REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2rcu_1_A DATA FIRST_RESID 32 DATA SEQUENCE DDYLQHSIVP TMHYQDSLPR LPIPKLEDTM KRYLNAQKPL LDDSQFRRTE DATA SEQUENCE ALCKNFETGV GKELHAHLLA QDKQNKHTSY ISGPWFDMYL TARDSIVLNF DATA SEQUENCE NPFMAFNPDP KSEYNDQLTR ATNLTVSAVR FLKTLQAGLL EPEVFHLNPS DATA SEQUENCE KSDTDAFKRL IRFVPPSLSW YGAYLVNAYP LDMSQYFRLF NSTRIPRPNR DATA SEQUENCE DELFTDTKAR HLLVLRKGHF YVFDVLDQDG NIVNPLEIQA HLKYILSDSS DATA SEQUENCE PVPEFPVAYL TSENRDVWAE LRQKLIFDGN EETLKKVDSA VFCLCLDDFP DATA SEQUENCE MKDLIHLSHT MLHGDGTNRW FDKSFNLIVA EDGTAAVHFE HSWGDGVAVL DATA SEQUENCE RFFNEVFRDS TQTPAITPQS QPAATNSSAS VETLSFNLSG ALKAGITAAK DATA SEQUENCE EKFDTTVKTL SIDSIQFQRG GKEFLKKKQL SPDAVAQLAF QMAFLRQYGQ DATA SEQUENCE TVATYESCST AAFKHGRTET IRPASIFTKR CSEAFVRDPS KHSVGELQHM DATA SEQUENCE MAECSKYHGQ LTKEAAMGQG FDRHLYALRY LATARGLNLP ELYLDPAYQQ DATA SEQUENCE MNHNILSTST LNSPAVSLGG FAPVVPDGFG IAYAVHDDWI GCNVSSYSGR DATA SEQUENCE NAREFLHCVQ KCLEDIFDAL EGKAIKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 32 D HA 0.000 nan 4.640 nan 0.000 0.175 32 D C 0.000 176.247 176.300 -0.088 0.000 2.045 32 D CA 0.000 54.011 54.000 0.018 0.000 0.868 32 D CB 0.000 40.885 40.800 0.142 0.000 0.688 33 D N -1.137 119.055 120.400 -0.346 0.000 2.325 33 D HA 0.125 4.765 4.640 -0.000 0.000 0.234 33 D C -0.523 175.490 176.300 -0.478 0.000 1.122 33 D CA 0.401 54.169 54.000 -0.388 0.000 0.850 33 D CB -0.265 40.281 40.800 -0.424 0.000 0.921 33 D HN 0.198 nan 8.370 nan 0.000 0.513 34 Y N 0.260 120.555 120.300 -0.007 0.000 2.360 34 Y HA 0.192 4.742 4.550 -0.000 0.000 0.337 34 Y C 1.164 176.998 175.900 -0.110 0.000 1.039 34 Y CA -1.177 56.845 58.100 -0.131 0.000 1.109 34 Y CB 1.160 39.410 38.460 -0.350 0.000 1.201 34 Y HN -0.249 nan 8.280 nan 0.000 0.458 35 L N -0.879 120.380 121.223 0.060 0.000 2.592 35 L HA 0.394 4.733 4.340 -0.000 0.000 0.227 35 L C 0.127 177.017 176.870 0.033 0.000 1.127 35 L CA 0.195 55.073 54.840 0.064 0.000 0.884 35 L CB -0.598 41.516 42.059 0.092 0.000 1.065 35 L HN 0.637 nan 8.230 nan 0.000 0.457 36 Q N -1.126 118.605 119.800 -0.115 0.000 2.482 36 Q HA 0.428 4.768 4.340 -0.000 0.000 0.286 36 Q C -1.367 174.390 176.000 -0.405 0.000 1.007 36 Q CA -0.605 55.141 55.803 -0.095 0.000 0.801 36 Q CB 1.656 30.364 28.738 -0.050 0.000 1.455 36 Q HN 0.378 nan 8.270 nan 0.000 0.398 37 H N -0.295 118.765 119.070 -0.017 0.000 2.535 37 H HA 0.286 4.842 4.556 -0.000 0.000 0.232 37 H C -0.869 174.419 175.328 -0.068 0.000 1.405 37 H CA -0.267 55.747 56.048 -0.057 0.000 1.224 37 H CB 1.289 31.034 29.762 -0.028 0.000 1.763 37 H HN 0.293 nan 8.280 nan 0.000 0.529 38 S N 1.181 116.862 115.700 -0.032 0.000 2.537 38 S HA 0.020 4.490 4.470 -0.000 0.000 0.286 38 S C 1.597 176.150 174.600 -0.077 0.000 1.299 38 S CA -0.390 57.786 58.200 -0.041 0.000 1.067 38 S CB 0.113 63.279 63.200 -0.056 0.000 0.864 38 S HN 0.602 nan 8.310 nan 0.000 0.494 39 I N 4.304 124.825 120.570 -0.083 0.000 2.876 39 I HA 0.253 4.423 4.170 -0.000 0.000 0.264 39 I C 0.176 176.158 176.117 -0.225 0.000 1.204 39 I CA 0.356 61.571 61.300 -0.141 0.000 1.485 39 I CB -0.163 37.758 38.000 -0.132 0.000 1.103 39 I HN 0.288 nan 8.210 nan 0.000 0.446 40 V N 3.945 123.735 119.914 -0.206 0.000 2.408 40 V HA 0.343 4.463 4.120 -0.000 0.000 0.267 40 V C -2.108 173.845 176.094 -0.235 0.000 1.047 40 V CA -1.554 60.562 62.300 -0.308 0.000 0.937 40 V CB 0.109 31.802 31.823 -0.216 0.000 0.999 40 V HN 0.083 nan 8.190 nan 0.000 0.472 41 P HA 0.043 nan 4.420 nan 0.000 0.265 41 P C 1.227 178.483 177.300 -0.073 0.000 1.187 41 P CA 0.352 63.362 63.100 -0.149 0.000 0.766 41 P CB 0.409 32.042 31.700 -0.112 0.000 0.820 42 T N 1.833 116.355 114.554 -0.054 0.000 2.649 42 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 42 T C 1.351 176.063 174.700 0.020 0.000 1.036 42 T CA 1.555 63.640 62.100 -0.025 0.000 1.157 42 T CB -0.382 68.455 68.868 -0.052 0.000 0.861 42 T HN 0.401 nan 8.240 nan 0.000 0.445 43 M N 0.345 119.962 119.600 0.027 0.000 2.493 43 M HA 0.213 4.692 4.480 -0.000 0.000 0.244 43 M C 1.278 177.618 176.300 0.067 0.000 1.182 43 M CA 0.166 55.501 55.300 0.058 0.000 0.981 43 M CB -0.791 31.840 32.600 0.052 0.000 1.551 43 M HN 0.249 nan 8.290 nan 0.000 0.476 44 H N 0.047 119.047 119.070 -0.117 0.000 2.457 44 H HA -0.152 4.404 4.556 -0.000 0.000 0.297 44 H C 0.791 175.967 175.328 -0.252 0.000 1.092 44 H CA 2.137 58.030 56.048 -0.259 0.000 1.309 44 H CB 0.128 29.603 29.762 -0.478 0.000 1.382 44 H HN 0.321 nan 8.280 nan 0.000 0.535 45 Y N -0.756 119.590 120.300 0.078 0.000 2.478 45 Y HA 0.032 4.582 4.550 -0.000 0.000 0.261 45 Y C 2.157 178.091 175.900 0.057 0.000 1.127 45 Y CA -0.088 58.051 58.100 0.066 0.000 1.288 45 Y CB 0.264 38.813 38.460 0.149 0.000 1.084 45 Y HN 0.134 nan 8.280 nan 0.000 0.530 46 Q N 0.664 120.566 119.800 0.170 0.000 2.077 46 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 46 Q C 1.249 177.287 176.000 0.063 0.000 0.989 46 Q CA 1.734 57.608 55.803 0.119 0.000 0.853 46 Q CB -0.457 28.345 28.738 0.108 0.000 0.907 46 Q HN 0.481 nan 8.270 nan 0.000 0.418 47 D N 0.004 120.429 120.400 0.042 0.000 2.218 47 D HA -0.082 4.558 4.640 -0.000 0.000 0.204 47 D C 1.475 177.783 176.300 0.013 0.000 0.976 47 D CA 1.427 55.439 54.000 0.021 0.000 0.853 47 D CB -0.049 40.758 40.800 0.012 0.000 0.939 47 D HN 0.317 nan 8.370 nan 0.000 0.481 48 S N -0.773 114.948 115.700 0.035 0.000 2.554 48 S HA 0.196 4.666 4.470 -0.000 0.000 0.226 48 S C 0.805 175.265 174.600 -0.234 0.000 0.980 48 S CA -0.482 57.723 58.200 0.009 0.000 0.939 48 S CB -0.075 63.222 63.200 0.161 0.000 0.832 48 S HN 0.051 nan 8.310 nan 0.000 0.486 49 L N 3.308 124.392 121.223 -0.232 0.000 2.514 49 L HA 0.224 4.564 4.340 -0.000 0.000 0.280 49 L C -1.912 174.594 176.870 -0.607 0.000 1.223 49 L CA -1.438 53.107 54.840 -0.492 0.000 0.864 49 L CB -0.108 41.839 42.059 -0.188 0.000 1.118 49 L HN 0.120 nan 8.230 nan 0.000 0.494 50 P HA 0.114 nan 4.420 nan 0.000 0.272 50 P C -0.880 176.375 177.300 -0.075 0.000 1.223 50 P CA -0.301 62.482 63.100 -0.528 0.000 0.784 50 P CB 0.563 31.923 31.700 -0.567 0.000 0.923 51 R N 1.044 121.516 120.500 -0.047 0.000 2.490 51 R HA 0.262 4.602 4.340 -0.000 0.000 0.280 51 R C 0.160 176.418 176.300 -0.071 0.000 1.077 51 R CA -0.959 55.122 56.100 -0.032 0.000 1.065 51 R CB -0.048 30.205 30.300 -0.078 0.000 1.003 51 R HN 0.390 nan 8.270 nan 0.000 0.470 52 L N 5.197 126.332 121.223 -0.148 0.000 2.584 52 L HA 0.068 4.408 4.340 -0.000 0.000 0.272 52 L C -2.138 174.509 176.870 -0.373 0.000 1.195 52 L CA -1.034 53.526 54.840 -0.465 0.000 0.920 52 L CB 0.010 41.932 42.059 -0.228 0.000 1.173 52 L HN 0.473 nan 8.230 nan 0.000 0.489 53 P HA 0.178 nan 4.420 nan 0.000 0.269 53 P C -0.788 176.369 177.300 -0.238 0.000 1.209 53 P CA 0.144 63.046 63.100 -0.331 0.000 0.776 53 P CB 0.456 31.950 31.700 -0.343 0.000 0.876 54 I N 4.580 124.967 120.570 -0.304 0.000 2.321 54 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 54 I C -1.968 173.945 176.117 -0.339 0.000 0.998 54 I CA -2.430 58.560 61.300 -0.517 0.000 1.227 54 I CB 1.268 38.879 38.000 -0.648 0.000 1.368 54 I HN 0.191 nan 8.210 nan 0.000 0.466 55 P HA 0.097 nan 4.420 nan 0.000 0.271 55 P C -0.798 176.477 177.300 -0.041 0.000 1.233 55 P CA -0.451 62.581 63.100 -0.113 0.000 0.789 55 P CB 0.449 32.161 31.700 0.020 0.000 0.951 56 K N 1.079 121.485 120.400 0.010 0.000 2.448 56 K HA 0.001 4.320 4.320 -0.000 0.000 0.278 56 K C 1.126 177.702 176.600 -0.039 0.000 1.009 56 K CA -0.332 55.959 56.287 0.007 0.000 0.995 56 K CB 0.066 32.572 32.500 0.010 0.000 0.917 56 K HN 0.313 nan 8.250 nan 0.000 0.481 57 L N 4.242 125.309 121.223 -0.260 0.000 2.127 57 L HA -0.232 4.108 4.340 -0.000 0.000 0.211 57 L C 2.202 179.027 176.870 -0.075 0.000 1.089 57 L CA 1.833 56.532 54.840 -0.235 0.000 0.757 57 L CB -0.484 41.300 42.059 -0.459 0.000 0.899 57 L HN 0.813 nan 8.230 nan 0.000 0.434 58 E N -1.753 118.415 120.200 -0.053 0.000 2.077 58 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 58 E C 1.525 178.133 176.600 0.014 0.000 0.989 58 E CA 1.454 57.846 56.400 -0.013 0.000 0.800 58 E CB -0.578 29.117 29.700 -0.008 0.000 0.746 58 E HN 0.459 nan 8.360 nan 0.000 0.452 59 D N 0.829 121.245 120.400 0.027 0.000 2.097 59 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 59 D C 2.058 178.410 176.300 0.087 0.000 0.989 59 D CA 2.034 56.066 54.000 0.054 0.000 0.827 59 D CB -0.646 40.187 40.800 0.054 0.000 0.966 59 D HN 0.223 nan 8.370 nan 0.000 0.456 60 T N 1.232 115.855 114.554 0.115 0.000 2.684 60 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 60 T C 1.911 176.657 174.700 0.077 0.000 1.036 60 T CA 1.203 63.401 62.100 0.163 0.000 1.148 60 T CB -0.068 68.909 68.868 0.182 0.000 0.863 60 T HN 0.072 nan 8.240 nan 0.000 0.436 61 M N 0.939 120.555 119.600 0.028 0.000 2.132 61 M HA 0.065 4.545 4.480 -0.000 0.000 0.263 61 M C 2.199 178.513 176.300 0.022 0.000 1.065 61 M CA 1.347 56.657 55.300 0.016 0.000 1.122 61 M CB -1.188 31.422 32.600 0.016 0.000 1.365 61 M HN 0.071 nan 8.290 nan 0.000 0.411 62 K N 0.858 121.272 120.400 0.024 0.000 2.009 62 K HA -0.109 4.211 4.320 -0.000 0.000 0.210 62 K C 2.076 178.681 176.600 0.008 0.000 1.049 62 K CA 1.687 57.989 56.287 0.024 0.000 0.929 62 K CB -0.247 32.275 32.500 0.037 0.000 0.714 62 K HN 0.222 nan 8.250 nan 0.000 0.440 63 R N -1.255 119.261 120.500 0.026 0.000 2.091 63 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 63 R C 2.335 178.458 176.300 -0.294 0.000 1.136 63 R CA 1.709 57.831 56.100 0.037 0.000 0.959 63 R CB -0.658 29.787 30.300 0.240 0.000 0.856 63 R HN 0.291 nan 8.270 nan 0.000 0.437 64 Y N 1.569 121.420 120.300 -0.749 0.000 2.070 64 Y HA -0.240 4.310 4.550 -0.000 0.000 0.280 64 Y C 1.892 177.461 175.900 -0.550 0.000 1.148 64 Y CA 1.620 59.001 58.100 -1.199 0.000 1.125 64 Y CB -0.472 37.547 38.460 -0.735 0.000 0.975 64 Y HN -0.051 nan 8.280 nan 0.000 0.492 65 L N 0.136 121.171 121.223 -0.313 0.000 2.042 65 L HA -0.294 4.046 4.340 -0.000 0.000 0.210 65 L C 2.213 179.084 176.870 0.001 0.000 1.076 65 L CA 1.500 56.234 54.840 -0.175 0.000 0.749 65 L CB -0.741 41.292 42.059 -0.042 0.000 0.893 65 L HN 0.271 nan 8.230 nan 0.000 0.432 66 N N 0.279 118.958 118.700 -0.035 0.000 2.149 66 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 66 N C 1.782 177.281 175.510 -0.018 0.000 1.019 66 N CA 1.606 54.654 53.050 -0.002 0.000 0.857 66 N CB -0.256 38.267 38.487 0.060 0.000 0.997 66 N HN 0.343 nan 8.380 nan 0.000 0.426 67 A N 0.370 123.156 122.820 -0.056 0.000 2.067 67 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 67 A C 1.983 179.532 177.584 -0.058 0.000 1.156 67 A CA 0.708 52.750 52.037 0.009 0.000 0.683 67 A CB -0.042 19.065 19.000 0.179 0.000 0.808 67 A HN 0.143 nan 8.150 nan 0.000 0.455 68 Q N -0.407 119.304 119.800 -0.149 0.000 2.331 68 Q HA -0.065 4.275 4.340 -0.000 0.000 0.203 68 Q C 1.787 177.811 176.000 0.040 0.000 0.944 68 Q CA 1.116 56.864 55.803 -0.091 0.000 0.892 68 Q CB -0.128 28.489 28.738 -0.201 0.000 0.983 68 Q HN 0.619 nan 8.270 nan 0.000 0.482 69 K N 1.176 121.576 120.400 -0.000 0.000 2.044 69 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 69 K C -0.871 175.632 176.600 -0.161 0.000 1.049 69 K CA 1.539 57.689 56.287 -0.228 0.000 0.927 69 K CB -0.839 31.473 32.500 -0.312 0.000 0.713 69 K HN 0.161 nan 8.250 nan 0.000 0.443 70 P HA -0.046 nan 4.420 nan 0.000 0.233 70 P C 0.624 177.911 177.300 -0.022 0.000 1.167 70 P CA 1.052 64.118 63.100 -0.056 0.000 0.770 70 P CB 0.148 31.829 31.700 -0.033 0.000 0.837 71 L N -2.103 119.112 121.223 -0.012 0.000 2.515 71 L HA 0.211 4.551 4.340 -0.000 0.000 0.223 71 L C 1.039 177.918 176.870 0.014 0.000 1.079 71 L CA 0.146 54.988 54.840 0.004 0.000 0.857 71 L CB -0.111 41.948 42.059 -0.000 0.000 1.050 71 L HN -0.122 nan 8.230 nan 0.000 0.476 72 L N 0.568 121.808 121.223 0.028 0.000 2.334 72 L HA 0.309 4.649 4.340 -0.000 0.000 0.276 72 L C -0.491 176.406 176.870 0.045 0.000 1.014 72 L CA -1.058 53.817 54.840 0.059 0.000 0.815 72 L CB 1.590 43.731 42.059 0.136 0.000 1.268 72 L HN 0.056 nan 8.230 nan 0.000 0.428 73 D N -0.260 120.166 120.400 0.043 0.000 2.363 73 D HA -0.024 4.616 4.640 -0.000 0.000 0.240 73 D C 0.439 176.774 176.300 0.059 0.000 1.236 73 D CA -0.376 53.644 54.000 0.033 0.000 0.927 73 D CB 0.759 41.575 40.800 0.027 0.000 1.150 73 D HN 0.397 nan 8.370 nan 0.000 0.458 74 D N -0.523 119.898 120.400 0.036 0.000 2.123 74 D HA -0.210 4.430 4.640 -0.000 0.000 0.196 74 D C 1.865 178.224 176.300 0.097 0.000 0.992 74 D CA 1.711 55.745 54.000 0.056 0.000 0.833 74 D CB -0.538 40.276 40.800 0.023 0.000 0.954 74 D HN 0.421 nan 8.370 nan 0.000 0.455 75 S N -0.089 115.649 115.700 0.063 0.000 2.368 75 S HA -0.171 4.299 4.470 -0.000 0.000 0.224 75 S C 1.886 176.518 174.600 0.053 0.000 1.029 75 S CA 1.143 59.373 58.200 0.051 0.000 0.988 75 S CB -0.065 63.154 63.200 0.030 0.000 0.838 75 S HN 0.216 nan 8.310 nan 0.000 0.462 76 Q N -0.635 119.200 119.800 0.058 0.000 2.096 76 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 76 Q C 1.895 177.923 176.000 0.046 0.000 0.982 76 Q CA 1.876 57.705 55.803 0.043 0.000 0.850 76 Q CB -0.351 28.413 28.738 0.045 0.000 0.901 76 Q HN 0.699 nan 8.270 nan 0.000 0.422 77 F N 1.279 121.203 119.950 -0.044 0.000 2.134 77 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 77 F C 2.196 177.967 175.800 -0.048 0.000 1.097 77 F CA 1.403 59.366 58.000 -0.061 0.000 1.264 77 F CB 0.067 39.028 39.000 -0.064 0.000 1.001 77 F HN -0.124 nan 8.300 nan 0.000 0.479 78 R N -0.063 120.492 120.500 0.092 0.000 2.091 78 R HA -0.207 4.133 4.340 -0.000 0.000 0.238 78 R C 2.475 178.726 176.300 -0.080 0.000 1.136 78 R CA 1.735 57.840 56.100 0.008 0.000 0.959 78 R CB -0.515 29.822 30.300 0.061 0.000 0.856 78 R HN 0.346 nan 8.270 nan 0.000 0.437 79 R N 0.406 120.867 120.500 -0.063 0.000 2.073 79 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 79 R C 1.741 177.970 176.300 -0.119 0.000 1.134 79 R CA 2.029 58.087 56.100 -0.069 0.000 0.952 79 R CB -0.397 29.880 30.300 -0.038 0.000 0.850 79 R HN 0.050 nan 8.270 nan 0.000 0.433 80 T N 0.851 115.298 114.554 -0.178 0.000 2.746 80 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 80 T C 1.553 176.080 174.700 -0.288 0.000 1.039 80 T CA 1.589 63.556 62.100 -0.222 0.000 1.142 80 T CB -0.214 68.487 68.868 -0.278 0.000 0.866 80 T HN 0.441 nan 8.240 nan 0.000 0.444 81 E N 0.767 120.701 120.200 -0.443 0.000 2.070 81 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 81 E C 2.421 178.919 176.600 -0.170 0.000 1.004 81 E CA 1.166 57.347 56.400 -0.365 0.000 0.805 81 E CB -0.214 29.255 29.700 -0.385 0.000 0.744 81 E HN 0.483 nan 8.360 nan 0.000 0.451 82 A N 0.699 123.443 122.820 -0.127 0.000 1.933 82 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 82 A C 2.171 179.717 177.584 -0.063 0.000 1.175 82 A CA 1.156 53.149 52.037 -0.073 0.000 0.628 82 A CB -0.604 18.363 19.000 -0.055 0.000 0.814 82 A HN 0.271 nan 8.150 nan 0.000 0.444 83 L N -0.931 120.244 121.223 -0.081 0.000 2.056 83 L HA -0.238 4.102 4.340 -0.000 0.000 0.207 83 L C 2.744 179.580 176.870 -0.057 0.000 1.078 83 L CA 1.295 56.091 54.840 -0.073 0.000 0.749 83 L CB -0.772 41.225 42.059 -0.104 0.000 0.901 83 L HN 0.481 nan 8.230 nan 0.000 0.433 84 C N 0.011 119.265 119.300 -0.077 0.000 2.413 84 C HA -0.172 4.288 4.460 -0.000 0.000 0.276 84 C C 2.815 177.818 174.990 0.021 0.000 1.248 84 C CA 0.752 59.747 59.018 -0.039 0.000 1.742 84 C CB -0.725 26.986 27.740 -0.048 0.000 2.017 84 C HN 0.432 nan 8.230 nan 0.000 0.481 85 K N 0.870 121.263 120.400 -0.012 0.000 2.032 85 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 85 K C 1.763 178.366 176.600 0.005 0.000 1.048 85 K CA 1.667 57.950 56.287 -0.006 0.000 0.927 85 K CB -0.249 32.240 32.500 -0.020 0.000 0.712 85 K HN 0.479 nan 8.250 nan 0.000 0.441 86 N N 0.308 119.013 118.700 0.009 0.000 2.244 86 N HA -0.145 4.595 4.740 -0.000 0.000 0.183 86 N C 1.594 177.121 175.510 0.028 0.000 1.016 86 N CA 0.898 53.953 53.050 0.009 0.000 0.866 86 N CB -0.298 38.191 38.487 0.004 0.000 0.980 86 N HN 0.108 nan 8.380 nan 0.000 0.430 87 F N 2.069 121.953 119.950 -0.110 0.000 2.113 87 F HA -0.092 4.435 4.527 -0.000 0.000 0.297 87 F C 2.437 178.173 175.800 -0.106 0.000 1.103 87 F CA 1.348 59.270 58.000 -0.132 0.000 1.248 87 F CB -0.159 38.718 39.000 -0.205 0.000 0.999 87 F HN 0.038 nan 8.300 nan 0.000 0.475 88 E N -0.678 119.533 120.200 0.020 0.000 2.110 88 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 88 E C 1.785 178.312 176.600 -0.122 0.000 0.988 88 E CA 1.765 58.123 56.400 -0.069 0.000 0.804 88 E CB -0.140 29.558 29.700 -0.004 0.000 0.745 88 E HN 0.532 nan 8.360 nan 0.000 0.458 89 T N -3.428 111.072 114.554 -0.090 0.000 3.060 89 T HA 0.277 4.627 4.350 -0.000 0.000 0.249 89 T C 0.893 175.534 174.700 -0.098 0.000 1.079 89 T CA 0.132 62.185 62.100 -0.078 0.000 1.013 89 T CB 0.974 69.814 68.868 -0.046 0.000 0.975 89 T HN 0.152 nan 8.240 nan 0.000 0.518 90 G N 0.706 109.419 108.800 -0.144 0.000 3.414 90 G HA2 0.381 4.341 3.960 -0.000 0.000 0.196 90 G HA3 0.381 4.341 3.960 -0.000 0.000 0.196 90 G C 0.896 175.674 174.900 -0.204 0.000 1.486 90 G CA 0.237 45.256 45.100 -0.136 0.000 0.811 90 G HN 0.066 nan 8.290 nan 0.000 0.704 91 V N 1.458 121.245 119.914 -0.212 0.000 2.490 91 V HA 0.004 4.124 4.120 -0.000 0.000 0.250 91 V C 2.710 178.532 176.094 -0.453 0.000 1.061 91 V CA 3.020 65.184 62.300 -0.226 0.000 1.064 91 V CB -0.698 31.062 31.823 -0.104 0.000 0.670 91 V HN 0.637 nan 8.190 nan 0.000 0.461 92 G N -0.788 107.395 108.800 -1.028 0.000 2.421 92 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.216 92 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.216 92 G C 1.621 176.143 174.900 -0.630 0.000 1.171 92 G CA 1.028 45.125 45.100 -1.672 0.000 0.775 92 G HN 0.520 nan 8.290 nan 0.000 0.543 93 K N 0.182 120.333 120.400 -0.415 0.000 2.020 93 K HA -0.169 4.151 4.320 -0.000 0.000 0.212 93 K C 2.464 179.026 176.600 -0.063 0.000 1.050 93 K CA 1.659 57.851 56.287 -0.159 0.000 0.929 93 K CB -0.089 32.337 32.500 -0.123 0.000 0.714 93 K HN 0.183 nan 8.250 nan 0.000 0.443 94 E N 0.796 120.935 120.200 -0.101 0.000 2.051 94 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 94 E C 2.201 178.798 176.600 -0.005 0.000 0.991 94 E CA 1.076 57.449 56.400 -0.045 0.000 0.799 94 E CB -0.309 29.353 29.700 -0.064 0.000 0.748 94 E HN 0.378 nan 8.360 nan 0.000 0.449 95 L N 0.177 121.377 121.223 -0.039 0.000 2.083 95 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 95 L C 2.642 179.590 176.870 0.129 0.000 1.083 95 L CA 1.287 56.153 54.840 0.044 0.000 0.752 95 L CB -0.489 41.599 42.059 0.048 0.000 0.899 95 L HN 0.184 nan 8.230 nan 0.000 0.433 96 H N 0.037 119.112 119.070 0.008 0.000 2.353 96 H HA -0.137 4.419 4.556 -0.000 0.000 0.300 96 H C 2.149 177.500 175.328 0.038 0.000 1.090 96 H CA 1.514 57.599 56.048 0.062 0.000 1.327 96 H CB 0.041 29.833 29.762 0.050 0.000 1.383 96 H HN 0.273 nan 8.280 nan 0.000 0.508 97 A N -0.445 122.381 122.820 0.010 0.000 1.908 97 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 97 A C 2.247 179.806 177.584 -0.042 0.000 1.181 97 A CA 2.132 54.141 52.037 -0.047 0.000 0.627 97 A CB -1.095 17.913 19.000 0.013 0.000 0.818 97 A HN 0.724 nan 8.150 nan 0.000 0.445 98 H N -1.218 117.819 119.070 -0.055 0.000 2.357 98 H HA -0.027 4.529 4.556 -0.000 0.000 0.301 98 H C 1.808 177.112 175.328 -0.039 0.000 1.082 98 H CA 1.599 57.628 56.048 -0.032 0.000 1.342 98 H CB -0.136 29.625 29.762 -0.003 0.000 1.389 98 H HN 0.334 nan 8.280 nan 0.000 0.511 99 L N 0.048 121.293 121.223 0.037 0.000 2.012 99 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 99 L C 2.055 178.825 176.870 -0.166 0.000 1.073 99 L CA 1.489 56.313 54.840 -0.026 0.000 0.748 99 L CB -0.553 41.502 42.059 -0.007 0.000 0.891 99 L HN 0.354 nan 8.230 nan 0.000 0.431 100 L N -1.009 120.046 121.223 -0.279 0.000 2.017 100 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 100 L C 2.692 179.452 176.870 -0.183 0.000 1.073 100 L CA 1.241 55.916 54.840 -0.275 0.000 0.745 100 L CB -0.993 40.869 42.059 -0.328 0.000 0.894 100 L HN 0.360 nan 8.230 nan 0.000 0.432 101 A N -0.447 122.264 122.820 -0.182 0.000 1.908 101 A HA -0.318 4.002 4.320 -0.000 0.000 0.218 101 A C 2.277 179.762 177.584 -0.164 0.000 1.181 101 A CA 2.149 54.083 52.037 -0.172 0.000 0.627 101 A CB -0.658 18.213 19.000 -0.214 0.000 0.818 101 A HN 0.522 nan 8.150 nan 0.000 0.445 102 Q N -0.741 118.943 119.800 -0.194 0.000 2.079 102 Q HA -0.240 4.100 4.340 -0.000 0.000 0.200 102 Q C 1.771 177.746 176.000 -0.042 0.000 0.974 102 Q CA 1.860 57.594 55.803 -0.114 0.000 0.840 102 Q CB -0.217 28.478 28.738 -0.071 0.000 0.898 102 Q HN 0.676 nan 8.270 nan 0.000 0.430 103 D N 0.066 120.435 120.400 -0.051 0.000 2.144 103 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 103 D C 1.460 177.737 176.300 -0.037 0.000 0.984 103 D CA 1.239 55.221 54.000 -0.031 0.000 0.834 103 D CB 0.138 40.901 40.800 -0.062 0.000 0.955 103 D HN 0.142 nan 8.370 nan 0.000 0.465 104 K N -0.507 119.861 120.400 -0.054 0.000 2.365 104 K HA -0.027 4.293 4.320 -0.000 0.000 0.199 104 K C 1.741 178.334 176.600 -0.012 0.000 1.045 104 K CA 0.571 56.834 56.287 -0.039 0.000 0.962 104 K CB 0.087 32.556 32.500 -0.053 0.000 0.759 104 K HN 0.385 nan 8.250 nan 0.000 0.469 105 Q N 0.024 119.820 119.800 -0.007 0.000 2.403 105 Q HA 0.075 4.415 4.340 -0.000 0.000 0.203 105 Q C -0.018 176.034 176.000 0.087 0.000 0.932 105 Q CA 0.294 56.112 55.803 0.026 0.000 0.945 105 Q CB 0.427 29.171 28.738 0.009 0.000 1.045 105 Q HN 0.204 nan 8.270 nan 0.000 0.511 106 N N 0.424 119.173 118.700 0.081 0.000 2.664 106 N HA 0.117 4.857 4.740 -0.000 0.000 0.287 106 N C -0.363 175.133 175.510 -0.023 0.000 1.869 106 N CA 0.012 53.133 53.050 0.118 0.000 0.832 106 N CB 0.795 39.306 38.487 0.040 0.000 1.293 106 N HN 0.044 nan 8.380 nan 0.000 0.498 107 K N 0.221 120.664 120.400 0.071 0.000 2.555 107 K HA -0.063 4.257 4.320 -0.000 0.000 0.193 107 K C 1.531 178.119 176.600 -0.020 0.000 1.032 107 K CA 0.672 56.960 56.287 0.002 0.000 1.004 107 K CB -0.010 32.503 32.500 0.021 0.000 0.804 107 K HN 0.456 nan 8.250 nan 0.000 0.496 108 H N -1.644 117.402 119.070 -0.040 0.000 2.548 108 H HA 0.102 4.658 4.556 -0.000 0.000 0.265 108 H C 0.766 175.988 175.328 -0.176 0.000 0.969 108 H CA 0.459 56.463 56.048 -0.074 0.000 1.155 108 H CB 0.265 30.018 29.762 -0.015 0.000 1.394 108 H HN -0.095 nan 8.280 nan 0.000 0.570 109 T N 0.131 114.360 114.554 -0.541 0.000 2.572 109 T HA 0.451 4.800 4.350 -0.000 0.000 0.274 109 T C -0.917 173.668 174.700 -0.191 0.000 0.949 109 T CA 0.031 61.903 62.100 -0.380 0.000 1.126 109 T CB 1.278 70.032 68.868 -0.191 0.000 1.478 109 T HN 0.454 nan 8.240 nan 0.000 0.492 110 S N -0.231 115.434 115.700 -0.058 0.000 2.638 110 S HA 0.445 4.915 4.470 -0.000 0.000 0.302 110 S C 0.699 175.268 174.600 -0.052 0.000 1.096 110 S CA -0.369 57.791 58.200 -0.067 0.000 0.953 110 S CB 0.944 64.066 63.200 -0.130 0.000 1.107 110 S HN 0.916 nan 8.310 nan 0.000 0.503 111 Y N 0.354 120.609 120.300 -0.074 0.000 2.497 111 Y HA 0.256 4.806 4.550 -0.000 0.000 0.292 111 Y C 1.407 177.297 175.900 -0.016 0.000 1.137 111 Y CA 0.673 58.749 58.100 -0.040 0.000 1.285 111 Y CB -0.240 38.190 38.460 -0.050 0.000 0.991 111 Y HN 0.539 nan 8.280 nan 0.000 0.556 112 I N -0.444 119.716 120.570 -0.685 0.000 4.070 112 I HA 0.084 4.254 4.170 -0.000 0.000 0.328 112 I C 2.323 178.296 176.117 -0.240 0.000 1.298 112 I CA 0.384 61.360 61.300 -0.540 0.000 1.173 112 I CB -0.324 37.164 38.000 -0.853 0.000 1.051 112 I HN 0.290 nan 8.210 nan 0.000 0.409 113 S N 0.416 116.021 115.700 -0.158 0.000 2.359 113 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 113 S C 2.207 176.892 174.600 0.143 0.000 1.035 113 S CA 1.868 60.057 58.200 -0.019 0.000 1.018 113 S CB -0.903 62.364 63.200 0.112 0.000 0.876 113 S HN 0.573 nan 8.310 nan 0.000 0.448 114 G N 1.834 110.721 108.800 0.145 0.000 2.433 114 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.216 114 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.216 114 G C -0.668 174.254 174.900 0.036 0.000 1.186 114 G CA 0.908 46.114 45.100 0.176 0.000 0.779 114 G HN 0.483 nan 8.290 nan 0.000 0.543 115 P HA -0.149 nan 4.420 nan 0.000 0.216 115 P C 1.501 178.810 177.300 0.015 0.000 1.150 115 P CA 1.028 63.822 63.100 -0.510 0.000 0.843 115 P CB -0.105 31.291 31.700 -0.507 0.000 0.787 116 W N -1.443 119.739 121.300 -0.195 0.000 2.443 116 W HA -0.093 4.566 4.660 -0.000 0.000 0.296 116 W C 1.648 178.098 176.519 -0.115 0.000 1.202 116 W CA 0.567 57.759 57.345 -0.256 0.000 1.312 116 W CB -0.506 28.742 29.460 -0.354 0.000 1.120 116 W HN -0.116 nan 8.180 nan 0.000 0.536 117 F N 1.582 121.631 119.950 0.164 0.000 2.126 117 F HA -0.239 4.287 4.527 -0.000 0.000 0.299 117 F C 2.052 177.887 175.800 0.059 0.000 1.096 117 F CA 1.915 59.993 58.000 0.130 0.000 1.255 117 F CB -1.143 37.930 39.000 0.122 0.000 0.997 117 F HN -0.205 nan 8.300 nan 0.000 0.479 118 D N -0.472 120.072 120.400 0.239 0.000 2.123 118 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 118 D C 2.401 178.732 176.300 0.052 0.000 0.992 118 D CA 0.995 55.099 54.000 0.173 0.000 0.833 118 D CB -0.381 40.582 40.800 0.272 0.000 0.954 118 D HN 0.071 nan 8.370 nan 0.000 0.455 119 M N -0.517 119.025 119.600 -0.098 0.000 2.108 119 M HA -0.228 4.251 4.480 -0.000 0.000 0.261 119 M C 1.529 177.566 176.300 -0.438 0.000 1.066 119 M CA 1.624 56.741 55.300 -0.305 0.000 1.107 119 M CB -0.638 31.535 32.600 -0.712 0.000 1.356 119 M HN 0.153 nan 8.290 nan 0.000 0.406 120 Y N 0.076 120.127 120.300 -0.415 0.000 2.184 120 Y HA -0.117 4.432 4.550 -0.000 0.000 0.290 120 Y C 2.366 178.054 175.900 -0.353 0.000 1.129 120 Y CA 1.176 58.948 58.100 -0.548 0.000 1.144 120 Y CB -0.254 37.933 38.460 -0.456 0.000 0.995 120 Y HN 0.172 nan 8.280 nan 0.000 0.513 121 L N -0.630 120.612 121.223 0.031 0.000 2.341 121 L HA -0.088 4.252 4.340 -0.000 0.000 0.214 121 L C 2.308 179.192 176.870 0.023 0.000 1.115 121 L CA 1.440 56.305 54.840 0.042 0.000 0.820 121 L CB -0.567 41.553 42.059 0.102 0.000 0.944 121 L HN 0.320 nan 8.230 nan 0.000 0.452 122 T N -2.690 111.878 114.554 0.023 0.000 3.081 122 T HA 0.212 4.562 4.350 -0.000 0.000 0.255 122 T C 0.978 175.689 174.700 0.018 0.000 1.113 122 T CA 0.205 62.325 62.100 0.033 0.000 1.082 122 T CB -0.150 68.752 68.868 0.057 0.000 0.939 122 T HN 0.165 nan 8.240 nan 0.000 0.506 123 A N 1.969 124.777 122.820 -0.019 0.000 2.520 123 A HA 0.386 4.706 4.320 -0.000 0.000 0.245 123 A C 1.373 178.988 177.584 0.051 0.000 1.072 123 A CA -0.530 51.519 52.037 0.020 0.000 0.761 123 A CB 0.243 19.229 19.000 -0.024 0.000 1.004 123 A HN 0.301 nan 8.150 nan 0.000 0.499 124 R N 1.218 121.763 120.500 0.075 0.000 2.265 124 R HA 0.055 4.394 4.340 -0.000 0.000 0.194 124 R C -0.484 175.874 176.300 0.097 0.000 0.931 124 R CA 0.090 56.235 56.100 0.075 0.000 1.032 124 R CB -0.134 30.199 30.300 0.056 0.000 0.980 124 R HN 0.722 nan 8.270 nan 0.000 0.497 125 D N 1.137 121.612 120.400 0.124 0.000 2.357 125 D HA -0.035 4.605 4.640 -0.000 0.000 0.242 125 D C 0.149 176.539 176.300 0.150 0.000 1.153 125 D CA 0.162 54.232 54.000 0.115 0.000 0.918 125 D CB 0.774 41.631 40.800 0.095 0.000 1.181 125 D HN -0.152 nan 8.370 nan 0.000 0.435 126 S N 0.223 115.982 115.700 0.099 0.000 2.573 126 S HA -0.060 4.410 4.470 -0.000 0.000 0.297 126 S C 1.735 176.430 174.600 0.158 0.000 1.280 126 S CA -0.487 57.767 58.200 0.089 0.000 1.061 126 S CB -0.057 63.157 63.200 0.022 0.000 0.812 126 S HN 0.424 nan 8.310 nan 0.000 0.500 127 I N 3.533 124.196 120.570 0.156 0.000 2.676 127 I HA 0.113 4.283 4.170 -0.000 0.000 0.259 127 I C 0.319 176.511 176.117 0.126 0.000 1.194 127 I CA 0.133 61.578 61.300 0.242 0.000 1.473 127 I CB -0.356 37.756 38.000 0.187 0.000 1.096 127 I HN 0.264 nan 8.210 nan 0.000 0.443 128 V N 3.758 123.629 119.914 -0.071 0.000 2.572 128 V HA 0.081 4.200 4.120 -0.000 0.000 0.291 128 V C 1.182 177.248 176.094 -0.047 0.000 1.039 128 V CA -0.000 62.193 62.300 -0.178 0.000 1.055 128 V CB 0.819 32.357 31.823 -0.475 0.000 0.969 128 V HN 0.632 nan 8.190 nan 0.000 0.482 129 L N 1.490 122.723 121.223 0.017 0.000 3.153 129 L HA -0.398 3.942 4.340 -0.000 0.000 0.369 129 L C 1.922 178.776 176.870 -0.027 0.000 3.110 129 L CA 2.047 56.907 54.840 0.033 0.000 2.423 129 L CB -1.423 40.668 42.059 0.053 0.000 2.474 129 L HN 0.683 nan 8.230 nan 0.000 0.797 130 N N -0.600 118.042 118.700 -0.097 0.000 2.137 130 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 130 N C 1.270 176.354 175.510 -0.711 0.000 1.017 130 N CA 2.296 55.105 53.050 -0.402 0.000 0.859 130 N CB -0.095 38.134 38.487 -0.429 0.000 1.002 130 N HN 0.461 nan 8.380 nan 0.000 0.428 131 F N -1.276 118.666 119.950 -0.013 0.000 2.334 131 F HA 0.270 4.796 4.527 -0.000 0.000 0.269 131 F C -0.004 175.767 175.800 -0.047 0.000 0.879 131 F CA -0.693 57.301 58.000 -0.011 0.000 1.102 131 F CB -0.315 38.714 39.000 0.048 0.000 1.032 131 F HN -0.293 nan 8.300 nan 0.000 0.782 132 N N 3.836 122.586 118.700 0.084 0.000 2.429 132 N HA 0.153 4.893 4.740 -0.000 0.000 0.271 132 N C -2.589 172.710 175.510 -0.352 0.000 1.272 132 N CA -0.826 52.091 53.050 -0.222 0.000 0.921 132 N CB 0.077 38.488 38.487 -0.127 0.000 1.128 132 N HN 0.035 nan 8.380 nan 0.000 0.481 133 P HA 0.476 nan 4.420 nan 0.000 0.287 133 P C -1.004 176.088 177.300 -0.346 0.000 1.296 133 P CA -0.679 62.162 63.100 -0.432 0.000 0.811 133 P CB 0.714 32.112 31.700 -0.505 0.000 1.211 134 F N -1.383 118.472 119.950 -0.158 0.000 2.613 134 F HA 0.783 5.309 4.527 -0.000 0.000 0.314 134 F C -1.040 174.743 175.800 -0.028 0.000 1.075 134 F CA -1.515 56.466 58.000 -0.032 0.000 0.945 134 F CB 1.536 40.585 39.000 0.081 0.000 1.310 134 F HN 0.156 nan 8.300 nan 0.000 0.467 135 M N 2.493 122.111 119.600 0.031 0.000 2.326 135 M HA 0.897 5.377 4.480 -0.000 0.000 0.306 135 M C -1.531 174.821 176.300 0.086 0.000 1.054 135 M CA -0.974 54.191 55.300 -0.225 0.000 0.922 135 M CB 1.933 34.106 32.600 -0.712 0.000 1.632 135 M HN 0.900 nan 8.290 nan 0.000 0.436 136 A N 2.943 125.890 122.820 0.211 0.000 2.312 136 A HA 0.843 5.163 4.320 -0.000 0.000 0.326 136 A C -1.112 176.695 177.584 0.372 0.000 1.172 136 A CA -0.535 51.703 52.037 0.335 0.000 0.821 136 A CB 0.562 19.790 19.000 0.380 0.000 1.166 136 A HN 0.765 nan 8.150 nan 0.000 0.493 137 F N 1.185 121.407 119.950 0.454 0.000 2.389 137 F HA 0.197 4.723 4.527 -0.001 0.000 0.337 137 F C 1.130 177.037 175.800 0.179 0.000 1.112 137 F CA 0.344 58.509 58.000 0.274 0.000 1.192 137 F CB 0.761 39.813 39.000 0.086 0.000 1.185 137 F HN 0.685 nan 8.300 nan 0.000 0.552 138 N N 2.736 121.595 118.700 0.266 0.000 2.415 138 N HA 0.135 4.875 4.740 -0.000 0.000 0.248 138 N C -2.418 173.310 175.510 0.365 0.000 1.271 138 N CA -1.031 52.157 53.050 0.230 0.000 0.913 138 N CB 0.212 38.754 38.487 0.090 0.000 1.129 138 N HN 0.235 nan 8.380 nan 0.000 0.444 139 P HA -0.036 nan 4.420 nan 0.000 0.271 139 P C -0.811 176.634 177.300 0.242 0.000 1.233 139 P CA -0.047 63.188 63.100 0.224 0.000 0.789 139 P CB 0.397 32.189 31.700 0.153 0.000 0.951 140 D N 1.609 122.079 120.400 0.116 0.000 2.458 140 D HA 0.008 4.648 4.640 -0.000 0.000 0.243 140 D C -1.416 174.915 176.300 0.051 0.000 1.146 140 D CA -1.462 52.541 54.000 0.005 0.000 0.877 140 D CB 0.448 41.229 40.800 -0.031 0.000 1.176 140 D HN 0.094 nan 8.370 nan 0.000 0.461 141 P HA -0.091 nan 4.420 nan 0.000 0.221 141 P C -0.293 177.025 177.300 0.030 0.000 1.145 141 P CA 1.112 64.240 63.100 0.046 0.000 0.795 141 P CB 0.201 31.918 31.700 0.029 0.000 0.775 142 K N -0.248 120.157 120.400 0.008 0.000 2.263 142 K HA 0.235 4.554 4.320 -0.000 0.000 0.282 142 K C 1.152 177.836 176.600 0.140 0.000 1.089 142 K CA -0.186 56.141 56.287 0.066 0.000 0.907 142 K CB 0.583 33.103 32.500 0.032 0.000 1.148 142 K HN -0.103 nan 8.250 nan 0.000 0.470 143 S N 2.667 118.429 115.700 0.104 0.000 2.378 143 S HA -0.236 4.233 4.470 -0.000 0.000 0.229 143 S C 1.279 175.934 174.600 0.092 0.000 1.052 143 S CA 1.616 59.868 58.200 0.087 0.000 1.084 143 S CB -0.106 63.130 63.200 0.059 0.000 0.950 143 S HN 0.640 nan 8.310 nan 0.000 0.440 144 E N -0.557 119.698 120.200 0.092 0.000 2.418 144 E HA -0.057 4.293 4.350 -0.000 0.000 0.197 144 E C 1.108 177.672 176.600 -0.060 0.000 1.026 144 E CA 0.466 56.867 56.400 0.003 0.000 0.862 144 E CB -0.145 29.526 29.700 -0.048 0.000 0.799 144 E HN 0.613 nan 8.360 nan 0.000 0.518 145 Y N 0.949 121.237 120.300 -0.019 0.000 2.632 145 Y HA -0.003 4.547 4.550 -0.000 0.000 0.301 145 Y C 1.524 177.406 175.900 -0.029 0.000 1.172 145 Y CA 0.480 58.561 58.100 -0.032 0.000 1.328 145 Y CB 0.119 38.548 38.460 -0.052 0.000 1.016 145 Y HN 0.048 nan 8.280 nan 0.000 0.529 146 N N 0.428 119.184 118.700 0.093 0.000 2.322 146 N HA -0.053 4.687 4.740 -0.000 0.000 0.194 146 N C -0.250 175.275 175.510 0.024 0.000 1.126 146 N CA 0.198 53.284 53.050 0.060 0.000 0.845 146 N CB -0.139 38.390 38.487 0.070 0.000 0.976 146 N HN 0.381 nan 8.380 nan 0.000 0.475 147 D N 1.262 121.659 120.400 -0.006 0.000 2.533 147 D HA -0.099 4.540 4.640 -0.000 0.000 0.236 147 D C 1.371 177.663 176.300 -0.014 0.000 1.137 147 D CA 0.286 54.272 54.000 -0.023 0.000 0.867 147 D CB 0.981 41.745 40.800 -0.061 0.000 1.170 147 D HN 0.066 nan 8.370 nan 0.000 0.474 148 Q N 2.599 122.393 119.800 -0.010 0.000 2.030 148 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 148 Q C 1.775 177.773 176.000 -0.004 0.000 0.986 148 Q CA 1.250 57.050 55.803 -0.006 0.000 0.843 148 Q CB -0.131 28.598 28.738 -0.015 0.000 0.904 148 Q HN 0.700 nan 8.270 nan 0.000 0.420 149 L N 0.454 121.668 121.223 -0.015 0.000 2.017 149 L HA -0.146 4.193 4.340 -0.000 0.000 0.208 149 L C 2.164 179.028 176.870 -0.010 0.000 1.073 149 L CA 2.318 57.151 54.840 -0.012 0.000 0.745 149 L CB -1.025 41.018 42.059 -0.027 0.000 0.894 149 L HN 0.211 nan 8.230 nan 0.000 0.432 150 T N -0.408 114.127 114.554 -0.031 0.000 2.684 150 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 150 T C 2.066 176.768 174.700 0.003 0.000 1.036 150 T CA 1.864 63.940 62.100 -0.039 0.000 1.148 150 T CB -0.269 68.535 68.868 -0.107 0.000 0.863 150 T HN 0.326 nan 8.240 nan 0.000 0.436 151 R N 0.489 120.994 120.500 0.009 0.000 2.090 151 R HA 0.098 4.438 4.340 -0.000 0.000 0.228 151 R C 2.648 178.959 176.300 0.018 0.000 1.110 151 R CA 0.994 57.103 56.100 0.014 0.000 0.973 151 R CB -0.337 29.969 30.300 0.010 0.000 0.869 151 R HN 0.374 nan 8.270 nan 0.000 0.440 152 A N -0.043 122.800 122.820 0.039 0.000 1.902 152 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 152 A C 2.085 179.731 177.584 0.103 0.000 1.181 152 A CA 1.992 54.077 52.037 0.079 0.000 0.623 152 A CB -0.773 18.276 19.000 0.082 0.000 0.818 152 A HN 0.374 nan 8.150 nan 0.000 0.443 153 T N 0.709 115.310 114.554 0.078 0.000 2.674 153 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 153 T C 1.868 176.617 174.700 0.081 0.000 1.039 153 T CA 1.483 63.636 62.100 0.087 0.000 1.150 153 T CB -0.410 68.486 68.868 0.047 0.000 0.864 153 T HN 0.480 nan 8.240 nan 0.000 0.427 154 N N 1.182 119.912 118.700 0.048 0.000 2.166 154 N HA 0.041 4.781 4.740 -0.000 0.000 0.186 154 N C 1.887 177.396 175.510 -0.001 0.000 1.019 154 N CA 0.802 53.867 53.050 0.025 0.000 0.856 154 N CB -0.484 38.016 38.487 0.021 0.000 0.993 154 N HN 0.333 nan 8.380 nan 0.000 0.426 155 L N 0.430 121.643 121.223 -0.016 0.000 2.056 155 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 155 L C 2.176 179.100 176.870 0.091 0.000 1.078 155 L CA 1.007 55.812 54.840 -0.058 0.000 0.749 155 L CB -0.659 41.336 42.059 -0.106 0.000 0.901 155 L HN 0.130 nan 8.230 nan 0.000 0.433 156 T N -0.589 114.091 114.554 0.210 0.000 2.708 156 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 156 T C 1.973 176.866 174.700 0.321 0.000 1.037 156 T CA 1.440 63.776 62.100 0.394 0.000 1.146 156 T CB -0.214 68.865 68.868 0.351 0.000 0.865 156 T HN 0.049 nan 8.240 nan 0.000 0.435 157 V N 1.370 121.398 119.914 0.190 0.000 2.343 157 V HA -0.158 3.961 4.120 -0.000 0.000 0.247 157 V C 2.700 178.875 176.094 0.136 0.000 1.051 157 V CA 1.737 64.124 62.300 0.145 0.000 1.036 157 V CB -0.726 31.150 31.823 0.089 0.000 0.654 157 V HN 0.433 nan 8.190 nan 0.000 0.451 158 S N 0.224 115.984 115.700 0.099 0.000 2.368 158 S HA -0.160 4.309 4.470 -0.000 0.000 0.225 158 S C 2.238 176.941 174.600 0.172 0.000 1.030 158 S CA 1.385 59.633 58.200 0.079 0.000 0.999 158 S CB -0.484 62.701 63.200 -0.026 0.000 0.844 158 S HN 0.654 nan 8.310 nan 0.000 0.459 159 A N 1.023 123.972 122.820 0.216 0.000 1.940 159 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 159 A C 2.283 180.176 177.584 0.515 0.000 1.176 159 A CA 1.549 53.849 52.037 0.439 0.000 0.631 159 A CB -0.765 18.480 19.000 0.408 0.000 0.814 159 A HN 0.368 nan 8.150 nan 0.000 0.446 160 V N -0.467 119.672 119.914 0.375 0.000 2.548 160 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 160 V C 2.530 178.693 176.094 0.116 0.000 1.055 160 V CA 1.919 64.336 62.300 0.195 0.000 1.065 160 V CB -0.799 31.117 31.823 0.154 0.000 0.681 160 V HN 0.501 nan 8.190 nan 0.000 0.462 161 R N -0.684 119.904 120.500 0.148 0.000 2.081 161 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 161 R C 2.209 178.620 176.300 0.185 0.000 1.131 161 R CA 1.967 58.131 56.100 0.106 0.000 0.960 161 R CB -0.498 29.855 30.300 0.088 0.000 0.856 161 R HN 0.527 nan 8.270 nan 0.000 0.436 162 F N 1.318 121.362 119.950 0.157 0.000 2.095 162 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 162 F C 2.117 178.039 175.800 0.203 0.000 1.104 162 F CA 1.478 59.638 58.000 0.267 0.000 1.232 162 F CB -0.220 39.075 39.000 0.491 0.000 0.987 162 F HN -0.013 nan 8.300 nan 0.000 0.475 163 L N 0.555 121.895 121.223 0.194 0.000 2.013 163 L HA -0.299 4.041 4.340 -0.000 0.000 0.212 163 L C 2.372 179.236 176.870 -0.010 0.000 1.073 163 L CA 1.884 56.574 54.840 -0.250 0.000 0.753 163 L CB -0.514 41.070 42.059 -0.791 0.000 0.890 163 L HN 0.133 nan 8.230 nan 0.000 0.432 164 K N -1.049 119.374 120.400 0.038 0.000 2.097 164 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 164 K C 1.913 178.673 176.600 0.266 0.000 1.050 164 K CA 1.846 58.217 56.287 0.140 0.000 0.938 164 K CB -0.215 32.317 32.500 0.054 0.000 0.718 164 K HN 0.426 nan 8.250 nan 0.000 0.442 165 T N 2.110 116.784 114.554 0.201 0.000 2.708 165 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 165 T C 1.746 176.392 174.700 -0.091 0.000 1.037 165 T CA 0.961 63.089 62.100 0.046 0.000 1.146 165 T CB -0.215 68.616 68.868 -0.060 0.000 0.865 165 T HN 0.080 nan 8.240 nan 0.000 0.435 166 L N 1.309 122.485 121.223 -0.077 0.000 2.012 166 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 166 L C 2.399 179.298 176.870 0.048 0.000 1.073 166 L CA 1.801 56.643 54.840 0.004 0.000 0.748 166 L CB -0.781 41.403 42.059 0.207 0.000 0.891 166 L HN 0.242 nan 8.230 nan 0.000 0.431 167 Q N -0.892 118.954 119.800 0.076 0.000 2.224 167 Q HA -0.074 4.266 4.340 -0.000 0.000 0.203 167 Q C 2.054 178.067 176.000 0.021 0.000 0.970 167 Q CA 1.232 57.078 55.803 0.071 0.000 0.865 167 Q CB -0.256 28.533 28.738 0.085 0.000 0.922 167 Q HN 0.691 nan 8.270 nan 0.000 0.445 168 A N 0.091 122.895 122.820 -0.027 0.000 2.167 168 A HA 0.189 4.509 4.320 -0.000 0.000 0.214 168 A C 1.580 179.074 177.584 -0.150 0.000 1.151 168 A CA 0.861 52.818 52.037 -0.133 0.000 0.735 168 A CB -0.394 18.370 19.000 -0.394 0.000 0.802 168 A HN 0.459 nan 8.150 nan 0.000 0.467 169 G N -1.149 107.586 108.800 -0.109 0.000 2.153 169 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.252 169 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.252 169 G C 0.602 175.412 174.900 -0.150 0.000 0.994 169 G CA 0.570 45.608 45.100 -0.103 0.000 0.698 169 G HN 0.504 nan 8.290 nan 0.000 0.521 170 L N -0.907 120.188 121.223 -0.215 0.000 2.567 170 L HA 0.383 4.723 4.340 -0.000 0.000 0.225 170 L C 1.385 178.143 176.870 -0.188 0.000 1.119 170 L CA -0.320 54.370 54.840 -0.249 0.000 0.871 170 L CB 0.124 41.913 42.059 -0.450 0.000 1.036 170 L HN 0.313 nan 8.230 nan 0.000 0.459 171 L N 0.973 122.098 121.223 -0.164 0.000 2.367 171 L HA 0.137 4.477 4.340 -0.000 0.000 0.275 171 L C 0.528 177.360 176.870 -0.064 0.000 1.129 171 L CA 0.146 54.901 54.840 -0.142 0.000 0.839 171 L CB 0.452 42.386 42.059 -0.209 0.000 1.133 171 L HN 0.030 nan 8.230 nan 0.000 0.453 172 E N 6.102 126.297 120.200 -0.008 0.000 2.392 172 E HA 0.113 4.462 4.350 -0.000 0.000 0.264 172 E C -2.145 174.498 176.600 0.071 0.000 1.024 172 E CA -1.535 54.893 56.400 0.045 0.000 0.903 172 E CB 0.204 29.956 29.700 0.087 0.000 0.963 172 E HN 0.502 nan 8.360 nan 0.000 0.432 173 P HA -0.071 nan 4.420 nan 0.000 0.267 173 P C -0.577 176.815 177.300 0.153 0.000 1.200 173 P CA 0.204 63.400 63.100 0.160 0.000 0.772 173 P CB 0.458 32.374 31.700 0.361 0.000 0.855 174 E N 2.319 122.584 120.200 0.108 0.000 2.299 174 E HA 0.271 4.621 4.350 -0.000 0.000 0.272 174 E C -1.161 175.481 176.600 0.070 0.000 1.043 174 E CA 0.129 56.599 56.400 0.118 0.000 0.895 174 E CB -0.060 29.717 29.700 0.128 0.000 1.011 174 E HN 0.063 nan 8.360 nan 0.000 0.432 175 V N 5.926 125.859 119.914 0.033 0.000 2.668 175 V HA 0.282 4.402 4.120 -0.000 0.000 0.304 175 V C -0.905 175.078 176.094 -0.185 0.000 1.071 175 V CA -0.958 61.242 62.300 -0.167 0.000 0.894 175 V CB 1.293 32.895 31.823 -0.368 0.000 1.008 175 V HN 0.641 nan 8.190 nan 0.000 0.425 176 F N 4.612 124.411 119.950 -0.251 0.000 2.420 176 F HA 0.602 5.129 4.527 -0.000 0.000 0.352 176 F C 0.115 175.754 175.800 -0.270 0.000 1.108 176 F CA -0.114 57.788 58.000 -0.163 0.000 1.162 176 F CB 0.435 39.401 39.000 -0.057 0.000 1.118 176 F HN 0.587 nan 8.300 nan 0.000 0.510 177 H N 6.394 125.060 119.070 -0.674 0.000 2.481 177 H HA 0.318 4.874 4.556 -0.000 0.000 0.333 177 H C 0.892 175.678 175.328 -0.904 0.000 1.066 177 H CA -0.650 55.028 56.048 -0.618 0.000 1.209 177 H CB 1.614 31.160 29.762 -0.360 0.000 1.445 177 H HN 0.685 nan 8.280 nan 0.000 0.488 178 L N 1.543 122.449 121.223 -0.528 0.000 2.201 178 L HA -0.083 4.257 4.340 -0.000 0.000 0.212 178 L C 0.322 177.068 176.870 -0.206 0.000 1.105 178 L CA 1.070 55.699 54.840 -0.351 0.000 0.775 178 L CB 0.065 42.048 42.059 -0.126 0.000 0.913 178 L HN 0.627 nan 8.230 nan 0.000 0.440 179 N N -1.290 117.303 118.700 -0.178 0.000 2.653 179 N HA 0.184 4.923 4.740 -0.000 0.000 0.261 179 N C -2.175 173.240 175.510 -0.157 0.000 1.216 179 N CA -1.256 51.714 53.050 -0.135 0.000 0.784 179 N CB 1.306 39.726 38.487 -0.112 0.000 1.327 179 N HN -0.302 nan 8.380 nan 0.000 0.539 180 P HA -0.106 nan 4.420 nan 0.000 0.218 180 P C 0.835 177.996 177.300 -0.232 0.000 1.146 180 P CA 1.073 63.996 63.100 -0.295 0.000 0.813 180 P CB 0.351 31.925 31.700 -0.209 0.000 0.778 181 S N -0.533 115.081 115.700 -0.144 0.000 2.383 181 S HA -0.184 4.286 4.470 -0.000 0.000 0.229 181 S C 1.867 176.405 174.600 -0.104 0.000 1.030 181 S CA 1.325 59.464 58.200 -0.102 0.000 1.002 181 S CB -0.450 62.708 63.200 -0.071 0.000 0.829 181 S HN 0.307 nan 8.310 nan 0.000 0.467 182 K N 0.696 121.020 120.400 -0.126 0.000 2.168 182 K HA 0.045 4.364 4.320 -0.000 0.000 0.201 182 K C 2.025 178.532 176.600 -0.155 0.000 1.049 182 K CA 1.194 57.410 56.287 -0.117 0.000 0.974 182 K CB 0.032 32.462 32.500 -0.117 0.000 0.792 182 K HN 0.448 nan 8.250 nan 0.000 0.463 183 S N -0.642 114.914 115.700 -0.240 0.000 2.506 183 S HA 0.010 4.480 4.470 -0.000 0.000 0.219 183 S C 0.608 175.010 174.600 -0.331 0.000 1.031 183 S CA -0.101 57.888 58.200 -0.352 0.000 0.911 183 S CB 0.210 63.185 63.200 -0.374 0.000 0.812 183 S HN 0.150 nan 8.310 nan 0.000 0.497 184 D N 3.305 123.408 120.400 -0.496 0.000 2.741 184 D HA 0.307 4.946 4.640 -0.000 0.000 0.233 184 D C -0.227 175.974 176.300 -0.166 0.000 1.160 184 D CA 0.117 53.815 54.000 -0.502 0.000 1.003 184 D CB -0.185 40.096 40.800 -0.866 0.000 1.064 184 D HN 0.528 nan 8.370 nan 0.000 0.503 185 T N -2.283 112.261 114.554 -0.017 0.000 2.896 185 T HA 0.286 4.636 4.350 -0.000 0.000 0.297 185 T C 0.801 175.557 174.700 0.095 0.000 1.108 185 T CA -0.863 61.255 62.100 0.030 0.000 1.004 185 T CB 1.693 70.577 68.868 0.027 0.000 1.159 185 T HN -0.226 nan 8.240 nan 0.000 0.499 186 D N 0.803 121.238 120.400 0.059 0.000 2.178 186 D HA -0.028 4.611 4.640 -0.000 0.000 0.201 186 D C 2.288 178.623 176.300 0.060 0.000 0.980 186 D CA 1.503 55.534 54.000 0.052 0.000 0.842 186 D CB -0.473 40.344 40.800 0.029 0.000 0.948 186 D HN 0.748 nan 8.370 nan 0.000 0.472 187 A N 0.663 123.526 122.820 0.073 0.000 1.883 187 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 187 A C 2.111 179.760 177.584 0.107 0.000 1.186 187 A CA 1.197 53.281 52.037 0.077 0.000 0.624 187 A CB -1.012 18.032 19.000 0.074 0.000 0.822 187 A HN 0.278 nan 8.150 nan 0.000 0.444 188 F N 0.598 120.559 119.950 0.019 0.000 2.146 188 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 188 F C 2.117 177.949 175.800 0.052 0.000 1.096 188 F CA 1.997 60.018 58.000 0.035 0.000 1.275 188 F CB -0.221 38.794 39.000 0.026 0.000 1.008 188 F HN 0.116 nan 8.300 nan 0.000 0.480 189 K N 0.156 120.586 120.400 0.049 0.000 2.074 189 K HA -0.216 4.103 4.320 -0.000 0.000 0.209 189 K C 2.175 178.681 176.600 -0.157 0.000 1.048 189 K CA 1.852 58.104 56.287 -0.060 0.000 0.926 189 K CB -0.289 32.240 32.500 0.049 0.000 0.713 189 K HN 0.244 nan 8.250 nan 0.000 0.444 190 R N 0.558 121.012 120.500 -0.075 0.000 2.117 190 R HA -0.147 4.193 4.340 -0.000 0.000 0.243 190 R C 2.222 178.542 176.300 0.034 0.000 1.143 190 R CA 1.426 57.511 56.100 -0.024 0.000 0.968 190 R CB -0.302 30.023 30.300 0.041 0.000 0.863 190 R HN 0.198 nan 8.270 nan 0.000 0.444 191 L N -0.872 120.321 121.223 -0.051 0.000 2.168 191 L HA -0.039 4.301 4.340 -0.000 0.000 0.203 191 L C 2.185 179.024 176.870 -0.052 0.000 1.078 191 L CA 0.241 55.097 54.840 0.027 0.000 0.780 191 L CB -0.240 41.784 42.059 -0.058 0.000 0.939 191 L HN 0.091 nan 8.230 nan 0.000 0.451 192 I N 1.054 121.402 120.570 -0.369 0.000 2.493 192 I HA -0.223 3.947 4.170 -0.000 0.000 0.254 192 I C 2.585 178.607 176.117 -0.159 0.000 1.160 192 I CA 1.163 62.274 61.300 -0.315 0.000 1.445 192 I CB -0.275 37.375 38.000 -0.584 0.000 1.086 192 I HN 0.231 nan 8.210 nan 0.000 0.433 193 R N -0.508 119.788 120.500 -0.339 0.000 2.193 193 R HA -0.083 4.257 4.340 -0.000 0.000 0.229 193 R C 1.498 177.515 176.300 -0.472 0.000 1.110 193 R CA 1.668 57.427 56.100 -0.568 0.000 0.988 193 R CB -1.477 28.445 30.300 -0.629 0.000 0.871 193 R HN 0.263 nan 8.270 nan 0.000 0.458 194 F N 0.366 120.265 119.950 -0.084 0.000 2.664 194 F HA 0.246 4.773 4.527 -0.000 0.000 0.296 194 F C 0.417 176.234 175.800 0.028 0.000 1.125 194 F CA -0.302 57.682 58.000 -0.028 0.000 1.444 194 F CB 0.293 39.269 39.000 -0.040 0.000 1.114 194 F HN -0.217 nan 8.300 nan 0.000 0.576 195 V N 3.952 123.993 119.914 0.211 0.000 2.508 195 V HA 0.123 4.242 4.120 -0.000 0.000 0.281 195 V C -1.841 174.333 176.094 0.132 0.000 1.041 195 V CA -1.922 60.475 62.300 0.163 0.000 1.016 195 V CB 0.192 32.098 31.823 0.139 0.000 0.984 195 V HN -0.120 nan 8.190 nan 0.000 0.478 196 P HA 0.125 nan 4.420 nan 0.000 0.266 196 P C -2.275 174.964 177.300 -0.102 0.000 1.195 196 P CA -1.455 61.659 63.100 0.023 0.000 0.768 196 P CB 0.193 31.915 31.700 0.037 0.000 0.838 197 P HA -0.191 nan 4.420 nan 0.000 0.220 197 P C 1.557 178.815 177.300 -0.070 0.000 1.144 197 P CA 1.762 64.689 63.100 -0.290 0.000 0.800 197 P CB -0.374 31.208 31.700 -0.197 0.000 0.772 198 S N -1.855 113.845 115.700 0.001 0.000 2.474 198 S HA -0.042 4.428 4.470 -0.000 0.000 0.235 198 S C 1.503 176.206 174.600 0.171 0.000 0.997 198 S CA 0.963 59.206 58.200 0.071 0.000 0.949 198 S CB -0.985 62.248 63.200 0.055 0.000 0.766 198 S HN 0.152 nan 8.310 nan 0.000 0.517 199 L N 1.129 122.454 121.223 0.170 0.000 2.878 199 L HA 0.222 4.562 4.340 -0.000 0.000 0.253 199 L C 2.357 179.450 176.870 0.371 0.000 1.135 199 L CA 0.517 55.546 54.840 0.314 0.000 0.943 199 L CB 0.000 42.160 42.059 0.167 0.000 1.307 199 L HN 0.351 nan 8.230 nan 0.000 0.545 200 S N 0.028 115.841 115.700 0.189 0.000 2.374 200 S HA -0.292 4.178 4.470 -0.000 0.000 0.227 200 S C 1.664 176.531 174.600 0.444 0.000 1.037 200 S CA 1.277 59.592 58.200 0.192 0.000 1.024 200 S CB -0.949 62.104 63.200 -0.245 0.000 0.861 200 S HN 0.601 nan 8.310 nan 0.000 0.456 201 W N 1.826 123.266 121.300 0.234 0.000 2.325 201 W HA -0.202 4.458 4.660 -0.000 0.000 0.299 201 W C 1.738 178.226 176.519 -0.052 0.000 1.215 201 W CA 1.562 58.932 57.345 0.042 0.000 1.244 201 W CB -0.515 28.815 29.460 -0.216 0.000 1.140 201 W HN 0.345 nan 8.180 nan 0.000 0.523 202 Y N -0.191 120.261 120.300 0.254 0.000 2.242 202 Y HA -0.015 4.535 4.550 -0.000 0.000 0.291 202 Y C 2.701 178.610 175.900 0.015 0.000 1.137 202 Y CA 1.579 59.732 58.100 0.088 0.000 1.181 202 Y CB -1.255 37.330 38.460 0.208 0.000 0.989 202 Y HN 0.013 nan 8.280 nan 0.000 0.527 203 G N -0.176 108.777 108.800 0.255 0.000 2.421 203 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 203 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 203 G C 1.932 176.979 174.900 0.246 0.000 1.171 203 G CA 1.059 46.315 45.100 0.260 0.000 0.775 203 G HN 0.463 nan 8.290 nan 0.000 0.543 204 A N 0.130 123.034 122.820 0.141 0.000 1.877 204 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 204 A C 2.209 179.444 177.584 -0.583 0.000 1.186 204 A CA 1.759 53.661 52.037 -0.226 0.000 0.620 204 A CB -0.861 17.856 19.000 -0.471 0.000 0.822 204 A HN 0.508 nan 8.150 nan 0.000 0.443 205 Y N -0.034 119.700 120.300 -0.944 0.000 2.151 205 Y HA -0.228 4.321 4.550 -0.000 0.000 0.284 205 Y C 1.903 177.460 175.900 -0.571 0.000 1.166 205 Y CA 1.809 59.270 58.100 -1.065 0.000 1.163 205 Y CB -0.183 37.458 38.460 -1.364 0.000 0.974 205 Y HN 0.205 nan 8.280 nan 0.000 0.511 206 L N 0.060 121.119 121.223 -0.273 0.000 2.265 206 L HA -0.097 4.243 4.340 -0.000 0.000 0.215 206 L C 2.044 178.759 176.870 -0.259 0.000 1.117 206 L CA 1.569 56.298 54.840 -0.185 0.000 0.782 206 L CB -1.091 40.982 42.059 0.023 0.000 0.914 206 L HN 0.446 nan 8.230 nan 0.000 0.441 207 V N -3.555 116.158 119.914 -0.334 0.000 3.342 207 V HA 0.316 4.436 4.120 -0.000 0.000 0.322 207 V C 0.375 176.208 176.094 -0.435 0.000 1.370 207 V CA -0.089 62.000 62.300 -0.350 0.000 1.170 207 V CB -1.236 30.357 31.823 -0.383 0.000 1.101 207 V HN 0.604 nan 8.190 nan 0.000 0.442 208 N N 0.128 118.492 118.700 -0.561 0.000 2.783 208 N HA -0.114 4.626 4.740 -0.000 0.000 0.247 208 N C -0.020 175.140 175.510 -0.583 0.000 1.089 208 N CA 0.708 53.438 53.050 -0.534 0.000 0.690 208 N CB -1.322 37.006 38.487 -0.265 0.000 0.991 208 N HN 1.061 nan 8.380 nan 0.000 0.552 209 A N 0.257 122.557 122.820 -0.867 0.000 2.401 209 A HA 0.768 5.088 4.320 -0.000 0.000 0.310 209 A C -1.221 175.762 177.584 -1.003 0.000 1.075 209 A CA -0.451 51.133 52.037 -0.754 0.000 0.746 209 A CB 1.066 19.677 19.000 -0.650 0.000 1.277 209 A HN 0.277 nan 8.150 nan 0.000 0.425 210 Y N 1.643 121.696 120.300 -0.412 0.000 2.681 210 Y HA 0.347 4.897 4.550 -0.000 0.000 0.347 210 Y C -2.534 173.240 175.900 -0.209 0.000 1.029 210 Y CA -2.219 55.747 58.100 -0.223 0.000 1.279 210 Y CB 1.301 39.764 38.460 0.005 0.000 1.096 210 Y HN 0.460 nan 8.280 nan 0.000 0.580 211 P HA 0.022 nan 4.420 nan 0.000 0.265 211 P C -0.387 176.935 177.300 0.037 0.000 1.187 211 P CA 0.512 63.485 63.100 -0.212 0.000 0.766 211 P CB 0.838 32.287 31.700 -0.418 0.000 0.820 212 L N 1.439 122.692 121.223 0.049 0.000 2.334 212 L HA 0.429 4.768 4.340 -0.000 0.000 0.270 212 L C 0.852 177.782 176.870 0.100 0.000 1.018 212 L CA -1.023 53.858 54.840 0.068 0.000 0.811 212 L CB 0.941 43.043 42.059 0.072 0.000 1.271 212 L HN 0.336 nan 8.230 nan 0.000 0.443 213 D N 1.472 121.934 120.400 0.104 0.000 2.443 213 D HA 0.079 4.719 4.640 -0.000 0.000 0.239 213 D C -0.107 176.307 176.300 0.189 0.000 1.136 213 D CA 0.392 54.483 54.000 0.152 0.000 0.879 213 D CB 1.002 41.906 40.800 0.172 0.000 1.195 213 D HN 0.479 nan 8.370 nan 0.000 0.443 214 M N 2.149 121.866 119.600 0.195 0.000 2.511 214 M HA -0.032 4.448 4.480 -0.000 0.000 0.387 214 M C 1.598 178.105 176.300 0.346 0.000 1.112 214 M CA -0.339 55.076 55.300 0.191 0.000 0.921 214 M CB 0.731 33.234 32.600 -0.161 0.000 1.501 214 M HN 0.330 nan 8.290 nan 0.000 0.538 215 S N -0.004 115.909 115.700 0.355 0.000 2.442 215 S HA -0.150 4.320 4.470 -0.000 0.000 0.236 215 S C 1.549 176.435 174.600 0.476 0.000 1.007 215 S CA 1.070 59.505 58.200 0.393 0.000 0.965 215 S CB -0.231 63.193 63.200 0.372 0.000 0.773 215 S HN 0.583 nan 8.310 nan 0.000 0.504 216 Q N -0.616 119.463 119.800 0.465 0.000 2.297 216 Q HA 0.017 4.357 4.340 -0.000 0.000 0.204 216 Q C 1.285 177.543 176.000 0.431 0.000 0.962 216 Q CA 0.986 57.050 55.803 0.435 0.000 0.879 216 Q CB -0.307 28.618 28.738 0.313 0.000 0.947 216 Q HN 0.694 nan 8.270 nan 0.000 0.462 217 Y N -0.424 120.054 120.300 0.296 0.000 2.403 217 Y HA -0.222 4.328 4.550 -0.000 0.000 0.291 217 Y C 1.836 177.865 175.900 0.216 0.000 1.143 217 Y CA 0.842 59.101 58.100 0.264 0.000 1.257 217 Y CB -0.451 38.200 38.460 0.318 0.000 0.984 217 Y HN 0.260 nan 8.280 nan 0.000 0.550 218 F N 0.674 120.794 119.950 0.283 0.000 2.494 218 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 218 F C 1.469 177.289 175.800 0.033 0.000 1.106 218 F CA 1.089 59.186 58.000 0.161 0.000 1.452 218 F CB -0.267 38.816 39.000 0.138 0.000 1.085 218 F HN -0.143 nan 8.300 nan 0.000 0.569 219 R N -0.083 120.031 120.500 -0.643 0.000 2.437 219 R HA 0.239 4.578 4.340 -0.000 0.000 0.257 219 R C 1.891 177.457 176.300 -1.222 0.000 0.927 219 R CA -0.047 55.490 56.100 -0.938 0.000 1.078 219 R CB -0.020 29.784 30.300 -0.827 0.000 1.161 219 R HN 0.381 nan 8.270 nan 0.000 0.529 220 L N 0.242 120.883 121.223 -0.970 0.000 2.046 220 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 220 L C -0.046 176.222 176.870 -1.003 0.000 1.077 220 L CA 1.499 55.610 54.840 -1.216 0.000 0.747 220 L CB 0.133 41.494 42.059 -1.164 0.000 0.896 220 L HN -0.013 nan 8.230 nan 0.000 0.432 221 F N -1.327 118.476 119.950 -0.245 0.000 2.561 221 F HA 0.300 4.827 4.527 -0.000 0.000 0.321 221 F C 0.788 176.503 175.800 -0.141 0.000 1.065 221 F CA -1.263 56.675 58.000 -0.103 0.000 0.934 221 F CB 0.965 39.998 39.000 0.054 0.000 1.215 221 F HN -0.084 nan 8.300 nan 0.000 0.471 222 N N -0.074 118.677 118.700 0.087 0.000 2.725 222 N HA -0.190 4.550 4.740 -0.000 0.000 0.249 222 N C -1.226 174.270 175.510 -0.023 0.000 1.103 222 N CA 0.892 53.945 53.050 0.004 0.000 0.707 222 N CB -0.739 37.760 38.487 0.021 0.000 1.043 222 N HN 0.416 nan 8.380 nan 0.000 0.553 223 S N -1.147 114.509 115.700 -0.074 0.000 2.549 223 S HA 0.800 5.269 4.470 -0.000 0.000 0.280 223 S C -0.261 174.330 174.600 -0.015 0.000 1.109 223 S CA -0.612 57.529 58.200 -0.097 0.000 0.905 223 S CB 3.006 65.993 63.200 -0.355 0.000 1.081 223 S HN 0.182 nan 8.310 nan 0.000 0.477 224 T N 0.811 115.438 114.554 0.122 0.000 2.769 224 T HA 0.504 4.854 4.350 -0.000 0.000 0.306 224 T C -1.813 173.013 174.700 0.210 0.000 1.400 224 T CA -0.694 61.527 62.100 0.200 0.000 1.007 224 T CB 1.432 70.491 68.868 0.318 0.000 1.392 224 T HN 0.581 nan 8.240 nan 0.000 0.500 225 R N 2.518 123.151 120.500 0.222 0.000 2.295 225 R HA 0.650 4.990 4.340 -0.000 0.000 0.324 225 R C -0.817 175.581 176.300 0.164 0.000 0.968 225 R CA -0.518 55.693 56.100 0.186 0.000 0.837 225 R CB 0.361 30.773 30.300 0.187 0.000 1.133 225 R HN 0.555 nan 8.270 nan 0.000 0.450 226 I N 7.302 127.932 120.570 0.100 0.000 2.336 226 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 226 I C -1.860 174.210 176.117 -0.079 0.000 0.991 226 I CA -2.553 58.745 61.300 -0.004 0.000 1.227 226 I CB 1.864 39.847 38.000 -0.028 0.000 1.366 226 I HN 0.450 nan 8.210 nan 0.000 0.466 227 P HA 0.173 nan 4.420 nan 0.000 0.271 227 P C -0.916 176.264 177.300 -0.200 0.000 1.220 227 P CA -0.156 62.798 63.100 -0.243 0.000 0.768 227 P CB 0.874 32.240 31.700 -0.558 0.000 0.848 228 R N 2.842 123.285 120.500 -0.095 0.000 2.774 228 R HA 0.520 4.860 4.340 -0.000 0.000 0.272 228 R C -2.714 173.568 176.300 -0.030 0.000 1.000 228 R CA -2.471 53.591 56.100 -0.064 0.000 0.906 228 R CB 0.651 30.932 30.300 -0.032 0.000 1.227 228 R HN 0.255 nan 8.270 nan 0.000 0.468 229 P HA 0.096 nan 4.420 nan 0.000 0.266 229 P C -0.024 177.280 177.300 0.006 0.000 1.195 229 P CA 0.326 63.423 63.100 -0.004 0.000 0.768 229 P CB 0.461 32.158 31.700 -0.004 0.000 0.838 230 N N -0.159 118.549 118.700 0.013 0.000 1.710 230 N HA -0.224 4.515 4.740 -0.000 0.000 0.213 230 N C 0.246 175.773 175.510 0.029 0.000 1.023 230 N CA 1.590 54.652 53.050 0.020 0.000 4.075 230 N CB -0.834 37.664 38.487 0.019 0.000 0.686 230 N HN 0.589 nan 8.380 nan 0.000 0.276 231 R N 1.398 121.915 120.500 0.029 0.000 2.523 231 R HA 0.207 4.546 4.340 -0.000 0.000 0.278 231 R C -1.802 174.517 176.300 0.031 0.000 1.150 231 R CA -0.436 55.688 56.100 0.039 0.000 0.987 231 R CB 1.089 31.422 30.300 0.055 0.000 1.232 231 R HN -0.052 nan 8.270 nan 0.000 0.424 232 D N 1.996 122.415 120.400 0.032 0.000 2.361 232 D HA 0.023 4.663 4.640 -0.000 0.000 0.239 232 D C -0.228 176.098 176.300 0.043 0.000 1.200 232 D CA 0.364 54.381 54.000 0.028 0.000 0.915 232 D CB 0.876 41.698 40.800 0.037 0.000 1.170 232 D HN 0.432 nan 8.370 nan 0.000 0.444 233 E N 0.724 120.953 120.200 0.048 0.000 2.199 233 E HA 0.321 4.671 4.350 -0.000 0.000 0.269 233 E C -1.064 175.597 176.600 0.102 0.000 0.899 233 E CA -0.645 55.797 56.400 0.069 0.000 0.772 233 E CB 0.907 30.650 29.700 0.073 0.000 1.155 233 E HN 0.298 nan 8.360 nan 0.000 0.408 234 L N 5.387 126.664 121.223 0.089 0.000 2.260 234 L HA 0.360 4.700 4.340 -0.000 0.000 0.289 234 L C -0.393 176.565 176.870 0.147 0.000 1.057 234 L CA -0.650 54.249 54.840 0.098 0.000 0.811 234 L CB 0.316 42.389 42.059 0.024 0.000 1.184 234 L HN 0.506 nan 8.230 nan 0.000 0.429 235 F N 3.146 123.111 119.950 0.024 0.000 2.436 235 F HA 0.568 5.095 4.527 -0.000 0.000 0.340 235 F C -0.074 175.742 175.800 0.026 0.000 1.113 235 F CA -0.120 57.906 58.000 0.042 0.000 1.022 235 F CB 1.591 40.622 39.000 0.051 0.000 1.128 235 F HN 0.290 nan 8.300 nan 0.000 0.466 236 T N 4.544 118.696 114.554 -0.671 0.000 2.900 236 T HA 0.287 4.637 4.350 -0.000 0.000 0.295 236 T C -1.818 172.402 174.700 -0.801 0.000 1.044 236 T CA -0.602 61.191 62.100 -0.511 0.000 0.995 236 T CB 1.531 70.359 68.868 -0.068 0.000 1.072 236 T HN 0.491 nan 8.240 nan 0.000 0.473 237 D N 0.943 121.088 120.400 -0.425 0.000 2.346 237 D HA 0.243 4.883 4.640 -0.000 0.000 0.255 237 D C 0.919 177.189 176.300 -0.050 0.000 1.276 237 D CA -0.346 53.527 54.000 -0.212 0.000 0.941 237 D CB 1.490 42.278 40.800 -0.021 0.000 1.199 237 D HN 0.461 nan 8.370 nan 0.000 0.537 238 T N 1.891 116.432 114.554 -0.022 0.000 3.051 238 T HA -0.054 4.296 4.350 -0.000 0.000 0.269 238 T C 1.376 176.090 174.700 0.023 0.000 1.127 238 T CA 1.200 63.316 62.100 0.027 0.000 1.107 238 T CB 0.101 69.002 68.868 0.055 0.000 0.898 238 T HN 0.275 nan 8.240 nan 0.000 0.517 239 K N 0.854 121.266 120.400 0.021 0.000 2.432 239 K HA 0.268 4.588 4.320 -0.000 0.000 0.196 239 K C 0.925 177.549 176.600 0.040 0.000 1.038 239 K CA 0.089 56.394 56.287 0.031 0.000 0.986 239 K CB 0.090 32.611 32.500 0.035 0.000 0.782 239 K HN 0.309 nan 8.250 nan 0.000 0.485 240 A N 1.483 124.326 122.820 0.038 0.000 2.425 240 A HA 0.140 4.460 4.320 -0.000 0.000 0.249 240 A C 0.457 178.033 177.584 -0.013 0.000 1.084 240 A CA -0.150 51.916 52.037 0.049 0.000 0.781 240 A CB 0.323 19.327 19.000 0.006 0.000 1.019 240 A HN 0.267 nan 8.150 nan 0.000 0.490 241 R N 0.527 121.052 120.500 0.042 0.000 2.476 241 R HA 0.102 4.442 4.340 -0.000 0.000 0.276 241 R C -0.062 176.222 176.300 -0.026 0.000 0.941 241 R CA -0.122 55.980 56.100 0.003 0.000 1.088 241 R CB 0.207 30.532 30.300 0.043 0.000 1.216 241 R HN 0.947 nan 8.270 nan 0.000 0.533 242 H N -0.156 118.855 119.070 -0.098 0.000 2.502 242 H HA 0.301 4.857 4.556 -0.000 0.000 0.338 242 H C -0.802 174.352 175.328 -0.290 0.000 1.155 242 H CA -0.949 54.995 56.048 -0.172 0.000 1.237 242 H CB 1.556 31.236 29.762 -0.136 0.000 1.534 242 H HN -0.141 nan 8.280 nan 0.000 0.523 243 L N 2.515 123.483 121.223 -0.426 0.000 2.357 243 L HA 0.282 4.622 4.340 -0.000 0.000 0.273 243 L C -0.891 175.731 176.870 -0.414 0.000 1.080 243 L CA -0.818 53.650 54.840 -0.619 0.000 0.803 243 L CB 1.038 42.572 42.059 -0.874 0.000 1.174 243 L HN 0.615 nan 8.230 nan 0.000 0.443 244 L N 5.585 126.602 121.223 -0.344 0.000 2.282 244 L HA 0.647 4.987 4.340 -0.000 0.000 0.288 244 L C -1.112 175.677 176.870 -0.134 0.000 1.033 244 L CA -0.104 54.639 54.840 -0.161 0.000 0.807 244 L CB 1.463 43.453 42.059 -0.114 0.000 1.209 244 L HN 0.409 nan 8.230 nan 0.000 0.423 245 V N 6.411 126.322 119.914 -0.005 0.000 2.495 245 V HA 0.457 4.577 4.120 -0.000 0.000 0.298 245 V C -0.162 176.001 176.094 0.116 0.000 1.031 245 V CA -0.628 61.723 62.300 0.085 0.000 0.871 245 V CB 1.659 33.599 31.823 0.196 0.000 0.988 245 V HN 0.601 nan 8.190 nan 0.000 0.432 246 L N 5.408 126.636 121.223 0.007 0.000 2.287 246 L HA 0.684 5.024 4.340 -0.000 0.000 0.287 246 L C -0.025 176.881 176.870 0.060 0.000 1.022 246 L CA -0.347 54.449 54.840 -0.073 0.000 0.814 246 L CB 1.408 43.304 42.059 -0.272 0.000 1.217 246 L HN 0.615 nan 8.230 nan 0.000 0.420 247 R N 3.557 124.178 120.500 0.203 0.000 2.532 247 R HA 0.306 4.646 4.340 -0.000 0.000 0.297 247 R C -0.416 176.027 176.300 0.238 0.000 0.984 247 R CA -0.644 55.569 56.100 0.189 0.000 0.884 247 R CB 1.060 31.469 30.300 0.183 0.000 1.182 247 R HN 0.540 nan 8.270 nan 0.000 0.442 248 K N 2.720 123.202 120.400 0.137 0.000 3.016 248 K HA -0.256 4.064 4.320 -0.000 0.000 0.262 248 K C 0.613 177.221 176.600 0.014 0.000 1.043 248 K CA 0.946 57.311 56.287 0.130 0.000 0.761 248 K CB -1.305 31.335 32.500 0.232 0.000 1.230 248 K HN 1.161 nan 8.250 nan 0.000 0.485 249 G N -0.431 108.329 108.800 -0.067 0.000 2.205 249 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.261 249 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.261 249 G C -0.014 174.814 174.900 -0.121 0.000 0.980 249 G CA 0.572 45.575 45.100 -0.161 0.000 0.632 249 G HN 0.563 nan 8.290 nan 0.000 0.533 250 H N -0.630 118.460 119.070 0.034 0.000 2.511 250 H HA 0.519 5.075 4.556 -0.000 0.000 0.346 250 H C -0.196 175.045 175.328 -0.145 0.000 1.128 250 H CA 0.045 56.094 56.048 0.001 0.000 1.342 250 H CB 0.629 30.318 29.762 -0.122 0.000 1.470 250 H HN 0.162 nan 8.280 nan 0.000 0.546 251 F N 2.222 122.021 119.950 -0.252 0.000 2.427 251 F HA 0.282 4.809 4.527 -0.000 0.000 0.346 251 F C -0.445 175.107 175.800 -0.415 0.000 1.120 251 F CA -0.707 57.170 58.000 -0.205 0.000 1.033 251 F CB 0.911 39.873 39.000 -0.063 0.000 1.126 251 F HN 0.391 nan 8.300 nan 0.000 0.462 252 Y N 1.732 122.150 120.300 0.196 0.000 2.499 252 Y HA 0.660 5.210 4.550 -0.000 0.000 0.347 252 Y C -0.512 175.447 175.900 0.099 0.000 0.987 252 Y CA -1.467 56.733 58.100 0.167 0.000 1.044 252 Y CB 2.105 40.694 38.460 0.216 0.000 1.245 252 Y HN 0.365 nan 8.280 nan 0.000 0.461 253 V N 0.813 120.863 119.914 0.228 0.000 2.789 253 V HA 0.899 5.018 4.120 -0.000 0.000 0.311 253 V C -1.227 174.944 176.094 0.127 0.000 1.073 253 V CA -1.188 61.156 62.300 0.073 0.000 0.921 253 V CB 1.709 33.519 31.823 -0.023 0.000 1.009 253 V HN 0.726 nan 8.190 nan 0.000 0.426 254 F N 0.190 120.146 119.950 0.009 0.000 2.654 254 F HA 0.780 5.307 4.527 -0.000 0.000 0.308 254 F C -0.919 174.888 175.800 0.010 0.000 1.108 254 F CA -1.022 56.939 58.000 -0.066 0.000 0.957 254 F CB 1.102 39.975 39.000 -0.212 0.000 1.309 254 F HN 0.445 nan 8.300 nan 0.000 0.446 255 D N 1.765 122.303 120.400 0.230 0.000 2.390 255 D HA 0.327 4.967 4.640 -0.000 0.000 0.249 255 D C 1.068 177.501 176.300 0.221 0.000 1.144 255 D CA 0.119 54.212 54.000 0.155 0.000 0.880 255 D CB 1.974 42.846 40.800 0.121 0.000 1.182 255 D HN 0.635 nan 8.370 nan 0.000 0.451 256 V N 0.232 120.192 119.914 0.078 0.000 3.605 256 V HA 0.321 4.441 4.120 -0.000 0.000 0.284 256 V C 0.419 176.550 176.094 0.060 0.000 1.386 256 V CA -0.008 62.352 62.300 0.099 0.000 1.053 256 V CB -0.266 31.563 31.823 0.011 0.000 0.857 256 V HN 0.257 nan 8.190 nan 0.000 0.436 257 L N 2.579 123.824 121.223 0.038 0.000 2.362 257 L HA 0.600 4.940 4.340 -0.000 0.000 0.275 257 L C -0.319 176.574 176.870 0.037 0.000 0.998 257 L CA -0.760 54.095 54.840 0.025 0.000 0.820 257 L CB 1.976 44.037 42.059 0.003 0.000 1.270 257 L HN 0.293 nan 8.230 nan 0.000 0.415 258 D N 0.857 121.275 120.400 0.031 0.000 2.414 258 D HA -0.026 4.614 4.640 -0.000 0.000 0.259 258 D C 0.841 177.156 176.300 0.024 0.000 1.269 258 D CA -0.371 53.648 54.000 0.031 0.000 1.028 258 D CB 0.495 41.310 40.800 0.025 0.000 1.093 258 D HN 0.637 nan 8.370 nan 0.000 0.545 259 Q N -1.325 118.488 119.800 0.022 0.000 2.436 259 Q HA -0.091 4.249 4.340 -0.000 0.000 0.209 259 Q C 0.053 176.063 176.000 0.017 0.000 0.965 259 Q CA 1.055 56.869 55.803 0.019 0.000 0.910 259 Q CB -0.123 28.624 28.738 0.016 0.000 0.980 259 Q HN 0.361 nan 8.270 nan 0.000 0.491 260 D N -0.105 120.305 120.400 0.015 0.000 2.360 260 D HA 0.136 4.776 4.640 -0.000 0.000 0.210 260 D C 0.951 177.260 176.300 0.016 0.000 1.047 260 D CA 0.908 54.917 54.000 0.015 0.000 0.854 260 D CB 0.988 41.796 40.800 0.012 0.000 0.936 260 D HN 0.488 nan 8.370 nan 0.000 0.514 261 G N 0.954 109.762 108.800 0.015 0.000 2.179 261 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 261 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 261 G C 0.138 175.037 174.900 -0.002 0.000 0.990 261 G CA -0.387 44.721 45.100 0.013 0.000 0.646 261 G HN 0.341 nan 8.290 nan 0.000 0.517 262 N N 0.144 118.840 118.700 -0.007 0.000 2.503 262 N HA 0.540 5.280 4.740 -0.000 0.000 0.267 262 N C 0.622 176.120 175.510 -0.020 0.000 1.214 262 N CA -0.491 52.542 53.050 -0.027 0.000 0.959 262 N CB 0.972 39.447 38.487 -0.021 0.000 1.142 262 N HN 0.247 nan 8.380 nan 0.000 0.455 263 I N 1.633 122.181 120.570 -0.037 0.000 2.618 263 I HA -0.022 4.147 4.170 -0.000 0.000 0.284 263 I C 0.290 176.414 176.117 0.011 0.000 1.146 263 I CA -0.378 60.916 61.300 -0.009 0.000 1.425 263 I CB 0.442 38.431 38.000 -0.018 0.000 1.383 263 I HN 0.211 nan 8.210 nan 0.000 0.562 264 V N 6.529 126.468 119.914 0.042 0.000 2.694 264 V HA -0.132 3.988 4.120 -0.000 0.000 0.306 264 V C 0.928 177.039 176.094 0.029 0.000 1.054 264 V CA 0.016 62.348 62.300 0.052 0.000 1.161 264 V CB 0.399 32.289 31.823 0.112 0.000 0.916 264 V HN 0.784 nan 8.190 nan 0.000 0.490 265 N N 7.103 125.806 118.700 0.004 0.000 2.142 265 N HA -0.075 4.665 4.740 -0.000 0.000 0.282 265 N C -1.563 173.932 175.510 -0.024 0.000 1.342 265 N CA -0.812 52.227 53.050 -0.017 0.000 0.831 265 N CB 0.930 39.395 38.487 -0.036 0.000 1.083 265 N HN 0.326 nan 8.380 nan 0.000 0.492 266 P HA -0.120 nan 4.420 nan 0.000 0.219 266 P C 1.343 178.617 177.300 -0.043 0.000 1.146 266 P CA 1.042 64.138 63.100 -0.006 0.000 0.808 266 P CB 0.214 31.917 31.700 0.005 0.000 0.779 267 L N -0.819 120.366 121.223 -0.063 0.000 2.217 267 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 267 L C 2.261 179.030 176.870 -0.169 0.000 1.107 267 L CA 1.354 56.138 54.840 -0.094 0.000 0.783 267 L CB -0.753 41.260 42.059 -0.076 0.000 0.919 267 L HN 0.061 nan 8.230 nan 0.000 0.442 268 E N 0.487 120.564 120.200 -0.204 0.000 2.051 268 E HA -0.137 4.212 4.350 -0.000 0.000 0.189 268 E C 2.319 178.555 176.600 -0.605 0.000 0.979 268 E CA 0.862 57.018 56.400 -0.408 0.000 0.803 268 E CB -0.013 29.507 29.700 -0.300 0.000 0.761 268 E HN 0.423 nan 8.360 nan 0.000 0.451 269 I N 1.548 121.958 120.570 -0.266 0.000 2.151 269 I HA -0.375 3.795 4.170 -0.000 0.000 0.243 269 I C 2.871 178.888 176.117 -0.165 0.000 1.080 269 I CA 1.456 62.683 61.300 -0.121 0.000 1.339 269 I CB -0.403 37.667 38.000 0.118 0.000 1.039 269 I HN 0.189 nan 8.210 nan 0.000 0.409 270 Q N 0.940 120.664 119.800 -0.126 0.000 2.061 270 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 270 Q C 2.349 178.262 176.000 -0.145 0.000 0.984 270 Q CA 2.164 57.909 55.803 -0.095 0.000 0.846 270 Q CB -0.123 28.568 28.738 -0.077 0.000 0.902 270 Q HN 0.580 nan 8.270 nan 0.000 0.421 271 A N -0.003 122.673 122.820 -0.240 0.000 1.902 271 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 271 A C 1.581 179.048 177.584 -0.195 0.000 1.181 271 A CA 1.789 53.688 52.037 -0.230 0.000 0.623 271 A CB -0.908 17.912 19.000 -0.300 0.000 0.818 271 A HN 0.613 nan 8.150 nan 0.000 0.443 272 H N -0.684 118.191 119.070 -0.326 0.000 2.395 272 H HA 0.071 4.627 4.556 -0.000 0.000 0.299 272 H C 1.955 177.099 175.328 -0.307 0.000 1.070 272 H CA 1.031 56.767 56.048 -0.519 0.000 1.356 272 H CB -0.081 28.912 29.762 -1.281 0.000 1.401 272 H HN 0.348 nan 8.280 nan 0.000 0.524 273 L N 0.700 121.865 121.223 -0.097 0.000 2.093 273 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 273 L C 2.534 179.399 176.870 -0.008 0.000 1.085 273 L CA 1.202 56.053 54.840 0.019 0.000 0.755 273 L CB -0.283 41.818 42.059 0.070 0.000 0.904 273 L HN 0.224 nan 8.230 nan 0.000 0.435 274 K N -0.267 120.121 120.400 -0.020 0.000 2.057 274 K HA -0.258 4.062 4.320 -0.000 0.000 0.207 274 K C 2.289 178.883 176.600 -0.010 0.000 1.049 274 K CA 1.571 57.845 56.287 -0.021 0.000 0.931 274 K CB -0.271 32.212 32.500 -0.028 0.000 0.714 274 K HN 0.157 nan 8.250 nan 0.000 0.440 275 Y N 1.448 121.678 120.300 -0.116 0.000 2.114 275 Y HA -0.264 4.286 4.550 -0.000 0.000 0.282 275 Y C 1.763 177.552 175.900 -0.185 0.000 1.165 275 Y CA 1.974 60.001 58.100 -0.122 0.000 1.148 275 Y CB -0.192 38.205 38.460 -0.104 0.000 0.972 275 Y HN 0.021 nan 8.280 nan 0.000 0.504 276 I N -0.112 120.348 120.570 -0.184 0.000 2.226 276 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 276 I C 2.299 178.234 176.117 -0.303 0.000 1.100 276 I CA 1.354 62.373 61.300 -0.469 0.000 1.374 276 I CB -0.446 37.280 38.000 -0.457 0.000 1.057 276 I HN 0.269 nan 8.210 nan 0.000 0.413 277 L N -0.235 120.890 121.223 -0.163 0.000 2.191 277 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 277 L C 2.376 179.179 176.870 -0.113 0.000 1.103 277 L CA 0.992 55.769 54.840 -0.104 0.000 0.769 277 L CB -0.393 41.630 42.059 -0.061 0.000 0.908 277 L HN 0.152 nan 8.230 nan 0.000 0.438 278 S N -1.584 114.024 115.700 -0.154 0.000 2.527 278 S HA -0.059 4.411 4.470 -0.000 0.000 0.222 278 S C 0.503 174.994 174.600 -0.181 0.000 0.985 278 S CA -0.130 57.984 58.200 -0.144 0.000 0.921 278 S CB -0.327 62.795 63.200 -0.129 0.000 0.772 278 S HN 0.397 nan 8.310 nan 0.000 0.529 279 D N 1.296 121.543 120.400 -0.254 0.000 2.424 279 D HA 0.102 4.742 4.640 -0.000 0.000 0.244 279 D C 0.942 177.162 176.300 -0.134 0.000 1.134 279 D CA 0.194 54.044 54.000 -0.251 0.000 0.881 279 D CB 0.766 41.395 40.800 -0.285 0.000 1.191 279 D HN 0.149 nan 8.370 nan 0.000 0.445 280 S N 0.881 116.516 115.700 -0.108 0.000 2.540 280 S HA 0.137 4.606 4.470 -0.000 0.000 0.218 280 S C 0.453 175.035 174.600 -0.029 0.000 0.977 280 S CA -0.657 57.511 58.200 -0.054 0.000 0.918 280 S CB 0.235 63.410 63.200 -0.041 0.000 0.806 280 S HN 0.257 nan 8.310 nan 0.000 0.496 281 S N 4.892 120.554 115.700 -0.063 0.000 2.549 281 S HA 0.291 4.760 4.470 -0.000 0.000 0.286 281 S C -2.020 172.645 174.600 0.108 0.000 1.314 281 S CA -0.607 57.582 58.200 -0.019 0.000 1.062 281 S CB 0.401 63.502 63.200 -0.165 0.000 0.865 281 S HN 0.444 nan 8.310 nan 0.000 0.498 282 P HA 0.185 nan 4.420 nan 0.000 0.276 282 P C -0.483 176.971 177.300 0.257 0.000 1.261 282 P CA -0.603 62.592 63.100 0.159 0.000 0.800 282 P CB 0.331 32.084 31.700 0.089 0.000 1.066 283 V N 2.221 122.219 119.914 0.139 0.000 2.720 283 V HA -0.032 4.088 4.120 -0.000 0.000 0.307 283 V C -1.673 174.397 176.094 -0.041 0.000 1.071 283 V CA -0.365 61.949 62.300 0.023 0.000 1.199 283 V CB -1.096 30.732 31.823 0.009 0.000 0.900 283 V HN 0.624 nan 8.190 nan 0.000 0.494 284 P HA 0.024 nan 4.420 nan 0.000 0.268 284 P C 0.882 178.125 177.300 -0.094 0.000 1.208 284 P CA -0.019 63.018 63.100 -0.105 0.000 0.777 284 P CB 0.555 32.175 31.700 -0.135 0.000 0.875 285 E N 0.689 120.815 120.200 -0.125 0.000 2.110 285 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 285 E C -0.295 175.908 176.600 -0.662 0.000 0.988 285 E CA 1.086 57.248 56.400 -0.397 0.000 0.804 285 E CB -0.067 29.369 29.700 -0.440 0.000 0.745 285 E HN 0.376 nan 8.360 nan 0.000 0.458 286 F N 0.689 120.659 119.950 0.033 0.000 2.564 286 F HA 0.349 4.876 4.527 0.000 0.000 0.361 286 F C -2.401 173.427 175.800 0.046 0.000 1.161 286 F CA -2.694 55.331 58.000 0.043 0.000 1.198 286 F CB 1.436 40.447 39.000 0.020 0.000 1.424 286 F HN -0.166 nan 8.300 nan 0.000 0.517 287 P HA 0.054 nan 4.420 nan 0.000 0.265 287 P C 1.029 178.410 177.300 0.135 0.000 1.222 287 P CA 0.212 63.374 63.100 0.104 0.000 0.767 287 P CB 1.086 32.770 31.700 -0.025 0.000 0.801 288 V N 3.629 123.597 119.914 0.090 0.000 2.626 288 V HA -0.245 3.875 4.120 -0.000 0.000 0.252 288 V C 2.289 178.448 176.094 0.108 0.000 1.067 288 V CA 2.328 64.603 62.300 -0.042 0.000 1.081 288 V CB -1.337 30.129 31.823 -0.595 0.000 0.686 288 V HN 0.594 nan 8.190 nan 0.000 0.468 289 A N -1.117 121.848 122.820 0.242 0.000 2.070 289 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 289 A C 2.002 179.468 177.584 -0.198 0.000 1.159 289 A CA 1.468 53.573 52.037 0.114 0.000 0.656 289 A CB -0.772 18.203 19.000 -0.043 0.000 0.800 289 A HN 0.601 nan 8.150 nan 0.000 0.453 290 Y N 0.099 120.296 120.300 -0.171 0.000 2.193 290 Y HA -0.260 4.289 4.550 -0.001 0.000 0.285 290 Y C 2.191 177.916 175.900 -0.292 0.000 1.166 290 Y CA 1.398 59.365 58.100 -0.221 0.000 1.181 290 Y CB -0.334 38.031 38.460 -0.157 0.000 0.976 290 Y HN 0.232 nan 8.280 nan 0.000 0.520 291 L N -0.435 120.616 121.223 -0.288 0.000 2.081 291 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 291 L C 2.514 178.654 176.870 -1.217 0.000 1.080 291 L CA 1.928 56.336 54.840 -0.720 0.000 0.754 291 L CB -1.172 40.273 42.059 -1.024 0.000 0.893 291 L HN 0.389 nan 8.230 nan 0.000 0.433 292 T N -3.972 109.918 114.554 -1.106 0.000 3.098 292 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 292 T C 1.679 176.246 174.700 -0.221 0.000 1.145 292 T CA 0.967 62.562 62.100 -0.841 0.000 1.092 292 T CB -0.296 68.092 68.868 -0.800 0.000 0.908 292 T HN 0.439 nan 8.240 nan 0.000 0.526 293 S N -0.730 114.912 115.700 -0.098 0.000 2.556 293 S HA 0.219 4.689 4.470 -0.000 0.000 0.216 293 S C 0.576 175.182 174.600 0.011 0.000 0.970 293 S CA -0.607 57.587 58.200 -0.009 0.000 0.912 293 S CB -0.041 63.275 63.200 0.193 0.000 0.790 293 S HN 0.383 nan 8.310 nan 0.000 0.504 294 E N 3.043 123.219 120.200 -0.040 0.000 2.371 294 E HA 0.119 4.468 4.350 -0.000 0.000 0.257 294 E C 0.158 176.817 176.600 0.097 0.000 1.134 294 E CA -0.292 56.130 56.400 0.037 0.000 0.919 294 E CB 0.367 30.092 29.700 0.041 0.000 1.025 294 E HN 0.451 nan 8.360 nan 0.000 0.438 295 N N 1.599 120.356 118.700 0.094 0.000 2.353 295 N HA -0.134 4.606 4.740 -0.000 0.000 0.248 295 N C 0.664 176.269 175.510 0.158 0.000 1.240 295 N CA 0.153 53.266 53.050 0.104 0.000 0.862 295 N CB 0.567 39.096 38.487 0.071 0.000 1.086 295 N HN 0.230 nan 8.380 nan 0.000 0.453 296 R N 2.441 123.028 120.500 0.145 0.000 2.115 296 R HA -0.050 4.289 4.340 -0.000 0.000 0.226 296 R C 0.987 177.354 176.300 0.112 0.000 1.100 296 R CA 0.900 57.095 56.100 0.158 0.000 0.980 296 R CB -0.539 29.827 30.300 0.110 0.000 0.875 296 R HN 0.659 nan 8.270 nan 0.000 0.445 297 D N 0.385 120.835 120.400 0.084 0.000 2.117 297 D HA -0.077 4.563 4.640 -0.000 0.000 0.198 297 D C 2.011 178.358 176.300 0.077 0.000 0.982 297 D CA 0.854 54.889 54.000 0.058 0.000 0.828 297 D CB -0.012 40.813 40.800 0.042 0.000 0.967 297 D HN -0.047 nan 8.370 nan 0.000 0.464 298 V N 0.664 120.644 119.914 0.110 0.000 2.295 298 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 298 V C 2.174 178.400 176.094 0.221 0.000 1.049 298 V CA 1.413 63.789 62.300 0.128 0.000 1.024 298 V CB -0.564 31.326 31.823 0.113 0.000 0.648 298 V HN 0.406 nan 8.190 nan 0.000 0.447 299 W N 0.642 121.951 121.300 0.015 0.000 2.388 299 W HA -0.147 4.513 4.660 0.000 0.000 0.294 299 W C 2.395 178.927 176.519 0.022 0.000 1.212 299 W CA 0.886 58.240 57.345 0.015 0.000 1.271 299 W CB 0.004 29.469 29.460 0.009 0.000 1.126 299 W HN 0.281 nan 8.180 nan 0.000 0.535 300 A N 0.813 123.621 122.820 -0.021 0.000 1.883 300 A HA -0.320 4.000 4.320 -0.000 0.000 0.217 300 A C 1.834 179.355 177.584 -0.106 0.000 1.186 300 A CA 2.163 54.092 52.037 -0.179 0.000 0.624 300 A CB -1.185 17.758 19.000 -0.096 0.000 0.822 300 A HN 0.541 nan 8.150 nan 0.000 0.444 301 E N -0.262 119.935 120.200 -0.006 0.000 2.051 301 E HA -0.160 4.189 4.350 -0.000 0.000 0.192 301 E C 1.949 178.570 176.600 0.035 0.000 0.991 301 E CA 1.210 57.615 56.400 0.008 0.000 0.799 301 E CB -0.235 29.479 29.700 0.023 0.000 0.748 301 E HN 0.609 nan 8.360 nan 0.000 0.449 302 L N 0.398 121.691 121.223 0.118 0.000 2.083 302 L HA -0.150 4.189 4.340 -0.000 0.000 0.209 302 L C 2.915 179.898 176.870 0.188 0.000 1.083 302 L CA 1.163 56.117 54.840 0.189 0.000 0.752 302 L CB -0.394 41.851 42.059 0.309 0.000 0.899 302 L HN 0.143 nan 8.230 nan 0.000 0.433 303 R N 0.086 120.601 120.500 0.025 0.000 2.081 303 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 303 R C 2.296 178.563 176.300 -0.055 0.000 1.131 303 R CA 1.517 57.519 56.100 -0.164 0.000 0.960 303 R CB -0.070 29.764 30.300 -0.777 0.000 0.856 303 R HN 0.429 nan 8.270 nan 0.000 0.436 304 Q N 0.041 119.807 119.800 -0.057 0.000 2.124 304 Q HA -0.162 4.177 4.340 -0.000 0.000 0.202 304 Q C 1.998 178.042 176.000 0.074 0.000 0.977 304 Q CA 1.732 57.536 55.803 0.001 0.000 0.850 304 Q CB 0.067 28.799 28.738 -0.010 0.000 0.901 304 Q HN 0.281 nan 8.270 nan 0.000 0.429 305 K N 0.346 120.788 120.400 0.070 0.000 2.097 305 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 305 K C 2.077 178.776 176.600 0.165 0.000 1.050 305 K CA 0.837 57.185 56.287 0.100 0.000 0.938 305 K CB -0.109 32.419 32.500 0.046 0.000 0.718 305 K HN 0.189 nan 8.250 nan 0.000 0.442 306 L N 1.092 122.406 121.223 0.151 0.000 2.042 306 L HA -0.239 4.100 4.340 -0.000 0.000 0.210 306 L C 2.330 179.287 176.870 0.145 0.000 1.076 306 L CA 0.896 55.839 54.840 0.172 0.000 0.749 306 L CB -0.440 41.754 42.059 0.224 0.000 0.893 306 L HN 0.183 nan 8.230 nan 0.000 0.432 307 I N -0.721 119.919 120.570 0.116 0.000 2.179 307 I HA -0.336 3.834 4.170 -0.000 0.000 0.242 307 I C 2.516 178.684 176.117 0.085 0.000 1.088 307 I CA 1.709 63.054 61.300 0.074 0.000 1.357 307 I CB -1.168 36.861 38.000 0.048 0.000 1.051 307 I HN 0.209 nan 8.210 nan 0.000 0.409 308 F N 2.355 122.309 119.950 0.006 0.000 2.161 308 F HA -0.248 4.279 4.527 -0.000 0.000 0.300 308 F C 1.828 177.632 175.800 0.005 0.000 1.089 308 F CA 1.704 59.706 58.000 0.003 0.000 1.282 308 F CB -0.165 38.837 39.000 0.003 0.000 1.010 308 F HN 0.122 nan 8.300 nan 0.000 0.485 309 D N 0.008 120.518 120.400 0.183 0.000 2.319 309 D HA 0.157 4.797 4.640 -0.000 0.000 0.230 309 D C 1.719 178.026 176.300 0.011 0.000 1.094 309 D CA 1.019 55.083 54.000 0.107 0.000 0.856 309 D CB -0.227 40.668 40.800 0.159 0.000 0.915 309 D HN 0.460 nan 8.370 nan 0.000 0.517 310 G N 1.380 110.161 108.800 -0.031 0.000 2.131 310 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.223 310 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.223 310 G C 0.751 175.626 174.900 -0.041 0.000 0.990 310 G CA -0.308 44.758 45.100 -0.056 0.000 0.671 310 G HN 0.277 nan 8.290 nan 0.000 0.521 311 N N 0.130 118.828 118.700 -0.002 0.000 2.322 311 N HA 0.071 4.811 4.740 -0.000 0.000 0.194 311 N C 1.600 177.087 175.510 -0.038 0.000 1.126 311 N CA 0.728 53.770 53.050 -0.014 0.000 0.845 311 N CB 0.323 38.878 38.487 0.114 0.000 0.976 311 N HN 0.766 nan 8.380 nan 0.000 0.475 312 E N 1.897 122.074 120.200 -0.038 0.000 2.077 312 E HA -0.205 4.144 4.350 -0.000 0.000 0.193 312 E C 1.746 178.300 176.600 -0.077 0.000 0.989 312 E CA 1.080 57.452 56.400 -0.046 0.000 0.800 312 E CB 0.121 29.796 29.700 -0.043 0.000 0.746 312 E HN 0.332 nan 8.360 nan 0.000 0.452 313 E N -0.603 119.541 120.200 -0.093 0.000 2.058 313 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 313 E C 1.849 178.355 176.600 -0.157 0.000 0.997 313 E CA 1.876 58.211 56.400 -0.108 0.000 0.801 313 E CB -0.034 29.603 29.700 -0.105 0.000 0.746 313 E HN 0.268 nan 8.360 nan 0.000 0.450 314 T N 1.527 115.947 114.554 -0.224 0.000 2.708 314 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 314 T C 1.934 176.465 174.700 -0.281 0.000 1.037 314 T CA 1.242 63.123 62.100 -0.364 0.000 1.146 314 T CB -0.277 68.191 68.868 -0.666 0.000 0.865 314 T HN 0.156 nan 8.240 nan 0.000 0.435 315 L N 0.476 121.612 121.223 -0.144 0.000 2.079 315 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 315 L C 2.688 179.518 176.870 -0.067 0.000 1.081 315 L CA 1.092 55.923 54.840 -0.015 0.000 0.752 315 L CB -0.396 41.706 42.059 0.073 0.000 0.896 315 L HN 0.098 nan 8.230 nan 0.000 0.433 316 K N 0.302 120.645 120.400 -0.094 0.000 2.148 316 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 316 K C 1.992 178.592 176.600 -0.000 0.000 1.050 316 K CA 1.158 57.395 56.287 -0.082 0.000 0.942 316 K CB -0.172 32.294 32.500 -0.056 0.000 0.724 316 K HN 0.341 nan 8.250 nan 0.000 0.446 317 K N 0.400 120.768 120.400 -0.054 0.000 2.097 317 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 317 K C 2.109 178.779 176.600 0.117 0.000 1.050 317 K CA 0.878 57.147 56.287 -0.029 0.000 0.938 317 K CB -0.080 32.282 32.500 -0.229 0.000 0.718 317 K HN -0.140 nan 8.250 nan 0.000 0.442 318 V N 2.073 121.964 119.914 -0.038 0.000 2.270 318 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 318 V C 1.580 177.645 176.094 -0.048 0.000 1.043 318 V CA 1.966 64.190 62.300 -0.128 0.000 1.014 318 V CB -0.418 31.184 31.823 -0.368 0.000 0.645 318 V HN 0.279 nan 8.190 nan 0.000 0.447 319 D N 0.612 121.023 120.400 0.018 0.000 2.149 319 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 319 D C 2.288 178.721 176.300 0.222 0.000 0.990 319 D CA 1.897 55.959 54.000 0.103 0.000 0.839 319 D CB -0.246 40.462 40.800 -0.152 0.000 0.948 319 D HN 0.619 nan 8.370 nan 0.000 0.460 320 S N -0.540 115.298 115.700 0.229 0.000 2.535 320 S HA 0.385 4.855 4.470 -0.000 0.000 0.214 320 S C 0.996 175.554 174.600 -0.069 0.000 0.980 320 S CA -0.138 58.210 58.200 0.247 0.000 0.907 320 S CB 0.135 63.540 63.200 0.341 0.000 0.790 320 S HN 0.224 nan 8.310 nan 0.000 0.510 321 A N 2.068 124.771 122.820 -0.195 0.000 2.507 321 A HA 0.443 4.763 4.320 -0.000 0.000 0.235 321 A C 1.736 179.113 177.584 -0.345 0.000 1.070 321 A CA 0.078 51.781 52.037 -0.557 0.000 0.768 321 A CB -0.007 18.780 19.000 -0.355 0.000 1.011 321 A HN 0.981 nan 8.150 nan 0.000 0.502 322 V N -0.303 119.370 119.914 -0.401 0.000 2.324 322 V HA 0.059 4.179 4.120 -0.000 0.000 0.250 322 V C 0.710 176.820 176.094 0.027 0.000 1.060 322 V CA 1.976 64.188 62.300 -0.147 0.000 1.042 322 V CB -1.833 29.894 31.823 -0.160 0.000 0.650 322 V HN 1.332 nan 8.190 nan 0.000 0.450 323 F N -3.037 116.800 119.950 -0.189 0.000 3.122 323 F HA 0.691 5.218 4.527 -0.000 0.000 0.325 323 F C -0.828 174.809 175.800 -0.271 0.000 1.162 323 F CA -1.368 56.372 58.000 -0.433 0.000 0.876 323 F CB 0.927 39.374 39.000 -0.921 0.000 1.429 323 F HN -0.070 nan 8.300 nan 0.000 0.484 324 C N 2.681 121.982 119.300 0.003 0.000 2.264 324 C HA 0.797 5.257 4.460 -0.000 0.000 0.324 324 C C -0.570 174.559 174.990 0.230 0.000 1.267 324 C CA -0.651 58.388 59.018 0.035 0.000 1.618 324 C CB -0.268 27.505 27.740 0.054 0.000 2.278 324 C HN 0.796 nan 8.230 nan 0.000 0.499 325 L N 7.395 128.717 121.223 0.165 0.000 2.276 325 L HA 0.614 4.954 4.340 -0.000 0.000 0.286 325 L C -0.478 176.467 176.870 0.125 0.000 1.061 325 L CA 0.299 55.290 54.840 0.251 0.000 0.807 325 L CB 0.600 42.808 42.059 0.249 0.000 1.177 325 L HN 0.804 nan 8.230 nan 0.000 0.429 326 C N 6.159 125.530 119.300 0.117 0.000 2.319 326 C HA 0.510 4.970 4.460 -0.000 0.000 0.323 326 C C -0.042 174.961 174.990 0.023 0.000 1.277 326 C CA -1.072 57.966 59.018 0.033 0.000 1.517 326 C CB 0.275 28.007 27.740 -0.014 0.000 2.206 326 C HN 0.665 nan 8.230 nan 0.000 0.486 327 L N 3.704 124.929 121.223 0.005 0.000 2.277 327 L HA 0.369 4.709 4.340 -0.000 0.000 0.284 327 L C -0.594 176.222 176.870 -0.090 0.000 1.028 327 L CA 0.049 54.875 54.840 -0.024 0.000 0.835 327 L CB 0.486 42.548 42.059 0.005 0.000 1.215 327 L HN 0.597 nan 8.230 nan 0.000 0.425 328 D N 2.002 122.280 120.400 -0.204 0.000 2.210 328 D HA 0.173 4.813 4.640 -0.000 0.000 0.249 328 D C -0.113 175.918 176.300 -0.449 0.000 1.062 328 D CA -0.198 53.549 54.000 -0.422 0.000 0.891 328 D CB 1.698 42.020 40.800 -0.797 0.000 1.186 328 D HN 0.358 nan 8.370 nan 0.000 0.432 329 D N 2.731 122.941 120.400 -0.317 0.000 3.179 329 D HA 0.182 4.822 4.640 -0.000 0.000 0.267 329 D C -0.404 175.935 176.300 0.064 0.000 1.348 329 D CA -0.148 53.798 54.000 -0.089 0.000 0.897 329 D CB -0.350 40.483 40.800 0.054 0.000 1.062 329 D HN 0.272 nan 8.370 nan 0.000 0.494 330 F N -1.701 118.284 119.950 0.059 0.000 2.688 330 F HA 0.526 5.052 4.527 -0.000 0.000 0.308 330 F C -3.105 172.750 175.800 0.091 0.000 1.117 330 F CA -2.486 55.563 58.000 0.082 0.000 0.976 330 F CB 0.907 39.978 39.000 0.118 0.000 1.291 330 F HN -0.317 nan 8.300 nan 0.000 0.439 331 P HA 0.320 nan 4.420 nan 0.000 0.278 331 P C -0.828 176.686 177.300 0.357 0.000 1.266 331 P CA -0.506 62.725 63.100 0.217 0.000 0.807 331 P CB 0.894 32.688 31.700 0.156 0.000 1.094 332 M N 1.310 121.059 119.600 0.248 0.000 2.162 332 M HA 0.165 4.645 4.480 -0.000 0.000 0.356 332 M C 1.359 177.859 176.300 0.334 0.000 1.303 332 M CA 0.191 55.673 55.300 0.304 0.000 1.116 332 M CB 0.298 32.979 32.600 0.135 0.000 1.632 332 M HN 0.377 nan 8.290 nan 0.000 0.469 333 K N 1.312 122.011 120.400 0.498 0.000 2.057 333 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 333 K C -0.148 176.544 176.600 0.154 0.000 1.050 333 K CA 1.373 57.779 56.287 0.198 0.000 0.935 333 K CB 0.176 32.672 32.500 -0.006 0.000 0.715 333 K HN 0.833 nan 8.250 nan 0.000 0.439 334 D N -3.026 117.492 120.400 0.196 0.000 2.809 334 D HA 0.023 4.663 4.640 -0.000 0.000 0.336 334 D C 0.387 176.778 176.300 0.151 0.000 1.367 334 D CA -0.714 53.368 54.000 0.137 0.000 0.815 334 D CB 0.046 40.907 40.800 0.101 0.000 1.381 334 D HN -0.198 nan 8.370 nan 0.000 0.471 335 L N -0.045 121.248 121.223 0.117 0.000 2.141 335 L HA 0.057 4.397 4.340 -0.000 0.000 0.209 335 L C 2.210 179.154 176.870 0.123 0.000 1.094 335 L CA 0.774 55.682 54.840 0.114 0.000 0.763 335 L CB -0.535 41.585 42.059 0.102 0.000 0.908 335 L HN 0.406 nan 8.230 nan 0.000 0.437 336 I N -0.781 119.873 120.570 0.139 0.000 2.142 336 I HA -0.369 3.801 4.170 -0.000 0.000 0.240 336 I C 2.651 178.926 176.117 0.264 0.000 1.078 336 I CA 1.533 62.938 61.300 0.175 0.000 1.343 336 I CB -0.615 37.494 38.000 0.181 0.000 1.046 336 I HN 0.349 nan 8.210 nan 0.000 0.405 337 H N 1.201 120.351 119.070 0.134 0.000 2.352 337 H HA -0.224 4.332 4.556 0.000 0.000 0.299 337 H C 2.429 177.815 175.328 0.097 0.000 1.097 337 H CA 1.705 57.827 56.048 0.123 0.000 1.311 337 H CB 0.117 29.932 29.762 0.089 0.000 1.377 337 H HN 0.305 nan 8.280 nan 0.000 0.504 338 L N 0.064 121.297 121.223 0.018 0.000 2.012 338 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 338 L C 2.553 179.298 176.870 -0.208 0.000 1.073 338 L CA 1.573 56.354 54.840 -0.098 0.000 0.748 338 L CB -0.335 41.731 42.059 0.012 0.000 0.891 338 L HN 0.205 nan 8.230 nan 0.000 0.431 339 S N -1.027 114.609 115.700 -0.108 0.000 2.356 339 S HA -0.214 4.255 4.470 -0.000 0.000 0.223 339 S C 1.822 176.216 174.600 -0.343 0.000 1.032 339 S CA 1.123 59.210 58.200 -0.188 0.000 1.005 339 S CB -0.547 62.664 63.200 0.019 0.000 0.867 339 S HN 0.560 nan 8.310 nan 0.000 0.449 340 H N 1.041 120.010 119.070 -0.168 0.000 2.352 340 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 340 H C 2.454 177.422 175.328 -0.601 0.000 1.097 340 H CA 1.796 57.633 56.048 -0.352 0.000 1.311 340 H CB -0.758 28.980 29.762 -0.041 0.000 1.377 340 H HN 0.344 nan 8.280 nan 0.000 0.504 341 T N 1.199 115.616 114.554 -0.229 0.000 2.720 341 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 341 T C 2.095 176.667 174.700 -0.213 0.000 1.037 341 T CA 1.262 63.261 62.100 -0.169 0.000 1.144 341 T CB -0.010 68.767 68.868 -0.153 0.000 0.864 341 T HN 0.171 nan 8.240 nan 0.000 0.444 342 M N 0.013 119.360 119.600 -0.422 0.000 2.435 342 M HA 0.276 4.756 4.480 -0.000 0.000 0.265 342 M C 2.098 178.258 176.300 -0.232 0.000 1.104 342 M CA 0.613 55.641 55.300 -0.453 0.000 1.140 342 M CB -1.178 30.884 32.600 -0.896 0.000 1.372 342 M HN 0.177 nan 8.290 nan 0.000 0.456 343 L N 0.158 121.199 121.223 -0.302 0.000 2.131 343 L HA -0.136 4.203 4.340 -0.000 0.000 0.206 343 L C 1.994 179.087 176.870 0.373 0.000 1.087 343 L CA 2.151 57.116 54.840 0.209 0.000 0.767 343 L CB -0.346 41.840 42.059 0.212 0.000 0.917 343 L HN 0.587 nan 8.230 nan 0.000 0.441 344 H N -4.704 114.550 119.070 0.306 0.000 3.412 344 H HA 0.523 5.078 4.556 -0.000 0.000 0.233 344 H C 1.032 176.687 175.328 0.546 0.000 0.953 344 H CA 0.121 56.441 56.048 0.454 0.000 1.049 344 H CB -0.439 29.497 29.762 0.290 0.000 1.406 344 H HN 0.170 nan 8.280 nan 0.000 0.557 345 G N 1.458 110.387 108.800 0.215 0.000 2.641 345 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.254 345 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.254 345 G C 0.391 175.633 174.900 0.570 0.000 1.315 345 G CA 0.504 45.782 45.100 0.298 0.000 0.907 345 G HN 0.780 nan 8.290 nan 0.000 0.572 346 D N 0.058 120.660 120.400 0.337 0.000 2.349 346 D HA 0.393 5.032 4.640 -0.000 0.000 0.214 346 D C 1.730 178.041 176.300 0.017 0.000 1.063 346 D CA 1.227 55.429 54.000 0.335 0.000 0.847 346 D CB -0.098 40.813 40.800 0.185 0.000 0.933 346 D HN 2.214 nan 8.370 nan 0.000 0.513 347 G N 0.106 108.619 108.800 -0.478 0.000 2.232 347 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.226 347 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.226 347 G C 1.205 175.392 174.900 -1.189 0.000 0.996 347 G CA 0.732 45.044 45.100 -1.314 0.000 0.626 347 G HN 0.602 nan 8.290 nan 0.000 0.509 348 T N -2.997 111.076 114.554 -0.802 0.000 3.037 348 T HA 0.284 4.634 4.350 -0.000 0.000 0.252 348 T C 1.111 175.562 174.700 -0.416 0.000 1.073 348 T CA 1.293 62.984 62.100 -0.681 0.000 1.091 348 T CB 0.143 68.765 68.868 -0.409 0.000 0.935 348 T HN 0.332 nan 8.240 nan 0.000 0.488 349 N N 0.851 119.341 118.700 -0.349 0.000 2.433 349 N HA 0.160 4.900 4.740 -0.000 0.000 0.270 349 N C -1.012 174.309 175.510 -0.316 0.000 1.354 349 N CA -0.320 52.569 53.050 -0.269 0.000 0.889 349 N CB 0.407 38.813 38.487 -0.135 0.000 1.285 349 N HN 0.127 nan 8.380 nan 0.000 0.503 350 R N 0.694 120.897 120.500 -0.494 0.000 2.574 350 R HA 0.166 4.506 4.340 -0.000 0.000 0.288 350 R C -1.169 174.772 176.300 -0.598 0.000 1.004 350 R CA -0.492 55.220 56.100 -0.647 0.000 0.895 350 R CB 1.217 30.787 30.300 -1.217 0.000 1.191 350 R HN 0.245 nan 8.270 nan 0.000 0.444 351 W N 5.622 126.642 121.300 -0.467 0.000 2.228 351 W HA 0.143 4.802 4.660 -0.001 0.000 0.364 351 W C -0.469 175.998 176.519 -0.088 0.000 0.917 351 W CA -0.605 56.601 57.345 -0.232 0.000 1.513 351 W CB 0.157 29.580 29.460 -0.061 0.000 1.494 351 W HN 0.592 nan 8.180 nan 0.000 0.346 352 F N 1.717 121.541 119.950 -0.210 0.000 2.269 352 F HA -0.217 4.310 4.527 -0.001 0.000 0.301 352 F C 2.006 177.832 175.800 0.043 0.000 1.082 352 F CA 1.372 59.359 58.000 -0.021 0.000 1.360 352 F CB -0.453 38.541 39.000 -0.010 0.000 1.041 352 F HN 0.154 nan 8.300 nan 0.000 0.512 353 D N 0.081 120.488 120.400 0.011 0.000 2.219 353 D HA -0.106 4.534 4.640 -0.000 0.000 0.205 353 D C 1.172 177.644 176.300 0.287 0.000 0.970 353 D CA 0.797 54.886 54.000 0.148 0.000 0.851 353 D CB -0.250 40.631 40.800 0.135 0.000 0.943 353 D HN 0.096 nan 8.370 nan 0.000 0.488 354 K N 0.707 121.327 120.400 0.366 0.000 2.380 354 K HA -0.013 4.307 4.320 -0.000 0.000 0.267 354 K C 1.459 178.193 176.600 0.224 0.000 0.990 354 K CA 0.155 56.631 56.287 0.315 0.000 0.946 354 K CB 0.739 33.410 32.500 0.286 0.000 0.937 354 K HN -0.084 nan 8.250 nan 0.000 0.491 355 S N 2.723 118.432 115.700 0.015 0.000 2.381 355 S HA -0.191 4.279 4.470 -0.000 0.000 0.230 355 S C 0.559 175.413 174.600 0.424 0.000 1.052 355 S CA 1.468 59.605 58.200 -0.106 0.000 1.068 355 S CB -0.888 61.863 63.200 -0.747 0.000 0.918 355 S HN 0.581 nan 8.310 nan 0.000 0.448 356 F N -1.029 119.031 119.950 0.184 0.000 2.686 356 F HA 0.678 5.204 4.527 -0.000 0.000 0.311 356 F C -1.292 174.692 175.800 0.306 0.000 1.128 356 F CA -1.510 56.675 58.000 0.308 0.000 0.946 356 F CB 1.024 40.157 39.000 0.220 0.000 1.336 356 F HN -0.174 nan 8.300 nan 0.000 0.457 357 N N 2.014 121.029 118.700 0.524 0.000 2.392 357 N HA 0.454 5.194 4.740 -0.000 0.000 0.283 357 N C -1.880 173.968 175.510 0.563 0.000 1.003 357 N CA -0.573 52.708 53.050 0.385 0.000 0.892 357 N CB 2.595 41.225 38.487 0.238 0.000 1.193 357 N HN 0.685 nan 8.380 nan 0.000 0.487 358 L N 4.549 126.092 121.223 0.532 0.000 2.255 358 L HA 0.522 4.862 4.340 -0.000 0.000 0.289 358 L C -0.904 176.170 176.870 0.340 0.000 1.046 358 L CA -0.285 54.854 54.840 0.498 0.000 0.816 358 L CB 0.209 42.565 42.059 0.496 0.000 1.197 358 L HN 0.398 nan 8.230 nan 0.000 0.427 359 I N 5.630 126.371 120.570 0.285 0.000 2.359 359 I HA 0.488 4.657 4.170 -0.000 0.000 0.294 359 I C -0.684 175.522 176.117 0.147 0.000 0.987 359 I CA -0.715 60.684 61.300 0.165 0.000 1.225 359 I CB 1.759 39.823 38.000 0.108 0.000 1.366 359 I HN 0.246 nan 8.210 nan 0.000 0.466 360 V N 5.639 125.600 119.914 0.077 0.000 2.482 360 V HA 0.614 4.734 4.120 -0.000 0.000 0.295 360 V C 0.339 176.409 176.094 -0.040 0.000 1.026 360 V CA -0.576 61.754 62.300 0.050 0.000 0.856 360 V CB 1.386 33.249 31.823 0.066 0.000 1.001 360 V HN 0.887 nan 8.190 nan 0.000 0.424 361 A N 2.978 125.758 122.820 -0.067 0.000 2.249 361 A HA 0.507 4.827 4.320 -0.000 0.000 0.281 361 A C 1.257 178.775 177.584 -0.110 0.000 1.127 361 A CA -0.095 51.839 52.037 -0.172 0.000 0.833 361 A CB 0.360 19.258 19.000 -0.171 0.000 1.140 361 A HN 0.811 nan 8.150 nan 0.000 0.502 362 E N -0.095 120.025 120.200 -0.134 0.000 2.204 362 E HA -0.191 4.158 4.350 -0.000 0.000 0.195 362 E C 0.283 176.878 176.600 -0.009 0.000 0.990 362 E CA 1.588 57.953 56.400 -0.057 0.000 0.821 362 E CB -0.098 29.584 29.700 -0.030 0.000 0.750 362 E HN 0.718 nan 8.360 nan 0.000 0.477 363 D N -1.599 118.806 120.400 0.009 0.000 2.358 363 D HA 0.127 4.767 4.640 -0.000 0.000 0.224 363 D C 1.195 177.516 176.300 0.036 0.000 1.123 363 D CA 0.589 54.609 54.000 0.033 0.000 0.833 363 D CB -0.023 40.812 40.800 0.057 0.000 0.946 363 D HN 0.205 nan 8.370 nan 0.000 0.505 364 G N -0.024 108.790 108.800 0.023 0.000 2.184 364 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.264 364 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.264 364 G C 0.503 175.441 174.900 0.063 0.000 0.975 364 G CA 0.474 45.595 45.100 0.036 0.000 0.642 364 G HN 0.459 nan 8.290 nan 0.000 0.536 365 T N 1.512 116.107 114.554 0.069 0.000 2.871 365 T HA 0.500 4.850 4.350 -0.000 0.000 0.296 365 T C 0.534 175.310 174.700 0.126 0.000 0.998 365 T CA 0.952 63.116 62.100 0.106 0.000 1.162 365 T CB 1.342 70.263 68.868 0.088 0.000 0.947 365 T HN 1.496 nan 8.240 nan 0.000 0.536 366 A N 2.304 125.259 122.820 0.225 0.000 2.413 366 A HA 0.968 5.287 4.320 -0.000 0.000 0.307 366 A C -0.491 177.381 177.584 0.481 0.000 1.087 366 A CA -0.691 51.538 52.037 0.320 0.000 0.750 366 A CB 1.729 20.903 19.000 0.290 0.000 1.296 366 A HN 1.165 nan 8.150 nan 0.000 0.423 367 A N 0.000 123.090 122.820 0.449 0.000 2.610 367 A HA 0.691 5.011 4.320 -0.000 0.000 0.291 367 A C -1.589 176.239 177.584 0.407 0.000 1.086 367 A CA -0.406 51.865 52.037 0.390 0.000 0.677 367 A CB 1.060 20.237 19.000 0.295 0.000 1.278 367 A HN 1.413 nan 8.150 nan 0.000 0.414 368 V N 2.749 122.884 119.914 0.368 0.000 2.384 368 V HA 0.409 4.529 4.120 -0.000 0.000 0.287 368 V C -0.436 175.945 176.094 0.478 0.000 1.020 368 V CA -0.442 62.105 62.300 0.411 0.000 0.850 368 V CB 1.283 33.279 31.823 0.289 0.000 0.987 368 V HN 0.901 nan 8.190 nan 0.000 0.436 369 H N 6.323 125.650 119.070 0.430 0.000 2.476 369 H HA 0.579 5.135 4.556 -0.000 0.000 0.328 369 H C -1.397 174.210 175.328 0.464 0.000 1.073 369 H CA -0.643 55.638 56.048 0.389 0.000 1.229 369 H CB 1.553 31.507 29.762 0.321 0.000 1.432 369 H HN 0.575 nan 8.280 nan 0.000 0.477 370 F N 2.370 122.303 119.950 -0.028 0.000 2.588 370 F HA 0.426 4.952 4.527 -0.000 0.000 0.314 370 F C -0.439 175.392 175.800 0.052 0.000 1.069 370 F CA -1.214 56.879 58.000 0.156 0.000 0.931 370 F CB 1.259 40.333 39.000 0.122 0.000 1.260 370 F HN 0.300 nan 8.300 nan 0.000 0.465 371 E N 1.655 122.119 120.200 0.440 0.000 2.289 371 E HA 0.045 4.395 4.350 -0.000 0.000 0.278 371 E C -0.245 176.448 176.600 0.155 0.000 1.032 371 E CA 0.049 56.626 56.400 0.295 0.000 0.854 371 E CB 0.536 30.490 29.700 0.423 0.000 1.046 371 E HN 0.858 nan 8.360 nan 0.000 0.409 372 H N 2.631 121.598 119.070 -0.171 0.000 2.544 372 H HA -0.000 4.555 4.556 -0.000 0.000 0.269 372 H C 1.840 176.645 175.328 -0.871 0.000 0.970 372 H CA 1.258 57.037 56.048 -0.448 0.000 1.219 372 H CB 0.445 29.962 29.762 -0.408 0.000 1.421 372 H HN 0.510 nan 8.280 nan 0.000 0.555 373 S N 0.606 116.019 115.700 -0.479 0.000 2.399 373 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 373 S C 2.087 176.653 174.600 -0.057 0.000 1.022 373 S CA 1.108 59.027 58.200 -0.468 0.000 0.983 373 S CB -0.800 62.373 63.200 -0.046 0.000 0.803 373 S HN 0.707 nan 8.310 nan 0.000 0.480 374 W N 1.959 123.264 121.300 0.008 0.000 2.863 374 W HA 0.522 5.182 4.660 -0.000 0.000 0.258 374 W C 0.473 177.026 176.519 0.057 0.000 1.298 374 W CA 0.013 57.422 57.345 0.106 0.000 1.451 374 W CB -0.625 28.821 29.460 -0.024 0.000 1.107 374 W HN 0.412 nan 8.180 nan 0.000 0.641 375 G N 0.485 108.693 108.800 -0.986 0.000 2.708 375 G HA2 0.439 4.399 3.960 -0.000 0.000 0.289 375 G HA3 0.439 4.399 3.960 -0.000 0.000 0.289 375 G C -1.976 172.505 174.900 -0.698 0.000 1.416 375 G CA -0.517 43.819 45.100 -1.274 0.000 0.829 375 G HN -0.088 nan 8.290 nan 0.000 0.480 376 D N -1.458 118.581 120.400 -0.601 0.000 2.581 376 D HA 0.413 5.053 4.640 -0.000 0.000 0.232 376 D C 1.347 177.391 176.300 -0.426 0.000 1.143 376 D CA 0.101 53.919 54.000 -0.303 0.000 0.881 376 D CB 2.221 42.956 40.800 -0.109 0.000 1.500 376 D HN 0.536 nan 8.370 nan 0.000 0.458 377 G N 0.255 108.902 108.800 -0.254 0.000 2.574 377 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 377 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 377 G C 1.502 176.244 174.900 -0.262 0.000 1.173 377 G CA 1.153 46.093 45.100 -0.268 0.000 0.772 377 G HN 0.362 nan 8.290 nan 0.000 0.585 378 V N 1.127 120.939 119.914 -0.171 0.000 2.380 378 V HA -0.089 4.031 4.120 -0.000 0.000 0.251 378 V C 3.070 179.122 176.094 -0.070 0.000 1.063 378 V CA 2.850 65.093 62.300 -0.096 0.000 1.055 378 V CB -0.593 31.205 31.823 -0.041 0.000 0.657 378 V HN 0.506 nan 8.190 nan 0.000 0.455 379 A N -1.057 121.668 122.820 -0.159 0.000 1.878 379 A HA -0.033 4.287 4.320 -0.000 0.000 0.213 379 A C 2.264 179.648 177.584 -0.334 0.000 1.192 379 A CA 1.514 53.424 52.037 -0.211 0.000 0.619 379 A CB -0.589 18.227 19.000 -0.307 0.000 0.837 379 A HN 0.403 nan 8.150 nan 0.000 0.446 380 V N 0.037 119.662 119.914 -0.481 0.000 2.332 380 V HA -0.243 3.876 4.120 -0.000 0.000 0.248 380 V C 2.498 178.452 176.094 -0.233 0.000 1.055 380 V CA 1.982 63.979 62.300 -0.504 0.000 1.038 380 V CB -0.831 30.394 31.823 -0.997 0.000 0.651 380 V HN 0.552 nan 8.190 nan 0.000 0.450 381 L N 0.341 121.433 121.223 -0.219 0.000 2.083 381 L HA -0.118 4.221 4.340 -0.000 0.000 0.209 381 L C 2.537 179.455 176.870 0.080 0.000 1.083 381 L CA 1.980 56.759 54.840 -0.101 0.000 0.752 381 L CB -0.684 41.294 42.059 -0.134 0.000 0.899 381 L HN 0.253 nan 8.230 nan 0.000 0.433 382 R N -0.747 119.820 120.500 0.111 0.000 2.073 382 R HA -0.245 4.094 4.340 -0.000 0.000 0.234 382 R C 2.201 178.680 176.300 0.297 0.000 1.134 382 R CA 2.158 58.419 56.100 0.269 0.000 0.952 382 R CB -1.241 29.320 30.300 0.434 0.000 0.850 382 R HN 0.412 nan 8.270 nan 0.000 0.433 383 F N 0.200 120.096 119.950 -0.090 0.000 2.069 383 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 383 F C 1.924 177.621 175.800 -0.172 0.000 1.113 383 F CA 1.902 59.574 58.000 -0.547 0.000 1.214 383 F CB -0.976 37.507 39.000 -0.863 0.000 0.978 383 F HN 0.120 nan 8.300 nan 0.000 0.474 384 F N 1.529 121.290 119.950 -0.315 0.000 2.091 384 F HA -0.312 4.215 4.527 -0.001 0.000 0.299 384 F C 2.275 178.080 175.800 0.007 0.000 1.103 384 F CA 2.290 60.147 58.000 -0.239 0.000 1.228 384 F CB -0.716 38.133 39.000 -0.253 0.000 0.984 384 F HN -0.003 nan 8.300 nan 0.000 0.477 385 N N 0.353 119.214 118.700 0.267 0.000 2.142 385 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 385 N C 1.774 177.408 175.510 0.208 0.000 1.023 385 N CA 1.434 54.640 53.050 0.261 0.000 0.852 385 N CB -0.427 38.206 38.487 0.243 0.000 0.998 385 N HN 0.400 nan 8.380 nan 0.000 0.424 386 E N 0.340 120.651 120.200 0.184 0.000 2.107 386 E HA -0.026 4.324 4.350 -0.000 0.000 0.191 386 E C 2.070 178.724 176.600 0.090 0.000 0.982 386 E CA 0.392 56.922 56.400 0.216 0.000 0.809 386 E CB -0.179 29.792 29.700 0.451 0.000 0.756 386 E HN 0.118 nan 8.360 nan 0.000 0.459 387 V N 1.229 121.086 119.914 -0.095 0.000 2.427 387 V HA -0.213 3.906 4.120 -0.000 0.000 0.248 387 V C 2.110 178.081 176.094 -0.206 0.000 1.051 387 V CA 1.497 63.659 62.300 -0.230 0.000 1.048 387 V CB -0.563 30.918 31.823 -0.570 0.000 0.666 387 V HN 0.139 nan 8.190 nan 0.000 0.456 388 F N 1.261 121.058 119.950 -0.254 0.000 2.102 388 F HA -0.161 4.366 4.527 -0.001 0.000 0.298 388 F C 2.632 178.352 175.800 -0.134 0.000 1.105 388 F CA 2.213 60.064 58.000 -0.248 0.000 1.239 388 F CB -0.348 38.610 39.000 -0.070 0.000 0.991 388 F HN -0.066 nan 8.300 nan 0.000 0.474 389 R N 0.247 120.769 120.500 0.037 0.000 2.080 389 R HA -0.249 4.090 4.340 -0.000 0.000 0.236 389 R C 2.062 178.281 176.300 -0.135 0.000 1.137 389 R CA 2.435 58.514 56.100 -0.036 0.000 0.943 389 R CB -0.943 29.412 30.300 0.092 0.000 0.846 389 R HN 0.410 nan 8.270 nan 0.000 0.431 390 D N -0.501 119.850 120.400 -0.081 0.000 2.144 390 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 390 D C 1.896 178.112 176.300 -0.140 0.000 0.978 390 D CA 1.689 55.646 54.000 -0.070 0.000 0.833 390 D CB 0.057 40.855 40.800 -0.004 0.000 0.961 390 D HN 0.363 nan 8.370 nan 0.000 0.470 391 S N -1.505 114.065 115.700 -0.217 0.000 2.453 391 S HA -0.114 4.356 4.470 -0.000 0.000 0.231 391 S C 1.967 176.384 174.600 -0.305 0.000 1.005 391 S CA 1.421 59.479 58.200 -0.235 0.000 0.949 391 S CB -0.543 62.489 63.200 -0.280 0.000 0.774 391 S HN 0.409 nan 8.310 nan 0.000 0.510 392 T N -1.187 113.112 114.554 -0.425 0.000 3.039 392 T HA 0.206 4.556 4.350 -0.000 0.000 0.250 392 T C 1.812 176.296 174.700 -0.359 0.000 1.052 392 T CA 0.119 61.932 62.100 -0.478 0.000 1.125 392 T CB -0.307 68.126 68.868 -0.725 0.000 0.908 392 T HN 0.423 nan 8.240 nan 0.000 0.473 393 Q N 0.678 120.320 119.800 -0.263 0.000 2.339 393 Q HA 0.164 4.503 4.340 -0.000 0.000 0.205 393 Q C 1.015 176.935 176.000 -0.133 0.000 0.925 393 Q CA 0.969 56.669 55.803 -0.173 0.000 0.898 393 Q CB 0.619 29.292 28.738 -0.108 0.000 1.013 393 Q HN 0.484 nan 8.270 nan 0.000 0.504 394 T N 1.891 116.373 114.554 -0.120 0.000 3.732 394 T HA 0.225 4.575 4.350 -0.000 0.000 0.234 394 T C -2.802 171.860 174.700 -0.064 0.000 1.146 394 T CA -2.087 59.970 62.100 -0.072 0.000 1.454 394 T CB 0.452 69.302 68.868 -0.029 0.000 0.910 394 T HN -0.085 nan 8.240 nan 0.000 0.640 395 P HA 0.193 nan 4.420 nan 0.000 0.265 395 P C 0.987 178.302 177.300 0.024 0.000 1.193 395 P CA 0.045 63.129 63.100 -0.027 0.000 0.765 395 P CB 0.901 32.608 31.700 0.011 0.000 0.823 396 A N 4.716 127.553 122.820 0.029 0.000 1.898 396 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 396 A C 1.367 178.973 177.584 0.037 0.000 1.181 396 A CA 1.344 53.399 52.037 0.029 0.000 0.620 396 A CB -0.819 18.198 19.000 0.029 0.000 0.819 396 A HN 0.726 nan 8.150 nan 0.000 0.442 397 I N -3.972 116.631 120.570 0.055 0.000 3.002 397 I HA 0.677 4.847 4.170 -0.000 0.000 0.310 397 I C -0.127 176.035 176.117 0.074 0.000 1.087 397 I CA -0.501 60.822 61.300 0.039 0.000 1.017 397 I CB 2.249 40.249 38.000 -0.000 0.000 1.226 397 I HN 0.097 nan 8.210 nan 0.000 0.443 398 T N -0.707 113.844 114.554 -0.005 0.000 2.937 398 T HA 0.579 4.929 4.350 -0.000 0.000 0.283 398 T C -2.169 172.352 174.700 -0.298 0.000 1.012 398 T CA -1.947 60.063 62.100 -0.149 0.000 0.997 398 T CB 1.449 70.273 68.868 -0.073 0.000 1.136 398 T HN 0.519 nan 8.240 nan 0.000 0.551 399 P HA 0.067 nan 4.420 nan 0.000 0.230 399 P C 0.687 177.872 177.300 -0.192 0.000 1.158 399 P CA 0.737 63.629 63.100 -0.346 0.000 0.769 399 P CB 0.009 31.466 31.700 -0.404 0.000 0.807 400 Q N -1.578 118.127 119.800 -0.157 0.000 2.247 400 Q HA 0.177 4.517 4.340 -0.000 0.000 0.211 400 Q C 0.379 176.336 176.000 -0.072 0.000 0.861 400 Q CA 0.028 55.774 55.803 -0.095 0.000 0.949 400 Q CB -0.086 28.608 28.738 -0.072 0.000 1.115 400 Q HN 0.018 nan 8.270 nan 0.000 0.507 401 S N 2.005 117.659 115.700 -0.076 0.000 2.558 401 S HA 0.023 4.493 4.470 -0.000 0.000 0.291 401 S C 0.023 174.590 174.600 -0.055 0.000 1.306 401 S CA 0.035 58.201 58.200 -0.056 0.000 1.056 401 S CB 0.340 63.509 63.200 -0.051 0.000 0.836 401 S HN 0.153 nan 8.310 nan 0.000 0.504 402 Q N 2.658 122.429 119.800 -0.048 0.000 2.331 402 Q HA 0.338 4.678 4.340 -0.000 0.000 0.257 402 Q C -2.407 173.559 176.000 -0.057 0.000 0.957 402 Q CA -2.487 53.287 55.803 -0.049 0.000 0.923 402 Q CB 0.529 29.243 28.738 -0.041 0.000 1.212 402 Q HN 0.356 nan 8.270 nan 0.000 0.443 403 P HA -0.047 nan 4.420 nan 0.000 0.265 403 P C -0.553 176.694 177.300 -0.088 0.000 1.187 403 P CA 0.171 63.220 63.100 -0.085 0.000 0.766 403 P CB 0.469 32.118 31.700 -0.084 0.000 0.820 404 A N 3.230 125.982 122.820 -0.113 0.000 2.520 404 A HA 0.351 4.670 4.320 -0.000 0.000 0.235 404 A C 0.750 178.275 177.584 -0.099 0.000 1.065 404 A CA 0.228 52.202 52.037 -0.105 0.000 0.764 404 A CB -0.370 18.550 19.000 -0.132 0.000 1.002 404 A HN 0.579 nan 8.150 nan 0.000 0.502 405 A N 2.657 125.435 122.820 -0.071 0.000 2.797 405 A HA 0.507 4.827 4.320 -0.000 0.000 0.296 405 A C 0.523 178.071 177.584 -0.060 0.000 1.580 405 A CA 0.579 52.582 52.037 -0.057 0.000 1.277 405 A CB -0.780 18.197 19.000 -0.040 0.000 1.101 405 A HN 1.019 nan 8.150 nan 0.000 0.562 406 T N 0.920 115.428 114.554 -0.077 0.000 2.907 406 T HA 0.322 4.671 4.350 -0.000 0.000 0.292 406 T C -0.034 174.638 174.700 -0.048 0.000 1.043 406 T CA -0.706 61.354 62.100 -0.067 0.000 1.003 406 T CB 0.869 69.668 68.868 -0.115 0.000 1.084 406 T HN 0.466 nan 8.240 nan 0.000 0.483 407 N N 2.741 121.420 118.700 -0.035 0.000 2.971 407 N HA 0.160 4.900 4.740 -0.000 0.000 0.294 407 N C 1.026 176.465 175.510 -0.118 0.000 1.210 407 N CA 0.096 53.111 53.050 -0.058 0.000 1.157 407 N CB -0.337 38.123 38.487 -0.046 0.000 1.450 407 N HN 0.458 nan 8.380 nan 0.000 0.527 408 S N -0.158 115.428 115.700 -0.190 0.000 2.423 408 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 408 S C 1.793 175.932 174.600 -0.768 0.000 1.014 408 S CA 0.607 58.533 58.200 -0.457 0.000 0.965 408 S CB 0.045 62.910 63.200 -0.559 0.000 0.785 408 S HN 0.535 nan 8.310 nan 0.000 0.495 409 S N 1.363 116.762 115.700 -0.502 0.000 2.419 409 S HA -0.058 4.412 4.470 -0.000 0.000 0.235 409 S C 2.013 176.514 174.600 -0.165 0.000 1.019 409 S CA 1.046 59.093 58.200 -0.255 0.000 0.982 409 S CB -0.224 62.969 63.200 -0.013 0.000 0.789 409 S HN 0.642 nan 8.310 nan 0.000 0.490 410 A N 0.338 123.058 122.820 -0.167 0.000 1.942 410 A HA 0.210 4.530 4.320 -0.000 0.000 0.209 410 A C 2.187 179.685 177.584 -0.143 0.000 1.214 410 A CA 0.746 52.716 52.037 -0.112 0.000 0.686 410 A CB -0.453 18.501 19.000 -0.077 0.000 0.871 410 A HN 0.390 nan 8.150 nan 0.000 0.460 411 S N -0.585 114.985 115.700 -0.216 0.000 2.461 411 S HA 0.084 4.553 4.470 -0.000 0.000 0.228 411 S C 0.532 174.940 174.600 -0.321 0.000 1.005 411 S CA 0.509 58.550 58.200 -0.265 0.000 0.942 411 S CB -0.042 62.956 63.200 -0.337 0.000 0.776 411 S HN 0.213 nan 8.310 nan 0.000 0.514 412 V N 2.432 122.128 119.914 -0.364 0.000 2.370 412 V HA 0.329 4.449 4.120 -0.000 0.000 0.283 412 V C -0.063 176.036 176.094 0.008 0.000 1.023 412 V CA -0.802 61.404 62.300 -0.158 0.000 0.857 412 V CB 1.484 33.179 31.823 -0.214 0.000 0.985 412 V HN 0.254 nan 8.190 nan 0.000 0.443 413 E N 3.151 123.395 120.200 0.073 0.000 2.174 413 E HA 0.334 4.684 4.350 -0.000 0.000 0.282 413 E C -0.730 175.949 176.600 0.132 0.000 0.992 413 E CA -0.509 55.928 56.400 0.061 0.000 0.803 413 E CB 1.206 30.892 29.700 -0.025 0.000 1.090 413 E HN 0.653 nan 8.360 nan 0.000 0.396 414 T N 5.807 120.435 114.554 0.123 0.000 2.727 414 T HA 0.242 4.591 4.350 -0.000 0.000 0.298 414 T C 0.421 175.088 174.700 -0.054 0.000 0.942 414 T CA -0.457 61.661 62.100 0.030 0.000 0.997 414 T CB 0.061 68.964 68.868 0.058 0.000 0.917 414 T HN 0.407 nan 8.240 nan 0.000 0.487 415 L N 2.543 123.705 121.223 -0.102 0.000 2.483 415 L HA 0.315 4.655 4.340 -0.000 0.000 0.275 415 L C 0.879 177.627 176.870 -0.203 0.000 1.220 415 L CA -0.137 54.575 54.840 -0.213 0.000 0.833 415 L CB 0.538 42.408 42.059 -0.314 0.000 1.102 415 L HN 0.523 nan 8.230 nan 0.000 0.490 416 S N 1.750 117.266 115.700 -0.308 0.000 2.647 416 S HA 0.592 5.062 4.470 -0.000 0.000 0.300 416 S C -0.863 173.550 174.600 -0.313 0.000 1.129 416 S CA -0.577 57.518 58.200 -0.176 0.000 1.029 416 S CB 0.460 63.600 63.200 -0.100 0.000 1.007 416 S HN 0.301 nan 8.310 nan 0.000 0.484 417 F N 3.493 123.372 119.950 -0.119 0.000 2.421 417 F HA 0.433 4.960 4.527 -0.000 0.000 0.337 417 F C 0.745 176.517 175.800 -0.046 0.000 1.105 417 F CA -0.856 57.084 58.000 -0.101 0.000 1.049 417 F CB 1.093 40.017 39.000 -0.127 0.000 1.139 417 F HN 0.529 nan 8.300 nan 0.000 0.479 418 N N 4.229 123.008 118.700 0.133 0.000 2.439 418 N HA 0.287 5.026 4.740 -0.000 0.000 0.243 418 N C -1.458 174.113 175.510 0.102 0.000 1.088 418 N CA -0.130 52.972 53.050 0.087 0.000 0.940 418 N CB 0.157 38.670 38.487 0.044 0.000 1.180 418 N HN 0.522 nan 8.380 nan 0.000 0.505 419 L N 2.266 123.534 121.223 0.075 0.000 2.272 419 L HA 0.418 4.758 4.340 -0.000 0.000 0.289 419 L C 0.899 177.761 176.870 -0.014 0.000 1.032 419 L CA -0.894 53.959 54.840 0.023 0.000 0.810 419 L CB 1.201 43.243 42.059 -0.029 0.000 1.205 419 L HN 0.522 nan 8.230 nan 0.000 0.422 420 S N 1.580 117.275 115.700 -0.010 0.000 2.634 420 S HA 0.263 4.733 4.470 -0.000 0.000 0.261 420 S C 1.359 175.909 174.600 -0.084 0.000 1.271 420 S CA -0.130 58.057 58.200 -0.021 0.000 0.985 420 S CB 1.369 64.576 63.200 0.011 0.000 0.968 420 S HN 0.749 nan 8.310 nan 0.000 0.568 421 G N 0.410 109.166 108.800 -0.073 0.000 2.442 421 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.219 421 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.219 421 G C 1.529 176.361 174.900 -0.113 0.000 1.141 421 G CA 0.866 45.905 45.100 -0.102 0.000 0.763 421 G HN 1.111 nan 8.290 nan 0.000 0.554 422 A N 0.390 123.165 122.820 -0.076 0.000 1.898 422 A HA 0.133 4.452 4.320 -0.000 0.000 0.216 422 A C 2.335 179.876 177.584 -0.071 0.000 1.181 422 A CA 1.091 53.091 52.037 -0.062 0.000 0.620 422 A CB -0.329 18.645 19.000 -0.043 0.000 0.819 422 A HN 0.300 nan 8.150 nan 0.000 0.442 423 L N -0.265 120.912 121.223 -0.077 0.000 2.093 423 L HA -0.125 4.214 4.340 -0.000 0.000 0.208 423 L C 2.242 179.002 176.870 -0.182 0.000 1.085 423 L CA 1.949 56.743 54.840 -0.078 0.000 0.755 423 L CB -0.988 41.046 42.059 -0.041 0.000 0.904 423 L HN 0.472 nan 8.230 nan 0.000 0.435 424 K N -0.564 119.625 120.400 -0.352 0.000 2.103 424 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 424 K C 2.130 178.505 176.600 -0.375 0.000 1.052 424 K CA 1.158 56.999 56.287 -0.744 0.000 0.945 424 K CB -0.094 31.616 32.500 -1.317 0.000 0.722 424 K HN 0.234 nan 8.250 nan 0.000 0.443 425 A N 1.355 124.054 122.820 -0.202 0.000 1.933 425 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 425 A C 2.412 179.969 177.584 -0.045 0.000 1.175 425 A CA 1.828 53.818 52.037 -0.077 0.000 0.628 425 A CB -1.147 17.819 19.000 -0.058 0.000 0.814 425 A HN 0.411 nan 8.150 nan 0.000 0.444 426 G N -0.017 108.752 108.800 -0.051 0.000 2.418 426 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 426 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 426 G C 1.506 176.394 174.900 -0.020 0.000 1.158 426 G CA 1.136 46.225 45.100 -0.018 0.000 0.771 426 G HN 0.478 nan 8.290 nan 0.000 0.545 427 I N 0.726 121.286 120.570 -0.018 0.000 2.252 427 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 427 I C 2.957 179.058 176.117 -0.026 0.000 1.102 427 I CA 1.320 62.635 61.300 0.025 0.000 1.385 427 I CB -0.374 37.710 38.000 0.139 0.000 1.064 427 I HN 0.064 nan 8.210 nan 0.000 0.414 428 T N 0.729 115.310 114.554 0.045 0.000 2.746 428 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 428 T C 2.023 176.677 174.700 -0.077 0.000 1.039 428 T CA 1.477 63.577 62.100 -0.001 0.000 1.142 428 T CB -0.276 68.651 68.868 0.098 0.000 0.866 428 T HN 0.469 nan 8.240 nan 0.000 0.444 429 A N 1.259 124.051 122.820 -0.047 0.000 1.930 429 A HA 0.273 4.592 4.320 -0.000 0.000 0.217 429 A C 2.634 180.183 177.584 -0.058 0.000 1.175 429 A CA 1.591 53.602 52.037 -0.043 0.000 0.627 429 A CB -0.990 17.999 19.000 -0.019 0.000 0.815 429 A HN 0.489 nan 8.150 nan 0.000 0.443 430 A N 0.323 123.099 122.820 -0.074 0.000 1.883 430 A HA -0.207 4.112 4.320 -0.000 0.000 0.217 430 A C 2.134 179.641 177.584 -0.128 0.000 1.186 430 A CA 2.116 54.117 52.037 -0.061 0.000 0.624 430 A CB -0.496 18.480 19.000 -0.041 0.000 0.822 430 A HN 0.590 nan 8.150 nan 0.000 0.444 431 K N -0.682 119.444 120.400 -0.457 0.000 2.057 431 K HA -0.192 4.127 4.320 -0.000 0.000 0.207 431 K C 1.770 178.270 176.600 -0.166 0.000 1.049 431 K CA 1.611 57.482 56.287 -0.692 0.000 0.931 431 K CB -0.125 31.687 32.500 -1.146 0.000 0.714 431 K HN 0.324 nan 8.250 nan 0.000 0.440 432 E N 1.193 121.321 120.200 -0.120 0.000 2.051 432 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 432 E C 1.860 178.458 176.600 -0.003 0.000 0.991 432 E CA 1.100 57.474 56.400 -0.043 0.000 0.799 432 E CB -0.159 29.515 29.700 -0.042 0.000 0.748 432 E HN 0.380 nan 8.360 nan 0.000 0.449 433 K N -0.047 120.357 120.400 0.007 0.000 2.026 433 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 433 K C 2.234 178.863 176.600 0.048 0.000 1.048 433 K CA 1.085 57.383 56.287 0.018 0.000 0.929 433 K CB -0.341 32.171 32.500 0.021 0.000 0.713 433 K HN 0.052 nan 8.250 nan 0.000 0.439 434 F N 2.531 122.465 119.950 -0.026 0.000 2.069 434 F HA -0.270 4.256 4.527 -0.001 0.000 0.298 434 F C 1.806 177.609 175.800 0.005 0.000 1.113 434 F CA 2.115 60.126 58.000 0.018 0.000 1.214 434 F CB -0.263 38.823 39.000 0.144 0.000 0.978 434 F HN 0.157 nan 8.300 nan 0.000 0.474 435 D N -0.476 120.043 120.400 0.198 0.000 2.117 435 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 435 D C 2.314 178.587 176.300 -0.046 0.000 0.987 435 D CA 1.946 55.998 54.000 0.088 0.000 0.829 435 D CB -0.777 40.093 40.800 0.116 0.000 0.961 435 D HN 0.304 nan 8.370 nan 0.000 0.460 436 T N 0.199 114.727 114.554 -0.042 0.000 2.708 436 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 436 T C 2.020 176.659 174.700 -0.102 0.000 1.037 436 T CA 1.801 63.865 62.100 -0.061 0.000 1.146 436 T CB -0.519 68.320 68.868 -0.047 0.000 0.865 436 T HN 0.162 nan 8.240 nan 0.000 0.435 437 T N 1.795 116.259 114.554 -0.149 0.000 2.737 437 T HA -0.057 4.293 4.350 -0.000 0.000 0.265 437 T C 2.188 176.769 174.700 -0.198 0.000 1.038 437 T CA 0.864 62.858 62.100 -0.177 0.000 1.144 437 T CB -0.555 68.188 68.868 -0.209 0.000 0.866 437 T HN 0.132 nan 8.240 nan 0.000 0.434 438 V N 1.571 121.269 119.914 -0.360 0.000 2.407 438 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 438 V C 2.518 178.501 176.094 -0.185 0.000 1.055 438 V CA 1.481 63.523 62.300 -0.430 0.000 1.049 438 V CB -0.528 30.896 31.823 -0.665 0.000 0.662 438 V HN 0.442 nan 8.190 nan 0.000 0.455 439 K N 0.371 120.696 120.400 -0.124 0.000 2.152 439 K HA -0.222 4.097 4.320 -0.000 0.000 0.206 439 K C 2.082 178.675 176.600 -0.010 0.000 1.048 439 K CA 1.961 58.213 56.287 -0.058 0.000 0.933 439 K CB -0.239 32.233 32.500 -0.045 0.000 0.721 439 K HN 0.707 nan 8.250 nan 0.000 0.447 440 T N -1.112 113.448 114.554 0.010 0.000 3.118 440 T HA -0.001 4.348 4.350 -0.000 0.000 0.260 440 T C 0.536 175.338 174.700 0.170 0.000 1.139 440 T CA -0.129 62.022 62.100 0.084 0.000 1.085 440 T CB 0.047 68.959 68.868 0.072 0.000 0.934 440 T HN 0.032 nan 8.240 nan 0.000 0.518 441 L N 2.014 123.315 121.223 0.131 0.000 2.275 441 L HA 0.626 4.965 4.340 -0.000 0.000 0.288 441 L C -0.725 176.254 176.870 0.183 0.000 1.046 441 L CA -0.194 54.711 54.840 0.108 0.000 0.805 441 L CB 1.681 43.789 42.059 0.080 0.000 1.193 441 L HN 0.042 nan 8.230 nan 0.000 0.426 442 S N 5.490 121.246 115.700 0.094 0.000 2.532 442 S HA 0.793 5.263 4.470 -0.000 0.000 0.301 442 S C -0.691 173.934 174.600 0.041 0.000 1.083 442 S CA -0.502 57.784 58.200 0.144 0.000 1.025 442 S CB 1.473 64.740 63.200 0.112 0.000 1.056 442 S HN 0.513 nan 8.310 nan 0.000 0.494 443 I N 1.649 122.250 120.570 0.051 0.000 2.722 443 I HA 0.595 4.764 4.170 -0.000 0.000 0.295 443 I C -1.180 174.943 176.117 0.010 0.000 1.161 443 I CA -0.575 60.693 61.300 -0.054 0.000 1.032 443 I CB 2.506 40.381 38.000 -0.208 0.000 1.244 443 I HN 0.482 nan 8.210 nan 0.000 0.421 444 D N 2.080 122.474 120.400 -0.010 0.000 2.671 444 D HA 0.635 5.275 4.640 -0.000 0.000 0.273 444 D C -1.511 174.785 176.300 -0.006 0.000 1.264 444 D CA -0.096 53.907 54.000 0.005 0.000 0.788 444 D CB 2.360 43.157 40.800 -0.005 0.000 1.324 444 D HN 0.618 nan 8.370 nan 0.000 0.424 445 S N -0.202 115.505 115.700 0.011 0.000 2.595 445 S HA 0.867 5.336 4.470 -0.000 0.000 0.281 445 S C -0.541 174.080 174.600 0.036 0.000 1.117 445 S CA -0.841 57.380 58.200 0.035 0.000 0.873 445 S CB 1.193 64.437 63.200 0.075 0.000 1.108 445 S HN 0.629 nan 8.310 nan 0.000 0.477 446 I N -1.460 119.155 120.570 0.074 0.000 2.934 446 I HA 0.756 4.926 4.170 -0.000 0.000 0.306 446 I C -1.551 174.679 176.117 0.189 0.000 1.110 446 I CA -1.135 60.222 61.300 0.095 0.000 1.019 446 I CB 2.218 40.262 38.000 0.072 0.000 1.227 446 I HN 0.606 nan 8.210 nan 0.000 0.434 447 Q N 3.414 123.319 119.800 0.175 0.000 2.397 447 Q HA 0.381 4.721 4.340 -0.000 0.000 0.260 447 Q C -1.476 174.659 176.000 0.225 0.000 1.002 447 Q CA -0.311 55.646 55.803 0.256 0.000 0.716 447 Q CB 1.994 30.720 28.738 -0.020 0.000 1.258 447 Q HN 0.607 nan 8.270 nan 0.000 0.477 448 F N 2.865 122.920 119.950 0.175 0.000 2.438 448 F HA 0.156 4.683 4.527 -0.000 0.000 0.360 448 F C 0.704 176.542 175.800 0.063 0.000 1.118 448 F CA 0.278 58.302 58.000 0.040 0.000 1.164 448 F CB 0.758 39.738 39.000 -0.033 0.000 1.131 448 F HN 0.494 nan 8.300 nan 0.000 0.527 449 Q N 4.615 124.127 119.800 -0.480 0.000 2.356 449 Q HA 0.034 4.373 4.340 -0.000 0.000 0.205 449 Q C 2.050 177.784 176.000 -0.442 0.000 0.901 449 Q CA 0.241 55.855 55.803 -0.316 0.000 0.938 449 Q CB -0.028 28.551 28.738 -0.264 0.000 1.081 449 Q HN 0.779 nan 8.270 nan 0.000 0.517 450 R N 0.320 120.258 120.500 -0.936 0.000 2.115 450 R HA -0.023 4.317 4.340 -0.000 0.000 0.230 450 R C 0.394 176.433 176.300 -0.434 0.000 1.111 450 R CA 1.250 56.901 56.100 -0.748 0.000 0.976 450 R CB 0.263 29.929 30.300 -1.058 0.000 0.870 450 R HN 0.201 nan 8.270 nan 0.000 0.445 451 G N -2.879 105.716 108.800 -0.342 0.000 2.451 451 G HA2 0.447 4.407 3.960 -0.000 0.000 0.292 451 G HA3 0.447 4.407 3.960 -0.000 0.000 0.292 451 G C -1.052 174.050 174.900 0.338 0.000 1.427 451 G CA -0.501 44.676 45.100 0.129 0.000 0.792 451 G HN 0.307 nan 8.290 nan 0.000 0.498 452 G N -0.907 108.150 108.800 0.429 0.000 3.198 452 G HA2 0.445 4.405 3.960 -0.000 0.000 0.166 452 G HA3 0.445 4.405 3.960 -0.000 0.000 0.166 452 G C 0.729 175.816 174.900 0.311 0.000 1.134 452 G CA 0.303 45.618 45.100 0.357 0.000 0.941 452 G HN 0.680 nan 8.290 nan 0.000 0.639 453 K N 0.089 120.597 120.400 0.179 0.000 2.044 453 K HA -0.122 4.198 4.320 -0.000 0.000 0.210 453 K C 2.242 178.923 176.600 0.136 0.000 1.049 453 K CA 2.000 58.361 56.287 0.123 0.000 0.927 453 K CB -0.106 32.435 32.500 0.068 0.000 0.713 453 K HN 0.522 nan 8.250 nan 0.000 0.443 454 E N -0.093 120.206 120.200 0.166 0.000 2.038 454 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 454 E C 1.907 178.609 176.600 0.169 0.000 1.000 454 E CA 1.374 57.865 56.400 0.152 0.000 0.803 454 E CB -0.130 29.669 29.700 0.164 0.000 0.750 454 E HN 0.259 nan 8.360 nan 0.000 0.448 455 F N 1.160 121.173 119.950 0.104 0.000 2.102 455 F HA -0.169 4.358 4.527 0.000 0.000 0.298 455 F C 1.982 177.770 175.800 -0.020 0.000 1.105 455 F CA 1.429 59.471 58.000 0.070 0.000 1.239 455 F CB -0.206 38.896 39.000 0.170 0.000 0.991 455 F HN -0.008 nan 8.300 nan 0.000 0.474 456 L N 0.114 121.386 121.223 0.081 0.000 2.046 456 L HA -0.222 4.117 4.340 -0.000 0.000 0.208 456 L C 2.425 179.219 176.870 -0.126 0.000 1.077 456 L CA 1.534 56.319 54.840 -0.091 0.000 0.747 456 L CB -0.799 41.275 42.059 0.025 0.000 0.896 456 L HN 0.059 nan 8.230 nan 0.000 0.432 457 K N 0.351 120.720 120.400 -0.052 0.000 2.103 457 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 457 K C 2.136 178.680 176.600 -0.093 0.000 1.048 457 K CA 1.343 57.600 56.287 -0.050 0.000 0.930 457 K CB -0.071 32.425 32.500 -0.007 0.000 0.716 457 K HN 0.224 nan 8.250 nan 0.000 0.444 458 K N 0.597 120.913 120.400 -0.139 0.000 2.211 458 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 458 K C 1.352 177.810 176.600 -0.236 0.000 1.050 458 K CA 0.829 57.014 56.287 -0.170 0.000 0.945 458 K CB 0.230 32.623 32.500 -0.177 0.000 0.732 458 K HN -0.055 nan 8.250 nan 0.000 0.451 459 K N 0.949 121.147 120.400 -0.336 0.000 2.476 459 K HA 0.013 4.333 4.320 -0.000 0.000 0.196 459 K C -0.227 176.269 176.600 -0.172 0.000 1.025 459 K CA 0.309 56.415 56.287 -0.302 0.000 1.138 459 K CB 0.659 32.898 32.500 -0.435 0.000 0.860 459 K HN 0.136 nan 8.250 nan 0.000 0.515 460 Q N -0.296 119.428 119.800 -0.127 0.000 2.481 460 Q HA -0.207 4.133 4.340 -0.000 0.000 0.272 460 Q C -0.328 175.634 176.000 -0.063 0.000 1.157 460 Q CA 0.907 56.666 55.803 -0.074 0.000 0.935 460 Q CB -2.566 26.139 28.738 -0.055 0.000 1.338 460 Q HN 0.370 nan 8.270 nan 0.000 0.494 461 L N -0.113 121.063 121.223 -0.079 0.000 2.330 461 L HA 0.496 4.835 4.340 -0.000 0.000 0.271 461 L C 0.795 177.647 176.870 -0.030 0.000 1.013 461 L CA -0.777 54.028 54.840 -0.058 0.000 0.816 461 L CB 1.818 43.825 42.059 -0.087 0.000 1.287 461 L HN 0.090 nan 8.230 nan 0.000 0.435 462 S N 1.946 117.642 115.700 -0.006 0.000 2.465 462 S HA 0.188 4.658 4.470 -0.000 0.000 0.280 462 S C -1.687 172.914 174.600 0.002 0.000 1.232 462 S CA -1.135 57.076 58.200 0.018 0.000 1.066 462 S CB 0.887 64.125 63.200 0.063 0.000 0.929 462 S HN 0.350 nan 8.310 nan 0.000 0.494 463 P HA -0.118 nan 4.420 nan 0.000 0.216 463 P C 0.964 178.267 177.300 0.006 0.000 1.153 463 P CA 1.161 64.274 63.100 0.021 0.000 0.858 463 P CB 0.081 31.805 31.700 0.039 0.000 0.789 464 D N -0.829 119.598 120.400 0.044 0.000 2.097 464 D HA -0.153 4.486 4.640 -0.000 0.000 0.195 464 D C 1.942 178.177 176.300 -0.108 0.000 0.989 464 D CA 1.489 55.538 54.000 0.081 0.000 0.827 464 D CB -0.687 40.224 40.800 0.186 0.000 0.966 464 D HN -0.033 nan 8.370 nan 0.000 0.456 465 A N -0.242 122.501 122.820 -0.129 0.000 1.940 465 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 465 A C 2.462 179.840 177.584 -0.342 0.000 1.176 465 A CA 1.584 53.385 52.037 -0.394 0.000 0.631 465 A CB -0.758 18.186 19.000 -0.094 0.000 0.814 465 A HN 0.232 nan 8.150 nan 0.000 0.446 466 V N -0.361 119.418 119.914 -0.225 0.000 2.358 466 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 466 V C 3.044 178.911 176.094 -0.377 0.000 1.047 466 V CA 1.786 63.946 62.300 -0.234 0.000 1.035 466 V CB -1.178 30.568 31.823 -0.128 0.000 0.658 466 V HN 0.615 nan 8.190 nan 0.000 0.452 467 A N -0.748 121.816 122.820 -0.427 0.000 1.902 467 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 467 A C 2.191 178.992 177.584 -1.305 0.000 1.181 467 A CA 1.624 53.180 52.037 -0.802 0.000 0.623 467 A CB -0.445 18.160 19.000 -0.658 0.000 0.818 467 A HN 0.533 nan 8.150 nan 0.000 0.443 468 Q N -0.961 118.330 119.800 -0.848 0.000 2.119 468 Q HA -0.151 4.189 4.340 -0.000 0.000 0.201 468 Q C 2.122 177.862 176.000 -0.433 0.000 0.972 468 Q CA 1.406 56.849 55.803 -0.600 0.000 0.847 468 Q CB -0.590 27.894 28.738 -0.424 0.000 0.903 468 Q HN 0.614 nan 8.270 nan 0.000 0.433 469 L N 0.902 121.880 121.223 -0.409 0.000 2.017 469 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 469 L C 2.177 178.866 176.870 -0.301 0.000 1.073 469 L CA 2.213 56.886 54.840 -0.278 0.000 0.745 469 L CB -0.971 40.931 42.059 -0.261 0.000 0.894 469 L HN 0.114 nan 8.230 nan 0.000 0.432 470 A N -0.626 121.919 122.820 -0.458 0.000 1.908 470 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 470 A C 2.042 179.485 177.584 -0.236 0.000 1.181 470 A CA 2.123 53.904 52.037 -0.428 0.000 0.627 470 A CB -1.080 17.586 19.000 -0.555 0.000 0.818 470 A HN 0.509 nan 8.150 nan 0.000 0.445 471 F N 0.158 120.046 119.950 -0.102 0.000 2.146 471 F HA -0.138 4.389 4.527 -0.001 0.000 0.298 471 F C 2.679 178.603 175.800 0.208 0.000 1.096 471 F CA 1.021 59.080 58.000 0.098 0.000 1.275 471 F CB -1.027 38.065 39.000 0.153 0.000 1.008 471 F HN 0.203 nan 8.300 nan 0.000 0.480 472 Q N 0.003 119.947 119.800 0.239 0.000 2.030 472 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 472 Q C 2.476 178.597 176.000 0.202 0.000 0.986 472 Q CA 1.659 57.584 55.803 0.203 0.000 0.843 472 Q CB -0.872 27.920 28.738 0.091 0.000 0.904 472 Q HN 0.452 nan 8.270 nan 0.000 0.420 473 M N -0.102 119.539 119.600 0.068 0.000 2.117 473 M HA -0.157 4.322 4.480 -0.000 0.000 0.262 473 M C 2.038 178.379 176.300 0.069 0.000 1.065 473 M CA 1.663 56.978 55.300 0.024 0.000 1.114 473 M CB -0.134 32.388 32.600 -0.130 0.000 1.361 473 M HN 0.209 nan 8.290 nan 0.000 0.408 474 A N -0.372 122.481 122.820 0.055 0.000 1.902 474 A HA -0.219 4.100 4.320 -0.000 0.000 0.217 474 A C 1.899 179.629 177.584 0.243 0.000 1.181 474 A CA 1.457 53.497 52.037 0.004 0.000 0.623 474 A CB -1.133 17.660 19.000 -0.345 0.000 0.818 474 A HN 0.612 nan 8.150 nan 0.000 0.443 475 F N -0.402 119.782 119.950 0.390 0.000 2.186 475 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 475 F C 1.898 177.887 175.800 0.315 0.000 1.090 475 F CA 1.448 59.739 58.000 0.485 0.000 1.307 475 F CB -0.073 39.207 39.000 0.467 0.000 1.019 475 F HN 0.227 nan 8.300 nan 0.000 0.489 476 L N 0.621 122.076 121.223 0.386 0.000 2.046 476 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 476 L C 2.575 179.521 176.870 0.126 0.000 1.077 476 L CA 1.782 56.770 54.840 0.245 0.000 0.747 476 L CB -0.766 41.406 42.059 0.190 0.000 0.896 476 L HN 0.072 nan 8.230 nan 0.000 0.432 477 R N -1.140 119.409 120.500 0.081 0.000 2.075 477 R HA -0.202 4.138 4.340 -0.000 0.000 0.232 477 R C 2.383 178.649 176.300 -0.056 0.000 1.126 477 R CA 1.854 57.964 56.100 0.016 0.000 0.963 477 R CB -0.220 30.079 30.300 -0.001 0.000 0.858 477 R HN 0.579 nan 8.270 nan 0.000 0.435 478 Q N -1.196 118.530 119.800 -0.123 0.000 2.096 478 Q HA -0.138 4.202 4.340 -0.000 0.000 0.197 478 Q C 0.551 176.237 176.000 -0.524 0.000 0.964 478 Q CA 1.299 56.882 55.803 -0.365 0.000 0.838 478 Q CB 0.284 28.737 28.738 -0.476 0.000 0.906 478 Q HN 0.412 nan 8.270 nan 0.000 0.444 479 Y N -1.879 118.312 120.300 -0.182 0.000 2.471 479 Y HA 0.337 4.887 4.550 -0.000 0.000 0.249 479 Y C 1.005 176.898 175.900 -0.012 0.000 1.116 479 Y CA 0.198 58.199 58.100 -0.167 0.000 1.240 479 Y CB 1.286 39.489 38.460 -0.428 0.000 1.251 479 Y HN 0.204 nan 8.280 nan 0.000 0.527 480 G N 1.278 110.172 108.800 0.157 0.000 2.249 480 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.273 480 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.273 480 G C -0.090 174.929 174.900 0.198 0.000 1.036 480 G CA 0.393 45.584 45.100 0.153 0.000 0.824 480 G HN 0.402 nan 8.290 nan 0.000 0.504 481 Q N -1.163 118.820 119.800 0.306 0.000 2.484 481 Q HA 0.676 5.016 4.340 -0.000 0.000 0.285 481 Q C -0.762 175.443 176.000 0.342 0.000 1.097 481 Q CA -0.718 55.270 55.803 0.309 0.000 0.802 481 Q CB 2.004 30.954 28.738 0.353 0.000 1.444 481 Q HN 0.172 nan 8.270 nan 0.000 0.429 482 T N 1.243 115.913 114.554 0.193 0.000 2.770 482 T HA 0.553 4.903 4.350 -0.000 0.000 0.283 482 T C -0.603 174.112 174.700 0.026 0.000 0.988 482 T CA -0.588 61.580 62.100 0.113 0.000 0.957 482 T CB 0.836 69.750 68.868 0.077 0.000 0.930 482 T HN 0.424 nan 8.240 nan 0.000 0.443 483 V N 0.301 120.159 119.914 -0.095 0.000 3.074 483 V HA 0.973 5.093 4.120 -0.000 0.000 0.314 483 V C 0.211 176.235 176.094 -0.118 0.000 1.117 483 V CA -1.816 60.389 62.300 -0.160 0.000 1.014 483 V CB 1.250 32.839 31.823 -0.390 0.000 1.057 483 V HN 1.005 nan 8.190 nan 0.000 0.438 484 A N 1.812 124.593 122.820 -0.065 0.000 2.573 484 A HA 0.484 4.804 4.320 -0.000 0.000 0.250 484 A C 0.532 178.101 177.584 -0.024 0.000 1.049 484 A CA 0.910 52.940 52.037 -0.012 0.000 0.767 484 A CB -0.944 18.071 19.000 0.025 0.000 0.965 484 A HN 1.174 nan 8.150 nan 0.000 0.514 485 T N 2.456 117.031 114.554 0.036 0.000 2.886 485 T HA 0.513 4.862 4.350 -0.000 0.000 0.292 485 T C -1.087 173.703 174.700 0.149 0.000 1.012 485 T CA -0.120 62.023 62.100 0.073 0.000 0.982 485 T CB 1.076 69.988 68.868 0.073 0.000 1.018 485 T HN 0.543 nan 8.240 nan 0.000 0.451 486 Y N 1.829 122.143 120.300 0.023 0.000 2.376 486 Y HA 0.571 5.121 4.550 -0.000 0.000 0.340 486 Y C -0.385 175.550 175.900 0.059 0.000 0.965 486 Y CA -0.715 57.394 58.100 0.016 0.000 1.078 486 Y CB 1.254 39.701 38.460 -0.022 0.000 1.193 486 Y HN 0.651 nan 8.280 nan 0.000 0.452 487 E N 4.301 124.550 120.200 0.082 0.000 2.218 487 E HA 0.348 4.698 4.350 -0.000 0.000 0.263 487 E C -1.194 175.388 176.600 -0.030 0.000 0.879 487 E CA -0.693 55.809 56.400 0.170 0.000 0.762 487 E CB 1.364 31.185 29.700 0.202 0.000 1.166 487 E HN 0.712 nan 8.360 nan 0.000 0.415 488 S N 2.438 118.226 115.700 0.147 0.000 2.562 488 S HA 0.144 4.614 4.470 -0.000 0.000 0.281 488 S C -0.436 174.132 174.600 -0.054 0.000 1.333 488 S CA -0.428 57.805 58.200 0.055 0.000 1.052 488 S CB 0.799 64.067 63.200 0.113 0.000 0.884 488 S HN 0.572 nan 8.310 nan 0.000 0.506 489 C N 3.205 122.431 119.300 -0.124 0.000 2.608 489 C HA 0.644 5.103 4.460 -0.000 0.000 0.325 489 C C 0.205 175.108 174.990 -0.145 0.000 1.147 489 C CA -0.705 58.229 59.018 -0.140 0.000 1.359 489 C CB 0.967 28.604 27.740 -0.172 0.000 1.912 489 C HN 0.840 nan 8.230 nan 0.000 0.466 490 S N 2.572 118.190 115.700 -0.136 0.000 2.528 490 S HA 0.418 4.888 4.470 -0.000 0.000 0.277 490 S C 1.040 175.575 174.600 -0.108 0.000 1.297 490 S CA 0.370 58.496 58.200 -0.123 0.000 1.052 490 S CB 0.527 63.654 63.200 -0.121 0.000 0.917 490 S HN 1.030 nan 8.310 nan 0.000 0.492 491 T N 2.253 116.760 114.554 -0.079 0.000 3.243 491 T HA 0.401 4.751 4.350 -0.000 0.000 0.264 491 T C 1.089 175.832 174.700 0.071 0.000 1.000 491 T CA 0.036 62.153 62.100 0.029 0.000 0.901 491 T CB 0.234 69.104 68.868 0.004 0.000 1.083 491 T HN 0.589 nan 8.240 nan 0.000 0.559 492 A N 0.808 123.621 122.820 -0.011 0.000 2.239 492 A HA 0.556 4.875 4.320 -0.000 0.000 0.209 492 A C 2.361 179.925 177.584 -0.032 0.000 1.171 492 A CA 0.701 52.742 52.037 0.007 0.000 0.768 492 A CB -0.798 18.209 19.000 0.013 0.000 0.790 492 A HN 0.728 nan 8.150 nan 0.000 0.478 493 A N -0.965 121.767 122.820 -0.148 0.000 2.168 493 A HA 0.338 4.658 4.320 -0.000 0.000 0.215 493 A C 0.390 177.638 177.584 -0.561 0.000 1.152 493 A CA 0.381 52.218 52.037 -0.333 0.000 0.716 493 A CB -0.334 18.357 19.000 -0.514 0.000 0.794 493 A HN 0.377 nan 8.150 nan 0.000 0.465 494 F N -1.078 118.855 119.950 -0.029 0.000 2.507 494 F HA 0.526 5.052 4.527 -0.000 0.000 0.327 494 F C 0.400 176.159 175.800 -0.069 0.000 1.068 494 F CA -1.557 56.392 58.000 -0.086 0.000 0.965 494 F CB 0.973 39.914 39.000 -0.100 0.000 1.192 494 F HN -0.191 nan 8.300 nan 0.000 0.476 495 K N 1.387 121.830 120.400 0.071 0.000 2.466 495 K HA -0.050 4.270 4.320 -0.000 0.000 0.278 495 K C 0.218 176.851 176.600 0.055 0.000 1.048 495 K CA 0.782 57.058 56.287 -0.018 0.000 1.088 495 K CB -0.912 31.498 32.500 -0.150 0.000 0.884 495 K HN 0.719 nan 8.250 nan 0.000 0.478 496 H N 0.484 119.593 119.070 0.065 0.000 3.010 496 H HA -0.199 4.357 4.556 -0.000 0.000 0.272 496 H C 0.533 175.860 175.328 -0.002 0.000 1.151 496 H CA -0.002 56.084 56.048 0.063 0.000 1.159 496 H CB -1.324 28.478 29.762 0.067 0.000 1.295 496 H HN 0.761 nan 8.280 nan 0.000 0.344 497 G N 0.205 109.077 108.800 0.120 0.000 2.398 497 G HA2 0.278 4.238 3.960 -0.000 0.000 0.246 497 G HA3 0.278 4.238 3.960 -0.000 0.000 0.246 497 G C 0.590 175.468 174.900 -0.037 0.000 1.289 497 G CA -0.163 44.953 45.100 0.025 0.000 0.869 497 G HN 0.324 nan 8.290 nan 0.000 0.543 498 R N 0.311 120.717 120.500 -0.157 0.000 2.096 498 R HA 0.374 4.714 4.340 -0.000 0.000 0.130 498 R C 0.576 176.754 176.300 -0.202 0.000 1.990 498 R CA 0.483 56.481 56.100 -0.170 0.000 1.660 498 R CB 0.078 30.246 30.300 -0.219 0.000 1.387 498 R HN 0.650 nan 8.270 nan 0.000 0.482 499 T N -0.688 113.648 114.554 -0.364 0.000 2.883 499 T HA 0.557 4.907 4.350 -0.000 0.000 0.296 499 T C -1.064 173.356 174.700 -0.465 0.000 1.117 499 T CA -0.844 61.063 62.100 -0.322 0.000 1.006 499 T CB 2.730 71.491 68.868 -0.179 0.000 1.191 499 T HN 0.105 nan 8.240 nan 0.000 0.508 500 E N -0.095 119.892 120.200 -0.355 0.000 2.336 500 E HA 0.588 4.938 4.350 -0.000 0.000 0.267 500 E C -1.163 175.188 176.600 -0.416 0.000 0.906 500 E CA -0.593 55.574 56.400 -0.388 0.000 0.781 500 E CB 2.140 31.664 29.700 -0.293 0.000 1.261 500 E HN 0.722 nan 8.360 nan 0.000 0.436 501 T N 3.264 117.508 114.554 -0.516 0.000 2.728 501 T HA 0.417 4.766 4.350 -0.000 0.000 0.296 501 T C 0.252 174.654 174.700 -0.495 0.000 0.940 501 T CA -0.324 61.358 62.100 -0.697 0.000 1.013 501 T CB -0.098 68.270 68.868 -0.834 0.000 0.912 501 T HN 0.340 nan 8.240 nan 0.000 0.484 502 I N 3.773 124.109 120.570 -0.391 0.000 2.441 502 I HA 0.225 4.395 4.170 -0.000 0.000 0.287 502 I C 0.802 176.810 176.117 -0.181 0.000 1.049 502 I CA -0.471 60.677 61.300 -0.254 0.000 1.381 502 I CB 0.574 38.455 38.000 -0.198 0.000 1.409 502 I HN 0.239 nan 8.210 nan 0.000 0.523 503 R N 7.427 127.878 120.500 -0.082 0.000 2.346 503 R HA 0.260 4.600 4.340 -0.000 0.000 0.309 503 R C -2.005 174.378 176.300 0.138 0.000 1.119 503 R CA -1.777 54.348 56.100 0.042 0.000 1.112 503 R CB 0.618 31.002 30.300 0.140 0.000 1.132 503 R HN 0.370 nan 8.270 nan 0.000 0.538 504 P HA -0.035 nan 4.420 nan 0.000 0.223 504 P C 0.090 177.506 177.300 0.194 0.000 1.151 504 P CA 0.637 63.898 63.100 0.268 0.000 0.787 504 P CB 0.416 32.264 31.700 0.246 0.000 0.788 505 A N 0.486 123.392 122.820 0.142 0.000 2.437 505 A HA 0.449 4.768 4.320 -0.000 0.000 0.303 505 A C 0.639 178.276 177.584 0.089 0.000 1.324 505 A CA -0.014 52.082 52.037 0.098 0.000 0.983 505 A CB -0.656 18.384 19.000 0.066 0.000 1.142 505 A HN 0.230 nan 8.150 nan 0.000 0.541 506 S N 1.919 117.661 115.700 0.070 0.000 2.726 506 S HA 0.623 5.092 4.470 -0.000 0.000 0.308 506 S C 0.966 175.502 174.600 -0.107 0.000 1.115 506 S CA -0.687 57.495 58.200 -0.030 0.000 0.965 506 S CB 0.661 63.830 63.200 -0.052 0.000 1.145 506 S HN 0.407 nan 8.310 nan 0.000 0.532 507 I N 0.061 120.470 120.570 -0.268 0.000 2.208 507 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 507 I C 1.790 177.909 176.117 0.003 0.000 1.097 507 I CA 1.522 62.708 61.300 -0.189 0.000 1.363 507 I CB -0.395 37.414 38.000 -0.319 0.000 1.051 507 I HN 0.528 nan 8.210 nan 0.000 0.413 508 F N 1.104 120.916 119.950 -0.229 0.000 2.102 508 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 508 F C 3.031 178.779 175.800 -0.087 0.000 1.105 508 F CA 1.781 59.684 58.000 -0.161 0.000 1.239 508 F CB -1.917 36.974 39.000 -0.182 0.000 0.991 508 F HN 0.222 nan 8.300 nan 0.000 0.474 509 T N -1.835 112.798 114.554 0.132 0.000 2.821 509 T HA -0.192 4.157 4.350 -0.000 0.000 0.267 509 T C 2.022 176.755 174.700 0.055 0.000 1.046 509 T CA 1.382 63.524 62.100 0.070 0.000 1.139 509 T CB -0.421 68.480 68.868 0.055 0.000 0.871 509 T HN 0.220 nan 8.240 nan 0.000 0.454 510 K N 1.122 121.553 120.400 0.053 0.000 2.026 510 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 510 K C 2.732 179.363 176.600 0.051 0.000 1.048 510 K CA 1.129 57.446 56.287 0.049 0.000 0.929 510 K CB -0.202 32.315 32.500 0.028 0.000 0.713 510 K HN 0.372 nan 8.250 nan 0.000 0.439 511 R N 0.213 120.743 120.500 0.050 0.000 2.073 511 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 511 R C 2.482 178.791 176.300 0.014 0.000 1.134 511 R CA 1.903 58.024 56.100 0.034 0.000 0.952 511 R CB -0.751 29.575 30.300 0.042 0.000 0.850 511 R HN 0.420 nan 8.270 nan 0.000 0.433 512 C N 0.321 119.636 119.300 0.026 0.000 2.440 512 C HA 0.045 4.504 4.460 -0.000 0.000 0.278 512 C C 2.731 177.808 174.990 0.145 0.000 1.295 512 C CA 1.292 60.348 59.018 0.063 0.000 1.738 512 C CB -0.796 26.970 27.740 0.043 0.000 1.987 512 C HN 0.619 nan 8.230 nan 0.000 0.492 513 S N 0.351 116.100 115.700 0.081 0.000 2.368 513 S HA -0.168 4.301 4.470 -0.000 0.000 0.224 513 S C 1.695 176.370 174.600 0.126 0.000 1.029 513 S CA 1.693 59.946 58.200 0.089 0.000 0.988 513 S CB -0.452 62.788 63.200 0.067 0.000 0.838 513 S HN 0.778 nan 8.310 nan 0.000 0.462 514 E N 1.949 122.206 120.200 0.095 0.000 2.085 514 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 514 E C 1.976 178.630 176.600 0.089 0.000 0.994 514 E CA 1.402 57.855 56.400 0.088 0.000 0.801 514 E CB -0.466 29.276 29.700 0.070 0.000 0.743 514 E HN 0.418 nan 8.360 nan 0.000 0.453 515 A N -0.470 122.370 122.820 0.033 0.000 1.877 515 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 515 A C 2.116 179.698 177.584 -0.003 0.000 1.186 515 A CA 1.499 53.480 52.037 -0.095 0.000 0.620 515 A CB -0.933 17.751 19.000 -0.527 0.000 0.822 515 A HN 0.378 nan 8.150 nan 0.000 0.443 516 F N -0.618 119.309 119.950 -0.039 0.000 2.163 516 F HA -0.081 4.445 4.527 -0.001 0.000 0.297 516 F C 2.377 178.186 175.800 0.014 0.000 1.094 516 F CA 1.586 59.582 58.000 -0.008 0.000 1.290 516 F CB -0.082 38.906 39.000 -0.020 0.000 1.017 516 F HN 0.037 nan 8.300 nan 0.000 0.483 517 V N -0.589 119.452 119.914 0.213 0.000 2.426 517 V HA -0.073 4.047 4.120 -0.000 0.000 0.242 517 V C 2.083 178.233 176.094 0.094 0.000 1.036 517 V CA 1.465 63.846 62.300 0.134 0.000 1.044 517 V CB -0.284 31.607 31.823 0.113 0.000 0.688 517 V HN 0.163 nan 8.190 nan 0.000 0.462 518 R N 0.754 121.309 120.500 0.092 0.000 2.254 518 R HA 0.092 4.432 4.340 -0.000 0.000 0.193 518 R C -0.077 176.264 176.300 0.068 0.000 0.929 518 R CA 1.029 57.173 56.100 0.073 0.000 1.038 518 R CB 0.233 30.576 30.300 0.072 0.000 1.009 518 R HN 0.733 nan 8.270 nan 0.000 0.512 519 D N -1.104 119.348 120.400 0.086 0.000 3.060 519 D HA 0.081 4.721 4.640 -0.000 0.000 0.326 519 D C -2.159 174.200 176.300 0.099 0.000 1.253 519 D CA -1.242 52.805 54.000 0.080 0.000 0.737 519 D CB 0.898 41.748 40.800 0.083 0.000 1.260 519 D HN -0.128 nan 8.370 nan 0.000 0.542 520 P HA -0.186 nan 4.420 nan 0.000 0.222 520 P C 1.337 178.634 177.300 -0.005 0.000 1.147 520 P CA 1.010 64.112 63.100 0.005 0.000 0.790 520 P CB 0.209 31.900 31.700 -0.015 0.000 0.780 521 S N -0.584 115.112 115.700 -0.008 0.000 2.489 521 S HA 0.024 4.494 4.470 -0.000 0.000 0.228 521 S C 1.758 176.318 174.600 -0.067 0.000 0.995 521 S CA 0.384 58.566 58.200 -0.031 0.000 0.934 521 S CB -0.691 62.493 63.200 -0.026 0.000 0.771 521 S HN 0.140 nan 8.310 nan 0.000 0.522 522 K N 0.318 120.658 120.400 -0.101 0.000 2.459 522 K HA 0.123 4.442 4.320 -0.000 0.000 0.193 522 K C -0.485 175.806 176.600 -0.516 0.000 1.030 522 K CA 0.447 56.559 56.287 -0.293 0.000 1.026 522 K CB 0.046 32.324 32.500 -0.370 0.000 0.809 522 K HN 0.596 nan 8.250 nan 0.000 0.504 523 H N -1.048 117.975 119.070 -0.078 0.000 2.679 523 H HA 0.119 4.675 4.556 -0.000 0.000 0.360 523 H C -0.374 174.897 175.328 -0.095 0.000 1.105 523 H CA -0.757 55.238 56.048 -0.088 0.000 1.196 523 H CB 1.656 31.349 29.762 -0.116 0.000 1.636 523 H HN -0.034 nan 8.280 nan 0.000 0.531 524 S N 1.069 116.790 115.700 0.034 0.000 2.593 524 S HA 0.027 4.497 4.470 -0.000 0.000 0.269 524 S C 1.467 176.060 174.600 -0.011 0.000 1.334 524 S CA -0.432 57.767 58.200 -0.001 0.000 1.015 524 S CB 1.265 64.463 63.200 -0.003 0.000 0.912 524 S HN 0.473 nan 8.310 nan 0.000 0.541 525 V N 3.120 123.022 119.914 -0.019 0.000 2.392 525 V HA -0.055 4.064 4.120 -0.000 0.000 0.249 525 V C 2.402 178.495 176.094 -0.002 0.000 1.059 525 V CA 2.694 64.982 62.300 -0.019 0.000 1.051 525 V CB -1.492 30.331 31.823 -0.001 0.000 0.658 525 V HN 1.093 nan 8.190 nan 0.000 0.455 526 G N -1.204 107.599 108.800 0.004 0.000 2.418 526 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.217 526 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.217 526 G C 1.398 176.316 174.900 0.031 0.000 1.158 526 G CA 0.917 46.025 45.100 0.013 0.000 0.771 526 G HN 0.604 nan 8.290 nan 0.000 0.545 527 E N -0.049 120.169 120.200 0.029 0.000 2.106 527 E HA -0.014 4.336 4.350 -0.000 0.000 0.192 527 E C 2.567 179.184 176.600 0.028 0.000 0.984 527 E CA 0.436 56.869 56.400 0.056 0.000 0.806 527 E CB -0.157 29.596 29.700 0.090 0.000 0.750 527 E HN 0.381 nan 8.360 nan 0.000 0.458 528 L N 0.735 121.940 121.223 -0.030 0.000 2.056 528 L HA -0.233 4.107 4.340 -0.000 0.000 0.207 528 L C 2.549 179.442 176.870 0.038 0.000 1.078 528 L CA 1.264 56.060 54.840 -0.073 0.000 0.749 528 L CB -0.373 41.539 42.059 -0.245 0.000 0.901 528 L HN 0.154 nan 8.230 nan 0.000 0.433 529 Q N -1.011 118.814 119.800 0.042 0.000 2.096 529 Q HA -0.288 4.051 4.340 -0.000 0.000 0.204 529 Q C 2.146 178.164 176.000 0.030 0.000 0.982 529 Q CA 1.976 57.805 55.803 0.044 0.000 0.850 529 Q CB -0.285 28.473 28.738 0.034 0.000 0.901 529 Q HN 0.482 nan 8.270 nan 0.000 0.422 530 H N 0.362 119.405 119.070 -0.044 0.000 2.319 530 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 530 H C 1.901 177.164 175.328 -0.109 0.000 1.092 530 H CA 1.923 57.928 56.048 -0.073 0.000 1.302 530 H CB -0.082 29.636 29.762 -0.074 0.000 1.373 530 H HN 0.136 nan 8.280 nan 0.000 0.497 531 M N -0.684 118.800 119.600 -0.193 0.000 2.106 531 M HA -0.252 4.227 4.480 -0.000 0.000 0.259 531 M C 2.406 178.579 176.300 -0.211 0.000 1.068 531 M CA 2.037 57.186 55.300 -0.252 0.000 1.100 531 M CB -0.224 32.308 32.600 -0.113 0.000 1.351 531 M HN 0.395 nan 8.290 nan 0.000 0.404 532 M N -0.646 118.897 119.600 -0.096 0.000 2.132 532 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 532 M C 2.478 178.710 176.300 -0.114 0.000 1.065 532 M CA 1.603 56.856 55.300 -0.079 0.000 1.122 532 M CB -0.579 32.006 32.600 -0.024 0.000 1.365 532 M HN 0.370 nan 8.290 nan 0.000 0.411 533 A N 0.349 123.084 122.820 -0.141 0.000 1.917 533 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 533 A C 2.047 179.532 177.584 -0.166 0.000 1.182 533 A CA 1.719 53.677 52.037 -0.132 0.000 0.633 533 A CB -0.593 18.340 19.000 -0.112 0.000 0.819 533 A HN 0.430 nan 8.150 nan 0.000 0.448 534 E N -0.576 119.411 120.200 -0.355 0.000 2.072 534 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 534 E C 2.250 178.825 176.600 -0.041 0.000 0.985 534 E CA 1.179 57.326 56.400 -0.422 0.000 0.801 534 E CB -0.713 28.349 29.700 -1.063 0.000 0.750 534 E HN 0.650 nan 8.360 nan 0.000 0.452 535 C N 0.614 119.896 119.300 -0.031 0.000 2.398 535 C HA -0.145 4.315 4.460 -0.000 0.000 0.276 535 C C 3.149 178.255 174.990 0.194 0.000 1.222 535 C CA 1.435 60.550 59.018 0.162 0.000 1.746 535 C CB -0.976 26.784 27.740 0.034 0.000 2.039 535 C HN 0.451 nan 8.230 nan 0.000 0.470 536 S N -0.068 115.682 115.700 0.082 0.000 2.368 536 S HA -0.204 4.266 4.470 -0.000 0.000 0.224 536 S C 1.992 176.677 174.600 0.141 0.000 1.029 536 S CA 1.950 60.202 58.200 0.086 0.000 0.988 536 S CB -0.353 62.855 63.200 0.014 0.000 0.838 536 S HN 0.680 nan 8.310 nan 0.000 0.462 537 K N -0.747 119.734 120.400 0.136 0.000 2.009 537 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 537 K C 2.070 178.796 176.600 0.210 0.000 1.049 537 K CA 1.826 58.205 56.287 0.152 0.000 0.929 537 K CB -0.528 32.062 32.500 0.150 0.000 0.714 537 K HN 0.503 nan 8.250 nan 0.000 0.440 538 Y N 0.592 121.013 120.300 0.202 0.000 2.181 538 Y HA -0.258 4.292 4.550 -0.000 0.000 0.288 538 Y C 2.320 178.283 175.900 0.104 0.000 1.146 538 Y CA 2.289 60.483 58.100 0.157 0.000 1.164 538 Y CB -0.428 38.144 38.460 0.186 0.000 0.982 538 Y HN 0.335 nan 8.280 nan 0.000 0.515 539 H N -0.798 118.348 119.070 0.127 0.000 2.353 539 H HA -0.068 4.488 4.556 -0.000 0.000 0.300 539 H C 2.404 177.704 175.328 -0.047 0.000 1.090 539 H CA 1.775 57.835 56.048 0.021 0.000 1.327 539 H CB -0.711 29.085 29.762 0.056 0.000 1.383 539 H HN 0.415 nan 8.280 nan 0.000 0.508 540 G N -0.355 108.458 108.800 0.021 0.000 2.440 540 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.218 540 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.218 540 G C 1.711 176.543 174.900 -0.112 0.000 1.154 540 G CA 1.041 46.119 45.100 -0.036 0.000 0.767 540 G HN 0.401 nan 8.290 nan 0.000 0.552 541 Q N 0.252 119.972 119.800 -0.132 0.000 2.050 541 Q HA 0.047 4.387 4.340 -0.000 0.000 0.202 541 Q C 2.584 178.429 176.000 -0.259 0.000 0.980 541 Q CA 1.133 56.826 55.803 -0.183 0.000 0.840 541 Q CB -0.532 28.082 28.738 -0.206 0.000 0.898 541 Q HN 0.507 nan 8.270 nan 0.000 0.424 542 L N -0.407 120.585 121.223 -0.385 0.000 2.042 542 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 542 L C 2.288 178.983 176.870 -0.291 0.000 1.076 542 L CA 1.762 56.390 54.840 -0.354 0.000 0.749 542 L CB -0.862 40.963 42.059 -0.391 0.000 0.893 542 L HN 0.302 nan 8.230 nan 0.000 0.432 543 T N -0.697 113.661 114.554 -0.327 0.000 2.708 543 T HA -0.232 4.118 4.350 -0.000 0.000 0.266 543 T C 1.931 176.522 174.700 -0.181 0.000 1.037 543 T CA 1.448 63.388 62.100 -0.265 0.000 1.146 543 T CB -0.114 68.602 68.868 -0.253 0.000 0.865 543 T HN 0.258 nan 8.240 nan 0.000 0.435 544 K N 1.028 121.338 120.400 -0.149 0.000 2.057 544 K HA -0.165 4.154 4.320 -0.000 0.000 0.207 544 K C 2.182 178.727 176.600 -0.091 0.000 1.049 544 K CA 1.564 57.788 56.287 -0.105 0.000 0.931 544 K CB -0.067 32.388 32.500 -0.075 0.000 0.714 544 K HN 0.420 nan 8.250 nan 0.000 0.440 545 E N -0.014 120.123 120.200 -0.105 0.000 2.051 545 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 545 E C 2.009 178.556 176.600 -0.089 0.000 0.991 545 E CA 1.100 57.451 56.400 -0.082 0.000 0.799 545 E CB -0.134 29.513 29.700 -0.088 0.000 0.748 545 E HN 0.434 nan 8.360 nan 0.000 0.449 546 A N 1.515 124.257 122.820 -0.131 0.000 1.902 546 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 546 A C 2.405 179.919 177.584 -0.116 0.000 1.181 546 A CA 1.646 53.593 52.037 -0.150 0.000 0.623 546 A CB -0.678 18.201 19.000 -0.202 0.000 0.818 546 A HN 0.291 nan 8.150 nan 0.000 0.443 547 A N -1.309 121.449 122.820 -0.104 0.000 2.019 547 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 547 A C 1.855 179.482 177.584 0.072 0.000 1.164 547 A CA 1.706 53.703 52.037 -0.067 0.000 0.644 547 A CB -0.371 18.550 19.000 -0.132 0.000 0.805 547 A HN 0.408 nan 8.150 nan 0.000 0.449 548 M N -1.051 118.587 119.600 0.063 0.000 2.505 548 M HA 0.167 4.647 4.480 -0.000 0.000 0.230 548 M C 1.349 177.634 176.300 -0.026 0.000 1.153 548 M CA 0.667 56.069 55.300 0.168 0.000 0.997 548 M CB -0.799 31.861 32.600 0.100 0.000 1.606 548 M HN 0.718 nan 8.290 nan 0.000 0.481 549 G N 0.894 109.643 108.800 -0.086 0.000 2.143 549 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.248 549 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.248 549 G C 0.467 175.298 174.900 -0.114 0.000 0.991 549 G CA 0.040 45.028 45.100 -0.186 0.000 0.689 549 G HN 0.493 nan 8.290 nan 0.000 0.522 550 Q N 0.361 120.115 119.800 -0.077 0.000 2.211 550 Q HA 0.346 4.686 4.340 -0.000 0.000 0.231 550 Q C 1.390 177.380 176.000 -0.017 0.000 0.865 550 Q CA 0.466 56.248 55.803 -0.035 0.000 0.997 550 Q CB 0.585 29.309 28.738 -0.024 0.000 1.101 550 Q HN 0.616 nan 8.270 nan 0.000 0.468 551 G N 0.095 108.859 108.800 -0.061 0.000 2.621 551 G HA2 0.225 4.184 3.960 -0.000 0.000 0.271 551 G HA3 0.225 4.184 3.960 -0.000 0.000 0.271 551 G C 0.291 175.214 174.900 0.038 0.000 1.236 551 G CA -0.401 44.644 45.100 -0.092 0.000 0.958 551 G HN 0.341 nan 8.290 nan 0.000 0.512 552 F N -2.630 117.354 119.950 0.056 0.000 2.717 552 F HA 0.339 4.865 4.527 -0.000 0.000 0.297 552 F C 1.480 177.363 175.800 0.138 0.000 1.113 552 F CA 0.110 58.181 58.000 0.117 0.000 1.319 552 F CB 0.172 39.254 39.000 0.136 0.000 1.097 552 F HN 0.302 nan 8.300 nan 0.000 0.595 553 D N 1.399 121.520 120.400 -0.465 0.000 2.084 553 D HA -0.103 4.537 4.640 -0.000 0.000 0.196 553 D C 2.019 178.372 176.300 0.088 0.000 0.985 553 D CA 1.040 54.915 54.000 -0.208 0.000 0.826 553 D CB 0.000 40.556 40.800 -0.407 0.000 0.978 553 D HN 0.175 nan 8.370 nan 0.000 0.456 554 R N 0.297 120.794 120.500 -0.006 0.000 2.096 554 R HA -0.094 4.245 4.340 -0.000 0.000 0.235 554 R C 2.182 178.715 176.300 0.389 0.000 1.127 554 R CA 0.779 56.913 56.100 0.057 0.000 0.968 554 R CB -1.298 28.887 30.300 -0.192 0.000 0.861 554 R HN 0.560 nan 8.270 nan 0.000 0.440 555 H N 0.599 119.843 119.070 0.291 0.000 2.299 555 H HA 0.016 4.572 4.556 -0.000 0.000 0.302 555 H C 2.105 177.627 175.328 0.324 0.000 1.078 555 H CA 1.264 57.505 56.048 0.321 0.000 1.323 555 H CB 0.124 29.996 29.762 0.184 0.000 1.381 555 H HN 0.039 nan 8.280 nan 0.000 0.498 556 L N -0.040 121.337 121.223 0.256 0.000 2.079 556 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 556 L C 2.515 179.585 176.870 0.333 0.000 1.081 556 L CA 1.344 56.332 54.840 0.246 0.000 0.752 556 L CB -0.672 41.537 42.059 0.250 0.000 0.896 556 L HN 0.381 nan 8.230 nan 0.000 0.433 557 Y N 0.728 121.190 120.300 0.269 0.000 2.128 557 Y HA -0.321 4.229 4.550 -0.000 0.000 0.284 557 Y C 2.550 178.571 175.900 0.201 0.000 1.154 557 Y CA 1.680 59.913 58.100 0.223 0.000 1.149 557 Y CB -0.188 38.415 38.460 0.239 0.000 0.976 557 Y HN 0.119 nan 8.280 nan 0.000 0.505 558 A N -0.246 122.825 122.820 0.418 0.000 1.969 558 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 558 A C 2.231 179.993 177.584 0.297 0.000 1.169 558 A CA 1.566 53.834 52.037 0.386 0.000 0.635 558 A CB -0.984 18.368 19.000 0.586 0.000 0.810 558 A HN 0.550 nan 8.150 nan 0.000 0.445 559 L N -1.133 120.253 121.223 0.273 0.000 2.056 559 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 559 L C 2.775 179.707 176.870 0.102 0.000 1.078 559 L CA 1.660 56.651 54.840 0.252 0.000 0.749 559 L CB -0.457 41.822 42.059 0.368 0.000 0.901 559 L HN 0.471 nan 8.230 nan 0.000 0.433 560 R N -0.510 119.879 120.500 -0.184 0.000 2.075 560 R HA -0.242 4.098 4.340 -0.000 0.000 0.232 560 R C 2.488 178.618 176.300 -0.285 0.000 1.126 560 R CA 1.663 57.401 56.100 -0.603 0.000 0.963 560 R CB -0.496 29.005 30.300 -1.333 0.000 0.858 560 R HN 0.253 nan 8.270 nan 0.000 0.435 561 Y N 0.796 120.908 120.300 -0.314 0.000 2.165 561 Y HA -0.258 4.291 4.550 -0.000 0.000 0.286 561 Y C 1.960 177.820 175.900 -0.067 0.000 1.155 561 Y CA 1.683 59.669 58.100 -0.190 0.000 1.164 561 Y CB -0.217 38.174 38.460 -0.115 0.000 0.978 561 Y HN 0.170 nan 8.280 nan 0.000 0.513 562 L N 0.495 121.816 121.223 0.162 0.000 2.046 562 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 562 L C 2.486 179.342 176.870 -0.024 0.000 1.077 562 L CA 2.049 56.959 54.840 0.117 0.000 0.747 562 L CB -1.486 40.692 42.059 0.199 0.000 0.896 562 L HN 0.284 nan 8.230 nan 0.000 0.432 563 A N -1.642 121.157 122.820 -0.035 0.000 1.883 563 A HA -0.242 4.077 4.320 -0.000 0.000 0.217 563 A C 2.288 179.807 177.584 -0.109 0.000 1.186 563 A CA 2.509 54.509 52.037 -0.061 0.000 0.624 563 A CB -1.235 17.752 19.000 -0.022 0.000 0.822 563 A HN 0.499 nan 8.150 nan 0.000 0.444 564 T N 0.059 114.514 114.554 -0.165 0.000 2.737 564 T HA 0.030 4.380 4.350 -0.000 0.000 0.265 564 T C 2.218 176.790 174.700 -0.214 0.000 1.038 564 T CA 1.550 63.531 62.100 -0.197 0.000 1.144 564 T CB -0.439 68.276 68.868 -0.256 0.000 0.866 564 T HN 0.601 nan 8.240 nan 0.000 0.434 565 A N 1.623 124.272 122.820 -0.284 0.000 1.972 565 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 565 A C 2.197 179.713 177.584 -0.114 0.000 1.169 565 A CA 1.021 52.917 52.037 -0.235 0.000 0.635 565 A CB -0.250 18.597 19.000 -0.255 0.000 0.810 565 A HN 0.177 nan 8.150 nan 0.000 0.446 566 R N -0.995 119.444 120.500 -0.102 0.000 2.313 566 R HA 0.112 4.452 4.340 -0.000 0.000 0.199 566 R C 1.171 177.424 176.300 -0.078 0.000 0.958 566 R CA 0.643 56.691 56.100 -0.087 0.000 1.047 566 R CB -0.823 29.398 30.300 -0.133 0.000 0.955 566 R HN 0.859 nan 8.270 nan 0.000 0.481 567 G N 1.103 109.854 108.800 -0.082 0.000 2.149 567 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.235 567 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.235 567 G C -0.010 174.856 174.900 -0.058 0.000 1.018 567 G CA -0.055 45.006 45.100 -0.065 0.000 0.728 567 G HN 0.201 nan 8.290 nan 0.000 0.508 568 L N -0.511 120.674 121.223 -0.063 0.000 2.352 568 L HA 0.491 4.830 4.340 -0.000 0.000 0.269 568 L C 0.559 177.405 176.870 -0.041 0.000 1.034 568 L CA -1.354 53.457 54.840 -0.048 0.000 0.806 568 L CB 0.786 42.816 42.059 -0.048 0.000 1.244 568 L HN -0.030 nan 8.230 nan 0.000 0.447 569 N N 1.019 119.704 118.700 -0.026 0.000 2.479 569 N HA 0.144 4.884 4.740 -0.000 0.000 0.257 569 N C -0.408 175.101 175.510 -0.002 0.000 1.232 569 N CA -0.392 52.648 53.050 -0.016 0.000 0.920 569 N CB 0.413 38.895 38.487 -0.008 0.000 1.105 569 N HN 0.300 nan 8.380 nan 0.000 0.444 570 L N 3.961 125.183 121.223 -0.002 0.000 2.628 570 L HA 0.114 4.454 4.340 -0.000 0.000 0.274 570 L C -1.897 175.022 176.870 0.082 0.000 1.209 570 L CA -0.811 54.045 54.840 0.027 0.000 0.930 570 L CB -0.352 41.713 42.059 0.011 0.000 1.183 570 L HN 0.548 nan 8.230 nan 0.000 0.492 571 P HA -0.001 nan 4.420 nan 0.000 0.266 571 P C 0.283 177.614 177.300 0.051 0.000 1.193 571 P CA 0.035 63.229 63.100 0.157 0.000 0.770 571 P CB 0.451 32.343 31.700 0.319 0.000 0.836 572 E N 0.782 120.982 120.200 -0.001 0.000 2.204 572 E HA -0.181 4.168 4.350 -0.000 0.000 0.195 572 E C 1.644 178.147 176.600 -0.161 0.000 0.990 572 E CA 0.573 56.942 56.400 -0.051 0.000 0.821 572 E CB -0.331 29.350 29.700 -0.031 0.000 0.750 572 E HN 0.307 nan 8.360 nan 0.000 0.477 573 L N 0.115 121.135 121.223 -0.339 0.000 2.079 573 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 573 L C 1.658 178.118 176.870 -0.684 0.000 1.081 573 L CA 1.681 56.137 54.840 -0.641 0.000 0.752 573 L CB -0.242 41.039 42.059 -1.296 0.000 0.896 573 L HN 0.119 nan 8.230 nan 0.000 0.433 574 Y N -1.355 118.695 120.300 -0.418 0.000 2.544 574 Y HA 0.052 4.602 4.550 -0.000 0.000 0.286 574 Y C 1.971 177.768 175.900 -0.173 0.000 1.141 574 Y CA 0.410 58.197 58.100 -0.523 0.000 1.299 574 Y CB -0.325 37.808 38.460 -0.546 0.000 1.030 574 Y HN 0.138 nan 8.280 nan 0.000 0.543 575 L N -0.757 120.467 121.223 0.002 0.000 2.529 575 L HA 0.035 4.375 4.340 -0.000 0.000 0.223 575 L C 0.431 177.329 176.870 0.047 0.000 1.113 575 L CA -0.000 54.864 54.840 0.040 0.000 0.861 575 L CB -0.071 41.998 42.059 0.017 0.000 1.012 575 L HN -0.014 nan 8.230 nan 0.000 0.461 576 D N 1.309 121.727 120.400 0.031 0.000 2.472 576 D HA -0.020 4.620 4.640 -0.000 0.000 0.248 576 D C -1.565 174.799 176.300 0.107 0.000 1.174 576 D CA -1.475 52.554 54.000 0.049 0.000 0.883 576 D CB 1.398 42.218 40.800 0.034 0.000 1.149 576 D HN -0.096 nan 8.370 nan 0.000 0.488 577 P HA -0.131 nan 4.420 nan 0.000 0.219 577 P C 0.867 178.211 177.300 0.073 0.000 1.146 577 P CA 1.505 64.642 63.100 0.062 0.000 0.808 577 P CB 0.140 31.855 31.700 0.024 0.000 0.779 578 A N -1.573 121.291 122.820 0.073 0.000 1.972 578 A HA -0.227 4.092 4.320 -0.000 0.000 0.219 578 A C 2.219 179.881 177.584 0.131 0.000 1.169 578 A CA 1.309 53.383 52.037 0.061 0.000 0.635 578 A CB -1.776 17.232 19.000 0.012 0.000 0.810 578 A HN 0.176 nan 8.150 nan 0.000 0.446 579 Y N 0.194 120.567 120.300 0.122 0.000 2.163 579 Y HA -0.218 4.331 4.550 -0.000 0.000 0.288 579 Y C 2.524 178.534 175.900 0.184 0.000 1.136 579 Y CA 2.298 60.526 58.100 0.213 0.000 1.147 579 Y CB -0.297 38.258 38.460 0.159 0.000 0.987 579 Y HN 0.305 nan 8.280 nan 0.000 0.509 580 Q N 0.468 120.381 119.800 0.188 0.000 2.061 580 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 580 Q C 2.390 178.413 176.000 0.037 0.000 0.984 580 Q CA 2.227 58.092 55.803 0.103 0.000 0.846 580 Q CB -0.580 28.230 28.738 0.120 0.000 0.902 580 Q HN 0.695 nan 8.270 nan 0.000 0.421 581 Q N -0.670 119.146 119.800 0.026 0.000 2.124 581 Q HA -0.200 4.139 4.340 -0.000 0.000 0.202 581 Q C 1.883 177.903 176.000 0.033 0.000 0.977 581 Q CA 1.658 57.469 55.803 0.013 0.000 0.850 581 Q CB -0.113 28.621 28.738 -0.006 0.000 0.901 581 Q HN 0.376 nan 8.270 nan 0.000 0.429 582 M N 0.693 120.295 119.600 0.004 0.000 2.279 582 M HA -0.089 4.390 4.480 -0.000 0.000 0.264 582 M C 0.166 176.480 176.300 0.023 0.000 1.062 582 M CA 1.776 57.091 55.300 0.025 0.000 1.099 582 M CB 0.117 32.751 32.600 0.058 0.000 1.394 582 M HN 0.191 nan 8.290 nan 0.000 0.426 583 N N -1.303 117.375 118.700 -0.037 0.000 2.214 583 N HA 0.046 4.786 4.740 -0.000 0.000 0.214 583 N C -0.416 175.117 175.510 0.038 0.000 1.132 583 N CA -0.017 53.025 53.050 -0.014 0.000 0.856 583 N CB 0.082 38.504 38.487 -0.108 0.000 1.020 583 N HN 0.302 nan 8.380 nan 0.000 0.509 584 H N 1.312 120.357 119.070 -0.041 0.000 2.628 584 H HA 0.255 4.811 4.556 -0.000 0.000 0.250 584 H C -0.786 174.505 175.328 -0.062 0.000 1.442 584 H CA -0.426 55.591 56.048 -0.052 0.000 1.282 584 H CB -0.150 29.582 29.762 -0.050 0.000 1.487 584 H HN 0.096 nan 8.280 nan 0.000 0.544 585 N N 6.514 125.109 118.700 -0.175 0.000 2.605 585 N HA 0.023 4.763 4.740 -0.000 0.000 0.258 585 N C 1.583 176.992 175.510 -0.167 0.000 1.156 585 N CA -0.061 52.926 53.050 -0.106 0.000 1.008 585 N CB 0.818 39.271 38.487 -0.057 0.000 1.354 585 N HN 0.648 nan 8.380 nan 0.000 0.509 586 I N 0.670 121.152 120.570 -0.148 0.000 2.264 586 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 586 I C 0.655 176.651 176.117 -0.201 0.000 1.111 586 I CA 1.229 62.405 61.300 -0.206 0.000 1.382 586 I CB 0.123 37.979 38.000 -0.240 0.000 1.060 586 I HN 0.281 nan 8.210 nan 0.000 0.418 587 L N 0.589 121.715 121.223 -0.161 0.000 2.301 587 L HA 0.294 4.634 4.340 -0.000 0.000 0.278 587 L C -0.068 176.810 176.870 0.012 0.000 1.022 587 L CA -0.169 54.623 54.840 -0.080 0.000 0.854 587 L CB 1.257 43.265 42.059 -0.084 0.000 1.226 587 L HN -0.050 nan 8.230 nan 0.000 0.429 588 S N 2.266 117.990 115.700 0.039 0.000 2.433 588 S HA 0.708 5.177 4.470 -0.000 0.000 0.310 588 S C -0.191 174.581 174.600 0.288 0.000 1.097 588 S CA -0.417 57.850 58.200 0.112 0.000 1.103 588 S CB 0.976 64.206 63.200 0.050 0.000 0.992 588 S HN 0.654 nan 8.310 nan 0.000 0.469 589 T N 1.178 115.934 114.554 0.338 0.000 2.906 589 T HA 0.799 5.149 4.350 -0.000 0.000 0.295 589 T C -0.623 174.343 174.700 0.443 0.000 1.061 589 T CA -0.727 61.642 62.100 0.449 0.000 1.000 589 T CB 1.711 70.809 68.868 0.384 0.000 1.103 589 T HN 0.567 nan 8.240 nan 0.000 0.486 590 S N 0.441 116.422 115.700 0.469 0.000 2.537 590 S HA 0.690 5.160 4.470 -0.000 0.000 0.271 590 S C -1.343 173.181 174.600 -0.128 0.000 1.148 590 S CA -0.504 57.797 58.200 0.169 0.000 0.868 590 S CB 1.975 65.181 63.200 0.011 0.000 1.115 590 S HN 1.179 nan 8.310 nan 0.000 0.461 591 T N 3.336 117.679 114.554 -0.351 0.000 2.909 591 T HA 0.763 5.113 4.350 -0.000 0.000 0.299 591 T C -1.642 172.853 174.700 -0.342 0.000 1.073 591 T CA -0.458 61.272 62.100 -0.617 0.000 0.999 591 T CB 0.763 68.972 68.868 -1.098 0.000 1.098 591 T HN 0.574 nan 8.240 nan 0.000 0.477 592 L N 3.578 124.609 121.223 -0.320 0.000 2.371 592 L HA 0.643 4.983 4.340 -0.000 0.000 0.262 592 L C -0.480 176.239 176.870 -0.252 0.000 1.006 592 L CA -1.169 53.521 54.840 -0.250 0.000 0.818 592 L CB 2.335 44.247 42.059 -0.246 0.000 1.354 592 L HN 0.543 nan 8.230 nan 0.000 0.415 593 N N 1.551 120.134 118.700 -0.196 0.000 2.483 593 N HA 0.475 5.215 4.740 -0.000 0.000 0.267 593 N C -1.366 174.081 175.510 -0.107 0.000 0.998 593 N CA -0.193 52.747 53.050 -0.183 0.000 0.918 593 N CB 2.118 40.515 38.487 -0.149 0.000 1.215 593 N HN 0.516 nan 8.380 nan 0.000 0.500 594 S N 1.866 117.515 115.700 -0.085 0.000 2.548 594 S HA 0.396 4.866 4.470 -0.000 0.000 0.278 594 S C -2.309 172.308 174.600 0.028 0.000 1.150 594 S CA -0.889 57.304 58.200 -0.012 0.000 0.907 594 S CB 1.466 64.659 63.200 -0.012 0.000 1.108 594 S HN 0.253 nan 8.310 nan 0.000 0.459 595 P HA 0.185 nan 4.420 nan 0.000 0.237 595 P C 0.862 178.090 177.300 -0.119 0.000 1.178 595 P CA 0.464 63.593 63.100 0.049 0.000 0.766 595 P CB 0.006 31.763 31.700 0.096 0.000 0.876 596 A N -0.248 122.454 122.820 -0.197 0.000 2.132 596 A HA 0.154 4.473 4.320 -0.000 0.000 0.213 596 A C 1.050 178.570 177.584 -0.107 0.000 1.154 596 A CA 0.301 51.972 52.037 -0.610 0.000 0.753 596 A CB -0.303 18.532 19.000 -0.275 0.000 0.826 596 A HN 0.074 nan 8.150 nan 0.000 0.469 597 V N 1.680 121.626 119.914 0.053 0.000 2.406 597 V HA 0.206 4.326 4.120 -0.000 0.000 0.272 597 V C 1.432 177.590 176.094 0.106 0.000 1.043 597 V CA 0.446 62.790 62.300 0.072 0.000 0.915 597 V CB 1.120 32.869 31.823 -0.122 0.000 0.988 597 V HN 0.589 nan 8.190 nan 0.000 0.466 598 S N 5.834 121.625 115.700 0.151 0.000 2.404 598 S HA 0.279 4.749 4.470 -0.000 0.000 0.223 598 S C 0.416 175.127 174.600 0.186 0.000 1.040 598 S CA 0.545 58.853 58.200 0.180 0.000 0.957 598 S CB -0.130 63.187 63.200 0.196 0.000 0.826 598 S HN 0.774 nan 8.310 nan 0.000 0.491 599 L N -3.990 117.322 121.223 0.148 0.000 2.999 599 L HA 0.884 5.224 4.340 -0.000 0.000 0.274 599 L C -0.585 176.270 176.870 -0.025 0.000 1.044 599 L CA -0.934 53.967 54.840 0.102 0.000 0.943 599 L CB 1.103 43.266 42.059 0.173 0.000 1.522 599 L HN 0.229 nan 8.230 nan 0.000 0.400 600 G N -1.728 106.927 108.800 -0.241 0.000 2.687 600 G HA2 0.843 4.802 3.960 -0.000 0.000 0.291 600 G HA3 0.843 4.802 3.960 -0.000 0.000 0.291 600 G C -1.165 173.184 174.900 -0.918 0.000 1.420 600 G CA -0.440 44.191 45.100 -0.782 0.000 0.796 600 G HN 1.304 nan 8.290 nan 0.000 0.485 601 G N -1.626 106.458 108.800 -1.194 0.000 2.489 601 G HA2 0.752 4.712 3.960 -0.000 0.000 0.291 601 G HA3 0.752 4.712 3.960 -0.000 0.000 0.291 601 G C -1.443 173.301 174.900 -0.261 0.000 1.487 601 G CA -0.144 44.570 45.100 -0.642 0.000 0.795 601 G HN 1.683 nan 8.290 nan 0.000 0.513 602 F N -0.990 118.844 119.950 -0.193 0.000 2.678 602 F HA 0.873 5.400 4.527 0.000 0.000 0.308 602 F C 0.110 175.836 175.800 -0.124 0.000 1.118 602 F CA -1.221 56.698 58.000 -0.134 0.000 0.959 602 F CB 0.998 39.901 39.000 -0.162 0.000 1.305 602 F HN 0.963 nan 8.300 nan 0.000 0.443 603 A N 1.667 124.502 122.820 0.026 0.000 2.346 603 A HA 0.743 5.062 4.320 -0.000 0.000 0.252 603 A C -2.633 174.901 177.584 -0.083 0.000 1.089 603 A CA -1.575 50.379 52.037 -0.139 0.000 0.797 603 A CB -0.476 18.454 19.000 -0.116 0.000 1.047 603 A HN 0.598 nan 8.150 nan 0.000 0.494 604 P HA 0.162 nan 4.420 nan 0.000 0.270 604 P C 0.812 178.091 177.300 -0.035 0.000 1.223 604 P CA 0.028 63.058 63.100 -0.118 0.000 0.785 604 P CB 0.446 32.029 31.700 -0.195 0.000 0.923 605 V N -0.366 119.485 119.914 -0.105 0.000 3.608 605 V HA 0.146 4.266 4.120 -0.000 0.000 0.269 605 V C 0.524 176.477 176.094 -0.235 0.000 1.245 605 V CA 0.438 62.607 62.300 -0.218 0.000 1.138 605 V CB -0.644 30.990 31.823 -0.316 0.000 0.841 605 V HN 0.355 nan 8.190 nan 0.000 0.451 606 V N -5.788 114.008 119.914 -0.197 0.000 3.078 606 V HA 0.642 4.761 4.120 -0.000 0.000 0.311 606 V C -2.163 173.878 176.094 -0.087 0.000 1.138 606 V CA -1.831 60.314 62.300 -0.260 0.000 1.007 606 V CB 1.244 32.667 31.823 -0.668 0.000 1.045 606 V HN -0.028 nan 8.190 nan 0.000 0.432 607 P HA -0.099 nan 4.420 nan 0.000 0.216 607 P C 0.423 177.726 177.300 0.006 0.000 1.150 607 P CA 1.866 64.900 63.100 -0.111 0.000 0.837 607 P CB 0.007 31.621 31.700 -0.143 0.000 0.786 608 D N -1.155 119.226 120.400 -0.032 0.000 2.722 608 D HA 0.185 4.824 4.640 -0.000 0.000 0.239 608 D C 0.582 176.754 176.300 -0.214 0.000 1.249 608 D CA -0.389 53.553 54.000 -0.095 0.000 0.830 608 D CB -0.405 40.360 40.800 -0.058 0.000 1.025 608 D HN -0.019 nan 8.370 nan 0.000 0.486 609 G N -0.449 108.219 108.800 -0.220 0.000 2.537 609 G HA2 0.548 4.507 3.960 -0.000 0.000 0.323 609 G HA3 0.548 4.507 3.960 -0.000 0.000 0.323 609 G C -1.225 173.391 174.900 -0.473 0.000 1.207 609 G CA -0.736 44.172 45.100 -0.320 0.000 0.976 609 G HN 0.047 nan 8.290 nan 0.000 0.487 610 F N -0.353 119.480 119.950 -0.195 0.000 2.469 610 F HA 0.586 5.113 4.527 -0.000 0.000 0.332 610 F C 0.802 176.435 175.800 -0.278 0.000 1.103 610 F CA -1.119 56.710 58.000 -0.285 0.000 0.979 610 F CB 2.365 41.100 39.000 -0.442 0.000 1.137 610 F HN 0.521 nan 8.300 nan 0.000 0.463 611 G N 4.224 112.931 108.800 -0.154 0.000 2.428 611 G HA2 0.569 4.529 3.960 -0.000 0.000 0.320 611 G HA3 0.569 4.529 3.960 -0.000 0.000 0.320 611 G C -0.710 173.743 174.900 -0.744 0.000 1.098 611 G CA -0.381 44.447 45.100 -0.453 0.000 0.984 611 G HN 0.581 nan 8.290 nan 0.000 0.444 612 I N 2.715 122.962 120.570 -0.538 0.000 2.330 612 I HA 0.380 4.550 4.170 -0.000 0.000 0.286 612 I C 0.559 176.561 176.117 -0.191 0.000 1.025 612 I CA -0.575 60.486 61.300 -0.398 0.000 1.197 612 I CB 1.626 39.349 38.000 -0.462 0.000 1.358 612 I HN 0.464 nan 8.210 nan 0.000 0.467 613 A N 7.631 130.286 122.820 -0.275 0.000 2.274 613 A HA 0.722 5.042 4.320 -0.000 0.000 0.309 613 A C -0.889 176.755 177.584 0.100 0.000 1.226 613 A CA -0.245 51.775 52.037 -0.029 0.000 0.853 613 A CB 0.323 19.212 19.000 -0.185 0.000 1.146 613 A HN 0.719 nan 8.150 nan 0.000 0.518 614 Y N -0.666 119.644 120.300 0.017 0.000 2.615 614 Y HA 0.840 5.390 4.550 -0.001 0.000 0.341 614 Y C -0.426 175.471 175.900 -0.006 0.000 1.089 614 Y CA -1.061 57.072 58.100 0.056 0.000 1.049 614 Y CB 1.394 39.988 38.460 0.223 0.000 1.296 614 Y HN 0.978 nan 8.280 nan 0.000 0.470 615 A N 1.250 124.069 122.820 -0.002 0.000 2.488 615 A HA 0.676 4.996 4.320 -0.000 0.000 0.298 615 A C -2.022 175.435 177.584 -0.213 0.000 1.044 615 A CA -0.811 51.077 52.037 -0.248 0.000 0.693 615 A CB 1.451 20.206 19.000 -0.409 0.000 1.272 615 A HN 0.768 nan 8.150 nan 0.000 0.402 616 V N 3.526 123.310 119.914 -0.216 0.000 2.364 616 V HA 0.352 4.472 4.120 -0.000 0.000 0.272 616 V C 0.026 175.891 176.094 -0.382 0.000 1.036 616 V CA -0.193 61.999 62.300 -0.179 0.000 0.880 616 V CB 0.319 32.133 31.823 -0.015 0.000 0.991 616 V HN 0.968 nan 8.190 nan 0.000 0.460 617 H N 1.919 120.753 119.070 -0.393 0.000 2.530 617 H HA 0.318 4.874 4.556 -0.000 0.000 0.342 617 H C 0.806 176.059 175.328 -0.124 0.000 1.312 617 H CA -0.578 55.256 56.048 -0.358 0.000 1.376 617 H CB 0.762 30.059 29.762 -0.775 0.000 1.692 617 H HN 0.507 nan 8.280 nan 0.000 0.622 618 D N -0.037 120.437 120.400 0.123 0.000 2.158 618 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 618 D C 0.472 176.889 176.300 0.196 0.000 0.995 618 D CA 1.557 55.645 54.000 0.146 0.000 0.846 618 D CB 0.088 40.977 40.800 0.148 0.000 0.941 618 D HN 0.538 nan 8.370 nan 0.000 0.456 619 D N -1.818 118.735 120.400 0.255 0.000 2.474 619 D HA 0.059 4.698 4.640 -0.000 0.000 0.213 619 D C 0.658 177.181 176.300 0.372 0.000 1.120 619 D CA -0.007 54.171 54.000 0.297 0.000 0.836 619 D CB 1.213 42.191 40.800 0.297 0.000 1.019 619 D HN 0.361 nan 8.370 nan 0.000 0.507 620 W N 0.631 122.018 121.300 0.143 0.000 3.005 620 W HA 0.570 5.230 4.660 0.000 0.000 0.343 620 W C -2.257 174.415 176.519 0.255 0.000 1.243 620 W CA -0.970 56.452 57.345 0.129 0.000 1.186 620 W CB 0.313 29.788 29.460 0.025 0.000 1.453 620 W HN -0.401 nan 8.180 nan 0.000 0.575 621 I N 1.869 122.673 120.570 0.389 0.000 2.499 621 I HA 0.619 4.789 4.170 -0.000 0.000 0.288 621 I C 0.323 176.650 176.117 0.351 0.000 1.048 621 I CA -0.746 60.670 61.300 0.194 0.000 1.062 621 I CB 2.103 40.215 38.000 0.186 0.000 1.238 621 I HN 0.595 nan 8.210 nan 0.000 0.426 622 G N 4.326 113.243 108.800 0.195 0.000 2.420 622 G HA2 0.666 4.626 3.960 -0.000 0.000 0.331 622 G HA3 0.666 4.626 3.960 -0.000 0.000 0.331 622 G C -1.258 173.808 174.900 0.277 0.000 1.168 622 G CA -0.373 44.951 45.100 0.373 0.000 0.936 622 G HN 0.659 nan 8.290 nan 0.000 0.479 623 C N 0.785 120.233 119.300 0.246 0.000 2.609 623 C HA 0.618 5.078 4.460 -0.000 0.000 0.313 623 C C -0.283 174.766 174.990 0.098 0.000 1.175 623 C CA -1.178 57.951 59.018 0.185 0.000 1.434 623 C CB 1.582 29.421 27.740 0.166 0.000 2.005 623 C HN 0.758 nan 8.230 nan 0.000 0.471 624 N N 1.296 120.011 118.700 0.025 0.000 2.483 624 N HA 0.662 5.401 4.740 -0.000 0.000 0.267 624 N C -1.353 174.074 175.510 -0.138 0.000 0.998 624 N CA -0.115 52.917 53.050 -0.030 0.000 0.918 624 N CB 1.261 39.736 38.487 -0.021 0.000 1.215 624 N HN 0.464 nan 8.380 nan 0.000 0.500 625 V N 2.426 122.264 119.914 -0.128 0.000 2.448 625 V HA 0.567 4.687 4.120 -0.000 0.000 0.295 625 V C 0.068 176.067 176.094 -0.158 0.000 1.025 625 V CA -0.749 61.438 62.300 -0.189 0.000 0.859 625 V CB 1.392 33.122 31.823 -0.155 0.000 0.988 625 V HN 0.802 nan 8.190 nan 0.000 0.431 626 S N 3.295 118.870 115.700 -0.209 0.000 2.651 626 S HA 0.889 5.359 4.470 -0.000 0.000 0.291 626 S C -0.311 174.248 174.600 -0.069 0.000 1.141 626 S CA -0.605 57.488 58.200 -0.178 0.000 1.027 626 S CB 1.949 64.976 63.200 -0.289 0.000 1.043 626 S HN 0.877 nan 8.310 nan 0.000 0.530 627 S N -0.015 115.607 115.700 -0.129 0.000 2.565 627 S HA 0.631 5.100 4.470 -0.000 0.000 0.269 627 S C -1.789 172.647 174.600 -0.274 0.000 1.153 627 S CA -0.702 57.425 58.200 -0.121 0.000 0.835 627 S CB 0.486 63.787 63.200 0.170 0.000 1.122 627 S HN 0.641 nan 8.310 nan 0.000 0.462 628 Y N 1.153 121.420 120.300 -0.056 0.000 2.453 628 Y HA 0.423 4.973 4.550 -0.000 0.000 0.344 628 Y C 2.261 178.141 175.900 -0.033 0.000 1.323 628 Y CA -0.267 57.802 58.100 -0.051 0.000 1.526 628 Y CB 0.091 38.499 38.460 -0.086 0.000 1.603 628 Y HN 0.688 nan 8.280 nan 0.000 0.563 629 S N -0.102 115.699 115.700 0.167 0.000 2.400 629 S HA -0.176 4.294 4.470 -0.000 0.000 0.232 629 S C 1.951 176.585 174.600 0.057 0.000 1.025 629 S CA 1.448 59.698 58.200 0.083 0.000 0.993 629 S CB -0.832 62.397 63.200 0.048 0.000 0.808 629 S HN 0.938 nan 8.310 nan 0.000 0.478 630 G N 1.202 110.022 108.800 0.034 0.000 2.744 630 G HA2 0.027 3.987 3.960 -0.000 0.000 0.211 630 G HA3 0.027 3.987 3.960 -0.000 0.000 0.211 630 G C 0.586 175.462 174.900 -0.039 0.000 1.143 630 G CA 0.044 45.139 45.100 -0.007 0.000 0.788 630 G HN 0.174 nan 8.290 nan 0.000 0.534 631 R N -0.951 119.523 120.500 -0.043 0.000 2.912 631 R HA 0.380 4.720 4.340 -0.000 0.000 0.262 631 R C -1.544 174.871 176.300 0.191 0.000 1.057 631 R CA -0.980 55.099 56.100 -0.036 0.000 0.981 631 R CB 0.967 30.901 30.300 -0.609 0.000 1.201 631 R HN 0.063 nan 8.270 nan 0.000 0.484 632 N N 0.198 119.150 118.700 0.421 0.000 2.573 632 N HA 0.247 4.987 4.740 -0.000 0.000 0.262 632 N C -0.006 175.763 175.510 0.433 0.000 1.029 632 N CA -0.141 53.115 53.050 0.343 0.000 0.882 632 N CB 1.604 40.224 38.487 0.220 0.000 1.204 632 N HN 0.612 nan 8.380 nan 0.000 0.519 633 A N 3.880 126.912 122.820 0.354 0.000 1.969 633 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 633 A C 2.117 179.720 177.584 0.032 0.000 1.169 633 A CA 0.964 53.098 52.037 0.162 0.000 0.635 633 A CB -0.265 18.801 19.000 0.109 0.000 0.810 633 A HN 0.711 nan 8.150 nan 0.000 0.445 634 R N -0.462 120.052 120.500 0.023 0.000 2.073 634 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 634 R C 2.166 178.368 176.300 -0.164 0.000 1.134 634 R CA 1.849 57.887 56.100 -0.103 0.000 0.952 634 R CB -0.196 30.076 30.300 -0.047 0.000 0.850 634 R HN 0.517 nan 8.270 nan 0.000 0.433 635 E N 0.068 120.277 120.200 0.016 0.000 2.072 635 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 635 E C 1.625 178.234 176.600 0.014 0.000 0.985 635 E CA 1.287 57.725 56.400 0.064 0.000 0.801 635 E CB -0.472 29.258 29.700 0.051 0.000 0.750 635 E HN 0.325 nan 8.360 nan 0.000 0.452 636 F N 0.601 120.462 119.950 -0.147 0.000 2.095 636 F HA -0.158 4.368 4.527 -0.000 0.000 0.298 636 F C 1.812 177.489 175.800 -0.206 0.000 1.104 636 F CA 1.578 59.428 58.000 -0.249 0.000 1.232 636 F CB -0.304 38.304 39.000 -0.653 0.000 0.987 636 F HN 0.067 nan 8.300 nan 0.000 0.475 637 L N -0.817 120.243 121.223 -0.271 0.000 2.141 637 L HA -0.227 4.112 4.340 -0.000 0.000 0.209 637 L C 2.572 179.302 176.870 -0.233 0.000 1.094 637 L CA 0.942 55.599 54.840 -0.304 0.000 0.763 637 L CB -0.936 40.999 42.059 -0.208 0.000 0.908 637 L HN 0.168 nan 8.230 nan 0.000 0.437 638 H N -1.183 117.806 119.070 -0.136 0.000 2.387 638 H HA -0.119 4.437 4.556 -0.001 0.000 0.299 638 H C 2.407 177.646 175.328 -0.148 0.000 1.090 638 H CA 1.435 57.420 56.048 -0.105 0.000 1.332 638 H CB -0.370 29.349 29.762 -0.071 0.000 1.386 638 H HN 0.394 nan 8.280 nan 0.000 0.516 639 C N -0.101 119.143 119.300 -0.094 0.000 2.466 639 C HA -0.049 4.411 4.460 -0.000 0.000 0.278 639 C C 2.987 177.823 174.990 -0.256 0.000 1.288 639 C CA 0.473 59.389 59.018 -0.171 0.000 1.722 639 C CB -0.738 26.886 27.740 -0.195 0.000 2.017 639 C HN 0.285 nan 8.230 nan 0.000 0.488 640 V N 0.924 120.585 119.914 -0.421 0.000 2.287 640 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 640 V C 2.548 178.484 176.094 -0.264 0.000 1.053 640 V CA 2.395 64.465 62.300 -0.382 0.000 1.027 640 V CB -0.918 30.657 31.823 -0.412 0.000 0.646 640 V HN 0.540 nan 8.190 nan 0.000 0.447 641 Q N 0.836 120.540 119.800 -0.160 0.000 2.061 641 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 641 Q C 2.123 178.086 176.000 -0.061 0.000 0.984 641 Q CA 2.364 58.133 55.803 -0.057 0.000 0.846 641 Q CB -0.410 28.368 28.738 0.067 0.000 0.902 641 Q HN 0.503 nan 8.270 nan 0.000 0.421 642 K N -0.329 120.038 120.400 -0.055 0.000 2.057 642 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 642 K C 2.009 178.571 176.600 -0.063 0.000 1.049 642 K CA 1.849 58.117 56.287 -0.032 0.000 0.931 642 K CB -0.986 31.497 32.500 -0.028 0.000 0.714 642 K HN 0.416 nan 8.250 nan 0.000 0.440 643 C N 0.380 119.599 119.300 -0.136 0.000 2.429 643 C HA -0.008 4.452 4.460 -0.000 0.000 0.277 643 C C 2.598 177.442 174.990 -0.243 0.000 1.262 643 C CA 0.604 59.508 59.018 -0.190 0.000 1.733 643 C CB -0.985 26.616 27.740 -0.232 0.000 2.010 643 C HN 0.459 nan 8.230 nan 0.000 0.483 644 L N 0.532 121.543 121.223 -0.355 0.000 2.093 644 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 644 L C 2.801 179.539 176.870 -0.221 0.000 1.085 644 L CA 1.260 55.770 54.840 -0.551 0.000 0.755 644 L CB -0.662 40.536 42.059 -1.435 0.000 0.904 644 L HN 0.359 nan 8.230 nan 0.000 0.435 645 E N 0.241 120.422 120.200 -0.033 0.000 2.058 645 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 645 E C 1.769 178.473 176.600 0.173 0.000 0.997 645 E CA 1.436 57.935 56.400 0.165 0.000 0.801 645 E CB -0.303 29.480 29.700 0.138 0.000 0.746 645 E HN 0.491 nan 8.360 nan 0.000 0.450 646 D N 0.630 121.104 120.400 0.124 0.000 2.117 646 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 646 D C 2.151 178.639 176.300 0.313 0.000 0.987 646 D CA 0.651 54.789 54.000 0.229 0.000 0.829 646 D CB -0.331 40.631 40.800 0.270 0.000 0.961 646 D HN 0.183 nan 8.370 nan 0.000 0.460 647 I N -0.173 120.460 120.570 0.105 0.000 2.179 647 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 647 I C 2.030 178.284 176.117 0.228 0.000 1.088 647 I CA 0.843 62.179 61.300 0.059 0.000 1.357 647 I CB -0.126 37.807 38.000 -0.112 0.000 1.051 647 I HN -0.101 nan 8.210 nan 0.000 0.409 648 F N 0.993 120.997 119.950 0.089 0.000 2.206 648 F HA -0.183 4.344 4.527 0.000 0.000 0.298 648 F C 2.201 178.084 175.800 0.138 0.000 1.090 648 F CA 1.240 59.313 58.000 0.122 0.000 1.323 648 F CB -0.614 38.410 39.000 0.040 0.000 1.028 648 F HN 0.075 nan 8.300 nan 0.000 0.492 649 D N 0.168 120.747 120.400 0.299 0.000 2.103 649 D HA -0.207 4.433 4.640 -0.000 0.000 0.190 649 D C 2.387 178.800 176.300 0.189 0.000 0.997 649 D CA 1.710 55.835 54.000 0.208 0.000 0.833 649 D CB -0.742 40.163 40.800 0.177 0.000 0.961 649 D HN 0.200 nan 8.370 nan 0.000 0.447 650 A N 0.458 123.410 122.820 0.220 0.000 1.908 650 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 650 A C 2.421 180.091 177.584 0.145 0.000 1.181 650 A CA 1.035 53.176 52.037 0.174 0.000 0.627 650 A CB -0.820 18.335 19.000 0.258 0.000 0.818 650 A HN 0.250 nan 8.150 nan 0.000 0.445 651 L N -0.850 120.471 121.223 0.165 0.000 2.201 651 L HA -0.153 4.186 4.340 -0.000 0.000 0.212 651 L C 2.034 179.007 176.870 0.172 0.000 1.105 651 L CA 1.290 56.207 54.840 0.127 0.000 0.775 651 L CB -0.393 41.733 42.059 0.113 0.000 0.913 651 L HN 0.467 nan 8.230 nan 0.000 0.440 652 E N -0.434 119.908 120.200 0.237 0.000 2.489 652 E HA 0.065 4.415 4.350 -0.000 0.000 0.193 652 E C 1.321 177.994 176.600 0.123 0.000 1.057 652 E CA 0.441 56.969 56.400 0.212 0.000 0.866 652 E CB 0.278 30.111 29.700 0.221 0.000 0.916 652 E HN 0.501 nan 8.360 nan 0.000 0.500 653 G N 2.121 110.980 108.800 0.099 0.000 2.162 653 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 653 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 653 G C 0.091 175.025 174.900 0.057 0.000 0.976 653 G CA 0.122 45.260 45.100 0.063 0.000 0.655 653 G HN 0.176 nan 8.290 nan 0.000 0.533 654 K N 0.802 121.246 120.400 0.074 0.000 2.298 654 K HA 0.604 4.924 4.320 -0.000 0.000 0.280 654 K C 0.870 177.500 176.600 0.050 0.000 1.032 654 K CA 0.110 56.434 56.287 0.062 0.000 0.958 654 K CB 1.191 33.737 32.500 0.076 0.000 0.978 654 K HN 0.509 nan 8.250 nan 0.000 0.472 655 A N 3.826 126.664 122.820 0.031 0.000 2.511 655 A HA 0.147 4.467 4.320 -0.000 0.000 0.242 655 A C 0.448 178.047 177.584 0.025 0.000 1.069 655 A CA -0.423 51.623 52.037 0.015 0.000 0.763 655 A CB -0.442 18.562 19.000 0.007 0.000 1.001 655 A HN 0.835 nan 8.150 nan 0.000 0.498 656 I N -0.306 120.273 120.570 0.014 0.000 2.634 656 I HA 0.270 4.440 4.170 -0.000 0.000 0.284 656 I C 0.112 176.252 176.117 0.039 0.000 1.124 656 I CA -0.394 60.932 61.300 0.043 0.000 1.417 656 I CB 0.506 38.539 38.000 0.056 0.000 1.396 656 I HN 0.501 nan 8.210 nan 0.000 0.571 657 K N 5.567 126.000 120.400 0.054 0.000 2.349 657 K HA 0.266 4.586 4.320 -0.000 0.000 0.288 657 K C 0.194 176.817 176.600 0.039 0.000 1.058 657 K CA -0.203 56.108 56.287 0.040 0.000 0.953 657 K CB 0.730 33.255 32.500 0.040 0.000 0.997 657 K HN 0.875 nan 8.250 nan 0.000 0.477 658 T N 0.000 114.569 114.554 0.026 0.000 3.816 658 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 658 T CA 0.000 62.114 62.100 0.023 0.000 1.349 658 T CB 0.000 68.880 68.868 0.020 0.000 0.612 658 T HN 0.000 nan 8.240 nan 0.000 0.658