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 2zaw_1_A DATA FIRST_RESID 10 DATA SEQUENCE NLAPLPPHVP EHLVFDFDMY NPSNLSAGVQ EAWAVLQESN VPDLVWTRCN DATA SEQUENCE GGHWIATRGQ LIREAYEDYR HFSSECPFIP REAGEAYDFI PTSMDPPEQR DATA SEQUENCE QFRALANQVV GMPVVDKLEN RIQELACSLI ESLRPQGQCN FTEDYAEPFP DATA SEQUENCE IRIFMLLAGL PEEDIPHLKY LTDQMTRPDG SMTFAEAKEA LYDYLIPIIE DATA SEQUENCE QRRQKPGTDA ISIVANGQVN GRPITSDEAK RMCGLLLVGG LDTVVNFLSF DATA SEQUENCE SMEFLAKSPE HRQELIERPE RIPAACEELL RRFSLVADGR ILTSDYEFHG DATA SEQUENCE VQLKKGDQIL LPQMLSGLDE RENACPMHVD FSRQKVSHTT FGHGSHLCLG DATA SEQUENCE QHLARREIIV TLKEWLTRIP DFSIAPGAQI QHKSGIVSGV QALPLVWDPA DATA SEQUENCE TTKAV 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.503 175.510 -0.012 0.000 1.280 10 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 10 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 11 L N 1.622 122.840 121.223 -0.009 0.000 2.305 11 L HA 0.653 4.996 4.340 0.005 0.000 0.284 11 L C 0.590 177.467 176.870 0.012 0.000 1.013 11 L CA -0.652 54.184 54.840 -0.008 0.000 0.819 11 L CB 1.534 43.585 42.059 -0.013 0.000 1.227 11 L HN 0.626 nan 8.230 nan 0.000 0.417 12 A N 5.052 127.888 122.820 0.028 0.000 2.407 12 A HA 0.553 4.876 4.320 0.005 0.000 0.248 12 A C -2.254 175.370 177.584 0.066 0.000 1.082 12 A CA -1.103 50.967 52.037 0.054 0.000 0.785 12 A CB -0.367 18.680 19.000 0.080 0.000 1.020 12 A HN 0.466 nan 8.150 nan 0.000 0.489 13 P HA 0.091 nan 4.420 nan 0.000 0.264 13 P C -0.390 176.924 177.300 0.024 0.000 1.183 13 P CA -0.136 62.980 63.100 0.026 0.000 0.763 13 P CB 0.211 31.921 31.700 0.017 0.000 0.807 14 L N 7.112 128.317 121.223 -0.029 0.000 2.477 14 L HA 0.202 4.545 4.340 0.005 0.000 0.272 14 L C -2.017 174.719 176.870 -0.223 0.000 1.157 14 L CA -1.363 53.390 54.840 -0.145 0.000 0.889 14 L CB -0.690 41.266 42.059 -0.173 0.000 1.158 14 L HN 0.320 nan 8.230 nan 0.000 0.473 15 P HA 0.135 nan 4.420 nan 0.000 0.269 15 P C -2.124 175.012 177.300 -0.273 0.000 1.209 15 P CA -0.944 61.985 63.100 -0.285 0.000 0.776 15 P CB 0.083 31.544 31.700 -0.397 0.000 0.876 16 P HA -0.198 nan 4.420 nan 0.000 0.218 16 P C 1.086 178.365 177.300 -0.035 0.000 1.146 16 P CA 1.478 64.552 63.100 -0.043 0.000 0.813 16 P CB -0.398 31.314 31.700 0.021 0.000 0.778 17 H N -2.246 116.754 119.070 -0.118 0.000 2.548 17 H HA 0.143 4.702 4.556 0.005 0.000 0.265 17 H C 0.003 175.283 175.328 -0.079 0.000 0.969 17 H CA 0.170 56.179 56.048 -0.065 0.000 1.155 17 H CB -0.666 29.092 29.762 -0.007 0.000 1.394 17 H HN -0.077 nan 8.280 nan 0.000 0.570 18 V N 5.421 124.968 119.914 -0.612 0.000 2.383 18 V HA 0.234 4.357 4.120 0.005 0.000 0.275 18 V C -1.935 173.960 176.094 -0.332 0.000 1.036 18 V CA -1.556 60.387 62.300 -0.594 0.000 0.889 18 V CB 1.575 32.664 31.823 -1.224 0.000 0.985 18 V HN 0.259 nan 8.190 nan 0.000 0.459 19 P HA 0.289 nan 4.420 nan 0.000 0.282 19 P C 0.568 177.754 177.300 -0.189 0.000 1.249 19 P CA -0.394 62.618 63.100 -0.146 0.000 0.806 19 P CB 1.411 33.052 31.700 -0.098 0.000 0.984 20 E N 1.170 121.316 120.200 -0.090 0.000 2.171 20 E HA -0.213 4.140 4.350 0.005 0.000 0.197 20 E C 1.694 178.258 176.600 -0.059 0.000 0.997 20 E CA 1.427 57.782 56.400 -0.075 0.000 0.810 20 E CB -0.515 29.165 29.700 -0.034 0.000 0.738 20 E HN 0.674 nan 8.360 nan 0.000 0.467 21 H N -0.467 118.605 119.070 0.003 0.000 2.545 21 H HA 0.024 4.584 4.556 0.007 0.000 0.282 21 H C 1.692 177.106 175.328 0.144 0.000 1.020 21 H CA 0.506 56.577 56.048 0.037 0.000 1.243 21 H CB -0.251 29.544 29.762 0.056 0.000 1.377 21 H HN 0.148 nan 8.280 nan 0.000 0.581 22 L N 1.360 122.466 121.223 -0.196 0.000 2.640 22 L HA 0.179 4.523 4.340 0.005 0.000 0.230 22 L C 0.185 177.226 176.870 0.284 0.000 1.123 22 L CA -0.242 54.669 54.840 0.119 0.000 0.900 22 L CB 0.759 42.865 42.059 0.078 0.000 1.146 22 L HN -0.013 nan 8.230 nan 0.000 0.484 23 V N 0.867 120.807 119.914 0.044 0.000 2.470 23 V HA 0.113 4.236 4.120 0.005 0.000 0.276 23 V C -0.537 175.425 176.094 -0.220 0.000 1.040 23 V CA 0.367 62.676 62.300 0.015 0.000 1.008 23 V CB 0.430 32.219 31.823 -0.057 0.000 0.990 23 V HN 0.038 nan 8.190 nan 0.000 0.477 24 F N 2.440 122.399 119.950 0.014 0.000 2.745 24 F HA 0.352 4.884 4.527 0.008 0.000 0.343 24 F C 0.259 176.042 175.800 -0.028 0.000 1.196 24 F CA -0.791 57.209 58.000 0.001 0.000 1.021 24 F CB 1.660 40.662 39.000 0.004 0.000 1.297 24 F HN 0.420 nan 8.300 nan 0.000 0.486 25 D N 4.099 124.536 120.400 0.062 0.000 2.801 25 D HA 0.003 4.646 4.640 0.005 0.000 0.232 25 D C -0.158 176.142 176.300 -0.000 0.000 1.128 25 D CA 0.158 54.150 54.000 -0.014 0.000 1.003 25 D CB -0.127 40.644 40.800 -0.049 0.000 1.110 25 D HN 0.208 nan 8.370 nan 0.000 0.477 26 F N 1.804 121.673 119.950 -0.135 0.000 2.495 26 F HA 0.082 4.611 4.527 0.004 0.000 0.365 26 F C 0.536 176.201 175.800 -0.224 0.000 1.090 26 F CA -0.421 57.463 58.000 -0.193 0.000 1.235 26 F CB 0.762 39.616 39.000 -0.244 0.000 1.119 26 F HN -0.121 nan 8.300 nan 0.000 0.562 27 D N 7.153 127.046 120.400 -0.846 0.000 2.427 27 D HA 0.113 4.757 4.640 0.005 0.000 0.226 27 D C 0.815 176.611 176.300 -0.840 0.000 1.076 27 D CA -0.481 53.178 54.000 -0.569 0.000 0.849 27 D CB 0.953 41.551 40.800 -0.336 0.000 1.052 27 D HN 0.724 nan 8.370 nan 0.000 0.515 28 M N 1.909 121.182 119.600 -0.545 0.000 2.460 28 M HA -0.043 4.440 4.480 0.005 0.000 0.263 28 M C 0.220 176.289 176.300 -0.384 0.000 1.071 28 M CA 1.149 56.139 55.300 -0.515 0.000 1.096 28 M CB -0.141 32.320 32.600 -0.231 0.000 1.408 28 M HN 0.219 nan 8.290 nan 0.000 0.463 29 Y N 0.210 120.451 120.300 -0.097 0.000 2.462 29 Y HA 0.260 4.812 4.550 0.003 0.000 0.261 29 Y C 0.403 176.274 175.900 -0.049 0.000 1.146 29 Y CA -0.290 57.797 58.100 -0.020 0.000 1.283 29 Y CB 0.501 38.953 38.460 -0.013 0.000 1.090 29 Y HN 0.439 nan 8.280 nan 0.000 0.526 30 N N 0.148 118.821 118.700 -0.046 0.000 2.926 30 N HA 0.109 4.852 4.740 0.005 0.000 0.201 30 N C -3.354 172.025 175.510 -0.218 0.000 1.419 30 N CA -1.401 51.608 53.050 -0.068 0.000 0.838 30 N CB 0.714 39.188 38.487 -0.022 0.000 1.534 30 N HN -0.225 nan 8.380 nan 0.000 0.569 31 P HA 0.154 nan 4.420 nan 0.000 0.271 31 P C 0.631 177.800 177.300 -0.219 0.000 1.218 31 P CA -0.064 62.729 63.100 -0.512 0.000 0.780 31 P CB 1.240 32.591 31.700 -0.582 0.000 0.901 32 S N 1.768 117.354 115.700 -0.190 0.000 2.368 32 S HA -0.156 4.317 4.470 0.005 0.000 0.226 32 S C 1.183 175.768 174.600 -0.025 0.000 1.044 32 S CA 1.413 59.566 58.200 -0.079 0.000 1.062 32 S CB -0.641 62.532 63.200 -0.045 0.000 0.931 32 S HN 0.601 nan 8.310 nan 0.000 0.440 33 N N 1.489 120.192 118.700 0.005 0.000 2.378 33 N HA 0.159 4.902 4.740 0.005 0.000 0.243 33 N C 0.831 176.377 175.510 0.060 0.000 1.137 33 N CA -0.086 52.987 53.050 0.038 0.000 0.862 33 N CB 0.458 38.978 38.487 0.056 0.000 1.116 33 N HN 0.172 nan 8.380 nan 0.000 0.499 34 L N 0.820 122.074 121.223 0.052 0.000 2.129 34 L HA -0.141 4.202 4.340 0.005 0.000 0.212 34 L C 1.921 178.834 176.870 0.073 0.000 1.087 34 L CA 1.674 56.570 54.840 0.093 0.000 0.757 34 L CB -0.583 41.526 42.059 0.082 0.000 0.896 34 L HN 0.054 nan 8.230 nan 0.000 0.434 35 S N -0.711 115.012 115.700 0.038 0.000 2.474 35 S HA -0.039 4.434 4.470 0.005 0.000 0.235 35 S C 1.930 176.528 174.600 -0.004 0.000 0.997 35 S CA 0.804 59.010 58.200 0.011 0.000 0.949 35 S CB -0.372 62.834 63.200 0.010 0.000 0.766 35 S HN 0.656 nan 8.310 nan 0.000 0.517 36 A N 0.679 123.514 122.820 0.024 0.000 2.167 36 A HA 0.503 4.826 4.320 0.005 0.000 0.214 36 A C 1.087 178.691 177.584 0.033 0.000 1.151 36 A CA 0.725 52.781 52.037 0.031 0.000 0.735 36 A CB -0.490 18.542 19.000 0.053 0.000 0.802 36 A HN 0.776 nan 8.150 nan 0.000 0.467 37 G N -2.499 106.316 108.800 0.025 0.000 2.697 37 G HA2 0.105 4.068 3.960 0.005 0.000 0.684 37 G HA3 0.105 4.068 3.960 0.005 0.000 0.684 37 G C 0.351 175.443 174.900 0.320 0.000 1.274 37 G CA -0.156 45.008 45.100 0.107 0.000 0.806 37 G HN 0.851 nan 8.290 nan 0.000 0.644 38 V N 1.439 121.719 119.914 0.609 0.000 2.358 38 V HA -0.128 3.996 4.120 0.005 0.000 0.246 38 V C 2.691 178.990 176.094 0.341 0.000 1.047 38 V CA 3.281 65.852 62.300 0.451 0.000 1.035 38 V CB -0.317 31.761 31.823 0.425 0.000 0.658 38 V HN 0.805 nan 8.190 nan 0.000 0.452 39 Q N 0.123 120.007 119.800 0.140 0.000 2.096 39 Q HA -0.238 4.105 4.340 0.005 0.000 0.204 39 Q C 2.070 178.148 176.000 0.129 0.000 0.982 39 Q CA 2.316 58.139 55.803 0.033 0.000 0.850 39 Q CB -0.349 28.313 28.738 -0.127 0.000 0.901 39 Q HN 0.698 nan 8.270 nan 0.000 0.422 40 E N 0.189 120.473 120.200 0.141 0.000 2.110 40 E HA -0.152 4.201 4.350 0.005 0.000 0.193 40 E C 1.836 178.534 176.600 0.164 0.000 0.988 40 E CA 1.272 57.746 56.400 0.122 0.000 0.804 40 E CB -0.358 29.405 29.700 0.106 0.000 0.745 40 E HN 0.418 nan 8.360 nan 0.000 0.458 41 A N -0.127 122.834 122.820 0.235 0.000 1.898 41 A HA -0.159 4.165 4.320 0.005 0.000 0.216 41 A C 1.743 179.515 177.584 0.313 0.000 1.181 41 A CA 1.242 53.425 52.037 0.244 0.000 0.620 41 A CB -0.929 18.218 19.000 0.244 0.000 0.819 41 A HN 0.359 nan 8.150 nan 0.000 0.442 42 W N -0.355 121.045 121.300 0.166 0.000 2.436 42 W HA 0.139 4.805 4.660 0.010 0.000 0.284 42 W C 2.565 179.028 176.519 -0.094 0.000 1.225 42 W CA 0.986 58.367 57.345 0.060 0.000 1.271 42 W CB -0.258 29.206 29.460 0.007 0.000 1.114 42 W HN 0.353 nan 8.180 nan 0.000 0.559 43 A N 0.427 123.347 122.820 0.166 0.000 2.216 43 A HA -0.069 4.254 4.320 0.005 0.000 0.214 43 A C 1.983 179.570 177.584 0.006 0.000 1.160 43 A CA 1.545 53.610 52.037 0.047 0.000 0.725 43 A CB -1.192 17.828 19.000 0.032 0.000 0.784 43 A HN 0.255 nan 8.150 nan 0.000 0.472 44 V N -2.226 117.704 119.914 0.027 0.000 2.688 44 V HA -0.184 3.940 4.120 0.005 0.000 0.256 44 V C 1.903 177.956 176.094 -0.068 0.000 1.084 44 V CA 1.933 64.239 62.300 0.009 0.000 1.103 44 V CB -0.913 30.951 31.823 0.068 0.000 0.688 44 V HN 0.462 nan 8.190 nan 0.000 0.480 45 L N -0.300 120.829 121.223 -0.156 0.000 2.551 45 L HA 0.038 4.381 4.340 0.005 0.000 0.228 45 L C 2.321 179.073 176.870 -0.198 0.000 1.153 45 L CA 1.047 55.736 54.840 -0.251 0.000 0.851 45 L CB -0.367 41.465 42.059 -0.378 0.000 0.959 45 L HN 0.434 nan 8.230 nan 0.000 0.451 46 Q N -0.855 118.870 119.800 -0.126 0.000 2.172 46 Q HA 0.124 4.467 4.340 0.005 0.000 0.217 46 Q C -0.170 175.783 176.000 -0.079 0.000 0.832 46 Q CA -0.288 55.453 55.803 -0.103 0.000 1.010 46 Q CB 0.803 29.494 28.738 -0.078 0.000 1.133 46 Q HN 0.268 nan 8.270 nan 0.000 0.489 47 E N 0.860 121.015 120.200 -0.076 0.000 2.404 47 E HA -0.019 4.334 4.350 0.005 0.000 0.261 47 E C 1.033 177.601 176.600 -0.055 0.000 1.074 47 E CA 0.252 56.624 56.400 -0.047 0.000 0.917 47 E CB 1.155 30.843 29.700 -0.020 0.000 0.965 47 E HN 0.222 nan 8.360 nan 0.000 0.433 48 S N 1.887 117.568 115.700 -0.032 0.000 2.419 48 S HA -0.264 4.209 4.470 0.005 0.000 0.235 48 S C 1.174 175.760 174.600 -0.023 0.000 1.019 48 S CA 1.684 59.867 58.200 -0.028 0.000 0.982 48 S CB -0.470 62.721 63.200 -0.015 0.000 0.789 48 S HN 0.654 nan 8.310 nan 0.000 0.490 49 N N 0.467 119.164 118.700 -0.006 0.000 2.398 49 N HA 0.115 4.858 4.740 0.005 0.000 0.188 49 N C -0.334 175.176 175.510 0.001 0.000 1.122 49 N CA -0.034 53.034 53.050 0.030 0.000 0.866 49 N CB 0.082 38.616 38.487 0.078 0.000 0.970 49 N HN 0.243 nan 8.380 nan 0.000 0.462 50 V N 1.789 121.622 119.914 -0.135 0.000 2.407 50 V HA 0.349 4.472 4.120 0.005 0.000 0.278 50 V C -1.944 173.977 176.094 -0.288 0.000 1.037 50 V CA -1.860 60.195 62.300 -0.409 0.000 0.900 50 V CB 1.072 32.585 31.823 -0.517 0.000 0.983 50 V HN 0.096 nan 8.190 nan 0.000 0.459 51 P HA 0.117 nan 4.420 nan 0.000 0.270 51 P C 0.323 177.538 177.300 -0.142 0.000 1.227 51 P CA -0.198 62.836 63.100 -0.110 0.000 0.788 51 P CB 0.626 32.331 31.700 0.010 0.000 0.926 52 D N -0.249 120.090 120.400 -0.102 0.000 2.218 52 D HA -0.031 4.612 4.640 0.005 0.000 0.204 52 D C 0.388 176.622 176.300 -0.110 0.000 0.976 52 D CA 1.430 55.350 54.000 -0.134 0.000 0.853 52 D CB -0.002 40.692 40.800 -0.178 0.000 0.939 52 D HN 0.212 nan 8.370 nan 0.000 0.481 53 L N 0.479 121.677 121.223 -0.042 0.000 2.439 53 L HA 0.337 4.680 4.340 0.005 0.000 0.270 53 L C -0.733 176.257 176.870 0.200 0.000 0.972 53 L CA -0.797 54.081 54.840 0.063 0.000 0.836 53 L CB 2.463 44.541 42.059 0.032 0.000 1.255 53 L HN -0.246 nan 8.230 nan 0.000 0.404 54 V N -0.545 119.534 119.914 0.275 0.000 3.074 54 V HA 0.623 4.746 4.120 0.005 0.000 0.314 54 V C -1.310 175.061 176.094 0.461 0.000 1.117 54 V CA -0.740 61.770 62.300 0.349 0.000 1.014 54 V CB 2.644 34.555 31.823 0.147 0.000 1.057 54 V HN 0.833 nan 8.190 nan 0.000 0.438 55 W N 2.071 123.411 121.300 0.068 0.000 2.475 55 W HA 0.636 5.287 4.660 -0.014 0.000 0.317 55 W C -0.806 175.582 176.519 -0.218 0.000 1.046 55 W CA -0.217 56.940 57.345 -0.313 0.000 1.215 55 W CB 1.929 30.980 29.460 -0.683 0.000 1.335 55 W HN 0.868 nan 8.180 nan 0.000 0.471 56 T N 5.261 119.340 114.554 -0.793 0.000 2.829 56 T HA 0.357 4.710 4.350 0.005 0.000 0.282 56 T C 1.014 175.215 174.700 -0.832 0.000 0.990 56 T CA -0.407 61.322 62.100 -0.619 0.000 1.028 56 T CB 1.077 69.630 68.868 -0.525 0.000 0.951 56 T HN 0.622 nan 8.240 nan 0.000 0.460 57 R N 2.031 122.346 120.500 -0.307 0.000 2.310 57 R HA 0.187 4.530 4.340 0.005 0.000 0.202 57 R C 0.574 176.789 176.300 -0.141 0.000 0.933 57 R CA -0.193 55.832 56.100 -0.125 0.000 1.054 57 R CB -0.283 30.037 30.300 0.035 0.000 0.985 57 R HN 0.539 nan 8.270 nan 0.000 0.489 58 C N 1.812 120.993 119.300 -0.198 0.000 2.656 58 C HA 0.105 4.568 4.460 0.005 0.000 0.391 58 C C 0.916 175.879 174.990 -0.044 0.000 1.300 58 C CA -0.680 58.274 59.018 -0.107 0.000 2.302 58 C CB 0.303 27.978 27.740 -0.110 0.000 2.655 58 C HN 0.643 nan 8.230 nan 0.000 0.656 59 N N 0.808 119.527 118.700 0.031 0.000 2.721 59 N HA -0.209 4.535 4.740 0.005 0.000 0.249 59 N C 0.859 176.421 175.510 0.088 0.000 1.072 59 N CA 1.542 54.652 53.050 0.099 0.000 0.710 59 N CB -1.298 37.317 38.487 0.212 0.000 0.993 59 N HN 1.411 nan 8.380 nan 0.000 0.547 60 G N -1.600 107.224 108.800 0.041 0.000 2.217 60 G HA2 0.053 4.016 3.960 0.005 0.000 0.246 60 G HA3 0.053 4.016 3.960 0.005 0.000 0.246 60 G C 0.461 175.384 174.900 0.039 0.000 0.990 60 G CA 0.675 45.804 45.100 0.049 0.000 0.627 60 G HN 1.640 nan 8.290 nan 0.000 0.522 61 G N -0.752 107.998 108.800 -0.085 0.000 3.338 61 G HA2 0.581 4.544 3.960 0.005 0.000 0.686 61 G HA3 0.581 4.544 3.960 0.005 0.000 0.686 61 G C -0.559 173.900 174.900 -0.734 0.000 1.053 61 G CA 0.565 45.430 45.100 -0.392 0.000 0.852 61 G HN 2.793 nan 8.290 nan 0.000 0.545 62 H N -1.540 116.572 119.070 -1.595 0.000 3.003 62 H HA 0.669 5.228 4.556 0.005 0.000 0.327 62 H C -0.523 174.103 175.328 -1.170 0.000 1.353 62 H CA -1.632 53.693 56.048 -1.206 0.000 1.142 62 H CB 0.196 29.711 29.762 -0.412 0.000 1.864 62 H HN 0.651 nan 8.280 nan 0.000 0.529 63 W N 0.966 122.176 121.300 -0.149 0.000 2.161 63 W HA 0.562 5.234 4.660 0.020 0.000 0.344 63 W C -0.227 176.351 176.519 0.098 0.000 1.262 63 W CA -0.475 56.919 57.345 0.081 0.000 1.270 63 W CB 0.673 30.291 29.460 0.263 0.000 1.126 63 W HN 0.433 nan 8.180 nan 0.000 0.598 64 I N 2.438 123.203 120.570 0.324 0.000 2.512 64 I HA 0.371 4.545 4.170 0.005 0.000 0.287 64 I C -0.246 175.942 176.117 0.118 0.000 1.069 64 I CA -1.200 60.204 61.300 0.174 0.000 1.056 64 I CB 1.378 39.397 38.000 0.031 0.000 1.229 64 I HN 0.439 nan 8.210 nan 0.000 0.429 65 A N 3.341 126.196 122.820 0.059 0.000 2.362 65 A HA 0.492 4.815 4.320 0.005 0.000 0.276 65 A C 0.961 178.513 177.584 -0.053 0.000 1.153 65 A CA -0.071 51.959 52.037 -0.010 0.000 0.813 65 A CB 0.189 19.159 19.000 -0.050 0.000 1.081 65 A HN 0.867 nan 8.150 nan 0.000 0.507 66 T N -0.301 114.198 114.554 -0.091 0.000 3.023 66 T HA 0.249 4.602 4.350 0.005 0.000 0.253 66 T C 0.561 175.196 174.700 -0.108 0.000 1.038 66 T CA -0.108 61.923 62.100 -0.115 0.000 0.962 66 T CB 0.099 68.869 68.868 -0.163 0.000 1.018 66 T HN 0.515 nan 8.240 nan 0.000 0.521 67 R N 0.388 120.819 120.500 -0.115 0.000 2.740 67 R HA 0.632 4.975 4.340 0.005 0.000 0.282 67 R C 1.500 177.737 176.300 -0.106 0.000 0.969 67 R CA -0.570 55.463 56.100 -0.112 0.000 0.918 67 R CB 0.860 31.083 30.300 -0.129 0.000 1.175 67 R HN 0.184 nan 8.270 nan 0.000 0.464 68 G N 1.034 109.779 108.800 -0.090 0.000 2.469 68 G HA2 -0.340 3.623 3.960 0.005 0.000 0.219 68 G HA3 -0.340 3.623 3.960 0.005 0.000 0.219 68 G C 1.048 175.889 174.900 -0.097 0.000 1.150 68 G CA 0.878 45.925 45.100 -0.089 0.000 0.763 68 G HN 0.644 nan 8.290 nan 0.000 0.561 69 Q N -0.589 119.153 119.800 -0.096 0.000 2.061 69 Q HA -0.104 4.240 4.340 0.005 0.000 0.204 69 Q C 2.530 178.479 176.000 -0.085 0.000 0.984 69 Q CA 1.272 57.027 55.803 -0.080 0.000 0.846 69 Q CB -0.161 28.532 28.738 -0.076 0.000 0.902 69 Q HN 0.434 nan 8.270 nan 0.000 0.421 70 L N 0.187 121.307 121.223 -0.173 0.000 2.072 70 L HA -0.123 4.220 4.340 0.005 0.000 0.205 70 L C 2.215 179.061 176.870 -0.039 0.000 1.079 70 L CA 1.129 55.874 54.840 -0.159 0.000 0.752 70 L CB -0.351 41.526 42.059 -0.303 0.000 0.906 70 L HN 0.264 nan 8.230 nan 0.000 0.436 71 I N -0.840 119.676 120.570 -0.090 0.000 2.179 71 I HA -0.330 3.843 4.170 0.005 0.000 0.242 71 I C 2.662 178.763 176.117 -0.027 0.000 1.088 71 I CA 1.301 62.541 61.300 -0.100 0.000 1.357 71 I CB -0.269 37.713 38.000 -0.031 0.000 1.051 71 I HN 0.186 nan 8.210 nan 0.000 0.409 72 R N 0.343 120.817 120.500 -0.044 0.000 2.073 72 R HA -0.212 4.131 4.340 0.005 0.000 0.234 72 R C 2.296 178.694 176.300 0.164 0.000 1.134 72 R CA 1.654 57.701 56.100 -0.088 0.000 0.952 72 R CB -0.396 29.711 30.300 -0.322 0.000 0.850 72 R HN 0.393 nan 8.270 nan 0.000 0.433 73 E N 0.340 120.625 120.200 0.142 0.000 2.058 73 E HA -0.217 4.136 4.350 0.005 0.000 0.194 73 E C 1.931 178.644 176.600 0.188 0.000 0.997 73 E CA 1.329 57.878 56.400 0.248 0.000 0.801 73 E CB -0.027 29.899 29.700 0.377 0.000 0.746 73 E HN 0.401 nan 8.360 nan 0.000 0.450 74 A N -0.121 122.652 122.820 -0.077 0.000 1.930 74 A HA -0.152 4.171 4.320 0.005 0.000 0.217 74 A C 1.813 179.245 177.584 -0.253 0.000 1.175 74 A CA 1.054 52.711 52.037 -0.633 0.000 0.627 74 A CB -0.693 17.427 19.000 -1.466 0.000 0.815 74 A HN 0.346 nan 8.150 nan 0.000 0.443 75 Y N 0.479 120.792 120.300 0.022 0.000 2.333 75 Y HA -0.125 4.428 4.550 0.006 0.000 0.290 75 Y C 2.354 178.396 175.900 0.237 0.000 1.144 75 Y CA 1.452 59.650 58.100 0.164 0.000 1.228 75 Y CB -0.339 38.258 38.460 0.229 0.000 0.985 75 Y HN 0.472 nan 8.280 nan 0.000 0.542 76 E N -0.786 119.645 120.200 0.385 0.000 2.152 76 E HA -0.143 4.210 4.350 0.005 0.000 0.192 76 E C 0.455 177.199 176.600 0.240 0.000 0.983 76 E CA 0.908 57.482 56.400 0.290 0.000 0.818 76 E CB 0.030 29.884 29.700 0.256 0.000 0.758 76 E HN 0.137 nan 8.360 nan 0.000 0.467 77 D N 0.178 120.721 120.400 0.238 0.000 2.563 77 D HA -0.022 4.621 4.640 0.005 0.000 0.222 77 D C 0.328 176.724 176.300 0.160 0.000 1.145 77 D CA -0.391 53.696 54.000 0.145 0.000 1.001 77 D CB -0.134 40.847 40.800 0.301 0.000 1.049 77 D HN 0.190 nan 8.370 nan 0.000 0.515 78 Y N 0.891 121.291 120.300 0.167 0.000 2.571 78 Y HA 0.102 4.655 4.550 0.005 0.000 0.294 78 Y C 1.809 177.724 175.900 0.026 0.000 1.141 78 Y CA 0.313 58.496 58.100 0.140 0.000 1.308 78 Y CB -0.344 38.200 38.460 0.139 0.000 1.002 78 Y HN 0.059 nan 8.280 nan 0.000 0.551 79 R N -0.213 120.082 120.500 -0.342 0.000 2.092 79 R HA -0.082 4.261 4.340 0.005 0.000 0.231 79 R C 1.443 177.470 176.300 -0.455 0.000 1.119 79 R CA 1.894 57.781 56.100 -0.356 0.000 0.970 79 R CB -0.416 29.572 30.300 -0.520 0.000 0.864 79 R HN 0.548 nan 8.270 nan 0.000 0.440 80 H N -1.812 117.014 119.070 -0.406 0.000 2.486 80 H HA 0.105 4.664 4.556 0.005 0.000 0.287 80 H C -0.248 174.663 175.328 -0.695 0.000 1.010 80 H CA 0.445 56.056 56.048 -0.729 0.000 1.324 80 H CB 0.438 29.379 29.762 -1.368 0.000 1.446 80 H HN -0.040 nan 8.280 nan 0.000 0.537 81 F N 0.832 120.770 119.950 -0.020 0.000 2.359 81 F HA 0.317 4.846 4.527 0.003 0.000 0.369 81 F C 0.146 175.980 175.800 0.055 0.000 1.084 81 F CA -0.729 57.264 58.000 -0.012 0.000 1.096 81 F CB 1.335 40.286 39.000 -0.081 0.000 1.335 81 F HN -0.117 nan 8.300 nan 0.000 0.457 82 S N 0.848 116.655 115.700 0.179 0.000 2.616 82 S HA 0.334 4.807 4.470 0.005 0.000 0.277 82 S C 1.019 175.698 174.600 0.132 0.000 1.234 82 S CA -0.289 58.005 58.200 0.157 0.000 1.028 82 S CB 0.977 64.235 63.200 0.096 0.000 0.988 82 S HN 0.605 nan 8.310 nan 0.000 0.522 83 S N 2.395 118.166 115.700 0.119 0.000 2.575 83 S HA 0.178 4.651 4.470 0.005 0.000 0.215 83 S C 0.970 175.581 174.600 0.019 0.000 0.966 83 S CA -0.185 58.034 58.200 0.033 0.000 0.911 83 S CB -0.283 62.884 63.200 -0.056 0.000 0.780 83 S HN 0.817 nan 8.310 nan 0.000 0.514 84 E N 0.185 120.414 120.200 0.048 0.000 2.265 84 E HA -0.051 4.302 4.350 0.005 0.000 0.196 84 E C -0.310 176.293 176.600 0.005 0.000 0.996 84 E CA 0.610 57.033 56.400 0.037 0.000 0.832 84 E CB -0.033 29.693 29.700 0.043 0.000 0.756 84 E HN 0.498 nan 8.360 nan 0.000 0.491 85 C N 0.848 120.141 119.300 -0.012 0.000 3.123 85 C HA 0.220 4.683 4.460 0.005 0.000 0.284 85 C C -1.954 172.998 174.990 -0.065 0.000 1.076 85 C CA -1.009 57.981 59.018 -0.047 0.000 1.416 85 C CB 1.099 28.836 27.740 -0.006 0.000 1.841 85 C HN 0.243 nan 8.230 nan 0.000 0.501 86 P HA 0.182 nan 4.420 nan 0.000 0.275 86 P C -0.011 177.345 177.300 0.095 0.000 1.310 86 P CA 0.318 63.356 63.100 -0.105 0.000 0.904 86 P CB 0.443 31.970 31.700 -0.288 0.000 1.381 87 F N 0.346 120.093 119.950 -0.338 0.000 2.522 87 F HA 0.434 4.964 4.527 0.004 0.000 0.324 87 F C 0.661 176.355 175.800 -0.177 0.000 1.077 87 F CA -1.558 56.288 58.000 -0.257 0.000 0.944 87 F CB 1.876 40.684 39.000 -0.320 0.000 1.175 87 F HN -0.373 nan 8.300 nan 0.000 0.468 88 I N 3.957 124.520 120.570 -0.010 0.000 2.392 88 I HA 0.300 4.474 4.170 0.005 0.000 0.295 88 I C -2.131 174.075 176.117 0.149 0.000 0.985 88 I CA -2.618 58.660 61.300 -0.037 0.000 1.221 88 I CB 0.991 38.828 38.000 -0.271 0.000 1.366 88 I HN 0.245 nan 8.210 nan 0.000 0.467 89 P HA 0.264 nan 4.420 nan 0.000 0.277 89 P C 0.675 177.992 177.300 0.029 0.000 1.271 89 P CA -0.546 62.593 63.100 0.066 0.000 0.795 89 P CB 1.265 33.001 31.700 0.059 0.000 1.101 90 R N 0.338 120.854 120.500 0.026 0.000 2.117 90 R HA -0.214 4.129 4.340 0.005 0.000 0.243 90 R C 1.835 178.131 176.300 -0.007 0.000 1.143 90 R CA 1.979 58.088 56.100 0.016 0.000 0.968 90 R CB -0.333 29.991 30.300 0.040 0.000 0.863 90 R HN 0.415 nan 8.270 nan 0.000 0.444 91 E N -0.095 120.108 120.200 0.005 0.000 2.110 91 E HA -0.151 4.202 4.350 0.005 0.000 0.193 91 E C 1.760 178.331 176.600 -0.048 0.000 0.988 91 E CA 1.483 57.883 56.400 -0.000 0.000 0.804 91 E CB -0.157 29.559 29.700 0.027 0.000 0.745 91 E HN 0.482 nan 8.360 nan 0.000 0.458 92 A N 0.391 123.166 122.820 -0.076 0.000 1.872 92 A HA -0.010 4.313 4.320 0.005 0.000 0.214 92 A C 2.453 179.718 177.584 -0.532 0.000 1.187 92 A CA 1.573 53.417 52.037 -0.322 0.000 0.614 92 A CB -1.146 17.799 19.000 -0.092 0.000 0.826 92 A HN 0.354 nan 8.150 nan 0.000 0.442 93 G N -0.459 108.200 108.800 -0.234 0.000 2.422 93 G HA2 -0.198 3.765 3.960 0.005 0.000 0.218 93 G HA3 -0.198 3.765 3.960 0.005 0.000 0.218 93 G C 1.420 176.208 174.900 -0.187 0.000 1.146 93 G CA 1.010 45.978 45.100 -0.221 0.000 0.769 93 G HN 0.654 nan 8.290 nan 0.000 0.547 94 E N 0.413 120.538 120.200 -0.125 0.000 2.072 94 E HA -0.004 4.349 4.350 0.005 0.000 0.191 94 E C 2.895 179.444 176.600 -0.084 0.000 0.985 94 E CA 0.763 57.120 56.400 -0.072 0.000 0.801 94 E CB -0.149 29.534 29.700 -0.029 0.000 0.750 94 E HN 0.410 nan 8.360 nan 0.000 0.452 95 A N 0.825 123.571 122.820 -0.124 0.000 2.014 95 A HA -0.136 4.187 4.320 0.005 0.000 0.218 95 A C 0.828 178.327 177.584 -0.141 0.000 1.163 95 A CA 0.322 52.320 52.037 -0.065 0.000 0.652 95 A CB -0.485 18.567 19.000 0.086 0.000 0.808 95 A HN 0.320 nan 8.150 nan 0.000 0.449 96 Y N 2.284 122.252 120.300 -0.552 0.000 2.677 96 Y HA 0.202 4.755 4.550 0.005 0.000 0.335 96 Y C 0.308 175.960 175.900 -0.414 0.000 1.162 96 Y CA -0.105 57.582 58.100 -0.689 0.000 1.483 96 Y CB 0.468 38.311 38.460 -1.028 0.000 1.209 96 Y HN 0.446 nan 8.280 nan 0.000 0.528 97 D N 3.964 124.018 120.400 -0.575 0.000 2.594 97 D HA 0.032 4.675 4.640 0.005 0.000 0.256 97 D C -0.679 175.533 176.300 -0.148 0.000 1.393 97 D CA -0.336 53.536 54.000 -0.214 0.000 0.797 97 D CB -0.871 39.897 40.800 -0.053 0.000 1.110 97 D HN 0.139 nan 8.370 nan 0.000 0.495 98 F N 1.217 120.900 119.950 -0.445 0.000 2.496 98 F HA 0.336 4.867 4.527 0.007 0.000 0.344 98 F C 1.206 176.929 175.800 -0.127 0.000 1.155 98 F CA -0.874 56.955 58.000 -0.285 0.000 1.302 98 F CB 0.406 39.156 39.000 -0.417 0.000 1.159 98 F HN -0.127 nan 8.300 nan 0.000 0.595 99 I N 4.018 124.636 120.570 0.079 0.000 2.433 99 I HA 0.234 4.407 4.170 0.005 0.000 0.292 99 I C -1.871 174.249 176.117 0.005 0.000 1.001 99 I CA -1.729 59.523 61.300 -0.080 0.000 1.119 99 I CB 2.385 40.162 38.000 -0.372 0.000 1.289 99 I HN 0.344 nan 8.210 nan 0.000 0.438 100 P HA 0.066 nan 4.420 nan 0.000 0.268 100 P C 1.028 178.486 177.300 0.263 0.000 1.329 100 P CA 0.147 63.315 63.100 0.114 0.000 0.899 100 P CB 0.051 31.861 31.700 0.184 0.000 1.378 101 T N -3.350 111.367 114.554 0.272 0.000 3.113 101 T HA -0.062 4.291 4.350 0.005 0.000 0.263 101 T C 1.490 176.292 174.700 0.171 0.000 1.143 101 T CA 1.047 63.279 62.100 0.221 0.000 1.090 101 T CB -0.851 68.193 68.868 0.293 0.000 0.922 101 T HN 0.177 nan 8.240 nan 0.000 0.521 102 S N -0.115 115.734 115.700 0.249 0.000 2.577 102 S HA 0.435 4.908 4.470 0.005 0.000 0.219 102 S C 0.318 174.989 174.600 0.118 0.000 0.962 102 S CA -0.784 57.523 58.200 0.179 0.000 0.921 102 S CB -0.515 62.804 63.200 0.198 0.000 0.789 102 S HN 0.438 nan 8.310 nan 0.000 0.497 103 M N 1.908 121.607 119.600 0.166 0.000 2.598 103 M HA 0.504 4.987 4.480 0.005 0.000 0.317 103 M C -1.064 175.377 176.300 0.234 0.000 1.179 103 M CA -0.675 54.723 55.300 0.163 0.000 0.936 103 M CB 1.555 34.238 32.600 0.138 0.000 1.713 103 M HN 0.020 nan 8.290 nan 0.000 0.460 104 D N 1.788 122.276 120.400 0.147 0.000 2.277 104 D HA 0.442 5.085 4.640 0.005 0.000 0.250 104 D C -2.448 173.799 176.300 -0.089 0.000 1.032 104 D CA -1.258 52.792 54.000 0.083 0.000 0.947 104 D CB 0.921 41.790 40.800 0.114 0.000 1.159 104 D HN 0.153 nan 8.370 nan 0.000 0.460 105 P HA 0.054 nan 4.420 nan 0.000 0.268 105 P C -1.677 175.503 177.300 -0.200 0.000 1.208 105 P CA -0.740 62.111 63.100 -0.414 0.000 0.777 105 P CB 0.202 31.370 31.700 -0.886 0.000 0.875 106 P HA -0.092 nan 4.420 nan 0.000 0.227 106 P C 1.282 178.559 177.300 -0.039 0.000 1.161 106 P CA 1.042 64.102 63.100 -0.067 0.000 0.788 106 P CB 0.113 31.804 31.700 -0.015 0.000 0.822 107 E N 0.709 120.915 120.200 0.009 0.000 2.118 107 E HA -0.252 4.101 4.350 0.005 0.000 0.195 107 E C 2.259 178.949 176.600 0.151 0.000 0.992 107 E CA 0.960 57.408 56.400 0.080 0.000 0.804 107 E CB -0.306 29.463 29.700 0.115 0.000 0.741 107 E HN 0.158 nan 8.360 nan 0.000 0.458 108 Q N 0.580 120.440 119.800 0.101 0.000 2.135 108 Q HA -0.219 4.124 4.340 0.005 0.000 0.204 108 Q C 2.143 178.226 176.000 0.138 0.000 0.981 108 Q CA 1.347 57.240 55.803 0.151 0.000 0.856 108 Q CB -0.040 28.687 28.738 -0.019 0.000 0.902 108 Q HN 0.299 nan 8.270 nan 0.000 0.425 109 R N 0.335 120.832 120.500 -0.005 0.000 2.092 109 R HA -0.160 4.183 4.340 0.005 0.000 0.231 109 R C 2.481 178.753 176.300 -0.048 0.000 1.119 109 R CA 1.637 57.708 56.100 -0.048 0.000 0.970 109 R CB -0.301 29.948 30.300 -0.086 0.000 0.864 109 R HN 0.571 nan 8.270 nan 0.000 0.440 110 Q N -0.285 119.442 119.800 -0.121 0.000 2.291 110 Q HA -0.131 4.212 4.340 0.005 0.000 0.206 110 Q C 1.227 177.045 176.000 -0.304 0.000 0.976 110 Q CA 1.408 57.059 55.803 -0.253 0.000 0.875 110 Q CB -0.243 28.260 28.738 -0.392 0.000 0.927 110 Q HN 0.341 nan 8.270 nan 0.000 0.450 111 F N 0.743 120.686 119.950 -0.012 0.000 2.664 111 F HA 0.213 4.743 4.527 0.006 0.000 0.296 111 F C 2.284 178.085 175.800 0.001 0.000 1.125 111 F CA 0.039 58.040 58.000 0.001 0.000 1.444 111 F CB 0.157 39.167 39.000 0.018 0.000 1.114 111 F HN -0.066 nan 8.300 nan 0.000 0.576 112 R N 0.335 120.914 120.500 0.132 0.000 2.092 112 R HA -0.104 4.239 4.340 0.005 0.000 0.231 112 R C 2.448 178.777 176.300 0.050 0.000 1.119 112 R CA 1.118 57.266 56.100 0.079 0.000 0.970 112 R CB -0.566 29.751 30.300 0.028 0.000 0.864 112 R HN 0.271 nan 8.270 nan 0.000 0.440 113 A N 1.061 123.895 122.820 0.023 0.000 1.933 113 A HA -0.153 4.170 4.320 0.005 0.000 0.218 113 A C 2.026 179.624 177.584 0.023 0.000 1.175 113 A CA 1.001 53.044 52.037 0.010 0.000 0.628 113 A CB -0.356 18.636 19.000 -0.014 0.000 0.814 113 A HN 0.224 nan 8.150 nan 0.000 0.444 114 L N -0.304 120.943 121.223 0.040 0.000 2.056 114 L HA 0.010 4.353 4.340 0.005 0.000 0.207 114 L C 2.661 179.564 176.870 0.056 0.000 1.078 114 L CA 2.084 56.953 54.840 0.049 0.000 0.749 114 L CB -0.827 41.278 42.059 0.077 0.000 0.901 114 L HN 0.324 nan 8.230 nan 0.000 0.433 115 A N -0.619 122.246 122.820 0.074 0.000 1.933 115 A HA -0.264 4.060 4.320 0.005 0.000 0.218 115 A C 2.261 179.874 177.584 0.048 0.000 1.175 115 A CA 1.840 53.916 52.037 0.065 0.000 0.628 115 A CB -0.984 18.061 19.000 0.075 0.000 0.814 115 A HN 0.665 nan 8.150 nan 0.000 0.444 116 N N -0.603 118.122 118.700 0.042 0.000 2.309 116 N HA -0.177 4.567 4.740 0.005 0.000 0.182 116 N C 1.853 177.379 175.510 0.027 0.000 1.018 116 N CA 1.271 54.343 53.050 0.035 0.000 0.876 116 N CB -0.142 38.363 38.487 0.030 0.000 0.972 116 N HN 0.712 nan 8.380 nan 0.000 0.434 117 Q N 0.371 120.184 119.800 0.022 0.000 2.291 117 Q HA -0.071 4.272 4.340 0.005 0.000 0.205 117 Q C 1.819 177.825 176.000 0.010 0.000 0.970 117 Q CA 1.080 56.890 55.803 0.012 0.000 0.876 117 Q CB 0.350 29.094 28.738 0.009 0.000 0.935 117 Q HN 0.409 nan 8.270 nan 0.000 0.455 118 V N -3.894 116.031 119.914 0.019 0.000 3.570 118 V HA 0.120 4.243 4.120 0.005 0.000 0.257 118 V C 1.263 177.370 176.094 0.021 0.000 1.272 118 V CA 0.503 62.810 62.300 0.012 0.000 1.079 118 V CB 0.893 32.723 31.823 0.012 0.000 0.829 118 V HN 0.195 nan 8.190 nan 0.000 0.454 119 V N -2.125 117.812 119.914 0.038 0.000 3.398 119 V HA 0.756 4.879 4.120 0.005 0.000 0.298 119 V C 0.995 177.119 176.094 0.050 0.000 1.496 119 V CA 0.418 62.748 62.300 0.050 0.000 1.044 119 V CB -0.414 31.454 31.823 0.075 0.000 0.880 119 V HN 0.466 nan 8.190 nan 0.000 0.443 120 G N -0.229 108.603 108.800 0.054 0.000 2.510 120 G HA2 0.387 4.350 3.960 0.005 0.000 0.280 120 G HA3 0.387 4.350 3.960 0.005 0.000 0.280 120 G C 0.511 175.454 174.900 0.072 0.000 1.386 120 G CA 0.021 45.179 45.100 0.096 0.000 1.047 120 G HN 0.104 nan 8.290 nan 0.000 0.527 121 M N 0.451 120.073 119.600 0.038 0.000 2.080 121 M HA 0.007 4.491 4.480 0.005 0.000 0.260 121 M C -0.342 175.934 176.300 -0.040 0.000 1.068 121 M CA 1.705 56.965 55.300 -0.068 0.000 1.109 121 M CB -0.997 31.451 32.600 -0.254 0.000 1.342 121 M HN 0.275 nan 8.290 nan 0.000 0.405 122 P HA -0.110 nan 4.420 nan 0.000 0.218 122 P C 1.740 179.032 177.300 -0.013 0.000 1.148 122 P CA 1.151 64.237 63.100 -0.023 0.000 0.822 122 P CB -0.123 31.565 31.700 -0.020 0.000 0.784 123 V N -0.639 119.272 119.914 -0.005 0.000 2.453 123 V HA -0.164 3.959 4.120 0.005 0.000 0.247 123 V C 2.429 178.522 176.094 -0.001 0.000 1.048 123 V CA 1.443 63.740 62.300 -0.005 0.000 1.049 123 V CB -1.041 30.780 31.823 -0.003 0.000 0.672 123 V HN -0.041 nan 8.190 nan 0.000 0.457 124 V N 0.423 120.343 119.914 0.010 0.000 2.392 124 V HA -0.291 3.832 4.120 0.005 0.000 0.249 124 V C 2.263 178.363 176.094 0.010 0.000 1.059 124 V CA 2.236 64.546 62.300 0.017 0.000 1.051 124 V CB -0.742 31.101 31.823 0.033 0.000 0.658 124 V HN 0.600 nan 8.190 nan 0.000 0.455 125 D N 0.369 120.769 120.400 -0.001 0.000 2.117 125 D HA -0.188 4.455 4.640 0.005 0.000 0.197 125 D C 2.202 178.502 176.300 -0.000 0.000 0.987 125 D CA 1.614 55.613 54.000 -0.002 0.000 0.829 125 D CB -0.306 40.487 40.800 -0.011 0.000 0.961 125 D HN 0.588 nan 8.370 nan 0.000 0.460 126 K N 1.036 121.433 120.400 -0.005 0.000 2.211 126 K HA -0.085 4.239 4.320 0.005 0.000 0.203 126 K C 1.835 178.432 176.600 -0.004 0.000 1.050 126 K CA 0.808 57.090 56.287 -0.007 0.000 0.945 126 K CB -0.113 32.379 32.500 -0.014 0.000 0.732 126 K HN 0.184 nan 8.250 nan 0.000 0.451 127 L N 0.626 121.849 121.223 -0.001 0.000 2.616 127 L HA 0.107 4.450 4.340 0.005 0.000 0.229 127 L C 2.101 178.983 176.870 0.021 0.000 1.110 127 L CA -0.030 54.811 54.840 0.002 0.000 0.884 127 L CB 0.042 42.096 42.059 -0.008 0.000 1.115 127 L HN 0.168 nan 8.230 nan 0.000 0.481 128 E N 1.369 121.585 120.200 0.027 0.000 2.068 128 E HA -0.283 4.070 4.350 0.005 0.000 0.207 128 E C 1.824 178.456 176.600 0.054 0.000 1.032 128 E CA 2.078 58.503 56.400 0.043 0.000 0.839 128 E CB 0.056 29.776 29.700 0.034 0.000 0.758 128 E HN 0.339 nan 8.360 nan 0.000 0.457 129 N N -0.094 118.631 118.700 0.041 0.000 2.120 129 N HA -0.115 4.628 4.740 0.005 0.000 0.188 129 N C 1.811 177.354 175.510 0.055 0.000 1.024 129 N CA 1.246 54.322 53.050 0.044 0.000 0.852 129 N CB -0.254 38.251 38.487 0.029 0.000 1.003 129 N HN 0.182 nan 8.380 nan 0.000 0.424 130 R N 0.307 120.835 120.500 0.048 0.000 2.092 130 R HA 0.117 4.460 4.340 0.005 0.000 0.231 130 R C 2.217 178.573 176.300 0.094 0.000 1.119 130 R CA 0.613 56.745 56.100 0.053 0.000 0.970 130 R CB -0.205 30.110 30.300 0.025 0.000 0.864 130 R HN 0.236 nan 8.270 nan 0.000 0.440 131 I N 0.558 121.191 120.570 0.105 0.000 2.142 131 I HA -0.322 3.852 4.170 0.005 0.000 0.240 131 I C 2.639 178.934 176.117 0.297 0.000 1.078 131 I CA 1.331 62.749 61.300 0.197 0.000 1.343 131 I CB -0.267 37.827 38.000 0.157 0.000 1.046 131 I HN 0.146 nan 8.210 nan 0.000 0.405 132 Q N 1.324 121.235 119.800 0.185 0.000 2.061 132 Q HA -0.292 4.051 4.340 0.005 0.000 0.204 132 Q C 2.059 178.132 176.000 0.123 0.000 0.984 132 Q CA 2.238 58.128 55.803 0.144 0.000 0.846 132 Q CB -0.300 28.495 28.738 0.095 0.000 0.902 132 Q HN 0.494 nan 8.270 nan 0.000 0.421 133 E N -0.842 119.422 120.200 0.106 0.000 2.077 133 E HA -0.211 4.142 4.350 0.005 0.000 0.193 133 E C 1.871 178.532 176.600 0.101 0.000 0.989 133 E CA 1.254 57.703 56.400 0.083 0.000 0.800 133 E CB -0.216 29.522 29.700 0.063 0.000 0.746 133 E HN 0.410 nan 8.360 nan 0.000 0.452 134 L N 0.822 122.138 121.223 0.155 0.000 2.056 134 L HA -0.020 4.323 4.340 0.005 0.000 0.207 134 L C 2.290 179.266 176.870 0.177 0.000 1.078 134 L CA 2.050 57.000 54.840 0.183 0.000 0.749 134 L CB -0.724 41.480 42.059 0.242 0.000 0.901 134 L HN 0.190 nan 8.230 nan 0.000 0.433 135 A N -1.163 121.750 122.820 0.155 0.000 1.883 135 A HA -0.257 4.066 4.320 0.005 0.000 0.217 135 A C 2.399 180.010 177.584 0.044 0.000 1.186 135 A CA 1.979 53.969 52.037 -0.079 0.000 0.624 135 A CB -1.507 17.352 19.000 -0.235 0.000 0.822 135 A HN 0.617 nan 8.150 nan 0.000 0.444 136 C N -1.338 117.984 119.300 0.037 0.000 2.429 136 C HA -0.049 4.414 4.460 0.005 0.000 0.277 136 C C 3.319 178.318 174.990 0.014 0.000 1.262 136 C CA 1.387 60.410 59.018 0.009 0.000 1.733 136 C CB -1.131 26.616 27.740 0.011 0.000 2.010 136 C HN 0.684 nan 8.230 nan 0.000 0.483 137 S N 0.156 115.881 115.700 0.042 0.000 2.368 137 S HA -0.044 4.429 4.470 0.005 0.000 0.224 137 S C 1.765 176.397 174.600 0.053 0.000 1.029 137 S CA 1.178 59.401 58.200 0.039 0.000 0.988 137 S CB -0.264 62.965 63.200 0.048 0.000 0.838 137 S HN 0.589 nan 8.310 nan 0.000 0.462 138 L N 0.817 122.095 121.223 0.093 0.000 2.017 138 L HA -0.084 4.260 4.340 0.005 0.000 0.208 138 L C 2.344 179.293 176.870 0.131 0.000 1.073 138 L CA 1.353 56.276 54.840 0.137 0.000 0.745 138 L CB -0.507 41.668 42.059 0.193 0.000 0.894 138 L HN 0.363 nan 8.230 nan 0.000 0.432 139 I N -0.523 120.094 120.570 0.080 0.000 2.252 139 I HA -0.239 3.934 4.170 0.005 0.000 0.245 139 I C 2.591 178.604 176.117 -0.173 0.000 1.102 139 I CA 0.937 62.157 61.300 -0.133 0.000 1.385 139 I CB -0.218 37.614 38.000 -0.280 0.000 1.064 139 I HN 0.232 nan 8.210 nan 0.000 0.414 140 E N 1.326 121.467 120.200 -0.098 0.000 2.110 140 E HA -0.215 4.138 4.350 0.005 0.000 0.193 140 E C 2.204 178.787 176.600 -0.028 0.000 0.988 140 E CA 1.866 58.219 56.400 -0.078 0.000 0.804 140 E CB -0.218 29.453 29.700 -0.048 0.000 0.745 140 E HN 0.500 nan 8.360 nan 0.000 0.458 141 S N -0.333 115.371 115.700 0.006 0.000 2.383 141 S HA -0.114 4.359 4.470 0.005 0.000 0.227 141 S C 2.065 176.701 174.600 0.061 0.000 1.026 141 S CA 1.147 59.368 58.200 0.034 0.000 0.981 141 S CB -0.519 62.710 63.200 0.047 0.000 0.818 141 S HN 0.349 nan 8.310 nan 0.000 0.472 142 L N 0.835 122.104 121.223 0.076 0.000 2.179 142 L HA 0.120 4.463 4.340 0.005 0.000 0.208 142 L C 3.045 180.077 176.870 0.270 0.000 1.096 142 L CA 0.971 55.917 54.840 0.177 0.000 0.779 142 L CB -0.549 41.649 42.059 0.232 0.000 0.922 142 L HN 0.311 nan 8.230 nan 0.000 0.443 143 R N 0.949 121.505 120.500 0.093 0.000 2.112 143 R HA -0.193 4.150 4.340 0.005 0.000 0.242 143 R C -0.562 175.931 176.300 0.322 0.000 1.137 143 R CA 2.280 58.447 56.100 0.110 0.000 0.944 143 R CB -1.269 28.966 30.300 -0.108 0.000 0.857 143 R HN 0.257 nan 8.270 nan 0.000 0.435 144 P HA -0.075 nan 4.420 nan 0.000 0.233 144 P C 0.435 177.773 177.300 0.063 0.000 1.167 144 P CA 1.134 64.301 63.100 0.112 0.000 0.770 144 P CB -0.024 31.708 31.700 0.053 0.000 0.837 145 Q N -0.489 119.344 119.800 0.054 0.000 2.230 145 Q HA 0.060 4.403 4.340 0.005 0.000 0.202 145 Q C 1.573 177.385 176.000 -0.314 0.000 0.963 145 Q CA 0.928 56.681 55.803 -0.084 0.000 0.866 145 Q CB -0.555 28.149 28.738 -0.056 0.000 0.931 145 Q HN 0.262 nan 8.270 nan 0.000 0.452 146 G N 1.532 109.969 108.800 -0.605 0.000 2.166 146 G HA2 -0.320 3.643 3.960 0.005 0.000 0.260 146 G HA3 -0.320 3.643 3.960 0.005 0.000 0.260 146 G C -0.101 173.843 174.900 -1.592 0.000 0.986 146 G CA 0.854 45.144 45.100 -1.350 0.000 0.683 146 G HN 0.470 nan 8.290 nan 0.000 0.527 147 Q N -1.866 117.057 119.800 -1.462 0.000 2.647 147 Q HA 0.617 4.960 4.340 0.005 0.000 0.283 147 Q C -0.392 175.419 176.000 -0.316 0.000 0.943 147 Q CA -0.759 54.536 55.803 -0.846 0.000 0.813 147 Q CB 1.385 29.900 28.738 -0.371 0.000 1.477 147 Q HN 1.393 nan 8.270 nan 0.000 0.393 148 C N -0.884 118.453 119.300 0.061 0.000 3.311 148 C HA 0.663 5.126 4.460 0.005 0.000 0.325 148 C C -1.438 173.683 174.990 0.218 0.000 1.352 148 C CA -0.864 58.294 59.018 0.234 0.000 1.308 148 C CB 0.941 28.971 27.740 0.484 0.000 1.619 148 C HN 1.028 nan 8.230 nan 0.000 0.469 149 N N 0.736 119.543 118.700 0.178 0.000 2.678 149 N HA 0.359 5.103 4.740 0.005 0.000 0.231 149 N C 0.144 175.765 175.510 0.184 0.000 1.038 149 N CA -0.475 52.667 53.050 0.153 0.000 0.932 149 N CB 0.587 39.129 38.487 0.091 0.000 1.176 149 N HN 0.647 nan 8.380 nan 0.000 0.511 150 F N 2.173 122.171 119.950 0.080 0.000 2.171 150 F HA -0.235 4.295 4.527 0.005 0.000 0.300 150 F C 2.554 178.386 175.800 0.053 0.000 1.090 150 F CA 1.601 59.635 58.000 0.056 0.000 1.293 150 F CB -0.159 38.797 39.000 -0.072 0.000 1.013 150 F HN 0.418 nan 8.300 nan 0.000 0.486 151 T N -2.353 112.244 114.554 0.073 0.000 2.746 151 T HA -0.260 4.093 4.350 0.005 0.000 0.267 151 T C 1.857 176.509 174.700 -0.080 0.000 1.039 151 T CA 1.666 63.750 62.100 -0.026 0.000 1.142 151 T CB -0.642 68.234 68.868 0.014 0.000 0.866 151 T HN 0.537 nan 8.240 nan 0.000 0.444 152 E N 0.604 120.786 120.200 -0.031 0.000 2.250 152 E HA -0.069 4.284 4.350 0.005 0.000 0.192 152 E C 1.300 177.881 176.600 -0.033 0.000 0.986 152 E CA 0.706 57.091 56.400 -0.024 0.000 0.849 152 E CB 0.114 29.819 29.700 0.009 0.000 0.797 152 E HN 0.436 nan 8.360 nan 0.000 0.482 153 D N -1.161 119.224 120.400 -0.025 0.000 2.333 153 D HA -0.019 4.624 4.640 0.005 0.000 0.208 153 D C 0.582 176.893 176.300 0.019 0.000 0.984 153 D CA 0.670 54.687 54.000 0.028 0.000 0.873 153 D CB 0.421 41.291 40.800 0.116 0.000 0.935 153 D HN 0.273 nan 8.370 nan 0.000 0.521 154 Y N -0.309 119.793 120.300 -0.330 0.000 3.006 154 Y HA 0.324 4.878 4.550 0.005 0.000 0.236 154 Y C 1.955 177.615 175.900 -0.399 0.000 1.088 154 Y CA 0.568 58.434 58.100 -0.390 0.000 1.307 154 Y CB -0.156 37.963 38.460 -0.568 0.000 1.445 154 Y HN -0.147 nan 8.280 nan 0.000 0.433 155 A N 0.936 123.435 122.820 -0.535 0.000 1.908 155 A HA -0.188 4.135 4.320 0.005 0.000 0.218 155 A C 1.798 179.307 177.584 -0.126 0.000 1.181 155 A CA 2.319 54.218 52.037 -0.232 0.000 0.627 155 A CB -0.603 18.301 19.000 -0.159 0.000 0.818 155 A HN 0.680 nan 8.150 nan 0.000 0.445 156 E N -0.684 119.432 120.200 -0.140 0.000 2.008 156 E HA -0.096 4.257 4.350 0.005 0.000 0.191 156 E C -0.574 175.965 176.600 -0.102 0.000 0.986 156 E CA 1.034 57.378 56.400 -0.093 0.000 0.807 156 E CB -0.685 28.975 29.700 -0.067 0.000 0.766 156 E HN 0.480 nan 8.360 nan 0.000 0.450 157 P HA -0.173 nan 4.420 nan 0.000 0.218 157 P C 1.266 178.507 177.300 -0.099 0.000 1.149 157 P CA 1.063 64.111 63.100 -0.088 0.000 0.817 157 P CB -0.046 31.614 31.700 -0.067 0.000 0.785 158 F N 3.180 122.897 119.950 -0.389 0.000 2.031 158 F HA -0.035 4.495 4.527 0.005 0.000 0.295 158 F C -0.907 174.784 175.800 -0.182 0.000 1.133 158 F CA 1.583 59.338 58.000 -0.407 0.000 1.188 158 F CB -1.978 36.488 39.000 -0.889 0.000 0.974 158 F HN -0.048 nan 8.300 nan 0.000 0.473 159 P HA -0.099 nan 4.420 nan 0.000 0.219 159 P C 2.144 179.337 177.300 -0.178 0.000 1.150 159 P CA 1.850 64.715 63.100 -0.391 0.000 0.814 159 P CB -0.178 31.418 31.700 -0.175 0.000 0.787 160 I N -0.455 120.050 120.570 -0.108 0.000 2.202 160 I HA -0.176 3.997 4.170 0.005 0.000 0.242 160 I C 2.645 178.769 176.117 0.012 0.000 1.091 160 I CA 1.359 62.647 61.300 -0.020 0.000 1.368 160 I CB -0.451 37.533 38.000 -0.027 0.000 1.058 160 I HN -0.171 nan 8.210 nan 0.000 0.410 161 R N 0.578 121.054 120.500 -0.041 0.000 2.120 161 R HA -0.083 4.260 4.340 0.005 0.000 0.234 161 R C 2.288 178.561 176.300 -0.045 0.000 1.123 161 R CA 1.170 57.255 56.100 -0.026 0.000 0.975 161 R CB -0.271 30.014 30.300 -0.024 0.000 0.866 161 R HN 0.356 nan 8.270 nan 0.000 0.446 162 I N -0.077 120.433 120.570 -0.099 0.000 2.113 162 I HA -0.314 3.859 4.170 0.005 0.000 0.238 162 I C 2.145 178.224 176.117 -0.064 0.000 1.070 162 I CA 1.364 62.594 61.300 -0.116 0.000 1.332 162 I CB -0.301 37.554 38.000 -0.241 0.000 1.044 162 I HN 0.081 nan 8.210 nan 0.000 0.402 163 F N 1.254 121.129 119.950 -0.125 0.000 2.120 163 F HA -0.296 4.235 4.527 0.006 0.000 0.300 163 F C 2.510 178.277 175.800 -0.055 0.000 1.095 163 F CA 1.715 59.664 58.000 -0.085 0.000 1.249 163 F CB -0.154 38.796 39.000 -0.082 0.000 0.995 163 F HN -0.030 nan 8.300 nan 0.000 0.480 164 M N -0.468 119.115 119.600 -0.027 0.000 2.213 164 M HA -0.139 4.345 4.480 0.005 0.000 0.263 164 M C 2.265 178.470 176.300 -0.158 0.000 1.062 164 M CA 1.172 56.425 55.300 -0.079 0.000 1.105 164 M CB -1.490 31.131 32.600 0.035 0.000 1.385 164 M HN 0.378 nan 8.290 nan 0.000 0.417 165 L N 0.808 121.951 121.223 -0.133 0.000 2.017 165 L HA -0.153 4.191 4.340 0.005 0.000 0.208 165 L C 2.265 179.032 176.870 -0.173 0.000 1.073 165 L CA 1.533 56.302 54.840 -0.118 0.000 0.745 165 L CB -0.961 41.049 42.059 -0.082 0.000 0.894 165 L HN 0.227 nan 8.230 nan 0.000 0.432 166 L N 0.053 121.128 121.223 -0.248 0.000 2.083 166 L HA -0.031 4.312 4.340 0.005 0.000 0.209 166 L C 2.233 178.903 176.870 -0.333 0.000 1.083 166 L CA 2.035 56.714 54.840 -0.268 0.000 0.752 166 L CB -0.942 40.934 42.059 -0.305 0.000 0.899 166 L HN 0.299 nan 8.230 nan 0.000 0.433 167 A N -1.062 121.450 122.820 -0.514 0.000 2.251 167 A HA 0.395 4.718 4.320 0.005 0.000 0.209 167 A C 1.618 179.085 177.584 -0.196 0.000 1.187 167 A CA 0.491 52.276 52.037 -0.422 0.000 0.823 167 A CB -0.936 17.668 19.000 -0.660 0.000 0.846 167 A HN 0.823 nan 8.150 nan 0.000 0.486 168 G N -0.552 108.153 108.800 -0.158 0.000 2.273 168 G HA2 -0.220 3.743 3.960 0.005 0.000 0.280 168 G HA3 -0.220 3.743 3.960 0.005 0.000 0.280 168 G C -0.107 174.770 174.900 -0.039 0.000 1.047 168 G CA 0.605 45.656 45.100 -0.081 0.000 0.869 168 G HN 0.483 nan 8.290 nan 0.000 0.502 169 L N -0.078 121.130 121.223 -0.025 0.000 2.325 169 L HA 0.504 4.847 4.340 0.005 0.000 0.278 169 L C -1.931 174.973 176.870 0.056 0.000 1.023 169 L CA -2.544 52.331 54.840 0.057 0.000 0.811 169 L CB 1.876 44.017 42.059 0.137 0.000 1.249 169 L HN -0.127 nan 8.230 nan 0.000 0.431 170 P HA 0.075 nan 4.420 nan 0.000 0.268 170 P C 0.089 177.426 177.300 0.063 0.000 1.204 170 P CA -0.132 63.004 63.100 0.060 0.000 0.768 170 P CB 0.650 32.390 31.700 0.067 0.000 0.842 171 E N 1.960 122.184 120.200 0.040 0.000 2.204 171 E HA -0.228 4.125 4.350 0.005 0.000 0.195 171 E C 1.427 178.051 176.600 0.040 0.000 0.990 171 E CA 1.017 57.438 56.400 0.036 0.000 0.821 171 E CB 0.051 29.765 29.700 0.022 0.000 0.750 171 E HN 0.675 nan 8.360 nan 0.000 0.477 172 E N 0.804 121.030 120.200 0.043 0.000 2.409 172 E HA -0.177 4.176 4.350 0.005 0.000 0.198 172 E C 0.675 177.311 176.600 0.059 0.000 1.024 172 E CA 0.853 57.278 56.400 0.043 0.000 0.861 172 E CB 0.070 29.791 29.700 0.035 0.000 0.788 172 E HN 0.112 nan 8.360 nan 0.000 0.521 173 D N 0.792 121.241 120.400 0.081 0.000 2.349 173 D HA 0.087 4.731 4.640 0.005 0.000 0.215 173 D C 1.716 178.049 176.300 0.054 0.000 1.016 173 D CA 0.159 54.220 54.000 0.102 0.000 0.870 173 D CB 0.042 40.948 40.800 0.177 0.000 0.917 173 D HN 0.305 nan 8.370 nan 0.000 0.524 174 I N 1.430 122.024 120.570 0.041 0.000 2.163 174 I HA -0.219 3.954 4.170 0.005 0.000 0.243 174 I C -0.591 175.539 176.117 0.021 0.000 1.085 174 I CA 1.249 62.560 61.300 0.018 0.000 1.347 174 I CB -1.220 36.791 38.000 0.018 0.000 1.044 174 I HN 0.007 nan 8.210 nan 0.000 0.408 175 P HA -0.211 nan 4.420 nan 0.000 0.215 175 P C 1.453 178.809 177.300 0.093 0.000 1.153 175 P CA 1.650 64.784 63.100 0.058 0.000 0.853 175 P CB -0.070 31.661 31.700 0.051 0.000 0.788 176 H N -0.441 118.625 119.070 -0.006 0.000 2.299 176 H HA -0.022 4.537 4.556 0.005 0.000 0.302 176 H C 1.815 177.129 175.328 -0.022 0.000 1.078 176 H CA 1.461 57.507 56.048 -0.004 0.000 1.323 176 H CB -1.013 28.733 29.762 -0.028 0.000 1.381 176 H HN -0.058 nan 8.280 nan 0.000 0.498 177 L N -0.078 121.033 121.223 -0.187 0.000 2.083 177 L HA -0.135 4.208 4.340 0.005 0.000 0.209 177 L C 2.508 179.256 176.870 -0.205 0.000 1.083 177 L CA 1.555 56.212 54.840 -0.305 0.000 0.752 177 L CB -0.414 41.474 42.059 -0.285 0.000 0.899 177 L HN 0.215 nan 8.230 nan 0.000 0.433 178 K N -0.002 120.334 120.400 -0.106 0.000 2.057 178 K HA -0.239 4.084 4.320 0.005 0.000 0.206 178 K C 2.113 178.668 176.600 -0.074 0.000 1.050 178 K CA 1.495 57.734 56.287 -0.079 0.000 0.935 178 K CB -0.624 31.857 32.500 -0.033 0.000 0.715 178 K HN 0.192 nan 8.250 nan 0.000 0.439 179 Y N 0.826 121.047 120.300 -0.131 0.000 2.128 179 Y HA -0.173 4.380 4.550 0.005 0.000 0.284 179 Y C 1.651 177.457 175.900 -0.157 0.000 1.154 179 Y CA 1.984 60.013 58.100 -0.118 0.000 1.149 179 Y CB -0.187 38.217 38.460 -0.093 0.000 0.976 179 Y HN 0.018 nan 8.280 nan 0.000 0.505 180 L N -0.553 120.530 121.223 -0.234 0.000 2.017 180 L HA -0.234 4.109 4.340 0.005 0.000 0.208 180 L C 2.630 179.318 176.870 -0.305 0.000 1.073 180 L CA 1.961 56.620 54.840 -0.303 0.000 0.745 180 L CB -1.286 40.581 42.059 -0.320 0.000 0.894 180 L HN 0.384 nan 8.230 nan 0.000 0.432 181 T N -3.523 110.885 114.554 -0.244 0.000 2.720 181 T HA -0.211 4.142 4.350 0.005 0.000 0.268 181 T C 1.481 176.091 174.700 -0.149 0.000 1.037 181 T CA 1.525 63.520 62.100 -0.174 0.000 1.144 181 T CB -0.482 68.296 68.868 -0.150 0.000 0.864 181 T HN 0.189 nan 8.240 nan 0.000 0.444 182 D N 1.192 121.473 120.400 -0.198 0.000 2.218 182 D HA -0.064 4.580 4.640 0.005 0.000 0.204 182 D C 2.372 178.547 176.300 -0.207 0.000 0.976 182 D CA 0.744 54.638 54.000 -0.177 0.000 0.853 182 D CB -0.274 40.406 40.800 -0.199 0.000 0.939 182 D HN 0.396 nan 8.370 nan 0.000 0.481 183 Q N -0.563 119.038 119.800 -0.332 0.000 2.297 183 Q HA 0.072 4.415 4.340 0.005 0.000 0.204 183 Q C 1.978 177.900 176.000 -0.130 0.000 0.962 183 Q CA 0.440 56.079 55.803 -0.273 0.000 0.879 183 Q CB -0.149 28.382 28.738 -0.346 0.000 0.947 183 Q HN 0.439 nan 8.270 nan 0.000 0.462 184 M N -0.263 119.272 119.600 -0.108 0.000 2.506 184 M HA -0.042 4.441 4.480 0.005 0.000 0.260 184 M C 1.510 178.045 176.300 0.392 0.000 1.104 184 M CA 1.431 56.773 55.300 0.072 0.000 1.112 184 M CB 0.213 32.755 32.600 -0.097 0.000 1.401 184 M HN 0.239 nan 8.290 nan 0.000 0.473 185 T N -3.081 111.600 114.554 0.211 0.000 2.987 185 T HA 0.232 4.585 4.350 0.005 0.000 0.248 185 T C 0.994 175.830 174.700 0.226 0.000 0.997 185 T CA -0.287 61.937 62.100 0.207 0.000 1.013 185 T CB 0.308 69.258 68.868 0.136 0.000 1.077 185 T HN 0.217 nan 8.240 nan 0.000 0.483 186 R N 2.202 122.785 120.500 0.140 0.000 2.655 186 R HA 0.321 4.664 4.340 0.005 0.000 0.261 186 R C -3.016 173.290 176.300 0.011 0.000 1.624 186 R CA -1.529 54.657 56.100 0.144 0.000 1.655 186 R CB 1.304 31.672 30.300 0.113 0.000 1.356 186 R HN 0.341 nan 8.270 nan 0.000 0.684 187 P HA -0.044 nan 4.420 nan 0.000 0.265 187 P C -0.134 177.113 177.300 -0.089 0.000 1.193 187 P CA 0.239 63.271 63.100 -0.113 0.000 0.765 187 P CB 0.814 32.427 31.700 -0.144 0.000 0.823 188 D N 1.632 121.992 120.400 -0.066 0.000 2.355 188 D HA 0.036 4.679 4.640 0.005 0.000 0.218 188 D C 1.399 177.695 176.300 -0.007 0.000 1.004 188 D CA 0.698 54.691 54.000 -0.012 0.000 0.880 188 D CB -0.455 40.370 40.800 0.043 0.000 0.911 188 D HN 0.618 nan 8.370 nan 0.000 0.528 189 G N -0.063 108.720 108.800 -0.028 0.000 2.213 189 G HA2 -0.340 3.623 3.960 0.005 0.000 0.236 189 G HA3 -0.340 3.623 3.960 0.005 0.000 0.236 189 G C 1.197 176.101 174.900 0.007 0.000 0.991 189 G CA 0.692 45.779 45.100 -0.021 0.000 0.629 189 G HN 0.683 nan 8.290 nan 0.000 0.517 190 S N -1.045 114.677 115.700 0.036 0.000 2.496 190 S HA 0.544 5.017 4.470 0.005 0.000 0.224 190 S C 0.861 175.494 174.600 0.054 0.000 0.996 190 S CA 1.217 59.452 58.200 0.058 0.000 0.927 190 S CB 0.264 63.526 63.200 0.103 0.000 0.774 190 S HN 0.730 nan 8.310 nan 0.000 0.524 191 M N 2.515 122.135 119.600 0.034 0.000 2.386 191 M HA 0.352 4.835 4.480 0.005 0.000 0.293 191 M C -0.572 175.727 176.300 -0.002 0.000 1.120 191 M CA -0.413 54.898 55.300 0.019 0.000 0.909 191 M CB 2.286 34.898 32.600 0.019 0.000 1.661 191 M HN 0.307 nan 8.290 nan 0.000 0.452 192 T N 0.364 114.926 114.554 0.013 0.000 2.813 192 T HA 0.184 4.537 4.350 0.005 0.000 0.297 192 T C 0.806 175.538 174.700 0.052 0.000 1.036 192 T CA -0.350 61.774 62.100 0.041 0.000 1.044 192 T CB 0.527 69.429 68.868 0.056 0.000 0.993 192 T HN 0.637 nan 8.240 nan 0.000 0.535 193 F N 1.411 121.344 119.950 -0.027 0.000 2.095 193 F HA -0.029 4.501 4.527 0.005 0.000 0.298 193 F C 2.633 178.394 175.800 -0.066 0.000 1.104 193 F CA 1.945 59.927 58.000 -0.029 0.000 1.232 193 F CB -0.851 38.155 39.000 0.011 0.000 0.987 193 F HN 0.751 nan 8.300 nan 0.000 0.475 194 A N 0.004 122.966 122.820 0.237 0.000 1.908 194 A HA -0.247 4.077 4.320 0.005 0.000 0.218 194 A C 2.051 179.630 177.584 -0.008 0.000 1.181 194 A CA 2.064 54.173 52.037 0.121 0.000 0.627 194 A CB -0.912 18.149 19.000 0.102 0.000 0.818 194 A HN 0.585 nan 8.150 nan 0.000 0.445 195 E N -0.395 119.798 120.200 -0.011 0.000 2.072 195 E HA -0.067 4.286 4.350 0.005 0.000 0.191 195 E C 2.321 178.870 176.600 -0.085 0.000 0.985 195 E CA 0.926 57.310 56.400 -0.026 0.000 0.801 195 E CB -0.283 29.418 29.700 0.001 0.000 0.750 195 E HN 0.626 nan 8.360 nan 0.000 0.452 196 A N 1.950 124.671 122.820 -0.165 0.000 1.898 196 A HA -0.231 4.092 4.320 0.005 0.000 0.216 196 A C 2.090 179.476 177.584 -0.329 0.000 1.181 196 A CA 1.660 53.550 52.037 -0.245 0.000 0.620 196 A CB -0.424 18.374 19.000 -0.337 0.000 0.819 196 A HN 0.117 nan 8.150 nan 0.000 0.442 197 K N -0.484 119.643 120.400 -0.456 0.000 2.032 197 K HA -0.211 4.112 4.320 0.005 0.000 0.209 197 K C 1.673 178.002 176.600 -0.452 0.000 1.048 197 K CA 1.693 57.654 56.287 -0.544 0.000 0.927 197 K CB -0.218 31.989 32.500 -0.487 0.000 0.712 197 K HN 0.302 nan 8.250 nan 0.000 0.441 198 E N 0.567 120.651 120.200 -0.194 0.000 2.110 198 E HA -0.145 4.209 4.350 0.005 0.000 0.193 198 E C 1.959 178.573 176.600 0.023 0.000 0.988 198 E CA 1.233 57.619 56.400 -0.024 0.000 0.804 198 E CB -0.303 29.416 29.700 0.032 0.000 0.745 198 E HN 0.494 nan 8.360 nan 0.000 0.458 199 A N 0.918 123.730 122.820 -0.014 0.000 1.933 199 A HA -0.143 4.181 4.320 0.005 0.000 0.218 199 A C 2.243 179.874 177.584 0.079 0.000 1.175 199 A CA 1.162 53.233 52.037 0.057 0.000 0.628 199 A CB -0.523 18.505 19.000 0.046 0.000 0.814 199 A HN 0.250 nan 8.150 nan 0.000 0.444 200 L N -1.577 119.616 121.223 -0.049 0.000 2.056 200 L HA -0.105 4.238 4.340 0.005 0.000 0.207 200 L C 2.227 179.227 176.870 0.217 0.000 1.078 200 L CA 1.774 56.609 54.840 -0.008 0.000 0.749 200 L CB -0.680 41.281 42.059 -0.164 0.000 0.901 200 L HN 0.453 nan 8.230 nan 0.000 0.433 201 Y N -0.494 119.867 120.300 0.101 0.000 2.293 201 Y HA -0.180 4.374 4.550 0.006 0.000 0.291 201 Y C 2.488 178.450 175.900 0.102 0.000 1.137 201 Y CA 0.973 59.131 58.100 0.098 0.000 1.202 201 Y CB -1.089 37.413 38.460 0.071 0.000 0.990 201 Y HN 0.362 nan 8.280 nan 0.000 0.537 202 D N -0.959 119.599 120.400 0.264 0.000 2.149 202 D HA -0.262 4.381 4.640 0.005 0.000 0.198 202 D C 2.135 178.555 176.300 0.200 0.000 0.990 202 D CA 1.242 55.356 54.000 0.190 0.000 0.839 202 D CB -0.348 40.551 40.800 0.164 0.000 0.948 202 D HN 0.350 nan 8.370 nan 0.000 0.460 203 Y N 0.352 120.732 120.300 0.133 0.000 2.133 203 Y HA -0.029 4.525 4.550 0.005 0.000 0.287 203 Y C 2.023 177.982 175.900 0.099 0.000 1.134 203 Y CA 1.442 59.614 58.100 0.120 0.000 1.133 203 Y CB -0.218 38.332 38.460 0.150 0.000 0.987 203 Y HN -0.009 nan 8.280 nan 0.000 0.502 204 L N -0.426 120.954 121.223 0.261 0.000 2.109 204 L HA -0.174 4.169 4.340 0.005 0.000 0.207 204 L C 2.472 179.357 176.870 0.026 0.000 1.086 204 L CA 0.537 55.464 54.840 0.146 0.000 0.760 204 L CB -0.518 41.687 42.059 0.244 0.000 0.910 204 L HN 0.337 nan 8.230 nan 0.000 0.437 205 I N 1.275 121.870 120.570 0.041 0.000 2.163 205 I HA -0.197 3.976 4.170 0.005 0.000 0.243 205 I C -0.351 175.747 176.117 -0.033 0.000 1.085 205 I CA 2.110 63.406 61.300 -0.008 0.000 1.347 205 I CB -1.419 36.581 38.000 0.000 0.000 1.044 205 I HN 0.137 nan 8.210 nan 0.000 0.408 206 P HA -0.080 nan 4.420 nan 0.000 0.218 206 P C 2.088 179.341 177.300 -0.078 0.000 1.149 206 P CA 1.428 64.491 63.100 -0.062 0.000 0.817 206 P CB 0.033 31.688 31.700 -0.076 0.000 0.785 207 I N -1.367 119.136 120.570 -0.112 0.000 2.286 207 I HA -0.172 4.001 4.170 0.005 0.000 0.245 207 I C 2.250 178.330 176.117 -0.062 0.000 1.104 207 I CA 1.140 62.374 61.300 -0.111 0.000 1.397 207 I CB -0.466 37.432 38.000 -0.171 0.000 1.072 207 I HN -0.150 nan 8.210 nan 0.000 0.417 208 I N 0.723 121.266 120.570 -0.045 0.000 2.208 208 I HA -0.320 3.853 4.170 0.005 0.000 0.245 208 I C 2.635 178.734 176.117 -0.031 0.000 1.097 208 I CA 1.539 62.821 61.300 -0.030 0.000 1.363 208 I CB -0.367 37.617 38.000 -0.026 0.000 1.051 208 I HN 0.298 nan 8.210 nan 0.000 0.413 209 E N 0.813 120.992 120.200 -0.035 0.000 2.058 209 E HA -0.311 4.042 4.350 0.005 0.000 0.194 209 E C 2.200 178.782 176.600 -0.030 0.000 0.997 209 E CA 1.608 57.990 56.400 -0.030 0.000 0.801 209 E CB -0.011 29.671 29.700 -0.030 0.000 0.746 209 E HN 0.521 nan 8.360 nan 0.000 0.450 210 Q N -0.216 119.562 119.800 -0.036 0.000 2.084 210 Q HA -0.128 4.215 4.340 0.005 0.000 0.202 210 Q C 2.199 178.181 176.000 -0.030 0.000 0.978 210 Q CA 1.559 57.342 55.803 -0.035 0.000 0.844 210 Q CB -0.016 28.695 28.738 -0.044 0.000 0.898 210 Q HN 0.175 nan 8.270 nan 0.000 0.426 211 R N -0.265 120.217 120.500 -0.030 0.000 2.276 211 R HA 0.084 4.427 4.340 0.005 0.000 0.196 211 R C 1.966 178.254 176.300 -0.020 0.000 0.961 211 R CA 0.260 56.344 56.100 -0.026 0.000 1.024 211 R CB 0.178 30.462 30.300 -0.027 0.000 0.940 211 R HN 0.114 nan 8.270 nan 0.000 0.480 212 R N 0.063 120.551 120.500 -0.019 0.000 2.119 212 R HA -0.010 4.333 4.340 0.005 0.000 0.222 212 R C 2.034 178.325 176.300 -0.015 0.000 1.088 212 R CA 0.770 56.861 56.100 -0.015 0.000 0.984 212 R CB 0.132 30.424 30.300 -0.014 0.000 0.884 212 R HN 0.114 nan 8.270 nan 0.000 0.447 213 Q N 0.660 120.450 119.800 -0.017 0.000 2.083 213 Q HA -0.006 4.337 4.340 0.005 0.000 0.198 213 Q C 0.204 176.194 176.000 -0.016 0.000 0.969 213 Q CA 1.345 57.139 55.803 -0.016 0.000 0.838 213 Q CB 0.354 29.082 28.738 -0.017 0.000 0.900 213 Q HN 0.154 nan 8.270 nan 0.000 0.436 214 K N 0.811 121.200 120.400 -0.018 0.000 2.752 214 K HA 0.344 4.667 4.320 0.005 0.000 0.199 214 K C -2.633 173.956 176.600 -0.019 0.000 1.069 214 K CA -1.474 54.803 56.287 -0.017 0.000 1.033 214 K CB 1.833 34.322 32.500 -0.018 0.000 1.229 214 K HN -0.062 nan 8.250 nan 0.000 0.572 215 P HA 0.019 nan 4.420 nan 0.000 0.268 215 P C 0.149 177.438 177.300 -0.020 0.000 1.205 215 P CA -0.030 63.059 63.100 -0.018 0.000 0.771 215 P CB 1.103 32.794 31.700 -0.015 0.000 0.858 216 G N 0.795 109.581 108.800 -0.023 0.000 2.857 216 G HA2 0.405 4.368 3.960 0.005 0.000 0.217 216 G HA3 0.405 4.368 3.960 0.005 0.000 0.217 216 G C 0.154 175.038 174.900 -0.026 0.000 1.357 216 G CA -0.403 44.683 45.100 -0.024 0.000 1.033 216 G HN 0.371 nan 8.290 nan 0.000 0.571 217 T N 0.279 114.816 114.554 -0.029 0.000 3.054 217 T HA 0.187 4.540 4.350 0.005 0.000 0.255 217 T C 0.470 175.146 174.700 -0.040 0.000 1.035 217 T CA -0.009 62.073 62.100 -0.030 0.000 0.941 217 T CB -0.180 68.672 68.868 -0.027 0.000 1.026 217 T HN 0.663 nan 8.240 nan 0.000 0.533 218 D N 1.230 121.600 120.400 -0.049 0.000 2.371 218 D HA 0.307 4.951 4.640 0.005 0.000 0.242 218 D C 1.431 177.690 176.300 -0.068 0.000 1.218 218 D CA -0.235 53.723 54.000 -0.070 0.000 0.945 218 D CB 1.368 42.123 40.800 -0.076 0.000 1.137 218 D HN 0.052 nan 8.370 nan 0.000 0.464 219 A N 1.115 123.877 122.820 -0.097 0.000 1.940 219 A HA -0.155 4.168 4.320 0.005 0.000 0.219 219 A C 2.250 179.810 177.584 -0.041 0.000 1.176 219 A CA 1.038 53.031 52.037 -0.074 0.000 0.631 219 A CB -0.551 18.381 19.000 -0.113 0.000 0.814 219 A HN 0.636 nan 8.150 nan 0.000 0.446 220 I N -0.186 120.357 120.570 -0.046 0.000 2.286 220 I HA -0.132 4.041 4.170 0.005 0.000 0.245 220 I C 2.512 178.620 176.117 -0.015 0.000 1.104 220 I CA 1.516 62.806 61.300 -0.015 0.000 1.397 220 I CB -1.625 36.372 38.000 -0.006 0.000 1.072 220 I HN 0.207 nan 8.210 nan 0.000 0.417 221 S N 1.186 116.872 115.700 -0.024 0.000 2.370 221 S HA -0.105 4.368 4.470 0.005 0.000 0.226 221 S C 2.034 176.626 174.600 -0.014 0.000 1.033 221 S CA 1.062 59.250 58.200 -0.020 0.000 1.011 221 S CB -0.121 63.064 63.200 -0.025 0.000 0.852 221 S HN 0.255 nan 8.310 nan 0.000 0.457 222 I N 1.231 121.792 120.570 -0.015 0.000 2.252 222 I HA -0.079 4.094 4.170 0.005 0.000 0.245 222 I C 2.302 178.422 176.117 0.004 0.000 1.102 222 I CA 0.966 62.261 61.300 -0.008 0.000 1.385 222 I CB -1.532 36.461 38.000 -0.011 0.000 1.064 222 I HN 0.148 nan 8.210 nan 0.000 0.414 223 V N 1.408 121.327 119.914 0.009 0.000 2.295 223 V HA -0.229 3.894 4.120 0.005 0.000 0.246 223 V C 2.773 178.880 176.094 0.022 0.000 1.049 223 V CA 1.801 64.116 62.300 0.024 0.000 1.024 223 V CB -1.126 30.714 31.823 0.028 0.000 0.648 223 V HN 0.456 nan 8.190 nan 0.000 0.447 224 A N -0.114 122.711 122.820 0.009 0.000 2.067 224 A HA -0.135 4.188 4.320 0.005 0.000 0.219 224 A C 1.801 179.387 177.584 0.004 0.000 1.158 224 A CA 1.561 53.600 52.037 0.004 0.000 0.661 224 A CB -0.385 18.612 19.000 -0.006 0.000 0.801 224 A HN 0.616 nan 8.150 nan 0.000 0.452 225 N N -0.129 118.572 118.700 0.003 0.000 2.214 225 N HA 0.107 4.850 4.740 0.005 0.000 0.214 225 N C 0.737 176.249 175.510 0.004 0.000 1.132 225 N CA 0.530 53.581 53.050 0.001 0.000 0.856 225 N CB 0.549 39.033 38.487 -0.005 0.000 1.020 225 N HN 0.388 nan 8.380 nan 0.000 0.509 226 G N 0.284 109.091 108.800 0.013 0.000 2.634 226 G HA2 0.210 4.173 3.960 0.005 0.000 0.255 226 G HA3 0.210 4.173 3.960 0.005 0.000 0.255 226 G C -0.015 174.890 174.900 0.009 0.000 1.205 226 G CA -0.173 44.936 45.100 0.014 0.000 0.884 226 G HN -0.002 nan 8.290 nan 0.000 0.549 227 Q N -0.866 118.931 119.800 -0.004 0.000 2.306 227 Q HA 0.475 4.818 4.340 0.005 0.000 0.265 227 Q C -0.555 175.418 176.000 -0.044 0.000 1.022 227 Q CA -0.785 55.006 55.803 -0.021 0.000 0.853 227 Q CB 2.318 31.040 28.738 -0.027 0.000 1.327 227 Q HN 0.540 nan 8.270 nan 0.000 0.449 228 V N -0.271 119.591 119.914 -0.086 0.000 2.409 228 V HA 0.408 4.531 4.120 0.005 0.000 0.290 228 V C -0.259 175.718 176.094 -0.194 0.000 1.017 228 V CA -1.052 61.137 62.300 -0.186 0.000 0.841 228 V CB 1.104 32.704 31.823 -0.372 0.000 1.003 228 V HN 0.768 nan 8.190 nan 0.000 0.426 229 N N 3.761 122.366 118.700 -0.158 0.000 2.705 229 N HA -0.187 4.556 4.740 0.005 0.000 0.255 229 N C 1.320 176.778 175.510 -0.087 0.000 1.008 229 N CA 2.003 54.982 53.050 -0.118 0.000 0.742 229 N CB -1.193 37.214 38.487 -0.133 0.000 0.906 229 N HN 2.049 nan 8.380 nan 0.000 0.541 230 G N -1.776 106.982 108.800 -0.069 0.000 2.179 230 G HA2 -0.369 3.594 3.960 0.005 0.000 0.260 230 G HA3 -0.369 3.594 3.960 0.005 0.000 0.260 230 G C 0.068 174.943 174.900 -0.043 0.000 0.977 230 G CA 0.815 45.886 45.100 -0.049 0.000 0.641 230 G HN 0.898 nan 8.290 nan 0.000 0.533 231 R N -0.678 119.791 120.500 -0.052 0.000 2.854 231 R HA 0.799 5.142 4.340 0.005 0.000 0.271 231 R C -3.258 173.024 176.300 -0.029 0.000 0.996 231 R CA -2.651 53.426 56.100 -0.037 0.000 0.961 231 R CB 0.479 30.757 30.300 -0.037 0.000 1.182 231 R HN 0.064 nan 8.270 nan 0.000 0.479 232 P HA 0.092 nan 4.420 nan 0.000 0.271 232 P C -0.286 177.022 177.300 0.014 0.000 1.216 232 P CA -0.300 62.800 63.100 -0.002 0.000 0.776 232 P CB 0.530 32.231 31.700 0.001 0.000 0.881 233 I N 2.402 122.990 120.570 0.030 0.000 2.754 233 I HA 0.046 4.219 4.170 0.005 0.000 0.285 233 I C 0.884 177.033 176.117 0.053 0.000 1.166 233 I CA 0.286 61.629 61.300 0.072 0.000 1.417 233 I CB 0.718 38.773 38.000 0.092 0.000 1.382 233 I HN 0.422 nan 8.210 nan 0.000 0.588 234 T N 2.103 116.696 114.554 0.065 0.000 2.847 234 T HA 0.121 4.474 4.350 0.005 0.000 0.279 234 T C 1.020 175.727 174.700 0.011 0.000 0.984 234 T CA -0.193 61.926 62.100 0.032 0.000 0.988 234 T CB 1.597 70.483 68.868 0.031 0.000 1.040 234 T HN 0.646 nan 8.240 nan 0.000 0.528 235 S N -0.235 115.459 115.700 -0.009 0.000 2.368 235 S HA -0.163 4.310 4.470 0.005 0.000 0.225 235 S C 1.693 176.255 174.600 -0.063 0.000 1.030 235 S CA 1.845 60.026 58.200 -0.033 0.000 0.999 235 S CB -0.944 62.235 63.200 -0.035 0.000 0.844 235 S HN 0.920 nan 8.310 nan 0.000 0.459 236 D N 0.445 120.811 120.400 -0.057 0.000 2.123 236 D HA -0.125 4.518 4.640 0.005 0.000 0.196 236 D C 1.964 178.202 176.300 -0.102 0.000 0.992 236 D CA 1.586 55.531 54.000 -0.091 0.000 0.833 236 D CB -0.152 40.615 40.800 -0.055 0.000 0.954 236 D HN 0.570 nan 8.370 nan 0.000 0.455 237 E N -0.360 119.809 120.200 -0.051 0.000 2.076 237 E HA 0.001 4.354 4.350 0.005 0.000 0.190 237 E C 2.170 178.739 176.600 -0.053 0.000 0.979 237 E CA 0.742 57.107 56.400 -0.057 0.000 0.807 237 E CB -0.129 29.607 29.700 0.060 0.000 0.761 237 E HN 0.331 nan 8.360 nan 0.000 0.454 238 A N 1.965 124.772 122.820 -0.021 0.000 1.902 238 A HA -0.248 4.076 4.320 0.005 0.000 0.217 238 A C 2.082 179.639 177.584 -0.045 0.000 1.181 238 A CA 1.642 53.671 52.037 -0.013 0.000 0.623 238 A CB -0.409 18.589 19.000 -0.004 0.000 0.818 238 A HN 0.062 nan 8.150 nan 0.000 0.443 239 K N -0.375 119.964 120.400 -0.102 0.000 2.057 239 K HA -0.168 4.155 4.320 0.005 0.000 0.207 239 K C 2.226 178.752 176.600 -0.123 0.000 1.049 239 K CA 1.560 57.749 56.287 -0.164 0.000 0.931 239 K CB -0.180 32.109 32.500 -0.352 0.000 0.714 239 K HN 0.445 nan 8.250 nan 0.000 0.440 240 R N -0.128 120.298 120.500 -0.123 0.000 2.115 240 R HA 0.001 4.344 4.340 0.005 0.000 0.230 240 R C 2.409 178.728 176.300 0.033 0.000 1.111 240 R CA 1.513 57.645 56.100 0.055 0.000 0.976 240 R CB -0.113 30.185 30.300 -0.002 0.000 0.870 240 R HN 0.276 nan 8.270 nan 0.000 0.445 241 M N -0.588 118.987 119.600 -0.043 0.000 2.156 241 M HA -0.150 4.333 4.480 0.005 0.000 0.264 241 M C 2.303 178.561 176.300 -0.069 0.000 1.067 241 M CA 1.189 56.460 55.300 -0.048 0.000 1.131 241 M CB -0.178 32.416 32.600 -0.010 0.000 1.368 241 M HN 0.236 nan 8.290 nan 0.000 0.416 242 C N 0.515 119.795 119.300 -0.033 0.000 2.422 242 C HA -0.069 4.394 4.460 0.005 0.000 0.279 242 C C 2.868 177.799 174.990 -0.097 0.000 1.305 242 C CA 0.981 59.995 59.018 -0.007 0.000 1.757 242 C CB -1.822 25.946 27.740 0.046 0.000 1.962 242 C HN 0.756 nan 8.230 nan 0.000 0.499 243 G N 0.595 109.287 108.800 -0.181 0.000 2.446 243 G HA2 -0.229 3.734 3.960 0.005 0.000 0.217 243 G HA3 -0.229 3.734 3.960 0.005 0.000 0.217 243 G C 1.511 175.726 174.900 -1.142 0.000 1.168 243 G CA 1.116 45.869 45.100 -0.578 0.000 0.771 243 G HN 0.479 nan 8.290 nan 0.000 0.551 244 L N 0.585 121.162 121.223 -1.077 0.000 2.046 244 L HA 0.074 4.417 4.340 0.005 0.000 0.208 244 L C 2.693 179.363 176.870 -0.334 0.000 1.077 244 L CA 1.407 55.839 54.840 -0.680 0.000 0.747 244 L CB -0.504 41.412 42.059 -0.238 0.000 0.896 244 L HN 0.227 nan 8.230 nan 0.000 0.432 245 L N -1.287 119.815 121.223 -0.202 0.000 2.046 245 L HA -0.247 4.096 4.340 0.005 0.000 0.208 245 L C 2.615 179.304 176.870 -0.303 0.000 1.077 245 L CA 1.344 56.143 54.840 -0.069 0.000 0.747 245 L CB -0.643 41.511 42.059 0.158 0.000 0.896 245 L HN 0.329 nan 8.230 nan 0.000 0.432 246 L N -0.687 120.374 121.223 -0.270 0.000 2.017 246 L HA -0.220 4.123 4.340 0.005 0.000 0.208 246 L C 2.520 179.097 176.870 -0.490 0.000 1.073 246 L CA 1.098 55.679 54.840 -0.433 0.000 0.745 246 L CB -0.230 41.729 42.059 -0.168 0.000 0.894 246 L HN 0.054 nan 8.230 nan 0.000 0.432 247 V N -0.357 119.349 119.914 -0.347 0.000 2.343 247 V HA -0.216 3.908 4.120 0.005 0.000 0.247 247 V C 2.573 178.554 176.094 -0.189 0.000 1.051 247 V CA 1.912 64.093 62.300 -0.200 0.000 1.036 247 V CB -1.293 30.510 31.823 -0.034 0.000 0.654 247 V HN 0.601 nan 8.190 nan 0.000 0.451 248 G N 0.112 108.788 108.800 -0.207 0.000 2.418 248 G HA2 -0.162 3.801 3.960 0.005 0.000 0.217 248 G HA3 -0.162 3.801 3.960 0.005 0.000 0.217 248 G C 1.603 176.342 174.900 -0.269 0.000 1.158 248 G CA 0.959 45.965 45.100 -0.158 0.000 0.771 248 G HN 0.592 nan 8.290 nan 0.000 0.545 249 G N 0.181 108.616 108.800 -0.609 0.000 2.421 249 G HA2 0.031 3.994 3.960 0.005 0.000 0.217 249 G HA3 0.031 3.994 3.960 0.005 0.000 0.217 249 G C 1.480 176.112 174.900 -0.448 0.000 1.143 249 G CA 0.593 45.221 45.100 -0.787 0.000 0.784 249 G HN 0.348 nan 8.290 nan 0.000 0.541 250 L N -0.564 120.421 121.223 -0.397 0.000 2.590 250 L HA 0.376 4.719 4.340 0.005 0.000 0.227 250 L C 0.739 177.532 176.870 -0.128 0.000 1.099 250 L CA 0.678 55.385 54.840 -0.222 0.000 0.872 250 L CB 0.777 42.706 42.059 -0.216 0.000 1.088 250 L HN 0.075 nan 8.230 nan 0.000 0.479 251 D N -2.289 118.048 120.400 -0.105 0.000 2.712 251 D HA 0.098 4.741 4.640 0.005 0.000 0.300 251 D C 1.127 177.428 176.300 0.002 0.000 1.521 251 D CA 0.855 54.831 54.000 -0.040 0.000 0.790 251 D CB 0.551 41.337 40.800 -0.024 0.000 1.155 251 D HN 0.228 nan 8.370 nan 0.000 0.456 252 T N -4.164 110.394 114.554 0.007 0.000 3.463 252 T HA 0.077 4.430 4.350 0.005 0.000 0.203 252 T C 1.846 176.613 174.700 0.111 0.000 0.955 252 T CA 0.599 62.731 62.100 0.054 0.000 1.230 252 T CB -0.584 68.313 68.868 0.047 0.000 1.392 252 T HN -0.170 nan 8.240 nan 0.000 0.361 253 V N 2.519 122.500 119.914 0.112 0.000 2.380 253 V HA -0.175 3.948 4.120 0.005 0.000 0.251 253 V C 2.940 179.147 176.094 0.187 0.000 1.063 253 V CA 1.765 64.179 62.300 0.191 0.000 1.055 253 V CB -1.110 30.799 31.823 0.144 0.000 0.657 253 V HN 0.446 nan 8.190 nan 0.000 0.455 254 V N 0.846 120.811 119.914 0.087 0.000 2.278 254 V HA -0.325 3.798 4.120 0.005 0.000 0.251 254 V C 2.301 178.418 176.094 0.038 0.000 1.062 254 V CA 2.512 64.839 62.300 0.044 0.000 1.038 254 V CB -0.792 31.024 31.823 -0.011 0.000 0.646 254 V HN 0.636 nan 8.190 nan 0.000 0.447 255 N N -0.843 117.881 118.700 0.041 0.000 2.207 255 N HA -0.088 4.655 4.740 0.005 0.000 0.182 255 N C 1.771 177.263 175.510 -0.030 0.000 1.020 255 N CA 1.404 54.423 53.050 -0.050 0.000 0.858 255 N CB -0.369 38.125 38.487 0.012 0.000 0.991 255 N HN 0.545 nan 8.380 nan 0.000 0.427 256 F N 2.282 122.279 119.950 0.078 0.000 2.171 256 F HA -0.045 4.484 4.527 0.005 0.000 0.300 256 F C 2.113 177.990 175.800 0.129 0.000 1.090 256 F CA 0.929 59.042 58.000 0.189 0.000 1.293 256 F CB -0.163 38.918 39.000 0.134 0.000 1.013 256 F HN -0.094 nan 8.300 nan 0.000 0.486 257 L N -0.640 120.637 121.223 0.091 0.000 2.079 257 L HA -0.259 4.084 4.340 0.005 0.000 0.210 257 L C 2.515 179.366 176.870 -0.032 0.000 1.081 257 L CA 1.456 56.345 54.840 0.083 0.000 0.752 257 L CB -0.910 41.368 42.059 0.364 0.000 0.896 257 L HN 0.093 nan 8.230 nan 0.000 0.433 258 S N -0.598 115.074 115.700 -0.048 0.000 2.383 258 S HA -0.097 4.377 4.470 0.005 0.000 0.227 258 S C 1.749 176.092 174.600 -0.429 0.000 1.026 258 S CA 1.077 59.178 58.200 -0.165 0.000 0.981 258 S CB -0.269 62.827 63.200 -0.173 0.000 0.818 258 S HN 0.222 nan 8.310 nan 0.000 0.472 259 F N 2.137 121.830 119.950 -0.428 0.000 2.134 259 F HA -0.075 4.455 4.527 0.005 0.000 0.299 259 F C 2.748 178.000 175.800 -0.913 0.000 1.097 259 F CA 0.827 58.426 58.000 -0.668 0.000 1.264 259 F CB -0.985 37.620 39.000 -0.659 0.000 1.001 259 F HN 0.100 nan 8.300 nan 0.000 0.479 260 S N -0.477 114.829 115.700 -0.657 0.000 2.368 260 S HA -0.142 4.331 4.470 0.005 0.000 0.224 260 S C 2.097 176.487 174.600 -0.350 0.000 1.029 260 S CA 1.058 58.941 58.200 -0.528 0.000 0.988 260 S CB -0.206 62.706 63.200 -0.481 0.000 0.838 260 S HN 0.179 nan 8.310 nan 0.000 0.462 261 M N 1.257 120.560 119.600 -0.496 0.000 2.254 261 M HA 0.016 4.499 4.480 0.005 0.000 0.265 261 M C 2.164 178.224 176.300 -0.401 0.000 1.066 261 M CA 1.067 55.982 55.300 -0.642 0.000 1.123 261 M CB -1.162 30.540 32.600 -1.496 0.000 1.388 261 M HN 0.433 nan 8.290 nan 0.000 0.425 262 E N -0.026 119.966 120.200 -0.346 0.000 2.051 262 E HA -0.230 4.123 4.350 0.005 0.000 0.192 262 E C 2.022 178.540 176.600 -0.137 0.000 0.991 262 E CA 1.166 57.456 56.400 -0.184 0.000 0.799 262 E CB -0.215 29.423 29.700 -0.104 0.000 0.748 262 E HN 0.393 nan 8.360 nan 0.000 0.449 263 F N 1.333 121.087 119.950 -0.327 0.000 2.095 263 F HA -0.193 4.337 4.527 0.005 0.000 0.298 263 F C 1.978 177.686 175.800 -0.153 0.000 1.104 263 F CA 1.451 59.312 58.000 -0.233 0.000 1.232 263 F CB -0.131 38.685 39.000 -0.306 0.000 0.987 263 F HN -0.001 nan 8.300 nan 0.000 0.475 264 L N 0.084 121.169 121.223 -0.229 0.000 2.083 264 L HA -0.185 4.158 4.340 0.005 0.000 0.209 264 L C 2.814 179.411 176.870 -0.456 0.000 1.083 264 L CA 1.019 55.690 54.840 -0.282 0.000 0.752 264 L CB -1.158 40.909 42.059 0.014 0.000 0.899 264 L HN 0.292 nan 8.230 nan 0.000 0.433 265 A N 0.071 122.700 122.820 -0.320 0.000 1.972 265 A HA -0.191 4.132 4.320 0.005 0.000 0.219 265 A C 2.209 179.593 177.584 -0.334 0.000 1.169 265 A CA 1.514 53.320 52.037 -0.386 0.000 0.635 265 A CB -0.240 18.760 19.000 0.000 0.000 0.810 265 A HN 0.351 nan 8.150 nan 0.000 0.446 266 K N -0.141 120.075 120.400 -0.308 0.000 2.393 266 K HA 0.132 4.455 4.320 0.005 0.000 0.193 266 K C -0.395 176.018 176.600 -0.310 0.000 1.026 266 K CA 0.408 56.547 56.287 -0.247 0.000 1.064 266 K CB 0.401 32.802 32.500 -0.166 0.000 0.833 266 K HN 0.317 nan 8.250 nan 0.000 0.521 267 S N 1.606 117.036 115.700 -0.450 0.000 2.259 267 S HA 0.210 4.683 4.470 0.005 0.000 0.181 267 S C -2.370 172.087 174.600 -0.238 0.000 1.589 267 S CA -1.047 56.932 58.200 -0.368 0.000 1.234 267 S CB 1.394 64.201 63.200 -0.654 0.000 1.119 267 S HN -0.066 nan 8.310 nan 0.000 0.458 268 P HA -0.204 nan 4.420 nan 0.000 0.216 268 P C 1.721 178.974 177.300 -0.079 0.000 1.150 268 P CA 1.157 64.168 63.100 -0.148 0.000 0.843 268 P CB 0.156 31.785 31.700 -0.118 0.000 0.787 269 E N -0.444 119.717 120.200 -0.066 0.000 2.085 269 E HA -0.244 4.109 4.350 0.005 0.000 0.194 269 E C 1.722 178.268 176.600 -0.090 0.000 0.994 269 E CA 1.745 58.093 56.400 -0.087 0.000 0.801 269 E CB -1.578 28.044 29.700 -0.131 0.000 0.743 269 E HN 0.422 nan 8.360 nan 0.000 0.453 270 H N 0.790 119.832 119.070 -0.048 0.000 2.428 270 H HA 0.133 4.693 4.556 0.006 0.000 0.296 270 H C 2.367 177.813 175.328 0.196 0.000 1.062 270 H CA 1.590 57.685 56.048 0.079 0.000 1.350 270 H CB 0.052 29.852 29.762 0.064 0.000 1.403 270 H HN 0.106 nan 8.280 nan 0.000 0.533 271 R N 0.146 120.743 120.500 0.162 0.000 2.073 271 R HA -0.171 4.172 4.340 0.005 0.000 0.234 271 R C 2.173 178.537 176.300 0.107 0.000 1.134 271 R CA 1.421 57.590 56.100 0.116 0.000 0.952 271 R CB -0.189 30.101 30.300 -0.016 0.000 0.850 271 R HN 0.249 nan 8.270 nan 0.000 0.433 272 Q N 1.162 120.997 119.800 0.058 0.000 2.124 272 Q HA -0.183 4.161 4.340 0.005 0.000 0.202 272 Q C 1.795 177.835 176.000 0.068 0.000 0.977 272 Q CA 1.699 57.529 55.803 0.044 0.000 0.850 272 Q CB -0.109 28.635 28.738 0.010 0.000 0.901 272 Q HN 0.357 nan 8.270 nan 0.000 0.429 273 E N -0.644 119.613 120.200 0.095 0.000 2.058 273 E HA -0.192 4.161 4.350 0.005 0.000 0.194 273 E C 1.706 178.396 176.600 0.151 0.000 0.997 273 E CA 1.321 57.799 56.400 0.130 0.000 0.801 273 E CB -0.134 29.677 29.700 0.185 0.000 0.746 273 E HN 0.426 nan 8.360 nan 0.000 0.450 274 L N 0.272 121.602 121.223 0.179 0.000 2.240 274 L HA -0.063 4.280 4.340 0.005 0.000 0.211 274 L C 2.382 179.299 176.870 0.078 0.000 1.106 274 L CA 0.309 55.216 54.840 0.112 0.000 0.793 274 L CB -0.168 41.950 42.059 0.097 0.000 0.927 274 L HN 0.213 nan 8.230 nan 0.000 0.446 275 I N -0.092 120.526 120.570 0.080 0.000 2.233 275 I HA -0.233 3.940 4.170 0.005 0.000 0.243 275 I C 2.393 178.536 176.117 0.045 0.000 1.093 275 I CA 1.334 62.668 61.300 0.057 0.000 1.380 275 I CB -0.107 37.925 38.000 0.053 0.000 1.067 275 I HN 0.218 nan 8.210 nan 0.000 0.413 276 E N 0.601 120.829 120.200 0.048 0.000 2.107 276 E HA -0.075 4.278 4.350 0.005 0.000 0.191 276 E C 0.578 177.202 176.600 0.040 0.000 0.982 276 E CA 0.748 57.171 56.400 0.039 0.000 0.809 276 E CB 0.149 29.871 29.700 0.036 0.000 0.756 276 E HN 0.396 nan 8.360 nan 0.000 0.459 277 R N 0.793 121.324 120.500 0.050 0.000 2.564 277 R HA 0.145 4.488 4.340 0.005 0.000 0.282 277 R C -2.139 174.187 176.300 0.043 0.000 1.573 277 R CA -1.126 55.002 56.100 0.047 0.000 1.588 277 R CB 1.034 31.369 30.300 0.057 0.000 1.154 277 R HN 0.033 nan 8.270 nan 0.000 0.606 278 P HA -0.219 nan 4.420 nan 0.000 0.225 278 P C 0.855 178.167 177.300 0.020 0.000 1.148 278 P CA 1.108 64.224 63.100 0.027 0.000 0.779 278 P CB 0.385 32.101 31.700 0.026 0.000 0.780 279 E N 1.301 121.516 120.200 0.024 0.000 2.333 279 E HA -0.184 4.169 4.350 0.005 0.000 0.198 279 E C 1.563 178.174 176.600 0.018 0.000 1.007 279 E CA 0.897 57.311 56.400 0.023 0.000 0.845 279 E CB -0.686 29.029 29.700 0.026 0.000 0.766 279 E HN 0.311 nan 8.360 nan 0.000 0.507 280 R N 0.181 120.690 120.500 0.015 0.000 2.299 280 R HA 0.228 4.571 4.340 0.005 0.000 0.197 280 R C 2.343 178.601 176.300 -0.070 0.000 0.971 280 R CA 0.213 56.314 56.100 0.001 0.000 1.030 280 R CB -0.152 30.172 30.300 0.039 0.000 0.932 280 R HN 0.226 nan 8.270 nan 0.000 0.477 281 I N 1.485 122.021 120.570 -0.057 0.000 2.163 281 I HA -0.207 3.966 4.170 0.005 0.000 0.243 281 I C -0.799 175.278 176.117 -0.066 0.000 1.085 281 I CA 1.415 62.663 61.300 -0.086 0.000 1.347 281 I CB -0.985 36.999 38.000 -0.027 0.000 1.044 281 I HN 0.038 nan 8.210 nan 0.000 0.408 282 P HA -0.186 nan 4.420 nan 0.000 0.215 282 P C 1.463 178.768 177.300 0.008 0.000 1.153 282 P CA 1.859 64.969 63.100 0.016 0.000 0.853 282 P CB -0.022 31.697 31.700 0.032 0.000 0.788 283 A N -0.169 122.648 122.820 -0.005 0.000 1.930 283 A HA -0.075 4.249 4.320 0.005 0.000 0.217 283 A C 2.306 179.871 177.584 -0.031 0.000 1.175 283 A CA 1.920 53.967 52.037 0.016 0.000 0.627 283 A CB -1.580 17.447 19.000 0.045 0.000 0.815 283 A HN 0.183 nan 8.150 nan 0.000 0.443 284 A N -0.842 121.838 122.820 -0.234 0.000 1.902 284 A HA -0.232 4.092 4.320 0.005 0.000 0.217 284 A C 2.409 179.880 177.584 -0.189 0.000 1.181 284 A CA 1.728 53.404 52.037 -0.602 0.000 0.623 284 A CB -1.509 16.729 19.000 -1.270 0.000 0.818 284 A HN 0.905 nan 8.150 nan 0.000 0.443 285 C N -0.576 118.682 119.300 -0.070 0.000 2.398 285 C HA -0.161 4.302 4.460 0.005 0.000 0.276 285 C C 2.588 177.632 174.990 0.090 0.000 1.222 285 C CA 1.963 61.026 59.018 0.075 0.000 1.746 285 C CB -1.106 26.688 27.740 0.091 0.000 2.039 285 C HN 0.688 nan 8.230 nan 0.000 0.470 286 E N 0.529 120.770 120.200 0.069 0.000 2.106 286 E HA -0.177 4.176 4.350 0.005 0.000 0.192 286 E C 2.054 178.684 176.600 0.051 0.000 0.984 286 E CA 1.783 58.230 56.400 0.079 0.000 0.806 286 E CB -0.349 29.428 29.700 0.128 0.000 0.750 286 E HN 0.798 nan 8.360 nan 0.000 0.458 287 E N -0.202 120.054 120.200 0.092 0.000 2.152 287 E HA -0.076 4.278 4.350 0.005 0.000 0.192 287 E C 1.831 178.456 176.600 0.042 0.000 0.983 287 E CA 0.876 57.330 56.400 0.090 0.000 0.818 287 E CB -0.226 29.602 29.700 0.213 0.000 0.758 287 E HN 0.333 nan 8.360 nan 0.000 0.467 288 L N -0.016 121.296 121.223 0.149 0.000 2.093 288 L HA -0.084 4.259 4.340 0.005 0.000 0.208 288 L C 2.398 179.480 176.870 0.353 0.000 1.085 288 L CA 0.676 55.674 54.840 0.264 0.000 0.755 288 L CB -0.338 41.948 42.059 0.377 0.000 0.904 288 L HN 0.204 nan 8.230 nan 0.000 0.435 289 L N -0.499 120.797 121.223 0.122 0.000 2.131 289 L HA -0.210 4.134 4.340 0.005 0.000 0.210 289 L C 2.843 179.453 176.870 -0.434 0.000 1.092 289 L CA 1.111 55.756 54.840 -0.325 0.000 0.759 289 L CB -0.415 41.274 42.059 -0.618 0.000 0.903 289 L HN 0.260 nan 8.230 nan 0.000 0.435 290 R N 0.151 120.444 120.500 -0.345 0.000 2.057 290 R HA -0.176 4.167 4.340 0.005 0.000 0.229 290 R C 2.480 178.597 176.300 -0.306 0.000 1.136 290 R CA 1.312 57.232 56.100 -0.300 0.000 0.952 290 R CB -0.072 30.149 30.300 -0.132 0.000 0.848 290 R HN 0.060 nan 8.270 nan 0.000 0.430 291 R N -0.046 120.224 120.500 -0.384 0.000 2.092 291 R HA -0.059 4.284 4.340 0.005 0.000 0.231 291 R C 0.662 176.393 176.300 -0.949 0.000 1.119 291 R CA 1.565 57.238 56.100 -0.711 0.000 0.970 291 R CB -0.191 29.513 30.300 -0.994 0.000 0.864 291 R HN 0.257 nan 8.270 nan 0.000 0.440 292 F N 0.206 120.047 119.950 -0.182 0.000 2.850 292 F HA 0.400 4.930 4.527 0.005 0.000 0.306 292 F C 0.450 176.132 175.800 -0.196 0.000 1.162 292 F CA -0.554 57.279 58.000 -0.278 0.000 1.327 292 F CB 0.286 39.124 39.000 -0.270 0.000 0.953 292 F HN -0.127 nan 8.300 nan 0.000 0.507 293 S N 1.782 117.373 115.700 -0.180 0.000 2.558 293 S HA 0.170 4.643 4.470 0.005 0.000 0.287 293 S C 0.849 175.272 174.600 -0.296 0.000 1.321 293 S CA 0.073 58.120 58.200 -0.256 0.000 1.048 293 S CB 0.476 63.489 63.200 -0.312 0.000 0.844 293 S HN 0.562 nan 8.310 nan 0.000 0.512 294 L N 2.128 123.196 121.223 -0.259 0.000 3.689 294 L HA 0.572 4.915 4.340 0.005 0.000 0.344 294 L C -0.886 175.833 176.870 -0.253 0.000 1.221 294 L CA -0.560 54.140 54.840 -0.234 0.000 1.171 294 L CB 0.240 42.319 42.059 0.033 0.000 1.540 294 L HN 0.338 nan 8.230 nan 0.000 0.631 295 V N 1.894 121.644 119.914 -0.274 0.000 2.547 295 V HA 0.846 4.969 4.120 0.005 0.000 0.299 295 V C 0.240 176.145 176.094 -0.315 0.000 1.040 295 V CA 0.033 62.190 62.300 -0.240 0.000 0.913 295 V CB 1.519 33.250 31.823 -0.153 0.000 0.992 295 V HN 0.333 nan 8.190 nan 0.000 0.449 296 A N 3.412 126.055 122.820 -0.295 0.000 2.679 296 A HA 0.682 5.005 4.320 0.005 0.000 0.288 296 A C -0.649 176.838 177.584 -0.163 0.000 1.160 296 A CA -0.636 51.262 52.037 -0.232 0.000 0.763 296 A CB 0.571 19.358 19.000 -0.354 0.000 1.270 296 A HN 0.850 nan 8.150 nan 0.000 0.417 297 D N 1.467 121.819 120.400 -0.080 0.000 2.607 297 D HA 0.863 5.506 4.640 0.005 0.000 0.253 297 D C 0.562 176.895 176.300 0.055 0.000 1.171 297 D CA 0.085 54.039 54.000 -0.077 0.000 1.084 297 D CB 0.989 41.757 40.800 -0.053 0.000 1.203 297 D HN 0.876 nan 8.370 nan 0.000 0.629 298 G N -1.910 106.933 108.800 0.072 0.000 2.510 298 G HA2 0.538 4.501 3.960 0.005 0.000 0.277 298 G HA3 0.538 4.501 3.960 0.005 0.000 0.277 298 G C -1.197 173.733 174.900 0.049 0.000 1.223 298 G CA -0.736 44.386 45.100 0.037 0.000 0.887 298 G HN 0.471 nan 8.290 nan 0.000 0.485 299 R N -1.238 119.284 120.500 0.036 0.000 2.795 299 R HA 0.626 4.969 4.340 0.005 0.000 0.268 299 R C -1.484 174.898 176.300 0.136 0.000 1.041 299 R CA -0.709 55.448 56.100 0.095 0.000 0.927 299 R CB 1.636 32.019 30.300 0.140 0.000 1.235 299 R HN 0.624 nan 8.270 nan 0.000 0.463 300 I N 1.454 122.110 120.570 0.143 0.000 2.509 300 I HA 0.283 4.456 4.170 0.005 0.000 0.293 300 I C -0.560 175.634 176.117 0.128 0.000 1.020 300 I CA -1.063 60.323 61.300 0.144 0.000 1.088 300 I CB 1.321 39.378 38.000 0.096 0.000 1.267 300 I HN 0.240 nan 8.210 nan 0.000 0.430 301 L N 6.325 127.627 121.223 0.131 0.000 2.455 301 L HA 0.101 4.444 4.340 0.005 0.000 0.272 301 L C 1.536 178.405 176.870 -0.003 0.000 1.174 301 L CA 0.511 55.361 54.840 0.017 0.000 0.869 301 L CB 1.018 43.118 42.059 0.067 0.000 1.130 301 L HN 0.794 nan 8.230 nan 0.000 0.474 302 T N -1.747 112.764 114.554 -0.072 0.000 3.081 302 T HA 0.082 4.435 4.350 0.005 0.000 0.255 302 T C 0.700 175.373 174.700 -0.046 0.000 1.113 302 T CA 0.379 62.446 62.100 -0.054 0.000 1.082 302 T CB 0.160 68.971 68.868 -0.095 0.000 0.939 302 T HN 0.626 nan 8.240 nan 0.000 0.506 303 S N -0.193 115.486 115.700 -0.035 0.000 2.615 303 S HA 0.477 4.950 4.470 0.005 0.000 0.269 303 S C -2.012 172.608 174.600 0.034 0.000 1.161 303 S CA -1.133 57.068 58.200 0.001 0.000 0.817 303 S CB 1.093 64.292 63.200 -0.001 0.000 1.131 303 S HN 0.045 nan 8.310 nan 0.000 0.467 304 D N 1.046 121.470 120.400 0.040 0.000 2.443 304 D HA 0.430 5.073 4.640 0.005 0.000 0.239 304 D C -0.895 175.483 176.300 0.129 0.000 1.136 304 D CA 1.062 55.093 54.000 0.052 0.000 0.879 304 D CB 0.060 40.873 40.800 0.023 0.000 1.195 304 D HN 0.532 nan 8.370 nan 0.000 0.443 305 Y N 0.504 120.749 120.300 -0.091 0.000 2.390 305 Y HA 0.161 4.713 4.550 0.004 0.000 0.324 305 Y C -1.221 174.618 175.900 -0.102 0.000 1.151 305 Y CA -0.884 57.118 58.100 -0.164 0.000 1.053 305 Y CB 1.165 39.406 38.460 -0.364 0.000 1.277 305 Y HN 0.258 nan 8.280 nan 0.000 0.432 306 E N 5.978 125.928 120.200 -0.417 0.000 2.130 306 E HA 0.311 4.664 4.350 0.005 0.000 0.284 306 E C -1.657 174.544 176.600 -0.666 0.000 1.018 306 E CA -0.393 55.767 56.400 -0.399 0.000 0.817 306 E CB 1.207 30.779 29.700 -0.214 0.000 1.078 306 E HN 0.377 nan 8.360 nan 0.000 0.396 307 F N 3.577 123.154 119.950 -0.621 0.000 2.499 307 F HA 0.203 4.732 4.527 0.004 0.000 0.333 307 F C -0.004 175.718 175.800 -0.131 0.000 1.138 307 F CA -0.687 57.041 58.000 -0.454 0.000 0.945 307 F CB 0.435 39.283 39.000 -0.253 0.000 1.181 307 F HN 0.554 nan 8.300 nan 0.000 0.435 308 H N 4.118 122.852 119.070 -0.560 0.000 2.626 308 H HA -0.195 4.364 4.556 0.005 0.000 0.317 308 H C 1.401 176.579 175.328 -0.249 0.000 1.140 308 H CA 1.090 56.873 56.048 -0.441 0.000 1.134 308 H CB -1.056 28.360 29.762 -0.578 0.000 1.486 308 H HN 1.188 nan 8.280 nan 0.000 0.417 309 G N -1.046 107.664 108.800 -0.149 0.000 2.162 309 G HA2 -0.313 3.650 3.960 0.005 0.000 0.260 309 G HA3 -0.313 3.650 3.960 0.005 0.000 0.260 309 G C 0.249 175.116 174.900 -0.055 0.000 0.976 309 G CA 0.333 45.381 45.100 -0.086 0.000 0.655 309 G HN 0.478 nan 8.290 nan 0.000 0.533 310 V N 1.030 120.888 119.914 -0.092 0.000 2.459 310 V HA 0.420 4.543 4.120 0.005 0.000 0.295 310 V C 0.411 176.424 176.094 -0.135 0.000 1.029 310 V CA -0.750 61.486 62.300 -0.107 0.000 0.874 310 V CB 1.816 33.514 31.823 -0.209 0.000 0.985 310 V HN 0.369 nan 8.190 nan 0.000 0.438 311 Q N 4.843 124.618 119.800 -0.041 0.000 2.344 311 Q HA 0.447 4.791 4.340 0.005 0.000 0.253 311 Q C -0.940 175.110 176.000 0.084 0.000 1.050 311 Q CA -0.036 55.776 55.803 0.015 0.000 0.912 311 Q CB 0.862 29.654 28.738 0.090 0.000 1.258 311 Q HN 0.567 nan 8.270 nan 0.000 0.443 312 L N 2.326 123.541 121.223 -0.013 0.000 2.343 312 L HA 0.512 4.855 4.340 0.005 0.000 0.275 312 L C -0.005 176.930 176.870 0.109 0.000 1.056 312 L CA -0.671 54.219 54.840 0.084 0.000 0.804 312 L CB 1.071 43.093 42.059 -0.061 0.000 1.203 312 L HN 0.413 nan 8.230 nan 0.000 0.440 313 K N 2.097 122.580 120.400 0.139 0.000 2.203 313 K HA 0.285 4.608 4.320 0.005 0.000 0.251 313 K C -0.498 176.140 176.600 0.063 0.000 0.944 313 K CA -0.876 55.388 56.287 -0.039 0.000 0.829 313 K CB 1.728 34.000 32.500 -0.381 0.000 1.125 313 K HN 0.420 nan 8.250 nan 0.000 0.430 314 K N 1.701 122.117 120.400 0.027 0.000 2.530 314 K HA -0.079 4.245 4.320 0.005 0.000 0.280 314 K C 0.563 177.207 176.600 0.073 0.000 1.004 314 K CA 1.787 58.100 56.287 0.043 0.000 1.071 314 K CB -0.100 32.411 32.500 0.019 0.000 0.876 314 K HN 0.841 nan 8.250 nan 0.000 0.487 315 G N 3.057 111.916 108.800 0.099 0.000 2.241 315 G HA2 -0.222 3.741 3.960 0.005 0.000 0.244 315 G HA3 -0.222 3.741 3.960 0.005 0.000 0.244 315 G C -0.384 174.634 174.900 0.197 0.000 0.998 315 G CA 0.140 45.313 45.100 0.122 0.000 0.621 315 G HN 0.729 nan 8.290 nan 0.000 0.519 316 D N 1.770 122.339 120.400 0.283 0.000 2.443 316 D HA 0.394 5.037 4.640 0.005 0.000 0.239 316 D C 0.925 177.464 176.300 0.399 0.000 1.136 316 D CA 0.514 54.789 54.000 0.458 0.000 0.879 316 D CB 0.523 41.778 40.800 0.757 0.000 1.195 316 D HN 0.537 nan 8.370 nan 0.000 0.443 317 Q N 0.898 120.915 119.800 0.361 0.000 2.230 317 Q HA 0.560 4.903 4.340 0.005 0.000 0.248 317 Q C -0.251 175.970 176.000 0.368 0.000 0.915 317 Q CA -0.477 55.486 55.803 0.266 0.000 0.900 317 Q CB 2.243 31.057 28.738 0.127 0.000 1.229 317 Q HN 0.469 nan 8.270 nan 0.000 0.439 318 I N 2.699 123.438 120.570 0.283 0.000 2.478 318 I HA 0.238 4.411 4.170 0.005 0.000 0.287 318 I C -1.559 174.619 176.117 0.101 0.000 1.042 318 I CA -1.092 60.380 61.300 0.287 0.000 1.067 318 I CB 1.159 39.328 38.000 0.282 0.000 1.233 318 I HN 0.503 nan 8.210 nan 0.000 0.431 319 L N 8.335 129.628 121.223 0.117 0.000 2.331 319 L HA 0.406 4.749 4.340 0.005 0.000 0.278 319 L C -1.104 175.779 176.870 0.022 0.000 1.106 319 L CA 0.307 55.168 54.840 0.034 0.000 0.824 319 L CB 0.788 42.885 42.059 0.063 0.000 1.142 319 L HN 0.558 nan 8.230 nan 0.000 0.443 320 L N 7.511 128.716 121.223 -0.030 0.000 2.495 320 L HA 0.389 4.732 4.340 0.005 0.000 0.248 320 L C -2.239 174.683 176.870 0.085 0.000 1.229 320 L CA -1.660 53.118 54.840 -0.104 0.000 0.942 320 L CB 0.948 42.668 42.059 -0.566 0.000 1.242 320 L HN 0.491 nan 8.230 nan 0.000 0.484 321 P HA 0.094 nan 4.420 nan 0.000 0.269 321 P C 0.259 177.549 177.300 -0.016 0.000 1.252 321 P CA -0.050 63.056 63.100 0.011 0.000 0.780 321 P CB 0.966 32.691 31.700 0.042 0.000 0.829 322 Q N 3.232 123.018 119.800 -0.022 0.000 2.152 322 Q HA -0.229 4.114 4.340 0.005 0.000 0.206 322 Q C 1.930 177.847 176.000 -0.138 0.000 0.985 322 Q CA 2.062 57.830 55.803 -0.058 0.000 0.863 322 Q CB -0.771 27.897 28.738 -0.117 0.000 0.904 322 Q HN 0.594 nan 8.270 nan 0.000 0.422 323 M N -1.397 118.058 119.600 -0.242 0.000 2.202 323 M HA -0.156 4.327 4.480 0.005 0.000 0.262 323 M C 1.637 177.812 176.300 -0.208 0.000 1.063 323 M CA 1.699 56.821 55.300 -0.296 0.000 1.097 323 M CB -0.493 31.821 32.600 -0.477 0.000 1.382 323 M HN 0.135 nan 8.290 nan 0.000 0.413 324 L N 0.318 121.454 121.223 -0.145 0.000 2.240 324 L HA -0.039 4.304 4.340 0.005 0.000 0.211 324 L C 2.627 179.448 176.870 -0.081 0.000 1.106 324 L CA 0.516 55.302 54.840 -0.090 0.000 0.793 324 L CB -0.431 41.602 42.059 -0.042 0.000 0.927 324 L HN 0.387 nan 8.230 nan 0.000 0.446 325 S N 0.400 116.057 115.700 -0.072 0.000 2.359 325 S HA -0.160 4.313 4.470 0.005 0.000 0.224 325 S C 1.967 176.530 174.600 -0.061 0.000 1.035 325 S CA 1.507 59.668 58.200 -0.065 0.000 1.018 325 S CB -0.621 62.542 63.200 -0.062 0.000 0.876 325 S HN 0.593 nan 8.310 nan 0.000 0.448 326 G N 0.825 109.591 108.800 -0.056 0.000 2.534 326 G HA2 0.022 3.985 3.960 0.005 0.000 0.217 326 G HA3 0.022 3.985 3.960 0.005 0.000 0.217 326 G C 1.162 176.013 174.900 -0.082 0.000 1.128 326 G CA 0.193 45.265 45.100 -0.045 0.000 0.784 326 G HN 0.443 nan 8.290 nan 0.000 0.542 327 L N 0.201 121.363 121.223 -0.102 0.000 2.509 327 L HA 0.152 4.495 4.340 0.005 0.000 0.222 327 L C 0.655 177.479 176.870 -0.076 0.000 1.123 327 L CA -0.244 54.533 54.840 -0.105 0.000 0.856 327 L CB -0.002 41.988 42.059 -0.115 0.000 0.985 327 L HN 0.032 nan 8.230 nan 0.000 0.456 328 D N 1.575 121.934 120.400 -0.069 0.000 2.401 328 D HA -0.080 4.563 4.640 0.005 0.000 0.254 328 D C 1.389 177.659 176.300 -0.051 0.000 1.192 328 D CA 0.061 54.024 54.000 -0.061 0.000 0.885 328 D CB 1.023 41.784 40.800 -0.064 0.000 1.147 328 D HN 0.219 nan 8.370 nan 0.000 0.478 329 E N 4.638 124.811 120.200 -0.045 0.000 2.267 329 E HA -0.236 4.117 4.350 0.005 0.000 0.197 329 E C 1.047 177.628 176.600 -0.032 0.000 0.998 329 E CA 0.860 57.239 56.400 -0.035 0.000 0.830 329 E CB -0.211 29.471 29.700 -0.030 0.000 0.751 329 E HN 0.549 nan 8.360 nan 0.000 0.491 330 R N 0.371 120.848 120.500 -0.038 0.000 2.280 330 R HA 0.054 4.398 4.340 0.005 0.000 0.207 330 R C 1.868 178.148 176.300 -0.033 0.000 1.043 330 R CA 0.944 57.023 56.100 -0.035 0.000 1.006 330 R CB 0.094 30.369 30.300 -0.042 0.000 0.885 330 R HN 0.324 nan 8.270 nan 0.000 0.467 331 E N -0.293 119.885 120.200 -0.036 0.000 2.290 331 E HA 0.117 4.470 4.350 0.005 0.000 0.199 331 E C -0.101 176.485 176.600 -0.023 0.000 0.912 331 E CA 0.267 56.647 56.400 -0.032 0.000 0.924 331 E CB 0.560 30.236 29.700 -0.041 0.000 0.901 331 E HN 0.202 nan 8.360 nan 0.000 0.487 332 N N 0.539 119.225 118.700 -0.024 0.000 2.454 332 N HA 0.307 5.050 4.740 0.005 0.000 0.291 332 N C -1.095 174.407 175.510 -0.013 0.000 1.079 332 N CA -0.184 52.856 53.050 -0.015 0.000 0.893 332 N CB 2.178 40.653 38.487 -0.020 0.000 1.512 332 N HN -0.027 nan 8.380 nan 0.000 0.497 333 A N 0.475 123.294 122.820 -0.001 0.000 2.483 333 A HA 0.238 4.562 4.320 0.005 0.000 0.238 333 A C 0.756 178.349 177.584 0.014 0.000 1.070 333 A CA -0.008 52.031 52.037 0.002 0.000 0.770 333 A CB -0.183 18.821 19.000 0.007 0.000 1.008 333 A HN 0.974 nan 8.150 nan 0.000 0.497 334 C N 1.627 120.933 119.300 0.010 0.000 3.563 334 C HA -0.098 4.365 4.460 0.005 0.000 0.284 334 C C -0.490 174.519 174.990 0.032 0.000 1.356 334 C CA 0.040 59.073 59.018 0.024 0.000 2.166 334 C CB -2.351 25.414 27.740 0.041 0.000 1.399 334 C HN 0.850 nan 8.230 nan 0.000 0.583 335 P HA -0.155 nan 4.420 nan 0.000 0.222 335 P C 1.412 178.663 177.300 -0.082 0.000 1.147 335 P CA 1.447 64.518 63.100 -0.047 0.000 0.790 335 P CB 0.021 31.685 31.700 -0.059 0.000 0.780 336 M N -1.435 118.135 119.600 -0.050 0.000 2.595 336 M HA 0.031 4.514 4.480 0.005 0.000 0.248 336 M C 0.732 177.007 176.300 -0.042 0.000 1.119 336 M CA 0.308 55.560 55.300 -0.079 0.000 1.079 336 M CB -1.600 30.979 32.600 -0.036 0.000 1.472 336 M HN 0.038 nan 8.290 nan 0.000 0.501 337 H N 0.500 119.515 119.070 -0.093 0.000 2.646 337 H HA 0.337 4.896 4.556 0.005 0.000 0.325 337 H C -0.980 174.279 175.328 -0.114 0.000 1.075 337 H CA -0.289 55.721 56.048 -0.062 0.000 1.421 337 H CB 0.784 30.532 29.762 -0.024 0.000 1.461 337 H HN -0.181 nan 8.280 nan 0.000 0.525 338 V N 6.041 125.605 119.914 -0.583 0.000 2.385 338 V HA 0.125 4.248 4.120 0.005 0.000 0.269 338 V C -0.040 175.623 176.094 -0.719 0.000 1.043 338 V CA -0.252 61.673 62.300 -0.624 0.000 0.906 338 V CB 0.779 32.129 31.823 -0.788 0.000 0.995 338 V HN 0.815 nan 8.190 nan 0.000 0.467 339 D N 4.314 124.439 120.400 -0.459 0.000 2.440 339 D HA 0.339 4.982 4.640 0.005 0.000 0.252 339 D C 0.461 176.767 176.300 0.010 0.000 1.180 339 D CA -0.576 53.276 54.000 -0.247 0.000 0.894 339 D CB 1.043 41.785 40.800 -0.098 0.000 1.111 339 D HN 0.225 nan 8.370 nan 0.000 0.544 340 F N 1.457 121.445 119.950 0.064 0.000 2.408 340 F HA -0.066 4.464 4.527 0.005 0.000 0.300 340 F C 2.435 178.266 175.800 0.052 0.000 1.090 340 F CA 0.756 58.798 58.000 0.071 0.000 1.427 340 F CB -0.750 38.317 39.000 0.112 0.000 1.070 340 F HN 0.379 nan 8.300 nan 0.000 0.549 341 S N -0.595 115.227 115.700 0.202 0.000 2.577 341 S HA 0.078 4.551 4.470 0.005 0.000 0.219 341 S C 0.888 175.546 174.600 0.097 0.000 0.962 341 S CA -0.616 57.663 58.200 0.132 0.000 0.921 341 S CB -0.401 62.860 63.200 0.102 0.000 0.789 341 S HN 0.236 nan 8.310 nan 0.000 0.497 342 R N 1.541 122.099 120.500 0.096 0.000 2.504 342 R HA 0.026 4.369 4.340 0.005 0.000 0.291 342 R C 1.045 177.385 176.300 0.065 0.000 0.974 342 R CA 0.393 56.535 56.100 0.070 0.000 1.077 342 R CB 0.313 30.648 30.300 0.058 0.000 0.926 342 R HN 0.527 nan 8.270 nan 0.000 0.407 343 Q N 2.463 122.294 119.800 0.052 0.000 2.096 343 Q HA -0.107 4.236 4.340 0.005 0.000 0.197 343 Q C 0.208 176.231 176.000 0.039 0.000 0.964 343 Q CA 1.186 57.016 55.803 0.045 0.000 0.838 343 Q CB 0.122 28.882 28.738 0.036 0.000 0.906 343 Q HN 0.227 nan 8.270 nan 0.000 0.444 344 K N 1.042 121.462 120.400 0.033 0.000 2.527 344 K HA 0.239 4.562 4.320 0.005 0.000 0.240 344 K C -1.558 175.059 176.600 0.027 0.000 0.989 344 K CA -0.255 56.048 56.287 0.025 0.000 0.985 344 K CB 1.378 33.888 32.500 0.016 0.000 1.221 344 K HN -0.191 nan 8.250 nan 0.000 0.458 345 V N 3.485 123.423 119.914 0.041 0.000 2.338 345 V HA 0.182 4.305 4.120 0.005 0.000 0.255 345 V C 0.054 176.174 176.094 0.044 0.000 1.082 345 V CA -0.471 61.868 62.300 0.064 0.000 0.951 345 V CB 0.476 32.365 31.823 0.110 0.000 1.102 345 V HN 0.753 nan 8.190 nan 0.000 0.489 346 S N 5.139 120.849 115.700 0.017 0.000 2.475 346 S HA 0.648 5.121 4.470 0.005 0.000 0.281 346 S C -0.479 174.133 174.600 0.020 0.000 1.198 346 S CA -0.371 57.809 58.200 -0.033 0.000 1.063 346 S CB 0.146 63.328 63.200 -0.030 0.000 0.972 346 S HN 1.082 nan 8.310 nan 0.000 0.486 347 H N 0.018 119.061 119.070 -0.046 0.000 2.967 347 H HA 0.504 5.063 4.556 0.005 0.000 0.318 347 H C -0.569 174.722 175.328 -0.062 0.000 1.375 347 H CA -0.446 55.554 56.048 -0.079 0.000 1.132 347 H CB 0.691 30.387 29.762 -0.109 0.000 1.848 347 H HN 0.316 nan 8.280 nan 0.000 0.524 348 T N -1.985 112.649 114.554 0.132 0.000 3.448 348 T HA 0.185 4.538 4.350 0.005 0.000 0.271 348 T C 0.381 175.131 174.700 0.083 0.000 1.002 348 T CA 0.059 62.214 62.100 0.092 0.000 0.995 348 T CB -0.368 68.501 68.868 0.001 0.000 1.153 348 T HN 0.628 nan 8.240 nan 0.000 0.510 349 T N 1.223 115.873 114.554 0.160 0.000 2.833 349 T HA 0.058 4.411 4.350 0.005 0.000 0.269 349 T C 0.416 174.894 174.700 -0.370 0.000 1.054 349 T CA 1.168 63.078 62.100 -0.316 0.000 1.135 349 T CB -0.352 68.044 68.868 -0.787 0.000 0.869 349 T HN 0.493 nan 8.240 nan 0.000 0.466 350 F N 1.155 121.105 119.950 0.000 0.000 2.645 350 F HA 0.479 5.009 4.527 0.005 0.000 0.300 350 F C 1.561 177.325 175.800 -0.060 0.000 1.115 350 F CA -0.336 57.636 58.000 -0.047 0.000 1.355 350 F CB -0.434 38.543 39.000 -0.038 0.000 1.026 350 F HN 0.275 nan 8.300 nan 0.000 0.536 351 G N 0.074 108.898 108.800 0.041 0.000 2.627 351 G HA2 -0.067 3.896 3.960 0.005 0.000 0.214 351 G HA3 -0.067 3.896 3.960 0.005 0.000 0.214 351 G C -1.460 173.440 174.900 0.001 0.000 1.331 351 G CA -0.629 44.410 45.100 -0.102 0.000 0.891 351 G HN 0.538 nan 8.290 nan 0.000 0.539 352 H N -1.137 117.801 119.070 -0.220 0.000 3.094 352 H HA 0.673 5.232 4.556 0.005 0.000 0.346 352 H C 0.581 175.920 175.328 0.018 0.000 1.238 352 H CA 1.910 57.920 56.048 -0.063 0.000 1.209 352 H CB 1.241 31.008 29.762 0.007 0.000 1.911 352 H HN 2.640 nan 8.280 nan 0.000 0.540 353 G N 1.227 109.774 108.800 -0.421 0.000 2.499 353 G HA2 -0.256 3.707 3.960 0.005 0.000 0.232 353 G HA3 -0.256 3.707 3.960 0.005 0.000 0.232 353 G C 0.990 175.857 174.900 -0.055 0.000 1.251 353 G CA 0.573 45.596 45.100 -0.129 0.000 0.917 353 G HN 1.394 nan 8.290 nan 0.000 0.580 354 S N -0.771 114.933 115.700 0.007 0.000 2.562 354 S HA 0.116 4.589 4.470 0.005 0.000 0.221 354 S C 1.132 175.595 174.600 -0.228 0.000 0.975 354 S CA 1.467 59.587 58.200 -0.135 0.000 0.918 354 S CB -0.104 62.946 63.200 -0.250 0.000 0.772 354 S HN 0.717 nan 8.310 nan 0.000 0.531 355 H N 0.579 119.641 119.070 -0.012 0.000 2.488 355 H HA 0.367 4.927 4.556 0.006 0.000 0.294 355 H C -0.071 175.242 175.328 -0.026 0.000 1.088 355 H CA -0.682 55.363 56.048 -0.006 0.000 1.086 355 H CB 0.010 29.782 29.762 0.016 0.000 1.569 355 H HN 0.292 nan 8.280 nan 0.000 0.548 356 L N 1.636 122.878 121.223 0.032 0.000 2.593 356 L HA -0.097 4.247 4.340 0.005 0.000 0.287 356 L C 0.628 177.503 176.870 0.008 0.000 1.243 356 L CA 0.307 55.154 54.840 0.012 0.000 0.890 356 L CB 0.174 42.220 42.059 -0.022 0.000 1.134 356 L HN 0.355 nan 8.230 nan 0.000 0.502 357 C N 6.047 125.356 119.300 0.015 0.000 2.523 357 C HA 0.007 4.470 4.460 0.005 0.000 0.406 357 C C 1.811 176.717 174.990 -0.140 0.000 1.449 357 C CA -0.237 58.766 59.018 -0.025 0.000 1.588 357 C CB -1.276 26.477 27.740 0.021 0.000 2.514 357 C HN 0.863 nan 8.230 nan 0.000 0.606 358 L N 5.047 126.222 121.223 -0.081 0.000 2.509 358 L HA 0.188 4.531 4.340 0.005 0.000 0.222 358 L C 2.377 179.167 176.870 -0.132 0.000 1.123 358 L CA 1.041 55.826 54.840 -0.091 0.000 0.856 358 L CB -0.331 41.722 42.059 -0.008 0.000 0.985 358 L HN 0.973 nan 8.230 nan 0.000 0.456 359 G N -0.350 108.365 108.800 -0.142 0.000 2.985 359 G HA2 -0.095 3.869 3.960 0.005 0.000 0.209 359 G HA3 -0.095 3.869 3.960 0.005 0.000 0.209 359 G C 1.365 176.096 174.900 -0.283 0.000 1.165 359 G CA -0.033 44.989 45.100 -0.130 0.000 0.776 359 G HN 0.530 nan 8.290 nan 0.000 0.541 360 Q N -0.279 119.161 119.800 -0.600 0.000 2.224 360 Q HA -0.120 4.224 4.340 0.005 0.000 0.203 360 Q C 1.750 177.344 176.000 -0.675 0.000 0.970 360 Q CA 1.038 56.200 55.803 -1.069 0.000 0.865 360 Q CB -0.441 27.212 28.738 -1.809 0.000 0.922 360 Q HN 0.456 nan 8.270 nan 0.000 0.445 361 H N 0.579 119.496 119.070 -0.255 0.000 2.363 361 H HA -0.042 4.517 4.556 0.006 0.000 0.301 361 H C 2.149 177.436 175.328 -0.069 0.000 1.074 361 H CA 1.222 57.191 56.048 -0.132 0.000 1.354 361 H CB -0.170 29.538 29.762 -0.090 0.000 1.397 361 H HN 0.242 nan 8.280 nan 0.000 0.516 362 L N 1.287 122.529 121.223 0.032 0.000 2.017 362 L HA -0.077 4.266 4.340 0.005 0.000 0.208 362 L C 2.546 179.436 176.870 0.035 0.000 1.073 362 L CA 1.835 56.694 54.840 0.032 0.000 0.745 362 L CB -0.922 41.151 42.059 0.023 0.000 0.894 362 L HN 0.181 nan 8.230 nan 0.000 0.432 363 A N -0.368 122.455 122.820 0.005 0.000 1.883 363 A HA -0.237 4.086 4.320 0.005 0.000 0.217 363 A C 2.436 180.099 177.584 0.131 0.000 1.186 363 A CA 1.948 54.035 52.037 0.083 0.000 0.624 363 A CB -0.600 18.486 19.000 0.143 0.000 0.822 363 A HN 0.508 nan 8.150 nan 0.000 0.444 364 R N -1.194 119.361 120.500 0.091 0.000 2.081 364 R HA -0.089 4.254 4.340 0.005 0.000 0.235 364 R C 2.396 178.783 176.300 0.146 0.000 1.131 364 R CA 1.203 57.381 56.100 0.131 0.000 0.960 364 R CB -0.282 30.080 30.300 0.105 0.000 0.856 364 R HN 0.328 nan 8.270 nan 0.000 0.436 365 R N 1.098 121.675 120.500 0.129 0.000 2.081 365 R HA -0.118 4.225 4.340 0.005 0.000 0.235 365 R C 2.000 178.429 176.300 0.214 0.000 1.131 365 R CA 1.429 57.616 56.100 0.144 0.000 0.960 365 R CB -0.484 29.884 30.300 0.114 0.000 0.856 365 R HN 0.445 nan 8.270 nan 0.000 0.436 366 E N 0.175 120.513 120.200 0.230 0.000 2.077 366 E HA -0.126 4.227 4.350 0.005 0.000 0.193 366 E C 2.111 178.993 176.600 0.471 0.000 0.989 366 E CA 1.029 57.665 56.400 0.393 0.000 0.800 366 E CB -0.163 29.663 29.700 0.211 0.000 0.746 366 E HN 0.274 nan 8.360 nan 0.000 0.452 367 I N 0.804 121.581 120.570 0.345 0.000 2.163 367 I HA -0.271 3.902 4.170 0.005 0.000 0.240 367 I C 2.346 178.612 176.117 0.249 0.000 1.081 367 I CA 1.092 62.594 61.300 0.337 0.000 1.353 367 I CB -0.190 38.017 38.000 0.345 0.000 1.054 367 I HN 0.079 nan 8.210 nan 0.000 0.407 368 I N -0.077 120.613 120.570 0.200 0.000 2.226 368 I HA -0.251 3.922 4.170 0.005 0.000 0.245 368 I C 2.510 178.709 176.117 0.136 0.000 1.100 368 I CA 1.115 62.500 61.300 0.140 0.000 1.374 368 I CB -0.313 37.755 38.000 0.113 0.000 1.057 368 I HN 0.023 nan 8.210 nan 0.000 0.413 369 V N 0.488 120.508 119.914 0.176 0.000 2.343 369 V HA -0.298 3.825 4.120 0.005 0.000 0.247 369 V C 2.501 178.659 176.094 0.107 0.000 1.051 369 V CA 2.492 64.886 62.300 0.155 0.000 1.036 369 V CB -0.924 31.039 31.823 0.234 0.000 0.654 369 V HN 0.477 nan 8.190 nan 0.000 0.451 370 T N 0.466 115.102 114.554 0.138 0.000 2.708 370 T HA -0.148 4.205 4.350 0.005 0.000 0.266 370 T C 1.888 176.627 174.700 0.064 0.000 1.037 370 T CA 1.664 63.806 62.100 0.070 0.000 1.146 370 T CB -0.325 68.654 68.868 0.185 0.000 0.865 370 T HN 0.300 nan 8.240 nan 0.000 0.435 371 L N 0.473 121.746 121.223 0.084 0.000 2.012 371 L HA -0.144 4.199 4.340 0.005 0.000 0.210 371 L C 2.732 179.653 176.870 0.084 0.000 1.073 371 L CA 1.500 56.382 54.840 0.071 0.000 0.748 371 L CB -0.508 41.586 42.059 0.058 0.000 0.891 371 L HN 0.227 nan 8.230 nan 0.000 0.431 372 K N -0.368 120.073 120.400 0.069 0.000 2.001 372 K HA -0.141 4.182 4.320 0.005 0.000 0.208 372 K C 2.057 178.681 176.600 0.041 0.000 1.048 372 K CA 1.114 57.433 56.287 0.053 0.000 0.932 372 K CB -0.096 32.432 32.500 0.047 0.000 0.715 372 K HN 0.223 nan 8.250 nan 0.000 0.437 373 E N 0.038 120.257 120.200 0.032 0.000 2.216 373 E HA -0.147 4.206 4.350 0.005 0.000 0.192 373 E C 1.619 178.188 176.600 -0.052 0.000 0.988 373 E CA 0.506 56.898 56.400 -0.013 0.000 0.834 373 E CB -0.132 29.557 29.700 -0.018 0.000 0.772 373 E HN 0.448 nan 8.360 nan 0.000 0.479 374 W N 1.383 122.559 121.300 -0.206 0.000 2.378 374 W HA -0.081 4.583 4.660 0.006 0.000 0.313 374 W C 1.711 178.101 176.519 -0.215 0.000 1.197 374 W CA 0.922 58.089 57.345 -0.296 0.000 1.304 374 W CB -0.298 28.931 29.460 -0.385 0.000 1.148 374 W HN 0.019 nan 8.180 nan 0.000 0.494 375 L N 0.360 121.678 121.223 0.159 0.000 2.201 375 L HA -0.181 4.163 4.340 0.005 0.000 0.212 375 L C 2.351 179.221 176.870 0.001 0.000 1.105 375 L CA 1.419 56.337 54.840 0.130 0.000 0.775 375 L CB -1.129 41.027 42.059 0.161 0.000 0.913 375 L HN -0.156 nan 8.230 nan 0.000 0.440 376 T N -0.500 114.031 114.554 -0.037 0.000 2.788 376 T HA -0.166 4.188 4.350 0.005 0.000 0.268 376 T C 2.049 176.676 174.700 -0.122 0.000 1.044 376 T CA 1.401 63.464 62.100 -0.062 0.000 1.139 376 T CB -0.048 68.788 68.868 -0.052 0.000 0.867 376 T HN 0.350 nan 8.240 nan 0.000 0.454 377 R N -0.330 120.033 120.500 -0.229 0.000 2.167 377 R HA 0.359 4.702 4.340 0.005 0.000 0.201 377 R C 0.468 176.529 176.300 -0.398 0.000 1.024 377 R CA 0.508 56.426 56.100 -0.303 0.000 1.053 377 R CB 0.543 30.612 30.300 -0.384 0.000 0.987 377 R HN 0.289 nan 8.270 nan 0.000 0.493 378 I N 2.427 122.663 120.570 -0.556 0.000 2.862 378 I HA 0.194 4.367 4.170 0.005 0.000 0.285 378 I C -1.999 174.033 176.117 -0.141 0.000 1.339 378 I CA -1.559 59.365 61.300 -0.627 0.000 1.002 378 I CB 1.991 39.117 38.000 -1.456 0.000 1.618 378 I HN -0.120 nan 8.210 nan 0.000 0.593 379 P HA -0.047 nan 4.420 nan 0.000 0.225 379 P C 0.165 177.564 177.300 0.166 0.000 1.156 379 P CA 1.135 64.306 63.100 0.118 0.000 0.787 379 P CB 0.446 32.171 31.700 0.041 0.000 0.802 380 D N -0.012 120.492 120.400 0.173 0.000 2.505 380 D HA 0.398 5.041 4.640 0.005 0.000 0.250 380 D C -0.917 175.558 176.300 0.291 0.000 1.164 380 D CA -0.707 53.362 54.000 0.116 0.000 0.870 380 D CB 0.687 41.537 40.800 0.083 0.000 1.160 380 D HN -0.055 nan 8.370 nan 0.000 0.549 381 F N 0.189 120.205 119.950 0.111 0.000 2.686 381 F HA 0.795 5.325 4.527 0.005 0.000 0.311 381 F C -1.064 174.818 175.800 0.137 0.000 1.128 381 F CA -0.851 57.279 58.000 0.216 0.000 0.946 381 F CB 1.145 40.308 39.000 0.273 0.000 1.336 381 F HN 0.052 nan 8.300 nan 0.000 0.457 382 S N 0.996 116.881 115.700 0.308 0.000 2.638 382 S HA 0.598 5.071 4.470 0.005 0.000 0.274 382 S C -1.176 173.535 174.600 0.186 0.000 1.157 382 S CA -0.878 57.389 58.200 0.112 0.000 0.826 382 S CB 1.729 64.961 63.200 0.054 0.000 1.139 382 S HN 0.628 nan 8.310 nan 0.000 0.474 383 I N 1.982 122.606 120.570 0.089 0.000 2.692 383 I HA 0.196 4.369 4.170 0.005 0.000 0.284 383 I C 1.124 177.288 176.117 0.078 0.000 1.159 383 I CA -0.204 61.146 61.300 0.083 0.000 1.423 383 I CB -0.253 37.769 38.000 0.036 0.000 1.380 383 I HN 0.870 nan 8.210 nan 0.000 0.580 384 A N 8.682 131.549 122.820 0.078 0.000 2.555 384 A HA 0.225 4.548 4.320 0.005 0.000 0.233 384 A C -2.038 175.566 177.584 0.033 0.000 1.060 384 A CA -0.706 51.362 52.037 0.052 0.000 0.759 384 A CB -0.963 18.063 19.000 0.044 0.000 0.995 384 A HN 0.540 nan 8.150 nan 0.000 0.506 385 P HA 0.167 nan 4.420 nan 0.000 0.260 385 P C 1.029 178.337 177.300 0.013 0.000 1.172 385 P CA 1.984 65.093 63.100 0.014 0.000 0.760 385 P CB 0.283 31.988 31.700 0.008 0.000 0.773 386 G N 2.169 110.976 108.800 0.012 0.000 2.166 386 G HA2 -0.204 3.759 3.960 0.005 0.000 0.260 386 G HA3 -0.204 3.759 3.960 0.005 0.000 0.260 386 G C 0.441 175.348 174.900 0.012 0.000 0.986 386 G CA 0.076 45.182 45.100 0.010 0.000 0.683 386 G HN 0.867 nan 8.290 nan 0.000 0.527 387 A N -0.675 122.155 122.820 0.017 0.000 2.354 387 A HA 0.746 5.069 4.320 0.005 0.000 0.269 387 A C 0.243 177.837 177.584 0.015 0.000 1.109 387 A CA 0.377 52.426 52.037 0.020 0.000 0.800 387 A CB 0.918 19.936 19.000 0.029 0.000 1.045 387 A HN 0.818 nan 8.150 nan 0.000 0.489 388 Q N 2.078 121.886 119.800 0.014 0.000 2.341 388 Q HA 0.470 4.813 4.340 0.005 0.000 0.268 388 Q C -1.100 174.904 176.000 0.007 0.000 1.013 388 Q CA -0.404 55.403 55.803 0.006 0.000 0.798 388 Q CB 0.790 29.530 28.738 0.003 0.000 1.253 388 Q HN 0.573 nan 8.270 nan 0.000 0.457 389 I N 3.474 124.043 120.570 -0.001 0.000 2.471 389 I HA 0.158 4.331 4.170 0.005 0.000 0.286 389 I C 0.091 176.194 176.117 -0.022 0.000 1.079 389 I CA -0.043 61.264 61.300 0.012 0.000 1.398 389 I CB 0.667 38.686 38.000 0.032 0.000 1.403 389 I HN 0.700 nan 8.210 nan 0.000 0.530 390 Q N 6.760 126.585 119.800 0.042 0.000 2.290 390 Q HA 0.335 4.679 4.340 0.005 0.000 0.259 390 Q C -0.933 175.192 176.000 0.207 0.000 0.941 390 Q CA -0.232 55.606 55.803 0.059 0.000 0.912 390 Q CB 0.993 29.769 28.738 0.064 0.000 1.244 390 Q HN 0.590 nan 8.270 nan 0.000 0.441 391 H N 1.766 120.900 119.070 0.108 0.000 2.517 391 H HA 0.575 5.133 4.556 0.005 0.000 0.346 391 H C -0.482 174.927 175.328 0.136 0.000 1.222 391 H CA -1.094 55.044 56.048 0.149 0.000 1.314 391 H CB 1.420 31.340 29.762 0.263 0.000 1.609 391 H HN 0.562 nan 8.280 nan 0.000 0.571 392 K N 0.134 120.702 120.400 0.280 0.000 2.469 392 K HA 0.552 4.875 4.320 0.005 0.000 0.254 392 K C -1.289 175.452 176.600 0.236 0.000 0.939 392 K CA -0.923 55.487 56.287 0.206 0.000 0.812 392 K CB 2.564 35.146 32.500 0.136 0.000 1.301 392 K HN 0.374 nan 8.250 nan 0.000 0.433 393 S N 0.230 116.070 115.700 0.234 0.000 2.536 393 S HA 0.903 5.376 4.470 0.005 0.000 0.298 393 S C -0.519 174.216 174.600 0.226 0.000 1.083 393 S CA 0.206 58.576 58.200 0.283 0.000 0.995 393 S CB 1.519 64.929 63.200 0.351 0.000 1.058 393 S HN 1.015 nan 8.310 nan 0.000 0.488 394 G N 2.563 111.462 108.800 0.163 0.000 2.435 394 G HA2 0.208 4.172 3.960 0.005 0.000 0.228 394 G HA3 0.208 4.172 3.960 0.005 0.000 0.228 394 G C 0.264 175.106 174.900 -0.096 0.000 1.198 394 G CA -0.305 44.786 45.100 -0.015 0.000 0.948 394 G HN 0.548 nan 8.290 nan 0.000 0.487 395 I N 0.229 120.728 120.570 -0.120 0.000 2.208 395 I HA 0.003 4.176 4.170 0.005 0.000 0.245 395 I C 0.888 176.909 176.117 -0.160 0.000 1.097 395 I CA 1.544 62.693 61.300 -0.251 0.000 1.363 395 I CB -0.780 36.945 38.000 -0.460 0.000 1.051 395 I HN 0.010 nan 8.210 nan 0.000 0.413 396 V N 0.816 120.699 119.914 -0.051 0.000 2.487 396 V HA 0.304 4.427 4.120 0.005 0.000 0.298 396 V C 0.148 176.265 176.094 0.038 0.000 1.028 396 V CA -0.544 61.745 62.300 -0.018 0.000 0.860 396 V CB 1.830 33.669 31.823 0.026 0.000 0.991 396 V HN 0.101 nan 8.190 nan 0.000 0.427 397 S N 2.185 117.916 115.700 0.052 0.000 2.672 397 S HA 0.905 5.378 4.470 0.005 0.000 0.276 397 S C 0.408 175.166 174.600 0.265 0.000 1.207 397 S CA 0.095 58.392 58.200 0.162 0.000 1.002 397 S CB 1.776 65.049 63.200 0.122 0.000 0.998 397 S HN 1.174 nan 8.310 nan 0.000 0.542 398 G N -0.371 108.551 108.800 0.203 0.000 2.682 398 G HA2 0.565 4.529 3.960 0.005 0.000 0.303 398 G HA3 0.565 4.529 3.960 0.005 0.000 0.303 398 G C -1.892 172.802 174.900 -0.344 0.000 1.341 398 G CA -0.478 44.521 45.100 -0.169 0.000 0.784 398 G HN 0.623 nan 8.290 nan 0.000 0.497 399 V N 0.608 120.248 119.914 -0.457 0.000 2.448 399 V HA 0.319 4.443 4.120 0.005 0.000 0.295 399 V C 1.067 177.122 176.094 -0.066 0.000 1.025 399 V CA -0.317 61.832 62.300 -0.253 0.000 0.859 399 V CB 1.428 33.022 31.823 -0.383 0.000 0.988 399 V HN 0.814 nan 8.190 nan 0.000 0.431 400 Q N 3.770 123.594 119.800 0.040 0.000 2.079 400 Q HA 0.188 4.531 4.340 0.005 0.000 0.200 400 Q C 0.561 176.580 176.000 0.033 0.000 0.974 400 Q CA 1.635 57.462 55.803 0.040 0.000 0.840 400 Q CB 0.221 28.997 28.738 0.063 0.000 0.898 400 Q HN 0.993 nan 8.270 nan 0.000 0.430 401 A N -0.707 122.140 122.820 0.044 0.000 2.589 401 A HA 0.580 4.904 4.320 0.005 0.000 0.296 401 A C -1.994 175.628 177.584 0.063 0.000 1.062 401 A CA -0.634 51.434 52.037 0.052 0.000 0.686 401 A CB 1.283 20.313 19.000 0.051 0.000 1.282 401 A HN 0.148 nan 8.150 nan 0.000 0.404 402 L N 3.055 124.330 121.223 0.087 0.000 2.481 402 L HA 0.481 4.825 4.340 0.005 0.000 0.255 402 L C -2.628 174.320 176.870 0.130 0.000 1.192 402 L CA -1.537 53.360 54.840 0.094 0.000 0.924 402 L CB 1.695 43.808 42.059 0.089 0.000 1.179 402 L HN 0.447 nan 8.230 nan 0.000 0.491 403 P HA 0.264 nan 4.420 nan 0.000 0.282 403 P C -0.957 176.427 177.300 0.140 0.000 1.274 403 P CA 0.015 63.184 63.100 0.115 0.000 0.770 403 P CB 1.091 32.835 31.700 0.074 0.000 0.867 404 L N 3.855 125.204 121.223 0.211 0.000 2.333 404 L HA 0.719 5.062 4.340 0.005 0.000 0.269 404 L C 0.496 177.522 176.870 0.260 0.000 1.010 404 L CA -1.222 53.806 54.840 0.313 0.000 0.818 404 L CB 2.175 44.520 42.059 0.476 0.000 1.306 404 L HN 0.216 nan 8.230 nan 0.000 0.430 405 V N -1.406 118.688 119.914 0.300 0.000 3.040 405 V HA 0.814 4.937 4.120 0.005 0.000 0.312 405 V C -1.618 174.712 176.094 0.393 0.000 1.115 405 V CA -0.625 61.728 62.300 0.089 0.000 0.998 405 V CB 1.812 33.638 31.823 0.005 0.000 1.042 405 V HN 0.975 nan 8.190 nan 0.000 0.433 406 W N 0.445 121.816 121.300 0.118 0.000 3.059 406 W HA 0.726 5.389 4.660 0.005 0.000 0.329 406 W C -1.688 174.868 176.519 0.061 0.000 1.246 406 W CA -0.689 56.725 57.345 0.114 0.000 1.190 406 W CB 0.873 30.427 29.460 0.156 0.000 1.423 406 W HN 0.689 nan 8.180 nan 0.000 0.571 407 D N 2.160 122.721 120.400 0.269 0.000 2.316 407 D HA 0.340 4.983 4.640 0.005 0.000 0.245 407 D C -1.419 175.027 176.300 0.244 0.000 1.171 407 D CA -2.426 51.663 54.000 0.148 0.000 0.856 407 D CB 1.844 42.711 40.800 0.112 0.000 1.090 407 D HN 0.066 nan 8.370 nan 0.000 0.476 408 P HA -0.129 nan 4.420 nan 0.000 0.218 408 P C 0.919 178.296 177.300 0.129 0.000 1.146 408 P CA 1.218 64.440 63.100 0.203 0.000 0.813 408 P CB 0.157 31.916 31.700 0.098 0.000 0.778 409 A N -0.517 122.357 122.820 0.089 0.000 2.125 409 A HA -0.146 4.177 4.320 0.005 0.000 0.219 409 A C 1.988 179.608 177.584 0.058 0.000 1.156 409 A CA 2.080 54.153 52.037 0.059 0.000 0.671 409 A CB -1.632 17.395 19.000 0.044 0.000 0.794 409 A HN 0.364 nan 8.150 nan 0.000 0.459 410 T N -2.725 111.879 114.554 0.085 0.000 3.086 410 T HA 0.196 4.549 4.350 0.005 0.000 0.250 410 T C 0.777 175.499 174.700 0.038 0.000 1.074 410 T CA 0.624 62.763 62.100 0.065 0.000 0.988 410 T CB -0.743 68.177 68.868 0.087 0.000 0.988 410 T HN 0.513 nan 8.240 nan 0.000 0.530 411 T N -0.376 114.199 114.554 0.035 0.000 2.897 411 T HA 0.686 5.039 4.350 0.005 0.000 0.278 411 T C -0.743 173.933 174.700 -0.040 0.000 0.981 411 T CA -0.880 61.197 62.100 -0.037 0.000 0.973 411 T CB 1.854 70.693 68.868 -0.049 0.000 1.092 411 T HN 0.192 nan 8.240 nan 0.000 0.543 412 K N 0.284 120.637 120.400 -0.080 0.000 2.541 412 K HA 0.659 4.982 4.320 0.005 0.000 0.250 412 K C -0.800 175.753 176.600 -0.077 0.000 0.950 412 K CA -0.509 55.741 56.287 -0.061 0.000 0.805 412 K CB 1.439 33.906 32.500 -0.055 0.000 1.166 412 K HN 0.952 nan 8.250 nan 0.000 0.430 413 A N 4.021 126.810 122.820 -0.052 0.000 2.409 413 A HA 0.461 4.785 4.320 0.005 0.000 0.267 413 A C -0.071 177.488 177.584 -0.042 0.000 1.127 413 A CA -0.539 51.468 52.037 -0.050 0.000 0.795 413 A CB 0.311 19.293 19.000 -0.030 0.000 1.061 413 A HN 0.561 nan 8.150 nan 0.000 0.502 414 V N 0.000 119.886 119.914 -0.047 0.000 2.409 414 V HA 0.000 4.123 4.120 0.005 0.000 0.244 414 V CA 0.000 62.280 62.300 -0.034 0.000 1.235 414 V CB 0.000 31.802 31.823 -0.036 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556