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 2dub_1_A DATA FIRST_RESID 32 DATA SEQUENCE NFQYIITEKK GKNSSVGLIQ LNRPKALNAL CNGLIEELNQ ALETFEEDPA DATA SEQUENCE VGAIVLTGGE KAFAAGADIK EMQNRTFQDC YSXXXXXHWD HITRIKKPVI DATA SEQUENCE AAVNGYALGG GCELAMMCDI IYAGEKAQFG QPEILLGTIP GAGGTQRLTR DATA SEQUENCE AVGKSLAMEM VLTGDRISAQ DAKQAGLVSK IFPVETLVEE AIQCAEKIAN DATA SEQUENCE NSKIIVAMAK ESVNAAFEMT LTEGNKLEKK LFYSTFATDD RREGMSAFVE DATA SEQUENCE KRKANFKDH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 32 N HA 0.000 nan 4.740 nan 0.000 0.220 32 N C 0.000 175.355 175.510 -0.259 0.000 1.280 32 N CA 0.000 52.857 53.050 -0.321 0.000 0.885 32 N CB 0.000 38.306 38.487 -0.303 0.000 1.341 33 F N 1.740 121.640 119.950 -0.083 0.000 2.385 33 F HA 0.331 4.858 4.527 0.000 0.000 0.336 33 F C 1.681 177.388 175.800 -0.156 0.000 1.100 33 F CA -0.197 57.743 58.000 -0.100 0.000 1.116 33 F CB 1.425 40.383 39.000 -0.069 0.000 1.166 33 F HN 0.014 nan 8.300 nan 0.000 0.511 34 Q N 1.617 121.391 119.800 -0.043 0.000 2.226 34 Q HA -0.060 4.280 4.340 0.000 0.000 0.199 34 Q C 0.724 176.456 176.000 -0.447 0.000 0.945 34 Q CA 1.169 56.746 55.803 -0.375 0.000 0.861 34 Q CB 0.142 28.436 28.738 -0.740 0.000 0.953 34 Q HN 0.775 nan 8.270 nan 0.000 0.490 35 Y N -0.142 120.165 120.300 0.012 0.000 2.458 35 Y HA 0.275 4.825 4.550 0.000 0.000 0.254 35 Y C 0.876 176.734 175.900 -0.069 0.000 1.120 35 Y CA -0.354 57.723 58.100 -0.039 0.000 1.282 35 Y CB 0.514 38.933 38.460 -0.069 0.000 1.109 35 Y HN 0.076 nan 8.280 nan 0.000 0.526 36 I N -2.279 118.305 120.570 0.023 0.000 2.892 36 I HA 0.624 4.794 4.170 0.000 0.000 0.306 36 I C -1.092 175.058 176.117 0.054 0.000 1.078 36 I CA -1.319 59.958 61.300 -0.040 0.000 1.032 36 I CB 2.894 40.761 38.000 -0.221 0.000 1.229 36 I HN -0.248 nan 8.210 nan 0.000 0.435 37 I N 3.272 123.878 120.570 0.060 0.000 2.410 37 I HA 0.374 4.544 4.170 0.000 0.000 0.286 37 I C -0.014 176.184 176.117 0.134 0.000 1.009 37 I CA -0.271 61.098 61.300 0.115 0.000 1.111 37 I CB 2.163 40.210 38.000 0.078 0.000 1.262 37 I HN 0.808 nan 8.210 nan 0.000 0.443 38 T N 2.561 117.230 114.554 0.192 0.000 2.950 38 T HA 0.869 5.219 4.350 0.000 0.000 0.288 38 T C -0.750 174.089 174.700 0.233 0.000 1.035 38 T CA -0.600 61.637 62.100 0.228 0.000 1.028 38 T CB 2.275 71.241 68.868 0.163 0.000 1.109 38 T HN 0.766 nan 8.240 nan 0.000 0.514 39 E N -0.154 120.256 120.200 0.350 0.000 2.470 39 E HA 0.294 4.644 4.350 0.000 0.000 0.287 39 E C -1.810 174.931 176.600 0.234 0.000 1.126 39 E CA -1.214 55.338 56.400 0.254 0.000 0.902 39 E CB 0.807 30.590 29.700 0.137 0.000 1.196 39 E HN 0.624 nan 8.360 nan 0.000 0.430 40 K N 2.029 122.526 120.400 0.160 0.000 2.205 40 K HA 0.460 4.780 4.320 0.000 0.000 0.279 40 K C -0.352 176.250 176.600 0.002 0.000 1.027 40 K CA -0.540 55.768 56.287 0.036 0.000 0.932 40 K CB 1.289 33.827 32.500 0.063 0.000 1.032 40 K HN 0.340 nan 8.250 nan 0.000 0.466 41 K N 0.493 120.865 120.400 -0.046 0.000 2.213 41 K HA 0.574 4.894 4.320 0.000 0.000 0.254 41 K C -0.257 176.319 176.600 -0.040 0.000 1.062 41 K CA -0.876 55.393 56.287 -0.030 0.000 0.884 41 K CB 1.595 34.079 32.500 -0.025 0.000 1.437 41 K HN 0.736 nan 8.250 nan 0.000 0.464 42 G N 1.422 110.205 108.800 -0.028 0.000 2.888 42 G HA2 -0.268 3.692 3.960 0.000 0.000 0.441 42 G HA3 -0.268 3.692 3.960 0.000 0.000 0.441 42 G C -0.659 174.231 174.900 -0.017 0.000 1.461 42 G CA -0.019 45.066 45.100 -0.026 0.000 0.897 42 G HN 0.574 nan 8.290 nan 0.000 0.547 43 K N 1.195 121.589 120.400 -0.011 0.000 2.504 43 K HA 0.139 4.459 4.320 0.000 0.000 0.278 43 K C 1.375 177.973 176.600 -0.003 0.000 1.025 43 K CA 1.238 57.523 56.287 -0.003 0.000 1.093 43 K CB -0.162 32.339 32.500 0.002 0.000 0.873 43 K HN 0.852 nan 8.250 nan 0.000 0.483 44 N N 2.312 121.012 118.700 0.001 0.000 2.753 44 N HA -0.233 4.507 4.740 0.000 0.000 0.251 44 N C -1.024 174.485 175.510 -0.001 0.000 1.097 44 N CA 1.308 54.360 53.050 0.003 0.000 0.786 44 N CB -1.595 36.896 38.487 0.008 0.000 1.137 44 N HN 0.660 nan 8.380 nan 0.000 0.566 45 S N -2.058 113.638 115.700 -0.008 0.000 3.614 45 S HA -0.209 4.261 4.470 0.000 0.000 0.360 45 S C 1.169 175.750 174.600 -0.032 0.000 1.023 45 S CA 0.891 59.082 58.200 -0.015 0.000 1.114 45 S CB -1.385 61.818 63.200 0.006 0.000 0.907 45 S HN 0.777 nan 8.310 nan 0.000 0.470 46 S N -1.701 113.974 115.700 -0.041 0.000 2.501 46 S HA 0.254 4.724 4.470 0.000 0.000 0.220 46 S C 0.581 175.119 174.600 -0.104 0.000 0.997 46 S CA 0.125 58.294 58.200 -0.052 0.000 0.919 46 S CB 0.276 63.458 63.200 -0.029 0.000 0.778 46 S HN 0.391 nan 8.310 nan 0.000 0.523 47 V N 2.075 121.909 119.914 -0.133 0.000 2.398 47 V HA 0.694 4.814 4.120 0.000 0.000 0.286 47 V C 0.610 176.481 176.094 -0.371 0.000 1.026 47 V CA -0.568 61.610 62.300 -0.203 0.000 0.868 47 V CB 1.025 32.766 31.823 -0.137 0.000 0.982 47 V HN 0.384 nan 8.190 nan 0.000 0.443 48 G N 4.426 112.831 108.800 -0.658 0.000 2.327 48 G HA2 0.538 4.498 3.960 0.000 0.000 0.302 48 G HA3 0.538 4.498 3.960 0.000 0.000 0.302 48 G C -0.937 173.512 174.900 -0.751 0.000 1.113 48 G CA -0.323 43.849 45.100 -1.546 0.000 0.921 48 G HN 0.635 nan 8.290 nan 0.000 0.425 49 L N 3.722 124.778 121.223 -0.278 0.000 2.282 49 L HA 0.706 5.046 4.340 0.000 0.000 0.288 49 L C -0.592 176.440 176.870 0.269 0.000 1.033 49 L CA -0.630 54.229 54.840 0.031 0.000 0.807 49 L CB 1.048 43.126 42.059 0.032 0.000 1.209 49 L HN 0.407 nan 8.230 nan 0.000 0.423 50 I N 4.879 125.584 120.570 0.225 0.000 2.406 50 I HA 0.398 4.568 4.170 0.000 0.000 0.290 50 I C -0.496 175.673 176.117 0.087 0.000 0.999 50 I CA -0.347 61.068 61.300 0.191 0.000 1.124 50 I CB 1.672 39.771 38.000 0.164 0.000 1.289 50 I HN 0.596 nan 8.210 nan 0.000 0.441 51 Q N 6.787 126.620 119.800 0.055 0.000 2.341 51 Q HA 0.488 4.828 4.340 0.000 0.000 0.268 51 Q C -1.193 174.789 176.000 -0.030 0.000 1.013 51 Q CA -0.829 54.984 55.803 0.016 0.000 0.798 51 Q CB 1.790 30.551 28.738 0.039 0.000 1.253 51 Q HN 0.606 nan 8.270 nan 0.000 0.457 52 L N 3.713 124.879 121.223 -0.095 0.000 2.455 52 L HA 0.141 4.481 4.340 0.000 0.000 0.272 52 L C 0.560 177.398 176.870 -0.053 0.000 1.174 52 L CA 0.417 55.186 54.840 -0.117 0.000 0.869 52 L CB 0.153 42.070 42.059 -0.238 0.000 1.130 52 L HN 0.617 nan 8.230 nan 0.000 0.474 53 N N 4.145 122.842 118.700 -0.005 0.000 2.790 53 N HA 0.225 4.965 4.740 0.000 0.000 0.256 53 N C -0.592 174.960 175.510 0.071 0.000 1.409 53 N CA -0.315 52.751 53.050 0.028 0.000 0.799 53 N CB 0.506 39.014 38.487 0.035 0.000 1.170 53 N HN 0.590 nan 8.380 nan 0.000 0.507 54 R N 2.732 123.264 120.500 0.053 0.000 2.627 54 R HA 0.252 4.592 4.340 0.000 0.000 0.251 54 R C -1.971 174.350 176.300 0.034 0.000 1.524 54 R CA -1.092 55.057 56.100 0.081 0.000 1.606 54 R CB 0.592 30.938 30.300 0.077 0.000 1.396 54 R HN 0.252 nan 8.270 nan 0.000 0.724 55 P HA -0.215 nan 4.420 nan 0.000 0.218 55 P C 0.384 177.699 177.300 0.025 0.000 1.148 55 P CA 1.190 64.306 63.100 0.026 0.000 0.822 55 P CB 0.315 32.031 31.700 0.027 0.000 0.784 56 K N -0.030 120.387 120.400 0.028 0.000 2.103 56 K HA -0.052 4.268 4.320 0.000 0.000 0.207 56 K C 1.918 178.525 176.600 0.012 0.000 1.048 56 K CA 1.573 57.873 56.287 0.023 0.000 0.930 56 K CB -0.347 32.170 32.500 0.028 0.000 0.716 56 K HN 0.082 nan 8.250 nan 0.000 0.444 57 A N 0.633 123.456 122.820 0.006 0.000 2.415 57 A HA 0.210 4.530 4.320 0.000 0.000 0.248 57 A C 0.531 178.103 177.584 -0.019 0.000 1.299 57 A CA -0.209 51.819 52.037 -0.014 0.000 0.899 57 A CB -0.276 18.706 19.000 -0.030 0.000 0.997 57 A HN 0.368 nan 8.150 nan 0.000 0.506 58 L N -0.692 120.530 121.223 -0.001 0.000 3.737 58 L HA -0.312 4.028 4.340 0.000 0.000 0.418 58 L C 0.154 177.018 176.870 -0.009 0.000 1.216 58 L CA 0.396 55.244 54.840 0.012 0.000 0.915 58 L CB -1.806 40.258 42.059 0.009 0.000 1.834 58 L HN 0.669 nan 8.230 nan 0.000 0.943 59 N N -2.665 116.017 118.700 -0.030 0.000 2.782 59 N HA -0.174 4.566 4.740 0.000 0.000 0.251 59 N C 0.609 176.063 175.510 -0.093 0.000 1.101 59 N CA 1.300 54.307 53.050 -0.072 0.000 0.764 59 N CB -0.795 37.627 38.487 -0.108 0.000 1.122 59 N HN 0.718 nan 8.380 nan 0.000 0.561 60 A N 0.470 123.242 122.820 -0.079 0.000 2.580 60 A HA 0.143 4.463 4.320 0.000 0.000 0.244 60 A C 1.122 178.629 177.584 -0.128 0.000 1.045 60 A CA 0.196 52.180 52.037 -0.089 0.000 0.761 60 A CB -0.012 18.939 19.000 -0.081 0.000 0.962 60 A HN 0.353 nan 8.150 nan 0.000 0.512 61 L N 4.352 125.506 121.223 -0.115 0.000 2.436 61 L HA 0.044 4.384 4.340 0.000 0.000 0.244 61 L C 1.019 177.795 176.870 -0.156 0.000 1.396 61 L CA -0.643 54.115 54.840 -0.137 0.000 1.217 61 L CB -1.650 40.352 42.059 -0.095 0.000 1.420 61 L HN 0.899 nan 8.230 nan 0.000 0.434 62 C N -1.235 117.932 119.300 -0.222 0.000 2.745 62 C HA 0.040 4.500 4.460 0.000 0.000 0.387 62 C C 2.006 176.864 174.990 -0.221 0.000 1.312 62 C CA -0.458 58.423 59.018 -0.227 0.000 2.204 62 C CB 0.214 27.769 27.740 -0.308 0.000 2.686 62 C HN 0.788 nan 8.230 nan 0.000 0.705 63 N N 1.006 119.611 118.700 -0.160 0.000 2.205 63 N HA -0.027 4.713 4.740 0.000 0.000 0.186 63 N C 1.929 177.369 175.510 -0.118 0.000 1.015 63 N CA 2.153 55.134 53.050 -0.117 0.000 0.862 63 N CB -0.343 38.099 38.487 -0.076 0.000 0.986 63 N HN 0.956 nan 8.380 nan 0.000 0.429 64 G N 0.268 108.972 108.800 -0.160 0.000 2.402 64 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 64 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 64 G C 1.325 176.193 174.900 -0.053 0.000 1.162 64 G CA 0.775 45.850 45.100 -0.042 0.000 0.777 64 G HN 0.338 nan 8.290 nan 0.000 0.539 65 L N 1.077 122.082 121.223 -0.364 0.000 2.046 65 L HA 0.032 4.372 4.340 0.000 0.000 0.208 65 L C 2.416 179.205 176.870 -0.136 0.000 1.077 65 L CA 1.277 55.990 54.840 -0.211 0.000 0.747 65 L CB -0.797 41.048 42.059 -0.358 0.000 0.896 65 L HN 0.102 nan 8.230 nan 0.000 0.432 66 I N 0.119 120.603 120.570 -0.143 0.000 2.226 66 I HA -0.253 3.917 4.170 0.000 0.000 0.245 66 I C 2.595 178.651 176.117 -0.103 0.000 1.100 66 I CA 1.239 62.474 61.300 -0.109 0.000 1.374 66 I CB -1.128 36.818 38.000 -0.090 0.000 1.057 66 I HN 0.447 nan 8.210 nan 0.000 0.413 67 E N 0.582 120.731 120.200 -0.084 0.000 2.077 67 E HA -0.210 4.140 4.350 0.000 0.000 0.193 67 E C 2.084 178.625 176.600 -0.099 0.000 0.989 67 E CA 1.123 57.478 56.400 -0.074 0.000 0.800 67 E CB 0.127 29.811 29.700 -0.027 0.000 0.746 67 E HN 0.508 nan 8.360 nan 0.000 0.452 68 E N 0.210 120.338 120.200 -0.120 0.000 2.072 68 E HA -0.178 4.172 4.350 0.000 0.000 0.190 68 E C 2.193 178.532 176.600 -0.435 0.000 0.982 68 E CA 0.560 56.773 56.400 -0.313 0.000 0.803 68 E CB -0.081 29.390 29.700 -0.381 0.000 0.755 68 E HN 0.153 nan 8.360 nan 0.000 0.453 69 L N 2.071 123.124 121.223 -0.284 0.000 2.042 69 L HA -0.197 4.143 4.340 0.000 0.000 0.210 69 L C 1.601 178.380 176.870 -0.151 0.000 1.076 69 L CA 1.803 56.513 54.840 -0.216 0.000 0.749 69 L CB -0.513 41.466 42.059 -0.134 0.000 0.893 69 L HN -0.021 nan 8.230 nan 0.000 0.432 70 N N -0.489 118.125 118.700 -0.143 0.000 2.166 70 N HA -0.185 4.555 4.740 0.000 0.000 0.186 70 N C 1.876 177.292 175.510 -0.156 0.000 1.019 70 N CA 1.365 54.318 53.050 -0.162 0.000 0.856 70 N CB -0.231 38.072 38.487 -0.307 0.000 0.993 70 N HN 0.557 nan 8.380 nan 0.000 0.426 71 Q N 0.270 119.985 119.800 -0.143 0.000 2.020 71 Q HA 0.009 4.349 4.340 0.000 0.000 0.202 71 Q C 2.064 178.038 176.000 -0.043 0.000 0.982 71 Q CA 1.715 57.486 55.803 -0.054 0.000 0.838 71 Q CB -0.177 28.598 28.738 0.062 0.000 0.899 71 Q HN 0.400 nan 8.270 nan 0.000 0.423 72 A N 0.509 123.243 122.820 -0.144 0.000 1.908 72 A HA -0.206 4.114 4.320 0.000 0.000 0.218 72 A C 2.029 179.519 177.584 -0.157 0.000 1.181 72 A CA 1.295 53.209 52.037 -0.205 0.000 0.627 72 A CB -0.783 18.045 19.000 -0.286 0.000 0.818 72 A HN 0.352 nan 8.150 nan 0.000 0.445 73 L N -0.994 120.223 121.223 -0.011 0.000 2.017 73 L HA -0.171 4.169 4.340 0.000 0.000 0.208 73 L C 2.743 179.694 176.870 0.135 0.000 1.073 73 L CA 1.391 56.303 54.840 0.122 0.000 0.745 73 L CB -0.525 41.627 42.059 0.155 0.000 0.894 73 L HN 0.287 nan 8.230 nan 0.000 0.432 74 E N -0.225 120.039 120.200 0.107 0.000 2.085 74 E HA -0.174 4.176 4.350 0.000 0.000 0.194 74 E C 2.192 178.835 176.600 0.072 0.000 0.994 74 E CA 1.644 58.113 56.400 0.114 0.000 0.801 74 E CB -0.345 29.399 29.700 0.074 0.000 0.743 74 E HN 0.399 nan 8.360 nan 0.000 0.453 75 T N 0.798 115.356 114.554 0.007 0.000 2.674 75 T HA -0.123 4.227 4.350 0.000 0.000 0.265 75 T C 1.577 176.311 174.700 0.057 0.000 1.039 75 T CA 1.053 63.136 62.100 -0.029 0.000 1.150 75 T CB -0.336 68.443 68.868 -0.148 0.000 0.864 75 T HN 0.066 nan 8.240 nan 0.000 0.427 76 F N 1.485 121.471 119.950 0.061 0.000 2.216 76 F HA 0.018 4.545 4.527 0.000 0.000 0.300 76 F C 2.417 178.239 175.800 0.037 0.000 1.085 76 F CA 0.698 58.725 58.000 0.046 0.000 1.326 76 F CB -0.810 38.217 39.000 0.044 0.000 1.027 76 F HN 0.226 nan 8.300 nan 0.000 0.497 77 E N 0.630 120.968 120.200 0.230 0.000 2.106 77 E HA -0.195 4.155 4.350 0.000 0.000 0.192 77 E C 1.651 178.314 176.600 0.105 0.000 0.984 77 E CA 1.593 58.077 56.400 0.139 0.000 0.806 77 E CB -0.242 29.526 29.700 0.113 0.000 0.750 77 E HN 0.435 nan 8.360 nan 0.000 0.458 78 E N 0.216 120.477 120.200 0.102 0.000 2.478 78 E HA -0.036 4.314 4.350 0.000 0.000 0.194 78 E C -0.229 176.416 176.600 0.075 0.000 1.045 78 E CA 0.179 56.622 56.400 0.072 0.000 0.868 78 E CB 0.155 29.889 29.700 0.056 0.000 0.885 78 E HN 0.172 nan 8.360 nan 0.000 0.505 79 D N 1.442 121.909 120.400 0.112 0.000 2.352 79 D HA 0.008 4.648 4.640 0.000 0.000 0.245 79 D C -1.500 174.845 176.300 0.075 0.000 1.224 79 D CA -2.386 51.681 54.000 0.111 0.000 0.879 79 D CB 1.111 42.028 40.800 0.195 0.000 1.057 79 D HN -0.069 nan 8.370 nan 0.000 0.491 80 P HA -0.129 nan 4.420 nan 0.000 0.223 80 P C 0.711 178.026 177.300 0.025 0.000 1.144 80 P CA 0.641 63.758 63.100 0.028 0.000 0.783 80 P CB 0.268 31.977 31.700 0.015 0.000 0.771 81 A N -0.678 122.162 122.820 0.033 0.000 2.238 81 A HA 0.192 4.512 4.320 0.000 0.000 0.210 81 A C 1.016 178.604 177.584 0.007 0.000 1.179 81 A CA 0.200 52.250 52.037 0.022 0.000 0.827 81 A CB -0.178 18.838 19.000 0.027 0.000 0.856 81 A HN 0.056 nan 8.150 nan 0.000 0.488 82 V N -0.274 119.646 119.914 0.010 0.000 2.439 82 V HA 0.528 4.648 4.120 0.000 0.000 0.282 82 V C 1.342 177.418 176.094 -0.029 0.000 1.039 82 V CA 0.366 62.645 62.300 -0.036 0.000 0.913 82 V CB 1.298 33.086 31.823 -0.058 0.000 0.983 82 V HN 0.325 nan 8.190 nan 0.000 0.460 83 G N 2.691 111.461 108.800 -0.050 0.000 2.848 83 G HA2 0.600 4.560 3.960 0.000 0.000 0.213 83 G HA3 0.600 4.560 3.960 0.000 0.000 0.213 83 G C 0.245 175.114 174.900 -0.050 0.000 1.101 83 G CA 0.716 45.794 45.100 -0.038 0.000 0.778 83 G HN 1.032 nan 8.290 nan 0.000 0.536 84 A N -0.330 122.442 122.820 -0.081 0.000 2.589 84 A HA 0.731 5.051 4.320 0.000 0.000 0.296 84 A C -1.637 175.867 177.584 -0.133 0.000 1.062 84 A CA -0.547 51.440 52.037 -0.083 0.000 0.686 84 A CB 1.131 20.085 19.000 -0.075 0.000 1.282 84 A HN 0.105 nan 8.150 nan 0.000 0.404 85 I N 0.996 121.507 120.570 -0.098 0.000 2.493 85 I HA 0.557 4.727 4.170 0.000 0.000 0.298 85 I C -0.708 175.371 176.117 -0.062 0.000 0.998 85 I CA -1.054 60.181 61.300 -0.109 0.000 1.137 85 I CB 2.115 40.117 38.000 0.004 0.000 1.310 85 I HN 0.318 nan 8.210 nan 0.000 0.445 86 V N 6.310 126.191 119.914 -0.056 0.000 2.409 86 V HA 0.380 4.500 4.120 0.000 0.000 0.291 86 V C -0.575 175.556 176.094 0.061 0.000 1.020 86 V CA -0.626 61.667 62.300 -0.011 0.000 0.848 86 V CB 1.803 33.609 31.823 -0.029 0.000 0.990 86 V HN 0.389 nan 8.190 nan 0.000 0.430 87 L N 5.280 126.571 121.223 0.114 0.000 2.307 87 L HA 0.885 5.225 4.340 0.000 0.000 0.284 87 L C -0.122 176.928 176.870 0.299 0.000 1.023 87 L CA 0.883 55.830 54.840 0.178 0.000 0.810 87 L CB 1.823 44.007 42.059 0.209 0.000 1.231 87 L HN 0.777 nan 8.230 nan 0.000 0.423 88 T N 2.208 116.886 114.554 0.206 0.000 2.787 88 T HA 0.830 5.180 4.350 0.000 0.000 0.297 88 T C -0.292 174.412 174.700 0.006 0.000 1.221 88 T CA 0.045 62.300 62.100 0.259 0.000 1.006 88 T CB 1.316 70.301 68.868 0.195 0.000 1.328 88 T HN 0.819 nan 8.240 nan 0.000 0.509 89 G N -0.025 108.802 108.800 0.044 0.000 3.356 89 G HA2 0.702 4.662 3.960 0.000 0.000 0.178 89 G HA3 0.702 4.662 3.960 0.000 0.000 0.178 89 G C 0.379 175.291 174.900 0.021 0.000 1.130 89 G CA 0.083 45.138 45.100 -0.074 0.000 0.800 89 G HN 0.982 nan 8.290 nan 0.000 0.669 90 G N -1.341 107.474 108.800 0.026 0.000 2.532 90 G HA2 0.422 4.382 3.960 0.000 0.000 0.291 90 G HA3 0.422 4.382 3.960 0.000 0.000 0.291 90 G C 0.542 175.473 174.900 0.051 0.000 1.349 90 G CA 0.549 45.671 45.100 0.037 0.000 1.038 90 G HN 0.565 nan 8.290 nan 0.000 0.518 91 E N -1.015 119.207 120.200 0.037 0.000 2.230 91 E HA -0.009 4.341 4.350 0.000 0.000 0.192 91 E C 1.907 178.508 176.600 0.003 0.000 0.987 91 E CA 0.632 57.048 56.400 0.026 0.000 0.841 91 E CB 0.028 29.740 29.700 0.020 0.000 0.783 91 E HN 0.420 nan 8.360 nan 0.000 0.481 92 K N -0.082 120.324 120.400 0.011 0.000 2.262 92 K HA 0.154 4.474 4.320 0.000 0.000 0.200 92 K C -0.524 176.087 176.600 0.018 0.000 1.049 92 K CA 0.764 57.047 56.287 -0.006 0.000 0.979 92 K CB 0.637 33.161 32.500 0.040 0.000 0.773 92 K HN 0.114 nan 8.250 nan 0.000 0.474 93 A N 0.219 123.082 122.820 0.071 0.000 2.491 93 A HA 0.290 4.610 4.320 0.000 0.000 0.293 93 A C -0.416 177.244 177.584 0.127 0.000 1.047 93 A CA -0.710 51.407 52.037 0.134 0.000 0.735 93 A CB 0.220 19.342 19.000 0.203 0.000 1.281 93 A HN 0.174 nan 8.150 nan 0.000 0.398 94 F N 2.838 122.787 119.950 -0.002 0.000 2.128 94 F HA 0.447 4.974 4.527 0.000 0.000 0.295 94 F C 0.881 176.685 175.800 0.007 0.000 1.100 94 F CA 1.690 59.687 58.000 -0.005 0.000 1.260 94 F CB 0.226 39.207 39.000 -0.033 0.000 1.009 94 F HN 1.164 nan 8.300 nan 0.000 0.476 95 A N -0.842 122.050 122.820 0.120 0.000 2.528 95 A HA 0.597 4.917 4.320 0.000 0.000 0.306 95 A C 0.193 177.827 177.584 0.083 0.000 1.042 95 A CA -0.166 51.875 52.037 0.008 0.000 0.950 95 A CB -0.304 18.642 19.000 -0.090 0.000 1.374 95 A HN 0.584 nan 8.150 nan 0.000 0.387 96 A N 1.137 123.975 122.820 0.030 0.000 2.209 96 A HA 0.528 4.848 4.320 0.000 0.000 0.212 96 A C 1.484 179.054 177.584 -0.023 0.000 1.158 96 A CA 1.852 53.882 52.037 -0.011 0.000 0.742 96 A CB -0.396 18.560 19.000 -0.075 0.000 0.790 96 A HN 2.815 nan 8.150 nan 0.000 0.472 97 G N -2.944 105.851 108.800 -0.008 0.000 2.369 97 G HA2 0.531 4.491 3.960 0.000 0.000 0.295 97 G HA3 0.531 4.491 3.960 0.000 0.000 0.295 97 G C -0.203 174.681 174.900 -0.028 0.000 1.298 97 G CA -0.340 44.753 45.100 -0.010 0.000 0.940 97 G HN 1.161 nan 8.290 nan 0.000 0.536 98 A N -0.710 122.094 122.820 -0.027 0.000 2.292 98 A HA 0.601 4.921 4.320 0.000 0.000 0.265 98 A C 0.220 177.773 177.584 -0.052 0.000 1.133 98 A CA 0.366 52.379 52.037 -0.042 0.000 0.807 98 A CB 0.358 19.339 19.000 -0.032 0.000 1.102 98 A HN 0.707 nan 8.150 nan 0.000 0.502 99 D N 0.697 121.059 120.400 -0.063 0.000 2.393 99 D HA 0.207 4.847 4.640 0.000 0.000 0.232 99 D C 1.171 177.442 176.300 -0.048 0.000 1.192 99 D CA -0.399 53.562 54.000 -0.065 0.000 0.882 99 D CB 0.266 41.014 40.800 -0.086 0.000 1.038 99 D HN 0.280 nan 8.370 nan 0.000 0.499 100 I N 3.695 124.241 120.570 -0.040 0.000 2.208 100 I HA -0.297 3.873 4.170 0.000 0.000 0.245 100 I C 2.158 178.259 176.117 -0.026 0.000 1.097 100 I CA 1.158 62.440 61.300 -0.029 0.000 1.363 100 I CB -0.819 37.165 38.000 -0.028 0.000 1.051 100 I HN 0.397 nan 8.210 nan 0.000 0.413 101 K N 0.852 121.234 120.400 -0.030 0.000 2.113 101 K HA -0.200 4.120 4.320 0.000 0.000 0.208 101 K C 1.881 178.466 176.600 -0.025 0.000 1.047 101 K CA 1.434 57.706 56.287 -0.025 0.000 0.928 101 K CB -0.238 32.246 32.500 -0.026 0.000 0.716 101 K HN 0.505 nan 8.250 nan 0.000 0.446 102 E N 0.312 120.492 120.200 -0.033 0.000 2.208 102 E HA -0.081 4.269 4.350 0.000 0.000 0.193 102 E C 1.846 178.430 176.600 -0.026 0.000 0.988 102 E CA 0.947 57.327 56.400 -0.033 0.000 0.828 102 E CB 0.049 29.720 29.700 -0.048 0.000 0.763 102 E HN 0.437 nan 8.360 nan 0.000 0.478 103 M N -0.319 119.268 119.600 -0.023 0.000 2.414 103 M HA 0.092 4.572 4.480 0.000 0.000 0.251 103 M C 2.138 178.434 176.300 -0.006 0.000 1.116 103 M CA 0.164 55.455 55.300 -0.015 0.000 1.056 103 M CB 0.063 32.654 32.600 -0.015 0.000 1.388 103 M HN -0.074 nan 8.290 nan 0.000 0.487 104 Q N 2.287 122.082 119.800 -0.007 0.000 2.142 104 Q HA -0.226 4.114 4.340 0.000 0.000 0.213 104 Q C 0.925 176.928 176.000 0.004 0.000 1.004 104 Q CA 2.113 57.915 55.803 -0.002 0.000 0.883 104 Q CB -0.057 28.678 28.738 -0.005 0.000 0.939 104 Q HN 0.548 nan 8.270 nan 0.000 0.413 105 N N 0.155 118.857 118.700 0.003 0.000 2.336 105 N HA 0.032 4.772 4.740 0.000 0.000 0.189 105 N C -0.254 175.263 175.510 0.012 0.000 1.113 105 N CA 0.213 53.268 53.050 0.008 0.000 0.858 105 N CB 0.183 38.673 38.487 0.004 0.000 0.970 105 N HN 0.116 nan 8.380 nan 0.000 0.471 106 R N 1.048 121.555 120.500 0.011 0.000 2.694 106 R HA 0.152 4.492 4.340 0.000 0.000 0.268 106 R C 0.904 177.224 176.300 0.034 0.000 1.061 106 R CA 0.224 56.332 56.100 0.013 0.000 1.133 106 R CB 0.113 30.415 30.300 0.002 0.000 1.020 106 R HN 0.159 nan 8.270 nan 0.000 0.475 107 T N -2.339 112.240 114.554 0.041 0.000 2.938 107 T HA 0.268 4.618 4.350 0.000 0.000 0.285 107 T C 1.026 175.790 174.700 0.107 0.000 1.028 107 T CA -0.826 61.323 62.100 0.083 0.000 1.005 107 T CB 0.763 69.679 68.868 0.080 0.000 1.157 107 T HN 0.445 nan 8.240 nan 0.000 0.550 108 F N 1.358 121.337 119.950 0.048 0.000 2.095 108 F HA -0.049 4.478 4.527 0.000 0.000 0.298 108 F C 2.491 178.365 175.800 0.123 0.000 1.104 108 F CA 1.577 59.625 58.000 0.080 0.000 1.232 108 F CB -0.610 38.422 39.000 0.053 0.000 0.987 108 F HN 0.603 nan 8.300 nan 0.000 0.475 109 Q N 0.376 120.174 119.800 -0.003 0.000 2.170 109 Q HA -0.183 4.157 4.340 0.000 0.000 0.203 109 Q C 1.816 177.781 176.000 -0.058 0.000 0.976 109 Q CA 1.810 57.576 55.803 -0.062 0.000 0.858 109 Q CB -0.366 28.409 28.738 0.062 0.000 0.907 109 Q HN 0.415 nan 8.270 nan 0.000 0.433 110 D N -0.688 119.692 120.400 -0.034 0.000 2.097 110 D HA -0.133 4.507 4.640 0.000 0.000 0.195 110 D C 1.682 177.939 176.300 -0.072 0.000 0.989 110 D CA 0.890 54.870 54.000 -0.034 0.000 0.827 110 D CB -0.451 40.339 40.800 -0.017 0.000 0.966 110 D HN 0.268 nan 8.370 nan 0.000 0.456 111 C N -0.021 119.212 119.300 -0.110 0.000 2.403 111 C HA -0.184 4.276 4.460 0.000 0.000 0.279 111 C C 1.634 176.460 174.990 -0.274 0.000 1.269 111 C CA 0.355 59.269 59.018 -0.174 0.000 1.774 111 C CB -1.271 26.364 27.740 -0.175 0.000 1.993 111 C HN 0.314 nan 8.230 nan 0.000 0.496 112 Y N 1.001 121.126 120.300 -0.292 0.000 2.882 112 Y HA 0.306 4.856 4.550 0.000 0.000 0.361 112 Y C 0.849 176.667 175.900 -0.136 0.000 1.058 112 Y CA 0.073 58.037 58.100 -0.227 0.000 1.575 112 Y CB -0.217 38.067 38.460 -0.293 0.000 1.383 112 Y HN 0.217 nan 8.280 nan 0.000 0.515 120 W N 0.909 122.213 121.300 0.006 0.000 2.363 120 W HA 0.071 4.731 4.660 0.000 0.000 0.296 120 W C 1.251 177.786 176.519 0.026 0.000 1.212 120 W CA 1.685 59.032 57.345 0.004 0.000 1.260 120 W CB 0.147 29.600 29.460 -0.012 0.000 1.131 120 W HN 0.914 nan 8.180 nan 0.000 0.530 121 D N -2.409 118.012 120.400 0.035 0.000 3.008 121 D HA 0.032 4.672 4.640 0.000 0.000 0.312 121 D C 1.186 177.517 176.300 0.051 0.000 1.361 121 D CA 0.106 54.126 54.000 0.033 0.000 0.858 121 D CB -1.645 39.159 40.800 0.006 0.000 1.098 121 D HN 0.550 nan 8.370 nan 0.000 0.482 122 H N 0.572 119.636 119.070 -0.009 0.000 2.470 122 H HA 0.059 4.615 4.556 0.000 0.000 0.289 122 H C 1.608 176.939 175.328 0.004 0.000 1.033 122 H CA 0.434 56.479 56.048 -0.004 0.000 1.331 122 H CB 0.354 30.111 29.762 -0.008 0.000 1.414 122 H HN 0.359 nan 8.280 nan 0.000 0.545 123 I N 1.816 122.433 120.570 0.078 0.000 2.530 123 I HA -0.230 3.940 4.170 0.000 0.000 0.257 123 I C 2.006 178.105 176.117 -0.031 0.000 1.179 123 I CA 1.753 63.080 61.300 0.044 0.000 1.440 123 I CB -0.142 37.899 38.000 0.068 0.000 1.087 123 I HN 0.330 nan 8.210 nan 0.000 0.440 124 T N -2.861 111.660 114.554 -0.054 0.000 3.113 124 T HA -0.017 4.333 4.350 0.000 0.000 0.256 124 T C 1.756 176.398 174.700 -0.097 0.000 1.131 124 T CA 0.355 62.421 62.100 -0.057 0.000 1.074 124 T CB -0.237 68.607 68.868 -0.039 0.000 0.944 124 T HN 0.286 nan 8.240 nan 0.000 0.516 125 R N -0.002 120.380 120.500 -0.197 0.000 2.300 125 R HA 0.343 4.683 4.340 0.000 0.000 0.199 125 R C 0.059 176.251 176.300 -0.180 0.000 0.920 125 R CA -0.115 55.850 56.100 -0.226 0.000 1.046 125 R CB 0.055 30.115 30.300 -0.399 0.000 0.984 125 R HN 0.339 nan 8.270 nan 0.000 0.493 126 I N 1.789 122.273 120.570 -0.145 0.000 2.533 126 I HA -0.044 4.126 4.170 0.000 0.000 0.284 126 I C 1.122 177.223 176.117 -0.028 0.000 1.109 126 I CA 0.492 61.758 61.300 -0.057 0.000 1.412 126 I CB 1.143 39.141 38.000 -0.005 0.000 1.396 126 I HN 0.094 nan 8.210 nan 0.000 0.543 127 K N 4.739 125.131 120.400 -0.012 0.000 2.167 127 K HA 0.016 4.336 4.320 0.000 0.000 0.203 127 K C 0.468 177.067 176.600 -0.002 0.000 1.052 127 K CA 0.547 56.830 56.287 -0.007 0.000 0.956 127 K CB 0.194 32.693 32.500 -0.002 0.000 0.735 127 K HN 0.488 nan 8.250 nan 0.000 0.451 128 K N 1.881 122.285 120.400 0.006 0.000 2.237 128 K HA 0.145 4.465 4.320 0.000 0.000 0.270 128 K C -2.544 174.054 176.600 -0.004 0.000 1.015 128 K CA -1.910 54.377 56.287 0.001 0.000 0.949 128 K CB 0.288 32.794 32.500 0.010 0.000 0.976 128 K HN -0.150 nan 8.250 nan 0.000 0.472 129 P HA 0.008 nan 4.420 nan 0.000 0.269 129 P C -0.969 176.319 177.300 -0.021 0.000 1.209 129 P CA -0.178 62.910 63.100 -0.021 0.000 0.776 129 P CB 0.575 32.255 31.700 -0.033 0.000 0.876 130 V N 4.564 124.468 119.914 -0.017 0.000 2.483 130 V HA 0.396 4.516 4.120 0.000 0.000 0.297 130 V C 0.143 176.220 176.094 -0.030 0.000 1.027 130 V CA -0.430 61.866 62.300 -0.007 0.000 0.855 130 V CB 1.551 33.390 31.823 0.027 0.000 0.995 130 V HN 0.384 nan 8.190 nan 0.000 0.424 131 I N 3.636 124.173 120.570 -0.055 0.000 2.412 131 I HA 0.717 4.887 4.170 0.000 0.000 0.296 131 I C 0.443 176.535 176.117 -0.042 0.000 0.987 131 I CA -0.580 60.653 61.300 -0.111 0.000 1.180 131 I CB 1.918 39.779 38.000 -0.231 0.000 1.340 131 I HN 0.685 nan 8.210 nan 0.000 0.455 132 A N 5.194 127.992 122.820 -0.038 0.000 2.260 132 A HA 0.755 5.075 4.320 0.000 0.000 0.314 132 A C 0.018 177.608 177.584 0.010 0.000 1.257 132 A CA -0.495 51.551 52.037 0.015 0.000 0.871 132 A CB 0.680 19.627 19.000 -0.087 0.000 1.166 132 A HN 0.796 nan 8.150 nan 0.000 0.522 133 A N 3.356 126.241 122.820 0.108 0.000 2.582 133 A HA 0.537 4.857 4.320 0.000 0.000 0.336 133 A C -0.255 177.410 177.584 0.136 0.000 1.445 133 A CA -0.315 51.812 52.037 0.149 0.000 0.997 133 A CB -0.217 18.879 19.000 0.160 0.000 1.148 133 A HN 0.816 nan 8.150 nan 0.000 0.514 134 V N 4.112 124.031 119.914 0.009 0.000 2.389 134 V HA 0.177 4.297 4.120 0.000 0.000 0.264 134 V C -0.038 176.061 176.094 0.009 0.000 1.049 134 V CA -0.446 61.788 62.300 -0.109 0.000 0.932 134 V CB 0.414 32.060 31.823 -0.296 0.000 1.011 134 V HN 0.792 nan 8.190 nan 0.000 0.475 135 N N 3.449 122.190 118.700 0.068 0.000 2.362 135 N HA 0.653 5.393 4.740 0.000 0.000 0.298 135 N C 0.514 176.007 175.510 -0.028 0.000 1.048 135 N CA 1.019 54.086 53.050 0.029 0.000 0.858 135 N CB 2.104 40.630 38.487 0.065 0.000 1.218 135 N HN 0.874 nan 8.380 nan 0.000 0.488 136 G N 1.588 110.314 108.800 -0.125 0.000 2.547 136 G HA2 -0.313 3.647 3.960 0.000 0.000 0.271 136 G HA3 -0.313 3.647 3.960 0.000 0.000 0.271 136 G C -0.750 173.975 174.900 -0.292 0.000 1.209 136 G CA -0.042 44.904 45.100 -0.255 0.000 0.959 136 G HN 0.520 nan 8.290 nan 0.000 0.563 137 Y N 1.344 121.604 120.300 -0.068 0.000 2.465 137 Y HA 0.452 5.002 4.550 0.000 0.000 0.331 137 Y C 1.068 176.921 175.900 -0.077 0.000 1.102 137 Y CA 0.383 58.428 58.100 -0.091 0.000 1.358 137 Y CB 1.162 39.599 38.460 -0.038 0.000 1.213 137 Y HN 1.108 nan 8.280 nan 0.000 0.525 138 A N 6.102 128.907 122.820 -0.025 0.000 3.082 138 A HA 0.612 4.932 4.320 0.000 0.000 0.328 138 A C -1.094 176.505 177.584 0.024 0.000 1.089 138 A CA -0.552 51.471 52.037 -0.023 0.000 0.802 138 A CB -0.403 18.352 19.000 -0.408 0.000 1.138 138 A HN 0.716 nan 8.150 nan 0.000 0.474 139 L N 0.978 122.251 121.223 0.083 0.000 2.334 139 L HA 0.803 5.143 4.340 0.000 0.000 0.273 139 L C 1.373 178.278 176.870 0.058 0.000 1.013 139 L CA -0.218 54.660 54.840 0.063 0.000 0.816 139 L CB 1.420 43.489 42.059 0.016 0.000 1.278 139 L HN 0.866 nan 8.230 nan 0.000 0.431 140 G N 1.721 110.552 108.800 0.052 0.000 2.651 140 G HA2 -0.357 3.603 3.960 0.000 0.000 0.315 140 G HA3 -0.357 3.603 3.960 0.000 0.000 0.315 140 G C 0.937 175.869 174.900 0.053 0.000 1.258 140 G CA 0.528 45.651 45.100 0.040 0.000 1.002 140 G HN 1.043 nan 8.290 nan 0.000 0.551 141 G N 0.337 109.158 108.800 0.035 0.000 2.475 141 G HA2 0.130 4.090 3.960 0.000 0.000 0.220 141 G HA3 0.130 4.090 3.960 0.000 0.000 0.220 141 G C 1.861 176.811 174.900 0.082 0.000 1.125 141 G CA 2.081 47.204 45.100 0.039 0.000 0.755 141 G HN 1.760 nan 8.290 nan 0.000 0.565 142 G N -0.229 108.633 108.800 0.103 0.000 2.402 142 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 142 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 142 G C 1.948 177.010 174.900 0.271 0.000 1.162 142 G CA 1.294 46.519 45.100 0.209 0.000 0.777 142 G HN 0.502 nan 8.290 nan 0.000 0.539 143 C N 0.550 119.957 119.300 0.178 0.000 2.440 143 C HA 0.063 4.523 4.460 0.000 0.000 0.278 143 C C 2.773 177.853 174.990 0.151 0.000 1.295 143 C CA 1.434 60.567 59.018 0.191 0.000 1.738 143 C CB -0.855 26.999 27.740 0.191 0.000 1.987 143 C HN 0.606 nan 8.230 nan 0.000 0.492 144 E N 0.133 120.399 120.200 0.112 0.000 2.106 144 E HA -0.209 4.141 4.350 0.000 0.000 0.192 144 E C 1.938 178.590 176.600 0.086 0.000 0.984 144 E CA 1.261 57.704 56.400 0.072 0.000 0.806 144 E CB -0.299 29.430 29.700 0.047 0.000 0.750 144 E HN 0.618 nan 8.360 nan 0.000 0.458 145 L N 1.049 122.358 121.223 0.142 0.000 2.017 145 L HA -0.112 4.228 4.340 0.000 0.000 0.208 145 L C 2.214 179.205 176.870 0.201 0.000 1.073 145 L CA 2.032 56.979 54.840 0.180 0.000 0.745 145 L CB -0.624 41.582 42.059 0.245 0.000 0.894 145 L HN 0.032 nan 8.230 nan 0.000 0.432 146 A N -0.555 122.386 122.820 0.202 0.000 1.902 146 A HA -0.234 4.086 4.320 0.000 0.000 0.217 146 A C 2.281 179.874 177.584 0.015 0.000 1.181 146 A CA 2.182 54.227 52.037 0.012 0.000 0.623 146 A CB -0.629 18.267 19.000 -0.173 0.000 0.818 146 A HN 0.557 nan 8.150 nan 0.000 0.443 147 M N -1.365 118.249 119.600 0.023 0.000 2.374 147 M HA -0.023 4.457 4.480 0.000 0.000 0.264 147 M C 2.071 178.348 176.300 -0.038 0.000 1.067 147 M CA 1.060 56.343 55.300 -0.028 0.000 1.103 147 M CB -0.309 32.268 32.600 -0.038 0.000 1.402 147 M HN 0.422 nan 8.290 nan 0.000 0.444 148 M N -0.899 118.700 119.600 -0.002 0.000 2.419 148 M HA -0.049 4.431 4.480 0.000 0.000 0.264 148 M C 0.704 177.003 176.300 -0.002 0.000 1.082 148 M CA 0.191 55.486 55.300 -0.009 0.000 1.119 148 M CB -0.102 32.509 32.600 0.018 0.000 1.398 148 M HN 0.241 nan 8.290 nan 0.000 0.453 149 C N 1.454 120.762 119.300 0.013 0.000 2.656 149 C HA -0.006 4.454 4.460 0.000 0.000 0.391 149 C C 1.725 176.708 174.990 -0.011 0.000 1.300 149 C CA -0.866 58.159 59.018 0.012 0.000 2.302 149 C CB 0.354 28.109 27.740 0.025 0.000 2.655 149 C HN 0.517 nan 8.230 nan 0.000 0.656 150 D N 0.612 121.006 120.400 -0.010 0.000 2.117 150 D HA 0.024 4.664 4.640 0.000 0.000 0.198 150 D C 0.344 176.637 176.300 -0.012 0.000 0.982 150 D CA 1.557 55.552 54.000 -0.007 0.000 0.828 150 D CB 0.187 40.984 40.800 -0.006 0.000 0.967 150 D HN 0.507 nan 8.370 nan 0.000 0.464 151 I N 0.420 120.967 120.570 -0.038 0.000 2.689 151 I HA 0.326 4.496 4.170 0.000 0.000 0.299 151 I C -0.597 175.489 176.117 -0.053 0.000 1.059 151 I CA -0.685 60.588 61.300 -0.045 0.000 1.055 151 I CB 3.032 40.965 38.000 -0.110 0.000 1.243 151 I HN -0.296 nan 8.210 nan 0.000 0.425 152 I N 4.948 125.531 120.570 0.022 0.000 2.447 152 I HA 0.357 4.527 4.170 0.000 0.000 0.287 152 I C -1.395 174.894 176.117 0.286 0.000 1.023 152 I CA -0.731 60.606 61.300 0.062 0.000 1.083 152 I CB 1.636 39.637 38.000 0.002 0.000 1.245 152 I HN 0.330 nan 8.210 nan 0.000 0.434 153 Y N 4.124 124.462 120.300 0.062 0.000 2.377 153 Y HA 0.718 5.268 4.550 0.000 0.000 0.339 153 Y C 0.276 176.250 175.900 0.124 0.000 1.011 153 Y CA -1.572 56.603 58.100 0.126 0.000 1.093 153 Y CB 2.147 40.749 38.460 0.236 0.000 1.201 153 Y HN 0.555 nan 8.280 nan 0.000 0.455 154 A N 1.900 124.861 122.820 0.235 0.000 2.350 154 A HA 0.764 5.084 4.320 0.000 0.000 0.324 154 A C 0.220 177.887 177.584 0.138 0.000 1.118 154 A CA -0.333 51.823 52.037 0.199 0.000 0.783 154 A CB 0.753 19.906 19.000 0.256 0.000 1.236 154 A HN 0.850 nan 8.150 nan 0.000 0.457 155 G N 0.071 108.941 108.800 0.116 0.000 2.569 155 G HA2 0.380 4.340 3.960 0.000 0.000 0.249 155 G HA3 0.380 4.340 3.960 0.000 0.000 0.249 155 G C 0.471 175.397 174.900 0.044 0.000 1.216 155 G CA -0.016 45.139 45.100 0.090 0.000 0.845 155 G HN 0.890 nan 8.290 nan 0.000 0.568 156 E N -0.078 120.142 120.200 0.032 0.000 2.187 156 E HA -0.163 4.187 4.350 0.000 0.000 0.199 156 E C 1.486 178.082 176.600 -0.007 0.000 1.004 156 E CA 1.351 57.754 56.400 0.006 0.000 0.813 156 E CB 0.113 29.817 29.700 0.006 0.000 0.736 156 E HN 0.488 nan 8.360 nan 0.000 0.468 157 K N -0.488 119.898 120.400 -0.022 0.000 2.576 157 K HA 0.339 4.659 4.320 0.000 0.000 0.209 157 K C -0.193 176.342 176.600 -0.107 0.000 1.049 157 K CA -0.117 56.135 56.287 -0.060 0.000 1.140 157 K CB 1.241 33.695 32.500 -0.077 0.000 0.871 157 K HN -0.012 nan 8.250 nan 0.000 0.479 158 A N 1.551 124.326 122.820 -0.075 0.000 2.406 158 A HA 0.182 4.502 4.320 0.000 0.000 0.243 158 A C -0.217 177.265 177.584 -0.170 0.000 1.082 158 A CA 0.174 52.111 52.037 -0.166 0.000 0.786 158 A CB 0.418 19.348 19.000 -0.117 0.000 1.029 158 A HN 0.336 nan 8.150 nan 0.000 0.495 159 Q N -0.335 119.265 119.800 -0.334 0.000 2.289 159 Q HA 0.517 4.857 4.340 0.000 0.000 0.270 159 Q C -1.968 173.854 176.000 -0.298 0.000 1.038 159 Q CA -0.165 55.549 55.803 -0.148 0.000 0.812 159 Q CB 2.100 30.814 28.738 -0.040 0.000 1.300 159 Q HN 0.649 nan 8.270 nan 0.000 0.427 160 F N 0.126 120.104 119.950 0.045 0.000 2.522 160 F HA 0.884 5.411 4.527 0.000 0.000 0.324 160 F C 0.749 176.576 175.800 0.047 0.000 1.077 160 F CA -0.481 57.542 58.000 0.040 0.000 0.944 160 F CB 2.476 41.478 39.000 0.002 0.000 1.175 160 F HN 0.575 nan 8.300 nan 0.000 0.468 161 G N 1.208 110.132 108.800 0.207 0.000 2.489 161 G HA2 0.460 4.420 3.960 0.000 0.000 0.291 161 G HA3 0.460 4.420 3.960 0.000 0.000 0.291 161 G C -2.209 172.747 174.900 0.094 0.000 1.487 161 G CA -0.827 44.350 45.100 0.129 0.000 0.795 161 G HN 0.297 nan 8.290 nan 0.000 0.513 162 Q N 0.789 120.628 119.800 0.064 0.000 2.674 162 Q HA 0.272 4.612 4.340 0.000 0.000 0.249 162 Q C -2.196 173.822 176.000 0.029 0.000 1.011 162 Q CA -1.622 54.208 55.803 0.045 0.000 0.734 162 Q CB 2.728 31.490 28.738 0.040 0.000 1.201 162 Q HN 0.435 nan 8.270 nan 0.000 0.498 163 P HA 0.031 nan 4.420 nan 0.000 0.253 163 P C 0.492 177.794 177.300 0.003 0.000 1.260 163 P CA 0.224 63.328 63.100 0.007 0.000 0.800 163 P CB 0.641 32.337 31.700 -0.007 0.000 1.162 164 E N 0.268 120.472 120.200 0.008 0.000 2.147 164 E HA -0.206 4.144 4.350 0.000 0.000 0.199 164 E C 1.723 178.327 176.600 0.007 0.000 1.005 164 E CA 1.039 57.443 56.400 0.007 0.000 0.810 164 E CB -1.019 28.688 29.700 0.011 0.000 0.736 164 E HN 0.187 nan 8.360 nan 0.000 0.460 165 I N 0.297 120.872 120.570 0.009 0.000 2.264 165 I HA -0.218 3.952 4.170 0.000 0.000 0.248 165 I C 1.621 177.741 176.117 0.005 0.000 1.111 165 I CA 1.288 62.593 61.300 0.008 0.000 1.382 165 I CB -0.062 37.943 38.000 0.009 0.000 1.060 165 I HN 0.108 nan 8.210 nan 0.000 0.418 166 L N -0.555 120.669 121.223 0.002 0.000 2.362 166 L HA -0.114 4.226 4.340 0.000 0.000 0.219 166 L C 1.703 178.571 176.870 -0.003 0.000 1.134 166 L CA 0.709 55.548 54.840 -0.001 0.000 0.807 166 L CB -0.517 41.538 42.059 -0.005 0.000 0.927 166 L HN 0.241 nan 8.230 nan 0.000 0.447 167 L N -0.501 120.721 121.223 -0.002 0.000 2.700 167 L HA 0.296 4.636 4.340 0.000 0.000 0.234 167 L C 1.259 178.131 176.870 0.004 0.000 1.156 167 L CA 0.177 55.016 54.840 -0.002 0.000 0.946 167 L CB 0.012 42.068 42.059 -0.004 0.000 1.216 167 L HN 0.353 nan 8.230 nan 0.000 0.493 168 G N 0.512 109.315 108.800 0.006 0.000 2.176 168 G HA2 -0.268 3.692 3.960 0.000 0.000 0.252 168 G HA3 -0.268 3.692 3.960 0.000 0.000 0.252 168 G C 0.176 175.085 174.900 0.015 0.000 1.024 168 G CA 0.630 45.735 45.100 0.009 0.000 0.755 168 G HN 0.350 nan 8.290 nan 0.000 0.507 169 T N -0.856 113.707 114.554 0.014 0.000 2.778 169 T HA 0.742 5.092 4.350 0.000 0.000 0.293 169 T C -0.198 174.513 174.700 0.018 0.000 1.144 169 T CA -0.072 62.040 62.100 0.020 0.000 1.010 169 T CB 1.473 70.353 68.868 0.020 0.000 1.325 169 T HN 1.239 nan 8.240 nan 0.000 0.515 170 I N -0.372 120.210 120.570 0.021 0.000 2.957 170 I HA 0.789 4.959 4.170 0.000 0.000 0.310 170 I C -2.812 173.315 176.117 0.016 0.000 1.063 170 I CA -3.139 58.172 61.300 0.018 0.000 1.033 170 I CB 1.929 39.941 38.000 0.021 0.000 1.230 170 I HN 0.340 nan 8.210 nan 0.000 0.447 171 P HA 0.147 nan 4.420 nan 0.000 0.265 171 P C 0.318 177.624 177.300 0.009 0.000 1.193 171 P CA 0.127 63.235 63.100 0.013 0.000 0.765 171 P CB 0.661 32.369 31.700 0.014 0.000 0.823 172 G N 1.715 110.519 108.800 0.005 0.000 3.519 172 G HA2 0.373 4.333 3.960 0.000 0.000 0.269 172 G HA3 0.373 4.333 3.960 0.000 0.000 0.269 172 G C 0.415 175.311 174.900 -0.006 0.000 1.028 172 G CA 0.099 45.199 45.100 -0.000 0.000 0.809 172 G HN 0.600 nan 8.290 nan 0.000 0.521 173 A N -0.214 122.605 122.820 -0.002 0.000 2.959 173 A HA 0.594 4.914 4.320 0.000 0.000 0.280 173 A C 1.316 178.896 177.584 -0.006 0.000 0.953 173 A CA 0.529 52.564 52.037 -0.004 0.000 1.047 173 A CB -0.411 18.590 19.000 0.002 0.000 1.147 173 A HN 1.416 nan 8.150 nan 0.000 0.489 174 G N -0.990 107.803 108.800 -0.012 0.000 2.157 174 G HA2 -0.184 3.776 3.960 0.000 0.000 0.248 174 G HA3 -0.184 3.776 3.960 0.000 0.000 0.248 174 G C 1.315 176.202 174.900 -0.022 0.000 0.979 174 G CA 0.679 45.764 45.100 -0.024 0.000 0.650 174 G HN 1.526 nan 8.290 nan 0.000 0.529 175 G N 0.243 109.039 108.800 -0.006 0.000 2.450 175 G HA2 0.038 3.998 3.960 0.000 0.000 0.220 175 G HA3 0.038 3.998 3.960 0.000 0.000 0.220 175 G C 1.800 176.697 174.900 -0.005 0.000 1.130 175 G CA 2.337 47.438 45.100 0.001 0.000 0.760 175 G HN 1.539 nan 8.290 nan 0.000 0.557 176 T N -3.075 111.476 114.554 -0.005 0.000 3.100 176 T HA 0.164 4.514 4.350 0.000 0.000 0.253 176 T C 2.014 176.706 174.700 -0.014 0.000 1.118 176 T CA 0.739 62.836 62.100 -0.005 0.000 1.058 176 T CB 0.235 69.105 68.868 0.002 0.000 0.953 176 T HN 0.156 nan 8.240 nan 0.000 0.515 177 Q N 1.198 120.982 119.800 -0.026 0.000 2.388 177 Q HA 0.307 4.647 4.340 0.000 0.000 0.204 177 Q C 2.534 178.489 176.000 -0.075 0.000 0.946 177 Q CA 0.684 56.463 55.803 -0.039 0.000 0.880 177 Q CB -0.126 28.588 28.738 -0.040 0.000 0.997 177 Q HN 0.494 nan 8.270 nan 0.000 0.552 178 R N 0.458 120.897 120.500 -0.101 0.000 2.115 178 R HA -0.028 4.312 4.340 0.000 0.000 0.226 178 R C 2.269 178.499 176.300 -0.117 0.000 1.100 178 R CA 0.586 56.591 56.100 -0.158 0.000 0.980 178 R CB -0.236 29.968 30.300 -0.160 0.000 0.875 178 R HN 0.078 nan 8.270 nan 0.000 0.445 179 L N 0.814 121.994 121.223 -0.071 0.000 2.027 179 L HA -0.112 4.228 4.340 0.000 0.000 0.206 179 L C 1.879 178.721 176.870 -0.046 0.000 1.074 179 L CA 1.985 56.792 54.840 -0.055 0.000 0.745 179 L CB -0.763 41.280 42.059 -0.027 0.000 0.898 179 L HN 0.034 nan 8.230 nan 0.000 0.433 180 T N -0.183 114.352 114.554 -0.032 0.000 2.684 180 T HA -0.203 4.147 4.350 0.000 0.000 0.267 180 T C 1.959 176.654 174.700 -0.009 0.000 1.036 180 T CA 1.792 63.882 62.100 -0.016 0.000 1.148 180 T CB -0.311 68.553 68.868 -0.007 0.000 0.863 180 T HN 0.350 nan 8.240 nan 0.000 0.436 181 R N 0.890 121.381 120.500 -0.015 0.000 2.152 181 R HA 0.054 4.394 4.340 0.000 0.000 0.232 181 R C 2.556 178.877 176.300 0.035 0.000 1.117 181 R CA 1.178 57.294 56.100 0.027 0.000 0.981 181 R CB -0.273 30.033 30.300 0.010 0.000 0.870 181 R HN 0.392 nan 8.270 nan 0.000 0.451 182 A N -0.199 122.609 122.820 -0.021 0.000 1.956 182 A HA 0.065 4.385 4.320 0.000 0.000 0.212 182 A C 1.947 179.515 177.584 -0.027 0.000 1.188 182 A CA 0.370 52.394 52.037 -0.021 0.000 0.675 182 A CB 0.390 19.348 19.000 -0.071 0.000 0.845 182 A HN 0.109 nan 8.150 nan 0.000 0.455 183 V N -0.937 118.956 119.914 -0.035 0.000 3.644 183 V HA 0.409 4.529 4.120 0.000 0.000 0.267 183 V C 1.066 177.149 176.094 -0.018 0.000 1.277 183 V CA 1.026 63.305 62.300 -0.036 0.000 1.096 183 V CB -0.337 31.457 31.823 -0.048 0.000 0.828 183 V HN 1.128 nan 8.190 nan 0.000 0.446 184 G N 0.368 109.164 108.800 -0.008 0.000 2.690 184 G HA2 -0.204 3.756 3.960 0.000 0.000 0.686 184 G HA3 -0.204 3.756 3.960 0.000 0.000 0.686 184 G C 0.303 175.202 174.900 -0.002 0.000 1.277 184 G CA 0.189 45.288 45.100 -0.002 0.000 0.799 184 G HN 0.185 nan 8.290 nan 0.000 0.613 185 K N 0.072 120.473 120.400 0.002 0.000 2.026 185 K HA -0.072 4.248 4.320 0.000 0.000 0.208 185 K C 2.815 179.416 176.600 0.001 0.000 1.048 185 K CA 2.219 58.507 56.287 0.002 0.000 0.929 185 K CB -0.358 32.144 32.500 0.004 0.000 0.713 185 K HN 0.541 nan 8.250 nan 0.000 0.439 186 S N 0.689 116.389 115.700 0.000 0.000 2.359 186 S HA -0.179 4.291 4.470 0.000 0.000 0.222 186 S C 1.892 176.492 174.600 0.000 0.000 1.038 186 S CA 1.525 59.725 58.200 0.000 0.000 1.051 186 S CB -0.370 62.829 63.200 -0.001 0.000 0.944 186 S HN 0.356 nan 8.310 nan 0.000 0.433 187 L N 1.593 122.815 121.223 -0.002 0.000 2.056 187 L HA 0.133 4.473 4.340 0.000 0.000 0.207 187 L C 2.471 179.341 176.870 0.000 0.000 1.078 187 L CA 2.006 56.845 54.840 -0.002 0.000 0.749 187 L CB -1.176 40.878 42.059 -0.008 0.000 0.901 187 L HN 0.344 nan 8.230 nan 0.000 0.433 188 A N -0.895 121.923 122.820 -0.002 0.000 1.908 188 A HA -0.229 4.091 4.320 0.000 0.000 0.218 188 A C 2.236 179.823 177.584 0.005 0.000 1.181 188 A CA 2.097 54.133 52.037 -0.001 0.000 0.627 188 A CB -0.523 18.474 19.000 -0.004 0.000 0.818 188 A HN 0.450 nan 8.150 nan 0.000 0.445 189 M N -0.859 118.743 119.600 0.005 0.000 2.117 189 M HA -0.140 4.340 4.480 0.000 0.000 0.262 189 M C 2.058 178.363 176.300 0.008 0.000 1.065 189 M CA 1.632 56.936 55.300 0.006 0.000 1.114 189 M CB -1.244 31.359 32.600 0.005 0.000 1.361 189 M HN 0.609 nan 8.290 nan 0.000 0.408 190 E N -0.000 120.205 120.200 0.008 0.000 2.058 190 E HA -0.194 4.156 4.350 0.000 0.000 0.194 190 E C 2.052 178.661 176.600 0.015 0.000 0.997 190 E CA 1.351 57.757 56.400 0.011 0.000 0.801 190 E CB 0.042 29.748 29.700 0.010 0.000 0.746 190 E HN 0.438 nan 8.360 nan 0.000 0.450 191 M N -0.291 119.319 119.600 0.017 0.000 2.099 191 M HA -0.156 4.324 4.480 0.000 0.000 0.262 191 M C 2.347 178.661 176.300 0.023 0.000 1.067 191 M CA 1.027 56.342 55.300 0.025 0.000 1.124 191 M CB -0.023 32.595 32.600 0.030 0.000 1.353 191 M HN 0.040 nan 8.290 nan 0.000 0.410 192 V N 0.707 120.632 119.914 0.018 0.000 2.427 192 V HA -0.212 3.908 4.120 0.000 0.000 0.248 192 V C 2.141 178.243 176.094 0.014 0.000 1.051 192 V CA 1.470 63.780 62.300 0.017 0.000 1.048 192 V CB -0.544 31.287 31.823 0.013 0.000 0.666 192 V HN 0.467 nan 8.190 nan 0.000 0.456 193 L N 0.175 121.406 121.223 0.013 0.000 2.341 193 L HA -0.026 4.314 4.340 0.000 0.000 0.214 193 L C 2.416 179.293 176.870 0.011 0.000 1.115 193 L CA 1.623 56.469 54.840 0.011 0.000 0.820 193 L CB -0.605 41.459 42.059 0.009 0.000 0.944 193 L HN 0.571 nan 8.230 nan 0.000 0.452 194 T N -5.165 109.397 114.554 0.013 0.000 3.000 194 T HA 0.241 4.591 4.350 0.000 0.000 0.248 194 T C 1.499 176.208 174.700 0.014 0.000 1.034 194 T CA 0.587 62.694 62.100 0.013 0.000 1.060 194 T CB 0.819 69.695 68.868 0.014 0.000 0.983 194 T HN 0.317 nan 8.240 nan 0.000 0.482 195 G N 1.616 110.426 108.800 0.018 0.000 2.143 195 G HA2 -0.191 3.769 3.960 0.000 0.000 0.249 195 G HA3 -0.191 3.769 3.960 0.000 0.000 0.249 195 G C -0.370 174.546 174.900 0.026 0.000 0.981 195 G CA 0.045 45.157 45.100 0.020 0.000 0.665 195 G HN 0.606 nan 8.290 nan 0.000 0.528 196 D N 0.249 120.667 120.400 0.029 0.000 2.382 196 D HA 0.437 5.077 4.640 0.000 0.000 0.240 196 D C 1.201 177.533 176.300 0.053 0.000 1.146 196 D CA 0.198 54.219 54.000 0.036 0.000 0.897 196 D CB 0.471 41.289 40.800 0.031 0.000 1.197 196 D HN 0.417 nan 8.370 nan 0.000 0.432 197 R N 0.749 121.288 120.500 0.065 0.000 2.573 197 R HA 0.650 4.990 4.340 0.000 0.000 0.272 197 R C 0.008 176.364 176.300 0.092 0.000 1.009 197 R CA -0.822 55.334 56.100 0.093 0.000 1.059 197 R CB 1.245 31.611 30.300 0.110 0.000 1.112 197 R HN 0.478 nan 8.270 nan 0.000 0.517 198 I N -2.025 118.620 120.570 0.125 0.000 2.740 198 I HA 0.487 4.657 4.170 0.000 0.000 0.303 198 I C 0.204 176.410 176.117 0.148 0.000 1.044 198 I CA -0.938 60.428 61.300 0.110 0.000 1.064 198 I CB 2.227 40.280 38.000 0.089 0.000 1.249 198 I HN 0.600 nan 8.210 nan 0.000 0.433 199 S N 3.595 119.356 115.700 0.102 0.000 2.634 199 S HA 0.515 4.985 4.470 0.000 0.000 0.261 199 S C 1.239 175.926 174.600 0.145 0.000 1.271 199 S CA -0.083 58.176 58.200 0.099 0.000 0.985 199 S CB 1.435 64.664 63.200 0.047 0.000 0.968 199 S HN 0.986 nan 8.310 nan 0.000 0.568 200 A N 0.493 123.392 122.820 0.132 0.000 1.902 200 A HA -0.081 4.239 4.320 0.000 0.000 0.217 200 A C 2.230 179.837 177.584 0.039 0.000 1.181 200 A CA 1.649 53.776 52.037 0.149 0.000 0.623 200 A CB -1.225 17.834 19.000 0.099 0.000 0.818 200 A HN 0.803 nan 8.150 nan 0.000 0.443 201 Q N 0.486 120.294 119.800 0.012 0.000 2.084 201 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 201 Q C 1.556 177.541 176.000 -0.025 0.000 0.978 201 Q CA 1.774 57.565 55.803 -0.020 0.000 0.844 201 Q CB -0.371 28.357 28.738 -0.017 0.000 0.898 201 Q HN 0.636 nan 8.270 nan 0.000 0.426 202 D N 0.013 120.409 120.400 -0.007 0.000 2.097 202 D HA -0.090 4.550 4.640 0.000 0.000 0.197 202 D C 1.758 178.027 176.300 -0.052 0.000 0.984 202 D CA 1.492 55.482 54.000 -0.016 0.000 0.826 202 D CB -0.322 40.483 40.800 0.009 0.000 0.973 202 D HN 0.277 nan 8.370 nan 0.000 0.460 203 A N 0.947 123.723 122.820 -0.074 0.000 1.940 203 A HA -0.223 4.097 4.320 0.000 0.000 0.219 203 A C 2.090 179.565 177.584 -0.181 0.000 1.176 203 A CA 1.739 53.654 52.037 -0.204 0.000 0.631 203 A CB -0.441 18.299 19.000 -0.433 0.000 0.814 203 A HN 0.151 nan 8.150 nan 0.000 0.446 204 K N -1.084 119.241 120.400 -0.125 0.000 2.031 204 K HA -0.178 4.142 4.320 0.000 0.000 0.205 204 K C 2.307 178.854 176.600 -0.087 0.000 1.049 204 K CA 1.557 57.778 56.287 -0.110 0.000 0.939 204 K CB -0.158 32.279 32.500 -0.105 0.000 0.717 204 K HN 0.414 nan 8.250 nan 0.000 0.438 205 Q N 0.152 119.909 119.800 -0.071 0.000 2.135 205 Q HA -0.080 4.260 4.340 0.000 0.000 0.204 205 Q C 1.571 177.539 176.000 -0.053 0.000 0.981 205 Q CA 1.886 57.656 55.803 -0.055 0.000 0.856 205 Q CB -0.120 28.592 28.738 -0.043 0.000 0.902 205 Q HN 0.429 nan 8.270 nan 0.000 0.425 206 A N -1.523 121.259 122.820 -0.064 0.000 2.169 206 A HA 0.343 4.663 4.320 0.000 0.000 0.212 206 A C 1.536 179.082 177.584 -0.064 0.000 1.153 206 A CA 0.927 52.928 52.037 -0.060 0.000 0.756 206 A CB -0.338 18.621 19.000 -0.067 0.000 0.813 206 A HN 0.570 nan 8.150 nan 0.000 0.471 207 G N -1.724 107.029 108.800 -0.077 0.000 2.157 207 G HA2 -0.222 3.738 3.960 0.000 0.000 0.239 207 G HA3 -0.222 3.738 3.960 0.000 0.000 0.239 207 G C 0.732 175.576 174.900 -0.093 0.000 0.982 207 G CA 0.514 45.574 45.100 -0.066 0.000 0.650 207 G HN 0.731 nan 8.290 nan 0.000 0.527 208 L N 0.666 121.795 121.223 -0.156 0.000 2.072 208 L HA 0.463 4.803 4.340 0.000 0.000 0.205 208 L C 1.534 178.262 176.870 -0.235 0.000 1.079 208 L CA 2.321 57.023 54.840 -0.231 0.000 0.752 208 L CB 0.052 41.886 42.059 -0.376 0.000 0.906 208 L HN 0.971 nan 8.230 nan 0.000 0.436 209 V N -3.614 116.168 119.914 -0.219 0.000 2.823 209 V HA 0.553 4.673 4.120 0.000 0.000 0.312 209 V C 0.654 176.712 176.094 -0.060 0.000 1.072 209 V CA 0.121 62.346 62.300 -0.125 0.000 0.937 209 V CB 1.555 33.297 31.823 -0.135 0.000 1.013 209 V HN 0.185 nan 8.190 nan 0.000 0.430 210 S N 1.482 117.195 115.700 0.022 0.000 2.517 210 S HA 0.397 4.867 4.470 0.000 0.000 0.214 210 S C 0.416 174.954 174.600 -0.104 0.000 0.991 210 S CA -0.221 57.981 58.200 0.002 0.000 0.906 210 S CB -0.179 63.072 63.200 0.085 0.000 0.789 210 S HN 0.783 nan 8.310 nan 0.000 0.513 211 K N 0.757 121.041 120.400 -0.193 0.000 2.532 211 K HA 0.554 4.874 4.320 0.000 0.000 0.265 211 K C -1.595 174.685 176.600 -0.533 0.000 0.948 211 K CA -0.364 55.596 56.287 -0.545 0.000 0.842 211 K CB 2.279 34.148 32.500 -1.053 0.000 1.392 211 K HN 0.090 nan 8.250 nan 0.000 0.436 212 I N 2.247 122.393 120.570 -0.706 0.000 2.466 212 I HA 0.438 4.608 4.170 0.000 0.000 0.289 212 I C -1.080 174.630 176.117 -0.677 0.000 1.026 212 I CA -0.734 60.290 61.300 -0.459 0.000 1.078 212 I CB 1.025 38.879 38.000 -0.244 0.000 1.249 212 I HN 0.363 nan 8.210 nan 0.000 0.429 213 F N 5.780 125.691 119.950 -0.065 0.000 2.593 213 F HA 0.576 5.103 4.527 0.000 0.000 0.320 213 F C -2.338 173.451 175.800 -0.018 0.000 1.060 213 F CA -2.618 55.352 58.000 -0.049 0.000 0.940 213 F CB 1.284 40.256 39.000 -0.046 0.000 1.268 213 F HN 0.167 nan 8.300 nan 0.000 0.475 214 P HA 0.039 nan 4.420 nan 0.000 0.267 214 P C 0.902 178.263 177.300 0.102 0.000 1.200 214 P CA 0.098 63.261 63.100 0.107 0.000 0.772 214 P CB 0.600 32.350 31.700 0.085 0.000 0.855 215 V N 2.711 122.662 119.914 0.063 0.000 2.278 215 V HA -0.306 3.814 4.120 0.000 0.000 0.251 215 V C 1.867 177.992 176.094 0.051 0.000 1.062 215 V CA 2.271 64.603 62.300 0.052 0.000 1.038 215 V CB -1.338 30.500 31.823 0.025 0.000 0.646 215 V HN 0.616 nan 8.190 nan 0.000 0.447 216 E N 0.797 121.021 120.200 0.041 0.000 2.150 216 E HA -0.143 4.207 4.350 0.000 0.000 0.193 216 E C 2.010 178.625 176.600 0.025 0.000 0.985 216 E CA 1.553 57.971 56.400 0.030 0.000 0.814 216 E CB -0.500 29.214 29.700 0.023 0.000 0.752 216 E HN 0.803 nan 8.360 nan 0.000 0.466 217 T N -1.885 112.686 114.554 0.028 0.000 3.054 217 T HA 0.191 4.541 4.350 0.000 0.000 0.255 217 T C 1.532 176.210 174.700 -0.037 0.000 1.035 217 T CA -0.282 61.812 62.100 -0.010 0.000 0.941 217 T CB -0.080 68.773 68.868 -0.026 0.000 1.026 217 T HN 0.066 nan 8.240 nan 0.000 0.533 218 L N 2.229 123.478 121.223 0.044 0.000 1.978 218 L HA -0.089 4.251 4.340 0.000 0.000 0.218 218 L C 2.415 179.315 176.870 0.051 0.000 1.075 218 L CA 1.932 56.828 54.840 0.093 0.000 0.767 218 L CB -0.896 41.261 42.059 0.165 0.000 0.890 218 L HN 0.193 nan 8.230 nan 0.000 0.434 219 V N -0.049 119.897 119.914 0.053 0.000 2.490 219 V HA -0.290 3.830 4.120 0.000 0.000 0.250 219 V C 2.583 178.677 176.094 -0.001 0.000 1.061 219 V CA 1.981 64.308 62.300 0.044 0.000 1.064 219 V CB -0.891 30.961 31.823 0.048 0.000 0.670 219 V HN 0.670 nan 8.190 nan 0.000 0.461 220 E N 0.231 120.412 120.200 -0.033 0.000 2.051 220 E HA -0.242 4.108 4.350 0.000 0.000 0.192 220 E C 2.187 178.726 176.600 -0.101 0.000 0.991 220 E CA 1.377 57.743 56.400 -0.057 0.000 0.799 220 E CB -0.063 29.601 29.700 -0.061 0.000 0.748 220 E HN 0.611 nan 8.360 nan 0.000 0.449 221 E N 0.323 120.400 120.200 -0.206 0.000 2.110 221 E HA -0.185 4.165 4.350 0.000 0.000 0.193 221 E C 1.992 178.549 176.600 -0.072 0.000 0.988 221 E CA 1.037 57.225 56.400 -0.354 0.000 0.804 221 E CB -0.223 28.800 29.700 -1.128 0.000 0.745 221 E HN 0.389 nan 8.360 nan 0.000 0.458 222 A N 1.062 123.909 122.820 0.046 0.000 1.969 222 A HA -0.103 4.217 4.320 0.000 0.000 0.218 222 A C 2.254 179.810 177.584 -0.047 0.000 1.169 222 A CA 0.786 52.848 52.037 0.042 0.000 0.635 222 A CB -0.500 18.516 19.000 0.026 0.000 0.810 222 A HN 0.139 nan 8.150 nan 0.000 0.445 223 I N -0.546 120.003 120.570 -0.035 0.000 2.353 223 I HA -0.270 3.900 4.170 0.000 0.000 0.248 223 I C 2.716 178.810 176.117 -0.038 0.000 1.119 223 I CA 1.106 62.379 61.300 -0.045 0.000 1.417 223 I CB -0.276 37.701 38.000 -0.038 0.000 1.078 223 I HN 0.431 nan 8.210 nan 0.000 0.421 224 Q N -0.520 119.263 119.800 -0.028 0.000 2.084 224 Q HA -0.261 4.079 4.340 0.000 0.000 0.202 224 Q C 2.515 178.522 176.000 0.011 0.000 0.978 224 Q CA 1.828 57.623 55.803 -0.013 0.000 0.844 224 Q CB -0.424 28.300 28.738 -0.024 0.000 0.898 224 Q HN 0.600 nan 8.270 nan 0.000 0.426 225 C N 0.374 119.695 119.300 0.035 0.000 2.446 225 C HA -0.037 4.423 4.460 0.000 0.000 0.277 225 C C 2.845 177.822 174.990 -0.020 0.000 1.275 225 C CA 0.949 59.994 59.018 0.044 0.000 1.727 225 C CB -0.958 26.822 27.740 0.068 0.000 2.010 225 C HN 0.590 nan 8.230 nan 0.000 0.486 226 A N -0.338 122.448 122.820 -0.058 0.000 1.969 226 A HA -0.157 4.163 4.320 0.000 0.000 0.218 226 A C 2.078 179.634 177.584 -0.046 0.000 1.169 226 A CA 1.712 53.709 52.037 -0.068 0.000 0.635 226 A CB -0.644 18.302 19.000 -0.090 0.000 0.810 226 A HN 0.780 nan 8.150 nan 0.000 0.445 227 E N 0.026 120.208 120.200 -0.031 0.000 2.017 227 E HA -0.195 4.155 4.350 0.000 0.000 0.193 227 E C 1.999 178.599 176.600 -0.001 0.000 0.997 227 E CA 1.346 57.735 56.400 -0.017 0.000 0.804 227 E CB -0.139 29.556 29.700 -0.009 0.000 0.757 227 E HN 0.521 nan 8.360 nan 0.000 0.448 228 K N 0.372 120.778 120.400 0.010 0.000 2.034 228 K HA -0.217 4.103 4.320 0.000 0.000 0.214 228 K C 2.237 178.846 176.600 0.015 0.000 1.051 228 K CA 1.440 57.742 56.287 0.024 0.000 0.931 228 K CB -0.423 32.098 32.500 0.035 0.000 0.715 228 K HN 0.196 nan 8.250 nan 0.000 0.446 229 I N 1.018 121.586 120.570 -0.003 0.000 2.226 229 I HA -0.269 3.901 4.170 0.000 0.000 0.245 229 I C 2.457 178.559 176.117 -0.025 0.000 1.100 229 I CA 1.192 62.480 61.300 -0.019 0.000 1.374 229 I CB -0.335 37.646 38.000 -0.032 0.000 1.057 229 I HN 0.161 nan 8.210 nan 0.000 0.413 230 A N 0.299 123.106 122.820 -0.021 0.000 2.121 230 A HA -0.184 4.136 4.320 0.000 0.000 0.218 230 A C 1.999 179.590 177.584 0.011 0.000 1.154 230 A CA 1.451 53.477 52.037 -0.018 0.000 0.679 230 A CB -0.590 18.394 19.000 -0.026 0.000 0.795 230 A HN 0.400 nan 8.150 nan 0.000 0.458 231 N N 0.827 119.545 118.700 0.031 0.000 2.188 231 N HA -0.065 4.675 4.740 0.000 0.000 0.184 231 N C 0.436 176.028 175.510 0.137 0.000 1.018 231 N CA 0.571 53.673 53.050 0.087 0.000 0.858 231 N CB -0.309 38.233 38.487 0.092 0.000 0.989 231 N HN 0.509 nan 8.380 nan 0.000 0.426 232 N N -0.017 118.691 118.700 0.015 0.000 2.327 232 N HA -0.042 4.698 4.740 0.000 0.000 0.257 232 N C -0.013 175.293 175.510 -0.340 0.000 1.281 232 N CA -0.036 52.884 53.050 -0.216 0.000 0.942 232 N CB 0.209 38.555 38.487 -0.236 0.000 1.199 232 N HN -0.052 nan 8.380 nan 0.000 0.532 233 S N -0.252 114.991 115.700 -0.761 0.000 2.516 233 S HA 0.033 4.503 4.470 0.000 0.000 0.282 233 S C 1.124 175.600 174.600 -0.208 0.000 1.286 233 S CA -0.223 57.719 58.200 -0.431 0.000 1.066 233 S CB 0.269 63.164 63.200 -0.508 0.000 0.884 233 S HN 0.346 nan 8.310 nan 0.000 0.491 234 K N 3.853 124.198 120.400 -0.092 0.000 2.097 234 K HA -0.052 4.268 4.320 0.000 0.000 0.205 234 K C 1.827 178.397 176.600 -0.050 0.000 1.050 234 K CA 1.526 57.779 56.287 -0.056 0.000 0.938 234 K CB -0.199 32.289 32.500 -0.020 0.000 0.718 234 K HN 0.781 nan 8.250 nan 0.000 0.442 235 I N 0.873 121.419 120.570 -0.039 0.000 2.315 235 I HA -0.251 3.919 4.170 0.000 0.000 0.248 235 I C 1.584 177.672 176.117 -0.048 0.000 1.117 235 I CA 1.115 62.400 61.300 -0.024 0.000 1.404 235 I CB 0.124 38.127 38.000 0.005 0.000 1.071 235 I HN 0.076 nan 8.210 nan 0.000 0.419 236 I N 0.133 120.647 120.570 -0.093 0.000 2.353 236 I HA -0.163 4.007 4.170 0.000 0.000 0.248 236 I C 2.622 178.687 176.117 -0.087 0.000 1.119 236 I CA 1.107 62.344 61.300 -0.104 0.000 1.417 236 I CB -1.311 36.583 38.000 -0.177 0.000 1.078 236 I HN 0.125 nan 8.210 nan 0.000 0.421 237 V N 1.525 121.378 119.914 -0.102 0.000 2.407 237 V HA -0.232 3.888 4.120 0.000 0.000 0.248 237 V C 2.821 178.890 176.094 -0.042 0.000 1.055 237 V CA 1.746 64.001 62.300 -0.074 0.000 1.049 237 V CB -0.944 30.832 31.823 -0.078 0.000 0.662 237 V HN 0.445 nan 8.190 nan 0.000 0.455 238 A N -0.793 122.006 122.820 -0.035 0.000 1.933 238 A HA -0.216 4.104 4.320 0.000 0.000 0.218 238 A C 2.212 179.789 177.584 -0.011 0.000 1.175 238 A CA 2.067 54.093 52.037 -0.018 0.000 0.628 238 A CB -0.422 18.570 19.000 -0.012 0.000 0.814 238 A HN 0.505 nan 8.150 nan 0.000 0.444 239 M N -0.665 118.927 119.600 -0.013 0.000 2.132 239 M HA -0.086 4.394 4.480 0.000 0.000 0.263 239 M C 2.546 178.846 176.300 0.001 0.000 1.065 239 M CA 1.327 56.626 55.300 -0.002 0.000 1.122 239 M CB -0.364 32.236 32.600 0.001 0.000 1.365 239 M HN 0.461 nan 8.290 nan 0.000 0.411 240 A N 0.748 123.564 122.820 -0.007 0.000 1.877 240 A HA -0.225 4.095 4.320 0.000 0.000 0.216 240 A C 2.115 179.698 177.584 -0.001 0.000 1.186 240 A CA 2.143 54.178 52.037 -0.004 0.000 0.620 240 A CB -0.698 18.293 19.000 -0.014 0.000 0.822 240 A HN 0.483 nan 8.150 nan 0.000 0.443 241 K N -0.205 120.194 120.400 -0.003 0.000 2.057 241 K HA -0.191 4.129 4.320 0.000 0.000 0.207 241 K C 1.970 178.579 176.600 0.016 0.000 1.049 241 K CA 1.754 58.045 56.287 0.007 0.000 0.931 241 K CB -0.208 32.293 32.500 0.001 0.000 0.714 241 K HN 0.575 nan 8.250 nan 0.000 0.440 242 E N -0.119 120.087 120.200 0.010 0.000 2.106 242 E HA -0.157 4.193 4.350 0.000 0.000 0.192 242 E C 1.886 178.493 176.600 0.012 0.000 0.984 242 E CA 1.046 57.454 56.400 0.013 0.000 0.806 242 E CB 0.013 29.718 29.700 0.008 0.000 0.750 242 E HN 0.314 nan 8.360 nan 0.000 0.458 243 S N -0.512 115.190 115.700 0.003 0.000 2.355 243 S HA -0.117 4.353 4.470 0.000 0.000 0.222 243 S C 2.007 176.593 174.600 -0.022 0.000 1.031 243 S CA 1.030 59.224 58.200 -0.011 0.000 0.993 243 S CB -0.091 63.102 63.200 -0.010 0.000 0.859 243 S HN 0.145 nan 8.310 nan 0.000 0.453 244 V N 2.965 122.873 119.914 -0.010 0.000 2.332 244 V HA -0.163 3.957 4.120 0.000 0.000 0.248 244 V C 2.327 178.431 176.094 0.018 0.000 1.055 244 V CA 1.855 64.146 62.300 -0.014 0.000 1.038 244 V CB -0.874 30.961 31.823 0.021 0.000 0.651 244 V HN 0.470 nan 8.190 nan 0.000 0.450 245 N N 0.520 119.269 118.700 0.082 0.000 2.223 245 N HA -0.108 4.632 4.740 0.000 0.000 0.185 245 N C 1.826 177.421 175.510 0.142 0.000 1.016 245 N CA 1.554 54.713 53.050 0.181 0.000 0.863 245 N CB -0.446 38.111 38.487 0.117 0.000 0.983 245 N HN 0.504 nan 8.380 nan 0.000 0.429 246 A N 0.706 123.545 122.820 0.031 0.000 2.125 246 A HA 0.047 4.367 4.320 0.000 0.000 0.219 246 A C 2.206 179.741 177.584 -0.081 0.000 1.156 246 A CA 1.452 53.486 52.037 -0.004 0.000 0.671 246 A CB -0.550 18.437 19.000 -0.022 0.000 0.794 246 A HN 0.290 nan 8.150 nan 0.000 0.459 247 A N -1.353 121.335 122.820 -0.220 0.000 2.125 247 A HA 0.070 4.390 4.320 0.000 0.000 0.219 247 A C 1.356 178.607 177.584 -0.555 0.000 1.156 247 A CA 1.147 52.920 52.037 -0.440 0.000 0.671 247 A CB -0.631 17.980 19.000 -0.647 0.000 0.794 247 A HN 0.519 nan 8.150 nan 0.000 0.459 248 F N -0.763 119.178 119.950 -0.015 0.000 2.678 248 F HA 0.232 4.759 4.527 0.000 0.000 0.305 248 F C 1.272 177.066 175.800 -0.011 0.000 1.090 248 F CA 0.027 58.020 58.000 -0.013 0.000 1.272 248 F CB 0.580 39.572 39.000 -0.012 0.000 1.060 248 F HN 0.140 nan 8.300 nan 0.000 0.576 249 E N 0.820 121.078 120.200 0.096 0.000 2.562 249 E HA 0.255 4.605 4.350 0.000 0.000 0.214 249 E C 0.371 176.985 176.600 0.024 0.000 0.979 249 E CA 0.387 56.825 56.400 0.064 0.000 1.002 249 E CB 0.607 30.342 29.700 0.059 0.000 1.048 249 E HN 0.418 nan 8.360 nan 0.000 0.488 250 M N -1.354 118.245 119.600 -0.001 0.000 2.949 250 M HA 0.364 4.844 4.480 0.000 0.000 0.270 250 M C -0.314 175.969 176.300 -0.028 0.000 1.221 250 M CA -1.000 54.292 55.300 -0.012 0.000 0.818 250 M CB 1.269 33.859 32.600 -0.017 0.000 1.635 250 M HN -0.174 nan 8.290 nan 0.000 0.492 251 T N -0.551 113.988 114.554 -0.025 0.000 2.802 251 T HA 0.217 4.567 4.350 0.000 0.000 0.305 251 T C 0.881 175.554 174.700 -0.046 0.000 1.053 251 T CA -0.512 61.569 62.100 -0.031 0.000 1.058 251 T CB 0.934 69.788 68.868 -0.023 0.000 0.988 251 T HN 0.686 nan 8.240 nan 0.000 0.539 252 L N 1.740 122.932 121.223 -0.052 0.000 2.043 252 L HA -0.056 4.284 4.340 0.000 0.000 0.212 252 L C 2.597 179.434 176.870 -0.056 0.000 1.075 252 L CA 2.214 57.017 54.840 -0.062 0.000 0.752 252 L CB -1.749 40.275 42.059 -0.058 0.000 0.891 252 L HN 0.985 nan 8.230 nan 0.000 0.432 253 T N -0.346 114.182 114.554 -0.043 0.000 2.652 253 T HA -0.169 4.181 4.350 0.000 0.000 0.267 253 T C 1.724 176.400 174.700 -0.040 0.000 1.039 253 T CA 1.720 63.797 62.100 -0.039 0.000 1.153 253 T CB -0.206 68.645 68.868 -0.029 0.000 0.863 253 T HN 0.359 nan 8.240 nan 0.000 0.428 254 E N 0.577 120.755 120.200 -0.035 0.000 2.150 254 E HA 0.005 4.355 4.350 0.000 0.000 0.193 254 E C 2.525 179.099 176.600 -0.043 0.000 0.985 254 E CA 0.943 57.323 56.400 -0.033 0.000 0.814 254 E CB -0.880 28.806 29.700 -0.024 0.000 0.752 254 E HN 0.570 nan 8.360 nan 0.000 0.466 255 G N 1.818 110.586 108.800 -0.052 0.000 2.418 255 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 255 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 255 G C 1.558 176.416 174.900 -0.070 0.000 1.158 255 G CA 0.677 45.738 45.100 -0.064 0.000 0.771 255 G HN 0.202 nan 8.290 nan 0.000 0.545 256 N N 0.528 119.185 118.700 -0.073 0.000 2.166 256 N HA -0.042 4.698 4.740 0.000 0.000 0.186 256 N C 2.122 177.579 175.510 -0.088 0.000 1.019 256 N CA 0.928 53.928 53.050 -0.083 0.000 0.856 256 N CB -0.214 38.226 38.487 -0.079 0.000 0.993 256 N HN 0.314 nan 8.380 nan 0.000 0.426 257 K N 0.408 120.765 120.400 -0.071 0.000 2.057 257 K HA -0.035 4.285 4.320 0.000 0.000 0.206 257 K C 1.924 178.476 176.600 -0.079 0.000 1.050 257 K CA 0.507 56.751 56.287 -0.072 0.000 0.935 257 K CB -0.222 32.251 32.500 -0.045 0.000 0.715 257 K HN 0.036 nan 8.250 nan 0.000 0.439 258 L N 1.504 122.691 121.223 -0.059 0.000 2.046 258 L HA -0.170 4.170 4.340 0.000 0.000 0.208 258 L C 2.181 179.018 176.870 -0.056 0.000 1.077 258 L CA 1.802 56.614 54.840 -0.047 0.000 0.747 258 L CB -0.364 41.676 42.059 -0.033 0.000 0.896 258 L HN 0.220 nan 8.230 nan 0.000 0.432 259 E N -0.442 119.720 120.200 -0.064 0.000 2.085 259 E HA -0.333 4.017 4.350 0.000 0.000 0.194 259 E C 2.139 178.699 176.600 -0.067 0.000 0.994 259 E CA 1.441 57.807 56.400 -0.056 0.000 0.801 259 E CB -0.011 29.644 29.700 -0.076 0.000 0.743 259 E HN 0.345 nan 8.360 nan 0.000 0.453 260 K N 1.003 121.312 120.400 -0.151 0.000 2.026 260 K HA -0.143 4.177 4.320 0.000 0.000 0.208 260 K C 2.015 178.351 176.600 -0.441 0.000 1.048 260 K CA 1.573 57.675 56.287 -0.309 0.000 0.929 260 K CB 0.002 32.281 32.500 -0.368 0.000 0.713 260 K HN -0.020 nan 8.250 nan 0.000 0.439 261 K N 0.391 120.629 120.400 -0.269 0.000 2.103 261 K HA -0.122 4.198 4.320 0.000 0.000 0.207 261 K C 2.181 178.772 176.600 -0.014 0.000 1.048 261 K CA 1.278 57.483 56.287 -0.137 0.000 0.930 261 K CB -0.388 32.090 32.500 -0.038 0.000 0.716 261 K HN 0.244 nan 8.250 nan 0.000 0.444 262 L N -0.198 121.028 121.223 0.005 0.000 2.109 262 L HA -0.119 4.221 4.340 0.000 0.000 0.207 262 L C 2.448 179.391 176.870 0.122 0.000 1.086 262 L CA 0.712 55.586 54.840 0.056 0.000 0.760 262 L CB -0.385 41.699 42.059 0.043 0.000 0.910 262 L HN 0.007 nan 8.230 nan 0.000 0.437 263 F N -0.040 119.899 119.950 -0.019 0.000 2.102 263 F HA -0.288 4.239 4.527 0.000 0.000 0.298 263 F C 2.389 178.385 175.800 0.327 0.000 1.105 263 F CA 1.541 59.595 58.000 0.090 0.000 1.239 263 F CB -0.387 38.619 39.000 0.011 0.000 0.991 263 F HN -0.011 nan 8.300 nan 0.000 0.474 264 Y N 0.360 120.690 120.300 0.050 0.000 2.224 264 Y HA -0.156 4.394 4.550 0.000 0.000 0.289 264 Y C 2.957 178.876 175.900 0.032 0.000 1.146 264 Y CA 0.999 59.067 58.100 -0.053 0.000 1.182 264 Y CB -1.569 36.889 38.460 -0.004 0.000 0.983 264 Y HN 0.080 nan 8.280 nan 0.000 0.524 265 S N -0.461 115.360 115.700 0.201 0.000 2.370 265 S HA -0.203 4.267 4.470 0.000 0.000 0.226 265 S C 2.231 176.874 174.600 0.071 0.000 1.033 265 S CA 1.916 60.186 58.200 0.117 0.000 1.011 265 S CB -0.669 62.579 63.200 0.079 0.000 0.852 265 S HN 0.749 nan 8.310 nan 0.000 0.457 266 T N -0.453 114.117 114.554 0.027 0.000 2.822 266 T HA -0.095 4.255 4.350 0.000 0.000 0.270 266 T C 1.313 175.904 174.700 -0.181 0.000 1.064 266 T CA 1.063 63.105 62.100 -0.095 0.000 1.131 266 T CB -0.696 68.065 68.868 -0.177 0.000 0.858 266 T HN 0.325 nan 8.240 nan 0.000 0.483 267 F N 1.611 121.472 119.950 -0.148 0.000 2.699 267 F HA 0.453 4.980 4.527 0.000 0.000 0.298 267 F C 2.457 178.208 175.800 -0.081 0.000 1.154 267 F CA 0.172 58.094 58.000 -0.130 0.000 1.457 267 F CB -0.264 38.635 39.000 -0.168 0.000 1.106 267 F HN 0.309 nan 8.300 nan 0.000 0.585 268 A N -0.586 122.271 122.820 0.063 0.000 2.307 268 A HA 0.173 4.493 4.320 0.000 0.000 0.218 268 A C 1.018 178.593 177.584 -0.016 0.000 1.228 268 A CA 0.510 52.564 52.037 0.029 0.000 0.857 268 A CB -0.913 18.110 19.000 0.038 0.000 0.897 268 A HN 0.206 nan 8.150 nan 0.000 0.495 269 T N -4.169 110.354 114.554 -0.053 0.000 2.940 269 T HA 0.409 4.759 4.350 0.000 0.000 0.288 269 T C 0.010 174.645 174.700 -0.109 0.000 1.033 269 T CA -0.446 61.606 62.100 -0.080 0.000 1.033 269 T CB 1.483 70.311 68.868 -0.067 0.000 1.079 269 T HN 0.056 nan 8.240 nan 0.000 0.496 270 D N 0.675 120.981 120.400 -0.156 0.000 2.162 270 D HA -0.062 4.578 4.640 0.000 0.000 0.203 270 D C 1.364 177.634 176.300 -0.050 0.000 0.967 270 D CA 0.840 54.754 54.000 -0.143 0.000 0.840 270 D CB -0.029 40.610 40.800 -0.270 0.000 0.972 270 D HN 0.604 nan 8.370 nan 0.000 0.482 271 D N 0.702 121.105 120.400 0.005 0.000 2.178 271 D HA -0.139 4.501 4.640 0.000 0.000 0.201 271 D C 2.025 178.406 176.300 0.135 0.000 0.980 271 D CA 0.490 54.596 54.000 0.176 0.000 0.842 271 D CB 0.009 40.905 40.800 0.160 0.000 0.948 271 D HN 0.195 nan 8.370 nan 0.000 0.472 272 R N 1.047 121.522 120.500 -0.043 0.000 2.062 272 R HA -0.074 4.266 4.340 0.000 0.000 0.229 272 R C 2.232 178.452 176.300 -0.133 0.000 1.128 272 R CA 0.925 56.932 56.100 -0.154 0.000 0.960 272 R CB -0.048 30.023 30.300 -0.382 0.000 0.855 272 R HN 0.041 nan 8.270 nan 0.000 0.432 273 R N 0.688 121.121 120.500 -0.113 0.000 2.073 273 R HA -0.195 4.145 4.340 0.000 0.000 0.234 273 R C 2.174 178.461 176.300 -0.021 0.000 1.134 273 R CA 2.124 58.184 56.100 -0.066 0.000 0.952 273 R CB -0.319 29.952 30.300 -0.048 0.000 0.850 273 R HN 0.181 nan 8.270 nan 0.000 0.433 274 E N -0.248 119.949 120.200 -0.005 0.000 2.058 274 E HA -0.106 4.244 4.350 0.000 0.000 0.194 274 E C 1.814 178.407 176.600 -0.011 0.000 0.997 274 E CA 2.021 58.411 56.400 -0.017 0.000 0.801 274 E CB -0.779 28.904 29.700 -0.028 0.000 0.746 274 E HN 0.465 nan 8.360 nan 0.000 0.450 275 G N 0.478 109.330 108.800 0.086 0.000 2.421 275 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 275 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 275 G C 1.621 176.584 174.900 0.105 0.000 1.171 275 G CA 1.301 46.487 45.100 0.144 0.000 0.775 275 G HN 0.234 nan 8.290 nan 0.000 0.543 276 M N 1.015 120.652 119.600 0.063 0.000 2.117 276 M HA -0.048 4.432 4.480 0.000 0.000 0.262 276 M C 2.876 179.258 176.300 0.138 0.000 1.065 276 M CA 1.368 56.724 55.300 0.092 0.000 1.114 276 M CB -0.831 31.790 32.600 0.035 0.000 1.361 276 M HN 0.189 nan 8.290 nan 0.000 0.408 277 S N 1.256 116.999 115.700 0.072 0.000 2.359 277 S HA -0.096 4.374 4.470 0.000 0.000 0.224 277 S C 2.202 176.830 174.600 0.047 0.000 1.035 277 S CA 1.439 59.669 58.200 0.051 0.000 1.018 277 S CB -0.523 62.686 63.200 0.015 0.000 0.876 277 S HN 0.569 nan 8.310 nan 0.000 0.448 278 A N 0.980 123.821 122.820 0.035 0.000 1.940 278 A HA -0.121 4.199 4.320 0.000 0.000 0.219 278 A C 1.923 179.543 177.584 0.061 0.000 1.176 278 A CA 1.622 53.667 52.037 0.013 0.000 0.631 278 A CB -0.846 18.133 19.000 -0.036 0.000 0.814 278 A HN 0.505 nan 8.150 nan 0.000 0.446 279 F N 0.365 120.309 119.950 -0.011 0.000 2.113 279 F HA -0.105 4.422 4.527 0.000 0.000 0.297 279 F C 2.253 178.057 175.800 0.006 0.000 1.103 279 F CA 1.797 59.800 58.000 0.005 0.000 1.248 279 F CB -0.396 38.618 39.000 0.024 0.000 0.999 279 F HN 0.020 nan 8.300 nan 0.000 0.475 280 V N 0.743 120.673 119.914 0.027 0.000 2.287 280 V HA -0.307 3.813 4.120 0.000 0.000 0.248 280 V C 1.799 177.822 176.094 -0.118 0.000 1.053 280 V CA 2.366 64.634 62.300 -0.054 0.000 1.027 280 V CB -0.657 31.202 31.823 0.060 0.000 0.646 280 V HN 0.339 nan 8.190 nan 0.000 0.447 281 E N 0.045 120.203 120.200 -0.069 0.000 2.485 281 E HA -0.008 4.342 4.350 0.000 0.000 0.194 281 E C 0.020 176.565 176.600 -0.092 0.000 1.098 281 E CA -0.234 56.126 56.400 -0.067 0.000 0.878 281 E CB -0.021 29.656 29.700 -0.038 0.000 0.939 281 E HN 0.377 nan 8.360 nan 0.000 0.503 282 K N 0.988 121.296 120.400 -0.153 0.000 3.356 282 K HA -0.244 4.076 4.320 0.000 0.000 0.270 282 K C -0.173 176.377 176.600 -0.084 0.000 0.901 282 K CA 1.030 57.226 56.287 -0.152 0.000 0.688 282 K CB -1.795 30.619 32.500 -0.143 0.000 1.460 282 K HN 0.476 nan 8.250 nan 0.000 0.458 283 R N -1.274 119.189 120.500 -0.062 0.000 2.855 283 R HA 0.484 4.824 4.340 0.000 0.000 0.266 283 R C -0.497 175.779 176.300 -0.040 0.000 1.034 283 R CA -1.362 54.710 56.100 -0.046 0.000 0.944 283 R CB 1.355 31.627 30.300 -0.047 0.000 1.219 283 R HN 0.044 nan 8.270 nan 0.000 0.474 284 K N 1.209 121.581 120.400 -0.047 0.000 2.350 284 K HA 0.368 4.688 4.320 0.000 0.000 0.279 284 K C -0.594 175.930 176.600 -0.126 0.000 1.027 284 K CA -0.151 56.098 56.287 -0.064 0.000 0.969 284 K CB 1.072 33.539 32.500 -0.054 0.000 0.954 284 K HN 0.667 nan 8.250 nan 0.000 0.474 285 A N 4.194 126.889 122.820 -0.209 0.000 2.354 285 A HA 0.244 4.564 4.320 0.000 0.000 0.269 285 A C -0.789 176.471 177.584 -0.540 0.000 1.109 285 A CA -0.773 51.004 52.037 -0.434 0.000 0.800 285 A CB 0.249 18.831 19.000 -0.698 0.000 1.045 285 A HN 0.881 nan 8.150 nan 0.000 0.489 286 N N 2.146 120.560 118.700 -0.476 0.000 2.800 286 N HA 0.325 5.065 4.740 0.000 0.000 0.240 286 N C -1.452 173.902 175.510 -0.260 0.000 1.096 286 N CA 0.002 52.872 53.050 -0.301 0.000 0.877 286 N CB 0.564 38.969 38.487 -0.137 0.000 1.138 286 N HN 0.451 nan 8.380 nan 0.000 0.509 287 F N 0.996 120.958 119.950 0.020 0.000 2.429 287 F HA 0.254 4.781 4.527 0.000 0.000 0.348 287 F C 1.769 177.597 175.800 0.048 0.000 1.109 287 F CA -0.196 57.820 58.000 0.027 0.000 1.232 287 F CB 1.012 40.025 39.000 0.020 0.000 1.157 287 F HN 0.033 nan 8.300 nan 0.000 0.564 288 K N 1.103 121.680 120.400 0.296 0.000 2.536 288 K HA 0.088 4.408 4.320 0.000 0.000 0.203 288 K C -0.729 176.018 176.600 0.244 0.000 1.063 288 K CA -0.009 56.420 56.287 0.237 0.000 1.063 288 K CB 0.152 32.817 32.500 0.274 0.000 0.843 288 K HN 0.612 nan 8.250 nan 0.000 0.521 289 D N 2.691 123.222 120.400 0.218 0.000 2.699 289 D HA -0.172 4.468 4.640 0.000 0.000 0.239 289 D C -0.046 176.385 176.300 0.219 0.000 1.136 289 D CA 1.412 55.494 54.000 0.136 0.000 0.668 289 D CB -1.301 39.534 40.800 0.058 0.000 1.060 289 D HN 0.634 nan 8.370 nan 0.000 0.429 290 H N 0.000 119.086 119.070 0.027 0.000 2.539 290 H HA 0.000 4.556 4.556 0.000 0.000 0.296 290 H CA 0.000 56.058 56.048 0.016 0.000 1.023 290 H CB 0.000 29.772 29.762 0.017 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496