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 1v8o_1_E DATA FIRST_RESID 2 DATA SEQUENCE AVEYLVDASA LYALAAHYDK WIKHREKLAI LHLTIYEAGN ALWKEARLGR DATA SEQUENCE VDWAAASRHL KKVXSSFKVL EDPPLDEVXR VAVERGLTFY DASYAYVAES DATA SEQUENCE SGLVLVTQDR ELLAKTKGAI DVETLLVRLA AQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.598 177.584 0.023 0.000 1.274 2 A CA 0.000 52.048 52.037 0.019 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 V N 2.264 122.192 119.914 0.024 0.000 2.673 3 V HA 0.099 4.219 4.120 -0.000 0.000 0.303 3 V C 1.134 177.212 176.094 -0.027 0.000 1.046 3 V CA 1.188 63.507 62.300 0.032 0.000 1.126 3 V CB 0.944 32.793 31.823 0.042 0.000 0.934 3 V HN 1.055 nan 8.190 nan 0.000 0.487 4 E N 2.253 122.419 120.200 -0.057 0.000 2.391 4 E HA 0.182 4.532 4.350 -0.000 0.000 0.206 4 E C -0.852 175.445 176.600 -0.506 0.000 0.851 4 E CA 0.221 56.431 56.400 -0.318 0.000 1.059 4 E CB 0.820 30.244 29.700 -0.459 0.000 1.065 4 E HN 0.738 nan 8.360 nan 0.000 0.512 5 Y N 0.021 120.336 120.300 0.025 0.000 2.499 5 Y HA 0.443 4.993 4.550 -0.000 0.000 0.347 5 Y C -0.688 175.237 175.900 0.042 0.000 0.987 5 Y CA -1.253 56.860 58.100 0.022 0.000 1.044 5 Y CB 1.513 39.979 38.460 0.010 0.000 1.245 5 Y HN -0.128 nan 8.280 nan 0.000 0.461 6 L N 3.106 124.445 121.223 0.193 0.000 2.298 6 L HA 0.705 5.045 4.340 -0.000 0.000 0.284 6 L C -1.358 175.582 176.870 0.116 0.000 1.013 6 L CA -0.703 54.227 54.840 0.150 0.000 0.824 6 L CB 0.977 43.120 42.059 0.141 0.000 1.221 6 L HN 0.463 nan 8.230 nan 0.000 0.418 7 V N 4.884 124.832 119.914 0.057 0.000 2.427 7 V HA 0.428 4.548 4.120 -0.000 0.000 0.286 7 V C -0.137 175.868 176.094 -0.148 0.000 1.034 7 V CA -0.698 61.556 62.300 -0.077 0.000 0.893 7 V CB 1.392 33.118 31.823 -0.161 0.000 0.982 7 V HN 0.871 nan 8.190 nan 0.000 0.452 8 D N 4.282 124.492 120.400 -0.318 0.000 2.466 8 D HA 0.465 5.105 4.640 -0.000 0.000 0.262 8 D C 1.195 177.303 176.300 -0.319 0.000 1.177 8 D CA -0.053 53.586 54.000 -0.601 0.000 1.035 8 D CB 1.390 41.401 40.800 -1.315 0.000 1.105 8 D HN 0.434 nan 8.370 nan 0.000 0.551 9 A N 0.397 123.068 122.820 -0.248 0.000 1.892 9 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 9 A C 2.189 179.718 177.584 -0.090 0.000 1.188 9 A CA 3.400 55.375 52.037 -0.103 0.000 0.631 9 A CB -1.480 17.477 19.000 -0.072 0.000 0.822 9 A HN 0.726 nan 8.150 nan 0.000 0.447 10 S N 0.286 115.897 115.700 -0.149 0.000 2.359 10 S HA -0.064 4.406 4.470 -0.000 0.000 0.224 10 S C 2.137 176.715 174.600 -0.037 0.000 1.035 10 S CA 1.736 59.873 58.200 -0.105 0.000 1.018 10 S CB -0.917 62.216 63.200 -0.113 0.000 0.876 10 S HN 1.060 nan 8.310 nan 0.000 0.448 11 A N 2.472 125.238 122.820 -0.089 0.000 1.902 11 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 11 A C 2.301 179.852 177.584 -0.056 0.000 1.181 11 A CA 1.408 53.398 52.037 -0.078 0.000 0.623 11 A CB -0.954 17.967 19.000 -0.131 0.000 0.818 11 A HN 0.519 nan 8.150 nan 0.000 0.443 12 L N -1.422 119.746 121.223 -0.090 0.000 2.013 12 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 12 L C 2.354 179.271 176.870 0.078 0.000 1.073 12 L CA 2.432 57.215 54.840 -0.094 0.000 0.753 12 L CB -1.175 40.801 42.059 -0.137 0.000 0.890 12 L HN 0.494 nan 8.230 nan 0.000 0.432 13 Y N 0.515 120.790 120.300 -0.042 0.000 2.070 13 Y HA -0.202 4.348 4.550 -0.000 0.000 0.280 13 Y C 2.724 178.636 175.900 0.021 0.000 1.148 13 Y CA 1.893 59.997 58.100 0.006 0.000 1.125 13 Y CB -0.903 37.556 38.460 -0.001 0.000 0.975 13 Y HN 0.320 nan 8.280 nan 0.000 0.492 14 A N -0.788 122.132 122.820 0.166 0.000 2.178 14 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 14 A C 2.191 179.843 177.584 0.112 0.000 1.157 14 A CA 1.274 53.375 52.037 0.106 0.000 0.689 14 A CB -0.908 18.152 19.000 0.100 0.000 0.787 14 A HN 0.520 nan 8.150 nan 0.000 0.465 15 L N -1.565 119.728 121.223 0.118 0.000 2.202 15 L HA -0.005 4.335 4.340 -0.000 0.000 0.205 15 L C 2.988 180.128 176.870 0.451 0.000 1.083 15 L CA 0.700 55.666 54.840 0.211 0.000 0.790 15 L CB -0.434 41.558 42.059 -0.112 0.000 0.942 15 L HN 0.382 nan 8.230 nan 0.000 0.452 16 A N 0.449 123.450 122.820 0.301 0.000 1.997 16 A HA -0.268 4.052 4.320 -0.000 0.000 0.221 16 A C 2.347 180.032 177.584 0.169 0.000 1.172 16 A CA 1.945 54.162 52.037 0.300 0.000 0.645 16 A CB -0.622 18.418 19.000 0.066 0.000 0.813 16 A HN 0.420 nan 8.150 nan 0.000 0.454 17 A N -2.091 120.726 122.820 -0.005 0.000 2.167 17 A HA 0.010 4.330 4.320 -0.000 0.000 0.214 17 A C 1.273 178.727 177.584 -0.216 0.000 1.151 17 A CA 0.894 52.821 52.037 -0.184 0.000 0.735 17 A CB -0.392 18.405 19.000 -0.339 0.000 0.802 17 A HN 0.617 nan 8.150 nan 0.000 0.467 18 H N -2.670 116.565 119.070 0.276 0.000 2.492 18 H HA 0.116 4.671 4.556 -0.000 0.000 0.264 18 H C 0.732 176.120 175.328 0.100 0.000 1.150 18 H CA -0.585 55.603 56.048 0.232 0.000 0.962 18 H CB -0.545 29.396 29.762 0.297 0.000 1.766 18 H HN 0.570 nan 8.280 nan 0.000 0.589 19 Y N 2.800 123.062 120.300 -0.064 0.000 2.096 19 Y HA -0.358 4.192 4.550 -0.000 0.000 0.276 19 Y C 1.716 177.138 175.900 -0.797 0.000 1.209 19 Y CA 2.217 59.924 58.100 -0.655 0.000 1.137 19 Y CB 0.095 38.340 38.460 -0.358 0.000 0.956 19 Y HN 0.229 nan 8.280 nan 0.000 0.506 20 D N -0.002 120.243 120.400 -0.258 0.000 2.123 20 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 20 D C 1.732 177.864 176.300 -0.279 0.000 0.992 20 D CA 1.834 55.688 54.000 -0.242 0.000 0.833 20 D CB -0.323 40.444 40.800 -0.055 0.000 0.954 20 D HN 0.496 nan 8.370 nan 0.000 0.455 21 K N 0.245 120.546 120.400 -0.165 0.000 2.504 21 K HA -0.059 4.261 4.320 -0.000 0.000 0.195 21 K C 1.633 178.274 176.600 0.069 0.000 1.036 21 K CA 0.573 56.847 56.287 -0.022 0.000 0.984 21 K CB 0.105 32.654 32.500 0.083 0.000 0.788 21 K HN 0.511 nan 8.250 nan 0.000 0.488 22 W N -0.487 120.785 121.300 -0.045 0.000 2.340 22 W HA 0.177 4.837 4.660 -0.000 0.000 0.250 22 W C 1.001 177.436 176.519 -0.141 0.000 0.952 22 W CA -0.267 57.075 57.345 -0.005 0.000 1.219 22 W CB -0.600 28.846 29.460 -0.024 0.000 0.921 22 W HN -0.141 nan 8.180 nan 0.000 0.603 23 I N 1.399 121.526 120.570 -0.739 0.000 2.399 23 I HA -0.281 3.889 4.170 -0.000 0.000 0.254 23 I C 2.391 178.322 176.117 -0.311 0.000 1.146 23 I CA 1.948 62.863 61.300 -0.642 0.000 1.412 23 I CB -0.792 36.614 38.000 -0.990 0.000 1.076 23 I HN -0.076 nan 8.210 nan 0.000 0.432 24 K N 1.079 121.293 120.400 -0.311 0.000 2.147 24 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 24 K C 1.612 177.975 176.600 -0.395 0.000 1.049 24 K CA 1.323 57.384 56.287 -0.376 0.000 0.936 24 K CB -0.105 32.096 32.500 -0.497 0.000 0.722 24 K HN 0.553 nan 8.250 nan 0.000 0.446 25 H N -0.031 119.042 119.070 0.005 0.000 2.517 25 H HA 0.047 4.603 4.556 -0.000 0.000 0.282 25 H C 1.613 176.978 175.328 0.062 0.000 1.023 25 H CA 0.208 56.287 56.048 0.051 0.000 1.169 25 H CB 0.296 30.109 29.762 0.084 0.000 1.454 25 H HN 0.322 nan 8.280 nan 0.000 0.556 26 R N 2.145 122.705 120.500 0.099 0.000 2.134 26 R HA -0.182 4.158 4.340 -0.000 0.000 0.248 26 R C 1.526 177.846 176.300 0.035 0.000 1.143 26 R CA 2.201 58.326 56.100 0.043 0.000 0.957 26 R CB -0.166 30.113 30.300 -0.035 0.000 0.867 26 R HN 0.201 nan 8.270 nan 0.000 0.441 27 E N 1.153 121.382 120.200 0.048 0.000 2.516 27 E HA -0.120 4.230 4.350 -0.000 0.000 0.199 27 E C 1.018 177.674 176.600 0.093 0.000 1.069 27 E CA 0.962 57.399 56.400 0.061 0.000 0.876 27 E CB -0.053 29.672 29.700 0.042 0.000 0.843 27 E HN 0.543 nan 8.360 nan 0.000 0.530 28 K N -0.177 120.304 120.400 0.135 0.000 2.379 28 K HA 0.136 4.456 4.320 -0.000 0.000 0.194 28 K C -0.227 176.514 176.600 0.236 0.000 1.031 28 K CA -0.144 56.250 56.287 0.178 0.000 1.037 28 K CB 0.332 32.979 32.500 0.244 0.000 0.824 28 K HN 0.013 nan 8.250 nan 0.000 0.516 29 L N 0.312 121.658 121.223 0.204 0.000 2.331 29 L HA 0.527 4.867 4.340 -0.000 0.000 0.275 29 L C -0.398 176.648 176.870 0.293 0.000 1.022 29 L CA -0.534 54.459 54.840 0.254 0.000 0.812 29 L CB 1.527 43.687 42.059 0.168 0.000 1.257 29 L HN -0.018 nan 8.230 nan 0.000 0.435 30 A N 3.133 126.141 122.820 0.313 0.000 2.594 30 A HA 0.943 5.263 4.320 -0.000 0.000 0.291 30 A C -1.021 176.655 177.584 0.153 0.000 1.105 30 A CA -0.452 51.731 52.037 0.244 0.000 0.694 30 A CB 1.726 20.810 19.000 0.141 0.000 1.291 30 A HN 0.701 nan 8.150 nan 0.000 0.410 31 I N -2.140 118.476 120.570 0.076 0.000 3.343 31 I HA 0.768 4.938 4.170 -0.000 0.000 0.315 31 I C -1.368 174.750 176.117 0.002 0.000 1.153 31 I CA -1.209 60.101 61.300 0.017 0.000 0.952 31 I CB 1.707 39.634 38.000 -0.122 0.000 1.287 31 I HN 0.564 nan 8.210 nan 0.000 0.472 32 L N 1.088 122.318 121.223 0.011 0.000 2.358 32 L HA 0.458 4.798 4.340 -0.000 0.000 0.268 32 L C 1.315 178.159 176.870 -0.044 0.000 1.032 32 L CA -0.924 53.871 54.840 -0.075 0.000 0.805 32 L CB 0.919 42.859 42.059 -0.198 0.000 1.253 32 L HN 0.611 nan 8.230 nan 0.000 0.452 33 H N 0.618 119.720 119.070 0.053 0.000 2.422 33 H HA -0.142 4.414 4.556 -0.000 0.000 0.298 33 H C 1.933 177.372 175.328 0.185 0.000 1.098 33 H CA 1.548 57.665 56.048 0.114 0.000 1.315 33 H CB 0.341 30.187 29.762 0.140 0.000 1.382 33 H HN 0.491 nan 8.280 nan 0.000 0.523 34 L N 0.591 121.952 121.223 0.231 0.000 2.042 34 L HA -0.213 4.126 4.340 -0.000 0.000 0.210 34 L C 2.172 179.162 176.870 0.200 0.000 1.076 34 L CA 1.656 56.609 54.840 0.189 0.000 0.749 34 L CB -0.487 41.581 42.059 0.014 0.000 0.893 34 L HN 0.249 nan 8.230 nan 0.000 0.432 35 T N 0.542 115.195 114.554 0.165 0.000 2.685 35 T HA -0.280 4.070 4.350 -0.000 0.000 0.268 35 T C 1.793 176.533 174.700 0.067 0.000 1.034 35 T CA 2.052 64.241 62.100 0.148 0.000 1.149 35 T CB -0.452 68.478 68.868 0.103 0.000 0.860 35 T HN 0.357 nan 8.240 nan 0.000 0.449 36 I N -0.305 120.275 120.570 0.017 0.000 2.163 36 I HA -0.206 3.963 4.170 -0.000 0.000 0.243 36 I C 2.201 178.229 176.117 -0.149 0.000 1.085 36 I CA 1.703 62.934 61.300 -0.114 0.000 1.347 36 I CB -0.498 37.345 38.000 -0.262 0.000 1.044 36 I HN 0.267 nan 8.210 nan 0.000 0.408 37 Y N 0.726 121.039 120.300 0.023 0.000 2.263 37 Y HA -0.159 4.391 4.550 -0.000 0.000 0.292 37 Y C 2.587 178.474 175.900 -0.022 0.000 1.130 37 Y CA 1.028 59.121 58.100 -0.012 0.000 1.179 37 Y CB -0.442 37.989 38.460 -0.048 0.000 0.998 37 Y HN 0.127 nan 8.280 nan 0.000 0.532 38 E N 0.101 120.372 120.200 0.119 0.000 2.077 38 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 38 E C 2.388 179.023 176.600 0.059 0.000 0.989 38 E CA 1.012 57.438 56.400 0.044 0.000 0.800 38 E CB -0.223 29.495 29.700 0.029 0.000 0.746 38 E HN 0.465 nan 8.360 nan 0.000 0.452 39 A N 0.691 123.568 122.820 0.096 0.000 1.930 39 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 39 A C 2.364 180.083 177.584 0.226 0.000 1.175 39 A CA 1.546 53.703 52.037 0.199 0.000 0.627 39 A CB -0.943 18.198 19.000 0.235 0.000 0.815 39 A HN 0.378 nan 8.150 nan 0.000 0.443 40 G N -0.123 108.762 108.800 0.143 0.000 2.418 40 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 40 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 40 G C 1.563 176.579 174.900 0.193 0.000 1.158 40 G CA 1.026 46.213 45.100 0.145 0.000 0.771 40 G HN 0.575 nan 8.290 nan 0.000 0.545 41 N N 1.044 119.840 118.700 0.159 0.000 2.188 41 N HA -0.076 4.664 4.740 -0.000 0.000 0.184 41 N C 2.548 178.229 175.510 0.284 0.000 1.018 41 N CA 1.131 54.311 53.050 0.216 0.000 0.858 41 N CB -0.113 38.445 38.487 0.118 0.000 0.989 41 N HN 0.251 nan 8.380 nan 0.000 0.426 42 A N 1.741 124.655 122.820 0.157 0.000 1.902 42 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 42 A C 2.185 179.882 177.584 0.189 0.000 1.181 42 A CA 0.706 52.785 52.037 0.070 0.000 0.623 42 A CB -0.691 18.183 19.000 -0.209 0.000 0.818 42 A HN 0.372 nan 8.150 nan 0.000 0.443 43 L N -1.708 119.701 121.223 0.310 0.000 2.291 43 L HA -0.103 4.237 4.340 -0.000 0.000 0.214 43 L C 2.107 179.128 176.870 0.251 0.000 1.120 43 L CA 1.726 56.754 54.840 0.313 0.000 0.799 43 L CB -0.528 41.715 42.059 0.306 0.000 0.925 43 L HN 0.789 nan 8.230 nan 0.000 0.446 44 W N 1.349 122.685 121.300 0.059 0.000 2.443 44 W HA -0.133 4.527 4.660 -0.000 0.000 0.296 44 W C 2.355 178.862 176.519 -0.020 0.000 1.202 44 W CA 1.203 58.541 57.345 -0.013 0.000 1.312 44 W CB -0.063 29.380 29.460 -0.028 0.000 1.120 44 W HN -0.095 nan 8.180 nan 0.000 0.536 45 K N 0.313 120.624 120.400 -0.148 0.000 2.147 45 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 45 K C 1.805 178.246 176.600 -0.266 0.000 1.049 45 K CA 1.778 57.834 56.287 -0.386 0.000 0.936 45 K CB -0.253 32.174 32.500 -0.121 0.000 0.722 45 K HN 0.319 nan 8.250 nan 0.000 0.446 46 E N 0.650 120.792 120.200 -0.096 0.000 2.051 46 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 46 E C 2.113 178.671 176.600 -0.070 0.000 0.991 46 E CA 1.050 57.430 56.400 -0.033 0.000 0.799 46 E CB -0.099 29.647 29.700 0.077 0.000 0.748 46 E HN 0.311 nan 8.360 nan 0.000 0.449 47 A N 1.633 124.397 122.820 -0.095 0.000 1.877 47 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 47 A C 2.101 179.537 177.584 -0.247 0.000 1.186 47 A CA 1.140 53.107 52.037 -0.117 0.000 0.620 47 A CB -0.375 18.485 19.000 -0.232 0.000 0.822 47 A HN 0.012 nan 8.150 nan 0.000 0.443 48 R N -0.277 119.942 120.500 -0.468 0.000 2.117 48 R HA -0.069 4.271 4.340 -0.000 0.000 0.243 48 R C 1.401 177.535 176.300 -0.276 0.000 1.143 48 R CA 1.186 56.989 56.100 -0.496 0.000 0.968 48 R CB -0.828 28.968 30.300 -0.840 0.000 0.863 48 R HN 0.598 nan 8.270 nan 0.000 0.444 49 L N 0.043 121.137 121.223 -0.214 0.000 2.688 49 L HA 0.225 4.565 4.340 -0.000 0.000 0.234 49 L C 0.308 177.137 176.870 -0.069 0.000 1.192 49 L CA 0.143 54.909 54.840 -0.124 0.000 0.984 49 L CB -0.080 41.917 42.059 -0.103 0.000 1.232 49 L HN 0.271 nan 8.230 nan 0.000 0.465 50 G N 1.850 110.613 108.800 -0.061 0.000 2.846 50 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.254 50 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.254 50 G C -0.355 174.560 174.900 0.025 0.000 1.017 50 G CA -0.444 44.650 45.100 -0.009 0.000 1.188 50 G HN 0.441 nan 8.290 nan 0.000 0.518 51 R N 2.655 123.197 120.500 0.071 0.000 2.539 51 R HA 0.462 4.802 4.340 -0.000 0.000 0.295 51 R C 1.230 177.633 176.300 0.172 0.000 1.138 51 R CA -0.493 55.668 56.100 0.103 0.000 0.936 51 R CB 1.048 31.414 30.300 0.109 0.000 1.182 51 R HN 0.292 nan 8.270 nan 0.000 0.459 52 V N 3.239 123.219 119.914 0.110 0.000 2.370 52 V HA -0.318 3.802 4.120 -0.000 0.000 0.252 52 V C 1.222 177.327 176.094 0.018 0.000 1.068 52 V CA 2.327 64.678 62.300 0.084 0.000 1.061 52 V CB -0.452 31.389 31.823 0.030 0.000 0.656 52 V HN 0.752 nan 8.190 nan 0.000 0.455 53 D N -0.242 120.170 120.400 0.021 0.000 2.120 53 D HA -0.243 4.397 4.640 -0.000 0.000 0.216 53 D C 1.749 177.963 176.300 -0.143 0.000 0.999 53 D CA 1.783 55.748 54.000 -0.059 0.000 0.903 53 D CB -0.765 40.049 40.800 0.022 0.000 1.104 53 D HN 0.656 nan 8.370 nan 0.000 0.466 54 W N 0.691 122.006 121.300 0.026 0.000 1.356 54 W HA -0.449 4.211 4.660 -0.000 0.000 0.279 54 W C 1.637 178.172 176.519 0.027 0.000 1.564 54 W CA 1.711 59.078 57.345 0.036 0.000 1.996 54 W CB -1.871 27.612 29.460 0.039 0.000 1.218 54 W HN 0.165 nan 8.180 nan 0.000 0.465 55 A N 1.745 124.084 122.820 -0.801 0.000 1.872 55 A HA 0.241 4.561 4.320 -0.000 0.000 0.214 55 A C 2.362 179.732 177.584 -0.356 0.000 1.187 55 A CA 3.792 55.299 52.037 -0.885 0.000 0.614 55 A CB -1.337 16.875 19.000 -1.313 0.000 0.826 55 A HN 1.110 nan 8.150 nan 0.000 0.442 56 A N -0.044 122.586 122.820 -0.316 0.000 1.855 56 A HA 0.202 4.522 4.320 -0.000 0.000 0.215 56 A C 2.549 180.022 177.584 -0.185 0.000 1.191 56 A CA 2.151 54.041 52.037 -0.244 0.000 0.613 56 A CB -1.242 17.672 19.000 -0.143 0.000 0.829 56 A HN 1.103 nan 8.150 nan 0.000 0.442 57 A N 0.536 123.355 122.820 -0.002 0.000 1.892 57 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 57 A C 2.544 180.168 177.584 0.067 0.000 1.188 57 A CA 2.936 55.036 52.037 0.105 0.000 0.631 57 A CB -1.221 17.854 19.000 0.125 0.000 0.822 57 A HN 1.144 nan 8.150 nan 0.000 0.447 58 S N -0.511 115.239 115.700 0.083 0.000 2.399 58 S HA -0.188 4.282 4.470 -0.000 0.000 0.231 58 S C 1.983 176.590 174.600 0.012 0.000 1.022 58 S CA 1.327 59.589 58.200 0.102 0.000 0.983 58 S CB -0.456 62.868 63.200 0.206 0.000 0.803 58 S HN 0.608 nan 8.310 nan 0.000 0.480 59 R N -0.094 120.344 120.500 -0.103 0.000 2.148 59 R HA 0.028 4.368 4.340 -0.000 0.000 0.223 59 R C 2.264 178.454 176.300 -0.184 0.000 1.088 59 R CA 1.314 57.310 56.100 -0.174 0.000 0.985 59 R CB -0.279 29.854 30.300 -0.278 0.000 0.880 59 R HN 0.594 nan 8.270 nan 0.000 0.451 60 H N 0.154 119.202 119.070 -0.036 0.000 2.403 60 H HA -0.041 4.515 4.556 -0.000 0.000 0.298 60 H C 2.074 177.382 175.328 -0.033 0.000 1.059 60 H CA 0.711 56.721 56.048 -0.062 0.000 1.363 60 H CB -0.039 29.674 29.762 -0.081 0.000 1.410 60 H HN 0.161 nan 8.280 nan 0.000 0.528 61 L N 1.051 122.331 121.223 0.094 0.000 2.083 61 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 61 L C 2.504 179.427 176.870 0.088 0.000 1.083 61 L CA 1.251 56.132 54.840 0.068 0.000 0.752 61 L CB -0.164 41.922 42.059 0.045 0.000 0.899 61 L HN 0.156 nan 8.230 nan 0.000 0.433 62 K N 0.316 120.753 120.400 0.063 0.000 2.057 62 K HA -0.272 4.048 4.320 -0.000 0.000 0.207 62 K C 2.228 178.880 176.600 0.087 0.000 1.049 62 K CA 1.682 58.006 56.287 0.061 0.000 0.931 62 K CB -0.020 32.497 32.500 0.029 0.000 0.714 62 K HN 0.176 nan 8.250 nan 0.000 0.440 63 K N 0.459 120.903 120.400 0.073 0.000 2.062 63 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 63 K C 0.645 177.349 176.600 0.174 0.000 1.051 63 K CA 0.633 56.967 56.287 0.079 0.000 0.941 63 K CB 0.037 32.537 32.500 0.001 0.000 0.719 63 K HN -0.029 nan 8.250 nan 0.000 0.440 67 S N 0.957 116.822 115.700 0.275 0.000 2.501 67 S HA 0.480 4.950 4.470 -0.000 0.000 0.220 67 S C -0.056 174.531 174.600 -0.021 0.000 0.997 67 S CA 0.035 58.306 58.200 0.119 0.000 0.919 67 S CB -0.171 63.107 63.200 0.131 0.000 0.778 67 S HN 0.558 nan 8.310 nan 0.000 0.523 68 F N 1.980 122.024 119.950 0.157 0.000 2.408 68 F HA 0.479 5.006 4.527 -0.000 0.000 0.325 68 F C 0.666 176.506 175.800 0.067 0.000 1.082 68 F CA -1.169 56.891 58.000 0.101 0.000 1.032 68 F CB 0.684 39.719 39.000 0.058 0.000 1.259 68 F HN -0.337 nan 8.300 nan 0.000 0.503 69 K N 0.455 121.003 120.400 0.247 0.000 2.098 69 K HA 0.640 4.960 4.320 -0.000 0.000 0.261 69 K C -1.267 175.392 176.600 0.098 0.000 0.987 69 K CA -0.752 55.616 56.287 0.135 0.000 0.916 69 K CB 1.688 34.248 32.500 0.101 0.000 1.039 69 K HN 0.289 nan 8.250 nan 0.000 0.455 70 V N 4.209 124.131 119.914 0.013 0.000 2.409 70 V HA 0.271 4.391 4.120 -0.000 0.000 0.291 70 V C 0.002 176.024 176.094 -0.120 0.000 1.020 70 V CA -0.843 61.388 62.300 -0.115 0.000 0.848 70 V CB 1.049 32.702 31.823 -0.284 0.000 0.990 70 V HN 0.588 nan 8.190 nan 0.000 0.430 71 L N 2.884 124.054 121.223 -0.090 0.000 2.475 71 L HA 0.452 4.792 4.340 -0.000 0.000 0.253 71 L C 0.757 177.618 176.870 -0.016 0.000 1.198 71 L CA -0.593 54.229 54.840 -0.029 0.000 0.814 71 L CB 0.482 42.541 42.059 0.000 0.000 1.134 71 L HN 0.572 nan 8.230 nan 0.000 0.478 72 E N 0.270 120.502 120.200 0.053 0.000 2.390 72 E HA 0.042 4.392 4.350 -0.000 0.000 0.261 72 E C -1.006 175.667 176.600 0.122 0.000 1.076 72 E CA -0.598 55.871 56.400 0.114 0.000 0.905 72 E CB 0.562 30.319 29.700 0.095 0.000 0.984 72 E HN 0.375 nan 8.360 nan 0.000 0.427 73 D N 3.108 123.609 120.400 0.169 0.000 2.424 73 D HA 0.090 4.729 4.640 -0.000 0.000 0.244 73 D C -2.040 174.320 176.300 0.100 0.000 1.134 73 D CA -0.933 53.149 54.000 0.137 0.000 0.881 73 D CB 0.267 41.148 40.800 0.135 0.000 1.191 73 D HN 0.144 nan 8.370 nan 0.000 0.445 74 P HA 0.218 nan 4.420 nan 0.000 0.272 74 P C -2.550 174.761 177.300 0.018 0.000 1.240 74 P CA -1.029 62.121 63.100 0.084 0.000 0.791 74 P CB -0.212 31.522 31.700 0.056 0.000 0.978 75 P HA 0.167 nan 4.420 nan 0.000 0.282 75 P C 0.856 178.113 177.300 -0.072 0.000 1.274 75 P CA -0.225 62.845 63.100 -0.049 0.000 0.770 75 P CB 0.436 32.097 31.700 -0.064 0.000 0.867 76 L N 2.582 123.832 121.223 0.044 0.000 2.137 76 L HA -0.295 4.045 4.340 -0.000 0.000 0.213 76 L C 1.722 178.644 176.870 0.086 0.000 1.085 76 L CA 1.920 56.867 54.840 0.178 0.000 0.760 76 L CB -0.322 41.798 42.059 0.101 0.000 0.893 76 L HN 0.336 nan 8.230 nan 0.000 0.434 77 D N -0.072 120.319 120.400 -0.014 0.000 2.156 77 D HA -0.261 4.379 4.640 -0.000 0.000 0.190 77 D C 2.042 178.274 176.300 -0.113 0.000 0.998 77 D CA 2.015 55.986 54.000 -0.048 0.000 0.842 77 D CB -0.050 40.717 40.800 -0.054 0.000 0.974 77 D HN 0.424 nan 8.370 nan 0.000 0.447 78 E N 0.078 120.120 120.200 -0.264 0.000 2.077 78 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 78 E C 1.393 177.691 176.600 -0.502 0.000 0.989 78 E CA 0.158 56.278 56.400 -0.467 0.000 0.800 78 E CB -0.477 28.611 29.700 -1.019 0.000 0.746 78 E HN 0.201 nan 8.360 nan 0.000 0.452 82 V N 1.907 121.807 119.914 -0.023 0.000 2.427 82 V HA -0.111 4.009 4.120 -0.000 0.000 0.248 82 V C 2.477 178.566 176.094 -0.009 0.000 1.051 82 V CA 2.259 64.563 62.300 0.008 0.000 1.048 82 V CB -0.340 31.508 31.823 0.042 0.000 0.666 82 V HN 0.532 nan 8.190 nan 0.000 0.456 83 A N -0.083 122.715 122.820 -0.038 0.000 1.858 83 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 83 A C 2.392 179.979 177.584 0.005 0.000 1.190 83 A CA 2.183 54.208 52.037 -0.019 0.000 0.617 83 A CB -0.763 18.230 19.000 -0.011 0.000 0.827 83 A HN 0.313 nan 8.150 nan 0.000 0.443 84 V N 0.159 120.080 119.914 0.011 0.000 2.261 84 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 84 V C 2.466 178.565 176.094 0.009 0.000 1.047 84 V CA 2.353 64.660 62.300 0.012 0.000 1.015 84 V CB -0.968 30.862 31.823 0.012 0.000 0.642 84 V HN 0.624 nan 8.190 nan 0.000 0.446 85 E N 0.186 120.391 120.200 0.009 0.000 2.017 85 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 85 E C 2.147 178.753 176.600 0.011 0.000 0.997 85 E CA 1.172 57.578 56.400 0.010 0.000 0.804 85 E CB -0.185 29.523 29.700 0.013 0.000 0.757 85 E HN 0.514 nan 8.360 nan 0.000 0.448 86 R N 0.167 120.675 120.500 0.012 0.000 2.346 86 R HA 0.091 4.431 4.340 -0.000 0.000 0.225 86 R C 0.587 176.894 176.300 0.012 0.000 0.987 86 R CA 0.365 56.473 56.100 0.013 0.000 1.106 86 R CB 0.098 30.408 30.300 0.017 0.000 1.090 86 R HN 0.199 nan 8.270 nan 0.000 0.502 87 G N 1.817 110.623 108.800 0.011 0.000 2.371 87 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.299 87 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.299 87 G C -0.173 174.735 174.900 0.014 0.000 1.014 87 G CA 0.297 45.404 45.100 0.011 0.000 1.097 87 G HN 0.227 nan 8.290 nan 0.000 0.512 88 L N -0.417 120.814 121.223 0.014 0.000 2.323 88 L HA 0.724 5.064 4.340 -0.000 0.000 0.265 88 L C 1.245 178.126 176.870 0.019 0.000 1.012 88 L CA -0.790 54.062 54.840 0.020 0.000 0.820 88 L CB 1.837 43.909 42.059 0.021 0.000 1.334 88 L HN 0.361 nan 8.230 nan 0.000 0.427 89 T N -2.672 111.900 114.554 0.031 0.000 2.701 89 T HA 0.046 4.395 4.350 -0.000 0.000 0.303 89 T C 0.800 175.510 174.700 0.017 0.000 1.030 89 T CA 0.086 62.198 62.100 0.020 0.000 1.010 89 T CB 0.484 69.375 68.868 0.040 0.000 1.007 89 T HN 0.462 nan 8.240 nan 0.000 0.532 90 F N 0.550 120.385 119.950 -0.192 0.000 2.206 90 F HA 0.025 4.552 4.527 -0.000 0.000 0.298 90 F C 1.895 177.658 175.800 -0.062 0.000 1.090 90 F CA 1.023 58.917 58.000 -0.177 0.000 1.323 90 F CB -0.471 38.353 39.000 -0.293 0.000 1.028 90 F HN 0.606 nan 8.300 nan 0.000 0.492 91 Y N 0.607 121.028 120.300 0.202 0.000 2.181 91 Y HA -0.217 4.333 4.550 -0.000 0.000 0.288 91 Y C 2.423 178.401 175.900 0.130 0.000 1.146 91 Y CA 1.242 59.430 58.100 0.146 0.000 1.164 91 Y CB -1.352 37.222 38.460 0.190 0.000 0.982 91 Y HN 0.075 nan 8.280 nan 0.000 0.515 92 D N -0.482 120.087 120.400 0.281 0.000 2.117 92 D HA -0.088 4.552 4.640 -0.000 0.000 0.198 92 D C 2.277 178.670 176.300 0.154 0.000 0.982 92 D CA 1.352 55.500 54.000 0.247 0.000 0.828 92 D CB -0.464 40.422 40.800 0.144 0.000 0.967 92 D HN 0.282 nan 8.370 nan 0.000 0.464 93 A N 0.431 123.258 122.820 0.012 0.000 2.070 93 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 93 A C 2.378 179.905 177.584 -0.095 0.000 1.159 93 A CA 1.410 53.410 52.037 -0.061 0.000 0.656 93 A CB -0.331 18.571 19.000 -0.164 0.000 0.800 93 A HN 0.115 nan 8.150 nan 0.000 0.453 94 S N -1.077 114.517 115.700 -0.176 0.000 2.348 94 S HA -0.163 4.307 4.470 -0.000 0.000 0.221 94 S C 1.778 176.320 174.600 -0.096 0.000 1.033 94 S CA 1.650 59.717 58.200 -0.221 0.000 1.010 94 S CB -0.621 62.402 63.200 -0.295 0.000 0.891 94 S HN 0.716 nan 8.310 nan 0.000 0.442 95 Y N 1.747 122.060 120.300 0.021 0.000 2.224 95 Y HA -0.108 4.442 4.550 -0.000 0.000 0.289 95 Y C 2.667 178.576 175.900 0.016 0.000 1.146 95 Y CA 0.735 58.849 58.100 0.023 0.000 1.182 95 Y CB -0.628 37.842 38.460 0.017 0.000 0.983 95 Y HN 0.272 nan 8.280 nan 0.000 0.524 96 A N -0.487 122.438 122.820 0.175 0.000 1.877 96 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 96 A C 2.035 179.656 177.584 0.062 0.000 1.186 96 A CA 1.764 53.859 52.037 0.098 0.000 0.620 96 A CB -1.314 17.733 19.000 0.077 0.000 0.822 96 A HN 0.582 nan 8.150 nan 0.000 0.443 97 Y N 0.629 120.911 120.300 -0.031 0.000 2.114 97 Y HA -0.175 4.375 4.550 -0.000 0.000 0.284 97 Y C 2.403 178.285 175.900 -0.030 0.000 1.143 97 Y CA 2.083 60.155 58.100 -0.046 0.000 1.135 97 Y CB -0.434 37.973 38.460 -0.088 0.000 0.980 97 Y HN 0.056 nan 8.280 nan 0.000 0.499 98 V N 0.700 120.606 119.914 -0.014 0.000 2.287 98 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 98 V C 2.687 178.715 176.094 -0.111 0.000 1.053 98 V CA 1.841 64.096 62.300 -0.075 0.000 1.027 98 V CB -1.727 30.106 31.823 0.017 0.000 0.646 98 V HN 0.586 nan 8.190 nan 0.000 0.447 99 A N -0.388 122.409 122.820 -0.039 0.000 1.851 99 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 99 A C 2.206 179.737 177.584 -0.089 0.000 1.195 99 A CA 2.208 54.228 52.037 -0.028 0.000 0.622 99 A CB -0.584 18.432 19.000 0.026 0.000 0.831 99 A HN 0.613 nan 8.150 nan 0.000 0.444 100 E N -0.132 119.995 120.200 -0.123 0.000 2.017 100 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 100 E C 2.434 178.907 176.600 -0.212 0.000 0.997 100 E CA 1.666 57.978 56.400 -0.146 0.000 0.804 100 E CB -0.230 29.392 29.700 -0.131 0.000 0.757 100 E HN 0.777 nan 8.360 nan 0.000 0.448 101 S N 0.081 115.547 115.700 -0.389 0.000 2.440 101 S HA -0.092 4.378 4.470 -0.000 0.000 0.238 101 S C 1.922 176.393 174.600 -0.216 0.000 1.010 101 S CA 1.305 59.274 58.200 -0.386 0.000 0.972 101 S CB -0.003 62.747 63.200 -0.749 0.000 0.774 101 S HN -0.029 nan 8.310 nan 0.000 0.501 102 S N 0.306 115.901 115.700 -0.176 0.000 2.575 102 S HA 0.457 4.927 4.470 -0.000 0.000 0.215 102 S C 1.215 175.765 174.600 -0.083 0.000 0.966 102 S CA 0.268 58.407 58.200 -0.101 0.000 0.911 102 S CB 0.057 63.214 63.200 -0.072 0.000 0.780 102 S HN 1.108 nan 8.310 nan 0.000 0.514 103 G N 1.731 110.475 108.800 -0.094 0.000 2.246 103 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.273 103 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.273 103 G C -0.183 174.665 174.900 -0.087 0.000 1.055 103 G CA 0.169 45.220 45.100 -0.081 0.000 0.851 103 G HN 0.435 nan 8.290 nan 0.000 0.500 104 L N -1.193 119.979 121.223 -0.084 0.000 2.304 104 L HA 0.731 5.071 4.340 -0.000 0.000 0.268 104 L C 0.598 177.422 176.870 -0.077 0.000 1.010 104 L CA -1.502 53.279 54.840 -0.097 0.000 0.813 104 L CB 1.971 43.995 42.059 -0.058 0.000 1.315 104 L HN -0.084 nan 8.230 nan 0.000 0.445 105 V N 2.459 122.311 119.914 -0.103 0.000 2.364 105 V HA 0.215 4.335 4.120 -0.000 0.000 0.272 105 V C 0.150 176.317 176.094 0.122 0.000 1.036 105 V CA -0.381 61.923 62.300 0.007 0.000 0.880 105 V CB 1.366 33.206 31.823 0.028 0.000 0.991 105 V HN 0.438 nan 8.190 nan 0.000 0.460 106 L N 6.614 127.886 121.223 0.082 0.000 2.418 106 L HA 0.339 4.679 4.340 -0.000 0.000 0.274 106 L C -0.479 176.430 176.870 0.065 0.000 1.135 106 L CA -0.013 54.873 54.840 0.077 0.000 0.870 106 L CB 1.214 43.304 42.059 0.051 0.000 1.154 106 L HN 0.418 nan 8.230 nan 0.000 0.462 107 V N 4.790 124.729 119.914 0.042 0.000 2.328 107 V HA 0.398 4.518 4.120 -0.000 0.000 0.278 107 V C 0.238 176.282 176.094 -0.084 0.000 1.021 107 V CA -0.262 62.026 62.300 -0.021 0.000 0.838 107 V CB 1.204 32.989 31.823 -0.064 0.000 0.999 107 V HN 0.861 nan 8.190 nan 0.000 0.447 108 T N 3.178 117.684 114.554 -0.081 0.000 2.883 108 T HA 0.446 4.796 4.350 -0.000 0.000 0.296 108 T C 0.026 174.681 174.700 -0.076 0.000 1.117 108 T CA -0.268 61.763 62.100 -0.114 0.000 1.006 108 T CB 2.365 71.157 68.868 -0.126 0.000 1.191 108 T HN 0.472 nan 8.240 nan 0.000 0.508 109 Q N 0.640 120.394 119.800 -0.077 0.000 2.281 109 Q HA 0.304 4.644 4.340 -0.000 0.000 0.215 109 Q C -0.040 175.936 176.000 -0.040 0.000 0.867 109 Q CA 0.005 55.781 55.803 -0.046 0.000 0.940 109 Q CB 0.436 29.152 28.738 -0.036 0.000 1.111 109 Q HN 0.645 nan 8.270 nan 0.000 0.513 110 D N -0.033 120.336 120.400 -0.052 0.000 2.382 110 D HA -0.014 4.626 4.640 -0.000 0.000 0.259 110 D C 0.537 176.824 176.300 -0.022 0.000 1.224 110 D CA 0.050 54.029 54.000 -0.036 0.000 0.894 110 D CB 0.886 41.661 40.800 -0.042 0.000 1.127 110 D HN -0.064 nan 8.370 nan 0.000 0.487 111 R N 2.816 123.308 120.500 -0.013 0.000 2.096 111 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 111 R C 1.687 177.985 176.300 -0.003 0.000 1.127 111 R CA 0.985 57.081 56.100 -0.007 0.000 0.968 111 R CB -0.252 30.046 30.300 -0.004 0.000 0.861 111 R HN 0.492 nan 8.270 nan 0.000 0.440 112 E N 0.265 120.464 120.200 -0.001 0.000 2.051 112 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 112 E C 1.785 178.389 176.600 0.006 0.000 0.991 112 E CA 1.121 57.524 56.400 0.005 0.000 0.799 112 E CB -0.276 29.430 29.700 0.009 0.000 0.748 112 E HN 0.237 nan 8.360 nan 0.000 0.449 113 L N -0.074 121.151 121.223 0.003 0.000 2.046 113 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 113 L C 2.428 179.300 176.870 0.003 0.000 1.077 113 L CA 0.877 55.720 54.840 0.006 0.000 0.747 113 L CB -0.276 41.778 42.059 -0.008 0.000 0.896 113 L HN 0.268 nan 8.230 nan 0.000 0.432 114 L N -0.585 120.635 121.223 -0.004 0.000 2.013 114 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 114 L C 2.701 179.573 176.870 0.003 0.000 1.073 114 L CA 1.515 56.354 54.840 -0.002 0.000 0.753 114 L CB -0.576 41.480 42.059 -0.005 0.000 0.890 114 L HN 0.270 nan 8.230 nan 0.000 0.432 115 A N -0.727 122.095 122.820 0.003 0.000 2.066 115 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 115 A C 1.904 179.493 177.584 0.007 0.000 1.157 115 A CA 1.166 53.206 52.037 0.005 0.000 0.670 115 A CB -0.141 18.861 19.000 0.005 0.000 0.804 115 A HN 0.361 nan 8.150 nan 0.000 0.453 116 K N -0.092 120.314 120.400 0.010 0.000 2.455 116 K HA 0.161 4.481 4.320 -0.000 0.000 0.206 116 K C -0.885 175.724 176.600 0.015 0.000 1.027 116 K CA 0.092 56.386 56.287 0.013 0.000 1.113 116 K CB 0.714 33.223 32.500 0.016 0.000 0.850 116 K HN 0.220 nan 8.250 nan 0.000 0.503 117 T N 1.277 115.839 114.554 0.013 0.000 2.890 117 T HA 0.210 4.560 4.350 -0.000 0.000 0.295 117 T C -0.554 174.149 174.700 0.006 0.000 0.993 117 T CA -0.737 61.371 62.100 0.013 0.000 0.979 117 T CB 1.597 70.478 68.868 0.021 0.000 0.967 117 T HN -0.036 nan 8.240 nan 0.000 0.441 118 K N 1.891 122.291 120.400 -0.001 0.000 2.430 118 K HA 0.279 4.598 4.320 -0.000 0.000 0.280 118 K C 1.322 177.919 176.600 -0.005 0.000 1.063 118 K CA 1.062 57.346 56.287 -0.005 0.000 1.071 118 K CB 0.049 32.542 32.500 -0.013 0.000 0.899 118 K HN 1.010 nan 8.250 nan 0.000 0.473 119 G N 1.871 110.671 108.800 0.000 0.000 2.148 119 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.254 119 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.254 119 G C 0.199 175.111 174.900 0.019 0.000 0.981 119 G CA 0.129 45.232 45.100 0.005 0.000 0.670 119 G HN 0.823 nan 8.290 nan 0.000 0.528 120 A N -0.032 122.799 122.820 0.019 0.000 2.407 120 A HA 0.748 5.067 4.320 -0.000 0.000 0.248 120 A C 0.667 178.266 177.584 0.024 0.000 1.082 120 A CA 0.495 52.548 52.037 0.026 0.000 0.785 120 A CB 0.251 19.261 19.000 0.015 0.000 1.020 120 A HN 1.727 nan 8.150 nan 0.000 0.489 121 I N -1.407 119.180 120.570 0.029 0.000 3.145 121 I HA 0.710 4.880 4.170 -0.000 0.000 0.313 121 I C -0.851 175.260 176.117 -0.010 0.000 1.122 121 I CA -1.226 60.082 61.300 0.014 0.000 0.987 121 I CB 2.266 40.283 38.000 0.029 0.000 1.236 121 I HN 0.643 nan 8.210 nan 0.000 0.453 122 D N 1.965 122.353 120.400 -0.021 0.000 2.506 122 D HA 0.273 4.913 4.640 -0.000 0.000 0.272 122 D C 0.888 177.159 176.300 -0.049 0.000 1.214 122 D CA -0.688 53.293 54.000 -0.031 0.000 1.067 122 D CB 0.938 41.726 40.800 -0.020 0.000 1.117 122 D HN 0.282 nan 8.370 nan 0.000 0.578 123 V N -0.408 119.481 119.914 -0.041 0.000 2.427 123 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 123 V C 2.425 178.493 176.094 -0.043 0.000 1.051 123 V CA 2.144 64.416 62.300 -0.046 0.000 1.048 123 V CB -0.906 30.918 31.823 0.001 0.000 0.666 123 V HN 0.694 nan 8.190 nan 0.000 0.456 124 E N 0.164 120.350 120.200 -0.023 0.000 2.049 124 E HA -0.261 4.089 4.350 -0.000 0.000 0.198 124 E C 2.175 178.744 176.600 -0.052 0.000 1.007 124 E CA 2.204 58.585 56.400 -0.031 0.000 0.809 124 E CB -0.203 29.488 29.700 -0.015 0.000 0.749 124 E HN 0.617 nan 8.360 nan 0.000 0.450 125 T N 1.798 116.323 114.554 -0.047 0.000 2.622 125 T HA -0.207 4.143 4.350 -0.000 0.000 0.266 125 T C 1.870 176.517 174.700 -0.088 0.000 1.047 125 T CA 1.429 63.499 62.100 -0.050 0.000 1.159 125 T CB -0.531 68.320 68.868 -0.029 0.000 0.863 125 T HN 0.200 nan 8.240 nan 0.000 0.422 126 L N 0.934 122.074 121.223 -0.138 0.000 2.089 126 L HA -0.107 4.233 4.340 -0.000 0.000 0.213 126 L C 2.150 178.885 176.870 -0.225 0.000 1.079 126 L CA 1.643 56.321 54.840 -0.271 0.000 0.758 126 L CB -0.686 41.143 42.059 -0.383 0.000 0.891 126 L HN 0.284 nan 8.230 nan 0.000 0.433 127 L N -1.169 119.967 121.223 -0.146 0.000 2.056 127 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 127 L C 2.588 179.400 176.870 -0.097 0.000 1.078 127 L CA 1.373 56.148 54.840 -0.109 0.000 0.749 127 L CB -0.780 41.215 42.059 -0.106 0.000 0.901 127 L HN 0.437 nan 8.230 nan 0.000 0.433 128 V N -2.534 117.330 119.914 -0.083 0.000 2.626 128 V HA -0.173 3.947 4.120 -0.000 0.000 0.252 128 V C 2.429 178.487 176.094 -0.060 0.000 1.067 128 V CA 1.160 63.424 62.300 -0.060 0.000 1.081 128 V CB -0.619 31.179 31.823 -0.043 0.000 0.686 128 V HN 0.360 nan 8.190 nan 0.000 0.468 129 R N 0.054 120.508 120.500 -0.077 0.000 2.062 129 R HA 0.169 4.508 4.340 -0.000 0.000 0.229 129 R C 2.410 178.643 176.300 -0.112 0.000 1.128 129 R CA 1.701 57.764 56.100 -0.061 0.000 0.960 129 R CB -0.482 29.802 30.300 -0.027 0.000 0.855 129 R HN 0.454 nan 8.270 nan 0.000 0.432 130 L N 0.378 121.476 121.223 -0.207 0.000 2.191 130 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 130 L C 2.576 179.305 176.870 -0.235 0.000 1.103 130 L CA 1.040 55.632 54.840 -0.412 0.000 0.769 130 L CB -0.518 41.265 42.059 -0.459 0.000 0.908 130 L HN 0.269 nan 8.230 nan 0.000 0.438 131 A N 0.070 122.835 122.820 -0.091 0.000 1.897 131 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 131 A C 2.461 180.044 177.584 -0.001 0.000 1.181 131 A CA 1.280 53.308 52.037 -0.014 0.000 0.620 131 A CB -0.561 18.427 19.000 -0.019 0.000 0.821 131 A HN 0.357 nan 8.150 nan 0.000 0.443 132 A N -1.130 121.678 122.820 -0.019 0.000 2.225 132 A HA 0.053 4.373 4.320 -0.000 0.000 0.215 132 A C 1.151 178.745 177.584 0.016 0.000 1.164 132 A CA 0.964 53.000 52.037 -0.002 0.000 0.710 132 A CB -0.247 18.750 19.000 -0.006 0.000 0.780 132 A HN 0.711 nan 8.150 nan 0.000 0.473 133 Q N 0.000 119.813 119.800 0.022 0.000 2.315 133 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 133 Q CA 0.000 55.856 55.803 0.088 0.000 1.022 133 Q CB 0.000 28.779 28.738 0.068 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481