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 3i0y_1_A DATA FIRST_RESID 2 DATA SEQUENCE SESNRQRATG LVQAYYEAFN RGDWDAXLAF LAEDVAHDLN QGPREIGRAA DATA SEQUENCE FASFLQRXND SYREQLRDIV VTANDEGTRV GAEYVVHGVY HTTDEGLPDA DATA SEQUENCE NGQTYVLPGG AFFDVRDGQI TRVTNYYNLQ EWIAQVSR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 -0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 0.000 0.000 1.107 2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 3 E N 1.637 121.837 120.200 -0.001 0.000 2.085 3 E HA -0.148 4.201 4.350 -0.003 0.000 0.194 3 E C 1.975 178.572 176.600 -0.005 0.000 0.994 3 E CA 2.439 58.838 56.400 -0.002 0.000 0.801 3 E CB -1.329 28.370 29.700 -0.002 0.000 0.743 3 E HN 0.837 nan 8.360 nan 0.000 0.453 4 S N 0.647 116.344 115.700 -0.006 0.000 2.406 4 S HA -0.173 4.295 4.470 -0.003 0.000 0.228 4 S C 1.936 176.529 174.600 -0.012 0.000 1.020 4 S CA 1.154 59.349 58.200 -0.009 0.000 0.965 4 S CB -0.201 62.994 63.200 -0.008 0.000 0.798 4 S HN 0.499 nan 8.310 nan 0.000 0.488 5 N N 2.174 120.869 118.700 -0.009 0.000 2.084 5 N HA -0.004 4.735 4.740 -0.003 0.000 0.190 5 N C 1.919 177.422 175.510 -0.013 0.000 1.030 5 N CA 1.411 54.455 53.050 -0.010 0.000 0.849 5 N CB -0.462 38.023 38.487 -0.004 0.000 1.012 5 N HN 0.528 nan 8.380 nan 0.000 0.423 6 R N 0.762 121.257 120.500 -0.009 0.000 2.083 6 R HA -0.084 4.254 4.340 -0.003 0.000 0.237 6 R C 2.293 178.581 176.300 -0.020 0.000 1.137 6 R CA 1.340 57.435 56.100 -0.009 0.000 0.951 6 R CB -0.268 30.031 30.300 -0.002 0.000 0.851 6 R HN 0.389 nan 8.270 nan 0.000 0.434 7 Q N 0.066 119.854 119.800 -0.021 0.000 2.061 7 Q HA -0.155 4.184 4.340 -0.003 0.000 0.204 7 Q C 2.202 178.175 176.000 -0.044 0.000 0.984 7 Q CA 1.532 57.318 55.803 -0.028 0.000 0.846 7 Q CB -0.079 28.646 28.738 -0.022 0.000 0.902 7 Q HN 0.269 nan 8.270 nan 0.000 0.421 8 R N -0.034 120.441 120.500 -0.041 0.000 2.096 8 R HA -0.194 4.144 4.340 -0.003 0.000 0.240 8 R C 2.257 178.509 176.300 -0.080 0.000 1.139 8 R CA 1.436 57.504 56.100 -0.054 0.000 0.952 8 R CB -0.422 29.854 30.300 -0.040 0.000 0.854 8 R HN 0.252 nan 8.270 nan 0.000 0.436 9 A N 0.474 123.253 122.820 -0.069 0.000 1.872 9 A HA -0.147 4.171 4.320 -0.003 0.000 0.214 9 A C 2.305 179.815 177.584 -0.124 0.000 1.187 9 A CA 1.904 53.888 52.037 -0.089 0.000 0.614 9 A CB -0.931 18.039 19.000 -0.049 0.000 0.826 9 A HN 0.523 nan 8.150 nan 0.000 0.442 10 T N -2.531 111.970 114.554 -0.088 0.000 2.821 10 T HA 0.015 4.363 4.350 -0.003 0.000 0.267 10 T C 1.904 176.536 174.700 -0.113 0.000 1.046 10 T CA 1.620 63.667 62.100 -0.089 0.000 1.139 10 T CB -0.923 67.918 68.868 -0.044 0.000 0.871 10 T HN 0.410 nan 8.240 nan 0.000 0.454 11 G N 1.461 110.195 108.800 -0.110 0.000 2.422 11 G HA2 -0.080 3.879 3.960 -0.003 0.000 0.218 11 G HA3 -0.080 3.879 3.960 -0.003 0.000 0.218 11 G C 1.445 176.214 174.900 -0.219 0.000 1.146 11 G CA 0.942 45.965 45.100 -0.129 0.000 0.769 11 G HN 0.478 nan 8.290 nan 0.000 0.547 12 L N 0.746 121.810 121.223 -0.265 0.000 1.994 12 L HA -0.006 4.332 4.340 -0.003 0.000 0.208 12 L C 2.926 179.515 176.870 -0.468 0.000 1.071 12 L CA 1.564 56.156 54.840 -0.414 0.000 0.745 12 L CB -0.619 41.245 42.059 -0.324 0.000 0.892 12 L HN 0.078 nan 8.230 nan 0.000 0.431 13 V N -0.513 119.153 119.914 -0.413 0.000 2.358 13 V HA -0.292 3.826 4.120 -0.003 0.000 0.246 13 V C 2.591 178.560 176.094 -0.208 0.000 1.047 13 V CA 1.760 63.750 62.300 -0.518 0.000 1.035 13 V CB -0.642 30.715 31.823 -0.776 0.000 0.658 13 V HN 0.597 nan 8.190 nan 0.000 0.452 14 Q N 0.772 120.519 119.800 -0.089 0.000 2.096 14 Q HA -0.193 4.146 4.340 -0.003 0.000 0.204 14 Q C 2.113 178.129 176.000 0.027 0.000 0.982 14 Q CA 2.368 58.201 55.803 0.049 0.000 0.850 14 Q CB -0.585 28.157 28.738 0.006 0.000 0.901 14 Q HN 0.598 nan 8.270 nan 0.000 0.422 15 A N -0.713 122.027 122.820 -0.133 0.000 1.933 15 A HA -0.185 4.134 4.320 -0.003 0.000 0.218 15 A C 1.983 179.585 177.584 0.031 0.000 1.175 15 A CA 1.424 53.377 52.037 -0.141 0.000 0.628 15 A CB -1.067 17.671 19.000 -0.436 0.000 0.814 15 A HN 0.679 nan 8.150 nan 0.000 0.444 16 Y N -0.981 119.186 120.300 -0.220 0.000 2.145 16 Y HA -0.274 4.274 4.550 -0.002 0.000 0.286 16 Y C 2.108 178.046 175.900 0.063 0.000 1.145 16 Y CA 2.140 60.246 58.100 0.009 0.000 1.148 16 Y CB -0.405 37.905 38.460 -0.250 0.000 0.981 16 Y HN 0.347 nan 8.280 nan 0.000 0.507 17 Y N 0.868 121.269 120.300 0.167 0.000 2.263 17 Y HA -0.125 4.423 4.550 -0.003 0.000 0.292 17 Y C 2.402 178.366 175.900 0.107 0.000 1.130 17 Y CA 1.294 59.452 58.100 0.096 0.000 1.179 17 Y CB -0.484 38.037 38.460 0.102 0.000 0.998 17 Y HN 0.186 nan 8.280 nan 0.000 0.532 18 E N -0.064 120.276 120.200 0.233 0.000 2.077 18 E HA -0.214 4.135 4.350 -0.003 0.000 0.193 18 E C 2.454 179.115 176.600 0.101 0.000 0.989 18 E CA 1.132 57.618 56.400 0.143 0.000 0.800 18 E CB -0.541 29.218 29.700 0.098 0.000 0.746 18 E HN 0.418 nan 8.360 nan 0.000 0.452 19 A N 1.129 124.019 122.820 0.116 0.000 1.908 19 A HA -0.206 4.112 4.320 -0.003 0.000 0.218 19 A C 2.094 179.653 177.584 -0.042 0.000 1.181 19 A CA 1.483 53.542 52.037 0.037 0.000 0.627 19 A CB -0.921 18.144 19.000 0.107 0.000 0.818 19 A HN 0.301 nan 8.150 nan 0.000 0.445 20 F N 1.382 121.290 119.950 -0.071 0.000 2.095 20 F HA -0.217 4.309 4.527 -0.002 0.000 0.298 20 F C 1.953 177.737 175.800 -0.027 0.000 1.104 20 F CA 2.117 60.124 58.000 0.011 0.000 1.232 20 F CB -0.222 38.830 39.000 0.086 0.000 0.987 20 F HN 0.208 nan 8.300 nan 0.000 0.475 21 N N 0.524 119.284 118.700 0.099 0.000 2.309 21 N HA -0.108 4.631 4.740 -0.003 0.000 0.182 21 N C 1.657 177.067 175.510 -0.167 0.000 1.018 21 N CA 0.957 54.000 53.050 -0.010 0.000 0.876 21 N CB -0.352 38.188 38.487 0.089 0.000 0.972 21 N HN 0.410 nan 8.380 nan 0.000 0.434 22 R N -0.297 120.076 120.500 -0.210 0.000 2.299 22 R HA 0.094 4.432 4.340 -0.003 0.000 0.197 22 R C 0.826 176.851 176.300 -0.459 0.000 0.971 22 R CA 0.515 56.460 56.100 -0.259 0.000 1.030 22 R CB 0.084 30.265 30.300 -0.199 0.000 0.932 22 R HN 0.159 nan 8.270 nan 0.000 0.477 23 G N 2.091 110.430 108.800 -0.769 0.000 2.179 23 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.257 23 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.257 23 G C -0.298 173.649 174.900 -1.589 0.000 1.010 23 G CA 0.412 44.634 45.100 -1.462 0.000 0.736 23 G HN 0.339 nan 8.290 nan 0.000 0.513 24 D N -0.100 119.734 120.400 -0.943 0.000 2.558 24 D HA 0.311 4.949 4.640 -0.003 0.000 0.221 24 D C 1.406 177.481 176.300 -0.375 0.000 1.143 24 D CA -0.837 52.829 54.000 -0.557 0.000 1.010 24 D CB -0.490 40.136 40.800 -0.290 0.000 1.068 24 D HN 0.560 nan 8.370 nan 0.000 0.511 25 W N 1.209 122.482 121.300 -0.045 0.000 2.402 25 W HA -0.081 4.577 4.660 -0.003 0.000 0.286 25 W C 1.735 178.230 176.519 -0.041 0.000 1.221 25 W CA -0.224 57.114 57.345 -0.011 0.000 1.257 25 W CB 0.061 29.539 29.460 0.030 0.000 1.120 25 W HN 0.176 nan 8.180 nan 0.000 0.551 26 D N 0.668 121.113 120.400 0.075 0.000 2.117 26 D HA -0.063 4.576 4.640 -0.003 0.000 0.197 26 D C 1.606 177.824 176.300 -0.136 0.000 0.987 26 D CA 1.421 55.416 54.000 -0.009 0.000 0.829 26 D CB -0.890 39.889 40.800 -0.034 0.000 0.961 26 D HN 0.016 nan 8.370 nan 0.000 0.460 30 A N 0.094 122.763 122.820 -0.252 0.000 2.067 30 A HA -0.038 4.280 4.320 -0.003 0.000 0.219 30 A C 1.603 179.099 177.584 -0.146 0.000 1.158 30 A CA 1.462 53.346 52.037 -0.256 0.000 0.661 30 A CB -0.448 18.316 19.000 -0.392 0.000 0.801 30 A HN 0.348 nan 8.150 nan 0.000 0.452 31 F N -0.336 119.608 119.950 -0.010 0.000 2.789 31 F HA 0.322 4.847 4.527 -0.002 0.000 0.300 31 F C 0.602 176.359 175.800 -0.071 0.000 1.132 31 F CA -0.490 57.495 58.000 -0.024 0.000 1.404 31 F CB -0.441 38.571 39.000 0.020 0.000 1.114 31 F HN -0.012 nan 8.300 nan 0.000 0.584 32 L N -0.024 121.222 121.223 0.038 0.000 2.325 32 L HA 0.620 4.959 4.340 -0.003 0.000 0.279 32 L C 0.586 177.436 176.870 -0.033 0.000 1.054 32 L CA -1.082 53.720 54.840 -0.063 0.000 0.804 32 L CB 1.031 42.963 42.059 -0.211 0.000 1.200 32 L HN -0.073 nan 8.230 nan 0.000 0.436 33 A N 1.959 124.764 122.820 -0.025 0.000 2.346 33 A HA 0.170 4.489 4.320 -0.003 0.000 0.252 33 A C 1.019 178.599 177.584 -0.005 0.000 1.089 33 A CA -0.311 51.722 52.037 -0.007 0.000 0.797 33 A CB 0.321 19.321 19.000 -0.000 0.000 1.047 33 A HN 0.831 nan 8.150 nan 0.000 0.494 34 E N 0.548 120.751 120.200 0.005 0.000 2.268 34 E HA -0.145 4.203 4.350 -0.003 0.000 0.195 34 E C 0.350 176.963 176.600 0.021 0.000 0.995 34 E CA 1.277 57.685 56.400 0.014 0.000 0.836 34 E CB -0.060 29.648 29.700 0.015 0.000 0.763 34 E HN 0.802 nan 8.360 nan 0.000 0.491 35 D N 0.408 120.818 120.400 0.018 0.000 2.358 35 D HA -0.022 4.617 4.640 -0.003 0.000 0.224 35 D C 0.671 176.987 176.300 0.028 0.000 1.123 35 D CA -0.291 53.722 54.000 0.023 0.000 0.833 35 D CB -0.348 40.462 40.800 0.017 0.000 0.946 35 D HN -0.160 nan 8.370 nan 0.000 0.505 36 V N 0.787 120.718 119.914 0.029 0.000 2.617 36 V HA 0.325 4.443 4.120 -0.003 0.000 0.304 36 V C 0.107 176.249 176.094 0.079 0.000 1.040 36 V CA -0.140 62.182 62.300 0.036 0.000 1.149 36 V CB 0.161 31.984 31.823 -0.000 0.000 0.914 36 V HN 0.425 nan 8.190 nan 0.000 0.487 37 A N 6.328 129.190 122.820 0.070 0.000 2.304 37 A HA 0.543 4.862 4.320 -0.003 0.000 0.323 37 A C -0.423 177.238 177.584 0.127 0.000 1.195 37 A CA -0.524 51.559 52.037 0.077 0.000 0.826 37 A CB 0.452 19.469 19.000 0.029 0.000 1.184 37 A HN 1.092 nan 8.150 nan 0.000 0.496 38 H N 2.466 121.525 119.070 -0.019 0.000 2.646 38 H HA 0.266 4.820 4.556 -0.003 0.000 0.328 38 H C -1.374 173.837 175.328 -0.196 0.000 0.998 38 H CA -0.757 55.227 56.048 -0.106 0.000 1.225 38 H CB 0.807 30.449 29.762 -0.199 0.000 1.457 38 H HN 0.636 nan 8.280 nan 0.000 0.505 39 D N 6.241 126.538 120.400 -0.171 0.000 2.396 39 D HA 0.111 4.750 4.640 -0.003 0.000 0.225 39 D C -0.073 175.958 176.300 -0.447 0.000 1.121 39 D CA -0.517 53.305 54.000 -0.296 0.000 0.853 39 D CB 1.679 42.341 40.800 -0.231 0.000 1.043 39 D HN 0.347 nan 8.370 nan 0.000 0.500 40 L N 2.545 123.452 121.223 -0.527 0.000 2.426 40 L HA 0.059 4.397 4.340 -0.003 0.000 0.271 40 L C 0.953 177.651 176.870 -0.287 0.000 1.169 40 L CA -0.177 54.393 54.840 -0.450 0.000 0.836 40 L CB -0.058 41.784 42.059 -0.361 0.000 1.112 40 L HN 0.238 nan 8.230 nan 0.000 0.465 41 N N 3.100 121.651 118.700 -0.248 0.000 2.440 41 N HA -0.026 4.712 4.740 -0.003 0.000 0.265 41 N C 0.009 175.370 175.510 -0.248 0.000 1.239 41 N CA 0.403 53.284 53.050 -0.281 0.000 0.909 41 N CB 0.277 38.463 38.487 -0.502 0.000 1.066 41 N HN 0.434 nan 8.380 nan 0.000 0.474 42 Q N -0.512 119.190 119.800 -0.163 0.000 2.481 42 Q HA -0.167 4.171 4.340 -0.003 0.000 0.258 42 Q C 0.151 176.088 176.000 -0.104 0.000 0.961 42 Q CA 1.501 57.233 55.803 -0.118 0.000 1.121 42 Q CB -2.194 26.460 28.738 -0.140 0.000 1.503 42 Q HN 0.779 nan 8.270 nan 0.000 0.544 43 G N -0.301 108.427 108.800 -0.120 0.000 3.021 43 G HA2 0.780 4.738 3.960 -0.003 0.000 0.290 43 G HA3 0.780 4.738 3.960 -0.003 0.000 0.290 43 G C -2.723 172.107 174.900 -0.117 0.000 1.291 43 G CA -0.502 44.532 45.100 -0.109 0.000 0.834 43 G HN 0.049 nan 8.290 nan 0.000 0.564 44 P HA 0.388 nan 4.420 nan 0.000 0.278 44 P C -0.847 176.359 177.300 -0.157 0.000 1.266 44 P CA -0.625 62.409 63.100 -0.110 0.000 0.807 44 P CB 1.585 33.237 31.700 -0.080 0.000 1.094 45 R N 0.687 121.113 120.500 -0.122 0.000 2.357 45 R HA 0.266 4.604 4.340 -0.003 0.000 0.296 45 R C -0.334 175.906 176.300 -0.100 0.000 1.052 45 R CA -0.221 55.804 56.100 -0.124 0.000 0.988 45 R CB 0.492 30.746 30.300 -0.076 0.000 1.025 45 R HN 0.437 nan 8.270 nan 0.000 0.469 46 E N 4.607 124.744 120.200 -0.104 0.000 2.210 46 E HA 0.315 4.663 4.350 -0.003 0.000 0.266 46 E C -0.812 175.809 176.600 0.036 0.000 0.883 46 E CA -0.664 55.712 56.400 -0.039 0.000 0.761 46 E CB 2.213 31.876 29.700 -0.062 0.000 1.156 46 E HN 0.495 nan 8.360 nan 0.000 0.412 47 I N 2.078 122.676 120.570 0.047 0.000 2.377 47 I HA 0.607 4.775 4.170 -0.003 0.000 0.293 47 I C 0.465 176.634 176.117 0.088 0.000 0.987 47 I CA -0.246 61.094 61.300 0.067 0.000 1.185 47 I CB 1.655 39.679 38.000 0.039 0.000 1.341 47 I HN 0.722 nan 8.210 nan 0.000 0.455 48 G N 4.654 113.520 108.800 0.109 0.000 2.570 48 G HA2 -0.137 3.822 3.960 -0.003 0.000 0.686 48 G HA3 -0.137 3.822 3.960 -0.003 0.000 0.686 48 G C 0.034 175.022 174.900 0.146 0.000 1.257 48 G CA -0.760 44.401 45.100 0.101 0.000 0.846 48 G HN 0.674 nan 8.290 nan 0.000 0.627 49 R N 0.561 121.125 120.500 0.107 0.000 2.115 49 R HA 0.119 4.457 4.340 -0.003 0.000 0.226 49 R C 3.152 179.545 176.300 0.154 0.000 1.100 49 R CA 1.900 58.071 56.100 0.119 0.000 0.980 49 R CB -0.294 30.038 30.300 0.054 0.000 0.875 49 R HN 0.818 nan 8.270 nan 0.000 0.445 50 A N 1.465 124.355 122.820 0.117 0.000 1.883 50 A HA -0.162 4.156 4.320 -0.003 0.000 0.217 50 A C 2.387 180.052 177.584 0.135 0.000 1.186 50 A CA 1.825 53.927 52.037 0.108 0.000 0.624 50 A CB -0.746 18.300 19.000 0.076 0.000 0.822 50 A HN 0.385 nan 8.150 nan 0.000 0.444 51 A N -1.684 121.222 122.820 0.143 0.000 1.933 51 A HA -0.050 4.268 4.320 -0.003 0.000 0.218 51 A C 2.044 179.755 177.584 0.210 0.000 1.175 51 A CA 1.625 53.750 52.037 0.147 0.000 0.628 51 A CB -0.683 18.386 19.000 0.116 0.000 0.814 51 A HN 0.540 nan 8.150 nan 0.000 0.444 52 F N 0.517 120.538 119.950 0.119 0.000 2.186 52 F HA -0.018 4.507 4.527 -0.002 0.000 0.299 52 F C 2.615 178.514 175.800 0.165 0.000 1.090 52 F CA 0.854 58.935 58.000 0.135 0.000 1.307 52 F CB -0.351 38.677 39.000 0.046 0.000 1.019 52 F HN 0.259 nan 8.300 nan 0.000 0.489 53 A N -0.835 122.190 122.820 0.343 0.000 1.877 53 A HA -0.188 4.131 4.320 -0.003 0.000 0.216 53 A C 2.365 180.027 177.584 0.130 0.000 1.186 53 A CA 2.160 54.328 52.037 0.218 0.000 0.620 53 A CB -1.196 17.896 19.000 0.152 0.000 0.822 53 A HN 0.362 nan 8.150 nan 0.000 0.443 54 S N -1.219 114.555 115.700 0.123 0.000 2.402 54 S HA -0.094 4.375 4.470 -0.003 0.000 0.229 54 S C 1.610 176.242 174.600 0.054 0.000 1.021 54 S CA 1.273 59.513 58.200 0.068 0.000 0.974 54 S CB -0.490 62.752 63.200 0.070 0.000 0.800 54 S HN 0.634 nan 8.310 nan 0.000 0.484 55 F N 2.448 122.370 119.950 -0.047 0.000 2.113 55 F HA -0.026 4.501 4.527 -0.000 0.000 0.297 55 F C 1.746 177.469 175.800 -0.129 0.000 1.103 55 F CA 1.187 59.131 58.000 -0.094 0.000 1.248 55 F CB -0.337 38.567 39.000 -0.161 0.000 0.999 55 F HN 0.068 nan 8.300 nan 0.000 0.475 56 L N 0.057 121.268 121.223 -0.019 0.000 2.046 56 L HA -0.244 4.094 4.340 -0.003 0.000 0.208 56 L C 2.547 179.108 176.870 -0.515 0.000 1.077 56 L CA 1.522 56.170 54.840 -0.319 0.000 0.747 56 L CB -0.895 40.984 42.059 -0.300 0.000 0.896 56 L HN 0.254 nan 8.230 nan 0.000 0.432 57 Q N -0.308 119.306 119.800 -0.309 0.000 2.050 57 Q HA -0.099 4.239 4.340 -0.003 0.000 0.202 57 Q C 1.048 176.927 176.000 -0.201 0.000 0.980 57 Q CA 0.940 56.602 55.803 -0.235 0.000 0.840 57 Q CB -0.014 28.661 28.738 -0.105 0.000 0.898 57 Q HN 0.456 nan 8.270 nan 0.000 0.424 61 D N -0.493 119.913 120.400 0.009 0.000 2.264 61 D HA 0.169 4.807 4.640 -0.003 0.000 0.208 61 D C 0.985 177.295 176.300 0.018 0.000 0.966 61 D CA 1.445 55.473 54.000 0.047 0.000 0.864 61 D CB 0.208 41.000 40.800 -0.014 0.000 0.933 61 D HN 0.286 nan 8.370 nan 0.000 0.499 62 S N -1.976 113.589 115.700 -0.225 0.000 2.619 62 S HA 0.196 4.664 4.470 -0.003 0.000 0.238 62 S C -0.590 173.337 174.600 -1.122 0.000 1.068 62 S CA -0.357 57.436 58.200 -0.679 0.000 0.926 62 S CB 0.809 63.523 63.200 -0.809 0.000 0.864 62 S HN 0.133 nan 8.310 nan 0.000 0.493 63 Y N 1.128 121.290 120.300 -0.230 0.000 2.499 63 Y HA 0.656 5.207 4.550 0.001 0.000 0.347 63 Y C -0.127 175.886 175.900 0.188 0.000 0.987 63 Y CA -1.235 56.866 58.100 0.002 0.000 1.044 63 Y CB 1.125 39.693 38.460 0.181 0.000 1.245 63 Y HN -0.102 nan 8.280 nan 0.000 0.461 64 R N 2.094 122.857 120.500 0.439 0.000 2.439 64 R HA 0.557 4.895 4.340 -0.003 0.000 0.310 64 R C -1.465 174.990 176.300 0.259 0.000 0.955 64 R CA -0.359 55.949 56.100 0.346 0.000 0.853 64 R CB 1.120 31.604 30.300 0.307 0.000 1.171 64 R HN 0.865 nan 8.270 nan 0.000 0.449 65 E N 2.740 123.092 120.200 0.253 0.000 2.317 65 E HA 0.287 4.636 4.350 -0.003 0.000 0.270 65 E C -1.131 175.629 176.600 0.266 0.000 0.885 65 E CA -1.136 55.428 56.400 0.273 0.000 0.760 65 E CB 2.524 32.487 29.700 0.437 0.000 1.227 65 E HN 0.380 nan 8.360 nan 0.000 0.434 66 Q N 1.720 121.665 119.800 0.242 0.000 2.356 66 Q HA 0.467 4.805 4.340 -0.003 0.000 0.270 66 Q C -0.987 175.156 176.000 0.239 0.000 1.058 66 Q CA -0.595 55.339 55.803 0.219 0.000 0.802 66 Q CB 2.361 31.155 28.738 0.092 0.000 1.303 66 Q HN 0.496 nan 8.270 nan 0.000 0.444 67 L N 2.683 124.028 121.223 0.203 0.000 2.282 67 L HA 0.580 4.918 4.340 -0.003 0.000 0.288 67 L C 0.335 177.262 176.870 0.095 0.000 1.033 67 L CA -0.723 54.170 54.840 0.090 0.000 0.807 67 L CB 0.766 42.727 42.059 -0.162 0.000 1.209 67 L HN 0.244 nan 8.230 nan 0.000 0.423 68 R N 1.274 121.866 120.500 0.153 0.000 2.919 68 R HA 0.314 4.652 4.340 -0.003 0.000 0.260 68 R C -0.652 175.719 176.300 0.118 0.000 1.067 68 R CA -0.909 55.255 56.100 0.106 0.000 1.003 68 R CB 1.212 31.558 30.300 0.076 0.000 1.192 68 R HN 0.623 nan 8.270 nan 0.000 0.488 69 D N 0.629 121.076 120.400 0.078 0.000 2.723 69 D HA -0.184 4.454 4.640 -0.003 0.000 0.236 69 D C -0.277 176.057 176.300 0.058 0.000 1.138 69 D CA 0.796 54.836 54.000 0.066 0.000 0.676 69 D CB -1.297 39.549 40.800 0.077 0.000 1.069 69 D HN 0.398 nan 8.370 nan 0.000 0.430 70 I N 0.255 120.851 120.570 0.044 0.000 2.517 70 I HA 0.076 4.245 4.170 -0.003 0.000 0.285 70 I C 0.696 176.826 176.117 0.022 0.000 1.106 70 I CA -0.018 61.294 61.300 0.020 0.000 1.402 70 I CB 0.849 38.834 38.000 -0.024 0.000 1.399 70 I HN -0.236 nan 8.210 nan 0.000 0.535 71 V N 7.646 127.570 119.914 0.017 0.000 2.483 71 V HA 0.373 4.492 4.120 -0.003 0.000 0.297 71 V C -0.142 175.969 176.094 0.028 0.000 1.027 71 V CA -0.642 61.669 62.300 0.018 0.000 0.855 71 V CB 1.996 33.823 31.823 0.007 0.000 0.995 71 V HN 0.388 nan 8.190 nan 0.000 0.424 72 V N 4.148 124.083 119.914 0.036 0.000 2.459 72 V HA 0.769 4.888 4.120 -0.003 0.000 0.295 72 V C 0.221 176.331 176.094 0.028 0.000 1.029 72 V CA -0.348 61.978 62.300 0.043 0.000 0.874 72 V CB 2.108 33.958 31.823 0.044 0.000 0.985 72 V HN 1.015 nan 8.190 nan 0.000 0.438 73 T N 1.479 116.055 114.554 0.037 0.000 2.907 73 T HA 0.929 5.278 4.350 -0.003 0.000 0.292 73 T C -0.542 174.192 174.700 0.056 0.000 1.043 73 T CA -0.485 61.641 62.100 0.043 0.000 1.003 73 T CB 2.199 71.099 68.868 0.054 0.000 1.084 73 T HN 1.162 nan 8.240 nan 0.000 0.483 74 A N 2.389 125.238 122.820 0.048 0.000 2.515 74 A HA 0.811 5.129 4.320 -0.003 0.000 0.296 74 A C -0.321 177.294 177.584 0.052 0.000 1.094 74 A CA -1.114 50.953 52.037 0.050 0.000 0.718 74 A CB 1.304 20.316 19.000 0.020 0.000 1.307 74 A HN 1.073 nan 8.150 nan 0.000 0.408 75 N N 0.240 118.973 118.700 0.055 0.000 2.445 75 N HA 0.118 4.856 4.740 -0.003 0.000 0.264 75 N C -0.304 175.222 175.510 0.027 0.000 1.227 75 N CA -0.323 52.753 53.050 0.043 0.000 0.963 75 N CB 0.418 38.933 38.487 0.046 0.000 1.188 75 N HN 0.498 nan 8.380 nan 0.000 0.491 76 D N 0.107 120.520 120.400 0.021 0.000 2.219 76 D HA -0.119 4.519 4.640 -0.003 0.000 0.205 76 D C 0.762 177.068 176.300 0.010 0.000 0.970 76 D CA 1.230 55.238 54.000 0.013 0.000 0.851 76 D CB 0.065 40.872 40.800 0.011 0.000 0.943 76 D HN 0.636 nan 8.370 nan 0.000 0.488 77 E N -0.004 120.204 120.200 0.013 0.000 2.347 77 E HA 0.089 4.437 4.350 -0.003 0.000 0.196 77 E C 1.495 178.100 176.600 0.009 0.000 1.008 77 E CA 0.690 57.096 56.400 0.010 0.000 0.852 77 E CB -0.287 29.420 29.700 0.012 0.000 0.783 77 E HN 0.285 nan 8.360 nan 0.000 0.505 78 G N 0.468 109.275 108.800 0.011 0.000 2.198 78 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.260 78 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.260 78 G C 0.992 175.897 174.900 0.008 0.000 1.025 78 G CA 0.977 46.080 45.100 0.005 0.000 0.769 78 G HN 0.438 nan 8.290 nan 0.000 0.507 79 T N -3.812 110.754 114.554 0.021 0.000 3.001 79 T HA 0.515 4.864 4.350 -0.003 0.000 0.251 79 T C 0.803 175.533 174.700 0.051 0.000 1.040 79 T CA 0.755 62.871 62.100 0.027 0.000 0.985 79 T CB 0.690 69.572 68.868 0.023 0.000 1.011 79 T HN 0.507 nan 8.240 nan 0.000 0.509 80 R N 0.704 121.245 120.500 0.069 0.000 2.628 80 R HA 0.710 5.048 4.340 -0.003 0.000 0.288 80 R C -2.041 174.347 176.300 0.146 0.000 0.980 80 R CA -0.631 55.542 56.100 0.122 0.000 0.891 80 R CB 2.063 32.433 30.300 0.118 0.000 1.188 80 R HN 0.111 nan 8.270 nan 0.000 0.450 81 V N 2.612 122.660 119.914 0.223 0.000 2.789 81 V HA 0.806 4.924 4.120 -0.003 0.000 0.311 81 V C 0.009 176.302 176.094 0.332 0.000 1.073 81 V CA -0.635 61.785 62.300 0.200 0.000 0.921 81 V CB 2.220 34.078 31.823 0.057 0.000 1.009 81 V HN 0.879 nan 8.190 nan 0.000 0.426 82 G N 1.890 110.812 108.800 0.204 0.000 2.452 82 G HA2 0.827 4.785 3.960 -0.003 0.000 0.324 82 G HA3 0.827 4.785 3.960 -0.003 0.000 0.324 82 G C -0.905 174.007 174.900 0.019 0.000 1.214 82 G CA -0.262 44.829 45.100 -0.015 0.000 0.947 82 G HN 1.183 nan 8.290 nan 0.000 0.478 83 A N 1.675 124.490 122.820 -0.008 0.000 2.475 83 A HA 0.857 5.175 4.320 -0.003 0.000 0.301 83 A C -0.605 176.938 177.584 -0.070 0.000 1.059 83 A CA -0.689 51.404 52.037 0.093 0.000 0.710 83 A CB 1.817 21.073 19.000 0.426 0.000 1.288 83 A HN 0.596 nan 8.150 nan 0.000 0.408 84 E N -0.248 119.887 120.200 -0.108 0.000 2.336 84 E HA 0.715 5.064 4.350 -0.003 0.000 0.267 84 E C -1.710 174.769 176.600 -0.202 0.000 0.906 84 E CA -0.548 55.677 56.400 -0.292 0.000 0.781 84 E CB 2.476 32.063 29.700 -0.188 0.000 1.261 84 E HN 0.692 nan 8.360 nan 0.000 0.436 85 Y N -2.842 117.403 120.300 -0.092 0.000 2.750 85 Y HA 0.544 5.093 4.550 -0.002 0.000 0.335 85 Y C -1.477 174.405 175.900 -0.030 0.000 1.252 85 Y CA -1.239 56.805 58.100 -0.093 0.000 1.064 85 Y CB 0.442 38.781 38.460 -0.201 0.000 1.321 85 Y HN 0.164 nan 8.280 nan 0.000 0.451 86 V N 2.020 122.085 119.914 0.252 0.000 2.459 86 V HA 0.580 4.698 4.120 -0.003 0.000 0.295 86 V C -0.588 175.670 176.094 0.274 0.000 1.029 86 V CA -0.958 61.458 62.300 0.193 0.000 0.874 86 V CB 1.507 33.415 31.823 0.141 0.000 0.985 86 V HN 0.664 nan 8.190 nan 0.000 0.438 87 V N 4.844 124.876 119.914 0.197 0.000 2.364 87 V HA 0.368 4.486 4.120 -0.003 0.000 0.272 87 V C -0.079 176.040 176.094 0.041 0.000 1.036 87 V CA -0.511 61.898 62.300 0.181 0.000 0.880 87 V CB 0.509 32.443 31.823 0.185 0.000 0.991 87 V HN 0.804 nan 8.190 nan 0.000 0.460 88 H N 3.748 122.849 119.070 0.053 0.000 2.581 88 H HA 0.640 5.194 4.556 -0.003 0.000 0.308 88 H C 0.313 175.545 175.328 -0.161 0.000 1.040 88 H CA -0.091 55.935 56.048 -0.036 0.000 1.231 88 H CB 2.162 31.923 29.762 -0.001 0.000 1.396 88 H HN 0.828 nan 8.280 nan 0.000 0.467 89 G N 1.396 109.922 108.800 -0.457 0.000 2.680 89 G HA2 0.517 4.475 3.960 -0.003 0.000 0.290 89 G HA3 0.517 4.475 3.960 -0.003 0.000 0.290 89 G C -1.322 173.172 174.900 -0.677 0.000 1.355 89 G CA -0.485 44.169 45.100 -0.744 0.000 0.903 89 G HN 0.404 nan 8.290 nan 0.000 0.474 90 V N 0.462 120.286 119.914 -0.149 0.000 2.623 90 V HA 0.315 4.434 4.120 -0.003 0.000 0.304 90 V C -1.542 174.847 176.094 0.491 0.000 1.054 90 V CA -0.847 61.559 62.300 0.177 0.000 0.882 90 V CB 1.820 33.752 31.823 0.182 0.000 1.002 90 V HN 0.715 nan 8.190 nan 0.000 0.424 91 Y N 5.480 126.022 120.300 0.402 0.000 2.535 91 Y HA 0.436 4.986 4.550 0.000 0.000 0.349 91 Y C 1.015 176.948 175.900 0.055 0.000 0.992 91 Y CA -1.028 57.228 58.100 0.260 0.000 1.248 91 Y CB 0.362 39.017 38.460 0.325 0.000 1.124 91 Y HN 0.898 nan 8.280 nan 0.000 0.520 92 H N 0.424 119.482 119.070 -0.020 0.000 2.729 92 H HA 0.421 4.974 4.556 -0.004 0.000 0.263 92 H C -0.454 174.722 175.328 -0.254 0.000 0.961 92 H CA 0.196 56.164 56.048 -0.132 0.000 1.217 92 H CB 0.274 30.020 29.762 -0.027 0.000 1.447 92 H HN 0.310 nan 8.280 nan 0.000 0.496 93 T N 1.484 115.826 114.554 -0.354 0.000 2.928 93 T HA 0.305 4.653 4.350 -0.003 0.000 0.296 93 T C -0.590 173.910 174.700 -0.332 0.000 1.000 93 T CA -0.785 61.180 62.100 -0.226 0.000 0.989 93 T CB 1.895 70.753 68.868 -0.016 0.000 1.005 93 T HN 0.248 nan 8.240 nan 0.000 0.442 94 T N 3.301 117.694 114.554 -0.268 0.000 2.946 94 T HA 0.144 4.493 4.350 -0.003 0.000 0.312 94 T C 0.001 174.744 174.700 0.071 0.000 1.066 94 T CA 0.098 62.141 62.100 -0.094 0.000 1.138 94 T CB 0.263 69.106 68.868 -0.041 0.000 1.014 94 T HN 0.578 nan 8.240 nan 0.000 0.544 95 D N 0.775 121.326 120.400 0.251 0.000 2.362 95 D HA 0.416 5.054 4.640 -0.003 0.000 0.247 95 D C -0.094 176.289 176.300 0.139 0.000 1.050 95 D CA -0.367 53.729 54.000 0.160 0.000 0.839 95 D CB 0.850 41.771 40.800 0.201 0.000 1.283 95 D HN 0.642 nan 8.370 nan 0.000 0.477 96 E N 1.240 121.492 120.200 0.086 0.000 2.757 96 E HA 0.382 4.730 4.350 -0.003 0.000 0.238 96 E C 1.236 177.882 176.600 0.078 0.000 1.057 96 E CA 0.445 56.885 56.400 0.067 0.000 0.952 96 E CB -1.032 28.695 29.700 0.045 0.000 0.934 96 E HN 0.999 nan 8.360 nan 0.000 0.518 97 G N -0.971 107.875 108.800 0.076 0.000 2.159 97 G HA2 0.217 4.175 3.960 -0.003 0.000 0.227 97 G HA3 0.217 4.175 3.960 -0.003 0.000 0.227 97 G C 0.548 175.501 174.900 0.088 0.000 0.986 97 G CA 0.271 45.413 45.100 0.070 0.000 0.651 97 G HN 1.919 nan 8.290 nan 0.000 0.523 98 L N -0.674 120.621 121.223 0.120 0.000 2.298 98 L HA 1.046 5.384 4.340 -0.003 0.000 0.268 98 L C -1.225 175.729 176.870 0.139 0.000 1.010 98 L CA -1.430 53.486 54.840 0.128 0.000 0.812 98 L CB -0.574 41.573 42.059 0.147 0.000 1.331 98 L HN 0.040 nan 8.230 nan 0.000 0.450 99 P HA 0.380 nan 4.420 nan 0.000 0.270 99 P C -0.038 177.392 177.300 0.217 0.000 1.221 99 P CA 0.644 63.823 63.100 0.131 0.000 0.788 99 P CB -0.161 31.593 31.700 0.091 0.000 0.904 100 D N -0.120 120.346 120.400 0.109 0.000 2.443 100 D HA 0.412 5.050 4.640 -0.003 0.000 0.239 100 D C 0.321 176.581 176.300 -0.068 0.000 1.136 100 D CA 0.035 54.051 54.000 0.027 0.000 0.879 100 D CB 0.198 40.992 40.800 -0.011 0.000 1.195 100 D HN 0.591 nan 8.370 nan 0.000 0.443 101 A N 0.860 123.437 122.820 -0.405 0.000 2.363 101 A HA 0.621 4.939 4.320 -0.003 0.000 0.270 101 A C 1.042 178.401 177.584 -0.375 0.000 1.121 101 A CA 0.483 51.971 52.037 -0.916 0.000 0.800 101 A CB -0.014 18.163 19.000 -1.371 0.000 1.052 101 A HN 1.547 nan 8.150 nan 0.000 0.493 102 N N 0.554 119.107 118.700 -0.246 0.000 2.286 102 N HA 0.458 5.196 4.740 -0.003 0.000 0.245 102 N C 0.951 176.438 175.510 -0.039 0.000 1.363 102 N CA 0.638 53.627 53.050 -0.103 0.000 0.822 102 N CB 0.241 38.697 38.487 -0.052 0.000 1.345 102 N HN 2.377 nan 8.380 nan 0.000 0.494 103 G N 0.410 109.196 108.800 -0.024 0.000 2.131 103 G HA2 -0.198 3.761 3.960 -0.003 0.000 0.223 103 G HA3 -0.198 3.761 3.960 -0.003 0.000 0.223 103 G C -0.083 174.882 174.900 0.108 0.000 0.990 103 G CA 0.147 45.286 45.100 0.064 0.000 0.671 103 G HN 0.779 nan 8.290 nan 0.000 0.521 104 Q N 1.322 121.209 119.800 0.145 0.000 2.337 104 Q HA 0.497 4.835 4.340 -0.003 0.000 0.270 104 Q C 1.007 177.149 176.000 0.238 0.000 1.002 104 Q CA 0.887 56.792 55.803 0.171 0.000 0.888 104 Q CB 0.767 29.612 28.738 0.178 0.000 1.222 104 Q HN 0.589 nan 8.270 nan 0.000 0.400 105 T N -0.452 114.200 114.554 0.163 0.000 2.922 105 T HA 0.671 5.019 4.350 -0.003 0.000 0.285 105 T C -0.791 174.033 174.700 0.207 0.000 1.005 105 T CA -0.743 61.429 62.100 0.120 0.000 1.061 105 T CB 0.475 69.379 68.868 0.060 0.000 1.007 105 T HN 0.527 nan 8.240 nan 0.000 0.502 106 Y N -1.222 119.141 120.300 0.105 0.000 2.544 106 Y HA 0.735 5.282 4.550 -0.004 0.000 0.342 106 Y C -1.686 174.248 175.900 0.056 0.000 1.062 106 Y CA -1.691 56.455 58.100 0.076 0.000 1.023 106 Y CB 1.121 39.653 38.460 0.119 0.000 1.308 106 Y HN 0.524 nan 8.280 nan 0.000 0.457 107 V N 4.889 124.887 119.914 0.140 0.000 2.567 107 V HA 0.701 4.819 4.120 -0.003 0.000 0.298 107 V C -0.761 175.344 176.094 0.018 0.000 1.047 107 V CA -0.622 61.634 62.300 -0.073 0.000 0.880 107 V CB 1.465 33.155 31.823 -0.223 0.000 1.009 107 V HN 0.964 nan 8.190 nan 0.000 0.429 108 L N 3.212 124.458 121.223 0.038 0.000 2.653 108 L HA 0.836 5.174 4.340 -0.003 0.000 0.257 108 L C -3.158 173.743 176.870 0.051 0.000 0.969 108 L CA -2.082 52.798 54.840 0.067 0.000 0.869 108 L CB 2.563 44.706 42.059 0.139 0.000 1.439 108 L HN 0.305 nan 8.230 nan 0.000 0.414 109 P HA 0.480 nan 4.420 nan 0.000 0.272 109 P C -0.511 176.771 177.300 -0.029 0.000 1.230 109 P CA 0.027 63.119 63.100 -0.013 0.000 0.788 109 P CB 1.219 32.900 31.700 -0.031 0.000 0.949 110 G N -0.595 108.058 108.800 -0.246 0.000 2.708 110 G HA2 0.714 4.672 3.960 -0.003 0.000 0.289 110 G HA3 0.714 4.672 3.960 -0.003 0.000 0.289 110 G C -1.355 173.080 174.900 -0.775 0.000 1.416 110 G CA -0.803 44.108 45.100 -0.315 0.000 0.829 110 G HN 0.672 nan 8.290 nan 0.000 0.480 111 G N -1.773 106.784 108.800 -0.405 0.000 2.692 111 G HA2 0.917 4.875 3.960 -0.003 0.000 0.291 111 G HA3 0.917 4.875 3.960 -0.003 0.000 0.291 111 G C -1.172 173.700 174.900 -0.047 0.000 1.423 111 G CA 0.287 45.185 45.100 -0.337 0.000 0.843 111 G HN 1.760 nan 8.290 nan 0.000 0.486 112 A N -0.446 122.320 122.820 -0.090 0.000 2.606 112 A HA 0.877 5.196 4.320 -0.003 0.000 0.293 112 A C -1.953 175.392 177.584 -0.399 0.000 1.082 112 A CA -0.670 51.292 52.037 -0.125 0.000 0.685 112 A CB 1.313 20.294 19.000 -0.032 0.000 1.284 112 A HN 0.731 nan 8.150 nan 0.000 0.408 113 F N -0.132 119.739 119.950 -0.130 0.000 2.546 113 F HA 0.830 5.356 4.527 -0.003 0.000 0.320 113 F C -0.712 174.906 175.800 -0.304 0.000 1.076 113 F CA -0.428 57.557 58.000 -0.025 0.000 0.928 113 F CB 2.109 41.137 39.000 0.047 0.000 1.189 113 F HN 0.436 nan 8.300 nan 0.000 0.465 114 F N 0.491 120.544 119.950 0.172 0.000 2.576 114 F HA 0.427 4.952 4.527 -0.003 0.000 0.313 114 F C -0.611 175.215 175.800 0.044 0.000 1.078 114 F CA -1.164 56.859 58.000 0.038 0.000 0.921 114 F CB 1.480 40.439 39.000 -0.068 0.000 1.232 114 F HN 0.253 nan 8.300 nan 0.000 0.459 115 D N 1.709 122.219 120.400 0.183 0.000 2.177 115 D HA 0.560 5.198 4.640 -0.003 0.000 0.247 115 D C -0.806 175.545 176.300 0.086 0.000 1.063 115 D CA -0.080 53.986 54.000 0.109 0.000 0.867 115 D CB 2.305 43.141 40.800 0.060 0.000 1.168 115 D HN 0.135 nan 8.370 nan 0.000 0.445 116 V N 2.689 122.633 119.914 0.050 0.000 2.540 116 V HA 0.477 4.595 4.120 -0.003 0.000 0.302 116 V C -0.031 176.067 176.094 0.007 0.000 1.035 116 V CA -0.813 61.493 62.300 0.009 0.000 0.873 116 V CB 2.176 33.987 31.823 -0.020 0.000 0.992 116 V HN 0.394 nan 8.190 nan 0.000 0.428 117 R N 3.280 123.781 120.500 0.001 0.000 2.500 117 R HA 0.365 4.704 4.340 -0.003 0.000 0.299 117 R C -0.940 175.360 176.300 -0.001 0.000 1.038 117 R CA -0.386 55.716 56.100 0.002 0.000 0.903 117 R CB 0.810 31.114 30.300 0.006 0.000 1.177 117 R HN 0.807 nan 8.270 nan 0.000 0.455 118 D N 3.555 123.953 120.400 -0.003 0.000 2.708 118 D HA -0.180 4.459 4.640 -0.003 0.000 0.236 118 D C 0.659 176.957 176.300 -0.004 0.000 1.146 118 D CA 2.018 56.016 54.000 -0.003 0.000 0.662 118 D CB -1.030 39.771 40.800 0.002 0.000 1.059 118 D HN 1.092 nan 8.370 nan 0.000 0.428 119 G N -0.577 108.215 108.800 -0.015 0.000 2.136 119 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.242 119 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.242 119 G C 0.079 174.974 174.900 -0.009 0.000 0.989 119 G CA 0.496 45.583 45.100 -0.021 0.000 0.682 119 G HN 0.515 nan 8.290 nan 0.000 0.522 120 Q N -0.844 118.952 119.800 -0.006 0.000 2.375 120 Q HA 0.646 4.985 4.340 -0.003 0.000 0.271 120 Q C 0.002 175.991 176.000 -0.017 0.000 1.074 120 Q CA -1.035 54.770 55.803 0.004 0.000 0.808 120 Q CB 2.124 30.870 28.738 0.014 0.000 1.327 120 Q HN 0.342 nan 8.270 nan 0.000 0.441 121 I N 1.795 122.348 120.570 -0.029 0.000 2.452 121 I HA 0.005 4.173 4.170 -0.003 0.000 0.287 121 I C 1.222 177.327 176.117 -0.019 0.000 1.079 121 I CA 0.372 61.650 61.300 -0.037 0.000 1.387 121 I CB 0.825 38.765 38.000 -0.100 0.000 1.404 121 I HN 0.812 nan 8.210 nan 0.000 0.522 122 T N 2.903 117.463 114.554 0.009 0.000 3.010 122 T HA 0.231 4.579 4.350 -0.003 0.000 0.257 122 T C 0.516 175.225 174.700 0.016 0.000 1.020 122 T CA -0.330 61.775 62.100 0.009 0.000 0.938 122 T CB 0.248 69.124 68.868 0.013 0.000 1.049 122 T HN 0.602 nan 8.240 nan 0.000 0.522 123 R N 0.368 120.881 120.500 0.022 0.000 2.566 123 R HA 0.590 4.929 4.340 -0.003 0.000 0.271 123 R C -2.440 173.818 176.300 -0.070 0.000 1.071 123 R CA -0.582 55.518 56.100 0.000 0.000 0.915 123 R CB 2.233 32.533 30.300 -0.000 0.000 1.228 123 R HN 0.090 nan 8.270 nan 0.000 0.449 124 V N 3.273 123.114 119.914 -0.121 0.000 2.376 124 V HA 0.394 4.512 4.120 -0.003 0.000 0.287 124 V C -0.614 175.348 176.094 -0.221 0.000 1.015 124 V CA -0.596 61.488 62.300 -0.361 0.000 0.834 124 V CB 1.805 33.516 31.823 -0.187 0.000 1.001 124 V HN 0.797 nan 8.190 nan 0.000 0.428 125 T N 4.538 118.885 114.554 -0.346 0.000 2.821 125 T HA 0.395 4.743 4.350 -0.003 0.000 0.307 125 T C -0.091 174.354 174.700 -0.426 0.000 1.034 125 T CA -0.477 61.429 62.100 -0.323 0.000 0.953 125 T CB 0.402 69.122 68.868 -0.246 0.000 0.968 125 T HN 0.500 nan 8.240 nan 0.000 0.462 126 N N 2.445 120.913 118.700 -0.388 0.000 2.498 126 N HA 0.500 5.239 4.740 -0.003 0.000 0.287 126 N C -1.203 174.088 175.510 -0.366 0.000 1.097 126 N CA -0.272 52.640 53.050 -0.229 0.000 0.973 126 N CB 0.873 39.352 38.487 -0.013 0.000 1.153 126 N HN 0.476 nan 8.380 nan 0.000 0.472 127 Y N 0.911 121.256 120.300 0.074 0.000 2.534 127 Y HA 0.461 5.009 4.550 -0.002 0.000 0.345 127 Y C -0.415 175.553 175.900 0.113 0.000 1.031 127 Y CA -0.874 57.227 58.100 0.001 0.000 1.022 127 Y CB 1.269 39.738 38.460 0.015 0.000 1.292 127 Y HN 0.527 nan 8.280 nan 0.000 0.459 128 Y N -1.135 119.243 120.300 0.130 0.000 2.779 128 Y HA 0.426 4.975 4.550 -0.003 0.000 0.340 128 Y C -1.409 174.512 175.900 0.035 0.000 1.252 128 Y CA -1.561 56.565 58.100 0.042 0.000 1.072 128 Y CB 0.989 39.450 38.460 0.001 0.000 1.343 128 Y HN 0.478 nan 8.280 nan 0.000 0.450 129 N N 2.057 120.891 118.700 0.223 0.000 2.448 129 N HA 0.069 4.807 4.740 -0.003 0.000 0.250 129 N C 0.260 175.898 175.510 0.215 0.000 1.136 129 N CA -0.122 53.002 53.050 0.123 0.000 0.953 129 N CB 1.141 39.697 38.487 0.115 0.000 1.251 129 N HN 0.897 nan 8.380 nan 0.000 0.502 130 L N 3.858 125.101 121.223 0.033 0.000 2.093 130 L HA -0.084 4.255 4.340 -0.003 0.000 0.208 130 L C 1.910 178.896 176.870 0.194 0.000 1.085 130 L CA 1.679 56.592 54.840 0.123 0.000 0.755 130 L CB -0.297 41.712 42.059 -0.084 0.000 0.904 130 L HN 0.493 nan 8.230 nan 0.000 0.435 131 Q N -0.182 119.677 119.800 0.099 0.000 2.061 131 Q HA -0.267 4.071 4.340 -0.003 0.000 0.204 131 Q C 2.202 178.258 176.000 0.092 0.000 0.984 131 Q CA 1.876 57.726 55.803 0.079 0.000 0.846 131 Q CB -0.434 28.328 28.738 0.040 0.000 0.902 131 Q HN 0.618 nan 8.270 nan 0.000 0.421 132 E N -0.029 120.240 120.200 0.115 0.000 2.077 132 E HA -0.186 4.163 4.350 -0.003 0.000 0.193 132 E C 1.645 178.322 176.600 0.127 0.000 0.989 132 E CA 1.314 57.779 56.400 0.108 0.000 0.800 132 E CB -0.502 29.269 29.700 0.119 0.000 0.746 132 E HN 0.404 nan 8.360 nan 0.000 0.452 133 W N 0.779 122.093 121.300 0.023 0.000 2.335 133 W HA -0.112 4.546 4.660 -0.004 0.000 0.311 133 W C 1.983 178.452 176.519 -0.084 0.000 1.213 133 W CA 2.078 59.386 57.345 -0.061 0.000 1.274 133 W CB -0.476 28.938 29.460 -0.078 0.000 1.148 133 W HN 0.107 nan 8.180 nan 0.000 0.498 134 I N 0.572 121.137 120.570 -0.008 0.000 2.264 134 I HA -0.333 3.835 4.170 -0.003 0.000 0.248 134 I C 2.546 178.547 176.117 -0.193 0.000 1.111 134 I CA 1.491 62.684 61.300 -0.179 0.000 1.382 134 I CB -0.989 37.020 38.000 0.014 0.000 1.060 134 I HN 0.098 nan 8.210 nan 0.000 0.418 135 A N 0.076 122.838 122.820 -0.096 0.000 1.898 135 A HA -0.230 4.089 4.320 -0.003 0.000 0.216 135 A C 2.261 179.784 177.584 -0.101 0.000 1.181 135 A CA 1.385 53.379 52.037 -0.071 0.000 0.620 135 A CB -0.506 18.481 19.000 -0.022 0.000 0.819 135 A HN 0.450 nan 8.150 nan 0.000 0.442 136 Q N -0.281 119.438 119.800 -0.134 0.000 2.050 136 Q HA -0.130 4.209 4.340 -0.003 0.000 0.202 136 Q C 2.172 178.066 176.000 -0.175 0.000 0.980 136 Q CA 2.084 57.816 55.803 -0.118 0.000 0.840 136 Q CB -0.526 28.169 28.738 -0.072 0.000 0.898 136 Q HN 0.738 nan 8.270 nan 0.000 0.424 137 V N -2.446 117.233 119.914 -0.392 0.000 2.913 137 V HA -0.052 4.066 4.120 -0.003 0.000 0.260 137 V C 1.451 177.452 176.094 -0.156 0.000 1.098 137 V CA 1.570 63.673 62.300 -0.327 0.000 1.121 137 V CB -0.003 31.413 31.823 -0.679 0.000 0.714 137 V HN 0.083 nan 8.190 nan 0.000 0.487 138 S N 0.371 115.982 115.700 -0.149 0.000 2.540 138 S HA 0.241 4.710 4.470 -0.003 0.000 0.218 138 S C 1.011 175.587 174.600 -0.041 0.000 0.977 138 S CA -0.364 57.792 58.200 -0.073 0.000 0.918 138 S CB -0.212 62.944 63.200 -0.073 0.000 0.806 138 S HN 0.882 nan 8.310 nan 0.000 0.496 139 R N 0.000 120.477 120.500 -0.039 0.000 2.786 139 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 139 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 139 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535