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 3f0e_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLXXXDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFXXXXXXX XXADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.238 176.300 -0.103 0.000 1.140 1 M CA 0.000 55.245 55.300 -0.092 0.000 0.988 1 M CB 0.000 32.409 32.600 -0.318 0.000 1.302 2 D N 1.593 121.870 120.400 -0.205 0.000 2.563 2 D HA 0.424 5.064 4.640 0.001 0.000 0.222 2 D C -1.079 175.176 176.300 -0.076 0.000 1.145 2 D CA 0.162 54.120 54.000 -0.068 0.000 1.001 2 D CB -0.519 40.253 40.800 -0.047 0.000 1.049 2 D HN 0.208 nan 8.370 nan 0.000 0.515 3 F N 2.269 122.271 119.950 0.086 0.000 2.418 3 F HA 0.421 4.948 4.527 0.001 0.000 0.341 3 F C 1.283 177.135 175.800 0.087 0.000 1.120 3 F CA -0.131 57.922 58.000 0.088 0.000 1.232 3 F CB 0.796 39.827 39.000 0.053 0.000 1.175 3 F HN -0.063 nan 8.300 nan 0.000 0.569 4 R N 3.230 123.887 120.500 0.261 0.000 2.651 4 R HA 0.580 4.921 4.340 0.001 0.000 0.278 4 R C -1.050 175.297 176.300 0.079 0.000 1.010 4 R CA -0.860 55.314 56.100 0.123 0.000 0.896 4 R CB 2.096 32.404 30.300 0.012 0.000 1.211 4 R HN 0.789 nan 8.270 nan 0.000 0.456 5 I N -1.990 118.606 120.570 0.043 0.000 2.562 5 I HA 0.888 5.058 4.170 0.001 0.000 0.301 5 I C -0.005 176.109 176.117 -0.004 0.000 1.003 5 I CA -0.808 60.505 61.300 0.021 0.000 1.127 5 I CB 2.479 40.493 38.000 0.022 0.000 1.304 5 I HN 0.541 nan 8.210 nan 0.000 0.446 6 G N 3.875 112.671 108.800 -0.008 0.000 2.574 6 G HA2 0.655 4.615 3.960 0.001 0.000 0.299 6 G HA3 0.655 4.615 3.960 0.001 0.000 0.299 6 G C -1.619 173.286 174.900 0.010 0.000 1.298 6 G CA -0.653 44.443 45.100 -0.006 0.000 0.952 6 G HN 0.848 nan 8.290 nan 0.000 0.477 7 Q N -0.648 119.166 119.800 0.024 0.000 2.423 7 Q HA 0.799 5.139 4.340 0.001 0.000 0.278 7 Q C -0.431 175.607 176.000 0.063 0.000 1.097 7 Q CA -0.953 54.874 55.803 0.039 0.000 0.809 7 Q CB 2.182 30.943 28.738 0.039 0.000 1.391 7 Q HN 1.002 nan 8.270 nan 0.000 0.428 8 G N 0.375 109.225 108.800 0.083 0.000 2.667 8 G HA2 0.567 4.528 3.960 0.001 0.000 0.298 8 G HA3 0.567 4.528 3.960 0.001 0.000 0.298 8 G C -2.369 172.638 174.900 0.179 0.000 1.377 8 G CA -0.795 44.376 45.100 0.119 0.000 0.964 8 G HN 0.604 nan 8.290 nan 0.000 0.493 9 Y N 0.842 121.174 120.300 0.052 0.000 2.492 9 Y HA 0.662 5.212 4.550 0.000 0.000 0.346 9 Y C -1.738 174.202 175.900 0.068 0.000 0.997 9 Y CA -0.881 57.251 58.100 0.053 0.000 1.025 9 Y CB 2.857 41.340 38.460 0.040 0.000 1.263 9 Y HN 0.645 nan 8.280 nan 0.000 0.454 10 D N 3.342 123.389 120.400 -0.589 0.000 2.803 10 D HA 0.526 5.167 4.640 0.001 0.000 0.218 10 D C -2.103 173.868 176.300 -0.549 0.000 1.245 10 D CA -0.235 53.516 54.000 -0.416 0.000 0.821 10 D CB 2.508 43.303 40.800 -0.010 0.000 1.626 10 D HN 0.539 nan 8.370 nan 0.000 0.487 11 V N 3.695 123.385 119.914 -0.374 0.000 2.925 11 V HA 0.633 4.753 4.120 0.001 0.000 0.311 11 V C -1.633 174.320 176.094 -0.236 0.000 1.104 11 V CA -0.274 61.904 62.300 -0.203 0.000 0.954 11 V CB 2.137 33.899 31.823 -0.101 0.000 1.022 11 V HN 0.717 nan 8.190 nan 0.000 0.427 12 H N 3.090 122.164 119.070 0.007 0.000 2.930 12 H HA 0.357 4.913 4.556 0.000 0.000 0.371 12 H C -0.930 174.414 175.328 0.028 0.000 1.169 12 H CA -0.526 55.535 56.048 0.021 0.000 1.157 12 H CB 2.307 32.090 29.762 0.035 0.000 1.789 12 H HN 0.747 nan 8.280 nan 0.000 0.547 13 Q N 1.552 121.428 119.800 0.128 0.000 2.364 13 Q HA 0.200 4.540 4.340 0.001 0.000 0.267 13 Q C -0.987 175.077 176.000 0.106 0.000 0.999 13 Q CA -0.388 55.466 55.803 0.084 0.000 0.886 13 Q CB 0.560 29.324 28.738 0.042 0.000 1.243 13 Q HN 0.308 nan 8.270 nan 0.000 0.415 14 L N 5.593 126.876 121.223 0.101 0.000 2.294 14 L HA 0.611 4.952 4.340 0.001 0.000 0.283 14 L C -1.602 175.323 176.870 0.091 0.000 1.015 14 L CA -0.370 54.535 54.840 0.108 0.000 0.831 14 L CB 1.524 43.662 42.059 0.132 0.000 1.217 14 L HN 0.499 nan 8.230 nan 0.000 0.420 15 V N 7.058 127.014 119.914 0.071 0.000 2.925 15 V HA 0.702 4.822 4.120 0.001 0.000 0.311 15 V C -2.405 173.703 176.094 0.022 0.000 1.104 15 V CA -2.095 60.230 62.300 0.042 0.000 0.954 15 V CB 2.855 34.698 31.823 0.033 0.000 1.022 15 V HN 0.646 nan 8.190 nan 0.000 0.427 16 P HA 0.368 nan 4.420 nan 0.000 0.267 16 P C 0.602 177.895 177.300 -0.013 0.000 1.200 16 P CA 1.528 64.611 63.100 -0.027 0.000 0.772 16 P CB 0.823 32.498 31.700 -0.040 0.000 0.855 17 G N 0.543 109.333 108.800 -0.017 0.000 2.184 17 G HA2 -0.145 3.815 3.960 0.001 0.000 0.206 17 G HA3 -0.145 3.815 3.960 0.001 0.000 0.206 17 G C 0.079 174.977 174.900 -0.004 0.000 0.995 17 G CA -0.479 44.614 45.100 -0.010 0.000 0.651 17 G HN 0.530 nan 8.290 nan 0.000 0.511 18 R N 0.357 120.857 120.500 0.000 0.000 2.795 18 R HA 0.582 4.923 4.340 0.001 0.000 0.275 18 R C -2.682 173.621 176.300 0.005 0.000 0.981 18 R CA -1.712 54.390 56.100 0.002 0.000 0.917 18 R CB 2.050 32.353 30.300 0.006 0.000 1.202 18 R HN 0.152 nan 8.270 nan 0.000 0.469 19 P HA 0.168 nan 4.420 nan 0.000 0.274 19 P C -0.630 176.670 177.300 -0.001 0.000 1.246 19 P CA -0.605 62.494 63.100 -0.002 0.000 0.795 19 P CB 0.823 32.514 31.700 -0.016 0.000 1.006 20 L N 2.607 123.832 121.223 0.004 0.000 2.277 20 L HA 0.421 4.761 4.340 0.001 0.000 0.284 20 L C -0.577 176.258 176.870 -0.059 0.000 1.028 20 L CA -0.243 54.590 54.840 -0.011 0.000 0.835 20 L CB -0.311 41.761 42.059 0.021 0.000 1.215 20 L HN 0.194 nan 8.230 nan 0.000 0.425 21 I N 6.628 127.155 120.570 -0.072 0.000 2.382 21 I HA 0.402 4.573 4.170 0.001 0.000 0.285 21 I C -0.752 175.304 176.117 -0.103 0.000 1.007 21 I CA -0.399 60.846 61.300 -0.092 0.000 1.142 21 I CB 1.140 39.085 38.000 -0.091 0.000 1.289 21 I HN 0.357 nan 8.210 nan 0.000 0.453 22 I N 4.909 125.416 120.570 -0.104 0.000 2.436 22 I HA 0.354 4.524 4.170 0.001 0.000 0.289 22 I C 1.031 177.098 176.117 -0.084 0.000 1.010 22 I CA -0.596 60.648 61.300 -0.093 0.000 1.098 22 I CB 1.102 39.054 38.000 -0.080 0.000 1.266 22 I HN 0.849 nan 8.210 nan 0.000 0.434 23 G N 4.532 113.281 108.800 -0.085 0.000 2.323 23 G HA2 -0.101 3.860 3.960 0.001 0.000 0.292 23 G HA3 -0.101 3.860 3.960 0.001 0.000 0.292 23 G C 1.043 175.902 174.900 -0.069 0.000 1.040 23 G CA 0.849 45.906 45.100 -0.072 0.000 0.942 23 G HN 1.727 nan 8.290 nan 0.000 0.506 24 G N -3.191 105.558 108.800 -0.086 0.000 2.155 24 G HA2 -0.022 3.939 3.960 0.001 0.000 0.257 24 G HA3 -0.022 3.939 3.960 0.001 0.000 0.257 24 G C 0.322 175.184 174.900 -0.064 0.000 0.983 24 G CA 0.672 45.727 45.100 -0.075 0.000 0.676 24 G HN 1.728 nan 8.290 nan 0.000 0.528 25 V N 1.286 121.156 119.914 -0.073 0.000 2.384 25 V HA 0.522 4.642 4.120 0.001 0.000 0.287 25 V C 0.642 176.669 176.094 -0.112 0.000 1.020 25 V CA -0.310 61.943 62.300 -0.079 0.000 0.850 25 V CB 1.670 33.450 31.823 -0.071 0.000 0.987 25 V HN 0.273 nan 8.190 nan 0.000 0.436 26 T N 6.848 121.344 114.554 -0.095 0.000 2.814 26 T HA 0.537 4.887 4.350 0.001 0.000 0.297 26 T C -0.107 174.504 174.700 -0.147 0.000 0.956 26 T CA 0.327 62.369 62.100 -0.096 0.000 1.123 26 T CB 0.153 68.986 68.868 -0.058 0.000 0.902 26 T HN 0.399 nan 8.240 nan 0.000 0.528 27 I N 6.005 126.476 120.570 -0.164 0.000 2.436 27 I HA 0.302 4.472 4.170 0.001 0.000 0.289 27 I C -2.013 174.067 176.117 -0.062 0.000 1.010 27 I CA -2.794 58.364 61.300 -0.237 0.000 1.098 27 I CB 2.111 39.891 38.000 -0.366 0.000 1.266 27 I HN 0.371 nan 8.210 nan 0.000 0.434 28 P HA 0.044 nan 4.420 nan 0.000 0.261 28 P C -1.376 176.030 177.300 0.178 0.000 1.203 28 P CA 0.496 63.636 63.100 0.067 0.000 0.767 28 P CB 0.285 32.027 31.700 0.069 0.000 0.785 29 Y N 1.618 121.906 120.300 -0.019 0.000 2.604 29 Y HA 0.121 4.671 4.550 0.000 0.000 0.331 29 Y C 0.749 176.645 175.900 -0.007 0.000 1.158 29 Y CA -0.879 57.215 58.100 -0.010 0.000 1.056 29 Y CB 1.378 39.830 38.460 -0.013 0.000 1.330 29 Y HN 0.143 nan 8.280 nan 0.000 0.457 30 E N 1.534 121.344 120.200 -0.651 0.000 2.418 30 E HA 0.070 4.420 4.350 0.001 0.000 0.197 30 E C -0.252 176.157 176.600 -0.319 0.000 1.026 30 E CA 0.907 57.039 56.400 -0.446 0.000 0.862 30 E CB 0.099 29.511 29.700 -0.479 0.000 0.799 30 E HN 0.366 nan 8.360 nan 0.000 0.518 31 R N -1.127 119.195 120.500 -0.297 0.000 2.888 31 R HA 0.760 5.100 4.340 0.001 0.000 0.266 31 R C 0.027 176.416 176.300 0.147 0.000 1.020 31 R CA -0.590 55.512 56.100 0.003 0.000 0.963 31 R CB 2.130 32.485 30.300 0.092 0.000 1.197 31 R HN 0.076 nan 8.270 nan 0.000 0.481 32 G N 0.543 109.399 108.800 0.094 0.000 2.727 32 G HA2 0.544 4.504 3.960 0.001 0.000 0.289 32 G HA3 0.544 4.504 3.960 0.001 0.000 0.289 32 G C -1.453 173.481 174.900 0.057 0.000 1.418 32 G CA -0.876 44.268 45.100 0.073 0.000 0.818 32 G HN 0.256 nan 8.290 nan 0.000 0.486 33 L N 0.640 121.879 121.223 0.026 0.000 2.275 33 L HA 0.660 5.000 4.340 0.001 0.000 0.288 33 L C 1.061 177.936 176.870 0.007 0.000 1.046 33 L CA -0.714 54.141 54.840 0.026 0.000 0.805 33 L CB 0.968 43.018 42.059 -0.014 0.000 1.193 33 L HN 0.679 nan 8.230 nan 0.000 0.426 39 A N 0.663 123.394 122.820 -0.148 0.000 2.869 39 A HA -0.154 4.167 4.320 0.001 0.000 0.280 39 A C 0.133 177.482 177.584 -0.392 0.000 1.458 39 A CA 0.838 52.614 52.037 -0.436 0.000 0.776 39 A CB -2.173 16.452 19.000 -0.625 0.000 1.028 39 A HN 0.452 nan 8.150 nan 0.000 0.547 40 D N 0.629 120.828 120.400 -0.335 0.000 2.416 40 D HA 0.316 4.956 4.640 0.001 0.000 0.240 40 D C 1.681 177.819 176.300 -0.269 0.000 1.250 40 D CA 0.617 54.435 54.000 -0.303 0.000 0.967 40 D CB 0.477 41.087 40.800 -0.317 0.000 1.059 40 D HN 0.870 nan 8.370 nan 0.000 0.512 41 V N 2.962 122.843 119.914 -0.055 0.000 2.324 41 V HA -0.250 3.870 4.120 0.001 0.000 0.250 41 V C 2.401 178.499 176.094 0.007 0.000 1.060 41 V CA 1.046 63.398 62.300 0.087 0.000 1.042 41 V CB -0.892 30.987 31.823 0.093 0.000 0.650 41 V HN 0.509 nan 8.190 nan 0.000 0.450 42 L N -0.619 120.575 121.223 -0.049 0.000 2.017 42 L HA -0.116 4.224 4.340 0.001 0.000 0.208 42 L C 2.649 179.488 176.870 -0.051 0.000 1.073 42 L CA 2.206 57.019 54.840 -0.045 0.000 0.745 42 L CB -0.226 41.802 42.059 -0.053 0.000 0.894 42 L HN 0.353 nan 8.230 nan 0.000 0.432 43 L N -1.508 119.647 121.223 -0.114 0.000 2.093 43 L HA -0.236 4.105 4.340 0.001 0.000 0.208 43 L C 2.392 179.235 176.870 -0.046 0.000 1.085 43 L CA 1.133 55.903 54.840 -0.116 0.000 0.755 43 L CB -0.852 41.098 42.059 -0.181 0.000 0.904 43 L HN 0.380 nan 8.230 nan 0.000 0.435 44 H N -0.231 118.854 119.070 0.025 0.000 2.321 44 H HA -0.136 4.420 4.556 0.000 0.000 0.300 44 H C 2.394 177.755 175.328 0.054 0.000 1.087 44 H CA 1.025 57.112 56.048 0.065 0.000 1.319 44 H CB 0.038 29.861 29.762 0.102 0.000 1.379 44 H HN 0.376 nan 8.280 nan 0.000 0.501 45 A N 0.955 123.866 122.820 0.151 0.000 1.908 45 A HA -0.166 4.154 4.320 0.001 0.000 0.218 45 A C 2.369 179.988 177.584 0.059 0.000 1.181 45 A CA 1.548 53.639 52.037 0.090 0.000 0.627 45 A CB -0.707 18.318 19.000 0.043 0.000 0.818 45 A HN 0.340 nan 8.150 nan 0.000 0.445 46 I N -0.534 120.051 120.570 0.026 0.000 2.226 46 I HA -0.222 3.948 4.170 0.001 0.000 0.245 46 I C 2.602 178.694 176.117 -0.042 0.000 1.100 46 I CA 1.710 63.004 61.300 -0.011 0.000 1.374 46 I CB -0.655 37.328 38.000 -0.028 0.000 1.057 46 I HN 0.266 nan 8.210 nan 0.000 0.413 47 T N -0.092 114.448 114.554 -0.024 0.000 2.684 47 T HA -0.226 4.124 4.350 0.001 0.000 0.267 47 T C 1.639 176.276 174.700 -0.105 0.000 1.036 47 T CA 1.691 63.733 62.100 -0.097 0.000 1.148 47 T CB -0.316 68.593 68.868 0.069 0.000 0.863 47 T HN 0.296 nan 8.240 nan 0.000 0.436 48 D N 0.869 121.313 120.400 0.074 0.000 2.117 48 D HA -0.007 4.634 4.640 0.001 0.000 0.197 48 D C 2.343 178.690 176.300 0.079 0.000 0.987 48 D CA 1.175 55.260 54.000 0.142 0.000 0.829 48 D CB -0.370 40.523 40.800 0.156 0.000 0.961 48 D HN 0.374 nan 8.370 nan 0.000 0.460 49 A N 0.406 123.243 122.820 0.029 0.000 1.908 49 A HA -0.142 4.178 4.320 0.001 0.000 0.218 49 A C 2.457 180.017 177.584 -0.040 0.000 1.181 49 A CA 0.979 53.020 52.037 0.006 0.000 0.627 49 A CB -0.715 18.286 19.000 0.002 0.000 0.818 49 A HN 0.260 nan 8.150 nan 0.000 0.445 50 L N -2.103 119.053 121.223 -0.112 0.000 2.027 50 L HA -0.129 4.211 4.340 0.001 0.000 0.206 50 L C 2.447 179.217 176.870 -0.167 0.000 1.074 50 L CA 1.106 55.836 54.840 -0.184 0.000 0.745 50 L CB -0.560 41.330 42.059 -0.282 0.000 0.898 50 L HN 0.332 nan 8.230 nan 0.000 0.433 51 F N 0.408 120.295 119.950 -0.104 0.000 2.171 51 F HA -0.117 4.410 4.527 0.001 0.000 0.300 51 F C 2.455 178.188 175.800 -0.111 0.000 1.090 51 F CA 1.115 59.029 58.000 -0.142 0.000 1.293 51 F CB -1.495 37.403 39.000 -0.169 0.000 1.013 51 F HN 0.015 nan 8.300 nan 0.000 0.486 52 G N -0.463 108.398 108.800 0.102 0.000 2.433 52 G HA2 -0.196 3.765 3.960 0.001 0.000 0.216 52 G HA3 -0.196 3.765 3.960 0.001 0.000 0.216 52 G C 1.954 176.832 174.900 -0.037 0.000 1.186 52 G CA 1.009 46.130 45.100 0.035 0.000 0.779 52 G HN 0.453 nan 8.290 nan 0.000 0.543 53 A N 1.040 123.812 122.820 -0.081 0.000 1.940 53 A HA 0.212 4.532 4.320 0.001 0.000 0.219 53 A C 2.699 180.072 177.584 -0.351 0.000 1.176 53 A CA 2.379 54.322 52.037 -0.156 0.000 0.631 53 A CB -0.648 18.267 19.000 -0.142 0.000 0.814 53 A HN 0.890 nan 8.150 nan 0.000 0.446 54 A N -1.809 120.774 122.820 -0.395 0.000 2.169 54 A HA 0.452 4.772 4.320 0.001 0.000 0.212 54 A C 1.522 178.947 177.584 -0.265 0.000 1.153 54 A CA 1.197 52.837 52.037 -0.661 0.000 0.756 54 A CB -0.834 17.955 19.000 -0.351 0.000 0.813 54 A HN 2.104 nan 8.150 nan 0.000 0.471 55 A N -1.612 121.144 122.820 -0.106 0.000 2.846 55 A HA -0.148 4.172 4.320 0.001 0.000 0.287 55 A C 0.615 178.221 177.584 0.038 0.000 1.469 55 A CA 1.114 53.146 52.037 -0.009 0.000 0.757 55 A CB -2.268 16.739 19.000 0.012 0.000 1.033 55 A HN 0.642 nan 8.150 nan 0.000 0.516 56 L N -1.286 119.975 121.223 0.065 0.000 2.769 56 L HA 0.494 4.834 4.340 0.001 0.000 0.240 56 L C 1.606 178.506 176.870 0.051 0.000 1.163 56 L CA 0.572 55.470 54.840 0.098 0.000 0.962 56 L CB -0.042 42.123 42.059 0.178 0.000 1.258 56 L HN 1.503 nan 8.230 nan 0.000 0.513 57 G N 1.348 110.155 108.800 0.012 0.000 2.662 57 G HA2 -0.239 3.722 3.960 0.001 0.000 0.236 57 G HA3 -0.239 3.722 3.960 0.001 0.000 0.236 57 G C -1.016 173.874 174.900 -0.015 0.000 1.212 57 G CA 0.026 45.109 45.100 -0.029 0.000 0.968 57 G HN 0.429 nan 8.290 nan 0.000 0.576 58 D N -1.672 118.683 120.400 -0.075 0.000 2.677 58 D HA 0.595 5.236 4.640 0.001 0.000 0.298 58 D C 0.962 177.240 176.300 -0.038 0.000 1.250 58 D CA -0.048 53.966 54.000 0.022 0.000 0.888 58 D CB 0.594 41.426 40.800 0.054 0.000 1.397 58 D HN 1.034 nan 8.370 nan 0.000 0.461 59 I N 0.622 121.299 120.570 0.178 0.000 2.248 59 I HA -0.026 4.144 4.170 0.001 0.000 0.248 59 I C 2.004 178.165 176.117 0.073 0.000 1.107 59 I CA 2.406 63.839 61.300 0.222 0.000 1.373 59 I CB -0.476 37.701 38.000 0.294 0.000 1.055 59 I HN 0.621 nan 8.210 nan 0.000 0.418 60 G N -0.283 108.534 108.800 0.028 0.000 2.418 60 G HA2 -0.291 3.669 3.960 0.001 0.000 0.217 60 G HA3 -0.291 3.669 3.960 0.001 0.000 0.217 60 G C 1.802 176.663 174.900 -0.064 0.000 1.158 60 G CA 0.798 45.896 45.100 -0.003 0.000 0.771 60 G HN 0.279 nan 8.290 nan 0.000 0.545 61 R N -0.513 119.913 120.500 -0.123 0.000 2.081 61 R HA 0.001 4.341 4.340 0.001 0.000 0.235 61 R C 2.403 178.478 176.300 -0.375 0.000 1.131 61 R CA 1.395 57.357 56.100 -0.230 0.000 0.960 61 R CB -0.381 29.759 30.300 -0.267 0.000 0.856 61 R HN 0.524 nan 8.270 nan 0.000 0.436 62 H N -2.171 116.570 119.070 -0.549 0.000 2.431 62 H HA 0.097 4.653 4.556 0.001 0.000 0.295 62 H C -0.003 174.928 175.328 -0.661 0.000 1.038 62 H CA 0.754 56.310 56.048 -0.820 0.000 1.360 62 H CB 0.380 29.256 29.762 -1.477 0.000 1.433 62 H HN 0.002 nan 8.280 nan 0.000 0.536 74 D N 1.440 121.806 120.400 -0.056 0.000 2.433 74 D HA 0.435 5.076 4.640 0.001 0.000 0.255 74 D C 1.108 177.359 176.300 -0.082 0.000 1.226 74 D CA 0.337 54.302 54.000 -0.059 0.000 1.015 74 D CB 0.455 41.218 40.800 -0.061 0.000 1.091 74 D HN 0.160 nan 8.370 nan 0.000 0.527 75 S N -0.883 114.756 115.700 -0.101 0.000 2.423 75 S HA -0.102 4.368 4.470 0.001 0.000 0.231 75 S C 1.776 176.300 174.600 -0.126 0.000 1.014 75 S CA 0.634 58.753 58.200 -0.136 0.000 0.965 75 S CB -0.243 62.779 63.200 -0.296 0.000 0.785 75 S HN 0.404 nan 8.310 nan 0.000 0.495 76 R N 1.212 121.645 120.500 -0.111 0.000 2.092 76 R HA 0.058 4.398 4.340 0.001 0.000 0.231 76 R C 2.593 178.837 176.300 -0.094 0.000 1.119 76 R CA 1.154 57.198 56.100 -0.092 0.000 0.970 76 R CB -0.454 29.802 30.300 -0.075 0.000 0.864 76 R HN 0.395 nan 8.270 nan 0.000 0.440 77 A N 1.498 124.255 122.820 -0.105 0.000 1.902 77 A HA -0.111 4.209 4.320 0.001 0.000 0.217 77 A C 2.186 179.656 177.584 -0.191 0.000 1.181 77 A CA 1.103 53.069 52.037 -0.119 0.000 0.623 77 A CB -0.506 18.427 19.000 -0.112 0.000 0.818 77 A HN 0.153 nan 8.150 nan 0.000 0.443 78 L N -1.159 119.902 121.223 -0.270 0.000 2.083 78 L HA -0.155 4.186 4.340 0.001 0.000 0.209 78 L C 2.570 179.320 176.870 -0.200 0.000 1.083 78 L CA 1.109 55.651 54.840 -0.496 0.000 0.752 78 L CB -0.633 41.160 42.059 -0.442 0.000 0.899 78 L HN 0.442 nan 8.230 nan 0.000 0.433 79 L N 0.118 121.280 121.223 -0.101 0.000 2.017 79 L HA -0.182 4.159 4.340 0.001 0.000 0.208 79 L C 2.783 179.619 176.870 -0.056 0.000 1.073 79 L CA 1.676 56.477 54.840 -0.064 0.000 0.745 79 L CB -0.490 41.527 42.059 -0.070 0.000 0.894 79 L HN 0.079 nan 8.230 nan 0.000 0.432 80 R N -0.685 119.781 120.500 -0.056 0.000 2.091 80 R HA -0.211 4.130 4.340 0.001 0.000 0.238 80 R C 2.219 178.526 176.300 0.012 0.000 1.136 80 R CA 1.514 57.597 56.100 -0.029 0.000 0.959 80 R CB -0.386 29.895 30.300 -0.032 0.000 0.856 80 R HN 0.366 nan 8.270 nan 0.000 0.437 81 E N 0.743 120.958 120.200 0.024 0.000 2.072 81 E HA -0.171 4.179 4.350 0.001 0.000 0.191 81 E C 1.951 178.720 176.600 0.281 0.000 0.985 81 E CA 1.205 57.697 56.400 0.153 0.000 0.801 81 E CB -0.528 29.265 29.700 0.156 0.000 0.750 81 E HN 0.319 nan 8.360 nan 0.000 0.452 82 C N 0.377 119.845 119.300 0.280 0.000 2.393 82 C HA -0.149 4.312 4.460 0.001 0.000 0.276 82 C C 2.776 177.723 174.990 -0.072 0.000 1.215 82 C CA 1.989 61.018 59.018 0.019 0.000 1.743 82 C CB -1.421 26.095 27.740 -0.373 0.000 2.044 82 C HN 0.538 nan 8.230 nan 0.000 0.464 83 A N -0.573 122.217 122.820 -0.051 0.000 1.933 83 A HA -0.120 4.200 4.320 0.001 0.000 0.218 83 A C 2.464 180.069 177.584 0.036 0.000 1.175 83 A CA 2.293 54.313 52.037 -0.028 0.000 0.628 83 A CB -1.240 17.745 19.000 -0.025 0.000 0.814 83 A HN 0.739 nan 8.150 nan 0.000 0.444 84 S N -0.603 115.137 115.700 0.067 0.000 2.368 84 S HA -0.176 4.295 4.470 0.001 0.000 0.225 84 S C 2.177 176.849 174.600 0.120 0.000 1.030 84 S CA 1.445 59.697 58.200 0.087 0.000 0.999 84 S CB -0.314 62.942 63.200 0.093 0.000 0.844 84 S HN 0.623 nan 8.310 nan 0.000 0.459 85 R N 0.068 120.668 120.500 0.167 0.000 2.096 85 R HA -0.005 4.336 4.340 0.001 0.000 0.235 85 R C 2.273 178.695 176.300 0.202 0.000 1.127 85 R CA 1.468 57.696 56.100 0.213 0.000 0.968 85 R CB -0.551 29.942 30.300 0.321 0.000 0.861 85 R HN 0.317 nan 8.270 nan 0.000 0.440 86 V N 0.967 120.976 119.914 0.157 0.000 2.343 86 V HA -0.247 3.874 4.120 0.001 0.000 0.247 86 V C 2.422 178.646 176.094 0.216 0.000 1.051 86 V CA 1.972 64.374 62.300 0.169 0.000 1.036 86 V CB -0.692 31.159 31.823 0.047 0.000 0.654 86 V HN 0.415 nan 8.190 nan 0.000 0.451 87 A N 0.712 123.614 122.820 0.137 0.000 1.883 87 A HA -0.293 4.027 4.320 0.001 0.000 0.217 87 A C 2.263 179.900 177.584 0.088 0.000 1.186 87 A CA 2.083 54.183 52.037 0.104 0.000 0.624 87 A CB -0.569 18.472 19.000 0.067 0.000 0.822 87 A HN 0.743 nan 8.150 nan 0.000 0.444 88 Q N -0.867 118.991 119.800 0.097 0.000 2.230 88 Q HA 0.076 4.416 4.340 0.001 0.000 0.202 88 Q C 1.867 177.912 176.000 0.075 0.000 0.963 88 Q CA 1.271 57.119 55.803 0.074 0.000 0.866 88 Q CB -0.472 28.315 28.738 0.081 0.000 0.931 88 Q HN 0.508 nan 8.270 nan 0.000 0.452 89 A N 1.215 124.121 122.820 0.143 0.000 2.172 89 A HA 0.235 4.555 4.320 0.001 0.000 0.216 89 A C 1.641 179.214 177.584 -0.019 0.000 1.154 89 A CA 1.057 53.197 52.037 0.173 0.000 0.701 89 A CB -0.538 18.692 19.000 0.385 0.000 0.789 89 A HN 0.765 nan 8.150 nan 0.000 0.465 90 G N -2.874 105.877 108.800 -0.081 0.000 2.138 90 G HA2 -0.151 3.809 3.960 0.001 0.000 0.193 90 G HA3 -0.151 3.809 3.960 0.001 0.000 0.193 90 G C -0.216 174.417 174.900 -0.446 0.000 0.998 90 G CA -0.124 44.800 45.100 -0.293 0.000 0.668 90 G HN 0.304 nan 8.290 nan 0.000 0.516 91 F N 0.866 120.815 119.950 -0.002 0.000 2.508 91 F HA 0.793 5.320 4.527 0.001 0.000 0.325 91 F C 0.481 176.273 175.800 -0.014 0.000 1.090 91 F CA -0.420 57.572 58.000 -0.013 0.000 0.945 91 F CB 2.273 41.275 39.000 0.002 0.000 1.156 91 F HN 0.322 nan 8.300 nan 0.000 0.463 92 A N 3.772 126.690 122.820 0.163 0.000 2.330 92 A HA 0.772 5.092 4.320 0.001 0.000 0.327 92 A C -0.595 177.047 177.584 0.097 0.000 1.155 92 A CA -0.694 51.399 52.037 0.093 0.000 0.803 92 A CB 0.457 19.480 19.000 0.039 0.000 1.208 92 A HN 0.725 nan 8.150 nan 0.000 0.477 93 I N 2.922 123.533 120.570 0.068 0.000 2.471 93 I HA 0.187 4.358 4.170 0.001 0.000 0.286 93 I C 1.191 177.344 176.117 0.061 0.000 1.079 93 I CA -0.486 60.846 61.300 0.054 0.000 1.398 93 I CB 0.732 38.745 38.000 0.022 0.000 1.403 93 I HN 0.732 nan 8.210 nan 0.000 0.530 94 R N 4.289 124.839 120.500 0.084 0.000 2.123 94 R HA 0.191 4.531 4.340 0.001 0.000 0.209 94 R C 0.244 176.582 176.300 0.063 0.000 1.078 94 R CA 0.633 56.791 56.100 0.097 0.000 1.028 94 R CB -0.177 30.228 30.300 0.175 0.000 0.939 94 R HN 0.872 nan 8.270 nan 0.000 0.463 95 N N -1.013 117.716 118.700 0.049 0.000 2.859 95 N HA 0.102 4.842 4.740 0.001 0.000 0.250 95 N C -1.592 173.927 175.510 0.015 0.000 1.341 95 N CA -0.451 52.615 53.050 0.027 0.000 0.881 95 N CB 1.890 40.391 38.487 0.022 0.000 1.516 95 N HN -0.236 nan 8.380 nan 0.000 0.503 96 V N 0.662 120.578 119.914 0.005 0.000 2.638 96 V HA 0.459 4.580 4.120 0.001 0.000 0.306 96 V C -1.027 175.066 176.094 -0.002 0.000 1.052 96 V CA -0.449 61.849 62.300 -0.002 0.000 0.885 96 V CB 1.634 33.450 31.823 -0.011 0.000 0.999 96 V HN 0.885 nan 8.190 nan 0.000 0.424 97 D N 2.308 122.708 120.400 -0.001 0.000 2.527 97 D HA 0.847 5.487 4.640 0.001 0.000 0.233 97 D C -0.720 175.581 176.300 0.002 0.000 1.063 97 D CA -0.037 53.963 54.000 -0.000 0.000 0.880 97 D CB 2.528 43.328 40.800 0.000 0.000 1.457 97 D HN 0.755 nan 8.370 nan 0.000 0.475 98 S N 0.151 115.851 115.700 0.001 0.000 2.588 98 S HA 0.783 5.253 4.470 0.001 0.000 0.269 98 S C -1.295 173.306 174.600 0.002 0.000 1.157 98 S CA -0.816 57.386 58.200 0.003 0.000 0.824 98 S CB 1.717 64.915 63.200 -0.003 0.000 1.126 98 S HN 0.317 nan 8.310 nan 0.000 0.464 99 T N 1.446 116.002 114.554 0.004 0.000 2.921 99 T HA 0.564 4.914 4.350 0.001 0.000 0.297 99 T C -0.834 173.863 174.700 -0.005 0.000 1.013 99 T CA -0.458 61.642 62.100 0.001 0.000 0.990 99 T CB 0.820 69.692 68.868 0.006 0.000 1.023 99 T HN 0.639 nan 8.240 nan 0.000 0.447 100 I N 3.328 123.892 120.570 -0.011 0.000 2.336 100 I HA 0.472 4.642 4.170 0.001 0.000 0.292 100 I C -0.346 175.761 176.117 -0.017 0.000 0.991 100 I CA -0.785 60.505 61.300 -0.017 0.000 1.227 100 I CB 1.240 39.228 38.000 -0.021 0.000 1.366 100 I HN 0.474 nan 8.210 nan 0.000 0.466 101 I N 6.187 126.747 120.570 -0.017 0.000 2.312 101 I HA 0.667 4.837 4.170 0.001 0.000 0.290 101 I C 0.032 176.135 176.117 -0.023 0.000 1.008 101 I CA -0.230 61.058 61.300 -0.020 0.000 1.226 101 I CB 1.246 39.234 38.000 -0.020 0.000 1.371 101 I HN 0.657 nan 8.210 nan 0.000 0.468 102 A N 4.639 127.440 122.820 -0.032 0.000 2.465 102 A HA 0.409 4.729 4.320 0.001 0.000 0.292 102 A C 0.100 177.655 177.584 -0.049 0.000 1.041 102 A CA -0.504 51.508 52.037 -0.042 0.000 0.718 102 A CB 1.843 20.803 19.000 -0.065 0.000 1.266 102 A HN 0.613 nan 8.150 nan 0.000 0.403 103 Q N 1.338 121.116 119.800 -0.036 0.000 2.119 103 Q HA 0.287 4.628 4.340 0.001 0.000 0.201 103 Q C 0.514 176.487 176.000 -0.045 0.000 0.972 103 Q CA 2.275 58.062 55.803 -0.026 0.000 0.847 103 Q CB 0.077 28.816 28.738 0.001 0.000 0.903 103 Q HN 1.513 nan 8.270 nan 0.000 0.433 104 A N -0.455 122.304 122.820 -0.101 0.000 2.604 104 A HA 0.648 4.969 4.320 0.001 0.000 0.295 104 A C -2.747 174.506 177.584 -0.552 0.000 1.067 104 A CA -1.246 50.663 52.037 -0.213 0.000 0.683 104 A CB 1.031 19.992 19.000 -0.065 0.000 1.281 104 A HN 0.118 nan 8.150 nan 0.000 0.407 105 P HA 0.322 nan 4.420 nan 0.000 0.293 105 P C -0.973 176.235 177.300 -0.153 0.000 1.304 105 P CA -0.422 62.453 63.100 -0.375 0.000 0.767 105 P CB 0.457 31.950 31.700 -0.344 0.000 1.247 106 K N 0.686 121.054 120.400 -0.053 0.000 2.451 106 K HA 0.095 4.415 4.320 0.001 0.000 0.280 106 K C 0.989 177.610 176.600 0.035 0.000 1.020 106 K CA 0.229 56.506 56.287 -0.016 0.000 1.008 106 K CB 0.094 32.588 32.500 -0.010 0.000 0.917 106 K HN 0.436 nan 8.250 nan 0.000 0.478 107 L N 1.710 122.949 121.223 0.027 0.000 2.515 107 L HA 0.028 4.368 4.340 0.001 0.000 0.223 107 L C 2.174 179.077 176.870 0.054 0.000 1.079 107 L CA 0.335 55.232 54.840 0.095 0.000 0.857 107 L CB -0.163 41.915 42.059 0.032 0.000 1.050 107 L HN 0.717 nan 8.230 nan 0.000 0.476 108 A N 1.449 124.259 122.820 -0.016 0.000 1.927 108 A HA -0.163 4.158 4.320 0.001 0.000 0.220 108 A C -0.099 177.423 177.584 -0.105 0.000 1.185 108 A CA 1.860 53.870 52.037 -0.046 0.000 0.639 108 A CB -1.770 17.203 19.000 -0.045 0.000 0.820 108 A HN 0.272 nan 8.150 nan 0.000 0.451 109 P HA -0.110 nan 4.420 nan 0.000 0.221 109 P C 0.305 177.366 177.300 -0.398 0.000 1.145 109 P CA 1.409 64.293 63.100 -0.360 0.000 0.795 109 P CB -0.183 31.185 31.700 -0.554 0.000 0.775 110 H N -3.064 115.991 119.070 -0.025 0.000 2.586 110 H HA 0.187 4.743 4.556 0.000 0.000 0.273 110 H C 1.483 176.795 175.328 -0.026 0.000 0.997 110 H CA -0.313 55.720 56.048 -0.025 0.000 1.177 110 H CB -0.283 29.462 29.762 -0.030 0.000 1.471 110 H HN -0.008 nan 8.280 nan 0.000 0.538 111 I N 1.061 121.655 120.570 0.040 0.000 2.226 111 I HA -0.253 3.917 4.170 0.001 0.000 0.245 111 I C 1.802 177.926 176.117 0.011 0.000 1.100 111 I CA 1.475 62.788 61.300 0.021 0.000 1.374 111 I CB -0.145 37.855 38.000 0.000 0.000 1.057 111 I HN 0.334 nan 8.210 nan 0.000 0.413 112 D N 0.266 120.668 120.400 0.002 0.000 2.144 112 D HA -0.144 4.496 4.640 0.001 0.000 0.199 112 D C 2.222 178.525 176.300 0.006 0.000 0.984 112 D CA 1.469 55.468 54.000 -0.001 0.000 0.834 112 D CB 0.013 40.808 40.800 -0.008 0.000 0.955 112 D HN 0.387 nan 8.370 nan 0.000 0.465 113 A N 1.081 123.912 122.820 0.019 0.000 1.873 113 A HA -0.160 4.161 4.320 0.001 0.000 0.215 113 A C 2.289 179.878 177.584 0.008 0.000 1.186 113 A CA 1.156 53.205 52.037 0.020 0.000 0.616 113 A CB -0.518 18.508 19.000 0.043 0.000 0.823 113 A HN 0.114 nan 8.150 nan 0.000 0.442 114 M N -1.067 118.540 119.600 0.012 0.000 2.080 114 M HA -0.194 4.287 4.480 0.001 0.000 0.260 114 M C 2.419 178.712 176.300 -0.011 0.000 1.068 114 M CA 1.785 57.082 55.300 -0.005 0.000 1.109 114 M CB -0.420 32.177 32.600 -0.004 0.000 1.342 114 M HN 0.341 nan 8.290 nan 0.000 0.405 115 R N 0.209 120.706 120.500 -0.006 0.000 2.091 115 R HA -0.120 4.220 4.340 0.001 0.000 0.238 115 R C 2.397 178.692 176.300 -0.010 0.000 1.136 115 R CA 1.605 57.700 56.100 -0.008 0.000 0.959 115 R CB -0.610 29.686 30.300 -0.006 0.000 0.856 115 R HN 0.413 nan 8.270 nan 0.000 0.437 116 A N 1.560 124.375 122.820 -0.007 0.000 1.902 116 A HA -0.195 4.126 4.320 0.001 0.000 0.217 116 A C 1.740 179.316 177.584 -0.013 0.000 1.181 116 A CA 1.605 53.637 52.037 -0.008 0.000 0.623 116 A CB -0.463 18.533 19.000 -0.006 0.000 0.818 116 A HN 0.263 nan 8.150 nan 0.000 0.443 117 N N 0.183 118.873 118.700 -0.016 0.000 2.120 117 N HA -0.098 4.642 4.740 0.001 0.000 0.188 117 N C 1.594 177.087 175.510 -0.028 0.000 1.024 117 N CA 1.664 54.700 53.050 -0.024 0.000 0.852 117 N CB -0.478 37.991 38.487 -0.030 0.000 1.003 117 N HN 0.585 nan 8.380 nan 0.000 0.424 118 I N 0.759 121.312 120.570 -0.028 0.000 2.286 118 I HA -0.150 4.020 4.170 0.001 0.000 0.245 118 I C 2.272 178.375 176.117 -0.024 0.000 1.104 118 I CA 0.874 62.156 61.300 -0.031 0.000 1.397 118 I CB -0.279 37.703 38.000 -0.030 0.000 1.072 118 I HN 0.041 nan 8.210 nan 0.000 0.417 119 A N 0.840 123.649 122.820 -0.018 0.000 1.902 119 A HA -0.136 4.184 4.320 0.001 0.000 0.217 119 A C 2.552 180.129 177.584 -0.012 0.000 1.181 119 A CA 1.787 53.817 52.037 -0.012 0.000 0.623 119 A CB -0.842 18.153 19.000 -0.008 0.000 0.818 119 A HN 0.412 nan 8.150 nan 0.000 0.443 120 A N 0.236 123.048 122.820 -0.014 0.000 1.865 120 A HA -0.215 4.106 4.320 0.001 0.000 0.217 120 A C 1.778 179.352 177.584 -0.016 0.000 1.191 120 A CA 1.947 53.977 52.037 -0.013 0.000 0.623 120 A CB -0.666 18.325 19.000 -0.014 0.000 0.826 120 A HN 0.453 nan 8.150 nan 0.000 0.444 121 D N -0.176 120.211 120.400 -0.023 0.000 2.178 121 D HA -0.073 4.567 4.640 0.001 0.000 0.201 121 D C 1.637 177.923 176.300 -0.024 0.000 0.980 121 D CA 0.969 54.952 54.000 -0.028 0.000 0.842 121 D CB -0.195 40.581 40.800 -0.039 0.000 0.948 121 D HN 0.464 nan 8.370 nan 0.000 0.472 122 L N -0.046 121.163 121.223 -0.023 0.000 2.607 122 L HA 0.050 4.391 4.340 0.001 0.000 0.228 122 L C 0.101 176.966 176.870 -0.008 0.000 1.123 122 L CA -0.133 54.695 54.840 -0.020 0.000 0.890 122 L CB 0.030 42.075 42.059 -0.024 0.000 1.103 122 L HN -0.101 nan 8.230 nan 0.000 0.468 123 D N 1.313 121.710 120.400 -0.006 0.000 2.697 123 D HA -0.211 4.430 4.640 0.001 0.000 0.238 123 D C -0.577 175.724 176.300 0.002 0.000 1.152 123 D CA 0.713 54.712 54.000 -0.001 0.000 0.666 123 D CB -0.911 39.891 40.800 0.003 0.000 1.037 123 D HN 0.158 nan 8.370 nan 0.000 0.423 124 L N 0.168 121.391 121.223 0.000 0.000 2.342 124 L HA 0.615 4.955 4.340 0.001 0.000 0.271 124 L C -1.705 175.167 176.870 0.003 0.000 1.008 124 L CA -2.132 52.710 54.840 0.004 0.000 0.818 124 L CB 1.677 43.738 42.059 0.003 0.000 1.296 124 L HN -0.085 nan 8.230 nan 0.000 0.427 125 P HA -0.039 nan 4.420 nan 0.000 0.266 125 P C 0.490 177.792 177.300 0.003 0.000 1.195 125 P CA -0.286 62.817 63.100 0.005 0.000 0.768 125 P CB 0.616 32.321 31.700 0.008 0.000 0.838 126 L N 3.390 124.614 121.223 0.001 0.000 2.081 126 L HA -0.198 4.142 4.340 0.001 0.000 0.212 126 L C 1.446 178.316 176.870 -0.000 0.000 1.080 126 L CA 2.077 56.916 54.840 -0.001 0.000 0.754 126 L CB -1.071 40.987 42.059 -0.002 0.000 0.893 126 L HN 0.429 nan 8.230 nan 0.000 0.433 127 D N -1.705 118.696 120.400 0.002 0.000 2.352 127 D HA -0.134 4.506 4.640 0.001 0.000 0.232 127 D C 1.539 177.841 176.300 0.004 0.000 1.055 127 D CA 0.518 54.519 54.000 0.002 0.000 0.891 127 D CB -0.313 40.488 40.800 0.003 0.000 0.897 127 D HN 0.364 nan 8.370 nan 0.000 0.529 128 R N -0.364 120.139 120.500 0.006 0.000 2.472 128 R HA 0.291 4.631 4.340 0.001 0.000 0.279 128 R C -0.572 175.731 176.300 0.004 0.000 0.953 128 R CA -0.154 55.951 56.100 0.009 0.000 1.088 128 R CB 1.429 31.738 30.300 0.015 0.000 1.197 128 R HN 0.020 nan 8.270 nan 0.000 0.536 129 V N 0.945 120.859 119.914 0.000 0.000 2.531 129 V HA 0.317 4.437 4.120 0.001 0.000 0.301 129 V C -0.949 175.143 176.094 -0.004 0.000 1.034 129 V CA -1.064 61.234 62.300 -0.004 0.000 0.865 129 V CB 1.955 33.774 31.823 -0.007 0.000 0.995 129 V HN 0.113 nan 8.190 nan 0.000 0.424 130 N N 2.622 121.319 118.700 -0.005 0.000 2.225 130 N HA 0.769 5.509 4.740 0.001 0.000 0.298 130 N C -1.632 173.874 175.510 -0.006 0.000 1.076 130 N CA -0.348 52.699 53.050 -0.005 0.000 0.792 130 N CB 2.331 40.816 38.487 -0.004 0.000 1.498 130 N HN 0.398 nan 8.380 nan 0.000 0.474 131 V N 2.776 122.686 119.914 -0.006 0.000 2.577 131 V HA 0.485 4.606 4.120 0.001 0.000 0.303 131 V C -0.532 175.559 176.094 -0.006 0.000 1.042 131 V CA -0.758 61.538 62.300 -0.007 0.000 0.872 131 V CB 1.599 33.418 31.823 -0.007 0.000 0.998 131 V HN 0.607 nan 8.190 nan 0.000 0.423 132 K N 2.783 123.179 120.400 -0.006 0.000 2.221 132 K HA 0.928 5.249 4.320 0.001 0.000 0.243 132 K C -0.585 176.011 176.600 -0.008 0.000 0.968 132 K CA -0.714 55.569 56.287 -0.006 0.000 0.846 132 K CB 2.626 35.123 32.500 -0.005 0.000 1.141 132 K HN 0.764 nan 8.250 nan 0.000 0.434 133 A N 2.080 124.894 122.820 -0.009 0.000 2.371 133 A HA 0.626 4.946 4.320 0.001 0.000 0.311 133 A C -1.133 176.443 177.584 -0.014 0.000 1.068 133 A CA -0.807 51.223 52.037 -0.012 0.000 0.744 133 A CB 1.029 20.022 19.000 -0.011 0.000 1.239 133 A HN 0.471 nan 8.150 nan 0.000 0.435 134 K N 0.843 121.233 120.400 -0.016 0.000 2.482 134 K HA 0.658 4.978 4.320 0.001 0.000 0.257 134 K C 0.011 176.597 176.600 -0.023 0.000 0.969 134 K CA -0.395 55.882 56.287 -0.017 0.000 0.842 134 K CB 1.888 34.379 32.500 -0.014 0.000 1.359 134 K HN 0.912 nan 8.250 nan 0.000 0.441 135 T N -2.131 112.409 114.554 -0.023 0.000 2.862 135 T HA 0.283 4.634 4.350 0.001 0.000 0.276 135 T C 0.509 175.192 174.700 -0.029 0.000 0.974 135 T CA -0.390 61.694 62.100 -0.026 0.000 0.966 135 T CB 0.801 69.656 68.868 -0.022 0.000 1.072 135 T HN 0.412 nan 8.240 nan 0.000 0.538 136 N N 0.139 118.818 118.700 -0.035 0.000 2.273 136 N HA 0.130 4.870 4.740 0.001 0.000 0.231 136 N C -0.366 175.121 175.510 -0.038 0.000 1.134 136 N CA -0.132 52.890 53.050 -0.046 0.000 0.856 136 N CB -0.359 38.081 38.487 -0.078 0.000 1.068 136 N HN 0.617 nan 8.380 nan 0.000 0.510 137 E N 1.069 121.253 120.200 -0.025 0.000 2.403 137 E HA -0.273 4.077 4.350 0.001 0.000 0.241 137 E C -0.435 176.156 176.600 -0.016 0.000 1.201 137 E CA 0.472 56.861 56.400 -0.018 0.000 0.721 137 E CB -0.871 28.819 29.700 -0.017 0.000 1.245 137 E HN 0.386 nan 8.360 nan 0.000 0.392 138 K N -2.550 117.841 120.400 -0.016 0.000 3.341 138 K HA -0.208 4.112 4.320 0.001 0.000 0.305 138 K C 0.312 176.903 176.600 -0.016 0.000 1.270 138 K CA 0.985 57.266 56.287 -0.009 0.000 0.897 138 K CB -1.799 30.701 32.500 -0.000 0.000 1.264 138 K HN 0.361 nan 8.250 nan 0.000 0.468 139 L N 0.604 121.807 121.223 -0.034 0.000 2.309 139 L HA 0.530 4.871 4.340 0.001 0.000 0.282 139 L C 1.355 178.177 176.870 -0.080 0.000 1.036 139 L CA 0.462 55.276 54.840 -0.043 0.000 0.806 139 L CB 1.633 43.666 42.059 -0.044 0.000 1.220 139 L HN 0.406 nan 8.230 nan 0.000 0.429 140 G N 1.840 110.605 108.800 -0.060 0.000 2.749 140 G HA2 -0.377 3.583 3.960 0.001 0.000 0.242 140 G HA3 -0.377 3.583 3.960 0.001 0.000 0.242 140 G C 0.185 175.049 174.900 -0.060 0.000 1.364 140 G CA 0.629 45.679 45.100 -0.083 0.000 0.888 140 G HN 0.883 nan 8.290 nan 0.000 0.566 141 Y N -1.338 118.979 120.300 0.028 0.000 2.256 141 Y HA 0.126 4.677 4.550 0.001 0.000 0.288 141 Y C 2.745 178.665 175.900 0.033 0.000 1.155 141 Y CA 1.737 59.856 58.100 0.031 0.000 1.203 141 Y CB -0.637 37.842 38.460 0.032 0.000 0.980 141 Y HN 0.388 nan 8.280 nan 0.000 0.530 142 L N 0.696 121.726 121.223 -0.323 0.000 2.017 142 L HA -0.089 4.251 4.340 0.001 0.000 0.208 142 L C 2.790 179.627 176.870 -0.055 0.000 1.073 142 L CA 1.412 56.165 54.840 -0.144 0.000 0.745 142 L CB -1.103 40.804 42.059 -0.253 0.000 0.894 142 L HN 0.511 nan 8.230 nan 0.000 0.432 143 G N -0.550 108.203 108.800 -0.078 0.000 2.509 143 G HA2 -0.171 3.789 3.960 0.001 0.000 0.218 143 G HA3 -0.171 3.789 3.960 0.001 0.000 0.218 143 G C 1.620 176.525 174.900 0.009 0.000 1.124 143 G CA 0.092 45.173 45.100 -0.031 0.000 0.776 143 G HN 0.312 nan 8.290 nan 0.000 0.547 144 R N -0.301 120.218 120.500 0.032 0.000 2.334 144 R HA 0.237 4.577 4.340 0.001 0.000 0.216 144 R C 1.514 177.863 176.300 0.081 0.000 0.905 144 R CA 0.364 56.499 56.100 0.058 0.000 1.064 144 R CB 0.318 30.661 30.300 0.071 0.000 1.046 144 R HN 0.272 nan 8.270 nan 0.000 0.508 145 G N 1.901 110.751 108.800 0.085 0.000 2.221 145 G HA2 -0.300 3.660 3.960 0.001 0.000 0.265 145 G HA3 -0.300 3.660 3.960 0.001 0.000 0.265 145 G C 0.328 175.307 174.900 0.132 0.000 1.041 145 G CA 0.446 45.612 45.100 0.110 0.000 0.807 145 G HN 0.454 nan 8.290 nan 0.000 0.502 146 E N -0.822 119.468 120.200 0.150 0.000 2.452 146 E HA 0.396 4.746 4.350 0.001 0.000 0.197 146 E C 1.429 178.127 176.600 0.163 0.000 1.022 146 E CA 0.548 57.037 56.400 0.149 0.000 0.890 146 E CB 0.585 30.380 29.700 0.158 0.000 0.918 146 E HN 0.722 nan 8.360 nan 0.000 0.496 147 G N 0.301 109.230 108.800 0.215 0.000 2.660 147 G HA2 0.628 4.588 3.960 0.001 0.000 0.290 147 G HA3 0.628 4.588 3.960 0.001 0.000 0.290 147 G C -1.540 173.459 174.900 0.166 0.000 1.432 147 G CA -0.734 44.493 45.100 0.211 0.000 0.807 147 G HN -0.020 nan 8.290 nan 0.000 0.485 148 I N 0.297 120.946 120.570 0.132 0.000 2.533 148 I HA 0.410 4.580 4.170 0.001 0.000 0.290 148 I C -0.455 175.694 176.117 0.053 0.000 1.056 148 I CA -0.619 60.725 61.300 0.073 0.000 1.057 148 I CB 2.571 40.594 38.000 0.040 0.000 1.240 148 I HN 0.568 nan 8.210 nan 0.000 0.423 149 E N 4.762 124.969 120.200 0.012 0.000 2.207 149 E HA 0.815 5.165 4.350 0.001 0.000 0.270 149 E C -1.478 175.081 176.600 -0.069 0.000 0.927 149 E CA -0.721 55.642 56.400 -0.061 0.000 0.799 149 E CB 2.198 31.878 29.700 -0.034 0.000 1.172 149 E HN 0.694 nan 8.360 nan 0.000 0.404 150 A N 3.375 126.121 122.820 -0.123 0.000 2.401 150 A HA 0.513 4.833 4.320 0.001 0.000 0.310 150 A C -1.225 176.323 177.584 -0.061 0.000 1.075 150 A CA -0.677 51.319 52.037 -0.067 0.000 0.746 150 A CB 1.593 20.570 19.000 -0.039 0.000 1.277 150 A HN 0.655 nan 8.150 nan 0.000 0.425 151 Q N -0.024 119.778 119.800 0.003 0.000 2.394 151 Q HA 0.750 5.090 4.340 0.001 0.000 0.273 151 Q C -0.736 175.286 176.000 0.037 0.000 1.089 151 Q CA -0.852 54.982 55.803 0.051 0.000 0.812 151 Q CB 2.591 31.373 28.738 0.075 0.000 1.353 151 Q HN 1.069 nan 8.270 nan 0.000 0.438 152 A N 0.846 123.695 122.820 0.048 0.000 2.539 152 A HA 0.921 5.241 4.320 0.001 0.000 0.296 152 A C -1.685 175.917 177.584 0.029 0.000 1.073 152 A CA -0.523 51.531 52.037 0.030 0.000 0.700 152 A CB 1.872 20.885 19.000 0.021 0.000 1.296 152 A HN 0.712 nan 8.150 nan 0.000 0.405 153 A N 0.285 123.114 122.820 0.016 0.000 2.393 153 A HA 0.911 5.231 4.320 0.001 0.000 0.306 153 A C -0.356 177.230 177.584 0.004 0.000 1.050 153 A CA 0.082 52.126 52.037 0.012 0.000 0.724 153 A CB 1.342 20.349 19.000 0.011 0.000 1.248 153 A HN 2.482 nan 8.150 nan 0.000 0.424 154 A N 1.557 124.377 122.820 0.001 0.000 2.393 154 A HA 0.715 5.035 4.320 0.001 0.000 0.306 154 A C -1.364 176.226 177.584 0.010 0.000 1.050 154 A CA -0.423 51.612 52.037 -0.002 0.000 0.724 154 A CB 1.207 20.193 19.000 -0.023 0.000 1.248 154 A HN 1.584 nan 8.150 nan 0.000 0.424 155 L N 3.037 124.279 121.223 0.032 0.000 2.307 155 L HA 0.815 5.155 4.340 0.001 0.000 0.284 155 L C -0.895 176.040 176.870 0.108 0.000 1.023 155 L CA -0.252 54.634 54.840 0.076 0.000 0.810 155 L CB 1.672 43.782 42.059 0.084 0.000 1.231 155 L HN 0.506 nan 8.230 nan 0.000 0.423 156 V N 4.775 124.772 119.914 0.139 0.000 3.040 156 V HA 0.714 4.834 4.120 0.001 0.000 0.312 156 V C -1.131 175.079 176.094 0.192 0.000 1.115 156 V CA -0.679 61.699 62.300 0.129 0.000 0.998 156 V CB 2.560 34.383 31.823 0.000 0.000 1.042 156 V HN 0.564 nan 8.190 nan 0.000 0.433 157 V N 3.983 123.981 119.914 0.139 0.000 2.808 157 V HA 0.733 4.854 4.120 0.001 0.000 0.308 157 V C -0.478 175.636 176.094 0.033 0.000 1.099 157 V CA -0.490 61.766 62.300 -0.073 0.000 0.920 157 V CB 2.011 33.521 31.823 -0.521 0.000 1.014 157 V HN 1.017 nan 8.190 nan 0.000 0.425 158 R N 0.000 120.462 120.500 -0.064 0.000 2.786 158 R HA 0.000 4.340 4.340 0.001 0.000 0.208 158 R CA 0.000 55.928 56.100 -0.286 0.000 0.921 158 R CB 0.000 29.896 30.300 -0.673 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535