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 2xa0_1_A DATA FIRST_RESID 10 DATA SEQUENCE DNREIVMKYI HYKLSQRGYE WDXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXVVHLTLRQ AGDDFSRRYR DATA SEQUENCE RDFAEMSSQL HLTPFTARGR FATVVEELFR DGVNWGRIVA FFEFGGVMCV DATA SEQUENCE ESVNREMSPL VDNIALWMTE YLNRHLHTWI QDNGGWDAFV ELYGPSM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.351 176.300 0.085 0.000 2.045 10 D CA 0.000 54.041 54.000 0.069 0.000 0.868 10 D CB 0.000 40.844 40.800 0.074 0.000 0.688 11 N N 0.591 119.367 118.700 0.128 0.000 2.396 11 N HA -0.006 4.734 4.740 -0.000 0.000 0.180 11 N C 1.580 177.211 175.510 0.202 0.000 1.028 11 N CA 0.772 53.941 53.050 0.198 0.000 0.893 11 N CB -0.106 38.550 38.487 0.283 0.000 0.967 11 N HN 0.295 nan 8.380 nan 0.000 0.440 12 R N 0.755 121.346 120.500 0.153 0.000 2.153 12 R HA 0.001 4.341 4.340 -0.000 0.000 0.218 12 R C 1.728 178.116 176.300 0.147 0.000 1.072 12 R CA 0.915 57.104 56.100 0.148 0.000 0.990 12 R CB 0.031 30.394 30.300 0.105 0.000 0.889 12 R HN 0.268 nan 8.270 nan 0.000 0.452 13 E N 0.760 121.031 120.200 0.119 0.000 2.076 13 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 13 E C 1.956 178.636 176.600 0.133 0.000 0.979 13 E CA 0.890 57.348 56.400 0.097 0.000 0.807 13 E CB -0.033 29.712 29.700 0.076 0.000 0.761 13 E HN 0.392 nan 8.360 nan 0.000 0.454 14 I N 0.987 121.657 120.570 0.166 0.000 2.151 14 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 14 I C 2.440 178.762 176.117 0.342 0.000 1.080 14 I CA 0.929 62.338 61.300 0.182 0.000 1.339 14 I CB -0.387 37.583 38.000 -0.050 0.000 1.039 14 I HN 0.078 nan 8.210 nan 0.000 0.409 15 V N 0.615 120.760 119.914 0.385 0.000 2.343 15 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 15 V C 2.605 178.912 176.094 0.356 0.000 1.051 15 V CA 1.582 64.132 62.300 0.416 0.000 1.036 15 V CB -0.534 31.446 31.823 0.262 0.000 0.654 15 V HN 0.351 nan 8.190 nan 0.000 0.451 16 M N -0.044 119.738 119.600 0.303 0.000 2.065 16 M HA -0.209 4.270 4.480 -0.000 0.000 0.259 16 M C 2.182 178.718 176.300 0.394 0.000 1.069 16 M CA 1.887 57.418 55.300 0.385 0.000 1.110 16 M CB -1.254 31.480 32.600 0.222 0.000 1.328 16 M HN 0.271 nan 8.290 nan 0.000 0.405 17 K N -1.267 119.252 120.400 0.199 0.000 2.209 17 K HA -0.185 4.135 4.320 -0.000 0.000 0.204 17 K C 1.949 178.698 176.600 0.247 0.000 1.048 17 K CA 1.100 57.452 56.287 0.108 0.000 0.940 17 K CB -0.214 32.127 32.500 -0.264 0.000 0.729 17 K HN 0.237 nan 8.250 nan 0.000 0.451 18 Y N 0.868 121.300 120.300 0.221 0.000 2.286 18 Y HA -0.109 4.441 4.550 -0.001 0.000 0.293 18 Y C 1.779 177.826 175.900 0.245 0.000 1.124 18 Y CA 0.853 59.112 58.100 0.265 0.000 1.178 18 Y CB 0.207 38.871 38.460 0.340 0.000 1.010 18 Y HN -0.102 nan 8.280 nan 0.000 0.536 19 I N -0.146 120.565 120.570 0.235 0.000 2.163 19 I HA -0.310 3.860 4.170 -0.000 0.000 0.240 19 I C 2.557 178.649 176.117 -0.043 0.000 1.081 19 I CA 1.772 63.043 61.300 -0.050 0.000 1.353 19 I CB -1.628 36.190 38.000 -0.305 0.000 1.054 19 I HN 0.386 nan 8.210 nan 0.000 0.407 20 H N 0.381 119.576 119.070 0.209 0.000 2.289 20 H HA -0.297 4.260 4.556 0.001 0.000 0.296 20 H C 2.352 177.730 175.328 0.083 0.000 1.091 20 H CA 2.480 58.714 56.048 0.309 0.000 1.274 20 H CB -0.557 29.413 29.762 0.346 0.000 1.364 20 H HN 0.314 nan 8.280 nan 0.000 0.490 21 Y N 1.804 122.175 120.300 0.119 0.000 2.081 21 Y HA -0.228 4.322 4.550 -0.000 0.000 0.280 21 Y C 2.570 178.352 175.900 -0.197 0.000 1.163 21 Y CA 2.116 60.193 58.100 -0.038 0.000 1.135 21 Y CB -0.272 38.105 38.460 -0.140 0.000 0.970 21 Y HN 0.003 nan 8.280 nan 0.000 0.498 22 K N 0.442 120.538 120.400 -0.507 0.000 2.057 22 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 22 K C 2.289 178.623 176.600 -0.443 0.000 1.049 22 K CA 1.518 57.468 56.287 -0.561 0.000 0.931 22 K CB -0.797 31.457 32.500 -0.410 0.000 0.714 22 K HN 0.445 nan 8.250 nan 0.000 0.440 23 L N 0.418 121.433 121.223 -0.346 0.000 2.083 23 L HA -0.185 4.154 4.340 -0.000 0.000 0.209 23 L C 2.496 179.186 176.870 -0.301 0.000 1.083 23 L CA 0.978 55.651 54.840 -0.279 0.000 0.752 23 L CB -0.362 41.570 42.059 -0.212 0.000 0.899 23 L HN 0.100 nan 8.230 nan 0.000 0.433 24 S N -0.825 114.678 115.700 -0.328 0.000 2.368 24 S HA -0.256 4.214 4.470 -0.000 0.000 0.225 24 S C 1.848 176.270 174.600 -0.296 0.000 1.030 24 S CA 1.115 59.159 58.200 -0.261 0.000 0.999 24 S CB -0.154 62.933 63.200 -0.188 0.000 0.844 24 S HN 0.402 nan 8.310 nan 0.000 0.459 25 Q N -0.010 119.539 119.800 -0.419 0.000 2.576 25 Q HA -0.034 4.305 4.340 -0.000 0.000 0.218 25 Q C 0.819 176.615 176.000 -0.341 0.000 0.983 25 Q CA 0.766 56.330 55.803 -0.399 0.000 0.920 25 Q CB 0.082 28.503 28.738 -0.530 0.000 0.973 25 Q HN 0.366 nan 8.270 nan 0.000 0.528 26 R N -2.087 118.155 120.500 -0.430 0.000 2.566 26 R HA 0.167 4.507 4.340 -0.000 0.000 0.388 26 R C 0.487 176.410 176.300 -0.629 0.000 0.989 26 R CA 0.465 56.235 56.100 -0.550 0.000 1.164 26 R CB 1.223 31.084 30.300 -0.732 0.000 1.459 26 R HN 0.200 nan 8.270 nan 0.000 0.553 27 G N 1.497 110.084 108.800 -0.355 0.000 2.160 27 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.244 27 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.244 27 G C -0.252 174.731 174.900 0.138 0.000 1.022 27 G CA -0.028 45.000 45.100 -0.121 0.000 0.741 27 G HN 0.408 nan 8.290 nan 0.000 0.508 28 Y N -0.282 119.952 120.300 -0.110 0.000 2.364 28 Y HA 0.587 5.137 4.550 -0.001 0.000 0.340 28 Y C 0.636 176.472 175.900 -0.107 0.000 0.975 28 Y CA -1.121 56.920 58.100 -0.098 0.000 1.089 28 Y CB 1.558 39.948 38.460 -0.117 0.000 1.192 28 Y HN 0.244 nan 8.280 nan 0.000 0.454 29 E N 2.401 122.659 120.200 0.098 0.000 2.254 29 E HA 0.341 4.690 4.350 -0.000 0.000 0.261 29 E C -1.740 174.948 176.600 0.148 0.000 1.051 29 E CA -0.666 55.761 56.400 0.045 0.000 0.902 29 E CB 1.626 31.355 29.700 0.049 0.000 1.168 29 E HN 0.597 nan 8.360 nan 0.000 0.423 30 W N 2.630 123.866 121.300 -0.106 0.000 3.645 30 W HA 0.261 4.922 4.660 0.000 0.000 0.285 30 W C -1.938 174.609 176.519 0.046 0.000 1.266 30 W CA -0.552 56.761 57.345 -0.054 0.000 1.212 30 W CB 0.843 30.249 29.460 -0.091 0.000 1.306 30 W HN 0.440 nan 8.180 nan 0.000 0.552 93 V N 0.965 120.671 119.914 -0.346 0.000 2.719 93 V HA -0.079 4.041 4.120 -0.000 0.000 0.252 93 V C 2.361 178.291 176.094 -0.274 0.000 1.065 93 V CA 2.144 64.264 62.300 -0.300 0.000 1.086 93 V CB -0.882 30.637 31.823 -0.508 0.000 0.700 93 V HN 0.623 nan 8.190 nan 0.000 0.467 94 H N 0.554 119.551 119.070 -0.121 0.000 2.307 94 H HA 0.040 4.595 4.556 -0.002 0.000 0.303 94 H C 2.342 177.590 175.328 -0.134 0.000 1.073 94 H CA 1.496 57.473 56.048 -0.118 0.000 1.338 94 H CB -0.420 29.288 29.762 -0.090 0.000 1.389 94 H HN 0.322 nan 8.280 nan 0.000 0.503 95 L N 0.320 121.539 121.223 -0.006 0.000 2.017 95 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 95 L C 2.591 179.413 176.870 -0.081 0.000 1.073 95 L CA 1.621 56.423 54.840 -0.063 0.000 0.745 95 L CB -0.836 41.203 42.059 -0.033 0.000 0.894 95 L HN 0.228 nan 8.230 nan 0.000 0.432 96 T N 0.371 114.884 114.554 -0.069 0.000 2.720 96 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 96 T C 1.926 176.533 174.700 -0.154 0.000 1.037 96 T CA 1.375 63.411 62.100 -0.106 0.000 1.144 96 T CB -0.298 68.500 68.868 -0.116 0.000 0.864 96 T HN 0.186 nan 8.240 nan 0.000 0.444 97 L N 0.146 121.350 121.223 -0.031 0.000 2.291 97 L HA 0.034 4.373 4.340 -0.000 0.000 0.214 97 L C 2.682 179.556 176.870 0.006 0.000 1.120 97 L CA 1.007 55.830 54.840 -0.029 0.000 0.799 97 L CB -0.118 41.844 42.059 -0.161 0.000 0.925 97 L HN 0.138 nan 8.230 nan 0.000 0.446 98 R N -1.288 119.147 120.500 -0.109 0.000 2.119 98 R HA -0.094 4.245 4.340 -0.000 0.000 0.222 98 R C 2.209 178.459 176.300 -0.083 0.000 1.088 98 R CA 0.789 56.712 56.100 -0.295 0.000 0.984 98 R CB -0.080 29.766 30.300 -0.756 0.000 0.884 98 R HN 0.420 nan 8.270 nan 0.000 0.447 99 Q N 0.350 120.093 119.800 -0.095 0.000 1.990 99 Q HA -0.061 4.279 4.340 -0.000 0.000 0.200 99 Q C 2.279 178.249 176.000 -0.050 0.000 0.980 99 Q CA 1.647 57.434 55.803 -0.026 0.000 0.832 99 Q CB -0.311 28.430 28.738 0.006 0.000 0.897 99 Q HN 0.295 nan 8.270 nan 0.000 0.427 100 A N 1.089 123.675 122.820 -0.390 0.000 1.908 100 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 100 A C 2.332 180.013 177.584 0.162 0.000 1.181 100 A CA 1.937 53.819 52.037 -0.258 0.000 0.627 100 A CB -1.130 17.685 19.000 -0.308 0.000 0.818 100 A HN 0.478 nan 8.150 nan 0.000 0.445 101 G N -0.566 108.350 108.800 0.192 0.000 2.408 101 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 101 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 101 G C 1.149 176.272 174.900 0.370 0.000 1.150 101 G CA 1.129 46.428 45.100 0.333 0.000 0.776 101 G HN 0.475 nan 8.290 nan 0.000 0.542 102 D N 0.407 120.988 120.400 0.302 0.000 2.183 102 D HA -0.070 4.570 4.640 -0.000 0.000 0.203 102 D C 1.984 178.443 176.300 0.265 0.000 0.969 102 D CA 0.723 54.884 54.000 0.269 0.000 0.842 102 D CB -0.145 40.792 40.800 0.228 0.000 0.957 102 D HN 0.162 nan 8.370 nan 0.000 0.484 103 D N 0.131 120.699 120.400 0.281 0.000 2.084 103 D HA -0.172 4.467 4.640 -0.000 0.000 0.194 103 D C 1.953 178.431 176.300 0.298 0.000 0.990 103 D CA 0.541 54.711 54.000 0.283 0.000 0.826 103 D CB -0.343 40.674 40.800 0.362 0.000 0.971 103 D HN 0.146 nan 8.370 nan 0.000 0.453 104 F N 0.946 121.026 119.950 0.215 0.000 2.046 104 F HA -0.243 4.283 4.527 -0.000 0.000 0.297 104 F C 2.740 178.679 175.800 0.231 0.000 1.123 104 F CA 2.245 60.381 58.000 0.226 0.000 1.199 104 F CB -0.777 38.356 39.000 0.223 0.000 0.972 104 F HN -0.076 nan 8.300 nan 0.000 0.474 105 S N 0.259 116.287 115.700 0.547 0.000 2.401 105 S HA -0.370 4.100 4.470 -0.000 0.000 0.236 105 S C 2.147 176.892 174.600 0.242 0.000 1.058 105 S CA 2.285 60.718 58.200 0.387 0.000 1.151 105 S CB -0.492 62.878 63.200 0.284 0.000 1.049 105 S HN 0.500 nan 8.310 nan 0.000 0.432 106 R N 0.345 120.953 120.500 0.179 0.000 2.112 106 R HA -0.112 4.228 4.340 -0.000 0.000 0.242 106 R C 2.731 179.067 176.300 0.059 0.000 1.137 106 R CA 2.126 58.292 56.100 0.110 0.000 0.944 106 R CB -0.400 29.959 30.300 0.099 0.000 0.857 106 R HN 0.458 nan 8.270 nan 0.000 0.435 107 R N -0.824 119.692 120.500 0.025 0.000 2.081 107 R HA -0.185 4.154 4.340 -0.000 0.000 0.235 107 R C 2.237 178.481 176.300 -0.093 0.000 1.131 107 R CA 1.673 57.737 56.100 -0.060 0.000 0.960 107 R CB -0.546 29.698 30.300 -0.094 0.000 0.856 107 R HN 0.293 nan 8.270 nan 0.000 0.436 108 Y N 1.463 121.647 120.300 -0.193 0.000 2.145 108 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 108 Y C 2.040 177.972 175.900 0.052 0.000 1.145 108 Y CA 1.532 59.602 58.100 -0.049 0.000 1.148 108 Y CB 0.036 38.501 38.460 0.008 0.000 0.981 108 Y HN -0.197 nan 8.280 nan 0.000 0.507 109 R N -0.006 120.644 120.500 0.251 0.000 2.339 109 R HA -0.031 4.309 4.340 -0.000 0.000 0.199 109 R C 2.303 178.596 176.300 -0.012 0.000 1.018 109 R CA 0.485 56.681 56.100 0.160 0.000 1.036 109 R CB -0.175 30.218 30.300 0.155 0.000 0.899 109 R HN 0.308 nan 8.270 nan 0.000 0.473 110 R N 0.183 120.619 120.500 -0.108 0.000 2.052 110 R HA -0.062 4.278 4.340 -0.000 0.000 0.224 110 R C 0.681 176.798 176.300 -0.306 0.000 1.149 110 R CA 1.618 57.620 56.100 -0.164 0.000 0.962 110 R CB 0.112 30.320 30.300 -0.155 0.000 0.856 110 R HN 0.163 nan 8.270 nan 0.000 0.433 111 D N -0.709 119.333 120.400 -0.595 0.000 2.249 111 D HA 0.020 4.660 4.640 -0.000 0.000 0.205 111 D C 0.195 175.866 176.300 -1.047 0.000 0.962 111 D CA 0.858 54.299 54.000 -0.932 0.000 0.860 111 D CB 0.282 40.263 40.800 -1.365 0.000 0.955 111 D HN 0.070 nan 8.370 nan 0.000 0.505 112 F N 0.093 119.905 119.950 -0.230 0.000 2.679 112 F HA 0.635 5.162 4.527 -0.001 0.000 0.341 112 F C 0.287 176.057 175.800 -0.049 0.000 1.095 112 F CA -1.624 56.261 58.000 -0.192 0.000 1.004 112 F CB 0.825 39.590 39.000 -0.392 0.000 1.388 112 F HN -0.327 nan 8.300 nan 0.000 0.505 113 A N -0.222 122.744 122.820 0.244 0.000 2.295 113 A HA 0.487 4.807 4.320 -0.000 0.000 0.318 113 A C -0.516 177.252 177.584 0.308 0.000 1.134 113 A CA -0.737 51.421 52.037 0.201 0.000 0.827 113 A CB 0.078 19.161 19.000 0.137 0.000 1.136 113 A HN 0.816 nan 8.150 nan 0.000 0.493 114 E N 1.717 122.058 120.200 0.236 0.000 2.829 114 E HA -0.116 4.234 4.350 -0.000 0.000 0.264 114 E C 0.754 177.483 176.600 0.215 0.000 0.922 114 E CA 0.785 57.316 56.400 0.218 0.000 0.960 114 E CB -0.100 29.664 29.700 0.106 0.000 0.918 114 E HN 0.680 nan 8.360 nan 0.000 0.497 115 M N 1.574 121.278 119.600 0.173 0.000 2.700 115 M HA -0.063 4.417 4.480 -0.000 0.000 0.249 115 M C 1.049 177.381 176.300 0.054 0.000 1.082 115 M CA 1.078 56.452 55.300 0.124 0.000 1.077 115 M CB -0.108 32.456 32.600 -0.059 0.000 1.477 115 M HN 0.386 nan 8.290 nan 0.000 0.529 116 S N 0.523 116.239 115.700 0.027 0.000 2.419 116 S HA -0.105 4.364 4.470 -0.000 0.000 0.233 116 S C 1.992 176.568 174.600 -0.040 0.000 1.016 116 S CA 1.543 59.737 58.200 -0.011 0.000 0.974 116 S CB -0.266 62.927 63.200 -0.013 0.000 0.786 116 S HN 0.685 nan 8.310 nan 0.000 0.492 117 S N 0.749 116.443 115.700 -0.010 0.000 2.436 117 S HA 0.031 4.501 4.470 -0.000 0.000 0.228 117 S C 1.816 176.360 174.600 -0.093 0.000 1.014 117 S CA 0.521 58.698 58.200 -0.038 0.000 0.950 117 S CB -0.151 63.064 63.200 0.025 0.000 0.784 117 S HN 0.533 nan 8.310 nan 0.000 0.504 118 Q N -0.160 119.622 119.800 -0.030 0.000 2.425 118 Q HA 0.276 4.616 4.340 -0.000 0.000 0.204 118 Q C -0.419 175.550 176.000 -0.053 0.000 0.933 118 Q CA 0.083 55.888 55.803 0.005 0.000 0.939 118 Q CB 0.272 29.055 28.738 0.075 0.000 1.044 118 Q HN 0.443 nan 8.270 nan 0.000 0.513 119 L N 1.515 122.653 121.223 -0.140 0.000 2.265 119 L HA 0.281 4.621 4.340 -0.000 0.000 0.288 119 L C -1.006 175.675 176.870 -0.314 0.000 1.058 119 L CA -0.400 54.383 54.840 -0.095 0.000 0.809 119 L CB 0.788 42.835 42.059 -0.019 0.000 1.179 119 L HN 0.181 nan 8.230 nan 0.000 0.429 120 H N 4.169 123.269 119.070 0.051 0.000 2.638 120 H HA 0.573 5.129 4.556 -0.000 0.000 0.317 120 H C -0.906 174.446 175.328 0.039 0.000 1.006 120 H CA -0.345 55.725 56.048 0.037 0.000 1.222 120 H CB 1.416 31.198 29.762 0.033 0.000 1.419 120 H HN 0.349 nan 8.280 nan 0.000 0.489 121 L N 2.337 123.610 121.223 0.084 0.000 2.354 121 L HA 0.702 5.041 4.340 -0.000 0.000 0.269 121 L C -0.130 176.762 176.870 0.036 0.000 1.005 121 L CA -0.495 54.382 54.840 0.061 0.000 0.819 121 L CB 2.314 44.389 42.059 0.026 0.000 1.311 121 L HN 0.795 nan 8.230 nan 0.000 0.423 122 T N -1.337 113.230 114.554 0.022 0.000 2.923 122 T HA 0.462 4.812 4.350 -0.000 0.000 0.311 122 T C -2.499 172.151 174.700 -0.084 0.000 1.183 122 T CA -1.671 60.413 62.100 -0.028 0.000 1.020 122 T CB 1.988 70.860 68.868 0.006 0.000 1.165 122 T HN 0.242 nan 8.240 nan 0.000 0.482 123 P HA -0.058 nan 4.420 nan 0.000 0.217 123 P C 0.708 177.792 177.300 -0.359 0.000 1.158 123 P CA 1.541 64.380 63.100 -0.435 0.000 0.887 123 P CB -0.116 31.061 31.700 -0.873 0.000 0.792 124 F N -3.162 116.821 119.950 0.055 0.000 2.645 124 F HA 0.222 4.749 4.527 -0.000 0.000 0.300 124 F C 1.715 177.530 175.800 0.026 0.000 1.115 124 F CA 0.079 58.103 58.000 0.041 0.000 1.355 124 F CB -0.038 38.979 39.000 0.029 0.000 1.026 124 F HN -0.127 nan 8.300 nan 0.000 0.536 125 T N -1.188 113.449 114.554 0.139 0.000 2.969 125 T HA 0.242 4.592 4.350 -0.000 0.000 0.258 125 T C 2.031 176.777 174.700 0.077 0.000 0.962 125 T CA 0.778 62.939 62.100 0.101 0.000 0.903 125 T CB 0.177 69.101 68.868 0.092 0.000 1.177 125 T HN 0.212 nan 8.240 nan 0.000 0.511 126 A N 1.865 124.737 122.820 0.087 0.000 1.877 126 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 126 A C 2.215 179.810 177.584 0.019 0.000 1.186 126 A CA 1.599 53.710 52.037 0.123 0.000 0.620 126 A CB -0.495 18.634 19.000 0.215 0.000 0.822 126 A HN 0.386 nan 8.150 nan 0.000 0.443 127 R N -0.859 119.463 120.500 -0.296 0.000 2.083 127 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 127 R C 2.359 178.489 176.300 -0.283 0.000 1.137 127 R CA 1.576 57.164 56.100 -0.852 0.000 0.951 127 R CB -0.711 28.949 30.300 -1.066 0.000 0.851 127 R HN 0.514 nan 8.270 nan 0.000 0.434 128 G N 0.453 109.178 108.800 -0.124 0.000 2.421 128 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 128 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 128 G C 1.404 176.340 174.900 0.061 0.000 1.171 128 G CA 0.659 45.748 45.100 -0.018 0.000 0.775 128 G HN 0.312 nan 8.290 nan 0.000 0.543 129 R N -0.692 119.863 120.500 0.092 0.000 2.080 129 R HA -0.096 4.244 4.340 -0.000 0.000 0.236 129 R C 2.332 178.773 176.300 0.234 0.000 1.137 129 R CA 1.550 57.737 56.100 0.144 0.000 0.943 129 R CB -0.750 29.650 30.300 0.167 0.000 0.846 129 R HN 0.408 nan 8.270 nan 0.000 0.431 130 F N 1.604 121.631 119.950 0.128 0.000 2.065 130 F HA -0.287 4.239 4.527 -0.001 0.000 0.298 130 F C 2.284 178.205 175.800 0.203 0.000 1.112 130 F CA 1.601 59.748 58.000 0.245 0.000 1.212 130 F CB -0.652 38.412 39.000 0.105 0.000 0.975 130 F HN 0.035 nan 8.300 nan 0.000 0.476 131 A N -0.071 123.009 122.820 0.434 0.000 1.851 131 A HA -0.227 4.092 4.320 -0.000 0.000 0.216 131 A C 2.217 179.849 177.584 0.081 0.000 1.195 131 A CA 2.769 54.972 52.037 0.277 0.000 0.622 131 A CB -1.591 17.526 19.000 0.195 0.000 0.831 131 A HN 0.505 nan 8.150 nan 0.000 0.444 132 T N -0.137 114.448 114.554 0.053 0.000 2.570 132 T HA -0.210 4.140 4.350 -0.000 0.000 0.266 132 T C 1.877 176.526 174.700 -0.085 0.000 1.071 132 T CA 2.028 64.124 62.100 -0.007 0.000 1.172 132 T CB -0.820 68.048 68.868 -0.000 0.000 0.864 132 T HN 0.158 nan 8.240 nan 0.000 0.421 133 V N 1.117 120.946 119.914 -0.143 0.000 2.252 133 V HA -0.189 3.931 4.120 -0.000 0.000 0.249 133 V C 2.722 178.572 176.094 -0.407 0.000 1.056 133 V CA 1.653 63.752 62.300 -0.336 0.000 1.022 133 V CB -0.851 30.612 31.823 -0.600 0.000 0.641 133 V HN 0.335 nan 8.190 nan 0.000 0.445 134 V N -0.002 119.667 119.914 -0.407 0.000 2.469 134 V HA -0.288 3.832 4.120 -0.000 0.000 0.251 134 V C 2.347 178.318 176.094 -0.206 0.000 1.064 134 V CA 2.203 64.271 62.300 -0.388 0.000 1.066 134 V CB -0.766 30.772 31.823 -0.475 0.000 0.667 134 V HN 0.684 nan 8.190 nan 0.000 0.461 135 E N -0.651 119.499 120.200 -0.084 0.000 2.158 135 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 135 E C 2.126 178.692 176.600 -0.056 0.000 0.982 135 E CA 0.600 57.014 56.400 0.024 0.000 0.823 135 E CB -0.090 29.631 29.700 0.036 0.000 0.766 135 E HN 0.540 nan 8.360 nan 0.000 0.468 136 E N 0.894 121.013 120.200 -0.135 0.000 2.274 136 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 136 E C 2.045 178.520 176.600 -0.208 0.000 0.996 136 E CA 0.333 56.644 56.400 -0.147 0.000 0.840 136 E CB 0.047 29.651 29.700 -0.160 0.000 0.772 136 E HN 0.315 nan 8.360 nan 0.000 0.491 137 L N -0.486 120.535 121.223 -0.336 0.000 1.993 137 L HA -0.105 4.235 4.340 -0.000 0.000 0.206 137 L C 1.584 178.169 176.870 -0.476 0.000 1.074 137 L CA 1.184 55.707 54.840 -0.528 0.000 0.746 137 L CB -0.165 41.329 42.059 -0.941 0.000 0.896 137 L HN 0.073 nan 8.230 nan 0.000 0.435 138 F N 0.101 119.981 119.950 -0.116 0.000 2.773 138 F HA 0.053 4.580 4.527 -0.000 0.000 0.304 138 F C 2.130 177.878 175.800 -0.087 0.000 1.129 138 F CA -0.124 57.806 58.000 -0.117 0.000 1.378 138 F CB -0.663 38.271 39.000 -0.110 0.000 1.095 138 F HN 0.124 nan 8.300 nan 0.000 0.565 139 R N 0.800 121.320 120.500 0.033 0.000 2.185 139 R HA -0.199 4.141 4.340 -0.000 0.000 0.247 139 R C 0.890 177.196 176.300 0.011 0.000 1.159 139 R CA 2.139 58.246 56.100 0.012 0.000 0.988 139 R CB -0.821 29.463 30.300 -0.027 0.000 0.871 139 R HN 0.367 nan 8.270 nan 0.000 0.458 140 D N -1.153 119.252 120.400 0.009 0.000 2.520 140 D HA 0.215 4.855 4.640 -0.000 0.000 0.223 140 D C 0.335 176.647 176.300 0.019 0.000 1.186 140 D CA 0.325 54.330 54.000 0.008 0.000 0.821 140 D CB 0.855 41.653 40.800 -0.003 0.000 1.072 140 D HN 0.352 nan 8.370 nan 0.000 0.518 141 G N -0.651 108.168 108.800 0.031 0.000 2.328 141 G HA2 0.400 4.359 3.960 -0.000 0.000 0.299 141 G HA3 0.400 4.359 3.960 -0.000 0.000 0.299 141 G C -2.039 172.857 174.900 -0.007 0.000 1.435 141 G CA -0.524 44.587 45.100 0.018 0.000 0.865 141 G HN 0.109 nan 8.290 nan 0.000 0.601 142 V N 0.987 120.790 119.914 -0.185 0.000 2.656 142 V HA 0.844 4.964 4.120 -0.000 0.000 0.307 142 V C -0.425 175.270 176.094 -0.666 0.000 1.051 142 V CA -0.721 61.234 62.300 -0.576 0.000 0.893 142 V CB 1.850 32.796 31.823 -1.461 0.000 0.999 142 V HN 1.355 nan 8.190 nan 0.000 0.426 143 N N 0.979 119.324 118.700 -0.591 0.000 2.484 143 N HA 0.338 5.078 4.740 -0.000 0.000 0.269 143 N C -0.215 175.117 175.510 -0.297 0.000 1.237 143 N CA -0.994 51.876 53.050 -0.301 0.000 0.838 143 N CB 0.878 39.398 38.487 0.054 0.000 1.593 143 N HN 0.456 nan 8.380 nan 0.000 0.485 144 W N 0.442 121.803 121.300 0.102 0.000 2.325 144 W HA 0.019 4.680 4.660 0.001 0.000 0.299 144 W C 2.217 178.831 176.519 0.157 0.000 1.215 144 W CA 1.205 58.628 57.345 0.129 0.000 1.244 144 W CB -0.325 29.378 29.460 0.404 0.000 1.140 144 W HN 0.830 nan 8.180 nan 0.000 0.523 145 G N 0.560 109.611 108.800 0.418 0.000 2.459 145 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 145 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 145 G C 1.454 176.525 174.900 0.285 0.000 1.183 145 G CA 1.150 46.472 45.100 0.369 0.000 0.776 145 G HN 0.198 nan 8.290 nan 0.000 0.552 146 R N -0.283 120.320 120.500 0.172 0.000 2.159 146 R HA 0.052 4.391 4.340 -0.000 0.000 0.237 146 R C 2.497 178.903 176.300 0.176 0.000 1.131 146 R CA 0.893 57.040 56.100 0.077 0.000 0.982 146 R CB -0.276 30.012 30.300 -0.021 0.000 0.868 146 R HN 0.415 nan 8.270 nan 0.000 0.453 147 I N -0.399 120.327 120.570 0.260 0.000 2.500 147 I HA -0.178 3.991 4.170 -0.000 0.000 0.252 147 I C 1.887 178.272 176.117 0.447 0.000 1.142 147 I CA 0.701 62.227 61.300 0.378 0.000 1.451 147 I CB 0.081 38.200 38.000 0.199 0.000 1.093 147 I HN -0.026 nan 8.210 nan 0.000 0.430 148 V N 1.043 121.120 119.914 0.271 0.000 2.515 148 V HA -0.233 3.886 4.120 -0.000 0.000 0.250 148 V C 2.656 178.700 176.094 -0.084 0.000 1.058 148 V CA 1.799 64.182 62.300 0.139 0.000 1.064 148 V CB -0.790 31.140 31.823 0.177 0.000 0.675 148 V HN 0.459 nan 8.190 nan 0.000 0.461 149 A N -0.217 122.519 122.820 -0.139 0.000 1.898 149 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 149 A C 2.089 179.546 177.584 -0.211 0.000 1.181 149 A CA 1.812 53.556 52.037 -0.488 0.000 0.620 149 A CB -0.690 18.269 19.000 -0.068 0.000 0.819 149 A HN 0.526 nan 8.150 nan 0.000 0.442 150 F N -0.189 119.684 119.950 -0.128 0.000 2.095 150 F HA -0.193 4.334 4.527 -0.001 0.000 0.298 150 F C 1.853 177.572 175.800 -0.135 0.000 1.104 150 F CA 1.700 59.645 58.000 -0.091 0.000 1.232 150 F CB -0.516 38.536 39.000 0.086 0.000 0.987 150 F HN 0.211 nan 8.300 nan 0.000 0.475 151 F N 0.918 120.752 119.950 -0.192 0.000 2.075 151 F HA -0.168 4.359 4.527 0.000 0.000 0.297 151 F C 2.626 178.229 175.800 -0.328 0.000 1.113 151 F CA 1.857 59.586 58.000 -0.452 0.000 1.218 151 F CB -0.783 37.754 39.000 -0.771 0.000 0.984 151 F HN -0.080 nan 8.300 nan 0.000 0.472 152 E N -0.222 119.904 120.200 -0.122 0.000 2.097 152 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 152 E C 2.153 178.726 176.600 -0.046 0.000 1.000 152 E CA 1.262 57.635 56.400 -0.046 0.000 0.804 152 E CB -0.767 28.680 29.700 -0.421 0.000 0.740 152 E HN 0.352 nan 8.360 nan 0.000 0.454 153 F N 1.157 120.925 119.950 -0.302 0.000 2.069 153 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 153 F C 2.255 177.932 175.800 -0.206 0.000 1.113 153 F CA 1.985 59.819 58.000 -0.277 0.000 1.214 153 F CB -0.947 37.837 39.000 -0.360 0.000 0.978 153 F HN 0.002 nan 8.300 nan 0.000 0.474 154 G N -0.532 107.990 108.800 -0.463 0.000 2.440 154 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 154 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 154 G C 1.946 176.684 174.900 -0.269 0.000 1.154 154 G CA 0.783 45.631 45.100 -0.420 0.000 0.767 154 G HN 0.680 nan 8.290 nan 0.000 0.552 155 G N 0.216 108.954 108.800 -0.104 0.000 2.408 155 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.217 155 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.217 155 G C 1.752 176.570 174.900 -0.137 0.000 1.150 155 G CA 1.112 46.175 45.100 -0.062 0.000 0.776 155 G HN 0.328 nan 8.290 nan 0.000 0.542 156 V N 0.786 120.626 119.914 -0.125 0.000 2.490 156 V HA -0.153 3.967 4.120 -0.000 0.000 0.250 156 V C 2.801 178.802 176.094 -0.154 0.000 1.061 156 V CA 1.771 64.000 62.300 -0.118 0.000 1.064 156 V CB -0.313 31.463 31.823 -0.077 0.000 0.670 156 V HN 0.372 nan 8.190 nan 0.000 0.461 157 M N -1.238 118.216 119.600 -0.245 0.000 2.229 157 M HA -0.177 4.302 4.480 -0.000 0.000 0.264 157 M C 2.242 178.428 176.300 -0.190 0.000 1.063 157 M CA 1.588 56.752 55.300 -0.227 0.000 1.114 157 M CB -0.410 32.005 32.600 -0.309 0.000 1.387 157 M HN 0.450 nan 8.290 nan 0.000 0.420 158 C N -0.822 118.341 119.300 -0.228 0.000 2.457 158 C HA -0.054 4.406 4.460 -0.000 0.000 0.278 158 C C 2.662 177.548 174.990 -0.174 0.000 1.309 158 C CA 0.354 59.218 59.018 -0.257 0.000 1.735 158 C CB -0.777 26.747 27.740 -0.359 0.000 1.992 158 C HN 0.347 nan 8.230 nan 0.000 0.493 159 V N 1.028 120.863 119.914 -0.132 0.000 2.379 159 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 159 V C 2.563 178.660 176.094 0.005 0.000 1.044 159 V CA 2.230 64.504 62.300 -0.043 0.000 1.036 159 V CB -0.696 31.062 31.823 -0.108 0.000 0.664 159 V HN 0.477 nan 8.190 nan 0.000 0.453 160 E N 0.720 120.892 120.200 -0.048 0.000 2.077 160 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 160 E C 2.332 178.907 176.600 -0.043 0.000 0.989 160 E CA 1.826 58.204 56.400 -0.037 0.000 0.800 160 E CB -0.493 29.175 29.700 -0.054 0.000 0.746 160 E HN 0.484 nan 8.360 nan 0.000 0.452 161 S N -0.650 115.005 115.700 -0.075 0.000 2.365 161 S HA -0.199 4.271 4.470 -0.000 0.000 0.221 161 S C 2.012 176.554 174.600 -0.097 0.000 1.037 161 S CA 1.602 59.745 58.200 -0.095 0.000 1.060 161 S CB -0.619 62.496 63.200 -0.142 0.000 0.974 161 S HN 0.223 nan 8.310 nan 0.000 0.427 162 V N 2.658 122.509 119.914 -0.104 0.000 2.324 162 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 162 V C 2.103 178.100 176.094 -0.161 0.000 1.060 162 V CA 1.869 64.066 62.300 -0.171 0.000 1.042 162 V CB -0.864 30.817 31.823 -0.236 0.000 0.650 162 V HN 0.399 nan 8.190 nan 0.000 0.450 163 N N -0.182 118.496 118.700 -0.037 0.000 2.381 163 N HA -0.071 4.668 4.740 -0.000 0.000 0.182 163 N C 1.777 177.267 175.510 -0.034 0.000 1.025 163 N CA 0.960 54.009 53.050 -0.002 0.000 0.888 163 N CB -0.249 38.284 38.487 0.076 0.000 0.965 163 N HN 0.416 nan 8.380 nan 0.000 0.438 164 R N 0.778 121.250 120.500 -0.047 0.000 2.388 164 R HA 0.131 4.470 4.340 -0.000 0.000 0.247 164 R C -0.640 175.623 176.300 -0.061 0.000 0.931 164 R CA 0.007 56.079 56.100 -0.047 0.000 1.082 164 R CB 0.183 30.458 30.300 -0.042 0.000 1.135 164 R HN 0.192 nan 8.270 nan 0.000 0.525 165 E N 0.038 120.189 120.200 -0.082 0.000 2.257 165 E HA -0.224 4.125 4.350 -0.000 0.000 0.217 165 E C -0.486 176.062 176.600 -0.086 0.000 1.248 165 E CA 0.563 56.911 56.400 -0.087 0.000 0.691 165 E CB -0.796 28.863 29.700 -0.068 0.000 1.185 165 E HN 0.338 nan 8.360 nan 0.000 0.377 166 M N -0.782 118.758 119.600 -0.099 0.000 3.615 166 M HA 0.087 4.567 4.480 -0.000 0.000 0.484 166 M C 1.138 177.371 176.300 -0.112 0.000 1.686 166 M CA -0.085 55.155 55.300 -0.101 0.000 0.713 166 M CB 0.862 33.403 32.600 -0.099 0.000 1.471 166 M HN 0.071 nan 8.290 nan 0.000 0.538 167 S N 1.352 116.982 115.700 -0.116 0.000 2.389 167 S HA -0.151 4.318 4.470 -0.000 0.000 0.231 167 S C -0.938 173.602 174.600 -0.099 0.000 1.052 167 S CA 1.669 59.798 58.200 -0.119 0.000 1.053 167 S CB -1.233 61.906 63.200 -0.102 0.000 0.886 167 S HN 0.389 nan 8.310 nan 0.000 0.456 168 P HA -0.125 nan 4.420 nan 0.000 0.216 168 P C 1.472 178.707 177.300 -0.107 0.000 1.154 168 P CA 0.942 64.007 63.100 -0.059 0.000 0.865 168 P CB -0.177 31.494 31.700 -0.047 0.000 0.789 169 L N -1.158 119.978 121.223 -0.146 0.000 2.089 169 L HA -0.228 4.112 4.340 -0.000 0.000 0.213 169 L C 2.302 178.952 176.870 -0.367 0.000 1.079 169 L CA 1.544 56.246 54.840 -0.231 0.000 0.758 169 L CB -1.196 40.756 42.059 -0.178 0.000 0.891 169 L HN -0.083 nan 8.230 nan 0.000 0.433 170 V N 0.123 119.843 119.914 -0.322 0.000 2.233 170 V HA -0.421 3.699 4.120 -0.000 0.000 0.252 170 V C 2.188 178.033 176.094 -0.416 0.000 1.063 170 V CA 2.392 64.425 62.300 -0.445 0.000 1.032 170 V CB -0.642 30.846 31.823 -0.558 0.000 0.645 170 V HN 0.539 nan 8.190 nan 0.000 0.446 171 D N -0.188 120.102 120.400 -0.182 0.000 2.182 171 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 171 D C 1.970 178.101 176.300 -0.281 0.000 0.986 171 D CA 1.417 55.394 54.000 -0.039 0.000 0.847 171 D CB -0.289 40.551 40.800 0.066 0.000 0.942 171 D HN 0.549 nan 8.370 nan 0.000 0.467 172 N N 0.922 119.314 118.700 -0.513 0.000 2.135 172 N HA -0.045 4.694 4.740 -0.000 0.000 0.186 172 N C 2.281 176.768 175.510 -1.704 0.000 1.027 172 N CA 0.349 52.837 53.050 -0.938 0.000 0.849 172 N CB -0.223 37.763 38.487 -0.835 0.000 1.002 172 N HN 0.247 nan 8.380 nan 0.000 0.425 173 I N 1.766 121.425 120.570 -1.518 0.000 2.194 173 I HA -0.278 3.892 4.170 -0.000 0.000 0.246 173 I C 2.420 178.139 176.117 -0.664 0.000 1.093 173 I CA 1.186 61.786 61.300 -1.165 0.000 1.355 173 I CB -0.293 37.324 38.000 -0.638 0.000 1.046 173 I HN 0.081 nan 8.210 nan 0.000 0.413 174 A N 0.445 122.976 122.820 -0.482 0.000 1.898 174 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 174 A C 2.329 179.830 177.584 -0.139 0.000 1.181 174 A CA 1.419 53.327 52.037 -0.214 0.000 0.620 174 A CB -0.761 18.198 19.000 -0.067 0.000 0.819 174 A HN 0.433 nan 8.150 nan 0.000 0.442 175 L N -1.141 119.940 121.223 -0.237 0.000 2.017 175 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 175 L C 2.481 179.381 176.870 0.050 0.000 1.073 175 L CA 1.706 56.496 54.840 -0.083 0.000 0.745 175 L CB -0.360 41.640 42.059 -0.098 0.000 0.894 175 L HN 0.596 nan 8.230 nan 0.000 0.432 176 W N -0.153 121.066 121.300 -0.135 0.000 2.318 176 W HA -0.254 4.406 4.660 0.000 0.000 0.313 176 W C 2.498 179.019 176.519 0.004 0.000 1.221 176 W CA 1.104 58.331 57.345 -0.196 0.000 1.266 176 W CB -1.312 27.758 29.460 -0.650 0.000 1.150 176 W HN 0.260 nan 8.180 nan 0.000 0.496 177 M N -0.318 119.403 119.600 0.202 0.000 2.067 177 M HA -0.185 4.295 4.480 -0.000 0.000 0.260 177 M C 2.032 178.594 176.300 0.437 0.000 1.069 177 M CA 2.421 57.974 55.300 0.423 0.000 1.117 177 M CB -1.278 31.375 32.600 0.089 0.000 1.334 177 M HN -0.142 nan 8.290 nan 0.000 0.407 178 T N 0.278 114.983 114.554 0.252 0.000 2.624 178 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 178 T C 1.600 176.423 174.700 0.205 0.000 1.041 178 T CA 1.840 64.071 62.100 0.218 0.000 1.159 178 T CB -0.439 68.517 68.868 0.146 0.000 0.863 178 T HN 0.452 nan 8.240 nan 0.000 0.434 179 E N -0.230 120.088 120.200 0.196 0.000 2.023 179 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 179 E C 2.004 178.671 176.600 0.112 0.000 1.003 179 E CA 1.365 57.843 56.400 0.131 0.000 0.809 179 E CB -0.336 29.454 29.700 0.150 0.000 0.755 179 E HN 0.538 nan 8.360 nan 0.000 0.449 180 Y N 1.307 121.714 120.300 0.178 0.000 2.193 180 Y HA -0.268 4.281 4.550 -0.001 0.000 0.285 180 Y C 1.952 177.855 175.900 0.005 0.000 1.166 180 Y CA 1.401 59.604 58.100 0.171 0.000 1.181 180 Y CB -0.113 38.616 38.460 0.449 0.000 0.976 180 Y HN 0.019 nan 8.280 nan 0.000 0.520 181 L N -0.286 121.076 121.223 0.231 0.000 1.988 181 L HA -0.265 4.075 4.340 -0.000 0.000 0.207 181 L C 2.138 179.033 176.870 0.041 0.000 1.071 181 L CA 1.587 56.504 54.840 0.128 0.000 0.744 181 L CB -0.569 41.664 42.059 0.291 0.000 0.893 181 L HN 0.253 nan 8.230 nan 0.000 0.433 182 N N -0.216 118.505 118.700 0.035 0.000 2.309 182 N HA -0.118 4.622 4.740 -0.000 0.000 0.182 182 N C 1.878 177.324 175.510 -0.107 0.000 1.018 182 N CA 0.988 54.016 53.050 -0.037 0.000 0.876 182 N CB -0.055 38.397 38.487 -0.058 0.000 0.972 182 N HN 0.352 nan 8.380 nan 0.000 0.434 183 R N -0.164 120.191 120.500 -0.242 0.000 2.052 183 R HA 0.085 4.425 4.340 -0.000 0.000 0.224 183 R C 1.278 177.288 176.300 -0.483 0.000 1.149 183 R CA 0.833 56.675 56.100 -0.429 0.000 0.962 183 R CB -0.147 29.714 30.300 -0.731 0.000 0.856 183 R HN 0.346 nan 8.270 nan 0.000 0.433 184 H N -0.536 118.279 119.070 -0.426 0.000 2.551 184 H HA 0.203 4.759 4.556 -0.000 0.000 0.271 184 H C 1.476 176.527 175.328 -0.463 0.000 0.984 184 H CA 0.556 56.284 56.048 -0.533 0.000 1.164 184 H CB 0.728 29.919 29.762 -0.952 0.000 1.437 184 H HN 0.153 nan 8.280 nan 0.000 0.550 185 L N -0.990 120.068 121.223 -0.274 0.000 2.803 185 L HA 0.071 4.410 4.340 -0.000 0.000 0.246 185 L C 2.287 179.115 176.870 -0.069 0.000 1.100 185 L CA 0.077 54.761 54.840 -0.260 0.000 0.919 185 L CB 0.057 41.881 42.059 -0.392 0.000 1.285 185 L HN 0.257 nan 8.230 nan 0.000 0.522 186 H N 0.884 119.899 119.070 -0.091 0.000 2.431 186 H HA -0.199 4.357 4.556 -0.001 0.000 0.297 186 H C 1.638 176.953 175.328 -0.022 0.000 1.115 186 H CA 2.101 58.134 56.048 -0.024 0.000 1.277 186 H CB 0.459 30.217 29.762 -0.007 0.000 1.372 186 H HN 0.236 nan 8.280 nan 0.000 0.516 187 T N -0.163 114.306 114.554 -0.142 0.000 2.701 187 T HA -0.189 4.160 4.350 -0.000 0.000 0.263 187 T C 1.531 176.141 174.700 -0.150 0.000 1.040 187 T CA 1.302 63.289 62.100 -0.188 0.000 1.147 187 T CB -0.722 68.097 68.868 -0.082 0.000 0.865 187 T HN 0.550 nan 8.240 nan 0.000 0.426 188 W N 2.120 123.254 121.300 -0.278 0.000 2.335 188 W HA -0.168 4.491 4.660 -0.001 0.000 0.311 188 W C 1.715 178.027 176.519 -0.346 0.000 1.213 188 W CA 0.885 58.047 57.345 -0.305 0.000 1.274 188 W CB -0.326 28.913 29.460 -0.368 0.000 1.148 188 W HN 0.053 nan 8.180 nan 0.000 0.498 189 I N 0.706 121.274 120.570 -0.003 0.000 2.091 189 I HA -0.376 3.794 4.170 -0.000 0.000 0.239 189 I C 2.478 178.457 176.117 -0.230 0.000 1.061 189 I CA 1.755 62.975 61.300 -0.133 0.000 1.317 189 I CB -1.897 36.027 38.000 -0.127 0.000 1.031 189 I HN 0.189 nan 8.210 nan 0.000 0.401 190 Q N 0.700 120.347 119.800 -0.255 0.000 2.002 190 Q HA -0.213 4.126 4.340 -0.000 0.000 0.204 190 Q C 1.942 177.803 176.000 -0.232 0.000 0.988 190 Q CA 1.620 57.292 55.803 -0.218 0.000 0.843 190 Q CB -0.692 27.875 28.738 -0.284 0.000 0.908 190 Q HN 0.506 nan 8.270 nan 0.000 0.420 191 D N 0.705 120.930 120.400 -0.291 0.000 2.190 191 D HA -0.120 4.519 4.640 -0.000 0.000 0.200 191 D C 0.842 176.911 176.300 -0.386 0.000 0.992 191 D CA 0.863 54.682 54.000 -0.302 0.000 0.854 191 D CB -0.223 40.388 40.800 -0.314 0.000 0.936 191 D HN 0.234 nan 8.370 nan 0.000 0.462 192 N N -0.744 117.610 118.700 -0.575 0.000 2.320 192 N HA 0.184 4.923 4.740 -0.000 0.000 0.237 192 N C 0.913 176.278 175.510 -0.242 0.000 1.129 192 N CA 0.487 53.158 53.050 -0.631 0.000 0.854 192 N CB 1.427 38.991 38.487 -1.539 0.000 1.083 192 N HN 0.208 nan 8.380 nan 0.000 0.504 193 G N 0.043 108.767 108.800 -0.126 0.000 2.195 193 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.224 193 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.224 193 G C 0.565 175.506 174.900 0.068 0.000 0.990 193 G CA 0.128 45.231 45.100 0.005 0.000 0.639 193 G HN 0.727 nan 8.290 nan 0.000 0.514 194 G N -1.239 107.600 108.800 0.065 0.000 2.645 194 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.239 194 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.239 194 G C 0.690 175.673 174.900 0.139 0.000 1.331 194 G CA 0.649 45.802 45.100 0.087 0.000 0.890 194 G HN 0.977 nan 8.290 nan 0.000 0.572 195 W N -0.305 121.131 121.300 0.227 0.000 2.418 195 W HA 0.117 4.778 4.660 0.001 0.000 0.292 195 W C 2.485 179.032 176.519 0.046 0.000 1.213 195 W CA 1.093 58.523 57.345 0.142 0.000 1.283 195 W CB -0.038 29.494 29.460 0.120 0.000 1.119 195 W HN 0.537 nan 8.180 nan 0.000 0.542 196 D N 0.160 120.710 120.400 0.249 0.000 2.182 196 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 196 D C 2.165 178.495 176.300 0.050 0.000 0.986 196 D CA 1.681 55.754 54.000 0.121 0.000 0.847 196 D CB -0.817 40.037 40.800 0.090 0.000 0.942 196 D HN 0.124 nan 8.370 nan 0.000 0.467 197 A N 0.801 123.655 122.820 0.057 0.000 1.865 197 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 197 A C 2.132 179.648 177.584 -0.114 0.000 1.191 197 A CA 1.329 53.380 52.037 0.023 0.000 0.623 197 A CB -1.119 17.960 19.000 0.133 0.000 0.826 197 A HN 0.260 nan 8.150 nan 0.000 0.444 198 F N 1.071 120.708 119.950 -0.522 0.000 2.095 198 F HA -0.165 4.361 4.527 -0.001 0.000 0.298 198 F C 2.177 177.798 175.800 -0.297 0.000 1.104 198 F CA 2.027 59.528 58.000 -0.833 0.000 1.232 198 F CB -0.542 37.654 39.000 -1.340 0.000 0.987 198 F HN 0.010 nan 8.300 nan 0.000 0.475 199 V N 0.251 120.024 119.914 -0.235 0.000 2.688 199 V HA -0.272 3.848 4.120 -0.000 0.000 0.256 199 V C 2.369 178.338 176.094 -0.209 0.000 1.084 199 V CA 2.211 64.372 62.300 -0.232 0.000 1.103 199 V CB -0.731 31.065 31.823 -0.045 0.000 0.688 199 V HN 0.443 nan 8.190 nan 0.000 0.480 200 E N -0.542 119.555 120.200 -0.172 0.000 2.216 200 E HA 0.006 4.355 4.350 -0.000 0.000 0.192 200 E C 2.123 178.641 176.600 -0.137 0.000 0.973 200 E CA 0.274 56.604 56.400 -0.117 0.000 0.851 200 E CB 0.230 29.893 29.700 -0.062 0.000 0.804 200 E HN 0.577 nan 8.360 nan 0.000 0.477 201 L N 0.139 121.255 121.223 -0.178 0.000 1.988 201 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 201 L C 2.389 179.146 176.870 -0.188 0.000 1.071 201 L CA 1.465 56.227 54.840 -0.131 0.000 0.744 201 L CB -0.390 41.619 42.059 -0.083 0.000 0.893 201 L HN 0.179 nan 8.230 nan 0.000 0.433 202 Y N 0.849 120.885 120.300 -0.440 0.000 2.483 202 Y HA -0.130 4.419 4.550 -0.001 0.000 0.291 202 Y C 2.138 177.889 175.900 -0.250 0.000 1.143 202 Y CA 0.956 58.822 58.100 -0.390 0.000 1.289 202 Y CB -0.631 37.410 38.460 -0.698 0.000 0.983 202 Y HN 0.302 nan 8.280 nan 0.000 0.556 203 G N 1.606 110.301 108.800 -0.175 0.000 2.681 203 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.220 203 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.220 203 G C -0.477 174.326 174.900 -0.162 0.000 1.210 203 G CA 1.176 46.203 45.100 -0.122 0.000 0.783 203 G HN 0.407 nan 8.290 nan 0.000 0.609 204 P HA 0.085 nan 4.420 nan 0.000 0.242 204 P C 0.828 177.986 177.300 -0.237 0.000 1.198 204 P CA 0.957 63.955 63.100 -0.170 0.000 0.756 204 P CB 0.232 31.855 31.700 -0.128 0.000 0.911 205 S N -1.508 113.935 115.700 -0.428 0.000 2.539 205 S HA 0.249 4.719 4.470 -0.000 0.000 0.221 205 S C 1.022 175.464 174.600 -0.264 0.000 0.987 205 S CA -0.194 57.703 58.200 -0.504 0.000 0.929 205 S CB -0.053 62.462 63.200 -1.141 0.000 0.832 205 S HN 0.134 nan 8.310 nan 0.000 0.492 206 M N 0.000 119.520 119.600 -0.134 0.000 2.572 206 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 206 M CA 0.000 55.320 55.300 0.033 0.000 0.988 206 M CB 0.000 32.653 32.600 0.088 0.000 1.302 206 M HN 0.000 nan 8.290 nan 0.000 0.411