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 1wdv_1_B DATA FIRST_RESID 3 DATA SEQUENCE EKVEEWIKAR GLTWRLLIXQ KPTRTVAEAA ALLGVSESEI VKTLIVLDNA DATA SEQUENCE GGVYAVVIPG DKRLNINSXK ELAGKPVRLA RANEVVELTG YPVGGVPPVA DATA SEQUENCE LPPNIVLVVD RILLSRKKVY GGGGRENALL EFSPRELVEA TGAVVADVSE 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.662 176.600 0.103 0.000 1.382 3 E CA 0.000 56.448 56.400 0.081 0.000 0.976 3 E CB 0.000 29.739 29.700 0.065 0.000 0.812 4 K N 1.198 121.671 120.400 0.122 0.000 2.032 4 K HA -0.070 4.251 4.320 0.001 0.000 0.209 4 K C 2.020 178.730 176.600 0.183 0.000 1.048 4 K CA 1.801 58.180 56.287 0.154 0.000 0.927 4 K CB -0.172 32.437 32.500 0.181 0.000 0.712 4 K HN -0.038 nan 8.250 nan 0.000 0.441 5 V N 1.603 121.611 119.914 0.156 0.000 2.427 5 V HA -0.217 3.903 4.120 0.001 0.000 0.248 5 V C 1.845 178.060 176.094 0.203 0.000 1.051 5 V CA 1.795 64.180 62.300 0.141 0.000 1.048 5 V CB -0.446 31.414 31.823 0.063 0.000 0.666 5 V HN 0.290 nan 8.190 nan 0.000 0.456 6 E N 0.248 120.542 120.200 0.157 0.000 2.077 6 E HA -0.221 4.129 4.350 0.001 0.000 0.193 6 E C 2.193 178.873 176.600 0.133 0.000 0.989 6 E CA 1.491 57.974 56.400 0.138 0.000 0.800 6 E CB -0.222 29.539 29.700 0.101 0.000 0.746 6 E HN 0.676 nan 8.360 nan 0.000 0.452 7 E N -0.573 119.709 120.200 0.136 0.000 2.106 7 E HA -0.187 4.164 4.350 0.001 0.000 0.192 7 E C 1.692 178.369 176.600 0.128 0.000 0.984 7 E CA 0.851 57.315 56.400 0.107 0.000 0.806 7 E CB -0.223 29.537 29.700 0.099 0.000 0.750 7 E HN 0.357 nan 8.360 nan 0.000 0.458 8 W N 1.353 122.655 121.300 0.004 0.000 2.358 8 W HA -0.143 4.518 4.660 0.001 0.000 0.303 8 W C 1.821 178.302 176.519 -0.064 0.000 1.208 8 W CA 1.358 58.694 57.345 -0.015 0.000 1.274 8 W CB -0.085 29.382 29.460 0.012 0.000 1.138 8 W HN -0.055 nan 8.180 nan 0.000 0.515 9 I N 0.562 121.312 120.570 0.301 0.000 2.179 9 I HA -0.347 3.824 4.170 0.001 0.000 0.242 9 I C 2.541 178.587 176.117 -0.119 0.000 1.088 9 I CA 1.881 63.222 61.300 0.069 0.000 1.357 9 I CB -0.726 37.356 38.000 0.136 0.000 1.051 9 I HN -0.063 nan 8.210 nan 0.000 0.409 10 K N 1.307 121.677 120.400 -0.051 0.000 2.097 10 K HA -0.166 4.155 4.320 0.001 0.000 0.206 10 K C 2.094 178.613 176.600 -0.134 0.000 1.049 10 K CA 1.400 57.641 56.287 -0.077 0.000 0.933 10 K CB -0.091 32.392 32.500 -0.028 0.000 0.717 10 K HN 0.304 nan 8.250 nan 0.000 0.442 11 A N 0.937 123.654 122.820 -0.171 0.000 2.121 11 A HA -0.087 4.234 4.320 0.001 0.000 0.218 11 A C 1.622 179.034 177.584 -0.288 0.000 1.154 11 A CA 1.084 52.992 52.037 -0.215 0.000 0.679 11 A CB -0.175 18.679 19.000 -0.244 0.000 0.795 11 A HN 0.322 nan 8.150 nan 0.000 0.458 12 R N -1.869 118.411 120.500 -0.367 0.000 2.472 12 R HA 0.280 4.621 4.340 0.001 0.000 0.279 12 R C 1.018 177.142 176.300 -0.292 0.000 0.953 12 R CA 0.432 56.298 56.100 -0.389 0.000 1.088 12 R CB 0.309 30.243 30.300 -0.610 0.000 1.197 12 R HN 0.540 nan 8.270 nan 0.000 0.536 13 G N 1.868 110.529 108.800 -0.232 0.000 2.225 13 G HA2 -0.292 3.668 3.960 0.001 0.000 0.267 13 G HA3 -0.292 3.668 3.960 0.001 0.000 0.267 13 G C 0.084 174.858 174.900 -0.210 0.000 1.024 13 G CA 0.148 45.142 45.100 -0.178 0.000 0.784 13 G HN 0.162 nan 8.290 nan 0.000 0.507 14 L N -0.463 120.574 121.223 -0.310 0.000 2.466 14 L HA 0.533 4.874 4.340 0.001 0.000 0.257 14 L C 1.954 178.661 176.870 -0.270 0.000 1.189 14 L CA 0.293 54.869 54.840 -0.441 0.000 0.813 14 L CB 1.017 42.532 42.059 -0.906 0.000 1.118 14 L HN 0.324 nan 8.230 nan 0.000 0.471 15 T N -4.071 110.361 114.554 -0.203 0.000 3.092 15 T HA 0.110 4.461 4.350 0.001 0.000 0.258 15 T C 0.087 174.901 174.700 0.190 0.000 1.031 15 T CA -0.575 61.532 62.100 0.012 0.000 0.925 15 T CB -0.051 68.851 68.868 0.058 0.000 1.036 15 T HN 0.201 nan 8.240 nan 0.000 0.544 16 W N 3.356 124.707 121.300 0.085 0.000 2.231 16 W HA 0.339 4.999 4.660 0.001 0.000 0.341 16 W C 0.636 177.207 176.519 0.087 0.000 1.298 16 W CA -1.382 56.023 57.345 0.100 0.000 1.266 16 W CB -0.102 29.440 29.460 0.138 0.000 1.172 16 W HN 0.163 nan 8.180 nan 0.000 0.568 17 R N 2.534 123.222 120.500 0.312 0.000 2.474 17 R HA 0.560 4.901 4.340 0.001 0.000 0.295 17 R C -0.361 176.053 176.300 0.190 0.000 0.980 17 R CA -1.156 55.068 56.100 0.205 0.000 0.934 17 R CB 1.297 31.689 30.300 0.155 0.000 1.101 17 R HN 0.309 nan 8.270 nan 0.000 0.469 18 L N 4.318 125.636 121.223 0.157 0.000 2.275 18 L HA 0.395 4.736 4.340 0.001 0.000 0.288 18 L C -0.538 176.400 176.870 0.114 0.000 1.046 18 L CA -0.629 54.292 54.840 0.135 0.000 0.805 18 L CB 1.058 43.185 42.059 0.115 0.000 1.193 18 L HN 0.411 nan 8.230 nan 0.000 0.426 19 L N 5.393 126.684 121.223 0.115 0.000 2.265 19 L HA 0.469 4.810 4.340 0.001 0.000 0.289 19 L C 0.244 177.153 176.870 0.064 0.000 1.033 19 L CA -0.399 54.496 54.840 0.091 0.000 0.814 19 L CB 1.413 43.535 42.059 0.105 0.000 1.203 19 L HN 0.518 nan 8.230 nan 0.000 0.423 23 K N 0.146 120.546 120.400 -0.000 0.000 2.548 23 K HA 0.634 4.955 4.320 0.001 0.000 0.282 23 K C -3.153 173.449 176.600 0.003 0.000 1.006 23 K CA -1.940 54.348 56.287 0.002 0.000 0.892 23 K CB 1.366 33.866 32.500 -0.001 0.000 1.499 23 K HN -0.314 nan 8.250 nan 0.000 0.433 24 P HA 0.069 nan 4.420 nan 0.000 0.264 24 P C -1.139 176.163 177.300 0.003 0.000 1.193 24 P CA 0.071 63.176 63.100 0.008 0.000 0.763 24 P CB 0.467 32.173 31.700 0.010 0.000 0.810 25 T N 3.520 118.076 114.554 0.003 0.000 2.892 25 T HA 0.324 4.675 4.350 0.001 0.000 0.311 25 T C 0.550 175.251 174.700 0.001 0.000 1.033 25 T CA -0.671 61.427 62.100 -0.003 0.000 0.991 25 T CB 0.650 69.512 68.868 -0.010 0.000 0.981 25 T HN 0.410 nan 8.240 nan 0.000 0.457 26 R N 0.503 121.003 120.500 0.001 0.000 2.572 26 R HA 0.371 4.712 4.340 0.001 0.000 0.370 26 R C 0.192 176.492 176.300 0.001 0.000 1.005 26 R CA -0.598 55.505 56.100 0.004 0.000 1.146 26 R CB 0.561 30.866 30.300 0.009 0.000 1.390 26 R HN 0.380 nan 8.270 nan 0.000 0.553 27 T N -0.064 114.488 114.554 -0.003 0.000 2.876 27 T HA 0.274 4.625 4.350 0.001 0.000 0.289 27 T C 1.147 175.842 174.700 -0.008 0.000 1.014 27 T CA -0.636 61.461 62.100 -0.005 0.000 0.986 27 T CB 2.100 70.965 68.868 -0.006 0.000 1.021 27 T HN -0.070 nan 8.240 nan 0.000 0.458 28 V N 3.742 123.652 119.914 -0.007 0.000 2.282 28 V HA -0.178 3.943 4.120 0.001 0.000 0.249 28 V C 2.827 178.911 176.094 -0.017 0.000 1.057 28 V CA 2.551 64.846 62.300 -0.009 0.000 1.032 28 V CB -1.125 30.694 31.823 -0.006 0.000 0.645 28 V HN 1.006 nan 8.190 nan 0.000 0.447 29 A N -0.344 122.467 122.820 -0.016 0.000 1.883 29 A HA -0.290 4.031 4.320 0.001 0.000 0.217 29 A C 2.170 179.738 177.584 -0.026 0.000 1.186 29 A CA 2.159 54.184 52.037 -0.020 0.000 0.624 29 A CB -0.547 18.443 19.000 -0.015 0.000 0.822 29 A HN 0.655 nan 8.150 nan 0.000 0.444 30 E N -0.320 119.865 120.200 -0.024 0.000 2.051 30 E HA -0.117 4.234 4.350 0.001 0.000 0.192 30 E C 2.366 178.940 176.600 -0.042 0.000 0.991 30 E CA 1.005 57.388 56.400 -0.028 0.000 0.799 30 E CB -0.333 29.355 29.700 -0.021 0.000 0.748 30 E HN 0.624 nan 8.360 nan 0.000 0.449 31 A N 1.605 124.398 122.820 -0.044 0.000 1.883 31 A HA -0.154 4.167 4.320 0.001 0.000 0.217 31 A C 2.432 179.955 177.584 -0.101 0.000 1.186 31 A CA 1.861 53.856 52.037 -0.069 0.000 0.624 31 A CB -0.809 18.162 19.000 -0.048 0.000 0.822 31 A HN 0.301 nan 8.150 nan 0.000 0.444 32 A N -0.342 122.433 122.820 -0.075 0.000 1.972 32 A HA 0.160 4.481 4.320 0.001 0.000 0.219 32 A C 2.468 180.003 177.584 -0.082 0.000 1.169 32 A CA 2.106 54.094 52.037 -0.082 0.000 0.635 32 A CB -0.922 18.049 19.000 -0.048 0.000 0.810 32 A HN 1.036 nan 8.150 nan 0.000 0.446 33 A N -0.199 122.582 122.820 -0.064 0.000 1.855 33 A HA -0.015 4.305 4.320 0.001 0.000 0.215 33 A C 2.179 179.722 177.584 -0.068 0.000 1.191 33 A CA 1.434 53.438 52.037 -0.055 0.000 0.613 33 A CB -0.639 18.337 19.000 -0.041 0.000 0.829 33 A HN 0.453 nan 8.150 nan 0.000 0.442 34 L N -0.747 120.430 121.223 -0.077 0.000 2.012 34 L HA -0.190 4.151 4.340 0.001 0.000 0.210 34 L C 2.500 179.302 176.870 -0.114 0.000 1.073 34 L CA 1.298 56.088 54.840 -0.083 0.000 0.748 34 L CB -0.469 41.542 42.059 -0.081 0.000 0.891 34 L HN 0.364 nan 8.230 nan 0.000 0.431 35 L N -0.547 120.571 121.223 -0.175 0.000 2.291 35 L HA 0.024 4.365 4.340 0.001 0.000 0.214 35 L C 1.343 178.112 176.870 -0.168 0.000 1.120 35 L CA 0.600 55.290 54.840 -0.250 0.000 0.799 35 L CB -0.650 41.115 42.059 -0.489 0.000 0.925 35 L HN 0.504 nan 8.230 nan 0.000 0.446 36 G N 1.006 109.735 108.800 -0.117 0.000 2.295 36 G HA2 -0.207 3.754 3.960 0.001 0.000 0.287 36 G HA3 -0.207 3.754 3.960 0.001 0.000 0.287 36 G C 0.024 174.884 174.900 -0.066 0.000 1.055 36 G CA 0.362 45.417 45.100 -0.075 0.000 0.922 36 G HN 0.309 nan 8.290 nan 0.000 0.503 37 V N -3.442 116.425 119.914 -0.078 0.000 3.126 37 V HA 0.933 5.053 4.120 0.001 0.000 0.314 37 V C 0.768 176.844 176.094 -0.030 0.000 1.138 37 V CA -0.314 61.961 62.300 -0.041 0.000 1.034 37 V CB 1.481 33.289 31.823 -0.024 0.000 1.075 37 V HN 1.158 nan 8.190 nan 0.000 0.442 38 S N -0.340 115.353 115.700 -0.012 0.000 2.585 38 S HA 0.172 4.643 4.470 0.001 0.000 0.273 38 S C 0.930 175.523 174.600 -0.011 0.000 1.339 38 S CA 0.302 58.494 58.200 -0.013 0.000 1.028 38 S CB 0.586 63.780 63.200 -0.010 0.000 0.906 38 S HN 0.889 nan 8.310 nan 0.000 0.528 39 E N 1.577 121.769 120.200 -0.014 0.000 2.265 39 E HA -0.111 4.239 4.350 0.001 0.000 0.196 39 E C 1.852 178.448 176.600 -0.008 0.000 0.996 39 E CA 1.208 57.601 56.400 -0.012 0.000 0.832 39 E CB -0.098 29.594 29.700 -0.013 0.000 0.756 39 E HN 0.802 nan 8.360 nan 0.000 0.491 40 S N 0.232 115.925 115.700 -0.010 0.000 2.555 40 S HA -0.057 4.413 4.470 0.001 0.000 0.230 40 S C 1.397 175.984 174.600 -0.021 0.000 0.978 40 S CA 0.503 58.693 58.200 -0.016 0.000 0.934 40 S CB 0.038 63.227 63.200 -0.018 0.000 0.766 40 S HN 0.217 nan 8.310 nan 0.000 0.533 41 E N 0.170 120.368 120.200 -0.003 0.000 2.472 41 E HA 0.246 4.596 4.350 0.001 0.000 0.196 41 E C -0.227 176.404 176.600 0.053 0.000 1.033 41 E CA -0.166 56.239 56.400 0.009 0.000 0.886 41 E CB 0.311 30.048 29.700 0.063 0.000 0.944 41 E HN 0.467 nan 8.360 nan 0.000 0.492 42 I N 1.837 122.432 120.570 0.042 0.000 2.566 42 I HA 0.205 4.376 4.170 0.001 0.000 0.303 42 I C 0.390 176.514 176.117 0.011 0.000 0.983 42 I CA -0.964 60.370 61.300 0.058 0.000 1.235 42 I CB 1.262 39.282 38.000 0.033 0.000 1.386 42 I HN -0.237 nan 8.210 nan 0.000 0.494 43 V N 2.128 122.055 119.914 0.022 0.000 2.864 43 V HA 0.644 4.765 4.120 0.001 0.000 0.314 43 V C -0.493 175.617 176.094 0.028 0.000 1.073 43 V CA -1.027 61.284 62.300 0.020 0.000 0.956 43 V CB 2.178 34.030 31.823 0.048 0.000 1.023 43 V HN 0.663 nan 8.190 nan 0.000 0.435 44 K N 1.229 121.639 120.400 0.016 0.000 2.221 44 K HA 0.638 4.959 4.320 0.001 0.000 0.258 44 K C -0.776 175.824 176.600 0.000 0.000 0.944 44 K CA -0.502 55.788 56.287 0.005 0.000 0.823 44 K CB 2.092 34.592 32.500 0.001 0.000 1.113 44 K HN 0.845 nan 8.250 nan 0.000 0.431 45 T N 3.951 118.494 114.554 -0.018 0.000 2.781 45 T HA 0.330 4.681 4.350 0.001 0.000 0.305 45 T C -0.146 174.543 174.700 -0.018 0.000 1.001 45 T CA -0.563 61.519 62.100 -0.031 0.000 0.950 45 T CB 0.071 68.891 68.868 -0.081 0.000 0.955 45 T HN 0.241 nan 8.240 nan 0.000 0.471 46 L N 4.257 125.479 121.223 -0.002 0.000 2.307 46 L HA 0.537 4.878 4.340 0.001 0.000 0.282 46 L C -0.005 176.881 176.870 0.026 0.000 1.051 46 L CA -1.185 53.660 54.840 0.009 0.000 0.804 46 L CB 1.048 43.112 42.059 0.008 0.000 1.197 46 L HN 0.352 nan 8.230 nan 0.000 0.431 47 I N 3.720 124.309 120.570 0.032 0.000 2.342 47 I HA 0.327 4.498 4.170 0.001 0.000 0.291 47 I C 0.093 176.249 176.117 0.067 0.000 1.010 47 I CA -0.301 61.032 61.300 0.054 0.000 1.308 47 I CB 1.514 39.541 38.000 0.046 0.000 1.400 47 I HN 0.214 nan 8.210 nan 0.000 0.488 48 V N 7.376 127.358 119.914 0.114 0.000 2.604 48 V HA 0.519 4.639 4.120 0.001 0.000 0.305 48 V C -0.041 176.179 176.094 0.210 0.000 1.043 48 V CA -0.699 61.671 62.300 0.116 0.000 0.888 48 V CB 2.621 34.478 31.823 0.057 0.000 0.995 48 V HN 0.439 nan 8.190 nan 0.000 0.429 49 L N 3.963 125.274 121.223 0.145 0.000 2.341 49 L HA 0.613 4.954 4.340 0.001 0.000 0.278 49 L C -0.489 176.474 176.870 0.154 0.000 1.005 49 L CA -0.737 54.198 54.840 0.159 0.000 0.818 49 L CB 1.980 44.090 42.059 0.085 0.000 1.259 49 L HN 0.796 nan 8.230 nan 0.000 0.418 50 D N 0.571 121.102 120.400 0.219 0.000 2.432 50 D HA 0.082 4.723 4.640 0.001 0.000 0.258 50 D C 0.562 176.917 176.300 0.092 0.000 1.146 50 D CA -0.697 53.397 54.000 0.156 0.000 1.015 50 D CB 0.499 41.438 40.800 0.231 0.000 1.107 50 D HN 0.510 nan 8.370 nan 0.000 0.529 51 N N -0.870 117.868 118.700 0.063 0.000 2.434 51 N HA 0.058 4.799 4.740 0.001 0.000 0.196 51 N C 0.150 175.683 175.510 0.039 0.000 1.183 51 N CA 0.051 53.127 53.050 0.043 0.000 0.849 51 N CB 0.023 38.528 38.487 0.030 0.000 0.992 51 N HN 0.453 nan 8.380 nan 0.000 0.460 52 A N -1.173 121.675 122.820 0.048 0.000 2.606 52 A HA 0.665 4.986 4.320 0.001 0.000 0.290 52 A C 1.310 178.910 177.584 0.027 0.000 1.174 52 A CA -0.054 52.004 52.037 0.035 0.000 0.958 52 A CB -0.363 18.659 19.000 0.037 0.000 1.194 52 A HN 0.448 nan 8.150 nan 0.000 0.526 53 G N -1.023 107.795 108.800 0.029 0.000 2.195 53 G HA2 -0.058 3.902 3.960 0.001 0.000 0.246 53 G HA3 -0.058 3.902 3.960 0.001 0.000 0.246 53 G C 0.807 175.702 174.900 -0.008 0.000 0.984 53 G CA 0.153 45.260 45.100 0.012 0.000 0.633 53 G HN 1.552 nan 8.290 nan 0.000 0.525 54 G N -0.502 108.297 108.800 -0.001 0.000 2.442 54 G HA2 0.591 4.552 3.960 0.001 0.000 0.249 54 G HA3 0.591 4.552 3.960 0.001 0.000 0.249 54 G C -0.214 174.608 174.900 -0.129 0.000 1.263 54 G CA 0.438 45.474 45.100 -0.108 0.000 0.846 54 G HN 1.039 nan 8.290 nan 0.000 0.555 55 V N 2.350 122.079 119.914 -0.309 0.000 2.604 55 V HA 0.534 4.654 4.120 0.001 0.000 0.305 55 V C -1.078 174.779 176.094 -0.394 0.000 1.043 55 V CA -0.715 61.479 62.300 -0.176 0.000 0.888 55 V CB 1.366 33.139 31.823 -0.084 0.000 0.995 55 V HN 0.670 nan 8.190 nan 0.000 0.429 56 Y N 1.570 121.874 120.300 0.006 0.000 2.512 56 Y HA 0.790 5.341 4.550 0.001 0.000 0.348 56 Y C 0.203 176.102 175.900 -0.003 0.000 0.990 56 Y CA -0.981 57.121 58.100 0.004 0.000 1.033 56 Y CB 2.207 40.670 38.460 0.004 0.000 1.259 56 Y HN 0.693 nan 8.280 nan 0.000 0.461 57 A N 2.122 125.023 122.820 0.136 0.000 2.273 57 A HA 0.741 5.062 4.320 0.001 0.000 0.315 57 A C -1.434 176.189 177.584 0.065 0.000 1.256 57 A CA -0.670 51.404 52.037 0.062 0.000 0.851 57 A CB 0.266 19.267 19.000 0.001 0.000 1.172 57 A HN 0.516 nan 8.150 nan 0.000 0.508 58 V N 3.859 123.803 119.914 0.049 0.000 2.357 58 V HA 0.285 4.406 4.120 0.001 0.000 0.284 58 V C -0.079 176.023 176.094 0.014 0.000 1.018 58 V CA -0.578 61.741 62.300 0.033 0.000 0.841 58 V CB 1.342 33.175 31.823 0.018 0.000 0.991 58 V HN 0.592 nan 8.190 nan 0.000 0.437 59 V N 7.314 127.238 119.914 0.016 0.000 2.385 59 V HA 0.497 4.618 4.120 0.001 0.000 0.269 59 V C 0.083 176.189 176.094 0.021 0.000 1.043 59 V CA -0.101 62.212 62.300 0.022 0.000 0.906 59 V CB 0.785 32.634 31.823 0.043 0.000 0.995 59 V HN 0.824 nan 8.190 nan 0.000 0.467 60 I N 3.312 123.889 120.570 0.013 0.000 3.145 60 I HA 0.776 4.946 4.170 0.001 0.000 0.313 60 I C -2.891 173.225 176.117 -0.002 0.000 1.122 60 I CA -3.155 58.146 61.300 0.003 0.000 0.987 60 I CB 2.545 40.543 38.000 -0.003 0.000 1.236 60 I HN 0.288 nan 8.210 nan 0.000 0.453 61 P HA 0.140 nan 4.420 nan 0.000 0.269 61 P C 0.750 178.045 177.300 -0.009 0.000 1.209 61 P CA 0.029 63.120 63.100 -0.016 0.000 0.776 61 P CB 0.899 32.588 31.700 -0.019 0.000 0.876 62 G N 2.242 111.037 108.800 -0.008 0.000 2.448 62 G HA2 -0.219 3.742 3.960 0.001 0.000 0.219 62 G HA3 -0.219 3.742 3.960 0.001 0.000 0.219 62 G C 0.739 175.635 174.900 -0.007 0.000 1.127 62 G CA 0.592 45.689 45.100 -0.004 0.000 0.766 62 G HN 0.602 nan 8.290 nan 0.000 0.552 63 D N -0.738 119.657 120.400 -0.009 0.000 2.328 63 D HA 0.110 4.751 4.640 0.001 0.000 0.221 63 D C 0.804 177.098 176.300 -0.009 0.000 1.072 63 D CA 0.172 54.167 54.000 -0.009 0.000 0.850 63 D CB 0.311 41.104 40.800 -0.011 0.000 0.922 63 D HN 0.051 nan 8.370 nan 0.000 0.516 64 K N 0.342 120.737 120.400 -0.009 0.000 2.312 64 K HA 0.578 4.898 4.320 0.001 0.000 0.236 64 K C 0.419 177.014 176.600 -0.008 0.000 1.079 64 K CA -0.715 55.567 56.287 -0.009 0.000 0.900 64 K CB 2.158 34.652 32.500 -0.010 0.000 1.297 64 K HN 0.168 nan 8.250 nan 0.000 0.498 65 R N -0.378 120.116 120.500 -0.009 0.000 2.836 65 R HA 0.493 4.833 4.340 0.001 0.000 0.269 65 R C -0.875 175.418 176.300 -0.011 0.000 1.010 65 R CA -0.947 55.148 56.100 -0.009 0.000 0.930 65 R CB 0.559 30.854 30.300 -0.008 0.000 1.218 65 R HN 0.327 nan 8.270 nan 0.000 0.473 66 L N 2.016 123.231 121.223 -0.012 0.000 2.455 66 L HA 0.169 4.510 4.340 0.001 0.000 0.272 66 L C -0.309 176.549 176.870 -0.020 0.000 1.174 66 L CA 0.215 55.044 54.840 -0.017 0.000 0.869 66 L CB 0.541 42.588 42.059 -0.019 0.000 1.130 66 L HN 0.698 nan 8.230 nan 0.000 0.474 67 N N 5.752 124.438 118.700 -0.024 0.000 2.439 67 N HA 0.035 4.776 4.740 0.001 0.000 0.243 67 N C 1.004 176.495 175.510 -0.032 0.000 1.088 67 N CA -0.284 52.752 53.050 -0.024 0.000 0.940 67 N CB 0.455 38.929 38.487 -0.023 0.000 1.180 67 N HN 0.630 nan 8.380 nan 0.000 0.505 68 I N 3.106 123.658 120.570 -0.029 0.000 2.163 68 I HA -0.281 3.890 4.170 0.001 0.000 0.243 68 I C 2.172 178.266 176.117 -0.039 0.000 1.085 68 I CA 1.015 62.293 61.300 -0.035 0.000 1.347 68 I CB -0.901 37.084 38.000 -0.026 0.000 1.044 68 I HN 0.703 nan 8.210 nan 0.000 0.408 69 N N 0.390 119.072 118.700 -0.030 0.000 2.104 69 N HA -0.127 4.613 4.740 0.001 0.000 0.190 69 N C 1.089 176.578 175.510 -0.035 0.000 1.024 69 N CA 0.785 53.818 53.050 -0.028 0.000 0.853 69 N CB 0.270 38.744 38.487 -0.021 0.000 1.008 69 N HN 0.231 nan 8.380 nan 0.000 0.424 73 E N 1.350 121.521 120.200 -0.048 0.000 2.110 73 E HA -0.173 4.178 4.350 0.001 0.000 0.193 73 E C 1.815 178.393 176.600 -0.036 0.000 0.988 73 E CA 1.434 57.814 56.400 -0.033 0.000 0.804 73 E CB 0.055 29.740 29.700 -0.025 0.000 0.745 73 E HN 0.188 nan 8.360 nan 0.000 0.458 74 L N 0.962 122.150 121.223 -0.058 0.000 2.027 74 L HA -0.101 4.239 4.340 0.001 0.000 0.206 74 L C 2.220 179.056 176.870 -0.057 0.000 1.074 74 L CA 1.960 56.765 54.840 -0.057 0.000 0.745 74 L CB -0.463 41.546 42.059 -0.083 0.000 0.898 74 L HN 0.039 nan 8.230 nan 0.000 0.433 75 A N -1.096 121.653 122.820 -0.119 0.000 2.014 75 A HA 0.205 4.526 4.320 0.001 0.000 0.218 75 A C 1.892 179.482 177.584 0.011 0.000 1.163 75 A CA 1.026 53.014 52.037 -0.081 0.000 0.652 75 A CB -1.013 17.862 19.000 -0.209 0.000 0.808 75 A HN 0.878 nan 8.150 nan 0.000 0.449 76 G N -1.308 107.487 108.800 -0.009 0.000 2.155 76 G HA2 -0.268 3.693 3.960 0.001 0.000 0.257 76 G HA3 -0.268 3.693 3.960 0.001 0.000 0.257 76 G C 0.103 175.011 174.900 0.014 0.000 0.983 76 G CA 0.885 45.989 45.100 0.008 0.000 0.676 76 G HN 0.708 nan 8.290 nan 0.000 0.528 77 K N -0.713 119.693 120.400 0.009 0.000 2.556 77 K HA 0.479 4.799 4.320 0.001 0.000 0.274 77 K C -3.158 173.445 176.600 0.003 0.000 0.966 77 K CA -2.285 54.012 56.287 0.018 0.000 0.865 77 K CB 2.200 34.727 32.500 0.045 0.000 1.444 77 K HN -0.114 nan 8.250 nan 0.000 0.433 78 P HA -0.008 nan 4.420 nan 0.000 0.265 78 P C -0.887 176.414 177.300 0.003 0.000 1.193 78 P CA -0.349 62.752 63.100 0.001 0.000 0.765 78 P CB 0.558 32.262 31.700 0.007 0.000 0.823 79 V N 1.125 121.031 119.914 -0.014 0.000 3.102 79 V HA 0.901 5.022 4.120 0.001 0.000 0.312 79 V C -0.611 175.478 176.094 -0.008 0.000 1.135 79 V CA -1.122 61.169 62.300 -0.014 0.000 1.022 79 V CB 2.523 34.301 31.823 -0.075 0.000 1.056 79 V HN 0.674 nan 8.190 nan 0.000 0.436 80 R N 1.525 122.028 120.500 0.005 0.000 2.710 80 R HA 0.702 5.042 4.340 0.001 0.000 0.270 80 R C -1.720 174.589 176.300 0.015 0.000 1.021 80 R CA -1.031 55.073 56.100 0.007 0.000 0.889 80 R CB 1.746 32.053 30.300 0.012 0.000 1.243 80 R HN 0.704 nan 8.270 nan 0.000 0.464 81 L N 1.793 123.022 121.223 0.010 0.000 2.426 81 L HA 0.380 4.721 4.340 0.001 0.000 0.271 81 L C 0.651 177.535 176.870 0.023 0.000 1.169 81 L CA -0.376 54.474 54.840 0.016 0.000 0.836 81 L CB 1.135 43.200 42.059 0.009 0.000 1.112 81 L HN 0.861 nan 8.230 nan 0.000 0.465 82 A N 4.765 127.604 122.820 0.031 0.000 2.425 82 A HA 0.378 4.698 4.320 0.001 0.000 0.249 82 A C 0.193 177.791 177.584 0.023 0.000 1.084 82 A CA -0.341 51.714 52.037 0.031 0.000 0.781 82 A CB 0.245 19.268 19.000 0.037 0.000 1.019 82 A HN 0.786 nan 8.150 nan 0.000 0.490 83 R N 1.370 121.882 120.500 0.020 0.000 2.649 83 R HA 0.409 4.750 4.340 0.001 0.000 0.270 83 R C 1.527 177.838 176.300 0.018 0.000 1.105 83 R CA 0.030 56.139 56.100 0.016 0.000 1.193 83 R CB 0.392 30.701 30.300 0.014 0.000 1.120 83 R HN 0.792 nan 8.270 nan 0.000 0.561 84 A N 1.890 124.719 122.820 0.016 0.000 1.903 84 A HA -0.283 4.038 4.320 0.001 0.000 0.219 84 A C 1.793 179.388 177.584 0.018 0.000 1.191 84 A CA 2.166 54.214 52.037 0.017 0.000 0.638 84 A CB -0.872 18.137 19.000 0.014 0.000 0.823 84 A HN 0.930 nan 8.150 nan 0.000 0.451 85 N N 0.206 118.915 118.700 0.015 0.000 2.166 85 N HA -0.195 4.546 4.740 0.001 0.000 0.186 85 N C 1.356 176.874 175.510 0.015 0.000 1.019 85 N CA 1.716 54.774 53.050 0.013 0.000 0.856 85 N CB -0.705 37.788 38.487 0.010 0.000 0.993 85 N HN 0.708 nan 8.380 nan 0.000 0.426 86 E N 0.518 120.729 120.200 0.017 0.000 2.106 86 E HA -0.039 4.312 4.350 0.001 0.000 0.192 86 E C 2.122 178.737 176.600 0.025 0.000 0.984 86 E CA 0.792 57.204 56.400 0.019 0.000 0.806 86 E CB 0.057 29.770 29.700 0.022 0.000 0.750 86 E HN 0.122 nan 8.360 nan 0.000 0.458 87 V N 1.045 120.976 119.914 0.029 0.000 2.295 87 V HA -0.249 3.872 4.120 0.001 0.000 0.246 87 V C 2.343 178.464 176.094 0.045 0.000 1.049 87 V CA 1.427 63.750 62.300 0.039 0.000 1.024 87 V CB -0.412 31.434 31.823 0.039 0.000 0.648 87 V HN 0.135 nan 8.190 nan 0.000 0.447 88 V N 0.127 120.062 119.914 0.035 0.000 2.295 88 V HA -0.278 3.842 4.120 0.001 0.000 0.246 88 V C 2.410 178.511 176.094 0.012 0.000 1.049 88 V CA 2.256 64.572 62.300 0.027 0.000 1.024 88 V CB -0.782 31.051 31.823 0.017 0.000 0.648 88 V HN 0.644 nan 8.190 nan 0.000 0.447 89 E N 0.242 120.448 120.200 0.010 0.000 2.077 89 E HA -0.197 4.154 4.350 0.001 0.000 0.193 89 E C 2.161 178.763 176.600 0.003 0.000 0.989 89 E CA 1.370 57.771 56.400 0.002 0.000 0.800 89 E CB -0.233 29.469 29.700 0.004 0.000 0.746 89 E HN 0.500 nan 8.360 nan 0.000 0.452 90 L N 0.439 121.671 121.223 0.014 0.000 2.270 90 L HA -0.042 4.299 4.340 0.001 0.000 0.210 90 L C 2.621 179.507 176.870 0.027 0.000 1.104 90 L CA 1.377 56.227 54.840 0.016 0.000 0.804 90 L CB -0.230 41.840 42.059 0.020 0.000 0.937 90 L HN 0.295 nan 8.230 nan 0.000 0.450 91 T N -5.052 109.532 114.554 0.051 0.000 3.000 91 T HA 0.235 4.585 4.350 0.001 0.000 0.248 91 T C 1.495 176.219 174.700 0.040 0.000 1.034 91 T CA 0.574 62.740 62.100 0.110 0.000 1.060 91 T CB 0.761 69.755 68.868 0.210 0.000 0.983 91 T HN 0.333 nan 8.240 nan 0.000 0.482 92 G N 0.597 109.367 108.800 -0.050 0.000 2.143 92 G HA2 -0.200 3.760 3.960 0.001 0.000 0.249 92 G HA3 -0.200 3.760 3.960 0.001 0.000 0.249 92 G C -0.208 174.463 174.900 -0.382 0.000 0.981 92 G CA 0.281 45.247 45.100 -0.223 0.000 0.665 92 G HN 0.663 nan 8.290 nan 0.000 0.528 93 Y N 0.351 120.645 120.300 -0.010 0.000 2.536 93 Y HA 0.621 5.171 4.550 0.001 0.000 0.347 93 Y C -1.920 173.976 175.900 -0.007 0.000 1.000 93 Y CA -2.281 55.813 58.100 -0.010 0.000 1.051 93 Y CB 2.148 40.597 38.460 -0.018 0.000 1.259 93 Y HN -0.015 nan 8.280 nan 0.000 0.468 94 P HA 0.089 nan 4.420 nan 0.000 0.274 94 P C -0.561 176.784 177.300 0.075 0.000 1.237 94 P CA -0.205 62.947 63.100 0.088 0.000 0.793 94 P CB 1.212 32.953 31.700 0.069 0.000 0.977 95 V N 1.496 121.439 119.914 0.048 0.000 2.694 95 V HA 0.213 4.334 4.120 0.001 0.000 0.306 95 V C 1.839 177.948 176.094 0.026 0.000 1.054 95 V CA 1.728 64.049 62.300 0.034 0.000 1.161 95 V CB -0.552 31.286 31.823 0.024 0.000 0.916 95 V HN 1.083 nan 8.190 nan 0.000 0.490 96 G N 3.843 112.652 108.800 0.016 0.000 2.162 96 G HA2 -0.166 3.795 3.960 0.001 0.000 0.260 96 G HA3 -0.166 3.795 3.960 0.001 0.000 0.260 96 G C 0.653 175.555 174.900 0.003 0.000 0.976 96 G CA 0.239 45.343 45.100 0.007 0.000 0.655 96 G HN 1.624 nan 8.290 nan 0.000 0.533 97 G N -0.892 107.912 108.800 0.006 0.000 4.424 97 G HA2 0.514 4.475 3.960 0.001 0.000 0.287 97 G HA3 0.514 4.475 3.960 0.001 0.000 0.287 97 G C 0.017 174.872 174.900 -0.075 0.000 1.023 97 G CA 0.459 45.555 45.100 -0.005 0.000 0.790 97 G HN 0.905 nan 8.290 nan 0.000 0.468 98 V N 3.278 123.132 119.914 -0.100 0.000 2.455 98 V HA 0.309 4.430 4.120 0.001 0.000 0.273 98 V C -1.591 174.310 176.094 -0.322 0.000 1.045 98 V CA -1.438 60.728 62.300 -0.224 0.000 0.976 98 V CB 1.428 33.194 31.823 -0.096 0.000 0.993 98 V HN 0.196 nan 8.190 nan 0.000 0.475 99 P HA 0.329 nan 4.420 nan 0.000 0.278 99 P C -2.330 174.732 177.300 -0.397 0.000 1.258 99 P CA -1.996 60.833 63.100 -0.452 0.000 0.811 99 P CB 1.191 32.552 31.700 -0.565 0.000 1.063 100 P HA 0.000 nan 4.420 nan 0.000 0.245 100 P C 0.428 177.441 177.300 -0.477 0.000 1.206 100 P CA 0.682 63.543 63.100 -0.397 0.000 0.781 100 P CB 0.299 31.700 31.700 -0.499 0.000 0.994 101 V N -6.320 113.225 119.914 -0.616 0.000 3.156 101 V HA 0.856 4.977 4.120 0.001 0.000 0.310 101 V C 0.052 175.686 176.094 -0.766 0.000 1.234 101 V CA -1.008 60.725 62.300 -0.945 0.000 1.065 101 V CB 0.914 31.722 31.823 -1.693 0.000 1.088 101 V HN -0.031 nan 8.190 nan 0.000 0.451 102 A N 0.513 122.747 122.820 -0.976 0.000 2.869 102 A HA -0.125 4.196 4.320 0.001 0.000 0.280 102 A C -0.162 177.422 177.584 0.001 0.000 1.458 102 A CA 1.373 53.244 52.037 -0.277 0.000 0.776 102 A CB -2.521 16.441 19.000 -0.065 0.000 1.028 102 A HN 1.147 nan 8.150 nan 0.000 0.547 103 L N -0.953 120.244 121.223 -0.044 0.000 2.375 103 L HA 0.572 4.913 4.340 0.001 0.000 0.268 103 L C -1.527 175.394 176.870 0.085 0.000 1.058 103 L CA -2.461 52.425 54.840 0.078 0.000 0.803 103 L CB 0.546 42.604 42.059 -0.002 0.000 1.212 103 L HN 0.138 nan 8.230 nan 0.000 0.451 104 P HA 0.175 nan 4.420 nan 0.000 0.271 104 P C -2.485 174.839 177.300 0.040 0.000 1.244 104 P CA -0.759 62.371 63.100 0.050 0.000 0.793 104 P CB -0.210 31.507 31.700 0.027 0.000 0.984 105 P HA 0.073 nan 4.420 nan 0.000 0.271 105 P C -0.306 176.994 177.300 0.001 0.000 1.244 105 P CA 0.175 63.289 63.100 0.023 0.000 0.793 105 P CB 0.138 31.849 31.700 0.018 0.000 0.984 106 N N -1.239 117.453 118.700 -0.012 0.000 2.776 106 N HA -0.164 4.577 4.740 0.001 0.000 0.249 106 N C -0.886 174.583 175.510 -0.069 0.000 1.111 106 N CA 0.914 53.939 53.050 -0.041 0.000 0.711 106 N CB -1.842 36.623 38.487 -0.036 0.000 1.065 106 N HN 0.389 nan 8.380 nan 0.000 0.556 107 I N 0.350 120.886 120.570 -0.057 0.000 2.468 107 I HA 0.249 4.420 4.170 0.001 0.000 0.285 107 I C 0.118 176.192 176.117 -0.070 0.000 1.039 107 I CA -0.908 60.348 61.300 -0.074 0.000 1.074 107 I CB 2.139 40.122 38.000 -0.027 0.000 1.228 107 I HN -0.294 nan 8.210 nan 0.000 0.436 108 V N 6.743 126.575 119.914 -0.137 0.000 2.408 108 V HA 0.163 4.284 4.120 0.001 0.000 0.267 108 V C 0.104 176.229 176.094 0.051 0.000 1.047 108 V CA -0.439 61.822 62.300 -0.064 0.000 0.937 108 V CB 1.267 32.996 31.823 -0.157 0.000 0.999 108 V HN 0.404 nan 8.190 nan 0.000 0.472 109 L N 7.487 128.743 121.223 0.055 0.000 2.367 109 L HA 0.497 4.838 4.340 0.001 0.000 0.275 109 L C -0.227 176.698 176.870 0.091 0.000 1.129 109 L CA 0.668 55.544 54.840 0.060 0.000 0.839 109 L CB 1.242 43.323 42.059 0.037 0.000 1.133 109 L HN 0.442 nan 8.230 nan 0.000 0.453 110 V N 5.673 125.639 119.914 0.086 0.000 2.638 110 V HA 0.520 4.641 4.120 0.001 0.000 0.306 110 V C -0.620 175.503 176.094 0.049 0.000 1.052 110 V CA -0.731 61.614 62.300 0.075 0.000 0.885 110 V CB 1.993 33.861 31.823 0.074 0.000 0.999 110 V HN 0.504 nan 8.190 nan 0.000 0.424 111 V N 2.730 122.672 119.914 0.047 0.000 2.495 111 V HA 0.386 4.506 4.120 0.001 0.000 0.298 111 V C -0.306 175.806 176.094 0.030 0.000 1.031 111 V CA -0.638 61.688 62.300 0.044 0.000 0.871 111 V CB 1.988 33.848 31.823 0.062 0.000 0.988 111 V HN 0.945 nan 8.190 nan 0.000 0.432 112 D N 2.889 123.301 120.400 0.021 0.000 2.417 112 D HA 0.069 4.710 4.640 0.001 0.000 0.250 112 D C 1.278 177.582 176.300 0.008 0.000 1.166 112 D CA 0.200 54.205 54.000 0.008 0.000 0.881 112 D CB 0.860 41.660 40.800 0.001 0.000 1.164 112 D HN 0.530 nan 8.370 nan 0.000 0.467 113 R N 4.112 124.615 120.500 0.005 0.000 2.105 113 R HA -0.142 4.198 4.340 0.001 0.000 0.239 113 R C 2.143 178.442 176.300 -0.003 0.000 1.135 113 R CA 1.115 57.218 56.100 0.005 0.000 0.967 113 R CB -0.271 30.032 30.300 0.005 0.000 0.861 113 R HN 0.731 nan 8.270 nan 0.000 0.442 114 I N 0.806 121.371 120.570 -0.008 0.000 2.454 114 I HA -0.248 3.923 4.170 0.001 0.000 0.254 114 I C 1.490 177.592 176.117 -0.026 0.000 1.156 114 I CA 1.144 62.435 61.300 -0.015 0.000 1.433 114 I CB 0.077 38.067 38.000 -0.017 0.000 1.082 114 I HN 0.321 nan 8.210 nan 0.000 0.432 115 L N 0.309 121.516 121.223 -0.027 0.000 2.275 115 L HA -0.182 4.159 4.340 0.001 0.000 0.215 115 L C 2.286 179.123 176.870 -0.055 0.000 1.119 115 L CA 0.764 55.574 54.840 -0.051 0.000 0.790 115 L CB -0.440 41.592 42.059 -0.045 0.000 0.919 115 L HN 0.324 nan 8.230 nan 0.000 0.443 116 L N -0.405 120.804 121.223 -0.024 0.000 2.456 116 L HA -0.110 4.231 4.340 0.001 0.000 0.224 116 L C 2.471 179.325 176.870 -0.026 0.000 1.148 116 L CA 1.034 55.865 54.840 -0.015 0.000 0.825 116 L CB -0.511 41.552 42.059 0.007 0.000 0.937 116 L HN 0.384 nan 8.230 nan 0.000 0.450 117 S N -1.442 114.239 115.700 -0.032 0.000 2.603 117 S HA 0.083 4.554 4.470 0.001 0.000 0.220 117 S C 0.939 175.510 174.600 -0.047 0.000 0.967 117 S CA -0.276 57.906 58.200 -0.031 0.000 0.920 117 S CB 0.040 63.225 63.200 -0.025 0.000 0.773 117 S HN 0.193 nan 8.310 nan 0.000 0.529 118 R N 1.428 121.884 120.500 -0.073 0.000 2.407 118 R HA 0.389 4.730 4.340 0.001 0.000 0.303 118 R C 0.785 177.012 176.300 -0.121 0.000 0.981 118 R CA -0.459 55.580 56.100 -0.101 0.000 0.905 118 R CB 1.564 31.779 30.300 -0.141 0.000 1.099 118 R HN 0.201 nan 8.270 nan 0.000 0.459 119 K N 2.381 122.718 120.400 -0.106 0.000 2.097 119 K HA -0.131 4.189 4.320 0.001 0.000 0.205 119 K C -0.107 176.387 176.600 -0.177 0.000 1.050 119 K CA 1.607 57.834 56.287 -0.101 0.000 0.938 119 K CB 0.240 32.701 32.500 -0.066 0.000 0.718 119 K HN 0.615 nan 8.250 nan 0.000 0.442 120 K N -0.890 119.358 120.400 -0.253 0.000 2.527 120 K HA 0.488 4.809 4.320 0.001 0.000 0.260 120 K C -1.123 175.133 176.600 -0.573 0.000 0.937 120 K CA -0.919 55.105 56.287 -0.438 0.000 0.826 120 K CB 2.269 34.537 32.500 -0.387 0.000 1.359 120 K HN -0.094 nan 8.250 nan 0.000 0.434 121 V N -1.722 117.650 119.914 -0.904 0.000 3.167 121 V HA 0.655 4.776 4.120 0.001 0.000 0.310 121 V C -1.675 173.755 176.094 -1.106 0.000 1.207 121 V CA -1.033 60.767 62.300 -0.835 0.000 1.059 121 V CB 1.383 32.783 31.823 -0.704 0.000 1.079 121 V HN 0.811 nan 8.190 nan 0.000 0.446 122 Y N 0.110 120.229 120.300 -0.302 0.000 2.361 122 Y HA 0.896 5.446 4.550 0.001 0.000 0.337 122 Y C 0.662 176.551 175.900 -0.017 0.000 0.965 122 Y CA 0.148 58.169 58.100 -0.132 0.000 1.091 122 Y CB 2.243 40.654 38.460 -0.081 0.000 1.182 122 Y HN 1.136 nan 8.280 nan 0.000 0.450 123 G N 0.471 109.413 108.800 0.238 0.000 3.140 123 G HA2 0.540 4.501 3.960 0.001 0.000 0.271 123 G HA3 0.540 4.501 3.960 0.001 0.000 0.271 123 G C -0.346 174.602 174.900 0.080 0.000 1.370 123 G CA -0.859 44.352 45.100 0.185 0.000 1.014 123 G HN 0.832 nan 8.290 nan 0.000 0.541 124 G N -1.248 107.544 108.800 -0.014 0.000 2.380 124 G HA2 0.422 4.383 3.960 0.001 0.000 0.242 124 G HA3 0.422 4.383 3.960 0.001 0.000 0.242 124 G C 0.901 175.750 174.900 -0.084 0.000 1.298 124 G CA 0.501 45.560 45.100 -0.068 0.000 0.878 124 G HN 1.155 nan 8.290 nan 0.000 0.542 125 G N -0.258 108.518 108.800 -0.039 0.000 3.233 125 G HA2 0.439 4.400 3.960 0.001 0.000 0.234 125 G HA3 0.439 4.400 3.960 0.001 0.000 0.234 125 G C 1.174 176.066 174.900 -0.014 0.000 1.137 125 G CA 0.481 45.575 45.100 -0.010 0.000 0.763 125 G HN 1.935 nan 8.290 nan 0.000 0.549 126 G N 0.236 108.994 108.800 -0.070 0.000 2.194 126 G HA2 -0.196 3.765 3.960 0.001 0.000 0.236 126 G HA3 -0.196 3.765 3.960 0.001 0.000 0.236 126 G C 0.324 175.337 174.900 0.188 0.000 0.987 126 G CA 0.237 45.363 45.100 0.043 0.000 0.635 126 G HN 1.092 nan 8.290 nan 0.000 0.520 127 R N -0.586 119.974 120.500 0.101 0.000 2.692 127 R HA 0.553 4.894 4.340 0.001 0.000 0.269 127 R C 1.041 177.378 176.300 0.062 0.000 1.030 127 R CA -0.175 55.986 56.100 0.100 0.000 0.882 127 R CB 0.347 30.697 30.300 0.084 0.000 1.250 127 R HN 0.243 nan 8.270 nan 0.000 0.465 128 E N 1.295 121.529 120.200 0.055 0.000 2.209 128 E HA -0.222 4.129 4.350 0.001 0.000 0.196 128 E C 0.290 176.907 176.600 0.029 0.000 0.993 128 E CA 1.610 58.033 56.400 0.037 0.000 0.819 128 E CB -0.165 29.554 29.700 0.033 0.000 0.745 128 E HN 0.714 nan 8.360 nan 0.000 0.477 129 N N 1.293 120.012 118.700 0.032 0.000 2.279 129 N HA 0.214 4.954 4.740 0.001 0.000 0.226 129 N C -0.657 174.871 175.510 0.031 0.000 1.126 129 N CA 0.162 53.228 53.050 0.027 0.000 0.846 129 N CB 1.035 39.536 38.487 0.025 0.000 1.050 129 N HN 0.232 nan 8.380 nan 0.000 0.502 130 A N 0.428 123.270 122.820 0.037 0.000 2.455 130 A HA 0.682 5.003 4.320 0.001 0.000 0.300 130 A C -1.218 176.396 177.584 0.049 0.000 1.040 130 A CA -0.708 51.357 52.037 0.046 0.000 0.697 130 A CB 1.314 20.347 19.000 0.055 0.000 1.265 130 A HN 0.196 nan 8.150 nan 0.000 0.407 131 L N 1.889 123.154 121.223 0.069 0.000 2.346 131 L HA 0.561 4.902 4.340 0.001 0.000 0.274 131 L C -0.803 176.148 176.870 0.135 0.000 1.007 131 L CA -1.023 53.875 54.840 0.096 0.000 0.818 131 L CB 1.896 44.023 42.059 0.115 0.000 1.284 131 L HN 0.718 nan 8.230 nan 0.000 0.424 132 L N 2.860 124.164 121.223 0.134 0.000 2.265 132 L HA 0.322 4.663 4.340 0.001 0.000 0.288 132 L C -0.028 176.950 176.870 0.180 0.000 1.058 132 L CA 0.242 55.171 54.840 0.147 0.000 0.809 132 L CB 1.119 43.217 42.059 0.065 0.000 1.179 132 L HN 0.577 nan 8.230 nan 0.000 0.429 133 E N 5.785 126.052 120.200 0.113 0.000 2.146 133 E HA 0.470 4.820 4.350 0.001 0.000 0.282 133 E C -1.543 174.948 176.600 -0.182 0.000 0.989 133 E CA -0.509 55.801 56.400 -0.149 0.000 0.799 133 E CB 0.564 30.237 29.700 -0.045 0.000 1.088 133 E HN 0.549 nan 8.360 nan 0.000 0.397 134 F N 1.090 120.658 119.950 -0.637 0.000 2.685 134 F HA 0.482 5.009 4.527 0.001 0.000 0.315 134 F C -1.050 174.325 175.800 -0.708 0.000 1.126 134 F CA -1.245 56.146 58.000 -1.014 0.000 0.950 134 F CB 1.326 39.307 39.000 -1.698 0.000 1.360 134 F HN 0.174 nan 8.300 nan 0.000 0.469 135 S N 1.770 117.193 115.700 -0.463 0.000 2.438 135 S HA 0.489 4.959 4.470 0.001 0.000 0.293 135 S C -2.114 172.468 174.600 -0.029 0.000 1.141 135 S CA -1.449 56.626 58.200 -0.208 0.000 1.080 135 S CB 1.211 64.445 63.200 0.057 0.000 0.978 135 S HN 0.516 nan 8.310 nan 0.000 0.479 136 P HA -0.062 nan 4.420 nan 0.000 0.215 136 P C 1.359 178.735 177.300 0.126 0.000 1.153 136 P CA 1.092 64.230 63.100 0.062 0.000 0.853 136 P CB 0.133 31.802 31.700 -0.052 0.000 0.788 137 R N -0.126 120.425 120.500 0.085 0.000 2.081 137 R HA -0.144 4.197 4.340 0.001 0.000 0.235 137 R C 2.212 178.620 176.300 0.180 0.000 1.131 137 R CA 1.394 57.558 56.100 0.108 0.000 0.960 137 R CB -0.576 29.768 30.300 0.073 0.000 0.856 137 R HN 0.368 nan 8.270 nan 0.000 0.436 138 E N 0.521 120.878 120.200 0.261 0.000 2.106 138 E HA -0.195 4.156 4.350 0.001 0.000 0.192 138 E C 1.971 178.878 176.600 0.512 0.000 0.984 138 E CA 0.818 57.451 56.400 0.389 0.000 0.806 138 E CB -0.101 29.953 29.700 0.590 0.000 0.750 138 E HN 0.126 nan 8.360 nan 0.000 0.458 139 L N 0.813 122.367 121.223 0.550 0.000 2.017 139 L HA -0.152 4.189 4.340 0.001 0.000 0.208 139 L C 2.190 179.251 176.870 0.318 0.000 1.073 139 L CA 1.442 56.592 54.840 0.517 0.000 0.745 139 L CB -0.313 41.893 42.059 0.246 0.000 0.894 139 L HN -0.088 nan 8.230 nan 0.000 0.432 140 V N -0.234 119.814 119.914 0.223 0.000 2.427 140 V HA -0.251 3.870 4.120 0.001 0.000 0.248 140 V C 2.578 178.758 176.094 0.144 0.000 1.051 140 V CA 1.853 64.247 62.300 0.156 0.000 1.048 140 V CB -0.664 31.228 31.823 0.115 0.000 0.666 140 V HN 0.598 nan 8.190 nan 0.000 0.456 141 E N 0.411 120.701 120.200 0.150 0.000 2.110 141 E HA -0.201 4.150 4.350 0.001 0.000 0.193 141 E C 2.165 178.825 176.600 0.100 0.000 0.988 141 E CA 1.326 57.792 56.400 0.110 0.000 0.804 141 E CB -0.201 29.561 29.700 0.103 0.000 0.745 141 E HN 0.574 nan 8.360 nan 0.000 0.458 142 A N 0.031 122.934 122.820 0.139 0.000 2.016 142 A HA -0.093 4.228 4.320 0.001 0.000 0.217 142 A C 2.243 179.887 177.584 0.101 0.000 1.162 142 A CA 1.736 53.824 52.037 0.085 0.000 0.662 142 A CB -0.396 18.649 19.000 0.074 0.000 0.812 142 A HN 0.463 nan 8.150 nan 0.000 0.450 143 T N -5.651 109.004 114.554 0.169 0.000 2.990 143 T HA 0.405 4.756 4.350 0.001 0.000 0.249 143 T C 1.434 176.200 174.700 0.110 0.000 1.039 143 T CA 1.134 63.335 62.100 0.168 0.000 1.036 143 T CB 0.103 69.108 68.868 0.227 0.000 0.994 143 T HN 1.618 nan 8.240 nan 0.000 0.489 144 G N 1.940 110.798 108.800 0.096 0.000 2.160 144 G HA2 -0.030 3.931 3.960 0.001 0.000 0.251 144 G HA3 -0.030 3.931 3.960 0.001 0.000 0.251 144 G C 0.340 175.285 174.900 0.075 0.000 1.008 144 G CA 0.053 45.196 45.100 0.073 0.000 0.724 144 G HN 1.211 nan 8.290 nan 0.000 0.514 145 A N -0.793 122.081 122.820 0.090 0.000 2.520 145 A HA 0.565 4.885 4.320 0.001 0.000 0.235 145 A C 1.088 178.715 177.584 0.072 0.000 1.065 145 A CA 0.632 52.718 52.037 0.083 0.000 0.764 145 A CB 0.859 19.910 19.000 0.087 0.000 1.002 145 A HN 1.692 nan 8.150 nan 0.000 0.502 146 V N 3.077 123.033 119.914 0.070 0.000 2.715 146 V HA 0.403 4.524 4.120 0.001 0.000 0.299 146 V C 0.010 176.135 176.094 0.053 0.000 1.054 146 V CA 0.063 62.399 62.300 0.060 0.000 1.077 146 V CB 1.148 33.010 31.823 0.066 0.000 0.972 146 V HN 0.663 nan 8.190 nan 0.000 0.484 147 V N 6.439 126.379 119.914 0.042 0.000 2.555 147 V HA 0.947 5.067 4.120 0.001 0.000 0.302 147 V C 0.206 176.314 176.094 0.022 0.000 1.038 147 V CA 0.237 62.557 62.300 0.034 0.000 0.887 147 V CB 1.195 33.039 31.823 0.035 0.000 0.991 147 V HN 1.281 nan 8.190 nan 0.000 0.434 148 A N 3.022 125.851 122.820 0.014 0.000 2.602 148 A HA 0.689 5.010 4.320 0.001 0.000 0.290 148 A C -1.527 176.056 177.584 -0.001 0.000 1.114 148 A CA -0.693 51.346 52.037 0.004 0.000 0.683 148 A CB 1.538 20.536 19.000 -0.004 0.000 1.281 148 A HN 0.662 nan 8.150 nan 0.000 0.416 149 D N 2.069 122.465 120.400 -0.006 0.000 2.411 149 D HA 0.357 4.997 4.640 0.001 0.000 0.225 149 D C 0.737 177.028 176.300 -0.015 0.000 1.156 149 D CA 0.278 54.273 54.000 -0.008 0.000 0.874 149 D CB 1.212 42.008 40.800 -0.008 0.000 1.034 149 D HN 0.639 nan 8.370 nan 0.000 0.502 150 V N 0.017 119.922 119.914 -0.016 0.000 3.253 150 V HA 0.194 4.314 4.120 0.001 0.000 0.320 150 V C 0.492 176.573 176.094 -0.021 0.000 1.442 150 V CA -0.373 61.913 62.300 -0.024 0.000 1.097 150 V CB 0.093 31.897 31.823 -0.032 0.000 1.008 150 V HN 0.291 nan 8.190 nan 0.000 0.463 151 S N 0.618 116.308 115.700 -0.016 0.000 2.664 151 S HA 0.884 5.355 4.470 0.001 0.000 0.304 151 S C -0.495 174.097 174.600 -0.014 0.000 1.099 151 S CA -0.151 58.040 58.200 -0.014 0.000 1.003 151 S CB 2.518 65.711 63.200 -0.012 0.000 1.092 151 S HN 0.834 nan 8.310 nan 0.000 0.525 152 E N 0.000 120.192 120.200 -0.013 0.000 2.725 152 E HA 0.000 4.351 4.350 0.001 0.000 0.291 152 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 152 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440