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 1rx2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 0.000 176.343 176.300 0.071 0.000 1.140 1 M CA 0.000 55.335 55.300 0.059 0.000 0.988 1 M CB 0.000 32.636 32.600 0.061 0.000 1.302 2 I N 1.863 122.496 120.570 0.106 0.000 2.412 2 I HA 0.593 4.764 4.170 0.002 0.000 0.296 2 I C -0.537 175.671 176.117 0.152 0.000 0.987 2 I CA -0.493 60.877 61.300 0.117 0.000 1.180 2 I CB 2.261 40.370 38.000 0.181 0.000 1.340 2 I HN 0.668 nan 8.210 nan 0.000 0.455 3 S N 5.741 121.515 115.700 0.124 0.000 2.549 3 S HA 0.663 5.134 4.470 0.002 0.000 0.280 3 S C -0.938 173.756 174.600 0.157 0.000 1.109 3 S CA -0.598 57.718 58.200 0.194 0.000 0.905 3 S CB 2.040 65.415 63.200 0.291 0.000 1.081 3 S HN 0.209 nan 8.310 nan 0.000 0.477 4 L N 2.360 123.710 121.223 0.213 0.000 2.309 4 L HA 0.655 4.997 4.340 0.002 0.000 0.282 4 L C -0.440 176.569 176.870 0.231 0.000 1.036 4 L CA -0.275 54.705 54.840 0.233 0.000 0.806 4 L CB 1.247 43.462 42.059 0.260 0.000 1.220 4 L HN 0.696 nan 8.230 nan 0.000 0.429 5 I N 2.399 123.112 120.570 0.239 0.000 2.545 5 I HA 0.885 5.056 4.170 0.002 0.000 0.292 5 I C -1.004 175.278 176.117 0.275 0.000 1.040 5 I CA -0.140 61.278 61.300 0.198 0.000 1.068 5 I CB 1.550 39.569 38.000 0.030 0.000 1.251 5 I HN 0.716 nan 8.210 nan 0.000 0.424 6 A N 5.148 128.058 122.820 0.151 0.000 2.597 6 A HA 0.857 5.179 4.320 0.002 0.000 0.292 6 A C -1.783 175.820 177.584 0.032 0.000 1.057 6 A CA -0.323 51.781 52.037 0.112 0.000 0.674 6 A CB 1.260 20.132 19.000 -0.214 0.000 1.278 6 A HN 1.074 nan 8.150 nan 0.000 0.416 7 A N 0.756 123.642 122.820 0.110 0.000 2.287 7 A HA 0.725 5.047 4.320 0.002 0.000 0.317 7 A C -1.292 176.276 177.584 -0.027 0.000 1.220 7 A CA -0.286 51.776 52.037 0.041 0.000 0.835 7 A CB 0.220 19.343 19.000 0.205 0.000 1.180 7 A HN 0.927 nan 8.150 nan 0.000 0.500 8 L N 1.643 122.747 121.223 -0.198 0.000 2.365 8 L HA 0.794 5.135 4.340 0.002 0.000 0.273 8 L C 0.680 177.408 176.870 -0.237 0.000 1.000 8 L CA -0.224 54.532 54.840 -0.138 0.000 0.819 8 L CB 1.289 43.285 42.059 -0.104 0.000 1.284 8 L HN 0.843 nan 8.230 nan 0.000 0.418 9 A N 2.071 124.767 122.820 -0.208 0.000 2.517 9 A HA 0.760 5.082 4.320 0.002 0.000 0.280 9 A C -0.247 177.296 177.584 -0.068 0.000 1.353 9 A CA -0.646 51.251 52.037 -0.233 0.000 0.907 9 A CB 0.332 19.221 19.000 -0.185 0.000 1.495 9 A HN 0.386 nan 8.150 nan 0.000 0.506 10 V N 1.444 121.322 119.914 -0.060 0.000 2.814 10 V HA 0.041 4.162 4.120 0.002 0.000 0.307 10 V C 0.305 176.428 176.094 0.049 0.000 1.089 10 V CA 1.748 64.044 62.300 -0.006 0.000 1.212 10 V CB -0.104 31.710 31.823 -0.015 0.000 0.912 10 V HN 0.955 nan 8.190 nan 0.000 0.497 11 D N 2.665 123.109 120.400 0.072 0.000 3.076 11 D HA -0.207 4.434 4.640 0.002 0.000 0.218 11 D C 0.999 177.433 176.300 0.223 0.000 1.156 11 D CA 1.167 55.247 54.000 0.134 0.000 0.921 11 D CB -0.776 40.117 40.800 0.154 0.000 1.113 11 D HN 0.894 nan 8.370 nan 0.000 0.418 12 R N -3.032 117.575 120.500 0.178 0.000 3.951 12 R HA -0.213 4.129 4.340 0.002 0.000 0.352 12 R C -0.027 176.387 176.300 0.191 0.000 1.178 12 R CA 0.834 57.077 56.100 0.238 0.000 0.949 12 R CB -2.161 28.348 30.300 0.349 0.000 1.452 12 R HN 0.230 nan 8.270 nan 0.000 0.540 13 V N 2.309 122.255 119.914 0.054 0.000 2.585 13 V HA -0.010 4.111 4.120 0.002 0.000 0.296 13 V C 1.805 177.957 176.094 0.098 0.000 1.035 13 V CA 1.307 63.545 62.300 -0.103 0.000 1.084 13 V CB 0.776 32.575 31.823 -0.041 0.000 0.953 13 V HN 0.362 nan 8.190 nan 0.000 0.483 14 I N 1.821 122.455 120.570 0.106 0.000 4.327 14 I HA 0.712 4.883 4.170 0.002 0.000 0.331 14 I C 0.695 176.913 176.117 0.167 0.000 1.348 14 I CA 0.213 61.673 61.300 0.266 0.000 1.152 14 I CB 0.703 38.900 38.000 0.328 0.000 1.151 14 I HN 0.621 nan 8.210 nan 0.000 0.410 15 G N 1.451 110.278 108.800 0.045 0.000 2.576 15 G HA2 0.613 4.574 3.960 0.002 0.000 0.290 15 G HA3 0.613 4.574 3.960 0.002 0.000 0.290 15 G C -1.931 172.931 174.900 -0.064 0.000 1.442 15 G CA -0.622 44.446 45.100 -0.054 0.000 0.792 15 G HN 0.053 nan 8.290 nan 0.000 0.491 16 M N 0.560 120.104 119.600 -0.094 0.000 2.284 16 M HA 0.529 5.010 4.480 0.002 0.000 0.281 16 M C -0.288 175.965 176.300 -0.078 0.000 1.083 16 M CA -0.234 55.025 55.300 -0.068 0.000 0.965 16 M CB 1.168 33.736 32.600 -0.054 0.000 1.717 16 M HN 0.844 nan 8.290 nan 0.000 0.479 17 E N 2.995 123.157 120.200 -0.064 0.000 2.328 17 E HA -0.355 3.996 4.350 0.002 0.000 0.233 17 E C -0.367 176.181 176.600 -0.087 0.000 1.219 17 E CA 1.017 57.374 56.400 -0.071 0.000 0.717 17 E CB -1.487 28.178 29.700 -0.058 0.000 1.210 17 E HN 0.981 nan 8.360 nan 0.000 0.381 18 N N -1.956 116.687 118.700 -0.095 0.000 2.747 18 N HA -0.279 4.462 4.740 0.002 0.000 0.249 18 N C -0.666 174.781 175.510 -0.105 0.000 1.107 18 N CA 0.678 53.673 53.050 -0.091 0.000 0.707 18 N CB -0.610 37.827 38.487 -0.084 0.000 1.054 18 N HN 0.483 nan 8.380 nan 0.000 0.555 19 A N 0.059 122.797 122.820 -0.136 0.000 2.602 19 A HA 0.748 5.069 4.320 0.002 0.000 0.290 19 A C -0.834 176.576 177.584 -0.291 0.000 1.114 19 A CA -0.595 51.328 52.037 -0.190 0.000 0.683 19 A CB 1.195 20.093 19.000 -0.171 0.000 1.281 19 A HN 0.157 nan 8.150 nan 0.000 0.416 20 M N 1.845 121.180 119.600 -0.442 0.000 2.072 20 M HA 0.313 4.794 4.480 0.002 0.000 0.331 20 M C -1.732 174.085 176.300 -0.805 0.000 1.004 20 M CA -1.709 53.079 55.300 -0.853 0.000 0.952 20 M CB 1.656 33.590 32.600 -1.110 0.000 1.511 20 M HN 0.527 nan 8.290 nan 0.000 0.422 21 P HA -0.134 nan 4.420 nan 0.000 0.216 21 P C -0.171 177.051 177.300 -0.131 0.000 1.150 21 P CA 1.378 64.331 63.100 -0.245 0.000 0.843 21 P CB -0.210 31.465 31.700 -0.041 0.000 0.787 22 W N 1.068 122.375 121.300 0.010 0.000 2.089 22 W HA 0.481 5.142 4.660 0.002 0.000 0.362 22 W C -0.224 176.301 176.519 0.010 0.000 1.362 22 W CA -0.846 56.525 57.345 0.043 0.000 1.460 22 W CB -0.536 28.964 29.460 0.066 0.000 1.204 22 W HN -0.174 nan 8.180 nan 0.000 0.657 23 N N 0.732 119.649 118.700 0.363 0.000 2.533 23 N HA 0.406 5.147 4.740 0.002 0.000 0.289 23 N C -2.073 173.554 175.510 0.195 0.000 1.103 23 N CA -0.533 52.634 53.050 0.196 0.000 0.877 23 N CB 0.853 39.377 38.487 0.062 0.000 1.419 23 N HN 0.644 nan 8.380 nan 0.000 0.517 24 L N 5.138 126.473 121.223 0.186 0.000 2.492 24 L HA 0.429 4.771 4.340 0.002 0.000 0.258 24 L C -1.737 175.120 176.870 -0.021 0.000 1.028 24 L CA -1.701 53.144 54.840 0.008 0.000 0.900 24 L CB 2.005 43.982 42.059 -0.136 0.000 1.191 24 L HN 0.458 nan 8.230 nan 0.000 0.459 25 P HA -0.220 nan 4.420 nan 0.000 0.216 25 P C 1.473 178.778 177.300 0.009 0.000 1.150 25 P CA 1.441 64.544 63.100 0.005 0.000 0.843 25 P CB 0.404 32.109 31.700 0.008 0.000 0.787 26 A N -0.372 122.414 122.820 -0.057 0.000 1.969 26 A HA -0.215 4.106 4.320 0.002 0.000 0.218 26 A C 2.184 179.841 177.584 0.122 0.000 1.169 26 A CA 2.047 54.092 52.037 0.013 0.000 0.635 26 A CB -1.486 17.469 19.000 -0.076 0.000 0.810 26 A HN 0.173 nan 8.150 nan 0.000 0.445 27 D N -0.187 120.222 120.400 0.015 0.000 2.144 27 D HA -0.081 4.560 4.640 0.002 0.000 0.200 27 D C 1.744 178.212 176.300 0.281 0.000 0.978 27 D CA 0.934 55.057 54.000 0.205 0.000 0.833 27 D CB -0.203 40.632 40.800 0.057 0.000 0.961 27 D HN 0.388 nan 8.370 nan 0.000 0.470 28 L N -0.137 121.191 121.223 0.175 0.000 2.275 28 L HA 0.012 4.353 4.340 0.002 0.000 0.215 28 L C 2.378 179.373 176.870 0.208 0.000 1.119 28 L CA 0.840 55.789 54.840 0.181 0.000 0.790 28 L CB -0.330 41.780 42.059 0.085 0.000 0.919 28 L HN 0.102 nan 8.230 nan 0.000 0.443 29 A N -0.305 122.617 122.820 0.170 0.000 1.968 29 A HA -0.223 4.099 4.320 0.002 0.000 0.217 29 A C 2.121 179.787 177.584 0.136 0.000 1.169 29 A CA 0.801 52.919 52.037 0.135 0.000 0.638 29 A CB -0.730 18.340 19.000 0.117 0.000 0.812 29 A HN 0.685 nan 8.150 nan 0.000 0.446 30 W N -0.026 121.230 121.300 -0.073 0.000 2.381 30 W HA -0.212 4.449 4.660 0.002 0.000 0.301 30 W C 1.736 178.170 176.519 -0.142 0.000 1.205 30 W CA 1.595 58.801 57.345 -0.232 0.000 1.285 30 W CB -0.657 28.420 29.460 -0.638 0.000 1.133 30 W HN 0.385 nan 8.180 nan 0.000 0.521 31 F N 2.481 122.423 119.950 -0.013 0.000 2.069 31 F HA -0.205 4.324 4.527 0.003 0.000 0.298 31 F C 2.699 178.368 175.800 -0.218 0.000 1.113 31 F CA 3.118 61.034 58.000 -0.140 0.000 1.214 31 F CB -0.824 38.188 39.000 0.021 0.000 0.978 31 F HN -0.222 nan 8.300 nan 0.000 0.474 32 K N 0.493 120.879 120.400 -0.022 0.000 2.032 32 K HA -0.270 4.051 4.320 0.002 0.000 0.209 32 K C 2.531 178.961 176.600 -0.284 0.000 1.048 32 K CA 1.689 57.894 56.287 -0.136 0.000 0.927 32 K CB -0.411 32.108 32.500 0.031 0.000 0.712 32 K HN 0.298 nan 8.250 nan 0.000 0.441 33 R N 0.441 120.785 120.500 -0.259 0.000 2.105 33 R HA -0.118 4.223 4.340 0.002 0.000 0.239 33 R C 1.458 177.502 176.300 -0.427 0.000 1.135 33 R CA 1.706 57.632 56.100 -0.289 0.000 0.967 33 R CB -0.150 30.010 30.300 -0.233 0.000 0.861 33 R HN 0.291 nan 8.270 nan 0.000 0.442 34 N N -0.460 117.856 118.700 -0.640 0.000 2.424 34 N HA -0.064 4.677 4.740 0.002 0.000 0.178 34 N C 1.238 176.327 175.510 -0.701 0.000 1.060 34 N CA 1.536 54.127 53.050 -0.765 0.000 0.901 34 N CB 0.558 38.345 38.487 -1.167 0.000 0.979 34 N HN 0.458 nan 8.380 nan 0.000 0.451 35 T N -2.361 111.783 114.554 -0.683 0.000 2.971 35 T HA 0.189 4.540 4.350 0.002 0.000 0.252 35 T C 0.752 175.218 174.700 -0.389 0.000 1.022 35 T CA -0.353 61.387 62.100 -0.600 0.000 0.980 35 T CB 0.056 68.403 68.868 -0.869 0.000 1.044 35 T HN -0.114 nan 8.240 nan 0.000 0.501 36 L N 3.158 124.185 121.223 -0.327 0.000 2.525 36 L HA 0.171 4.512 4.340 0.002 0.000 0.278 36 L C 0.146 176.910 176.870 -0.177 0.000 1.218 36 L CA 1.292 56.007 54.840 -0.209 0.000 0.878 36 L CB -0.243 41.715 42.059 -0.169 0.000 1.127 36 L HN 0.327 nan 8.230 nan 0.000 0.492 37 D N 1.512 121.832 120.400 -0.134 0.000 3.076 37 D HA -0.198 4.443 4.640 0.002 0.000 0.218 37 D C -0.265 175.966 176.300 -0.114 0.000 1.156 37 D CA 1.071 55.006 54.000 -0.108 0.000 0.921 37 D CB -0.685 40.058 40.800 -0.094 0.000 1.113 37 D HN 0.614 nan 8.370 nan 0.000 0.418 38 K N -0.217 120.098 120.400 -0.142 0.000 2.400 38 K HA 0.585 4.906 4.320 0.002 0.000 0.246 38 K C -2.741 173.778 176.600 -0.136 0.000 0.995 38 K CA -1.677 54.525 56.287 -0.141 0.000 0.840 38 K CB 2.458 34.848 32.500 -0.184 0.000 1.293 38 K HN -0.211 nan 8.250 nan 0.000 0.445 39 P HA 0.126 nan 4.420 nan 0.000 0.284 39 P C -0.985 176.232 177.300 -0.138 0.000 1.253 39 P CA -0.620 62.411 63.100 -0.116 0.000 0.800 39 P CB 0.963 32.605 31.700 -0.095 0.000 0.961 40 V N 1.022 120.856 119.914 -0.133 0.000 2.540 40 V HA 0.607 4.728 4.120 0.002 0.000 0.302 40 V C -0.399 175.610 176.094 -0.141 0.000 1.035 40 V CA -0.821 61.398 62.300 -0.134 0.000 0.873 40 V CB 1.538 33.309 31.823 -0.087 0.000 0.992 40 V HN 0.299 nan 8.190 nan 0.000 0.428 41 I N 6.458 126.921 120.570 -0.178 0.000 2.412 41 I HA 0.681 4.853 4.170 0.002 0.000 0.296 41 I C 0.101 176.115 176.117 -0.171 0.000 0.987 41 I CA -0.499 60.684 61.300 -0.194 0.000 1.180 41 I CB 1.796 39.618 38.000 -0.297 0.000 1.340 41 I HN 0.898 nan 8.210 nan 0.000 0.455 42 M N 4.238 123.757 119.600 -0.134 0.000 2.618 42 M HA 0.739 5.221 4.480 0.002 0.000 0.281 42 M C -0.699 175.560 176.300 -0.069 0.000 1.267 42 M CA -0.653 54.589 55.300 -0.097 0.000 0.845 42 M CB 2.033 34.611 32.600 -0.038 0.000 1.732 42 M HN 0.497 nan 8.290 nan 0.000 0.461 43 G N 0.699 109.474 108.800 -0.042 0.000 2.528 43 G HA2 0.335 4.296 3.960 0.002 0.000 0.289 43 G HA3 0.335 4.296 3.960 0.002 0.000 0.289 43 G C 0.242 175.152 174.900 0.016 0.000 1.192 43 G CA -0.642 44.449 45.100 -0.014 0.000 0.921 43 G HN 0.924 nan 8.290 nan 0.000 0.512 44 R N -0.753 119.742 120.500 -0.008 0.000 2.105 44 R HA -0.134 4.207 4.340 0.002 0.000 0.239 44 R C 2.135 178.484 176.300 0.082 0.000 1.135 44 R CA 1.869 58.011 56.100 0.070 0.000 0.967 44 R CB -0.413 29.904 30.300 0.028 0.000 0.861 44 R HN 0.817 nan 8.270 nan 0.000 0.442 45 H N -1.468 117.675 119.070 0.123 0.000 2.357 45 H HA -0.039 4.518 4.556 0.002 0.000 0.301 45 H C 2.067 177.428 175.328 0.054 0.000 1.082 45 H CA 1.875 57.970 56.048 0.079 0.000 1.342 45 H CB -0.018 29.770 29.762 0.045 0.000 1.389 45 H HN 0.166 nan 8.280 nan 0.000 0.511 46 T N 0.722 115.375 114.554 0.165 0.000 2.746 46 T HA -0.231 4.121 4.350 0.002 0.000 0.267 46 T C 1.727 176.492 174.700 0.107 0.000 1.039 46 T CA 1.202 63.356 62.100 0.090 0.000 1.142 46 T CB -0.439 68.453 68.868 0.039 0.000 0.866 46 T HN 0.579 nan 8.240 nan 0.000 0.444 47 W N 2.128 123.402 121.300 -0.043 0.000 2.325 47 W HA -0.192 4.469 4.660 0.002 0.000 0.299 47 W C 1.729 178.240 176.519 -0.014 0.000 1.215 47 W CA 1.326 58.635 57.345 -0.060 0.000 1.244 47 W CB -0.066 29.334 29.460 -0.100 0.000 1.140 47 W HN 0.421 nan 8.180 nan 0.000 0.523 48 E N 0.224 120.336 120.200 -0.147 0.000 2.107 48 E HA -0.187 4.164 4.350 0.002 0.000 0.191 48 E C 2.371 178.842 176.600 -0.215 0.000 0.982 48 E CA 1.910 58.154 56.400 -0.259 0.000 0.809 48 E CB -0.338 29.349 29.700 -0.023 0.000 0.756 48 E HN 0.228 nan 8.360 nan 0.000 0.459 49 S N 0.873 116.504 115.700 -0.115 0.000 2.428 49 S HA -0.058 4.413 4.470 0.002 0.000 0.230 49 S C 2.031 176.528 174.600 -0.170 0.000 1.014 49 S CA 0.507 58.631 58.200 -0.126 0.000 0.957 49 S CB -0.303 62.838 63.200 -0.098 0.000 0.784 49 S HN 0.161 nan 8.310 nan 0.000 0.499 50 I N 1.829 122.287 120.570 -0.186 0.000 2.439 50 I HA 0.018 4.189 4.170 0.002 0.000 0.251 50 I C 2.302 178.262 176.117 -0.261 0.000 1.139 50 I CA 0.820 62.008 61.300 -0.186 0.000 1.438 50 I CB -1.101 36.833 38.000 -0.110 0.000 1.085 50 I HN 0.544 nan 8.210 nan 0.000 0.427 51 G N 2.125 110.667 108.800 -0.430 0.000 2.196 51 G HA2 -0.330 3.631 3.960 0.002 0.000 0.268 51 G HA3 -0.330 3.631 3.960 0.002 0.000 0.268 51 G C 0.328 174.941 174.900 -0.478 0.000 0.975 51 G CA 0.924 45.742 45.100 -0.470 0.000 0.648 51 G HN 0.601 nan 8.290 nan 0.000 0.538 52 R N -2.247 117.978 120.500 -0.459 0.000 2.765 52 R HA 0.555 4.897 4.340 0.002 0.000 0.277 52 R C -3.447 172.926 176.300 0.122 0.000 1.028 52 R CA -1.676 54.319 56.100 -0.175 0.000 0.860 52 R CB -0.125 30.143 30.300 -0.054 0.000 1.270 52 R HN 0.036 nan 8.270 nan 0.000 0.484 53 P HA 0.126 nan 4.420 nan 0.000 0.271 53 P C -0.566 176.819 177.300 0.142 0.000 1.216 53 P CA -0.233 63.039 63.100 0.287 0.000 0.771 53 P CB 0.506 32.320 31.700 0.190 0.000 0.864 54 L N 5.585 126.883 121.223 0.124 0.000 2.313 54 L HA 0.282 4.623 4.340 0.002 0.000 0.282 54 L C -1.861 175.037 176.870 0.047 0.000 1.092 54 L CA -1.938 52.955 54.840 0.088 0.000 0.831 54 L CB 0.480 42.607 42.059 0.112 0.000 1.159 54 L HN 0.197 nan 8.230 nan 0.000 0.442 55 P HA 0.116 nan 4.420 nan 0.000 0.274 55 P C 0.720 178.015 177.300 -0.009 0.000 1.231 55 P CA 0.115 63.222 63.100 0.012 0.000 0.790 55 P CB 0.953 32.660 31.700 0.011 0.000 0.951 56 G N 1.023 109.811 108.800 -0.020 0.000 2.153 56 G HA2 -0.269 3.692 3.960 0.002 0.000 0.252 56 G HA3 -0.269 3.692 3.960 0.002 0.000 0.252 56 G C 0.062 174.927 174.900 -0.059 0.000 0.994 56 G CA 0.032 45.109 45.100 -0.040 0.000 0.698 56 G HN 0.646 nan 8.290 nan 0.000 0.521 57 R N -0.954 119.513 120.500 -0.055 0.000 2.668 57 R HA 0.522 4.863 4.340 0.002 0.000 0.272 57 R C -0.360 175.899 176.300 -0.068 0.000 1.019 57 R CA -0.979 55.076 56.100 -0.075 0.000 0.894 57 R CB 1.506 31.755 30.300 -0.086 0.000 1.228 57 R HN 0.112 nan 8.270 nan 0.000 0.460 58 K N 2.097 122.448 120.400 -0.082 0.000 2.316 58 K HA 0.178 4.500 4.320 0.002 0.000 0.289 58 K C -0.804 175.728 176.600 -0.113 0.000 1.070 58 K CA -0.099 56.135 56.287 -0.089 0.000 0.928 58 K CB 0.438 32.888 32.500 -0.083 0.000 1.039 58 K HN 0.526 nan 8.250 nan 0.000 0.480 59 N N 5.503 124.121 118.700 -0.136 0.000 2.419 59 N HA 0.230 4.972 4.740 0.002 0.000 0.264 59 N C -0.729 174.610 175.510 -0.286 0.000 1.031 59 N CA -0.325 52.614 53.050 -0.185 0.000 0.951 59 N CB 1.172 39.547 38.487 -0.186 0.000 1.101 59 N HN 0.371 nan 8.380 nan 0.000 0.488 60 I N 3.848 124.253 120.570 -0.275 0.000 2.389 60 I HA 0.352 4.523 4.170 0.002 0.000 0.288 60 I C -0.497 175.398 176.117 -0.369 0.000 0.999 60 I CA -0.734 60.384 61.300 -0.304 0.000 1.129 60 I CB 1.366 39.258 38.000 -0.178 0.000 1.288 60 I HN 0.274 nan 8.210 nan 0.000 0.444 61 I N 6.974 127.200 120.570 -0.574 0.000 2.441 61 I HA 0.394 4.565 4.170 0.002 0.000 0.295 61 I C -0.175 175.780 176.117 -0.270 0.000 0.994 61 I CA -0.825 60.138 61.300 -0.561 0.000 1.144 61 I CB 1.583 38.848 38.000 -1.224 0.000 1.314 61 I HN 0.421 nan 8.210 nan 0.000 0.445 62 L N 4.549 125.709 121.223 -0.104 0.000 2.265 62 L HA 0.471 4.813 4.340 0.002 0.000 0.288 62 L C 0.266 177.181 176.870 0.075 0.000 1.058 62 L CA 0.211 55.064 54.840 0.021 0.000 0.809 62 L CB 1.214 43.307 42.059 0.057 0.000 1.179 62 L HN 0.717 nan 8.230 nan 0.000 0.429 63 S N 0.146 115.930 115.700 0.138 0.000 2.537 63 S HA 0.243 4.714 4.470 0.002 0.000 0.271 63 S C 0.517 175.172 174.600 0.092 0.000 1.148 63 S CA -0.164 58.121 58.200 0.141 0.000 0.868 63 S CB 1.686 65.053 63.200 0.279 0.000 1.115 63 S HN 0.643 nan 8.310 nan 0.000 0.461 64 S N 2.314 118.043 115.700 0.048 0.000 2.496 64 S HA 0.163 4.634 4.470 0.002 0.000 0.224 64 S C 0.547 175.150 174.600 0.006 0.000 0.996 64 S CA 0.302 58.517 58.200 0.025 0.000 0.927 64 S CB -0.164 63.046 63.200 0.017 0.000 0.774 64 S HN 0.570 nan 8.310 nan 0.000 0.524 65 Q N 2.587 122.385 119.800 -0.004 0.000 2.230 65 Q HA 0.546 4.887 4.340 0.002 0.000 0.248 65 Q C -2.637 173.288 176.000 -0.125 0.000 0.915 65 Q CA -2.237 53.532 55.803 -0.057 0.000 0.900 65 Q CB 0.604 29.300 28.738 -0.070 0.000 1.229 65 Q HN 0.200 nan 8.270 nan 0.000 0.439 66 P HA 0.095 nan 4.420 nan 0.000 0.269 66 P C -0.123 176.835 177.300 -0.569 0.000 1.215 66 P CA -0.223 62.724 63.100 -0.254 0.000 0.780 66 P CB 0.400 31.988 31.700 -0.187 0.000 0.898 67 G N 0.424 108.705 108.800 -0.864 0.000 2.690 67 G HA2 0.275 4.236 3.960 0.002 0.000 0.239 67 G HA3 0.275 4.236 3.960 0.002 0.000 0.239 67 G C -0.022 174.251 174.900 -1.044 0.000 1.233 67 G CA -0.090 43.860 45.100 -1.918 0.000 0.847 67 G HN 0.477 nan 8.290 nan 0.000 0.588 68 T N 0.116 114.141 114.554 -0.881 0.000 3.475 68 T HA 0.245 4.596 4.350 0.002 0.000 0.310 68 T C -0.715 174.025 174.700 0.065 0.000 0.963 68 T CA -0.012 61.933 62.100 -0.258 0.000 0.985 68 T CB 0.079 68.813 68.868 -0.224 0.000 1.198 68 T HN 0.618 nan 8.240 nan 0.000 0.508 69 D N 0.630 121.145 120.400 0.191 0.000 2.633 69 D HA 0.126 4.767 4.640 0.002 0.000 0.198 69 D C -0.949 175.543 176.300 0.320 0.000 1.273 69 D CA -0.264 53.919 54.000 0.305 0.000 0.830 69 D CB 1.512 42.601 40.800 0.481 0.000 1.771 69 D HN -0.212 nan 8.370 nan 0.000 0.547 70 D N 1.985 122.493 120.400 0.181 0.000 2.340 70 D HA 0.087 4.729 4.640 0.002 0.000 0.220 70 D C 1.626 177.980 176.300 0.090 0.000 1.039 70 D CA 0.168 54.249 54.000 0.136 0.000 0.866 70 D CB 0.365 41.213 40.800 0.080 0.000 0.913 70 D HN 0.335 nan 8.370 nan 0.000 0.523 71 R N 0.035 120.593 120.500 0.096 0.000 2.235 71 R HA 0.023 4.364 4.340 0.002 0.000 0.213 71 R C 0.947 177.222 176.300 -0.042 0.000 1.059 71 R CA 0.379 56.510 56.100 0.052 0.000 0.997 71 R CB 0.373 30.740 30.300 0.112 0.000 0.884 71 R HN 0.115 nan 8.270 nan 0.000 0.462 72 V N -3.665 116.164 119.914 -0.143 0.000 3.155 72 V HA 0.496 4.618 4.120 0.002 0.000 0.313 72 V C -0.180 175.716 176.094 -0.330 0.000 1.162 72 V CA -1.003 61.080 62.300 -0.362 0.000 1.048 72 V CB 2.049 33.380 31.823 -0.819 0.000 1.092 72 V HN -0.224 nan 8.190 nan 0.000 0.447 73 T N 1.415 115.727 114.554 -0.404 0.000 2.795 73 T HA 0.531 4.883 4.350 0.002 0.000 0.282 73 T C -1.170 173.285 174.700 -0.409 0.000 0.980 73 T CA 0.285 62.232 62.100 -0.254 0.000 1.012 73 T CB 0.658 69.428 68.868 -0.163 0.000 0.936 73 T HN 0.671 nan 8.240 nan 0.000 0.457 74 W N 2.938 124.153 121.300 -0.141 0.000 2.520 74 W HA 0.612 5.274 4.660 0.003 0.000 0.323 74 W C -0.260 176.208 176.519 -0.085 0.000 1.062 74 W CA -0.729 56.535 57.345 -0.135 0.000 1.215 74 W CB 1.187 30.572 29.460 -0.125 0.000 1.340 74 W HN 0.539 nan 8.180 nan 0.000 0.516 75 V N 0.032 120.023 119.914 0.128 0.000 3.040 75 V HA 0.580 4.702 4.120 0.002 0.000 0.312 75 V C -0.077 176.071 176.094 0.089 0.000 1.115 75 V CA -1.541 60.809 62.300 0.083 0.000 0.998 75 V CB 2.349 34.195 31.823 0.038 0.000 1.042 75 V HN 0.650 nan 8.190 nan 0.000 0.433 76 K N 1.421 121.858 120.400 0.062 0.000 2.358 76 K HA 0.417 4.738 4.320 0.002 0.000 0.200 76 K C 0.332 176.951 176.600 0.032 0.000 1.030 76 K CA 0.638 56.956 56.287 0.050 0.000 1.097 76 K CB 0.709 33.230 32.500 0.035 0.000 0.862 76 K HN 0.991 nan 8.250 nan 0.000 0.534 77 S N -2.157 113.559 115.700 0.027 0.000 2.588 77 S HA 0.217 4.689 4.470 0.002 0.000 0.269 77 S C 0.749 175.351 174.600 0.003 0.000 1.157 77 S CA -0.966 57.237 58.200 0.005 0.000 0.824 77 S CB 1.368 64.563 63.200 -0.007 0.000 1.126 77 S HN -0.212 nan 8.310 nan 0.000 0.464 78 V N 1.367 121.248 119.914 -0.054 0.000 2.287 78 V HA -0.159 3.963 4.120 0.002 0.000 0.248 78 V C 2.245 178.314 176.094 -0.042 0.000 1.053 78 V CA 2.380 64.606 62.300 -0.123 0.000 1.027 78 V CB -0.819 30.800 31.823 -0.341 0.000 0.646 78 V HN 0.950 nan 8.190 nan 0.000 0.447 79 D N -0.625 119.749 120.400 -0.043 0.000 2.149 79 D HA -0.219 4.423 4.640 0.002 0.000 0.198 79 D C 2.184 178.497 176.300 0.022 0.000 0.990 79 D CA 1.677 55.672 54.000 -0.007 0.000 0.839 79 D CB 0.000 40.793 40.800 -0.013 0.000 0.948 79 D HN 0.634 nan 8.370 nan 0.000 0.460 80 E N 0.531 120.745 120.200 0.022 0.000 2.107 80 E HA -0.104 4.247 4.350 0.002 0.000 0.191 80 E C 2.029 178.653 176.600 0.041 0.000 0.982 80 E CA 0.750 57.166 56.400 0.027 0.000 0.809 80 E CB 0.085 29.799 29.700 0.023 0.000 0.756 80 E HN 0.119 nan 8.360 nan 0.000 0.459 81 A N 1.298 124.158 122.820 0.068 0.000 1.877 81 A HA -0.166 4.155 4.320 0.002 0.000 0.216 81 A C 2.156 179.798 177.584 0.097 0.000 1.186 81 A CA 1.353 53.445 52.037 0.091 0.000 0.620 81 A CB -0.604 18.519 19.000 0.204 0.000 0.822 81 A HN 0.340 nan 8.150 nan 0.000 0.443 82 I N -0.451 120.198 120.570 0.132 0.000 2.315 82 I HA -0.228 3.943 4.170 0.002 0.000 0.248 82 I C 2.907 179.059 176.117 0.058 0.000 1.117 82 I CA 0.947 62.317 61.300 0.117 0.000 1.404 82 I CB -0.291 37.793 38.000 0.139 0.000 1.071 82 I HN 0.357 nan 8.210 nan 0.000 0.419 83 A N 0.727 123.573 122.820 0.042 0.000 1.969 83 A HA -0.081 4.240 4.320 0.002 0.000 0.218 83 A C 2.470 180.062 177.584 0.013 0.000 1.169 83 A CA 1.528 53.579 52.037 0.024 0.000 0.635 83 A CB -0.636 18.375 19.000 0.018 0.000 0.810 83 A HN 0.418 nan 8.150 nan 0.000 0.445 84 A N -1.376 121.451 122.820 0.012 0.000 2.121 84 A HA -0.092 4.230 4.320 0.002 0.000 0.218 84 A C 2.058 179.632 177.584 -0.016 0.000 1.154 84 A CA 1.412 53.446 52.037 -0.005 0.000 0.679 84 A CB -1.045 17.948 19.000 -0.011 0.000 0.795 84 A HN 0.583 nan 8.150 nan 0.000 0.458 85 C N -1.770 117.525 119.300 -0.010 0.000 2.464 85 C HA 0.412 4.874 4.460 0.002 0.000 0.278 85 C C 1.858 176.837 174.990 -0.018 0.000 1.375 85 C CA 0.466 59.471 59.018 -0.021 0.000 1.761 85 C CB -1.511 26.220 27.740 -0.015 0.000 1.944 85 C HN 1.079 nan 8.230 nan 0.000 0.509 86 G N 0.642 109.438 108.800 -0.008 0.000 2.632 86 G HA2 -0.149 3.812 3.960 0.002 0.000 0.224 86 G HA3 -0.149 3.812 3.960 0.002 0.000 0.224 86 G C -1.163 173.734 174.900 -0.006 0.000 1.341 86 G CA -0.198 44.897 45.100 -0.008 0.000 0.880 86 G HN 0.403 nan 8.290 nan 0.000 0.566 87 D N 1.442 121.837 120.400 -0.008 0.000 2.411 87 D HA 0.448 5.090 4.640 0.002 0.000 0.225 87 D C 0.648 176.941 176.300 -0.012 0.000 1.156 87 D CA 0.647 54.644 54.000 -0.006 0.000 0.874 87 D CB 1.213 42.011 40.800 -0.005 0.000 1.034 87 D HN 1.100 nan 8.370 nan 0.000 0.502 88 V N 0.126 120.032 119.914 -0.012 0.000 3.078 88 V HA 0.459 4.581 4.120 0.002 0.000 0.311 88 V C -2.059 174.026 176.094 -0.014 0.000 1.138 88 V CA -1.613 60.675 62.300 -0.020 0.000 1.007 88 V CB 1.713 33.517 31.823 -0.032 0.000 1.045 88 V HN 0.044 nan 8.190 nan 0.000 0.432 89 P HA 0.137 nan 4.420 nan 0.000 0.217 89 P C 0.087 177.384 177.300 -0.006 0.000 1.151 89 P CA 0.985 64.079 63.100 -0.011 0.000 0.828 89 P CB 0.383 32.073 31.700 -0.016 0.000 0.788 90 E N -0.660 119.527 120.200 -0.021 0.000 2.290 90 E HA 0.463 4.815 4.350 0.002 0.000 0.274 90 E C -1.257 175.315 176.600 -0.047 0.000 0.889 90 E CA -0.624 55.766 56.400 -0.017 0.000 0.760 90 E CB 1.518 31.203 29.700 -0.025 0.000 1.206 90 E HN -0.113 nan 8.360 nan 0.000 0.419 91 I N 4.106 124.655 120.570 -0.035 0.000 2.377 91 I HA 0.315 4.486 4.170 0.002 0.000 0.293 91 I C -0.337 175.719 176.117 -0.102 0.000 0.987 91 I CA -0.810 60.448 61.300 -0.070 0.000 1.185 91 I CB 1.309 39.284 38.000 -0.042 0.000 1.341 91 I HN 0.385 nan 8.210 nan 0.000 0.455 92 M N 6.576 126.082 119.600 -0.156 0.000 2.129 92 M HA 0.362 4.844 4.480 0.002 0.000 0.348 92 M C -0.634 175.556 176.300 -0.183 0.000 1.116 92 M CA -0.718 54.475 55.300 -0.178 0.000 1.022 92 M CB 1.320 33.764 32.600 -0.259 0.000 1.599 92 M HN 0.148 nan 8.290 nan 0.000 0.449 93 V N 5.866 125.681 119.914 -0.165 0.000 2.383 93 V HA 0.315 4.437 4.120 0.002 0.000 0.275 93 V C 1.120 177.230 176.094 0.027 0.000 1.036 93 V CA -0.288 61.879 62.300 -0.223 0.000 0.889 93 V CB 1.192 32.783 31.823 -0.386 0.000 0.985 93 V HN 0.864 nan 8.190 nan 0.000 0.459 94 I N 2.410 122.970 120.570 -0.018 0.000 3.914 94 I HA 0.718 4.889 4.170 0.002 0.000 0.333 94 I C 0.733 176.772 176.117 -0.129 0.000 1.449 94 I CA 0.237 61.610 61.300 0.121 0.000 1.135 94 I CB -0.097 38.054 38.000 0.250 0.000 1.073 94 I HN 0.754 nan 8.210 nan 0.000 0.401 95 G N 0.763 109.164 108.800 -0.666 0.000 2.610 95 G HA2 -0.005 3.956 3.960 0.002 0.000 0.304 95 G HA3 -0.005 3.956 3.960 0.002 0.000 0.304 95 G C -0.006 174.647 174.900 -0.412 0.000 1.309 95 G CA -0.549 43.869 45.100 -1.137 0.000 0.906 95 G HN 0.639 nan 8.290 nan 0.000 0.521 96 G N -1.082 107.575 108.800 -0.238 0.000 2.624 96 G HA2 0.589 4.550 3.960 0.002 0.000 0.217 96 G HA3 0.589 4.550 3.960 0.002 0.000 0.217 96 G C 1.713 176.538 174.900 -0.125 0.000 1.506 96 G CA 1.150 46.135 45.100 -0.192 0.000 1.072 96 G HN 1.971 nan 8.290 nan 0.000 0.568 97 G N -0.068 108.822 108.800 0.150 0.000 2.553 97 G HA2 -0.254 3.708 3.960 0.002 0.000 0.218 97 G HA3 -0.254 3.708 3.960 0.002 0.000 0.218 97 G C 1.929 176.931 174.900 0.171 0.000 1.195 97 G CA 1.140 46.387 45.100 0.245 0.000 0.779 97 G HN 0.359 nan 8.290 nan 0.000 0.577 98 R N 0.011 120.586 120.500 0.125 0.000 2.081 98 R HA -0.013 4.328 4.340 0.002 0.000 0.235 98 R C 2.772 179.133 176.300 0.101 0.000 1.131 98 R CA 0.990 57.154 56.100 0.106 0.000 0.960 98 R CB -1.322 29.039 30.300 0.102 0.000 0.856 98 R HN 0.380 nan 8.270 nan 0.000 0.436 99 V N 0.347 120.302 119.914 0.069 0.000 2.427 99 V HA -0.225 3.897 4.120 0.002 0.000 0.248 99 V C 2.007 178.236 176.094 0.224 0.000 1.051 99 V CA 1.373 63.747 62.300 0.124 0.000 1.048 99 V CB -0.641 31.195 31.823 0.021 0.000 0.666 99 V HN 0.136 nan 8.190 nan 0.000 0.456 100 Y N 0.635 121.022 120.300 0.145 0.000 2.181 100 Y HA -0.197 4.354 4.550 0.002 0.000 0.288 100 Y C 2.617 178.538 175.900 0.035 0.000 1.146 100 Y CA 1.401 59.547 58.100 0.078 0.000 1.164 100 Y CB -0.588 37.827 38.460 -0.075 0.000 0.982 100 Y HN 0.321 nan 8.280 nan 0.000 0.515 101 E N 0.069 120.374 120.200 0.175 0.000 2.085 101 E HA -0.287 4.064 4.350 0.002 0.000 0.194 101 E C 1.903 178.561 176.600 0.097 0.000 0.994 101 E CA 1.636 58.089 56.400 0.089 0.000 0.801 101 E CB -0.036 29.707 29.700 0.072 0.000 0.743 101 E HN 0.606 nan 8.360 nan 0.000 0.453 102 Q N -1.179 118.681 119.800 0.100 0.000 2.230 102 Q HA -0.091 4.250 4.340 0.002 0.000 0.202 102 Q C 1.622 177.591 176.000 -0.050 0.000 0.963 102 Q CA 0.960 56.759 55.803 -0.006 0.000 0.866 102 Q CB 0.086 28.766 28.738 -0.097 0.000 0.931 102 Q HN 0.286 nan 8.270 nan 0.000 0.452 103 F N -0.466 119.537 119.950 0.089 0.000 2.698 103 F HA 0.011 4.539 4.527 0.002 0.000 0.295 103 F C 1.737 177.619 175.800 0.137 0.000 1.124 103 F CA -0.098 57.967 58.000 0.108 0.000 1.426 103 F CB 0.082 39.156 39.000 0.123 0.000 1.120 103 F HN 0.037 nan 8.300 nan 0.000 0.583 104 L N 2.019 123.423 121.223 0.303 0.000 2.021 104 L HA -0.173 4.168 4.340 0.002 0.000 0.215 104 L C -0.702 176.344 176.870 0.293 0.000 1.074 104 L CA 2.321 57.320 54.840 0.265 0.000 0.760 104 L CB -1.696 40.459 42.059 0.161 0.000 0.889 104 L HN -0.088 nan 8.230 nan 0.000 0.433 105 P HA -0.144 nan 4.420 nan 0.000 0.222 105 P C 0.894 178.284 177.300 0.151 0.000 1.147 105 P CA 1.547 64.747 63.100 0.167 0.000 0.790 105 P CB -0.110 31.649 31.700 0.098 0.000 0.780 106 K N -1.016 119.488 120.400 0.173 0.000 2.379 106 K HA 0.290 4.611 4.320 0.002 0.000 0.194 106 K C 0.992 177.720 176.600 0.213 0.000 1.031 106 K CA -0.116 56.268 56.287 0.162 0.000 1.037 106 K CB 0.238 32.831 32.500 0.155 0.000 0.824 106 K HN 0.022 nan 8.250 nan 0.000 0.516 107 A N 1.408 124.402 122.820 0.289 0.000 2.371 107 A HA 0.083 4.404 4.320 0.002 0.000 0.257 107 A C 0.744 178.529 177.584 0.335 0.000 1.089 107 A CA -0.195 52.038 52.037 0.327 0.000 0.794 107 A CB 0.581 19.811 19.000 0.383 0.000 1.029 107 A HN 0.080 nan 8.150 nan 0.000 0.488 108 Q N -0.111 119.854 119.800 0.275 0.000 2.317 108 Q HA 0.163 4.504 4.340 0.002 0.000 0.220 108 Q C -0.026 176.190 176.000 0.360 0.000 0.873 108 Q CA 0.679 56.607 55.803 0.209 0.000 0.936 108 Q CB 0.567 29.374 28.738 0.115 0.000 1.105 108 Q HN 0.754 nan 8.270 nan 0.000 0.520 109 K N 0.172 120.803 120.400 0.385 0.000 2.523 109 K HA 0.519 4.840 4.320 0.002 0.000 0.257 109 K C -1.698 174.987 176.600 0.141 0.000 0.932 109 K CA -0.370 56.083 56.287 0.278 0.000 0.812 109 K CB 1.485 34.056 32.500 0.119 0.000 1.326 109 K HN -0.096 nan 8.250 nan 0.000 0.433 110 L N 3.771 124.946 121.223 -0.081 0.000 2.385 110 L HA 0.487 4.828 4.340 0.002 0.000 0.273 110 L C -1.356 175.441 176.870 -0.121 0.000 0.990 110 L CA -1.024 53.723 54.840 -0.155 0.000 0.821 110 L CB 1.558 43.301 42.059 -0.525 0.000 1.279 110 L HN 0.605 nan 8.230 nan 0.000 0.412 111 Y N 3.971 124.250 120.300 -0.035 0.000 2.478 111 Y HA 0.547 5.098 4.550 0.002 0.000 0.329 111 Y C -0.235 175.707 175.900 0.070 0.000 0.967 111 Y CA -0.460 57.708 58.100 0.112 0.000 1.255 111 Y CB 0.965 39.484 38.460 0.098 0.000 1.103 111 Y HN 0.303 nan 8.280 nan 0.000 0.497 112 L N 2.790 124.075 121.223 0.104 0.000 2.334 112 L HA 0.651 4.992 4.340 0.002 0.000 0.276 112 L C -0.128 176.643 176.870 -0.165 0.000 1.014 112 L CA -0.766 53.971 54.840 -0.172 0.000 0.815 112 L CB 2.119 43.879 42.059 -0.498 0.000 1.268 112 L HN 0.384 nan 8.230 nan 0.000 0.428 113 T N 1.069 115.504 114.554 -0.199 0.000 2.770 113 T HA 0.374 4.725 4.350 0.002 0.000 0.283 113 T C -0.474 174.008 174.700 -0.362 0.000 0.988 113 T CA -0.518 61.492 62.100 -0.149 0.000 0.957 113 T CB 0.244 69.128 68.868 0.026 0.000 0.930 113 T HN 0.327 nan 8.240 nan 0.000 0.443 114 H N 3.566 122.588 119.070 -0.080 0.000 2.517 114 H HA 0.431 4.989 4.556 0.002 0.000 0.317 114 H C -0.092 175.153 175.328 -0.139 0.000 1.080 114 H CA -0.392 55.590 56.048 -0.110 0.000 1.301 114 H CB 1.196 30.919 29.762 -0.065 0.000 1.425 114 H HN 0.455 nan 8.280 nan 0.000 0.471 115 I N 2.112 122.598 120.570 -0.141 0.000 2.441 115 I HA 0.021 4.192 4.170 0.002 0.000 0.295 115 I C 0.208 176.208 176.117 -0.195 0.000 0.994 115 I CA -0.779 60.384 61.300 -0.230 0.000 1.144 115 I CB 1.774 39.428 38.000 -0.576 0.000 1.314 115 I HN 0.442 nan 8.210 nan 0.000 0.445 116 D N 5.786 126.116 120.400 -0.118 0.000 2.453 116 D HA 0.542 5.183 4.640 0.002 0.000 0.223 116 D C -0.652 175.469 176.300 -0.297 0.000 1.183 116 D CA 0.243 54.181 54.000 -0.102 0.000 0.933 116 D CB 0.375 41.189 40.800 0.023 0.000 1.038 116 D HN 0.680 nan 8.370 nan 0.000 0.513 117 A N 3.245 125.854 122.820 -0.351 0.000 2.540 117 A HA 0.409 4.731 4.320 0.002 0.000 0.297 117 A C -0.946 176.517 177.584 -0.202 0.000 1.056 117 A CA -0.849 50.899 52.037 -0.481 0.000 0.700 117 A CB 1.521 20.031 19.000 -0.816 0.000 1.280 117 A HN 0.302 nan 8.150 nan 0.000 0.398 118 E N 2.148 122.284 120.200 -0.108 0.000 2.055 118 E HA 0.517 4.868 4.350 0.002 0.000 0.274 118 E C -1.665 174.943 176.600 0.013 0.000 0.949 118 E CA -0.149 56.235 56.400 -0.027 0.000 0.775 118 E CB 1.324 31.022 29.700 -0.003 0.000 1.097 118 E HN 0.445 nan 8.360 nan 0.000 0.404 119 V N 4.432 124.369 119.914 0.039 0.000 2.656 119 V HA 0.228 4.350 4.120 0.002 0.000 0.307 119 V C -0.509 175.621 176.094 0.060 0.000 1.051 119 V CA -0.742 61.603 62.300 0.075 0.000 0.893 119 V CB 2.136 34.054 31.823 0.160 0.000 0.999 119 V HN 0.624 nan 8.190 nan 0.000 0.426 120 E N 3.442 123.672 120.200 0.050 0.000 2.052 120 E HA 0.517 4.868 4.350 0.002 0.000 0.283 120 E C 0.165 176.783 176.600 0.029 0.000 1.071 120 E CA 0.010 56.437 56.400 0.044 0.000 0.851 120 E CB 1.291 31.015 29.700 0.040 0.000 1.066 120 E HN 0.838 nan 8.360 nan 0.000 0.396 121 G N 1.840 110.647 108.800 0.012 0.000 3.108 121 G HA2 0.243 4.204 3.960 0.002 0.000 0.268 121 G HA3 0.243 4.204 3.960 0.002 0.000 0.268 121 G C -0.216 174.681 174.900 -0.005 0.000 1.361 121 G CA -0.561 44.527 45.100 -0.021 0.000 1.047 121 G HN 0.531 nan 8.290 nan 0.000 0.540 122 D N -2.019 118.372 120.400 -0.015 0.000 2.520 122 D HA 0.201 4.842 4.640 0.002 0.000 0.223 122 D C 0.294 176.641 176.300 0.079 0.000 1.186 122 D CA 0.039 54.067 54.000 0.047 0.000 0.821 122 D CB 0.665 41.479 40.800 0.023 0.000 1.072 122 D HN 0.231 nan 8.370 nan 0.000 0.518 123 T N -0.065 114.490 114.554 0.002 0.000 2.893 123 T HA 0.436 4.787 4.350 0.002 0.000 0.293 123 T C -0.996 173.686 174.700 -0.029 0.000 1.027 123 T CA -0.594 61.559 62.100 0.089 0.000 0.988 123 T CB 2.085 71.002 68.868 0.082 0.000 1.043 123 T HN 0.069 nan 8.240 nan 0.000 0.461 124 H N 0.517 119.687 119.070 0.166 0.000 2.865 124 H HA 0.413 4.970 4.556 0.002 0.000 0.372 124 H C -1.008 174.469 175.328 0.249 0.000 1.173 124 H CA -0.702 55.467 56.048 0.202 0.000 1.147 124 H CB 2.094 31.948 29.762 0.153 0.000 1.805 124 H HN 0.506 nan 8.280 nan 0.000 0.553 125 F N 3.276 123.379 119.950 0.254 0.000 2.418 125 F HA 0.205 4.733 4.527 0.002 0.000 0.341 125 F C -2.029 173.893 175.800 0.202 0.000 1.120 125 F CA -1.768 56.334 58.000 0.171 0.000 1.232 125 F CB 0.640 39.673 39.000 0.055 0.000 1.175 125 F HN 0.282 nan 8.300 nan 0.000 0.569 126 P HA -0.006 nan 4.420 nan 0.000 0.269 126 P C -1.400 175.964 177.300 0.106 0.000 1.215 126 P CA 0.016 63.028 63.100 -0.146 0.000 0.780 126 P CB 0.440 32.004 31.700 -0.226 0.000 0.898 127 D N 1.664 122.127 120.400 0.105 0.000 2.441 127 D HA 0.144 4.785 4.640 0.002 0.000 0.221 127 D C -0.554 175.811 176.300 0.108 0.000 1.156 127 D CA -0.512 53.539 54.000 0.085 0.000 0.896 127 D CB -0.522 40.293 40.800 0.026 0.000 1.028 127 D HN 0.212 nan 8.370 nan 0.000 0.509 128 Y N 1.077 121.455 120.300 0.130 0.000 2.335 128 Y HA 0.467 5.018 4.550 0.002 0.000 0.323 128 Y C 0.326 176.352 175.900 0.210 0.000 1.224 128 Y CA -1.593 56.615 58.100 0.179 0.000 1.241 128 Y CB 0.514 39.076 38.460 0.170 0.000 1.235 128 Y HN 0.147 nan 8.280 nan 0.000 0.492 129 E N 5.601 126.031 120.200 0.383 0.000 1.985 129 E HA 0.160 4.511 4.350 0.002 0.000 0.268 129 E C -1.889 174.981 176.600 0.450 0.000 1.219 129 E CA -2.655 53.917 56.400 0.287 0.000 0.942 129 E CB 0.462 30.286 29.700 0.207 0.000 1.045 129 E HN 0.496 nan 8.360 nan 0.000 0.413 130 P HA -0.209 nan 4.420 nan 0.000 0.217 130 P C 0.374 177.867 177.300 0.322 0.000 1.151 130 P CA 1.167 64.465 63.100 0.329 0.000 0.849 130 P CB 0.348 32.121 31.700 0.122 0.000 0.787 131 D N 0.279 120.800 120.400 0.201 0.000 2.116 131 D HA -0.158 4.483 4.640 0.002 0.000 0.193 131 D C 1.335 177.697 176.300 0.103 0.000 0.998 131 D CA 1.256 55.332 54.000 0.127 0.000 0.836 131 D CB -0.829 40.015 40.800 0.073 0.000 0.951 131 D HN 0.223 nan 8.370 nan 0.000 0.449 132 D N -1.053 119.398 120.400 0.085 0.000 2.378 132 D HA -0.047 4.594 4.640 0.002 0.000 0.227 132 D C 0.038 176.143 176.300 -0.325 0.000 1.012 132 D CA 0.363 54.273 54.000 -0.150 0.000 0.905 132 D CB -0.119 40.518 40.800 -0.271 0.000 0.895 132 D HN 0.333 nan 8.370 nan 0.000 0.532 133 W N 0.683 122.055 121.300 0.120 0.000 2.761 133 W HA 0.381 5.042 4.660 0.002 0.000 0.340 133 W C 0.163 176.735 176.519 0.089 0.000 1.072 133 W CA -0.983 56.426 57.345 0.107 0.000 1.215 133 W CB 1.417 30.964 29.460 0.144 0.000 1.420 133 W HN -0.367 nan 8.180 nan 0.000 0.519 134 E N 1.390 121.777 120.200 0.312 0.000 2.158 134 E HA 0.338 4.689 4.350 0.002 0.000 0.271 134 E C -0.728 175.997 176.600 0.208 0.000 0.911 134 E CA -0.472 56.050 56.400 0.203 0.000 0.767 134 E CB 1.453 31.227 29.700 0.122 0.000 1.120 134 E HN 0.247 nan 8.360 nan 0.000 0.405 135 S N 3.359 119.160 115.700 0.169 0.000 2.448 135 S HA 0.113 4.584 4.470 0.002 0.000 0.279 135 S C 0.713 175.394 174.600 0.135 0.000 1.195 135 S CA -0.472 57.818 58.200 0.150 0.000 1.051 135 S CB 0.652 63.922 63.200 0.116 0.000 0.948 135 S HN 0.503 nan 8.310 nan 0.000 0.493 136 V N 3.574 123.584 119.914 0.160 0.000 3.643 136 V HA 0.573 4.695 4.120 0.002 0.000 0.280 136 V C -0.156 176.087 176.094 0.249 0.000 1.351 136 V CA -0.178 62.220 62.300 0.164 0.000 1.073 136 V CB -0.779 31.128 31.823 0.140 0.000 0.863 136 V HN 0.711 nan 8.190 nan 0.000 0.436 137 F N -0.019 119.978 119.950 0.079 0.000 2.615 137 F HA 0.767 5.295 4.527 0.002 0.000 0.312 137 F C -0.905 174.965 175.800 0.117 0.000 1.119 137 F CA -0.310 57.752 58.000 0.103 0.000 0.979 137 F CB 1.965 41.043 39.000 0.131 0.000 1.266 137 F HN -0.131 nan 8.300 nan 0.000 0.444 138 S N 4.083 119.336 115.700 -0.746 0.000 2.572 138 S HA 0.472 4.943 4.470 0.002 0.000 0.274 138 S C -1.817 172.434 174.600 -0.582 0.000 1.150 138 S CA -0.533 57.403 58.200 -0.440 0.000 0.944 138 S CB 1.487 64.569 63.200 -0.196 0.000 1.071 138 S HN 0.781 nan 8.310 nan 0.000 0.479 139 E N 3.837 123.842 120.200 -0.324 0.000 2.378 139 E HA 0.279 4.631 4.350 0.002 0.000 0.282 139 E C -1.680 174.845 176.600 -0.126 0.000 0.910 139 E CA -0.506 55.765 56.400 -0.215 0.000 0.816 139 E CB 0.703 30.354 29.700 -0.082 0.000 1.359 139 E HN 0.449 nan 8.360 nan 0.000 0.397 140 F N 4.519 124.247 119.950 -0.370 0.000 2.399 140 F HA 0.388 4.916 4.527 0.002 0.000 0.342 140 F C -0.589 174.791 175.800 -0.700 0.000 1.106 140 F CA 0.112 57.861 58.000 -0.417 0.000 1.196 140 F CB 0.639 39.446 39.000 -0.321 0.000 1.163 140 F HN 0.470 nan 8.300 nan 0.000 0.547 141 H N 4.072 122.023 119.070 -1.865 0.000 2.759 141 H HA 0.203 4.760 4.556 0.002 0.000 0.354 141 H C -0.904 173.439 175.328 -1.641 0.000 1.074 141 H CA -0.908 54.216 56.048 -1.539 0.000 1.226 141 H CB 1.801 30.545 29.762 -1.697 0.000 1.648 141 H HN 0.544 nan 8.280 nan 0.000 0.529 142 D N 0.968 120.850 120.400 -0.863 0.000 2.358 142 D HA 0.284 4.926 4.640 0.002 0.000 0.244 142 D C 0.399 176.533 176.300 -0.276 0.000 1.163 142 D CA -0.257 53.462 54.000 -0.468 0.000 0.945 142 D CB 1.394 42.094 40.800 -0.167 0.000 1.152 142 D HN 0.594 nan 8.370 nan 0.000 0.451 143 A N 1.071 123.821 122.820 -0.118 0.000 2.366 143 A HA 0.399 4.721 4.320 0.002 0.000 0.249 143 A C 0.042 177.617 177.584 -0.016 0.000 1.084 143 A CA -0.073 51.953 52.037 -0.018 0.000 0.794 143 A CB 0.339 19.331 19.000 -0.014 0.000 1.034 143 A HN 0.663 nan 8.150 nan 0.000 0.491 144 D N -1.584 118.820 120.400 0.007 0.000 2.895 144 D HA 0.516 5.157 4.640 0.002 0.000 0.320 144 D C 0.563 176.861 176.300 -0.003 0.000 1.249 144 D CA 0.085 54.087 54.000 0.003 0.000 0.997 144 D CB 0.530 41.342 40.800 0.020 0.000 1.430 144 D HN 0.489 nan 8.370 nan 0.000 0.558 145 A N -0.979 121.842 122.820 0.001 0.000 2.019 145 A HA -0.134 4.187 4.320 0.002 0.000 0.219 145 A C 1.757 179.338 177.584 -0.004 0.000 1.164 145 A CA 1.538 53.573 52.037 -0.004 0.000 0.644 145 A CB -0.704 18.295 19.000 -0.001 0.000 0.805 145 A HN 0.517 nan 8.150 nan 0.000 0.449 146 Q N -0.749 119.054 119.800 0.006 0.000 2.378 146 Q HA 0.134 4.475 4.340 0.002 0.000 0.216 146 Q C -0.564 175.432 176.000 -0.006 0.000 0.892 146 Q CA 0.063 55.868 55.803 0.003 0.000 0.931 146 Q CB 0.402 29.148 28.738 0.013 0.000 1.086 146 Q HN 0.499 nan 8.270 nan 0.000 0.528 147 N N 0.388 119.087 118.700 -0.001 0.000 2.531 147 N HA 0.044 4.785 4.740 0.002 0.000 0.268 147 N C -0.205 175.282 175.510 -0.038 0.000 1.023 147 N CA 0.006 53.048 53.050 -0.013 0.000 0.896 147 N CB 1.866 40.375 38.487 0.036 0.000 1.233 147 N HN -0.057 nan 8.380 nan 0.000 0.512 148 S N 1.261 116.886 115.700 -0.124 0.000 2.493 148 S HA -0.104 4.367 4.470 0.002 0.000 0.243 148 S C 0.311 174.563 174.600 -0.579 0.000 0.991 148 S CA 1.115 59.119 58.200 -0.327 0.000 0.957 148 S CB -0.075 62.920 63.200 -0.341 0.000 0.756 148 S HN 0.553 nan 8.310 nan 0.000 0.521 149 H N -0.350 118.739 119.070 0.032 0.000 3.008 149 H HA 0.386 4.943 4.556 0.002 0.000 0.354 149 H C -0.566 174.803 175.328 0.069 0.000 1.252 149 H CA -0.353 55.712 56.048 0.027 0.000 1.117 149 H CB 1.268 31.024 29.762 -0.010 0.000 1.857 149 H HN 0.275 nan 8.280 nan 0.000 0.547 150 S N 0.669 116.463 115.700 0.156 0.000 2.632 150 S HA 0.592 5.064 4.470 0.002 0.000 0.271 150 S C -0.680 173.936 174.600 0.026 0.000 1.260 150 S CA -0.565 57.604 58.200 -0.052 0.000 1.010 150 S CB 0.689 63.821 63.200 -0.113 0.000 0.965 150 S HN 0.556 nan 8.310 nan 0.000 0.534 151 Y N -2.360 117.746 120.300 -0.324 0.000 2.625 151 Y HA 0.770 5.321 4.550 0.002 0.000 0.338 151 Y C -0.871 174.822 175.900 -0.344 0.000 1.123 151 Y CA -1.845 56.068 58.100 -0.312 0.000 1.046 151 Y CB 0.665 38.855 38.460 -0.450 0.000 1.299 151 Y HN 0.856 nan 8.280 nan 0.000 0.464 152 C N 2.837 122.071 119.300 -0.111 0.000 2.396 152 C HA 0.752 5.213 4.460 0.002 0.000 0.321 152 C C -1.305 173.612 174.990 -0.121 0.000 1.233 152 C CA -0.809 58.163 59.018 -0.076 0.000 1.440 152 C CB -0.821 27.024 27.740 0.175 0.000 2.110 152 C HN 0.620 nan 8.230 nan 0.000 0.473 153 F N 4.016 123.918 119.950 -0.081 0.000 2.404 153 F HA 0.582 5.111 4.527 0.002 0.000 0.345 153 F C 0.436 176.202 175.800 -0.056 0.000 1.110 153 F CA -0.083 57.717 58.000 -0.333 0.000 1.130 153 F CB 0.863 39.391 39.000 -0.787 0.000 1.129 153 F HN 0.643 nan 8.300 nan 0.000 0.500 154 E N 3.330 123.697 120.200 0.279 0.000 2.367 154 E HA 0.690 5.042 4.350 0.002 0.000 0.273 154 E C -1.730 175.090 176.600 0.367 0.000 0.903 154 E CA -0.629 55.969 56.400 0.329 0.000 0.764 154 E CB 1.933 31.799 29.700 0.277 0.000 1.252 154 E HN 0.560 nan 8.360 nan 0.000 0.446 155 I N 4.532 125.314 120.570 0.354 0.000 2.447 155 I HA 0.338 4.509 4.170 0.002 0.000 0.287 155 I C -0.831 175.345 176.117 0.097 0.000 1.023 155 I CA -0.705 60.669 61.300 0.122 0.000 1.083 155 I CB 1.291 39.303 38.000 0.019 0.000 1.245 155 I HN 0.391 nan 8.210 nan 0.000 0.434 156 L N 5.910 127.149 121.223 0.026 0.000 2.334 156 L HA 0.606 4.947 4.340 0.002 0.000 0.273 156 L C -0.406 176.618 176.870 0.257 0.000 1.013 156 L CA -0.724 54.206 54.840 0.150 0.000 0.816 156 L CB 1.969 44.075 42.059 0.078 0.000 1.278 156 L HN 0.535 nan 8.230 nan 0.000 0.431 157 E N 1.685 122.096 120.200 0.351 0.000 2.210 157 E HA 0.330 4.681 4.350 0.002 0.000 0.266 157 E C -1.010 175.738 176.600 0.246 0.000 0.883 157 E CA -0.946 55.637 56.400 0.304 0.000 0.761 157 E CB 2.907 32.687 29.700 0.133 0.000 1.156 157 E HN 0.379 nan 8.360 nan 0.000 0.412 158 R N 3.203 123.676 120.500 -0.046 0.000 2.522 158 R HA 0.059 4.400 4.340 0.002 0.000 0.284 158 R C 0.226 176.362 176.300 -0.275 0.000 1.032 158 R CA 0.146 55.871 56.100 -0.624 0.000 1.049 158 R CB 0.453 30.260 30.300 -0.822 0.000 0.956 158 R HN 0.464 nan 8.270 nan 0.000 0.422 159 R N 0.000 120.344 120.500 -0.260 0.000 2.786 159 R HA 0.000 4.341 4.340 0.002 0.000 0.208 159 R CA 0.000 56.023 56.100 -0.128 0.000 0.921 159 R CB 0.000 30.240 30.300 -0.100 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535