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 1dre_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 0.000 176.340 176.300 0.067 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.643 32.600 0.072 0.000 1.302 2 I N 1.040 121.670 120.570 0.101 0.000 2.577 2 I HA 0.773 4.942 4.170 -0.001 0.000 0.305 2 I C -0.406 175.797 176.117 0.144 0.000 0.986 2 I CA -0.770 60.597 61.300 0.111 0.000 1.189 2 I CB 2.110 40.215 38.000 0.175 0.000 1.355 2 I HN 0.795 nan 8.210 nan 0.000 0.476 3 S N 4.132 119.907 115.700 0.124 0.000 2.533 3 S HA 0.565 5.034 4.470 -0.001 0.000 0.271 3 S C -1.096 173.600 174.600 0.160 0.000 1.143 3 S CA -0.559 57.756 58.200 0.191 0.000 0.891 3 S CB 2.070 65.414 63.200 0.240 0.000 1.105 3 S HN 0.199 nan 8.310 nan 0.000 0.468 4 L N 2.622 123.986 121.223 0.235 0.000 2.334 4 L HA 0.627 4.967 4.340 -0.001 0.000 0.275 4 L C -0.307 176.722 176.870 0.266 0.000 1.036 4 L CA -0.349 54.658 54.840 0.279 0.000 0.807 4 L CB 1.013 43.286 42.059 0.356 0.000 1.231 4 L HN 0.634 nan 8.230 nan 0.000 0.438 5 I N 2.188 122.931 120.570 0.289 0.000 2.497 5 I HA 0.723 4.892 4.170 -0.001 0.000 0.284 5 I C -0.957 175.340 176.117 0.299 0.000 1.060 5 I CA -0.135 61.295 61.300 0.217 0.000 1.071 5 I CB 1.476 39.471 38.000 -0.008 0.000 1.216 5 I HN 0.762 nan 8.210 nan 0.000 0.442 6 A N 5.409 128.318 122.820 0.148 0.000 2.609 6 A HA 0.910 5.229 4.320 -0.001 0.000 0.291 6 A C -1.580 175.999 177.584 -0.008 0.000 1.096 6 A CA -0.550 51.539 52.037 0.086 0.000 0.684 6 A CB 1.840 20.748 19.000 -0.153 0.000 1.282 6 A HN 0.743 nan 8.150 nan 0.000 0.412 7 A N 0.789 123.633 122.820 0.040 0.000 2.285 7 A HA 0.662 4.982 4.320 -0.001 0.000 0.310 7 A C -1.269 176.261 177.584 -0.090 0.000 1.266 7 A CA -0.264 51.763 52.037 -0.017 0.000 0.832 7 A CB -0.013 19.067 19.000 0.133 0.000 1.163 7 A HN 0.726 nan 8.150 nan 0.000 0.499 8 L N 1.810 122.866 121.223 -0.279 0.000 2.325 8 L HA 0.778 5.118 4.340 -0.001 0.000 0.278 8 L C 0.888 177.564 176.870 -0.322 0.000 1.023 8 L CA 0.092 54.793 54.840 -0.232 0.000 0.811 8 L CB 1.232 43.151 42.059 -0.234 0.000 1.249 8 L HN 0.799 nan 8.230 nan 0.000 0.431 9 A N 2.489 125.145 122.820 -0.273 0.000 3.204 9 A HA 0.715 5.035 4.320 -0.001 0.000 0.197 9 A C -0.407 177.116 177.584 -0.101 0.000 1.915 9 A CA -0.387 51.465 52.037 -0.308 0.000 0.878 9 A CB 0.226 19.075 19.000 -0.250 0.000 1.868 9 A HN 0.357 nan 8.150 nan 0.000 0.685 10 V N 1.140 121.019 119.914 -0.057 0.000 2.407 10 V HA 0.472 4.592 4.120 -0.001 0.000 0.278 10 V C -0.343 175.787 176.094 0.060 0.000 1.037 10 V CA 0.998 63.298 62.300 0.000 0.000 0.900 10 V CB 0.742 32.557 31.823 -0.014 0.000 0.983 10 V HN 0.931 nan 8.190 nan 0.000 0.459 11 D N 3.849 124.300 120.400 0.084 0.000 3.114 11 D HA -0.134 4.505 4.640 -0.001 0.000 0.211 11 D C 0.936 177.365 176.300 0.215 0.000 1.065 11 D CA 0.655 54.738 54.000 0.138 0.000 0.886 11 D CB -0.706 40.191 40.800 0.162 0.000 1.075 11 D HN 0.810 nan 8.370 nan 0.000 0.445 12 R N -2.221 118.374 120.500 0.158 0.000 4.000 12 R HA -0.211 4.128 4.340 -0.001 0.000 0.362 12 R C -0.065 176.354 176.300 0.198 0.000 1.183 12 R CA 1.034 57.252 56.100 0.197 0.000 1.011 12 R CB -2.213 28.250 30.300 0.272 0.000 1.501 12 R HN 0.243 nan 8.270 nan 0.000 0.553 13 V N 2.709 122.699 119.914 0.127 0.000 2.450 13 V HA -0.039 4.080 4.120 -0.001 0.000 0.281 13 V C 1.915 178.072 176.094 0.106 0.000 1.019 13 V CA 1.100 63.376 62.300 -0.040 0.000 1.062 13 V CB 0.629 32.467 31.823 0.025 0.000 0.979 13 V HN 0.314 nan 8.190 nan 0.000 0.477 14 I N 2.564 123.175 120.570 0.069 0.000 3.883 14 I HA 0.667 4.837 4.170 -0.001 0.000 0.326 14 I C 0.755 176.929 176.117 0.095 0.000 1.283 14 I CA 0.382 61.817 61.300 0.225 0.000 1.161 14 I CB 0.232 38.402 38.000 0.283 0.000 1.012 14 I HN 0.646 nan 8.210 nan 0.000 0.421 15 G N 1.291 110.066 108.800 -0.043 0.000 2.340 15 G HA2 0.433 4.392 3.960 -0.001 0.000 0.300 15 G HA3 0.433 4.392 3.960 -0.001 0.000 0.300 15 G C -1.872 172.945 174.900 -0.137 0.000 1.488 15 G CA -0.712 44.282 45.100 -0.176 0.000 0.878 15 G HN 0.116 nan 8.290 nan 0.000 0.618 16 M N 0.853 120.360 119.600 -0.155 0.000 2.457 16 M HA 0.705 5.185 4.480 -0.001 0.000 0.300 16 M C 0.247 176.489 176.300 -0.097 0.000 1.141 16 M CA 0.068 55.309 55.300 -0.097 0.000 0.901 16 M CB 1.696 34.252 32.600 -0.073 0.000 1.687 16 M HN 1.319 nan 8.290 nan 0.000 0.449 17 E N 2.057 122.218 120.200 -0.066 0.000 3.365 17 E HA -0.359 3.990 4.350 -0.001 0.000 0.286 17 E C -0.861 175.693 176.600 -0.076 0.000 1.466 17 E CA 1.721 58.084 56.400 -0.061 0.000 1.995 17 E CB -0.892 28.773 29.700 -0.058 0.000 1.981 17 E HN 0.907 nan 8.360 nan 0.000 0.495 18 N N 0.392 119.051 118.700 -0.070 0.000 2.558 18 N HA 0.415 5.154 4.740 -0.001 0.000 0.281 18 N C -0.792 174.656 175.510 -0.103 0.000 1.219 18 N CA 0.308 53.317 53.050 -0.067 0.000 0.942 18 N CB 0.322 38.800 38.487 -0.015 0.000 1.241 18 N HN 0.469 nan 8.380 nan 0.000 0.511 19 A N 0.380 123.114 122.820 -0.143 0.000 2.483 19 A HA 0.728 5.048 4.320 -0.001 0.000 0.286 19 A C -0.881 176.504 177.584 -0.332 0.000 1.207 19 A CA -0.611 51.298 52.037 -0.213 0.000 0.764 19 A CB 1.351 20.235 19.000 -0.192 0.000 1.341 19 A HN 0.202 nan 8.150 nan 0.000 0.428 20 M N 0.937 120.242 119.600 -0.491 0.000 2.311 20 M HA 0.332 4.811 4.480 -0.001 0.000 0.325 20 M C -2.229 173.564 176.300 -0.846 0.000 1.061 20 M CA -1.495 53.235 55.300 -0.950 0.000 0.957 20 M CB 1.866 33.798 32.600 -1.113 0.000 1.646 20 M HN 0.333 nan 8.290 nan 0.000 0.434 21 P HA 0.103 nan 4.420 nan 0.000 0.253 21 P C -1.511 175.827 177.300 0.064 0.000 1.508 21 P CA 0.460 63.410 63.100 -0.251 0.000 0.883 21 P CB -0.515 31.180 31.700 -0.009 0.000 1.519 22 W N -2.641 118.657 121.300 -0.002 0.000 2.874 22 W HA 0.564 5.223 4.660 -0.002 0.000 0.403 22 W C -1.602 174.920 176.519 0.006 0.000 1.144 22 W CA -0.822 56.543 57.345 0.033 0.000 1.175 22 W CB 0.077 29.553 29.460 0.027 0.000 1.483 22 W HN -0.407 nan 8.180 nan 0.000 0.591 23 N N 1.320 120.257 118.700 0.396 0.000 2.607 23 N HA 0.350 5.089 4.740 -0.001 0.000 0.271 23 N C -1.911 173.714 175.510 0.192 0.000 1.142 23 N CA -0.318 52.862 53.050 0.216 0.000 0.810 23 N CB 0.895 39.438 38.487 0.093 0.000 1.306 23 N HN 0.658 nan 8.380 nan 0.000 0.536 24 L N 4.768 126.108 121.223 0.194 0.000 2.502 24 L HA 0.402 4.742 4.340 -0.001 0.000 0.247 24 L C -1.415 175.445 176.870 -0.016 0.000 1.180 24 L CA -1.637 53.217 54.840 0.024 0.000 0.956 24 L CB 1.629 43.622 42.059 -0.110 0.000 1.282 24 L HN 0.185 nan 8.230 nan 0.000 0.470 25 P HA -0.263 nan 4.420 nan 0.000 0.219 25 P C 1.387 178.694 177.300 0.011 0.000 1.145 25 P CA 1.354 64.459 63.100 0.010 0.000 0.813 25 P CB 0.375 32.084 31.700 0.014 0.000 0.771 26 A N -0.794 122.000 122.820 -0.044 0.000 1.975 26 A HA -0.137 4.182 4.320 -0.001 0.000 0.215 26 A C 2.152 179.762 177.584 0.044 0.000 1.170 26 A CA 1.616 53.630 52.037 -0.038 0.000 0.656 26 A CB -1.147 17.735 19.000 -0.197 0.000 0.821 26 A HN 0.158 nan 8.150 nan 0.000 0.449 27 D N 0.153 120.541 120.400 -0.020 0.000 2.084 27 D HA -0.115 4.525 4.640 -0.001 0.000 0.196 27 D C 1.849 178.317 176.300 0.280 0.000 0.985 27 D CA 1.112 55.211 54.000 0.164 0.000 0.826 27 D CB -0.225 40.619 40.800 0.074 0.000 0.978 27 D HN 0.330 nan 8.370 nan 0.000 0.456 28 L N 0.157 121.467 121.223 0.146 0.000 2.089 28 L HA -0.246 4.093 4.340 -0.001 0.000 0.213 28 L C 2.552 179.571 176.870 0.248 0.000 1.079 28 L CA 1.445 56.370 54.840 0.142 0.000 0.758 28 L CB -0.761 41.329 42.059 0.053 0.000 0.891 28 L HN 0.151 nan 8.230 nan 0.000 0.433 29 A N -0.271 122.662 122.820 0.189 0.000 1.872 29 A HA -0.235 4.084 4.320 -0.001 0.000 0.214 29 A C 2.146 179.832 177.584 0.170 0.000 1.187 29 A CA 1.264 53.395 52.037 0.157 0.000 0.614 29 A CB -0.911 18.171 19.000 0.136 0.000 0.826 29 A HN 0.712 nan 8.150 nan 0.000 0.442 30 W N 0.021 121.305 121.300 -0.026 0.000 2.381 30 W HA -0.209 4.451 4.660 -0.000 0.000 0.301 30 W C 1.760 178.205 176.519 -0.124 0.000 1.205 30 W CA 1.614 58.858 57.345 -0.168 0.000 1.285 30 W CB -0.718 28.465 29.460 -0.462 0.000 1.133 30 W HN 0.365 nan 8.180 nan 0.000 0.521 31 F N 2.805 122.656 119.950 -0.166 0.000 2.065 31 F HA -0.235 4.292 4.527 -0.001 0.000 0.298 31 F C 2.711 178.340 175.800 -0.285 0.000 1.112 31 F CA 3.302 61.142 58.000 -0.267 0.000 1.212 31 F CB -0.909 38.061 39.000 -0.050 0.000 0.975 31 F HN -0.142 nan 8.300 nan 0.000 0.476 32 K N 0.388 120.698 120.400 -0.150 0.000 2.147 32 K HA -0.246 4.073 4.320 -0.001 0.000 0.205 32 K C 2.464 178.864 176.600 -0.334 0.000 1.049 32 K CA 1.474 57.590 56.287 -0.285 0.000 0.936 32 K CB -0.355 32.129 32.500 -0.026 0.000 0.722 32 K HN 0.350 nan 8.250 nan 0.000 0.446 33 R N 0.563 120.893 120.500 -0.283 0.000 2.096 33 R HA -0.073 4.266 4.340 -0.001 0.000 0.235 33 R C 1.596 177.644 176.300 -0.421 0.000 1.127 33 R CA 1.761 57.690 56.100 -0.286 0.000 0.968 33 R CB -0.110 30.073 30.300 -0.196 0.000 0.861 33 R HN 0.313 nan 8.270 nan 0.000 0.440 34 N N -0.621 117.693 118.700 -0.643 0.000 2.446 34 N HA -0.077 4.662 4.740 -0.001 0.000 0.179 34 N C 1.282 176.392 175.510 -0.666 0.000 1.054 34 N CA 1.601 54.205 53.050 -0.745 0.000 0.905 34 N CB 0.432 38.249 38.487 -1.117 0.000 0.973 34 N HN 0.472 nan 8.380 nan 0.000 0.448 35 T N -1.666 112.492 114.554 -0.660 0.000 3.034 35 T HA 0.117 4.467 4.350 -0.001 0.000 0.248 35 T C 0.903 175.375 174.700 -0.379 0.000 1.040 35 T CA -0.380 61.380 62.100 -0.567 0.000 1.107 35 T CB -0.199 68.225 68.868 -0.740 0.000 0.932 35 T HN -0.122 nan 8.240 nan 0.000 0.474 36 L N 3.540 124.567 121.223 -0.326 0.000 2.742 36 L HA 0.020 4.359 4.340 -0.001 0.000 0.297 36 L C -0.038 176.721 176.870 -0.184 0.000 1.238 36 L CA 1.332 56.042 54.840 -0.216 0.000 0.895 36 L CB -0.639 41.313 42.059 -0.178 0.000 1.166 36 L HN 0.436 nan 8.230 nan 0.000 0.494 37 D N 1.855 122.168 120.400 -0.145 0.000 2.981 37 D HA -0.201 4.439 4.640 -0.001 0.000 0.223 37 D C -0.201 176.022 176.300 -0.128 0.000 1.151 37 D CA 1.002 54.930 54.000 -0.120 0.000 0.827 37 D CB -0.899 39.842 40.800 -0.098 0.000 1.101 37 D HN 0.633 nan 8.370 nan 0.000 0.426 38 K N -0.416 119.892 120.400 -0.154 0.000 2.482 38 K HA 0.539 4.858 4.320 -0.001 0.000 0.257 38 K C -2.792 173.722 176.600 -0.143 0.000 0.969 38 K CA -1.733 54.466 56.287 -0.148 0.000 0.842 38 K CB 2.728 35.116 32.500 -0.186 0.000 1.359 38 K HN -0.243 nan 8.250 nan 0.000 0.441 39 P HA 0.055 nan 4.420 nan 0.000 0.281 39 P C -0.847 176.368 177.300 -0.142 0.000 1.252 39 P CA -0.535 62.494 63.100 -0.118 0.000 0.778 39 P CB 0.820 32.462 31.700 -0.097 0.000 0.895 40 V N 2.783 122.613 119.914 -0.140 0.000 2.357 40 V HA 0.527 4.646 4.120 -0.001 0.000 0.284 40 V C -0.340 175.667 176.094 -0.146 0.000 1.018 40 V CA -0.755 61.459 62.300 -0.145 0.000 0.841 40 V CB 0.672 32.423 31.823 -0.119 0.000 0.991 40 V HN 0.275 nan 8.190 nan 0.000 0.437 41 I N 7.715 128.172 120.570 -0.188 0.000 2.365 41 I HA 0.560 4.729 4.170 -0.001 0.000 0.291 41 I C 0.397 176.404 176.117 -0.182 0.000 1.004 41 I CA -0.253 60.922 61.300 -0.207 0.000 1.311 41 I CB 1.538 39.340 38.000 -0.330 0.000 1.401 41 I HN 0.899 nan 8.210 nan 0.000 0.491 42 M N 4.790 124.310 119.600 -0.133 0.000 2.907 42 M HA 0.852 5.331 4.480 -0.001 0.000 0.282 42 M C -0.846 175.422 176.300 -0.053 0.000 1.259 42 M CA -0.617 54.629 55.300 -0.089 0.000 0.753 42 M CB 2.255 34.843 32.600 -0.020 0.000 1.744 42 M HN 0.486 nan 8.290 nan 0.000 0.434 43 G N 0.047 108.848 108.800 0.000 0.000 2.481 43 G HA2 0.400 4.359 3.960 -0.001 0.000 0.315 43 G HA3 0.400 4.359 3.960 -0.001 0.000 0.315 43 G C 0.038 174.979 174.900 0.067 0.000 1.231 43 G CA -0.676 44.450 45.100 0.042 0.000 0.968 43 G HN 0.890 nan 8.290 nan 0.000 0.482 44 R N -0.086 120.427 120.500 0.023 0.000 2.159 44 R HA -0.239 4.100 4.340 -0.001 0.000 0.252 44 R C 1.963 178.265 176.300 0.005 0.000 1.144 44 R CA 2.580 58.691 56.100 0.018 0.000 0.961 44 R CB -0.637 29.651 30.300 -0.021 0.000 0.877 44 R HN 0.817 nan 8.270 nan 0.000 0.444 45 H N -1.077 118.070 119.070 0.128 0.000 2.326 45 H HA -0.002 4.554 4.556 -0.001 0.000 0.301 45 H C 2.182 177.537 175.328 0.045 0.000 1.081 45 H CA 1.992 58.088 56.048 0.080 0.000 1.334 45 H CB -0.511 29.276 29.762 0.041 0.000 1.385 45 H HN 0.239 nan 8.280 nan 0.000 0.504 46 T N 1.321 115.978 114.554 0.172 0.000 2.720 46 T HA -0.248 4.102 4.350 -0.001 0.000 0.268 46 T C 1.753 176.480 174.700 0.044 0.000 1.037 46 T CA 1.380 63.521 62.100 0.068 0.000 1.144 46 T CB -0.408 68.479 68.868 0.032 0.000 0.864 46 T HN 0.577 nan 8.240 nan 0.000 0.444 47 W N 2.329 123.597 121.300 -0.053 0.000 2.355 47 W HA -0.143 4.517 4.660 0.000 0.000 0.309 47 W C 2.026 178.520 176.519 -0.042 0.000 1.206 47 W CA 1.513 58.809 57.345 -0.081 0.000 1.284 47 W CB -0.353 29.019 29.460 -0.146 0.000 1.145 47 W HN 0.376 nan 8.180 nan 0.000 0.502 48 E N 0.728 120.837 120.200 -0.151 0.000 2.209 48 E HA -0.238 4.111 4.350 -0.001 0.000 0.196 48 E C 2.326 178.746 176.600 -0.299 0.000 0.993 48 E CA 2.124 58.371 56.400 -0.255 0.000 0.819 48 E CB -0.224 29.480 29.700 0.006 0.000 0.745 48 E HN 0.264 nan 8.360 nan 0.000 0.477 49 S N -0.182 115.390 115.700 -0.214 0.000 2.436 49 S HA -0.045 4.424 4.470 -0.001 0.000 0.228 49 S C 1.970 176.406 174.600 -0.272 0.000 1.014 49 S CA 0.493 58.574 58.200 -0.199 0.000 0.950 49 S CB -0.342 62.777 63.200 -0.135 0.000 0.784 49 S HN 0.305 nan 8.310 nan 0.000 0.504 50 I N 1.725 122.081 120.570 -0.356 0.000 2.163 50 I HA 0.099 4.268 4.170 -0.001 0.000 0.240 50 I C 2.334 178.149 176.117 -0.504 0.000 1.081 50 I CA 0.983 62.061 61.300 -0.370 0.000 1.353 50 I CB -1.251 36.581 38.000 -0.281 0.000 1.054 50 I HN 0.541 nan 8.210 nan 0.000 0.407 51 G N 1.985 110.251 108.800 -0.890 0.000 2.155 51 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.257 51 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.257 51 G C 0.216 174.780 174.900 -0.560 0.000 0.983 51 G CA 0.593 45.243 45.100 -0.748 0.000 0.676 51 G HN 0.688 nan 8.290 nan 0.000 0.528 52 R N -2.498 117.626 120.500 -0.626 0.000 2.824 52 R HA 0.570 4.909 4.340 -0.001 0.000 0.267 52 R C -3.448 172.901 176.300 0.082 0.000 1.035 52 R CA -1.476 54.558 56.100 -0.110 0.000 0.887 52 R CB -0.349 29.913 30.300 -0.064 0.000 1.262 52 R HN 0.060 nan 8.270 nan 0.000 0.487 53 P HA 0.150 nan 4.420 nan 0.000 0.271 53 P C -0.735 176.632 177.300 0.111 0.000 1.233 53 P CA -0.393 62.848 63.100 0.235 0.000 0.789 53 P CB 0.486 32.269 31.700 0.138 0.000 0.951 54 L N 3.050 124.327 121.223 0.091 0.000 2.276 54 L HA 0.391 4.730 4.340 -0.001 0.000 0.286 54 L C -2.180 174.698 176.870 0.012 0.000 1.024 54 L CA -2.320 52.550 54.840 0.050 0.000 0.826 54 L CB 1.383 43.477 42.059 0.058 0.000 1.211 54 L HN 0.167 nan 8.230 nan 0.000 0.422 55 P HA 0.029 nan 4.420 nan 0.000 0.268 55 P C 0.919 178.198 177.300 -0.034 0.000 1.208 55 P CA 0.521 63.615 63.100 -0.011 0.000 0.777 55 P CB 0.773 32.468 31.700 -0.007 0.000 0.875 56 G N 1.052 109.828 108.800 -0.041 0.000 2.196 56 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.268 56 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.268 56 G C 0.214 175.068 174.900 -0.078 0.000 0.975 56 G CA 0.282 45.347 45.100 -0.059 0.000 0.648 56 G HN 0.629 nan 8.290 nan 0.000 0.538 57 R N -0.925 119.531 120.500 -0.073 0.000 2.668 57 R HA 0.450 4.789 4.340 -0.001 0.000 0.272 57 R C -0.209 176.044 176.300 -0.077 0.000 1.019 57 R CA -0.936 55.110 56.100 -0.091 0.000 0.894 57 R CB 1.261 31.491 30.300 -0.117 0.000 1.228 57 R HN 0.093 nan 8.270 nan 0.000 0.460 58 K N 2.349 122.698 120.400 -0.085 0.000 2.165 58 K HA 0.042 4.361 4.320 -0.001 0.000 0.270 58 K C -0.716 175.821 176.600 -0.105 0.000 1.091 58 K CA 0.195 56.430 56.287 -0.086 0.000 1.019 58 K CB -0.109 32.342 32.500 -0.081 0.000 1.101 58 K HN 0.484 nan 8.250 nan 0.000 0.397 59 N N 5.783 124.418 118.700 -0.110 0.000 2.406 59 N HA 0.028 4.768 4.740 -0.001 0.000 0.269 59 N C -0.493 174.868 175.510 -0.248 0.000 1.210 59 N CA 0.072 53.035 53.050 -0.145 0.000 0.966 59 N CB 0.414 38.839 38.487 -0.103 0.000 1.293 59 N HN 0.357 nan 8.380 nan 0.000 0.491 60 I N 3.566 124.004 120.570 -0.221 0.000 2.331 60 I HA 0.248 4.417 4.170 -0.001 0.000 0.292 60 I C -0.145 175.791 176.117 -0.302 0.000 0.998 60 I CA -0.730 60.422 61.300 -0.247 0.000 1.267 60 I CB 0.823 38.732 38.000 -0.152 0.000 1.386 60 I HN 0.213 nan 8.210 nan 0.000 0.476 61 I N 7.213 127.516 120.570 -0.445 0.000 2.607 61 I HA 0.378 4.548 4.170 -0.001 0.000 0.305 61 I C -0.352 175.676 176.117 -0.148 0.000 0.995 61 I CA -1.075 59.958 61.300 -0.446 0.000 1.148 61 I CB 1.434 38.817 38.000 -1.028 0.000 1.323 61 I HN 0.279 nan 8.210 nan 0.000 0.461 62 L N 3.591 124.787 121.223 -0.044 0.000 2.318 62 L HA 0.542 4.881 4.340 -0.001 0.000 0.277 62 L C -0.432 176.499 176.870 0.101 0.000 1.008 62 L CA 0.043 54.917 54.840 0.056 0.000 0.846 62 L CB 0.690 42.791 42.059 0.071 0.000 1.220 62 L HN 0.693 nan 8.230 nan 0.000 0.423 63 S N 0.752 116.544 115.700 0.154 0.000 2.548 63 S HA 0.391 4.860 4.470 -0.001 0.000 0.276 63 S C 0.931 175.580 174.600 0.083 0.000 1.129 63 S CA 0.010 58.295 58.200 0.141 0.000 0.931 63 S CB 1.616 64.950 63.200 0.223 0.000 1.068 63 S HN 0.679 nan 8.310 nan 0.000 0.480 64 S N 3.542 119.269 115.700 0.045 0.000 2.406 64 S HA 0.040 4.509 4.470 -0.001 0.000 0.228 64 S C 0.782 175.381 174.600 -0.001 0.000 1.020 64 S CA 0.329 58.544 58.200 0.024 0.000 0.965 64 S CB -0.340 62.872 63.200 0.020 0.000 0.798 64 S HN 0.764 nan 8.310 nan 0.000 0.488 65 Q N 1.789 121.578 119.800 -0.019 0.000 2.189 65 Q HA 0.383 4.722 4.340 -0.001 0.000 0.193 65 Q C -2.557 173.356 176.000 -0.146 0.000 1.034 65 Q CA -2.330 53.430 55.803 -0.071 0.000 1.062 65 Q CB -0.155 28.539 28.738 -0.073 0.000 1.118 65 Q HN 0.258 nan 8.270 nan 0.000 0.569 66 P HA 0.039 nan 4.420 nan 0.000 0.276 66 P C -0.408 176.460 177.300 -0.720 0.000 1.243 66 P CA -0.012 62.875 63.100 -0.355 0.000 0.768 66 P CB 0.332 31.876 31.700 -0.261 0.000 0.856 67 G N 2.577 110.728 108.800 -1.083 0.000 2.287 67 G HA2 0.180 4.139 3.960 -0.001 0.000 0.235 67 G HA3 0.180 4.139 3.960 -0.001 0.000 0.235 67 G C 0.651 174.733 174.900 -1.363 0.000 1.258 67 G CA 0.008 43.678 45.100 -2.383 0.000 0.884 67 G HN 0.612 nan 8.290 nan 0.000 0.518 68 T N -1.470 112.359 114.554 -1.208 0.000 3.442 68 T HA 0.347 4.697 4.350 -0.001 0.000 0.295 68 T C -0.346 174.415 174.700 0.101 0.000 1.007 68 T CA -0.316 61.601 62.100 -0.305 0.000 0.962 68 T CB 0.462 69.194 68.868 -0.227 0.000 1.187 68 T HN 0.533 nan 8.240 nan 0.000 0.490 69 D N 0.329 120.867 120.400 0.229 0.000 2.804 69 D HA 0.114 4.753 4.640 -0.001 0.000 0.209 69 D C -0.642 175.811 176.300 0.256 0.000 1.314 69 D CA -0.299 53.859 54.000 0.264 0.000 0.894 69 D CB 1.926 42.920 40.800 0.324 0.000 1.615 69 D HN -0.026 nan 8.370 nan 0.000 0.571 70 D N 2.287 122.769 120.400 0.137 0.000 2.347 70 D HA -0.015 4.624 4.640 -0.001 0.000 0.215 70 D C 1.539 177.888 176.300 0.082 0.000 0.976 70 D CA 0.339 54.402 54.000 0.104 0.000 0.884 70 D CB 0.623 41.454 40.800 0.053 0.000 0.915 70 D HN 0.391 nan 8.370 nan 0.000 0.526 71 R N 0.602 121.146 120.500 0.074 0.000 2.148 71 R HA -0.013 4.326 4.340 -0.001 0.000 0.227 71 R C 0.964 177.243 176.300 -0.034 0.000 1.103 71 R CA 0.489 56.609 56.100 0.033 0.000 0.983 71 R CB 0.148 30.484 30.300 0.061 0.000 0.874 71 R HN 0.080 nan 8.270 nan 0.000 0.451 72 V N -1.581 118.263 119.914 -0.116 0.000 2.495 72 V HA 0.348 4.467 4.120 -0.001 0.000 0.298 72 V C -0.075 175.791 176.094 -0.381 0.000 1.031 72 V CA -1.054 61.041 62.300 -0.341 0.000 0.871 72 V CB 1.946 33.308 31.823 -0.769 0.000 0.988 72 V HN -0.120 nan 8.190 nan 0.000 0.432 73 T N 5.274 119.652 114.554 -0.293 0.000 2.761 73 T HA 0.202 4.551 4.350 -0.001 0.000 0.287 73 T C -0.416 174.120 174.700 -0.274 0.000 0.931 73 T CA 0.548 62.548 62.100 -0.166 0.000 1.164 73 T CB -0.377 68.417 68.868 -0.123 0.000 0.876 73 T HN 0.702 nan 8.240 nan 0.000 0.534 74 W N 3.199 124.409 121.300 -0.150 0.000 2.359 74 W HA 0.582 5.241 4.660 -0.003 0.000 0.344 74 W C 0.156 176.622 176.519 -0.088 0.000 1.170 74 W CA -0.732 56.527 57.345 -0.144 0.000 1.296 74 W CB 0.580 29.949 29.460 -0.151 0.000 1.197 74 W HN 0.514 nan 8.180 nan 0.000 0.618 75 V N -0.984 119.035 119.914 0.175 0.000 3.181 75 V HA 0.600 4.720 4.120 -0.001 0.000 0.308 75 V C -0.343 175.811 176.094 0.100 0.000 1.214 75 V CA -1.552 60.810 62.300 0.103 0.000 1.053 75 V CB 2.431 34.289 31.823 0.059 0.000 1.069 75 V HN 0.692 nan 8.190 nan 0.000 0.441 76 K N 0.901 121.341 120.400 0.067 0.000 2.501 76 K HA 0.464 4.783 4.320 -0.001 0.000 0.204 76 K C 0.095 176.721 176.600 0.043 0.000 1.067 76 K CA 0.559 56.877 56.287 0.052 0.000 1.060 76 K CB 1.178 33.697 32.500 0.033 0.000 0.873 76 K HN 0.914 nan 8.250 nan 0.000 0.540 77 S N -0.744 114.985 115.700 0.048 0.000 2.543 77 S HA 0.184 4.653 4.470 -0.001 0.000 0.273 77 S C 0.910 175.543 174.600 0.055 0.000 1.152 77 S CA -0.771 57.452 58.200 0.037 0.000 0.910 77 S CB 1.689 64.902 63.200 0.021 0.000 1.105 77 S HN -0.158 nan 8.310 nan 0.000 0.465 78 V N 2.890 122.820 119.914 0.027 0.000 2.278 78 V HA -0.194 3.925 4.120 -0.001 0.000 0.251 78 V C 2.276 178.408 176.094 0.065 0.000 1.062 78 V CA 2.561 64.874 62.300 0.023 0.000 1.038 78 V CB -0.702 30.980 31.823 -0.236 0.000 0.646 78 V HN 0.946 nan 8.190 nan 0.000 0.447 79 D N -0.785 119.623 120.400 0.014 0.000 2.149 79 D HA -0.179 4.460 4.640 -0.001 0.000 0.198 79 D C 2.181 178.509 176.300 0.045 0.000 0.990 79 D CA 1.331 55.347 54.000 0.026 0.000 0.839 79 D CB -0.054 40.750 40.800 0.006 0.000 0.948 79 D HN 0.587 nan 8.370 nan 0.000 0.460 80 E N 0.740 120.967 120.200 0.045 0.000 2.012 80 E HA -0.183 4.166 4.350 -0.001 0.000 0.197 80 E C 2.203 178.835 176.600 0.053 0.000 1.007 80 E CA 0.939 57.364 56.400 0.042 0.000 0.816 80 E CB -0.127 29.598 29.700 0.042 0.000 0.762 80 E HN 0.135 nan 8.360 nan 0.000 0.451 81 A N 1.637 124.503 122.820 0.077 0.000 1.894 81 A HA -0.271 4.048 4.320 -0.001 0.000 0.220 81 A C 2.210 179.843 177.584 0.081 0.000 1.237 81 A CA 2.157 54.245 52.037 0.085 0.000 0.660 81 A CB -1.130 17.982 19.000 0.188 0.000 0.835 81 A HN 0.276 nan 8.150 nan 0.000 0.461 82 I N -0.593 120.057 120.570 0.133 0.000 2.361 82 I HA -0.266 3.903 4.170 -0.001 0.000 0.251 82 I C 2.892 179.044 176.117 0.058 0.000 1.133 82 I CA 0.982 62.351 61.300 0.116 0.000 1.413 82 I CB -0.499 37.592 38.000 0.152 0.000 1.073 82 I HN 0.407 nan 8.210 nan 0.000 0.424 83 A N 1.149 123.997 122.820 0.047 0.000 1.855 83 A HA -0.083 4.237 4.320 -0.001 0.000 0.215 83 A C 2.583 180.175 177.584 0.014 0.000 1.191 83 A CA 1.531 53.584 52.037 0.027 0.000 0.613 83 A CB -0.972 18.042 19.000 0.023 0.000 0.829 83 A HN 0.389 nan 8.150 nan 0.000 0.442 84 A N -1.085 121.742 122.820 0.012 0.000 2.159 84 A HA -0.236 4.083 4.320 -0.001 0.000 0.222 84 A C 2.127 179.701 177.584 -0.017 0.000 1.163 84 A CA 1.935 53.969 52.037 -0.004 0.000 0.664 84 A CB -1.233 17.761 19.000 -0.011 0.000 0.803 84 A HN 0.640 nan 8.150 nan 0.000 0.470 85 C N -2.615 116.677 119.300 -0.012 0.000 2.631 85 C HA 0.523 4.982 4.460 -0.001 0.000 0.283 85 C C 1.901 176.880 174.990 -0.019 0.000 1.295 85 C CA 0.625 59.629 59.018 -0.024 0.000 1.697 85 C CB -1.084 26.641 27.740 -0.025 0.000 2.128 85 C HN 1.235 nan 8.230 nan 0.000 0.503 86 G N -0.062 108.733 108.800 -0.008 0.000 2.378 86 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.198 86 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.198 86 G C -1.246 173.650 174.900 -0.005 0.000 1.223 86 G CA 0.007 45.103 45.100 -0.007 0.000 1.088 86 G HN 0.288 nan 8.290 nan 0.000 0.530 87 D N 1.063 121.459 120.400 -0.008 0.000 2.845 87 D HA 0.433 5.072 4.640 -0.001 0.000 0.235 87 D C 0.776 177.070 176.300 -0.011 0.000 1.158 87 D CA 0.727 54.723 54.000 -0.007 0.000 0.990 87 D CB 0.233 41.030 40.800 -0.004 0.000 1.094 87 D HN 0.881 nan 8.370 nan 0.000 0.486 88 V N -0.794 119.113 119.914 -0.013 0.000 2.667 88 V HA 0.578 4.697 4.120 -0.001 0.000 0.308 88 V C -1.585 174.502 176.094 -0.012 0.000 1.048 88 V CA -1.462 60.827 62.300 -0.019 0.000 0.928 88 V CB 1.738 33.542 31.823 -0.032 0.000 1.004 88 V HN -0.022 nan 8.190 nan 0.000 0.444 89 P HA 0.118 nan 4.420 nan 0.000 0.229 89 P C 0.096 177.395 177.300 -0.002 0.000 1.160 89 P CA 0.891 63.987 63.100 -0.007 0.000 0.777 89 P CB 0.316 32.009 31.700 -0.011 0.000 0.814 90 E N -0.206 119.985 120.200 -0.015 0.000 2.506 90 E HA 0.354 4.704 4.350 -0.001 0.000 0.308 90 E C -1.613 174.960 176.600 -0.044 0.000 0.931 90 E CA -0.594 55.797 56.400 -0.014 0.000 0.800 90 E CB 0.983 30.678 29.700 -0.007 0.000 1.292 90 E HN -0.191 nan 8.360 nan 0.000 0.401 91 I N 4.312 124.862 120.570 -0.034 0.000 2.336 91 I HA 0.314 4.483 4.170 -0.001 0.000 0.292 91 I C -0.079 175.979 176.117 -0.099 0.000 0.991 91 I CA -0.500 60.758 61.300 -0.070 0.000 1.227 91 I CB 1.394 39.365 38.000 -0.050 0.000 1.366 91 I HN 0.474 nan 8.210 nan 0.000 0.466 92 M N 6.585 126.094 119.600 -0.151 0.000 2.080 92 M HA 0.357 4.836 4.480 -0.001 0.000 0.350 92 M C -0.714 175.476 176.300 -0.184 0.000 1.173 92 M CA -0.594 54.600 55.300 -0.176 0.000 1.052 92 M CB 1.130 33.576 32.600 -0.257 0.000 1.577 92 M HN 0.140 nan 8.290 nan 0.000 0.455 93 V N 6.048 125.867 119.914 -0.159 0.000 2.350 93 V HA 0.271 4.390 4.120 -0.001 0.000 0.276 93 V C 1.005 177.076 176.094 -0.039 0.000 1.028 93 V CA -0.371 61.798 62.300 -0.219 0.000 0.860 93 V CB 1.009 32.648 31.823 -0.306 0.000 0.990 93 V HN 0.867 nan 8.190 nan 0.000 0.453 94 I N 2.462 122.990 120.570 -0.070 0.000 3.891 94 I HA 0.744 4.914 4.170 -0.001 0.000 0.331 94 I C 0.784 176.827 176.117 -0.123 0.000 1.406 94 I CA 0.349 61.679 61.300 0.049 0.000 1.139 94 I CB -0.253 37.849 38.000 0.170 0.000 1.056 94 I HN 0.752 nan 8.210 nan 0.000 0.399 95 G N 0.415 108.858 108.800 -0.596 0.000 2.685 95 G HA2 0.015 3.974 3.960 -0.001 0.000 0.387 95 G HA3 0.015 3.974 3.960 -0.001 0.000 0.387 95 G C 0.077 174.748 174.900 -0.382 0.000 1.324 95 G CA -0.563 43.948 45.100 -0.981 0.000 0.878 95 G HN 0.661 nan 8.290 nan 0.000 0.527 96 G N -0.775 107.902 108.800 -0.206 0.000 2.803 96 G HA2 0.577 4.537 3.960 -0.001 0.000 0.177 96 G HA3 0.577 4.537 3.960 -0.001 0.000 0.177 96 G C 1.702 176.517 174.900 -0.141 0.000 1.629 96 G CA 1.317 46.325 45.100 -0.153 0.000 1.077 96 G HN 1.931 nan 8.290 nan 0.000 0.556 97 G N -0.045 108.825 108.800 0.116 0.000 2.771 97 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.214 97 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.214 97 G C 1.809 176.799 174.900 0.150 0.000 1.331 97 G CA 1.801 47.029 45.100 0.214 0.000 0.812 97 G HN 0.658 nan 8.290 nan 0.000 0.628 98 R N -0.061 120.502 120.500 0.105 0.000 2.165 98 R HA -0.176 4.163 4.340 -0.001 0.000 0.254 98 R C 2.486 178.851 176.300 0.109 0.000 1.153 98 R CA 2.436 58.595 56.100 0.099 0.000 0.971 98 R CB -0.947 29.412 30.300 0.098 0.000 0.878 98 R HN 0.259 nan 8.270 nan 0.000 0.449 99 V N -0.140 119.828 119.914 0.089 0.000 2.407 99 V HA -0.234 3.886 4.120 -0.001 0.000 0.248 99 V C 1.961 178.196 176.094 0.235 0.000 1.055 99 V CA 1.869 64.254 62.300 0.141 0.000 1.049 99 V CB -0.811 31.012 31.823 0.001 0.000 0.662 99 V HN 0.289 nan 8.190 nan 0.000 0.455 100 Y N 0.777 121.160 120.300 0.138 0.000 2.089 100 Y HA -0.213 4.336 4.550 -0.001 0.000 0.282 100 Y C 2.623 178.539 175.900 0.027 0.000 1.139 100 Y CA 1.549 59.683 58.100 0.056 0.000 1.123 100 Y CB -0.826 37.567 38.460 -0.111 0.000 0.980 100 Y HN 0.259 nan 8.280 nan 0.000 0.493 101 E N 0.036 120.334 120.200 0.163 0.000 2.136 101 E HA -0.346 4.003 4.350 -0.001 0.000 0.208 101 E C 2.086 178.735 176.600 0.082 0.000 1.035 101 E CA 2.352 58.798 56.400 0.077 0.000 0.838 101 E CB -0.132 29.612 29.700 0.074 0.000 0.748 101 E HN 0.584 nan 8.360 nan 0.000 0.459 102 Q N -1.419 118.438 119.800 0.094 0.000 2.167 102 Q HA -0.119 4.220 4.340 -0.001 0.000 0.202 102 Q C 1.652 177.598 176.000 -0.090 0.000 0.970 102 Q CA 1.075 56.869 55.803 -0.015 0.000 0.855 102 Q CB 0.051 28.739 28.738 -0.082 0.000 0.911 102 Q HN 0.334 nan 8.270 nan 0.000 0.438 103 F N -0.498 119.499 119.950 0.078 0.000 2.731 103 F HA 0.025 4.551 4.527 -0.002 0.000 0.298 103 F C 1.631 177.506 175.800 0.126 0.000 1.106 103 F CA -0.291 57.765 58.000 0.094 0.000 1.329 103 F CB 0.182 39.242 39.000 0.100 0.000 1.100 103 F HN 0.036 nan 8.300 nan 0.000 0.592 104 L N 2.531 123.931 121.223 0.294 0.000 1.997 104 L HA -0.136 4.203 4.340 -0.001 0.000 0.216 104 L C -0.810 176.218 176.870 0.264 0.000 1.074 104 L CA 2.498 57.491 54.840 0.256 0.000 0.763 104 L CB -2.075 40.074 42.059 0.149 0.000 0.890 104 L HN -0.086 nan 8.230 nan 0.000 0.434 105 P HA -0.166 nan 4.420 nan 0.000 0.221 105 P C 0.920 178.298 177.300 0.129 0.000 1.145 105 P CA 1.746 64.930 63.100 0.140 0.000 0.795 105 P CB -0.140 31.607 31.700 0.077 0.000 0.775 106 K N -1.545 118.951 120.400 0.159 0.000 2.352 106 K HA 0.343 4.662 4.320 -0.001 0.000 0.194 106 K C 1.115 177.835 176.600 0.200 0.000 1.038 106 K CA -0.032 56.348 56.287 0.154 0.000 1.023 106 K CB -0.036 32.558 32.500 0.157 0.000 0.840 106 K HN -0.020 nan 8.250 nan 0.000 0.519 107 A N 1.820 124.803 122.820 0.271 0.000 2.448 107 A HA 0.014 4.333 4.320 -0.001 0.000 0.239 107 A C 0.448 178.219 177.584 0.311 0.000 1.080 107 A CA 0.179 52.402 52.037 0.310 0.000 0.779 107 A CB 0.402 19.626 19.000 0.373 0.000 1.026 107 A HN 0.328 nan 8.150 nan 0.000 0.499 108 Q N -0.939 119.055 119.800 0.325 0.000 2.028 108 Q HA 0.228 4.567 4.340 -0.001 0.000 0.207 108 Q C -0.791 175.441 176.000 0.387 0.000 0.776 108 Q CA 0.077 56.025 55.803 0.241 0.000 1.015 108 Q CB 0.481 29.291 28.738 0.119 0.000 1.215 108 Q HN 0.724 nan 8.270 nan 0.000 0.445 109 K N 0.473 121.174 120.400 0.502 0.000 2.589 109 K HA 0.437 4.756 4.320 -0.001 0.000 0.265 109 K C -2.076 174.580 176.600 0.093 0.000 0.935 109 K CA -0.377 56.084 56.287 0.291 0.000 0.850 109 K CB 1.187 33.783 32.500 0.160 0.000 1.372 109 K HN 0.005 nan 8.250 nan 0.000 0.420 110 L N 2.767 123.886 121.223 -0.174 0.000 2.401 110 L HA 0.578 4.917 4.340 -0.001 0.000 0.266 110 L C -1.278 175.463 176.870 -0.215 0.000 0.991 110 L CA -1.114 53.611 54.840 -0.193 0.000 0.818 110 L CB 1.730 43.506 42.059 -0.472 0.000 1.321 110 L HN 0.563 nan 8.230 nan 0.000 0.413 111 Y N 2.994 123.271 120.300 -0.039 0.000 2.464 111 Y HA 0.621 5.170 4.550 -0.001 0.000 0.326 111 Y C -0.323 175.644 175.900 0.113 0.000 0.969 111 Y CA -0.448 57.718 58.100 0.111 0.000 1.270 111 Y CB 1.388 39.869 38.460 0.035 0.000 1.103 111 Y HN 0.348 nan 8.280 nan 0.000 0.491 112 L N 2.260 123.594 121.223 0.186 0.000 2.330 112 L HA 0.736 5.075 4.340 -0.001 0.000 0.271 112 L C 0.031 176.912 176.870 0.018 0.000 1.013 112 L CA -0.707 54.089 54.840 -0.073 0.000 0.816 112 L CB 1.985 43.764 42.059 -0.467 0.000 1.287 112 L HN 0.369 nan 8.230 nan 0.000 0.435 113 T N 0.549 115.041 114.554 -0.104 0.000 2.912 113 T HA 0.316 4.665 4.350 -0.001 0.000 0.326 113 T C -0.628 173.922 174.700 -0.251 0.000 1.080 113 T CA -0.488 61.607 62.100 -0.009 0.000 1.000 113 T CB -0.188 68.757 68.868 0.129 0.000 1.008 113 T HN 0.317 nan 8.240 nan 0.000 0.473 114 H N 3.694 122.698 119.070 -0.110 0.000 2.782 114 H HA 0.250 4.805 4.556 -0.001 0.000 0.285 114 H C -0.000 175.199 175.328 -0.215 0.000 1.093 114 H CA -0.621 55.331 56.048 -0.160 0.000 1.410 114 H CB 0.584 30.282 29.762 -0.107 0.000 1.439 114 H HN 0.320 nan 8.280 nan 0.000 0.469 115 I N 3.298 123.734 120.570 -0.222 0.000 2.428 115 I HA -0.018 4.151 4.170 -0.001 0.000 0.289 115 I C 0.671 176.639 176.117 -0.249 0.000 1.019 115 I CA -0.985 60.113 61.300 -0.336 0.000 1.351 115 I CB 0.706 38.274 38.000 -0.721 0.000 1.412 115 I HN 0.391 nan 8.210 nan 0.000 0.513 116 D N 6.157 126.441 120.400 -0.193 0.000 2.639 116 D HA 0.565 5.204 4.640 -0.001 0.000 0.233 116 D C -0.263 175.923 176.300 -0.190 0.000 1.161 116 D CA 0.161 54.086 54.000 -0.126 0.000 1.003 116 D CB 0.445 41.226 40.800 -0.032 0.000 1.034 116 D HN 0.582 nan 8.370 nan 0.000 0.514 117 A N 1.097 123.743 122.820 -0.290 0.000 2.547 117 A HA 0.485 4.804 4.320 -0.001 0.000 0.297 117 A C -0.592 176.908 177.584 -0.139 0.000 1.056 117 A CA -0.774 51.076 52.037 -0.311 0.000 0.688 117 A CB 1.725 20.218 19.000 -0.844 0.000 1.282 117 A HN 0.116 nan 8.150 nan 0.000 0.400 118 E N 1.329 121.504 120.200 -0.042 0.000 2.070 118 E HA 0.462 4.811 4.350 -0.001 0.000 0.261 118 E C -0.828 175.796 176.600 0.039 0.000 0.926 118 E CA -0.357 56.046 56.400 0.005 0.000 0.760 118 E CB 1.304 31.017 29.700 0.022 0.000 1.133 118 E HN 0.657 nan 8.360 nan 0.000 0.420 119 V N 0.474 120.423 119.914 0.058 0.000 2.823 119 V HA 0.444 4.563 4.120 -0.001 0.000 0.312 119 V C -0.177 175.975 176.094 0.096 0.000 1.072 119 V CA -1.246 61.108 62.300 0.090 0.000 0.937 119 V CB 1.880 33.782 31.823 0.131 0.000 1.013 119 V HN 0.563 nan 8.190 nan 0.000 0.430 120 E N 2.224 122.474 120.200 0.083 0.000 2.344 120 E HA 0.579 4.928 4.350 -0.001 0.000 0.270 120 E C 0.109 176.750 176.600 0.069 0.000 1.021 120 E CA 0.324 56.774 56.400 0.084 0.000 0.887 120 E CB 0.790 30.530 29.700 0.067 0.000 0.997 120 E HN 1.242 nan 8.360 nan 0.000 0.429 121 G N 2.834 111.679 108.800 0.075 0.000 2.672 121 G HA2 0.267 4.227 3.960 -0.001 0.000 0.292 121 G HA3 0.267 4.227 3.960 -0.001 0.000 0.292 121 G C -0.669 174.265 174.900 0.057 0.000 1.375 121 G CA -0.396 44.704 45.100 -0.001 0.000 0.890 121 G HN 0.690 nan 8.290 nan 0.000 0.476 122 D N -1.692 118.713 120.400 0.007 0.000 2.398 122 D HA 0.182 4.822 4.640 -0.001 0.000 0.210 122 D C 0.525 176.878 176.300 0.088 0.000 1.094 122 D CA 0.092 54.142 54.000 0.083 0.000 0.839 122 D CB 0.705 41.528 40.800 0.039 0.000 0.963 122 D HN 0.286 nan 8.370 nan 0.000 0.506 123 T N -0.104 114.399 114.554 -0.084 0.000 2.937 123 T HA 0.338 4.687 4.350 -0.001 0.000 0.297 123 T C -0.869 173.684 174.700 -0.245 0.000 0.991 123 T CA -0.768 61.328 62.100 -0.007 0.000 0.990 123 T CB 1.592 70.475 68.868 0.024 0.000 0.991 123 T HN 0.095 nan 8.240 nan 0.000 0.440 124 H N 1.005 120.167 119.070 0.153 0.000 2.676 124 H HA 0.542 5.097 4.556 -0.001 0.000 0.352 124 H C -1.004 174.477 175.328 0.255 0.000 1.193 124 H CA -0.732 55.431 56.048 0.192 0.000 1.243 124 H CB 1.846 31.693 29.762 0.143 0.000 1.751 124 H HN 0.484 nan 8.280 nan 0.000 0.567 125 F N 2.208 122.270 119.950 0.187 0.000 2.397 125 F HA 0.277 4.803 4.527 -0.001 0.000 0.331 125 F C -1.978 173.910 175.800 0.147 0.000 1.090 125 F CA -2.272 55.793 58.000 0.108 0.000 1.065 125 F CB 0.855 39.871 39.000 0.026 0.000 1.184 125 F HN 0.259 nan 8.300 nan 0.000 0.499 126 P HA -0.086 nan 4.420 nan 0.000 0.264 126 P C -0.864 176.470 177.300 0.056 0.000 1.183 126 P CA 0.213 63.186 63.100 -0.213 0.000 0.763 126 P CB 0.374 31.858 31.700 -0.361 0.000 0.807 127 D N 3.414 123.877 120.400 0.105 0.000 2.359 127 D HA 0.004 4.643 4.640 -0.001 0.000 0.250 127 D C -0.125 176.285 176.300 0.184 0.000 1.264 127 D CA -0.188 53.890 54.000 0.131 0.000 0.911 127 D CB -0.069 40.770 40.800 0.065 0.000 1.056 127 D HN 0.212 nan 8.370 nan 0.000 0.499 128 Y N 1.335 121.746 120.300 0.184 0.000 2.295 128 Y HA 0.465 5.015 4.550 -0.001 0.000 0.331 128 Y C 0.203 176.252 175.900 0.248 0.000 1.311 128 Y CA -1.324 56.917 58.100 0.234 0.000 1.430 128 Y CB 0.343 38.900 38.460 0.161 0.000 1.339 128 Y HN 0.230 nan 8.280 nan 0.000 0.552 129 E N 1.864 122.319 120.200 0.425 0.000 2.176 129 E HA 0.338 4.688 4.350 -0.001 0.000 0.267 129 E C -2.216 174.614 176.600 0.383 0.000 0.893 129 E CA -2.553 53.999 56.400 0.252 0.000 0.761 129 E CB 1.766 31.575 29.700 0.181 0.000 1.133 129 E HN 0.427 nan 8.360 nan 0.000 0.409 130 P HA -0.195 nan 4.420 nan 0.000 0.214 130 P C 0.848 178.292 177.300 0.240 0.000 1.163 130 P CA 1.054 64.300 63.100 0.244 0.000 0.889 130 P CB 0.192 31.959 31.700 0.112 0.000 0.790 131 D N -0.579 119.910 120.400 0.148 0.000 2.191 131 D HA -0.208 4.431 4.640 -0.001 0.000 0.195 131 D C 1.225 177.568 176.300 0.071 0.000 1.003 131 D CA 1.455 55.512 54.000 0.094 0.000 0.867 131 D CB -0.571 40.265 40.800 0.059 0.000 0.926 131 D HN 0.096 nan 8.370 nan 0.000 0.450 132 D N -1.068 119.372 120.400 0.067 0.000 2.162 132 D HA -0.053 4.587 4.640 -0.001 0.000 0.203 132 D C 0.325 176.453 176.300 -0.286 0.000 0.967 132 D CA 0.421 54.326 54.000 -0.159 0.000 0.840 132 D CB -0.318 40.301 40.800 -0.301 0.000 0.972 132 D HN 0.351 nan 8.370 nan 0.000 0.482 133 W N 1.340 122.716 121.300 0.126 0.000 2.438 133 W HA 0.327 4.986 4.660 -0.002 0.000 0.324 133 W C 0.620 177.200 176.519 0.102 0.000 1.119 133 W CA -0.785 56.634 57.345 0.123 0.000 1.221 133 W CB 1.209 30.785 29.460 0.193 0.000 1.253 133 W HN -0.294 nan 8.180 nan 0.000 0.555 134 E N 2.303 122.715 120.200 0.353 0.000 2.149 134 E HA 0.137 4.486 4.350 -0.001 0.000 0.255 134 E C -0.518 176.217 176.600 0.225 0.000 0.888 134 E CA -0.375 56.159 56.400 0.223 0.000 0.742 134 E CB 1.144 30.927 29.700 0.138 0.000 1.164 134 E HN 0.300 nan 8.360 nan 0.000 0.422 135 S N 3.478 119.298 115.700 0.202 0.000 2.670 135 S HA -0.031 4.439 4.470 -0.001 0.000 0.308 135 S C 0.846 175.540 174.600 0.157 0.000 1.232 135 S CA -0.005 58.298 58.200 0.172 0.000 1.126 135 S CB -0.013 63.271 63.200 0.139 0.000 0.897 135 S HN 0.498 nan 8.310 nan 0.000 0.508 136 V N 4.012 124.031 119.914 0.176 0.000 3.271 136 V HA 0.633 4.752 4.120 -0.001 0.000 0.327 136 V C -0.297 175.973 176.094 0.293 0.000 1.389 136 V CA -0.394 62.014 62.300 0.181 0.000 1.156 136 V CB -1.229 30.678 31.823 0.141 0.000 1.103 136 V HN 0.764 nan 8.190 nan 0.000 0.453 137 F N -0.817 119.178 119.950 0.075 0.000 2.686 137 F HA 0.667 5.194 4.527 -0.001 0.000 0.315 137 F C -1.238 174.629 175.800 0.112 0.000 1.088 137 F CA -0.208 57.849 58.000 0.095 0.000 1.034 137 F CB 0.921 39.990 39.000 0.114 0.000 1.280 137 F HN -0.121 nan 8.300 nan 0.000 0.463 138 S N 3.656 118.911 115.700 -0.742 0.000 2.546 138 S HA 0.676 5.145 4.470 -0.001 0.000 0.274 138 S C -1.796 172.316 174.600 -0.814 0.000 1.121 138 S CA -0.664 57.197 58.200 -0.566 0.000 0.887 138 S CB 2.324 65.383 63.200 -0.234 0.000 1.094 138 S HN 0.725 nan 8.310 nan 0.000 0.474 139 E N 1.548 121.480 120.200 -0.447 0.000 2.343 139 E HA 0.380 4.729 4.350 -0.001 0.000 0.286 139 E C -1.944 174.512 176.600 -0.241 0.000 0.915 139 E CA -0.410 55.819 56.400 -0.285 0.000 0.784 139 E CB 1.162 30.851 29.700 -0.018 0.000 1.251 139 E HN 0.442 nan 8.360 nan 0.000 0.407 140 F N 4.233 123.874 119.950 -0.515 0.000 2.470 140 F HA 0.572 5.098 4.527 -0.001 0.000 0.329 140 F C -0.860 174.295 175.800 -1.074 0.000 1.072 140 F CA -0.151 57.477 58.000 -0.620 0.000 0.989 140 F CB 1.152 39.900 39.000 -0.421 0.000 1.193 140 F HN 0.450 nan 8.300 nan 0.000 0.481 141 H N 3.213 121.220 119.070 -1.773 0.000 3.026 141 H HA 0.153 4.708 4.556 -0.001 0.000 0.352 141 H C -1.387 172.969 175.328 -1.621 0.000 1.090 141 H CA -0.934 54.285 56.048 -1.381 0.000 1.268 141 H CB 1.889 30.869 29.762 -1.303 0.000 1.816 141 H HN 0.553 nan 8.280 nan 0.000 0.518 142 D N 1.210 121.257 120.400 -0.589 0.000 2.344 142 D HA 0.333 4.972 4.640 -0.001 0.000 0.244 142 D C 0.371 176.541 176.300 -0.218 0.000 1.134 142 D CA -0.201 53.633 54.000 -0.278 0.000 0.930 142 D CB 1.625 42.440 40.800 0.025 0.000 1.175 142 D HN 0.655 nan 8.370 nan 0.000 0.437 143 A N 1.922 124.681 122.820 -0.101 0.000 2.455 143 A HA 0.297 4.616 4.320 -0.001 0.000 0.244 143 A C 0.116 177.704 177.584 0.006 0.000 1.099 143 A CA 0.224 52.255 52.037 -0.011 0.000 0.786 143 A CB 0.282 19.280 19.000 -0.003 0.000 1.051 143 A HN 0.733 nan 8.150 nan 0.000 0.508 144 D N -2.761 117.655 120.400 0.026 0.000 2.946 144 D HA 0.476 5.116 4.640 -0.001 0.000 0.337 144 D C 0.598 176.906 176.300 0.015 0.000 1.332 144 D CA 0.099 54.113 54.000 0.023 0.000 0.935 144 D CB 0.417 41.239 40.800 0.037 0.000 1.440 144 D HN 0.625 nan 8.370 nan 0.000 0.540 145 A N -0.542 122.288 122.820 0.016 0.000 1.917 145 A HA -0.241 4.078 4.320 -0.001 0.000 0.219 145 A C 1.905 179.494 177.584 0.009 0.000 1.182 145 A CA 2.403 54.446 52.037 0.010 0.000 0.633 145 A CB -0.865 18.143 19.000 0.013 0.000 0.819 145 A HN 0.564 nan 8.150 nan 0.000 0.448 146 Q N -0.733 119.078 119.800 0.019 0.000 2.324 146 Q HA 0.103 4.442 4.340 -0.001 0.000 0.207 146 Q C -0.137 175.878 176.000 0.025 0.000 0.928 146 Q CA 0.486 56.301 55.803 0.021 0.000 0.890 146 Q CB 0.152 28.906 28.738 0.026 0.000 1.001 146 Q HN 0.637 nan 8.270 nan 0.000 0.517 147 N N 1.363 120.089 118.700 0.042 0.000 2.609 147 N HA 0.074 4.813 4.740 -0.001 0.000 0.234 147 N C -0.117 175.421 175.510 0.048 0.000 1.001 147 N CA -0.028 53.055 53.050 0.057 0.000 0.926 147 N CB 1.477 40.015 38.487 0.085 0.000 1.130 147 N HN 0.059 nan 8.380 nan 0.000 0.510 148 S N 1.491 117.185 115.700 -0.010 0.000 2.571 148 S HA -0.096 4.373 4.470 -0.001 0.000 0.245 148 S C 0.131 174.573 174.600 -0.263 0.000 0.976 148 S CA 0.921 59.041 58.200 -0.132 0.000 0.954 148 S CB -0.187 62.901 63.200 -0.187 0.000 0.756 148 S HN 0.577 nan 8.310 nan 0.000 0.535 149 H N -0.335 118.757 119.070 0.038 0.000 2.985 149 H HA 0.539 5.094 4.556 -0.001 0.000 0.360 149 H C -0.569 174.779 175.328 0.034 0.000 1.221 149 H CA -0.431 55.626 56.048 0.015 0.000 1.121 149 H CB 1.828 31.579 29.762 -0.019 0.000 1.854 149 H HN 0.248 nan 8.280 nan 0.000 0.551 150 S N 0.624 116.389 115.700 0.108 0.000 2.616 150 S HA 0.621 5.090 4.470 -0.001 0.000 0.277 150 S C -1.067 173.428 174.600 -0.175 0.000 1.234 150 S CA -0.673 57.421 58.200 -0.177 0.000 1.028 150 S CB 0.758 63.806 63.200 -0.254 0.000 0.988 150 S HN 0.598 nan 8.310 nan 0.000 0.522 151 Y N -2.366 117.604 120.300 -0.550 0.000 2.655 151 Y HA 0.807 5.356 4.550 -0.001 0.000 0.336 151 Y C -0.877 174.600 175.900 -0.705 0.000 1.154 151 Y CA -1.816 55.961 58.100 -0.538 0.000 1.055 151 Y CB 0.807 38.922 38.460 -0.575 0.000 1.295 151 Y HN 0.870 nan 8.280 nan 0.000 0.465 152 C N 2.642 121.732 119.300 -0.349 0.000 2.599 152 C HA 0.695 5.154 4.460 -0.001 0.000 0.354 152 C C -1.047 173.849 174.990 -0.156 0.000 1.092 152 C CA -0.863 57.956 59.018 -0.331 0.000 1.280 152 C CB -0.970 26.735 27.740 -0.058 0.000 1.829 152 C HN 0.625 nan 8.230 nan 0.000 0.454 153 F N 3.169 123.060 119.950 -0.099 0.000 2.440 153 F HA 0.588 5.115 4.527 -0.001 0.000 0.323 153 F C 0.709 176.528 175.800 0.033 0.000 1.192 153 F CA 0.156 58.031 58.000 -0.208 0.000 1.252 153 F CB 0.474 39.144 39.000 -0.551 0.000 1.214 153 F HN 0.576 nan 8.300 nan 0.000 0.578 154 E N 0.910 121.378 120.200 0.446 0.000 2.400 154 E HA 0.494 4.844 4.350 -0.001 0.000 0.285 154 E C -1.896 174.952 176.600 0.414 0.000 1.005 154 E CA -0.489 56.170 56.400 0.431 0.000 0.816 154 E CB 2.004 31.894 29.700 0.317 0.000 1.220 154 E HN 0.518 nan 8.360 nan 0.000 0.426 155 I N 4.254 125.072 120.570 0.413 0.000 2.478 155 I HA 0.346 4.515 4.170 -0.001 0.000 0.287 155 I C -1.309 174.863 176.117 0.090 0.000 1.042 155 I CA -0.852 60.521 61.300 0.121 0.000 1.067 155 I CB 1.279 39.245 38.000 -0.057 0.000 1.233 155 I HN 0.269 nan 8.210 nan 0.000 0.431 156 L N 5.743 126.962 121.223 -0.007 0.000 2.385 156 L HA 0.552 4.891 4.340 -0.001 0.000 0.273 156 L C -0.277 176.751 176.870 0.263 0.000 0.990 156 L CA -0.565 54.339 54.840 0.108 0.000 0.821 156 L CB 1.373 43.463 42.059 0.051 0.000 1.279 156 L HN 0.440 nan 8.230 nan 0.000 0.412 157 E N 1.816 122.247 120.200 0.385 0.000 2.231 157 E HA 0.374 4.723 4.350 -0.001 0.000 0.277 157 E C -0.637 176.198 176.600 0.392 0.000 0.999 157 E CA -0.920 55.711 56.400 0.385 0.000 0.827 157 E CB 2.100 31.900 29.700 0.166 0.000 1.101 157 E HN 0.395 nan 8.360 nan 0.000 0.393 158 R N 3.314 123.759 120.500 -0.092 0.000 2.242 158 R HA 0.091 4.430 4.340 -0.001 0.000 0.334 158 R C 0.439 176.514 176.300 -0.375 0.000 1.071 158 R CA -0.164 55.377 56.100 -0.930 0.000 0.922 158 R CB 0.417 29.981 30.300 -1.228 0.000 1.023 158 R HN 0.464 nan 8.270 nan 0.000 0.458 159 R N 0.000 120.330 120.500 -0.284 0.000 2.786 159 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 159 R CA 0.000 56.020 56.100 -0.133 0.000 0.921 159 R CB 0.000 30.263 30.300 -0.061 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535