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 3kfy_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 0.000 176.352 176.300 0.086 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.642 32.600 0.070 0.000 1.302 2 I N 2.424 123.067 120.570 0.121 0.000 2.342 2 I HA 0.464 4.652 4.170 0.029 0.000 0.291 2 I C -0.267 175.957 176.117 0.178 0.000 1.010 2 I CA -0.204 61.184 61.300 0.147 0.000 1.308 2 I CB 1.900 40.029 38.000 0.215 0.000 1.400 2 I HN 0.641 nan 8.210 nan 0.000 0.488 3 S N 6.603 122.399 115.700 0.160 0.000 2.542 3 S HA 0.672 5.160 4.470 0.029 0.000 0.293 3 S C -0.518 174.204 174.600 0.203 0.000 1.089 3 S CA -0.773 57.563 58.200 0.226 0.000 0.961 3 S CB 1.815 65.220 63.200 0.342 0.000 1.062 3 S HN 0.322 nan 8.310 nan 0.000 0.483 4 L N 2.571 123.937 121.223 0.238 0.000 2.325 4 L HA 0.660 5.018 4.340 0.029 0.000 0.278 4 L C -0.666 176.363 176.870 0.265 0.000 1.023 4 L CA -0.717 54.278 54.840 0.259 0.000 0.811 4 L CB 1.321 43.540 42.059 0.266 0.000 1.249 4 L HN 0.585 nan 8.230 nan 0.000 0.431 5 I N 2.136 122.876 120.570 0.284 0.000 2.499 5 I HA 0.768 4.955 4.170 0.029 0.000 0.288 5 I C -0.933 175.353 176.117 0.281 0.000 1.048 5 I CA -0.126 61.329 61.300 0.258 0.000 1.062 5 I CB 1.630 39.712 38.000 0.136 0.000 1.238 5 I HN 0.783 nan 8.210 nan 0.000 0.426 6 A N 5.431 128.314 122.820 0.104 0.000 2.594 6 A HA 0.889 5.226 4.320 0.029 0.000 0.295 6 A C -1.561 176.008 177.584 -0.026 0.000 1.071 6 A CA -0.486 51.570 52.037 0.031 0.000 0.685 6 A CB 1.657 20.454 19.000 -0.338 0.000 1.285 6 A HN 0.905 nan 8.150 nan 0.000 0.405 7 A N 1.134 123.994 122.820 0.066 0.000 2.273 7 A HA 0.677 5.014 4.320 0.029 0.000 0.315 7 A C -1.219 176.309 177.584 -0.094 0.000 1.256 7 A CA -0.256 51.773 52.037 -0.014 0.000 0.851 7 A CB 0.007 19.105 19.000 0.163 0.000 1.172 7 A HN 0.784 nan 8.150 nan 0.000 0.508 8 L N 2.477 123.529 121.223 -0.285 0.000 2.305 8 L HA 0.662 5.019 4.340 0.029 0.000 0.284 8 L C 0.767 177.452 176.870 -0.308 0.000 1.013 8 L CA 0.357 55.065 54.840 -0.220 0.000 0.819 8 L CB 1.382 43.319 42.059 -0.203 0.000 1.227 8 L HN 0.826 nan 8.230 nan 0.000 0.417 9 A N 3.305 125.952 122.820 -0.289 0.000 2.450 9 A HA 0.690 5.027 4.320 0.029 0.000 0.281 9 A C -0.093 177.443 177.584 -0.079 0.000 1.372 9 A CA -0.583 51.287 52.037 -0.278 0.000 0.886 9 A CB 0.255 19.121 19.000 -0.224 0.000 1.462 9 A HN 0.336 nan 8.150 nan 0.000 0.514 10 V N 1.533 121.417 119.914 -0.049 0.000 2.788 10 V HA 0.070 4.208 4.120 0.029 0.000 0.307 10 V C 0.170 176.300 176.094 0.059 0.000 1.069 10 V CA 1.505 63.810 62.300 0.007 0.000 1.173 10 V CB -0.009 31.817 31.823 0.006 0.000 0.925 10 V HN 0.930 nan 8.190 nan 0.000 0.492 11 D N 3.129 123.579 120.400 0.084 0.000 3.041 11 D HA -0.209 4.449 4.640 0.029 0.000 0.220 11 D C 0.931 177.378 176.300 0.245 0.000 1.157 11 D CA 1.030 55.117 54.000 0.145 0.000 0.876 11 D CB -0.781 40.119 40.800 0.166 0.000 1.107 11 D HN 0.919 nan 8.370 nan 0.000 0.422 12 R N -2.869 117.743 120.500 0.188 0.000 3.875 12 R HA -0.213 4.144 4.340 0.029 0.000 0.321 12 R C 0.085 176.507 176.300 0.204 0.000 1.196 12 R CA 0.815 57.054 56.100 0.231 0.000 0.868 12 R CB -2.237 28.257 30.300 0.324 0.000 1.333 12 R HN 0.216 nan 8.270 nan 0.000 0.522 13 V N 2.472 122.429 119.914 0.071 0.000 2.529 13 V HA -0.010 4.127 4.120 0.029 0.000 0.292 13 V C 1.955 178.114 176.094 0.109 0.000 1.028 13 V CA 1.150 63.379 62.300 -0.120 0.000 1.074 13 V CB 0.733 32.506 31.823 -0.083 0.000 0.958 13 V HN 0.363 nan 8.190 nan 0.000 0.481 14 I N 1.784 122.433 120.570 0.132 0.000 4.139 14 I HA 0.670 4.857 4.170 0.029 0.000 0.320 14 I C 0.781 177.021 176.117 0.205 0.000 1.290 14 I CA 0.367 61.850 61.300 0.305 0.000 1.253 14 I CB 0.708 38.920 38.000 0.353 0.000 1.122 14 I HN 0.636 nan 8.210 nan 0.000 0.421 15 G N 1.435 110.265 108.800 0.050 0.000 2.576 15 G HA2 0.611 4.589 3.960 0.029 0.000 0.290 15 G HA3 0.611 4.589 3.960 0.029 0.000 0.290 15 G C -1.884 172.970 174.900 -0.076 0.000 1.442 15 G CA -0.574 44.487 45.100 -0.065 0.000 0.792 15 G HN 0.047 nan 8.290 nan 0.000 0.491 16 M N 0.240 119.777 119.600 -0.105 0.000 2.322 16 M HA 0.593 5.090 4.480 0.029 0.000 0.285 16 M C -0.651 175.595 176.300 -0.091 0.000 1.119 16 M CA -0.265 54.986 55.300 -0.081 0.000 0.953 16 M CB 1.670 34.227 32.600 -0.070 0.000 1.701 16 M HN 0.719 nan 8.290 nan 0.000 0.479 17 E N 2.398 122.553 120.200 -0.075 0.000 2.238 17 E HA -0.259 4.109 4.350 0.029 0.000 0.219 17 E C -0.562 175.984 176.600 -0.090 0.000 1.275 17 E CA 1.225 57.579 56.400 -0.077 0.000 0.714 17 E CB -1.475 28.187 29.700 -0.063 0.000 1.154 17 E HN 0.778 nan 8.360 nan 0.000 0.363 18 N N -1.529 117.112 118.700 -0.098 0.000 2.714 18 N HA -0.261 4.496 4.740 0.029 0.000 0.253 18 N C -0.928 174.515 175.510 -0.112 0.000 1.024 18 N CA 1.329 54.322 53.050 -0.094 0.000 0.726 18 N CB -0.904 37.538 38.487 -0.075 0.000 0.908 18 N HN 0.555 nan 8.380 nan 0.000 0.542 19 A N 0.365 123.097 122.820 -0.147 0.000 2.605 19 A HA 0.621 4.959 4.320 0.029 0.000 0.294 19 A C -0.357 177.040 177.584 -0.311 0.000 1.062 19 A CA -0.627 51.289 52.037 -0.201 0.000 0.682 19 A CB 1.117 20.011 19.000 -0.177 0.000 1.278 19 A HN 0.161 nan 8.150 nan 0.000 0.410 20 M N 2.578 121.907 119.600 -0.451 0.000 2.105 20 M HA 0.263 4.761 4.480 0.029 0.000 0.350 20 M C -1.509 174.259 176.300 -0.886 0.000 1.308 20 M CA -1.675 53.089 55.300 -0.894 0.000 1.108 20 M CB 1.189 33.181 32.600 -1.014 0.000 1.622 20 M HN 0.565 nan 8.290 nan 0.000 0.468 21 P HA -0.123 nan 4.420 nan 0.000 0.213 21 P C -0.333 176.808 177.300 -0.264 0.000 1.170 21 P CA 0.932 63.810 63.100 -0.370 0.000 0.898 21 P CB -0.264 31.351 31.700 -0.142 0.000 0.787 22 W N 1.033 122.331 121.300 -0.004 0.000 2.226 22 W HA 0.053 4.729 4.660 0.027 0.000 0.352 22 W C -0.031 176.504 176.519 0.027 0.000 1.277 22 W CA -0.518 56.850 57.345 0.038 0.000 1.305 22 W CB -0.936 28.520 29.460 -0.007 0.000 1.193 22 W HN -0.097 nan 8.180 nan 0.000 0.596 23 N N 2.140 121.029 118.700 0.315 0.000 2.800 23 N HA 0.296 5.053 4.740 0.029 0.000 0.240 23 N C -1.429 174.194 175.510 0.188 0.000 1.096 23 N CA -0.437 52.718 53.050 0.174 0.000 0.877 23 N CB 0.156 38.693 38.487 0.084 0.000 1.138 23 N HN 0.515 nan 8.380 nan 0.000 0.509 24 L N 4.703 126.058 121.223 0.221 0.000 2.435 24 L HA 0.404 4.761 4.340 0.029 0.000 0.253 24 L C -1.426 175.446 176.870 0.004 0.000 1.087 24 L CA -1.593 53.280 54.840 0.055 0.000 0.950 24 L CB 1.307 43.347 42.059 -0.033 0.000 1.304 24 L HN 0.418 nan 8.230 nan 0.000 0.453 25 P HA -0.188 nan 4.420 nan 0.000 0.219 25 P C 1.351 178.657 177.300 0.009 0.000 1.146 25 P CA 1.049 64.157 63.100 0.013 0.000 0.808 25 P CB 0.461 32.170 31.700 0.015 0.000 0.779 26 A N 0.154 122.934 122.820 -0.067 0.000 2.015 26 A HA -0.196 4.141 4.320 0.029 0.000 0.219 26 A C 2.133 179.798 177.584 0.134 0.000 1.163 26 A CA 1.998 54.032 52.037 -0.006 0.000 0.646 26 A CB -1.452 17.473 19.000 -0.126 0.000 0.806 26 A HN 0.184 nan 8.150 nan 0.000 0.448 27 D N -0.254 120.171 120.400 0.043 0.000 2.162 27 D HA -0.060 4.597 4.640 0.029 0.000 0.203 27 D C 1.814 178.275 176.300 0.268 0.000 0.967 27 D CA 0.869 55.012 54.000 0.239 0.000 0.840 27 D CB -0.183 40.691 40.800 0.123 0.000 0.972 27 D HN 0.407 nan 8.370 nan 0.000 0.482 28 L N 0.158 121.483 121.223 0.171 0.000 2.042 28 L HA -0.140 4.217 4.340 0.029 0.000 0.210 28 L C 2.604 179.583 176.870 0.183 0.000 1.076 28 L CA 1.305 56.249 54.840 0.173 0.000 0.749 28 L CB -0.618 41.501 42.059 0.099 0.000 0.893 28 L HN 0.094 nan 8.230 nan 0.000 0.432 29 A N -0.429 122.470 122.820 0.131 0.000 1.930 29 A HA -0.242 4.096 4.320 0.029 0.000 0.217 29 A C 2.165 179.784 177.584 0.058 0.000 1.175 29 A CA 1.215 53.300 52.037 0.080 0.000 0.627 29 A CB -0.924 18.118 19.000 0.070 0.000 0.815 29 A HN 0.707 nan 8.150 nan 0.000 0.443 30 W N -0.144 121.061 121.300 -0.158 0.000 2.381 30 W HA -0.226 4.450 4.660 0.027 0.000 0.301 30 W C 1.806 178.210 176.519 -0.191 0.000 1.205 30 W CA 1.751 58.889 57.345 -0.345 0.000 1.285 30 W CB -0.588 28.382 29.460 -0.816 0.000 1.133 30 W HN 0.388 nan 8.180 nan 0.000 0.521 31 F N 2.348 122.263 119.950 -0.059 0.000 2.095 31 F HA -0.195 4.321 4.527 -0.018 0.000 0.298 31 F C 2.672 178.334 175.800 -0.230 0.000 1.104 31 F CA 2.986 60.896 58.000 -0.150 0.000 1.232 31 F CB -0.839 38.170 39.000 0.016 0.000 0.987 31 F HN -0.188 nan 8.300 nan 0.000 0.475 32 K N 0.333 120.621 120.400 -0.187 0.000 2.009 32 K HA -0.266 4.071 4.320 0.029 0.000 0.210 32 K C 2.519 178.905 176.600 -0.357 0.000 1.049 32 K CA 1.764 57.893 56.287 -0.263 0.000 0.929 32 K CB -0.395 32.063 32.500 -0.070 0.000 0.714 32 K HN 0.269 nan 8.250 nan 0.000 0.440 33 R N 0.395 120.700 120.500 -0.325 0.000 2.091 33 R HA -0.107 4.250 4.340 0.029 0.000 0.238 33 R C 1.588 177.598 176.300 -0.483 0.000 1.136 33 R CA 1.908 57.801 56.100 -0.344 0.000 0.959 33 R CB -0.140 29.984 30.300 -0.293 0.000 0.856 33 R HN 0.319 nan 8.270 nan 0.000 0.437 34 N N -0.673 117.602 118.700 -0.710 0.000 2.463 34 N HA -0.063 4.695 4.740 0.029 0.000 0.181 34 N C 1.113 176.184 175.510 -0.731 0.000 1.078 34 N CA 1.470 54.021 53.050 -0.831 0.000 0.902 34 N CB 0.626 38.346 38.487 -1.278 0.000 0.970 34 N HN 0.474 nan 8.380 nan 0.000 0.451 35 T N -2.340 111.797 114.554 -0.695 0.000 3.000 35 T HA 0.151 4.518 4.350 0.029 0.000 0.248 35 T C 0.776 175.231 174.700 -0.408 0.000 1.034 35 T CA -0.353 61.380 62.100 -0.612 0.000 1.060 35 T CB -0.019 68.327 68.868 -0.870 0.000 0.983 35 T HN -0.138 nan 8.240 nan 0.000 0.482 36 L N 3.586 124.596 121.223 -0.354 0.000 2.578 36 L HA 0.152 4.510 4.340 0.029 0.000 0.279 36 L C -0.019 176.737 176.870 -0.191 0.000 1.227 36 L CA 1.079 55.779 54.840 -0.235 0.000 0.900 36 L CB -0.629 41.312 42.059 -0.197 0.000 1.144 36 L HN 0.373 nan 8.230 nan 0.000 0.496 37 D N 2.321 122.633 120.400 -0.147 0.000 2.907 37 D HA -0.201 4.456 4.640 0.029 0.000 0.226 37 D C -0.288 175.940 176.300 -0.120 0.000 1.141 37 D CA 0.854 54.784 54.000 -0.116 0.000 0.779 37 D CB -0.832 39.908 40.800 -0.099 0.000 1.095 37 D HN 0.612 nan 8.370 nan 0.000 0.430 38 K N -0.180 120.135 120.400 -0.142 0.000 2.464 38 K HA 0.495 4.832 4.320 0.029 0.000 0.253 38 K C -2.772 173.750 176.600 -0.129 0.000 0.933 38 K CA -1.802 54.404 56.287 -0.135 0.000 0.801 38 K CB 2.682 35.078 32.500 -0.173 0.000 1.271 38 K HN -0.245 nan 8.250 nan 0.000 0.430 39 P HA -0.007 nan 4.420 nan 0.000 0.268 39 P C -0.751 176.475 177.300 -0.124 0.000 1.205 39 P CA -0.516 62.520 63.100 -0.105 0.000 0.771 39 P CB 0.532 32.180 31.700 -0.086 0.000 0.858 40 V N 1.223 121.063 119.914 -0.123 0.000 2.448 40 V HA 0.590 4.728 4.120 0.029 0.000 0.295 40 V C -0.353 175.658 176.094 -0.139 0.000 1.025 40 V CA -0.752 61.477 62.300 -0.118 0.000 0.859 40 V CB 1.279 33.057 31.823 -0.075 0.000 0.988 40 V HN 0.279 nan 8.190 nan 0.000 0.431 41 I N 6.815 127.277 120.570 -0.179 0.000 2.377 41 I HA 0.660 4.847 4.170 0.029 0.000 0.293 41 I C 0.122 176.120 176.117 -0.197 0.000 0.987 41 I CA -0.454 60.710 61.300 -0.227 0.000 1.185 41 I CB 1.697 39.473 38.000 -0.373 0.000 1.341 41 I HN 0.882 nan 8.210 nan 0.000 0.455 42 M N 4.312 123.821 119.600 -0.153 0.000 2.593 42 M HA 0.764 5.262 4.480 0.029 0.000 0.290 42 M C -0.466 175.789 176.300 -0.075 0.000 1.244 42 M CA -0.656 54.581 55.300 -0.105 0.000 0.857 42 M CB 2.041 34.617 32.600 -0.041 0.000 1.738 42 M HN 0.492 nan 8.290 nan 0.000 0.461 43 G N 0.887 109.663 108.800 -0.040 0.000 2.572 43 G HA2 0.297 4.274 3.960 0.029 0.000 0.261 43 G HA3 0.297 4.274 3.960 0.029 0.000 0.261 43 G C 0.243 175.163 174.900 0.033 0.000 1.197 43 G CA -0.601 44.501 45.100 0.003 0.000 0.870 43 G HN 1.027 nan 8.290 nan 0.000 0.548 44 R N -0.876 119.637 120.500 0.022 0.000 2.081 44 R HA -0.135 4.222 4.340 0.029 0.000 0.235 44 R C 2.066 178.409 176.300 0.072 0.000 1.131 44 R CA 1.501 57.650 56.100 0.082 0.000 0.960 44 R CB -0.315 30.010 30.300 0.041 0.000 0.856 44 R HN 0.732 nan 8.270 nan 0.000 0.436 45 H N -0.429 118.707 119.070 0.110 0.000 2.353 45 H HA -0.066 4.506 4.556 0.026 0.000 0.300 45 H C 2.035 177.377 175.328 0.022 0.000 1.090 45 H CA 1.989 58.071 56.048 0.055 0.000 1.327 45 H CB -0.447 29.332 29.762 0.028 0.000 1.383 45 H HN 0.251 nan 8.280 nan 0.000 0.508 46 T N 1.431 116.063 114.554 0.130 0.000 2.746 46 T HA -0.179 4.188 4.350 0.029 0.000 0.267 46 T C 1.826 176.567 174.700 0.068 0.000 1.039 46 T CA 1.130 63.262 62.100 0.054 0.000 1.142 46 T CB -0.382 68.493 68.868 0.011 0.000 0.866 46 T HN 0.577 nan 8.240 nan 0.000 0.444 47 W N 2.115 123.381 121.300 -0.057 0.000 2.333 47 W HA -0.180 4.487 4.660 0.011 0.000 0.316 47 W C 1.810 178.316 176.519 -0.021 0.000 1.215 47 W CA 1.378 58.678 57.345 -0.075 0.000 1.278 47 W CB -0.215 29.161 29.460 -0.141 0.000 1.154 47 W HN 0.374 nan 8.180 nan 0.000 0.486 48 E N 0.484 120.520 120.200 -0.273 0.000 2.077 48 E HA -0.239 4.128 4.350 0.029 0.000 0.193 48 E C 2.402 178.827 176.600 -0.292 0.000 0.989 48 E CA 2.334 58.525 56.400 -0.349 0.000 0.800 48 E CB -0.393 29.266 29.700 -0.069 0.000 0.746 48 E HN 0.277 nan 8.360 nan 0.000 0.452 49 S N 1.237 116.836 115.700 -0.169 0.000 2.399 49 S HA -0.165 4.322 4.470 0.029 0.000 0.231 49 S C 2.215 176.704 174.600 -0.185 0.000 1.022 49 S CA 1.173 59.286 58.200 -0.145 0.000 0.983 49 S CB -0.711 62.431 63.200 -0.096 0.000 0.803 49 S HN 0.463 nan 8.310 nan 0.000 0.480 50 I N -1.252 119.184 120.570 -0.224 0.000 2.617 50 I HA 0.359 4.546 4.170 0.029 0.000 0.256 50 I C 2.158 178.108 176.117 -0.277 0.000 1.167 50 I CA 0.800 61.978 61.300 -0.203 0.000 1.469 50 I CB -1.036 36.899 38.000 -0.108 0.000 1.098 50 I HN 0.411 nan 8.210 nan 0.000 0.436 51 G N 1.521 110.034 108.800 -0.479 0.000 2.507 51 G HA2 -0.373 3.604 3.960 0.029 0.000 0.240 51 G HA3 -0.373 3.604 3.960 0.029 0.000 0.240 51 G C 0.617 175.260 174.900 -0.428 0.000 1.119 51 G CA 0.644 45.471 45.100 -0.454 0.000 0.664 51 G HN 0.715 nan 8.290 nan 0.000 0.516 52 R N 0.864 121.204 120.500 -0.267 0.000 2.725 52 R HA 0.582 4.939 4.340 0.029 0.000 0.277 52 R C -2.820 173.561 176.300 0.135 0.000 0.987 52 R CA -1.899 54.180 56.100 -0.035 0.000 0.901 52 R CB 1.871 32.165 30.300 -0.010 0.000 1.207 52 R HN 0.086 nan 8.270 nan 0.000 0.463 53 P HA 0.047 nan 4.420 nan 0.000 0.269 53 P C -0.729 176.651 177.300 0.134 0.000 1.209 53 P CA -0.058 63.206 63.100 0.274 0.000 0.776 53 P CB 0.446 32.242 31.700 0.161 0.000 0.876 54 L N 4.951 126.241 121.223 0.112 0.000 2.418 54 L HA 0.202 4.560 4.340 0.029 0.000 0.274 54 L C -1.645 175.239 176.870 0.024 0.000 1.135 54 L CA -1.615 53.266 54.840 0.067 0.000 0.870 54 L CB -0.105 42.000 42.059 0.076 0.000 1.154 54 L HN 0.264 nan 8.230 nan 0.000 0.462 55 P HA 0.093 nan 4.420 nan 0.000 0.274 55 P C 0.591 177.872 177.300 -0.032 0.000 1.231 55 P CA 0.029 63.125 63.100 -0.007 0.000 0.790 55 P CB 1.055 32.753 31.700 -0.003 0.000 0.951 56 G N 1.235 110.012 108.800 -0.037 0.000 2.225 56 G HA2 -0.263 3.714 3.960 0.029 0.000 0.267 56 G HA3 -0.263 3.714 3.960 0.029 0.000 0.267 56 G C -0.006 174.850 174.900 -0.073 0.000 1.024 56 G CA 0.067 45.135 45.100 -0.053 0.000 0.784 56 G HN 0.706 nan 8.290 nan 0.000 0.507 57 R N -1.026 119.432 120.500 -0.070 0.000 2.604 57 R HA 0.433 4.791 4.340 0.029 0.000 0.270 57 R C -0.237 176.018 176.300 -0.076 0.000 1.052 57 R CA -0.983 55.066 56.100 -0.086 0.000 0.902 57 R CB 1.543 31.782 30.300 -0.102 0.000 1.233 57 R HN 0.163 nan 8.270 nan 0.000 0.455 58 K N 2.188 122.537 120.400 -0.084 0.000 2.339 58 K HA 0.155 4.493 4.320 0.029 0.000 0.286 58 K C -0.755 175.778 176.600 -0.113 0.000 1.050 58 K CA -0.030 56.203 56.287 -0.089 0.000 0.956 58 K CB 0.526 32.976 32.500 -0.083 0.000 0.990 58 K HN 0.538 nan 8.250 nan 0.000 0.475 59 N N 5.608 124.224 118.700 -0.140 0.000 2.457 59 N HA 0.216 4.973 4.740 0.029 0.000 0.250 59 N C -0.905 174.429 175.510 -0.294 0.000 0.982 59 N CA -0.371 52.563 53.050 -0.192 0.000 0.941 59 N CB 0.966 39.340 38.487 -0.188 0.000 1.120 59 N HN 0.393 nan 8.380 nan 0.000 0.505 60 I N 4.026 124.438 120.570 -0.264 0.000 2.339 60 I HA 0.319 4.506 4.170 0.029 0.000 0.290 60 I C -0.287 175.621 176.117 -0.349 0.000 0.994 60 I CA -0.655 60.472 61.300 -0.289 0.000 1.191 60 I CB 1.207 39.106 38.000 -0.169 0.000 1.343 60 I HN 0.260 nan 8.210 nan 0.000 0.458 61 I N 7.004 127.248 120.570 -0.544 0.000 2.354 61 I HA 0.310 4.498 4.170 0.029 0.000 0.292 61 I C -0.405 175.545 176.117 -0.278 0.000 0.989 61 I CA -0.935 60.009 61.300 -0.592 0.000 1.188 61 I CB 1.377 38.572 38.000 -1.341 0.000 1.342 61 I HN 0.291 nan 8.210 nan 0.000 0.457 62 L N 5.303 126.464 121.223 -0.103 0.000 2.260 62 L HA 0.498 4.855 4.340 0.029 0.000 0.289 62 L C 0.117 177.041 176.870 0.091 0.000 1.057 62 L CA 0.270 55.132 54.840 0.036 0.000 0.811 62 L CB 0.668 42.774 42.059 0.078 0.000 1.184 62 L HN 0.771 nan 8.230 nan 0.000 0.429 63 S N 1.208 117.005 115.700 0.161 0.000 2.533 63 S HA 0.336 4.824 4.470 0.029 0.000 0.271 63 S C 0.820 175.487 174.600 0.112 0.000 1.143 63 S CA 0.051 58.354 58.200 0.171 0.000 0.891 63 S CB 1.431 64.832 63.200 0.335 0.000 1.105 63 S HN 0.690 nan 8.310 nan 0.000 0.468 64 S N 3.013 118.751 115.700 0.063 0.000 2.428 64 S HA 0.065 4.552 4.470 0.029 0.000 0.230 64 S C 0.692 175.302 174.600 0.017 0.000 1.014 64 S CA 0.407 58.630 58.200 0.037 0.000 0.957 64 S CB -0.209 63.006 63.200 0.026 0.000 0.784 64 S HN 0.683 nan 8.310 nan 0.000 0.499 65 Q N 1.998 121.800 119.800 0.004 0.000 2.221 65 Q HA 0.508 4.865 4.340 0.029 0.000 0.242 65 Q C -2.623 173.309 176.000 -0.114 0.000 0.940 65 Q CA -2.272 53.502 55.803 -0.048 0.000 0.896 65 Q CB 0.199 28.903 28.738 -0.056 0.000 1.226 65 Q HN 0.189 nan 8.270 nan 0.000 0.463 66 P HA 0.010 nan 4.420 nan 0.000 0.268 66 P C -0.183 176.785 177.300 -0.554 0.000 1.208 66 P CA 0.041 62.987 63.100 -0.257 0.000 0.777 66 P CB 0.307 31.887 31.700 -0.200 0.000 0.875 67 G N 0.335 108.633 108.800 -0.836 0.000 2.491 67 G HA2 0.356 4.333 3.960 0.029 0.000 0.242 67 G HA3 0.356 4.333 3.960 0.029 0.000 0.242 67 G C 0.430 174.612 174.900 -1.196 0.000 1.266 67 G CA -0.194 43.711 45.100 -1.992 0.000 0.844 67 G HN 0.561 nan 8.290 nan 0.000 0.571 68 T N -2.016 111.863 114.554 -1.126 0.000 3.252 68 T HA 0.313 4.680 4.350 0.029 0.000 0.286 68 T C -0.245 174.474 174.700 0.032 0.000 1.013 68 T CA -0.358 61.545 62.100 -0.328 0.000 0.914 68 T CB 0.434 69.196 68.868 -0.175 0.000 1.131 68 T HN 0.430 nan 8.240 nan 0.000 0.529 69 D N 0.319 120.818 120.400 0.165 0.000 2.688 69 D HA 0.201 4.858 4.640 0.029 0.000 0.210 69 D C -0.759 175.745 176.300 0.339 0.000 1.333 69 D CA -0.271 53.938 54.000 0.349 0.000 0.920 69 D CB 1.968 43.106 40.800 0.563 0.000 1.554 69 D HN -0.150 nan 8.370 nan 0.000 0.579 70 D N 1.778 122.284 120.400 0.177 0.000 2.363 70 D HA 0.036 4.693 4.640 0.029 0.000 0.220 70 D C 1.679 178.031 176.300 0.086 0.000 0.994 70 D CA 0.379 54.454 54.000 0.126 0.000 0.890 70 D CB 0.319 41.161 40.800 0.071 0.000 0.906 70 D HN 0.353 nan 8.370 nan 0.000 0.530 71 R N 0.047 120.600 120.500 0.088 0.000 2.235 71 R HA 0.036 4.394 4.340 0.029 0.000 0.213 71 R C 0.824 177.089 176.300 -0.059 0.000 1.059 71 R CA 0.354 56.480 56.100 0.042 0.000 0.997 71 R CB 0.237 30.602 30.300 0.107 0.000 0.884 71 R HN 0.135 nan 8.270 nan 0.000 0.462 72 V N -3.513 116.303 119.914 -0.164 0.000 3.074 72 V HA 0.473 4.611 4.120 0.029 0.000 0.314 72 V C -0.227 175.663 176.094 -0.341 0.000 1.117 72 V CA -1.015 61.044 62.300 -0.402 0.000 1.014 72 V CB 2.154 33.428 31.823 -0.915 0.000 1.057 72 V HN -0.207 nan 8.190 nan 0.000 0.438 73 T N 2.310 116.636 114.554 -0.380 0.000 2.771 73 T HA 0.471 4.838 4.350 0.029 0.000 0.291 73 T C -1.020 173.476 174.700 -0.341 0.000 0.954 73 T CA 0.377 62.345 62.100 -0.220 0.000 1.045 73 T CB 0.334 69.115 68.868 -0.146 0.000 0.917 73 T HN 0.683 nan 8.240 nan 0.000 0.484 74 W N 3.355 124.571 121.300 -0.139 0.000 2.478 74 W HA 0.595 5.278 4.660 0.039 0.000 0.318 74 W C -0.156 176.316 176.519 -0.078 0.000 1.062 74 W CA -0.699 56.568 57.345 -0.130 0.000 1.210 74 W CB 1.155 30.539 29.460 -0.126 0.000 1.325 74 W HN 0.534 nan 8.180 nan 0.000 0.496 75 V N 0.041 120.049 119.914 0.157 0.000 3.102 75 V HA 0.585 4.722 4.120 0.029 0.000 0.312 75 V C -0.128 176.033 176.094 0.111 0.000 1.135 75 V CA -1.451 60.911 62.300 0.102 0.000 1.022 75 V CB 2.461 34.318 31.823 0.056 0.000 1.056 75 V HN 0.660 nan 8.190 nan 0.000 0.436 76 K N 1.006 121.453 120.400 0.078 0.000 2.402 76 K HA 0.427 4.764 4.320 0.029 0.000 0.204 76 K C 0.206 176.834 176.600 0.045 0.000 1.056 76 K CA 0.604 56.928 56.287 0.063 0.000 1.069 76 K CB 0.921 33.448 32.500 0.045 0.000 0.888 76 K HN 1.002 nan 8.250 nan 0.000 0.546 77 S N -2.094 113.633 115.700 0.045 0.000 2.588 77 S HA 0.224 4.711 4.470 0.029 0.000 0.269 77 S C 0.811 175.426 174.600 0.025 0.000 1.157 77 S CA -0.936 57.276 58.200 0.022 0.000 0.824 77 S CB 1.459 64.662 63.200 0.005 0.000 1.126 77 S HN -0.211 nan 8.310 nan 0.000 0.464 78 V N 1.352 121.236 119.914 -0.049 0.000 2.255 78 V HA -0.164 3.973 4.120 0.029 0.000 0.247 78 V C 2.106 178.174 176.094 -0.044 0.000 1.051 78 V CA 2.423 64.624 62.300 -0.166 0.000 1.018 78 V CB -0.812 30.731 31.823 -0.468 0.000 0.641 78 V HN 0.933 nan 8.190 nan 0.000 0.445 79 D N -0.719 119.654 120.400 -0.044 0.000 2.178 79 D HA -0.185 4.473 4.640 0.029 0.000 0.201 79 D C 2.141 178.462 176.300 0.034 0.000 0.980 79 D CA 1.264 55.263 54.000 -0.001 0.000 0.842 79 D CB -0.072 40.721 40.800 -0.012 0.000 0.948 79 D HN 0.591 nan 8.370 nan 0.000 0.472 80 E N 0.694 120.916 120.200 0.036 0.000 2.072 80 E HA -0.132 4.236 4.350 0.029 0.000 0.191 80 E C 2.060 178.697 176.600 0.061 0.000 0.985 80 E CA 0.801 57.227 56.400 0.043 0.000 0.801 80 E CB 0.080 29.804 29.700 0.039 0.000 0.750 80 E HN 0.125 nan 8.360 nan 0.000 0.452 81 A N 1.124 124.005 122.820 0.101 0.000 1.908 81 A HA -0.199 4.138 4.320 0.029 0.000 0.218 81 A C 2.123 179.777 177.584 0.117 0.000 1.181 81 A CA 1.507 53.618 52.037 0.123 0.000 0.627 81 A CB -0.644 18.510 19.000 0.256 0.000 0.818 81 A HN 0.310 nan 8.150 nan 0.000 0.445 82 I N -0.375 120.291 120.570 0.161 0.000 2.202 82 I HA -0.234 3.953 4.170 0.029 0.000 0.242 82 I C 2.974 179.131 176.117 0.067 0.000 1.091 82 I CA 1.042 62.421 61.300 0.133 0.000 1.368 82 I CB -0.436 37.657 38.000 0.154 0.000 1.058 82 I HN 0.328 nan 8.210 nan 0.000 0.410 83 A N 0.891 123.743 122.820 0.053 0.000 1.940 83 A HA -0.181 4.157 4.320 0.029 0.000 0.219 83 A C 2.482 180.078 177.584 0.020 0.000 1.176 83 A CA 1.902 53.958 52.037 0.031 0.000 0.631 83 A CB -0.881 18.135 19.000 0.026 0.000 0.814 83 A HN 0.446 nan 8.150 nan 0.000 0.446 84 A N -1.475 121.356 122.820 0.018 0.000 2.121 84 A HA -0.083 4.254 4.320 0.029 0.000 0.218 84 A C 2.069 179.646 177.584 -0.011 0.000 1.154 84 A CA 1.455 53.493 52.037 0.001 0.000 0.679 84 A CB -1.035 17.962 19.000 -0.006 0.000 0.795 84 A HN 0.611 nan 8.150 nan 0.000 0.458 85 C N -1.854 117.444 119.300 -0.004 0.000 2.464 85 C HA 0.418 4.895 4.460 0.029 0.000 0.278 85 C C 1.965 176.948 174.990 -0.012 0.000 1.375 85 C CA 0.258 59.267 59.018 -0.015 0.000 1.761 85 C CB -1.471 26.263 27.740 -0.010 0.000 1.944 85 C HN 1.041 nan 8.230 nan 0.000 0.509 86 G N 0.807 109.606 108.800 -0.002 0.000 2.562 86 G HA2 -0.272 3.705 3.960 0.029 0.000 0.250 86 G HA3 -0.272 3.705 3.960 0.029 0.000 0.250 86 G C -0.551 174.349 174.900 0.001 0.000 1.269 86 G CA 0.368 45.467 45.100 -0.001 0.000 0.919 86 G HN 0.483 nan 8.290 nan 0.000 0.574 87 D N 0.574 120.972 120.400 -0.002 0.000 2.468 87 D HA 0.471 5.128 4.640 0.029 0.000 0.218 87 D C 0.536 176.831 176.300 -0.007 0.000 1.155 87 D CA 0.423 54.422 54.000 -0.001 0.000 0.924 87 D CB 0.371 41.170 40.800 -0.001 0.000 1.029 87 D HN 1.207 nan 8.370 nan 0.000 0.515 88 V N 1.854 121.764 119.914 -0.007 0.000 2.914 88 V HA 0.600 4.737 4.120 0.029 0.000 0.314 88 V C -1.688 174.400 176.094 -0.010 0.000 1.084 88 V CA -1.588 60.703 62.300 -0.015 0.000 0.963 88 V CB 1.369 33.176 31.823 -0.026 0.000 1.025 88 V HN 0.182 nan 8.190 nan 0.000 0.432 89 P HA 0.063 nan 4.420 nan 0.000 0.218 89 P C 0.099 177.400 177.300 0.001 0.000 1.149 89 P CA 1.147 64.242 63.100 -0.007 0.000 0.817 89 P CB 0.307 31.998 31.700 -0.014 0.000 0.785 90 E N -0.801 119.393 120.200 -0.011 0.000 2.335 90 E HA 0.390 4.758 4.350 0.029 0.000 0.280 90 E C -1.361 175.223 176.600 -0.026 0.000 0.918 90 E CA -0.617 55.781 56.400 -0.002 0.000 0.765 90 E CB 1.376 31.077 29.700 0.002 0.000 1.218 90 E HN -0.144 nan 8.360 nan 0.000 0.425 91 I N 4.112 124.676 120.570 -0.009 0.000 2.336 91 I HA 0.287 4.475 4.170 0.029 0.000 0.292 91 I C -0.280 175.805 176.117 -0.053 0.000 0.991 91 I CA -0.758 60.519 61.300 -0.038 0.000 1.227 91 I CB 1.204 39.196 38.000 -0.013 0.000 1.366 91 I HN 0.386 nan 8.210 nan 0.000 0.466 92 M N 6.854 126.391 119.600 -0.105 0.000 2.080 92 M HA 0.315 4.813 4.480 0.029 0.000 0.350 92 M C -0.560 175.675 176.300 -0.109 0.000 1.173 92 M CA -0.704 54.530 55.300 -0.111 0.000 1.052 92 M CB 1.045 33.529 32.600 -0.194 0.000 1.577 92 M HN 0.149 nan 8.290 nan 0.000 0.455 93 V N 6.079 125.952 119.914 -0.067 0.000 2.368 93 V HA 0.238 4.375 4.120 0.029 0.000 0.266 93 V C 1.296 177.468 176.094 0.129 0.000 1.045 93 V CA -0.244 61.988 62.300 -0.114 0.000 0.899 93 V CB 0.666 32.360 31.823 -0.215 0.000 1.006 93 V HN 0.877 nan 8.190 nan 0.000 0.470 94 I N 2.321 122.929 120.570 0.064 0.000 3.956 94 I HA 0.705 4.893 4.170 0.029 0.000 0.333 94 I C 0.793 176.898 176.117 -0.019 0.000 1.302 94 I CA 0.493 61.904 61.300 0.185 0.000 1.122 94 I CB 0.047 38.205 38.000 0.262 0.000 1.013 94 I HN 0.736 nan 8.210 nan 0.000 0.405 95 G N 0.416 108.940 108.800 -0.460 0.000 2.422 95 G HA2 0.135 4.112 3.960 0.029 0.000 0.607 95 G HA3 0.135 4.112 3.960 0.029 0.000 0.607 95 G C -0.139 174.505 174.900 -0.426 0.000 1.270 95 G CA -0.586 43.923 45.100 -0.985 0.000 0.992 95 G HN 0.540 nan 8.290 nan 0.000 0.499 96 G N -1.047 107.573 108.800 -0.301 0.000 2.783 96 G HA2 0.602 4.580 3.960 0.029 0.000 0.182 96 G HA3 0.602 4.580 3.960 0.029 0.000 0.182 96 G C 1.677 176.376 174.900 -0.336 0.000 1.516 96 G CA 1.089 45.996 45.100 -0.321 0.000 1.079 96 G HN 1.927 nan 8.290 nan 0.000 0.573 97 G N 0.485 109.287 108.800 0.004 0.000 2.553 97 G HA2 -0.265 3.712 3.960 0.029 0.000 0.218 97 G HA3 -0.265 3.712 3.960 0.029 0.000 0.218 97 G C 1.788 176.753 174.900 0.108 0.000 1.195 97 G CA 1.422 46.613 45.100 0.153 0.000 0.779 97 G HN 0.602 nan 8.290 nan 0.000 0.577 98 R N 0.154 120.700 120.500 0.076 0.000 2.115 98 R HA 0.048 4.406 4.340 0.029 0.000 0.230 98 R C 2.408 178.760 176.300 0.087 0.000 1.111 98 R CA 1.220 57.369 56.100 0.082 0.000 0.976 98 R CB -1.031 29.320 30.300 0.086 0.000 0.870 98 R HN 0.326 nan 8.270 nan 0.000 0.445 99 V N 1.185 121.130 119.914 0.052 0.000 2.307 99 V HA -0.243 3.894 4.120 0.029 0.000 0.245 99 V C 2.120 178.354 176.094 0.234 0.000 1.045 99 V CA 1.587 63.961 62.300 0.124 0.000 1.024 99 V CB -0.730 31.104 31.823 0.019 0.000 0.651 99 V HN 0.110 nan 8.190 nan 0.000 0.449 100 Y N 0.909 121.276 120.300 0.111 0.000 2.165 100 Y HA -0.225 4.341 4.550 0.027 0.000 0.286 100 Y C 2.558 178.443 175.900 -0.025 0.000 1.155 100 Y CA 1.392 59.498 58.100 0.011 0.000 1.164 100 Y CB -0.801 37.553 38.460 -0.176 0.000 0.978 100 Y HN 0.361 nan 8.280 nan 0.000 0.513 101 E N -0.216 120.067 120.200 0.138 0.000 2.058 101 E HA -0.277 4.090 4.350 0.029 0.000 0.194 101 E C 2.140 178.788 176.600 0.079 0.000 0.997 101 E CA 1.667 58.108 56.400 0.068 0.000 0.801 101 E CB -0.210 29.528 29.700 0.062 0.000 0.746 101 E HN 0.607 nan 8.360 nan 0.000 0.450 102 Q N -0.711 119.141 119.800 0.087 0.000 2.123 102 Q HA -0.099 4.258 4.340 0.029 0.000 0.199 102 Q C 1.752 177.710 176.000 -0.070 0.000 0.966 102 Q CA 1.012 56.807 55.803 -0.013 0.000 0.845 102 Q CB 0.019 28.716 28.738 -0.069 0.000 0.907 102 Q HN 0.253 nan 8.270 nan 0.000 0.439 103 F N -0.214 119.784 119.950 0.080 0.000 2.569 103 F HA -0.036 4.512 4.527 0.036 0.000 0.295 103 F C 1.829 177.704 175.800 0.126 0.000 1.115 103 F CA 0.030 58.091 58.000 0.101 0.000 1.450 103 F CB 0.017 39.086 39.000 0.116 0.000 1.107 103 F HN 0.055 nan 8.300 nan 0.000 0.563 104 L N 1.779 123.159 121.223 0.261 0.000 1.997 104 L HA -0.167 4.190 4.340 0.029 0.000 0.216 104 L C -0.679 176.353 176.870 0.270 0.000 1.074 104 L CA 2.346 57.326 54.840 0.233 0.000 0.763 104 L CB -1.791 40.347 42.059 0.132 0.000 0.890 104 L HN -0.074 nan 8.230 nan 0.000 0.434 105 P HA -0.165 nan 4.420 nan 0.000 0.219 105 P C 0.994 178.377 177.300 0.138 0.000 1.146 105 P CA 1.608 64.797 63.100 0.148 0.000 0.808 105 P CB -0.096 31.651 31.700 0.079 0.000 0.779 106 K N -1.146 119.344 120.400 0.149 0.000 2.379 106 K HA 0.262 4.600 4.320 0.029 0.000 0.194 106 K C 0.912 177.636 176.600 0.207 0.000 1.031 106 K CA -0.089 56.285 56.287 0.145 0.000 1.037 106 K CB 0.164 32.734 32.500 0.117 0.000 0.824 106 K HN 0.054 nan 8.250 nan 0.000 0.516 107 A N 1.125 124.117 122.820 0.287 0.000 2.354 107 A HA 0.137 4.474 4.320 0.029 0.000 0.269 107 A C 0.367 178.167 177.584 0.360 0.000 1.109 107 A CA -0.240 52.003 52.037 0.344 0.000 0.800 107 A CB 0.692 19.929 19.000 0.394 0.000 1.045 107 A HN 0.062 nan 8.150 nan 0.000 0.489 108 Q N 0.008 119.982 119.800 0.290 0.000 2.317 108 Q HA 0.256 4.613 4.340 0.029 0.000 0.220 108 Q C 0.182 176.383 176.000 0.335 0.000 0.873 108 Q CA 0.899 56.817 55.803 0.190 0.000 0.936 108 Q CB 0.561 29.362 28.738 0.104 0.000 1.105 108 Q HN 0.698 nan 8.270 nan 0.000 0.520 109 K N -0.025 120.621 120.400 0.410 0.000 2.502 109 K HA 0.580 4.917 4.320 0.029 0.000 0.257 109 K C -1.669 175.014 176.600 0.138 0.000 0.938 109 K CA -0.534 55.919 56.287 0.278 0.000 0.819 109 K CB 1.328 33.873 32.500 0.076 0.000 1.333 109 K HN -0.045 nan 8.250 nan 0.000 0.434 110 L N 3.782 124.949 121.223 -0.092 0.000 2.409 110 L HA 0.445 4.803 4.340 0.029 0.000 0.272 110 L C -1.424 175.354 176.870 -0.154 0.000 0.980 110 L CA -0.882 53.839 54.840 -0.198 0.000 0.826 110 L CB 1.618 43.317 42.059 -0.599 0.000 1.268 110 L HN 0.637 nan 8.230 nan 0.000 0.407 111 Y N 4.255 124.540 120.300 -0.024 0.000 2.417 111 Y HA 0.523 5.096 4.550 0.038 0.000 0.336 111 Y C -0.176 175.767 175.900 0.072 0.000 0.961 111 Y CA -0.535 57.647 58.100 0.137 0.000 1.215 111 Y CB 1.206 39.758 38.460 0.153 0.000 1.120 111 Y HN 0.323 nan 8.280 nan 0.000 0.499 112 L N 3.649 124.929 121.223 0.095 0.000 2.341 112 L HA 0.527 4.885 4.340 0.029 0.000 0.278 112 L C -0.346 176.396 176.870 -0.215 0.000 1.005 112 L CA -0.677 54.021 54.840 -0.238 0.000 0.818 112 L CB 2.026 43.742 42.059 -0.571 0.000 1.259 112 L HN 0.504 nan 8.230 nan 0.000 0.418 113 T N 1.595 116.009 114.554 -0.232 0.000 2.753 113 T HA 0.311 4.679 4.350 0.029 0.000 0.297 113 T C -0.252 174.215 174.700 -0.387 0.000 0.981 113 T CA -0.475 61.506 62.100 -0.199 0.000 0.956 113 T CB 0.018 68.865 68.868 -0.034 0.000 0.936 113 T HN 0.290 nan 8.240 nan 0.000 0.463 114 H N 3.828 122.818 119.070 -0.134 0.000 2.705 114 H HA 0.338 4.913 4.556 0.032 0.000 0.291 114 H C 0.104 175.329 175.328 -0.171 0.000 1.085 114 H CA -0.301 55.660 56.048 -0.145 0.000 1.357 114 H CB 0.666 30.378 29.762 -0.083 0.000 1.419 114 H HN 0.502 nan 8.280 nan 0.000 0.462 115 I N 3.222 123.672 120.570 -0.200 0.000 2.359 115 I HA 0.039 4.226 4.170 0.029 0.000 0.294 115 I C 0.310 176.309 176.117 -0.197 0.000 0.987 115 I CA -0.563 60.568 61.300 -0.283 0.000 1.225 115 I CB 1.283 38.870 38.000 -0.687 0.000 1.366 115 I HN 0.375 nan 8.210 nan 0.000 0.466 116 D N 7.521 127.869 120.400 -0.086 0.000 2.558 116 D HA 0.418 5.075 4.640 0.029 0.000 0.221 116 D C -0.222 176.030 176.300 -0.081 0.000 1.143 116 D CA 0.186 54.169 54.000 -0.028 0.000 1.010 116 D CB 0.930 41.775 40.800 0.075 0.000 1.068 116 D HN 0.581 nan 8.370 nan 0.000 0.511 117 A N 1.917 124.596 122.820 -0.236 0.000 2.427 117 A HA 0.368 4.705 4.320 0.029 0.000 0.298 117 A C -0.403 177.111 177.584 -0.117 0.000 1.036 117 A CA -0.860 50.977 52.037 -0.333 0.000 0.701 117 A CB 1.772 20.266 19.000 -0.843 0.000 1.250 117 A HN 0.025 nan 8.150 nan 0.000 0.412 118 E N 1.795 121.987 120.200 -0.012 0.000 2.105 118 E HA 0.418 4.786 4.350 0.029 0.000 0.285 118 E C -0.258 176.373 176.600 0.052 0.000 1.055 118 E CA -0.158 56.258 56.400 0.028 0.000 0.843 118 E CB 1.223 30.951 29.700 0.046 0.000 1.067 118 E HN 0.815 nan 8.360 nan 0.000 0.398 119 V N -0.286 119.666 119.914 0.063 0.000 2.789 119 V HA 0.439 4.576 4.120 0.029 0.000 0.311 119 V C 0.005 176.141 176.094 0.070 0.000 1.073 119 V CA -1.138 61.215 62.300 0.089 0.000 0.921 119 V CB 2.571 34.492 31.823 0.163 0.000 1.009 119 V HN 0.308 nan 8.190 nan 0.000 0.426 120 E N 2.297 122.529 120.200 0.055 0.000 2.223 120 E HA 0.589 4.956 4.350 0.029 0.000 0.282 120 E C 0.126 176.741 176.600 0.024 0.000 1.046 120 E CA 0.325 56.751 56.400 0.044 0.000 0.857 120 E CB 1.696 31.417 29.700 0.035 0.000 1.055 120 E HN 1.123 nan 8.360 nan 0.000 0.409 121 G N 1.756 110.564 108.800 0.013 0.000 2.612 121 G HA2 0.320 4.298 3.960 0.029 0.000 0.298 121 G HA3 0.320 4.298 3.960 0.029 0.000 0.298 121 G C -0.191 174.703 174.900 -0.010 0.000 1.336 121 G CA -0.723 44.352 45.100 -0.040 0.000 0.953 121 G HN 0.414 nan 8.290 nan 0.000 0.482 122 D N -1.249 119.144 120.400 -0.011 0.000 2.407 122 D HA 0.166 4.823 4.640 0.029 0.000 0.208 122 D C 0.612 176.961 176.300 0.082 0.000 1.083 122 D CA 0.111 54.141 54.000 0.051 0.000 0.844 122 D CB 0.662 41.474 40.800 0.020 0.000 0.967 122 D HN 0.252 nan 8.370 nan 0.000 0.506 123 T N -0.508 114.044 114.554 -0.003 0.000 2.886 123 T HA 0.520 4.888 4.350 0.029 0.000 0.292 123 T C -1.295 173.358 174.700 -0.078 0.000 1.012 123 T CA -0.609 61.528 62.100 0.061 0.000 0.982 123 T CB 1.713 70.615 68.868 0.057 0.000 1.018 123 T HN 0.039 nan 8.240 nan 0.000 0.451 124 H N 0.282 119.448 119.070 0.160 0.000 2.747 124 H HA 0.573 5.147 4.556 0.031 0.000 0.371 124 H C -0.897 174.586 175.328 0.258 0.000 1.161 124 H CA -0.799 55.368 56.048 0.198 0.000 1.167 124 H CB 1.090 30.941 29.762 0.148 0.000 1.732 124 H HN 0.592 nan 8.280 nan 0.000 0.544 125 F N 2.998 123.094 119.950 0.244 0.000 2.459 125 F HA 0.280 4.822 4.527 0.026 0.000 0.346 125 F C -2.063 173.855 175.800 0.197 0.000 1.128 125 F CA -1.990 56.113 58.000 0.173 0.000 1.268 125 F CB 0.541 39.566 39.000 0.042 0.000 1.161 125 F HN 0.380 nan 8.300 nan 0.000 0.583 126 P HA -0.059 nan 4.420 nan 0.000 0.267 126 P C -1.126 176.260 177.300 0.143 0.000 1.201 126 P CA 0.140 63.178 63.100 -0.103 0.000 0.775 126 P CB 0.410 31.970 31.700 -0.233 0.000 0.854 127 D N 1.883 122.351 120.400 0.113 0.000 2.551 127 D HA 0.050 4.707 4.640 0.029 0.000 0.223 127 D C -0.404 175.950 176.300 0.089 0.000 1.144 127 D CA -0.378 53.672 54.000 0.083 0.000 1.025 127 D CB -1.179 39.641 40.800 0.034 0.000 1.085 127 D HN 0.218 nan 8.370 nan 0.000 0.506 128 Y N 0.243 120.615 120.300 0.120 0.000 2.497 128 Y HA 0.329 4.897 4.550 0.030 0.000 0.334 128 Y C 0.502 176.511 175.900 0.182 0.000 1.199 128 Y CA -1.193 56.995 58.100 0.146 0.000 1.425 128 Y CB 0.496 38.996 38.460 0.066 0.000 1.291 128 Y HN 0.012 nan 8.280 nan 0.000 0.562 129 E N 6.599 126.998 120.200 0.331 0.000 2.220 129 E HA 0.135 4.502 4.350 0.029 0.000 0.272 129 E C -1.920 174.900 176.600 0.366 0.000 1.099 129 E CA -2.824 53.723 56.400 0.244 0.000 0.907 129 E CB 0.763 30.599 29.700 0.227 0.000 1.022 129 E HN 0.526 nan 8.360 nan 0.000 0.428 130 P HA -0.118 nan 4.420 nan 0.000 0.218 130 P C 0.117 177.576 177.300 0.266 0.000 1.149 130 P CA 0.851 64.100 63.100 0.250 0.000 0.817 130 P CB 0.382 32.130 31.700 0.080 0.000 0.785 131 D N 0.043 120.546 120.400 0.172 0.000 2.263 131 D HA -0.120 4.538 4.640 0.029 0.000 0.208 131 D C 1.243 177.602 176.300 0.098 0.000 0.971 131 D CA 1.007 55.076 54.000 0.115 0.000 0.867 131 D CB -0.622 40.219 40.800 0.069 0.000 0.929 131 D HN 0.176 nan 8.370 nan 0.000 0.492 132 D N -1.139 119.339 120.400 0.128 0.000 2.347 132 D HA -0.000 4.657 4.640 0.029 0.000 0.213 132 D C -0.090 176.008 176.300 -0.336 0.000 0.985 132 D CA 0.290 54.229 54.000 -0.101 0.000 0.879 132 D CB 0.098 40.821 40.800 -0.128 0.000 0.919 132 D HN 0.268 nan 8.370 nan 0.000 0.526 133 W N 1.025 122.400 121.300 0.125 0.000 2.702 133 W HA 0.387 5.066 4.660 0.031 0.000 0.331 133 W C 0.110 176.685 176.519 0.094 0.000 1.049 133 W CA -0.936 56.477 57.345 0.113 0.000 1.230 133 W CB 1.344 30.897 29.460 0.154 0.000 1.408 133 W HN -0.356 nan 8.180 nan 0.000 0.492 134 E N 1.764 122.126 120.200 0.271 0.000 2.158 134 E HA 0.308 4.676 4.350 0.029 0.000 0.271 134 E C -0.606 176.110 176.600 0.193 0.000 0.911 134 E CA -0.442 56.066 56.400 0.180 0.000 0.767 134 E CB 1.503 31.265 29.700 0.104 0.000 1.120 134 E HN 0.269 nan 8.360 nan 0.000 0.405 135 S N 3.493 119.292 115.700 0.165 0.000 2.455 135 S HA 0.088 4.575 4.470 0.029 0.000 0.278 135 S C 0.791 175.471 174.600 0.133 0.000 1.216 135 S CA -0.362 57.929 58.200 0.152 0.000 1.055 135 S CB 0.559 63.834 63.200 0.125 0.000 0.939 135 S HN 0.498 nan 8.310 nan 0.000 0.494 136 V N 3.703 123.711 119.914 0.157 0.000 3.621 136 V HA 0.566 4.703 4.120 0.029 0.000 0.263 136 V C -0.089 176.149 176.094 0.240 0.000 1.272 136 V CA -0.083 62.312 62.300 0.157 0.000 1.080 136 V CB -0.637 31.263 31.823 0.128 0.000 0.816 136 V HN 0.720 nan 8.190 nan 0.000 0.451 137 F N 0.404 120.405 119.950 0.085 0.000 2.596 137 F HA 0.755 5.301 4.527 0.031 0.000 0.311 137 F C -0.716 175.152 175.800 0.113 0.000 1.116 137 F CA -0.310 57.758 58.000 0.112 0.000 0.957 137 F CB 2.072 41.171 39.000 0.165 0.000 1.250 137 F HN -0.137 nan 8.300 nan 0.000 0.444 138 S N 4.758 120.283 115.700 -0.291 0.000 2.536 138 S HA 0.366 4.853 4.470 0.029 0.000 0.246 138 S C -1.929 172.463 174.600 -0.347 0.000 1.077 138 S CA -0.523 57.580 58.200 -0.162 0.000 1.091 138 S CB 0.622 63.793 63.200 -0.049 0.000 1.148 138 S HN 0.613 nan 8.310 nan 0.000 0.447 139 E N 3.483 123.509 120.200 -0.290 0.000 2.186 139 E HA 0.262 4.629 4.350 0.029 0.000 0.255 139 E C -1.047 175.415 176.600 -0.230 0.000 0.881 139 E CA -0.450 55.790 56.400 -0.267 0.000 0.752 139 E CB 1.135 30.718 29.700 -0.194 0.000 1.176 139 E HN 0.610 nan 8.360 nan 0.000 0.421 140 F N 2.819 122.526 119.950 -0.405 0.000 2.429 140 F HA 0.234 4.780 4.527 0.031 0.000 0.348 140 F C -0.337 175.053 175.800 -0.683 0.000 1.109 140 F CA 0.040 57.778 58.000 -0.436 0.000 1.232 140 F CB 0.524 39.339 39.000 -0.308 0.000 1.157 140 F HN 0.371 nan 8.300 nan 0.000 0.564 141 H N 3.029 121.149 119.070 -1.583 0.000 2.759 141 H HA 0.291 4.867 4.556 0.032 0.000 0.354 141 H C -0.862 173.514 175.328 -1.587 0.000 1.074 141 H CA -0.963 54.261 56.048 -1.374 0.000 1.226 141 H CB 1.128 30.076 29.762 -1.357 0.000 1.648 141 H HN 0.503 nan 8.280 nan 0.000 0.529 142 D N 1.196 121.124 120.400 -0.787 0.000 2.344 142 D HA 0.303 4.960 4.640 0.029 0.000 0.244 142 D C 0.384 176.532 176.300 -0.253 0.000 1.134 142 D CA -0.236 53.508 54.000 -0.428 0.000 0.930 142 D CB 1.140 41.854 40.800 -0.144 0.000 1.175 142 D HN 0.665 nan 8.370 nan 0.000 0.437 143 A N 1.631 124.385 122.820 -0.110 0.000 2.466 143 A HA 0.295 4.633 4.320 0.029 0.000 0.238 143 A C 0.114 177.695 177.584 -0.005 0.000 1.074 143 A CA 0.062 52.091 52.037 -0.012 0.000 0.774 143 A CB 0.228 19.219 19.000 -0.014 0.000 1.015 143 A HN 0.647 nan 8.150 nan 0.000 0.498 144 D N -0.937 119.476 120.400 0.022 0.000 2.798 144 D HA 0.542 5.199 4.640 0.029 0.000 0.308 144 D C 0.678 176.984 176.300 0.011 0.000 1.187 144 D CA 0.036 54.046 54.000 0.017 0.000 1.033 144 D CB 0.582 41.401 40.800 0.032 0.000 1.445 144 D HN 0.478 nan 8.370 nan 0.000 0.550 145 A N -0.838 121.988 122.820 0.011 0.000 2.024 145 A HA -0.205 4.132 4.320 0.029 0.000 0.220 145 A C 1.850 179.439 177.584 0.008 0.000 1.164 145 A CA 1.788 53.829 52.037 0.006 0.000 0.643 145 A CB -0.775 18.230 19.000 0.009 0.000 0.806 145 A HN 0.550 nan 8.150 nan 0.000 0.451 146 Q N -0.803 119.007 119.800 0.017 0.000 2.339 146 Q HA 0.092 4.449 4.340 0.029 0.000 0.205 146 Q C -0.348 175.660 176.000 0.014 0.000 0.925 146 Q CA 0.229 56.042 55.803 0.016 0.000 0.898 146 Q CB 0.254 29.005 28.738 0.021 0.000 1.013 146 Q HN 0.561 nan 8.270 nan 0.000 0.504 147 N N 0.773 119.487 118.700 0.023 0.000 2.479 147 N HA 0.065 4.822 4.740 0.029 0.000 0.261 147 N C -0.021 175.495 175.510 0.011 0.000 0.979 147 N CA 0.044 53.109 53.050 0.025 0.000 0.930 147 N CB 1.814 40.335 38.487 0.057 0.000 1.172 147 N HN 0.077 nan 8.380 nan 0.000 0.499 148 S N 0.495 116.166 115.700 -0.048 0.000 2.603 148 S HA -0.021 4.466 4.470 0.029 0.000 0.229 148 S C 0.441 174.769 174.600 -0.453 0.000 0.972 148 S CA 0.615 58.686 58.200 -0.214 0.000 0.935 148 S CB -0.151 62.900 63.200 -0.248 0.000 0.769 148 S HN 0.521 nan 8.310 nan 0.000 0.536 149 H N 0.941 120.045 119.070 0.057 0.000 2.865 149 H HA 0.485 5.057 4.556 0.027 0.000 0.372 149 H C -0.465 174.916 175.328 0.088 0.000 1.173 149 H CA -0.500 55.579 56.048 0.052 0.000 1.147 149 H CB 1.828 31.600 29.762 0.017 0.000 1.805 149 H HN 0.333 nan 8.280 nan 0.000 0.553 150 S N 1.264 117.050 115.700 0.143 0.000 2.580 150 S HA 0.496 4.984 4.470 0.029 0.000 0.274 150 S C -0.587 173.984 174.600 -0.048 0.000 1.329 150 S CA -0.534 57.615 58.200 -0.085 0.000 1.036 150 S CB 0.338 63.530 63.200 -0.013 0.000 0.919 150 S HN 0.596 nan 8.310 nan 0.000 0.515 151 Y N -2.070 118.016 120.300 -0.358 0.000 2.609 151 Y HA 0.733 5.304 4.550 0.036 0.000 0.336 151 Y C -1.014 174.638 175.900 -0.414 0.000 1.129 151 Y CA -1.575 56.319 58.100 -0.343 0.000 1.040 151 Y CB 0.716 38.920 38.460 -0.426 0.000 1.310 151 Y HN 0.857 nan 8.280 nan 0.000 0.460 152 C N 3.588 122.767 119.300 -0.201 0.000 2.397 152 C HA 0.737 5.214 4.460 0.029 0.000 0.325 152 C C -1.292 173.585 174.990 -0.187 0.000 1.201 152 C CA -0.883 58.033 59.018 -0.169 0.000 1.377 152 C CB -0.892 26.908 27.740 0.100 0.000 2.038 152 C HN 0.652 nan 8.230 nan 0.000 0.457 153 F N 4.102 123.997 119.950 -0.092 0.000 2.420 153 F HA 0.524 5.069 4.527 0.030 0.000 0.352 153 F C 0.569 176.368 175.800 -0.002 0.000 1.108 153 F CA 0.053 57.820 58.000 -0.387 0.000 1.162 153 F CB 0.623 38.964 39.000 -1.099 0.000 1.118 153 F HN 0.587 nan 8.300 nan 0.000 0.510 154 E N 3.675 124.033 120.200 0.263 0.000 2.266 154 E HA 0.617 4.984 4.350 0.029 0.000 0.268 154 E C -1.451 175.354 176.600 0.341 0.000 0.879 154 E CA -0.655 55.952 56.400 0.345 0.000 0.762 154 E CB 1.775 31.652 29.700 0.295 0.000 1.199 154 E HN 0.560 nan 8.360 nan 0.000 0.422 155 I N 4.887 125.657 120.570 0.334 0.000 2.389 155 I HA 0.316 4.504 4.170 0.029 0.000 0.288 155 I C -0.957 175.215 176.117 0.092 0.000 0.999 155 I CA -0.765 60.591 61.300 0.094 0.000 1.129 155 I CB 1.215 39.194 38.000 -0.036 0.000 1.288 155 I HN 0.347 nan 8.210 nan 0.000 0.444 156 L N 6.574 127.816 121.223 0.031 0.000 2.346 156 L HA 0.520 4.877 4.340 0.029 0.000 0.276 156 L C -0.358 176.693 176.870 0.301 0.000 1.006 156 L CA -0.379 54.562 54.840 0.168 0.000 0.817 156 L CB 1.719 43.852 42.059 0.123 0.000 1.272 156 L HN 0.505 nan 8.230 nan 0.000 0.421 157 E N 2.026 122.430 120.200 0.341 0.000 2.210 157 E HA 0.370 4.738 4.350 0.029 0.000 0.266 157 E C -0.913 175.758 176.600 0.118 0.000 0.883 157 E CA -1.034 55.521 56.400 0.259 0.000 0.761 157 E CB 2.396 32.159 29.700 0.105 0.000 1.156 157 E HN 0.356 nan 8.360 nan 0.000 0.412 158 R N 3.325 123.678 120.500 -0.246 0.000 2.484 158 R HA 0.046 4.403 4.340 0.029 0.000 0.293 158 R C 0.120 176.214 176.300 -0.342 0.000 1.023 158 R CA 0.196 55.833 56.100 -0.772 0.000 1.037 158 R CB 0.363 30.141 30.300 -0.870 0.000 0.951 158 R HN 0.467 nan 8.270 nan 0.000 0.418 159 R N 0.000 120.321 120.500 -0.298 0.000 2.786 159 R HA 0.000 4.357 4.340 0.029 0.000 0.208 159 R CA 0.000 56.012 56.100 -0.146 0.000 0.921 159 R CB 0.000 30.242 30.300 -0.097 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535