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 5dfr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGXXXXX 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 0.072 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 I N 2.990 123.623 120.570 0.104 0.000 2.353 2 I HA 0.632 4.803 4.170 0.002 0.000 0.293 2 I C -0.406 175.804 176.117 0.155 0.000 0.992 2 I CA -0.537 60.835 61.300 0.120 0.000 1.268 2 I CB 1.977 40.081 38.000 0.173 0.000 1.387 2 I HN 0.799 nan 8.210 nan 0.000 0.478 3 S N 6.110 121.894 115.700 0.140 0.000 2.549 3 S HA 0.686 5.157 4.470 0.002 0.000 0.280 3 S C -0.915 173.794 174.600 0.183 0.000 1.109 3 S CA -0.561 57.765 58.200 0.210 0.000 0.905 3 S CB 2.259 65.643 63.200 0.307 0.000 1.081 3 S HN 0.244 nan 8.310 nan 0.000 0.477 4 L N 2.315 123.685 121.223 0.245 0.000 2.346 4 L HA 0.704 5.046 4.340 0.002 0.000 0.274 4 L C -0.713 176.321 176.870 0.273 0.000 1.007 4 L CA -0.377 54.629 54.840 0.276 0.000 0.818 4 L CB 1.618 43.853 42.059 0.294 0.000 1.284 4 L HN 0.717 nan 8.230 nan 0.000 0.424 5 I N 2.340 123.087 120.570 0.295 0.000 2.582 5 I HA 0.894 5.066 4.170 0.002 0.000 0.292 5 I C -1.168 175.107 176.117 0.264 0.000 1.066 5 I CA -0.114 61.333 61.300 0.244 0.000 1.053 5 I CB 1.637 39.691 38.000 0.089 0.000 1.241 5 I HN 0.684 nan 8.210 nan 0.000 0.421 6 A N 5.310 128.188 122.820 0.098 0.000 2.589 6 A HA 0.874 5.196 4.320 0.002 0.000 0.296 6 A C -1.588 175.957 177.584 -0.065 0.000 1.062 6 A CA -0.333 51.705 52.037 0.002 0.000 0.686 6 A CB 1.392 20.116 19.000 -0.460 0.000 1.282 6 A HN 1.073 nan 8.150 nan 0.000 0.404 7 A N 1.060 123.864 122.820 -0.026 0.000 2.276 7 A HA 0.710 5.031 4.320 0.002 0.000 0.316 7 A C -1.169 176.259 177.584 -0.260 0.000 1.229 7 A CA -0.284 51.661 52.037 -0.153 0.000 0.851 7 A CB 0.241 19.174 19.000 -0.112 0.000 1.165 7 A HN 0.881 nan 8.150 nan 0.000 0.513 8 L N 2.116 123.074 121.223 -0.441 0.000 2.333 8 L HA 0.696 5.038 4.340 0.002 0.000 0.280 8 L C 0.718 177.176 176.870 -0.687 0.000 1.004 8 L CA 0.130 54.672 54.840 -0.497 0.000 0.820 8 L CB 1.269 42.958 42.059 -0.616 0.000 1.247 8 L HN 0.874 nan 8.230 nan 0.000 0.416 9 A N 3.336 125.908 122.820 -0.415 0.000 2.450 9 A HA 0.758 5.080 4.320 0.002 0.000 0.281 9 A C -0.344 177.107 177.584 -0.222 0.000 1.372 9 A CA -0.558 51.293 52.037 -0.309 0.000 0.886 9 A CB 0.293 19.303 19.000 0.017 0.000 1.462 9 A HN 0.385 nan 8.150 nan 0.000 0.514 10 V N 0.964 120.876 119.914 -0.005 0.000 2.655 10 V HA 0.249 4.370 4.120 0.002 0.000 0.300 10 V C 0.277 176.428 176.094 0.096 0.000 1.044 10 V CA 0.954 63.331 62.300 0.128 0.000 1.095 10 V CB 0.427 32.327 31.823 0.129 0.000 0.952 10 V HN 0.919 nan 8.190 nan 0.000 0.485 11 D N 1.795 122.286 120.400 0.152 0.000 2.839 11 D HA -0.173 4.468 4.640 0.002 0.000 0.194 11 D C 0.750 177.163 176.300 0.187 0.000 0.988 11 D CA 0.911 55.017 54.000 0.177 0.000 1.009 11 D CB -0.552 40.361 40.800 0.190 0.000 1.067 11 D HN 0.947 nan 8.370 nan 0.000 0.444 12 R N -1.742 118.816 120.500 0.097 0.000 3.423 12 R HA -0.177 4.164 4.340 0.002 0.000 0.271 12 R C -0.260 176.013 176.300 -0.045 0.000 1.093 12 R CA 0.650 56.789 56.100 0.064 0.000 0.730 12 R CB -2.623 27.827 30.300 0.251 0.000 1.190 12 R HN 0.174 nan 8.270 nan 0.000 0.437 13 V N 2.720 122.541 119.914 -0.155 0.000 2.530 13 V HA 0.126 4.247 4.120 0.002 0.000 0.282 13 V C 1.987 178.060 176.094 -0.035 0.000 1.048 13 V CA 0.423 62.569 62.300 -0.256 0.000 0.997 13 V CB 1.331 33.038 31.823 -0.195 0.000 0.987 13 V HN 0.445 nan 8.190 nan 0.000 0.477 14 I N 1.701 122.280 120.570 0.014 0.000 4.032 14 I HA 0.602 4.774 4.170 0.002 0.000 0.313 14 I C 0.657 176.841 176.117 0.111 0.000 1.272 14 I CA 0.867 62.252 61.300 0.142 0.000 1.307 14 I CB 0.619 38.745 38.000 0.210 0.000 1.155 14 I HN 0.804 nan 8.210 nan 0.000 0.431 22 W N 1.542 122.781 121.300 -0.101 0.000 2.485 22 W HA 0.776 5.437 4.660 0.002 0.000 0.364 22 W C -0.383 176.119 176.519 -0.029 0.000 1.171 22 W CA -1.055 56.227 57.345 -0.106 0.000 1.304 22 W CB -0.170 29.075 29.460 -0.358 0.000 1.335 22 W HN -0.182 nan 8.180 nan 0.000 0.643 23 N N 2.029 120.936 118.700 0.344 0.000 2.904 23 N HA 0.203 4.945 4.740 0.002 0.000 0.257 23 N C -1.763 173.844 175.510 0.161 0.000 1.363 23 N CA -0.296 52.876 53.050 0.202 0.000 0.856 23 N CB 0.205 38.767 38.487 0.126 0.000 1.166 23 N HN 0.416 nan 8.380 nan 0.000 0.499 24 L N 4.468 125.786 121.223 0.158 0.000 2.417 24 L HA 0.444 4.786 4.340 0.002 0.000 0.258 24 L C -1.445 175.395 176.870 -0.049 0.000 1.088 24 L CA -1.914 52.904 54.840 -0.036 0.000 0.975 24 L CB 1.515 43.432 42.059 -0.238 0.000 1.341 24 L HN 0.220 nan 8.230 nan 0.000 0.431 25 P HA -0.218 nan 4.420 nan 0.000 0.217 25 P C 1.452 178.748 177.300 -0.007 0.000 1.148 25 P CA 1.532 64.635 63.100 0.006 0.000 0.828 25 P CB 0.441 32.152 31.700 0.019 0.000 0.783 26 A N -0.465 122.301 122.820 -0.089 0.000 1.898 26 A HA -0.221 4.100 4.320 0.002 0.000 0.216 26 A C 2.203 179.795 177.584 0.013 0.000 1.181 26 A CA 2.103 54.096 52.037 -0.073 0.000 0.620 26 A CB -1.503 17.288 19.000 -0.348 0.000 0.819 26 A HN 0.156 nan 8.150 nan 0.000 0.442 27 D N -0.044 120.283 120.400 -0.122 0.000 2.097 27 D HA -0.113 4.528 4.640 0.002 0.000 0.197 27 D C 1.805 178.222 176.300 0.194 0.000 0.984 27 D CA 1.311 55.355 54.000 0.072 0.000 0.826 27 D CB -0.275 40.489 40.800 -0.061 0.000 0.973 27 D HN 0.370 nan 8.370 nan 0.000 0.460 28 L N 0.102 121.393 121.223 0.113 0.000 2.129 28 L HA -0.162 4.180 4.340 0.002 0.000 0.212 28 L C 2.477 179.452 176.870 0.175 0.000 1.087 28 L CA 1.375 56.302 54.840 0.146 0.000 0.757 28 L CB -0.500 41.605 42.059 0.077 0.000 0.896 28 L HN 0.092 nan 8.230 nan 0.000 0.434 29 A N -1.003 121.899 122.820 0.137 0.000 2.119 29 A HA -0.186 4.135 4.320 0.002 0.000 0.216 29 A C 2.089 179.732 177.584 0.099 0.000 1.152 29 A CA 0.538 52.636 52.037 0.100 0.000 0.708 29 A CB -0.688 18.363 19.000 0.084 0.000 0.805 29 A HN 0.713 nan 8.150 nan 0.000 0.460 30 W N -0.286 120.962 121.300 -0.087 0.000 2.443 30 W HA -0.161 4.500 4.660 0.002 0.000 0.296 30 W C 1.663 178.101 176.519 -0.135 0.000 1.202 30 W CA 1.337 58.539 57.345 -0.238 0.000 1.312 30 W CB -0.548 28.587 29.460 -0.541 0.000 1.120 30 W HN 0.392 nan 8.180 nan 0.000 0.536 31 F N 2.443 122.349 119.950 -0.073 0.000 2.075 31 F HA -0.178 4.350 4.527 0.002 0.000 0.297 31 F C 2.612 178.276 175.800 -0.227 0.000 1.113 31 F CA 2.966 60.868 58.000 -0.163 0.000 1.218 31 F CB -0.730 38.274 39.000 0.006 0.000 0.984 31 F HN -0.223 nan 8.300 nan 0.000 0.472 32 K N 0.648 120.970 120.400 -0.130 0.000 2.001 32 K HA -0.273 4.049 4.320 0.002 0.000 0.214 32 K C 2.425 178.847 176.600 -0.296 0.000 1.050 32 K CA 2.112 58.277 56.287 -0.204 0.000 0.934 32 K CB -0.506 31.981 32.500 -0.021 0.000 0.718 32 K HN 0.247 nan 8.250 nan 0.000 0.443 33 R N 0.097 120.445 120.500 -0.253 0.000 2.139 33 R HA -0.140 4.201 4.340 0.002 0.000 0.243 33 R C 1.266 177.315 176.300 -0.418 0.000 1.145 33 R CA 1.921 57.850 56.100 -0.285 0.000 0.976 33 R CB -0.145 30.003 30.300 -0.255 0.000 0.866 33 R HN 0.321 nan 8.270 nan 0.000 0.449 34 N N -1.056 117.278 118.700 -0.612 0.000 2.392 34 N HA -0.040 4.701 4.740 0.002 0.000 0.177 34 N C 0.983 176.096 175.510 -0.660 0.000 1.066 34 N CA 1.430 54.034 53.050 -0.742 0.000 0.895 34 N CB 0.813 38.613 38.487 -1.146 0.000 0.988 34 N HN 0.403 nan 8.380 nan 0.000 0.457 35 T N -2.291 111.876 114.554 -0.645 0.000 2.985 35 T HA 0.201 4.552 4.350 0.002 0.000 0.254 35 T C 0.647 175.117 174.700 -0.384 0.000 1.021 35 T CA -0.353 61.408 62.100 -0.565 0.000 0.957 35 T CB 0.174 68.557 68.868 -0.808 0.000 1.047 35 T HN -0.187 nan 8.240 nan 0.000 0.511 36 L N 3.341 124.362 121.223 -0.336 0.000 2.540 36 L HA 0.255 4.596 4.340 0.002 0.000 0.276 36 L C 0.680 177.442 176.870 -0.181 0.000 1.212 36 L CA 0.878 55.586 54.840 -0.219 0.000 0.893 36 L CB -0.476 41.470 42.059 -0.188 0.000 1.138 36 L HN 0.477 nan 8.230 nan 0.000 0.491 37 D N 1.461 121.777 120.400 -0.140 0.000 2.907 37 D HA -0.207 4.435 4.640 0.002 0.000 0.226 37 D C -0.497 175.730 176.300 -0.120 0.000 1.141 37 D CA 1.202 55.133 54.000 -0.115 0.000 0.779 37 D CB -0.502 40.236 40.800 -0.103 0.000 1.095 37 D HN 0.682 nan 8.370 nan 0.000 0.430 38 K N -0.615 119.700 120.400 -0.141 0.000 2.536 38 K HA 0.584 4.905 4.320 0.002 0.000 0.269 38 K C -2.804 173.717 176.600 -0.132 0.000 0.965 38 K CA -1.946 54.259 56.287 -0.136 0.000 0.860 38 K CB 2.195 34.591 32.500 -0.174 0.000 1.423 38 K HN -0.188 nan 8.250 nan 0.000 0.438 39 P HA 0.082 nan 4.420 nan 0.000 0.275 39 P C -1.045 176.173 177.300 -0.136 0.000 1.227 39 P CA -0.597 62.436 63.100 -0.112 0.000 0.781 39 P CB 0.718 32.363 31.700 -0.093 0.000 0.906 40 V N 1.410 121.242 119.914 -0.137 0.000 2.443 40 V HA 0.559 4.680 4.120 0.002 0.000 0.293 40 V C -0.506 175.501 176.094 -0.145 0.000 1.021 40 V CA -0.730 61.488 62.300 -0.136 0.000 0.848 40 V CB 1.177 32.939 31.823 -0.101 0.000 0.998 40 V HN 0.294 nan 8.190 nan 0.000 0.424 41 I N 7.245 127.702 120.570 -0.189 0.000 2.315 41 I HA 0.594 4.766 4.170 0.002 0.000 0.291 41 I C 0.200 176.200 176.117 -0.194 0.000 1.006 41 I CA -0.313 60.847 61.300 -0.234 0.000 1.265 41 I CB 1.516 39.273 38.000 -0.405 0.000 1.387 41 I HN 0.872 nan 8.210 nan 0.000 0.475 42 M N 5.112 124.626 119.600 -0.142 0.000 2.619 42 M HA 0.781 5.262 4.480 0.002 0.000 0.297 42 M C -0.515 175.754 176.300 -0.052 0.000 1.229 42 M CA -0.562 54.683 55.300 -0.092 0.000 0.860 42 M CB 2.235 34.816 32.600 -0.031 0.000 1.741 42 M HN 0.488 nan 8.290 nan 0.000 0.462 43 G N 1.027 109.825 108.800 -0.004 0.000 2.476 43 G HA2 0.294 4.256 3.960 0.002 0.000 0.286 43 G HA3 0.294 4.256 3.960 0.002 0.000 0.286 43 G C 0.260 175.224 174.900 0.107 0.000 1.177 43 G CA -0.641 44.498 45.100 0.066 0.000 0.870 43 G HN 0.943 nan 8.290 nan 0.000 0.528 44 R N -0.637 119.926 120.500 0.106 0.000 2.127 44 R HA -0.120 4.221 4.340 0.002 0.000 0.238 44 R C 1.805 178.171 176.300 0.111 0.000 1.134 44 R CA 1.456 57.634 56.100 0.129 0.000 0.975 44 R CB -0.291 30.047 30.300 0.062 0.000 0.865 44 R HN 0.776 nan 8.270 nan 0.000 0.447 45 H N -1.432 117.716 119.070 0.130 0.000 2.403 45 H HA 0.022 4.579 4.556 0.002 0.000 0.298 45 H C 1.849 177.209 175.328 0.054 0.000 1.059 45 H CA 1.583 57.681 56.048 0.084 0.000 1.363 45 H CB -0.022 29.770 29.762 0.050 0.000 1.410 45 H HN 0.184 nan 8.280 nan 0.000 0.528 46 T N 1.818 116.486 114.554 0.190 0.000 2.746 46 T HA -0.197 4.154 4.350 0.002 0.000 0.267 46 T C 1.722 176.489 174.700 0.111 0.000 1.039 46 T CA 1.067 63.226 62.100 0.098 0.000 1.142 46 T CB -0.429 68.477 68.868 0.065 0.000 0.866 46 T HN 0.524 nan 8.240 nan 0.000 0.444 47 W N 2.250 123.538 121.300 -0.022 0.000 2.298 47 W HA -0.247 4.414 4.660 0.002 0.000 0.328 47 W C 1.917 178.437 176.519 0.001 0.000 1.259 47 W CA 1.788 59.109 57.345 -0.040 0.000 1.251 47 W CB -0.385 29.019 29.460 -0.094 0.000 1.161 47 W HN 0.366 nan 8.180 nan 0.000 0.466 48 E N 0.186 120.264 120.200 -0.203 0.000 2.118 48 E HA -0.220 4.131 4.350 0.002 0.000 0.195 48 E C 2.272 178.743 176.600 -0.214 0.000 0.992 48 E CA 2.278 58.516 56.400 -0.270 0.000 0.804 48 E CB -0.339 29.333 29.700 -0.047 0.000 0.741 48 E HN 0.270 nan 8.360 nan 0.000 0.458 49 S N 0.359 115.993 115.700 -0.110 0.000 2.414 49 S HA -0.056 4.415 4.470 0.002 0.000 0.227 49 S C 2.019 176.530 174.600 -0.147 0.000 1.022 49 S CA 0.422 58.564 58.200 -0.097 0.000 0.958 49 S CB -0.111 63.058 63.200 -0.052 0.000 0.797 49 S HN 0.127 nan 8.310 nan 0.000 0.493 50 I N 1.692 122.154 120.570 -0.180 0.000 2.233 50 I HA 0.055 4.226 4.170 0.002 0.000 0.243 50 I C 2.299 178.254 176.117 -0.269 0.000 1.093 50 I CA 1.208 62.404 61.300 -0.174 0.000 1.380 50 I CB -0.553 37.394 38.000 -0.088 0.000 1.067 50 I HN 0.524 nan 8.210 nan 0.000 0.413 51 G N 0.782 109.281 108.800 -0.503 0.000 2.284 51 G HA2 -0.291 3.671 3.960 0.002 0.000 0.261 51 G HA3 -0.291 3.671 3.960 0.002 0.000 0.261 51 G C 0.570 175.082 174.900 -0.646 0.000 0.997 51 G CA 0.610 45.341 45.100 -0.614 0.000 0.621 51 G HN 0.473 nan 8.290 nan 0.000 0.534 52 R N -0.243 119.996 120.500 -0.435 0.000 2.710 52 R HA 0.587 4.929 4.340 0.002 0.000 0.270 52 R C -3.448 172.910 176.300 0.095 0.000 1.021 52 R CA -1.726 54.295 56.100 -0.131 0.000 0.889 52 R CB 0.188 30.468 30.300 -0.034 0.000 1.243 52 R HN 0.021 nan 8.270 nan 0.000 0.464 53 P HA 0.064 nan 4.420 nan 0.000 0.264 53 P C -0.326 177.051 177.300 0.128 0.000 1.183 53 P CA -0.004 63.240 63.100 0.240 0.000 0.763 53 P CB 0.381 32.178 31.700 0.161 0.000 0.807 54 L N 5.903 127.192 121.223 0.110 0.000 2.367 54 L HA 0.235 4.577 4.340 0.002 0.000 0.275 54 L C -1.608 175.283 176.870 0.035 0.000 1.129 54 L CA -1.824 53.060 54.840 0.074 0.000 0.839 54 L CB 0.462 42.574 42.059 0.088 0.000 1.133 54 L HN 0.258 nan 8.230 nan 0.000 0.453 55 P HA 0.066 nan 4.420 nan 0.000 0.271 55 P C 0.531 177.819 177.300 -0.021 0.000 1.216 55 P CA 0.247 63.349 63.100 0.003 0.000 0.776 55 P CB 1.153 32.856 31.700 0.005 0.000 0.881 56 G N 1.852 110.634 108.800 -0.030 0.000 2.136 56 G HA2 -0.230 3.732 3.960 0.002 0.000 0.242 56 G HA3 -0.230 3.732 3.960 0.002 0.000 0.242 56 G C 0.084 174.941 174.900 -0.071 0.000 0.989 56 G CA -0.115 44.955 45.100 -0.051 0.000 0.682 56 G HN 0.702 nan 8.290 nan 0.000 0.522 57 R N -0.719 119.743 120.500 -0.063 0.000 2.680 57 R HA 0.472 4.814 4.340 0.002 0.000 0.269 57 R C -0.508 175.751 176.300 -0.069 0.000 1.026 57 R CA -1.065 54.987 56.100 -0.081 0.000 0.889 57 R CB 1.315 31.560 30.300 -0.091 0.000 1.241 57 R HN 0.159 nan 8.270 nan 0.000 0.463 58 K N 1.793 122.145 120.400 -0.080 0.000 2.172 58 K HA 0.281 4.603 4.320 0.002 0.000 0.276 58 K C -0.568 175.969 176.600 -0.105 0.000 1.013 58 K CA -0.527 55.711 56.287 -0.082 0.000 0.913 58 K CB 1.059 33.509 32.500 -0.083 0.000 1.055 58 K HN 0.472 nan 8.250 nan 0.000 0.461 59 N N 3.508 122.133 118.700 -0.125 0.000 2.419 59 N HA 0.287 5.028 4.740 0.002 0.000 0.264 59 N C -0.545 174.805 175.510 -0.266 0.000 1.031 59 N CA -0.233 52.715 53.050 -0.171 0.000 0.951 59 N CB 0.990 39.379 38.487 -0.163 0.000 1.101 59 N HN 0.331 nan 8.380 nan 0.000 0.488 60 I N 3.437 123.852 120.570 -0.258 0.000 2.498 60 I HA 0.383 4.554 4.170 0.002 0.000 0.290 60 I C -0.717 175.185 176.117 -0.358 0.000 1.032 60 I CA -0.941 60.179 61.300 -0.300 0.000 1.073 60 I CB 1.915 39.810 38.000 -0.175 0.000 1.251 60 I HN 0.202 nan 8.210 nan 0.000 0.426 61 I N 6.537 126.792 120.570 -0.526 0.000 2.354 61 I HA 0.306 4.477 4.170 0.002 0.000 0.292 61 I C -0.346 175.640 176.117 -0.218 0.000 0.989 61 I CA -1.219 59.767 61.300 -0.522 0.000 1.188 61 I CB 1.247 38.588 38.000 -1.099 0.000 1.342 61 I HN 0.316 nan 8.210 nan 0.000 0.457 62 L N 5.854 127.036 121.223 -0.069 0.000 2.272 62 L HA 0.592 4.934 4.340 0.002 0.000 0.284 62 L C -0.122 176.801 176.870 0.088 0.000 1.045 62 L CA 0.436 55.309 54.840 0.056 0.000 0.842 62 L CB 0.400 42.540 42.059 0.136 0.000 1.224 62 L HN 0.671 nan 8.230 nan 0.000 0.430 63 S N 1.054 116.832 115.700 0.130 0.000 2.564 63 S HA 0.488 4.960 4.470 0.002 0.000 0.274 63 S C 0.780 175.453 174.600 0.121 0.000 1.124 63 S CA 0.055 58.350 58.200 0.158 0.000 0.869 63 S CB 1.755 65.142 63.200 0.312 0.000 1.105 63 S HN 0.738 nan 8.310 nan 0.000 0.472 64 S N 2.903 118.655 115.700 0.085 0.000 2.388 64 S HA 0.135 4.606 4.470 0.002 0.000 0.223 64 S C 0.766 175.385 174.600 0.031 0.000 1.034 64 S CA 0.329 58.560 58.200 0.052 0.000 0.963 64 S CB -0.327 62.899 63.200 0.043 0.000 0.827 64 S HN 0.679 nan 8.310 nan 0.000 0.481 65 Q N 1.848 121.659 119.800 0.018 0.000 2.185 65 Q HA 0.528 4.870 4.340 0.002 0.000 0.225 65 Q C -2.545 173.404 176.000 -0.086 0.000 0.983 65 Q CA -2.427 53.356 55.803 -0.034 0.000 0.950 65 Q CB 0.710 29.423 28.738 -0.042 0.000 1.176 65 Q HN 0.278 nan 8.270 nan 0.000 0.510 66 P HA 0.154 nan 4.420 nan 0.000 0.274 66 P C -0.678 176.223 177.300 -0.666 0.000 1.256 66 P CA -0.348 62.569 63.100 -0.305 0.000 0.795 66 P CB 0.321 31.878 31.700 -0.238 0.000 1.038 67 G N -0.859 107.251 108.800 -1.150 0.000 2.562 67 G HA2 0.503 4.465 3.960 0.002 0.000 0.275 67 G HA3 0.503 4.465 3.960 0.002 0.000 0.275 67 G C -0.315 173.914 174.900 -1.118 0.000 1.196 67 G CA -0.425 43.162 45.100 -2.523 0.000 0.908 67 G HN 0.589 nan 8.290 nan 0.000 0.524 68 T N -2.201 111.853 114.554 -0.832 0.000 3.748 68 T HA 0.379 4.730 4.350 0.002 0.000 0.281 68 T C -0.753 173.965 174.700 0.030 0.000 0.977 68 T CA -0.477 61.473 62.100 -0.251 0.000 1.056 68 T CB 0.392 69.161 68.868 -0.165 0.000 1.138 68 T HN 0.436 nan 8.240 nan 0.000 0.498 69 D N 0.437 120.902 120.400 0.108 0.000 2.484 69 D HA 0.173 4.815 4.640 0.002 0.000 0.206 69 D C -0.754 175.760 176.300 0.356 0.000 1.322 69 D CA -0.255 53.953 54.000 0.346 0.000 0.913 69 D CB 1.922 43.065 40.800 0.571 0.000 1.559 69 D HN -0.060 nan 8.370 nan 0.000 0.565 70 D N 1.820 122.334 120.400 0.190 0.000 2.340 70 D HA 0.077 4.718 4.640 0.002 0.000 0.220 70 D C 1.719 178.079 176.300 0.100 0.000 1.039 70 D CA 0.215 54.297 54.000 0.136 0.000 0.866 70 D CB 0.439 41.286 40.800 0.078 0.000 0.913 70 D HN 0.354 nan 8.370 nan 0.000 0.523 71 R N 0.050 120.618 120.500 0.114 0.000 2.189 71 R HA 0.015 4.356 4.340 0.002 0.000 0.218 71 R C 1.097 177.379 176.300 -0.030 0.000 1.074 71 R CA 0.430 56.569 56.100 0.065 0.000 0.991 71 R CB 0.385 30.765 30.300 0.134 0.000 0.883 71 R HN 0.132 nan 8.270 nan 0.000 0.457 72 V N -3.567 116.263 119.914 -0.141 0.000 3.145 72 V HA 0.496 4.618 4.120 0.002 0.000 0.311 72 V C -0.265 175.632 176.094 -0.327 0.000 1.238 72 V CA -0.959 61.135 62.300 -0.343 0.000 1.066 72 V CB 2.021 33.400 31.823 -0.739 0.000 1.144 72 V HN -0.203 nan 8.190 nan 0.000 0.465 73 T N 1.238 115.551 114.554 -0.401 0.000 2.767 73 T HA 0.509 4.860 4.350 0.002 0.000 0.284 73 T C -1.172 173.274 174.700 -0.423 0.000 0.973 73 T CA 0.325 62.281 62.100 -0.241 0.000 0.996 73 T CB 0.593 69.380 68.868 -0.135 0.000 0.927 73 T HN 0.661 nan 8.240 nan 0.000 0.456 74 W N 3.277 124.494 121.300 -0.138 0.000 2.391 74 W HA 0.565 5.226 4.660 0.002 0.000 0.311 74 W C -0.176 176.299 176.519 -0.073 0.000 1.087 74 W CA -0.800 56.468 57.345 -0.128 0.000 1.209 74 W CB 0.964 30.351 29.460 -0.122 0.000 1.273 74 W HN 0.518 nan 8.180 nan 0.000 0.482 75 V N 0.789 120.778 119.914 0.124 0.000 2.656 75 V HA 0.521 4.642 4.120 0.002 0.000 0.307 75 V C 0.208 176.361 176.094 0.098 0.000 1.051 75 V CA -1.434 60.919 62.300 0.089 0.000 0.893 75 V CB 2.241 34.096 31.823 0.053 0.000 0.999 75 V HN 0.641 nan 8.190 nan 0.000 0.426 76 K N 2.247 122.692 120.400 0.076 0.000 2.361 76 K HA 0.282 4.604 4.320 0.002 0.000 0.196 76 K C 0.766 177.393 176.600 0.044 0.000 1.039 76 K CA 1.010 57.333 56.287 0.061 0.000 1.001 76 K CB 0.387 32.913 32.500 0.044 0.000 0.795 76 K HN 1.008 nan 8.250 nan 0.000 0.495 77 S N -2.056 113.667 115.700 0.038 0.000 2.671 77 S HA 0.233 4.705 4.470 0.002 0.000 0.277 77 S C 0.901 175.506 174.600 0.008 0.000 1.165 77 S CA -0.976 57.231 58.200 0.011 0.000 0.822 77 S CB 1.339 64.535 63.200 -0.005 0.000 1.150 77 S HN -0.216 nan 8.310 nan 0.000 0.479 78 V N 1.598 121.460 119.914 -0.086 0.000 2.255 78 V HA -0.157 3.964 4.120 0.002 0.000 0.247 78 V C 2.120 178.178 176.094 -0.061 0.000 1.051 78 V CA 2.455 64.622 62.300 -0.222 0.000 1.018 78 V CB -0.897 30.628 31.823 -0.497 0.000 0.641 78 V HN 0.912 nan 8.190 nan 0.000 0.445 79 D N -0.553 119.819 120.400 -0.047 0.000 2.178 79 D HA -0.211 4.430 4.640 0.002 0.000 0.201 79 D C 2.092 178.410 176.300 0.031 0.000 0.980 79 D CA 1.412 55.412 54.000 -0.000 0.000 0.842 79 D CB -0.035 40.759 40.800 -0.010 0.000 0.948 79 D HN 0.600 nan 8.370 nan 0.000 0.472 80 E N 0.727 120.946 120.200 0.033 0.000 2.107 80 E HA -0.075 4.277 4.350 0.002 0.000 0.191 80 E C 2.097 178.733 176.600 0.060 0.000 0.982 80 E CA 0.683 57.106 56.400 0.039 0.000 0.809 80 E CB 0.093 29.815 29.700 0.037 0.000 0.756 80 E HN 0.144 nan 8.360 nan 0.000 0.459 81 A N 1.345 124.227 122.820 0.103 0.000 1.859 81 A HA -0.248 4.074 4.320 0.002 0.000 0.217 81 A C 2.146 179.799 177.584 0.116 0.000 1.198 81 A CA 1.785 53.911 52.037 0.149 0.000 0.629 81 A CB -0.904 18.314 19.000 0.365 0.000 0.830 81 A HN 0.328 nan 8.150 nan 0.000 0.446 82 I N -0.290 120.371 120.570 0.153 0.000 2.091 82 I HA -0.364 3.807 4.170 0.002 0.000 0.239 82 I C 3.017 179.169 176.117 0.058 0.000 1.061 82 I CA 1.437 62.806 61.300 0.115 0.000 1.317 82 I CB -0.534 37.544 38.000 0.130 0.000 1.031 82 I HN 0.394 nan 8.210 nan 0.000 0.401 83 A N 0.662 123.509 122.820 0.045 0.000 1.948 83 A HA -0.221 4.101 4.320 0.002 0.000 0.220 83 A C 2.476 180.070 177.584 0.016 0.000 1.177 83 A CA 2.058 54.111 52.037 0.026 0.000 0.636 83 A CB -0.893 18.122 19.000 0.025 0.000 0.815 83 A HN 0.501 nan 8.150 nan 0.000 0.449 84 A N -1.675 121.154 122.820 0.014 0.000 2.067 84 A HA -0.085 4.236 4.320 0.002 0.000 0.219 84 A C 2.155 179.730 177.584 -0.015 0.000 1.158 84 A CA 1.499 53.535 52.037 -0.002 0.000 0.661 84 A CB -0.969 18.027 19.000 -0.008 0.000 0.801 84 A HN 0.597 nan 8.150 nan 0.000 0.452 85 C N -2.190 117.104 119.300 -0.010 0.000 2.492 85 C HA 0.432 4.893 4.460 0.002 0.000 0.279 85 C C 2.024 177.004 174.990 -0.017 0.000 1.335 85 C CA 0.602 59.608 59.018 -0.020 0.000 1.734 85 C CB -1.132 26.600 27.740 -0.013 0.000 2.027 85 C HN 1.036 nan 8.230 nan 0.000 0.496 86 G N 0.301 109.097 108.800 -0.007 0.000 2.496 86 G HA2 -0.201 3.760 3.960 0.002 0.000 0.243 86 G HA3 -0.201 3.760 3.960 0.002 0.000 0.243 86 G C -0.885 174.012 174.900 -0.005 0.000 1.176 86 G CA 0.320 45.416 45.100 -0.007 0.000 0.940 86 G HN 0.336 nan 8.290 nan 0.000 0.573 87 D N 0.991 121.386 120.400 -0.009 0.000 2.483 87 D HA 0.523 5.164 4.640 0.002 0.000 0.281 87 D C 0.297 176.589 176.300 -0.012 0.000 1.174 87 D CA 0.539 54.535 54.000 -0.007 0.000 0.938 87 D CB 0.924 41.720 40.800 -0.006 0.000 1.002 87 D HN 1.007 nan 8.370 nan 0.000 0.501 88 V N 0.435 120.340 119.914 -0.014 0.000 2.864 88 V HA 0.677 4.799 4.120 0.002 0.000 0.314 88 V C -1.609 174.476 176.094 -0.015 0.000 1.073 88 V CA -1.433 60.854 62.300 -0.021 0.000 0.956 88 V CB 1.762 33.565 31.823 -0.033 0.000 1.023 88 V HN 0.038 nan 8.190 nan 0.000 0.435 89 P HA 0.154 nan 4.420 nan 0.000 0.220 89 P C 0.155 177.451 177.300 -0.007 0.000 1.152 89 P CA 0.839 63.932 63.100 -0.011 0.000 0.812 89 P CB 0.620 32.311 31.700 -0.015 0.000 0.792 90 E N -0.520 119.668 120.200 -0.020 0.000 2.308 90 E HA 0.522 4.874 4.350 0.002 0.000 0.275 90 E C -1.176 175.399 176.600 -0.042 0.000 0.890 90 E CA -0.704 55.685 56.400 -0.018 0.000 0.754 90 E CB 1.858 31.544 29.700 -0.023 0.000 1.207 90 E HN -0.091 nan 8.360 nan 0.000 0.426 91 I N 3.838 124.389 120.570 -0.032 0.000 2.404 91 I HA 0.339 4.510 4.170 0.002 0.000 0.293 91 I C -0.376 175.690 176.117 -0.085 0.000 0.992 91 I CA -0.856 60.404 61.300 -0.066 0.000 1.149 91 I CB 1.362 39.332 38.000 -0.049 0.000 1.315 91 I HN 0.341 nan 8.210 nan 0.000 0.446 92 M N 6.214 125.734 119.600 -0.132 0.000 2.238 92 M HA 0.390 4.871 4.480 0.002 0.000 0.350 92 M C -0.597 175.613 176.300 -0.149 0.000 1.138 92 M CA -0.776 54.442 55.300 -0.138 0.000 1.040 92 M CB 1.534 34.005 32.600 -0.214 0.000 1.639 92 M HN 0.172 nan 8.290 nan 0.000 0.451 93 V N 5.737 125.593 119.914 -0.096 0.000 2.318 93 V HA 0.291 4.412 4.120 0.002 0.000 0.271 93 V C 1.093 177.219 176.094 0.053 0.000 1.030 93 V CA -0.299 61.919 62.300 -0.136 0.000 0.844 93 V CB 0.638 32.320 31.823 -0.235 0.000 1.015 93 V HN 0.902 nan 8.190 nan 0.000 0.460 94 I N 1.676 122.227 120.570 -0.031 0.000 4.018 94 I HA 0.773 4.944 4.170 0.002 0.000 0.337 94 I C 0.738 176.779 176.117 -0.126 0.000 1.327 94 I CA 0.207 61.570 61.300 0.105 0.000 1.100 94 I CB 0.440 38.572 38.000 0.219 0.000 1.025 94 I HN 0.711 nan 8.210 nan 0.000 0.396 95 G N 0.006 108.479 108.800 -0.544 0.000 2.465 95 G HA2 0.335 4.296 3.960 0.002 0.000 0.681 95 G HA3 0.335 4.296 3.960 0.002 0.000 0.681 95 G C -0.099 174.562 174.900 -0.399 0.000 1.340 95 G CA -0.433 44.170 45.100 -0.827 0.000 0.884 95 G HN 0.647 nan 8.290 nan 0.000 0.650 96 G N -1.423 107.125 108.800 -0.420 0.000 3.976 96 G HA2 0.625 4.586 3.960 0.002 0.000 0.178 96 G HA3 0.625 4.586 3.960 0.002 0.000 0.178 96 G C 1.635 176.554 174.900 0.031 0.000 0.859 96 G CA 1.833 46.877 45.100 -0.093 0.000 0.895 96 G HN 2.814 nan 8.290 nan 0.000 0.390 97 G N 0.546 109.435 108.800 0.147 0.000 4.686 97 G HA2 -0.292 3.669 3.960 0.002 0.000 0.235 97 G HA3 -0.292 3.669 3.960 0.002 0.000 0.235 97 G C 1.313 176.319 174.900 0.176 0.000 1.589 97 G CA 0.977 46.235 45.100 0.262 0.000 1.172 97 G HN 0.497 nan 8.290 nan 0.000 0.660 98 R N 0.710 121.282 120.500 0.119 0.000 2.081 98 R HA 0.093 4.435 4.340 0.002 0.000 0.235 98 R C 2.740 179.119 176.300 0.131 0.000 1.131 98 R CA 1.788 57.953 56.100 0.110 0.000 0.960 98 R CB -0.715 29.647 30.300 0.104 0.000 0.856 98 R HN 0.438 nan 8.270 nan 0.000 0.436 99 V N 0.166 120.153 119.914 0.122 0.000 2.307 99 V HA -0.245 3.877 4.120 0.002 0.000 0.245 99 V C 1.946 178.226 176.094 0.310 0.000 1.045 99 V CA 1.561 63.976 62.300 0.192 0.000 1.024 99 V CB -0.514 31.328 31.823 0.033 0.000 0.651 99 V HN 0.202 nan 8.190 nan 0.000 0.449 100 Y N 0.584 120.986 120.300 0.170 0.000 2.181 100 Y HA -0.218 4.333 4.550 0.002 0.000 0.288 100 Y C 2.554 178.471 175.900 0.030 0.000 1.146 100 Y CA 1.703 59.862 58.100 0.099 0.000 1.164 100 Y CB -0.598 37.863 38.460 0.002 0.000 0.982 100 Y HN 0.335 nan 8.280 nan 0.000 0.515 101 E N 0.035 120.349 120.200 0.191 0.000 2.058 101 E HA -0.246 4.105 4.350 0.002 0.000 0.194 101 E C 1.894 178.550 176.600 0.093 0.000 0.997 101 E CA 1.673 58.121 56.400 0.081 0.000 0.801 101 E CB -0.035 29.706 29.700 0.069 0.000 0.746 101 E HN 0.619 nan 8.360 nan 0.000 0.450 102 Q N -1.278 118.585 119.800 0.105 0.000 2.435 102 Q HA -0.056 4.285 4.340 0.002 0.000 0.207 102 Q C 1.222 177.202 176.000 -0.034 0.000 0.956 102 Q CA 0.501 56.303 55.803 -0.001 0.000 0.917 102 Q CB 0.166 28.846 28.738 -0.097 0.000 0.997 102 Q HN 0.285 nan 8.270 nan 0.000 0.497 103 F N 0.160 120.163 119.950 0.087 0.000 2.678 103 F HA 0.084 4.613 4.527 0.004 0.000 0.291 103 F C 1.713 177.586 175.800 0.122 0.000 1.123 103 F CA -0.328 57.733 58.000 0.101 0.000 1.395 103 F CB 0.126 39.194 39.000 0.113 0.000 1.121 103 F HN -0.007 nan 8.300 nan 0.000 0.592 104 L N 1.864 123.246 121.223 0.265 0.000 2.054 104 L HA -0.224 4.118 4.340 0.002 0.000 0.220 104 L C -0.915 176.108 176.870 0.256 0.000 1.081 104 L CA 2.413 57.392 54.840 0.231 0.000 0.780 104 L CB -1.584 40.546 42.059 0.119 0.000 0.893 104 L HN -0.051 nan 8.230 nan 0.000 0.438 105 P HA -0.119 nan 4.420 nan 0.000 0.228 105 P C 0.932 178.308 177.300 0.126 0.000 1.151 105 P CA 1.413 64.595 63.100 0.135 0.000 0.770 105 P CB 0.041 31.788 31.700 0.078 0.000 0.786 106 K N -1.668 118.828 120.400 0.161 0.000 2.402 106 K HA 0.313 4.635 4.320 0.002 0.000 0.204 106 K C 0.499 177.217 176.600 0.196 0.000 1.056 106 K CA -0.293 56.085 56.287 0.152 0.000 1.069 106 K CB 0.619 33.209 32.500 0.150 0.000 0.888 106 K HN 0.010 nan 8.250 nan 0.000 0.546 107 A N 0.995 123.975 122.820 0.266 0.000 2.371 107 A HA 0.125 4.446 4.320 0.002 0.000 0.257 107 A C 0.631 178.401 177.584 0.311 0.000 1.089 107 A CA -0.085 52.142 52.037 0.317 0.000 0.794 107 A CB 0.489 19.721 19.000 0.386 0.000 1.029 107 A HN 0.138 nan 8.150 nan 0.000 0.488 108 Q N 0.003 119.969 119.800 0.277 0.000 2.280 108 Q HA 0.213 4.555 4.340 0.002 0.000 0.244 108 Q C -0.122 176.082 176.000 0.340 0.000 0.847 108 Q CA 0.568 56.489 55.803 0.197 0.000 0.945 108 Q CB 0.804 29.602 28.738 0.101 0.000 1.115 108 Q HN 0.718 nan 8.270 nan 0.000 0.513 109 K N 0.528 121.155 120.400 0.377 0.000 2.502 109 K HA 0.590 4.911 4.320 0.002 0.000 0.257 109 K C -1.610 175.078 176.600 0.147 0.000 0.938 109 K CA -0.348 56.097 56.287 0.264 0.000 0.819 109 K CB 1.943 34.495 32.500 0.088 0.000 1.333 109 K HN -0.105 nan 8.250 nan 0.000 0.434 110 L N 3.139 124.319 121.223 -0.072 0.000 2.362 110 L HA 0.538 4.879 4.340 0.002 0.000 0.271 110 L C -1.364 175.417 176.870 -0.149 0.000 1.002 110 L CA -1.065 53.675 54.840 -0.167 0.000 0.818 110 L CB 1.446 43.191 42.059 -0.523 0.000 1.298 110 L HN 0.591 nan 8.230 nan 0.000 0.420 111 Y N 3.259 123.554 120.300 -0.008 0.000 2.363 111 Y HA 0.598 5.149 4.550 0.002 0.000 0.325 111 Y C -0.409 175.584 175.900 0.156 0.000 0.984 111 Y CA -0.556 57.652 58.100 0.180 0.000 1.248 111 Y CB 1.369 39.933 38.460 0.174 0.000 1.116 111 Y HN 0.292 nan 8.280 nan 0.000 0.470 112 L N 2.765 124.114 121.223 0.210 0.000 2.362 112 L HA 0.711 5.053 4.340 0.002 0.000 0.271 112 L C -0.231 176.662 176.870 0.039 0.000 1.002 112 L CA -0.770 54.066 54.840 -0.005 0.000 0.818 112 L CB 2.388 44.317 42.059 -0.216 0.000 1.298 112 L HN 0.434 nan 8.230 nan 0.000 0.420 113 T N 0.698 115.228 114.554 -0.040 0.000 2.770 113 T HA 0.259 4.611 4.350 0.002 0.000 0.283 113 T C -0.602 173.959 174.700 -0.231 0.000 0.988 113 T CA -0.318 61.715 62.100 -0.112 0.000 0.957 113 T CB 0.370 69.181 68.868 -0.096 0.000 0.930 113 T HN 0.325 nan 8.240 nan 0.000 0.443 114 H N 4.227 123.140 119.070 -0.260 0.000 2.690 114 H HA 0.421 4.978 4.556 0.002 0.000 0.289 114 H C -0.528 174.653 175.328 -0.245 0.000 1.089 114 H CA -0.433 55.475 56.048 -0.234 0.000 1.299 114 H CB 0.256 29.913 29.762 -0.175 0.000 1.405 114 H HN 0.520 nan 8.280 nan 0.000 0.463 115 I N 3.798 124.158 120.570 -0.351 0.000 2.359 115 I HA -0.024 4.147 4.170 0.002 0.000 0.294 115 I C 0.386 176.436 176.117 -0.111 0.000 0.987 115 I CA -0.505 60.606 61.300 -0.316 0.000 1.225 115 I CB 1.196 38.710 38.000 -0.810 0.000 1.366 115 I HN 0.506 nan 8.210 nan 0.000 0.466 116 D N 6.275 126.693 120.400 0.030 0.000 2.470 116 D HA 0.514 5.155 4.640 0.002 0.000 0.226 116 D C -0.706 175.683 176.300 0.147 0.000 1.196 116 D CA 0.307 54.374 54.000 0.112 0.000 0.979 116 D CB 0.295 41.160 40.800 0.109 0.000 1.059 116 D HN 0.593 nan 8.370 nan 0.000 0.515 117 A N 3.328 126.187 122.820 0.066 0.000 2.512 117 A HA 0.299 4.621 4.320 0.002 0.000 0.294 117 A C -0.565 177.074 177.584 0.090 0.000 1.054 117 A CA -0.829 51.258 52.037 0.083 0.000 0.756 117 A CB 1.157 20.060 19.000 -0.162 0.000 1.293 117 A HN 0.330 nan 8.150 nan 0.000 0.395 118 E N 1.280 121.547 120.200 0.112 0.000 2.194 118 E HA 0.497 4.849 4.350 0.002 0.000 0.284 118 E C -0.579 176.073 176.600 0.086 0.000 1.035 118 E CA -0.160 56.295 56.400 0.092 0.000 0.836 118 E CB 1.424 31.173 29.700 0.082 0.000 1.070 118 E HN 0.562 nan 8.360 nan 0.000 0.401 119 V N 0.374 120.332 119.914 0.073 0.000 3.087 119 V HA 0.325 4.446 4.120 0.002 0.000 0.306 119 V C -0.484 175.630 176.094 0.033 0.000 1.187 119 V CA -1.159 61.172 62.300 0.051 0.000 0.999 119 V CB 2.177 34.029 31.823 0.049 0.000 1.049 119 V HN 0.384 nan 8.190 nan 0.000 0.431 120 E N 0.640 120.850 120.200 0.017 0.000 2.102 120 E HA 0.730 5.081 4.350 0.002 0.000 0.263 120 E C 0.182 176.782 176.600 -0.001 0.000 0.894 120 E CA -0.037 56.374 56.400 0.019 0.000 0.746 120 E CB 1.643 31.355 29.700 0.020 0.000 1.129 120 E HN 1.361 nan 8.360 nan 0.000 0.416 121 G N -0.276 108.524 108.800 0.002 0.000 2.642 121 G HA2 0.541 4.503 3.960 0.002 0.000 0.293 121 G HA3 0.541 4.503 3.960 0.002 0.000 0.293 121 G C 0.421 175.335 174.900 0.022 0.000 1.341 121 G CA 0.006 45.097 45.100 -0.016 0.000 0.916 121 G HN 0.481 nan 8.290 nan 0.000 0.474 122 D N -0.690 119.722 120.400 0.021 0.000 2.120 122 D HA 0.187 4.828 4.640 0.002 0.000 0.202 122 D C 1.320 177.684 176.300 0.106 0.000 0.972 122 D CA 1.607 55.640 54.000 0.054 0.000 0.837 122 D CB -0.457 nan 40.800 nan 0.000 0.989 122 D HN 0.597 nan 8.370 nan 0.000 0.469 123 T N -0.390 114.203 114.554 0.066 0.000 2.928 123 T HA 0.544 4.895 4.350 0.002 0.000 0.284 123 T C -0.461 174.266 174.700 0.045 0.000 1.008 123 T CA -0.539 61.630 62.100 0.116 0.000 1.057 123 T CB 1.572 70.490 68.868 0.084 0.000 1.018 123 T HN 0.404 nan 8.240 nan 0.000 0.493 124 H N 0.024 119.163 119.070 0.115 0.000 2.670 124 H HA 0.421 4.979 4.556 0.003 0.000 0.361 124 H C -1.010 174.435 175.328 0.194 0.000 1.169 124 H CA -0.661 55.473 56.048 0.143 0.000 1.198 124 H CB 1.942 31.770 29.762 0.110 0.000 1.700 124 H HN 0.539 nan 8.280 nan 0.000 0.542 125 F N 3.068 123.112 119.950 0.156 0.000 2.379 125 F HA 0.298 4.827 4.527 0.004 0.000 0.332 125 F C -2.154 173.735 175.800 0.148 0.000 1.096 125 F CA -2.153 55.894 58.000 0.078 0.000 1.105 125 F CB 0.832 39.803 39.000 -0.049 0.000 1.189 125 F HN 0.276 nan 8.300 nan 0.000 0.515 126 P HA 0.108 nan 4.420 nan 0.000 0.268 126 P C -1.085 176.220 177.300 0.009 0.000 1.208 126 P CA 0.223 63.210 63.100 -0.188 0.000 0.777 126 P CB -0.040 31.494 31.700 -0.277 0.000 0.875 127 D N 1.747 122.207 120.400 0.099 0.000 2.343 127 D HA 0.325 4.966 4.640 0.002 0.000 0.255 127 D C -0.087 176.340 176.300 0.212 0.000 1.187 127 D CA -0.379 53.702 54.000 0.136 0.000 0.875 127 D CB -0.457 40.370 40.800 0.045 0.000 1.136 127 D HN 0.337 nan 8.370 nan 0.000 0.469 128 Y N -0.926 119.436 120.300 0.104 0.000 2.403 128 Y HA 0.584 5.135 4.550 0.002 0.000 0.323 128 Y C 0.357 176.394 175.900 0.228 0.000 1.226 128 Y CA -2.313 55.885 58.100 0.162 0.000 1.235 128 Y CB 0.930 39.348 38.460 -0.069 0.000 1.248 128 Y HN 0.498 nan 8.280 nan 0.000 0.489 129 E N 4.006 124.497 120.200 0.485 0.000 2.114 129 E HA 0.364 4.715 4.350 0.002 0.000 0.266 129 E C -2.255 174.558 176.600 0.356 0.000 0.896 129 E CA -2.276 54.289 56.400 0.275 0.000 0.750 129 E CB 1.682 31.487 29.700 0.176 0.000 1.121 129 E HN 0.337 nan 8.360 nan 0.000 0.413 130 P HA -0.269 nan 4.420 nan 0.000 0.226 130 P C 0.315 177.726 177.300 0.186 0.000 1.154 130 P CA 1.485 64.712 63.100 0.212 0.000 0.918 130 P CB 0.185 31.938 31.700 0.089 0.000 0.790 131 D N -1.595 118.877 120.400 0.120 0.000 2.390 131 D HA -0.065 4.576 4.640 0.002 0.000 0.235 131 D C 0.930 177.254 176.300 0.041 0.000 1.040 131 D CA 0.711 54.752 54.000 0.069 0.000 0.923 131 D CB -0.410 40.416 40.800 0.044 0.000 0.886 131 D HN 0.167 nan 8.370 nan 0.000 0.532 132 D N -1.839 118.602 120.400 0.069 0.000 2.470 132 D HA 0.102 4.744 4.640 0.002 0.000 0.238 132 D C -0.137 175.930 176.300 -0.389 0.000 1.054 132 D CA 0.161 54.066 54.000 -0.159 0.000 0.896 132 D CB 0.316 41.027 40.800 -0.148 0.000 1.118 132 D HN 0.140 nan 8.370 nan 0.000 0.497 133 W N 1.237 122.608 121.300 0.119 0.000 2.706 133 W HA 0.520 5.181 4.660 0.003 0.000 0.346 133 W C 0.056 176.632 176.519 0.094 0.000 1.071 133 W CA -0.839 56.575 57.345 0.115 0.000 1.206 133 W CB 1.274 30.834 29.460 0.166 0.000 1.413 133 W HN -0.387 nan 8.180 nan 0.000 0.542 134 E N 1.005 121.399 120.200 0.323 0.000 2.210 134 E HA 0.308 4.659 4.350 0.002 0.000 0.266 134 E C -0.922 175.808 176.600 0.217 0.000 0.883 134 E CA -0.530 55.992 56.400 0.203 0.000 0.761 134 E CB 1.842 31.613 29.700 0.118 0.000 1.156 134 E HN 0.270 nan 8.360 nan 0.000 0.412 135 S N 3.346 119.153 115.700 0.177 0.000 2.422 135 S HA 0.135 4.607 4.470 0.002 0.000 0.283 135 S C 0.723 175.401 174.600 0.130 0.000 1.163 135 S CA -0.466 57.821 58.200 0.144 0.000 1.054 135 S CB 0.404 63.672 63.200 0.113 0.000 0.967 135 S HN 0.455 nan 8.310 nan 0.000 0.499 136 V N 3.420 123.425 119.914 0.150 0.000 3.661 136 V HA 0.566 4.688 4.120 0.002 0.000 0.271 136 V C -0.064 176.178 176.094 0.247 0.000 1.315 136 V CA -0.153 62.242 62.300 0.157 0.000 1.072 136 V CB -0.785 31.116 31.823 0.130 0.000 0.830 136 V HN 0.707 nan 8.190 nan 0.000 0.443 137 F N -0.053 119.925 119.950 0.046 0.000 2.619 137 F HA 0.793 5.321 4.527 0.002 0.000 0.308 137 F C -0.815 174.997 175.800 0.021 0.000 1.097 137 F CA -0.397 57.634 58.000 0.051 0.000 0.953 137 F CB 2.172 41.221 39.000 0.081 0.000 1.287 137 F HN -0.140 nan 8.300 nan 0.000 0.446 138 S N 3.401 118.623 115.700 -0.797 0.000 2.566 138 S HA 0.399 4.870 4.470 0.002 0.000 0.273 138 S C -1.824 172.202 174.600 -0.957 0.000 1.157 138 S CA -0.657 57.109 58.200 -0.724 0.000 0.938 138 S CB 1.722 64.704 63.200 -0.364 0.000 1.087 138 S HN 0.716 nan 8.310 nan 0.000 0.474 139 E N 2.848 122.524 120.200 -0.874 0.000 2.274 139 E HA 0.421 4.772 4.350 0.002 0.000 0.269 139 E C -1.621 174.586 176.600 -0.655 0.000 0.891 139 E CA -0.501 55.553 56.400 -0.576 0.000 0.784 139 E CB 0.778 30.329 29.700 -0.249 0.000 1.225 139 E HN 0.423 nan 8.360 nan 0.000 0.412 140 F N 3.497 123.145 119.950 -0.504 0.000 2.404 140 F HA 0.398 4.926 4.527 0.002 0.000 0.345 140 F C 0.666 175.958 175.800 -0.847 0.000 1.110 140 F CA -0.190 57.481 58.000 -0.548 0.000 1.130 140 F CB 0.858 39.634 39.000 -0.373 0.000 1.129 140 F HN 0.320 nan 8.300 nan 0.000 0.500 141 H N 0.970 119.724 119.070 -0.526 0.000 2.851 141 H HA 0.242 4.799 4.556 0.002 0.000 0.372 141 H C -1.030 173.973 175.328 -0.542 0.000 1.158 141 H CA -0.860 54.798 56.048 -0.651 0.000 1.159 141 H CB 2.344 31.339 29.762 -1.279 0.000 1.757 141 H HN 0.456 nan 8.280 nan 0.000 0.546 142 D N 0.501 120.792 120.400 -0.181 0.000 2.329 142 D HA 0.355 4.996 4.640 0.002 0.000 0.246 142 D C 0.176 176.476 176.300 -0.001 0.000 1.111 142 D CA -0.298 53.653 54.000 -0.082 0.000 0.941 142 D CB 1.383 42.158 40.800 -0.041 0.000 1.169 142 D HN 0.640 nan 8.370 nan 0.000 0.441 143 A N 1.412 124.249 122.820 0.027 0.000 2.386 143 A HA 0.449 4.770 4.320 0.002 0.000 0.246 143 A C 0.130 177.753 177.584 0.065 0.000 1.089 143 A CA 0.018 52.098 52.037 0.072 0.000 0.790 143 A CB 0.320 19.330 19.000 0.017 0.000 1.042 143 A HN 0.703 nan 8.150 nan 0.000 0.497 144 D N -2.252 118.194 120.400 0.076 0.000 2.946 144 D HA 0.453 5.095 4.640 0.002 0.000 0.337 144 D C 0.647 176.977 176.300 0.050 0.000 1.332 144 D CA 0.152 54.190 54.000 0.062 0.000 0.935 144 D CB 0.423 41.272 40.800 0.081 0.000 1.440 144 D HN 0.625 nan 8.370 nan 0.000 0.540 145 A N -0.380 122.468 122.820 0.047 0.000 1.892 145 A HA -0.230 4.091 4.320 0.002 0.000 0.218 145 A C 1.983 179.592 177.584 0.043 0.000 1.188 145 A CA 2.369 54.428 52.037 0.038 0.000 0.631 145 A CB -0.828 18.193 19.000 0.036 0.000 0.822 145 A HN 0.557 nan 8.150 nan 0.000 0.447 146 Q N -1.193 118.640 119.800 0.055 0.000 2.349 146 Q HA 0.108 4.450 4.340 0.002 0.000 0.209 146 Q C -0.231 175.807 176.000 0.064 0.000 0.920 146 Q CA 0.078 55.914 55.803 0.055 0.000 0.901 146 Q CB 0.276 29.046 28.738 0.053 0.000 1.021 146 Q HN 0.520 nan 8.270 nan 0.000 0.519 147 N N 0.776 119.526 118.700 0.085 0.000 2.444 147 N HA 0.045 4.786 4.740 0.002 0.000 0.262 147 N C 0.312 175.897 175.510 0.125 0.000 0.974 147 N CA 0.058 53.169 53.050 0.102 0.000 0.933 147 N CB 1.780 40.352 38.487 0.142 0.000 1.137 147 N HN 0.116 nan 8.380 nan 0.000 0.498 148 S N 1.446 117.232 115.700 0.143 0.000 2.465 148 S HA -0.104 4.368 4.470 0.002 0.000 0.241 148 S C 0.244 174.751 174.600 -0.156 0.000 1.000 148 S CA 0.984 59.225 58.200 0.067 0.000 0.964 148 S CB -0.146 63.173 63.200 0.198 0.000 0.763 148 S HN 0.609 nan 8.310 nan 0.000 0.512 149 H N 0.345 119.476 119.070 0.102 0.000 2.980 149 H HA 0.600 5.158 4.556 0.003 0.000 0.367 149 H C -0.435 174.979 175.328 0.143 0.000 1.206 149 H CA -0.324 55.781 56.048 0.095 0.000 1.126 149 H CB 1.704 31.504 29.762 0.064 0.000 1.838 149 H HN 0.239 nan 8.280 nan 0.000 0.552 150 S N 0.871 116.678 115.700 0.178 0.000 2.617 150 S HA 0.528 5.000 4.470 0.002 0.000 0.269 150 S C -0.783 173.865 174.600 0.080 0.000 1.292 150 S CA -0.581 57.648 58.200 0.048 0.000 1.010 150 S CB 0.433 63.626 63.200 -0.012 0.000 0.944 150 S HN 0.648 nan 8.310 nan 0.000 0.536 151 Y N -2.344 117.889 120.300 -0.112 0.000 2.655 151 Y HA 0.790 5.341 4.550 0.002 0.000 0.336 151 Y C -0.850 174.822 175.900 -0.380 0.000 1.154 151 Y CA -1.652 56.284 58.100 -0.273 0.000 1.055 151 Y CB 0.763 38.984 38.460 -0.399 0.000 1.295 151 Y HN 0.908 nan 8.280 nan 0.000 0.465 152 C N 2.233 121.268 119.300 -0.442 0.000 2.686 152 C HA 0.761 5.223 4.460 0.002 0.000 0.318 152 C C -1.588 173.000 174.990 -0.670 0.000 1.160 152 C CA -0.803 57.781 59.018 -0.723 0.000 1.396 152 C CB -0.054 27.232 27.740 -0.756 0.000 1.924 152 C HN 0.646 nan 8.230 nan 0.000 0.471 153 F N 3.830 123.509 119.950 -0.452 0.000 2.411 153 F HA 0.607 5.135 4.527 0.002 0.000 0.350 153 F C 0.484 176.063 175.800 -0.368 0.000 1.114 153 F CA -0.053 57.602 58.000 -0.575 0.000 1.135 153 F CB 0.921 39.438 39.000 -0.805 0.000 1.120 153 F HN 0.605 nan 8.300 nan 0.000 0.495 154 E N 3.634 123.861 120.200 0.045 0.000 2.340 154 E HA 0.612 4.963 4.350 0.002 0.000 0.273 154 E C -1.538 175.220 176.600 0.263 0.000 0.891 154 E CA -0.636 55.821 56.400 0.096 0.000 0.757 154 E CB 2.116 31.788 29.700 -0.046 0.000 1.231 154 E HN 0.538 nan 8.360 nan 0.000 0.439 155 I N 4.167 124.913 120.570 0.293 0.000 2.433 155 I HA 0.352 4.523 4.170 0.002 0.000 0.292 155 I C -0.978 175.177 176.117 0.063 0.000 1.001 155 I CA -0.874 60.477 61.300 0.085 0.000 1.119 155 I CB 1.300 39.291 38.000 -0.016 0.000 1.289 155 I HN 0.317 nan 8.210 nan 0.000 0.438 156 L N 6.159 127.389 121.223 0.012 0.000 2.362 156 L HA 0.505 4.846 4.340 0.002 0.000 0.275 156 L C -0.356 176.689 176.870 0.291 0.000 0.998 156 L CA -0.387 54.548 54.840 0.158 0.000 0.820 156 L CB 1.731 43.850 42.059 0.100 0.000 1.270 156 L HN 0.496 nan 8.230 nan 0.000 0.415 157 E N 1.693 122.092 120.200 0.332 0.000 2.171 157 E HA 0.401 4.753 4.350 0.002 0.000 0.271 157 E C -0.858 175.838 176.600 0.159 0.000 0.916 157 E CA -1.227 55.329 56.400 0.261 0.000 0.774 157 E CB 2.300 32.067 29.700 0.111 0.000 1.128 157 E HN 0.270 nan 8.360 nan 0.000 0.403 158 R N 3.094 123.489 120.500 -0.175 0.000 2.404 158 R HA 0.014 4.355 4.340 0.002 0.000 0.315 158 R C 0.146 176.250 176.300 -0.327 0.000 1.032 158 R CA 0.237 55.895 56.100 -0.737 0.000 0.992 158 R CB 0.097 29.919 30.300 -0.798 0.000 0.959 158 R HN 0.530 nan 8.270 nan 0.000 0.428 159 R N 0.000 120.325 120.500 -0.291 0.000 2.786 159 R HA 0.000 4.341 4.340 0.002 0.000 0.208 159 R CA 0.000 56.016 56.100 -0.141 0.000 0.921 159 R CB 0.000 30.261 30.300 -0.066 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535