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 1jss_1_A DATA FIRST_RESID 24 DATA SEQUENCE ASISTKLQNT LIQYHSIEED EWRVAKKAKD VTVWRKPSEE FNGYLYKAQG DATA SEQUENCE VMDDVVNNVI DHIRPGPWRL DWDRLMTSLD VLEHFEENCC VMRYTTAGQL DATA SEQUENCE LNIISPREFV DFSYTVGYEE GLLSCGVSVE WSETRPEFVR GYNHPCGWFC DATA SEQUENCE VPLKDSPSQS LLTGYIQTDL RGMIPQSAVD TAMASTLANF YSDLRKGLR 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.417 177.584 -0.278 0.000 1.274 24 A CA 0.000 51.853 52.037 -0.306 0.000 0.836 24 A CB 0.000 18.831 19.000 -0.282 0.000 0.831 25 S N -0.150 115.424 115.700 -0.209 0.000 2.607 25 S HA 0.110 4.581 4.470 0.000 0.000 0.224 25 S C 1.444 175.924 174.600 -0.201 0.000 0.969 25 S CA 1.057 59.156 58.200 -0.170 0.000 0.927 25 S CB -0.707 62.428 63.200 -0.108 0.000 0.772 25 S HN 0.537 nan 8.310 nan 0.000 0.533 26 I N 2.934 123.332 120.570 -0.287 0.000 2.335 26 I HA -0.206 3.964 4.170 0.000 0.000 0.251 26 I C 2.852 178.803 176.117 -0.276 0.000 1.129 26 I CA 1.370 62.486 61.300 -0.306 0.000 1.402 26 I CB -0.586 37.124 38.000 -0.483 0.000 1.069 26 I HN 0.522 nan 8.210 nan 0.000 0.424 27 S N -0.388 115.101 115.700 -0.352 0.000 2.402 27 S HA -0.153 4.317 4.470 0.000 0.000 0.229 27 S C 1.949 176.425 174.600 -0.207 0.000 1.021 27 S CA 1.610 59.598 58.200 -0.354 0.000 0.974 27 S CB -0.794 61.844 63.200 -0.937 0.000 0.800 27 S HN 0.360 nan 8.310 nan 0.000 0.484 28 T N 2.357 116.821 114.554 -0.149 0.000 2.821 28 T HA 0.031 4.381 4.350 0.000 0.000 0.267 28 T C 1.746 176.453 174.700 0.013 0.000 1.046 28 T CA 1.367 63.459 62.100 -0.013 0.000 1.139 28 T CB -0.209 68.647 68.868 -0.021 0.000 0.871 28 T HN 0.542 nan 8.240 nan 0.000 0.454 29 K N 0.852 121.235 120.400 -0.028 0.000 2.062 29 K HA 0.135 4.455 4.320 0.000 0.000 0.205 29 K C 2.269 178.867 176.600 -0.004 0.000 1.051 29 K CA 0.699 56.974 56.287 -0.020 0.000 0.941 29 K CB -0.311 32.165 32.500 -0.040 0.000 0.719 29 K HN 0.225 nan 8.250 nan 0.000 0.440 30 L N 1.567 122.801 121.223 0.019 0.000 2.046 30 L HA -0.265 4.075 4.340 0.000 0.000 0.208 30 L C 2.849 179.756 176.870 0.061 0.000 1.077 30 L CA 1.457 56.333 54.840 0.060 0.000 0.747 30 L CB -0.232 41.921 42.059 0.157 0.000 0.896 30 L HN 0.336 nan 8.230 nan 0.000 0.432 31 Q N -0.198 119.679 119.800 0.130 0.000 2.050 31 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 31 Q C 1.830 177.871 176.000 0.069 0.000 0.980 31 Q CA 1.997 57.880 55.803 0.134 0.000 0.840 31 Q CB -0.030 28.858 28.738 0.251 0.000 0.898 31 Q HN 0.525 nan 8.270 nan 0.000 0.424 32 N N -0.307 118.424 118.700 0.051 0.000 2.244 32 N HA -0.103 4.637 4.740 0.000 0.000 0.183 32 N C 1.721 177.196 175.510 -0.059 0.000 1.016 32 N CA 1.720 54.784 53.050 0.025 0.000 0.866 32 N CB -0.368 38.132 38.487 0.021 0.000 0.980 32 N HN 0.289 nan 8.380 nan 0.000 0.430 33 T N 1.703 116.179 114.554 -0.130 0.000 2.708 33 T HA -0.035 4.315 4.350 0.000 0.000 0.266 33 T C 2.158 176.514 174.700 -0.574 0.000 1.037 33 T CA 0.711 62.607 62.100 -0.339 0.000 1.146 33 T CB -0.197 68.473 68.868 -0.329 0.000 0.865 33 T HN 0.086 nan 8.240 nan 0.000 0.435 34 L N 0.204 121.228 121.223 -0.332 0.000 2.141 34 L HA 0.072 4.412 4.340 0.000 0.000 0.209 34 L C 2.242 179.151 176.870 0.065 0.000 1.094 34 L CA 0.991 55.722 54.840 -0.180 0.000 0.763 34 L CB -0.413 41.635 42.059 -0.018 0.000 0.908 34 L HN 0.281 nan 8.230 nan 0.000 0.437 35 I N -0.989 119.651 120.570 0.116 0.000 2.394 35 I HA -0.288 3.882 4.170 0.000 0.000 0.251 35 I C 2.581 178.738 176.117 0.066 0.000 1.136 35 I CA 1.015 62.425 61.300 0.183 0.000 1.425 35 I CB -0.204 37.935 38.000 0.230 0.000 1.079 35 I HN 0.380 nan 8.210 nan 0.000 0.425 36 Q N 0.541 120.327 119.800 -0.023 0.000 2.050 36 Q HA -0.237 4.104 4.340 0.000 0.000 0.202 36 Q C 2.295 178.320 176.000 0.042 0.000 0.980 36 Q CA 1.877 57.667 55.803 -0.023 0.000 0.840 36 Q CB -0.129 28.555 28.738 -0.089 0.000 0.898 36 Q HN 0.387 nan 8.270 nan 0.000 0.424 37 Y N -0.338 119.894 120.300 -0.112 0.000 2.207 37 Y HA -0.196 4.355 4.550 0.000 0.000 0.287 37 Y C 2.264 178.008 175.900 -0.260 0.000 1.156 37 Y CA 1.514 59.471 58.100 -0.240 0.000 1.182 37 Y CB -1.076 37.062 38.460 -0.536 0.000 0.979 37 Y HN 0.396 nan 8.280 nan 0.000 0.521 38 H N -0.064 118.843 119.070 -0.271 0.000 2.545 38 H HA -0.045 4.511 4.556 0.000 0.000 0.282 38 H C 2.082 177.384 175.328 -0.044 0.000 1.020 38 H CA 0.960 56.887 56.048 -0.202 0.000 1.243 38 H CB 0.075 29.475 29.762 -0.603 0.000 1.377 38 H HN 0.285 nan 8.280 nan 0.000 0.581 39 S N -0.936 114.774 115.700 0.017 0.000 2.503 39 S HA 0.097 4.567 4.470 0.000 0.000 0.215 39 S C 0.892 175.505 174.600 0.021 0.000 1.003 39 S CA -0.394 57.800 58.200 -0.009 0.000 0.910 39 S CB -0.091 63.117 63.200 0.013 0.000 0.790 39 S HN 0.229 nan 8.310 nan 0.000 0.514 40 I N 3.446 124.066 120.570 0.083 0.000 2.742 40 I HA 0.061 4.231 4.170 0.000 0.000 0.287 40 I C 0.235 176.428 176.117 0.127 0.000 1.186 40 I CA 0.259 61.590 61.300 0.051 0.000 1.417 40 I CB 0.279 38.282 38.000 0.005 0.000 1.377 40 I HN 0.271 nan 8.210 nan 0.000 0.556 41 E N 6.596 126.803 120.200 0.013 0.000 2.283 41 E HA 0.114 4.464 4.350 0.000 0.000 0.271 41 E C 0.995 177.623 176.600 0.048 0.000 1.031 41 E CA -0.390 56.029 56.400 0.032 0.000 0.868 41 E CB 0.847 30.535 29.700 -0.019 0.000 1.094 41 E HN 0.489 nan 8.360 nan 0.000 0.401 42 E N 1.692 121.940 120.200 0.080 0.000 2.276 42 E HA -0.315 4.035 4.350 0.000 0.000 0.226 42 E C 1.021 177.627 176.600 0.010 0.000 1.090 42 E CA 1.847 58.283 56.400 0.060 0.000 0.930 42 E CB -0.039 29.620 29.700 -0.068 0.000 0.791 42 E HN 0.506 nan 8.360 nan 0.000 0.467 43 D N 0.561 120.939 120.400 -0.036 0.000 2.200 43 D HA -0.225 4.415 4.640 0.000 0.000 0.192 43 D C 1.658 177.894 176.300 -0.106 0.000 1.008 43 D CA 1.558 55.524 54.000 -0.057 0.000 0.872 43 D CB -0.303 40.459 40.800 -0.064 0.000 0.923 43 D HN 0.461 nan 8.370 nan 0.000 0.447 44 E N -0.777 119.286 120.200 -0.228 0.000 2.435 44 E HA -0.045 4.305 4.350 0.000 0.000 0.195 44 E C 0.175 176.529 176.600 -0.410 0.000 1.029 44 E CA -0.085 56.097 56.400 -0.362 0.000 0.865 44 E CB 0.111 29.499 29.700 -0.520 0.000 0.833 44 E HN 0.346 nan 8.360 nan 0.000 0.510 45 W N 1.475 122.685 121.300 -0.151 0.000 2.315 45 W HA 0.277 4.938 4.660 0.001 0.000 0.316 45 W C 0.258 176.766 176.519 -0.018 0.000 1.211 45 W CA -0.785 56.469 57.345 -0.152 0.000 1.201 45 W CB 0.712 29.911 29.460 -0.435 0.000 1.184 45 W HN -0.309 nan 8.180 nan 0.000 0.544 46 R N 1.991 122.685 120.500 0.324 0.000 2.387 46 R HA 0.427 4.767 4.340 0.000 0.000 0.314 46 R C -0.698 175.807 176.300 0.342 0.000 0.958 46 R CA -0.990 55.254 56.100 0.239 0.000 0.846 46 R CB 1.285 31.623 30.300 0.064 0.000 1.147 46 R HN 0.229 nan 8.270 nan 0.000 0.447 47 V N 2.544 122.649 119.914 0.318 0.000 2.694 47 V HA -0.039 4.081 4.120 0.000 0.000 0.306 47 V C 1.002 177.092 176.094 -0.007 0.000 1.054 47 V CA 1.092 63.441 62.300 0.081 0.000 1.161 47 V CB 1.064 32.881 31.823 -0.010 0.000 0.916 47 V HN 1.079 nan 8.190 nan 0.000 0.490 48 A N 4.459 127.230 122.820 -0.081 0.000 2.138 48 A HA 0.421 4.741 4.320 0.000 0.000 0.203 48 A C 0.680 178.235 177.584 -0.048 0.000 1.286 48 A CA 0.268 52.290 52.037 -0.025 0.000 0.929 48 A CB 0.414 19.456 19.000 0.070 0.000 0.975 48 A HN 0.711 nan 8.150 nan 0.000 0.480 49 K N 0.245 120.562 120.400 -0.139 0.000 2.600 49 K HA 0.261 4.581 4.320 0.000 0.000 0.262 49 K C -2.058 174.407 176.600 -0.226 0.000 0.935 49 K CA -0.444 55.762 56.287 -0.135 0.000 0.866 49 K CB 1.012 33.461 32.500 -0.085 0.000 1.354 49 K HN 0.126 nan 8.250 nan 0.000 0.419 50 K N 2.372 122.665 120.400 -0.178 0.000 2.394 50 K HA 0.578 4.898 4.320 0.000 0.000 0.260 50 K C -0.826 175.688 176.600 -0.144 0.000 0.967 50 K CA -0.695 55.473 56.287 -0.198 0.000 0.855 50 K CB 1.895 34.301 32.500 -0.157 0.000 1.101 50 K HN 0.602 nan 8.250 nan 0.000 0.433 51 A N 2.212 124.936 122.820 -0.161 0.000 2.309 51 A HA 0.370 4.690 4.320 0.000 0.000 0.317 51 A C 0.849 178.373 177.584 -0.100 0.000 1.134 51 A CA -0.619 51.351 52.037 -0.113 0.000 0.866 51 A CB 0.573 19.507 19.000 -0.110 0.000 1.329 51 A HN 0.565 nan 8.150 nan 0.000 0.477 52 K N 0.359 120.718 120.400 -0.068 0.000 2.044 52 K HA -0.191 4.129 4.320 0.000 0.000 0.224 52 K C 0.241 176.804 176.600 -0.061 0.000 1.056 52 K CA 2.270 58.526 56.287 -0.053 0.000 0.962 52 K CB -0.101 32.379 32.500 -0.035 0.000 0.730 52 K HN 0.759 nan 8.250 nan 0.000 0.453 53 D N -0.200 120.158 120.400 -0.069 0.000 2.992 53 D HA 0.186 4.826 4.640 0.000 0.000 0.372 53 D C -1.429 174.797 176.300 -0.123 0.000 1.374 53 D CA -0.025 53.933 54.000 -0.069 0.000 0.769 53 D CB 0.429 41.212 40.800 -0.028 0.000 1.215 53 D HN -0.190 nan 8.370 nan 0.000 0.473 54 V N 0.432 120.219 119.914 -0.211 0.000 2.851 54 V HA 0.438 4.558 4.120 0.000 0.000 0.307 54 V C -0.154 175.699 176.094 -0.401 0.000 1.129 54 V CA -0.615 61.449 62.300 -0.394 0.000 0.932 54 V CB 2.210 33.706 31.823 -0.545 0.000 1.024 54 V HN 0.058 nan 8.190 nan 0.000 0.426 55 T N 3.245 117.488 114.554 -0.519 0.000 2.841 55 T HA 0.718 5.068 4.350 0.000 0.000 0.283 55 T C -0.679 173.491 174.700 -0.882 0.000 1.000 55 T CA -0.554 61.093 62.100 -0.756 0.000 0.977 55 T CB 1.932 70.166 68.868 -1.057 0.000 0.979 55 T HN 0.400 nan 8.240 nan 0.000 0.446 56 V N 3.406 122.870 119.914 -0.750 0.000 2.540 56 V HA 0.576 4.696 4.120 0.000 0.000 0.302 56 V C -0.757 175.096 176.094 -0.401 0.000 1.035 56 V CA -0.880 61.170 62.300 -0.418 0.000 0.873 56 V CB 1.561 33.297 31.823 -0.144 0.000 0.992 56 V HN 0.785 nan 8.190 nan 0.000 0.428 57 W N 3.836 125.086 121.300 -0.083 0.000 2.929 57 W HA 0.785 5.445 4.660 0.000 0.000 0.345 57 W C -0.117 176.375 176.519 -0.045 0.000 1.151 57 W CA -0.815 56.500 57.345 -0.050 0.000 1.111 57 W CB 2.538 31.953 29.460 -0.074 0.000 1.449 57 W HN 0.627 nan 8.180 nan 0.000 0.572 58 R N 1.113 121.749 120.500 0.227 0.000 2.734 58 R HA 0.766 5.106 4.340 0.000 0.000 0.271 58 R C -1.638 174.661 176.300 -0.002 0.000 1.021 58 R CA -1.038 54.979 56.100 -0.138 0.000 0.893 58 R CB 2.439 32.163 30.300 -0.960 0.000 1.244 58 R HN 0.500 nan 8.270 nan 0.000 0.464 59 K N -0.242 120.112 120.400 -0.077 0.000 2.568 59 K HA 0.494 4.814 4.320 0.000 0.000 0.273 59 K C -3.150 173.490 176.600 0.066 0.000 0.951 59 K CA -2.069 54.155 56.287 -0.106 0.000 0.854 59 K CB 2.128 34.390 32.500 -0.397 0.000 1.424 59 K HN 0.278 nan 8.250 nan 0.000 0.427 60 P HA -0.060 nan 4.420 nan 0.000 0.264 60 P C -0.664 176.594 177.300 -0.071 0.000 1.183 60 P CA -0.041 63.084 63.100 0.040 0.000 0.763 60 P CB 0.917 32.594 31.700 -0.038 0.000 0.807 61 S N 2.260 117.881 115.700 -0.132 0.000 2.565 61 S HA 0.098 4.568 4.470 0.000 0.000 0.274 61 S C 0.621 175.152 174.600 -0.114 0.000 1.309 61 S CA -0.391 57.745 58.200 -0.107 0.000 1.043 61 S CB 0.114 63.260 63.200 -0.089 0.000 0.939 61 S HN 0.357 nan 8.310 nan 0.000 0.504 62 E N 2.297 122.469 120.200 -0.047 0.000 2.394 62 E HA 0.116 4.466 4.350 0.000 0.000 0.191 62 E C 0.384 176.987 176.600 0.005 0.000 1.044 62 E CA -0.085 56.299 56.400 -0.027 0.000 0.939 62 E CB 0.342 30.040 29.700 -0.003 0.000 1.089 62 E HN 0.586 nan 8.360 nan 0.000 0.456 63 E N -0.362 119.841 120.200 0.006 0.000 2.391 63 E HA 0.132 4.482 4.350 0.000 0.000 0.206 63 E C 0.389 176.958 176.600 -0.052 0.000 0.851 63 E CA 0.341 56.722 56.400 -0.032 0.000 1.059 63 E CB 0.722 30.376 29.700 -0.078 0.000 1.065 63 E HN 0.212 nan 8.360 nan 0.000 0.512 64 F N -1.100 118.691 119.950 -0.264 0.000 2.877 64 F HA 0.441 4.968 4.527 0.000 0.000 0.319 64 F C -0.807 174.939 175.800 -0.090 0.000 1.174 64 F CA -1.438 56.463 58.000 -0.165 0.000 0.903 64 F CB 0.773 39.691 39.000 -0.138 0.000 1.357 64 F HN -0.329 nan 8.300 nan 0.000 0.472 65 N N 0.920 119.422 118.700 -0.331 0.000 2.971 65 N HA 0.523 5.263 4.740 0.000 0.000 0.294 65 N C -0.369 174.655 175.510 -0.810 0.000 1.210 65 N CA 0.862 53.645 53.050 -0.445 0.000 1.157 65 N CB 0.010 38.406 38.487 -0.152 0.000 1.450 65 N HN 1.118 nan 8.380 nan 0.000 0.527 66 G N 0.231 108.197 108.800 -1.390 0.000 2.570 66 G HA2 0.312 4.272 3.960 0.000 0.000 0.310 66 G HA3 0.312 4.272 3.960 0.000 0.000 0.310 66 G C -1.763 172.633 174.900 -0.841 0.000 1.266 66 G CA -0.670 43.719 45.100 -1.184 0.000 0.825 66 G HN 0.222 nan 8.290 nan 0.000 0.483 67 Y N -1.149 119.062 120.300 -0.149 0.000 2.567 67 Y HA 0.706 5.256 4.550 0.000 0.000 0.333 67 Y C -0.154 175.817 175.900 0.118 0.000 1.106 67 Y CA -1.042 57.006 58.100 -0.088 0.000 1.157 67 Y CB 2.332 40.646 38.460 -0.243 0.000 1.277 67 Y HN 0.473 nan 8.280 nan 0.000 0.490 68 L N 1.698 123.052 121.223 0.218 0.000 2.313 68 L HA 0.510 4.850 4.340 0.000 0.000 0.283 68 L C -1.851 175.149 176.870 0.217 0.000 1.013 68 L CA -0.891 54.097 54.840 0.246 0.000 0.816 68 L CB 0.285 42.393 42.059 0.082 0.000 1.236 68 L HN 0.448 nan 8.230 nan 0.000 0.419 69 Y N 3.773 124.234 120.300 0.268 0.000 2.387 69 Y HA 0.570 5.120 4.550 0.000 0.000 0.330 69 Y C 0.032 175.948 175.900 0.026 0.000 1.133 69 Y CA -0.293 57.913 58.100 0.177 0.000 1.152 69 Y CB 1.641 40.157 38.460 0.095 0.000 1.215 69 Y HN 0.535 nan 8.280 nan 0.000 0.466 70 K N 1.862 122.252 120.400 -0.016 0.000 2.324 70 K HA 0.891 5.211 4.320 0.000 0.000 0.253 70 K C -1.699 174.857 176.600 -0.074 0.000 0.932 70 K CA -0.687 55.370 56.287 -0.384 0.000 0.799 70 K CB 1.333 33.160 32.500 -1.123 0.000 1.154 70 K HN 0.766 nan 8.250 nan 0.000 0.425 71 A N 3.305 126.046 122.820 -0.132 0.000 2.449 71 A HA 0.531 4.851 4.320 0.000 0.000 0.302 71 A C -1.665 175.962 177.584 0.071 0.000 1.048 71 A CA -0.619 51.406 52.037 -0.020 0.000 0.708 71 A CB 1.953 21.016 19.000 0.105 0.000 1.274 71 A HN 0.714 nan 8.150 nan 0.000 0.410 72 Q N 0.775 120.566 119.800 -0.015 0.000 2.352 72 Q HA 0.591 4.931 4.340 0.000 0.000 0.270 72 Q C -0.786 175.193 176.000 -0.035 0.000 1.006 72 Q CA -0.277 55.599 55.803 0.122 0.000 0.880 72 Q CB 2.262 31.145 28.738 0.241 0.000 1.392 72 Q HN 1.687 nan 8.270 nan 0.000 0.401 73 G N 0.836 109.744 108.800 0.181 0.000 2.601 73 G HA2 0.438 4.398 3.960 0.000 0.000 0.291 73 G HA3 0.438 4.398 3.960 0.000 0.000 0.291 73 G C -1.955 173.081 174.900 0.227 0.000 1.456 73 G CA -0.358 44.823 45.100 0.136 0.000 0.804 73 G HN 0.525 nan 8.290 nan 0.000 0.499 74 V N 1.960 121.950 119.914 0.127 0.000 2.607 74 V HA 0.754 4.874 4.120 0.000 0.000 0.289 74 V C -0.224 175.909 176.094 0.065 0.000 1.053 74 V CA -0.663 61.691 62.300 0.089 0.000 0.996 74 V CB 1.290 33.141 31.823 0.047 0.000 0.995 74 V HN 0.657 nan 8.190 nan 0.000 0.476 75 M N 4.524 124.136 119.600 0.019 0.000 2.383 75 M HA 0.465 4.945 4.480 0.000 0.000 0.325 75 M C -0.681 175.579 176.300 -0.066 0.000 1.092 75 M CA -0.555 54.715 55.300 -0.050 0.000 0.961 75 M CB 1.417 33.953 32.600 -0.106 0.000 1.672 75 M HN 0.500 nan 8.290 nan 0.000 0.438 76 D N 2.803 123.150 120.400 -0.089 0.000 2.713 76 D HA 0.293 4.934 4.640 0.000 0.000 0.229 76 D C -0.440 175.793 176.300 -0.111 0.000 1.136 76 D CA 0.639 54.589 54.000 -0.084 0.000 1.010 76 D CB 0.281 41.033 40.800 -0.081 0.000 1.084 76 D HN 0.435 nan 8.370 nan 0.000 0.495 77 D N -0.763 119.573 120.400 -0.106 0.000 2.764 77 D HA 0.072 4.712 4.640 0.000 0.000 0.293 77 D C -1.058 175.187 176.300 -0.091 0.000 1.287 77 D CA -0.546 53.381 54.000 -0.121 0.000 0.768 77 D CB 2.213 42.899 40.800 -0.190 0.000 1.288 77 D HN -0.046 nan 8.370 nan 0.000 0.426 78 V N 1.241 121.105 119.914 -0.084 0.000 3.083 78 V HA 0.185 4.305 4.120 0.000 0.000 0.306 78 V C 1.673 177.734 176.094 -0.054 0.000 1.077 78 V CA -0.080 62.188 62.300 -0.053 0.000 1.073 78 V CB 1.653 33.452 31.823 -0.041 0.000 1.081 78 V HN 0.506 nan 8.190 nan 0.000 0.474 79 V N 4.066 123.966 119.914 -0.023 0.000 2.220 79 V HA -0.288 3.832 4.120 0.000 0.000 0.250 79 V C 2.223 178.304 176.094 -0.023 0.000 1.056 79 V CA 2.835 65.129 62.300 -0.011 0.000 1.016 79 V CB -1.061 30.775 31.823 0.021 0.000 0.639 79 V HN 0.997 nan 8.190 nan 0.000 0.446 80 N N 0.219 118.911 118.700 -0.014 0.000 2.060 80 N HA -0.283 4.457 4.740 0.000 0.000 0.195 80 N C 1.865 177.369 175.510 -0.010 0.000 1.028 80 N CA 2.058 55.103 53.050 -0.008 0.000 0.861 80 N CB -0.511 37.974 38.487 -0.003 0.000 1.029 80 N HN 0.668 nan 8.380 nan 0.000 0.428 81 N N 0.839 119.517 118.700 -0.037 0.000 2.188 81 N HA -0.099 4.641 4.740 0.000 0.000 0.184 81 N C 1.779 177.219 175.510 -0.117 0.000 1.018 81 N CA 0.652 53.672 53.050 -0.051 0.000 0.858 81 N CB 0.230 38.641 38.487 -0.125 0.000 0.989 81 N HN -0.037 nan 8.380 nan 0.000 0.426 82 V N 1.734 121.548 119.914 -0.167 0.000 2.307 82 V HA -0.189 3.931 4.120 0.000 0.000 0.245 82 V C 2.313 178.323 176.094 -0.141 0.000 1.045 82 V CA 1.079 63.240 62.300 -0.232 0.000 1.024 82 V CB -0.342 31.363 31.823 -0.197 0.000 0.651 82 V HN 0.377 nan 8.190 nan 0.000 0.449 83 I N 0.236 120.766 120.570 -0.067 0.000 2.439 83 I HA -0.144 4.026 4.170 0.000 0.000 0.251 83 I C 2.076 178.198 176.117 0.008 0.000 1.139 83 I CA 1.413 62.694 61.300 -0.033 0.000 1.438 83 I CB -1.135 36.856 38.000 -0.015 0.000 1.085 83 I HN 0.340 nan 8.210 nan 0.000 0.427 84 D N -0.418 120.008 120.400 0.043 0.000 2.269 84 D HA -0.128 4.512 4.640 0.000 0.000 0.208 84 D C 2.116 178.464 176.300 0.080 0.000 0.963 84 D CA 0.988 55.024 54.000 0.060 0.000 0.864 84 D CB -0.142 40.699 40.800 0.069 0.000 0.936 84 D HN 0.451 nan 8.370 nan 0.000 0.505 85 H N -0.639 118.405 119.070 -0.043 0.000 2.525 85 H HA 0.165 4.721 4.556 0.000 0.000 0.275 85 H C 1.962 177.386 175.328 0.161 0.000 0.984 85 H CA 0.280 56.340 56.048 0.019 0.000 1.264 85 H CB 0.872 30.493 29.762 -0.236 0.000 1.432 85 H HN 0.160 nan 8.280 nan 0.000 0.549 86 I N 0.633 121.290 120.570 0.144 0.000 2.584 86 I HA -0.083 4.088 4.170 0.000 0.000 0.255 86 I C 0.829 176.988 176.117 0.071 0.000 1.145 86 I CA 0.508 61.881 61.300 0.122 0.000 1.462 86 I CB 0.159 38.106 38.000 -0.088 0.000 1.102 86 I HN 0.037 nan 8.210 nan 0.000 0.433 87 R N 1.715 122.234 120.500 0.031 0.000 2.649 87 R HA 0.224 4.565 4.340 0.000 0.000 0.270 87 R C -2.188 174.095 176.300 -0.028 0.000 1.105 87 R CA -1.605 54.486 56.100 -0.015 0.000 1.193 87 R CB -0.478 29.809 30.300 -0.022 0.000 1.120 87 R HN -0.056 nan 8.270 nan 0.000 0.561 88 P HA 0.115 nan 4.420 nan 0.000 0.269 88 P C -0.182 177.082 177.300 -0.059 0.000 1.215 88 P CA 0.193 63.242 63.100 -0.084 0.000 0.780 88 P CB 0.976 32.609 31.700 -0.113 0.000 0.898 89 G N 1.396 110.159 108.800 -0.063 0.000 2.345 89 G HA2 0.157 4.117 3.960 0.000 0.000 0.285 89 G HA3 0.157 4.117 3.960 0.000 0.000 0.285 89 G C -2.520 172.345 174.900 -0.058 0.000 1.297 89 G CA -0.485 44.586 45.100 -0.048 0.000 0.875 89 G HN 0.194 nan 8.290 nan 0.000 0.506 90 P HA -0.128 nan 4.420 nan 0.000 0.209 90 P C 0.509 177.663 177.300 -0.243 0.000 1.080 90 P CA 2.313 65.335 63.100 -0.129 0.000 0.971 90 P CB -0.019 31.736 31.700 0.091 0.000 0.768 91 W N -1.665 119.588 121.300 -0.078 0.000 2.987 91 W HA 0.398 5.057 4.660 -0.001 0.000 0.441 91 W C 1.763 178.258 176.519 -0.039 0.000 0.853 91 W CA -0.515 56.812 57.345 -0.031 0.000 2.222 91 W CB -0.736 28.748 29.460 0.040 0.000 1.139 91 W HN -0.122 nan 8.180 nan 0.000 0.819 92 R N 0.999 121.508 120.500 0.015 0.000 2.115 92 R HA 0.008 4.348 4.340 0.000 0.000 0.230 92 R C 1.307 177.297 176.300 -0.517 0.000 1.111 92 R CA 1.529 57.528 56.100 -0.167 0.000 0.976 92 R CB -0.384 29.838 30.300 -0.131 0.000 0.870 92 R HN 0.353 nan 8.270 nan 0.000 0.445 93 L N -0.715 120.306 121.223 -0.336 0.000 2.513 93 L HA 0.146 4.486 4.340 0.000 0.000 0.222 93 L C 1.411 178.111 176.870 -0.284 0.000 1.096 93 L CA 0.435 55.076 54.840 -0.332 0.000 0.857 93 L CB -0.128 41.812 42.059 -0.198 0.000 1.026 93 L HN 0.115 nan 8.230 nan 0.000 0.469 94 D N 0.517 120.812 120.400 -0.175 0.000 2.117 94 D HA -0.210 4.430 4.640 0.000 0.000 0.197 94 D C 1.949 178.292 176.300 0.071 0.000 0.987 94 D CA 1.663 55.684 54.000 0.037 0.000 0.829 94 D CB 0.068 41.073 40.800 0.343 0.000 0.961 94 D HN 0.455 nan 8.370 nan 0.000 0.460 95 W N -0.379 120.941 121.300 0.034 0.000 2.872 95 W HA 0.243 4.902 4.660 -0.001 0.000 0.266 95 W C 0.030 176.507 176.519 -0.069 0.000 1.276 95 W CA -0.451 56.880 57.345 -0.024 0.000 1.471 95 W CB -0.605 28.819 29.460 -0.060 0.000 1.071 95 W HN -0.177 nan 8.180 nan 0.000 0.619 96 D N 3.273 123.277 120.400 -0.661 0.000 2.338 96 D HA 0.013 4.653 4.640 0.000 0.000 0.255 96 D C 1.815 177.986 176.300 -0.214 0.000 1.237 96 D CA 0.004 53.672 54.000 -0.554 0.000 0.883 96 D CB 1.121 41.322 40.800 -0.998 0.000 1.087 96 D HN 0.200 nan 8.370 nan 0.000 0.485 97 R N 3.321 123.789 120.500 -0.053 0.000 2.189 97 R HA -0.116 4.224 4.340 0.000 0.000 0.223 97 R C 1.389 177.689 176.300 -0.001 0.000 1.092 97 R CA 0.649 56.744 56.100 -0.008 0.000 0.989 97 R CB -0.171 30.150 30.300 0.035 0.000 0.876 97 R HN 0.387 nan 8.270 nan 0.000 0.457 98 L N 0.484 121.709 121.223 0.003 0.000 2.298 98 L HA 0.283 4.623 4.340 0.000 0.000 0.209 98 L C 0.986 177.875 176.870 0.030 0.000 1.084 98 L CA 0.734 55.597 54.840 0.040 0.000 0.816 98 L CB 0.090 42.198 42.059 0.082 0.000 0.967 98 L HN 0.208 nan 8.230 nan 0.000 0.460 99 M N -0.425 119.151 119.600 -0.039 0.000 2.188 99 M HA 0.089 4.570 4.480 0.000 0.000 0.354 99 M C 0.820 177.092 176.300 -0.046 0.000 1.342 99 M CA 0.466 55.743 55.300 -0.038 0.000 1.117 99 M CB 0.958 33.465 32.600 -0.154 0.000 1.670 99 M HN 0.335 nan 8.290 nan 0.000 0.466 100 T N -0.746 113.806 114.554 -0.003 0.000 2.985 100 T HA 0.284 4.635 4.350 0.000 0.000 0.254 100 T C 0.172 174.858 174.700 -0.025 0.000 1.021 100 T CA 0.233 62.331 62.100 -0.004 0.000 0.957 100 T CB -0.050 68.848 68.868 0.051 0.000 1.047 100 T HN 0.708 nan 8.240 nan 0.000 0.511 101 S N 0.313 115.988 115.700 -0.042 0.000 2.565 101 S HA 0.664 5.134 4.470 0.000 0.000 0.274 101 S C -2.229 172.345 174.600 -0.044 0.000 1.144 101 S CA -1.025 57.141 58.200 -0.057 0.000 0.849 101 S CB 1.887 65.046 63.200 -0.068 0.000 1.103 101 S HN 0.472 nan 8.310 nan 0.000 0.455 102 L N 1.804 122.992 121.223 -0.058 0.000 2.562 102 L HA 0.744 5.084 4.340 0.000 0.000 0.266 102 L C -2.137 174.692 176.870 -0.068 0.000 0.949 102 L CA -0.083 54.731 54.840 -0.044 0.000 0.879 102 L CB 1.946 43.955 42.059 -0.083 0.000 1.278 102 L HN 0.893 nan 8.230 nan 0.000 0.404 103 D N 4.114 124.470 120.400 -0.074 0.000 2.646 103 D HA 0.480 5.120 4.640 0.000 0.000 0.245 103 D C -0.856 175.369 176.300 -0.125 0.000 1.099 103 D CA -0.239 53.704 54.000 -0.095 0.000 0.849 103 D CB 3.041 43.782 40.800 -0.098 0.000 1.448 103 D HN 0.261 nan 8.370 nan 0.000 0.489 104 V N 2.709 122.546 119.914 -0.128 0.000 2.407 104 V HA 0.203 4.323 4.120 0.000 0.000 0.278 104 V C 1.234 177.235 176.094 -0.155 0.000 1.037 104 V CA -0.233 61.966 62.300 -0.167 0.000 0.900 104 V CB 1.424 33.138 31.823 -0.182 0.000 0.983 104 V HN 0.474 nan 8.190 nan 0.000 0.459 105 L N 2.894 123.994 121.223 -0.206 0.000 2.500 105 L HA 0.459 4.799 4.340 0.000 0.000 0.219 105 L C 0.796 177.609 176.870 -0.094 0.000 1.057 105 L CA 0.500 55.232 54.840 -0.179 0.000 0.854 105 L CB 0.471 42.254 42.059 -0.459 0.000 1.078 105 L HN 0.588 nan 8.230 nan 0.000 0.480 106 E N -0.619 119.480 120.200 -0.169 0.000 2.321 106 E HA 0.247 4.597 4.350 0.000 0.000 0.281 106 E C -1.489 174.868 176.600 -0.405 0.000 0.910 106 E CA -0.415 55.842 56.400 -0.238 0.000 0.770 106 E CB 2.060 31.637 29.700 -0.206 0.000 1.225 106 E HN 0.099 nan 8.360 nan 0.000 0.417 107 H N 4.165 122.947 119.070 -0.480 0.000 2.646 107 H HA 0.281 4.837 4.556 -0.000 0.000 0.328 107 H C -0.220 174.864 175.328 -0.407 0.000 0.998 107 H CA -0.596 55.226 56.048 -0.376 0.000 1.225 107 H CB 0.661 30.328 29.762 -0.160 0.000 1.457 107 H HN 0.425 nan 8.280 nan 0.000 0.505 108 F N 1.847 121.964 119.950 0.278 0.000 2.152 108 F HA 0.169 4.696 4.527 0.001 0.000 0.274 108 F C 0.976 176.822 175.800 0.077 0.000 1.136 108 F CA -0.005 58.090 58.000 0.158 0.000 1.117 108 F CB -0.005 39.107 39.000 0.187 0.000 1.060 108 F HN 0.394 nan 8.300 nan 0.000 0.509 109 E N 0.028 120.444 120.200 0.359 0.000 2.239 109 E HA 0.091 4.441 4.350 0.000 0.000 0.261 109 E C 0.738 177.430 176.600 0.153 0.000 1.016 109 E CA -0.418 56.088 56.400 0.176 0.000 0.882 109 E CB 1.595 31.414 29.700 0.199 0.000 1.190 109 E HN 0.220 nan 8.360 nan 0.000 0.415 110 E N 0.905 121.145 120.200 0.066 0.000 2.130 110 E HA -0.245 4.105 4.350 0.000 0.000 0.196 110 E C 0.594 177.356 176.600 0.271 0.000 0.998 110 E CA 1.416 57.894 56.400 0.130 0.000 0.806 110 E CB 0.023 29.762 29.700 0.065 0.000 0.738 110 E HN 0.404 nan 8.360 nan 0.000 0.459 111 N N -1.304 117.517 118.700 0.202 0.000 2.270 111 N HA 0.085 4.825 4.740 0.000 0.000 0.198 111 N C -1.033 174.607 175.510 0.217 0.000 1.117 111 N CA -0.519 52.626 53.050 0.159 0.000 0.845 111 N CB 0.622 39.164 38.487 0.091 0.000 0.980 111 N HN 0.001 nan 8.380 nan 0.000 0.486 112 C N 1.336 120.813 119.300 0.295 0.000 2.316 112 C HA 0.516 4.976 4.460 0.000 0.000 0.324 112 C C 0.278 175.460 174.990 0.320 0.000 1.226 112 C CA -1.115 58.075 59.018 0.287 0.000 1.450 112 C CB -0.850 27.175 27.740 0.475 0.000 2.123 112 C HN 0.355 nan 8.230 nan 0.000 0.454 113 C N 2.174 121.474 119.300 -0.001 0.000 2.822 113 C HA 0.866 5.326 4.460 0.000 0.000 0.341 113 C C -0.217 174.767 174.990 -0.010 0.000 1.301 113 C CA -0.592 58.363 59.018 -0.105 0.000 1.706 113 C CB 1.469 29.050 27.740 -0.266 0.000 2.178 113 C HN 0.589 nan 8.230 nan 0.000 0.481 114 V N 2.488 122.367 119.914 -0.058 0.000 2.498 114 V HA 0.408 4.529 4.120 0.000 0.000 0.283 114 V C -0.215 175.777 176.094 -0.171 0.000 1.015 114 V CA -0.010 62.288 62.300 -0.004 0.000 0.867 114 V CB 0.951 32.823 31.823 0.082 0.000 1.025 114 V HN 0.923 nan 8.190 nan 0.000 0.441 115 M N 3.605 123.120 119.600 -0.142 0.000 2.705 115 M HA 0.808 5.288 4.480 0.000 0.000 0.311 115 M C -0.651 175.561 176.300 -0.148 0.000 1.214 115 M CA -0.805 54.410 55.300 -0.142 0.000 0.920 115 M CB 2.498 35.061 32.600 -0.060 0.000 1.687 115 M HN 0.437 nan 8.290 nan 0.000 0.481 116 R N 1.718 122.139 120.500 -0.133 0.000 2.538 116 R HA 0.604 4.945 4.340 0.000 0.000 0.292 116 R C -2.296 173.983 176.300 -0.036 0.000 1.008 116 R CA -0.467 55.524 56.100 -0.181 0.000 0.896 116 R CB 1.868 31.982 30.300 -0.309 0.000 1.187 116 R HN 0.917 nan 8.270 nan 0.000 0.440 117 Y N -0.632 119.594 120.300 -0.123 0.000 2.588 117 Y HA 0.665 5.215 4.550 0.000 0.000 0.343 117 Y C -0.954 174.874 175.900 -0.120 0.000 1.065 117 Y CA -1.045 56.981 58.100 -0.123 0.000 1.038 117 Y CB 1.716 40.121 38.460 -0.091 0.000 1.297 117 Y HN 0.519 nan 8.280 nan 0.000 0.467 118 T N -1.123 113.381 114.554 -0.083 0.000 2.932 118 T HA 0.664 5.015 4.350 0.000 0.000 0.289 118 T C -0.805 173.924 174.700 0.049 0.000 1.039 118 T CA -0.851 61.099 62.100 -0.251 0.000 1.024 118 T CB 1.874 70.306 68.868 -0.726 0.000 1.090 118 T HN 0.860 nan 8.240 nan 0.000 0.496 119 T N 0.427 115.044 114.554 0.105 0.000 2.861 119 T HA 0.678 5.028 4.350 0.000 0.000 0.287 119 T C 0.257 175.059 174.700 0.171 0.000 1.003 119 T CA -0.313 61.898 62.100 0.186 0.000 0.977 119 T CB 0.894 69.944 68.868 0.303 0.000 0.996 119 T HN 1.076 nan 8.240 nan 0.000 0.448 120 A N 2.813 125.716 122.820 0.139 0.000 2.325 120 A HA 0.657 4.977 4.320 0.000 0.000 0.260 120 A C 0.983 178.640 177.584 0.123 0.000 1.133 120 A CA 0.089 52.203 52.037 0.129 0.000 0.801 120 A CB -0.544 18.510 19.000 0.090 0.000 1.092 120 A HN 1.043 nan 8.150 nan 0.000 0.504 121 G N -1.277 107.582 108.800 0.098 0.000 2.503 121 G HA2 0.497 4.457 3.960 0.000 0.000 0.257 121 G HA3 0.497 4.457 3.960 0.000 0.000 0.257 121 G C -0.377 174.569 174.900 0.076 0.000 1.214 121 G CA -0.295 44.854 45.100 0.082 0.000 0.839 121 G HN 0.757 nan 8.290 nan 0.000 0.559 122 Q N -0.373 119.471 119.800 0.074 0.000 2.451 122 Q HA 0.492 4.832 4.340 0.000 0.000 0.281 122 Q C -0.214 175.822 176.000 0.059 0.000 1.099 122 Q CA -1.039 54.806 55.803 0.069 0.000 0.806 122 Q CB 2.587 31.373 28.738 0.080 0.000 1.419 122 Q HN 0.490 nan 8.270 nan 0.000 0.427 123 L N 2.307 123.562 121.223 0.054 0.000 3.632 123 L HA -0.278 4.062 4.340 0.000 0.000 0.510 123 L C -0.436 176.459 176.870 0.041 0.000 1.299 123 L CA 0.003 54.872 54.840 0.047 0.000 0.829 123 L CB -1.733 40.358 42.059 0.052 0.000 1.559 123 L HN 0.874 nan 8.230 nan 0.000 0.857 124 L N -0.997 120.248 121.223 0.037 0.000 3.742 124 L HA -0.351 3.989 4.340 0.000 0.000 0.431 124 L C 1.176 178.065 176.870 0.031 0.000 1.220 124 L CA 1.092 55.951 54.840 0.031 0.000 0.863 124 L CB -1.817 40.258 42.059 0.028 0.000 1.751 124 L HN 0.872 nan 8.230 nan 0.000 0.922 125 N N -2.585 116.137 118.700 0.036 0.000 2.878 125 N HA -0.250 4.490 4.740 0.000 0.000 0.247 125 N C 0.958 176.490 175.510 0.036 0.000 1.021 125 N CA 0.924 53.995 53.050 0.034 0.000 0.873 125 N CB -0.946 37.556 38.487 0.025 0.000 1.128 125 N HN 0.578 nan 8.380 nan 0.000 0.571 126 I N 0.346 120.940 120.570 0.040 0.000 2.700 126 I HA -0.095 4.076 4.170 0.000 0.000 0.261 126 I C 0.336 176.483 176.117 0.050 0.000 1.219 126 I CA 1.167 62.492 61.300 0.043 0.000 1.463 126 I CB -0.031 37.997 38.000 0.046 0.000 1.092 126 I HN 0.205 nan 8.210 nan 0.000 0.452 127 I N -0.436 120.168 120.570 0.056 0.000 2.468 127 I HA 0.183 4.353 4.170 0.000 0.000 0.285 127 I C -0.000 176.155 176.117 0.064 0.000 1.039 127 I CA -0.273 61.067 61.300 0.066 0.000 1.074 127 I CB 1.758 39.808 38.000 0.083 0.000 1.228 127 I HN -0.150 nan 8.210 nan 0.000 0.436 128 S N 6.292 122.025 115.700 0.055 0.000 2.645 128 S HA 0.373 4.844 4.470 0.000 0.000 0.266 128 S C -2.345 172.304 174.600 0.082 0.000 1.258 128 S CA -0.950 57.280 58.200 0.050 0.000 0.990 128 S CB 0.617 63.831 63.200 0.023 0.000 0.967 128 S HN 0.361 nan 8.310 nan 0.000 0.556 129 P HA 0.207 nan 4.420 nan 0.000 0.264 129 P C -0.493 176.951 177.300 0.241 0.000 1.183 129 P CA 0.240 63.469 63.100 0.216 0.000 0.763 129 P CB 0.463 32.323 31.700 0.267 0.000 0.807 130 R N 1.900 122.509 120.500 0.181 0.000 2.828 130 R HA 0.562 4.902 4.340 0.000 0.000 0.264 130 R C -0.192 175.988 176.300 -0.200 0.000 1.022 130 R CA -0.724 55.351 56.100 -0.042 0.000 1.021 130 R CB 1.183 31.388 30.300 -0.159 0.000 1.163 130 R HN 0.441 nan 8.270 nan 0.000 0.494 131 E N 1.366 121.282 120.200 -0.473 0.000 2.293 131 E HA 0.449 4.799 4.350 0.000 0.000 0.270 131 E C -1.467 174.654 176.600 -0.799 0.000 0.879 131 E CA -0.502 55.578 56.400 -0.533 0.000 0.756 131 E CB 1.048 30.556 29.700 -0.320 0.000 1.208 131 E HN 0.331 nan 8.360 nan 0.000 0.428 132 F N 2.012 121.609 119.950 -0.589 0.000 2.578 132 F HA 0.443 4.970 4.527 0.000 0.000 0.311 132 F C -0.751 174.722 175.800 -0.546 0.000 1.094 132 F CA -0.847 56.779 58.000 -0.624 0.000 0.923 132 F CB 2.320 40.718 39.000 -1.004 0.000 1.230 132 F HN 0.175 nan 8.300 nan 0.000 0.450 133 V N 3.004 122.816 119.914 -0.169 0.000 2.357 133 V HA 0.394 4.514 4.120 0.000 0.000 0.281 133 V C -1.162 174.881 176.094 -0.085 0.000 1.015 133 V CA -0.659 61.526 62.300 -0.192 0.000 0.827 133 V CB 1.082 32.782 31.823 -0.206 0.000 1.018 133 V HN 0.606 nan 8.190 nan 0.000 0.432 134 D N 2.820 123.202 120.400 -0.031 0.000 2.340 134 D HA 0.466 5.107 4.640 0.000 0.000 0.240 134 D C -0.547 175.814 176.300 0.102 0.000 1.001 134 D CA -0.386 53.639 54.000 0.040 0.000 0.888 134 D CB 2.562 43.411 40.800 0.083 0.000 1.310 134 D HN 0.330 nan 8.370 nan 0.000 0.474 135 F N 0.933 120.896 119.950 0.022 0.000 2.384 135 F HA 0.428 4.956 4.527 0.001 0.000 0.338 135 F C -0.026 175.821 175.800 0.078 0.000 1.103 135 F CA -0.327 57.717 58.000 0.073 0.000 1.157 135 F CB 1.252 40.285 39.000 0.055 0.000 1.167 135 F HN 0.076 nan 8.300 nan 0.000 0.529 136 S N 5.385 120.650 115.700 -0.725 0.000 2.521 136 S HA 0.581 5.051 4.470 0.000 0.000 0.295 136 S C -2.110 172.131 174.600 -0.598 0.000 1.098 136 S CA -0.390 57.528 58.200 -0.470 0.000 0.999 136 S CB 0.782 63.842 63.200 -0.234 0.000 1.034 136 S HN 0.671 nan 8.310 nan 0.000 0.483 137 Y N 2.711 122.759 120.300 -0.419 0.000 2.361 137 Y HA 0.533 5.084 4.550 0.000 0.000 0.328 137 Y C -0.949 174.889 175.900 -0.104 0.000 1.044 137 Y CA -0.484 57.471 58.100 -0.242 0.000 1.085 137 Y CB 1.817 40.231 38.460 -0.077 0.000 1.194 137 Y HN 0.602 nan 8.280 nan 0.000 0.438 138 T N 6.260 120.573 114.554 -0.402 0.000 2.792 138 T HA 0.672 5.022 4.350 0.000 0.000 0.280 138 T C -1.396 172.974 174.700 -0.550 0.000 0.990 138 T CA -0.545 61.319 62.100 -0.394 0.000 0.960 138 T CB 1.223 69.988 68.868 -0.172 0.000 0.939 138 T HN 0.541 nan 8.240 nan 0.000 0.439 139 V N 2.224 121.850 119.914 -0.480 0.000 3.147 139 V HA 0.867 4.987 4.120 0.000 0.000 0.306 139 V C 0.101 176.124 176.094 -0.118 0.000 1.209 139 V CA -0.568 61.532 62.300 -0.333 0.000 1.023 139 V CB 2.165 33.725 31.823 -0.439 0.000 1.059 139 V HN 0.989 nan 8.190 nan 0.000 0.435 140 G N 2.318 111.101 108.800 -0.029 0.000 2.491 140 G HA2 0.391 4.351 3.960 0.000 0.000 0.242 140 G HA3 0.391 4.351 3.960 0.000 0.000 0.242 140 G C -1.445 173.537 174.900 0.136 0.000 1.266 140 G CA 0.254 45.380 45.100 0.043 0.000 0.844 140 G HN 1.068 nan 8.290 nan 0.000 0.571 141 Y N 2.027 122.352 120.300 0.042 0.000 2.331 141 Y HA 0.340 4.890 4.550 0.000 0.000 0.326 141 Y C 0.490 176.466 175.900 0.127 0.000 1.020 141 Y CA -0.607 57.563 58.100 0.117 0.000 1.136 141 Y CB 0.760 39.341 38.460 0.203 0.000 1.157 141 Y HN 0.860 nan 8.280 nan 0.000 0.444 142 E N 2.030 121.950 120.200 -0.467 0.000 3.509 142 E HA -0.340 4.010 4.350 0.000 0.000 0.270 142 E C 0.297 176.837 176.600 -0.101 0.000 1.485 142 E CA 1.515 57.717 56.400 -0.329 0.000 2.150 142 E CB -0.312 29.146 29.700 -0.403 0.000 2.030 142 E HN 0.950 nan 8.360 nan 0.000 0.478 143 E N 1.380 121.551 120.200 -0.049 0.000 2.533 143 E HA 0.049 4.399 4.350 0.000 0.000 0.201 143 E C 0.933 177.562 176.600 0.049 0.000 1.097 143 E CA 0.568 56.972 56.400 0.008 0.000 0.887 143 E CB -0.101 29.606 29.700 0.011 0.000 0.855 143 E HN 0.375 nan 8.360 nan 0.000 0.540 144 G N 0.028 108.885 108.800 0.095 0.000 3.264 144 G HA2 0.679 4.639 3.960 0.000 0.000 0.168 144 G HA3 0.679 4.639 3.960 0.000 0.000 0.168 144 G C -0.822 174.166 174.900 0.147 0.000 1.145 144 G CA -0.651 44.530 45.100 0.135 0.000 0.855 144 G HN 0.016 nan 8.290 nan 0.000 0.629 145 L N -0.494 120.827 121.223 0.163 0.000 2.376 145 L HA 0.622 4.962 4.340 0.000 0.000 0.258 145 L C -1.583 175.299 176.870 0.019 0.000 1.013 145 L CA -0.890 54.002 54.840 0.087 0.000 0.822 145 L CB 2.543 44.615 42.059 0.022 0.000 1.388 145 L HN 0.437 nan 8.230 nan 0.000 0.413 146 L N 0.991 122.138 121.223 -0.126 0.000 2.376 146 L HA 0.628 4.968 4.340 0.000 0.000 0.275 146 L C -0.739 175.955 176.870 -0.295 0.000 0.987 146 L CA 0.109 54.705 54.840 -0.405 0.000 0.828 146 L CB 1.908 43.604 42.059 -0.604 0.000 1.249 146 L HN 0.493 nan 8.230 nan 0.000 0.409 147 S N 5.179 120.749 115.700 -0.217 0.000 2.622 147 S HA 0.610 5.080 4.470 0.000 0.000 0.283 147 S C -0.214 174.337 174.600 -0.081 0.000 1.197 147 S CA -0.553 57.581 58.200 -0.110 0.000 1.146 147 S CB -0.381 62.823 63.200 0.007 0.000 1.007 147 S HN 0.919 nan 8.310 nan 0.000 0.478 148 C N 2.199 121.439 119.300 -0.101 0.000 2.423 148 C HA 1.103 5.563 4.460 0.000 0.000 0.378 148 C C 0.750 175.754 174.990 0.024 0.000 1.244 148 C CA -0.334 58.660 59.018 -0.041 0.000 1.978 148 C CB 0.438 28.163 27.740 -0.024 0.000 2.252 148 C HN 0.915 nan 8.230 nan 0.000 0.526 149 G N -1.253 107.583 108.800 0.060 0.000 2.523 149 G HA2 0.635 4.595 3.960 0.000 0.000 0.291 149 G HA3 0.635 4.595 3.960 0.000 0.000 0.291 149 G C -1.893 173.075 174.900 0.112 0.000 1.450 149 G CA 0.150 45.308 45.100 0.096 0.000 0.790 149 G HN 1.954 nan 8.290 nan 0.000 0.496 150 V N -0.528 119.464 119.914 0.129 0.000 3.077 150 V HA 0.729 4.849 4.120 0.000 0.000 0.299 150 V C -0.023 176.040 176.094 -0.052 0.000 1.276 150 V CA -0.491 61.831 62.300 0.037 0.000 0.993 150 V CB 1.982 33.863 31.823 0.097 0.000 1.076 150 V HN 1.126 nan 8.190 nan 0.000 0.434 151 S N 2.879 118.369 115.700 -0.351 0.000 2.579 151 S HA 0.623 5.093 4.470 0.000 0.000 0.275 151 S C -0.253 174.240 174.600 -0.179 0.000 1.345 151 S CA 0.214 58.160 58.200 -0.424 0.000 1.031 151 S CB 1.217 63.800 63.200 -1.029 0.000 0.892 151 S HN 1.404 nan 8.310 nan 0.000 0.529 152 V N 0.124 120.045 119.914 0.012 0.000 3.102 152 V HA 0.709 4.830 4.120 0.000 0.000 0.312 152 V C -0.473 175.759 176.094 0.231 0.000 1.135 152 V CA -1.280 61.112 62.300 0.154 0.000 1.022 152 V CB 1.665 33.605 31.823 0.195 0.000 1.056 152 V HN 0.686 nan 8.190 nan 0.000 0.436 153 E N 2.128 122.475 120.200 0.244 0.000 2.384 153 E HA 0.238 4.588 4.350 0.000 0.000 0.266 153 E C -1.138 175.669 176.600 0.345 0.000 1.012 153 E CA -0.033 56.509 56.400 0.237 0.000 0.901 153 E CB 0.638 30.427 29.700 0.149 0.000 0.967 153 E HN 0.789 nan 8.360 nan 0.000 0.435 154 W N 4.714 126.044 121.300 0.051 0.000 3.326 154 W HA 0.172 4.832 4.660 0.000 0.000 0.333 154 W C -0.181 176.352 176.519 0.025 0.000 1.108 154 W CA -0.525 56.842 57.345 0.037 0.000 1.245 154 W CB 1.858 31.335 29.460 0.028 0.000 1.331 154 W HN 0.577 nan 8.180 nan 0.000 0.464 155 S N 2.267 117.783 115.700 -0.308 0.000 2.345 155 S HA -0.195 4.275 4.470 0.000 0.000 0.220 155 S C 0.566 175.111 174.600 -0.092 0.000 1.031 155 S CA 0.958 59.047 58.200 -0.185 0.000 0.996 155 S CB -0.255 62.800 63.200 -0.242 0.000 0.882 155 S HN 0.564 nan 8.310 nan 0.000 0.445 156 E N 2.715 122.827 120.200 -0.146 0.000 2.606 156 E HA 0.005 4.355 4.350 0.000 0.000 0.248 156 E C -0.347 176.349 176.600 0.160 0.000 1.005 156 E CA 0.087 56.520 56.400 0.055 0.000 0.946 156 E CB 0.198 29.999 29.700 0.168 0.000 0.928 156 E HN 0.384 nan 8.360 nan 0.000 0.494 157 T N 2.590 117.203 114.554 0.097 0.000 2.912 157 T HA 0.626 4.976 4.350 0.000 0.000 0.288 157 T C -0.200 174.557 174.700 0.096 0.000 1.030 157 T CA -1.108 61.051 62.100 0.099 0.000 1.020 157 T CB 1.500 70.405 68.868 0.062 0.000 1.056 157 T HN 0.421 nan 8.240 nan 0.000 0.480 158 R N 2.064 122.634 120.500 0.118 0.000 2.513 158 R HA 0.386 4.726 4.340 0.000 0.000 0.301 158 R C -1.886 174.451 176.300 0.061 0.000 0.968 158 R CA -2.207 53.964 56.100 0.117 0.000 0.872 158 R CB 2.032 32.471 30.300 0.232 0.000 1.177 158 R HN 0.473 nan 8.270 nan 0.000 0.444 159 P HA -0.218 nan 4.420 nan 0.000 0.219 159 P C 0.702 177.920 177.300 -0.136 0.000 1.146 159 P CA 1.231 64.301 63.100 -0.049 0.000 0.808 159 P CB 0.429 32.102 31.700 -0.046 0.000 0.779 160 E N -0.926 119.116 120.200 -0.262 0.000 2.268 160 E HA -0.061 4.290 4.350 0.000 0.000 0.195 160 E C -0.249 175.876 176.600 -0.790 0.000 0.995 160 E CA 0.360 56.410 56.400 -0.583 0.000 0.836 160 E CB -0.032 29.146 29.700 -0.870 0.000 0.763 160 E HN 0.246 nan 8.360 nan 0.000 0.491 161 F N -0.151 119.778 119.950 -0.034 0.000 2.529 161 F HA 0.286 4.813 4.527 0.000 0.000 0.320 161 F C -0.183 175.569 175.800 -0.079 0.000 1.118 161 F CA -1.200 56.764 58.000 -0.061 0.000 0.915 161 F CB 1.698 40.651 39.000 -0.078 0.000 1.161 161 F HN -0.329 nan 8.300 nan 0.000 0.445 162 V N 4.270 124.232 119.914 0.081 0.000 2.498 162 V HA 0.420 4.541 4.120 0.000 0.000 0.279 162 V C 0.053 176.094 176.094 -0.088 0.000 1.048 162 V CA -0.561 61.737 62.300 -0.004 0.000 0.967 162 V CB 1.154 32.967 31.823 -0.017 0.000 0.988 162 V HN 0.843 nan 8.190 nan 0.000 0.473 163 R N 5.370 125.810 120.500 -0.100 0.000 2.296 163 R HA 0.492 4.832 4.340 0.000 0.000 0.323 163 R C 0.418 176.547 176.300 -0.285 0.000 1.067 163 R CA 0.386 56.363 56.100 -0.205 0.000 0.946 163 R CB 0.348 30.595 30.300 -0.088 0.000 0.991 163 R HN 0.985 nan 8.270 nan 0.000 0.448 164 G N 2.456 110.854 108.800 -0.669 0.000 2.580 164 G HA2 0.166 4.126 3.960 0.000 0.000 0.278 164 G HA3 0.166 4.126 3.960 0.000 0.000 0.278 164 G C -1.706 173.085 174.900 -0.182 0.000 1.212 164 G CA -0.376 44.382 45.100 -0.570 0.000 0.939 164 G HN 0.651 nan 8.290 nan 0.000 0.513 165 Y N 0.487 120.762 120.300 -0.043 0.000 2.354 165 Y HA 0.378 4.928 4.550 0.001 0.000 0.330 165 Y C -0.509 175.330 175.900 -0.101 0.000 1.011 165 Y CA -1.127 56.926 58.100 -0.079 0.000 1.099 165 Y CB 1.596 39.919 38.460 -0.230 0.000 1.179 165 Y HN 0.392 nan 8.280 nan 0.000 0.442 166 N N 5.277 123.729 118.700 -0.414 0.000 2.422 166 N HA 0.170 4.910 4.740 0.000 0.000 0.266 166 N C -0.584 174.679 175.510 -0.411 0.000 1.007 166 N CA -0.291 52.587 53.050 -0.287 0.000 0.941 166 N CB 0.657 39.039 38.487 -0.176 0.000 1.115 166 N HN 0.730 nan 8.380 nan 0.000 0.492 167 H N 1.289 120.374 119.070 0.025 0.000 2.534 167 H HA 0.267 4.823 4.556 0.000 0.000 0.364 167 H C -1.906 173.508 175.328 0.142 0.000 1.328 167 H CA -1.418 54.723 56.048 0.154 0.000 1.415 167 H CB 0.079 29.975 29.762 0.224 0.000 1.573 167 H HN 0.217 nan 8.280 nan 0.000 0.601 168 P HA -0.112 nan 4.420 nan 0.000 0.259 168 P C -0.477 177.005 177.300 0.304 0.000 1.155 168 P CA 0.726 63.989 63.100 0.270 0.000 0.759 168 P CB 0.156 32.018 31.700 0.270 0.000 0.753 169 C N 1.899 121.304 119.300 0.175 0.000 3.291 169 C HA 1.011 5.471 4.460 0.000 0.000 0.316 169 C C 0.006 174.992 174.990 -0.006 0.000 1.391 169 C CA -0.313 58.769 59.018 0.106 0.000 1.394 169 C CB 1.476 29.217 27.740 0.002 0.000 1.744 169 C HN 0.789 nan 8.230 nan 0.000 0.461 170 G N -1.039 107.664 108.800 -0.161 0.000 2.355 170 G HA2 0.531 4.492 3.960 0.000 0.000 0.296 170 G HA3 0.531 4.492 3.960 0.000 0.000 0.296 170 G C -2.507 172.111 174.900 -0.470 0.000 1.507 170 G CA -0.642 44.303 45.100 -0.259 0.000 0.823 170 G HN 0.923 nan 8.290 nan 0.000 0.569 171 W N 0.017 121.242 121.300 -0.126 0.000 2.532 171 W HA 0.708 5.369 4.660 0.001 0.000 0.321 171 W C -0.731 175.661 176.519 -0.212 0.000 1.037 171 W CA -0.794 56.490 57.345 -0.101 0.000 1.220 171 W CB 1.753 31.163 29.460 -0.083 0.000 1.361 171 W HN 0.325 nan 8.180 nan 0.000 0.468 172 F N 2.911 122.914 119.950 0.087 0.000 2.421 172 F HA 0.548 5.076 4.527 0.000 0.000 0.337 172 F C 0.130 175.985 175.800 0.092 0.000 1.105 172 F CA -0.674 57.304 58.000 -0.038 0.000 1.049 172 F CB 1.273 40.077 39.000 -0.327 0.000 1.139 172 F HN 0.168 nan 8.300 nan 0.000 0.479 173 C N 5.731 125.193 119.300 0.269 0.000 2.516 173 C HA 0.848 5.309 4.460 0.000 0.000 0.338 173 C C -1.024 174.094 174.990 0.213 0.000 1.132 173 C CA -0.497 58.643 59.018 0.204 0.000 1.310 173 C CB -0.068 27.737 27.740 0.108 0.000 1.898 173 C HN 0.754 nan 8.230 nan 0.000 0.452 174 V N 3.743 123.780 119.914 0.206 0.000 3.007 174 V HA 0.792 4.912 4.120 0.000 0.000 0.311 174 V C -2.932 173.232 176.094 0.116 0.000 1.120 174 V CA -2.387 60.021 62.300 0.180 0.000 0.980 174 V CB 1.667 33.634 31.823 0.239 0.000 1.033 174 V HN 0.643 nan 8.190 nan 0.000 0.429 175 P HA 0.183 nan 4.420 nan 0.000 0.267 175 P C -0.550 176.783 177.300 0.056 0.000 1.200 175 P CA -0.033 63.098 63.100 0.053 0.000 0.772 175 P CB 0.319 32.042 31.700 0.037 0.000 0.855 176 L N 3.373 124.621 121.223 0.042 0.000 2.397 176 L HA 0.142 4.482 4.340 0.000 0.000 0.271 176 L C 1.717 178.607 176.870 0.034 0.000 1.148 176 L CA 0.145 55.010 54.840 0.042 0.000 0.825 176 L CB -0.360 41.718 42.059 0.031 0.000 1.117 176 L HN 0.398 nan 8.230 nan 0.000 0.456 177 K N 2.265 122.687 120.400 0.036 0.000 2.346 177 K HA -0.323 3.997 4.320 0.000 0.000 0.215 177 K C 0.044 176.656 176.600 0.020 0.000 0.710 177 K CA 2.998 59.301 56.287 0.028 0.000 0.941 177 K CB -0.232 32.283 32.500 0.024 0.000 0.509 177 K HN 0.908 nan 8.250 nan 0.000 0.900 178 D N -0.839 119.570 120.400 0.015 0.000 2.593 178 D HA 0.153 4.793 4.640 0.000 0.000 0.241 178 D C -1.074 175.231 176.300 0.007 0.000 1.257 178 D CA -0.008 53.998 54.000 0.010 0.000 0.828 178 D CB 1.102 41.906 40.800 0.007 0.000 1.049 178 D HN 0.043 nan 8.370 nan 0.000 0.490 179 S N 1.157 116.862 115.700 0.009 0.000 2.399 179 S HA 0.213 4.683 4.470 0.000 0.000 0.215 179 S C -1.695 172.907 174.600 0.003 0.000 1.456 179 S CA -1.567 56.635 58.200 0.004 0.000 1.199 179 S CB 0.804 64.005 63.200 0.003 0.000 1.063 179 S HN -0.043 nan 8.310 nan 0.000 0.476 180 P HA -0.091 nan 4.420 nan 0.000 0.219 180 P C 1.251 178.545 177.300 -0.009 0.000 1.146 180 P CA 0.808 63.907 63.100 -0.001 0.000 0.808 180 P CB 0.226 31.924 31.700 -0.003 0.000 0.779 181 S N -1.756 113.936 115.700 -0.014 0.000 2.561 181 S HA 0.006 4.476 4.470 0.000 0.000 0.225 181 S C 0.998 175.580 174.600 -0.030 0.000 0.977 181 S CA 0.198 58.383 58.200 -0.025 0.000 0.926 181 S CB -0.269 62.914 63.200 -0.027 0.000 0.769 181 S HN 0.218 nan 8.310 nan 0.000 0.533 182 Q N 0.131 119.920 119.800 -0.018 0.000 2.572 182 Q HA 0.649 4.989 4.340 0.000 0.000 0.284 182 Q C -1.007 174.992 176.000 -0.002 0.000 1.091 182 Q CA -0.823 54.969 55.803 -0.018 0.000 0.840 182 Q CB 2.161 30.893 28.738 -0.010 0.000 1.433 182 Q HN 0.380 nan 8.270 nan 0.000 0.471 183 S N -0.374 115.330 115.700 0.006 0.000 2.565 183 S HA 0.567 5.037 4.470 0.000 0.000 0.269 183 S C -1.867 172.769 174.600 0.060 0.000 1.153 183 S CA -0.846 57.373 58.200 0.032 0.000 0.835 183 S CB 1.078 64.290 63.200 0.020 0.000 1.122 183 S HN 0.431 nan 8.310 nan 0.000 0.462 184 L N 1.967 123.250 121.223 0.100 0.000 2.272 184 L HA 0.717 5.057 4.340 0.000 0.000 0.289 184 L C -1.137 175.842 176.870 0.181 0.000 1.032 184 L CA -0.795 54.128 54.840 0.140 0.000 0.810 184 L CB 1.077 43.226 42.059 0.150 0.000 1.205 184 L HN 0.802 nan 8.230 nan 0.000 0.422 185 L N 5.319 126.670 121.223 0.213 0.000 2.262 185 L HA 0.592 4.932 4.340 0.000 0.000 0.288 185 L C -0.549 176.561 176.870 0.400 0.000 1.035 185 L CA 0.383 55.379 54.840 0.260 0.000 0.820 185 L CB 1.169 43.300 42.059 0.121 0.000 1.204 185 L HN 0.698 nan 8.230 nan 0.000 0.424 186 T N 3.950 118.726 114.554 0.370 0.000 2.792 186 T HA 0.790 5.140 4.350 0.000 0.000 0.280 186 T C 0.019 174.809 174.700 0.149 0.000 0.990 186 T CA -0.506 61.745 62.100 0.252 0.000 0.960 186 T CB 1.466 70.440 68.868 0.177 0.000 0.939 186 T HN 0.779 nan 8.240 nan 0.000 0.439 187 G N 1.546 110.266 108.800 -0.135 0.000 2.482 187 G HA2 0.655 4.616 3.960 0.000 0.000 0.317 187 G HA3 0.655 4.616 3.960 0.000 0.000 0.317 187 G C -1.860 172.513 174.900 -0.878 0.000 1.241 187 G CA -0.629 44.006 45.100 -0.774 0.000 0.967 187 G HN 0.633 nan 8.290 nan 0.000 0.482 188 Y N 1.307 121.360 120.300 -0.412 0.000 2.326 188 Y HA 0.491 5.041 4.550 0.000 0.000 0.329 188 Y C -0.180 175.598 175.900 -0.203 0.000 0.973 188 Y CA -1.044 56.967 58.100 -0.149 0.000 1.162 188 Y CB 2.108 40.624 38.460 0.094 0.000 1.147 188 Y HN 0.177 nan 8.280 nan 0.000 0.456 189 I N 3.547 124.133 120.570 0.026 0.000 2.436 189 I HA 0.292 4.462 4.170 0.000 0.000 0.289 189 I C -0.448 175.818 176.117 0.248 0.000 1.010 189 I CA -0.800 60.522 61.300 0.035 0.000 1.098 189 I CB 1.906 39.872 38.000 -0.058 0.000 1.266 189 I HN 0.698 nan 8.210 nan 0.000 0.434 190 Q N 4.108 124.055 119.800 0.246 0.000 2.928 190 Q HA 0.309 4.649 4.340 0.000 0.000 0.353 190 Q C -0.937 175.252 176.000 0.315 0.000 0.870 190 Q CA -0.181 55.852 55.803 0.384 0.000 0.963 190 Q CB 0.822 29.794 28.738 0.390 0.000 1.419 190 Q HN 0.692 nan 8.270 nan 0.000 0.396 191 T N 0.568 115.282 114.554 0.268 0.000 2.889 191 T HA 0.165 4.515 4.350 0.000 0.000 0.291 191 T C -0.505 174.283 174.700 0.147 0.000 0.995 191 T CA -0.345 61.850 62.100 0.159 0.000 1.092 191 T CB 1.024 69.973 68.868 0.136 0.000 0.954 191 T HN 0.214 nan 8.240 nan 0.000 0.506 192 D N 2.665 123.049 120.400 -0.026 0.000 2.464 192 D HA 0.233 4.873 4.640 0.000 0.000 0.243 192 D C 1.008 177.383 176.300 0.126 0.000 1.104 192 D CA -0.587 53.372 54.000 -0.069 0.000 0.883 192 D CB 0.404 40.971 40.800 -0.388 0.000 1.050 192 D HN 0.387 nan 8.370 nan 0.000 0.524 193 L N 2.975 124.317 121.223 0.198 0.000 2.549 193 L HA -0.097 4.243 4.340 0.000 0.000 0.230 193 L C 1.460 178.377 176.870 0.077 0.000 1.162 193 L CA 0.258 55.197 54.840 0.164 0.000 0.834 193 L CB -0.361 41.806 42.059 0.181 0.000 0.947 193 L HN 0.372 nan 8.230 nan 0.000 0.452 194 R N -1.106 119.448 120.500 0.089 0.000 3.840 194 R HA -0.217 4.123 4.340 0.000 0.000 0.475 194 R C 1.051 177.384 176.300 0.055 0.000 0.241 194 R CA 1.043 57.179 56.100 0.060 0.000 1.492 194 R CB -1.936 28.373 30.300 0.015 0.000 1.021 194 R HN 0.448 nan 8.270 nan 0.000 0.556 195 G N 0.136 108.956 108.800 0.033 0.000 2.594 195 G HA2 -0.327 3.633 3.960 0.000 0.000 0.297 195 G HA3 -0.327 3.633 3.960 0.000 0.000 0.297 195 G C -0.116 174.810 174.900 0.043 0.000 1.273 195 G CA 0.828 45.947 45.100 0.030 0.000 0.974 195 G HN 0.577 nan 8.290 nan 0.000 0.552 196 M N 0.275 119.900 119.600 0.042 0.000 2.098 196 M HA 0.566 5.046 4.480 0.000 0.000 0.265 196 M C -0.914 175.417 176.300 0.050 0.000 0.940 196 M CA -0.209 55.118 55.300 0.046 0.000 1.007 196 M CB 1.423 34.044 32.600 0.035 0.000 1.823 196 M HN 0.441 nan 8.290 nan 0.000 0.453 197 I N 3.786 124.394 120.570 0.063 0.000 2.582 197 I HA 0.548 4.718 4.170 0.000 0.000 0.292 197 I C -2.265 173.894 176.117 0.070 0.000 1.066 197 I CA -2.046 59.294 61.300 0.068 0.000 1.053 197 I CB 2.019 40.069 38.000 0.084 0.000 1.241 197 I HN 0.375 nan 8.210 nan 0.000 0.421 198 P HA 0.094 nan 4.420 nan 0.000 0.268 198 P C 0.310 177.655 177.300 0.075 0.000 1.205 198 P CA -0.365 62.770 63.100 0.060 0.000 0.771 198 P CB 0.635 32.366 31.700 0.053 0.000 0.858 199 Q N 1.254 121.098 119.800 0.073 0.000 2.181 199 Q HA -0.146 4.195 4.340 0.000 0.000 0.205 199 Q C 1.950 178.019 176.000 0.114 0.000 0.980 199 Q CA 2.114 57.973 55.803 0.093 0.000 0.862 199 Q CB -0.654 28.126 28.738 0.069 0.000 0.905 199 Q HN 0.685 nan 8.270 nan 0.000 0.429 200 S N -0.103 115.653 115.700 0.092 0.000 2.399 200 S HA -0.087 4.383 4.470 0.000 0.000 0.231 200 S C 2.022 176.680 174.600 0.095 0.000 1.022 200 S CA 1.135 59.391 58.200 0.093 0.000 0.983 200 S CB -0.156 63.086 63.200 0.070 0.000 0.803 200 S HN 0.346 nan 8.310 nan 0.000 0.480 201 A N 1.121 123.994 122.820 0.089 0.000 1.935 201 A HA 0.263 4.584 4.320 0.000 0.000 0.214 201 A C 2.367 180.014 177.584 0.105 0.000 1.178 201 A CA 1.057 53.145 52.037 0.086 0.000 0.640 201 A CB -0.841 18.203 19.000 0.074 0.000 0.825 201 A HN 0.426 nan 8.150 nan 0.000 0.447 202 V N 0.870 120.860 119.914 0.126 0.000 2.295 202 V HA -0.247 3.873 4.120 0.000 0.000 0.246 202 V C 2.176 178.382 176.094 0.186 0.000 1.049 202 V CA 2.316 64.710 62.300 0.157 0.000 1.024 202 V CB -0.805 31.128 31.823 0.182 0.000 0.648 202 V HN 0.489 nan 8.190 nan 0.000 0.447 203 D N 0.108 120.638 120.400 0.217 0.000 2.092 203 D HA -0.154 4.486 4.640 0.000 0.000 0.193 203 D C 2.286 178.689 176.300 0.171 0.000 0.994 203 D CA 2.090 56.249 54.000 0.265 0.000 0.828 203 D CB -0.678 40.270 40.800 0.247 0.000 0.963 203 D HN 0.407 nan 8.370 nan 0.000 0.450 204 T N 1.107 115.734 114.554 0.122 0.000 2.652 204 T HA -0.172 4.179 4.350 0.000 0.000 0.267 204 T C 2.049 176.786 174.700 0.062 0.000 1.039 204 T CA 1.960 64.109 62.100 0.082 0.000 1.153 204 T CB -0.541 68.369 68.868 0.070 0.000 0.863 204 T HN 0.231 nan 8.240 nan 0.000 0.428 205 A N 2.075 124.935 122.820 0.068 0.000 1.873 205 A HA -0.149 4.172 4.320 0.000 0.000 0.218 205 A C 2.377 179.967 177.584 0.011 0.000 1.193 205 A CA 1.844 53.913 52.037 0.054 0.000 0.629 205 A CB -0.696 18.349 19.000 0.075 0.000 0.826 205 A HN 0.325 nan 8.150 nan 0.000 0.447 206 M N -0.573 119.009 119.600 -0.030 0.000 2.117 206 M HA -0.118 4.362 4.480 0.000 0.000 0.262 206 M C 2.544 178.663 176.300 -0.301 0.000 1.065 206 M CA 1.645 56.810 55.300 -0.225 0.000 1.114 206 M CB -1.613 30.731 32.600 -0.427 0.000 1.361 206 M HN 0.505 nan 8.290 nan 0.000 0.408 207 A N -0.298 122.426 122.820 -0.161 0.000 1.902 207 A HA -0.120 4.200 4.320 0.000 0.000 0.217 207 A C 2.487 180.053 177.584 -0.029 0.000 1.181 207 A CA 2.190 54.191 52.037 -0.061 0.000 0.623 207 A CB -0.791 18.241 19.000 0.052 0.000 0.818 207 A HN 0.498 nan 8.150 nan 0.000 0.443 208 S N -0.732 114.966 115.700 -0.002 0.000 2.406 208 S HA -0.088 4.382 4.470 0.000 0.000 0.228 208 S C 1.996 176.628 174.600 0.053 0.000 1.020 208 S CA 1.487 59.703 58.200 0.027 0.000 0.965 208 S CB -0.410 62.811 63.200 0.036 0.000 0.798 208 S HN 0.683 nan 8.310 nan 0.000 0.488 209 T N 2.610 117.187 114.554 0.039 0.000 2.746 209 T HA -0.013 4.337 4.350 0.000 0.000 0.267 209 T C 1.597 176.389 174.700 0.154 0.000 1.039 209 T CA 0.950 63.101 62.100 0.085 0.000 1.142 209 T CB -0.275 68.621 68.868 0.047 0.000 0.866 209 T HN 0.124 nan 8.240 nan 0.000 0.444 210 L N 0.928 122.210 121.223 0.098 0.000 2.072 210 L HA 0.174 4.514 4.340 0.000 0.000 0.205 210 L C 2.746 179.795 176.870 0.299 0.000 1.079 210 L CA 1.338 56.297 54.840 0.198 0.000 0.752 210 L CB -1.307 40.797 42.059 0.074 0.000 0.906 210 L HN 0.210 nan 8.230 nan 0.000 0.436 211 A N -0.296 122.608 122.820 0.141 0.000 1.877 211 A HA -0.195 4.125 4.320 0.000 0.000 0.216 211 A C 2.101 179.800 177.584 0.191 0.000 1.186 211 A CA 1.774 53.870 52.037 0.098 0.000 0.620 211 A CB -0.596 18.412 19.000 0.014 0.000 0.822 211 A HN 0.473 nan 8.150 nan 0.000 0.443 212 N N -0.945 117.866 118.700 0.184 0.000 2.244 212 N HA -0.118 4.622 4.740 0.000 0.000 0.183 212 N C 1.359 177.019 175.510 0.250 0.000 1.016 212 N CA 1.292 54.448 53.050 0.177 0.000 0.866 212 N CB -0.643 37.928 38.487 0.139 0.000 0.980 212 N HN 0.588 nan 8.380 nan 0.000 0.430 213 F N 0.637 120.702 119.950 0.192 0.000 2.161 213 F HA -0.223 4.304 4.527 0.001 0.000 0.300 213 F C 1.833 177.711 175.800 0.131 0.000 1.089 213 F CA 1.313 59.434 58.000 0.202 0.000 1.282 213 F CB -0.211 38.919 39.000 0.216 0.000 1.010 213 F HN -0.055 nan 8.300 nan 0.000 0.485 214 Y N 0.098 120.514 120.300 0.194 0.000 2.220 214 Y HA -0.155 4.395 4.550 0.001 0.000 0.291 214 Y C 2.814 178.651 175.900 -0.104 0.000 1.129 214 Y CA 1.532 59.638 58.100 0.009 0.000 1.161 214 Y CB -1.050 37.454 38.460 0.074 0.000 0.997 214 Y HN 0.013 nan 8.280 nan 0.000 0.522 215 S N 0.093 115.866 115.700 0.122 0.000 2.351 215 S HA -0.209 4.261 4.470 0.000 0.000 0.220 215 S C 1.614 176.190 174.600 -0.040 0.000 1.035 215 S CA 1.655 59.873 58.200 0.031 0.000 1.031 215 S CB -0.490 62.740 63.200 0.049 0.000 0.928 215 S HN 0.459 nan 8.310 nan 0.000 0.433 216 D N 1.225 121.623 120.400 -0.003 0.000 2.116 216 D HA -0.103 4.538 4.640 0.000 0.000 0.193 216 D C 1.927 178.128 176.300 -0.165 0.000 0.998 216 D CA 0.716 54.742 54.000 0.044 0.000 0.836 216 D CB -0.637 40.296 40.800 0.222 0.000 0.951 216 D HN 0.202 nan 8.370 nan 0.000 0.449 217 L N 1.170 122.061 121.223 -0.555 0.000 2.042 217 L HA -0.154 4.186 4.340 0.000 0.000 0.210 217 L C 2.122 178.488 176.870 -0.839 0.000 1.076 217 L CA 1.697 55.764 54.840 -1.288 0.000 0.749 217 L CB -0.356 40.879 42.059 -1.373 0.000 0.893 217 L HN -0.118 nan 8.230 nan 0.000 0.432 218 R N -0.661 119.547 120.500 -0.487 0.000 2.152 218 R HA -0.128 4.212 4.340 0.000 0.000 0.232 218 R C 2.183 178.303 176.300 -0.299 0.000 1.117 218 R CA 1.491 57.385 56.100 -0.344 0.000 0.981 218 R CB -0.153 30.032 30.300 -0.193 0.000 0.870 218 R HN 0.441 nan 8.270 nan 0.000 0.451 219 K N -0.807 119.443 120.400 -0.250 0.000 2.116 219 K HA 0.012 4.333 4.320 0.000 0.000 0.203 219 K C 2.123 178.601 176.600 -0.203 0.000 1.052 219 K CA 1.083 57.269 56.287 -0.167 0.000 0.952 219 K CB -0.047 32.411 32.500 -0.070 0.000 0.729 219 K HN 0.223 nan 8.250 nan 0.000 0.446 220 G N 1.643 110.259 108.800 -0.307 0.000 2.432 220 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 220 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 220 G C 1.424 176.113 174.900 -0.352 0.000 1.135 220 G CA 0.516 45.428 45.100 -0.312 0.000 0.767 220 G HN 0.096 nan 8.290 nan 0.000 0.550 221 L N -0.873 120.029 121.223 -0.536 0.000 2.376 221 L HA 0.184 4.524 4.340 0.000 0.000 0.219 221 L C 1.240 177.911 176.870 -0.332 0.000 1.133 221 L CA 0.109 54.611 54.840 -0.563 0.000 0.816 221 L CB -0.249 41.453 42.059 -0.596 0.000 0.933 221 L HN 0.212 nan 8.230 nan 0.000 0.449 222 R N 0.000 120.338 120.500 -0.270 0.000 2.786 222 R HA 0.000 4.340 4.340 0.000 0.000 0.208 222 R CA 0.000 55.983 56.100 -0.195 0.000 0.921 222 R CB 0.000 30.187 30.300 -0.189 0.000 0.687 222 R HN 0.000 nan 8.270 nan 0.000 0.535