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 3fs5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDSYSITNVK YLDPTELHRW MQEGHTTTLR EPFQVVDVRG SDYMGGHIKD DATA SEQUENCE GWHYAYSRLK QDPEYLRELK HRLLEKQADG RGALNVIFHX MLSQQRGPSA DATA SEQUENCE AMLLLRSLDT AELSRCRLWV LRGGFSRWQS VYGDDESVTA GYLPDLWRAA DATA SEQUENCE AA 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 0.000 176.229 176.300 -0.118 0.000 1.140 1 M CA 0.000 55.235 55.300 -0.108 0.000 0.988 1 M CB 0.000 32.516 32.600 -0.141 0.000 1.302 2 D N -1.073 119.258 120.400 -0.116 0.000 2.423 2 D HA 0.192 4.832 4.640 0.001 0.000 0.208 2 D C 0.396 176.619 176.300 -0.128 0.000 1.068 2 D CA 0.396 54.336 54.000 -0.099 0.000 0.860 2 D CB 0.443 41.208 40.800 -0.058 0.000 0.992 2 D HN 0.603 nan 8.370 nan 0.000 0.504 3 S N -1.529 114.062 115.700 -0.181 0.000 2.880 3 S HA 0.417 4.887 4.470 0.001 0.000 0.308 3 S C -0.852 173.542 174.600 -0.344 0.000 1.195 3 S CA -0.881 57.209 58.200 -0.184 0.000 0.866 3 S CB 0.199 63.383 63.200 -0.027 0.000 1.254 3 S HN 0.006 nan 8.310 nan 0.000 0.571 4 Y N 0.821 121.119 120.300 -0.002 0.000 2.607 4 Y HA 0.516 5.067 4.550 0.001 0.000 0.266 4 Y C 1.267 177.166 175.900 -0.002 0.000 1.178 4 Y CA -0.253 57.846 58.100 -0.002 0.000 1.226 4 Y CB 0.463 38.923 38.460 0.000 0.000 1.144 4 Y HN 0.638 nan 8.280 nan 0.000 0.528 5 S N 0.234 115.982 115.700 0.080 0.000 2.592 5 S HA 0.083 4.554 4.470 0.001 0.000 0.271 5 S C 1.380 176.001 174.600 0.034 0.000 1.326 5 S CA -0.485 57.748 58.200 0.056 0.000 1.024 5 S CB 0.578 63.799 63.200 0.035 0.000 0.921 5 S HN 0.413 nan 8.310 nan 0.000 0.527 6 I N 4.346 124.940 120.570 0.039 0.000 2.530 6 I HA -0.120 4.051 4.170 0.001 0.000 0.257 6 I C 2.311 178.449 176.117 0.036 0.000 1.179 6 I CA 2.300 63.623 61.300 0.039 0.000 1.440 6 I CB -0.724 37.305 38.000 0.048 0.000 1.087 6 I HN 0.930 nan 8.210 nan 0.000 0.440 7 T N -2.392 112.176 114.554 0.023 0.000 3.051 7 T HA -0.079 4.271 4.350 0.001 0.000 0.269 7 T C 1.671 176.363 174.700 -0.013 0.000 1.127 7 T CA 1.037 63.146 62.100 0.015 0.000 1.107 7 T CB -0.717 68.155 68.868 0.007 0.000 0.898 7 T HN 0.377 nan 8.240 nan 0.000 0.517 8 N N 1.048 119.728 118.700 -0.033 0.000 2.457 8 N HA 0.049 4.789 4.740 0.001 0.000 0.180 8 N C 0.059 175.499 175.510 -0.117 0.000 1.050 8 N CA 0.237 53.239 53.050 -0.081 0.000 0.906 8 N CB 0.106 38.539 38.487 -0.090 0.000 0.968 8 N HN 0.340 nan 8.380 nan 0.000 0.445 9 V N 2.989 122.860 119.914 -0.072 0.000 2.427 9 V HA 0.102 4.222 4.120 0.001 0.000 0.268 9 V C 0.512 176.536 176.094 -0.117 0.000 1.046 9 V CA -0.181 62.051 62.300 -0.113 0.000 0.970 9 V CB 1.014 32.801 31.823 -0.060 0.000 1.001 9 V HN -0.029 nan 8.190 nan 0.000 0.476 10 K N 3.660 123.871 120.400 -0.315 0.000 2.106 10 K HA 0.571 4.892 4.320 0.001 0.000 0.246 10 K C -1.146 175.384 176.600 -0.117 0.000 0.987 10 K CA -0.596 55.532 56.287 -0.265 0.000 0.904 10 K CB 1.732 33.680 32.500 -0.920 0.000 1.071 10 K HN 0.483 nan 8.250 nan 0.000 0.453 11 Y N 0.258 120.672 120.300 0.190 0.000 2.409 11 Y HA 0.439 4.990 4.550 0.001 0.000 0.343 11 Y C -0.294 175.838 175.900 0.386 0.000 0.973 11 Y CA -0.989 57.282 58.100 0.285 0.000 1.064 11 Y CB 1.646 40.196 38.460 0.150 0.000 1.207 11 Y HN 0.300 nan 8.280 nan 0.000 0.452 12 L N 3.055 124.486 121.223 0.346 0.000 2.362 12 L HA 0.581 4.921 4.340 0.001 0.000 0.271 12 L C -0.954 175.920 176.870 0.008 0.000 1.002 12 L CA -0.501 54.373 54.840 0.058 0.000 0.818 12 L CB 1.464 43.343 42.059 -0.301 0.000 1.298 12 L HN 0.544 nan 8.230 nan 0.000 0.420 13 D N 4.362 124.728 120.400 -0.056 0.000 2.253 13 D HA 0.332 4.972 4.640 0.001 0.000 0.249 13 D C -1.824 174.445 176.300 -0.051 0.000 1.049 13 D CA -1.613 52.372 54.000 -0.025 0.000 0.929 13 D CB 1.746 42.531 40.800 -0.025 0.000 1.176 13 D HN 0.334 nan 8.370 nan 0.000 0.437 14 P HA -0.166 nan 4.420 nan 0.000 0.216 14 P C 1.299 178.697 177.300 0.164 0.000 1.153 14 P CA 1.920 65.144 63.100 0.207 0.000 0.858 14 P CB 0.057 31.859 31.700 0.170 0.000 0.789 15 T N -2.685 111.901 114.554 0.052 0.000 2.788 15 T HA -0.197 4.154 4.350 0.001 0.000 0.268 15 T C 1.833 176.501 174.700 -0.053 0.000 1.044 15 T CA 1.400 63.523 62.100 0.038 0.000 1.139 15 T CB -0.869 67.989 68.868 -0.017 0.000 0.867 15 T HN 0.207 nan 8.240 nan 0.000 0.454 16 E N 0.283 120.370 120.200 -0.188 0.000 2.112 16 E HA -0.012 4.338 4.350 0.001 0.000 0.190 16 E C 2.070 178.219 176.600 -0.752 0.000 0.979 16 E CA 0.494 56.649 56.400 -0.409 0.000 0.814 16 E CB -0.186 29.219 29.700 -0.493 0.000 0.762 16 E HN 0.406 nan 8.360 nan 0.000 0.460 17 L N 1.207 122.037 121.223 -0.655 0.000 2.056 17 L HA -0.191 4.150 4.340 0.001 0.000 0.207 17 L C 2.338 179.009 176.870 -0.332 0.000 1.078 17 L CA 2.043 56.462 54.840 -0.700 0.000 0.749 17 L CB -0.791 41.017 42.059 -0.419 0.000 0.901 17 L HN 0.324 nan 8.230 nan 0.000 0.433 18 H N 0.046 118.993 119.070 -0.204 0.000 2.387 18 H HA -0.217 4.340 4.556 0.001 0.000 0.299 18 H C 2.369 177.571 175.328 -0.209 0.000 1.099 18 H CA 2.030 57.915 56.048 -0.272 0.000 1.315 18 H CB 0.132 29.451 29.762 -0.739 0.000 1.380 18 H HN 0.385 nan 8.280 nan 0.000 0.513 19 R N -0.422 119.995 120.500 -0.139 0.000 2.081 19 R HA -0.149 4.191 4.340 0.001 0.000 0.235 19 R C 2.304 178.591 176.300 -0.022 0.000 1.131 19 R CA 1.640 57.698 56.100 -0.070 0.000 0.960 19 R CB -0.282 30.032 30.300 0.024 0.000 0.856 19 R HN 0.271 nan 8.270 nan 0.000 0.436 20 W N 0.671 121.776 121.300 -0.325 0.000 2.342 20 W HA -0.104 4.556 4.660 0.001 0.000 0.297 20 W C 2.079 178.421 176.519 -0.295 0.000 1.213 20 W CA 0.828 57.933 57.345 -0.400 0.000 1.251 20 W CB -0.715 28.273 29.460 -0.787 0.000 1.136 20 W HN 0.164 nan 8.180 nan 0.000 0.526 21 M N -0.428 119.117 119.600 -0.091 0.000 2.175 21 M HA -0.199 4.281 4.480 0.001 0.000 0.264 21 M C 2.226 178.486 176.300 -0.066 0.000 1.063 21 M CA 1.343 56.667 55.300 0.040 0.000 1.119 21 M CB -0.654 31.918 32.600 -0.047 0.000 1.377 21 M HN -0.095 nan 8.290 nan 0.000 0.415 22 Q N 0.522 120.190 119.800 -0.220 0.000 2.084 22 Q HA -0.157 4.184 4.340 0.001 0.000 0.202 22 Q C 1.670 177.587 176.000 -0.139 0.000 0.978 22 Q CA 1.535 57.216 55.803 -0.203 0.000 0.844 22 Q CB -0.284 28.305 28.738 -0.248 0.000 0.898 22 Q HN 0.645 nan 8.270 nan 0.000 0.426 23 E N -1.079 119.020 120.200 -0.168 0.000 2.299 23 E HA 0.045 4.395 4.350 0.001 0.000 0.193 23 E C 0.915 177.259 176.600 -0.428 0.000 0.998 23 E CA 0.483 56.701 56.400 -0.304 0.000 0.851 23 E CB 0.284 29.735 29.700 -0.415 0.000 0.795 23 E HN 0.514 nan 8.360 nan 0.000 0.492 24 G N 1.789 110.464 108.800 -0.207 0.000 2.175 24 G HA2 -0.238 3.723 3.960 0.001 0.000 0.244 24 G HA3 -0.238 3.723 3.960 0.001 0.000 0.244 24 G C -0.025 174.863 174.900 -0.021 0.000 0.982 24 G CA 0.652 45.699 45.100 -0.088 0.000 0.641 24 G HN 0.533 nan 8.290 nan 0.000 0.527 25 H N -2.434 116.729 119.070 0.156 0.000 2.917 25 H HA 0.680 5.237 4.556 0.001 0.000 0.299 25 H C 0.036 175.222 175.328 -0.238 0.000 1.418 25 H CA -0.206 55.859 56.048 0.029 0.000 1.138 25 H CB -0.044 29.670 29.762 -0.080 0.000 1.830 25 H HN 0.646 nan 8.280 nan 0.000 0.514 26 T N -1.565 112.767 114.554 -0.369 0.000 2.900 26 T HA 0.166 4.516 4.350 0.001 0.000 0.307 26 T C 1.314 175.794 174.700 -0.366 0.000 1.065 26 T CA 0.262 61.674 62.100 -1.145 0.000 1.105 26 T CB 0.944 69.089 68.868 -1.206 0.000 0.979 26 T HN 0.944 nan 8.240 nan 0.000 0.544 27 T N -0.013 114.376 114.554 -0.275 0.000 2.737 27 T HA -0.110 4.241 4.350 0.001 0.000 0.265 27 T C 1.951 176.664 174.700 0.021 0.000 1.038 27 T CA 1.500 63.623 62.100 0.038 0.000 1.144 27 T CB -1.284 67.686 68.868 0.170 0.000 0.866 27 T HN 0.645 nan 8.240 nan 0.000 0.434 28 T N 2.257 116.816 114.554 0.008 0.000 2.639 28 T HA 0.179 4.529 4.350 0.001 0.000 0.261 28 T C 1.672 176.355 174.700 -0.029 0.000 1.053 28 T CA 1.278 63.389 62.100 0.017 0.000 1.158 28 T CB -0.406 68.501 68.868 0.066 0.000 0.863 28 T HN 0.295 nan 8.240 nan 0.000 0.413 29 L N -0.085 121.099 121.223 -0.066 0.000 2.640 29 L HA 0.382 4.722 4.340 0.001 0.000 0.230 29 L C 0.566 177.348 176.870 -0.147 0.000 1.123 29 L CA -0.070 54.720 54.840 -0.083 0.000 0.900 29 L CB -0.071 41.956 42.059 -0.055 0.000 1.146 29 L HN 0.197 nan 8.230 nan 0.000 0.484 30 R N 0.667 121.049 120.500 -0.197 0.000 3.525 30 R HA -0.167 4.173 4.340 0.001 0.000 0.276 30 R C -0.286 175.866 176.300 -0.246 0.000 1.116 30 R CA 0.537 56.422 56.100 -0.359 0.000 0.745 30 R CB -1.813 28.179 30.300 -0.513 0.000 1.185 30 R HN 0.507 nan 8.270 nan 0.000 0.454 31 E N 0.972 121.066 120.200 -0.175 0.000 2.280 31 E HA 0.326 4.677 4.350 0.001 0.000 0.264 31 E C -2.055 174.491 176.600 -0.091 0.000 1.064 31 E CA -2.025 54.300 56.400 -0.125 0.000 0.900 31 E CB 0.907 30.544 29.700 -0.105 0.000 1.123 31 E HN -0.014 nan 8.360 nan 0.000 0.418 32 P HA 0.156 nan 4.420 nan 0.000 0.276 32 P C -1.057 176.203 177.300 -0.066 0.000 1.252 32 P CA -0.175 62.853 63.100 -0.120 0.000 0.802 32 P CB 0.469 32.077 31.700 -0.154 0.000 1.035 33 F N -2.229 117.638 119.950 -0.140 0.000 2.643 33 F HA 0.798 5.325 4.527 0.001 0.000 0.314 33 F C -1.150 174.542 175.800 -0.180 0.000 1.096 33 F CA -1.335 56.593 58.000 -0.120 0.000 0.953 33 F CB 1.585 40.567 39.000 -0.030 0.000 1.345 33 F HN 0.196 nan 8.300 nan 0.000 0.468 34 Q N 1.727 121.498 119.800 -0.049 0.000 2.263 34 Q HA 0.567 4.907 4.340 0.001 0.000 0.262 34 Q C -2.209 173.627 176.000 -0.273 0.000 0.984 34 Q CA -0.583 55.006 55.803 -0.356 0.000 0.813 34 Q CB 2.250 30.573 28.738 -0.691 0.000 1.299 34 Q HN 0.794 nan 8.270 nan 0.000 0.428 35 V N 4.159 123.936 119.914 -0.228 0.000 2.498 35 V HA 0.511 4.632 4.120 0.001 0.000 0.279 35 V C -0.394 175.564 176.094 -0.227 0.000 1.048 35 V CA -0.475 61.730 62.300 -0.157 0.000 0.967 35 V CB 1.491 33.294 31.823 -0.034 0.000 0.988 35 V HN 0.645 nan 8.190 nan 0.000 0.473 36 V N 4.079 123.856 119.914 -0.229 0.000 2.376 36 V HA 0.320 4.440 4.120 0.001 0.000 0.287 36 V C -0.285 175.777 176.094 -0.053 0.000 1.015 36 V CA -0.654 61.576 62.300 -0.117 0.000 0.834 36 V CB 1.666 33.307 31.823 -0.302 0.000 1.001 36 V HN 0.865 nan 8.190 nan 0.000 0.428 37 D N 4.092 124.502 120.400 0.016 0.000 2.339 37 D HA 0.186 4.826 4.640 0.001 0.000 0.241 37 D C 0.710 177.112 176.300 0.171 0.000 1.183 37 D CA -0.167 53.740 54.000 -0.154 0.000 0.859 37 D CB 1.919 42.752 40.800 0.054 0.000 1.067 37 D HN 0.457 nan 8.370 nan 0.000 0.484 38 V N 2.091 122.093 119.914 0.147 0.000 3.249 38 V HA 0.355 4.475 4.120 0.001 0.000 0.338 38 V C 0.891 177.166 176.094 0.302 0.000 1.363 38 V CA -0.525 61.956 62.300 0.302 0.000 1.205 38 V CB -0.752 31.283 31.823 0.355 0.000 1.164 38 V HN 0.240 nan 8.190 nan 0.000 0.458 39 R N 0.337 121.015 120.500 0.296 0.000 2.707 39 R HA 0.548 4.889 4.340 0.001 0.000 0.270 39 R C 1.200 177.723 176.300 0.373 0.000 1.083 39 R CA 0.448 56.730 56.100 0.303 0.000 1.182 39 R CB 0.831 31.307 30.300 0.293 0.000 1.084 39 R HN 0.477 nan 8.270 nan 0.000 0.528 40 G N -0.430 108.539 108.800 0.281 0.000 3.411 40 G HA2 -0.077 3.883 3.960 0.001 0.000 0.186 40 G HA3 -0.077 3.883 3.960 0.001 0.000 0.186 40 G C 0.813 175.860 174.900 0.245 0.000 1.766 40 G CA 0.116 45.355 45.100 0.232 0.000 0.971 40 G HN 0.589 nan 8.290 nan 0.000 0.590 41 S N 0.974 116.776 115.700 0.169 0.000 2.474 41 S HA -0.091 4.379 4.470 0.001 0.000 0.235 41 S C 1.372 176.072 174.600 0.166 0.000 0.997 41 S CA 1.590 59.884 58.200 0.157 0.000 0.949 41 S CB -0.262 62.997 63.200 0.099 0.000 0.766 41 S HN 0.551 nan 8.310 nan 0.000 0.517 42 D N 0.199 120.701 120.400 0.170 0.000 2.338 42 D HA -0.099 4.542 4.640 0.001 0.000 0.239 42 D C 1.065 177.478 176.300 0.189 0.000 1.095 42 D CA -0.079 54.013 54.000 0.153 0.000 0.888 42 D CB -0.785 40.102 40.800 0.146 0.000 0.899 42 D HN 0.635 nan 8.370 nan 0.000 0.525 43 Y N 0.887 121.211 120.300 0.040 0.000 2.439 43 Y HA 0.067 4.618 4.550 0.001 0.000 0.292 43 Y C 1.174 177.058 175.900 -0.028 0.000 1.130 43 Y CA -0.173 57.879 58.100 -0.081 0.000 1.254 43 Y CB 0.020 38.284 38.460 -0.327 0.000 1.000 43 Y HN -0.082 nan 8.280 nan 0.000 0.554 44 M N 0.448 120.102 119.600 0.090 0.000 2.250 44 M HA 0.171 4.652 4.480 0.001 0.000 0.337 44 M C 1.233 177.560 176.300 0.045 0.000 1.161 44 M CA 1.769 57.096 55.300 0.047 0.000 1.088 44 M CB 0.240 32.882 32.600 0.070 0.000 1.639 44 M HN 0.598 nan 8.290 nan 0.000 0.447 45 G N 2.204 111.048 108.800 0.074 0.000 2.179 45 G HA2 0.014 3.974 3.960 0.001 0.000 0.220 45 G HA3 0.014 3.974 3.960 0.001 0.000 0.220 45 G C 0.269 175.408 174.900 0.399 0.000 0.990 45 G CA -0.197 45.050 45.100 0.246 0.000 0.646 45 G HN 1.806 nan 8.290 nan 0.000 0.517 46 G N -0.990 107.854 108.800 0.074 0.000 2.348 46 G HA2 0.696 4.656 3.960 0.001 0.000 0.606 46 G HA3 0.696 4.656 3.960 0.001 0.000 0.606 46 G C -0.896 173.547 174.900 -0.761 0.000 1.466 46 G CA 0.261 45.345 45.100 -0.027 0.000 0.950 46 G HN 2.383 nan 8.290 nan 0.000 0.657 47 H N -1.417 117.330 119.070 -0.537 0.000 3.014 47 H HA 0.731 5.288 4.556 0.001 0.000 0.337 47 H C -0.417 174.876 175.328 -0.059 0.000 1.320 47 H CA -1.335 54.323 56.048 -0.650 0.000 1.128 47 H CB 0.775 30.178 29.762 -0.598 0.000 1.862 47 H HN 0.606 nan 8.280 nan 0.000 0.536 48 I N 1.734 122.368 120.570 0.106 0.000 2.556 48 I HA 0.054 4.224 4.170 0.001 0.000 0.284 48 I C 0.706 176.912 176.117 0.149 0.000 1.114 48 I CA -0.256 61.045 61.300 0.002 0.000 1.418 48 I CB 0.617 38.434 38.000 -0.304 0.000 1.394 48 I HN 0.511 nan 8.210 nan 0.000 0.552 49 K N 6.239 126.709 120.400 0.117 0.000 2.489 49 K HA -0.084 4.236 4.320 0.001 0.000 0.278 49 K C 0.077 176.761 176.600 0.139 0.000 1.000 49 K CA 0.298 56.672 56.287 0.146 0.000 1.012 49 K CB 0.304 32.870 32.500 0.110 0.000 0.903 49 K HN 0.676 nan 8.250 nan 0.000 0.485 50 D N 0.839 121.342 120.400 0.172 0.000 3.046 50 D HA -0.149 4.491 4.640 0.001 0.000 0.210 50 D C 0.285 176.644 176.300 0.099 0.000 1.124 50 D CA 1.472 55.553 54.000 0.136 0.000 0.986 50 D CB -1.452 39.383 40.800 0.059 0.000 1.118 50 D HN 0.751 nan 8.370 nan 0.000 0.416 51 G N -1.099 107.785 108.800 0.139 0.000 2.562 51 G HA2 0.385 4.345 3.960 0.001 0.000 0.275 51 G HA3 0.385 4.345 3.960 0.001 0.000 0.275 51 G C -0.296 174.765 174.900 0.268 0.000 1.196 51 G CA -0.451 44.693 45.100 0.073 0.000 0.908 51 G HN 0.014 nan 8.290 nan 0.000 0.524 52 W N -0.814 120.556 121.300 0.116 0.000 2.551 52 W HA 0.386 5.046 4.660 0.000 0.000 0.330 52 W C -0.524 176.131 176.519 0.227 0.000 1.063 52 W CA -1.152 56.296 57.345 0.171 0.000 1.222 52 W CB 1.077 30.688 29.460 0.252 0.000 1.349 52 W HN 0.445 nan 8.180 nan 0.000 0.536 53 H N 2.482 121.669 119.070 0.195 0.000 2.641 53 H HA 0.311 4.868 4.556 0.001 0.000 0.295 53 H C -1.659 173.606 175.328 -0.104 0.000 1.070 53 H CA -0.825 55.187 56.048 -0.061 0.000 1.257 53 H CB -0.119 29.324 29.762 -0.533 0.000 1.393 53 H HN 0.227 nan 8.280 nan 0.000 0.464 54 Y N 3.348 123.681 120.300 0.054 0.000 2.526 54 Y HA 0.447 4.997 4.550 0.001 0.000 0.328 54 Y C 0.172 176.147 175.900 0.126 0.000 0.995 54 Y CA -0.827 57.292 58.100 0.033 0.000 1.304 54 Y CB 0.942 39.393 38.460 -0.014 0.000 1.096 54 Y HN 0.835 nan 8.280 nan 0.000 0.499 55 A N 2.413 125.295 122.820 0.103 0.000 2.567 55 A HA -0.076 4.245 4.320 0.001 0.000 0.240 55 A C 1.019 178.762 177.584 0.265 0.000 1.053 55 A CA 0.078 52.211 52.037 0.160 0.000 0.755 55 A CB -0.041 18.967 19.000 0.014 0.000 0.978 55 A HN 0.921 nan 8.150 nan 0.000 0.507 56 Y N 3.109 123.509 120.300 0.166 0.000 2.114 56 Y HA -0.257 4.293 4.550 0.001 0.000 0.282 56 Y C 2.497 178.464 175.900 0.111 0.000 1.165 56 Y CA 2.643 60.827 58.100 0.139 0.000 1.148 56 Y CB -0.317 38.210 38.460 0.110 0.000 0.972 56 Y HN 0.644 nan 8.280 nan 0.000 0.504 57 S N 0.131 115.874 115.700 0.072 0.000 2.374 57 S HA -0.267 4.204 4.470 0.001 0.000 0.227 57 S C 2.077 176.616 174.600 -0.102 0.000 1.037 57 S CA 1.713 59.888 58.200 -0.042 0.000 1.024 57 S CB -0.413 62.813 63.200 0.044 0.000 0.861 57 S HN 0.498 nan 8.310 nan 0.000 0.456 58 R N 0.610 121.079 120.500 -0.052 0.000 2.090 58 R HA 0.112 4.453 4.340 0.001 0.000 0.228 58 R C 2.171 178.520 176.300 0.082 0.000 1.110 58 R CA 0.693 56.744 56.100 -0.081 0.000 0.973 58 R CB -0.249 29.863 30.300 -0.312 0.000 0.869 58 R HN 0.347 nan 8.270 nan 0.000 0.440 59 L N 0.786 122.118 121.223 0.181 0.000 2.046 59 L HA -0.190 4.150 4.340 0.001 0.000 0.208 59 L C 2.655 179.501 176.870 -0.040 0.000 1.077 59 L CA 1.551 56.487 54.840 0.161 0.000 0.747 59 L CB -0.372 41.745 42.059 0.096 0.000 0.896 59 L HN 0.217 nan 8.230 nan 0.000 0.432 60 K N -0.171 120.088 120.400 -0.235 0.000 2.103 60 K HA -0.164 4.156 4.320 0.001 0.000 0.204 60 K C 2.025 178.552 176.600 -0.122 0.000 1.052 60 K CA 1.194 57.327 56.287 -0.257 0.000 0.945 60 K CB 0.149 32.361 32.500 -0.479 0.000 0.722 60 K HN 0.375 nan 8.250 nan 0.000 0.443 61 Q N -0.352 119.390 119.800 -0.095 0.000 2.339 61 Q HA -0.024 4.316 4.340 0.001 0.000 0.205 61 Q C -0.230 175.751 176.000 -0.032 0.000 0.925 61 Q CA 0.407 56.175 55.803 -0.058 0.000 0.898 61 Q CB 0.516 29.216 28.738 -0.063 0.000 1.013 61 Q HN 0.099 nan 8.270 nan 0.000 0.504 62 D N -0.000 120.395 120.400 -0.007 0.000 2.464 62 D HA 0.166 4.807 4.640 0.001 0.000 0.243 62 D C -2.140 174.204 176.300 0.073 0.000 1.104 62 D CA -2.362 51.652 54.000 0.024 0.000 0.883 62 D CB 1.560 42.363 40.800 0.005 0.000 1.050 62 D HN -0.192 nan 8.370 nan 0.000 0.524 63 P HA -0.128 nan 4.420 nan 0.000 0.217 63 P C 1.017 178.353 177.300 0.060 0.000 1.148 63 P CA 0.860 63.984 63.100 0.040 0.000 0.828 63 P CB 0.491 32.201 31.700 0.017 0.000 0.783 64 E N -1.863 118.379 120.200 0.070 0.000 2.152 64 E HA -0.174 4.176 4.350 0.001 0.000 0.192 64 E C 1.879 178.565 176.600 0.143 0.000 0.983 64 E CA 0.990 57.437 56.400 0.077 0.000 0.818 64 E CB -0.885 28.850 29.700 0.058 0.000 0.758 64 E HN 0.366 nan 8.360 nan 0.000 0.467 65 Y N 1.155 121.469 120.300 0.022 0.000 2.200 65 Y HA -0.151 4.400 4.550 0.001 0.000 0.290 65 Y C 2.217 178.177 175.900 0.100 0.000 1.137 65 Y CA 0.878 59.017 58.100 0.066 0.000 1.163 65 Y CB -0.346 38.143 38.460 0.047 0.000 0.988 65 Y HN 0.036 nan 8.280 nan 0.000 0.518 66 L N 0.732 122.014 121.223 0.098 0.000 2.046 66 L HA -0.131 4.210 4.340 0.001 0.000 0.208 66 L C 2.561 179.423 176.870 -0.014 0.000 1.077 66 L CA 1.889 56.730 54.840 0.002 0.000 0.747 66 L CB -0.855 41.222 42.059 0.030 0.000 0.896 66 L HN 0.185 nan 8.230 nan 0.000 0.432 67 R N -0.342 120.171 120.500 0.022 0.000 2.081 67 R HA -0.232 4.108 4.340 0.001 0.000 0.235 67 R C 2.308 178.625 176.300 0.028 0.000 1.131 67 R CA 1.787 57.903 56.100 0.027 0.000 0.960 67 R CB -0.346 29.970 30.300 0.026 0.000 0.856 67 R HN 0.674 nan 8.270 nan 0.000 0.436 68 E N 0.312 120.521 120.200 0.016 0.000 2.077 68 E HA -0.232 4.118 4.350 0.001 0.000 0.193 68 E C 2.002 178.584 176.600 -0.031 0.000 0.989 68 E CA 1.291 57.706 56.400 0.024 0.000 0.800 68 E CB -0.140 29.592 29.700 0.053 0.000 0.746 68 E HN 0.312 nan 8.360 nan 0.000 0.452 69 L N 1.785 122.893 121.223 -0.192 0.000 2.017 69 L HA -0.173 4.168 4.340 0.001 0.000 0.208 69 L C 2.459 179.255 176.870 -0.124 0.000 1.073 69 L CA 2.247 56.846 54.840 -0.402 0.000 0.745 69 L CB -0.681 40.982 42.059 -0.661 0.000 0.894 69 L HN 0.070 nan 8.230 nan 0.000 0.432 70 K N -1.519 118.857 120.400 -0.041 0.000 2.044 70 K HA -0.329 3.991 4.320 0.001 0.000 0.210 70 K C 2.321 178.952 176.600 0.052 0.000 1.049 70 K CA 1.995 58.299 56.287 0.028 0.000 0.927 70 K CB -0.425 32.104 32.500 0.048 0.000 0.713 70 K HN 0.595 nan 8.250 nan 0.000 0.443 71 H N 0.471 119.532 119.070 -0.016 0.000 2.319 71 H HA -0.050 4.506 4.556 0.001 0.000 0.299 71 H C 2.057 177.386 175.328 0.002 0.000 1.092 71 H CA 2.138 58.182 56.048 -0.007 0.000 1.302 71 H CB 0.110 29.862 29.762 -0.016 0.000 1.373 71 H HN 0.179 nan 8.280 nan 0.000 0.497 72 R N -0.270 120.206 120.500 -0.040 0.000 2.081 72 R HA -0.108 4.232 4.340 0.001 0.000 0.235 72 R C 2.591 178.939 176.300 0.081 0.000 1.131 72 R CA 1.555 57.609 56.100 -0.077 0.000 0.960 72 R CB -0.346 29.829 30.300 -0.209 0.000 0.856 72 R HN 0.350 nan 8.270 nan 0.000 0.436 73 L N 0.574 121.885 121.223 0.147 0.000 1.994 73 L HA -0.210 4.130 4.340 0.001 0.000 0.208 73 L C 2.429 179.315 176.870 0.026 0.000 1.071 73 L CA 1.332 56.253 54.840 0.134 0.000 0.745 73 L CB -0.459 41.641 42.059 0.069 0.000 0.892 73 L HN 0.220 nan 8.230 nan 0.000 0.431 74 L N -0.490 120.719 121.223 -0.023 0.000 2.131 74 L HA -0.212 4.128 4.340 0.001 0.000 0.210 74 L C 2.540 179.359 176.870 -0.085 0.000 1.092 74 L CA 1.078 55.890 54.840 -0.047 0.000 0.759 74 L CB -0.414 41.621 42.059 -0.040 0.000 0.903 74 L HN 0.350 nan 8.230 nan 0.000 0.435 75 E N 0.635 120.739 120.200 -0.160 0.000 2.106 75 E HA -0.266 4.085 4.350 0.001 0.000 0.192 75 E C 2.232 178.796 176.600 -0.061 0.000 0.984 75 E CA 1.108 57.409 56.400 -0.164 0.000 0.806 75 E CB 0.144 29.674 29.700 -0.284 0.000 0.750 75 E HN 0.283 nan 8.360 nan 0.000 0.458 76 K N 0.255 120.651 120.400 -0.008 0.000 2.097 76 K HA -0.178 4.143 4.320 0.001 0.000 0.205 76 K C 2.342 178.929 176.600 -0.021 0.000 1.050 76 K CA 1.150 57.447 56.287 0.017 0.000 0.938 76 K CB 0.012 32.559 32.500 0.079 0.000 0.718 76 K HN 0.065 nan 8.250 nan 0.000 0.442 77 Q N 0.703 120.487 119.800 -0.027 0.000 2.084 77 Q HA -0.131 4.210 4.340 0.001 0.000 0.202 77 Q C 1.865 177.847 176.000 -0.031 0.000 0.978 77 Q CA 1.680 57.464 55.803 -0.032 0.000 0.844 77 Q CB -0.201 28.523 28.738 -0.024 0.000 0.898 77 Q HN 0.404 nan 8.270 nan 0.000 0.426 78 A N 1.174 123.975 122.820 -0.031 0.000 1.948 78 A HA -0.181 4.140 4.320 0.001 0.000 0.220 78 A C 1.530 179.099 177.584 -0.025 0.000 1.177 78 A CA 1.894 53.915 52.037 -0.027 0.000 0.636 78 A CB -0.413 18.569 19.000 -0.030 0.000 0.815 78 A HN 0.406 nan 8.150 nan 0.000 0.449 79 D N -0.719 119.665 120.400 -0.027 0.000 2.328 79 D HA 0.206 4.846 4.640 0.001 0.000 0.221 79 D C 0.893 177.175 176.300 -0.031 0.000 1.072 79 D CA 0.769 54.754 54.000 -0.025 0.000 0.850 79 D CB 0.192 40.980 40.800 -0.020 0.000 0.922 79 D HN 0.420 nan 8.370 nan 0.000 0.516 80 G N -0.059 108.719 108.800 -0.037 0.000 2.705 80 G HA2 0.370 4.330 3.960 0.001 0.000 0.299 80 G HA3 0.370 4.330 3.960 0.001 0.000 0.299 80 G C -0.430 174.442 174.900 -0.045 0.000 1.315 80 G CA -0.732 44.340 45.100 -0.047 0.000 1.045 80 G HN -0.039 nan 8.290 nan 0.000 0.517 81 R N 0.041 120.508 120.500 -0.055 0.000 2.221 81 R HA 0.494 4.835 4.340 0.001 0.000 0.327 81 R C 0.919 177.187 176.300 -0.054 0.000 1.033 81 R CA 0.817 56.883 56.100 -0.057 0.000 0.887 81 R CB 0.026 30.282 30.300 -0.074 0.000 1.057 81 R HN 1.266 nan 8.270 nan 0.000 0.455 82 G N 2.949 111.723 108.800 -0.043 0.000 2.564 82 G HA2 -0.328 3.632 3.960 0.001 0.000 0.273 82 G HA3 -0.328 3.632 3.960 0.001 0.000 0.273 82 G C -0.482 174.402 174.900 -0.026 0.000 1.242 82 G CA -0.073 45.007 45.100 -0.034 0.000 0.951 82 G HN 0.919 nan 8.290 nan 0.000 0.564 83 A N -0.761 122.049 122.820 -0.017 0.000 2.316 83 A HA 0.706 5.026 4.320 0.001 0.000 0.284 83 A C 0.103 177.688 177.584 0.002 0.000 1.115 83 A CA 0.348 52.383 52.037 -0.002 0.000 0.812 83 A CB 1.297 20.305 19.000 0.013 0.000 1.064 83 A HN 2.017 nan 8.150 nan 0.000 0.489 84 L N 1.576 122.803 121.223 0.007 0.000 2.292 84 L HA 0.400 4.741 4.340 0.001 0.000 0.284 84 L C -0.574 176.339 176.870 0.072 0.000 1.065 84 L CA -0.121 54.722 54.840 0.006 0.000 0.806 84 L CB 0.594 42.639 42.059 -0.024 0.000 1.175 84 L HN 0.651 nan 8.230 nan 0.000 0.431 85 N N 3.873 122.643 118.700 0.117 0.000 2.437 85 N HA 0.356 5.096 4.740 0.001 0.000 0.243 85 N C -1.139 174.516 175.510 0.241 0.000 1.041 85 N CA -0.347 52.875 53.050 0.287 0.000 0.940 85 N CB 1.330 39.995 38.487 0.297 0.000 1.133 85 N HN 0.374 nan 8.380 nan 0.000 0.506 86 V N 3.638 123.679 119.914 0.212 0.000 2.432 86 V HA 0.366 4.486 4.120 0.001 0.000 0.275 86 V C 0.270 176.379 176.094 0.024 0.000 1.043 86 V CA -0.573 61.720 62.300 -0.011 0.000 0.925 86 V CB 0.460 32.212 31.823 -0.117 0.000 0.985 86 V HN 0.518 nan 8.190 nan 0.000 0.466 87 I N 5.587 126.078 120.570 -0.132 0.000 2.355 87 I HA 0.459 4.630 4.170 0.001 0.000 0.288 87 I C -0.642 175.355 176.117 -0.200 0.000 0.999 87 I CA -0.075 61.200 61.300 -0.042 0.000 1.163 87 I CB 1.085 39.069 38.000 -0.025 0.000 1.316 87 I HN 0.372 nan 8.210 nan 0.000 0.454 88 F N 5.134 125.144 119.950 0.099 0.000 2.422 88 F HA 0.574 5.101 4.527 0.001 0.000 0.333 88 F C 0.462 176.340 175.800 0.130 0.000 1.095 88 F CA -0.206 57.837 58.000 0.072 0.000 1.038 88 F CB 1.109 40.143 39.000 0.056 0.000 1.156 88 F HN 0.584 nan 8.300 nan 0.000 0.483 92 L N -0.514 120.852 121.223 0.239 0.000 2.242 92 L HA 0.627 4.968 4.340 0.001 0.000 0.261 92 L C -0.133 176.837 176.870 0.166 0.000 1.052 92 L CA -1.097 53.856 54.840 0.189 0.000 0.972 92 L CB 1.531 43.681 42.059 0.150 0.000 1.562 92 L HN -0.083 nan 8.230 nan 0.000 0.509 93 S N 1.046 116.825 115.700 0.132 0.000 3.919 93 S HA 0.223 4.694 4.470 0.001 0.000 0.245 93 S C -0.472 174.192 174.600 0.106 0.000 1.344 93 S CA -0.356 57.920 58.200 0.126 0.000 0.896 93 S CB -0.582 62.677 63.200 0.098 0.000 1.557 93 S HN 0.303 nan 8.310 nan 0.000 0.468 94 Q N 0.937 120.803 119.800 0.110 0.000 2.297 94 Q HA 0.322 4.663 4.340 0.001 0.000 0.268 94 Q C 0.917 176.946 176.000 0.048 0.000 1.045 94 Q CA -0.749 55.096 55.803 0.070 0.000 0.861 94 Q CB 1.034 29.807 28.738 0.059 0.000 1.344 94 Q HN 0.442 nan 8.270 nan 0.000 0.452 95 Q N 1.001 120.809 119.800 0.014 0.000 2.291 95 Q HA -0.153 4.187 4.340 0.001 0.000 0.206 95 Q C 1.350 177.296 176.000 -0.089 0.000 0.976 95 Q CA 1.273 57.072 55.803 -0.007 0.000 0.875 95 Q CB 0.282 29.016 28.738 -0.007 0.000 0.927 95 Q HN 0.483 nan 8.270 nan 0.000 0.450 96 R N -0.681 119.714 120.500 -0.175 0.000 2.189 96 R HA -0.068 4.273 4.340 0.001 0.000 0.223 96 R C 2.141 178.268 176.300 -0.287 0.000 1.092 96 R CA 0.831 56.665 56.100 -0.444 0.000 0.989 96 R CB -0.235 29.735 30.300 -0.549 0.000 0.876 96 R HN 0.356 nan 8.270 nan 0.000 0.457 97 G N 2.356 111.110 108.800 -0.077 0.000 2.484 97 G HA2 -0.189 3.772 3.960 0.001 0.000 0.215 97 G HA3 -0.189 3.772 3.960 0.001 0.000 0.215 97 G C -0.823 174.049 174.900 -0.048 0.000 1.219 97 G CA 0.430 45.539 45.100 0.015 0.000 0.791 97 G HN 0.266 nan 8.290 nan 0.000 0.550 98 P HA 0.006 nan 4.420 nan 0.000 0.221 98 P C 1.887 179.142 177.300 -0.075 0.000 1.150 98 P CA 1.326 64.406 63.100 -0.032 0.000 0.800 98 P CB -0.004 31.757 31.700 0.102 0.000 0.787 99 S N 0.389 116.047 115.700 -0.069 0.000 2.383 99 S HA -0.064 4.407 4.470 0.001 0.000 0.227 99 S C 2.209 176.827 174.600 0.030 0.000 1.026 99 S CA 1.300 59.495 58.200 -0.008 0.000 0.981 99 S CB -0.851 62.343 63.200 -0.010 0.000 0.818 99 S HN 0.196 nan 8.310 nan 0.000 0.472 100 A N 1.583 124.368 122.820 -0.059 0.000 1.898 100 A HA 0.166 4.487 4.320 0.001 0.000 0.216 100 A C 2.352 179.551 177.584 -0.642 0.000 1.181 100 A CA 1.574 53.531 52.037 -0.133 0.000 0.620 100 A CB -1.038 17.893 19.000 -0.115 0.000 0.819 100 A HN 0.502 nan 8.150 nan 0.000 0.442 101 A N -0.943 121.372 122.820 -0.842 0.000 1.933 101 A HA -0.118 4.202 4.320 0.001 0.000 0.218 101 A C 2.133 179.544 177.584 -0.288 0.000 1.175 101 A CA 1.936 53.493 52.037 -0.800 0.000 0.628 101 A CB -0.457 18.319 19.000 -0.374 0.000 0.814 101 A HN 0.414 nan 8.150 nan 0.000 0.444 102 M N -0.537 118.968 119.600 -0.160 0.000 2.229 102 M HA 0.002 4.482 4.480 0.001 0.000 0.264 102 M C 2.089 178.380 176.300 -0.016 0.000 1.063 102 M CA 1.043 56.319 55.300 -0.041 0.000 1.114 102 M CB -1.289 31.311 32.600 -0.000 0.000 1.387 102 M HN 0.404 nan 8.290 nan 0.000 0.420 103 L N -0.519 120.679 121.223 -0.041 0.000 2.046 103 L HA -0.228 4.112 4.340 0.001 0.000 0.208 103 L C 2.444 179.316 176.870 0.002 0.000 1.077 103 L CA 0.802 55.635 54.840 -0.012 0.000 0.747 103 L CB -0.690 41.358 42.059 -0.017 0.000 0.896 103 L HN 0.240 nan 8.230 nan 0.000 0.432 104 L N -0.419 120.793 121.223 -0.018 0.000 2.027 104 L HA -0.192 4.149 4.340 0.001 0.000 0.206 104 L C 2.312 179.232 176.870 0.084 0.000 1.074 104 L CA 1.472 56.347 54.840 0.059 0.000 0.745 104 L CB -0.502 41.652 42.059 0.159 0.000 0.898 104 L HN 0.098 nan 8.230 nan 0.000 0.433 105 L N -0.189 121.077 121.223 0.071 0.000 2.012 105 L HA -0.195 4.146 4.340 0.001 0.000 0.210 105 L C 2.528 179.540 176.870 0.237 0.000 1.073 105 L CA 1.746 56.650 54.840 0.107 0.000 0.748 105 L CB -0.786 41.314 42.059 0.068 0.000 0.891 105 L HN 0.243 nan 8.230 nan 0.000 0.431 106 R N -0.368 120.247 120.500 0.191 0.000 2.237 106 R HA 0.015 4.356 4.340 0.001 0.000 0.219 106 R C 2.228 178.587 176.300 0.098 0.000 1.080 106 R CA 1.039 57.235 56.100 0.161 0.000 0.995 106 R CB -1.050 29.280 30.300 0.050 0.000 0.875 106 R HN 0.703 nan 8.270 nan 0.000 0.462 107 S N -0.640 115.124 115.700 0.106 0.000 2.575 107 S HA 0.151 4.622 4.470 0.001 0.000 0.215 107 S C 0.886 175.551 174.600 0.107 0.000 0.966 107 S CA -0.299 57.946 58.200 0.076 0.000 0.911 107 S CB 0.015 63.248 63.200 0.055 0.000 0.780 107 S HN 0.054 nan 8.310 nan 0.000 0.514 108 L N 2.388 123.718 121.223 0.177 0.000 2.350 108 L HA 0.447 4.787 4.340 0.001 0.000 0.275 108 L C 0.051 177.058 176.870 0.228 0.000 1.099 108 L CA -0.742 54.198 54.840 0.167 0.000 0.808 108 L CB 0.597 42.731 42.059 0.125 0.000 1.149 108 L HN 0.175 nan 8.230 nan 0.000 0.442 109 D N 0.194 120.682 120.400 0.146 0.000 2.354 109 D HA 0.047 4.688 4.640 0.001 0.000 0.247 109 D C 1.234 177.628 176.300 0.157 0.000 1.138 109 D CA 0.086 54.173 54.000 0.146 0.000 0.958 109 D CB 1.495 42.345 40.800 0.083 0.000 1.144 109 D HN 0.683 nan 8.370 nan 0.000 0.458 110 T N -1.683 112.968 114.554 0.161 0.000 2.849 110 T HA -0.144 4.206 4.350 0.001 0.000 0.270 110 T C 1.658 176.383 174.700 0.042 0.000 1.066 110 T CA 1.171 63.336 62.100 0.109 0.000 1.130 110 T CB -0.070 68.862 68.868 0.106 0.000 0.864 110 T HN 0.389 nan 8.240 nan 0.000 0.481 111 A N 1.677 124.524 122.820 0.044 0.000 2.016 111 A HA 0.093 4.414 4.320 0.001 0.000 0.217 111 A C 2.127 179.721 177.584 0.016 0.000 1.162 111 A CA 0.925 52.977 52.037 0.024 0.000 0.662 111 A CB -0.308 18.708 19.000 0.026 0.000 0.812 111 A HN 0.679 nan 8.150 nan 0.000 0.450 112 E N -0.190 120.025 120.200 0.026 0.000 2.447 112 E HA 0.147 4.497 4.350 0.001 0.000 0.195 112 E C 1.473 178.072 176.600 -0.003 0.000 1.028 112 E CA -0.162 56.250 56.400 0.019 0.000 0.876 112 E CB -0.058 29.665 29.700 0.038 0.000 0.885 112 E HN 0.544 nan 8.360 nan 0.000 0.500 113 L N 1.221 122.427 121.223 -0.028 0.000 2.127 113 L HA -0.175 4.166 4.340 0.001 0.000 0.211 113 L C 2.428 179.259 176.870 -0.067 0.000 1.089 113 L CA 1.476 56.263 54.840 -0.089 0.000 0.757 113 L CB -0.383 41.572 42.059 -0.174 0.000 0.899 113 L HN 0.230 nan 8.230 nan 0.000 0.434 114 S N -1.303 114.372 115.700 -0.042 0.000 2.562 114 S HA -0.014 4.456 4.470 0.001 0.000 0.221 114 S C 1.820 176.409 174.600 -0.018 0.000 0.975 114 S CA -0.050 58.131 58.200 -0.032 0.000 0.918 114 S CB -0.119 63.067 63.200 -0.024 0.000 0.772 114 S HN 0.377 nan 8.310 nan 0.000 0.531 115 R N -0.289 120.204 120.500 -0.012 0.000 2.275 115 R HA 0.267 4.608 4.340 0.001 0.000 0.199 115 R C -0.195 176.107 176.300 0.003 0.000 0.989 115 R CA 0.198 56.295 56.100 -0.005 0.000 1.016 115 R CB -0.122 30.177 30.300 -0.002 0.000 0.918 115 R HN 0.404 nan 8.270 nan 0.000 0.473 116 C N -0.205 119.099 119.300 0.006 0.000 2.889 116 C HA 0.537 4.998 4.460 0.001 0.000 0.307 116 C C -0.418 174.587 174.990 0.024 0.000 1.251 116 C CA -1.002 58.032 59.018 0.027 0.000 1.593 116 C CB 2.391 30.154 27.740 0.039 0.000 2.104 116 C HN 0.309 nan 8.230 nan 0.000 0.476 117 R N 1.265 121.806 120.500 0.067 0.000 2.561 117 R HA 0.712 5.053 4.340 0.001 0.000 0.297 117 R C -1.632 174.699 176.300 0.051 0.000 0.969 117 R CA -0.478 55.636 56.100 0.023 0.000 0.879 117 R CB 1.352 31.729 30.300 0.127 0.000 1.178 117 R HN 0.569 nan 8.270 nan 0.000 0.445 118 L N 2.776 123.942 121.223 -0.095 0.000 2.307 118 L HA 0.558 4.899 4.340 0.001 0.000 0.284 118 L C -0.957 175.823 176.870 -0.150 0.000 1.023 118 L CA -0.624 54.237 54.840 0.034 0.000 0.810 118 L CB 0.853 42.966 42.059 0.090 0.000 1.231 118 L HN 0.458 nan 8.230 nan 0.000 0.423 119 W N 2.308 123.667 121.300 0.100 0.000 2.882 119 W HA 0.699 5.360 4.660 0.001 0.000 0.345 119 W C -0.971 175.541 176.519 -0.012 0.000 1.125 119 W CA -0.674 56.671 57.345 0.001 0.000 1.167 119 W CB 1.716 31.188 29.460 0.020 0.000 1.431 119 W HN -0.040 nan 8.180 nan 0.000 0.543 120 V N 2.989 122.929 119.914 0.044 0.000 2.588 120 V HA 0.336 4.456 4.120 0.001 0.000 0.304 120 V C -0.870 175.263 176.094 0.065 0.000 1.042 120 V CA -1.127 61.160 62.300 -0.022 0.000 0.877 120 V CB 1.623 33.221 31.823 -0.375 0.000 0.996 120 V HN 0.395 nan 8.190 nan 0.000 0.425 121 L N 6.178 127.486 121.223 0.141 0.000 2.325 121 L HA 0.420 4.760 4.340 0.001 0.000 0.284 121 L C 0.699 177.672 176.870 0.172 0.000 1.089 121 L CA 0.302 55.211 54.840 0.115 0.000 0.836 121 L CB 0.202 42.299 42.059 0.063 0.000 1.184 121 L HN 0.555 nan 8.230 nan 0.000 0.444 122 R N 4.503 125.121 120.500 0.196 0.000 2.484 122 R HA 0.322 4.662 4.340 0.001 0.000 0.293 122 R C 1.104 177.487 176.300 0.138 0.000 1.023 122 R CA 0.780 57.004 56.100 0.207 0.000 1.037 122 R CB 0.135 30.545 30.300 0.182 0.000 0.951 122 R HN 1.034 nan 8.270 nan 0.000 0.418 123 G N 1.591 110.475 108.800 0.139 0.000 2.213 123 G HA2 -0.247 3.714 3.960 0.001 0.000 0.236 123 G HA3 -0.247 3.714 3.960 0.001 0.000 0.236 123 G C 0.612 175.593 174.900 0.134 0.000 0.991 123 G CA -0.009 45.157 45.100 0.110 0.000 0.629 123 G HN 1.224 nan 8.290 nan 0.000 0.517 124 G N -0.918 107.979 108.800 0.162 0.000 2.692 124 G HA2 -0.003 3.957 3.960 0.001 0.000 0.248 124 G HA3 -0.003 3.957 3.960 0.001 0.000 0.248 124 G C 0.559 175.542 174.900 0.137 0.000 1.340 124 G CA 0.378 45.604 45.100 0.211 0.000 0.896 124 G HN 1.414 nan 8.290 nan 0.000 0.570 125 F N 1.078 121.064 119.950 0.060 0.000 2.293 125 F HA 0.042 4.570 4.527 0.000 0.000 0.300 125 F C 2.871 178.725 175.800 0.091 0.000 1.086 125 F CA 2.249 60.261 58.000 0.021 0.000 1.375 125 F CB -0.355 38.729 39.000 0.139 0.000 1.045 125 F HN 0.553 nan 8.300 nan 0.000 0.516 126 S N 0.098 115.910 115.700 0.187 0.000 2.359 126 S HA -0.236 4.235 4.470 0.001 0.000 0.224 126 S C 2.453 176.996 174.600 -0.094 0.000 1.035 126 S CA 1.414 59.693 58.200 0.131 0.000 1.018 126 S CB -0.403 62.985 63.200 0.313 0.000 0.876 126 S HN 0.461 nan 8.310 nan 0.000 0.448 127 R N -0.441 120.032 120.500 -0.044 0.000 2.090 127 R HA -0.071 4.270 4.340 0.001 0.000 0.228 127 R C 2.315 178.488 176.300 -0.210 0.000 1.110 127 R CA 1.254 57.294 56.100 -0.100 0.000 0.973 127 R CB -0.620 29.662 30.300 -0.030 0.000 0.869 127 R HN 0.708 nan 8.270 nan 0.000 0.440 128 W N 2.590 123.655 121.300 -0.392 0.000 2.317 128 W HA -0.318 4.343 4.660 0.000 0.000 0.318 128 W C 1.794 177.931 176.519 -0.636 0.000 1.227 128 W CA 2.373 59.448 57.345 -0.449 0.000 1.269 128 W CB -0.220 28.939 29.460 -0.501 0.000 1.155 128 W HN 0.238 nan 8.180 nan 0.000 0.484 129 Q N 1.105 120.390 119.800 -0.858 0.000 2.226 129 Q HA -0.190 4.151 4.340 0.001 0.000 0.204 129 Q C 1.997 177.548 176.000 -0.748 0.000 0.975 129 Q CA 2.796 57.991 55.803 -1.014 0.000 0.866 129 Q CB -1.493 26.421 28.738 -1.374 0.000 0.915 129 Q HN 0.187 nan 8.270 nan 0.000 0.440 130 S N -0.996 114.366 115.700 -0.563 0.000 2.474 130 S HA -0.039 4.431 4.470 0.001 0.000 0.235 130 S C 1.598 175.905 174.600 -0.489 0.000 0.997 130 S CA 0.870 58.831 58.200 -0.400 0.000 0.949 130 S CB -0.210 62.830 63.200 -0.267 0.000 0.766 130 S HN 0.244 nan 8.310 nan 0.000 0.517 131 V N -1.140 118.346 119.914 -0.714 0.000 3.013 131 V HA 0.281 4.401 4.120 0.001 0.000 0.238 131 V C 1.061 176.471 176.094 -1.140 0.000 1.161 131 V CA 0.419 62.142 62.300 -0.963 0.000 1.170 131 V CB -0.454 30.593 31.823 -1.292 0.000 0.917 131 V HN 0.553 nan 8.190 nan 0.000 0.478 132 Y N 0.531 120.300 120.300 -0.885 0.000 2.557 132 Y HA 0.448 4.999 4.550 0.001 0.000 0.247 132 Y C 2.182 177.642 175.900 -0.734 0.000 1.164 132 Y CA 0.283 57.872 58.100 -0.851 0.000 1.218 132 Y CB 0.192 37.926 38.460 -1.211 0.000 1.210 132 Y HN 0.193 nan 8.280 nan 0.000 0.529 133 G N 1.318 109.659 108.800 -0.765 0.000 2.513 133 G HA2 -0.336 3.625 3.960 0.001 0.000 0.219 133 G HA3 -0.336 3.625 3.960 0.001 0.000 0.219 133 G C 1.313 175.613 174.900 -0.999 0.000 1.160 133 G CA 1.705 46.098 45.100 -1.179 0.000 0.767 133 G HN 0.507 nan 8.290 nan 0.000 0.571 134 D N 0.170 120.274 120.400 -0.493 0.000 2.328 134 D HA 0.004 4.644 4.640 0.001 0.000 0.226 134 D C -0.099 176.144 176.300 -0.094 0.000 1.066 134 D CA -0.173 53.728 54.000 -0.165 0.000 0.861 134 D CB -0.069 40.705 40.800 -0.044 0.000 0.912 134 D HN 0.146 nan 8.370 nan 0.000 0.521 135 D N 1.499 121.828 120.400 -0.120 0.000 2.441 135 D HA 0.039 4.679 4.640 0.001 0.000 0.221 135 D C 0.809 177.115 176.300 0.010 0.000 1.156 135 D CA -0.229 53.752 54.000 -0.031 0.000 0.896 135 D CB 0.862 41.662 40.800 0.000 0.000 1.028 135 D HN 0.091 nan 8.370 nan 0.000 0.509 136 E N 1.075 121.289 120.200 0.023 0.000 2.267 136 E HA -0.198 4.153 4.350 0.001 0.000 0.197 136 E C 1.707 178.336 176.600 0.048 0.000 0.998 136 E CA 1.126 57.550 56.400 0.041 0.000 0.830 136 E CB 0.087 29.811 29.700 0.040 0.000 0.751 136 E HN 0.495 nan 8.360 nan 0.000 0.491 137 S N 0.130 115.857 115.700 0.044 0.000 2.489 137 S HA -0.052 4.418 4.470 0.001 0.000 0.228 137 S C 1.914 176.548 174.600 0.058 0.000 0.995 137 S CA 0.794 59.018 58.200 0.040 0.000 0.934 137 S CB 0.190 63.403 63.200 0.022 0.000 0.771 137 S HN 0.258 nan 8.310 nan 0.000 0.522 138 V N -3.277 116.696 119.914 0.099 0.000 3.485 138 V HA 0.431 4.552 4.120 0.001 0.000 0.280 138 V C 0.125 176.387 176.094 0.280 0.000 1.495 138 V CA 0.006 62.417 62.300 0.186 0.000 1.018 138 V CB 0.072 32.048 31.823 0.255 0.000 0.818 138 V HN 0.294 nan 8.190 nan 0.000 0.436 139 T N 2.209 116.888 114.554 0.209 0.000 2.824 139 T HA 0.867 5.217 4.350 0.001 0.000 0.282 139 T C -0.284 174.452 174.700 0.059 0.000 0.993 139 T CA 0.349 62.572 62.100 0.205 0.000 0.967 139 T CB 1.676 70.651 68.868 0.179 0.000 0.960 139 T HN 0.736 nan 8.240 nan 0.000 0.441 140 A N 1.314 124.078 122.820 -0.093 0.000 2.355 140 A HA 0.819 5.139 4.320 0.001 0.000 0.324 140 A C 1.071 178.436 177.584 -0.365 0.000 1.117 140 A CA -0.189 51.722 52.037 -0.210 0.000 0.785 140 A CB 0.592 19.470 19.000 -0.204 0.000 1.254 140 A HN 1.571 nan 8.150 nan 0.000 0.453 141 G N -0.396 108.340 108.800 -0.107 0.000 2.225 141 G HA2 -0.264 3.696 3.960 0.001 0.000 0.267 141 G HA3 -0.264 3.696 3.960 0.001 0.000 0.267 141 G C 0.015 174.968 174.900 0.088 0.000 1.024 141 G CA 0.841 45.932 45.100 -0.014 0.000 0.784 141 G HN 1.499 nan 8.290 nan 0.000 0.507 142 Y N -0.059 120.245 120.300 0.007 0.000 2.442 142 Y HA 0.502 5.053 4.550 0.002 0.000 0.330 142 Y C 0.585 176.562 175.900 0.129 0.000 1.129 142 Y CA -0.707 57.451 58.100 0.097 0.000 1.365 142 Y CB 0.466 38.970 38.460 0.073 0.000 1.233 142 Y HN 0.159 nan 8.280 nan 0.000 0.529 143 L N 9.980 131.043 121.223 -0.266 0.000 2.356 143 L HA 0.279 4.620 4.340 0.001 0.000 0.264 143 L C -1.837 174.810 176.870 -0.371 0.000 1.029 143 L CA -1.767 52.945 54.840 -0.213 0.000 0.897 143 L CB 1.353 43.394 42.059 -0.029 0.000 1.256 143 L HN 0.548 nan 8.230 nan 0.000 0.444 144 P HA -0.216 nan 4.420 nan 0.000 0.216 144 P C 1.075 178.357 177.300 -0.030 0.000 1.154 144 P CA 1.203 64.137 63.100 -0.277 0.000 0.865 144 P CB 0.345 31.998 31.700 -0.079 0.000 0.789 145 D N -0.743 119.635 120.400 -0.037 0.000 2.116 145 D HA -0.144 4.496 4.640 0.001 0.000 0.193 145 D C 1.897 178.182 176.300 -0.025 0.000 0.998 145 D CA 1.126 55.117 54.000 -0.015 0.000 0.836 145 D CB -0.391 40.395 40.800 -0.024 0.000 0.951 145 D HN 0.163 nan 8.370 nan 0.000 0.449 146 L N -0.904 120.279 121.223 -0.068 0.000 2.191 146 L HA -0.136 4.204 4.340 0.001 0.000 0.212 146 L C 1.784 178.465 176.870 -0.316 0.000 1.103 146 L CA 0.696 55.408 54.840 -0.214 0.000 0.769 146 L CB -0.329 41.536 42.059 -0.324 0.000 0.908 146 L HN 0.159 nan 8.230 nan 0.000 0.438 147 W N -0.260 121.016 121.300 -0.039 0.000 3.278 147 W HA 0.163 4.824 4.660 0.001 0.000 0.308 147 W C 1.551 178.077 176.519 0.013 0.000 1.253 147 W CA -0.478 56.878 57.345 0.017 0.000 1.759 147 W CB -0.428 29.076 29.460 0.075 0.000 1.093 147 W HN -0.131 nan 8.180 nan 0.000 0.648 148 R N 1.336 121.918 120.500 0.138 0.000 2.484 148 R HA 0.448 4.789 4.340 0.001 0.000 0.293 148 R C 1.102 177.439 176.300 0.060 0.000 1.023 148 R CA 0.735 56.888 56.100 0.089 0.000 1.037 148 R CB -0.265 30.062 30.300 0.046 0.000 0.951 148 R HN 0.267 nan 8.270 nan 0.000 0.418 149 A N 2.581 125.440 122.820 0.064 0.000 1.840 149 A HA 0.359 4.680 4.320 0.001 0.000 0.214 149 A C 1.775 179.373 177.584 0.023 0.000 1.198 149 A CA 1.493 53.557 52.037 0.044 0.000 0.608 149 A CB -0.072 18.955 19.000 0.045 0.000 0.839 149 A HN 1.715 nan 8.150 nan 0.000 0.443 150 A N -0.572 122.261 122.820 0.021 0.000 3.173 150 A HA 0.704 5.024 4.320 0.001 0.000 0.304 150 A C 0.743 178.333 177.584 0.010 0.000 1.318 150 A CA 0.321 52.365 52.037 0.012 0.000 1.069 150 A CB -0.922 18.084 19.000 0.010 0.000 1.147 150 A HN 0.817 nan 8.150 nan 0.000 0.547 151 A N 1.113 123.937 122.820 0.007 0.000 3.155 151 A HA 0.810 5.131 4.320 0.001 0.000 0.170 151 A C 1.285 178.869 177.584 -0.000 0.000 2.084 151 A CA 0.336 52.375 52.037 0.003 0.000 1.019 151 A CB -0.857 18.142 19.000 -0.002 0.000 1.912 151 A HN 1.541 nan 8.150 nan 0.000 0.816 152 A N 0.000 122.818 122.820 -0.004 0.000 2.254 152 A HA 0.000 4.320 4.320 0.001 0.000 0.244 152 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 152 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 152 A HN 0.000 nan 8.150 nan 0.000 0.486