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 2qn4_1_B DATA FIRST_RESID 1 DATA SEQUENCE APPPVYDTEG HELSADGSYY VLPASPGHGG GLTMAPRVLP cPLLVAQETD DATA SEQUENCE ERRKGFPVRF TPWGGAAAPE DRTIRVSTDV RIRFNAATIc VQSTEWHVGX DATA SEQUENCE XXXXXXRRVV TGPLXXXXXX GRENAFRVEK YGGGYKLVSc RDScQDLGVS DATA SEQUENCE RDGARAWLGA SQPPHVVVFK KA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 2 P HA 0.471 nan 4.420 nan 0.000 0.271 2 P C -2.593 174.702 177.300 -0.009 0.000 1.233 2 P CA -0.628 62.470 63.100 -0.004 0.000 0.789 2 P CB -0.334 31.359 31.700 -0.011 0.000 0.951 3 P HA 0.122 nan 4.420 nan 0.000 0.267 3 P C -2.387 174.867 177.300 -0.077 0.000 1.200 3 P CA -0.784 62.327 63.100 0.019 0.000 0.772 3 P CB -0.810 30.946 31.700 0.094 0.000 0.855 4 P HA 0.028 nan 4.420 nan 0.000 0.272 4 P C -0.547 176.414 177.300 -0.564 0.000 1.230 4 P CA 0.042 62.896 63.100 -0.411 0.000 0.788 4 P CB 0.338 31.705 31.700 -0.554 0.000 0.949 5 V N 2.366 121.925 119.914 -0.593 0.000 2.607 5 V HA 0.180 4.301 4.120 0.001 0.000 0.289 5 V C -0.244 175.433 176.094 -0.695 0.000 1.053 5 V CA 0.140 62.060 62.300 -0.633 0.000 0.996 5 V CB -0.245 31.035 31.823 -0.906 0.000 0.995 5 V HN 0.382 nan 8.190 nan 0.000 0.476 6 Y N 1.862 122.127 120.300 -0.057 0.000 2.429 6 Y HA 0.486 5.037 4.550 0.001 0.000 0.342 6 Y C 0.308 176.263 175.900 0.092 0.000 1.004 6 Y CA -1.399 56.724 58.100 0.038 0.000 1.075 6 Y CB 1.249 39.782 38.460 0.121 0.000 1.214 6 Y HN 0.818 nan 8.280 nan 0.000 0.455 7 D N -1.462 119.089 120.400 0.252 0.000 2.433 7 D HA 0.072 4.713 4.640 0.001 0.000 0.255 7 D C 1.149 177.604 176.300 0.259 0.000 1.226 7 D CA -0.195 53.977 54.000 0.287 0.000 1.015 7 D CB 0.283 41.312 40.800 0.381 0.000 1.091 7 D HN 0.599 nan 8.370 nan 0.000 0.527 8 T N -2.866 111.837 114.554 0.247 0.000 2.929 8 T HA -0.141 4.210 4.350 0.001 0.000 0.271 8 T C 1.063 175.821 174.700 0.096 0.000 1.085 8 T CA 1.154 63.350 62.100 0.161 0.000 1.125 8 T CB -0.422 68.537 68.868 0.152 0.000 0.874 8 T HN 0.537 nan 8.240 nan 0.000 0.494 9 E N 0.648 120.903 120.200 0.091 0.000 2.463 9 E HA 0.400 4.751 4.350 0.001 0.000 0.193 9 E C 1.417 177.851 176.600 -0.277 0.000 1.041 9 E CA 0.119 56.501 56.400 -0.031 0.000 0.879 9 E CB -0.033 29.719 29.700 0.086 0.000 0.997 9 E HN 0.604 nan 8.360 nan 0.000 0.478 10 G N 1.640 110.361 108.800 -0.131 0.000 2.148 10 G HA2 -0.250 3.711 3.960 0.001 0.000 0.254 10 G HA3 -0.250 3.711 3.960 0.001 0.000 0.254 10 G C -0.130 174.726 174.900 -0.074 0.000 0.981 10 G CA -0.059 44.953 45.100 -0.147 0.000 0.670 10 G HN 0.342 nan 8.290 nan 0.000 0.528 11 H N 0.737 119.949 119.070 0.237 0.000 2.467 11 H HA 0.397 4.953 4.556 0.001 0.000 0.331 11 H C 0.639 176.113 175.328 0.243 0.000 1.120 11 H CA -0.584 55.604 56.048 0.234 0.000 1.270 11 H CB 0.863 30.727 29.762 0.169 0.000 1.466 11 H HN 0.477 nan 8.280 nan 0.000 0.504 12 E N 1.537 121.909 120.200 0.287 0.000 2.502 12 E HA -0.047 4.304 4.350 0.001 0.000 0.261 12 E C -0.156 176.412 176.600 -0.053 0.000 0.974 12 E CA -0.226 56.150 56.400 -0.041 0.000 0.936 12 E CB 0.589 30.246 29.700 -0.072 0.000 0.926 12 E HN 0.174 nan 8.360 nan 0.000 0.459 13 L N 2.905 123.959 121.223 -0.282 0.000 2.453 13 L HA 0.035 4.376 4.340 0.001 0.000 0.272 13 L C 0.383 177.141 176.870 -0.187 0.000 1.182 13 L CA 0.757 55.372 54.840 -0.376 0.000 0.858 13 L CB 0.784 42.333 42.059 -0.850 0.000 1.120 13 L HN 0.521 nan 8.230 nan 0.000 0.474 14 S N 1.723 117.436 115.700 0.020 0.000 2.568 14 S HA 0.709 5.180 4.470 0.001 0.000 0.293 14 S C 0.800 175.453 174.600 0.089 0.000 1.089 14 S CA -0.298 57.918 58.200 0.027 0.000 0.945 14 S CB 1.651 64.880 63.200 0.047 0.000 1.077 14 S HN 0.697 nan 8.310 nan 0.000 0.485 15 A N 1.061 123.903 122.820 0.038 0.000 2.032 15 A HA -0.099 4.221 4.320 0.001 0.000 0.221 15 A C 1.460 179.078 177.584 0.057 0.000 1.165 15 A CA 1.865 53.935 52.037 0.055 0.000 0.645 15 A CB -0.855 18.157 19.000 0.019 0.000 0.807 15 A HN 0.854 nan 8.150 nan 0.000 0.453 16 D N -0.481 119.947 120.400 0.047 0.000 2.323 16 D HA 0.108 4.749 4.640 0.001 0.000 0.209 16 D C 1.160 177.460 176.300 0.001 0.000 0.973 16 D CA 0.949 54.959 54.000 0.017 0.000 0.874 16 D CB -0.172 40.630 40.800 0.005 0.000 0.930 16 D HN 0.414 nan 8.370 nan 0.000 0.521 17 G N -0.507 108.319 108.800 0.043 0.000 2.502 17 G HA2 0.441 4.401 3.960 0.001 0.000 0.305 17 G HA3 0.441 4.401 3.960 0.001 0.000 0.305 17 G C -0.409 174.345 174.900 -0.244 0.000 1.190 17 G CA -0.237 44.777 45.100 -0.144 0.000 0.933 17 G HN -0.045 nan 8.290 nan 0.000 0.503 18 S N -0.882 114.494 115.700 -0.540 0.000 2.513 18 S HA 0.651 5.122 4.470 0.001 0.000 0.299 18 S C -1.636 172.528 174.600 -0.726 0.000 1.087 18 S CA -0.243 57.707 58.200 -0.416 0.000 1.012 18 S CB 1.159 64.199 63.200 -0.267 0.000 1.044 18 S HN 0.444 nan 8.310 nan 0.000 0.485 19 Y N 0.927 121.194 120.300 -0.054 0.000 2.386 19 Y HA 0.403 4.954 4.550 0.001 0.000 0.334 19 Y C -0.753 175.192 175.900 0.074 0.000 1.002 19 Y CA -1.078 57.060 58.100 0.064 0.000 1.068 19 Y CB 0.706 39.320 38.460 0.256 0.000 1.203 19 Y HN 0.559 nan 8.280 nan 0.000 0.443 20 Y N 1.478 121.989 120.300 0.352 0.000 2.480 20 Y HA 0.305 4.856 4.550 0.001 0.000 0.338 20 Y C 0.239 176.358 175.900 0.366 0.000 1.220 20 Y CA -0.481 57.810 58.100 0.318 0.000 1.430 20 Y CB 0.441 39.029 38.460 0.213 0.000 1.311 20 Y HN 0.268 nan 8.280 nan 0.000 0.575 21 V N 5.841 126.055 119.914 0.499 0.000 2.275 21 V HA 0.298 4.419 4.120 0.001 0.000 0.272 21 V C -0.219 176.027 176.094 0.254 0.000 1.028 21 V CA -0.634 61.889 62.300 0.372 0.000 0.810 21 V CB -0.150 31.945 31.823 0.455 0.000 1.043 21 V HN 0.551 nan 8.190 nan 0.000 0.453 22 L N 5.721 127.023 121.223 0.131 0.000 2.334 22 L HA 0.621 4.962 4.340 0.001 0.000 0.272 22 L C -2.453 174.412 176.870 -0.008 0.000 1.020 22 L CA -2.206 52.692 54.840 0.096 0.000 0.812 22 L CB 2.231 44.340 42.059 0.083 0.000 1.264 22 L HN 0.314 nan 8.230 nan 0.000 0.439 23 P HA 0.045 nan 4.420 nan 0.000 0.269 23 P C -0.093 177.118 177.300 -0.148 0.000 1.215 23 P CA -0.100 62.912 63.100 -0.146 0.000 0.780 23 P CB 0.839 32.527 31.700 -0.020 0.000 0.898 24 A N 1.498 124.180 122.820 -0.231 0.000 2.066 24 A HA 0.043 4.364 4.320 0.001 0.000 0.218 24 A C 0.778 178.281 177.584 -0.134 0.000 1.157 24 A CA 1.424 53.360 52.037 -0.167 0.000 0.670 24 A CB -0.308 18.585 19.000 -0.178 0.000 0.804 24 A HN 0.514 nan 8.150 nan 0.000 0.453 25 S N -0.570 115.027 115.700 -0.171 0.000 2.570 25 S HA 0.596 5.067 4.470 0.001 0.000 0.286 25 S C -2.952 171.699 174.600 0.085 0.000 1.099 25 S CA -1.128 57.039 58.200 -0.055 0.000 0.913 25 S CB 1.825 64.984 63.200 -0.068 0.000 1.085 25 S HN 0.069 nan 8.310 nan 0.000 0.480 26 P HA 0.346 nan 4.420 nan 0.000 0.272 26 P C 0.718 178.129 177.300 0.186 0.000 1.230 26 P CA 0.432 63.603 63.100 0.118 0.000 0.788 26 P CB 0.173 31.909 31.700 0.059 0.000 0.949 27 G N 0.323 109.182 108.800 0.098 0.000 2.136 27 G HA2 -0.250 3.711 3.960 0.001 0.000 0.242 27 G HA3 -0.250 3.711 3.960 0.001 0.000 0.242 27 G C 0.289 175.119 174.900 -0.118 0.000 0.989 27 G CA 0.184 45.280 45.100 -0.008 0.000 0.682 27 G HN 0.681 nan 8.290 nan 0.000 0.522 28 H N -0.386 118.705 119.070 0.035 0.000 2.662 28 H HA 0.501 5.058 4.556 0.001 0.000 0.268 28 H C 1.369 176.756 175.328 0.098 0.000 1.152 28 H CA 1.021 57.111 56.048 0.071 0.000 1.072 28 H CB 0.728 30.535 29.762 0.075 0.000 1.660 28 H HN 1.411 nan 8.280 nan 0.000 0.584 29 G N -0.510 108.368 108.800 0.129 0.000 2.627 29 G HA2 -0.012 3.949 3.960 0.001 0.000 0.214 29 G HA3 -0.012 3.949 3.960 0.001 0.000 0.214 29 G C 0.409 175.361 174.900 0.088 0.000 1.331 29 G CA -0.542 44.605 45.100 0.079 0.000 0.891 29 G HN 0.590 nan 8.290 nan 0.000 0.539 30 G N -1.080 107.752 108.800 0.053 0.000 2.857 30 G HA2 0.860 4.821 3.960 0.001 0.000 0.217 30 G HA3 0.860 4.821 3.960 0.001 0.000 0.217 30 G C 0.825 175.778 174.900 0.088 0.000 1.357 30 G CA 0.393 45.518 45.100 0.041 0.000 1.033 30 G HN 1.831 nan 8.290 nan 0.000 0.571 31 G N -1.584 107.260 108.800 0.073 0.000 2.525 31 G HA2 0.497 4.457 3.960 0.001 0.000 0.287 31 G HA3 0.497 4.457 3.960 0.001 0.000 0.287 31 G C -0.368 174.635 174.900 0.172 0.000 1.350 31 G CA -0.788 44.408 45.100 0.159 0.000 1.039 31 G HN 0.490 nan 8.290 nan 0.000 0.513 32 L N -0.554 120.847 121.223 0.297 0.000 2.357 32 L HA 0.588 4.929 4.340 0.001 0.000 0.273 32 L C 0.682 177.734 176.870 0.303 0.000 1.080 32 L CA -0.403 54.644 54.840 0.345 0.000 0.803 32 L CB 1.772 44.158 42.059 0.544 0.000 1.174 32 L HN 0.610 nan 8.230 nan 0.000 0.443 33 T N 1.632 116.280 114.554 0.156 0.000 2.654 33 T HA 0.618 4.968 4.350 0.001 0.000 0.289 33 T C -1.106 173.543 174.700 -0.084 0.000 1.062 33 T CA -0.651 61.401 62.100 -0.080 0.000 1.041 33 T CB 1.576 70.371 68.868 -0.121 0.000 1.417 33 T HN 0.444 nan 8.240 nan 0.000 0.510 34 M N 1.546 121.112 119.600 -0.056 0.000 2.383 34 M HA 0.748 5.229 4.480 0.001 0.000 0.325 34 M C -0.828 175.546 176.300 0.123 0.000 1.092 34 M CA -0.744 54.586 55.300 0.050 0.000 0.961 34 M CB 2.038 34.627 32.600 -0.019 0.000 1.672 34 M HN 0.756 nan 8.290 nan 0.000 0.438 35 A N 3.714 126.665 122.820 0.219 0.000 2.549 35 A HA 0.933 5.253 4.320 0.001 0.000 0.297 35 A C -2.959 174.810 177.584 0.309 0.000 1.061 35 A CA -1.419 50.766 52.037 0.246 0.000 0.690 35 A CB 1.540 20.657 19.000 0.196 0.000 1.287 35 A HN 0.470 nan 8.150 nan 0.000 0.402 36 P HA 0.247 nan 4.420 nan 0.000 0.275 36 P C -0.296 177.122 177.300 0.197 0.000 1.227 36 P CA -0.240 62.942 63.100 0.136 0.000 0.781 36 P CB 1.000 32.750 31.700 0.084 0.000 0.906 37 R N 2.128 122.589 120.500 -0.065 0.000 2.523 37 R HA 0.229 4.569 4.340 0.001 0.000 0.223 37 R C 1.298 177.586 176.300 -0.021 0.000 1.280 37 R CA -0.554 55.489 56.100 -0.095 0.000 1.047 37 R CB -0.121 29.926 30.300 -0.420 0.000 1.650 37 R HN 0.145 nan 8.270 nan 0.000 0.545 38 V N 0.969 120.871 119.914 -0.019 0.000 2.233 38 V HA -0.183 3.937 4.120 0.001 0.000 0.247 38 V C 1.219 177.320 176.094 0.012 0.000 1.050 38 V CA 1.456 63.763 62.300 0.012 0.000 1.010 38 V CB -0.315 31.506 31.823 -0.003 0.000 0.637 38 V HN 0.438 nan 8.190 nan 0.000 0.444 39 L N 1.765 122.983 121.223 -0.008 0.000 2.514 39 L HA 0.042 4.383 4.340 0.001 0.000 0.280 39 L C -0.760 176.112 176.870 0.003 0.000 1.223 39 L CA -0.677 54.160 54.840 -0.004 0.000 0.864 39 L CB -0.094 41.957 42.059 -0.013 0.000 1.118 39 L HN 0.205 nan 8.230 nan 0.000 0.494 40 P HA -0.057 nan 4.420 nan 0.000 0.223 40 P C -0.082 177.227 177.300 0.016 0.000 1.151 40 P CA 0.697 63.809 63.100 0.019 0.000 0.787 40 P CB 0.188 31.898 31.700 0.017 0.000 0.788 41 c N 0.571 119.175 118.600 0.008 0.000 2.797 41 c HA 0.561 5.131 4.570 0.001 0.000 0.306 41 c C -2.203 171.886 174.090 -0.002 0.000 1.207 41 c CA -1.505 54.829 56.329 0.008 0.000 1.507 41 c CB 2.176 44.695 42.510 0.014 0.000 2.028 41 c HN 0.193 nan 8.230 nan 0.000 0.475 42 P HA 0.426 nan 4.420 nan 0.000 0.277 42 P C -1.264 176.031 177.300 -0.009 0.000 1.271 42 P CA -0.261 62.843 63.100 0.007 0.000 0.795 42 P CB 0.635 32.347 31.700 0.021 0.000 1.101 43 L N 0.155 121.385 121.223 0.012 0.000 2.350 43 L HA 0.303 4.644 4.340 0.001 0.000 0.275 43 L C 0.375 177.243 176.870 -0.003 0.000 1.099 43 L CA -0.800 54.056 54.840 0.026 0.000 0.808 43 L CB 0.272 42.363 42.059 0.054 0.000 1.149 43 L HN 0.203 nan 8.230 nan 0.000 0.442 44 L N 2.259 123.481 121.223 -0.001 0.000 2.332 44 L HA 0.469 4.810 4.340 0.001 0.000 0.269 44 L C -0.142 176.791 176.870 0.105 0.000 1.016 44 L CA -0.507 54.294 54.840 -0.066 0.000 0.809 44 L CB 1.724 43.574 42.059 -0.349 0.000 1.280 44 L HN 0.159 nan 8.230 nan 0.000 0.447 45 V N 1.584 121.492 119.914 -0.011 0.000 2.432 45 V HA 0.704 4.825 4.120 0.001 0.000 0.271 45 V C 0.311 176.511 176.094 0.176 0.000 1.046 45 V CA -0.284 62.008 62.300 -0.013 0.000 0.945 45 V CB 0.653 32.149 31.823 -0.544 0.000 0.992 45 V HN 0.862 nan 8.190 nan 0.000 0.471 46 A N 4.578 127.500 122.820 0.169 0.000 2.386 46 A HA 0.775 5.096 4.320 0.001 0.000 0.308 46 A C -0.663 176.902 177.584 -0.033 0.000 1.128 46 A CA -0.742 51.311 52.037 0.027 0.000 0.789 46 A CB 1.729 20.607 19.000 -0.203 0.000 1.325 46 A HN 0.704 nan 8.150 nan 0.000 0.437 47 Q N 0.798 120.521 119.800 -0.130 0.000 2.282 47 Q HA 0.305 4.646 4.340 0.001 0.000 0.260 47 Q C -0.851 175.076 176.000 -0.122 0.000 0.964 47 Q CA -0.613 55.132 55.803 -0.097 0.000 0.880 47 Q CB 0.975 29.613 28.738 -0.168 0.000 1.286 47 Q HN 0.707 nan 8.270 nan 0.000 0.445 48 E N 2.220 122.376 120.200 -0.072 0.000 2.415 48 E HA -0.037 4.314 4.350 0.001 0.000 0.263 48 E C 0.805 177.356 176.600 -0.081 0.000 0.995 48 E CA 0.547 56.892 56.400 -0.090 0.000 0.915 48 E CB 1.187 30.843 29.700 -0.073 0.000 0.951 48 E HN 0.813 nan 8.360 nan 0.000 0.449 49 T N -1.052 113.442 114.554 -0.101 0.000 2.951 49 T HA -0.129 4.222 4.350 0.001 0.000 0.268 49 T C 0.631 175.298 174.700 -0.056 0.000 1.073 49 T CA 0.316 62.366 62.100 -0.083 0.000 1.134 49 T CB 0.176 68.984 68.868 -0.100 0.000 0.884 49 T HN 0.238 nan 8.240 nan 0.000 0.479 50 D N 1.550 121.915 120.400 -0.058 0.000 2.316 50 D HA 0.138 4.779 4.640 0.001 0.000 0.245 50 D C 0.948 177.226 176.300 -0.036 0.000 1.171 50 D CA -0.356 53.616 54.000 -0.048 0.000 0.856 50 D CB 1.401 42.166 40.800 -0.057 0.000 1.090 50 D HN 0.391 nan 8.370 nan 0.000 0.476 51 E N 3.219 123.406 120.200 -0.021 0.000 2.209 51 E HA -0.184 4.166 4.350 0.001 0.000 0.196 51 E C 1.220 177.807 176.600 -0.020 0.000 0.993 51 E CA 0.904 57.301 56.400 -0.006 0.000 0.819 51 E CB 0.313 30.015 29.700 0.005 0.000 0.745 51 E HN 0.428 nan 8.360 nan 0.000 0.477 52 R N -0.043 120.436 120.500 -0.036 0.000 2.275 52 R HA 0.101 4.442 4.340 0.001 0.000 0.199 52 R C 0.323 176.578 176.300 -0.075 0.000 0.989 52 R CA 0.133 56.203 56.100 -0.049 0.000 1.016 52 R CB 0.158 30.431 30.300 -0.046 0.000 0.918 52 R HN -0.052 nan 8.270 nan 0.000 0.473 53 R N 1.320 121.773 120.500 -0.078 0.000 2.202 53 R HA 0.135 4.476 4.340 0.001 0.000 0.334 53 R C 0.644 176.877 176.300 -0.112 0.000 1.036 53 R CA -0.101 55.934 56.100 -0.109 0.000 0.878 53 R CB 0.919 31.152 30.300 -0.111 0.000 1.067 53 R HN -0.010 nan 8.270 nan 0.000 0.457 54 K N 2.025 122.318 120.400 -0.178 0.000 2.432 54 K HA 0.024 4.345 4.320 0.001 0.000 0.196 54 K C 1.111 177.699 176.600 -0.020 0.000 1.038 54 K CA 0.596 56.766 56.287 -0.194 0.000 0.986 54 K CB 0.177 32.302 32.500 -0.623 0.000 0.782 54 K HN 0.941 nan 8.250 nan 0.000 0.485 55 G N 1.411 110.150 108.800 -0.102 0.000 2.525 55 G HA2 -0.295 3.666 3.960 0.001 0.000 0.248 55 G HA3 -0.295 3.666 3.960 0.001 0.000 0.248 55 G C -0.601 174.229 174.900 -0.117 0.000 1.238 55 G CA -0.461 44.537 45.100 -0.170 0.000 0.926 55 G HN 0.125 nan 8.290 nan 0.000 0.574 56 F N 2.911 122.967 119.950 0.176 0.000 2.450 56 F HA 0.623 5.150 4.527 0.001 0.000 0.332 56 F C -1.390 174.617 175.800 0.346 0.000 1.093 56 F CA -1.744 56.364 58.000 0.179 0.000 1.003 56 F CB 2.002 40.922 39.000 -0.134 0.000 1.151 56 F HN 0.343 nan 8.300 nan 0.000 0.474 57 P HA 0.315 nan 4.420 nan 0.000 0.276 57 P C -0.968 176.442 177.300 0.182 0.000 1.244 57 P CA -0.326 62.761 63.100 -0.022 0.000 0.801 57 P CB 1.567 32.954 31.700 -0.523 0.000 1.006 58 V N -0.398 119.540 119.914 0.040 0.000 2.881 58 V HA 0.680 4.801 4.120 0.001 0.000 0.316 58 V C -0.124 175.807 176.094 -0.272 0.000 1.070 58 V CA -1.047 61.115 62.300 -0.229 0.000 0.976 58 V CB 1.822 33.267 31.823 -0.631 0.000 1.038 58 V HN 0.366 nan 8.190 nan 0.000 0.446 59 R N 1.868 122.132 120.500 -0.393 0.000 2.562 59 R HA 0.615 4.956 4.340 0.001 0.000 0.298 59 R C -1.683 174.325 176.300 -0.487 0.000 0.961 59 R CA -0.329 55.608 56.100 -0.271 0.000 0.881 59 R CB 2.052 32.261 30.300 -0.150 0.000 1.159 59 R HN 0.711 nan 8.270 nan 0.000 0.450 60 F N 0.381 120.228 119.950 -0.172 0.000 2.421 60 F HA 0.345 4.873 4.527 0.001 0.000 0.337 60 F C 0.578 176.302 175.800 -0.127 0.000 1.105 60 F CA -0.364 57.510 58.000 -0.210 0.000 1.049 60 F CB 2.197 41.034 39.000 -0.272 0.000 1.139 60 F HN 0.229 nan 8.300 nan 0.000 0.479 61 T N 4.371 118.972 114.554 0.077 0.000 2.847 61 T HA 0.352 4.703 4.350 0.001 0.000 0.291 61 T C -2.676 172.077 174.700 0.088 0.000 0.998 61 T CA -1.632 60.497 62.100 0.048 0.000 0.967 61 T CB 1.668 70.536 68.868 -0.001 0.000 0.954 61 T HN 0.137 nan 8.240 nan 0.000 0.441 62 P HA -0.024 nan 4.420 nan 0.000 0.267 62 P C -0.101 177.292 177.300 0.154 0.000 1.200 62 P CA -0.523 62.639 63.100 0.104 0.000 0.772 62 P CB 0.551 32.281 31.700 0.051 0.000 0.855 63 W N 2.805 124.103 121.300 -0.004 0.000 2.264 63 W HA 0.215 4.875 4.660 0.001 0.000 0.331 63 W C 0.919 177.434 176.519 -0.007 0.000 1.364 63 W CA 1.557 58.901 57.345 -0.000 0.000 1.253 63 W CB 0.191 29.651 29.460 -0.001 0.000 1.215 63 W HN 0.794 nan 8.180 nan 0.000 0.561 64 G N 3.171 111.727 108.800 -0.408 0.000 2.253 64 G HA2 -0.050 3.911 3.960 0.001 0.000 0.209 64 G HA3 -0.050 3.911 3.960 0.001 0.000 0.209 64 G C 0.697 175.471 174.900 -0.209 0.000 0.997 64 G CA 0.238 45.159 45.100 -0.298 0.000 0.640 64 G HN 1.642 nan 8.290 nan 0.000 0.496 65 G N 0.484 109.185 108.800 -0.165 0.000 2.583 65 G HA2 0.099 4.060 3.960 0.001 0.000 0.292 65 G HA3 0.099 4.060 3.960 0.001 0.000 0.292 65 G C 1.577 176.432 174.900 -0.075 0.000 1.203 65 G CA 2.470 47.501 45.100 -0.115 0.000 0.987 65 G HN 1.940 nan 8.290 nan 0.000 0.554 66 A N -0.278 122.500 122.820 -0.070 0.000 2.070 66 A HA 0.393 4.714 4.320 0.001 0.000 0.220 66 A C 2.685 180.242 177.584 -0.045 0.000 1.159 66 A CA 2.799 54.806 52.037 -0.050 0.000 0.656 66 A CB -0.645 18.327 19.000 -0.046 0.000 0.800 66 A HN 2.228 nan 8.150 nan 0.000 0.453 67 A N -0.861 121.925 122.820 -0.057 0.000 2.251 67 A HA 0.619 4.940 4.320 0.001 0.000 0.209 67 A C 1.253 178.817 177.584 -0.034 0.000 1.187 67 A CA 0.602 52.611 52.037 -0.046 0.000 0.823 67 A CB -0.681 18.285 19.000 -0.056 0.000 0.846 67 A HN 0.845 nan 8.150 nan 0.000 0.486 68 A N 0.941 123.741 122.820 -0.033 0.000 2.366 68 A HA 0.531 4.852 4.320 0.001 0.000 0.249 68 A C -2.105 175.477 177.584 -0.004 0.000 1.084 68 A CA -1.108 50.924 52.037 -0.008 0.000 0.794 68 A CB -0.495 18.506 19.000 0.002 0.000 1.034 68 A HN 0.251 nan 8.150 nan 0.000 0.491 69 P HA -0.014 nan 4.420 nan 0.000 0.267 69 P C 0.479 177.777 177.300 -0.003 0.000 1.195 69 P CA 0.231 63.332 63.100 0.002 0.000 0.773 69 P CB 0.347 32.051 31.700 0.006 0.000 0.837 70 E N 0.160 120.357 120.200 -0.005 0.000 2.160 70 E HA -0.186 4.165 4.350 0.001 0.000 0.195 70 E C 0.406 177.000 176.600 -0.009 0.000 0.991 70 E CA 0.830 57.225 56.400 -0.008 0.000 0.810 70 E CB -0.145 29.551 29.700 -0.007 0.000 0.742 70 E HN 0.523 nan 8.360 nan 0.000 0.466 71 D N 0.616 121.010 120.400 -0.010 0.000 2.348 71 D HA -0.030 4.611 4.640 0.001 0.000 0.259 71 D C 0.163 176.451 176.300 -0.020 0.000 1.296 71 D CA 0.138 54.129 54.000 -0.015 0.000 0.931 71 D CB 0.391 41.182 40.800 -0.016 0.000 1.067 71 D HN -0.142 nan 8.370 nan 0.000 0.503 72 R N 2.885 123.372 120.500 -0.022 0.000 2.515 72 R HA 0.112 4.453 4.340 0.001 0.000 0.294 72 R C 0.093 176.366 176.300 -0.045 0.000 1.021 72 R CA -0.249 55.836 56.100 -0.025 0.000 1.081 72 R CB -0.365 29.926 30.300 -0.014 0.000 1.263 72 R HN 0.352 nan 8.270 nan 0.000 0.557 73 T N 2.654 117.172 114.554 -0.059 0.000 2.908 73 T HA 0.062 4.413 4.350 0.001 0.000 0.301 73 T C 0.789 175.400 174.700 -0.148 0.000 1.019 73 T CA 0.270 62.308 62.100 -0.103 0.000 1.152 73 T CB 0.743 69.551 68.868 -0.099 0.000 0.966 73 T HN -0.032 nan 8.240 nan 0.000 0.540 74 I N 4.728 125.157 120.570 -0.235 0.000 2.396 74 I HA 0.272 4.442 4.170 0.001 0.000 0.289 74 I C 0.954 176.853 176.117 -0.364 0.000 1.056 74 I CA 0.129 61.228 61.300 -0.335 0.000 1.365 74 I CB 0.124 37.788 38.000 -0.561 0.000 1.407 74 I HN 0.515 nan 8.210 nan 0.000 0.509 75 R N 4.242 124.579 120.500 -0.272 0.000 2.873 75 R HA 0.649 4.990 4.340 0.001 0.000 0.264 75 R C -0.453 175.730 176.300 -0.195 0.000 1.026 75 R CA -0.927 55.041 56.100 -0.221 0.000 1.002 75 R CB 2.302 32.524 30.300 -0.130 0.000 1.174 75 R HN 0.492 nan 8.270 nan 0.000 0.488 76 V N -0.652 119.188 119.914 -0.123 0.000 3.051 76 V HA 0.093 4.214 4.120 0.001 0.000 0.306 76 V C 0.437 176.516 176.094 -0.026 0.000 1.083 76 V CA -0.280 61.994 62.300 -0.044 0.000 1.104 76 V CB 1.296 33.157 31.823 0.063 0.000 1.027 76 V HN 0.952 nan 8.190 nan 0.000 0.483 77 S N 0.876 116.575 115.700 -0.002 0.000 3.587 77 S HA -0.164 4.307 4.470 0.001 0.000 0.337 77 S C 0.425 175.007 174.600 -0.030 0.000 1.119 77 S CA 1.181 59.379 58.200 -0.004 0.000 0.976 77 S CB -2.072 61.132 63.200 0.007 0.000 0.922 77 S HN 1.299 nan 8.310 nan 0.000 0.503 78 T N 2.206 116.734 114.554 -0.043 0.000 2.879 78 T HA 0.317 4.668 4.350 0.001 0.000 0.290 78 T C -0.549 174.122 174.700 -0.048 0.000 0.993 78 T CA -0.802 61.270 62.100 -0.047 0.000 0.975 78 T CB 1.244 70.085 68.868 -0.046 0.000 0.981 78 T HN 0.066 nan 8.240 nan 0.000 0.439 79 D N 2.780 123.124 120.400 -0.094 0.000 2.493 79 D HA 0.288 4.929 4.640 0.001 0.000 0.240 79 D C 0.345 176.694 176.300 0.082 0.000 1.142 79 D CA 0.382 54.286 54.000 -0.161 0.000 0.872 79 D CB 0.721 41.182 40.800 -0.565 0.000 1.173 79 D HN 0.407 nan 8.370 nan 0.000 0.467 80 V N -0.124 119.890 119.914 0.166 0.000 3.114 80 V HA 0.609 4.730 4.120 0.001 0.000 0.308 80 V C -0.296 176.035 176.094 0.396 0.000 1.168 80 V CA -1.235 61.235 62.300 0.284 0.000 1.015 80 V CB 2.322 34.262 31.823 0.196 0.000 1.050 80 V HN 0.331 nan 8.190 nan 0.000 0.433 81 R N 1.592 122.291 120.500 0.331 0.000 2.536 81 R HA 0.824 5.165 4.340 0.001 0.000 0.279 81 R C -1.111 175.164 176.300 -0.042 0.000 1.001 81 R CA -0.676 55.574 56.100 0.251 0.000 1.027 81 R CB 1.899 32.300 30.300 0.168 0.000 1.096 81 R HN 0.756 nan 8.270 nan 0.000 0.502 82 I N 2.037 122.431 120.570 -0.293 0.000 2.533 82 I HA 0.445 4.615 4.170 0.001 0.000 0.290 82 I C -0.393 175.190 176.117 -0.889 0.000 1.056 82 I CA -0.847 59.909 61.300 -0.906 0.000 1.057 82 I CB 2.069 39.070 38.000 -1.664 0.000 1.240 82 I HN 0.618 nan 8.210 nan 0.000 0.423 83 R N 3.925 123.953 120.500 -0.787 0.000 2.774 83 R HA 0.617 4.958 4.340 0.001 0.000 0.272 83 R C -1.779 174.273 176.300 -0.413 0.000 1.000 83 R CA -0.787 55.026 56.100 -0.478 0.000 0.906 83 R CB 1.341 31.541 30.300 -0.167 0.000 1.227 83 R HN 0.156 nan 8.270 nan 0.000 0.468 84 F N 0.959 120.908 119.950 -0.003 0.000 2.443 84 F HA 0.208 4.736 4.527 0.001 0.000 0.353 84 F C 1.007 176.763 175.800 -0.073 0.000 1.101 84 F CA -0.241 57.766 58.000 0.011 0.000 1.226 84 F CB 1.027 40.071 39.000 0.073 0.000 1.140 84 F HN 0.622 nan 8.300 nan 0.000 0.557 85 N N 2.317 121.098 118.700 0.135 0.000 2.807 85 N HA 0.519 5.260 4.740 0.001 0.000 0.259 85 N C -1.214 174.297 175.510 0.001 0.000 1.149 85 N CA -0.041 53.027 53.050 0.031 0.000 1.042 85 N CB -0.013 38.469 38.487 -0.008 0.000 1.367 85 N HN 0.722 nan 8.380 nan 0.000 0.516 86 A N 1.484 124.261 122.820 -0.073 0.000 2.590 86 A HA 0.639 4.960 4.320 0.001 0.000 0.294 86 A C -1.454 176.015 177.584 -0.193 0.000 1.046 86 A CA -0.726 51.178 52.037 -0.222 0.000 0.684 86 A CB 0.648 19.237 19.000 -0.684 0.000 1.279 86 A HN 0.517 nan 8.150 nan 0.000 0.415 87 A N 0.480 123.196 122.820 -0.172 0.000 2.303 87 A HA 0.872 5.193 4.320 0.001 0.000 0.317 87 A C 0.022 177.530 177.584 -0.126 0.000 1.149 87 A CA -0.258 51.715 52.037 -0.108 0.000 0.822 87 A CB 0.789 19.754 19.000 -0.058 0.000 1.131 87 A HN 1.106 nan 8.150 nan 0.000 0.493 88 T N 1.950 116.458 114.554 -0.077 0.000 2.848 88 T HA 0.387 4.738 4.350 0.001 0.000 0.285 88 T C 1.261 175.946 174.700 -0.026 0.000 0.995 88 T CA -0.263 61.799 62.100 -0.063 0.000 0.970 88 T CB 0.913 69.749 68.868 -0.053 0.000 0.976 88 T HN 0.471 nan 8.240 nan 0.000 0.441 89 I N 0.292 120.854 120.570 -0.014 0.000 2.502 89 I HA -0.157 4.014 4.170 0.001 0.000 0.258 89 I C 2.251 178.370 176.117 0.003 0.000 1.172 89 I CA 1.163 62.463 61.300 -0.001 0.000 1.430 89 I CB -0.733 37.271 38.000 0.008 0.000 1.086 89 I HN 0.575 nan 8.210 nan 0.000 0.440 90 c N 0.031 118.633 118.600 0.005 0.000 2.456 90 c HA 0.111 4.681 4.570 0.001 0.000 0.279 90 c C 1.647 175.743 174.090 0.010 0.000 1.427 90 c CA -0.004 56.331 56.329 0.011 0.000 1.778 90 c CB -0.939 41.581 42.510 0.017 0.000 1.842 90 c HN 0.516 nan 8.230 nan 0.000 0.531 91 V N 1.150 121.067 119.914 0.005 0.000 5.479 91 V HA -0.244 3.876 4.120 0.001 0.000 0.289 91 V C 0.092 176.194 176.094 0.013 0.000 0.595 91 V CA 1.123 63.426 62.300 0.005 0.000 0.649 91 V CB -2.278 29.547 31.823 0.004 0.000 0.390 91 V HN 0.757 nan 8.190 nan 0.000 0.974 92 Q N -0.709 119.103 119.800 0.020 0.000 2.496 92 Q HA 0.669 5.010 4.340 0.001 0.000 0.286 92 Q C 0.281 176.308 176.000 0.044 0.000 1.103 92 Q CA -0.388 55.436 55.803 0.035 0.000 0.813 92 Q CB 2.128 30.893 28.738 0.046 0.000 1.444 92 Q HN 0.437 nan 8.270 nan 0.000 0.443 93 S N -0.014 115.721 115.700 0.058 0.000 2.558 93 S HA -0.025 4.446 4.470 0.001 0.000 0.291 93 S C 0.865 175.529 174.600 0.106 0.000 1.306 93 S CA 0.459 58.702 58.200 0.072 0.000 1.056 93 S CB 0.267 63.518 63.200 0.085 0.000 0.836 93 S HN 0.704 nan 8.310 nan 0.000 0.504 94 T N 1.230 115.849 114.554 0.109 0.000 3.163 94 T HA 0.248 4.599 4.350 0.001 0.000 0.252 94 T C 0.395 175.233 174.700 0.231 0.000 1.056 94 T CA -0.303 61.907 62.100 0.183 0.000 0.947 94 T CB -0.190 68.784 68.868 0.175 0.000 1.016 94 T HN 0.722 nan 8.240 nan 0.000 0.554 95 E N 0.894 121.199 120.200 0.176 0.000 2.373 95 E HA 0.169 4.520 4.350 0.001 0.000 0.267 95 E C -0.752 176.068 176.600 0.365 0.000 1.032 95 E CA -0.882 55.625 56.400 0.178 0.000 0.889 95 E CB 0.440 30.218 29.700 0.131 0.000 0.984 95 E HN 0.375 nan 8.360 nan 0.000 0.425 96 W N 4.613 125.918 121.300 0.008 0.000 2.261 96 W HA 0.217 4.878 4.660 0.001 0.000 0.323 96 W C 0.542 177.287 176.519 0.377 0.000 1.243 96 W CA -0.404 56.963 57.345 0.036 0.000 1.210 96 W CB 0.257 29.532 29.460 -0.308 0.000 1.149 96 W HN 0.517 nan 8.180 nan 0.000 0.562 97 H N -1.019 118.346 119.070 0.491 0.000 2.966 97 H HA 0.773 5.329 4.556 0.001 0.000 0.330 97 H C -1.719 173.795 175.328 0.311 0.000 1.292 97 H CA -1.070 55.238 56.048 0.433 0.000 1.127 97 H CB 1.104 31.013 29.762 0.244 0.000 1.863 97 H HN 0.157 nan 8.280 nan 0.000 0.543 98 V N 0.242 120.345 119.914 0.315 0.000 2.864 98 V HA 0.564 4.685 4.120 0.001 0.000 0.314 98 V C 0.794 177.021 176.094 0.222 0.000 1.073 98 V CA -0.203 62.194 62.300 0.162 0.000 0.956 98 V CB 1.663 33.542 31.823 0.093 0.000 1.023 98 V HN 1.029 nan 8.190 nan 0.000 0.435 108 R N 1.516 121.985 120.500 -0.051 0.000 2.694 108 R HA 0.269 4.610 4.340 0.001 0.000 0.268 108 R C -0.532 175.715 176.300 -0.087 0.000 1.061 108 R CA -0.111 55.936 56.100 -0.088 0.000 1.133 108 R CB 0.963 31.140 30.300 -0.204 0.000 1.020 108 R HN 0.097 nan 8.270 nan 0.000 0.475 109 V N 3.499 123.351 119.914 -0.104 0.000 2.432 109 V HA 0.243 4.364 4.120 0.001 0.000 0.275 109 V C 0.220 176.160 176.094 -0.257 0.000 1.043 109 V CA -0.266 61.945 62.300 -0.149 0.000 0.925 109 V CB 1.279 32.950 31.823 -0.253 0.000 0.985 109 V HN 0.460 nan 8.190 nan 0.000 0.466 110 V N 4.754 124.479 119.914 -0.315 0.000 3.074 110 V HA 0.842 4.962 4.120 0.001 0.000 0.314 110 V C 0.270 176.178 176.094 -0.309 0.000 1.117 110 V CA 0.178 62.276 62.300 -0.336 0.000 1.014 110 V CB 2.925 34.532 31.823 -0.360 0.000 1.057 110 V HN 1.068 nan 8.190 nan 0.000 0.438 111 T N 0.858 115.349 114.554 -0.105 0.000 2.844 111 T HA 0.916 5.267 4.350 0.001 0.000 0.274 111 T C 0.516 175.310 174.700 0.158 0.000 0.991 111 T CA 0.160 62.309 62.100 0.081 0.000 0.983 111 T CB 1.011 69.966 68.868 0.144 0.000 1.310 111 T HN 2.512 nan 8.240 nan 0.000 0.596 112 G N 0.977 109.891 108.800 0.191 0.000 2.681 112 G HA2 0.008 3.969 3.960 0.001 0.000 0.220 112 G HA3 0.008 3.969 3.960 0.001 0.000 0.220 112 G C -2.842 172.175 174.900 0.195 0.000 1.353 112 G CA -0.501 44.696 45.100 0.162 0.000 0.872 112 G HN 0.893 nan 8.290 nan 0.000 0.557 113 P HA 0.614 nan 4.420 nan 0.000 0.271 113 P C -0.036 177.246 177.300 -0.030 0.000 1.216 113 P CA 0.402 63.527 63.100 0.042 0.000 0.771 113 P CB 1.350 33.064 31.700 0.025 0.000 0.864 122 R N -0.343 120.244 120.500 0.145 0.000 3.932 122 R HA -0.245 4.096 4.340 0.001 0.000 0.318 122 R C 1.238 177.560 176.300 0.037 0.000 1.219 122 R CA 1.343 57.516 56.100 0.121 0.000 0.889 122 R CB -1.098 29.168 30.300 -0.056 0.000 1.309 122 R HN 0.463 nan 8.270 nan 0.000 0.537 123 E N 0.663 120.903 120.200 0.066 0.000 2.204 123 E HA -0.131 4.219 4.350 0.001 0.000 0.194 123 E C 1.339 177.991 176.600 0.087 0.000 0.989 123 E CA 1.442 57.873 56.400 0.050 0.000 0.824 123 E CB -0.101 29.631 29.700 0.054 0.000 0.756 123 E HN 0.585 nan 8.360 nan 0.000 0.477 124 N N 0.148 118.957 118.700 0.182 0.000 2.276 124 N HA 0.119 4.859 4.740 0.001 0.000 0.212 124 N C -0.519 175.168 175.510 0.295 0.000 1.127 124 N CA 0.048 53.302 53.050 0.339 0.000 0.834 124 N CB 0.314 39.023 38.487 0.370 0.000 1.014 124 N HN -0.005 nan 8.380 nan 0.000 0.491 125 A N 0.485 123.243 122.820 -0.103 0.000 2.276 125 A HA 0.642 4.963 4.320 0.001 0.000 0.300 125 A C -0.938 176.290 177.584 -0.593 0.000 1.235 125 A CA -0.436 51.406 52.037 -0.324 0.000 0.867 125 A CB 0.067 18.600 19.000 -0.779 0.000 1.137 125 A HN 0.201 nan 8.150 nan 0.000 0.527 126 F N 0.959 120.912 119.950 0.005 0.000 2.618 126 F HA 0.751 5.279 4.527 0.001 0.000 0.332 126 F C 0.723 176.519 175.800 -0.007 0.000 1.061 126 F CA -0.586 57.434 58.000 0.034 0.000 0.974 126 F CB 2.082 41.142 39.000 0.102 0.000 1.310 126 F HN 0.523 nan 8.300 nan 0.000 0.491 127 R N -0.070 120.557 120.500 0.211 0.000 2.808 127 R HA 0.761 5.101 4.340 0.001 0.000 0.272 127 R C -1.929 174.454 176.300 0.139 0.000 0.995 127 R CA -1.118 55.046 56.100 0.107 0.000 0.917 127 R CB 2.574 32.895 30.300 0.034 0.000 1.217 127 R HN 0.338 nan 8.270 nan 0.000 0.471 128 V N 1.962 121.908 119.914 0.052 0.000 2.435 128 V HA 0.387 4.507 4.120 0.001 0.000 0.290 128 V C -0.300 175.870 176.094 0.126 0.000 1.030 128 V CA -0.688 61.658 62.300 0.076 0.000 0.881 128 V CB 1.621 33.355 31.823 -0.149 0.000 0.983 128 V HN 0.619 nan 8.190 nan 0.000 0.445 129 E N 2.369 122.707 120.200 0.230 0.000 2.266 129 E HA 0.420 4.770 4.350 0.001 0.000 0.268 129 E C -0.855 175.952 176.600 0.345 0.000 0.879 129 E CA -1.300 55.242 56.400 0.235 0.000 0.762 129 E CB 2.621 32.416 29.700 0.158 0.000 1.199 129 E HN 0.515 nan 8.360 nan 0.000 0.422 130 K N 1.889 122.445 120.400 0.260 0.000 2.412 130 K HA 0.141 4.461 4.320 0.001 0.000 0.281 130 K C -1.485 175.178 176.600 0.104 0.000 1.027 130 K CA 0.163 56.471 56.287 0.035 0.000 0.989 130 K CB 0.099 32.579 32.500 -0.032 0.000 0.935 130 K HN 0.556 nan 8.250 nan 0.000 0.475 131 Y N 3.546 123.760 120.300 -0.142 0.000 2.424 131 Y HA 0.386 4.937 4.550 0.001 0.000 0.323 131 Y C 0.434 176.264 175.900 -0.116 0.000 1.174 131 Y CA 0.327 58.379 58.100 -0.079 0.000 1.060 131 Y CB 1.146 39.598 38.460 -0.012 0.000 1.314 131 Y HN 0.837 nan 8.280 nan 0.000 0.439 132 G N 3.071 111.554 108.800 -0.529 0.000 2.634 132 G HA2 -0.339 3.622 3.960 0.001 0.000 0.309 132 G HA3 -0.339 3.622 3.960 0.001 0.000 0.309 132 G C 0.966 175.743 174.900 -0.205 0.000 1.265 132 G CA 0.325 45.213 45.100 -0.353 0.000 0.998 132 G HN 1.780 nan 8.290 nan 0.000 0.551 133 G N 0.506 109.215 108.800 -0.152 0.000 3.262 133 G HA2 0.598 4.559 3.960 0.001 0.000 0.228 133 G HA3 0.598 4.559 3.960 0.001 0.000 0.228 133 G C 0.773 175.577 174.900 -0.160 0.000 1.197 133 G CA 1.546 46.560 45.100 -0.142 0.000 0.819 133 G HN 1.922 nan 8.290 nan 0.000 0.531 134 G N -0.890 107.790 108.800 -0.201 0.000 3.078 134 G HA2 0.436 4.397 3.960 0.001 0.000 0.131 134 G HA3 0.436 4.397 3.960 0.001 0.000 0.131 134 G C -1.539 173.081 174.900 -0.466 0.000 1.219 134 G CA -0.600 44.334 45.100 -0.276 0.000 1.319 134 G HN 0.051 nan 8.290 nan 0.000 0.653 135 Y N 0.867 121.174 120.300 0.012 0.000 2.581 135 Y HA 0.607 5.158 4.550 0.001 0.000 0.345 135 Y C 0.116 176.062 175.900 0.076 0.000 1.036 135 Y CA -0.899 57.258 58.100 0.095 0.000 1.042 135 Y CB 2.361 40.923 38.460 0.170 0.000 1.289 135 Y HN 0.633 nan 8.280 nan 0.000 0.471 136 K N 1.627 122.182 120.400 0.257 0.000 2.221 136 K HA 0.810 5.131 4.320 0.001 0.000 0.243 136 K C -1.607 175.123 176.600 0.218 0.000 0.968 136 K CA -0.775 55.591 56.287 0.131 0.000 0.846 136 K CB 1.877 34.311 32.500 -0.111 0.000 1.141 136 K HN 0.586 nan 8.250 nan 0.000 0.434 137 L N 1.759 123.120 121.223 0.231 0.000 2.334 137 L HA 0.555 4.896 4.340 0.001 0.000 0.275 137 L C -0.286 176.735 176.870 0.252 0.000 1.036 137 L CA -1.265 53.750 54.840 0.291 0.000 0.807 137 L CB 1.727 44.010 42.059 0.373 0.000 1.231 137 L HN 0.624 nan 8.230 nan 0.000 0.438 138 V N -0.644 119.441 119.914 0.284 0.000 2.789 138 V HA 0.606 4.727 4.120 0.001 0.000 0.311 138 V C -0.354 175.914 176.094 0.290 0.000 1.073 138 V CA -0.525 61.906 62.300 0.218 0.000 0.921 138 V CB 1.911 33.798 31.823 0.106 0.000 1.009 138 V HN 0.763 nan 8.190 nan 0.000 0.426 139 S N 3.085 118.889 115.700 0.174 0.000 2.499 139 S HA 0.485 4.955 4.470 0.001 0.000 0.279 139 S C 0.036 174.541 174.600 -0.158 0.000 1.219 139 S CA -0.242 57.896 58.200 -0.102 0.000 1.062 139 S CB 0.610 63.779 63.200 -0.051 0.000 0.978 139 S HN 1.075 nan 8.310 nan 0.000 0.489 140 c N 5.886 124.314 118.600 -0.286 0.000 2.913 140 c HA 0.426 4.997 4.570 0.001 0.000 0.246 140 c C 1.855 175.796 174.090 -0.247 0.000 1.857 140 c CA -0.728 55.472 56.329 -0.216 0.000 1.690 140 c CB -1.637 40.755 42.510 -0.197 0.000 3.235 140 c HN 1.100 nan 8.230 nan 0.000 0.475 141 R N 1.475 121.835 120.500 -0.233 0.000 2.143 141 R HA -0.197 4.144 4.340 0.001 0.000 0.239 141 R C 1.633 177.856 176.300 -0.128 0.000 1.126 141 R CA 2.451 58.451 56.100 -0.165 0.000 0.927 141 R CB 0.065 30.305 30.300 -0.100 0.000 0.860 141 R HN 0.648 nan 8.270 nan 0.000 0.433 142 D N -1.529 118.812 120.400 -0.098 0.000 3.168 142 D HA 0.055 4.696 4.640 0.001 0.000 0.219 142 D C -0.183 176.075 176.300 -0.070 0.000 1.310 142 D CA 0.455 54.412 54.000 -0.072 0.000 1.348 142 D CB 0.214 40.987 40.800 -0.045 0.000 0.925 142 D HN 0.249 nan 8.370 nan 0.000 0.185 143 S N -0.093 115.578 115.700 -0.050 0.000 2.669 143 S HA 0.327 4.798 4.470 0.001 0.000 0.270 143 S C 0.289 174.859 174.600 -0.050 0.000 1.225 143 S CA -0.755 57.417 58.200 -0.047 0.000 0.991 143 S CB 1.142 64.325 63.200 -0.028 0.000 0.987 143 S HN 0.430 nan 8.310 nan 0.000 0.552 144 c N 2.016 120.591 118.600 -0.042 0.000 2.651 144 c HA 0.311 4.881 4.570 0.001 0.000 0.410 144 c C 0.513 174.597 174.090 -0.010 0.000 1.372 144 c CA -0.117 56.194 56.329 -0.030 0.000 1.707 144 c CB -1.431 41.068 42.510 -0.018 0.000 2.501 144 c HN 0.740 nan 8.230 nan 0.000 0.598 145 Q N 2.386 122.186 119.800 0.000 0.000 2.330 145 Q HA 0.248 4.589 4.340 0.001 0.000 0.269 145 Q C -0.932 175.092 176.000 0.041 0.000 1.022 145 Q CA -0.684 55.129 55.803 0.016 0.000 0.796 145 Q CB 1.912 30.659 28.738 0.015 0.000 1.271 145 Q HN 0.645 nan 8.270 nan 0.000 0.450 146 D N 2.123 122.538 120.400 0.026 0.000 2.423 146 D HA 0.121 4.761 4.640 0.001 0.000 0.238 146 D C -0.346 175.995 176.300 0.069 0.000 1.142 146 D CA 0.481 54.495 54.000 0.024 0.000 0.884 146 D CB 0.764 41.541 40.800 -0.038 0.000 1.199 146 D HN 0.307 nan 8.370 nan 0.000 0.438 147 L N 1.311 122.600 121.223 0.111 0.000 2.295 147 L HA 0.635 4.976 4.340 0.001 0.000 0.285 147 L C 0.994 177.939 176.870 0.124 0.000 1.035 147 L CA -0.514 54.408 54.840 0.137 0.000 0.806 147 L CB 1.655 43.840 42.059 0.209 0.000 1.214 147 L HN 0.346 nan 8.230 nan 0.000 0.426 148 G N 2.039 110.901 108.800 0.102 0.000 2.818 148 G HA2 0.671 4.632 3.960 0.001 0.000 0.286 148 G HA3 0.671 4.632 3.960 0.001 0.000 0.286 148 G C -1.455 173.476 174.900 0.052 0.000 1.364 148 G CA -0.471 44.692 45.100 0.106 0.000 0.938 148 G HN 0.255 nan 8.290 nan 0.000 0.490 149 V N 0.100 120.021 119.914 0.011 0.000 2.581 149 V HA 0.690 4.811 4.120 0.001 0.000 0.303 149 V C -0.177 175.920 176.094 0.006 0.000 1.041 149 V CA -0.534 61.737 62.300 -0.049 0.000 0.907 149 V CB 1.810 33.513 31.823 -0.202 0.000 0.994 149 V HN 0.685 nan 8.190 nan 0.000 0.442 150 S N 3.034 118.751 115.700 0.028 0.000 2.647 150 S HA 0.545 5.016 4.470 0.001 0.000 0.300 150 S C -0.492 174.121 174.600 0.021 0.000 1.129 150 S CA -0.699 57.529 58.200 0.046 0.000 1.029 150 S CB 1.526 64.783 63.200 0.094 0.000 1.007 150 S HN 0.701 nan 8.310 nan 0.000 0.484 151 R N 2.004 122.497 120.500 -0.013 0.000 2.389 151 R HA 0.381 4.722 4.340 0.001 0.000 0.295 151 R C -1.049 175.248 176.300 -0.004 0.000 1.075 151 R CA 0.125 56.191 56.100 -0.057 0.000 1.005 151 R CB 0.309 30.577 30.300 -0.054 0.000 0.987 151 R HN 0.524 nan 8.270 nan 0.000 0.452 152 D N 3.579 123.963 120.400 -0.026 0.000 2.330 152 D HA 0.348 4.989 4.640 0.001 0.000 0.249 152 D C 0.494 176.818 176.300 0.040 0.000 1.306 152 D CA 0.819 54.870 54.000 0.085 0.000 0.956 152 D CB 0.640 41.637 40.800 0.328 0.000 1.261 152 D HN 0.678 nan 8.370 nan 0.000 0.544 153 G N 2.919 111.730 108.800 0.018 0.000 2.602 153 G HA2 -0.334 3.627 3.960 0.001 0.000 0.310 153 G HA3 -0.334 3.627 3.960 0.001 0.000 0.310 153 G C 1.215 176.087 174.900 -0.046 0.000 1.183 153 G CA 0.766 45.867 45.100 0.001 0.000 0.979 153 G HN 1.082 nan 8.290 nan 0.000 0.545 154 A N -0.159 122.628 122.820 -0.056 0.000 2.169 154 A HA 0.429 4.750 4.320 0.001 0.000 0.212 154 A C 1.513 178.983 177.584 -0.188 0.000 1.153 154 A CA 1.467 53.448 52.037 -0.094 0.000 0.756 154 A CB -0.037 18.924 19.000 -0.064 0.000 0.813 154 A HN 0.478 nan 8.150 nan 0.000 0.471 155 R N -0.883 119.445 120.500 -0.288 0.000 2.787 155 R HA 0.706 5.047 4.340 0.001 0.000 0.271 155 R C -0.931 174.958 176.300 -0.686 0.000 0.993 155 R CA -0.110 55.617 56.100 -0.620 0.000 0.993 155 R CB 1.623 31.305 30.300 -1.029 0.000 1.155 155 R HN 0.157 nan 8.270 nan 0.000 0.486 156 A N 2.107 124.487 122.820 -0.734 0.000 2.311 156 A HA 0.582 4.902 4.320 0.001 0.000 0.306 156 A C -1.490 175.790 177.584 -0.507 0.000 1.189 156 A CA -0.633 51.109 52.037 -0.492 0.000 0.791 156 A CB 0.514 19.346 19.000 -0.280 0.000 1.172 156 A HN 0.644 nan 8.150 nan 0.000 0.481 157 W N 2.044 123.304 121.300 -0.066 0.000 2.551 157 W HA 0.559 5.220 4.660 0.001 0.000 0.330 157 W C -0.095 176.368 176.519 -0.094 0.000 1.063 157 W CA -0.826 56.473 57.345 -0.078 0.000 1.222 157 W CB 1.543 30.966 29.460 -0.062 0.000 1.349 157 W HN 0.570 nan 8.180 nan 0.000 0.536 158 L N 3.697 125.008 121.223 0.147 0.000 2.319 158 L HA 0.744 5.085 4.340 0.001 0.000 0.280 158 L C 0.278 177.172 176.870 0.040 0.000 1.099 158 L CA 0.686 55.542 54.840 0.026 0.000 0.828 158 L CB -0.110 41.896 42.059 -0.089 0.000 1.150 158 L HN 0.525 nan 8.230 nan 0.000 0.442 159 G N 3.043 111.877 108.800 0.056 0.000 2.645 159 G HA2 0.612 4.573 3.960 0.001 0.000 0.292 159 G HA3 0.612 4.573 3.960 0.001 0.000 0.292 159 G C -1.551 173.392 174.900 0.072 0.000 1.415 159 G CA -0.409 44.724 45.100 0.055 0.000 0.785 159 G HN 0.817 nan 8.290 nan 0.000 0.483 160 A N 0.335 123.195 122.820 0.066 0.000 2.476 160 A HA 0.612 4.933 4.320 0.001 0.000 0.275 160 A C 0.726 178.339 177.584 0.049 0.000 1.133 160 A CA 0.858 52.932 52.037 0.062 0.000 0.797 160 A CB -0.799 18.230 19.000 0.047 0.000 1.081 160 A HN 2.247 nan 8.150 nan 0.000 0.510 161 S N 1.898 117.629 115.700 0.051 0.000 2.611 161 S HA 0.600 5.071 4.470 0.001 0.000 0.270 161 S C -1.235 173.391 174.600 0.044 0.000 1.131 161 S CA -0.842 57.386 58.200 0.046 0.000 0.826 161 S CB 1.081 64.312 63.200 0.051 0.000 1.095 161 S HN 0.740 nan 8.310 nan 0.000 0.461 162 Q N 1.296 121.122 119.800 0.043 0.000 2.365 162 Q HA 0.758 5.098 4.340 0.001 0.000 0.269 162 Q C -2.533 173.500 176.000 0.055 0.000 1.061 162 Q CA -1.595 54.234 55.803 0.043 0.000 0.816 162 Q CB 1.542 30.303 28.738 0.039 0.000 1.325 162 Q HN 0.745 nan 8.270 nan 0.000 0.446 163 P HA 0.357 nan 4.420 nan 0.000 0.276 163 P C -2.668 174.666 177.300 0.058 0.000 1.261 163 P CA -1.358 61.783 63.100 0.068 0.000 0.800 163 P CB -0.056 31.705 31.700 0.103 0.000 1.066 164 P HA -0.006 nan 4.420 nan 0.000 0.269 164 P C -0.190 177.153 177.300 0.071 0.000 1.209 164 P CA 0.299 63.376 63.100 -0.037 0.000 0.776 164 P CB 0.342 31.858 31.700 -0.307 0.000 0.876 165 H N 2.299 121.379 119.070 0.017 0.000 2.782 165 H HA 0.217 4.774 4.556 0.001 0.000 0.285 165 H C -0.712 174.637 175.328 0.035 0.000 1.093 165 H CA -0.549 55.528 56.048 0.048 0.000 1.410 165 H CB 0.507 30.311 29.762 0.071 0.000 1.439 165 H HN 0.069 nan 8.280 nan 0.000 0.469 166 V N 7.379 127.134 119.914 -0.265 0.000 2.461 166 V HA 0.122 4.243 4.120 0.001 0.000 0.275 166 V C 0.432 176.315 176.094 -0.350 0.000 1.047 166 V CA -0.312 61.872 62.300 -0.194 0.000 0.955 166 V CB 0.828 32.604 31.823 -0.077 0.000 0.988 166 V HN 0.576 nan 8.190 nan 0.000 0.471 167 V N 4.057 123.838 119.914 -0.221 0.000 3.074 167 V HA 0.973 5.094 4.120 0.001 0.000 0.314 167 V C -0.397 175.508 176.094 -0.314 0.000 1.117 167 V CA -0.727 61.402 62.300 -0.284 0.000 1.014 167 V CB 2.089 33.761 31.823 -0.251 0.000 1.057 167 V HN 0.798 nan 8.190 nan 0.000 0.438 168 V N -0.696 118.996 119.914 -0.369 0.000 3.074 168 V HA 0.766 4.887 4.120 0.001 0.000 0.314 168 V C -1.056 174.743 176.094 -0.491 0.000 1.117 168 V CA -0.882 61.212 62.300 -0.344 0.000 1.014 168 V CB 2.018 33.806 31.823 -0.058 0.000 1.057 168 V HN 0.827 nan 8.190 nan 0.000 0.438 169 F N 1.109 121.163 119.950 0.174 0.000 2.403 169 F HA 0.607 5.134 4.527 0.001 0.000 0.355 169 F C 0.263 176.244 175.800 0.301 0.000 1.119 169 F CA -0.487 57.633 58.000 0.200 0.000 1.007 169 F CB 1.774 40.761 39.000 -0.021 0.000 1.194 169 F HN 0.519 nan 8.300 nan 0.000 0.443 170 K N 4.596 125.299 120.400 0.505 0.000 2.264 170 K HA 0.205 4.525 4.320 0.001 0.000 0.277 170 K C -0.092 176.797 176.600 0.481 0.000 1.067 170 K CA -0.684 55.873 56.287 0.451 0.000 0.900 170 K CB 0.711 33.430 32.500 0.365 0.000 1.124 170 K HN 0.524 nan 8.250 nan 0.000 0.469 171 K N 3.055 123.692 120.400 0.395 0.000 2.451 171 K HA 0.034 4.355 4.320 0.001 0.000 0.280 171 K C -0.292 176.343 176.600 0.060 0.000 1.020 171 K CA -0.094 56.241 56.287 0.080 0.000 1.008 171 K CB 0.652 33.194 32.500 0.069 0.000 0.917 171 K HN 0.725 nan 8.250 nan 0.000 0.478 172 A N 0.000 122.743 122.820 -0.128 0.000 2.254 172 A HA 0.000 4.321 4.320 0.001 0.000 0.244 172 A CA 0.000 52.016 52.037 -0.034 0.000 0.836 172 A CB 0.000 18.833 19.000 -0.278 0.000 0.831 172 A HN 0.000 nan 8.150 nan 0.000 0.486