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 1w97_1_L DATA FIRST_RESID 2 DATA SEQUENCE SEFLTVRLSS QKEADIPWLV WSAEQQEVIA SGQVAGWEAL HEIESYADQR DATA SEQUENCE SVVVLLAASD LILTSVEXXX XXXXQLENXL PYLLEDXXAQ DVEDVHFCVL DATA SEQUENCE SKGRETADVV GVDRLWLRAC LDHLKACGFD VKRVLPDVLA IPRPEHGLAA DATA SEQUENCE LQLGDEWLVR KSTTQGXAVD AQWLSLLAAS DWVQNEGEYL PLQALTPLPE DATA SEQUENCE LSLAETQEWR YEPSGLVXQL LTQEALTSKF NLLTGSFKL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.581 174.600 -0.031 0.000 1.055 2 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 2 S CB 0.000 63.124 63.200 -0.127 0.000 0.593 3 E N 0.291 120.357 120.200 -0.222 0.000 2.340 3 E HA 0.725 5.077 4.350 0.003 0.000 0.273 3 E C -1.925 174.524 176.600 -0.252 0.000 0.891 3 E CA -0.601 55.774 56.400 -0.041 0.000 0.757 3 E CB 2.095 31.784 29.700 -0.019 0.000 1.231 3 E HN 0.332 nan 8.360 nan 0.000 0.439 4 F N 0.889 120.912 119.950 0.122 0.000 2.618 4 F HA 0.595 5.124 4.527 0.003 0.000 0.332 4 F C -0.634 175.254 175.800 0.147 0.000 1.061 4 F CA -1.157 56.927 58.000 0.140 0.000 0.974 4 F CB 1.021 40.136 39.000 0.191 0.000 1.310 4 F HN 0.217 nan 8.300 nan 0.000 0.491 5 L N 1.102 122.517 121.223 0.319 0.000 2.441 5 L HA 0.649 4.991 4.340 0.003 0.000 0.270 5 L C -0.855 176.163 176.870 0.248 0.000 0.973 5 L CA -0.053 54.932 54.840 0.242 0.000 0.842 5 L CB 1.465 43.588 42.059 0.106 0.000 1.239 5 L HN 0.597 nan 8.230 nan 0.000 0.406 6 T N 4.414 119.106 114.554 0.230 0.000 2.902 6 T HA 0.800 5.152 4.350 0.003 0.000 0.283 6 T C -0.633 174.174 174.700 0.179 0.000 1.009 6 T CA -0.361 61.839 62.100 0.167 0.000 1.051 6 T CB 1.626 70.545 68.868 0.086 0.000 0.999 6 T HN 0.705 nan 8.240 nan 0.000 0.474 7 V N 0.827 120.824 119.914 0.138 0.000 2.851 7 V HA 0.818 4.940 4.120 0.003 0.000 0.307 7 V C -0.945 175.184 176.094 0.059 0.000 1.129 7 V CA -1.490 60.885 62.300 0.125 0.000 0.932 7 V CB 1.953 33.854 31.823 0.130 0.000 1.024 7 V HN 0.824 nan 8.190 nan 0.000 0.426 8 R N 3.846 124.378 120.500 0.052 0.000 2.239 8 R HA 0.739 5.081 4.340 0.003 0.000 0.332 8 R C -1.695 174.642 176.300 0.062 0.000 0.988 8 R CA -0.384 55.743 56.100 0.044 0.000 0.859 8 R CB 1.086 31.404 30.300 0.030 0.000 1.148 8 R HN 0.774 nan 8.270 nan 0.000 0.482 9 L N 4.079 125.345 121.223 0.072 0.000 2.264 9 L HA 0.451 4.792 4.340 0.003 0.000 0.289 9 L C 0.146 177.228 176.870 0.354 0.000 1.044 9 L CA 0.296 55.217 54.840 0.136 0.000 0.807 9 L CB 1.453 43.502 42.059 -0.017 0.000 1.192 9 L HN 0.951 nan 8.230 nan 0.000 0.425 10 S N 1.046 116.987 115.700 0.402 0.000 2.677 10 S HA 0.472 4.944 4.470 0.003 0.000 0.290 10 S C 0.930 175.893 174.600 0.605 0.000 1.124 10 S CA -0.361 58.068 58.200 0.381 0.000 1.017 10 S CB 1.174 64.480 63.200 0.177 0.000 1.215 10 S HN 0.386 nan 8.310 nan 0.000 0.524 11 S N 0.035 115.850 115.700 0.192 0.000 2.486 11 S HA 0.132 4.604 4.470 0.003 0.000 0.220 11 S C 0.441 175.047 174.600 0.010 0.000 1.011 11 S CA 0.092 58.328 58.200 0.059 0.000 0.921 11 S CB -0.275 62.652 63.200 -0.456 0.000 0.785 11 S HN 0.639 nan 8.310 nan 0.000 0.517 12 Q N 2.226 122.042 119.800 0.026 0.000 2.489 12 Q HA 0.092 4.434 4.340 0.003 0.000 0.231 12 Q C 0.544 176.573 176.000 0.048 0.000 1.273 12 Q CA -0.038 55.763 55.803 -0.004 0.000 0.898 12 Q CB 0.068 28.810 28.738 0.006 0.000 1.545 12 Q HN 0.432 nan 8.270 nan 0.000 0.538 13 K N 0.458 120.801 120.400 -0.095 0.000 2.442 13 K HA -0.228 4.094 4.320 0.003 0.000 0.200 13 K C 1.545 178.214 176.600 0.115 0.000 1.045 13 K CA 1.502 57.739 56.287 -0.083 0.000 0.937 13 K CB -0.227 32.022 32.500 -0.419 0.000 0.757 13 K HN 0.591 nan 8.250 nan 0.000 0.474 14 E N 1.633 121.872 120.200 0.065 0.000 2.415 14 E HA 0.255 4.607 4.350 0.003 0.000 0.197 14 E C 0.924 177.577 176.600 0.088 0.000 1.007 14 E CA 0.424 56.867 56.400 0.072 0.000 0.890 14 E CB 0.114 29.832 29.700 0.030 0.000 0.891 14 E HN 0.466 nan 8.360 nan 0.000 0.496 15 A N 1.633 124.512 122.820 0.098 0.000 2.386 15 A HA 0.396 4.717 4.320 0.003 0.000 0.248 15 A C -0.132 177.517 177.584 0.108 0.000 1.082 15 A CA -0.286 51.803 52.037 0.087 0.000 0.789 15 A CB 0.202 19.248 19.000 0.077 0.000 1.025 15 A HN 0.335 nan 8.150 nan 0.000 0.490 16 D N 0.013 120.460 120.400 0.079 0.000 2.419 16 D HA 0.209 4.851 4.640 0.003 0.000 0.236 16 D C -0.302 176.055 176.300 0.095 0.000 1.165 16 D CA 1.104 55.154 54.000 0.084 0.000 0.882 16 D CB 0.564 41.396 40.800 0.054 0.000 1.201 16 D HN 0.363 nan 8.370 nan 0.000 0.443 17 I N 2.414 123.053 120.570 0.115 0.000 2.476 17 I HA 0.165 4.337 4.170 0.003 0.000 0.281 17 I C -2.481 173.729 176.117 0.154 0.000 1.040 17 I CA -2.005 59.365 61.300 0.117 0.000 1.094 17 I CB 2.172 40.233 38.000 0.102 0.000 1.219 17 I HN -0.104 nan 8.210 nan 0.000 0.450 18 P HA 0.039 nan 4.420 nan 0.000 0.271 18 P C -1.122 176.238 177.300 0.100 0.000 1.226 18 P CA 0.097 63.210 63.100 0.022 0.000 0.765 18 P CB 0.290 31.965 31.700 -0.041 0.000 0.835 19 W N 4.746 126.029 121.300 -0.028 0.000 2.844 19 W HA 0.766 5.428 4.660 0.003 0.000 0.340 19 W C -2.433 174.046 176.519 -0.065 0.000 1.093 19 W CA -1.333 55.993 57.345 -0.032 0.000 1.212 19 W CB 0.979 30.421 29.460 -0.031 0.000 1.422 19 W HN 0.250 nan 8.180 nan 0.000 0.515 20 L N 3.192 124.474 121.223 0.099 0.000 2.493 20 L HA 0.544 4.885 4.340 0.003 0.000 0.265 20 L C -1.603 175.379 176.870 0.187 0.000 0.954 20 L CA -0.598 54.216 54.840 -0.044 0.000 0.844 20 L CB 2.155 44.150 42.059 -0.107 0.000 1.302 20 L HN 0.282 nan 8.230 nan 0.000 0.405 21 V N 4.593 124.631 119.914 0.207 0.000 2.383 21 V HA 0.301 4.423 4.120 0.003 0.000 0.275 21 V C -0.736 175.552 176.094 0.325 0.000 1.036 21 V CA -0.162 62.304 62.300 0.277 0.000 0.889 21 V CB 1.291 33.277 31.823 0.272 0.000 0.985 21 V HN 0.752 nan 8.190 nan 0.000 0.459 22 W N 5.176 126.566 121.300 0.151 0.000 2.471 22 W HA 0.471 5.132 4.660 0.003 0.000 0.318 22 W C -0.218 176.414 176.519 0.187 0.000 1.034 22 W CA -0.741 56.675 57.345 0.118 0.000 1.224 22 W CB 2.026 31.514 29.460 0.047 0.000 1.335 22 W HN 0.538 nan 8.180 nan 0.000 0.452 23 S N 4.832 120.222 115.700 -0.517 0.000 2.411 23 S HA 0.395 4.867 4.470 0.003 0.000 0.304 23 S C 0.918 174.961 174.600 -0.928 0.000 1.098 23 S CA 0.430 58.328 58.200 -0.502 0.000 1.068 23 S CB 1.006 63.992 63.200 -0.356 0.000 1.032 23 S HN 0.597 nan 8.310 nan 0.000 0.511 24 A N 4.913 127.468 122.820 -0.441 0.000 1.873 24 A HA 0.069 4.391 4.320 0.003 0.000 0.215 24 A C 2.184 179.673 177.584 -0.158 0.000 1.186 24 A CA 1.779 53.686 52.037 -0.216 0.000 0.616 24 A CB -1.586 17.548 19.000 0.222 0.000 0.823 24 A HN 0.981 nan 8.150 nan 0.000 0.442 25 E N -1.496 118.646 120.200 -0.098 0.000 2.021 25 E HA -0.247 4.105 4.350 0.003 0.000 0.200 25 E C 2.275 178.808 176.600 -0.112 0.000 1.015 25 E CA 2.825 59.183 56.400 -0.070 0.000 0.824 25 E CB -1.490 28.180 29.700 -0.050 0.000 0.762 25 E HN 0.986 nan 8.360 nan 0.000 0.454 26 Q N -1.103 118.597 119.800 -0.166 0.000 2.436 26 Q HA 0.207 4.549 4.340 0.003 0.000 0.209 26 Q C 1.575 177.442 176.000 -0.220 0.000 0.965 26 Q CA 1.566 57.273 55.803 -0.160 0.000 0.910 26 Q CB -0.183 28.466 28.738 -0.148 0.000 0.980 26 Q HN 0.765 nan 8.270 nan 0.000 0.491 27 Q N -1.424 118.151 119.800 -0.375 0.000 2.460 27 Q HA -0.107 4.235 4.340 0.003 0.000 0.311 27 Q C -0.201 175.487 176.000 -0.520 0.000 1.396 27 Q CA 1.644 57.173 55.803 -0.457 0.000 0.838 27 Q CB -2.037 26.656 28.738 -0.075 0.000 1.140 27 Q HN 1.080 nan 8.270 nan 0.000 0.415 28 E N -1.810 117.883 120.200 -0.845 0.000 2.433 28 E HA 0.748 5.100 4.350 0.003 0.000 0.278 28 E C -0.945 175.477 176.600 -0.298 0.000 0.976 28 E CA -0.408 55.784 56.400 -0.346 0.000 0.793 28 E CB 1.220 30.829 29.700 -0.151 0.000 1.311 28 E HN 1.128 nan 8.360 nan 0.000 0.460 29 V N -0.528 119.480 119.914 0.157 0.000 2.539 29 V HA 0.685 4.807 4.120 0.003 0.000 0.292 29 V C 0.615 176.767 176.094 0.096 0.000 1.045 29 V CA -0.240 62.218 62.300 0.264 0.000 0.945 29 V CB 0.817 32.802 31.823 0.270 0.000 0.993 29 V HN 0.931 nan 8.190 nan 0.000 0.464 30 I N 3.246 123.876 120.570 0.100 0.000 2.810 30 I HA 0.571 4.743 4.170 0.003 0.000 0.262 30 I C 1.073 177.255 176.117 0.108 0.000 1.131 30 I CA 1.110 62.467 61.300 0.095 0.000 1.453 30 I CB 0.364 38.438 38.000 0.123 0.000 1.161 30 I HN 0.915 nan 8.210 nan 0.000 0.444 31 A N 0.015 122.878 122.820 0.073 0.000 2.605 31 A HA 0.724 5.046 4.320 0.003 0.000 0.294 31 A C -0.930 176.392 177.584 -0.437 0.000 1.062 31 A CA -0.217 51.800 52.037 -0.033 0.000 0.682 31 A CB 1.349 20.473 19.000 0.206 0.000 1.278 31 A HN 0.123 nan 8.150 nan 0.000 0.410 32 S N -0.380 114.778 115.700 -0.902 0.000 2.552 32 S HA 0.951 5.423 4.470 0.003 0.000 0.272 32 S C -0.230 173.498 174.600 -1.455 0.000 1.150 32 S CA 0.104 57.435 58.200 -1.449 0.000 0.849 32 S CB 1.104 63.911 63.200 -0.656 0.000 1.113 32 S HN 2.711 nan 8.310 nan 0.000 0.458 33 G N 0.529 108.282 108.800 -1.745 0.000 2.348 33 G HA2 0.528 4.489 3.960 0.003 0.000 0.296 33 G HA3 0.528 4.489 3.960 0.003 0.000 0.296 33 G C -2.399 172.268 174.900 -0.388 0.000 1.258 33 G CA -0.742 43.917 45.100 -0.736 0.000 0.868 33 G HN 0.791 nan 8.290 nan 0.000 0.488 34 Q N -0.813 119.047 119.800 0.101 0.000 2.337 34 Q HA 0.641 4.983 4.340 0.003 0.000 0.270 34 Q C -1.336 174.849 176.000 0.309 0.000 1.043 34 Q CA -0.771 55.150 55.803 0.197 0.000 0.794 34 Q CB 3.262 32.051 28.738 0.085 0.000 1.281 34 Q HN 0.322 nan 8.270 nan 0.000 0.446 35 V N 1.870 121.960 119.914 0.293 0.000 2.378 35 V HA 0.490 4.612 4.120 0.003 0.000 0.288 35 V C -0.525 175.659 176.094 0.151 0.000 1.016 35 V CA -0.575 61.847 62.300 0.202 0.000 0.840 35 V CB 1.516 33.433 31.823 0.157 0.000 0.994 35 V HN 0.879 nan 8.190 nan 0.000 0.431 36 A N 4.880 127.777 122.820 0.128 0.000 2.444 36 A HA 0.666 4.988 4.320 0.003 0.000 0.287 36 A C 0.885 178.545 177.584 0.127 0.000 1.195 36 A CA 0.761 52.866 52.037 0.113 0.000 0.858 36 A CB -0.683 18.372 19.000 0.092 0.000 1.117 36 A HN 2.033 nan 8.150 nan 0.000 0.521 37 G N 1.657 110.546 108.800 0.148 0.000 2.758 37 G HA2 -0.211 3.751 3.960 0.003 0.000 0.686 37 G HA3 -0.211 3.751 3.960 0.003 0.000 0.686 37 G C 0.191 175.246 174.900 0.258 0.000 1.389 37 G CA 0.018 45.237 45.100 0.199 0.000 0.845 37 G HN 0.889 nan 8.290 nan 0.000 0.572 38 W N 0.181 121.501 121.300 0.034 0.000 2.350 38 W HA 0.064 4.726 4.660 0.003 0.000 0.289 38 W C 2.445 179.060 176.519 0.161 0.000 1.215 38 W CA 1.836 59.195 57.345 0.024 0.000 1.236 38 W CB -0.009 29.366 29.460 -0.143 0.000 1.130 38 W HN 0.725 nan 8.180 nan 0.000 0.541 39 E N -0.695 119.718 120.200 0.354 0.000 2.230 39 E HA 0.024 4.375 4.350 0.003 0.000 0.192 39 E C 2.149 178.916 176.600 0.278 0.000 0.987 39 E CA 1.116 57.723 56.400 0.346 0.000 0.841 39 E CB -0.572 29.281 29.700 0.255 0.000 0.783 39 E HN 0.065 nan 8.360 nan 0.000 0.481 40 A N 0.321 123.254 122.820 0.190 0.000 2.209 40 A HA -0.044 4.277 4.320 0.003 0.000 0.212 40 A C 1.825 179.461 177.584 0.087 0.000 1.158 40 A CA 0.371 52.492 52.037 0.140 0.000 0.742 40 A CB -0.569 18.503 19.000 0.120 0.000 0.790 40 A HN 0.246 nan 8.150 nan 0.000 0.472 41 L N -0.951 120.283 121.223 0.018 0.000 2.349 41 L HA -0.194 4.148 4.340 0.003 0.000 0.220 41 L C 2.186 178.997 176.870 -0.098 0.000 1.130 41 L CA 0.875 55.649 54.840 -0.111 0.000 0.791 41 L CB -0.726 41.122 42.059 -0.352 0.000 0.918 41 L HN 0.518 nan 8.230 nan 0.000 0.444 42 H N 0.635 119.718 119.070 0.022 0.000 2.457 42 H HA -0.113 4.445 4.556 0.003 0.000 0.294 42 H C 1.660 176.992 175.328 0.007 0.000 1.064 42 H CA 1.328 57.393 56.048 0.028 0.000 1.330 42 H CB 0.113 29.881 29.762 0.010 0.000 1.395 42 H HN 0.606 nan 8.280 nan 0.000 0.541 43 E N 1.142 121.398 120.200 0.092 0.000 2.526 43 E HA -0.023 4.329 4.350 0.003 0.000 0.198 43 E C 1.337 177.902 176.600 -0.058 0.000 1.091 43 E CA 0.465 56.881 56.400 0.026 0.000 0.880 43 E CB -0.323 29.402 29.700 0.041 0.000 0.873 43 E HN 0.622 nan 8.360 nan 0.000 0.527 44 I N -4.985 115.528 120.570 -0.095 0.000 4.160 44 I HA 0.354 4.526 4.170 0.003 0.000 0.325 44 I C 1.639 177.659 176.117 -0.160 0.000 1.455 44 I CA 0.189 61.381 61.300 -0.179 0.000 1.142 44 I CB 0.255 37.906 38.000 -0.581 0.000 1.262 44 I HN -0.060 nan 8.210 nan 0.000 0.483 45 E N 2.204 122.344 120.200 -0.101 0.000 2.171 45 E HA -0.239 4.112 4.350 0.003 0.000 0.197 45 E C 2.166 178.622 176.600 -0.240 0.000 0.997 45 E CA 2.118 58.431 56.400 -0.146 0.000 0.810 45 E CB -0.962 28.749 29.700 0.018 0.000 0.738 45 E HN 0.840 nan 8.360 nan 0.000 0.467 46 S N -0.457 115.099 115.700 -0.240 0.000 2.368 46 S HA -0.176 4.296 4.470 0.003 0.000 0.225 46 S C 2.078 176.477 174.600 -0.335 0.000 1.030 46 S CA 1.365 59.384 58.200 -0.302 0.000 0.999 46 S CB -0.783 62.183 63.200 -0.390 0.000 0.844 46 S HN 0.684 nan 8.310 nan 0.000 0.459 47 Y N 2.176 122.309 120.300 -0.279 0.000 2.333 47 Y HA 0.056 4.607 4.550 0.003 0.000 0.290 47 Y C 2.874 178.606 175.900 -0.281 0.000 1.144 47 Y CA 0.672 58.627 58.100 -0.243 0.000 1.228 47 Y CB -0.516 37.773 38.460 -0.285 0.000 0.985 47 Y HN 0.425 nan 8.280 nan 0.000 0.542 48 A N -0.676 121.951 122.820 -0.322 0.000 1.970 48 A HA -0.071 4.250 4.320 0.003 0.000 0.216 48 A C 0.659 178.077 177.584 -0.277 0.000 1.170 48 A CA 0.428 52.188 52.037 -0.462 0.000 0.645 48 A CB -0.365 17.984 19.000 -1.085 0.000 0.816 48 A HN 0.115 nan 8.150 nan 0.000 0.447 49 D N 1.231 121.492 120.400 -0.231 0.000 2.479 49 D HA 0.142 4.784 4.640 0.003 0.000 0.257 49 D C 0.060 176.286 176.300 -0.124 0.000 1.230 49 D CA 0.865 54.772 54.000 -0.155 0.000 0.912 49 D CB 0.100 40.819 40.800 -0.135 0.000 1.130 49 D HN 0.432 nan 8.370 nan 0.000 0.515 50 Q N 0.289 120.024 119.800 -0.108 0.000 2.488 50 Q HA -0.205 4.137 4.340 0.003 0.000 0.260 50 Q C -0.171 175.762 176.000 -0.110 0.000 0.842 50 Q CA 0.739 56.485 55.803 -0.096 0.000 1.161 50 Q CB -0.881 27.808 28.738 -0.082 0.000 1.348 50 Q HN 0.512 nan 8.270 nan 0.000 0.639 51 R N -0.092 120.333 120.500 -0.126 0.000 2.771 51 R HA 0.521 4.863 4.340 0.003 0.000 0.274 51 R C -0.734 175.470 176.300 -0.160 0.000 0.987 51 R CA -0.557 55.450 56.100 -0.154 0.000 0.908 51 R CB 1.668 31.909 30.300 -0.098 0.000 1.213 51 R HN -0.014 nan 8.270 nan 0.000 0.468 52 S N 1.090 116.636 115.700 -0.256 0.000 2.523 52 S HA 0.243 4.715 4.470 0.003 0.000 0.275 52 S C -0.072 174.527 174.600 -0.002 0.000 1.281 52 S CA -0.737 57.360 58.200 -0.172 0.000 1.050 52 S CB 1.283 64.285 63.200 -0.330 0.000 0.937 52 S HN 0.218 nan 8.310 nan 0.000 0.492 53 V N 4.094 124.052 119.914 0.074 0.000 2.394 53 V HA 0.335 4.457 4.120 0.003 0.000 0.282 53 V C -0.112 176.092 176.094 0.183 0.000 1.031 53 V CA -0.598 61.795 62.300 0.155 0.000 0.881 53 V CB 1.547 33.484 31.823 0.190 0.000 0.982 53 V HN 0.719 nan 8.190 nan 0.000 0.451 54 V N 6.013 126.051 119.914 0.207 0.000 2.398 54 V HA 0.452 4.574 4.120 0.003 0.000 0.286 54 V C -0.165 175.995 176.094 0.109 0.000 1.026 54 V CA -0.524 61.872 62.300 0.160 0.000 0.868 54 V CB 1.884 33.802 31.823 0.159 0.000 0.982 54 V HN 0.603 nan 8.190 nan 0.000 0.443 55 V N 6.629 126.585 119.914 0.069 0.000 2.417 55 V HA 0.467 4.589 4.120 0.003 0.000 0.291 55 V C -0.227 175.881 176.094 0.024 0.000 1.024 55 V CA -0.508 61.809 62.300 0.028 0.000 0.861 55 V CB 1.637 33.443 31.823 -0.027 0.000 0.985 55 V HN 0.645 nan 8.190 nan 0.000 0.436 56 L N 6.207 127.445 121.223 0.025 0.000 2.301 56 L HA 0.493 4.835 4.340 0.003 0.000 0.278 56 L C -0.324 176.575 176.870 0.049 0.000 1.022 56 L CA -0.235 54.621 54.840 0.027 0.000 0.854 56 L CB 0.957 43.026 42.059 0.016 0.000 1.226 56 L HN 0.442 nan 8.230 nan 0.000 0.429 57 L N 2.809 124.075 121.223 0.071 0.000 2.397 57 L HA 0.417 4.759 4.340 0.003 0.000 0.271 57 L C 0.964 177.918 176.870 0.140 0.000 1.148 57 L CA -0.299 54.643 54.840 0.170 0.000 0.825 57 L CB 0.917 43.124 42.059 0.247 0.000 1.117 57 L HN 0.626 nan 8.230 nan 0.000 0.456 58 A N 2.339 125.259 122.820 0.166 0.000 2.462 58 A HA 0.395 4.717 4.320 0.003 0.000 0.243 58 A C 1.207 178.812 177.584 0.036 0.000 1.076 58 A CA 0.347 52.431 52.037 0.078 0.000 0.773 58 A CB 0.609 19.650 19.000 0.069 0.000 1.010 58 A HN 0.976 nan 8.150 nan 0.000 0.493 59 A N 2.069 124.894 122.820 0.008 0.000 1.908 59 A HA -0.118 4.204 4.320 0.003 0.000 0.218 59 A C 2.337 179.900 177.584 -0.036 0.000 1.181 59 A CA 2.372 54.401 52.037 -0.014 0.000 0.627 59 A CB -1.138 17.852 19.000 -0.017 0.000 0.818 59 A HN 1.598 nan 8.150 nan 0.000 0.445 60 S N 0.162 115.838 115.700 -0.039 0.000 2.440 60 S HA -0.121 4.350 4.470 0.003 0.000 0.238 60 S C 0.479 175.013 174.600 -0.111 0.000 1.010 60 S CA 1.224 59.389 58.200 -0.059 0.000 0.972 60 S CB -0.334 62.840 63.200 -0.043 0.000 0.774 60 S HN 0.563 nan 8.310 nan 0.000 0.501 61 D N 1.702 122.013 120.400 -0.149 0.000 2.460 61 D HA 0.449 5.090 4.640 0.003 0.000 0.229 61 D C -0.007 176.164 176.300 -0.215 0.000 1.170 61 D CA -0.032 53.789 54.000 -0.299 0.000 0.827 61 D CB 0.152 40.590 40.800 -0.604 0.000 0.973 61 D HN 0.477 nan 8.370 nan 0.000 0.496 62 L N -2.272 118.885 121.223 -0.110 0.000 3.041 62 L HA 0.564 4.906 4.340 0.003 0.000 0.278 62 L C -1.326 175.522 176.870 -0.038 0.000 1.051 62 L CA -1.750 53.053 54.840 -0.062 0.000 0.957 62 L CB 0.541 42.588 42.059 -0.019 0.000 1.538 62 L HN -0.201 nan 8.230 nan 0.000 0.393 63 I N -0.673 119.893 120.570 -0.006 0.000 2.509 63 I HA 0.829 5.001 4.170 0.003 0.000 0.293 63 I C -1.298 174.849 176.117 0.050 0.000 1.020 63 I CA -0.868 60.447 61.300 0.025 0.000 1.088 63 I CB 1.833 39.873 38.000 0.067 0.000 1.267 63 I HN 0.547 nan 8.210 nan 0.000 0.430 64 L N 5.707 126.948 121.223 0.029 0.000 2.349 64 L HA 0.847 5.189 4.340 0.003 0.000 0.278 64 L C 0.079 176.976 176.870 0.045 0.000 0.996 64 L CA -0.172 54.691 54.840 0.037 0.000 0.825 64 L CB 1.837 43.904 42.059 0.013 0.000 1.243 64 L HN 0.942 nan 8.230 nan 0.000 0.412 65 T N 0.659 115.246 114.554 0.056 0.000 2.661 65 T HA 0.540 4.892 4.350 0.003 0.000 0.305 65 T C -1.407 173.301 174.700 0.013 0.000 1.441 65 T CA -0.319 61.804 62.100 0.038 0.000 0.999 65 T CB 1.922 70.808 68.868 0.030 0.000 1.650 65 T HN 0.472 nan 8.240 nan 0.000 0.489 66 S N 0.226 115.920 115.700 -0.010 0.000 2.568 66 S HA 0.855 5.327 4.470 0.003 0.000 0.293 66 S C -0.661 173.883 174.600 -0.093 0.000 1.089 66 S CA -0.560 57.613 58.200 -0.045 0.000 0.945 66 S CB 1.590 64.781 63.200 -0.015 0.000 1.077 66 S HN 0.976 nan 8.310 nan 0.000 0.485 67 V N -0.855 118.972 119.914 -0.146 0.000 3.141 67 V HA 0.842 4.964 4.120 0.003 0.000 0.312 67 V C -0.263 175.748 176.094 -0.137 0.000 1.157 67 V CA -0.812 61.378 62.300 -0.183 0.000 1.041 67 V CB 1.145 32.752 31.823 -0.360 0.000 1.071 67 V HN 1.077 nan 8.190 nan 0.000 0.441 77 L N 0.496 121.725 121.223 0.011 0.000 2.388 77 L HA 0.595 4.937 4.340 0.003 0.000 0.264 77 L C 0.094 176.977 176.870 0.022 0.000 0.998 77 L CA -0.696 54.153 54.840 0.015 0.000 0.817 77 L CB 1.089 43.158 42.059 0.016 0.000 1.338 77 L HN 0.923 nan 8.230 nan 0.000 0.414 78 E N 0.388 120.603 120.200 0.025 0.000 2.447 78 E HA 0.066 4.417 4.350 0.003 0.000 0.195 78 E C 0.296 176.924 176.600 0.046 0.000 1.028 78 E CA -0.062 56.359 56.400 0.036 0.000 0.876 78 E CB -0.205 29.516 29.700 0.035 0.000 0.885 78 E HN 0.617 nan 8.360 nan 0.000 0.500 82 P HA 0.142 nan 4.420 nan 0.000 0.226 82 P C -0.242 176.976 177.300 -0.137 0.000 1.783 82 P CA 0.165 63.210 63.100 -0.092 0.000 0.980 82 P CB -0.703 30.982 31.700 -0.026 0.000 1.967 83 Y N -0.677 119.606 120.300 -0.028 0.000 2.286 83 Y HA 0.573 5.124 4.550 0.003 0.000 0.347 83 Y C 0.504 176.340 175.900 -0.107 0.000 1.351 83 Y CA -1.077 56.983 58.100 -0.066 0.000 1.640 83 Y CB 0.519 38.920 38.460 -0.097 0.000 1.560 83 Y HN -0.108 nan 8.280 nan 0.000 0.574 84 L N 1.498 122.853 121.223 0.221 0.000 2.699 84 L HA 0.039 4.381 4.340 0.003 0.000 0.329 84 L C -1.287 175.646 176.870 0.105 0.000 1.244 84 L CA -0.261 54.643 54.840 0.107 0.000 0.762 84 L CB 0.124 42.191 42.059 0.013 0.000 1.042 84 L HN 0.658 nan 8.230 nan 0.000 0.522 85 L N 0.221 121.511 121.223 0.112 0.000 2.719 85 L HA 0.506 4.848 4.340 0.003 0.000 0.236 85 L C 0.076 176.946 176.870 0.000 0.000 1.285 85 L CA 0.375 55.236 54.840 0.036 0.000 1.222 85 L CB -0.611 41.456 42.059 0.014 0.000 1.493 85 L HN 0.349 nan 8.230 nan 0.000 0.415 86 E N 0.234 120.446 120.200 0.020 0.000 2.343 86 E HA 0.648 5.000 4.350 0.003 0.000 0.286 86 E C -1.713 174.913 176.600 0.044 0.000 0.915 86 E CA -0.401 56.009 56.400 0.016 0.000 0.784 86 E CB 2.586 32.286 29.700 -0.001 0.000 1.251 86 E HN 0.231 nan 8.360 nan 0.000 0.407 91 Q N 0.874 120.719 119.800 0.075 0.000 2.795 91 Q HA 0.515 4.857 4.340 0.003 0.000 0.225 91 Q C -0.084 175.953 176.000 0.062 0.000 0.967 91 Q CA 0.583 56.417 55.803 0.052 0.000 1.105 91 Q CB 0.018 28.774 28.738 0.031 0.000 1.759 91 Q HN 1.779 nan 8.270 nan 0.000 0.514 92 D N 0.479 120.910 120.400 0.051 0.000 2.845 92 D HA -0.270 4.372 4.640 0.003 0.000 0.229 92 D C 1.150 177.498 176.300 0.080 0.000 1.170 92 D CA 1.216 55.248 54.000 0.053 0.000 0.717 92 D CB -2.185 38.638 40.800 0.038 0.000 1.073 92 D HN 1.340 nan 8.370 nan 0.000 0.424 93 V N -0.386 119.593 119.914 0.107 0.000 2.363 93 V HA -0.370 3.752 4.120 0.003 0.000 0.256 93 V C 1.514 177.715 176.094 0.178 0.000 1.123 93 V CA 2.670 65.070 62.300 0.166 0.000 1.108 93 V CB -0.902 31.005 31.823 0.140 0.000 0.843 93 V HN 0.553 nan 8.190 nan 0.000 0.461 94 E N -0.631 119.640 120.200 0.119 0.000 2.373 94 E HA 0.395 4.747 4.350 0.003 0.000 0.267 94 E C 0.879 177.532 176.600 0.088 0.000 1.032 94 E CA 0.695 57.157 56.400 0.104 0.000 0.889 94 E CB 0.064 29.807 29.700 0.071 0.000 0.984 94 E HN 0.594 nan 8.360 nan 0.000 0.425 95 D N 0.584 121.037 120.400 0.088 0.000 3.090 95 D HA -0.152 4.490 4.640 0.003 0.000 0.215 95 D C -0.000 176.337 176.300 0.063 0.000 1.140 95 D CA 0.799 54.844 54.000 0.074 0.000 0.937 95 D CB -1.916 38.922 40.800 0.062 0.000 1.108 95 D HN 0.183 nan 8.370 nan 0.000 0.420 96 V N 1.638 121.564 119.914 0.020 0.000 2.247 96 V HA 0.426 4.548 4.120 0.003 0.000 0.262 96 V C 0.537 176.372 176.094 -0.433 0.000 1.096 96 V CA -0.753 61.447 62.300 -0.166 0.000 0.895 96 V CB 0.576 32.276 31.823 -0.205 0.000 1.141 96 V HN 0.696 nan 8.190 nan 0.000 0.478 97 H N 4.123 123.039 119.070 -0.256 0.000 3.177 97 H HA -0.022 4.536 4.556 0.003 0.000 0.313 97 H C -0.996 174.065 175.328 -0.446 0.000 0.983 97 H CA 0.759 56.701 56.048 -0.177 0.000 1.358 97 H CB -0.077 29.657 29.762 -0.048 0.000 1.294 97 H HN 0.413 nan 8.280 nan 0.000 0.587 98 F N 2.923 123.018 119.950 0.241 0.000 2.565 98 F HA 0.377 4.906 4.527 0.003 0.000 0.313 98 F C -0.228 175.571 175.800 -0.001 0.000 1.091 98 F CA -0.626 57.408 58.000 0.057 0.000 0.915 98 F CB 1.532 40.592 39.000 0.100 0.000 1.208 98 F HN 0.437 nan 8.300 nan 0.000 0.453 99 C N 2.340 121.759 119.300 0.198 0.000 2.563 99 C HA 0.656 5.118 4.460 0.003 0.000 0.314 99 C C -0.461 174.664 174.990 0.224 0.000 1.199 99 C CA -0.859 58.246 59.018 0.145 0.000 1.564 99 C CB 1.732 29.492 27.740 0.033 0.000 2.173 99 C HN 0.542 nan 8.230 nan 0.000 0.485 100 V N 6.267 126.309 119.914 0.213 0.000 2.304 100 V HA 0.137 4.259 4.120 0.003 0.000 0.262 100 V C 0.993 177.190 176.094 0.171 0.000 1.061 100 V CA 0.204 62.622 62.300 0.196 0.000 0.872 100 V CB 0.516 32.452 31.823 0.189 0.000 1.077 100 V HN 0.824 nan 8.190 nan 0.000 0.480 101 L N 2.644 123.976 121.223 0.182 0.000 1.970 101 L HA -0.069 4.273 4.340 0.003 0.000 0.212 101 L C 1.120 178.118 176.870 0.214 0.000 1.071 101 L CA 1.434 56.426 54.840 0.255 0.000 0.751 101 L CB -0.216 41.972 42.059 0.214 0.000 0.889 101 L HN 0.583 nan 8.230 nan 0.000 0.432 102 S N -1.781 114.007 115.700 0.146 0.000 2.671 102 S HA 0.477 4.949 4.470 0.003 0.000 0.299 102 S C -0.540 174.100 174.600 0.067 0.000 1.116 102 S CA -0.632 57.630 58.200 0.104 0.000 0.912 102 S CB 2.473 65.731 63.200 0.097 0.000 1.130 102 S HN 0.008 nan 8.310 nan 0.000 0.501 103 K N 1.318 121.747 120.400 0.048 0.000 2.842 103 K HA 0.419 4.740 4.320 0.003 0.000 0.176 103 K C 0.279 176.892 176.600 0.021 0.000 1.080 103 K CA -0.201 56.106 56.287 0.033 0.000 0.954 103 K CB 0.208 32.730 32.500 0.036 0.000 1.203 103 K HN 0.750 nan 8.250 nan 0.000 0.611 104 G N 0.341 109.150 108.800 0.015 0.000 2.699 104 G HA2 0.226 4.188 3.960 0.003 0.000 0.246 104 G HA3 0.226 4.188 3.960 0.003 0.000 0.246 104 G C 1.061 175.964 174.900 0.004 0.000 1.219 104 G CA 0.129 45.234 45.100 0.009 0.000 0.866 104 G HN 0.625 nan 8.290 nan 0.000 0.572 105 R N -0.630 119.871 120.500 0.002 0.000 2.097 105 R HA 0.007 4.348 4.340 0.003 0.000 0.236 105 R C 2.621 178.920 176.300 -0.003 0.000 1.135 105 R CA 2.961 59.062 56.100 0.001 0.000 0.934 105 R CB -1.680 28.620 30.300 -0.000 0.000 0.846 105 R HN 0.938 nan 8.270 nan 0.000 0.431 106 E N -0.938 119.258 120.200 -0.006 0.000 2.201 106 E HA 0.166 4.518 4.350 0.003 0.000 0.193 106 E C 1.235 177.824 176.600 -0.018 0.000 0.957 106 E CA 0.844 57.238 56.400 -0.011 0.000 0.858 106 E CB 0.204 29.898 29.700 -0.011 0.000 0.816 106 E HN 0.628 nan 8.360 nan 0.000 0.475 107 T N -1.181 113.363 114.554 -0.018 0.000 2.900 107 T HA 0.671 5.023 4.350 0.003 0.000 0.295 107 T C -1.339 173.348 174.700 -0.022 0.000 1.044 107 T CA 0.143 62.225 62.100 -0.029 0.000 0.995 107 T CB 1.414 70.265 68.868 -0.029 0.000 1.072 107 T HN 0.647 nan 8.240 nan 0.000 0.473 108 A N 2.891 125.688 122.820 -0.037 0.000 2.354 108 A HA 0.771 5.093 4.320 0.003 0.000 0.321 108 A C -0.876 176.695 177.584 -0.021 0.000 1.125 108 A CA -0.748 51.279 52.037 -0.017 0.000 0.799 108 A CB 1.070 20.062 19.000 -0.014 0.000 1.293 108 A HN 0.820 nan 8.150 nan 0.000 0.452 109 D N 0.571 120.983 120.400 0.019 0.000 2.175 109 D HA 0.515 5.157 4.640 0.003 0.000 0.248 109 D C -0.231 176.100 176.300 0.052 0.000 1.047 109 D CA 0.184 54.202 54.000 0.031 0.000 0.883 109 D CB 1.892 42.724 40.800 0.054 0.000 1.180 109 D HN 0.598 nan 8.370 nan 0.000 0.438 110 V N -1.480 118.467 119.914 0.055 0.000 3.159 110 V HA 0.757 4.879 4.120 0.003 0.000 0.308 110 V C -0.620 175.563 176.094 0.148 0.000 1.190 110 V CA -0.862 61.511 62.300 0.123 0.000 1.037 110 V CB 1.900 33.807 31.823 0.140 0.000 1.060 110 V HN 0.249 nan 8.190 nan 0.000 0.437 111 V N 0.476 120.508 119.914 0.197 0.000 2.680 111 V HA 0.930 5.052 4.120 0.003 0.000 0.309 111 V C 0.554 176.759 176.094 0.185 0.000 1.052 111 V CA 0.136 62.517 62.300 0.136 0.000 0.908 111 V CB 1.768 33.610 31.823 0.032 0.000 1.001 111 V HN 1.397 nan 8.190 nan 0.000 0.431 112 G N 1.390 110.235 108.800 0.075 0.000 2.626 112 G HA2 0.617 4.579 3.960 0.003 0.000 0.304 112 G HA3 0.617 4.579 3.960 0.003 0.000 0.304 112 G C -1.608 173.178 174.900 -0.189 0.000 1.385 112 G CA -0.618 44.372 45.100 -0.184 0.000 0.957 112 G HN 0.761 nan 8.290 nan 0.000 0.504 113 V N 2.626 122.387 119.914 -0.255 0.000 2.577 113 V HA 0.489 4.611 4.120 0.003 0.000 0.303 113 V C -0.862 175.195 176.094 -0.061 0.000 1.042 113 V CA -0.954 61.291 62.300 -0.091 0.000 0.872 113 V CB 1.859 33.658 31.823 -0.039 0.000 0.998 113 V HN 0.869 nan 8.190 nan 0.000 0.423 114 D N 5.407 125.818 120.400 0.018 0.000 2.451 114 D HA 0.216 4.858 4.640 0.003 0.000 0.254 114 D C 1.406 177.797 176.300 0.153 0.000 1.204 114 D CA 0.960 54.998 54.000 0.064 0.000 0.896 114 D CB 1.637 42.481 40.800 0.074 0.000 1.136 114 D HN 0.805 nan 8.370 nan 0.000 0.499 115 R N 3.269 123.873 120.500 0.173 0.000 2.204 115 R HA -0.185 4.156 4.340 0.003 0.000 0.253 115 R C 2.037 178.533 176.300 0.327 0.000 1.172 115 R CA 2.189 58.487 56.100 0.330 0.000 0.994 115 R CB -1.508 28.943 30.300 0.252 0.000 0.874 115 R HN 0.717 nan 8.270 nan 0.000 0.462 116 L N -4.106 117.251 121.223 0.223 0.000 2.168 116 L HA 0.284 4.626 4.340 0.003 0.000 0.203 116 L C 2.386 179.396 176.870 0.233 0.000 1.078 116 L CA 1.125 56.085 54.840 0.199 0.000 0.780 116 L CB -0.987 41.159 42.059 0.144 0.000 0.939 116 L HN 0.346 nan 8.230 nan 0.000 0.451 117 W N 0.544 121.880 121.300 0.060 0.000 2.388 117 W HA -0.073 4.589 4.660 0.003 0.000 0.294 117 W C 2.262 178.835 176.519 0.090 0.000 1.212 117 W CA 1.702 59.082 57.345 0.058 0.000 1.271 117 W CB -0.191 29.281 29.460 0.020 0.000 1.126 117 W HN 0.289 nan 8.180 nan 0.000 0.535 118 L N 1.704 122.987 121.223 0.101 0.000 1.994 118 L HA -0.141 4.201 4.340 0.003 0.000 0.208 118 L C 2.535 179.343 176.870 -0.104 0.000 1.071 118 L CA 2.525 57.270 54.840 -0.159 0.000 0.745 118 L CB -1.382 40.487 42.059 -0.317 0.000 0.892 118 L HN -0.014 nan 8.230 nan 0.000 0.431 119 R N 0.162 120.764 120.500 0.170 0.000 2.120 119 R HA -0.036 4.306 4.340 0.003 0.000 0.234 119 R C 2.063 178.426 176.300 0.104 0.000 1.123 119 R CA 1.542 57.808 56.100 0.277 0.000 0.975 119 R CB -0.890 29.625 30.300 0.359 0.000 0.866 119 R HN 0.539 nan 8.270 nan 0.000 0.446 120 A N -0.362 122.493 122.820 0.058 0.000 1.877 120 A HA -0.160 4.162 4.320 0.003 0.000 0.216 120 A C 2.479 180.114 177.584 0.085 0.000 1.186 120 A CA 1.596 53.681 52.037 0.081 0.000 0.620 120 A CB -1.070 17.971 19.000 0.069 0.000 0.822 120 A HN 0.535 nan 8.150 nan 0.000 0.443 121 C N -0.818 118.410 119.300 -0.120 0.000 2.425 121 C HA -0.013 4.448 4.460 0.003 0.000 0.277 121 C C 2.559 177.404 174.990 -0.241 0.000 1.280 121 C CA 0.862 59.701 59.018 -0.298 0.000 1.744 121 C CB -1.536 25.842 27.740 -0.604 0.000 1.989 121 C HN 0.608 nan 8.230 nan 0.000 0.491 122 L N 0.431 121.573 121.223 -0.135 0.000 2.275 122 L HA -0.116 4.226 4.340 0.003 0.000 0.215 122 L C 2.020 178.867 176.870 -0.038 0.000 1.119 122 L CA 1.307 56.107 54.840 -0.067 0.000 0.790 122 L CB -0.407 41.672 42.059 0.032 0.000 0.919 122 L HN 0.423 nan 8.230 nan 0.000 0.443 123 D N -2.276 118.122 120.400 -0.004 0.000 2.380 123 D HA -0.109 4.533 4.640 0.003 0.000 0.212 123 D C 1.758 178.058 176.300 0.000 0.000 1.021 123 D CA 0.492 54.500 54.000 0.014 0.000 0.884 123 D CB 0.167 41.000 40.800 0.055 0.000 1.001 123 D HN 0.310 nan 8.370 nan 0.000 0.506 124 H N 1.021 120.035 119.070 -0.092 0.000 2.457 124 H HA 0.063 4.620 4.556 0.003 0.000 0.294 124 H C 1.987 177.129 175.328 -0.309 0.000 1.064 124 H CA 1.129 57.102 56.048 -0.126 0.000 1.330 124 H CB -0.114 29.582 29.762 -0.110 0.000 1.395 124 H HN 0.022 nan 8.280 nan 0.000 0.541 125 L N -0.210 120.762 121.223 -0.418 0.000 2.209 125 L HA -0.007 4.335 4.340 0.003 0.000 0.207 125 L C 2.324 179.028 176.870 -0.276 0.000 1.094 125 L CA 0.961 55.444 54.840 -0.596 0.000 0.790 125 L CB -0.180 41.562 42.059 -0.528 0.000 0.932 125 L HN 0.183 nan 8.230 nan 0.000 0.447 126 K N 0.724 121.043 120.400 -0.135 0.000 2.487 126 K HA 0.041 4.363 4.320 0.003 0.000 0.192 126 K C 1.336 177.917 176.600 -0.032 0.000 1.027 126 K CA 0.594 56.862 56.287 -0.031 0.000 1.054 126 K CB 0.249 32.744 32.500 -0.008 0.000 0.824 126 K HN 0.229 nan 8.250 nan 0.000 0.510 127 A N -0.529 122.232 122.820 -0.099 0.000 2.390 127 A HA 0.145 4.467 4.320 0.003 0.000 0.232 127 A C 1.121 178.671 177.584 -0.057 0.000 1.233 127 A CA -0.305 51.697 52.037 -0.059 0.000 0.907 127 A CB 0.048 19.018 19.000 -0.050 0.000 0.967 127 A HN 0.408 nan 8.150 nan 0.000 0.512 128 C N -1.902 117.316 119.300 -0.136 0.000 3.491 128 C HA 0.519 4.981 4.460 0.003 0.000 0.298 128 C C 1.749 176.865 174.990 0.210 0.000 1.424 128 C CA 0.208 59.159 59.018 -0.112 0.000 1.772 128 C CB -0.220 27.161 27.740 -0.597 0.000 2.447 128 C HN 1.071 nan 8.230 nan 0.000 0.670 129 G N 0.807 109.722 108.800 0.192 0.000 2.134 129 G HA2 -0.198 3.764 3.960 0.003 0.000 0.209 129 G HA3 -0.198 3.764 3.960 0.003 0.000 0.209 129 G C -0.293 174.689 174.900 0.137 0.000 0.993 129 G CA -0.435 44.743 45.100 0.130 0.000 0.669 129 G HN 0.318 nan 8.290 nan 0.000 0.519 130 F N 1.407 121.292 119.950 -0.109 0.000 2.411 130 F HA 0.505 5.033 4.527 0.003 0.000 0.355 130 F C 0.537 176.299 175.800 -0.064 0.000 1.117 130 F CA -1.845 56.101 58.000 -0.090 0.000 1.139 130 F CB 1.452 40.382 39.000 -0.116 0.000 1.120 130 F HN 0.046 nan 8.300 nan 0.000 0.493 131 D N 3.651 124.099 120.400 0.079 0.000 2.494 131 D HA 0.247 4.889 4.640 0.003 0.000 0.217 131 D C -0.543 175.795 176.300 0.064 0.000 1.153 131 D CA -0.066 53.962 54.000 0.046 0.000 0.954 131 D CB 0.370 41.169 40.800 -0.003 0.000 1.034 131 D HN 0.172 nan 8.370 nan 0.000 0.518 132 V N 3.172 123.135 119.914 0.082 0.000 2.655 132 V HA 0.391 4.513 4.120 0.003 0.000 0.300 132 V C 1.484 177.620 176.094 0.070 0.000 1.044 132 V CA 0.822 63.170 62.300 0.080 0.000 1.095 132 V CB 0.847 32.703 31.823 0.055 0.000 0.952 132 V HN 0.646 nan 8.190 nan 0.000 0.485 133 K N 4.204 124.655 120.400 0.085 0.000 2.521 133 K HA 0.449 4.771 4.320 0.003 0.000 0.213 133 K C 0.661 177.321 176.600 0.101 0.000 1.223 133 K CA 0.018 56.357 56.287 0.086 0.000 1.013 133 K CB 0.677 33.228 32.500 0.084 0.000 1.017 133 K HN 0.650 nan 8.250 nan 0.000 0.591 134 R N -0.636 119.926 120.500 0.103 0.000 2.664 134 R HA 0.594 4.936 4.340 0.003 0.000 0.266 134 R C -2.209 174.136 176.300 0.076 0.000 1.046 134 R CA -0.408 55.751 56.100 0.098 0.000 0.885 134 R CB 2.273 32.644 30.300 0.119 0.000 1.254 134 R HN 0.019 nan 8.270 nan 0.000 0.465 135 V N 4.637 124.589 119.914 0.064 0.000 2.655 135 V HA 0.517 4.639 4.120 0.003 0.000 0.301 135 V C -0.879 175.240 176.094 0.042 0.000 1.082 135 V CA -0.734 61.587 62.300 0.034 0.000 0.899 135 V CB 1.800 33.619 31.823 -0.006 0.000 1.014 135 V HN 0.706 nan 8.190 nan 0.000 0.429 136 L N 2.519 123.764 121.223 0.036 0.000 2.540 136 L HA 0.840 5.182 4.340 0.003 0.000 0.256 136 L C -3.076 173.790 176.870 -0.007 0.000 1.001 136 L CA -2.317 52.538 54.840 0.026 0.000 0.843 136 L CB 2.344 44.446 42.059 0.072 0.000 1.436 136 L HN 0.290 nan 8.230 nan 0.000 0.410 137 P HA 0.023 nan 4.420 nan 0.000 0.261 137 P C -0.217 177.055 177.300 -0.047 0.000 1.183 137 P CA 0.172 63.245 63.100 -0.046 0.000 0.761 137 P CB 0.442 32.086 31.700 -0.092 0.000 0.785 138 D N 3.108 123.498 120.400 -0.017 0.000 2.221 138 D HA -0.157 4.485 4.640 0.003 0.000 0.204 138 D C 1.332 177.612 176.300 -0.034 0.000 0.982 138 D CA 1.449 55.437 54.000 -0.020 0.000 0.857 138 D CB -0.930 39.867 40.800 -0.005 0.000 0.934 138 D HN 0.264 nan 8.370 nan 0.000 0.475 139 V N -0.904 118.988 119.914 -0.035 0.000 2.453 139 V HA -0.052 4.070 4.120 0.003 0.000 0.247 139 V C 2.403 178.464 176.094 -0.054 0.000 1.048 139 V CA 0.768 63.053 62.300 -0.025 0.000 1.049 139 V CB -1.084 30.738 31.823 -0.001 0.000 0.672 139 V HN 0.142 nan 8.190 nan 0.000 0.457 140 L N 0.691 121.844 121.223 -0.117 0.000 2.693 140 L HA 0.341 4.683 4.340 0.003 0.000 0.242 140 L C 1.860 178.662 176.870 -0.114 0.000 1.157 140 L CA 0.719 55.439 54.840 -0.200 0.000 0.929 140 L CB -0.613 41.159 42.059 -0.478 0.000 1.103 140 L HN 0.466 nan 8.230 nan 0.000 0.430 141 A N -0.356 122.427 122.820 -0.062 0.000 2.508 141 A HA 0.371 4.693 4.320 0.003 0.000 0.250 141 A C 0.656 178.213 177.584 -0.045 0.000 1.208 141 A CA -0.343 51.671 52.037 -0.038 0.000 0.960 141 A CB 0.318 19.294 19.000 -0.040 0.000 1.099 141 A HN 0.235 nan 8.150 nan 0.000 0.542 142 I N 2.808 123.356 120.570 -0.038 0.000 2.416 142 I HA 0.218 4.390 4.170 0.003 0.000 0.288 142 I C -2.166 173.932 176.117 -0.031 0.000 1.051 142 I CA -2.108 59.171 61.300 -0.035 0.000 1.375 142 I CB 1.318 39.309 38.000 -0.015 0.000 1.407 142 I HN 0.090 nan 8.210 nan 0.000 0.516 143 P HA 0.137 nan 4.420 nan 0.000 0.271 143 P C -0.762 176.519 177.300 -0.031 0.000 1.226 143 P CA -0.122 62.955 63.100 -0.039 0.000 0.765 143 P CB 0.786 32.452 31.700 -0.057 0.000 0.835 144 R N 3.791 124.277 120.500 -0.024 0.000 2.589 144 R HA 0.530 4.872 4.340 0.003 0.000 0.293 144 R C -1.965 174.317 176.300 -0.029 0.000 0.963 144 R CA -1.766 54.317 56.100 -0.027 0.000 0.905 144 R CB 0.825 31.112 30.300 -0.022 0.000 1.144 144 R HN 0.390 nan 8.270 nan 0.000 0.459 145 P HA 0.116 nan 4.420 nan 0.000 0.275 145 P C 0.614 177.895 177.300 -0.031 0.000 1.270 145 P CA -0.015 63.064 63.100 -0.035 0.000 0.791 145 P CB 0.610 32.284 31.700 -0.042 0.000 1.089 146 E N -1.459 118.725 120.200 -0.026 0.000 2.077 146 E HA -0.088 4.264 4.350 0.003 0.000 0.193 146 E C 1.175 177.758 176.600 -0.028 0.000 0.989 146 E CA 2.212 58.599 56.400 -0.022 0.000 0.800 146 E CB -1.531 28.158 29.700 -0.018 0.000 0.746 146 E HN 0.849 nan 8.360 nan 0.000 0.452 147 H N -2.991 116.060 119.070 -0.032 0.000 2.834 147 H HA 0.730 5.287 4.556 0.003 0.000 0.369 147 H C 1.035 176.332 175.328 -0.053 0.000 1.174 147 H CA -0.405 55.620 56.048 -0.039 0.000 1.165 147 H CB 1.204 30.949 29.762 -0.029 0.000 1.820 147 H HN 1.344 nan 8.280 nan 0.000 0.558 148 G N -0.952 107.806 108.800 -0.069 0.000 2.681 148 G HA2 0.045 4.007 3.960 0.003 0.000 0.220 148 G HA3 0.045 4.007 3.960 0.003 0.000 0.220 148 G C -0.453 174.370 174.900 -0.128 0.000 1.353 148 G CA -0.139 44.905 45.100 -0.093 0.000 0.872 148 G HN 1.113 nan 8.290 nan 0.000 0.557 149 L N 0.194 121.316 121.223 -0.169 0.000 2.352 149 L HA 0.821 5.163 4.340 0.003 0.000 0.269 149 L C 0.777 177.548 176.870 -0.165 0.000 1.034 149 L CA -0.363 54.366 54.840 -0.186 0.000 0.806 149 L CB 1.915 43.822 42.059 -0.253 0.000 1.244 149 L HN 1.430 nan 8.230 nan 0.000 0.447 150 A N 1.090 123.846 122.820 -0.106 0.000 2.374 150 A HA 0.917 5.238 4.320 0.003 0.000 0.305 150 A C -0.938 176.641 177.584 -0.009 0.000 1.053 150 A CA -0.321 51.677 52.037 -0.065 0.000 0.726 150 A CB 1.613 20.590 19.000 -0.038 0.000 1.229 150 A HN 0.771 nan 8.150 nan 0.000 0.431 151 A N 1.477 124.322 122.820 0.042 0.000 2.485 151 A HA 0.958 5.280 4.320 0.003 0.000 0.292 151 A C -1.090 176.686 177.584 0.320 0.000 1.147 151 A CA -0.592 51.566 52.037 0.202 0.000 0.750 151 A CB 1.519 20.647 19.000 0.213 0.000 1.331 151 A HN 2.133 nan 8.150 nan 0.000 0.419 152 L N -0.785 120.631 121.223 0.322 0.000 2.592 152 L HA 0.745 5.087 4.340 0.003 0.000 0.258 152 L C -0.539 175.981 176.870 -0.582 0.000 0.926 152 L CA -0.372 54.441 54.840 -0.044 0.000 0.885 152 L CB 1.541 43.575 42.059 -0.041 0.000 1.380 152 L HN 1.079 nan 8.230 nan 0.000 0.415 153 Q N 3.532 122.604 119.800 -1.213 0.000 2.349 153 Q HA 0.542 4.884 4.340 0.003 0.000 0.254 153 Q C -1.293 174.339 176.000 -0.613 0.000 0.980 153 Q CA -0.295 54.668 55.803 -1.400 0.000 0.924 153 Q CB 1.474 29.207 28.738 -1.674 0.000 1.209 153 Q HN 0.576 nan 8.270 nan 0.000 0.445 154 L N 3.596 124.568 121.223 -0.420 0.000 2.313 154 L HA 0.669 5.011 4.340 0.003 0.000 0.273 154 L C 0.956 177.714 176.870 -0.187 0.000 1.028 154 L CA 1.206 55.903 54.840 -0.238 0.000 0.871 154 L CB 0.729 42.696 42.059 -0.153 0.000 1.242 154 L HN 1.228 nan 8.230 nan 0.000 0.434 155 G N 3.806 112.503 108.800 -0.173 0.000 2.514 155 G HA2 -0.337 3.625 3.960 0.003 0.000 0.265 155 G HA3 -0.337 3.625 3.960 0.003 0.000 0.265 155 G C 0.279 175.097 174.900 -0.137 0.000 1.150 155 G CA 0.312 45.341 45.100 -0.119 0.000 0.959 155 G HN 0.812 nan 8.290 nan 0.000 0.556 156 D N 1.689 122.030 120.400 -0.097 0.000 2.325 156 D HA 0.272 4.913 4.640 0.003 0.000 0.225 156 D C 0.658 176.914 176.300 -0.072 0.000 1.096 156 D CA 0.805 54.757 54.000 -0.081 0.000 0.844 156 D CB 0.333 41.094 40.800 -0.065 0.000 0.925 156 D HN 0.680 nan 8.370 nan 0.000 0.513 157 E N -0.898 119.233 120.200 -0.115 0.000 2.281 157 E HA 0.503 4.855 4.350 0.003 0.000 0.262 157 E C -1.339 175.155 176.600 -0.176 0.000 0.933 157 E CA -0.908 55.457 56.400 -0.059 0.000 0.809 157 E CB 1.535 31.214 29.700 -0.035 0.000 1.242 157 E HN 0.038 nan 8.360 nan 0.000 0.418 158 W N 1.811 123.125 121.300 0.023 0.000 2.632 158 W HA 0.461 5.122 4.660 0.003 0.000 0.328 158 W C -1.100 175.432 176.519 0.023 0.000 1.044 158 W CA -0.396 56.968 57.345 0.033 0.000 1.225 158 W CB 1.043 30.542 29.460 0.065 0.000 1.396 158 W HN 0.220 nan 8.180 nan 0.000 0.499 159 L N 4.316 125.666 121.223 0.212 0.000 2.322 159 L HA 0.759 5.101 4.340 0.003 0.000 0.281 159 L C -0.608 176.385 176.870 0.206 0.000 1.014 159 L CA -1.255 53.669 54.840 0.139 0.000 0.815 159 L CB 1.361 43.443 42.059 0.040 0.000 1.247 159 L HN -0.001 nan 8.230 nan 0.000 0.421 160 V N 3.231 123.254 119.914 0.182 0.000 2.525 160 V HA 0.444 4.566 4.120 0.003 0.000 0.299 160 V C -0.346 175.900 176.094 0.253 0.000 1.034 160 V CA -0.619 61.812 62.300 0.219 0.000 0.863 160 V CB 2.166 34.169 31.823 0.300 0.000 0.999 160 V HN 0.692 nan 8.190 nan 0.000 0.423 161 R N 3.165 123.753 120.500 0.148 0.000 2.346 161 R HA 0.484 4.826 4.340 0.003 0.000 0.311 161 R C 0.603 176.922 176.300 0.031 0.000 0.983 161 R CA -0.443 55.722 56.100 0.108 0.000 0.880 161 R CB 1.377 31.696 30.300 0.032 0.000 1.100 161 R HN 0.779 nan 8.270 nan 0.000 0.453 162 K N 1.348 121.744 120.400 -0.006 0.000 2.216 162 K HA 0.073 4.395 4.320 0.003 0.000 0.207 162 K C 0.553 177.070 176.600 -0.139 0.000 1.041 162 K CA 0.569 56.723 56.287 -0.222 0.000 0.966 162 K CB 0.285 32.485 32.500 -0.501 0.000 0.955 162 K HN 0.595 nan 8.250 nan 0.000 0.468 163 S N -1.573 114.085 115.700 -0.069 0.000 2.837 163 S HA 0.105 4.577 4.470 0.003 0.000 0.314 163 S C 1.140 175.741 174.600 0.000 0.000 1.098 163 S CA -0.102 58.076 58.200 -0.037 0.000 0.903 163 S CB 0.915 64.100 63.200 -0.025 0.000 1.310 163 S HN 0.123 nan 8.310 nan 0.000 0.581 164 T N 0.095 114.669 114.554 0.033 0.000 2.821 164 T HA -0.016 4.336 4.350 0.003 0.000 0.267 164 T C 1.236 175.978 174.700 0.070 0.000 1.046 164 T CA 2.100 64.255 62.100 0.091 0.000 1.139 164 T CB -1.080 67.873 68.868 0.142 0.000 0.871 164 T HN 0.938 nan 8.240 nan 0.000 0.454 165 T N -0.788 113.793 114.554 0.044 0.000 3.296 165 T HA 0.461 4.813 4.350 0.003 0.000 0.285 165 T C -0.136 174.555 174.700 -0.014 0.000 1.014 165 T CA -0.649 61.433 62.100 -0.029 0.000 0.920 165 T CB 0.141 69.055 68.868 0.077 0.000 1.143 165 T HN 0.350 nan 8.240 nan 0.000 0.522 166 Q N 0.331 120.143 119.800 0.020 0.000 2.292 166 Q HA 0.671 5.013 4.340 0.003 0.000 0.270 166 Q C -0.475 175.631 176.000 0.177 0.000 1.024 166 Q CA -0.973 54.893 55.803 0.106 0.000 0.768 166 Q CB 2.325 31.138 28.738 0.124 0.000 1.250 166 Q HN 0.551 nan 8.270 nan 0.000 0.447 170 V N -1.486 118.510 119.914 0.136 0.000 3.206 170 V HA 0.760 4.882 4.120 0.003 0.000 0.305 170 V C -1.284 174.954 176.094 0.239 0.000 1.257 170 V CA -1.104 61.330 62.300 0.222 0.000 1.057 170 V CB 1.972 33.952 31.823 0.262 0.000 1.075 170 V HN 0.781 nan 8.190 nan 0.000 0.443 171 D N 1.436 121.984 120.400 0.248 0.000 2.312 171 D HA 0.426 5.068 4.640 0.003 0.000 0.252 171 D C 1.296 177.674 176.300 0.130 0.000 1.150 171 D CA 0.552 54.574 54.000 0.036 0.000 0.870 171 D CB 1.980 42.582 40.800 -0.330 0.000 1.153 171 D HN 1.030 nan 8.370 nan 0.000 0.457 172 A N 3.463 126.401 122.820 0.198 0.000 2.225 172 A HA -0.270 4.052 4.320 0.003 0.000 0.222 172 A C 1.311 179.039 177.584 0.239 0.000 1.170 172 A CA 1.558 53.848 52.037 0.422 0.000 0.672 172 A CB -0.398 18.747 19.000 0.241 0.000 0.802 172 A HN 0.559 nan 8.150 nan 0.000 0.481 173 Q N -3.329 116.488 119.800 0.029 0.000 2.341 173 Q HA 0.321 4.662 4.340 0.003 0.000 0.325 173 Q C -0.355 175.649 176.000 0.007 0.000 0.920 173 Q CA -0.252 55.524 55.803 -0.045 0.000 1.065 173 Q CB -0.006 28.621 28.738 -0.184 0.000 1.218 173 Q HN 0.599 nan 8.270 nan 0.000 0.434 174 W N -0.148 121.186 121.300 0.057 0.000 1.166 174 W HA 0.381 5.043 4.660 0.003 0.000 0.203 174 W C 0.208 176.734 176.519 0.012 0.000 0.772 174 W CA -1.146 56.215 57.345 0.027 0.000 1.253 174 W CB -0.007 29.469 29.460 0.028 0.000 0.848 174 W HN 0.276 nan 8.180 nan 0.000 0.403 175 L N 0.071 121.398 121.223 0.173 0.000 1.993 175 L HA -0.147 4.195 4.340 0.003 0.000 0.206 175 L C 2.460 179.348 176.870 0.030 0.000 1.074 175 L CA 1.731 56.601 54.840 0.049 0.000 0.746 175 L CB -0.872 41.093 42.059 -0.157 0.000 0.896 175 L HN -0.164 nan 8.230 nan 0.000 0.435 176 S N 0.008 115.703 115.700 -0.007 0.000 2.441 176 S HA -0.217 4.254 4.470 0.003 0.000 0.242 176 S C 1.809 176.376 174.600 -0.054 0.000 1.018 176 S CA 1.684 59.845 58.200 -0.066 0.000 0.988 176 S CB -0.341 62.839 63.200 -0.033 0.000 0.778 176 S HN 0.346 nan 8.310 nan 0.000 0.498 177 L N 0.716 121.942 121.223 0.005 0.000 1.988 177 L HA 0.095 4.437 4.340 0.003 0.000 0.207 177 L C 1.947 178.800 176.870 -0.029 0.000 1.071 177 L CA 1.779 56.603 54.840 -0.027 0.000 0.744 177 L CB -1.299 40.723 42.059 -0.061 0.000 0.893 177 L HN 0.250 nan 8.230 nan 0.000 0.433 178 L N 1.072 122.313 121.223 0.031 0.000 2.079 178 L HA -0.056 4.286 4.340 0.003 0.000 0.210 178 L C 2.468 179.363 176.870 0.042 0.000 1.081 178 L CA 1.833 56.739 54.840 0.109 0.000 0.752 178 L CB -1.477 40.744 42.059 0.271 0.000 0.896 178 L HN 0.474 nan 8.230 nan 0.000 0.433 179 A N -1.360 121.348 122.820 -0.186 0.000 2.142 179 A HA 0.352 4.674 4.320 0.003 0.000 0.208 179 A C 1.495 178.922 177.584 -0.261 0.000 1.344 179 A CA 1.128 52.802 52.037 -0.605 0.000 1.045 179 A CB -0.875 17.563 19.000 -0.937 0.000 0.784 179 A HN 0.428 nan 8.150 nan 0.000 0.509 180 A N -2.001 120.741 122.820 -0.130 0.000 2.631 180 A HA 0.371 4.692 4.320 0.003 0.000 0.179 180 A C 0.926 178.462 177.584 -0.080 0.000 1.492 180 A CA 0.679 52.677 52.037 -0.066 0.000 1.077 180 A CB -0.886 18.093 19.000 -0.035 0.000 1.249 180 A HN 0.702 nan 8.150 nan 0.000 0.466 181 S N 0.091 115.760 115.700 -0.052 0.000 2.634 181 S HA 0.201 4.673 4.470 0.003 0.000 0.254 181 S C 0.877 175.457 174.600 -0.034 0.000 1.299 181 S CA 1.056 59.247 58.200 -0.017 0.000 0.974 181 S CB 0.460 63.691 63.200 0.051 0.000 1.001 181 S HN 0.339 nan 8.310 nan 0.000 0.584 182 D N -0.196 120.215 120.400 0.020 0.000 2.355 182 D HA 0.063 4.705 4.640 0.003 0.000 0.233 182 D C 1.342 177.685 176.300 0.071 0.000 0.997 182 D CA 0.599 54.605 54.000 0.009 0.000 0.920 182 D CB -0.599 40.218 40.800 0.028 0.000 1.063 182 D HN 0.729 nan 8.370 nan 0.000 0.465 183 W N 1.615 122.882 121.300 -0.055 0.000 2.285 183 W HA -0.242 4.420 4.660 0.003 0.000 0.290 183 W C 1.244 177.748 176.519 -0.025 0.000 1.217 183 W CA 1.268 58.593 57.345 -0.035 0.000 1.207 183 W CB -0.072 29.376 29.460 -0.021 0.000 1.136 183 W HN -0.161 nan 8.180 nan 0.000 0.546 184 V N 1.391 121.381 119.914 0.127 0.000 3.630 184 V HA -0.028 4.094 4.120 0.003 0.000 0.273 184 V C 0.567 176.604 176.094 -0.095 0.000 1.248 184 V CA 1.349 63.672 62.300 0.039 0.000 1.170 184 V CB -1.165 30.820 31.823 0.270 0.000 0.899 184 V HN 0.312 nan 8.190 nan 0.000 0.457 185 Q N -0.662 119.041 119.800 -0.163 0.000 2.553 185 Q HA 0.491 4.833 4.340 0.003 0.000 0.293 185 Q C -1.112 174.809 176.000 -0.132 0.000 1.038 185 Q CA -0.967 54.736 55.803 -0.166 0.000 0.777 185 Q CB 1.937 30.502 28.738 -0.288 0.000 1.487 185 Q HN 0.104 nan 8.270 nan 0.000 0.426 186 N N 0.450 119.100 118.700 -0.084 0.000 2.448 186 N HA 0.145 4.887 4.740 0.003 0.000 0.279 186 N C -1.174 174.317 175.510 -0.032 0.000 1.025 186 N CA -0.205 52.805 53.050 -0.068 0.000 0.898 186 N CB 0.998 39.444 38.487 -0.068 0.000 1.303 186 N HN 0.841 nan 8.380 nan 0.000 0.495 187 E N 2.343 122.525 120.200 -0.030 0.000 2.294 187 E HA -0.290 4.062 4.350 0.003 0.000 0.228 187 E C 0.728 177.330 176.600 0.004 0.000 1.253 187 E CA 0.884 57.276 56.400 -0.013 0.000 0.716 187 E CB -1.397 28.297 29.700 -0.011 0.000 1.184 187 E HN 1.021 nan 8.360 nan 0.000 0.374 188 G N -0.014 108.792 108.800 0.009 0.000 2.399 188 G HA2 -0.336 3.626 3.960 0.003 0.000 0.216 188 G HA3 -0.336 3.626 3.960 0.003 0.000 0.216 188 G C 0.103 175.061 174.900 0.097 0.000 1.096 188 G CA 0.036 45.166 45.100 0.049 0.000 0.650 188 G HN 0.329 nan 8.290 nan 0.000 0.512 189 E N 0.993 121.234 120.200 0.068 0.000 2.493 189 E HA 0.133 4.485 4.350 0.003 0.000 0.255 189 E C -0.723 175.957 176.600 0.134 0.000 0.999 189 E CA -0.261 56.199 56.400 0.100 0.000 0.934 189 E CB 0.036 29.765 29.700 0.049 0.000 0.940 189 E HN 0.336 nan 8.360 nan 0.000 0.473 190 Y N 4.880 125.192 120.300 0.020 0.000 2.620 190 Y HA 0.004 4.556 4.550 0.003 0.000 0.352 190 Y C 0.337 176.287 175.900 0.083 0.000 1.140 190 Y CA -0.290 57.839 58.100 0.049 0.000 1.529 190 Y CB 0.014 38.496 38.460 0.036 0.000 1.321 190 Y HN 0.414 nan 8.280 nan 0.000 0.501 191 L N 7.431 128.727 121.223 0.122 0.000 2.593 191 L HA -0.050 4.292 4.340 0.003 0.000 0.287 191 L C -1.795 175.181 176.870 0.176 0.000 1.243 191 L CA -1.232 53.657 54.840 0.082 0.000 0.890 191 L CB -0.289 41.748 42.059 -0.036 0.000 1.134 191 L HN 0.400 nan 8.230 nan 0.000 0.502 192 P HA 0.304 nan 4.420 nan 0.000 0.276 192 P C -1.170 176.061 177.300 -0.115 0.000 1.244 192 P CA -0.611 62.541 63.100 0.087 0.000 0.801 192 P CB 1.565 33.296 31.700 0.052 0.000 1.006 193 L N 0.710 121.777 121.223 -0.260 0.000 2.505 193 L HA 0.352 4.694 4.340 0.003 0.000 0.266 193 L C -0.733 175.967 176.870 -0.283 0.000 0.954 193 L CA -0.569 53.981 54.840 -0.483 0.000 0.852 193 L CB 2.218 43.527 42.059 -1.251 0.000 1.282 193 L HN 0.340 nan 8.230 nan 0.000 0.403 194 Q N 4.483 124.177 119.800 -0.176 0.000 2.368 194 Q HA 0.655 4.997 4.340 0.003 0.000 0.256 194 Q C -0.967 175.016 176.000 -0.029 0.000 0.980 194 Q CA -0.557 55.199 55.803 -0.078 0.000 0.887 194 Q CB 1.663 30.362 28.738 -0.064 0.000 1.221 194 Q HN 0.794 nan 8.270 nan 0.000 0.458 195 A N 4.810 127.671 122.820 0.068 0.000 2.331 195 A HA 0.350 4.671 4.320 0.003 0.000 0.283 195 A C 0.269 178.008 177.584 0.258 0.000 1.142 195 A CA -0.514 51.664 52.037 0.234 0.000 0.812 195 A CB 0.415 19.636 19.000 0.368 0.000 1.074 195 A HN 1.003 nan 8.150 nan 0.000 0.497 196 L N 1.498 122.854 121.223 0.222 0.000 2.607 196 L HA 0.173 4.515 4.340 0.003 0.000 0.228 196 L C 0.347 177.367 176.870 0.250 0.000 1.123 196 L CA 0.422 55.343 54.840 0.134 0.000 0.890 196 L CB 0.056 42.139 42.059 0.041 0.000 1.103 196 L HN 0.653 nan 8.230 nan 0.000 0.468 197 T N 1.289 116.069 114.554 0.377 0.000 2.921 197 T HA 0.325 4.677 4.350 0.003 0.000 0.297 197 T C -2.624 172.254 174.700 0.296 0.000 1.013 197 T CA -1.161 61.101 62.100 0.270 0.000 0.990 197 T CB 2.437 71.286 68.868 -0.032 0.000 1.023 197 T HN -0.181 nan 8.240 nan 0.000 0.447 198 P HA 0.065 nan 4.420 nan 0.000 0.261 198 P C -0.899 176.426 177.300 0.041 0.000 1.173 198 P CA -0.390 62.310 63.100 -0.666 0.000 0.760 198 P CB 0.183 31.442 31.700 -0.734 0.000 0.783 199 L N 4.350 125.613 121.223 0.068 0.000 2.357 199 L HA 0.654 4.996 4.340 0.003 0.000 0.273 199 L C -1.813 175.100 176.870 0.072 0.000 1.080 199 L CA -2.253 52.666 54.840 0.132 0.000 0.803 199 L CB -0.918 41.143 42.059 0.003 0.000 1.174 199 L HN 0.275 nan 8.230 nan 0.000 0.443 200 P HA 0.272 nan 4.420 nan 0.000 0.279 200 P C -0.314 176.995 177.300 0.015 0.000 1.239 200 P CA -0.224 62.911 63.100 0.058 0.000 0.789 200 P CB 0.499 32.256 31.700 0.096 0.000 0.933 201 E N 0.737 120.944 120.200 0.012 0.000 2.905 201 E HA 0.336 4.687 4.350 0.003 0.000 0.240 201 E C 0.056 176.645 176.600 -0.019 0.000 0.990 201 E CA 0.655 57.054 56.400 -0.001 0.000 0.954 201 E CB -0.957 28.743 29.700 -0.000 0.000 0.908 201 E HN 0.693 nan 8.360 nan 0.000 0.532 202 L N 0.390 121.588 121.223 -0.042 0.000 2.303 202 L HA 0.948 5.290 4.340 0.003 0.000 0.266 202 L C 1.273 178.079 176.870 -0.106 0.000 1.011 202 L CA -0.351 54.437 54.840 -0.087 0.000 0.818 202 L CB 1.322 43.289 42.059 -0.152 0.000 1.326 202 L HN 1.290 nan 8.230 nan 0.000 0.435 203 S N 1.147 116.773 115.700 -0.123 0.000 4.069 203 S HA 0.698 5.170 4.470 0.003 0.000 0.192 203 S C 0.435 174.935 174.600 -0.166 0.000 1.441 203 S CA 0.391 58.524 58.200 -0.113 0.000 0.994 203 S CB -1.596 61.555 63.200 -0.081 0.000 1.456 203 S HN 2.317 nan 8.310 nan 0.000 0.458 204 L N 0.630 121.740 121.223 -0.188 0.000 2.492 204 L HA 0.767 5.109 4.340 0.003 0.000 0.280 204 L C 1.009 177.767 176.870 -0.186 0.000 1.240 204 L CA 0.110 54.806 54.840 -0.239 0.000 0.831 204 L CB -0.897 41.050 42.059 -0.187 0.000 1.100 204 L HN 0.947 nan 8.230 nan 0.000 0.505 205 A N 1.083 123.770 122.820 -0.222 0.000 2.717 205 A HA 0.771 5.093 4.320 0.003 0.000 0.262 205 A C 1.382 178.796 177.584 -0.284 0.000 1.483 205 A CA 0.858 52.721 52.037 -0.290 0.000 0.889 205 A CB -0.474 18.176 19.000 -0.584 0.000 1.604 205 A HN 1.739 nan 8.150 nan 0.000 0.523 206 E N -1.523 118.474 120.200 -0.339 0.000 2.004 206 E HA 0.139 4.491 4.350 0.003 0.000 0.193 206 E C 1.813 178.287 176.600 -0.211 0.000 0.985 206 E CA 1.832 58.094 56.400 -0.229 0.000 0.832 206 E CB -1.767 27.814 29.700 -0.199 0.000 0.787 206 E HN 1.391 nan 8.360 nan 0.000 0.466 207 T N 0.163 114.561 114.554 -0.260 0.000 3.434 207 T HA 0.305 4.657 4.350 0.003 0.000 0.249 207 T C 0.725 175.367 174.700 -0.096 0.000 1.050 207 T CA 0.576 62.587 62.100 -0.148 0.000 0.952 207 T CB -0.493 68.312 68.868 -0.105 0.000 1.046 207 T HN 0.291 nan 8.240 nan 0.000 0.590 208 Q N 1.468 121.186 119.800 -0.136 0.000 2.431 208 Q HA 0.506 4.848 4.340 0.003 0.000 0.249 208 Q C -0.528 175.544 176.000 0.120 0.000 1.025 208 Q CA -0.370 55.467 55.803 0.058 0.000 0.835 208 Q CB 0.429 29.169 28.738 0.002 0.000 1.207 208 Q HN 0.472 nan 8.270 nan 0.000 0.490 209 E N 4.329 124.668 120.200 0.231 0.000 1.993 209 E HA 0.110 4.462 4.350 0.003 0.000 0.271 209 E C -1.567 175.273 176.600 0.400 0.000 1.008 209 E CA -0.493 56.045 56.400 0.230 0.000 0.814 209 E CB 0.174 29.956 29.700 0.136 0.000 1.098 209 E HN 0.628 nan 8.360 nan 0.000 0.407 210 W N 1.450 122.769 121.300 0.031 0.000 1.818 210 W HA 0.437 5.099 4.660 0.003 0.000 0.334 210 W C 0.973 177.521 176.519 0.047 0.000 0.753 210 W CA -1.142 56.221 57.345 0.030 0.000 1.826 210 W CB -0.058 29.408 29.460 0.010 0.000 2.001 210 W HN 0.756 nan 8.180 nan 0.000 0.324 211 R N 1.170 121.781 120.500 0.186 0.000 2.438 211 R HA 0.273 4.615 4.340 0.003 0.000 0.287 211 R C -1.079 175.306 176.300 0.142 0.000 1.077 211 R CA -0.460 55.726 56.100 0.144 0.000 1.034 211 R CB -0.065 30.283 30.300 0.080 0.000 0.993 211 R HN 0.389 nan 8.270 nan 0.000 0.459 212 Y N 1.538 121.876 120.300 0.064 0.000 2.385 212 Y HA 0.517 5.069 4.550 0.003 0.000 0.341 212 Y C -0.313 175.615 175.900 0.046 0.000 0.965 212 Y CA -0.961 57.177 58.100 0.063 0.000 1.180 212 Y CB 1.718 40.232 38.460 0.090 0.000 1.139 212 Y HN 0.718 nan 8.280 nan 0.000 0.502 213 E N 9.650 129.527 120.200 -0.538 0.000 2.255 213 E HA 0.376 4.728 4.350 0.003 0.000 0.245 213 E C -2.831 173.413 176.600 -0.595 0.000 0.909 213 E CA -3.148 52.919 56.400 -0.554 0.000 0.747 213 E CB 0.808 30.366 29.700 -0.237 0.000 1.215 213 E HN 0.438 nan 8.360 nan 0.000 0.424 214 P HA -0.030 nan 4.420 nan 0.000 0.261 214 P C -0.280 176.918 177.300 -0.169 0.000 1.173 214 P CA 0.281 63.170 63.100 -0.352 0.000 0.760 214 P CB 1.054 32.661 31.700 -0.155 0.000 0.783 215 S N 0.748 116.393 115.700 -0.091 0.000 2.733 215 S HA 0.466 4.938 4.470 0.003 0.000 0.247 215 S C 0.629 175.201 174.600 -0.047 0.000 1.043 215 S CA 0.280 58.438 58.200 -0.069 0.000 1.066 215 S CB 0.691 63.848 63.200 -0.072 0.000 1.045 215 S HN 0.958 nan 8.310 nan 0.000 0.586 216 G N 1.205 109.986 108.800 -0.032 0.000 2.278 216 G HA2 0.062 4.024 3.960 0.003 0.000 0.265 216 G HA3 0.062 4.024 3.960 0.003 0.000 0.265 216 G C -1.655 173.224 174.900 -0.035 0.000 1.329 216 G CA -1.146 43.936 45.100 -0.030 0.000 1.017 216 G HN 0.169 nan 8.290 nan 0.000 0.472 217 L N 1.476 122.668 121.223 -0.051 0.000 2.433 217 L HA 0.407 4.749 4.340 0.003 0.000 0.275 217 L C 1.769 178.584 176.870 -0.092 0.000 1.128 217 L CA -0.260 54.539 54.840 -0.069 0.000 0.875 217 L CB 0.823 42.836 42.059 -0.077 0.000 1.171 217 L HN 0.814 nan 8.230 nan 0.000 0.463 221 L N 1.606 122.685 121.223 -0.240 0.000 2.043 221 L HA -0.215 4.126 4.340 0.003 0.000 0.212 221 L C 2.288 179.033 176.870 -0.208 0.000 1.075 221 L CA 1.177 55.892 54.840 -0.208 0.000 0.752 221 L CB -0.457 41.523 42.059 -0.132 0.000 0.891 221 L HN 0.296 nan 8.230 nan 0.000 0.432 222 L N -0.497 120.619 121.223 -0.179 0.000 2.046 222 L HA -0.186 4.155 4.340 0.003 0.000 0.208 222 L C 2.613 179.372 176.870 -0.185 0.000 1.077 222 L CA 2.023 56.775 54.840 -0.146 0.000 0.747 222 L CB -1.224 40.767 42.059 -0.114 0.000 0.896 222 L HN 0.234 nan 8.230 nan 0.000 0.432 223 T N -1.106 113.290 114.554 -0.263 0.000 2.701 223 T HA -0.205 4.147 4.350 0.003 0.000 0.263 223 T C 1.827 176.261 174.700 -0.445 0.000 1.040 223 T CA 1.334 63.233 62.100 -0.336 0.000 1.147 223 T CB -0.111 68.497 68.868 -0.433 0.000 0.865 223 T HN 0.393 nan 8.240 nan 0.000 0.426 224 Q N 0.454 119.898 119.800 -0.593 0.000 2.077 224 Q HA -0.209 4.133 4.340 0.003 0.000 0.206 224 Q C 2.432 178.271 176.000 -0.269 0.000 0.989 224 Q CA 1.763 57.256 55.803 -0.515 0.000 0.853 224 Q CB -0.232 28.204 28.738 -0.503 0.000 0.907 224 Q HN 0.455 nan 8.270 nan 0.000 0.418 225 E N 0.594 120.671 120.200 -0.205 0.000 2.150 225 E HA -0.129 4.223 4.350 0.003 0.000 0.193 225 E C 1.637 178.195 176.600 -0.069 0.000 0.985 225 E CA 1.261 57.596 56.400 -0.109 0.000 0.814 225 E CB -0.113 29.537 29.700 -0.084 0.000 0.752 225 E HN 0.339 nan 8.360 nan 0.000 0.466 226 A N 0.369 123.130 122.820 -0.098 0.000 1.930 226 A HA 0.022 4.344 4.320 0.003 0.000 0.215 226 A C 2.183 179.733 177.584 -0.057 0.000 1.176 226 A CA 0.793 52.805 52.037 -0.041 0.000 0.632 226 A CB -0.552 18.418 19.000 -0.049 0.000 0.819 226 A HN 0.337 nan 8.150 nan 0.000 0.445 227 L N 0.359 121.490 121.223 -0.154 0.000 2.349 227 L HA -0.130 4.212 4.340 0.003 0.000 0.220 227 L C 2.440 179.258 176.870 -0.086 0.000 1.130 227 L CA 1.705 56.437 54.840 -0.181 0.000 0.791 227 L CB -0.406 41.455 42.059 -0.331 0.000 0.918 227 L HN 0.696 nan 8.230 nan 0.000 0.444 228 T N -5.394 109.125 114.554 -0.059 0.000 3.054 228 T HA 0.062 4.413 4.350 0.003 0.000 0.255 228 T C 0.873 175.564 174.700 -0.014 0.000 1.035 228 T CA 0.027 62.109 62.100 -0.030 0.000 0.941 228 T CB 0.249 69.100 68.868 -0.028 0.000 1.026 228 T HN 0.131 nan 8.240 nan 0.000 0.533 229 S N 1.301 117.012 115.700 0.019 0.000 2.600 229 S HA 0.317 4.789 4.470 0.003 0.000 0.265 229 S C 1.371 175.934 174.600 -0.062 0.000 1.325 229 S CA -0.587 57.656 58.200 0.073 0.000 1.002 229 S CB 0.832 64.194 63.200 0.269 0.000 0.921 229 S HN 0.489 nan 8.310 nan 0.000 0.554 230 K N 1.411 121.614 120.400 -0.328 0.000 2.329 230 K HA 0.134 4.456 4.320 0.003 0.000 0.198 230 K C 0.246 176.685 176.600 -0.269 0.000 1.085 230 K CA 0.131 56.210 56.287 -0.347 0.000 0.961 230 K CB -0.900 31.317 32.500 -0.473 0.000 0.971 230 K HN 0.571 nan 8.250 nan 0.000 0.502 231 F N 2.786 122.749 119.950 0.022 0.000 2.650 231 F HA 0.064 4.593 4.527 0.004 0.000 0.355 231 F C 0.811 176.627 175.800 0.027 0.000 1.163 231 F CA 0.126 58.141 58.000 0.024 0.000 1.374 231 F CB -0.136 38.875 39.000 0.019 0.000 1.065 231 F HN 0.105 nan 8.300 nan 0.000 0.616 232 N N 1.804 120.628 118.700 0.206 0.000 2.976 232 N HA 0.107 4.849 4.740 0.003 0.000 0.249 232 N C -0.354 175.219 175.510 0.105 0.000 1.258 232 N CA -0.352 52.777 53.050 0.133 0.000 0.864 232 N CB 0.823 39.374 38.487 0.106 0.000 1.551 232 N HN 0.474 nan 8.380 nan 0.000 0.607 233 L N 2.055 123.312 121.223 0.058 0.000 2.633 233 L HA 0.142 4.484 4.340 0.003 0.000 0.235 233 L C 0.972 177.888 176.870 0.077 0.000 1.163 233 L CA 0.639 55.467 54.840 -0.021 0.000 0.859 233 L CB -0.253 41.741 42.059 -0.108 0.000 0.973 233 L HN 0.529 nan 8.230 nan 0.000 0.451 234 L N 0.314 121.608 121.223 0.119 0.000 2.437 234 L HA 0.170 4.512 4.340 0.003 0.000 0.243 234 L C 0.659 177.667 176.870 0.230 0.000 1.346 234 L CA 0.176 55.124 54.840 0.181 0.000 1.233 234 L CB -1.286 40.851 42.059 0.130 0.000 1.436 234 L HN 0.284 nan 8.230 nan 0.000 0.416 235 T N -2.839 111.921 114.554 0.343 0.000 2.864 235 T HA 0.858 5.210 4.350 0.003 0.000 0.289 235 T C 0.646 175.533 174.700 0.311 0.000 1.082 235 T CA -0.291 61.986 62.100 0.295 0.000 1.009 235 T CB 1.825 70.853 68.868 0.266 0.000 1.234 235 T HN 0.479 nan 8.240 nan 0.000 0.526 236 G N 1.690 110.600 108.800 0.183 0.000 2.591 236 G HA2 -0.364 3.598 3.960 0.003 0.000 0.298 236 G HA3 -0.364 3.598 3.960 0.003 0.000 0.298 236 G C 1.286 176.175 174.900 -0.019 0.000 1.195 236 G CA 1.734 46.883 45.100 0.081 0.000 0.989 236 G HN 2.024 nan 8.290 nan 0.000 0.551 237 S N -0.112 115.488 115.700 -0.168 0.000 2.442 237 S HA 0.077 4.548 4.470 0.003 0.000 0.236 237 S C 1.921 176.254 174.600 -0.446 0.000 1.007 237 S CA 2.251 60.236 58.200 -0.357 0.000 0.965 237 S CB -0.264 62.604 63.200 -0.554 0.000 0.773 237 S HN 0.587 nan 8.310 nan 0.000 0.504 238 F N 1.798 121.693 119.950 -0.092 0.000 2.746 238 F HA 0.365 4.894 4.527 0.003 0.000 0.297 238 F C 2.630 178.446 175.800 0.027 0.000 1.113 238 F CA 0.143 58.132 58.000 -0.019 0.000 1.367 238 F CB -0.699 38.315 39.000 0.024 0.000 1.111 238 F HN 0.240 nan 8.300 nan 0.000 0.590 239 K N 1.580 122.087 120.400 0.179 0.000 2.077 239 K HA 0.211 4.533 4.320 0.003 0.000 0.213 239 K C 0.781 177.438 176.600 0.094 0.000 1.051 239 K CA 2.527 58.893 56.287 0.132 0.000 0.929 239 K CB -1.527 31.028 32.500 0.091 0.000 0.715 239 K HN 0.454 nan 8.250 nan 0.000 0.451 240 L N 0.000 121.259 121.223 0.060 0.000 2.949 240 L HA 0.000 4.342 4.340 0.003 0.000 0.249 240 L CA 0.000 nan 54.840 nan 0.000 0.813 240 L CB 0.000 nan 42.059 nan 0.000 0.961 240 L HN 0.000 nan 8.230 nan 0.000 0.502