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 1pv8_1_B DATA FIRST_RESID 3 DATA SEQUENCE PQSVLHSGYL HPLLRAWQTA TTTLNASNLI YPIFVTDVPD DIQPITSLPG DATA SEQUENCE VARYGVKRLE EMLRPLVEEG LRCVLIFGVP XXXXXXXXXX XXXXEESPAI DATA SEQUENCE EAIHLLRKTF PNLLVACDVC XXXXXXXXXX XXXXXXXAFR AEESRQRLAE DATA SEQUENCE VALAYAKAGC QVVAPSDXXD GRVEAIKEAL MAHGLGNRVS VMSYSAKFAS DATA SEQUENCE CFYGPFRDAA XXXXXXXXXX XXXLPPGARG LALRAVDRDV REGADMLMVK DATA SEQUENCE PGMPYLDIVR EVKDKHPDLP LAVYHVSGEF AMLWHGAQAG AFDLKAAVLE DATA SEQUENCE AMTAFRRAGA DIIITYYTPQ LLQWLK 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.289 177.300 -0.018 0.000 1.155 3 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 3 P CB 0.000 31.700 31.700 0.001 0.000 0.726 4 Q N 0.754 120.534 119.800 -0.033 0.000 2.456 4 Q HA 0.643 4.984 4.340 0.000 0.000 0.234 4 Q C 0.270 176.218 176.000 -0.087 0.000 1.061 4 Q CA -0.048 55.720 55.803 -0.059 0.000 0.896 4 Q CB 0.852 29.545 28.738 -0.075 0.000 1.233 4 Q HN 0.242 nan 8.270 nan 0.000 0.506 5 S N 1.210 116.871 115.700 -0.065 0.000 2.558 5 S HA 0.214 4.684 4.470 0.000 0.000 0.291 5 S C 0.282 174.816 174.600 -0.110 0.000 1.306 5 S CA -0.111 58.048 58.200 -0.068 0.000 1.056 5 S CB 0.359 63.535 63.200 -0.038 0.000 0.836 5 S HN 0.776 nan 8.310 nan 0.000 0.504 6 V N 7.200 127.038 119.914 -0.126 0.000 2.455 6 V HA 0.108 4.228 4.120 0.000 0.000 0.273 6 V C 0.805 176.864 176.094 -0.058 0.000 1.045 6 V CA -0.212 61.997 62.300 -0.151 0.000 0.976 6 V CB 1.079 32.808 31.823 -0.156 0.000 0.993 6 V HN 0.817 nan 8.190 nan 0.000 0.475 7 L N 4.305 125.521 121.223 -0.012 0.000 2.269 7 L HA 0.246 4.586 4.340 0.000 0.000 0.200 7 L C 0.595 177.595 176.870 0.218 0.000 1.069 7 L CA 1.171 56.073 54.840 0.104 0.000 0.804 7 L CB -0.885 41.247 42.059 0.122 0.000 0.987 7 L HN 0.634 nan 8.230 nan 0.000 0.468 8 H N -0.209 118.751 119.070 -0.182 0.000 2.690 8 H HA 0.236 4.792 4.556 0.000 0.000 0.280 8 H C 1.433 176.629 175.328 -0.221 0.000 1.138 8 H CA -0.359 55.486 56.048 -0.338 0.000 1.241 8 H CB 1.018 30.331 29.762 -0.748 0.000 1.394 8 H HN 0.074 nan 8.280 nan 0.000 0.489 9 S N 1.113 116.756 115.700 -0.094 0.000 2.420 9 S HA -0.147 4.323 4.470 0.000 0.000 0.237 9 S C 2.117 176.722 174.600 0.007 0.000 1.023 9 S CA 1.146 59.324 58.200 -0.037 0.000 0.991 9 S CB -0.180 62.989 63.200 -0.052 0.000 0.792 9 S HN 0.631 nan 8.310 nan 0.000 0.488 10 G N -0.906 107.885 108.800 -0.016 0.000 2.939 10 G HA2 0.259 4.219 3.960 0.000 0.000 0.210 10 G HA3 0.259 4.219 3.960 0.000 0.000 0.210 10 G C 0.324 175.399 174.900 0.292 0.000 1.160 10 G CA -0.414 44.742 45.100 0.092 0.000 0.770 10 G HN 0.574 nan 8.290 nan 0.000 0.543 11 Y N -1.001 119.334 120.300 0.058 0.000 2.392 11 Y HA 0.382 4.932 4.550 0.000 0.000 0.323 11 Y C 0.339 176.256 175.900 0.029 0.000 1.291 11 Y CA -1.502 56.624 58.100 0.045 0.000 1.345 11 Y CB 1.317 39.806 38.460 0.049 0.000 1.320 11 Y HN -0.122 nan 8.280 nan 0.000 0.518 12 L N 2.825 124.150 121.223 0.171 0.000 2.615 12 L HA -0.049 4.292 4.340 0.000 0.000 0.271 12 L C 0.524 177.452 176.870 0.097 0.000 1.183 12 L CA 0.211 55.112 54.840 0.101 0.000 0.933 12 L CB -0.455 41.626 42.059 0.037 0.000 1.199 12 L HN 0.512 nan 8.230 nan 0.000 0.487 13 H N 7.978 127.056 119.070 0.014 0.000 3.140 13 H HA -0.015 4.542 4.556 0.000 0.000 0.316 13 H C -1.753 173.530 175.328 -0.075 0.000 0.986 13 H CA -0.697 55.333 56.048 -0.030 0.000 1.397 13 H CB 0.987 30.714 29.762 -0.059 0.000 1.377 13 H HN 0.569 nan 8.280 nan 0.000 0.585 14 P HA -0.187 nan 4.420 nan 0.000 0.218 14 P C 1.970 179.228 177.300 -0.070 0.000 1.148 14 P CA 0.848 63.848 63.100 -0.166 0.000 0.822 14 P CB 0.409 31.964 31.700 -0.242 0.000 0.784 15 L N -0.968 120.322 121.223 0.112 0.000 2.109 15 L HA -0.070 4.270 4.340 0.000 0.000 0.207 15 L C 2.683 179.248 176.870 -0.508 0.000 1.086 15 L CA 1.061 55.730 54.840 -0.284 0.000 0.760 15 L CB -0.589 41.168 42.059 -0.503 0.000 0.910 15 L HN -0.081 nan 8.230 nan 0.000 0.437 16 L N -0.543 120.543 121.223 -0.229 0.000 2.131 16 L HA -0.240 4.100 4.340 0.000 0.000 0.210 16 L C 2.736 179.611 176.870 0.008 0.000 1.092 16 L CA 1.121 55.901 54.840 -0.099 0.000 0.759 16 L CB -0.424 41.652 42.059 0.029 0.000 0.903 16 L HN 0.256 nan 8.230 nan 0.000 0.435 17 R N -0.074 120.418 120.500 -0.012 0.000 2.066 17 R HA -0.140 4.200 4.340 0.000 0.000 0.232 17 R C 2.365 178.673 176.300 0.014 0.000 1.131 17 R CA 1.354 57.457 56.100 0.005 0.000 0.955 17 R CB -0.227 30.063 30.300 -0.016 0.000 0.851 17 R HN 0.330 nan 8.270 nan 0.000 0.432 18 A N 0.320 123.121 122.820 -0.031 0.000 1.902 18 A HA -0.162 4.158 4.320 0.000 0.000 0.217 18 A C 1.757 179.413 177.584 0.119 0.000 1.181 18 A CA 1.144 53.186 52.037 0.008 0.000 0.623 18 A CB -0.862 18.117 19.000 -0.035 0.000 0.818 18 A HN 0.497 nan 8.150 nan 0.000 0.443 19 W N 0.172 121.489 121.300 0.028 0.000 2.342 19 W HA -0.135 4.525 4.660 0.000 0.000 0.297 19 W C 2.289 178.815 176.519 0.012 0.000 1.213 19 W CA 1.241 58.597 57.345 0.018 0.000 1.251 19 W CB -1.074 28.395 29.460 0.014 0.000 1.136 19 W HN 0.531 nan 8.180 nan 0.000 0.526 20 Q N -1.082 118.864 119.800 0.242 0.000 2.435 20 Q HA -0.055 4.285 4.340 0.000 0.000 0.207 20 Q C 1.610 177.663 176.000 0.088 0.000 0.956 20 Q CA 1.610 57.499 55.803 0.143 0.000 0.917 20 Q CB -0.093 28.714 28.738 0.116 0.000 0.997 20 Q HN 0.247 nan 8.270 nan 0.000 0.497 21 T N -4.579 110.025 114.554 0.083 0.000 3.084 21 T HA 0.429 4.779 4.350 0.000 0.000 0.270 21 T C 1.566 176.301 174.700 0.058 0.000 1.008 21 T CA 0.251 62.382 62.100 0.051 0.000 0.900 21 T CB 0.526 69.413 68.868 0.031 0.000 1.084 21 T HN 0.128 nan 8.240 nan 0.000 0.538 22 A N 2.605 125.476 122.820 0.086 0.000 1.958 22 A HA -0.127 4.193 4.320 0.000 0.000 0.221 22 A C 2.576 180.196 177.584 0.059 0.000 1.178 22 A CA 2.406 54.493 52.037 0.084 0.000 0.642 22 A CB -1.522 17.547 19.000 0.116 0.000 0.816 22 A HN 0.753 nan 8.150 nan 0.000 0.453 23 T N -3.588 110.996 114.554 0.049 0.000 3.085 23 T HA -0.018 4.332 4.350 0.000 0.000 0.263 23 T C 1.381 176.103 174.700 0.037 0.000 1.127 23 T CA 1.856 63.980 62.100 0.040 0.000 1.103 23 T CB -0.472 68.416 68.868 0.033 0.000 0.921 23 T HN 0.660 nan 8.240 nan 0.000 0.510 24 T N -2.335 112.238 114.554 0.032 0.000 2.958 24 T HA 0.213 4.564 4.350 0.000 0.000 0.256 24 T C 0.880 175.594 174.700 0.022 0.000 0.983 24 T CA 0.164 62.278 62.100 0.023 0.000 0.924 24 T CB -0.149 68.723 68.868 0.007 0.000 1.136 24 T HN 0.321 nan 8.240 nan 0.000 0.506 25 T N 2.573 117.142 114.554 0.026 0.000 2.928 25 T HA 0.377 4.728 4.350 0.000 0.000 0.305 25 T C -0.166 174.553 174.700 0.031 0.000 1.035 25 T CA -0.370 61.744 62.100 0.024 0.000 1.145 25 T CB -0.140 68.743 68.868 0.026 0.000 0.963 25 T HN 0.341 nan 8.240 nan 0.000 0.545 26 L N 4.401 125.643 121.223 0.031 0.000 2.322 26 L HA 0.579 4.919 4.340 0.000 0.000 0.279 26 L C 0.053 176.945 176.870 0.036 0.000 1.036 26 L CA -0.686 54.178 54.840 0.041 0.000 0.807 26 L CB 1.677 43.767 42.059 0.051 0.000 1.226 26 L HN 0.846 nan 8.230 nan 0.000 0.433 27 N N 1.091 119.811 118.700 0.034 0.000 2.571 27 N HA 0.484 5.224 4.740 0.000 0.000 0.273 27 N C 0.374 175.897 175.510 0.021 0.000 1.340 27 N CA 0.085 53.150 53.050 0.025 0.000 0.789 27 N CB 1.926 40.425 38.487 0.020 0.000 1.514 27 N HN 0.573 nan 8.380 nan 0.000 0.499 28 A N 0.195 123.021 122.820 0.010 0.000 1.933 28 A HA -0.121 4.199 4.320 0.000 0.000 0.218 28 A C 1.892 179.473 177.584 -0.005 0.000 1.175 28 A CA 2.203 54.238 52.037 -0.003 0.000 0.628 28 A CB -1.261 17.729 19.000 -0.016 0.000 0.814 28 A HN 0.784 nan 8.150 nan 0.000 0.444 29 S N 0.114 115.813 115.700 -0.001 0.000 2.493 29 S HA -0.166 4.304 4.470 0.000 0.000 0.243 29 S C 1.186 175.784 174.600 -0.002 0.000 0.991 29 S CA 1.466 59.664 58.200 -0.003 0.000 0.957 29 S CB -0.863 62.338 63.200 0.001 0.000 0.756 29 S HN 0.709 nan 8.310 nan 0.000 0.521 30 N N 0.402 119.106 118.700 0.006 0.000 2.415 30 N HA 0.280 5.020 4.740 0.000 0.000 0.176 30 N C -0.312 175.199 175.510 0.001 0.000 1.042 30 N CA 0.206 53.261 53.050 0.009 0.000 0.902 30 N CB -0.036 38.468 38.487 0.028 0.000 0.986 30 N HN 0.382 nan 8.380 nan 0.000 0.447 31 L N 1.443 122.667 121.223 0.002 0.000 2.312 31 L HA 0.435 4.775 4.340 0.000 0.000 0.281 31 L C -0.421 176.438 176.870 -0.018 0.000 1.070 31 L CA -0.356 54.483 54.840 -0.001 0.000 0.805 31 L CB 1.549 43.616 42.059 0.014 0.000 1.174 31 L HN -0.022 nan 8.230 nan 0.000 0.434 32 I N 2.733 123.281 120.570 -0.037 0.000 2.433 32 I HA 0.235 4.405 4.170 0.000 0.000 0.292 32 I C -1.130 174.979 176.117 -0.014 0.000 1.001 32 I CA -0.721 60.545 61.300 -0.056 0.000 1.119 32 I CB 1.904 39.828 38.000 -0.126 0.000 1.289 32 I HN 0.454 nan 8.210 nan 0.000 0.438 33 Y N 9.232 129.437 120.300 -0.159 0.000 2.385 33 Y HA 0.482 5.032 4.550 0.000 0.000 0.341 33 Y C -2.556 173.229 175.900 -0.192 0.000 0.965 33 Y CA -3.378 54.621 58.100 -0.169 0.000 1.180 33 Y CB 1.062 39.447 38.460 -0.124 0.000 1.139 33 Y HN 0.315 nan 8.280 nan 0.000 0.502 34 P HA 0.276 nan 4.420 nan 0.000 0.276 34 P C -0.764 176.032 177.300 -0.839 0.000 1.230 34 P CA 0.120 62.907 63.100 -0.522 0.000 0.776 34 P CB 0.683 32.108 31.700 -0.458 0.000 0.888 35 I N -0.967 119.207 120.570 -0.661 0.000 2.647 35 I HA 0.573 4.743 4.170 0.000 0.000 0.295 35 I C -1.310 174.471 176.117 -0.560 0.000 1.078 35 I CA -1.245 59.696 61.300 -0.597 0.000 1.048 35 I CB 1.987 39.761 38.000 -0.376 0.000 1.239 35 I HN 0.017 nan 8.210 nan 0.000 0.421 36 F N 4.988 124.954 119.950 0.027 0.000 2.361 36 F HA 0.505 5.033 4.527 0.000 0.000 0.364 36 F C 0.022 175.870 175.800 0.080 0.000 1.117 36 F CA -0.839 57.202 58.000 0.067 0.000 1.071 36 F CB 1.714 40.705 39.000 -0.015 0.000 1.188 36 F HN 0.150 nan 8.300 nan 0.000 0.464 37 V N 3.056 123.083 119.914 0.188 0.000 2.383 37 V HA 0.367 4.487 4.120 0.000 0.000 0.275 37 V C 0.341 176.512 176.094 0.128 0.000 1.036 37 V CA -0.317 62.062 62.300 0.132 0.000 0.889 37 V CB 1.327 33.183 31.823 0.056 0.000 0.985 37 V HN 0.834 nan 8.190 nan 0.000 0.459 38 T N 1.916 116.535 114.554 0.109 0.000 2.893 38 T HA 0.277 4.627 4.350 0.000 0.000 0.279 38 T C 0.717 175.451 174.700 0.057 0.000 0.991 38 T CA -0.146 61.999 62.100 0.074 0.000 0.950 38 T CB 1.268 70.163 68.868 0.046 0.000 1.223 38 T HN 0.901 nan 8.240 nan 0.000 0.585 39 D N -0.188 120.237 120.400 0.041 0.000 2.349 39 D HA 0.084 4.725 4.640 0.000 0.000 0.214 39 D C 0.302 176.618 176.300 0.027 0.000 1.063 39 D CA 0.126 54.147 54.000 0.035 0.000 0.847 39 D CB -0.278 40.541 40.800 0.032 0.000 0.933 39 D HN 0.213 nan 8.370 nan 0.000 0.513 40 V N 1.247 121.174 119.914 0.022 0.000 2.270 40 V HA 0.222 4.342 4.120 0.000 0.000 0.263 40 V C -1.648 174.460 176.094 0.024 0.000 1.066 40 V CA -1.440 60.869 62.300 0.016 0.000 0.857 40 V CB 0.875 32.700 31.823 0.003 0.000 1.099 40 V HN -0.150 nan 8.190 nan 0.000 0.476 41 P HA -0.176 nan 4.420 nan 0.000 0.220 41 P C 0.329 177.654 177.300 0.041 0.000 1.144 41 P CA 1.497 64.619 63.100 0.038 0.000 0.808 41 P CB 0.136 31.854 31.700 0.031 0.000 0.763 42 D N -2.721 117.697 120.400 0.030 0.000 2.503 42 D HA 0.023 4.663 4.640 0.000 0.000 0.218 42 D C 0.145 176.457 176.300 0.021 0.000 1.183 42 D CA -0.121 53.897 54.000 0.031 0.000 0.827 42 D CB 0.046 40.859 40.800 0.022 0.000 1.034 42 D HN 0.297 nan 8.370 nan 0.000 0.510 43 D N 1.203 121.607 120.400 0.006 0.000 2.442 43 D HA 0.309 4.949 4.640 0.000 0.000 0.254 43 D C -0.013 176.234 176.300 -0.088 0.000 1.069 43 D CA -1.039 52.942 54.000 -0.033 0.000 1.017 43 D CB 1.757 42.531 40.800 -0.044 0.000 1.172 43 D HN 0.086 nan 8.370 nan 0.000 0.561 44 I N -1.767 118.697 120.570 -0.176 0.000 2.576 44 I HA 0.194 4.364 4.170 0.000 0.000 0.279 44 I C -1.534 174.390 176.117 -0.322 0.000 1.114 44 I CA -0.603 60.448 61.300 -0.416 0.000 1.076 44 I CB 1.382 39.066 38.000 -0.528 0.000 1.212 44 I HN 0.165 nan 8.210 nan 0.000 0.472 45 Q N 8.444 128.072 119.800 -0.286 0.000 2.377 45 Q HA 0.362 4.702 4.340 0.000 0.000 0.249 45 Q C -2.360 173.506 176.000 -0.224 0.000 1.005 45 Q CA -1.755 53.924 55.803 -0.205 0.000 0.912 45 Q CB 1.409 30.055 28.738 -0.153 0.000 1.223 45 Q HN 0.481 nan 8.270 nan 0.000 0.459 46 P HA -0.069 nan 4.420 nan 0.000 0.258 46 P C -0.313 176.871 177.300 -0.194 0.000 1.172 46 P CA 0.640 63.632 63.100 -0.179 0.000 0.762 46 P CB 0.437 32.058 31.700 -0.131 0.000 0.764 47 I N 3.957 124.385 120.570 -0.235 0.000 2.311 47 I HA -0.020 4.150 4.170 0.000 0.000 0.297 47 I C 1.898 177.859 176.117 -0.261 0.000 1.131 47 I CA -0.142 60.986 61.300 -0.287 0.000 1.289 47 I CB 0.013 37.766 38.000 -0.411 0.000 1.446 47 I HN 0.362 nan 8.210 nan 0.000 0.524 48 T N 0.754 115.191 114.554 -0.195 0.000 2.760 48 T HA -0.255 4.095 4.350 0.000 0.000 0.269 48 T C 1.938 176.554 174.700 -0.140 0.000 1.047 48 T CA 1.790 63.803 62.100 -0.145 0.000 1.139 48 T CB -0.340 68.467 68.868 -0.101 0.000 0.855 48 T HN 0.703 nan 8.240 nan 0.000 0.471 49 S N 1.639 117.235 115.700 -0.173 0.000 2.428 49 S HA 0.105 4.575 4.470 0.000 0.000 0.230 49 S C 0.993 175.486 174.600 -0.178 0.000 1.014 49 S CA 0.087 58.210 58.200 -0.128 0.000 0.957 49 S CB -0.643 62.467 63.200 -0.149 0.000 0.784 49 S HN 0.584 nan 8.310 nan 0.000 0.499 50 L N 2.985 123.988 121.223 -0.366 0.000 2.504 50 L HA 0.445 4.785 4.340 0.000 0.000 0.249 50 L C -2.702 173.848 176.870 -0.533 0.000 1.120 50 L CA -2.303 52.184 54.840 -0.587 0.000 0.997 50 L CB 0.485 41.989 42.059 -0.925 0.000 1.349 50 L HN -0.000 nan 8.230 nan 0.000 0.439 51 P HA -0.108 nan 4.420 nan 0.000 0.257 51 P C 1.061 178.038 177.300 -0.538 0.000 1.153 51 P CA 1.356 64.072 63.100 -0.640 0.000 0.762 51 P CB 0.690 31.627 31.700 -1.272 0.000 0.743 52 G N 1.313 109.946 108.800 -0.279 0.000 2.176 52 G HA2 -0.178 3.782 3.960 0.000 0.000 0.253 52 G HA3 -0.178 3.782 3.960 0.000 0.000 0.253 52 G C -0.106 174.745 174.900 -0.081 0.000 0.979 52 G CA -0.035 44.998 45.100 -0.111 0.000 0.641 52 G HN 0.569 nan 8.290 nan 0.000 0.530 53 V N 0.012 119.817 119.914 -0.182 0.000 2.864 53 V HA 0.987 5.107 4.120 0.000 0.000 0.314 53 V C 0.347 176.376 176.094 -0.110 0.000 1.073 53 V CA -0.096 62.137 62.300 -0.112 0.000 0.956 53 V CB 1.814 33.467 31.823 -0.284 0.000 1.023 53 V HN 1.635 nan 8.190 nan 0.000 0.435 54 A N 2.250 125.085 122.820 0.026 0.000 2.612 54 A HA 0.930 5.250 4.320 0.000 0.000 0.293 54 A C -0.260 177.322 177.584 -0.004 0.000 1.075 54 A CA -0.248 51.719 52.037 -0.117 0.000 0.680 54 A CB 1.411 20.227 19.000 -0.306 0.000 1.279 54 A HN 1.311 nan 8.150 nan 0.000 0.411 55 R N -0.060 120.378 120.500 -0.105 0.000 2.641 55 R HA 0.647 4.987 4.340 0.000 0.000 0.269 55 R C -1.063 175.196 176.300 -0.068 0.000 1.074 55 R CA 0.408 56.544 56.100 0.059 0.000 1.133 55 R CB -0.072 30.217 30.300 -0.017 0.000 1.029 55 R HN 0.861 nan 8.270 nan 0.000 0.488 56 Y N -0.729 119.604 120.300 0.055 0.000 2.512 56 Y HA 0.578 5.128 4.550 0.000 0.000 0.348 56 Y C 1.035 176.955 175.900 0.034 0.000 0.990 56 Y CA -0.519 57.603 58.100 0.037 0.000 1.033 56 Y CB 2.599 41.082 38.460 0.038 0.000 1.259 56 Y HN 0.970 nan 8.280 nan 0.000 0.461 57 G N 0.464 109.367 108.800 0.172 0.000 2.537 57 G HA2 0.372 4.332 3.960 0.000 0.000 0.273 57 G HA3 0.372 4.332 3.960 0.000 0.000 0.273 57 G C 0.599 175.571 174.900 0.121 0.000 1.189 57 G CA -0.584 44.583 45.100 0.110 0.000 0.881 57 G HN 0.578 nan 8.290 nan 0.000 0.535 58 V N 0.929 120.891 119.914 0.081 0.000 2.490 58 V HA -0.110 4.010 4.120 0.000 0.000 0.250 58 V C 2.342 178.473 176.094 0.062 0.000 1.061 58 V CA 1.453 63.793 62.300 0.065 0.000 1.064 58 V CB -0.325 31.526 31.823 0.047 0.000 0.670 58 V HN 0.490 nan 8.190 nan 0.000 0.461 59 K N 0.114 120.550 120.400 0.060 0.000 2.487 59 K HA 0.091 4.411 4.320 0.000 0.000 0.192 59 K C 1.667 178.309 176.600 0.071 0.000 1.027 59 K CA 0.324 56.642 56.287 0.051 0.000 1.054 59 K CB -0.041 32.482 32.500 0.039 0.000 0.824 59 K HN 0.339 nan 8.250 nan 0.000 0.510 60 R N -0.203 120.362 120.500 0.108 0.000 2.335 60 R HA 0.262 4.602 4.340 0.000 0.000 0.210 60 R C 2.019 178.396 176.300 0.129 0.000 0.892 60 R CA -0.024 56.173 56.100 0.161 0.000 1.048 60 R CB -0.387 30.071 30.300 0.263 0.000 1.067 60 R HN 0.120 nan 8.270 nan 0.000 0.524 61 L N 0.834 122.103 121.223 0.076 0.000 2.042 61 L HA -0.173 4.167 4.340 0.000 0.000 0.210 61 L C 2.466 179.354 176.870 0.029 0.000 1.076 61 L CA 1.692 56.529 54.840 -0.004 0.000 0.749 61 L CB -0.344 41.730 42.059 0.026 0.000 0.893 61 L HN 0.264 nan 8.230 nan 0.000 0.432 62 E N 0.440 120.694 120.200 0.090 0.000 2.031 62 E HA -0.292 4.058 4.350 0.000 0.000 0.193 62 E C 2.096 178.789 176.600 0.155 0.000 0.994 62 E CA 1.565 58.067 56.400 0.170 0.000 0.800 62 E CB 0.014 29.751 29.700 0.062 0.000 0.752 62 E HN 0.414 nan 8.360 nan 0.000 0.447 63 E N -0.112 120.140 120.200 0.087 0.000 2.085 63 E HA -0.220 4.130 4.350 0.000 0.000 0.194 63 E C 2.108 178.730 176.600 0.037 0.000 0.994 63 E CA 1.262 57.706 56.400 0.073 0.000 0.801 63 E CB -0.085 29.659 29.700 0.074 0.000 0.743 63 E HN 0.299 nan 8.360 nan 0.000 0.453 64 M N 0.471 120.054 119.600 -0.028 0.000 2.117 64 M HA -0.161 4.319 4.480 0.000 0.000 0.262 64 M C 1.925 178.152 176.300 -0.121 0.000 1.065 64 M CA 1.519 56.729 55.300 -0.151 0.000 1.114 64 M CB -0.297 31.947 32.600 -0.594 0.000 1.361 64 M HN 0.205 nan 8.290 nan 0.000 0.408 65 L N -0.710 120.459 121.223 -0.089 0.000 2.131 65 L HA -0.134 4.206 4.340 0.000 0.000 0.206 65 L C 2.587 179.307 176.870 -0.251 0.000 1.087 65 L CA 0.726 55.473 54.840 -0.154 0.000 0.767 65 L CB -0.640 41.336 42.059 -0.139 0.000 0.917 65 L HN 0.280 nan 8.230 nan 0.000 0.441 66 R N 0.995 121.473 120.500 -0.038 0.000 2.096 66 R HA -0.163 4.177 4.340 0.000 0.000 0.240 66 R C -0.567 175.682 176.300 -0.085 0.000 1.139 66 R CA 1.891 57.981 56.100 -0.017 0.000 0.952 66 R CB -1.406 29.011 30.300 0.195 0.000 0.854 66 R HN 0.211 nan 8.270 nan 0.000 0.436 67 P HA -0.168 nan 4.420 nan 0.000 0.216 67 P C 1.239 178.477 177.300 -0.103 0.000 1.153 67 P CA 1.439 64.503 63.100 -0.059 0.000 0.848 67 P CB -0.125 31.552 31.700 -0.038 0.000 0.787 68 L N -0.742 120.395 121.223 -0.143 0.000 2.017 68 L HA -0.134 4.207 4.340 0.000 0.000 0.208 68 L C 2.764 179.524 176.870 -0.183 0.000 1.073 68 L CA 1.360 56.097 54.840 -0.172 0.000 0.745 68 L CB -1.373 40.572 42.059 -0.189 0.000 0.894 68 L HN -0.163 nan 8.230 nan 0.000 0.432 69 V N -0.267 119.492 119.914 -0.258 0.000 2.392 69 V HA -0.240 3.880 4.120 0.000 0.000 0.249 69 V C 2.574 178.583 176.094 -0.141 0.000 1.059 69 V CA 1.578 63.718 62.300 -0.266 0.000 1.051 69 V CB -0.470 31.047 31.823 -0.511 0.000 0.658 69 V HN 0.428 nan 8.190 nan 0.000 0.455 70 E N 0.096 120.234 120.200 -0.103 0.000 2.153 70 E HA -0.216 4.134 4.350 0.000 0.000 0.194 70 E C 1.990 178.559 176.600 -0.052 0.000 0.988 70 E CA 1.062 57.433 56.400 -0.049 0.000 0.811 70 E CB -0.206 29.477 29.700 -0.029 0.000 0.746 70 E HN 0.693 nan 8.360 nan 0.000 0.466 71 E N -0.896 119.260 120.200 -0.073 0.000 2.476 71 E HA 0.147 4.497 4.350 0.000 0.000 0.191 71 E C 0.728 177.287 176.600 -0.068 0.000 1.064 71 E CA 0.369 56.728 56.400 -0.068 0.000 0.866 71 E CB 0.404 30.053 29.700 -0.083 0.000 0.952 71 E HN 0.338 nan 8.360 nan 0.000 0.492 72 G N 1.119 109.876 108.800 -0.072 0.000 2.168 72 G HA2 -0.238 3.722 3.960 0.000 0.000 0.197 72 G HA3 -0.238 3.722 3.960 0.000 0.000 0.197 72 G C 0.030 174.885 174.900 -0.073 0.000 0.997 72 G CA -0.213 44.850 45.100 -0.061 0.000 0.658 72 G HN 0.210 nan 8.290 nan 0.000 0.513 73 L N 0.943 122.103 121.223 -0.105 0.000 2.540 73 L HA 0.503 4.843 4.340 0.000 0.000 0.276 73 L C 1.493 178.312 176.870 -0.085 0.000 1.212 73 L CA 0.534 55.311 54.840 -0.105 0.000 0.893 73 L CB 0.481 42.456 42.059 -0.140 0.000 1.138 73 L HN 0.151 nan 8.230 nan 0.000 0.491 74 R N 3.203 123.668 120.500 -0.058 0.000 2.287 74 R HA 0.275 4.615 4.340 0.000 0.000 0.197 74 R C -0.372 175.904 176.300 -0.041 0.000 0.900 74 R CA 0.368 56.441 56.100 -0.044 0.000 1.052 74 R CB -0.298 29.984 30.300 -0.031 0.000 1.117 74 R HN 0.650 nan 8.270 nan 0.000 0.568 75 C N 1.034 120.311 119.300 -0.040 0.000 2.880 75 C HA 0.715 5.175 4.460 0.000 0.000 0.320 75 C C -0.774 174.191 174.990 -0.041 0.000 1.176 75 C CA -0.626 58.366 59.018 -0.044 0.000 1.390 75 C CB 1.242 28.952 27.740 -0.050 0.000 1.846 75 C HN 0.172 nan 8.230 nan 0.000 0.478 76 V N 3.858 123.731 119.914 -0.068 0.000 2.960 76 V HA 0.701 4.821 4.120 0.000 0.000 0.315 76 V C -1.004 175.003 176.094 -0.146 0.000 1.087 76 V CA -0.819 61.420 62.300 -0.102 0.000 0.982 76 V CB 1.869 33.622 31.823 -0.117 0.000 1.039 76 V HN 0.960 nan 8.190 nan 0.000 0.437 77 L N 3.520 124.630 121.223 -0.190 0.000 2.345 77 L HA 0.591 4.931 4.340 0.000 0.000 0.274 77 L C -0.885 175.834 176.870 -0.253 0.000 0.999 77 L CA -0.514 54.200 54.840 -0.211 0.000 0.849 77 L CB 1.253 43.218 42.059 -0.158 0.000 1.220 77 L HN 0.724 nan 8.230 nan 0.000 0.422 78 I N 4.577 124.961 120.570 -0.311 0.000 2.441 78 I HA 0.191 4.361 4.170 0.000 0.000 0.287 78 I C -0.758 175.105 176.117 -0.423 0.000 1.049 78 I CA 0.070 61.191 61.300 -0.299 0.000 1.381 78 I CB 0.811 38.642 38.000 -0.282 0.000 1.409 78 I HN 0.423 nan 8.210 nan 0.000 0.523 79 F N 3.569 123.399 119.950 -0.200 0.000 2.449 79 F HA 0.453 4.980 4.527 0.000 0.000 0.342 79 F C 0.814 176.625 175.800 0.018 0.000 1.127 79 F CA -0.658 57.311 58.000 -0.052 0.000 0.975 79 F CB 1.870 40.865 39.000 -0.008 0.000 1.146 79 F HN 0.408 nan 8.300 nan 0.000 0.444 80 G N 3.129 112.028 108.800 0.165 0.000 2.365 80 G HA2 0.426 4.386 3.960 0.000 0.000 0.293 80 G HA3 0.426 4.386 3.960 0.000 0.000 0.293 80 G C -0.759 174.251 174.900 0.183 0.000 1.128 80 G CA -0.355 44.825 45.100 0.133 0.000 0.971 80 G HN 0.458 nan 8.290 nan 0.000 0.422 81 V N 6.861 126.878 119.914 0.172 0.000 2.372 81 V HA 0.241 4.361 4.120 0.000 0.000 0.261 81 V C -1.237 174.908 176.094 0.085 0.000 1.055 81 V CA -0.860 61.522 62.300 0.136 0.000 0.930 81 V CB 0.958 32.850 31.823 0.115 0.000 1.031 81 V HN 0.711 nan 8.190 nan 0.000 0.479 98 E N -0.001 120.240 120.200 0.067 0.000 2.572 98 E HA 0.098 4.448 4.350 0.000 0.000 0.220 98 E C 0.357 176.990 176.600 0.055 0.000 0.945 98 E CA -0.023 56.409 56.400 0.054 0.000 1.070 98 E CB 0.976 30.700 29.700 0.040 0.000 1.090 98 E HN 0.102 nan 8.360 nan 0.000 0.506 99 S N 1.294 117.033 115.700 0.065 0.000 2.572 99 S HA 0.070 4.540 4.470 0.000 0.000 0.279 99 S C -1.759 172.875 174.600 0.056 0.000 1.341 99 S CA -1.328 56.914 58.200 0.070 0.000 1.043 99 S CB 0.928 64.193 63.200 0.107 0.000 0.887 99 S HN -0.158 nan 8.310 nan 0.000 0.516 100 P HA -0.107 nan 4.420 nan 0.000 0.212 100 P C 1.555 178.846 177.300 -0.015 0.000 1.178 100 P CA 2.084 65.201 63.100 0.029 0.000 0.915 100 P CB -0.265 31.460 31.700 0.042 0.000 0.788 101 A N -0.744 122.042 122.820 -0.057 0.000 1.909 101 A HA -0.286 4.034 4.320 0.000 0.000 0.221 101 A C 2.176 179.621 177.584 -0.233 0.000 1.223 101 A CA 2.633 54.534 52.037 -0.226 0.000 0.658 101 A CB -1.943 16.773 19.000 -0.474 0.000 0.831 101 A HN 0.121 nan 8.150 nan 0.000 0.462 102 I N -0.354 120.145 120.570 -0.117 0.000 2.208 102 I HA -0.237 3.934 4.170 0.000 0.000 0.245 102 I C 2.411 178.469 176.117 -0.098 0.000 1.097 102 I CA 1.902 63.132 61.300 -0.118 0.000 1.363 102 I CB -0.537 37.470 38.000 0.012 0.000 1.051 102 I HN 0.448 nan 8.210 nan 0.000 0.413 103 E N 0.304 120.502 120.200 -0.003 0.000 2.017 103 E HA -0.242 4.108 4.350 0.000 0.000 0.193 103 E C 2.391 179.000 176.600 0.016 0.000 0.997 103 E CA 1.408 57.838 56.400 0.049 0.000 0.804 103 E CB -0.324 29.404 29.700 0.047 0.000 0.757 103 E HN 0.512 nan 8.360 nan 0.000 0.448 104 A N 0.998 123.802 122.820 -0.027 0.000 1.892 104 A HA -0.229 4.092 4.320 0.000 0.000 0.218 104 A C 2.182 179.731 177.584 -0.059 0.000 1.188 104 A CA 1.481 53.497 52.037 -0.037 0.000 0.631 104 A CB -0.788 18.175 19.000 -0.062 0.000 0.822 104 A HN 0.198 nan 8.150 nan 0.000 0.447 105 I N -1.352 119.138 120.570 -0.133 0.000 2.127 105 I HA -0.321 3.849 4.170 0.000 0.000 0.241 105 I C 2.418 178.488 176.117 -0.079 0.000 1.075 105 I CA 1.945 63.152 61.300 -0.156 0.000 1.334 105 I CB -0.653 37.189 38.000 -0.264 0.000 1.040 105 I HN 0.458 nan 8.210 nan 0.000 0.405 106 H N -0.200 118.852 119.070 -0.030 0.000 2.387 106 H HA -0.206 4.350 4.556 0.000 0.000 0.299 106 H C 2.064 177.374 175.328 -0.030 0.000 1.099 106 H CA 1.395 57.429 56.048 -0.022 0.000 1.315 106 H CB 0.101 29.854 29.762 -0.015 0.000 1.380 106 H HN 0.216 nan 8.280 nan 0.000 0.513 107 L N 0.453 121.731 121.223 0.092 0.000 1.973 107 L HA -0.146 4.195 4.340 0.000 0.000 0.208 107 L C 1.992 178.856 176.870 -0.010 0.000 1.073 107 L CA 1.336 56.187 54.840 0.020 0.000 0.746 107 L CB -0.550 41.517 42.059 0.013 0.000 0.891 107 L HN 0.228 nan 8.230 nan 0.000 0.433 108 L N -0.490 120.751 121.223 0.029 0.000 2.021 108 L HA -0.282 4.058 4.340 0.000 0.000 0.215 108 L C 2.760 179.668 176.870 0.062 0.000 1.074 108 L CA 1.293 56.187 54.840 0.089 0.000 0.760 108 L CB -0.879 41.237 42.059 0.095 0.000 0.889 108 L HN 0.326 nan 8.230 nan 0.000 0.433 109 R N 0.255 120.778 120.500 0.039 0.000 2.193 109 R HA -0.111 4.229 4.340 0.000 0.000 0.229 109 R C 2.018 178.325 176.300 0.011 0.000 1.110 109 R CA 1.105 57.226 56.100 0.036 0.000 0.988 109 R CB -0.247 30.079 30.300 0.043 0.000 0.871 109 R HN 0.483 nan 8.270 nan 0.000 0.458 110 K N -0.940 119.445 120.400 -0.024 0.000 2.313 110 K HA 0.014 4.334 4.320 0.000 0.000 0.197 110 K C 1.901 178.413 176.600 -0.145 0.000 1.061 110 K CA 1.000 57.251 56.287 -0.060 0.000 0.980 110 K CB 0.404 32.872 32.500 -0.053 0.000 0.888 110 K HN 0.193 nan 8.250 nan 0.000 0.502 111 T N -1.146 113.246 114.554 -0.271 0.000 2.896 111 T HA -0.011 4.339 4.350 0.000 0.000 0.263 111 T C 0.594 174.851 174.700 -0.739 0.000 1.050 111 T CA 0.619 62.369 62.100 -0.583 0.000 1.140 111 T CB -0.073 68.256 68.868 -0.898 0.000 0.877 111 T HN -0.071 nan 8.240 nan 0.000 0.457 112 F N 1.667 121.612 119.950 -0.009 0.000 2.531 112 F HA 0.477 5.004 4.527 0.000 0.000 0.333 112 F C -2.134 173.660 175.800 -0.011 0.000 1.292 112 F CA -3.170 54.823 58.000 -0.012 0.000 1.184 112 F CB 1.283 40.273 39.000 -0.017 0.000 1.426 112 F HN -0.008 nan 8.300 nan 0.000 0.559 113 P HA -0.230 nan 4.420 nan 0.000 0.218 113 P C 0.657 177.997 177.300 0.066 0.000 1.152 113 P CA 1.799 64.936 63.100 0.061 0.000 0.857 113 P CB 0.135 31.855 31.700 0.034 0.000 0.787 114 N N -1.635 117.114 118.700 0.081 0.000 2.412 114 N HA 0.047 4.787 4.740 0.000 0.000 0.184 114 N C 0.229 175.763 175.510 0.040 0.000 1.101 114 N CA -0.499 52.583 53.050 0.052 0.000 0.881 114 N CB -0.118 38.395 38.487 0.044 0.000 0.969 114 N HN 0.070 nan 8.380 nan 0.000 0.459 115 L N 1.884 123.144 121.223 0.062 0.000 2.367 115 L HA 0.228 4.568 4.340 0.000 0.000 0.275 115 L C -0.400 176.476 176.870 0.010 0.000 1.129 115 L CA -0.376 54.479 54.840 0.024 0.000 0.839 115 L CB 0.498 42.578 42.059 0.035 0.000 1.133 115 L HN -0.019 nan 8.230 nan 0.000 0.453 116 L N 6.211 127.426 121.223 -0.013 0.000 2.360 116 L HA 0.360 4.700 4.340 0.000 0.000 0.276 116 L C -0.638 176.210 176.870 -0.037 0.000 1.121 116 L CA 0.308 55.135 54.840 -0.022 0.000 0.845 116 L CB 0.978 43.019 42.059 -0.030 0.000 1.143 116 L HN 0.428 nan 8.230 nan 0.000 0.452 117 V N 6.676 126.566 119.914 -0.041 0.000 2.311 117 V HA 0.651 4.771 4.120 0.000 0.000 0.275 117 V C 0.564 176.604 176.094 -0.090 0.000 1.022 117 V CA -0.250 62.010 62.300 -0.067 0.000 0.830 117 V CB 0.546 32.333 31.823 -0.061 0.000 1.012 117 V HN 1.003 nan 8.190 nan 0.000 0.452 118 A N 4.073 126.824 122.820 -0.114 0.000 2.279 118 A HA 0.745 5.065 4.320 0.000 0.000 0.303 118 A C -0.330 177.145 177.584 -0.181 0.000 1.108 118 A CA -0.391 51.568 52.037 -0.130 0.000 0.830 118 A CB 1.254 20.171 19.000 -0.138 0.000 1.106 118 A HN 0.864 nan 8.150 nan 0.000 0.493 119 C N 1.737 120.930 119.300 -0.179 0.000 2.705 119 C HA 0.358 4.819 4.460 0.000 0.000 0.369 119 C C -0.719 174.160 174.990 -0.185 0.000 1.069 119 C CA -0.909 57.958 59.018 -0.252 0.000 1.260 119 C CB 0.285 27.840 27.740 -0.309 0.000 1.764 119 C HN 0.966 nan 8.230 nan 0.000 0.469 120 D N 3.583 123.779 120.400 -0.340 0.000 2.450 120 D HA 0.188 4.828 4.640 0.000 0.000 0.247 120 D C -0.376 175.916 176.300 -0.012 0.000 1.162 120 D CA 0.649 54.498 54.000 -0.250 0.000 0.879 120 D CB 1.175 41.519 40.800 -0.760 0.000 1.163 120 D HN 0.407 nan 8.370 nan 0.000 0.472 121 V N 4.891 124.858 119.914 0.088 0.000 2.370 121 V HA 0.336 4.456 4.120 0.000 0.000 0.283 121 V C 0.510 176.640 176.094 0.060 0.000 1.023 121 V CA -0.687 61.695 62.300 0.138 0.000 0.857 121 V CB 1.103 32.960 31.823 0.057 0.000 0.985 121 V HN 0.770 nan 8.190 nan 0.000 0.443 141 F N 2.376 122.323 119.950 -0.005 0.000 2.250 141 F HA -0.029 4.499 4.527 0.000 0.000 0.301 141 F C 2.500 178.295 175.800 -0.007 0.000 1.077 141 F CA 2.485 60.482 58.000 -0.006 0.000 1.348 141 F CB -0.299 38.698 39.000 -0.005 0.000 1.040 141 F HN 0.413 nan 8.300 nan 0.000 0.509 142 R N 0.832 121.430 120.500 0.164 0.000 2.075 142 R HA -0.027 4.314 4.340 0.000 0.000 0.230 142 R C 2.516 178.794 176.300 -0.036 0.000 1.140 142 R CA 1.793 57.944 56.100 0.086 0.000 0.928 142 R CB -1.922 28.424 30.300 0.076 0.000 0.834 142 R HN 0.450 nan 8.270 nan 0.000 0.429 143 A N 0.855 123.655 122.820 -0.033 0.000 1.954 143 A HA -0.337 3.983 4.320 0.000 0.000 0.222 143 A C 2.260 179.782 177.584 -0.104 0.000 1.199 143 A CA 2.676 54.679 52.037 -0.057 0.000 0.657 143 A CB -0.528 18.449 19.000 -0.038 0.000 0.823 143 A HN 0.724 nan 8.150 nan 0.000 0.463 144 E N -0.913 119.179 120.200 -0.179 0.000 2.075 144 E HA 0.063 4.413 4.350 0.000 0.000 0.190 144 E C 2.161 178.609 176.600 -0.254 0.000 0.969 144 E CA 1.926 58.195 56.400 -0.217 0.000 0.815 144 E CB -0.568 28.969 29.700 -0.273 0.000 0.776 144 E HN 0.556 nan 8.360 nan 0.000 0.457 145 E N 0.577 120.546 120.200 -0.386 0.000 2.086 145 E HA -0.282 4.068 4.350 0.000 0.000 0.200 145 E C 2.097 178.615 176.600 -0.137 0.000 1.012 145 E CA 2.473 58.693 56.400 -0.301 0.000 0.812 145 E CB -1.493 28.051 29.700 -0.259 0.000 0.743 145 E HN 0.502 nan 8.360 nan 0.000 0.453 146 S N 0.279 115.920 115.700 -0.099 0.000 2.355 146 S HA -0.175 4.295 4.470 0.000 0.000 0.222 146 S C 2.277 176.834 174.600 -0.071 0.000 1.031 146 S CA 1.114 59.276 58.200 -0.063 0.000 0.993 146 S CB -0.263 62.911 63.200 -0.043 0.000 0.859 146 S HN 0.588 nan 8.310 nan 0.000 0.453 147 R N 0.994 121.447 120.500 -0.079 0.000 2.103 147 R HA -0.118 4.222 4.340 0.000 0.000 0.234 147 R C 2.831 179.086 176.300 -0.075 0.000 1.132 147 R CA 1.909 57.966 56.100 -0.071 0.000 0.925 147 R CB -0.595 29.663 30.300 -0.070 0.000 0.842 147 R HN 0.335 nan 8.270 nan 0.000 0.430 148 Q N 0.479 120.226 119.800 -0.089 0.000 2.062 148 Q HA -0.172 4.168 4.340 0.000 0.000 0.209 148 Q C 2.029 177.982 176.000 -0.079 0.000 0.996 148 Q CA 1.847 57.601 55.803 -0.081 0.000 0.859 148 Q CB -0.152 28.531 28.738 -0.092 0.000 0.920 148 Q HN 0.245 nan 8.270 nan 0.000 0.415 149 R N -0.473 119.981 120.500 -0.077 0.000 2.127 149 R HA -0.129 4.211 4.340 0.000 0.000 0.238 149 R C 2.260 178.506 176.300 -0.090 0.000 1.134 149 R CA 1.146 57.202 56.100 -0.074 0.000 0.975 149 R CB -0.424 29.842 30.300 -0.055 0.000 0.865 149 R HN 0.304 nan 8.270 nan 0.000 0.447 150 L N -0.044 121.129 121.223 -0.084 0.000 2.209 150 L HA 0.002 4.342 4.340 0.000 0.000 0.207 150 L C 2.304 179.110 176.870 -0.106 0.000 1.094 150 L CA 0.636 55.422 54.840 -0.091 0.000 0.790 150 L CB -0.145 41.874 42.059 -0.066 0.000 0.932 150 L HN 0.157 nan 8.230 nan 0.000 0.447 151 A N -0.583 122.181 122.820 -0.094 0.000 1.930 151 A HA -0.126 4.194 4.320 0.000 0.000 0.215 151 A C 2.052 179.558 177.584 -0.130 0.000 1.176 151 A CA 0.969 52.949 52.037 -0.094 0.000 0.632 151 A CB -0.257 18.703 19.000 -0.066 0.000 0.819 151 A HN 0.387 nan 8.150 nan 0.000 0.445 152 E N 0.229 120.350 120.200 -0.131 0.000 2.077 152 E HA -0.138 4.212 4.350 0.000 0.000 0.193 152 E C 2.176 178.650 176.600 -0.209 0.000 0.989 152 E CA 1.480 57.788 56.400 -0.153 0.000 0.800 152 E CB -0.620 29.009 29.700 -0.118 0.000 0.746 152 E HN 0.421 nan 8.360 nan 0.000 0.452 153 V N 1.800 121.563 119.914 -0.252 0.000 2.307 153 V HA -0.227 3.893 4.120 0.000 0.000 0.245 153 V C 2.531 178.303 176.094 -0.536 0.000 1.045 153 V CA 1.789 63.822 62.300 -0.445 0.000 1.024 153 V CB -0.958 30.589 31.823 -0.459 0.000 0.651 153 V HN 0.245 nan 8.190 nan 0.000 0.449 154 A N -0.144 122.485 122.820 -0.318 0.000 1.908 154 A HA -0.168 4.152 4.320 0.000 0.000 0.218 154 A C 2.281 179.777 177.584 -0.145 0.000 1.181 154 A CA 1.766 53.690 52.037 -0.189 0.000 0.627 154 A CB -0.577 18.365 19.000 -0.097 0.000 0.818 154 A HN 0.412 nan 8.150 nan 0.000 0.445 155 L N -0.470 120.648 121.223 -0.174 0.000 2.012 155 L HA -0.202 4.138 4.340 0.000 0.000 0.210 155 L C 2.797 179.583 176.870 -0.140 0.000 1.073 155 L CA 2.321 57.057 54.840 -0.173 0.000 0.748 155 L CB -1.244 40.663 42.059 -0.253 0.000 0.891 155 L HN 0.443 nan 8.230 nan 0.000 0.431 156 A N -0.677 122.039 122.820 -0.172 0.000 1.865 156 A HA -0.272 4.048 4.320 0.000 0.000 0.217 156 A C 1.985 179.582 177.584 0.022 0.000 1.191 156 A CA 1.675 53.649 52.037 -0.106 0.000 0.623 156 A CB -1.039 17.859 19.000 -0.170 0.000 0.826 156 A HN 0.496 nan 8.150 nan 0.000 0.444 157 Y N -0.196 120.048 120.300 -0.095 0.000 2.256 157 Y HA -0.080 4.470 4.550 0.000 0.000 0.288 157 Y C 2.907 178.743 175.900 -0.106 0.000 1.155 157 Y CA 0.301 58.335 58.100 -0.110 0.000 1.203 157 Y CB -1.200 37.200 38.460 -0.100 0.000 0.980 157 Y HN 0.358 nan 8.280 nan 0.000 0.530 158 A N 0.214 123.078 122.820 0.073 0.000 1.930 158 A HA -0.053 4.267 4.320 0.000 0.000 0.215 158 A C 2.397 179.985 177.584 0.006 0.000 1.176 158 A CA 1.929 53.979 52.037 0.021 0.000 0.632 158 A CB -0.814 18.187 19.000 0.001 0.000 0.819 158 A HN 0.358 nan 8.150 nan 0.000 0.445 159 K N -0.400 119.999 120.400 -0.002 0.000 2.283 159 K HA 0.312 4.632 4.320 0.000 0.000 0.202 159 K C 2.007 178.627 176.600 0.033 0.000 1.048 159 K CA 1.605 57.899 56.287 0.011 0.000 0.948 159 K CB -1.080 31.419 32.500 -0.002 0.000 0.742 159 K HN 0.848 nan 8.250 nan 0.000 0.458 160 A N -1.001 121.807 122.820 -0.020 0.000 2.208 160 A HA 0.461 4.781 4.320 0.000 0.000 0.209 160 A C 1.956 179.477 177.584 -0.106 0.000 1.161 160 A CA 1.297 53.243 52.037 -0.151 0.000 0.782 160 A CB -0.198 18.498 19.000 -0.506 0.000 0.816 160 A HN 1.455 nan 8.150 nan 0.000 0.477 161 G N -1.819 106.958 108.800 -0.038 0.000 2.205 161 G HA2 -0.180 3.780 3.960 0.000 0.000 0.180 161 G HA3 -0.180 3.780 3.960 0.000 0.000 0.180 161 G C 0.487 175.366 174.900 -0.035 0.000 1.004 161 G CA 0.034 45.125 45.100 -0.016 0.000 0.670 161 G HN 1.439 nan 8.290 nan 0.000 0.496 162 C N 1.189 120.458 119.300 -0.053 0.000 2.648 162 C HA 0.650 5.110 4.460 0.000 0.000 0.419 162 C C 1.714 176.686 174.990 -0.029 0.000 1.352 162 C CA 0.655 59.639 59.018 -0.056 0.000 1.816 162 C CB 0.591 28.291 27.740 -0.068 0.000 2.598 162 C HN 0.561 nan 8.230 nan 0.000 0.598 163 Q N 2.649 122.429 119.800 -0.034 0.000 2.402 163 Q HA 0.279 4.619 4.340 0.000 0.000 0.206 163 Q C -0.008 175.975 176.000 -0.028 0.000 0.919 163 Q CA 0.534 56.323 55.803 -0.024 0.000 0.923 163 Q CB 0.522 29.247 28.738 -0.022 0.000 1.048 163 Q HN 0.753 nan 8.270 nan 0.000 0.515 164 V N 1.081 120.971 119.914 -0.041 0.000 2.623 164 V HA 0.397 4.517 4.120 0.000 0.000 0.304 164 V C -0.827 175.242 176.094 -0.042 0.000 1.054 164 V CA -1.045 61.227 62.300 -0.046 0.000 0.882 164 V CB 2.021 33.805 31.823 -0.065 0.000 1.002 164 V HN 0.001 nan 8.190 nan 0.000 0.424 165 V N 1.755 121.656 119.914 -0.022 0.000 2.555 165 V HA 1.021 5.141 4.120 0.000 0.000 0.302 165 V C -0.020 176.072 176.094 -0.005 0.000 1.038 165 V CA -0.728 61.575 62.300 0.005 0.000 0.887 165 V CB 1.657 33.500 31.823 0.033 0.000 0.991 165 V HN 1.156 nan 8.190 nan 0.000 0.434 166 A N 6.168 128.996 122.820 0.014 0.000 2.363 166 A HA 0.860 5.180 4.320 0.000 0.000 0.296 166 A C -2.795 174.890 177.584 0.167 0.000 1.237 166 A CA -1.646 50.424 52.037 0.055 0.000 0.773 166 A CB 1.327 20.326 19.000 -0.002 0.000 1.153 166 A HN 0.757 nan 8.150 nan 0.000 0.473 167 P HA 0.234 nan 4.420 nan 0.000 0.292 167 P C -0.196 177.198 177.300 0.157 0.000 1.287 167 P CA -0.186 62.980 63.100 0.110 0.000 0.800 167 P CB 1.480 33.210 31.700 0.049 0.000 0.945 168 S N 0.796 116.494 115.700 -0.002 0.000 2.835 168 S HA 0.631 5.101 4.470 0.000 0.000 0.194 168 S C 0.081 174.590 174.600 -0.151 0.000 1.364 168 S CA -0.430 57.637 58.200 -0.221 0.000 1.167 168 S CB -0.677 62.234 63.200 -0.481 0.000 1.223 168 S HN 0.722 nan 8.310 nan 0.000 0.512 173 G N 0.831 109.618 108.800 -0.021 0.000 3.024 173 G HA2 -0.149 3.811 3.960 0.000 0.000 0.202 173 G HA3 -0.149 3.811 3.960 0.000 0.000 0.202 173 G C 1.176 176.062 174.900 -0.023 0.000 1.195 173 G CA 0.992 46.080 45.100 -0.022 0.000 0.924 173 G HN 0.435 nan 8.290 nan 0.000 0.500 174 R N -0.871 119.616 120.500 -0.022 0.000 2.096 174 R HA -0.048 4.292 4.340 0.000 0.000 0.235 174 R C 1.877 178.166 176.300 -0.018 0.000 1.127 174 R CA 1.344 57.431 56.100 -0.022 0.000 0.968 174 R CB -0.752 29.538 30.300 -0.017 0.000 0.861 174 R HN 0.203 nan 8.270 nan 0.000 0.440 175 V N 2.037 121.942 119.914 -0.014 0.000 2.270 175 V HA -0.238 3.882 4.120 0.000 0.000 0.245 175 V C 2.620 178.705 176.094 -0.015 0.000 1.043 175 V CA 2.225 64.517 62.300 -0.014 0.000 1.014 175 V CB -0.666 31.147 31.823 -0.016 0.000 0.645 175 V HN 0.482 nan 8.190 nan 0.000 0.447 176 E N 0.293 120.484 120.200 -0.016 0.000 2.085 176 E HA -0.270 4.081 4.350 0.000 0.000 0.194 176 E C 2.190 178.781 176.600 -0.015 0.000 0.994 176 E CA 1.651 58.043 56.400 -0.014 0.000 0.801 176 E CB -0.188 29.503 29.700 -0.014 0.000 0.743 176 E HN 0.554 nan 8.360 nan 0.000 0.453 177 A N 1.063 123.871 122.820 -0.021 0.000 1.873 177 A HA -0.133 4.187 4.320 0.000 0.000 0.215 177 A C 2.196 179.767 177.584 -0.021 0.000 1.186 177 A CA 1.308 53.330 52.037 -0.024 0.000 0.616 177 A CB -0.567 18.413 19.000 -0.035 0.000 0.823 177 A HN 0.327 nan 8.150 nan 0.000 0.442 178 I N -0.905 119.651 120.570 -0.024 0.000 2.226 178 I HA -0.230 3.940 4.170 0.000 0.000 0.245 178 I C 2.513 178.623 176.117 -0.012 0.000 1.100 178 I CA 1.758 63.043 61.300 -0.025 0.000 1.374 178 I CB -0.183 37.802 38.000 -0.025 0.000 1.057 178 I HN 0.222 nan 8.210 nan 0.000 0.413 179 K N 1.251 121.645 120.400 -0.009 0.000 2.097 179 K HA -0.189 4.131 4.320 0.000 0.000 0.206 179 K C 1.902 178.506 176.600 0.007 0.000 1.049 179 K CA 1.535 57.820 56.287 -0.002 0.000 0.933 179 K CB -0.041 32.455 32.500 -0.005 0.000 0.717 179 K HN 0.342 nan 8.250 nan 0.000 0.442 180 E N -0.655 119.549 120.200 0.006 0.000 2.072 180 E HA -0.120 4.230 4.350 0.000 0.000 0.190 180 E C 1.997 178.623 176.600 0.043 0.000 0.982 180 E CA 0.913 57.322 56.400 0.015 0.000 0.803 180 E CB -0.165 29.538 29.700 0.006 0.000 0.755 180 E HN 0.390 nan 8.360 nan 0.000 0.453 181 A N 1.334 124.182 122.820 0.046 0.000 1.933 181 A HA -0.164 4.156 4.320 0.000 0.000 0.218 181 A C 2.196 179.868 177.584 0.146 0.000 1.175 181 A CA 1.103 53.200 52.037 0.099 0.000 0.628 181 A CB -0.605 18.401 19.000 0.010 0.000 0.814 181 A HN 0.124 nan 8.150 nan 0.000 0.444 182 L N -1.906 119.354 121.223 0.062 0.000 2.056 182 L HA -0.151 4.189 4.340 0.000 0.000 0.207 182 L C 2.752 179.670 176.870 0.080 0.000 1.078 182 L CA 1.583 56.458 54.840 0.057 0.000 0.749 182 L CB -0.358 41.713 42.059 0.020 0.000 0.901 182 L HN 0.492 nan 8.230 nan 0.000 0.433 183 M N -0.250 119.384 119.600 0.056 0.000 2.065 183 M HA -0.229 4.251 4.480 0.000 0.000 0.259 183 M C 2.349 178.666 176.300 0.027 0.000 1.069 183 M CA 2.189 57.509 55.300 0.034 0.000 1.110 183 M CB -0.247 32.363 32.600 0.018 0.000 1.328 183 M HN 0.234 nan 8.290 nan 0.000 0.405 184 A N -0.997 121.841 122.820 0.031 0.000 1.883 184 A HA -0.215 4.105 4.320 0.000 0.000 0.217 184 A C 1.396 178.887 177.584 -0.155 0.000 1.186 184 A CA 1.996 53.988 52.037 -0.075 0.000 0.624 184 A CB -1.435 17.492 19.000 -0.123 0.000 0.822 184 A HN 0.737 nan 8.150 nan 0.000 0.444 185 H N -0.638 118.427 119.070 -0.009 0.000 2.749 185 H HA 0.397 4.953 4.556 0.000 0.000 0.306 185 H C 1.336 176.662 175.328 -0.004 0.000 1.091 185 H CA 0.286 56.330 56.048 -0.007 0.000 1.180 185 H CB -0.687 29.070 29.762 -0.008 0.000 1.349 185 H HN 0.608 nan 8.280 nan 0.000 0.570 186 G N 0.885 109.721 108.800 0.059 0.000 2.356 186 G HA2 -0.287 3.674 3.960 0.000 0.000 0.296 186 G HA3 -0.287 3.674 3.960 0.000 0.000 0.296 186 G C 0.492 175.418 174.900 0.044 0.000 1.022 186 G CA 0.687 45.811 45.100 0.040 0.000 0.961 186 G HN 0.560 nan 8.290 nan 0.000 0.510 187 L N -1.005 120.247 121.223 0.049 0.000 3.217 187 L HA 0.250 4.590 4.340 0.000 0.000 0.288 187 L C 2.561 179.445 176.870 0.023 0.000 1.202 187 L CA 0.419 55.280 54.840 0.034 0.000 1.027 187 L CB 0.065 42.145 42.059 0.035 0.000 1.427 187 L HN 0.296 nan 8.230 nan 0.000 0.600 188 G N 0.895 109.710 108.800 0.024 0.000 2.517 188 G HA2 -0.282 3.678 3.960 0.000 0.000 0.222 188 G HA3 -0.282 3.678 3.960 0.000 0.000 0.222 188 G C 0.994 175.900 174.900 0.009 0.000 1.109 188 G CA 1.191 46.301 45.100 0.016 0.000 0.746 188 G HN 0.533 nan 8.290 nan 0.000 0.576 189 N N -1.222 117.483 118.700 0.009 0.000 2.205 189 N HA 0.196 4.936 4.740 0.000 0.000 0.201 189 N C 1.688 177.201 175.510 0.005 0.000 1.128 189 N CA -0.258 52.795 53.050 0.006 0.000 0.867 189 N CB 0.517 39.007 38.487 0.006 0.000 0.996 189 N HN 0.142 nan 8.380 nan 0.000 0.503 190 R N 0.482 120.987 120.500 0.007 0.000 2.446 190 R HA 0.255 4.595 4.340 0.000 0.000 0.254 190 R C -0.745 175.557 176.300 0.002 0.000 0.918 190 R CA 0.184 56.287 56.100 0.006 0.000 1.069 190 R CB 0.997 31.303 30.300 0.010 0.000 1.194 190 R HN -0.089 nan 8.270 nan 0.000 0.534 191 V N 0.570 120.485 119.914 0.001 0.000 2.577 191 V HA 0.376 4.496 4.120 0.000 0.000 0.303 191 V C -0.416 175.674 176.094 -0.008 0.000 1.042 191 V CA -0.754 61.544 62.300 -0.004 0.000 0.872 191 V CB 1.921 33.744 31.823 -0.001 0.000 0.998 191 V HN 0.016 nan 8.190 nan 0.000 0.423 192 S N 2.672 118.364 115.700 -0.015 0.000 2.651 192 S HA 0.755 5.225 4.470 0.000 0.000 0.291 192 S C -0.479 174.107 174.600 -0.024 0.000 1.141 192 S CA -0.576 57.612 58.200 -0.019 0.000 1.027 192 S CB 1.997 65.183 63.200 -0.025 0.000 1.043 192 S HN 0.486 nan 8.310 nan 0.000 0.530 193 V N 3.093 122.991 119.914 -0.026 0.000 2.409 193 V HA 0.449 4.569 4.120 0.000 0.000 0.291 193 V C -0.378 175.690 176.094 -0.043 0.000 1.020 193 V CA -0.479 61.804 62.300 -0.028 0.000 0.848 193 V CB 1.308 33.119 31.823 -0.020 0.000 0.990 193 V HN 0.892 nan 8.190 nan 0.000 0.430 194 M N 5.735 125.300 119.600 -0.059 0.000 2.114 194 M HA 0.584 5.064 4.480 0.000 0.000 0.332 194 M C 0.036 176.279 176.300 -0.096 0.000 1.014 194 M CA -0.152 55.092 55.300 -0.093 0.000 0.956 194 M CB 1.385 33.906 32.600 -0.132 0.000 1.551 194 M HN 0.745 nan 8.290 nan 0.000 0.427 195 S N 3.695 119.348 115.700 -0.079 0.000 2.617 195 S HA 0.400 4.870 4.470 0.000 0.000 0.283 195 S C -0.642 173.925 174.600 -0.055 0.000 1.189 195 S CA -0.616 57.570 58.200 -0.023 0.000 1.036 195 S CB 0.704 63.903 63.200 -0.002 0.000 1.014 195 S HN 0.705 nan 8.310 nan 0.000 0.522 196 Y N 2.561 122.851 120.300 -0.016 0.000 2.724 196 Y HA 0.175 4.725 4.550 0.000 0.000 0.354 196 Y C 1.845 177.716 175.900 -0.048 0.000 1.270 196 Y CA -0.171 57.923 58.100 -0.010 0.000 1.902 196 Y CB -1.127 37.327 38.460 -0.010 0.000 1.981 196 Y HN 0.795 nan 8.280 nan 0.000 0.428 197 S N 1.305 117.018 115.700 0.021 0.000 2.427 197 S HA -0.268 4.202 4.470 0.000 0.000 0.231 197 S C 1.167 175.726 174.600 -0.068 0.000 1.045 197 S CA 1.513 59.695 58.200 -0.030 0.000 1.154 197 S CB -0.387 62.778 63.200 -0.058 0.000 1.093 197 S HN 0.549 nan 8.310 nan 0.000 0.422 198 A N 1.466 124.232 122.820 -0.091 0.000 2.322 198 A HA 0.565 4.885 4.320 0.000 0.000 0.327 198 A C -0.145 177.275 177.584 -0.274 0.000 1.394 198 A CA -0.476 51.402 52.037 -0.265 0.000 0.921 198 A CB 0.215 19.098 19.000 -0.194 0.000 1.153 198 A HN 0.339 nan 8.150 nan 0.000 0.523 199 K N 3.507 123.726 120.400 -0.301 0.000 2.425 199 K HA 0.570 4.890 4.320 0.000 0.000 0.259 199 K C -1.630 174.837 176.600 -0.222 0.000 0.978 199 K CA -0.376 55.846 56.287 -0.108 0.000 0.883 199 K CB 0.557 33.056 32.500 -0.001 0.000 1.110 199 K HN 0.469 nan 8.250 nan 0.000 0.436 200 F N 1.985 121.898 119.950 -0.062 0.000 2.379 200 F HA 0.385 4.912 4.527 0.000 0.000 0.332 200 F C 0.761 176.539 175.800 -0.037 0.000 1.096 200 F CA -0.752 57.169 58.000 -0.132 0.000 1.105 200 F CB 1.538 40.256 39.000 -0.471 0.000 1.189 200 F HN 0.541 nan 8.300 nan 0.000 0.515 201 A N 2.632 125.549 122.820 0.162 0.000 2.410 201 A HA 0.440 4.760 4.320 0.000 0.000 0.292 201 A C 0.074 177.634 177.584 -0.041 0.000 1.232 201 A CA 0.036 52.121 52.037 0.079 0.000 0.893 201 A CB -0.282 18.761 19.000 0.071 0.000 1.131 201 A HN 0.619 nan 8.150 nan 0.000 0.530 202 S N 1.147 116.644 115.700 -0.338 0.000 2.600 202 S HA 0.365 4.835 4.470 0.000 0.000 0.300 202 S C 0.938 175.291 174.600 -0.412 0.000 1.087 202 S CA -0.106 57.870 58.200 -0.373 0.000 0.965 202 S CB 1.131 64.061 63.200 -0.450 0.000 1.089 202 S HN 1.423 nan 8.310 nan 0.000 0.496 203 C N 2.163 121.213 119.300 -0.416 0.000 2.562 203 C HA 0.411 4.871 4.460 0.000 0.000 0.266 203 C C 1.530 176.256 174.990 -0.439 0.000 1.382 203 C CA -0.282 58.477 59.018 -0.432 0.000 1.742 203 C CB -2.193 25.241 27.740 -0.509 0.000 1.812 203 C HN 0.746 nan 8.230 nan 0.000 0.559 204 F N -0.477 119.416 119.950 -0.096 0.000 2.811 204 F HA 0.217 4.744 4.527 0.000 0.000 0.301 204 F C 1.561 177.446 175.800 0.143 0.000 1.151 204 F CA 0.158 58.178 58.000 0.033 0.000 1.412 204 F CB -0.663 38.391 39.000 0.091 0.000 1.113 204 F HN 0.220 nan 8.300 nan 0.000 0.579 205 Y N -0.174 120.210 120.300 0.141 0.000 2.471 205 Y HA 0.261 4.811 4.550 0.000 0.000 0.286 205 Y C 2.150 178.102 175.900 0.087 0.000 1.188 205 Y CA -0.562 57.560 58.100 0.037 0.000 1.286 205 Y CB -1.279 37.099 38.460 -0.137 0.000 1.072 205 Y HN 0.064 nan 8.280 nan 0.000 0.517 206 G N 2.060 110.994 108.800 0.222 0.000 2.679 206 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 206 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 206 G C -0.462 174.512 174.900 0.123 0.000 1.267 206 G CA 0.866 46.047 45.100 0.135 0.000 0.799 206 G HN 0.254 nan 8.290 nan 0.000 0.606 207 P HA -0.040 nan 4.420 nan 0.000 0.223 207 P C 1.278 178.545 177.300 -0.054 0.000 1.144 207 P CA 0.463 63.575 63.100 0.020 0.000 0.783 207 P CB -0.067 31.654 31.700 0.035 0.000 0.771 208 F N 0.609 120.492 119.950 -0.112 0.000 2.206 208 F HA -0.093 4.434 4.527 0.000 0.000 0.298 208 F C 2.591 178.263 175.800 -0.214 0.000 1.090 208 F CA 1.469 59.361 58.000 -0.179 0.000 1.323 208 F CB -0.605 38.358 39.000 -0.060 0.000 1.028 208 F HN -0.221 nan 8.300 nan 0.000 0.492 209 R N 0.231 120.801 120.500 0.117 0.000 2.148 209 R HA -0.064 4.276 4.340 0.000 0.000 0.223 209 R C 1.546 177.812 176.300 -0.057 0.000 1.088 209 R CA 1.794 57.910 56.100 0.028 0.000 0.985 209 R CB -1.658 28.660 30.300 0.031 0.000 0.880 209 R HN 0.410 nan 8.270 nan 0.000 0.451 210 D N 0.051 120.391 120.400 -0.100 0.000 2.349 210 D HA 0.102 4.742 4.640 0.000 0.000 0.224 210 D C 1.717 177.879 176.300 -0.231 0.000 1.029 210 D CA 0.873 54.790 54.000 -0.137 0.000 0.879 210 D CB 0.377 41.103 40.800 -0.122 0.000 0.906 210 D HN 0.517 nan 8.370 nan 0.000 0.528 211 A N 0.742 123.352 122.820 -0.350 0.000 2.119 211 A HA 0.305 4.625 4.320 0.000 0.000 0.217 211 A C 1.234 178.588 177.584 -0.383 0.000 1.153 211 A CA 0.823 52.511 52.037 -0.580 0.000 0.692 211 A CB 0.186 18.484 19.000 -1.169 0.000 0.799 211 A HN 0.247 nan 8.150 nan 0.000 0.458 227 P HA 0.294 nan 4.420 nan 0.000 0.271 227 P C -2.142 175.366 177.300 0.346 0.000 1.216 227 P CA -0.989 62.226 63.100 0.191 0.000 0.771 227 P CB 0.406 32.183 31.700 0.129 0.000 0.864 228 P HA -0.215 nan 4.420 nan 0.000 0.218 228 P C 1.437 178.861 177.300 0.208 0.000 1.154 228 P CA 2.053 65.315 63.100 0.271 0.000 0.872 228 P CB -0.292 31.510 31.700 0.169 0.000 0.790 229 G N -0.807 108.092 108.800 0.166 0.000 2.650 229 G HA2 0.026 3.986 3.960 0.000 0.000 0.214 229 G HA3 0.026 3.986 3.960 0.000 0.000 0.214 229 G C 0.875 175.881 174.900 0.176 0.000 1.136 229 G CA 0.358 45.536 45.100 0.130 0.000 0.789 229 G HN 0.394 nan 8.290 nan 0.000 0.536 230 A N 1.039 124.006 122.820 0.246 0.000 3.065 230 A HA 0.310 4.630 4.320 0.000 0.000 0.262 230 A C 1.803 179.545 177.584 0.262 0.000 1.901 230 A CA 0.272 52.443 52.037 0.223 0.000 1.475 230 A CB -0.639 18.469 19.000 0.181 0.000 0.984 230 A HN 0.444 nan 8.150 nan 0.000 0.618 231 R N 0.878 121.512 120.500 0.224 0.000 2.097 231 R HA -0.183 4.158 4.340 0.000 0.000 0.236 231 R C 2.126 178.523 176.300 0.161 0.000 1.135 231 R CA 2.249 58.479 56.100 0.216 0.000 0.934 231 R CB -0.721 29.670 30.300 0.150 0.000 0.846 231 R HN 0.558 nan 8.270 nan 0.000 0.431 232 G N 1.594 110.463 108.800 0.115 0.000 2.514 232 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 232 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 232 G C 1.398 176.341 174.900 0.072 0.000 1.198 232 G CA 0.813 45.964 45.100 0.084 0.000 0.780 232 G HN 0.213 nan 8.290 nan 0.000 0.565 233 L N 1.185 122.448 121.223 0.066 0.000 2.127 233 L HA -0.078 4.262 4.340 0.000 0.000 0.211 233 L C 3.273 180.147 176.870 0.007 0.000 1.089 233 L CA 1.766 56.627 54.840 0.034 0.000 0.757 233 L CB -1.522 40.553 42.059 0.026 0.000 0.899 233 L HN 0.369 nan 8.230 nan 0.000 0.434 234 A N 0.232 123.068 122.820 0.027 0.000 1.841 234 A HA -0.160 4.160 4.320 0.000 0.000 0.214 234 A C 2.315 179.905 177.584 0.011 0.000 1.195 234 A CA 1.289 53.304 52.037 -0.036 0.000 0.611 234 A CB -0.720 18.333 19.000 0.088 0.000 0.835 234 A HN 0.375 nan 8.150 nan 0.000 0.443 235 L N -1.402 119.865 121.223 0.074 0.000 2.127 235 L HA -0.198 4.142 4.340 0.000 0.000 0.211 235 L C 2.804 179.715 176.870 0.068 0.000 1.089 235 L CA 1.663 56.556 54.840 0.088 0.000 0.757 235 L CB -0.507 41.615 42.059 0.106 0.000 0.899 235 L HN 0.319 nan 8.230 nan 0.000 0.434 236 R N -0.074 120.453 120.500 0.046 0.000 2.090 236 R HA -0.025 4.315 4.340 0.000 0.000 0.228 236 R C 2.512 178.820 176.300 0.013 0.000 1.110 236 R CA 1.167 57.288 56.100 0.036 0.000 0.973 236 R CB -0.358 29.959 30.300 0.028 0.000 0.869 236 R HN 0.343 nan 8.270 nan 0.000 0.440 237 A N 0.193 123.006 122.820 -0.011 0.000 1.877 237 A HA -0.130 4.190 4.320 0.000 0.000 0.216 237 A C 2.221 179.781 177.584 -0.040 0.000 1.186 237 A CA 1.571 53.587 52.037 -0.035 0.000 0.620 237 A CB -0.629 18.330 19.000 -0.070 0.000 0.822 237 A HN 0.132 nan 8.150 nan 0.000 0.443 238 V N 0.678 120.567 119.914 -0.041 0.000 2.295 238 V HA -0.259 3.861 4.120 0.000 0.000 0.246 238 V C 2.210 178.245 176.094 -0.098 0.000 1.049 238 V CA 2.327 64.580 62.300 -0.079 0.000 1.024 238 V CB -0.878 30.907 31.823 -0.063 0.000 0.648 238 V HN 0.491 nan 8.190 nan 0.000 0.447 239 D N -0.292 120.106 120.400 -0.003 0.000 2.117 239 D HA -0.174 4.466 4.640 0.000 0.000 0.197 239 D C 2.301 178.608 176.300 0.011 0.000 0.987 239 D CA 1.279 55.311 54.000 0.053 0.000 0.829 239 D CB -0.344 40.527 40.800 0.118 0.000 0.961 239 D HN 0.302 nan 8.370 nan 0.000 0.460 240 R N 0.589 121.090 120.500 0.001 0.000 2.091 240 R HA -0.156 4.184 4.340 0.000 0.000 0.238 240 R C 1.268 177.556 176.300 -0.021 0.000 1.136 240 R CA 1.503 57.599 56.100 -0.006 0.000 0.959 240 R CB 0.048 30.342 30.300 -0.009 0.000 0.856 240 R HN 0.075 nan 8.270 nan 0.000 0.437 241 D N -0.399 119.975 120.400 -0.042 0.000 2.183 241 D HA -0.090 4.550 4.640 0.000 0.000 0.203 241 D C 1.900 178.165 176.300 -0.058 0.000 0.969 241 D CA 0.757 54.727 54.000 -0.050 0.000 0.842 241 D CB 0.020 40.784 40.800 -0.060 0.000 0.957 241 D HN 0.077 nan 8.370 nan 0.000 0.484 242 V N 1.199 121.062 119.914 -0.084 0.000 2.307 242 V HA -0.218 3.902 4.120 0.000 0.000 0.245 242 V C 2.424 178.510 176.094 -0.014 0.000 1.045 242 V CA 1.510 63.765 62.300 -0.075 0.000 1.024 242 V CB -0.314 31.445 31.823 -0.107 0.000 0.651 242 V HN 0.145 nan 8.190 nan 0.000 0.449 243 R N 0.136 120.639 120.500 0.005 0.000 2.127 243 R HA -0.158 4.182 4.340 0.000 0.000 0.238 243 R C 1.832 178.133 176.300 0.002 0.000 1.134 243 R CA 1.424 57.533 56.100 0.014 0.000 0.975 243 R CB -0.292 30.020 30.300 0.018 0.000 0.865 243 R HN 0.612 nan 8.270 nan 0.000 0.447 244 E N -0.198 119.998 120.200 -0.008 0.000 2.463 244 E HA 0.045 4.395 4.350 0.000 0.000 0.191 244 E C 0.563 177.156 176.600 -0.011 0.000 1.083 244 E CA 0.271 56.666 56.400 -0.010 0.000 0.872 244 E CB 0.426 30.118 29.700 -0.014 0.000 0.966 244 E HN 0.547 nan 8.360 nan 0.000 0.491 245 G N 1.182 109.975 108.800 -0.011 0.000 2.132 245 G HA2 -0.321 3.639 3.960 0.000 0.000 0.234 245 G HA3 -0.321 3.639 3.960 0.000 0.000 0.234 245 G C 0.379 175.268 174.900 -0.019 0.000 0.989 245 G CA -0.033 45.060 45.100 -0.011 0.000 0.676 245 G HN 0.464 nan 8.290 nan 0.000 0.522 246 A N 0.149 122.952 122.820 -0.030 0.000 2.520 246 A HA 0.495 4.815 4.320 0.000 0.000 0.245 246 A C 1.234 178.796 177.584 -0.037 0.000 1.072 246 A CA 0.858 52.873 52.037 -0.037 0.000 0.761 246 A CB 0.291 19.260 19.000 -0.052 0.000 1.004 246 A HN 0.305 nan 8.150 nan 0.000 0.499 247 D N 1.534 121.914 120.400 -0.033 0.000 2.289 247 D HA 0.069 4.709 4.640 0.000 0.000 0.207 247 D C 0.215 176.494 176.300 -0.035 0.000 0.966 247 D CA 1.201 55.185 54.000 -0.027 0.000 0.868 247 D CB 0.133 40.919 40.800 -0.023 0.000 0.943 247 D HN 0.628 nan 8.370 nan 0.000 0.514 248 M N 0.701 120.271 119.600 -0.050 0.000 2.433 248 M HA 0.377 4.857 4.480 0.000 0.000 0.290 248 M C -1.203 175.050 176.300 -0.078 0.000 1.173 248 M CA -0.555 54.709 55.300 -0.059 0.000 0.905 248 M CB 3.283 35.844 32.600 -0.065 0.000 1.692 248 M HN -0.295 nan 8.290 nan 0.000 0.462 249 L N 2.461 123.638 121.223 -0.077 0.000 2.330 249 L HA 0.796 5.136 4.340 0.000 0.000 0.271 249 L C -0.703 176.120 176.870 -0.079 0.000 1.013 249 L CA -0.658 54.131 54.840 -0.085 0.000 0.816 249 L CB 2.189 44.194 42.059 -0.090 0.000 1.287 249 L HN 0.739 nan 8.230 nan 0.000 0.435 250 M N 1.771 121.327 119.600 -0.074 0.000 2.421 250 M HA 0.534 5.014 4.480 0.000 0.000 0.287 250 M C -2.071 174.235 176.300 0.010 0.000 1.183 250 M CA -0.553 54.711 55.300 -0.060 0.000 0.916 250 M CB 2.514 35.020 32.600 -0.156 0.000 1.701 250 M HN 0.299 nan 8.290 nan 0.000 0.470 251 V N 4.238 124.190 119.914 0.063 0.000 2.417 251 V HA 0.608 4.728 4.120 0.000 0.000 0.291 251 V C -0.750 175.463 176.094 0.197 0.000 1.024 251 V CA -0.572 61.812 62.300 0.141 0.000 0.861 251 V CB 1.930 33.874 31.823 0.202 0.000 0.985 251 V HN 0.808 nan 8.190 nan 0.000 0.436 252 K N 6.432 126.976 120.400 0.240 0.000 2.513 252 K HA 0.590 4.910 4.320 0.000 0.000 0.251 252 K C -3.015 173.771 176.600 0.311 0.000 0.939 252 K CA -1.701 54.773 56.287 0.312 0.000 0.793 252 K CB 3.051 35.745 32.500 0.322 0.000 1.241 252 K HN 0.316 nan 8.250 nan 0.000 0.431 253 P HA 0.104 nan 4.420 nan 0.000 0.282 253 P C -0.087 177.477 177.300 0.441 0.000 1.286 253 P CA -0.152 63.203 63.100 0.425 0.000 0.777 253 P CB 0.714 32.686 31.700 0.453 0.000 1.184 254 G N -1.027 108.051 108.800 0.463 0.000 2.728 254 G HA2 -0.052 3.908 3.960 0.000 0.000 0.223 254 G HA3 -0.052 3.908 3.960 0.000 0.000 0.223 254 G C 1.384 176.655 174.900 0.619 0.000 1.379 254 G CA 0.229 45.566 45.100 0.395 0.000 0.870 254 G HN 0.391 nan 8.290 nan 0.000 0.591 255 M N 1.176 121.219 119.600 0.738 0.000 2.082 255 M HA -0.046 4.434 4.480 0.000 0.000 0.258 255 M C -0.565 175.810 176.300 0.126 0.000 1.069 255 M CA 1.654 57.188 55.300 0.391 0.000 1.102 255 M CB -0.616 32.073 32.600 0.148 0.000 1.336 255 M HN 0.093 nan 8.290 nan 0.000 0.404 256 P HA -0.118 nan 4.420 nan 0.000 0.231 256 P C -0.375 176.542 177.300 -0.638 0.000 1.158 256 P CA 1.327 64.255 63.100 -0.287 0.000 0.763 256 P CB -0.264 31.259 31.700 -0.294 0.000 0.805 257 Y N -2.497 117.829 120.300 0.044 0.000 2.713 257 Y HA 0.177 4.727 4.550 0.000 0.000 0.269 257 Y C 1.414 177.370 175.900 0.093 0.000 1.106 257 Y CA -0.545 57.557 58.100 0.003 0.000 1.174 257 Y CB -0.108 38.325 38.460 -0.044 0.000 1.186 257 Y HN -0.245 nan 8.280 nan 0.000 0.555 258 L N 1.113 122.433 121.223 0.162 0.000 2.187 258 L HA -0.223 4.117 4.340 0.000 0.000 0.213 258 L C 2.183 179.129 176.870 0.127 0.000 1.100 258 L CA 1.641 56.585 54.840 0.173 0.000 0.765 258 L CB -0.838 41.294 42.059 0.123 0.000 0.904 258 L HN 0.476 nan 8.230 nan 0.000 0.437 259 D N -0.838 119.612 120.400 0.084 0.000 2.144 259 D HA -0.208 4.432 4.640 0.000 0.000 0.200 259 D C 2.003 178.378 176.300 0.125 0.000 0.978 259 D CA 1.026 55.071 54.000 0.076 0.000 0.833 259 D CB -0.132 40.690 40.800 0.037 0.000 0.961 259 D HN 0.242 nan 8.370 nan 0.000 0.470 260 I N 1.081 121.760 120.570 0.183 0.000 2.353 260 I HA -0.142 4.028 4.170 0.000 0.000 0.248 260 I C 2.751 178.995 176.117 0.212 0.000 1.119 260 I CA 0.349 61.795 61.300 0.245 0.000 1.417 260 I CB -0.868 37.378 38.000 0.410 0.000 1.078 260 I HN -0.046 nan 8.210 nan 0.000 0.421 261 V N 1.057 121.096 119.914 0.208 0.000 2.287 261 V HA -0.255 3.865 4.120 0.000 0.000 0.248 261 V C 2.786 178.960 176.094 0.133 0.000 1.053 261 V CA 1.640 64.041 62.300 0.168 0.000 1.027 261 V CB -0.706 31.222 31.823 0.175 0.000 0.646 261 V HN 0.344 nan 8.190 nan 0.000 0.447 262 R N -0.092 120.480 120.500 0.121 0.000 2.091 262 R HA -0.191 4.149 4.340 0.000 0.000 0.238 262 R C 2.302 178.656 176.300 0.091 0.000 1.136 262 R CA 1.906 58.062 56.100 0.093 0.000 0.959 262 R CB -0.425 29.920 30.300 0.075 0.000 0.856 262 R HN 0.650 nan 8.270 nan 0.000 0.437 263 E N -0.253 120.009 120.200 0.105 0.000 2.051 263 E HA -0.153 4.197 4.350 0.000 0.000 0.192 263 E C 1.946 178.618 176.600 0.120 0.000 0.991 263 E CA 1.392 57.853 56.400 0.103 0.000 0.799 263 E CB -0.195 29.574 29.700 0.115 0.000 0.748 263 E HN 0.124 nan 8.360 nan 0.000 0.449 264 V N 1.010 121.011 119.914 0.146 0.000 2.307 264 V HA -0.251 3.869 4.120 0.000 0.000 0.245 264 V C 2.148 178.351 176.094 0.182 0.000 1.045 264 V CA 2.047 64.456 62.300 0.183 0.000 1.024 264 V CB -0.139 31.771 31.823 0.145 0.000 0.651 264 V HN 0.078 nan 8.190 nan 0.000 0.449 265 K N 0.625 121.100 120.400 0.126 0.000 2.032 265 K HA -0.185 4.135 4.320 0.000 0.000 0.209 265 K C 1.815 178.463 176.600 0.080 0.000 1.048 265 K CA 2.311 58.659 56.287 0.103 0.000 0.927 265 K CB -0.792 31.756 32.500 0.079 0.000 0.712 265 K HN 0.601 nan 8.250 nan 0.000 0.441 266 D N 0.118 120.555 120.400 0.062 0.000 2.149 266 D HA -0.172 4.468 4.640 0.000 0.000 0.198 266 D C 1.659 177.953 176.300 -0.010 0.000 0.990 266 D CA 1.134 55.151 54.000 0.028 0.000 0.839 266 D CB -0.010 40.806 40.800 0.027 0.000 0.948 266 D HN 0.298 nan 8.370 nan 0.000 0.460 267 K N -0.355 120.033 120.400 -0.019 0.000 2.243 267 K HA -0.047 4.273 4.320 0.000 0.000 0.201 267 K C 0.246 176.588 176.600 -0.430 0.000 1.051 267 K CA 0.729 56.895 56.287 -0.201 0.000 0.970 267 K CB 0.329 32.716 32.500 -0.188 0.000 0.755 267 K HN 0.227 nan 8.250 nan 0.000 0.465 268 H N 0.300 119.383 119.070 0.022 0.000 2.535 268 H HA 0.148 4.704 4.556 0.000 0.000 0.232 268 H C -2.112 173.224 175.328 0.015 0.000 1.405 268 H CA -1.442 54.616 56.048 0.016 0.000 1.224 268 H CB 1.307 31.078 29.762 0.015 0.000 1.763 268 H HN 0.193 nan 8.280 nan 0.000 0.529 269 P HA -0.176 nan 4.420 nan 0.000 0.220 269 P C 0.746 178.076 177.300 0.050 0.000 1.144 269 P CA 1.148 64.278 63.100 0.050 0.000 0.800 269 P CB 0.708 32.421 31.700 0.022 0.000 0.772 270 D N -0.687 119.748 120.400 0.059 0.000 2.110 270 D HA 0.006 4.646 4.640 0.000 0.000 0.202 270 D C 0.878 177.203 176.300 0.042 0.000 0.975 270 D CA 0.542 54.569 54.000 0.045 0.000 0.839 270 D CB -0.460 40.367 40.800 0.044 0.000 0.996 270 D HN 0.021 nan 8.370 nan 0.000 0.464 271 L N 1.974 123.231 121.223 0.055 0.000 2.453 271 L HA 0.212 4.552 4.340 0.000 0.000 0.272 271 L C -2.026 174.855 176.870 0.018 0.000 1.182 271 L CA -1.502 53.354 54.840 0.027 0.000 0.858 271 L CB -0.506 41.558 42.059 0.008 0.000 1.120 271 L HN -0.145 nan 8.230 nan 0.000 0.474 272 P HA 0.128 nan 4.420 nan 0.000 0.268 272 P C -0.603 176.689 177.300 -0.013 0.000 1.204 272 P CA -0.253 62.845 63.100 -0.004 0.000 0.768 272 P CB 0.672 32.362 31.700 -0.017 0.000 0.842 273 L N 3.449 124.669 121.223 -0.005 0.000 2.325 273 L HA 0.731 5.072 4.340 0.000 0.000 0.281 273 L C -0.764 176.090 176.870 -0.027 0.000 1.004 273 L CA -0.891 53.943 54.840 -0.009 0.000 0.823 273 L CB 0.894 42.966 42.059 0.021 0.000 1.236 273 L HN 0.381 nan 8.230 nan 0.000 0.415 274 A N 4.746 127.534 122.820 -0.054 0.000 2.325 274 A HA 0.859 5.179 4.320 0.000 0.000 0.333 274 A C -1.145 176.389 177.584 -0.084 0.000 1.155 274 A CA -0.539 51.447 52.037 -0.085 0.000 0.814 274 A CB 1.430 20.357 19.000 -0.122 0.000 1.206 274 A HN 0.576 nan 8.150 nan 0.000 0.482 275 V N 1.613 121.443 119.914 -0.140 0.000 2.588 275 V HA 0.286 4.407 4.120 0.000 0.000 0.304 275 V C -1.338 174.658 176.094 -0.164 0.000 1.042 275 V CA -0.500 61.694 62.300 -0.178 0.000 0.877 275 V CB 1.581 33.155 31.823 -0.416 0.000 0.996 275 V HN 0.783 nan 8.190 nan 0.000 0.425 276 Y N 3.799 124.053 120.300 -0.076 0.000 2.404 276 Y HA 0.356 4.906 4.550 0.000 0.000 0.344 276 Y C 0.446 176.456 175.900 0.182 0.000 0.970 276 Y CA -0.770 57.371 58.100 0.069 0.000 1.180 276 Y CB 0.401 38.971 38.460 0.184 0.000 1.138 276 Y HN 0.738 nan 8.280 nan 0.000 0.510 277 H N 6.632 125.920 119.070 0.364 0.000 3.067 277 H HA 0.359 4.915 4.556 0.000 0.000 0.265 277 H C 0.041 175.829 175.328 0.766 0.000 1.234 277 H CA -0.613 55.733 56.048 0.496 0.000 1.452 277 H CB 0.229 30.283 29.762 0.487 0.000 1.527 277 H HN 0.625 nan 8.280 nan 0.000 0.486 278 V N 2.576 122.935 119.914 0.741 0.000 3.376 278 V HA -0.031 4.089 4.120 0.000 0.000 0.303 278 V C 1.463 177.986 176.094 0.716 0.000 1.100 278 V CA 0.381 63.155 62.300 0.790 0.000 1.126 278 V CB 1.212 33.408 31.823 0.621 0.000 1.085 278 V HN 0.847 nan 8.190 nan 0.000 0.480 279 S N 1.625 117.773 115.700 0.747 0.000 2.370 279 S HA -0.103 4.367 4.470 0.000 0.000 0.226 279 S C 1.916 176.741 174.600 0.376 0.000 1.033 279 S CA 1.347 59.741 58.200 0.323 0.000 1.011 279 S CB -1.466 61.765 63.200 0.053 0.000 0.852 279 S HN 1.574 nan 8.310 nan 0.000 0.457 280 G N 1.232 110.295 108.800 0.439 0.000 2.448 280 G HA2 -0.100 3.860 3.960 0.000 0.000 0.219 280 G HA3 -0.100 3.860 3.960 0.000 0.000 0.219 280 G C 1.379 176.511 174.900 0.387 0.000 1.127 280 G CA 0.684 46.054 45.100 0.450 0.000 0.766 280 G HN 0.661 nan 8.290 nan 0.000 0.552 281 E N -0.594 119.791 120.200 0.307 0.000 2.076 281 E HA -0.010 4.340 4.350 0.000 0.000 0.190 281 E C 2.004 178.742 176.600 0.231 0.000 0.979 281 E CA 0.288 56.791 56.400 0.173 0.000 0.807 281 E CB -0.171 29.619 29.700 0.150 0.000 0.761 281 E HN 0.441 nan 8.360 nan 0.000 0.454 282 F N 1.967 121.992 119.950 0.125 0.000 2.069 282 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 282 F C 2.275 178.283 175.800 0.346 0.000 1.113 282 F CA 1.703 59.847 58.000 0.241 0.000 1.214 282 F CB -0.341 38.699 39.000 0.068 0.000 0.978 282 F HN -0.054 nan 8.300 nan 0.000 0.474 283 A N 1.330 124.464 122.820 0.524 0.000 1.908 283 A HA -0.225 4.095 4.320 0.000 0.000 0.218 283 A C 2.325 180.219 177.584 0.517 0.000 1.181 283 A CA 2.135 54.474 52.037 0.505 0.000 0.627 283 A CB -1.102 18.219 19.000 0.535 0.000 0.818 283 A HN 0.675 nan 8.150 nan 0.000 0.445 284 M N -1.593 118.255 119.600 0.412 0.000 2.175 284 M HA -0.026 4.454 4.480 0.000 0.000 0.264 284 M C 1.497 178.014 176.300 0.361 0.000 1.063 284 M CA 1.574 57.094 55.300 0.366 0.000 1.119 284 M CB -0.388 32.381 32.600 0.282 0.000 1.377 284 M HN 0.168 nan 8.290 nan 0.000 0.415 285 L N -0.368 121.056 121.223 0.335 0.000 2.131 285 L HA -0.092 4.248 4.340 0.000 0.000 0.206 285 L C 2.526 179.571 176.870 0.291 0.000 1.087 285 L CA 1.569 56.632 54.840 0.372 0.000 0.767 285 L CB -1.821 40.367 42.059 0.215 0.000 0.917 285 L HN 0.706 nan 8.230 nan 0.000 0.441 286 W N 1.543 122.856 121.300 0.022 0.000 2.329 286 W HA -0.240 4.420 4.660 -0.000 0.000 0.324 286 W C 2.621 179.068 176.519 -0.121 0.000 1.222 286 W CA 1.698 58.968 57.345 -0.126 0.000 1.270 286 W CB -0.583 28.660 29.460 -0.363 0.000 1.167 286 W HN 0.323 nan 8.180 nan 0.000 0.467 287 H N -0.698 118.611 119.070 0.399 0.000 2.456 287 H HA -0.062 4.494 4.556 0.000 0.000 0.296 287 H C 2.380 177.713 175.328 0.009 0.000 1.079 287 H CA 1.522 57.717 56.048 0.244 0.000 1.322 287 H CB -1.021 28.897 29.762 0.260 0.000 1.388 287 H HN 0.272 nan 8.280 nan 0.000 0.538 288 G N 0.435 109.274 108.800 0.064 0.000 2.403 288 G HA2 -0.118 3.842 3.960 0.000 0.000 0.216 288 G HA3 -0.118 3.842 3.960 0.000 0.000 0.216 288 G C 1.958 176.454 174.900 -0.673 0.000 1.154 288 G CA 0.785 45.742 45.100 -0.239 0.000 0.784 288 G HN 0.478 nan 8.290 nan 0.000 0.538 289 A N 0.000 122.478 122.820 -0.570 0.000 1.930 289 A HA 0.060 4.380 4.320 0.000 0.000 0.215 289 A C 2.248 179.594 177.584 -0.396 0.000 1.176 289 A CA 1.534 53.234 52.037 -0.562 0.000 0.632 289 A CB -0.328 18.475 19.000 -0.327 0.000 0.819 289 A HN 0.380 nan 8.150 nan 0.000 0.445 290 Q N -0.611 118.983 119.800 -0.343 0.000 2.096 290 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 290 Q C 2.149 178.063 176.000 -0.144 0.000 0.982 290 Q CA 1.537 57.210 55.803 -0.218 0.000 0.850 290 Q CB -0.320 28.374 28.738 -0.073 0.000 0.901 290 Q HN 0.660 nan 8.270 nan 0.000 0.422 291 A N -0.452 122.284 122.820 -0.140 0.000 2.239 291 A HA 0.172 4.492 4.320 0.000 0.000 0.209 291 A C 1.415 178.905 177.584 -0.157 0.000 1.171 291 A CA 0.997 52.966 52.037 -0.114 0.000 0.768 291 A CB -0.414 18.535 19.000 -0.086 0.000 0.790 291 A HN 0.542 nan 8.150 nan 0.000 0.478 292 G N -2.211 106.454 108.800 -0.224 0.000 2.159 292 G HA2 -0.113 3.847 3.960 0.000 0.000 0.256 292 G HA3 -0.113 3.847 3.960 0.000 0.000 0.256 292 G C 1.150 175.910 174.900 -0.233 0.000 0.977 292 G CA 0.927 45.908 45.100 -0.199 0.000 0.652 292 G HN 1.396 nan 8.290 nan 0.000 0.531 293 A N -0.672 121.923 122.820 -0.376 0.000 1.972 293 A HA 0.508 4.829 4.320 0.000 0.000 0.219 293 A C 0.820 178.241 177.584 -0.272 0.000 1.169 293 A CA 2.045 53.873 52.037 -0.348 0.000 0.635 293 A CB -0.344 18.370 19.000 -0.476 0.000 0.810 293 A HN 1.851 nan 8.150 nan 0.000 0.446 294 F N -3.877 116.029 119.950 -0.073 0.000 2.744 294 F HA 0.505 5.032 4.527 0.000 0.000 0.311 294 F C -1.259 174.465 175.800 -0.125 0.000 1.144 294 F CA -2.332 55.612 58.000 -0.094 0.000 0.938 294 F CB -0.015 38.929 39.000 -0.093 0.000 1.292 294 F HN -0.088 nan 8.300 nan 0.000 0.444 295 D N 1.868 122.356 120.400 0.147 0.000 2.401 295 D HA 0.163 4.803 4.640 0.000 0.000 0.254 295 D C 0.994 177.319 176.300 0.043 0.000 1.192 295 D CA 0.015 54.023 54.000 0.013 0.000 0.885 295 D CB 1.073 41.835 40.800 -0.064 0.000 1.147 295 D HN 0.748 nan 8.370 nan 0.000 0.478 296 L N 5.261 126.461 121.223 -0.038 0.000 1.990 296 L HA -0.189 4.151 4.340 0.000 0.000 0.213 296 L C 2.177 178.898 176.870 -0.249 0.000 1.072 296 L CA 1.942 56.741 54.840 -0.069 0.000 0.755 296 L CB -0.526 41.452 42.059 -0.135 0.000 0.889 296 L HN 0.595 nan 8.230 nan 0.000 0.432 297 K N -0.795 119.342 120.400 -0.438 0.000 2.032 297 K HA -0.214 4.106 4.320 0.000 0.000 0.209 297 K C 1.964 178.159 176.600 -0.675 0.000 1.048 297 K CA 1.544 57.223 56.287 -1.013 0.000 0.927 297 K CB -0.320 31.440 32.500 -1.233 0.000 0.712 297 K HN 0.481 nan 8.250 nan 0.000 0.441 298 A N 0.990 123.560 122.820 -0.418 0.000 1.933 298 A HA -0.091 4.229 4.320 0.000 0.000 0.218 298 A C 2.317 179.709 177.584 -0.320 0.000 1.175 298 A CA 1.834 53.679 52.037 -0.321 0.000 0.628 298 A CB -0.752 18.116 19.000 -0.220 0.000 0.814 298 A HN 0.514 nan 8.150 nan 0.000 0.444 299 A N -0.504 122.121 122.820 -0.325 0.000 1.865 299 A HA -0.048 4.272 4.320 0.000 0.000 0.217 299 A C 2.244 179.613 177.584 -0.359 0.000 1.191 299 A CA 1.926 53.700 52.037 -0.438 0.000 0.623 299 A CB -1.083 17.602 19.000 -0.525 0.000 0.826 299 A HN 0.412 nan 8.150 nan 0.000 0.444 300 V N 0.140 119.854 119.914 -0.333 0.000 2.343 300 V HA -0.251 3.869 4.120 0.000 0.000 0.247 300 V C 2.569 178.546 176.094 -0.194 0.000 1.051 300 V CA 1.942 64.077 62.300 -0.275 0.000 1.036 300 V CB -0.736 30.901 31.823 -0.309 0.000 0.654 300 V HN 0.558 nan 8.190 nan 0.000 0.451 301 L N -0.321 120.766 121.223 -0.227 0.000 2.131 301 L HA -0.202 4.138 4.340 0.000 0.000 0.210 301 L C 2.553 179.314 176.870 -0.181 0.000 1.092 301 L CA 1.780 56.521 54.840 -0.164 0.000 0.759 301 L CB -0.485 41.449 42.059 -0.208 0.000 0.903 301 L HN 0.433 nan 8.230 nan 0.000 0.435 302 E N 0.224 120.283 120.200 -0.234 0.000 2.106 302 E HA -0.202 4.148 4.350 0.000 0.000 0.192 302 E C 2.234 178.664 176.600 -0.283 0.000 0.984 302 E CA 1.006 57.264 56.400 -0.236 0.000 0.806 302 E CB 0.057 29.601 29.700 -0.260 0.000 0.750 302 E HN 0.456 nan 8.360 nan 0.000 0.458 303 A N 0.706 123.321 122.820 -0.340 0.000 1.930 303 A HA -0.161 4.160 4.320 0.000 0.000 0.217 303 A C 2.085 179.282 177.584 -0.644 0.000 1.175 303 A CA 1.160 52.877 52.037 -0.534 0.000 0.627 303 A CB -0.299 18.392 19.000 -0.515 0.000 0.815 303 A HN 0.236 nan 8.150 nan 0.000 0.443 304 M N -0.348 119.067 119.600 -0.308 0.000 2.086 304 M HA -0.095 4.385 4.480 0.000 0.000 0.261 304 M C 2.214 178.478 176.300 -0.060 0.000 1.067 304 M CA 2.062 57.312 55.300 -0.082 0.000 1.116 304 M CB -2.065 30.545 32.600 0.017 0.000 1.348 304 M HN 0.419 nan 8.290 nan 0.000 0.407 305 T N 1.316 115.808 114.554 -0.103 0.000 2.684 305 T HA -0.120 4.230 4.350 0.000 0.000 0.267 305 T C 1.904 176.555 174.700 -0.082 0.000 1.036 305 T CA 1.837 63.893 62.100 -0.073 0.000 1.148 305 T CB -0.415 68.399 68.868 -0.090 0.000 0.863 305 T HN 0.486 nan 8.240 nan 0.000 0.436 306 A N 1.260 123.973 122.820 -0.178 0.000 1.883 306 A HA -0.048 4.272 4.320 0.000 0.000 0.217 306 A C 1.978 179.531 177.584 -0.052 0.000 1.186 306 A CA 1.464 53.399 52.037 -0.169 0.000 0.624 306 A CB -1.029 17.796 19.000 -0.291 0.000 0.822 306 A HN 0.411 nan 8.150 nan 0.000 0.444 307 F N 0.163 120.095 119.950 -0.030 0.000 2.091 307 F HA -0.168 4.359 4.527 0.000 0.000 0.299 307 F C 2.623 178.426 175.800 0.005 0.000 1.103 307 F CA 1.409 59.406 58.000 -0.007 0.000 1.228 307 F CB -0.646 38.341 39.000 -0.021 0.000 0.984 307 F HN 0.131 nan 8.300 nan 0.000 0.477 308 R N -0.022 120.585 120.500 0.179 0.000 2.062 308 R HA -0.104 4.236 4.340 0.000 0.000 0.231 308 R C 2.344 178.690 176.300 0.076 0.000 1.136 308 R CA 1.106 57.270 56.100 0.106 0.000 0.948 308 R CB -0.936 29.407 30.300 0.071 0.000 0.845 308 R HN 0.257 nan 8.270 nan 0.000 0.430 309 R N 0.648 121.179 120.500 0.051 0.000 2.091 309 R HA -0.090 4.250 4.340 0.000 0.000 0.238 309 R C 1.954 178.285 176.300 0.051 0.000 1.136 309 R CA 1.631 57.752 56.100 0.034 0.000 0.959 309 R CB -0.215 30.089 30.300 0.006 0.000 0.856 309 R HN 0.209 nan 8.270 nan 0.000 0.437 310 A N -0.861 122.005 122.820 0.077 0.000 2.121 310 A HA 0.060 4.380 4.320 0.000 0.000 0.218 310 A C 1.512 179.153 177.584 0.094 0.000 1.154 310 A CA 1.455 53.547 52.037 0.092 0.000 0.679 310 A CB -0.153 18.929 19.000 0.136 0.000 0.795 310 A HN 0.639 nan 8.150 nan 0.000 0.458 311 G N -2.875 105.979 108.800 0.091 0.000 2.260 311 G HA2 0.220 4.180 3.960 0.000 0.000 0.179 311 G HA3 0.220 4.180 3.960 0.000 0.000 0.179 311 G C 0.368 175.313 174.900 0.074 0.000 1.002 311 G CA -0.006 45.140 45.100 0.077 0.000 0.677 311 G HN 1.454 nan 8.290 nan 0.000 0.486 312 A N 0.809 123.682 122.820 0.088 0.000 2.524 312 A HA 0.498 4.818 4.320 0.000 0.000 0.250 312 A C 1.093 178.704 177.584 0.045 0.000 1.078 312 A CA 1.039 53.111 52.037 0.057 0.000 0.761 312 A CB 0.177 19.210 19.000 0.054 0.000 1.012 312 A HN 0.279 nan 8.150 nan 0.000 0.500 313 D N 1.675 122.089 120.400 0.023 0.000 2.301 313 D HA 0.121 4.762 4.640 0.000 0.000 0.206 313 D C 0.209 176.513 176.300 0.006 0.000 0.979 313 D CA 1.117 55.128 54.000 0.020 0.000 0.874 313 D CB 0.303 41.111 40.800 0.013 0.000 0.968 313 D HN 0.591 nan 8.370 nan 0.000 0.510 314 I N 1.381 121.941 120.570 -0.016 0.000 2.509 314 I HA 0.337 4.507 4.170 0.000 0.000 0.293 314 I C -0.541 175.535 176.117 -0.067 0.000 1.020 314 I CA -0.677 60.600 61.300 -0.038 0.000 1.088 314 I CB 2.783 40.748 38.000 -0.059 0.000 1.267 314 I HN -0.315 nan 8.210 nan 0.000 0.430 315 I N 6.397 126.930 120.570 -0.061 0.000 2.436 315 I HA 0.436 4.606 4.170 0.000 0.000 0.289 315 I C -0.625 175.427 176.117 -0.109 0.000 1.010 315 I CA -0.559 60.684 61.300 -0.095 0.000 1.098 315 I CB 2.162 40.166 38.000 0.007 0.000 1.266 315 I HN 0.379 nan 8.210 nan 0.000 0.434 316 I N 5.240 125.686 120.570 -0.205 0.000 2.306 316 I HA 0.309 4.479 4.170 0.000 0.000 0.288 316 I C 0.040 176.009 176.117 -0.247 0.000 1.036 316 I CA 0.065 61.160 61.300 -0.342 0.000 1.221 316 I CB 1.470 39.034 38.000 -0.726 0.000 1.385 316 I HN 0.527 nan 8.210 nan 0.000 0.472 317 T N 4.121 118.622 114.554 -0.088 0.000 2.933 317 T HA 0.341 4.691 4.350 0.000 0.000 0.305 317 T C 0.457 175.222 174.700 0.108 0.000 1.092 317 T CA -0.327 61.852 62.100 0.132 0.000 1.008 317 T CB 0.792 69.942 68.868 0.470 0.000 1.102 317 T HN 0.359 nan 8.240 nan 0.000 0.469 318 Y N 2.260 122.758 120.300 0.329 0.000 2.497 318 Y HA 0.060 4.610 4.550 0.000 0.000 0.292 318 Y C 1.390 177.395 175.900 0.174 0.000 1.137 318 Y CA 0.860 59.065 58.100 0.174 0.000 1.285 318 Y CB -0.407 37.857 38.460 -0.327 0.000 0.991 318 Y HN 0.709 nan 8.280 nan 0.000 0.556 319 Y N -0.468 120.183 120.300 0.586 0.000 2.578 319 Y HA -0.101 4.449 4.550 0.000 0.000 0.297 319 Y C 2.178 178.132 175.900 0.090 0.000 1.176 319 Y CA 0.503 58.849 58.100 0.410 0.000 1.315 319 Y CB -0.890 37.846 38.460 0.460 0.000 1.031 319 Y HN 0.063 nan 8.280 nan 0.000 0.524 320 T N 0.765 115.372 114.554 0.090 0.000 2.737 320 T HA -0.177 4.173 4.350 0.000 0.000 0.269 320 T C -0.499 174.024 174.700 -0.294 0.000 1.040 320 T CA 1.703 63.730 62.100 -0.121 0.000 1.142 320 T CB -1.062 67.680 68.868 -0.210 0.000 0.861 320 T HN 0.259 nan 8.240 nan 0.000 0.456 321 P HA -0.034 nan 4.420 nan 0.000 0.216 321 P C 1.521 178.636 177.300 -0.309 0.000 1.153 321 P CA 1.100 63.975 63.100 -0.374 0.000 0.848 321 P CB -0.040 31.459 31.700 -0.334 0.000 0.787 322 Q N -0.979 118.623 119.800 -0.330 0.000 2.172 322 Q HA -0.032 4.308 4.340 0.000 0.000 0.200 322 Q C 2.129 177.617 176.000 -0.854 0.000 0.964 322 Q CA 1.023 56.376 55.803 -0.750 0.000 0.855 322 Q CB -0.943 27.115 28.738 -1.133 0.000 0.918 322 Q HN 0.215 nan 8.270 nan 0.000 0.444 323 L N -0.320 120.690 121.223 -0.356 0.000 2.046 323 L HA -0.193 4.147 4.340 0.000 0.000 0.208 323 L C 2.016 178.857 176.870 -0.047 0.000 1.077 323 L CA 0.966 55.782 54.840 -0.040 0.000 0.747 323 L CB -0.405 41.719 42.059 0.108 0.000 0.896 323 L HN 0.261 nan 8.230 nan 0.000 0.432 324 L N -0.738 120.415 121.223 -0.118 0.000 2.079 324 L HA -0.273 4.067 4.340 0.000 0.000 0.210 324 L C 2.635 179.458 176.870 -0.078 0.000 1.081 324 L CA 1.270 56.056 54.840 -0.089 0.000 0.752 324 L CB -0.383 41.600 42.059 -0.127 0.000 0.896 324 L HN 0.308 nan 8.230 nan 0.000 0.433 325 Q N -0.959 118.747 119.800 -0.156 0.000 2.137 325 Q HA -0.153 4.188 4.340 0.000 0.000 0.198 325 Q C 1.945 177.962 176.000 0.029 0.000 0.960 325 Q CA 1.202 56.942 55.803 -0.105 0.000 0.847 325 Q CB -0.106 28.526 28.738 -0.177 0.000 0.915 325 Q HN 0.372 nan 8.270 nan 0.000 0.448 326 W N -0.339 120.964 121.300 0.006 0.000 2.421 326 W HA -0.026 4.634 4.660 -0.000 0.000 0.270 326 W C 0.245 176.758 176.519 -0.010 0.000 1.233 326 W CA 0.379 57.722 57.345 -0.003 0.000 1.226 326 W CB -0.301 29.156 29.460 -0.005 0.000 1.121 326 W HN 0.148 nan 8.180 nan 0.000 0.579 327 L N 1.275 122.611 121.223 0.188 0.000 2.919 327 L HA 0.081 4.421 4.340 0.000 0.000 0.242 327 L C 0.405 177.314 176.870 0.066 0.000 1.366 327 L CA 0.589 55.490 54.840 0.103 0.000 1.212 327 L CB -1.730 40.368 42.059 0.066 0.000 1.604 327 L HN -0.337 nan 8.230 nan 0.000 0.433 328 K N 0.000 120.450 120.400 0.083 0.000 2.780 328 K HA 0.000 4.320 4.320 0.000 0.000 0.191 328 K CA 0.000 56.319 56.287 0.053 0.000 0.838 328 K CB 0.000 32.531 32.500 0.051 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543