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 1ynl_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQSPLS LPVSLGDQAS IScRPSSNGN TYLHWYLQKP GQSPKLLIYR DATA SEQUENCE VSNRFSGVPD RFSGSGSGTA FTLKISRVEA EDLGVYFcSQ GTHVPYTFGG DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.587 176.600 -0.022 0.000 1.382 1 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 2 L N 2.004 123.220 121.223 -0.012 0.000 2.283 2 L HA 0.328 4.668 4.340 -0.000 0.000 0.287 2 L C -0.765 176.112 176.870 0.012 0.000 1.073 2 L CA -0.639 54.196 54.840 -0.007 0.000 0.822 2 L CB 0.889 42.961 42.059 0.021 0.000 1.186 2 L HN 0.306 nan 8.230 nan 0.000 0.436 3 V N 6.283 126.205 119.914 0.014 0.000 2.509 3 V HA 0.299 4.419 4.120 -0.000 0.000 0.284 3 V C 0.353 176.468 176.094 0.035 0.000 1.047 3 V CA -0.461 61.854 62.300 0.026 0.000 0.952 3 V CB 1.551 33.389 31.823 0.024 0.000 0.988 3 V HN 0.640 nan 8.190 nan 0.000 0.469 4 M N 3.846 123.472 119.600 0.043 0.000 2.047 4 M HA 0.313 4.793 4.480 -0.000 0.000 0.342 4 M C -0.088 176.256 176.300 0.074 0.000 1.058 4 M CA -0.166 55.163 55.300 0.050 0.000 0.991 4 M CB 0.784 33.406 32.600 0.037 0.000 1.474 4 M HN 0.521 nan 8.290 nan 0.000 0.419 5 T N 3.409 118.012 114.554 0.082 0.000 2.727 5 T HA 0.319 4.669 4.350 -0.000 0.000 0.298 5 T C 0.079 174.852 174.700 0.122 0.000 0.942 5 T CA -0.250 61.904 62.100 0.090 0.000 0.997 5 T CB 0.822 69.734 68.868 0.075 0.000 0.917 5 T HN 0.520 nan 8.240 nan 0.000 0.487 6 Q N 2.728 122.612 119.800 0.140 0.000 2.282 6 Q HA 0.585 4.925 4.340 -0.000 0.000 0.260 6 Q C -0.746 175.353 176.000 0.164 0.000 0.964 6 Q CA -0.645 55.273 55.803 0.192 0.000 0.880 6 Q CB 0.915 29.799 28.738 0.243 0.000 1.286 6 Q HN 0.769 nan 8.270 nan 0.000 0.445 7 S N 3.290 119.091 115.700 0.169 0.000 2.569 7 S HA 0.735 5.204 4.470 -0.000 0.000 0.280 7 S C -2.803 171.867 174.600 0.118 0.000 1.111 7 S CA -1.377 56.896 58.200 0.122 0.000 0.887 7 S CB 1.971 65.226 63.200 0.091 0.000 1.095 7 S HN 0.500 nan 8.310 nan 0.000 0.476 8 P HA 0.344 nan 4.420 nan 0.000 0.276 8 P C 0.435 177.787 177.300 0.087 0.000 1.261 8 P CA -0.660 62.483 63.100 0.071 0.000 0.800 8 P CB 0.591 32.321 31.700 0.050 0.000 1.066 9 L N -0.286 120.975 121.223 0.063 0.000 2.093 9 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 9 L C 1.448 178.355 176.870 0.061 0.000 1.085 9 L CA 1.941 56.818 54.840 0.060 0.000 0.755 9 L CB -0.673 41.400 42.059 0.023 0.000 0.904 9 L HN 0.420 nan 8.230 nan 0.000 0.435 10 S N -0.832 114.895 115.700 0.046 0.000 2.557 10 S HA 0.566 5.036 4.470 -0.000 0.000 0.291 10 S C -1.302 173.336 174.600 0.064 0.000 1.116 10 S CA -0.627 57.603 58.200 0.049 0.000 0.992 10 S CB 1.086 64.285 63.200 -0.000 0.000 1.028 10 S HN -0.036 nan 8.310 nan 0.000 0.484 11 L N 6.745 128.022 121.223 0.090 0.000 2.417 11 L HA 0.619 4.959 4.340 -0.000 0.000 0.259 11 L C -2.766 174.166 176.870 0.104 0.000 1.023 11 L CA -1.926 52.960 54.840 0.078 0.000 0.901 11 L CB 1.253 43.344 42.059 0.053 0.000 1.227 11 L HN 0.395 nan 8.230 nan 0.000 0.454 12 P HA 0.369 nan 4.420 nan 0.000 0.276 12 P C -1.083 176.279 177.300 0.104 0.000 1.235 12 P CA -0.084 63.112 63.100 0.161 0.000 0.772 12 P CB 1.246 33.082 31.700 0.226 0.000 0.871 13 V N 0.024 119.992 119.914 0.090 0.000 3.078 13 V HA 0.674 4.794 4.120 -0.000 0.000 0.311 13 V C -0.473 175.642 176.094 0.036 0.000 1.138 13 V CA -0.832 61.496 62.300 0.048 0.000 1.007 13 V CB 2.166 34.004 31.823 0.026 0.000 1.045 13 V HN 0.286 nan 8.190 nan 0.000 0.432 14 S N 2.535 118.244 115.700 0.014 0.000 2.541 14 S HA 0.664 5.134 4.470 -0.000 0.000 0.283 14 S C -0.074 174.524 174.600 -0.002 0.000 1.196 14 S CA -0.616 57.586 58.200 0.003 0.000 1.062 14 S CB 1.068 64.265 63.200 -0.005 0.000 1.009 14 S HN 0.726 nan 8.310 nan 0.000 0.502 15 L N 2.383 123.605 121.223 -0.002 0.000 2.559 15 L HA 0.180 4.520 4.340 -0.000 0.000 0.282 15 L C 1.583 178.444 176.870 -0.016 0.000 1.232 15 L CA 0.808 55.644 54.840 -0.006 0.000 0.885 15 L CB -0.340 41.718 42.059 -0.002 0.000 1.131 15 L HN 1.097 nan 8.230 nan 0.000 0.498 16 G N 1.503 110.287 108.800 -0.027 0.000 2.234 16 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.235 16 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.235 16 G C 0.110 174.984 174.900 -0.043 0.000 0.997 16 G CA -0.186 44.893 45.100 -0.035 0.000 0.623 16 G HN 0.607 nan 8.290 nan 0.000 0.514 17 D N 0.929 121.305 120.400 -0.039 0.000 2.357 17 D HA 0.422 5.062 4.640 -0.000 0.000 0.242 17 D C 0.770 177.029 176.300 -0.069 0.000 1.153 17 D CA 0.050 54.024 54.000 -0.044 0.000 0.918 17 D CB 0.647 41.429 40.800 -0.030 0.000 1.181 17 D HN 0.537 nan 8.370 nan 0.000 0.435 18 Q N -0.099 119.658 119.800 -0.072 0.000 2.373 18 Q HA 0.455 4.795 4.340 -0.000 0.000 0.255 18 Q C -1.321 174.618 176.000 -0.101 0.000 0.980 18 Q CA -0.448 55.296 55.803 -0.097 0.000 0.882 18 Q CB 0.723 29.410 28.738 -0.084 0.000 1.249 18 Q HN 0.498 nan 8.270 nan 0.000 0.438 19 A N 2.361 125.095 122.820 -0.143 0.000 2.414 19 A HA 0.635 4.955 4.320 -0.000 0.000 0.306 19 A C -1.308 176.168 177.584 -0.180 0.000 1.054 19 A CA -0.541 51.407 52.037 -0.148 0.000 0.724 19 A CB 2.244 21.137 19.000 -0.178 0.000 1.267 19 A HN 0.565 nan 8.150 nan 0.000 0.418 20 S N 1.385 116.996 115.700 -0.149 0.000 2.557 20 S HA 0.777 5.247 4.470 -0.000 0.000 0.291 20 S C -1.116 173.401 174.600 -0.138 0.000 1.116 20 S CA -0.451 57.656 58.200 -0.155 0.000 0.992 20 S CB 0.423 63.566 63.200 -0.096 0.000 1.028 20 S HN 0.565 nan 8.310 nan 0.000 0.484 21 I N 2.957 123.413 120.570 -0.191 0.000 2.545 21 I HA 0.426 4.596 4.170 -0.000 0.000 0.292 21 I C -0.262 175.874 176.117 0.032 0.000 1.040 21 I CA -0.654 60.585 61.300 -0.102 0.000 1.068 21 I CB 2.301 40.180 38.000 -0.202 0.000 1.251 21 I HN 0.580 nan 8.210 nan 0.000 0.424 22 S N 4.998 120.815 115.700 0.194 0.000 2.475 22 S HA 0.539 5.009 4.470 -0.000 0.000 0.298 22 S C -1.049 173.806 174.600 0.424 0.000 1.119 22 S CA -0.417 57.954 58.200 0.286 0.000 1.085 22 S CB 1.368 64.667 63.200 0.164 0.000 1.028 22 S HN 0.752 nan 8.310 nan 0.000 0.489 23 c N 6.199 125.088 118.600 0.481 0.000 2.364 23 c HA 0.681 5.251 4.570 -0.000 0.000 0.324 23 c C -0.709 173.546 174.090 0.275 0.000 1.234 23 c CA -0.602 55.910 56.329 0.306 0.000 1.417 23 c CB 0.057 42.605 42.510 0.063 0.000 2.101 23 c HN 1.003 nan 8.230 nan 0.000 0.466 24 R N 6.341 126.955 120.500 0.191 0.000 2.371 24 R HA 0.395 4.735 4.340 -0.000 0.000 0.312 24 R C -2.668 173.713 176.300 0.135 0.000 0.980 24 R CA -1.337 54.866 56.100 0.171 0.000 0.867 24 R CB 1.788 32.156 30.300 0.113 0.000 1.163 24 R HN 0.616 nan 8.270 nan 0.000 0.492 25 P HA 0.008 nan 4.420 nan 0.000 0.274 25 P C 0.453 177.803 177.300 0.084 0.000 1.237 25 P CA -0.195 62.968 63.100 0.104 0.000 0.793 25 P CB 1.177 32.951 31.700 0.123 0.000 0.977 26 S N -0.072 115.658 115.700 0.050 0.000 2.496 26 S HA -0.037 4.433 4.470 -0.000 0.000 0.224 26 S C 1.352 175.963 174.600 0.017 0.000 0.996 26 S CA 1.090 59.307 58.200 0.030 0.000 0.927 26 S CB -0.718 62.490 63.200 0.013 0.000 0.774 26 S HN 0.624 nan 8.310 nan 0.000 0.524 27 S N 1.423 117.156 115.700 0.054 0.000 2.761 27 S HA 0.066 4.536 4.470 -0.000 0.000 0.273 27 S C 1.233 175.863 174.600 0.049 0.000 1.073 27 S CA 0.230 58.460 58.200 0.050 0.000 1.048 27 S CB -0.881 62.347 63.200 0.046 0.000 0.955 27 S HN 0.534 nan 8.310 nan 0.000 0.500 28 N N 2.297 121.035 118.700 0.065 0.000 2.521 28 N HA 0.274 5.014 4.740 -0.000 0.000 0.188 28 N C 1.411 176.944 175.510 0.037 0.000 1.146 28 N CA 1.330 54.416 53.050 0.061 0.000 0.893 28 N CB -0.421 38.120 38.487 0.090 0.000 0.975 28 N HN 0.873 nan 8.380 nan 0.000 0.451 29 G N -0.917 107.898 108.800 0.025 0.000 2.234 29 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.235 29 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.235 29 G C -0.224 174.645 174.900 -0.052 0.000 0.997 29 G CA -0.048 45.050 45.100 -0.004 0.000 0.623 29 G HN 0.475 nan 8.290 nan 0.000 0.514 30 N N 1.071 119.710 118.700 -0.102 0.000 2.503 30 N HA 0.487 5.227 4.740 -0.000 0.000 0.267 30 N C -0.334 174.966 175.510 -0.350 0.000 1.214 30 N CA 0.606 53.472 53.050 -0.307 0.000 0.959 30 N CB 0.993 39.118 38.487 -0.602 0.000 1.142 30 N HN 0.160 nan 8.380 nan 0.000 0.455 31 T N 2.299 116.626 114.554 -0.379 0.000 2.821 31 T HA 0.238 4.588 4.350 -0.000 0.000 0.307 31 T C -0.329 174.103 174.700 -0.446 0.000 1.034 31 T CA -0.305 61.627 62.100 -0.280 0.000 0.953 31 T CB -0.263 68.537 68.868 -0.113 0.000 0.968 31 T HN 0.240 nan 8.240 nan 0.000 0.462 32 Y N 3.864 123.985 120.300 -0.299 0.000 2.736 32 Y HA 0.364 4.914 4.550 -0.000 0.000 0.339 32 Y C 0.245 175.640 175.900 -0.842 0.000 1.301 32 Y CA -0.847 56.977 58.100 -0.461 0.000 1.676 32 Y CB 0.151 38.440 38.460 -0.285 0.000 1.725 32 Y HN 0.336 nan 8.280 nan 0.000 0.466 33 L N 4.368 125.052 121.223 -0.898 0.000 2.356 33 L HA 0.538 4.878 4.340 -0.000 0.000 0.277 33 L C -1.258 175.048 176.870 -0.941 0.000 0.996 33 L CA -0.329 53.940 54.840 -0.951 0.000 0.822 33 L CB 0.971 42.358 42.059 -1.121 0.000 1.256 33 L HN 0.448 nan 8.230 nan 0.000 0.413 34 H N 2.965 121.782 119.070 -0.422 0.000 2.865 34 H HA 0.412 4.968 4.556 -0.000 0.000 0.372 34 H C -1.613 173.343 175.328 -0.619 0.000 1.173 34 H CA -0.452 55.357 56.048 -0.399 0.000 1.147 34 H CB 1.643 31.226 29.762 -0.298 0.000 1.805 34 H HN 0.615 nan 8.280 nan 0.000 0.553 35 W N 0.831 121.909 121.300 -0.371 0.000 2.819 35 W HA 0.500 5.160 4.660 -0.000 0.000 0.337 35 W C -1.070 175.006 176.519 -0.737 0.000 1.077 35 W CA -0.486 56.651 57.345 -0.347 0.000 1.226 35 W CB 1.380 30.772 29.460 -0.113 0.000 1.419 35 W HN 0.383 nan 8.180 nan 0.000 0.502 36 Y N 2.045 122.292 120.300 -0.088 0.000 2.581 36 Y HA 0.678 5.228 4.550 -0.000 0.000 0.345 36 Y C -0.828 174.816 175.900 -0.428 0.000 1.036 36 Y CA -1.475 56.375 58.100 -0.417 0.000 1.042 36 Y CB 1.536 39.416 38.460 -0.967 0.000 1.289 36 Y HN 0.165 nan 8.280 nan 0.000 0.471 37 L N 2.195 123.279 121.223 -0.232 0.000 2.385 37 L HA 0.562 4.902 4.340 -0.000 0.000 0.273 37 L C -1.127 175.639 176.870 -0.173 0.000 0.990 37 L CA -0.641 53.952 54.840 -0.411 0.000 0.821 37 L CB 1.989 43.750 42.059 -0.497 0.000 1.279 37 L HN 0.757 nan 8.230 nan 0.000 0.412 38 Q N 4.235 123.984 119.800 -0.086 0.000 2.333 38 Q HA 0.450 4.790 4.340 -0.000 0.000 0.268 38 Q C -1.194 174.802 176.000 -0.007 0.000 1.007 38 Q CA -0.702 55.119 55.803 0.030 0.000 0.810 38 Q CB 1.465 30.307 28.738 0.174 0.000 1.264 38 Q HN 0.655 nan 8.270 nan 0.000 0.452 39 K N 3.807 124.205 120.400 -0.003 0.000 2.098 39 K HA 0.426 4.746 4.320 -0.000 0.000 0.261 39 K C -2.449 174.165 176.600 0.024 0.000 0.987 39 K CA -1.911 54.382 56.287 0.010 0.000 0.916 39 K CB 0.872 33.378 32.500 0.010 0.000 1.039 39 K HN 0.455 nan 8.250 nan 0.000 0.455 40 P HA -0.052 nan 4.420 nan 0.000 0.263 40 P C 0.361 177.676 177.300 0.025 0.000 1.195 40 P CA 0.815 63.935 63.100 0.034 0.000 0.762 40 P CB 0.316 32.041 31.700 0.041 0.000 0.799 41 G N 1.698 110.510 108.800 0.021 0.000 2.168 41 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.257 41 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.257 41 G C 0.018 174.926 174.900 0.012 0.000 0.997 41 G CA -0.110 44.999 45.100 0.015 0.000 0.708 41 G HN 0.584 nan 8.290 nan 0.000 0.520 42 Q N -0.400 119.408 119.800 0.014 0.000 2.359 42 Q HA 0.646 4.986 4.340 -0.000 0.000 0.275 42 Q C -0.024 175.984 176.000 0.013 0.000 1.082 42 Q CA -0.614 55.197 55.803 0.014 0.000 0.849 42 Q CB 1.680 30.428 28.738 0.017 0.000 1.377 42 Q HN 0.247 nan 8.270 nan 0.000 0.452 43 S N 1.780 117.489 115.700 0.015 0.000 2.603 43 S HA 0.309 4.779 4.470 -0.000 0.000 0.268 43 S C -2.278 172.345 174.600 0.039 0.000 1.317 43 S CA -0.974 57.235 58.200 0.016 0.000 1.012 43 S CB 0.150 63.357 63.200 0.013 0.000 0.926 43 S HN 0.361 nan 8.310 nan 0.000 0.539 44 P HA 0.153 nan 4.420 nan 0.000 0.268 44 P C -0.698 176.653 177.300 0.084 0.000 1.208 44 P CA -0.069 63.099 63.100 0.112 0.000 0.777 44 P CB 0.385 32.218 31.700 0.221 0.000 0.875 45 K N 1.669 122.116 120.400 0.079 0.000 2.378 45 K HA 0.382 4.702 4.320 -0.000 0.000 0.252 45 K C -0.612 176.048 176.600 0.100 0.000 0.931 45 K CA -1.164 55.175 56.287 0.087 0.000 0.794 45 K CB 1.967 34.499 32.500 0.053 0.000 1.181 45 K HN 0.298 nan 8.250 nan 0.000 0.425 46 L N 3.262 124.507 121.223 0.036 0.000 2.453 46 L HA 0.052 4.392 4.340 -0.000 0.000 0.272 46 L C 0.497 177.295 176.870 -0.121 0.000 1.182 46 L CA 0.649 55.355 54.840 -0.224 0.000 0.858 46 L CB 0.133 41.808 42.059 -0.640 0.000 1.120 46 L HN 0.721 nan 8.230 nan 0.000 0.474 47 L N 4.824 125.936 121.223 -0.186 0.000 2.541 47 L HA 0.328 4.668 4.340 -0.000 0.000 0.187 47 L C -0.141 176.751 176.870 0.038 0.000 1.098 47 L CA -0.065 54.719 54.840 -0.094 0.000 0.846 47 L CB 0.066 42.005 42.059 -0.199 0.000 1.151 47 L HN 0.411 nan 8.230 nan 0.000 0.492 48 I N 0.241 120.831 120.570 0.034 0.000 2.499 48 I HA 0.265 4.435 4.170 -0.000 0.000 0.288 48 I C -1.118 175.069 176.117 0.117 0.000 1.048 48 I CA -0.655 60.708 61.300 0.106 0.000 1.062 48 I CB 1.610 39.732 38.000 0.203 0.000 1.238 48 I HN 0.047 nan 8.210 nan 0.000 0.426 49 Y N 3.441 123.772 120.300 0.052 0.000 2.446 49 Y HA 0.681 5.231 4.550 -0.000 0.000 0.338 49 Y C 0.558 176.542 175.900 0.140 0.000 1.055 49 Y CA -1.527 56.654 58.100 0.134 0.000 1.101 49 Y CB 1.012 39.458 38.460 -0.023 0.000 1.221 49 Y HN 0.581 nan 8.280 nan 0.000 0.460 50 R N 2.595 123.262 120.500 0.280 0.000 3.092 50 R HA -0.221 4.119 4.340 -0.000 0.000 0.245 50 R C 0.077 176.305 176.300 -0.119 0.000 0.881 50 R CA 0.830 56.897 56.100 -0.054 0.000 0.614 50 R CB -1.746 28.543 30.300 -0.017 0.000 1.128 50 R HN 0.965 nan 8.270 nan 0.000 0.483 51 V N -3.383 116.464 119.914 -0.111 0.000 0.473 51 V HA -0.443 3.677 4.120 -0.000 0.000 0.092 51 V C 1.146 177.295 176.094 0.092 0.000 2.433 51 V CA 2.468 64.779 62.300 0.019 0.000 3.661 51 V CB -1.375 30.506 31.823 0.098 0.000 0.941 51 V HN 0.816 nan 8.190 nan 0.000 0.987 52 S N -1.465 114.223 115.700 -0.020 0.000 2.817 52 S HA 0.290 4.760 4.470 -0.000 0.000 0.262 52 S C 0.022 174.545 174.600 -0.128 0.000 1.051 52 S CA -0.016 58.167 58.200 -0.027 0.000 1.185 52 S CB 0.185 63.380 63.200 -0.009 0.000 1.152 52 S HN 0.667 nan 8.310 nan 0.000 0.653 53 N N 2.878 121.387 118.700 -0.318 0.000 2.426 53 N HA 0.233 4.973 4.740 -0.000 0.000 0.257 53 N C -0.666 174.610 175.510 -0.390 0.000 1.002 53 N CA -0.240 52.491 53.050 -0.531 0.000 0.942 53 N CB 1.503 39.248 38.487 -1.235 0.000 1.112 53 N HN 0.374 nan 8.380 nan 0.000 0.499 54 R N 2.510 122.946 120.500 -0.106 0.000 2.347 54 R HA 0.111 4.451 4.340 -0.000 0.000 0.304 54 R C -0.368 176.076 176.300 0.240 0.000 1.072 54 R CA -0.392 55.748 56.100 0.067 0.000 0.980 54 R CB 0.296 30.638 30.300 0.070 0.000 0.986 54 R HN 0.320 nan 8.270 nan 0.000 0.448 55 F N 3.105 123.146 119.950 0.151 0.000 2.459 55 F HA 0.091 4.617 4.527 -0.000 0.000 0.346 55 F C 0.399 176.260 175.800 0.101 0.000 1.128 55 F CA 0.097 58.222 58.000 0.208 0.000 1.268 55 F CB 1.117 40.196 39.000 0.131 0.000 1.161 55 F HN 0.490 nan 8.300 nan 0.000 0.583 56 S N 3.379 118.779 115.700 -0.499 0.000 2.575 56 S HA 0.344 4.814 4.470 -0.000 0.000 0.295 56 S C 1.044 175.335 174.600 -0.515 0.000 1.267 56 S CA 0.990 58.893 58.200 -0.495 0.000 1.074 56 S CB -0.550 62.348 63.200 -0.504 0.000 0.829 56 S HN 1.638 nan 8.310 nan 0.000 0.497 57 G N 2.980 111.644 108.800 -0.226 0.000 2.225 57 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.254 57 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.254 57 G C 0.149 175.016 174.900 -0.055 0.000 0.988 57 G CA 0.056 45.075 45.100 -0.136 0.000 0.625 57 G HN 0.984 nan 8.290 nan 0.000 0.527 58 V N 2.886 122.779 119.914 -0.034 0.000 2.555 58 V HA 0.384 4.504 4.120 -0.000 0.000 0.286 58 V C -1.146 175.010 176.094 0.104 0.000 1.044 58 V CA -1.050 61.262 62.300 0.020 0.000 1.026 58 V CB 1.114 32.951 31.823 0.024 0.000 0.981 58 V HN 0.161 nan 8.190 nan 0.000 0.480 59 P HA 0.002 nan 4.420 nan 0.000 0.266 59 P C 0.676 178.133 177.300 0.261 0.000 1.193 59 P CA 0.062 63.312 63.100 0.249 0.000 0.770 59 P CB 0.476 32.386 31.700 0.350 0.000 0.836 60 D N 2.018 122.497 120.400 0.131 0.000 2.263 60 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 60 D C 1.679 178.011 176.300 0.054 0.000 0.971 60 D CA 0.833 54.882 54.000 0.083 0.000 0.867 60 D CB 0.183 41.006 40.800 0.038 0.000 0.929 60 D HN 0.448 nan 8.370 nan 0.000 0.492 61 R N -0.669 119.835 120.500 0.007 0.000 2.285 61 R HA -0.036 4.304 4.340 -0.000 0.000 0.213 61 R C 0.420 176.565 176.300 -0.259 0.000 1.068 61 R CA 0.252 56.263 56.100 -0.148 0.000 1.004 61 R CB -0.491 29.663 30.300 -0.244 0.000 0.873 61 R HN -0.016 nan 8.270 nan 0.000 0.467 62 F N 2.090 122.024 119.950 -0.028 0.000 2.410 62 F HA 0.261 4.788 4.527 -0.000 0.000 0.348 62 F C 0.617 176.382 175.800 -0.059 0.000 1.106 62 F CA -0.117 57.853 58.000 -0.051 0.000 1.163 62 F CB 1.492 40.486 39.000 -0.011 0.000 1.129 62 F HN 0.093 nan 8.300 nan 0.000 0.516 63 S N 1.344 117.084 115.700 0.065 0.000 2.579 63 S HA 0.933 5.403 4.470 -0.000 0.000 0.272 63 S C -0.715 173.864 174.600 -0.034 0.000 1.141 63 S CA -0.786 57.425 58.200 0.018 0.000 0.843 63 S CB 1.770 64.962 63.200 -0.014 0.000 1.122 63 S HN 0.926 nan 8.310 nan 0.000 0.468 64 G N 0.090 108.892 108.800 0.002 0.000 2.574 64 G HA2 0.789 4.749 3.960 -0.000 0.000 0.299 64 G HA3 0.789 4.749 3.960 -0.000 0.000 0.299 64 G C -0.775 174.176 174.900 0.086 0.000 1.298 64 G CA -0.372 44.751 45.100 0.039 0.000 0.952 64 G HN 1.706 nan 8.290 nan 0.000 0.477 65 S N -1.122 114.666 115.700 0.148 0.000 2.643 65 S HA 0.962 5.432 4.470 -0.000 0.000 0.270 65 S C -0.100 174.621 174.600 0.202 0.000 1.166 65 S CA 0.183 58.462 58.200 0.131 0.000 0.815 65 S CB 1.631 64.859 63.200 0.046 0.000 1.139 65 S HN 2.674 nan 8.310 nan 0.000 0.472 66 G N -0.061 108.790 108.800 0.086 0.000 2.354 66 G HA2 0.495 4.455 3.960 -0.000 0.000 0.582 66 G HA3 0.495 4.455 3.960 -0.000 0.000 0.582 66 G C -0.602 174.127 174.900 -0.285 0.000 1.316 66 G CA 0.341 45.358 45.100 -0.139 0.000 0.995 66 G HN 2.451 nan 8.290 nan 0.000 0.573 67 S N -1.758 113.491 115.700 -0.751 0.000 2.636 67 S HA 0.912 5.381 4.470 -0.000 0.000 0.266 67 S C 1.165 175.432 174.600 -0.554 0.000 1.147 67 S CA 0.727 58.639 58.200 -0.480 0.000 0.815 67 S CB 1.077 64.185 63.200 -0.153 0.000 1.119 67 S HN 3.095 nan 8.310 nan 0.000 0.470 68 G N 1.459 110.150 108.800 -0.181 0.000 2.602 68 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.310 68 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.310 68 G C 0.634 175.511 174.900 -0.039 0.000 1.183 68 G CA 1.596 46.648 45.100 -0.080 0.000 0.979 68 G HN 2.360 nan 8.290 nan 0.000 0.545 69 T N -2.081 112.427 114.554 -0.077 0.000 3.266 69 T HA 0.752 5.102 4.350 -0.000 0.000 0.278 69 T C 0.061 174.737 174.700 -0.040 0.000 1.010 69 T CA 1.105 63.224 62.100 0.032 0.000 0.909 69 T CB 0.639 69.537 68.868 0.051 0.000 1.122 69 T HN 2.087 nan 8.240 nan 0.000 0.536 70 A N 1.198 123.829 122.820 -0.315 0.000 2.411 70 A HA 0.757 5.077 4.320 -0.000 0.000 0.285 70 A C -1.247 176.044 177.584 -0.488 0.000 1.129 70 A CA -0.732 51.167 52.037 -0.230 0.000 0.736 70 A CB 0.876 19.787 19.000 -0.147 0.000 1.186 70 A HN 0.395 nan 8.150 nan 0.000 0.445 71 F N 0.658 120.683 119.950 0.125 0.000 2.563 71 F HA 0.767 5.294 4.527 -0.000 0.000 0.316 71 F C 0.467 176.465 175.800 0.330 0.000 1.076 71 F CA -0.312 57.810 58.000 0.203 0.000 0.921 71 F CB 3.054 42.166 39.000 0.187 0.000 1.209 71 F HN 0.384 nan 8.300 nan 0.000 0.462 72 T N 3.169 118.000 114.554 0.462 0.000 2.971 72 T HA 0.449 4.799 4.350 -0.000 0.000 0.304 72 T C -1.566 173.093 174.700 -0.068 0.000 1.038 72 T CA -0.473 61.750 62.100 0.203 0.000 1.007 72 T CB 1.708 70.610 68.868 0.057 0.000 1.055 72 T HN 0.429 nan 8.240 nan 0.000 0.451 73 L N 3.363 124.230 121.223 -0.592 0.000 2.275 73 L HA 0.663 5.003 4.340 -0.000 0.000 0.288 73 L C -0.163 176.428 176.870 -0.464 0.000 1.046 73 L CA -0.167 54.145 54.840 -0.879 0.000 0.805 73 L CB 0.715 41.727 42.059 -1.744 0.000 1.193 73 L HN 0.529 nan 8.230 nan 0.000 0.426 74 K N 5.760 125.978 120.400 -0.303 0.000 2.270 74 K HA 0.602 4.922 4.320 -0.000 0.000 0.255 74 K C -1.458 174.983 176.600 -0.264 0.000 0.936 74 K CA -0.607 55.538 56.287 -0.237 0.000 0.809 74 K CB 1.172 33.578 32.500 -0.157 0.000 1.131 74 K HN 0.700 nan 8.250 nan 0.000 0.427 75 I N 3.835 124.213 120.570 -0.320 0.000 2.382 75 I HA 0.073 4.243 4.170 -0.000 0.000 0.286 75 I C 1.243 177.176 176.117 -0.307 0.000 1.002 75 I CA -0.514 60.514 61.300 -0.453 0.000 1.135 75 I CB 1.980 39.649 38.000 -0.551 0.000 1.288 75 I HN 0.792 nan 8.210 nan 0.000 0.448 76 S N 5.619 121.156 115.700 -0.272 0.000 2.383 76 S HA 0.057 4.527 4.470 -0.000 0.000 0.227 76 S C 0.904 175.414 174.600 -0.149 0.000 1.026 76 S CA 0.578 58.674 58.200 -0.173 0.000 0.981 76 S CB 0.034 63.154 63.200 -0.134 0.000 0.818 76 S HN 0.675 nan 8.310 nan 0.000 0.472 77 R N 0.528 120.924 120.500 -0.172 0.000 2.531 77 R HA 0.480 4.819 4.340 -0.000 0.000 0.293 77 R C -1.849 174.363 176.300 -0.146 0.000 1.124 77 R CA -0.432 55.591 56.100 -0.128 0.000 0.945 77 R CB 2.244 32.489 30.300 -0.092 0.000 1.195 77 R HN 0.068 nan 8.270 nan 0.000 0.433 78 V N 3.945 123.789 119.914 -0.116 0.000 2.521 78 V HA 0.061 4.181 4.120 -0.000 0.000 0.286 78 V C 0.488 176.558 176.094 -0.040 0.000 1.034 78 V CA 0.341 62.588 62.300 -0.088 0.000 1.045 78 V CB 0.721 32.515 31.823 -0.048 0.000 0.974 78 V HN 0.597 nan 8.190 nan 0.000 0.480 79 E N 2.951 123.141 120.200 -0.017 0.000 2.249 79 E HA 0.551 4.901 4.350 -0.000 0.000 0.263 79 E C 1.032 177.664 176.600 0.053 0.000 0.950 79 E CA -0.277 56.133 56.400 0.016 0.000 0.827 79 E CB 1.864 31.576 29.700 0.020 0.000 1.220 79 E HN 0.532 nan 8.360 nan 0.000 0.411 80 A N 1.164 124.012 122.820 0.047 0.000 1.978 80 A HA -0.206 4.113 4.320 -0.000 0.000 0.220 80 A C 1.530 179.161 177.584 0.078 0.000 1.170 80 A CA 1.648 53.718 52.037 0.055 0.000 0.636 80 A CB -0.343 18.679 19.000 0.036 0.000 0.810 80 A HN 0.481 nan 8.150 nan 0.000 0.448 81 E N 0.460 120.713 120.200 0.089 0.000 2.478 81 E HA -0.065 4.284 4.350 -0.000 0.000 0.198 81 E C 0.661 177.357 176.600 0.160 0.000 1.046 81 E CA 0.923 57.386 56.400 0.106 0.000 0.870 81 E CB -0.072 29.690 29.700 0.102 0.000 0.818 81 E HN 0.582 nan 8.360 nan 0.000 0.527 82 D N -0.436 120.087 120.400 0.205 0.000 2.354 82 D HA 0.041 4.681 4.640 -0.000 0.000 0.209 82 D C 0.238 176.727 176.300 0.316 0.000 1.015 82 D CA 0.056 54.264 54.000 0.347 0.000 0.867 82 D CB 0.209 41.216 40.800 0.346 0.000 0.933 82 D HN 0.188 nan 8.370 nan 0.000 0.520 83 L N 0.619 121.962 121.223 0.200 0.000 2.453 83 L HA 0.414 4.754 4.340 -0.000 0.000 0.272 83 L C 1.273 178.222 176.870 0.132 0.000 1.182 83 L CA 0.282 55.233 54.840 0.185 0.000 0.858 83 L CB 0.642 42.778 42.059 0.128 0.000 1.120 83 L HN 0.087 nan 8.230 nan 0.000 0.474 84 G N 2.050 110.937 108.800 0.145 0.000 2.356 84 G HA2 0.199 4.159 3.960 -0.000 0.000 0.266 84 G HA3 0.199 4.159 3.960 -0.000 0.000 0.266 84 G C -1.781 173.160 174.900 0.069 0.000 1.312 84 G CA -0.780 44.353 45.100 0.055 0.000 0.922 84 G HN 0.310 nan 8.290 nan 0.000 0.480 85 V N 1.053 120.971 119.914 0.006 0.000 2.384 85 V HA 0.575 4.695 4.120 -0.000 0.000 0.287 85 V C -0.917 175.212 176.094 0.058 0.000 1.020 85 V CA -0.571 61.803 62.300 0.123 0.000 0.850 85 V CB 0.845 32.764 31.823 0.159 0.000 0.987 85 V HN 0.547 nan 8.190 nan 0.000 0.436 86 Y N 5.665 126.126 120.300 0.269 0.000 2.334 86 Y HA 0.710 5.260 4.550 -0.000 0.000 0.328 86 Y C 0.025 176.209 175.900 0.472 0.000 1.130 86 Y CA -0.567 57.706 58.100 0.288 0.000 1.163 86 Y CB 1.387 39.995 38.460 0.247 0.000 1.207 86 Y HN 0.672 nan 8.280 nan 0.000 0.471 87 F N 0.259 120.525 119.950 0.526 0.000 2.626 87 F HA 0.761 5.288 4.527 -0.000 0.000 0.311 87 F C -0.923 175.170 175.800 0.489 0.000 1.088 87 F CA -2.010 56.268 58.000 0.462 0.000 0.949 87 F CB 0.296 39.469 39.000 0.289 0.000 1.322 87 F HN 0.550 nan 8.300 nan 0.000 0.461 88 c N 0.759 119.555 118.600 0.326 0.000 2.358 88 c HA 0.937 5.507 4.570 -0.000 0.000 0.354 88 c C 0.086 174.329 174.090 0.255 0.000 1.183 88 c CA -0.213 55.998 56.329 -0.197 0.000 2.150 88 c CB 0.746 42.713 42.510 -0.904 0.000 2.361 88 c HN 1.167 nan 8.230 nan 0.000 0.535 89 S N 1.103 116.883 115.700 0.134 0.000 2.570 89 S HA 0.743 5.212 4.470 -0.000 0.000 0.286 89 S C -1.165 173.310 174.600 -0.209 0.000 1.099 89 S CA -0.474 57.724 58.200 -0.002 0.000 0.913 89 S CB 1.686 64.926 63.200 0.067 0.000 1.085 89 S HN 1.128 nan 8.310 nan 0.000 0.480 90 Q N 0.632 120.272 119.800 -0.267 0.000 2.309 90 Q HA 0.753 5.093 4.340 -0.000 0.000 0.264 90 Q C 0.167 175.983 176.000 -0.306 0.000 1.008 90 Q CA -0.620 55.015 55.803 -0.280 0.000 0.853 90 Q CB 1.340 29.967 28.738 -0.186 0.000 1.314 90 Q HN 0.886 nan 8.270 nan 0.000 0.448 91 G N 1.049 109.622 108.800 -0.378 0.000 3.863 91 G HA2 0.129 4.089 3.960 -0.000 0.000 0.290 91 G HA3 0.129 4.089 3.960 -0.000 0.000 0.290 91 G C 0.205 174.676 174.900 -0.716 0.000 1.018 91 G CA 0.002 44.597 45.100 -0.841 0.000 0.824 91 G HN 0.643 nan 8.290 nan 0.000 0.507 92 T N 0.344 114.689 114.554 -0.348 0.000 2.894 92 T HA 0.085 4.435 4.350 -0.000 0.000 0.258 92 T C 0.476 174.953 174.700 -0.373 0.000 1.043 92 T CA 0.645 62.522 62.100 -0.370 0.000 1.141 92 T CB -0.027 68.573 68.868 -0.446 0.000 0.873 92 T HN 0.288 nan 8.240 nan 0.000 0.449 93 H N 0.846 119.969 119.070 0.089 0.000 2.539 93 H HA 0.450 5.006 4.556 -0.000 0.000 0.332 93 H C -0.665 174.760 175.328 0.162 0.000 1.031 93 H CA -0.725 55.387 56.048 0.106 0.000 1.206 93 H CB 1.138 30.930 29.762 0.050 0.000 1.446 93 H HN -0.030 nan 8.280 nan 0.000 0.496 94 V N 6.417 126.427 119.914 0.160 0.000 2.521 94 V HA 0.058 4.178 4.120 -0.000 0.000 0.286 94 V C -1.421 174.660 176.094 -0.023 0.000 1.034 94 V CA -0.946 61.310 62.300 -0.073 0.000 1.045 94 V CB 0.356 32.081 31.823 -0.164 0.000 0.974 94 V HN 0.654 nan 8.190 nan 0.000 0.480 95 P HA 0.338 nan 4.420 nan 0.000 0.284 95 P C -1.079 176.202 177.300 -0.033 0.000 1.253 95 P CA -0.616 62.395 63.100 -0.149 0.000 0.800 95 P CB 0.583 32.225 31.700 -0.096 0.000 0.961 96 Y N 0.707 120.949 120.300 -0.095 0.000 2.578 96 Y HA 0.317 4.866 4.550 -0.000 0.000 0.339 96 Y C 1.574 177.321 175.900 -0.255 0.000 1.231 96 Y CA -0.193 57.796 58.100 -0.185 0.000 1.461 96 Y CB -0.266 38.056 38.460 -0.229 0.000 1.323 96 Y HN 0.381 nan 8.280 nan 0.000 0.590 97 T N -0.414 114.035 114.554 -0.174 0.000 2.896 97 T HA 0.796 5.146 4.350 -0.000 0.000 0.297 97 T C -1.151 173.313 174.700 -0.393 0.000 1.108 97 T CA -0.962 61.018 62.100 -0.200 0.000 1.004 97 T CB 1.543 70.391 68.868 -0.034 0.000 1.159 97 T HN 0.197 nan 8.240 nan 0.000 0.499 98 F N 0.061 120.029 119.950 0.030 0.000 2.546 98 F HA 0.706 5.233 4.527 0.000 0.000 0.320 98 F C 1.138 176.961 175.800 0.038 0.000 1.076 98 F CA -0.683 57.341 58.000 0.040 0.000 0.928 98 F CB 1.814 40.762 39.000 -0.087 0.000 1.189 98 F HN 1.024 nan 8.300 nan 0.000 0.465 99 G N 0.094 109.070 108.800 0.294 0.000 2.634 99 G HA2 0.377 4.337 3.960 -0.000 0.000 0.255 99 G HA3 0.377 4.337 3.960 -0.000 0.000 0.255 99 G C 0.909 175.925 174.900 0.193 0.000 1.205 99 G CA -0.222 45.007 45.100 0.215 0.000 0.884 99 G HN 0.958 nan 8.290 nan 0.000 0.549 100 G N -1.245 107.642 108.800 0.144 0.000 2.920 100 G HA2 0.497 4.457 3.960 -0.000 0.000 0.208 100 G HA3 0.497 4.457 3.960 -0.000 0.000 0.208 100 G C 0.924 175.887 174.900 0.105 0.000 1.159 100 G CA 0.873 46.025 45.100 0.087 0.000 0.784 100 G HN 1.924 nan 8.290 nan 0.000 0.535 101 G N -1.691 107.235 108.800 0.211 0.000 2.650 101 G HA2 0.179 4.139 3.960 -0.000 0.000 0.686 101 G HA3 0.179 4.139 3.960 -0.000 0.000 0.686 101 G C -0.654 174.397 174.900 0.252 0.000 1.205 101 G CA -0.416 44.847 45.100 0.271 0.000 0.781 101 G HN 0.585 nan 8.290 nan 0.000 0.648 102 T N 1.623 116.368 114.554 0.318 0.000 2.881 102 T HA 0.510 4.860 4.350 -0.000 0.000 0.291 102 T C 0.105 174.979 174.700 0.289 0.000 0.990 102 T CA -0.627 61.633 62.100 0.268 0.000 0.976 102 T CB 1.650 70.683 68.868 0.275 0.000 0.970 102 T HN 0.700 nan 8.240 nan 0.000 0.438 103 K N 3.704 124.226 120.400 0.203 0.000 2.284 103 K HA 0.387 4.707 4.320 -0.000 0.000 0.287 103 K C -0.593 176.140 176.600 0.221 0.000 1.081 103 K CA -0.737 55.673 56.287 0.205 0.000 0.910 103 K CB 0.343 32.928 32.500 0.140 0.000 1.088 103 K HN 0.349 nan 8.250 nan 0.000 0.478 104 L N 5.669 127.068 121.223 0.293 0.000 2.278 104 L HA 0.208 4.548 4.340 -0.000 0.000 0.287 104 L C -0.632 176.369 176.870 0.218 0.000 1.072 104 L CA 0.626 55.617 54.840 0.252 0.000 0.819 104 L CB 0.379 42.653 42.059 0.359 0.000 1.176 104 L HN 0.773 nan 8.230 nan 0.000 0.435 105 E N 4.028 124.343 120.200 0.192 0.000 2.456 105 E HA 0.532 4.882 4.350 -0.000 0.000 0.276 105 E C -1.395 175.311 176.600 0.177 0.000 0.981 105 E CA -1.067 55.456 56.400 0.205 0.000 0.814 105 E CB 1.114 30.990 29.700 0.293 0.000 1.382 105 E HN 0.416 nan 8.360 nan 0.000 0.459 106 L N 1.278 122.593 121.223 0.154 0.000 2.305 106 L HA 0.372 4.712 4.340 -0.000 0.000 0.281 106 L C 0.320 177.241 176.870 0.086 0.000 1.085 106 L CA -0.924 53.967 54.840 0.085 0.000 0.813 106 L CB 0.824 42.895 42.059 0.021 0.000 1.157 106 L HN 0.406 nan 8.230 nan 0.000 0.436 107 K N 3.731 124.159 120.400 0.046 0.000 2.249 107 K HA 0.402 4.722 4.320 -0.000 0.000 0.280 107 K C -0.412 176.073 176.600 -0.192 0.000 1.033 107 K CA -0.307 55.991 56.287 0.019 0.000 0.946 107 K CB 1.367 33.909 32.500 0.069 0.000 1.005 107 K HN 0.705 nan 8.250 nan 0.000 0.469 108 R N 0.652 120.862 120.500 -0.483 0.000 2.810 108 R HA 0.648 4.988 4.340 -0.000 0.000 0.266 108 R C -1.191 174.926 176.300 -0.304 0.000 1.061 108 R CA -0.871 54.979 56.100 -0.417 0.000 0.943 108 R CB 0.146 30.144 30.300 -0.504 0.000 1.237 108 R HN 0.373 nan 8.270 nan 0.000 0.459 109 A N 0.871 123.608 122.820 -0.140 0.000 2.462 109 A HA 0.265 4.585 4.320 -0.000 0.000 0.243 109 A C -0.646 177.008 177.584 0.116 0.000 1.076 109 A CA -0.214 51.827 52.037 0.006 0.000 0.773 109 A CB -0.231 18.780 19.000 0.018 0.000 1.010 109 A HN 0.646 nan 8.150 nan 0.000 0.493 110 D N 0.586 121.129 120.400 0.239 0.000 2.443 110 D HA 0.418 5.058 4.640 -0.000 0.000 0.239 110 D C 0.114 176.586 176.300 0.287 0.000 1.136 110 D CA 1.355 55.574 54.000 0.365 0.000 0.879 110 D CB 0.929 41.892 40.800 0.271 0.000 1.195 110 D HN 0.719 nan 8.370 nan 0.000 0.443 111 A N 1.107 124.150 122.820 0.371 0.000 2.381 111 A HA 0.652 4.972 4.320 -0.000 0.000 0.299 111 A C -0.265 177.486 177.584 0.278 0.000 1.049 111 A CA -0.726 51.473 52.037 0.270 0.000 0.715 111 A CB 1.352 20.487 19.000 0.225 0.000 1.222 111 A HN 0.552 nan 8.150 nan 0.000 0.428 112 A N 4.153 127.086 122.820 0.188 0.000 2.462 112 A HA 0.646 4.966 4.320 -0.000 0.000 0.243 112 A C -2.156 175.466 177.584 0.064 0.000 1.076 112 A CA -1.026 51.080 52.037 0.114 0.000 0.773 112 A CB -0.438 18.620 19.000 0.098 0.000 1.010 112 A HN 0.598 nan 8.150 nan 0.000 0.493 113 P HA 0.173 nan 4.420 nan 0.000 0.272 113 P C -0.397 176.937 177.300 0.057 0.000 1.223 113 P CA 0.028 63.164 63.100 0.060 0.000 0.784 113 P CB 0.455 32.095 31.700 -0.101 0.000 0.923 114 T N 1.748 116.361 114.554 0.097 0.000 2.727 114 T HA 0.291 4.640 4.350 -0.000 0.000 0.298 114 T C 0.058 174.807 174.700 0.082 0.000 0.942 114 T CA -0.218 61.927 62.100 0.075 0.000 0.997 114 T CB 0.041 68.957 68.868 0.080 0.000 0.917 114 T HN 0.073 nan 8.240 nan 0.000 0.487 115 V N 3.853 123.790 119.914 0.038 0.000 2.370 115 V HA 0.514 4.634 4.120 -0.000 0.000 0.283 115 V C 0.050 176.143 176.094 -0.001 0.000 1.023 115 V CA -0.665 61.645 62.300 0.016 0.000 0.857 115 V CB 1.695 33.490 31.823 -0.047 0.000 0.985 115 V HN 0.882 nan 8.190 nan 0.000 0.443 116 S N 5.455 121.166 115.700 0.019 0.000 2.605 116 S HA 0.648 5.118 4.470 -0.000 0.000 0.308 116 S C -0.567 173.854 174.600 -0.298 0.000 1.113 116 S CA -0.357 57.765 58.200 -0.129 0.000 1.049 116 S CB 1.624 64.841 63.200 0.028 0.000 1.001 116 S HN 0.673 nan 8.310 nan 0.000 0.480 117 I N 3.328 123.641 120.570 -0.428 0.000 2.493 117 I HA 0.641 4.811 4.170 -0.000 0.000 0.298 117 I C -1.777 173.996 176.117 -0.573 0.000 0.998 117 I CA -1.071 60.070 61.300 -0.264 0.000 1.137 117 I CB 0.899 38.927 38.000 0.047 0.000 1.310 117 I HN 0.534 nan 8.210 nan 0.000 0.445 118 F N 6.673 126.659 119.950 0.061 0.000 2.539 118 F HA 0.527 5.053 4.527 -0.000 0.000 0.318 118 F C -2.313 173.404 175.800 -0.137 0.000 1.135 118 F CA -2.205 55.747 58.000 -0.080 0.000 0.915 118 F CB 1.272 40.202 39.000 -0.117 0.000 1.176 118 F HN 0.260 nan 8.300 nan 0.000 0.440 119 P HA 0.182 nan 4.420 nan 0.000 0.273 119 P C -2.574 174.585 177.300 -0.236 0.000 1.250 119 P CA -1.129 61.698 63.100 -0.455 0.000 0.793 119 P CB -0.062 31.155 31.700 -0.805 0.000 1.011 120 P HA -0.025 nan 4.420 nan 0.000 0.264 120 P C 0.109 177.279 177.300 -0.217 0.000 1.183 120 P CA 0.457 63.355 63.100 -0.336 0.000 0.763 120 P CB 0.095 31.451 31.700 -0.574 0.000 0.807 121 S N 1.882 117.485 115.700 -0.162 0.000 2.558 121 S HA -0.008 4.462 4.470 -0.000 0.000 0.291 121 S C 1.628 176.169 174.600 -0.099 0.000 1.306 121 S CA 0.278 58.410 58.200 -0.114 0.000 1.056 121 S CB -0.014 63.125 63.200 -0.102 0.000 0.836 121 S HN 0.527 nan 8.310 nan 0.000 0.504 122 S N 3.999 119.659 115.700 -0.067 0.000 2.370 122 S HA -0.193 4.277 4.470 -0.000 0.000 0.226 122 S C 1.411 175.983 174.600 -0.046 0.000 1.033 122 S CA 1.542 59.715 58.200 -0.046 0.000 1.011 122 S CB -0.745 62.439 63.200 -0.028 0.000 0.852 122 S HN 0.832 nan 8.310 nan 0.000 0.457 123 E N 1.543 121.714 120.200 -0.048 0.000 2.097 123 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 123 E C 2.254 178.822 176.600 -0.052 0.000 1.000 123 E CA 1.653 58.026 56.400 -0.045 0.000 0.804 123 E CB -0.382 29.291 29.700 -0.045 0.000 0.740 123 E HN 0.769 nan 8.360 nan 0.000 0.454 124 Q N 0.066 119.823 119.800 -0.071 0.000 2.083 124 Q HA -0.091 4.249 4.340 -0.000 0.000 0.198 124 Q C 2.145 178.099 176.000 -0.077 0.000 0.969 124 Q CA 0.866 56.620 55.803 -0.081 0.000 0.838 124 Q CB -0.014 28.657 28.738 -0.111 0.000 0.900 124 Q HN 0.296 nan 8.270 nan 0.000 0.436 125 L N 0.111 121.284 121.223 -0.084 0.000 2.083 125 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 125 L C 2.421 179.274 176.870 -0.028 0.000 1.083 125 L CA 1.427 56.231 54.840 -0.060 0.000 0.752 125 L CB -0.596 41.435 42.059 -0.046 0.000 0.899 125 L HN 0.243 nan 8.230 nan 0.000 0.433 126 T N -0.726 113.812 114.554 -0.027 0.000 2.760 126 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 126 T C 1.843 176.533 174.700 -0.018 0.000 1.047 126 T CA 1.748 63.838 62.100 -0.018 0.000 1.139 126 T CB -0.266 68.591 68.868 -0.018 0.000 0.855 126 T HN 0.557 nan 8.240 nan 0.000 0.471 127 S N -0.099 115.585 115.700 -0.026 0.000 2.575 127 S HA 0.423 4.893 4.470 -0.000 0.000 0.215 127 S C 1.709 176.296 174.600 -0.021 0.000 0.966 127 S CA 0.400 58.586 58.200 -0.024 0.000 0.911 127 S CB 0.058 63.241 63.200 -0.029 0.000 0.780 127 S HN 0.709 nan 8.310 nan 0.000 0.514 128 G N 0.036 108.824 108.800 -0.020 0.000 2.157 128 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.248 128 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.248 128 G C 0.308 175.195 174.900 -0.021 0.000 0.979 128 G CA -0.243 44.851 45.100 -0.011 0.000 0.650 128 G HN 1.108 nan 8.290 nan 0.000 0.529 129 G N -0.985 107.788 108.800 -0.045 0.000 2.471 129 G HA2 0.864 4.824 3.960 -0.000 0.000 0.332 129 G HA3 0.864 4.824 3.960 -0.000 0.000 0.332 129 G C -0.303 174.524 174.900 -0.122 0.000 1.176 129 G CA -0.119 44.940 45.100 -0.068 0.000 0.949 129 G HN 1.678 nan 8.290 nan 0.000 0.488 130 A N 0.623 123.347 122.820 -0.160 0.000 2.679 130 A HA 0.658 4.978 4.320 -0.000 0.000 0.288 130 A C -0.335 177.074 177.584 -0.291 0.000 1.160 130 A CA -0.441 51.411 52.037 -0.307 0.000 0.763 130 A CB 0.938 19.696 19.000 -0.403 0.000 1.270 130 A HN 0.666 nan 8.150 nan 0.000 0.417 131 S N 1.067 116.604 115.700 -0.271 0.000 2.433 131 S HA 0.549 5.019 4.470 -0.000 0.000 0.310 131 S C -0.037 174.419 174.600 -0.240 0.000 1.097 131 S CA -0.474 57.587 58.200 -0.232 0.000 1.103 131 S CB 1.378 64.479 63.200 -0.166 0.000 0.992 131 S HN 0.613 nan 8.310 nan 0.000 0.469 132 V N 4.239 124.001 119.914 -0.252 0.000 2.394 132 V HA 0.444 4.564 4.120 -0.000 0.000 0.282 132 V C -0.099 175.988 176.094 -0.011 0.000 1.031 132 V CA -0.621 61.613 62.300 -0.109 0.000 0.881 132 V CB 1.291 33.046 31.823 -0.112 0.000 0.982 132 V HN 0.641 nan 8.190 nan 0.000 0.451 133 V N 3.910 123.917 119.914 0.156 0.000 2.513 133 V HA 0.435 4.555 4.120 -0.000 0.000 0.299 133 V C -0.226 176.020 176.094 0.254 0.000 1.035 133 V CA -0.482 61.897 62.300 0.133 0.000 0.889 133 V CB 1.855 33.599 31.823 -0.132 0.000 0.988 133 V HN 1.000 nan 8.190 nan 0.000 0.440 134 c N 6.245 124.964 118.600 0.200 0.000 2.322 134 c HA 0.703 5.273 4.570 -0.000 0.000 0.324 134 c C -0.631 173.447 174.090 -0.020 0.000 1.249 134 c CA -0.726 55.630 56.329 0.046 0.000 1.453 134 c CB -0.428 42.037 42.510 -0.075 0.000 2.145 134 c HN 0.659 nan 8.230 nan 0.000 0.466 135 F N 5.723 125.786 119.950 0.189 0.000 2.394 135 F HA 0.669 5.196 4.527 -0.000 0.000 0.340 135 F C 0.050 175.893 175.800 0.070 0.000 1.105 135 F CA -0.893 57.188 58.000 0.135 0.000 1.124 135 F CB 1.087 40.202 39.000 0.193 0.000 1.145 135 F HN 0.269 nan 8.300 nan 0.000 0.505 136 L N 4.493 125.884 121.223 0.280 0.000 2.388 136 L HA 0.415 4.755 4.340 -0.000 0.000 0.267 136 L C -0.678 176.405 176.870 0.355 0.000 0.995 136 L CA -0.369 54.587 54.840 0.192 0.000 0.864 136 L CB 0.858 42.925 42.059 0.012 0.000 1.216 136 L HN 0.417 nan 8.230 nan 0.000 0.430 137 N N 1.892 120.759 118.700 0.279 0.000 2.361 137 N HA 0.404 5.144 4.740 -0.000 0.000 0.302 137 N C -0.276 175.341 175.510 0.178 0.000 1.074 137 N CA -0.800 52.367 53.050 0.195 0.000 0.850 137 N CB 1.418 39.958 38.487 0.089 0.000 1.228 137 N HN 0.432 nan 8.380 nan 0.000 0.491 138 N N -0.268 118.452 118.700 0.033 0.000 2.727 138 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 138 N C -1.240 174.323 175.510 0.089 0.000 1.040 138 N CA 0.612 53.660 53.050 -0.003 0.000 0.712 138 N CB -1.607 36.892 38.487 0.019 0.000 0.912 138 N HN 0.476 nan 8.380 nan 0.000 0.545 139 F N -1.862 118.150 119.950 0.103 0.000 2.497 139 F HA 0.839 5.366 4.527 -0.000 0.000 0.331 139 F C -0.146 175.846 175.800 0.321 0.000 1.060 139 F CA -1.427 56.619 58.000 0.077 0.000 0.989 139 F CB 1.159 40.025 39.000 -0.224 0.000 1.245 139 F HN 0.022 nan 8.300 nan 0.000 0.486 140 Y N 2.079 122.663 120.300 0.474 0.000 2.480 140 Y HA 0.489 5.039 4.550 -0.000 0.000 0.329 140 Y C -2.929 173.305 175.900 0.557 0.000 1.127 140 Y CA -2.364 56.032 58.100 0.494 0.000 1.037 140 Y CB 2.383 41.014 38.460 0.286 0.000 1.320 140 Y HN 0.524 nan 8.280 nan 0.000 0.446 141 P HA 0.112 nan 4.420 nan 0.000 0.277 141 P C -0.304 176.968 177.300 -0.047 0.000 1.276 141 P CA -0.080 62.562 63.100 -0.764 0.000 0.788 141 P CB 0.988 32.330 31.700 -0.596 0.000 1.114 142 K N -0.924 119.271 120.400 -0.342 0.000 2.211 142 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 142 K C 0.389 177.051 176.600 0.104 0.000 1.050 142 K CA 0.863 56.938 56.287 -0.353 0.000 0.945 142 K CB -0.510 31.300 32.500 -1.150 0.000 0.732 142 K HN 0.192 nan 8.250 nan 0.000 0.451 143 D N 1.454 121.848 120.400 -0.009 0.000 2.401 143 D HA 0.194 4.834 4.640 -0.000 0.000 0.254 143 D C -0.754 175.628 176.300 0.136 0.000 1.192 143 D CA 0.442 54.447 54.000 0.008 0.000 0.885 143 D CB 0.481 41.235 40.800 -0.077 0.000 1.147 143 D HN 0.279 nan 8.370 nan 0.000 0.478 144 I N 2.721 123.386 120.570 0.158 0.000 2.918 144 I HA 0.261 4.431 4.170 -0.000 0.000 0.301 144 I C -1.518 174.676 176.117 0.127 0.000 1.312 144 I CA -0.810 60.549 61.300 0.099 0.000 1.007 144 I CB 2.326 40.221 38.000 -0.175 0.000 1.281 144 I HN 0.202 nan 8.210 nan 0.000 0.440 145 N N 4.326 123.053 118.700 0.045 0.000 2.249 145 N HA 0.667 5.407 4.740 -0.000 0.000 0.296 145 N C -2.062 173.438 175.510 -0.016 0.000 1.051 145 N CA -0.381 52.702 53.050 0.056 0.000 0.815 145 N CB 2.282 40.790 38.487 0.034 0.000 1.487 145 N HN 0.247 nan 8.380 nan 0.000 0.475 146 V N 2.818 122.725 119.914 -0.011 0.000 2.495 146 V HA 0.485 4.604 4.120 -0.000 0.000 0.298 146 V C -0.313 175.722 176.094 -0.098 0.000 1.031 146 V CA -0.766 61.461 62.300 -0.121 0.000 0.871 146 V CB 1.487 33.214 31.823 -0.161 0.000 0.988 146 V HN 0.678 nan 8.190 nan 0.000 0.432 147 K N 3.742 124.034 120.400 -0.179 0.000 2.345 147 K HA 0.458 4.778 4.320 -0.000 0.000 0.255 147 K C -1.730 174.741 176.600 -0.215 0.000 0.934 147 K CA -0.565 55.661 56.287 -0.102 0.000 0.801 147 K CB 1.443 33.907 32.500 -0.060 0.000 1.137 147 K HN 0.603 nan 8.250 nan 0.000 0.424 148 W N 3.365 124.654 121.300 -0.017 0.000 2.438 148 W HA 0.399 5.059 4.660 -0.000 0.000 0.324 148 W C -0.186 176.302 176.519 -0.050 0.000 1.119 148 W CA -0.464 56.867 57.345 -0.023 0.000 1.221 148 W CB 1.434 30.893 29.460 -0.000 0.000 1.253 148 W HN 0.318 nan 8.180 nan 0.000 0.555 149 K N 3.470 123.970 120.400 0.166 0.000 2.371 149 K HA 0.622 4.941 4.320 -0.000 0.000 0.251 149 K C -1.065 175.496 176.600 -0.065 0.000 0.934 149 K CA -0.835 55.466 56.287 0.023 0.000 0.798 149 K CB 2.208 34.682 32.500 -0.043 0.000 1.204 149 K HN 0.325 nan 8.250 nan 0.000 0.427 150 I N 2.364 122.818 120.570 -0.192 0.000 2.389 150 I HA 0.127 4.297 4.170 -0.000 0.000 0.288 150 I C -0.549 175.342 176.117 -0.377 0.000 0.999 150 I CA -0.578 60.450 61.300 -0.453 0.000 1.129 150 I CB 1.698 39.359 38.000 -0.565 0.000 1.288 150 I HN 0.655 nan 8.210 nan 0.000 0.444 151 D N 5.560 125.739 120.400 -0.368 0.000 2.692 151 D HA -0.208 4.432 4.640 -0.000 0.000 0.233 151 D C 1.216 177.435 176.300 -0.136 0.000 1.172 151 D CA 1.689 55.570 54.000 -0.199 0.000 0.636 151 D CB -0.760 39.977 40.800 -0.105 0.000 1.028 151 D HN 1.158 nan 8.370 nan 0.000 0.419 152 G N -1.359 107.360 108.800 -0.135 0.000 2.184 152 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.264 152 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.264 152 G C 0.415 175.269 174.900 -0.077 0.000 0.975 152 G CA 0.564 45.609 45.100 -0.091 0.000 0.642 152 G HN 0.561 nan 8.290 nan 0.000 0.536 153 S N 0.350 115.993 115.700 -0.095 0.000 2.462 153 S HA 0.494 4.964 4.470 -0.000 0.000 0.294 153 S C 0.132 174.697 174.600 -0.057 0.000 1.144 153 S CA -0.508 57.649 58.200 -0.072 0.000 1.088 153 S CB 1.957 65.109 63.200 -0.080 0.000 1.009 153 S HN 0.488 nan 8.310 nan 0.000 0.484 154 E N 1.592 121.776 120.200 -0.026 0.000 2.392 154 E HA 0.160 4.510 4.350 -0.000 0.000 0.264 154 E C -0.104 176.504 176.600 0.013 0.000 1.024 154 E CA -0.185 56.219 56.400 0.007 0.000 0.903 154 E CB 0.494 30.201 29.700 0.012 0.000 0.963 154 E HN 0.375 nan 8.360 nan 0.000 0.432 155 R N 2.837 123.371 120.500 0.057 0.000 2.532 155 R HA 0.167 4.507 4.340 -0.000 0.000 0.297 155 R C -0.312 176.039 176.300 0.085 0.000 0.984 155 R CA -0.086 56.041 56.100 0.046 0.000 0.884 155 R CB 1.156 31.469 30.300 0.023 0.000 1.182 155 R HN 0.637 nan 8.270 nan 0.000 0.442 156 Q N 1.557 121.388 119.800 0.053 0.000 2.477 156 Q HA 0.200 4.540 4.340 -0.000 0.000 0.252 156 Q C -0.178 175.846 176.000 0.041 0.000 0.869 156 Q CA -0.057 55.786 55.803 0.067 0.000 0.969 156 Q CB 0.398 29.172 28.738 0.060 0.000 1.144 156 Q HN 0.564 nan 8.270 nan 0.000 0.577 157 N N -0.004 118.706 118.700 0.017 0.000 2.530 157 N HA 0.231 4.971 4.740 -0.000 0.000 0.273 157 N C 0.466 175.962 175.510 -0.024 0.000 1.173 157 N CA 1.477 54.529 53.050 0.004 0.000 0.967 157 N CB 0.932 39.422 38.487 0.005 0.000 1.109 157 N HN 0.320 nan 8.380 nan 0.000 0.453 158 G N 0.835 109.619 108.800 -0.027 0.000 2.141 158 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.242 158 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.242 158 G C -0.488 174.356 174.900 -0.094 0.000 0.982 158 G CA 0.313 45.379 45.100 -0.057 0.000 0.662 158 G HN 0.576 nan 8.290 nan 0.000 0.527 159 V N 0.737 120.616 119.914 -0.059 0.000 2.407 159 V HA 0.714 4.834 4.120 -0.000 0.000 0.278 159 V C 0.277 176.384 176.094 0.022 0.000 1.037 159 V CA -0.676 61.597 62.300 -0.045 0.000 0.900 159 V CB 1.705 33.555 31.823 0.044 0.000 0.983 159 V HN 0.301 nan 8.190 nan 0.000 0.459 160 L N 5.607 126.844 121.223 0.023 0.000 2.325 160 L HA 0.534 4.874 4.340 -0.000 0.000 0.281 160 L C -0.285 176.627 176.870 0.069 0.000 1.004 160 L CA 0.177 55.047 54.840 0.050 0.000 0.823 160 L CB 1.441 43.515 42.059 0.024 0.000 1.236 160 L HN 0.697 nan 8.230 nan 0.000 0.415 161 N N 2.091 120.844 118.700 0.088 0.000 2.362 161 N HA 0.663 5.403 4.740 -0.000 0.000 0.298 161 N C -1.334 174.186 175.510 0.017 0.000 1.048 161 N CA -0.590 52.450 53.050 -0.018 0.000 0.858 161 N CB 1.974 40.424 38.487 -0.062 0.000 1.218 161 N HN 0.384 nan 8.380 nan 0.000 0.488 162 S N 1.339 116.963 115.700 -0.127 0.000 2.571 162 S HA 0.479 4.949 4.470 -0.000 0.000 0.284 162 S C -1.656 172.933 174.600 -0.018 0.000 1.128 162 S CA -0.659 57.587 58.200 0.077 0.000 0.970 162 S CB 0.744 64.003 63.200 0.099 0.000 1.039 162 S HN 0.479 nan 8.310 nan 0.000 0.485 163 W N 2.966 124.353 121.300 0.144 0.000 2.627 163 W HA 0.356 5.016 4.660 -0.000 0.000 0.339 163 W C 0.554 177.157 176.519 0.140 0.000 1.058 163 W CA -0.759 56.687 57.345 0.168 0.000 1.223 163 W CB 1.868 31.432 29.460 0.172 0.000 1.389 163 W HN 0.764 nan 8.180 nan 0.000 0.541 164 T N -0.980 113.784 114.554 0.351 0.000 2.882 164 T HA 0.109 4.459 4.350 -0.000 0.000 0.287 164 T C -0.059 174.816 174.700 0.292 0.000 1.014 164 T CA -0.460 61.777 62.100 0.228 0.000 1.049 164 T CB 1.925 70.853 68.868 0.101 0.000 1.001 164 T HN 0.230 nan 8.240 nan 0.000 0.525 165 D N -0.064 120.441 120.400 0.176 0.000 2.398 165 D HA 0.105 4.745 4.640 -0.000 0.000 0.247 165 D C 0.150 176.415 176.300 -0.059 0.000 1.227 165 D CA -0.409 53.692 54.000 0.168 0.000 0.980 165 D CB 0.835 41.698 40.800 0.105 0.000 1.106 165 D HN 0.720 nan 8.370 nan 0.000 0.493 166 Q N 0.921 120.578 119.800 -0.238 0.000 2.286 166 Q HA -0.037 4.302 4.340 -0.000 0.000 0.290 166 Q C -0.780 175.027 176.000 -0.322 0.000 1.049 166 Q CA 0.098 55.498 55.803 -0.673 0.000 0.923 166 Q CB 0.430 28.890 28.738 -0.463 0.000 1.183 166 Q HN 0.317 nan 8.270 nan 0.000 0.383 167 D N 1.070 121.273 120.400 -0.328 0.000 2.424 167 D HA -0.023 4.617 4.640 -0.000 0.000 0.244 167 D C 0.839 177.060 176.300 -0.132 0.000 1.134 167 D CA 0.512 54.403 54.000 -0.181 0.000 0.881 167 D CB 0.929 41.631 40.800 -0.163 0.000 1.191 167 D HN 0.579 nan 8.370 nan 0.000 0.445 168 S N 3.450 119.098 115.700 -0.086 0.000 2.428 168 S HA -0.151 4.319 4.470 -0.000 0.000 0.230 168 S C 1.490 176.056 174.600 -0.056 0.000 1.014 168 S CA 0.502 58.666 58.200 -0.060 0.000 0.957 168 S CB -0.143 63.033 63.200 -0.038 0.000 0.784 168 S HN 0.596 nan 8.310 nan 0.000 0.499 169 K N 0.626 120.989 120.400 -0.061 0.000 2.276 169 K HA 0.211 4.531 4.320 -0.000 0.000 0.198 169 K C 1.054 177.617 176.600 -0.062 0.000 1.052 169 K CA 0.686 56.941 56.287 -0.053 0.000 0.984 169 K CB -0.370 32.105 32.500 -0.042 0.000 0.836 169 K HN 0.259 nan 8.250 nan 0.000 0.490 170 D N 1.158 121.511 120.400 -0.078 0.000 2.324 170 D HA 0.043 4.683 4.640 -0.000 0.000 0.212 170 D C -0.152 176.081 176.300 -0.111 0.000 0.984 170 D CA 0.593 54.544 54.000 -0.083 0.000 0.885 170 D CB 0.477 41.225 40.800 -0.088 0.000 0.996 170 D HN 0.075 nan 8.370 nan 0.000 0.505 171 S N -0.234 115.383 115.700 -0.138 0.000 3.380 171 S HA -0.178 4.292 4.470 -0.000 0.000 0.300 171 S C 0.700 175.193 174.600 -0.179 0.000 1.255 171 S CA 1.064 59.161 58.200 -0.172 0.000 0.963 171 S CB -2.049 61.047 63.200 -0.173 0.000 1.106 171 S HN 0.582 nan 8.310 nan 0.000 0.629 172 T N -1.361 113.090 114.554 -0.172 0.000 2.849 172 T HA 0.723 5.073 4.350 -0.000 0.000 0.276 172 T C -0.230 174.222 174.700 -0.414 0.000 0.971 172 T CA -0.519 61.514 62.100 -0.112 0.000 0.949 172 T CB 0.845 69.676 68.868 -0.063 0.000 1.093 172 T HN 0.180 nan 8.240 nan 0.000 0.545 173 Y N -0.924 119.182 120.300 -0.323 0.000 2.562 173 Y HA 0.642 5.192 4.550 0.000 0.000 0.343 173 Y C 0.385 175.789 175.900 -0.826 0.000 1.025 173 Y CA -0.789 57.017 58.100 -0.489 0.000 1.082 173 Y CB 2.707 40.858 38.460 -0.515 0.000 1.264 173 Y HN 0.801 nan 8.280 nan 0.000 0.478 174 S N 2.348 117.909 115.700 -0.232 0.000 2.632 174 S HA 0.816 5.286 4.470 -0.000 0.000 0.289 174 S C -1.145 173.554 174.600 0.165 0.000 1.115 174 S CA -0.978 57.194 58.200 -0.046 0.000 0.889 174 S CB 1.962 65.156 63.200 -0.012 0.000 1.116 174 S HN 0.616 nan 8.310 nan 0.000 0.486 175 M N 0.039 119.774 119.600 0.225 0.000 2.470 175 M HA 0.765 5.245 4.480 -0.000 0.000 0.285 175 M C -1.212 175.103 176.300 0.025 0.000 1.213 175 M CA -0.468 54.771 55.300 -0.101 0.000 0.901 175 M CB 2.196 34.420 32.600 -0.625 0.000 1.718 175 M HN 0.440 nan 8.290 nan 0.000 0.469 176 S N 1.440 117.130 115.700 -0.017 0.000 2.478 176 S HA 0.716 5.186 4.470 -0.000 0.000 0.312 176 S C -1.288 173.321 174.600 0.015 0.000 1.094 176 S CA -0.456 57.844 58.200 0.167 0.000 1.081 176 S CB 1.545 64.927 63.200 0.304 0.000 1.007 176 S HN 0.816 nan 8.310 nan 0.000 0.475 177 S N 3.277 119.024 115.700 0.077 0.000 2.473 177 S HA 0.702 5.172 4.470 -0.000 0.000 0.307 177 S C -0.980 173.785 174.600 0.275 0.000 1.094 177 S CA -0.374 57.930 58.200 0.173 0.000 1.070 177 S CB 1.136 64.489 63.200 0.256 0.000 1.019 177 S HN 0.742 nan 8.310 nan 0.000 0.480 178 T N 5.097 119.734 114.554 0.138 0.000 2.840 178 T HA 0.400 4.750 4.350 -0.000 0.000 0.287 178 T C -1.012 173.549 174.700 -0.232 0.000 0.991 178 T CA -0.413 61.672 62.100 -0.024 0.000 0.964 178 T CB 1.046 69.888 68.868 -0.045 0.000 0.954 178 T HN 0.536 nan 8.240 nan 0.000 0.438 179 L N 4.394 125.256 121.223 -0.600 0.000 2.255 179 L HA 0.551 4.891 4.340 -0.000 0.000 0.289 179 L C -0.218 176.409 176.870 -0.404 0.000 1.046 179 L CA 0.267 54.670 54.840 -0.729 0.000 0.816 179 L CB 0.569 41.791 42.059 -1.395 0.000 1.197 179 L HN 0.558 nan 8.230 nan 0.000 0.427 180 T N 7.019 121.422 114.554 -0.252 0.000 2.771 180 T HA 0.639 4.989 4.350 -0.000 0.000 0.281 180 T C -0.194 174.438 174.700 -0.112 0.000 0.982 180 T CA -0.447 61.553 62.100 -0.168 0.000 0.978 180 T CB 0.762 69.559 68.868 -0.119 0.000 0.930 180 T HN 0.612 nan 8.240 nan 0.000 0.447 181 L N 0.428 121.601 121.223 -0.083 0.000 2.257 181 L HA 0.851 5.191 4.340 -0.000 0.000 0.257 181 L C 0.434 177.303 176.870 -0.001 0.000 1.033 181 L CA -1.421 53.413 54.840 -0.009 0.000 0.835 181 L CB 1.225 43.327 42.059 0.072 0.000 1.398 181 L HN 0.570 nan 8.230 nan 0.000 0.429 182 T N -2.878 111.697 114.554 0.036 0.000 2.860 182 T HA 0.135 4.485 4.350 -0.000 0.000 0.299 182 T C 0.847 175.592 174.700 0.075 0.000 1.045 182 T CA -0.083 62.039 62.100 0.036 0.000 1.071 182 T CB 1.469 70.360 68.868 0.040 0.000 0.985 182 T HN 0.897 nan 8.240 nan 0.000 0.537 183 K N 0.790 121.223 120.400 0.055 0.000 2.063 183 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 183 K C 1.847 178.536 176.600 0.147 0.000 1.048 183 K CA 2.155 58.505 56.287 0.104 0.000 0.928 183 K CB -0.542 31.993 32.500 0.058 0.000 0.713 183 K HN 0.850 nan 8.250 nan 0.000 0.442 184 D N 0.120 120.575 120.400 0.092 0.000 2.106 184 D HA -0.209 4.431 4.640 -0.000 0.000 0.191 184 D C 1.500 177.854 176.300 0.092 0.000 0.997 184 D CA 1.893 55.937 54.000 0.073 0.000 0.834 184 D CB 0.072 40.899 40.800 0.045 0.000 0.956 184 D HN 0.429 nan 8.370 nan 0.000 0.448 185 E N -1.214 119.061 120.200 0.126 0.000 2.072 185 E HA -0.194 4.155 4.350 -0.000 0.000 0.191 185 E C 1.930 178.698 176.600 0.280 0.000 0.985 185 E CA 0.800 57.304 56.400 0.174 0.000 0.801 185 E CB -0.354 29.455 29.700 0.183 0.000 0.750 185 E HN 0.462 nan 8.360 nan 0.000 0.452 186 Y N 2.259 122.655 120.300 0.160 0.000 2.193 186 Y HA -0.228 4.322 4.550 -0.000 0.000 0.285 186 Y C 1.627 177.665 175.900 0.229 0.000 1.166 186 Y CA 1.723 59.948 58.100 0.208 0.000 1.181 186 Y CB 0.033 38.518 38.460 0.042 0.000 0.976 186 Y HN -0.011 nan 8.280 nan 0.000 0.520 187 E N -0.368 119.872 120.200 0.066 0.000 2.482 187 E HA -0.094 4.255 4.350 -0.000 0.000 0.196 187 E C 1.764 178.304 176.600 -0.099 0.000 1.047 187 E CA 0.296 56.669 56.400 -0.046 0.000 0.869 187 E CB -0.042 29.673 29.700 0.024 0.000 0.836 187 E HN 0.517 nan 8.360 nan 0.000 0.520 188 R N -0.052 120.357 120.500 -0.151 0.000 2.313 188 R HA 0.082 4.422 4.340 -0.000 0.000 0.199 188 R C -0.034 175.839 176.300 -0.711 0.000 0.958 188 R CA 0.474 56.327 56.100 -0.411 0.000 1.047 188 R CB 0.104 30.109 30.300 -0.490 0.000 0.955 188 R HN 0.202 nan 8.270 nan 0.000 0.481 189 H N -2.715 116.325 119.070 -0.049 0.000 2.980 189 H HA 0.222 4.778 4.556 -0.000 0.000 0.367 189 H C 0.019 175.286 175.328 -0.100 0.000 1.206 189 H CA -0.874 55.106 56.048 -0.113 0.000 1.126 189 H CB 1.554 31.187 29.762 -0.214 0.000 1.838 189 H HN -0.221 nan 8.280 nan 0.000 0.552 190 N N -0.309 118.379 118.700 -0.020 0.000 2.684 190 N HA 0.011 4.751 4.740 -0.000 0.000 0.220 190 N C 0.004 175.491 175.510 -0.039 0.000 1.037 190 N CA 0.377 53.431 53.050 0.007 0.000 0.975 190 N CB 0.614 39.099 38.487 -0.003 0.000 1.426 190 N HN 0.350 nan 8.380 nan 0.000 0.450 191 S N 0.010 115.583 115.700 -0.211 0.000 2.465 191 S HA 0.313 4.783 4.470 -0.000 0.000 0.279 191 S C -1.413 172.850 174.600 -0.562 0.000 1.201 191 S CA -0.397 57.648 58.200 -0.259 0.000 1.053 191 S CB -0.398 62.694 63.200 -0.180 0.000 0.953 191 S HN 0.229 nan 8.310 nan 0.000 0.488 192 Y N 2.804 122.834 120.300 -0.449 0.000 2.341 192 Y HA 0.443 4.993 4.550 0.000 0.000 0.338 192 Y C 0.520 176.219 175.900 -0.334 0.000 0.965 192 Y CA -0.610 57.244 58.100 -0.411 0.000 1.108 192 Y CB 2.332 40.376 38.460 -0.693 0.000 1.180 192 Y HN 0.493 nan 8.280 nan 0.000 0.458 193 T N 2.821 117.386 114.554 0.018 0.000 2.881 193 T HA 0.428 4.778 4.350 -0.000 0.000 0.290 193 T C -0.972 173.613 174.700 -0.191 0.000 1.000 193 T CA -0.740 61.313 62.100 -0.078 0.000 0.978 193 T CB 0.404 69.210 68.868 -0.104 0.000 0.997 193 T HN 0.757 nan 8.240 nan 0.000 0.443 194 c N 2.264 120.610 118.600 -0.424 0.000 2.329 194 c HA 0.821 5.391 4.570 -0.000 0.000 0.329 194 c C -0.253 173.578 174.090 -0.431 0.000 1.275 194 c CA -0.855 54.999 56.329 -0.790 0.000 1.726 194 c CB 0.030 41.793 42.510 -1.245 0.000 2.291 194 c HN 0.900 nan 8.230 nan 0.000 0.514 195 E N 1.693 121.661 120.200 -0.386 0.000 2.199 195 E HA 0.606 4.956 4.350 -0.000 0.000 0.265 195 E C -0.708 175.762 176.600 -0.216 0.000 0.882 195 E CA -0.349 55.912 56.400 -0.232 0.000 0.759 195 E CB 2.155 31.757 29.700 -0.163 0.000 1.148 195 E HN 0.959 nan 8.360 nan 0.000 0.412 196 A N 2.788 125.506 122.820 -0.171 0.000 2.273 196 A HA 0.475 4.795 4.320 -0.000 0.000 0.315 196 A C -0.316 177.211 177.584 -0.094 0.000 1.256 196 A CA -0.516 51.427 52.037 -0.158 0.000 0.851 196 A CB 0.972 19.860 19.000 -0.185 0.000 1.172 196 A HN 0.461 nan 8.150 nan 0.000 0.508 197 T N 3.434 117.948 114.554 -0.067 0.000 2.767 197 T HA 0.553 4.903 4.350 -0.000 0.000 0.284 197 T C -0.551 174.166 174.700 0.029 0.000 0.973 197 T CA 0.018 62.105 62.100 -0.021 0.000 0.996 197 T CB 0.186 69.039 68.868 -0.026 0.000 0.927 197 T HN 0.742 nan 8.240 nan 0.000 0.456 198 H N 1.597 120.616 119.070 -0.086 0.000 3.037 198 H HA 0.270 4.826 4.556 -0.000 0.000 0.355 198 H C 0.679 175.985 175.328 -0.037 0.000 1.263 198 H CA -0.665 55.332 56.048 -0.085 0.000 1.129 198 H CB 1.816 31.500 29.762 -0.130 0.000 1.861 198 H HN 0.574 nan 8.280 nan 0.000 0.546 199 K N 0.588 120.622 120.400 -0.611 0.000 2.218 199 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 199 K C 1.183 177.713 176.600 -0.116 0.000 1.046 199 K CA 2.226 58.319 56.287 -0.324 0.000 0.933 199 K CB -0.076 32.201 32.500 -0.372 0.000 0.728 199 K HN 0.602 nan 8.250 nan 0.000 0.454 200 T N -2.226 112.335 114.554 0.011 0.000 3.160 200 T HA 0.070 4.419 4.350 -0.000 0.000 0.257 200 T C 0.581 175.336 174.700 0.092 0.000 1.147 200 T CA -0.125 62.056 62.100 0.135 0.000 1.064 200 T CB 0.236 69.277 68.868 0.289 0.000 0.949 200 T HN 0.020 nan 8.240 nan 0.000 0.526 201 S N 0.331 116.067 115.700 0.060 0.000 2.536 201 S HA 0.477 4.947 4.470 -0.000 0.000 0.271 201 S C 0.978 175.584 174.600 0.009 0.000 1.134 201 S CA -0.240 57.980 58.200 0.034 0.000 0.897 201 S CB 1.849 65.070 63.200 0.035 0.000 1.094 201 S HN 0.404 nan 8.310 nan 0.000 0.473 202 T N 0.168 114.725 114.554 0.004 0.000 3.067 202 T HA 0.250 4.599 4.350 -0.000 0.000 0.257 202 T C 0.464 175.160 174.700 -0.007 0.000 1.105 202 T CA 0.196 62.293 62.100 -0.004 0.000 1.104 202 T CB -0.069 68.797 68.868 -0.003 0.000 0.925 202 T HN 0.344 nan 8.240 nan 0.000 0.498 203 S N 2.387 118.084 115.700 -0.005 0.000 2.513 203 S HA 0.624 5.094 4.470 -0.000 0.000 0.299 203 S C -2.907 171.684 174.600 -0.015 0.000 1.087 203 S CA -1.356 56.837 58.200 -0.012 0.000 1.012 203 S CB 1.731 64.924 63.200 -0.011 0.000 1.044 203 S HN 0.130 nan 8.310 nan 0.000 0.485 204 P HA 0.164 nan 4.420 nan 0.000 0.266 204 P C -0.755 176.519 177.300 -0.043 0.000 1.195 204 P CA -0.081 62.995 63.100 -0.040 0.000 0.768 204 P CB 0.196 31.861 31.700 -0.057 0.000 0.838 205 I N 2.734 123.274 120.570 -0.051 0.000 2.379 205 I HA 0.093 4.262 4.170 -0.000 0.000 0.290 205 I C 0.436 176.503 176.117 -0.083 0.000 1.063 205 I CA -0.421 60.846 61.300 -0.055 0.000 1.351 205 I CB 0.410 38.378 38.000 -0.053 0.000 1.410 205 I HN 0.101 nan 8.210 nan 0.000 0.505 206 V N 4.521 124.391 119.914 -0.073 0.000 2.435 206 V HA 0.604 4.724 4.120 -0.000 0.000 0.290 206 V C -0.333 175.712 176.094 -0.082 0.000 1.030 206 V CA -0.684 61.561 62.300 -0.091 0.000 0.881 206 V CB 1.522 33.299 31.823 -0.076 0.000 0.983 206 V HN 0.522 nan 8.190 nan 0.000 0.445 207 K N 3.274 123.611 120.400 -0.106 0.000 2.324 207 K HA 0.791 5.111 4.320 -0.000 0.000 0.253 207 K C -0.481 176.082 176.600 -0.061 0.000 0.932 207 K CA -0.152 56.091 56.287 -0.074 0.000 0.799 207 K CB 2.241 34.691 32.500 -0.083 0.000 1.154 207 K HN 1.169 nan 8.250 nan 0.000 0.425 208 S N 1.394 117.091 115.700 -0.005 0.000 2.596 208 S HA 0.823 5.293 4.470 -0.000 0.000 0.270 208 S C -1.076 173.596 174.600 0.119 0.000 1.155 208 S CA -0.861 57.332 58.200 -0.012 0.000 0.827 208 S CB 1.251 64.414 63.200 -0.062 0.000 1.130 208 S HN 0.474 nan 8.310 nan 0.000 0.467 209 F N -0.788 119.225 119.950 0.105 0.000 2.662 209 F HA 0.747 5.274 4.527 0.000 0.000 0.312 209 F C -1.465 174.427 175.800 0.153 0.000 1.113 209 F CA -1.075 56.989 58.000 0.106 0.000 0.951 209 F CB 0.989 40.051 39.000 0.103 0.000 1.344 209 F HN 0.528 nan 8.300 nan 0.000 0.462 210 N N 1.829 120.766 118.700 0.396 0.000 2.417 210 N HA 0.275 5.015 4.740 -0.000 0.000 0.274 210 N C 0.620 176.391 175.510 0.434 0.000 0.987 210 N CA -0.656 52.569 53.050 0.291 0.000 0.912 210 N CB 2.413 40.987 38.487 0.144 0.000 1.177 210 N HN 0.896 nan 8.380 nan 0.000 0.490 211 R N 3.094 123.860 120.500 0.443 0.000 2.117 211 R HA -0.130 4.210 4.340 -0.000 0.000 0.243 211 R C 0.687 177.094 176.300 0.179 0.000 1.143 211 R CA 1.764 58.071 56.100 0.345 0.000 0.968 211 R CB -0.024 30.342 30.300 0.109 0.000 0.863 211 R HN 0.573 nan 8.270 nan 0.000 0.444 212 N N -0.247 118.529 118.700 0.127 0.000 2.272 212 N HA -0.156 4.584 4.740 -0.000 0.000 0.185 212 N C 0.637 176.194 175.510 0.079 0.000 1.014 212 N CA 1.219 54.316 53.050 0.079 0.000 0.870 212 N CB 0.065 38.585 38.487 0.054 0.000 0.975 212 N HN 0.330 nan 8.380 nan 0.000 0.433 213 E N -0.712 119.551 120.200 0.104 0.000 2.501 213 E HA 0.187 4.537 4.350 -0.000 0.000 0.201 213 E C -0.504 176.139 176.600 0.072 0.000 1.016 213 E CA -0.160 56.290 56.400 0.082 0.000 0.920 213 E CB 0.499 30.251 29.700 0.086 0.000 1.023 213 E HN 0.256 nan 8.360 nan 0.000 0.474 214 C N 0.000 119.345 119.300 0.075 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.025 59.018 0.012 0.000 1.963 214 C CB 0.000 27.695 27.740 -0.075 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568