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 1js9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSTSGTGKMT RAQRRAAARR NRWTARVQPV IVEPLAAGQG KAIKAIAGYS DATA SEQUENCE ISKWEASSDA ITAKATNAMS ITLPHELSSE KNKELKVGRV LLWLGLLPSV DATA SEQUENCE AGRIKACVAE KQAQAEAAFQ VALAVADSSK EVVAAMYTDA FRGATLGDLL DATA SEQUENCE NLQIYLYASE AVPAKAVVVH LEVEHVRPTF DDFFTPVYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 S N -0.638 115.061 115.700 -0.001 0.000 6.075 2 S HA 0.925 5.395 4.470 0.000 0.000 0.116 2 S C 1.033 175.632 174.600 -0.001 0.000 1.284 2 S CA 1.404 59.603 58.200 -0.001 0.000 1.186 2 S CB -0.607 62.593 63.200 -0.001 0.000 1.959 2 S HN 2.780 nan 8.310 nan 0.000 0.634 3 T N 0.945 115.498 114.554 -0.001 0.000 2.728 3 T HA 0.732 5.082 4.350 0.000 0.000 0.296 3 T C 0.955 175.654 174.700 -0.001 0.000 0.940 3 T CA 0.661 62.760 62.100 -0.002 0.000 1.013 3 T CB -0.794 68.073 68.868 -0.002 0.000 0.912 3 T HN 2.269 nan 8.240 nan 0.000 0.484 4 S N 1.472 117.171 115.700 -0.001 0.000 3.419 4 S HA -0.037 4.433 4.470 0.000 0.000 0.350 4 S C 1.509 176.108 174.600 -0.001 0.000 1.128 4 S CA 1.158 59.358 58.200 -0.001 0.000 0.999 4 S CB -1.809 61.390 63.200 -0.001 0.000 0.923 4 S HN 2.028 nan 8.310 nan 0.000 0.522 5 G N 0.000 108.800 108.800 -0.001 0.000 3.352 5 G HA2 0.520 4.480 3.960 0.000 0.000 0.236 5 G HA3 0.520 4.480 3.960 0.000 0.000 0.236 5 G C 0.426 175.326 174.900 -0.001 0.000 1.324 5 G CA 1.126 46.226 45.100 -0.001 0.000 1.404 5 G HN 1.683 nan 8.290 nan 0.000 0.542 6 T N -0.164 114.389 114.554 -0.001 0.000 2.893 6 T HA 0.695 5.045 4.350 0.000 0.000 0.324 6 T C 0.522 175.222 174.700 -0.001 0.000 1.082 6 T CA -0.045 62.055 62.100 -0.001 0.000 0.983 6 T CB 1.210 70.077 68.868 -0.001 0.000 1.005 6 T HN 0.339 nan 8.240 nan 0.000 0.475 7 G N 0.868 109.668 108.800 -0.001 0.000 3.262 7 G HA2 0.922 4.882 3.960 0.000 0.000 0.229 7 G HA3 0.922 4.882 3.960 0.000 0.000 0.229 7 G C -0.453 174.447 174.900 -0.001 0.000 1.280 7 G CA 0.025 45.125 45.100 -0.001 0.000 0.951 7 G HN 0.892 nan 8.290 nan 0.000 0.589 8 K N -2.603 117.797 120.400 -0.001 0.000 2.340 8 K HA 0.976 5.296 4.320 0.000 0.000 0.244 8 K C 0.490 177.089 176.600 -0.001 0.000 0.973 8 K CA 0.586 56.872 56.287 -0.001 0.000 0.828 8 K CB 0.418 32.917 32.500 -0.001 0.000 1.226 8 K HN 2.773 nan 8.250 nan 0.000 0.437 9 M N -1.375 118.224 119.600 -0.001 0.000 7.319 9 M HA 0.310 4.790 4.480 0.000 0.000 0.157 9 M C 0.906 177.205 176.300 -0.001 0.000 0.480 9 M CA 1.727 57.027 55.300 -0.001 0.000 1.311 9 M CB -2.511 30.088 32.600 -0.001 0.000 0.421 9 M HN 2.787 nan 8.290 nan 0.000 0.190 10 T N 0.204 114.758 114.554 -0.001 0.000 2.813 10 T HA 1.082 5.432 4.350 0.000 0.000 0.297 10 T C 0.942 175.642 174.700 -0.001 0.000 1.036 10 T CA 1.869 63.969 62.100 -0.001 0.000 1.044 10 T CB -0.053 68.815 68.868 -0.001 0.000 0.993 10 T HN 2.991 nan 8.240 nan 0.000 0.535 11 R N 0.165 120.665 120.500 -0.001 0.000 2.518 11 R HA 0.643 4.983 4.340 0.000 0.000 0.218 11 R C -0.096 176.203 176.300 -0.001 0.000 1.120 11 R CA 0.003 56.102 56.100 -0.001 0.000 0.785 11 R CB -1.103 29.197 30.300 -0.001 0.000 1.442 11 R HN 2.032 nan 8.270 nan 0.000 0.325 12 A N 0.165 122.984 122.820 -0.001 0.000 2.433 12 A HA 0.793 5.113 4.320 0.000 0.000 0.250 12 A C 0.783 178.366 177.584 -0.001 0.000 1.113 12 A CA 0.836 52.873 52.037 -0.001 0.000 0.794 12 A CB 0.221 19.221 19.000 -0.001 0.000 1.067 12 A HN 2.469 nan 8.150 nan 0.000 0.510 13 Q N -2.037 117.762 119.800 -0.001 0.000 2.468 13 Q HA 0.664 5.004 4.340 0.000 0.000 0.263 13 Q C -0.711 175.288 176.000 -0.001 0.000 0.979 13 Q CA 0.230 56.032 55.803 -0.001 0.000 0.932 13 Q CB 0.418 29.155 28.738 -0.001 0.000 1.462 13 Q HN 2.460 nan 8.270 nan 0.000 0.403 14 R N -0.951 119.548 120.500 -0.001 0.000 2.836 14 R HA 1.029 5.369 4.340 0.000 0.000 0.269 14 R C 0.182 176.481 176.300 -0.001 0.000 1.010 14 R CA 0.697 56.796 56.100 -0.001 0.000 0.930 14 R CB 0.562 30.862 30.300 -0.001 0.000 1.218 14 R HN 2.136 nan 8.270 nan 0.000 0.473 15 R N -0.349 120.151 120.500 -0.001 0.000 3.066 15 R HA 0.982 5.322 4.340 0.000 0.000 0.143 15 R C 0.153 176.452 176.300 -0.001 0.000 1.187 15 R CA 0.426 56.526 56.100 -0.001 0.000 0.722 15 R CB -0.089 30.210 30.300 -0.001 0.000 1.366 15 R HN 2.354 nan 8.270 nan 0.000 0.421 16 A N -1.590 121.229 122.820 -0.001 0.000 2.572 16 A HA 0.781 5.101 4.320 0.000 0.000 0.295 16 A C -1.017 176.567 177.584 -0.001 0.000 1.072 16 A CA -0.157 51.880 52.037 -0.001 0.000 0.691 16 A CB 1.448 20.448 19.000 -0.001 0.000 1.291 16 A HN 2.005 nan 8.150 nan 0.000 0.404 17 A N 0.273 123.092 122.820 -0.001 0.000 2.288 17 A HA 0.941 5.261 4.320 0.000 0.000 0.320 17 A C 0.218 177.801 177.584 -0.001 0.000 1.217 17 A CA 0.391 52.427 52.037 -0.001 0.000 0.840 17 A CB 0.628 19.628 19.000 -0.001 0.000 1.179 17 A HN 2.620 nan 8.150 nan 0.000 0.504 18 A N 1.720 124.539 122.820 -0.001 0.000 4.642 18 A HA 0.854 5.174 4.320 0.000 0.000 0.248 18 A C 0.356 177.939 177.584 -0.001 0.000 0.987 18 A CA 0.190 52.226 52.037 -0.001 0.000 0.622 18 A CB -0.209 18.791 19.000 -0.001 0.000 1.769 18 A HN 1.829 nan 8.150 nan 0.000 0.864 19 R N -0.471 120.028 120.500 -0.001 0.000 3.760 19 R HA 0.714 5.054 4.340 0.000 0.000 0.310 19 R C 0.900 177.199 176.300 -0.002 0.000 1.414 19 R CA 1.446 57.545 56.100 -0.001 0.000 1.410 19 R CB -1.726 28.573 30.300 -0.002 0.000 1.459 19 R HN 2.666 nan 8.270 nan 0.000 0.663 20 R N -1.606 118.893 120.500 -0.002 0.000 3.650 20 R HA -0.077 4.263 4.340 0.000 0.000 0.550 20 R C 1.014 177.313 176.300 -0.002 0.000 0.241 20 R CA 2.879 58.978 56.100 -0.002 0.000 1.706 20 R CB -1.939 28.360 30.300 -0.002 0.000 0.943 20 R HN 2.250 nan 8.270 nan 0.000 0.591 21 N N -3.672 115.027 118.700 -0.002 0.000 2.493 21 N HA 0.521 5.261 4.740 0.000 0.000 0.313 21 N C 1.445 176.954 175.510 -0.002 0.000 0.648 21 N CA 1.664 54.713 53.050 -0.002 0.000 0.686 21 N CB -0.742 37.744 38.487 -0.002 0.000 2.364 21 N HN 2.363 nan 8.380 nan 0.000 1.326 22 R N -0.245 120.254 120.500 -0.002 0.000 2.873 22 R HA 0.461 4.801 4.340 0.000 0.000 0.267 22 R C 1.046 177.345 176.300 -0.002 0.000 1.009 22 R CA 0.944 57.043 56.100 -0.002 0.000 1.152 22 R CB -1.857 28.442 30.300 -0.002 0.000 1.047 22 R HN 1.853 nan 8.270 nan 0.000 0.470 23 W N -0.385 120.913 121.300 -0.002 0.000 2.124 23 W HA 0.408 5.068 4.660 0.000 0.000 0.356 23 W C 1.906 178.424 176.519 -0.003 0.000 1.302 23 W CA 0.397 57.740 57.345 -0.003 0.000 1.293 23 W CB -0.825 28.634 29.460 -0.003 0.000 1.199 23 W HN 1.361 nan 8.180 nan 0.000 0.606 24 T N 0.955 115.507 114.554 -0.003 0.000 2.770 24 T HA 0.422 4.772 4.350 0.000 0.000 0.263 24 T C 1.226 175.924 174.700 -0.003 0.000 1.039 24 T CA 2.292 64.391 62.100 -0.003 0.000 1.142 24 T CB -0.434 68.433 68.868 -0.003 0.000 0.868 24 T HN 1.918 nan 8.240 nan 0.000 0.435 25 A N 0.251 123.070 122.820 -0.003 0.000 2.269 25 A HA 0.767 5.087 4.320 0.000 0.000 0.319 25 A C -0.198 177.385 177.584 -0.003 0.000 1.110 25 A CA -0.558 51.477 52.037 -0.003 0.000 0.847 25 A CB 0.827 19.825 19.000 -0.003 0.000 1.161 25 A HN 0.335 nan 8.150 nan 0.000 0.497 26 R N -0.549 119.949 120.500 -0.003 0.000 2.828 26 R HA 0.563 4.903 4.340 0.000 0.000 0.264 26 R C -0.268 176.030 176.300 -0.003 0.000 1.022 26 R CA -0.960 55.138 56.100 -0.003 0.000 1.021 26 R CB 1.341 31.640 30.300 -0.003 0.000 1.163 26 R HN 0.549 nan 8.270 nan 0.000 0.494 27 V N 1.123 121.035 119.914 -0.003 0.000 3.096 27 V HA 0.217 4.337 4.120 0.000 0.000 0.306 27 V C -0.530 175.562 176.094 -0.004 0.000 1.088 27 V CA 0.284 62.582 62.300 -0.004 0.000 1.129 27 V CB 1.359 33.180 31.823 -0.004 0.000 1.014 27 V HN 0.771 nan 8.190 nan 0.000 0.486 28 Q N 5.871 125.669 119.800 -0.004 0.000 2.271 28 Q HA 0.663 5.003 4.340 0.000 0.000 0.268 28 Q C -2.810 173.188 176.000 -0.004 0.000 1.021 28 Q CA -1.211 54.590 55.803 -0.004 0.000 0.802 28 Q CB 2.248 30.984 28.738 -0.005 0.000 1.282 28 Q HN 0.683 nan 8.270 nan 0.000 0.431 29 P HA 0.644 nan 4.420 nan 0.000 0.285 29 P C -1.192 176.105 177.300 -0.005 0.000 1.280 29 P CA -0.595 62.502 63.100 -0.004 0.000 0.862 29 P CB 1.528 33.226 31.700 -0.004 0.000 1.153 30 V N -2.468 117.443 119.914 -0.005 0.000 3.203 30 V HA 0.701 4.821 4.120 0.000 0.000 0.305 30 V C -1.289 174.801 176.094 -0.006 0.000 1.361 30 V CA -0.892 61.404 62.300 -0.006 0.000 1.066 30 V CB 1.946 33.765 31.823 -0.006 0.000 1.085 30 V HN 0.475 nan 8.190 nan 0.000 0.456 31 I N 2.039 122.605 120.570 -0.006 0.000 2.563 31 I HA 0.544 4.714 4.170 0.000 0.000 0.281 31 I C -0.358 175.755 176.117 -0.007 0.000 1.110 31 I CA -0.731 60.565 61.300 -0.006 0.000 1.073 31 I CB 1.556 39.552 38.000 -0.006 0.000 1.215 31 I HN 0.872 nan 8.210 nan 0.000 0.460 32 V N 4.172 124.082 119.914 -0.007 0.000 2.458 32 V HA 0.368 4.488 4.120 0.000 0.000 0.287 32 V C 0.528 176.617 176.094 -0.009 0.000 1.009 32 V CA -0.348 61.947 62.300 -0.008 0.000 1.091 32 V CB 0.215 32.033 31.823 -0.008 0.000 0.960 32 V HN 0.745 nan 8.190 nan 0.000 0.476 33 E N 6.724 126.918 120.200 -0.009 0.000 2.366 33 E HA 0.441 4.791 4.350 0.000 0.000 0.266 33 E C -2.351 174.243 176.600 -0.011 0.000 1.051 33 E CA -1.658 54.736 56.400 -0.010 0.000 0.884 33 E CB 0.721 30.415 29.700 -0.010 0.000 1.006 33 E HN 0.771 nan 8.360 nan 0.000 0.417 34 P HA 0.225 nan 4.420 nan 0.000 0.292 34 P C -1.088 176.204 177.300 -0.013 0.000 1.326 34 P CA -0.333 62.760 63.100 -0.011 0.000 0.787 34 P CB 0.186 31.881 31.700 -0.009 0.000 0.903 35 L N 0.773 121.987 121.223 -0.015 0.000 2.322 35 L HA 0.925 5.265 4.340 0.000 0.000 0.279 35 L C 0.087 176.946 176.870 -0.020 0.000 1.036 35 L CA -1.106 53.722 54.840 -0.018 0.000 0.807 35 L CB 1.460 43.507 42.059 -0.021 0.000 1.226 35 L HN 0.238 nan 8.230 nan 0.000 0.433 36 A N 2.024 124.831 122.820 -0.021 0.000 2.263 36 A HA 0.859 5.179 4.320 0.000 0.000 0.318 36 A C 0.318 177.884 177.584 -0.030 0.000 1.111 36 A CA -0.322 51.702 52.037 -0.022 0.000 0.901 36 A CB 0.762 19.751 19.000 -0.019 0.000 1.280 36 A HN 1.080 nan 8.150 nan 0.000 0.503 37 A N -1.212 121.590 122.820 -0.031 0.000 2.561 37 A HA 0.437 4.757 4.320 0.000 0.000 0.234 37 A C 1.663 179.216 177.584 -0.052 0.000 1.055 37 A CA 0.994 53.006 52.037 -0.042 0.000 0.756 37 A CB -1.061 17.917 19.000 -0.037 0.000 0.986 37 A HN 2.727 nan 8.150 nan 0.000 0.505 38 G N 0.884 109.640 108.800 -0.073 0.000 2.270 38 G HA2 -0.373 3.587 3.960 0.000 0.000 0.268 38 G HA3 -0.373 3.587 3.960 0.000 0.000 0.268 38 G C 0.933 175.791 174.900 -0.070 0.000 0.982 38 G CA 1.032 46.080 45.100 -0.086 0.000 0.628 38 G HN 0.858 nan 8.290 nan 0.000 0.544 39 Q N 0.566 120.334 119.800 -0.054 0.000 2.170 39 Q HA 0.081 4.421 4.340 0.000 0.000 0.203 39 Q C 2.621 178.593 176.000 -0.048 0.000 0.976 39 Q CA 0.813 56.590 55.803 -0.044 0.000 0.858 39 Q CB -0.342 28.375 28.738 -0.034 0.000 0.907 39 Q HN 0.745 nan 8.270 nan 0.000 0.433 40 G N 1.953 110.719 108.800 -0.056 0.000 3.674 40 G HA2 -0.230 3.730 3.960 0.000 0.000 0.537 40 G HA3 -0.230 3.730 3.960 0.000 0.000 0.537 40 G C 0.198 175.066 174.900 -0.053 0.000 0.871 40 G CA 0.418 45.483 45.100 -0.058 0.000 0.835 40 G HN 0.147 nan 8.290 nan 0.000 1.312 41 K N -1.507 118.857 120.400 -0.061 0.000 2.571 41 K HA 0.613 4.933 4.320 0.000 0.000 0.252 41 K C -0.557 176.009 176.600 -0.057 0.000 0.956 41 K CA 0.185 56.442 56.287 -0.051 0.000 0.822 41 K CB 1.570 34.047 32.500 -0.037 0.000 1.286 41 K HN 0.737 nan 8.250 nan 0.000 0.439 42 A N 5.351 128.141 122.820 -0.050 0.000 3.232 42 A HA 0.293 4.613 4.320 0.000 0.000 0.312 42 A C 0.457 178.029 177.584 -0.020 0.000 1.185 42 A CA -0.704 51.306 52.037 -0.044 0.000 1.011 42 A CB -0.710 18.260 19.000 -0.050 0.000 1.096 42 A HN 0.645 nan 8.150 nan 0.000 0.543 43 I N -0.651 119.909 120.570 -0.017 0.000 3.248 43 I HA -0.100 4.070 4.170 0.000 0.000 0.344 43 I C 0.207 176.324 176.117 -0.000 0.000 1.190 43 I CA 0.643 61.938 61.300 -0.009 0.000 1.489 43 I CB -0.457 37.538 38.000 -0.008 0.000 1.285 43 I HN 0.505 nan 8.210 nan 0.000 0.516 44 K N 6.557 126.957 120.400 0.000 0.000 2.258 44 K HA 0.601 4.921 4.320 0.000 0.000 0.264 44 K C 0.306 176.911 176.600 0.009 0.000 1.007 44 K CA 0.282 56.573 56.287 0.007 0.000 0.941 44 K CB 0.954 33.457 32.500 0.005 0.000 0.966 44 K HN 0.867 nan 8.250 nan 0.000 0.480 45 A N 3.103 125.935 122.820 0.020 0.000 2.206 45 A HA 0.229 4.549 4.320 0.000 0.000 0.286 45 A C 0.342 177.936 177.584 0.017 0.000 1.334 45 A CA 0.242 52.293 52.037 0.024 0.000 0.843 45 A CB -0.312 18.718 19.000 0.049 0.000 1.169 45 A HN 0.752 nan 8.150 nan 0.000 0.511 46 I N -2.722 117.867 120.570 0.032 0.000 3.786 46 I HA 0.628 4.798 4.170 0.000 0.000 0.267 46 I C 0.795 176.979 176.117 0.112 0.000 1.209 46 I CA -0.687 60.633 61.300 0.035 0.000 1.157 46 I CB 1.000 38.971 38.000 -0.047 0.000 1.399 46 I HN 0.783 nan 8.210 nan 0.000 0.502 47 A N 0.920 123.812 122.820 0.120 0.000 2.520 47 A HA 0.450 4.770 4.320 0.000 0.000 0.245 47 A C 1.068 178.758 177.584 0.177 0.000 1.072 47 A CA 0.390 52.501 52.037 0.124 0.000 0.761 47 A CB -1.273 17.786 19.000 0.099 0.000 1.004 47 A HN 1.772 nan 8.150 nan 0.000 0.499 48 G N 0.835 109.674 108.800 0.065 0.000 2.380 48 G HA2 -0.287 3.673 3.960 0.000 0.000 0.298 48 G HA3 -0.287 3.673 3.960 0.000 0.000 0.298 48 G C -0.110 174.717 174.900 -0.121 0.000 0.989 48 G CA 1.278 46.364 45.100 -0.023 0.000 0.836 48 G HN 0.801 nan 8.290 nan 0.000 0.511 49 Y N -0.067 120.198 120.300 -0.059 0.000 2.364 49 Y HA 0.608 5.158 4.550 0.000 0.000 0.340 49 Y C 0.570 176.370 175.900 -0.166 0.000 0.975 49 Y CA -0.168 57.869 58.100 -0.104 0.000 1.089 49 Y CB 2.076 40.499 38.460 -0.063 0.000 1.192 49 Y HN 0.169 nan 8.280 nan 0.000 0.454 50 S N 3.282 118.830 115.700 -0.253 0.000 2.687 50 S HA 0.659 5.129 4.470 0.000 0.000 0.283 50 S C -1.098 173.318 174.600 -0.307 0.000 1.170 50 S CA -0.521 57.503 58.200 -0.293 0.000 1.008 50 S CB 0.460 63.447 63.200 -0.355 0.000 1.026 50 S HN 0.427 nan 8.310 nan 0.000 0.541 51 I N 3.061 123.607 120.570 -0.040 0.000 2.437 51 I HA 0.354 4.524 4.170 0.000 0.000 0.279 51 I C 0.025 176.304 176.117 0.271 0.000 1.028 51 I CA -0.270 61.106 61.300 0.127 0.000 1.142 51 I CB 0.675 38.746 38.000 0.119 0.000 1.266 51 I HN 0.452 nan 8.210 nan 0.000 0.461 52 S N 7.018 123.021 115.700 0.505 0.000 2.480 52 S HA 0.644 5.114 4.470 0.000 0.000 0.286 52 S C -0.027 174.836 174.600 0.439 0.000 1.180 52 S CA -0.606 57.889 58.200 0.491 0.000 1.075 52 S CB 0.937 64.440 63.200 0.504 0.000 0.996 52 S HN 0.473 nan 8.310 nan 0.000 0.487 53 K N 1.994 122.642 120.400 0.414 0.000 2.378 53 K HA 0.775 5.095 4.320 0.000 0.000 0.244 53 K C -1.122 175.790 176.600 0.519 0.000 1.039 53 K CA -1.018 55.464 56.287 0.326 0.000 0.863 53 K CB 1.987 34.637 32.500 0.250 0.000 1.326 53 K HN 0.745 nan 8.250 nan 0.000 0.460 54 W N -0.580 120.753 121.300 0.055 0.000 3.241 54 W HA 0.263 4.923 4.660 0.000 0.000 0.334 54 W C -2.078 174.362 176.519 -0.132 0.000 0.936 54 W CA -0.697 56.640 57.345 -0.014 0.000 0.965 54 W CB -0.110 29.336 29.460 -0.023 0.000 1.429 54 W HN 0.614 nan 8.180 nan 0.000 0.541 55 E N 1.694 121.822 120.200 -0.120 0.000 2.299 55 E HA 0.876 5.226 4.350 0.000 0.000 0.260 55 E C -1.018 175.490 176.600 -0.153 0.000 0.944 55 E CA -1.103 55.038 56.400 -0.432 0.000 0.815 55 E CB 2.010 31.242 29.700 -0.780 0.000 1.252 55 E HN 0.925 nan 8.360 nan 0.000 0.418 56 A N 0.717 123.394 122.820 -0.237 0.000 2.359 56 A HA 0.569 4.889 4.320 0.000 0.000 0.303 56 A C -0.626 176.879 177.584 -0.131 0.000 1.066 56 A CA -0.832 51.142 52.037 -0.106 0.000 0.730 56 A CB 1.255 20.205 19.000 -0.084 0.000 1.211 56 A HN 0.405 nan 8.150 nan 0.000 0.439 57 S N 1.172 116.822 115.700 -0.083 0.000 2.562 57 S HA 0.343 4.813 4.470 0.000 0.000 0.281 57 S C 1.077 175.640 174.600 -0.061 0.000 1.333 57 S CA 0.295 58.452 58.200 -0.072 0.000 1.052 57 S CB 0.710 63.883 63.200 -0.045 0.000 0.884 57 S HN 1.247 nan 8.310 nan 0.000 0.506 58 S N 2.101 117.768 115.700 -0.055 0.000 2.596 58 S HA 0.167 4.637 4.470 0.000 0.000 0.260 58 S C -0.579 174.002 174.600 -0.031 0.000 1.336 58 S CA -0.292 57.883 58.200 -0.042 0.000 0.993 58 S CB 0.398 63.579 63.200 -0.032 0.000 0.923 58 S HN 0.623 nan 8.310 nan 0.000 0.567 59 D N 0.533 120.918 120.400 -0.026 0.000 2.350 59 D HA 0.562 5.202 4.640 0.000 0.000 0.245 59 D C -0.465 175.826 176.300 -0.015 0.000 1.036 59 D CA -0.164 53.825 54.000 -0.020 0.000 0.848 59 D CB 1.660 42.449 40.800 -0.018 0.000 1.307 59 D HN 0.835 nan 8.370 nan 0.000 0.469 60 A N 2.344 125.156 122.820 -0.014 0.000 2.524 60 A HA 0.165 4.485 4.320 0.000 0.000 0.271 60 A C 0.243 177.819 177.584 -0.014 0.000 1.097 60 A CA 0.155 52.183 52.037 -0.014 0.000 0.791 60 A CB -0.654 18.339 19.000 -0.012 0.000 1.028 60 A HN 0.484 nan 8.150 nan 0.000 0.518 61 I N 2.999 123.556 120.570 -0.021 0.000 2.577 61 I HA 0.605 4.775 4.170 0.000 0.000 0.300 61 I C 0.789 176.884 176.117 -0.037 0.000 0.990 61 I CA 0.342 61.626 61.300 -0.026 0.000 1.283 61 I CB 1.777 39.753 38.000 -0.040 0.000 1.411 61 I HN 0.707 nan 8.210 nan 0.000 0.515 62 T N 4.156 118.689 114.554 -0.034 0.000 2.893 62 T HA 0.707 5.057 4.350 0.000 0.000 0.279 62 T C 1.237 175.898 174.700 -0.065 0.000 0.991 62 T CA 0.015 62.094 62.100 -0.036 0.000 0.950 62 T CB 0.859 69.721 68.868 -0.011 0.000 1.223 62 T HN 1.028 nan 8.240 nan 0.000 0.585 63 A N 1.528 124.320 122.820 -0.047 0.000 2.428 63 A HA -0.226 4.094 4.320 0.000 0.000 0.232 63 A C 1.887 179.412 177.584 -0.098 0.000 1.624 63 A CA 2.721 54.726 52.037 -0.053 0.000 0.985 63 A CB -1.378 17.611 19.000 -0.017 0.000 0.733 63 A HN 0.894 nan 8.150 nan 0.000 0.525 64 K N -1.102 119.275 120.400 -0.038 0.000 2.413 64 K HA 0.522 4.842 4.320 0.000 0.000 0.204 64 K C 0.402 177.068 176.600 0.110 0.000 1.041 64 K CA 0.395 56.689 56.287 0.011 0.000 1.082 64 K CB 0.590 33.191 32.500 0.169 0.000 0.871 64 K HN 0.658 nan 8.250 nan 0.000 0.535 65 A N 0.834 123.678 122.820 0.040 0.000 2.366 65 A HA 0.293 4.613 4.320 0.000 0.000 0.250 65 A C 0.211 177.870 177.584 0.125 0.000 1.099 65 A CA 0.173 52.269 52.037 0.098 0.000 0.794 65 A CB 0.279 19.314 19.000 0.059 0.000 1.056 65 A HN 0.200 nan 8.150 nan 0.000 0.499 66 T N 0.192 114.863 114.554 0.195 0.000 2.937 66 T HA 0.497 4.847 4.350 0.000 0.000 0.297 66 T C -0.514 174.334 174.700 0.246 0.000 0.991 66 T CA -1.003 61.257 62.100 0.267 0.000 0.990 66 T CB 0.502 69.639 68.868 0.449 0.000 0.991 66 T HN 0.608 nan 8.240 nan 0.000 0.440 67 N N 2.060 120.871 118.700 0.184 0.000 2.431 67 N HA 0.864 5.604 4.740 0.000 0.000 0.289 67 N C -0.212 175.371 175.510 0.121 0.000 1.277 67 N CA -0.537 52.590 53.050 0.127 0.000 0.972 67 N CB 1.171 39.691 38.487 0.055 0.000 1.143 67 N HN 1.073 nan 8.380 nan 0.000 0.578 68 A N -0.536 122.281 122.820 -0.005 0.000 2.609 68 A HA 0.779 5.099 4.320 0.000 0.000 0.291 68 A C -1.551 175.918 177.584 -0.192 0.000 1.096 68 A CA -0.624 51.276 52.037 -0.228 0.000 0.684 68 A CB 1.214 20.053 19.000 -0.268 0.000 1.282 68 A HN 0.546 nan 8.150 nan 0.000 0.412 69 M N 1.134 120.570 119.600 -0.272 0.000 2.272 69 M HA 0.265 4.745 4.480 0.000 0.000 0.240 69 M C -0.387 175.813 176.300 -0.168 0.000 0.991 69 M CA -0.377 54.823 55.300 -0.167 0.000 1.008 69 M CB 1.514 34.039 32.600 -0.125 0.000 2.221 69 M HN 0.496 nan 8.290 nan 0.000 0.469 70 S N 2.477 118.105 115.700 -0.121 0.000 2.673 70 S HA 0.151 4.621 4.470 0.000 0.000 0.308 70 S C -0.202 174.353 174.600 -0.075 0.000 1.246 70 S CA -0.182 57.960 58.200 -0.097 0.000 1.077 70 S CB -0.139 63.023 63.200 -0.062 0.000 0.814 70 S HN 0.509 nan 8.310 nan 0.000 0.503 71 I N 5.647 126.172 120.570 -0.075 0.000 2.428 71 I HA 0.442 4.612 4.170 0.000 0.000 0.289 71 I C 0.448 176.592 176.117 0.044 0.000 1.019 71 I CA 0.243 61.535 61.300 -0.014 0.000 1.351 71 I CB 1.172 39.145 38.000 -0.044 0.000 1.412 71 I HN 0.639 nan 8.210 nan 0.000 0.513 72 T N 6.031 120.649 114.554 0.107 0.000 2.887 72 T HA 0.722 5.072 4.350 0.000 0.000 0.288 72 T C -0.303 174.447 174.700 0.084 0.000 1.021 72 T CA -0.947 61.187 62.100 0.058 0.000 1.000 72 T CB 1.220 70.074 68.868 -0.023 0.000 1.034 72 T HN 0.503 nan 8.240 nan 0.000 0.467 73 L N 0.383 121.553 121.223 -0.088 0.000 2.479 73 L HA 0.786 5.126 4.340 0.000 0.000 0.249 73 L C -2.500 174.034 176.870 -0.561 0.000 1.178 73 L CA -2.313 52.263 54.840 -0.440 0.000 0.811 73 L CB -1.251 40.649 42.059 -0.265 0.000 1.187 73 L HN 0.424 nan 8.230 nan 0.000 0.480 74 P HA 0.230 nan 4.420 nan 0.000 0.287 74 P C 0.260 177.418 177.300 -0.236 0.000 1.270 74 P CA -0.375 62.433 63.100 -0.487 0.000 0.844 74 P CB 0.592 31.951 31.700 -0.567 0.000 1.068 75 H N 2.434 121.355 119.070 -0.249 0.000 2.368 75 H HA -0.224 4.332 4.556 0.000 0.000 0.292 75 H C 1.384 176.596 175.328 -0.194 0.000 1.117 75 H CA 2.333 58.265 56.048 -0.193 0.000 1.231 75 H CB -0.053 29.610 29.762 -0.164 0.000 1.359 75 H HN 0.444 nan 8.280 nan 0.000 0.490 76 E N 0.916 121.069 120.200 -0.080 0.000 2.026 76 E HA -0.212 4.138 4.350 0.000 0.000 0.206 76 E C 2.487 179.025 176.600 -0.103 0.000 1.028 76 E CA 1.754 58.050 56.400 -0.172 0.000 0.845 76 E CB -1.181 28.432 29.700 -0.146 0.000 0.772 76 E HN 0.676 nan 8.360 nan 0.000 0.462 77 L N -0.369 120.795 121.223 -0.098 0.000 2.622 77 L HA 0.189 4.529 4.340 0.000 0.000 0.233 77 L C 1.331 178.154 176.870 -0.079 0.000 1.156 77 L CA 0.471 55.259 54.840 -0.088 0.000 0.866 77 L CB -0.149 41.817 42.059 -0.155 0.000 0.980 77 L HN -0.214 nan 8.230 nan 0.000 0.448 78 S N 0.349 116.012 115.700 -0.061 0.000 2.815 78 S HA 0.139 4.609 4.470 0.000 0.000 0.254 78 S C 0.578 175.170 174.600 -0.013 0.000 1.197 78 S CA -0.149 58.017 58.200 -0.057 0.000 1.216 78 S CB -0.350 62.792 63.200 -0.097 0.000 0.871 78 S HN 0.579 nan 8.310 nan 0.000 0.473 79 S N 0.299 115.992 115.700 -0.013 0.000 2.501 79 S HA 0.395 4.865 4.470 0.000 0.000 0.301 79 S C 0.893 175.489 174.600 -0.008 0.000 1.096 79 S CA -0.602 57.596 58.200 -0.002 0.000 1.063 79 S CB 1.376 64.575 63.200 -0.003 0.000 1.042 79 S HN 0.228 nan 8.310 nan 0.000 0.494 80 E N 2.765 122.961 120.200 -0.006 0.000 2.209 80 E HA -0.137 4.213 4.350 0.000 0.000 0.196 80 E C 1.837 178.438 176.600 0.002 0.000 0.993 80 E CA 1.479 57.876 56.400 -0.006 0.000 0.819 80 E CB -0.052 29.644 29.700 -0.006 0.000 0.745 80 E HN 0.751 nan 8.360 nan 0.000 0.477 81 K N -0.116 120.290 120.400 0.009 0.000 2.155 81 K HA -0.092 4.228 4.320 0.000 0.000 0.203 81 K C 1.022 177.636 176.600 0.023 0.000 1.052 81 K CA 1.360 57.658 56.287 0.019 0.000 0.948 81 K CB 0.056 32.572 32.500 0.027 0.000 0.728 81 K HN 0.060 nan 8.250 nan 0.000 0.448 82 N N 0.630 119.341 118.700 0.018 0.000 2.356 82 N HA -0.029 4.711 4.740 0.000 0.000 0.178 82 N C 1.261 176.773 175.510 0.003 0.000 1.075 82 N CA 0.460 53.522 53.050 0.019 0.000 0.889 82 N CB 0.222 38.720 38.487 0.018 0.000 0.999 82 N HN 0.088 nan 8.380 nan 0.000 0.464 83 K N 1.429 121.825 120.400 -0.006 0.000 2.026 83 K HA -0.011 4.309 4.320 0.000 0.000 0.208 83 K C 0.671 177.271 176.600 -0.000 0.000 1.048 83 K CA 0.962 57.240 56.287 -0.014 0.000 0.929 83 K CB 0.051 32.539 32.500 -0.019 0.000 0.713 83 K HN 0.053 nan 8.250 nan 0.000 0.439 84 E N 0.833 121.038 120.200 0.008 0.000 2.594 84 E HA 0.020 4.370 4.350 0.000 0.000 0.300 84 E C -0.655 175.961 176.600 0.027 0.000 1.568 84 E CA 0.014 56.424 56.400 0.016 0.000 1.811 84 E CB -0.394 29.316 29.700 0.015 0.000 1.458 84 E HN 0.069 nan 8.360 nan 0.000 0.470 85 L N 0.843 122.085 121.223 0.032 0.000 2.334 85 L HA 0.291 4.631 4.340 0.000 0.000 0.270 85 L C -0.060 176.854 176.870 0.074 0.000 1.018 85 L CA -0.668 54.201 54.840 0.048 0.000 0.811 85 L CB 1.136 43.226 42.059 0.052 0.000 1.271 85 L HN -0.204 nan 8.230 nan 0.000 0.443 86 K N 0.949 121.406 120.400 0.095 0.000 2.098 86 K HA 0.651 4.971 4.320 0.000 0.000 0.258 86 K C -0.864 175.894 176.600 0.264 0.000 0.973 86 K CA -0.449 55.931 56.287 0.155 0.000 0.898 86 K CB 1.667 34.266 32.500 0.165 0.000 1.057 86 K HN 0.337 nan 8.250 nan 0.000 0.447 87 V N -0.324 119.764 119.914 0.290 0.000 2.994 87 V HA 0.914 5.034 4.120 0.000 0.000 0.318 87 V C 0.055 176.336 176.094 0.311 0.000 1.085 87 V CA -0.187 62.329 62.300 0.361 0.000 0.998 87 V CB 1.701 33.666 31.823 0.238 0.000 1.063 87 V HN 0.751 nan 8.190 nan 0.000 0.447 88 G N 2.968 111.894 108.800 0.210 0.000 3.135 88 G HA2 0.488 4.448 3.960 0.000 0.000 0.159 88 G HA3 0.488 4.448 3.960 0.000 0.000 0.159 88 G C -0.344 174.582 174.900 0.044 0.000 1.244 88 G CA -0.891 44.175 45.100 -0.057 0.000 0.965 88 G HN 1.136 nan 8.290 nan 0.000 0.599 89 R N -1.328 119.164 120.500 -0.013 0.000 2.643 89 R HA 0.570 4.910 4.340 0.000 0.000 0.270 89 R C -0.809 175.560 176.300 0.115 0.000 1.061 89 R CA -0.399 55.736 56.100 0.058 0.000 1.107 89 R CB 1.255 31.563 30.300 0.014 0.000 0.999 89 R HN 0.569 nan 8.270 nan 0.000 0.460 90 V N 3.646 123.668 119.914 0.180 0.000 3.048 90 V HA 0.621 4.741 4.120 0.000 0.000 0.303 90 V C -1.598 174.638 176.094 0.238 0.000 1.214 90 V CA -0.943 61.467 62.300 0.183 0.000 0.984 90 V CB 2.121 34.042 31.823 0.164 0.000 1.054 90 V HN 0.850 nan 8.190 nan 0.000 0.430 91 L N 6.147 127.486 121.223 0.194 0.000 2.350 91 L HA 0.934 5.274 4.340 0.000 0.000 0.260 91 L C -1.831 175.144 176.870 0.174 0.000 1.015 91 L CA -0.639 54.351 54.840 0.250 0.000 0.821 91 L CB 2.183 44.383 42.059 0.234 0.000 1.370 91 L HN 0.877 nan 8.230 nan 0.000 0.416 92 L N 1.849 123.196 121.223 0.207 0.000 2.401 92 L HA 0.745 5.085 4.340 0.000 0.000 0.266 92 L C -1.697 175.314 176.870 0.234 0.000 0.991 92 L CA -0.290 54.604 54.840 0.090 0.000 0.818 92 L CB 1.661 43.706 42.059 -0.024 0.000 1.321 92 L HN 1.105 nan 8.230 nan 0.000 0.413 93 W N 4.228 125.566 121.300 0.063 0.000 3.003 93 W HA 0.761 5.421 4.660 0.000 0.000 0.362 93 W C -2.048 174.538 176.519 0.111 0.000 1.213 93 W CA -1.067 56.316 57.345 0.063 0.000 1.157 93 W CB 1.421 30.887 29.460 0.010 0.000 1.493 93 W HN 0.696 nan 8.180 nan 0.000 0.589 94 L N 0.792 122.210 121.223 0.326 0.000 2.493 94 L HA 0.798 5.139 4.340 0.000 0.000 0.265 94 L C -0.400 176.655 176.870 0.309 0.000 0.954 94 L CA -0.720 54.179 54.840 0.099 0.000 0.844 94 L CB 1.246 43.345 42.059 0.066 0.000 1.302 94 L HN 0.642 nan 8.230 nan 0.000 0.405 95 G N 4.577 113.528 108.800 0.252 0.000 2.332 95 G HA2 0.658 4.618 3.960 0.000 0.000 0.310 95 G HA3 0.658 4.618 3.960 0.000 0.000 0.310 95 G C -0.461 174.542 174.900 0.172 0.000 1.123 95 G CA -0.457 44.842 45.100 0.332 0.000 0.873 95 G HN 0.631 nan 8.290 nan 0.000 0.460 96 L N 0.811 122.117 121.223 0.138 0.000 2.491 96 L HA 0.670 5.010 4.340 0.000 0.000 0.254 96 L C -0.469 176.443 176.870 0.069 0.000 1.048 96 L CA -1.374 53.516 54.840 0.083 0.000 0.855 96 L CB 0.957 43.057 42.059 0.068 0.000 1.466 96 L HN 0.407 nan 8.230 nan 0.000 0.409 97 L N 2.773 124.024 121.223 0.047 0.000 2.499 97 L HA 0.173 4.513 4.340 0.000 0.000 0.281 97 L C -0.987 175.904 176.870 0.036 0.000 1.234 97 L CA -0.272 54.591 54.840 0.038 0.000 0.839 97 L CB 0.376 42.450 42.059 0.025 0.000 1.104 97 L HN 0.611 nan 8.230 nan 0.000 0.500 98 P HA -0.090 nan 4.420 nan 0.000 0.214 98 P C 0.065 177.378 177.300 0.022 0.000 1.162 98 P CA 0.783 63.900 63.100 0.028 0.000 0.874 98 P CB -0.033 31.682 31.700 0.025 0.000 0.784 99 S N 1.859 117.569 115.700 0.017 0.000 3.024 99 S HA 0.309 4.779 4.470 0.000 0.000 0.316 99 S C 0.573 175.179 174.600 0.010 0.000 1.197 99 S CA -0.704 57.503 58.200 0.012 0.000 1.097 99 S CB -1.052 62.154 63.200 0.009 0.000 1.471 99 S HN 0.113 nan 8.310 nan 0.000 0.543 100 V N -0.187 119.733 119.914 0.010 0.000 2.435 100 V HA 0.881 5.001 4.120 0.000 0.000 0.290 100 V C 0.232 176.325 176.094 -0.001 0.000 1.030 100 V CA -1.388 60.916 62.300 0.006 0.000 0.881 100 V CB 0.908 32.739 31.823 0.013 0.000 0.983 100 V HN 0.717 nan 8.190 nan 0.000 0.445 101 A N 4.354 127.168 122.820 -0.010 0.000 2.437 101 A HA 0.745 5.065 4.320 0.000 0.000 0.303 101 A C 1.143 178.713 177.584 -0.025 0.000 1.324 101 A CA 0.539 52.566 52.037 -0.017 0.000 0.983 101 A CB -0.918 18.067 19.000 -0.025 0.000 1.142 101 A HN 2.735 nan 8.150 nan 0.000 0.541 102 G N 1.620 110.412 108.800 -0.013 0.000 2.750 102 G HA2 -0.105 3.855 3.960 0.000 0.000 0.228 102 G HA3 -0.105 3.855 3.960 0.000 0.000 0.228 102 G C 0.021 174.920 174.900 -0.002 0.000 1.367 102 G CA 0.021 45.115 45.100 -0.010 0.000 0.871 102 G HN 1.289 nan 8.290 nan 0.000 0.560 103 R N -0.134 120.374 120.500 0.013 0.000 2.732 103 R HA 0.778 5.118 4.340 0.000 0.000 0.278 103 R C -0.129 176.200 176.300 0.048 0.000 0.976 103 R CA -0.287 55.833 56.100 0.033 0.000 0.963 103 R CB 1.395 31.723 30.300 0.046 0.000 1.150 103 R HN 1.603 nan 8.270 nan 0.000 0.478 104 I N -1.044 119.566 120.570 0.067 0.000 3.181 104 I HA 0.578 4.748 4.170 0.000 0.000 0.311 104 I C -1.681 174.526 176.117 0.150 0.000 1.287 104 I CA -1.057 60.308 61.300 0.109 0.000 0.958 104 I CB 1.701 39.691 38.000 -0.016 0.000 1.294 104 I HN 0.683 nan 8.210 nan 0.000 0.467 105 K N 2.159 122.687 120.400 0.213 0.000 2.409 105 K HA 1.033 5.353 4.320 0.000 0.000 0.252 105 K C -1.134 175.661 176.600 0.326 0.000 1.036 105 K CA -0.708 55.702 56.287 0.205 0.000 0.871 105 K CB 2.293 34.873 32.500 0.132 0.000 1.374 105 K HN 1.074 nan 8.250 nan 0.000 0.459 106 A N -0.216 122.868 122.820 0.440 0.000 2.594 106 A HA 0.686 5.006 4.320 0.000 0.000 0.296 106 A C -0.924 176.889 177.584 0.381 0.000 1.056 106 A CA -0.585 51.766 52.037 0.523 0.000 0.693 106 A CB 0.150 19.325 19.000 0.291 0.000 1.278 106 A HN 1.066 nan 8.150 nan 0.000 0.408 107 C N -0.458 118.976 119.300 0.225 0.000 3.276 107 C HA 0.977 5.437 4.460 0.000 0.000 0.361 107 C C -0.633 174.417 174.990 0.100 0.000 3.667 107 C CA -0.180 58.938 59.018 0.166 0.000 1.341 107 C CB 1.000 28.779 27.740 0.065 0.000 4.126 107 C HN 2.531 nan 8.230 nan 0.000 0.474 108 V N 0.459 120.462 119.914 0.149 0.000 2.915 108 V HA 0.771 4.891 4.120 0.000 0.000 0.282 108 V C -0.781 175.465 176.094 0.253 0.000 1.445 108 V CA 0.821 63.200 62.300 0.132 0.000 0.953 108 V CB 1.038 32.802 31.823 -0.098 0.000 1.140 108 V HN 2.647 nan 8.190 nan 0.000 0.440 109 A N 4.099 127.096 122.820 0.294 0.000 2.609 109 A HA 0.890 5.210 4.320 0.000 0.000 0.291 109 A C -0.743 176.976 177.584 0.224 0.000 1.096 109 A CA -0.733 51.468 52.037 0.273 0.000 0.684 109 A CB 1.504 20.576 19.000 0.118 0.000 1.282 109 A HN 1.086 nan 8.150 nan 0.000 0.412 110 E N 1.620 121.920 120.200 0.167 0.000 2.608 110 E HA 0.003 4.353 4.350 0.000 0.000 0.259 110 E C 0.401 177.066 176.600 0.109 0.000 0.951 110 E CA 0.544 56.999 56.400 0.092 0.000 0.945 110 E CB 0.248 29.995 29.700 0.079 0.000 0.916 110 E HN 0.484 nan 8.360 nan 0.000 0.477 111 K N 4.395 124.851 120.400 0.093 0.000 2.524 111 K HA -0.320 4.000 4.320 0.000 0.000 0.233 111 K C -0.449 176.227 176.600 0.127 0.000 1.251 111 K CA 0.136 56.495 56.287 0.121 0.000 1.383 111 K CB -0.110 32.422 32.500 0.053 0.000 1.044 111 K HN 0.372 nan 8.250 nan 0.000 0.461 112 Q N 1.140 121.045 119.800 0.176 0.000 2.333 112 Q HA -0.079 4.261 4.340 0.000 0.000 0.299 112 Q C 1.038 177.058 176.000 0.033 0.000 1.067 112 Q CA 0.798 56.603 55.803 0.003 0.000 0.943 112 Q CB 1.101 29.644 28.738 -0.325 0.000 1.233 112 Q HN 0.655 nan 8.270 nan 0.000 0.401 113 A N 3.413 126.231 122.820 -0.003 0.000 1.855 113 A HA -0.065 4.255 4.320 0.000 0.000 0.213 113 A C 0.776 178.365 177.584 0.008 0.000 1.195 113 A CA 0.885 52.929 52.037 0.012 0.000 0.610 113 A CB 0.231 19.233 19.000 0.004 0.000 0.837 113 A HN 0.551 nan 8.150 nan 0.000 0.444 114 Q N -0.659 119.125 119.800 -0.028 0.000 2.278 114 Q HA 0.636 4.976 4.340 0.000 0.000 0.257 114 Q C 0.759 176.708 176.000 -0.085 0.000 0.928 114 Q CA 0.245 56.033 55.803 -0.026 0.000 0.932 114 Q CB 1.470 30.192 28.738 -0.026 0.000 1.221 114 Q HN 0.311 nan 8.270 nan 0.000 0.434 115 A N 3.870 126.687 122.820 -0.004 0.000 1.898 115 A HA -0.149 4.171 4.320 0.000 0.000 0.216 115 A C 1.634 179.202 177.584 -0.025 0.000 1.181 115 A CA 1.581 53.626 52.037 0.014 0.000 0.620 115 A CB -0.091 19.049 19.000 0.233 0.000 0.819 115 A HN 0.757 nan 8.150 nan 0.000 0.442 116 E N -0.267 119.990 120.200 0.095 0.000 2.152 116 E HA 0.057 4.407 4.350 0.000 0.000 0.192 116 E C 2.089 178.777 176.600 0.147 0.000 0.983 116 E CA 0.907 57.434 56.400 0.213 0.000 0.818 116 E CB -0.303 29.478 29.700 0.136 0.000 0.758 116 E HN 0.561 nan 8.360 nan 0.000 0.467 117 A N 0.897 123.709 122.820 -0.013 0.000 2.084 117 A HA -0.201 4.119 4.320 0.000 0.000 0.221 117 A C 2.306 179.813 177.584 -0.129 0.000 1.161 117 A CA 1.647 53.652 52.037 -0.053 0.000 0.653 117 A CB -0.775 18.179 19.000 -0.075 0.000 0.802 117 A HN 0.324 nan 8.150 nan 0.000 0.457 118 A N -0.408 122.211 122.820 -0.334 0.000 1.873 118 A HA -0.141 4.179 4.320 0.000 0.000 0.218 118 A C 1.836 179.211 177.584 -0.348 0.000 1.193 118 A CA 1.697 53.423 52.037 -0.519 0.000 0.629 118 A CB -0.961 17.397 19.000 -1.070 0.000 0.826 118 A HN 0.559 nan 8.150 nan 0.000 0.447 119 F N 0.445 120.352 119.950 -0.072 0.000 2.494 119 F HA -0.146 4.381 4.527 0.000 0.000 0.298 119 F C 2.485 178.260 175.800 -0.042 0.000 1.106 119 F CA 1.299 59.281 58.000 -0.031 0.000 1.452 119 F CB -0.190 38.783 39.000 -0.044 0.000 1.085 119 F HN 0.353 nan 8.300 nan 0.000 0.569 120 Q N -0.948 118.898 119.800 0.076 0.000 2.425 120 Q HA 0.049 4.389 4.340 0.000 0.000 0.204 120 Q C 1.880 177.881 176.000 0.002 0.000 0.933 120 Q CA 0.791 56.614 55.803 0.033 0.000 0.939 120 Q CB 0.500 29.246 28.738 0.013 0.000 1.044 120 Q HN 0.457 nan 8.270 nan 0.000 0.513 121 V N -0.643 119.260 119.914 -0.018 0.000 3.408 121 V HA 0.330 4.450 4.120 0.000 0.000 0.263 121 V C 0.164 176.245 176.094 -0.022 0.000 1.503 121 V CA 0.338 62.624 62.300 -0.024 0.000 1.046 121 V CB 0.803 32.608 31.823 -0.029 0.000 0.851 121 V HN 0.178 nan 8.190 nan 0.000 0.435 122 A N 1.669 124.478 122.820 -0.018 0.000 2.531 122 A HA 0.278 4.598 4.320 0.000 0.000 0.236 122 A C 1.468 179.022 177.584 -0.050 0.000 1.062 122 A CA 0.551 52.599 52.037 0.019 0.000 0.760 122 A CB 0.160 19.208 19.000 0.081 0.000 0.995 122 A HN 0.593 nan 8.150 nan 0.000 0.501 123 L N 1.547 122.691 121.223 -0.132 0.000 2.012 123 L HA 0.042 4.382 4.340 0.000 0.000 0.210 123 L C 0.835 177.523 176.870 -0.304 0.000 1.073 123 L CA 3.072 57.760 54.840 -0.253 0.000 0.748 123 L CB -1.410 40.431 42.059 -0.362 0.000 0.891 123 L HN 0.879 nan 8.230 nan 0.000 0.431 124 A N -1.046 121.492 122.820 -0.470 0.000 2.485 124 A HA 0.675 4.995 4.320 0.000 0.000 0.292 124 A C -0.996 176.534 177.584 -0.090 0.000 1.147 124 A CA -0.082 51.755 52.037 -0.332 0.000 0.750 124 A CB 1.956 20.656 19.000 -0.500 0.000 1.331 124 A HN 0.119 nan 8.150 nan 0.000 0.419 125 V N 0.337 120.264 119.914 0.022 0.000 2.653 125 V HA 0.578 4.698 4.120 0.000 0.000 0.298 125 V C -0.048 176.141 176.094 0.159 0.000 1.097 125 V CA 0.045 62.436 62.300 0.151 0.000 0.908 125 V CB 1.247 33.180 31.823 0.183 0.000 1.024 125 V HN 1.864 nan 8.190 nan 0.000 0.435 126 A N 4.914 127.857 122.820 0.205 0.000 2.496 126 A HA 0.402 4.722 4.320 0.000 0.000 0.278 126 A C 0.007 177.692 177.584 0.169 0.000 1.137 126 A CA 0.371 52.518 52.037 0.184 0.000 0.805 126 A CB -0.193 18.928 19.000 0.203 0.000 1.077 126 A HN 0.802 nan 8.150 nan 0.000 0.513 127 D N 1.925 122.402 120.400 0.128 0.000 2.185 127 D HA 0.312 4.952 4.640 0.000 0.000 0.247 127 D C 1.251 177.608 176.300 0.094 0.000 1.027 127 D CA 0.264 54.329 54.000 0.108 0.000 0.861 127 D CB 1.987 42.834 40.800 0.078 0.000 1.202 127 D HN 0.388 nan 8.370 nan 0.000 0.453 128 S N 1.952 117.705 115.700 0.089 0.000 2.406 128 S HA -0.122 4.348 4.470 0.000 0.000 0.224 128 S C 1.885 176.518 174.600 0.056 0.000 1.030 128 S CA 1.463 59.707 58.200 0.075 0.000 0.958 128 S CB -0.013 63.228 63.200 0.070 0.000 0.811 128 S HN 0.366 nan 8.310 nan 0.000 0.489 129 S N 0.918 116.649 115.700 0.051 0.000 2.400 129 S HA 0.026 4.496 4.470 0.000 0.000 0.232 129 S C 0.856 175.475 174.600 0.032 0.000 1.025 129 S CA 0.735 58.958 58.200 0.037 0.000 0.993 129 S CB -0.459 62.761 63.200 0.033 0.000 0.808 129 S HN 0.539 nan 8.310 nan 0.000 0.478 130 K N 1.077 121.499 120.400 0.037 0.000 2.180 130 K HA 0.080 4.400 4.320 0.000 0.000 0.251 130 K C 1.086 177.703 176.600 0.028 0.000 1.014 130 K CA -0.128 56.177 56.287 0.030 0.000 0.913 130 K CB 0.286 32.807 32.500 0.035 0.000 1.008 130 K HN 0.271 nan 8.250 nan 0.000 0.490 131 E N 0.477 120.687 120.200 0.018 0.000 2.216 131 E HA -0.082 4.268 4.350 0.000 0.000 0.192 131 E C 0.073 176.681 176.600 0.012 0.000 0.988 131 E CA 0.508 56.915 56.400 0.011 0.000 0.834 131 E CB 0.413 30.113 29.700 0.002 0.000 0.772 131 E HN 0.364 nan 8.360 nan 0.000 0.479 132 V N 0.946 120.872 119.914 0.019 0.000 2.277 132 V HA 0.227 4.347 4.120 0.000 0.000 0.269 132 V C 0.231 176.359 176.094 0.057 0.000 1.036 132 V CA -0.873 61.440 62.300 0.023 0.000 0.821 132 V CB 0.773 32.604 31.823 0.012 0.000 1.052 132 V HN -0.007 nan 8.190 nan 0.000 0.462 133 V N 2.275 122.235 119.914 0.077 0.000 2.055 133 V HA 0.851 4.971 4.120 0.000 0.000 0.248 133 V C 0.582 176.788 176.094 0.186 0.000 1.476 133 V CA 0.593 62.969 62.300 0.127 0.000 1.417 133 V CB -1.281 30.626 31.823 0.140 0.000 1.465 133 V HN 1.585 nan 8.190 nan 0.000 0.502 134 A N 2.297 125.217 122.820 0.167 0.000 2.549 134 A HA 0.931 5.251 4.320 0.000 0.000 0.291 134 A C -0.703 176.982 177.584 0.167 0.000 1.034 134 A CA -0.213 51.954 52.037 0.216 0.000 0.655 134 A CB 0.936 20.082 19.000 0.245 0.000 1.299 134 A HN 1.977 nan 8.150 nan 0.000 0.427 135 A N 0.683 123.633 122.820 0.216 0.000 2.386 135 A HA 0.781 5.101 4.320 0.000 0.000 0.311 135 A C -0.852 176.841 177.584 0.182 0.000 1.068 135 A CA -0.510 51.621 52.037 0.157 0.000 0.743 135 A CB 1.333 20.470 19.000 0.228 0.000 1.258 135 A HN 1.252 nan 8.150 nan 0.000 0.429 136 M N 2.665 122.255 119.600 -0.017 0.000 2.066 136 M HA 0.407 4.887 4.480 0.000 0.000 0.340 136 M C -1.755 174.461 176.300 -0.141 0.000 1.053 136 M CA -1.490 53.825 55.300 0.025 0.000 0.983 136 M CB -0.089 32.510 32.600 -0.002 0.000 1.520 136 M HN 0.566 nan 8.290 nan 0.000 0.428 137 Y N 2.577 122.882 120.300 0.008 0.000 2.832 137 Y HA 0.252 4.802 4.550 0.000 0.000 0.372 137 Y C 0.856 176.736 175.900 -0.034 0.000 1.238 137 Y CA -0.674 57.401 58.100 -0.041 0.000 1.713 137 Y CB -0.661 37.803 38.460 0.008 0.000 1.809 137 Y HN 0.528 nan 8.280 nan 0.000 0.472 138 T N -1.662 112.902 114.554 0.016 0.000 2.817 138 T HA 0.029 4.379 4.350 0.000 0.000 0.295 138 T C 0.925 175.611 174.700 -0.022 0.000 0.958 138 T CA 0.126 62.227 62.100 0.001 0.000 1.157 138 T CB 0.751 69.601 68.868 -0.030 0.000 0.898 138 T HN 0.803 nan 8.240 nan 0.000 0.536 139 D N 2.026 122.425 120.400 -0.001 0.000 2.853 139 D HA -0.388 4.252 4.640 0.000 0.000 0.198 139 D C 1.228 177.514 176.300 -0.023 0.000 1.076 139 D CA 1.661 55.657 54.000 -0.006 0.000 1.019 139 D CB -1.288 39.497 40.800 -0.024 0.000 1.115 139 D HN 0.781 nan 8.370 nan 0.000 0.409 140 A N 0.008 122.782 122.820 -0.076 0.000 1.940 140 A HA 0.061 4.381 4.320 0.000 0.000 0.219 140 A C 2.035 179.418 177.584 -0.334 0.000 1.176 140 A CA 1.797 53.678 52.037 -0.259 0.000 0.631 140 A CB -0.726 18.076 19.000 -0.329 0.000 0.814 140 A HN 0.477 nan 8.150 nan 0.000 0.446 141 F N -2.162 117.855 119.950 0.112 0.000 2.772 141 F HA 0.294 4.821 4.527 0.000 0.000 0.316 141 F C 0.635 176.478 175.800 0.072 0.000 1.114 141 F CA -0.888 57.164 58.000 0.086 0.000 1.191 141 F CB 0.531 39.579 39.000 0.080 0.000 1.065 141 F HN -0.070 nan 8.300 nan 0.000 0.534 142 R N 1.560 122.184 120.500 0.207 0.000 2.486 142 R HA 0.301 4.641 4.340 0.000 0.000 0.303 142 R C 0.382 176.769 176.300 0.145 0.000 0.958 142 R CA 1.140 57.320 56.100 0.132 0.000 1.077 142 R CB -0.244 30.089 30.300 0.055 0.000 0.921 142 R HN 0.348 nan 8.270 nan 0.000 0.406 143 G N 1.933 110.828 108.800 0.157 0.000 3.292 143 G HA2 0.250 4.210 3.960 0.000 0.000 0.636 143 G HA3 0.250 4.210 3.960 0.000 0.000 0.636 143 G C -0.813 174.168 174.900 0.135 0.000 1.069 143 G CA -0.421 44.766 45.100 0.145 0.000 0.890 143 G HN 0.969 nan 8.290 nan 0.000 0.427 144 A N 1.869 124.760 122.820 0.119 0.000 2.599 144 A HA 0.801 5.121 4.320 0.000 0.000 0.306 144 A C 0.191 177.810 177.584 0.058 0.000 1.014 144 A CA 0.260 52.344 52.037 0.078 0.000 0.784 144 A CB 0.179 19.214 19.000 0.059 0.000 1.229 144 A HN 1.981 nan 8.150 nan 0.000 0.398 145 T N 3.068 117.644 114.554 0.035 0.000 2.718 145 T HA 0.017 4.367 4.350 0.000 0.000 0.265 145 T C 1.384 176.093 174.700 0.014 0.000 1.014 145 T CA 0.586 62.699 62.100 0.023 0.000 1.172 145 T CB -0.256 68.616 68.868 0.007 0.000 1.007 145 T HN 0.552 nan 8.240 nan 0.000 0.500 146 L N 3.112 124.349 121.223 0.024 0.000 2.834 146 L HA 0.007 4.347 4.340 0.000 0.000 0.252 146 L C 1.848 178.709 176.870 -0.014 0.000 1.152 146 L CA 0.743 55.590 54.840 0.012 0.000 0.898 146 L CB -0.554 41.507 42.059 0.003 0.000 1.078 146 L HN 0.915 nan 8.230 nan 0.000 0.439 147 G N -2.230 106.560 108.800 -0.018 0.000 2.659 147 G HA2 -0.102 3.858 3.960 0.000 0.000 0.197 147 G HA3 -0.102 3.858 3.960 0.000 0.000 0.197 147 G C 0.946 175.824 174.900 -0.038 0.000 1.099 147 G CA -0.114 44.969 45.100 -0.029 0.000 0.759 147 G HN 0.147 nan 8.290 nan 0.000 0.715 148 D N 1.755 122.133 120.400 -0.036 0.000 2.192 148 D HA -0.196 4.444 4.640 0.000 0.000 0.189 148 D C 2.700 178.948 176.300 -0.086 0.000 1.007 148 D CA 1.655 55.624 54.000 -0.051 0.000 0.859 148 D CB -0.367 40.404 40.800 -0.049 0.000 0.936 148 D HN 0.331 nan 8.370 nan 0.000 0.447 149 L N -0.427 120.728 121.223 -0.113 0.000 2.123 149 L HA -0.237 4.103 4.340 0.000 0.000 0.217 149 L C 2.411 179.213 176.870 -0.112 0.000 1.081 149 L CA 1.299 56.044 54.840 -0.159 0.000 0.772 149 L CB -1.205 40.782 42.059 -0.120 0.000 0.890 149 L HN 0.083 nan 8.230 nan 0.000 0.437 150 L N 0.148 121.330 121.223 -0.068 0.000 1.951 150 L HA -0.219 4.121 4.340 0.000 0.000 0.222 150 L C 1.159 177.992 176.870 -0.061 0.000 1.078 150 L CA 1.790 56.598 54.840 -0.053 0.000 0.778 150 L CB -1.324 40.708 42.059 -0.044 0.000 0.893 150 L HN 0.536 nan 8.230 nan 0.000 0.436 151 N N 0.570 119.236 118.700 -0.055 0.000 2.406 151 N HA 0.285 5.025 4.740 0.000 0.000 0.269 151 N C -0.971 174.504 175.510 -0.059 0.000 1.210 151 N CA 0.138 53.162 53.050 -0.044 0.000 0.966 151 N CB -0.273 38.196 38.487 -0.030 0.000 1.293 151 N HN 0.204 nan 8.380 nan 0.000 0.491 152 L N 2.894 124.081 121.223 -0.059 0.000 5.152 152 L HA 0.067 4.407 4.340 0.000 0.000 0.244 152 L C -1.344 175.471 176.870 -0.091 0.000 1.146 152 L CA -0.535 54.267 54.840 -0.063 0.000 1.166 152 L CB -0.646 41.322 42.059 -0.152 0.000 1.793 152 L HN 0.427 nan 8.230 nan 0.000 0.550 153 Q N 4.590 124.341 119.800 -0.082 0.000 2.189 153 Q HA 0.710 5.050 4.340 0.000 0.000 0.193 153 Q C 0.053 175.800 176.000 -0.422 0.000 1.034 153 Q CA -0.716 54.927 55.803 -0.267 0.000 1.062 153 Q CB 1.948 30.473 28.738 -0.355 0.000 1.118 153 Q HN 0.759 nan 8.270 nan 0.000 0.569 154 I N -1.798 118.395 120.570 -0.629 0.000 2.545 154 I HA 0.478 4.648 4.170 0.000 0.000 0.292 154 I C -1.660 173.998 176.117 -0.766 0.000 1.040 154 I CA -1.179 59.810 61.300 -0.518 0.000 1.068 154 I CB 1.137 38.974 38.000 -0.271 0.000 1.251 154 I HN 0.508 nan 8.210 nan 0.000 0.424 155 Y N 6.074 126.329 120.300 -0.075 0.000 2.409 155 Y HA 0.732 5.282 4.550 0.000 0.000 0.339 155 Y C -0.398 175.631 175.900 0.214 0.000 1.033 155 Y CA -1.031 57.066 58.100 -0.006 0.000 1.094 155 Y CB 1.844 40.170 38.460 -0.223 0.000 1.210 155 Y HN 0.523 nan 8.280 nan 0.000 0.456 156 L N 2.099 123.595 121.223 0.454 0.000 2.436 156 L HA 0.602 4.942 4.340 0.000 0.000 0.268 156 L C -1.228 175.882 176.870 0.400 0.000 0.974 156 L CA -1.554 53.541 54.840 0.426 0.000 0.826 156 L CB 0.940 43.108 42.059 0.182 0.000 1.291 156 L HN 0.576 nan 8.230 nan 0.000 0.406 157 Y N 1.806 122.185 120.300 0.133 0.000 2.524 157 Y HA 0.947 5.497 4.550 0.000 0.000 0.344 157 Y C -0.934 174.939 175.900 -0.045 0.000 1.012 157 Y CA -0.857 57.214 58.100 -0.049 0.000 1.068 157 Y CB 2.178 40.417 38.460 -0.370 0.000 1.249 157 Y HN 1.042 nan 8.280 nan 0.000 0.468 158 A N 2.363 124.510 122.820 -1.122 0.000 2.422 158 A HA 0.499 4.819 4.320 0.000 0.000 0.302 158 A C 0.204 177.123 177.584 -1.108 0.000 1.041 158 A CA -0.180 51.335 52.037 -0.870 0.000 0.708 158 A CB 1.027 19.808 19.000 -0.366 0.000 1.257 158 A HN 1.017 nan 8.150 nan 0.000 0.414 159 S N 1.206 116.544 115.700 -0.604 0.000 2.371 159 S HA 0.013 4.483 4.470 0.000 0.000 0.224 159 S C 0.504 175.002 174.600 -0.169 0.000 1.029 159 S CA 1.158 59.205 58.200 -0.256 0.000 0.978 159 S CB -0.213 62.965 63.200 -0.036 0.000 0.833 159 S HN 0.699 nan 8.310 nan 0.000 0.466 160 E N 1.068 121.177 120.200 -0.152 0.000 2.171 160 E HA 0.704 5.054 4.350 0.000 0.000 0.271 160 E C -0.269 176.267 176.600 -0.107 0.000 0.916 160 E CA -0.189 56.154 56.400 -0.095 0.000 0.774 160 E CB 1.594 31.259 29.700 -0.059 0.000 1.128 160 E HN 0.515 nan 8.360 nan 0.000 0.403 161 A N 2.231 125.002 122.820 -0.081 0.000 2.614 161 A HA 0.278 4.598 4.320 0.000 0.000 0.231 161 A C -0.232 177.316 177.584 -0.059 0.000 1.076 161 A CA 0.110 52.106 52.037 -0.069 0.000 0.767 161 A CB 0.356 19.331 19.000 -0.042 0.000 1.012 161 A HN 0.439 nan 8.150 nan 0.000 0.512 162 V N 2.892 122.775 119.914 -0.051 0.000 3.167 162 V HA 0.446 4.566 4.120 0.000 0.000 0.293 162 V C -2.349 173.728 176.094 -0.028 0.000 1.379 162 V CA -1.075 61.202 62.300 -0.039 0.000 1.019 162 V CB 2.549 34.344 31.823 -0.047 0.000 1.115 162 V HN 0.927 nan 8.190 nan 0.000 0.442 163 P HA 0.278 nan 4.420 nan 0.000 0.272 163 P C -0.698 176.593 177.300 -0.015 0.000 1.254 163 P CA 0.031 63.122 63.100 -0.015 0.000 0.795 163 P CB 0.687 32.381 31.700 -0.011 0.000 1.022 164 A N 0.651 123.463 122.820 -0.013 0.000 2.252 164 A HA 0.361 4.681 4.320 0.000 0.000 0.305 164 A C 0.644 178.220 177.584 -0.014 0.000 1.097 164 A CA -0.457 51.571 52.037 -0.015 0.000 0.849 164 A CB -0.106 18.885 19.000 -0.014 0.000 1.142 164 A HN 0.563 nan 8.150 nan 0.000 0.499 165 K N -1.737 118.652 120.400 -0.018 0.000 3.013 165 K HA -0.273 4.047 4.320 0.000 0.000 0.275 165 K C 1.041 177.634 176.600 -0.011 0.000 1.086 165 K CA 1.196 57.473 56.287 -0.017 0.000 0.814 165 K CB -2.413 30.079 32.500 -0.012 0.000 1.212 165 K HN 1.117 nan 8.250 nan 0.000 0.468 166 A N 0.362 123.175 122.820 -0.012 0.000 2.209 166 A HA 0.203 4.523 4.320 0.000 0.000 0.212 166 A C 0.865 178.448 177.584 -0.001 0.000 1.158 166 A CA 1.095 53.128 52.037 -0.006 0.000 0.742 166 A CB 0.386 19.380 19.000 -0.011 0.000 0.790 166 A HN 0.439 nan 8.150 nan 0.000 0.472 167 V N -1.058 118.851 119.914 -0.009 0.000 3.088 167 V HA 0.410 4.530 4.120 0.000 0.000 0.272 167 V C -0.801 175.269 176.094 -0.040 0.000 1.611 167 V CA -0.383 61.914 62.300 -0.006 0.000 0.990 167 V CB 1.585 33.412 31.823 0.006 0.000 1.234 167 V HN 0.750 nan 8.190 nan 0.000 0.453 168 V N 3.588 123.467 119.914 -0.058 0.000 3.438 168 V HA 1.022 5.142 4.120 0.000 0.000 0.298 168 V C -0.095 175.872 176.094 -0.213 0.000 1.148 168 V CA -0.045 62.156 62.300 -0.165 0.000 0.994 168 V CB 1.672 33.346 31.823 -0.249 0.000 1.236 168 V HN 2.296 nan 8.190 nan 0.000 0.455 169 V N 0.616 120.281 119.914 -0.416 0.000 2.823 169 V HA 0.597 4.717 4.120 0.000 0.000 0.296 169 V C -1.525 174.160 176.094 -0.682 0.000 1.250 169 V CA -0.270 61.783 62.300 -0.412 0.000 0.939 169 V CB 1.498 33.164 31.823 -0.261 0.000 1.062 169 V HN 1.215 nan 8.190 nan 0.000 0.433 170 H N 6.441 124.926 119.070 -0.976 0.000 2.525 170 H HA 0.854 5.410 4.556 0.000 0.000 0.340 170 H C -0.501 174.410 175.328 -0.694 0.000 1.168 170 H CA -0.876 54.643 56.048 -0.883 0.000 1.247 170 H CB 1.550 30.686 29.762 -1.043 0.000 1.568 170 H HN 0.754 nan 8.280 nan 0.000 0.536 171 L N -0.325 120.623 121.223 -0.458 0.000 2.442 171 L HA 0.405 4.745 4.340 0.000 0.000 0.261 171 L C -0.681 176.067 176.870 -0.204 0.000 1.000 171 L CA -0.870 53.734 54.840 -0.393 0.000 0.882 171 L CB 1.119 42.776 42.059 -0.670 0.000 1.207 171 L HN 0.408 nan 8.230 nan 0.000 0.443 172 E N 2.901 123.121 120.200 0.035 0.000 2.180 172 E HA 0.398 4.748 4.350 0.000 0.000 0.283 172 E C -0.398 176.272 176.600 0.117 0.000 1.061 172 E CA -0.333 56.148 56.400 0.136 0.000 0.861 172 E CB 2.698 32.526 29.700 0.214 0.000 1.056 172 E HN 0.475 nan 8.360 nan 0.000 0.407 173 V N 2.057 122.070 119.914 0.163 0.000 2.588 173 V HA 0.285 4.405 4.120 0.000 0.000 0.304 173 V C -0.405 175.883 176.094 0.324 0.000 1.042 173 V CA -0.829 61.597 62.300 0.210 0.000 0.877 173 V CB 1.915 33.851 31.823 0.189 0.000 0.996 173 V HN 0.656 nan 8.190 nan 0.000 0.425 174 E N 4.763 125.113 120.200 0.251 0.000 2.313 174 E HA 0.584 4.934 4.350 0.000 0.000 0.276 174 E C -0.978 175.890 176.600 0.447 0.000 1.031 174 E CA -0.160 56.387 56.400 0.246 0.000 0.857 174 E CB 0.661 30.402 29.700 0.068 0.000 1.040 174 E HN 1.061 nan 8.360 nan 0.000 0.408 175 H N -0.808 118.579 119.070 0.527 0.000 3.068 175 H HA 0.307 4.863 4.556 0.000 0.000 0.342 175 H C -1.107 174.192 175.328 -0.049 0.000 1.284 175 H CA -1.186 55.100 56.048 0.396 0.000 1.181 175 H CB 0.005 29.885 29.762 0.197 0.000 1.898 175 H HN 0.189 nan 8.280 nan 0.000 0.540 176 V N 0.029 119.630 119.914 -0.522 0.000 2.617 176 V HA 0.135 4.255 4.120 0.000 0.000 0.304 176 V C 1.050 176.971 176.094 -0.289 0.000 1.040 176 V CA -0.399 61.419 62.300 -0.803 0.000 1.149 176 V CB -0.103 31.430 31.823 -0.483 0.000 0.914 176 V HN 0.860 nan 8.190 nan 0.000 0.487 177 R N 6.521 126.838 120.500 -0.304 0.000 2.570 177 R HA 0.312 4.652 4.340 0.000 0.000 0.277 177 R C -1.728 174.545 176.300 -0.045 0.000 1.039 177 R CA -0.739 55.280 56.100 -0.135 0.000 1.065 177 R CB 0.420 30.639 30.300 -0.136 0.000 0.964 177 R HN 0.792 nan 8.270 nan 0.000 0.428 178 P HA 0.185 nan 4.420 nan 0.000 0.318 178 P C -0.392 176.915 177.300 0.012 0.000 1.309 178 P CA -0.119 63.022 63.100 0.069 0.000 0.736 178 P CB 0.579 32.376 31.700 0.161 0.000 1.440 179 T N -3.715 110.883 114.554 0.072 0.000 2.971 179 T HA 0.054 4.404 4.350 0.000 0.000 0.252 179 T C 1.401 175.994 174.700 -0.179 0.000 1.022 179 T CA 0.063 62.151 62.100 -0.019 0.000 0.980 179 T CB -0.722 68.319 68.868 0.288 0.000 1.044 179 T HN 0.304 nan 8.240 nan 0.000 0.501 180 F N 3.715 123.660 119.950 -0.008 0.000 2.091 180 F HA -0.148 4.379 4.527 0.000 0.000 0.299 180 F C 1.639 177.339 175.800 -0.166 0.000 1.103 180 F CA 1.294 59.310 58.000 0.028 0.000 1.228 180 F CB -0.886 38.136 39.000 0.038 0.000 0.984 180 F HN -0.029 nan 8.300 nan 0.000 0.477 181 D N 1.065 120.848 120.400 -1.028 0.000 2.263 181 D HA -0.225 4.416 4.640 0.000 0.000 0.193 181 D C 1.243 177.125 176.300 -0.697 0.000 1.013 181 D CA 1.768 55.143 54.000 -1.041 0.000 0.892 181 D CB -0.368 40.094 40.800 -0.565 0.000 0.909 181 D HN 0.565 nan 8.370 nan 0.000 0.449 182 D N -0.415 119.578 120.400 -0.679 0.000 2.428 182 D HA 0.038 4.678 4.640 0.000 0.000 0.272 182 D C 0.981 177.035 176.300 -0.410 0.000 1.195 182 D CA -0.505 53.147 54.000 -0.579 0.000 1.105 182 D CB -0.942 39.431 40.800 -0.712 0.000 1.109 182 D HN 0.195 nan 8.370 nan 0.000 0.433 183 F N -0.112 119.854 119.950 0.026 0.000 2.422 183 F HA -0.140 4.387 4.527 0.000 0.000 0.338 183 F C 0.610 176.500 175.800 0.151 0.000 0.947 183 F CA -0.751 57.323 58.000 0.123 0.000 1.187 183 F CB -0.294 38.770 39.000 0.107 0.000 0.897 183 F HN 0.006 nan 8.300 nan 0.000 0.608 184 F N 0.229 120.361 119.950 0.304 0.000 2.192 184 F HA 0.315 4.842 4.527 0.000 0.000 0.187 184 F C 1.273 177.178 175.800 0.176 0.000 0.671 184 F CA 0.219 58.340 58.000 0.202 0.000 1.101 184 F CB -0.291 38.780 39.000 0.118 0.000 2.219 184 F HN 0.530 nan 8.300 nan 0.000 0.677 185 T N 0.583 115.374 114.554 0.395 0.000 2.893 185 T HA 0.430 4.780 4.350 0.000 0.000 0.293 185 T C -2.600 172.177 174.700 0.129 0.000 1.027 185 T CA -1.295 60.921 62.100 0.193 0.000 0.988 185 T CB 1.418 70.381 68.868 0.158 0.000 1.043 185 T HN 0.011 nan 8.240 nan 0.000 0.461 186 P HA 0.061 nan 4.420 nan 0.000 0.257 186 P C 1.029 178.377 177.300 0.080 0.000 1.189 186 P CA -0.066 63.072 63.100 0.063 0.000 0.780 186 P CB 0.347 32.078 31.700 0.051 0.000 0.772 187 V N 4.363 124.325 119.914 0.080 0.000 2.392 187 V HA -0.201 3.919 4.120 0.000 0.000 0.249 187 V C 0.520 176.657 176.094 0.072 0.000 1.059 187 V CA 1.154 63.493 62.300 0.066 0.000 1.051 187 V CB -0.897 30.958 31.823 0.053 0.000 0.658 187 V HN 0.457 nan 8.190 nan 0.000 0.455 188 Y N 3.598 123.895 120.300 -0.004 0.000 2.539 188 Y HA 0.505 5.055 4.550 0.000 0.000 0.352 188 Y C 0.736 176.632 175.900 -0.007 0.000 1.004 188 Y CA -0.622 57.474 58.100 -0.007 0.000 1.278 188 Y CB 0.004 38.458 38.460 -0.011 0.000 1.136 188 Y HN 0.381 nan 8.280 nan 0.000 0.528 189 R N 0.000 120.395 120.500 -0.175 0.000 2.786 189 R HA 0.000 4.340 4.340 0.000 0.000 0.208 189 R CA 0.000 56.052 56.100 -0.080 0.000 0.921 189 R CB 0.000 30.265 30.300 -0.059 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535