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 2f1g_1_A DATA FIRST_RESID -2 DATA SEQUENCE NRILPDSVDW REKGCVTEVK YQGScGACWA FSAVGALEAQ LKLKTGKLVS DATA SEQUENCE LSAQNLVDcS TEKYGNKGcN GGFMTTAFQY IIDNKGIDSD ASYPYKAMDQ DATA SEQUENCE KcQYDSKYRA ATCSKYTELP YGREDVLKEA VANKGPVSVG VDARHPSFFL DATA SEQUENCE YRSGVYYEPS cTQNVNHGVL VVGYGDLNGK EYWLVKNSWG HNFGEEGYIR DATA SEQUENCE MARNKGNHcG IASFPSYPEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 N HA 0.000 nan 4.740 nan 0.000 0.220 -2 N C 0.000 175.500 175.510 -0.016 0.000 1.280 -2 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 -2 N CB 0.000 38.462 38.487 -0.041 0.000 1.341 -1 R N 0.286 120.779 120.500 -0.013 0.000 2.679 -1 R HA 0.474 4.807 4.340 -0.012 0.000 0.269 -1 R C 0.350 176.648 176.300 -0.003 0.000 1.076 -1 R CA -0.464 55.635 56.100 -0.002 0.000 1.160 -1 R CB 0.468 30.773 30.300 0.008 0.000 1.054 -1 R HN 0.613 nan 8.270 nan 0.000 0.507 0 I N 3.796 124.369 120.570 0.005 0.000 2.421 0 I HA 0.139 4.302 4.170 -0.012 0.000 0.291 0 I C 0.071 176.199 176.117 0.019 0.000 1.089 0 I CA 0.621 61.926 61.300 0.008 0.000 1.354 0 I CB -0.890 37.115 38.000 0.008 0.000 1.413 0 I HN 0.438 nan 8.210 nan 0.000 0.513 1 L N 7.112 128.350 121.223 0.026 0.000 2.671 1 L HA 0.471 4.804 4.340 -0.012 0.000 0.259 1 L C -2.485 174.425 176.870 0.065 0.000 1.021 1 L CA -1.786 53.088 54.840 0.057 0.000 0.871 1 L CB 1.928 44.034 42.059 0.079 0.000 1.472 1 L HN 0.297 nan 8.230 nan 0.000 0.410 2 P HA 0.121 nan 4.420 nan 0.000 0.269 2 P C -0.402 176.964 177.300 0.110 0.000 1.209 2 P CA -0.210 62.913 63.100 0.037 0.000 0.776 2 P CB 0.588 32.262 31.700 -0.044 0.000 0.876 3 D N -0.598 119.828 120.400 0.043 0.000 2.219 3 D HA -0.052 4.581 4.640 -0.012 0.000 0.205 3 D C 0.505 176.852 176.300 0.079 0.000 0.970 3 D CA 1.278 55.316 54.000 0.063 0.000 0.851 3 D CB 0.032 40.828 40.800 -0.007 0.000 0.943 3 D HN 0.480 nan 8.370 nan 0.000 0.488 4 S N -1.157 114.471 115.700 -0.120 0.000 2.541 4 S HA 0.645 5.108 4.470 -0.012 0.000 0.271 4 S C -0.888 173.334 174.600 -0.630 0.000 1.133 4 S CA -0.919 57.036 58.200 -0.407 0.000 0.876 4 S CB 2.597 65.653 63.200 -0.239 0.000 1.105 4 S HN -0.175 nan 8.310 nan 0.000 0.470 5 V N 1.495 120.828 119.914 -0.969 0.000 2.925 5 V HA 0.742 4.855 4.120 -0.012 0.000 0.311 5 V C -1.531 174.256 176.094 -0.512 0.000 1.104 5 V CA -0.473 61.368 62.300 -0.765 0.000 0.954 5 V CB 2.117 33.420 31.823 -0.867 0.000 1.022 5 V HN 1.061 nan 8.190 nan 0.000 0.427 6 D N 1.879 122.016 120.400 -0.439 0.000 2.375 6 D HA 0.239 4.872 4.640 -0.012 0.000 0.241 6 D C 0.000 176.166 176.300 -0.223 0.000 1.361 6 D CA -0.445 53.422 54.000 -0.223 0.000 0.995 6 D CB 0.959 41.678 40.800 -0.135 0.000 1.312 6 D HN 0.482 nan 8.370 nan 0.000 0.576 7 W N 2.546 123.834 121.300 -0.020 0.000 2.468 7 W HA 0.011 4.665 4.660 -0.009 0.000 0.262 7 W C 2.148 178.671 176.519 0.006 0.000 1.241 7 W CA 0.076 57.421 57.345 -0.000 0.000 1.232 7 W CB 0.201 29.678 29.460 0.027 0.000 1.124 7 W HN 0.293 nan 8.180 nan 0.000 0.597 8 R N 0.367 120.968 120.500 0.169 0.000 2.096 8 R HA -0.146 4.187 4.340 -0.012 0.000 0.235 8 R C 1.612 177.943 176.300 0.052 0.000 1.127 8 R CA 1.514 57.672 56.100 0.096 0.000 0.968 8 R CB -0.436 29.861 30.300 -0.005 0.000 0.861 8 R HN 0.339 nan 8.270 nan 0.000 0.440 9 E N 0.347 120.545 120.200 -0.003 0.000 2.347 9 E HA -0.093 4.250 4.350 -0.012 0.000 0.196 9 E C 1.076 177.672 176.600 -0.007 0.000 1.008 9 E CA 0.600 56.982 56.400 -0.029 0.000 0.852 9 E CB 0.248 29.897 29.700 -0.085 0.000 0.783 9 E HN 0.099 nan 8.360 nan 0.000 0.505 10 K N -0.350 120.074 120.400 0.039 0.000 2.387 10 K HA 0.113 4.426 4.320 -0.012 0.000 0.198 10 K C 0.852 177.537 176.600 0.141 0.000 1.022 10 K CA 0.490 56.832 56.287 0.091 0.000 1.128 10 K CB 0.990 33.582 32.500 0.154 0.000 0.853 10 K HN 0.210 nan 8.250 nan 0.000 0.523 11 G N 1.081 109.955 108.800 0.123 0.000 2.176 11 G HA2 -0.284 3.669 3.960 -0.012 0.000 0.252 11 G HA3 -0.284 3.669 3.960 -0.012 0.000 0.252 11 G C 0.707 175.685 174.900 0.130 0.000 1.024 11 G CA 0.424 45.590 45.100 0.110 0.000 0.755 11 G HN 0.376 nan 8.290 nan 0.000 0.507 12 C N -0.231 119.179 119.300 0.182 0.000 3.038 12 C HA 0.529 4.982 4.460 -0.012 0.000 0.279 12 C C 1.045 176.104 174.990 0.115 0.000 1.276 12 C CA -0.014 59.091 59.018 0.145 0.000 1.697 12 C CB -0.366 27.484 27.740 0.183 0.000 2.032 12 C HN 0.418 nan 8.230 nan 0.000 0.636 13 V N 1.887 121.888 119.914 0.145 0.000 2.487 13 V HA 0.415 4.528 4.120 -0.012 0.000 0.298 13 V C 0.546 176.721 176.094 0.134 0.000 1.028 13 V CA -0.259 62.130 62.300 0.149 0.000 0.860 13 V CB 1.716 33.670 31.823 0.217 0.000 0.991 13 V HN 0.456 nan 8.190 nan 0.000 0.427 14 T N 1.246 115.866 114.554 0.110 0.000 2.754 14 T HA 0.340 4.683 4.350 -0.012 0.000 0.286 14 T C 0.229 174.999 174.700 0.117 0.000 0.997 14 T CA -0.632 61.529 62.100 0.102 0.000 0.982 14 T CB 0.739 69.656 68.868 0.082 0.000 1.027 14 T HN 0.815 nan 8.240 nan 0.000 0.529 15 E N 0.645 120.918 120.200 0.121 0.000 2.467 15 E HA 0.033 4.376 4.350 -0.012 0.000 0.264 15 E C -0.398 176.239 176.600 0.062 0.000 1.020 15 E CA -0.463 56.025 56.400 0.147 0.000 0.945 15 E CB 0.165 29.978 29.700 0.190 0.000 0.942 15 E HN 0.430 nan 8.360 nan 0.000 0.449 16 V N 3.350 123.233 119.914 -0.052 0.000 2.599 16 V HA -0.017 4.096 4.120 -0.012 0.000 0.300 16 V C 0.806 176.822 176.094 -0.131 0.000 1.034 16 V CA 0.244 62.391 62.300 -0.255 0.000 1.115 16 V CB 0.411 31.879 31.823 -0.592 0.000 0.934 16 V HN 0.547 nan 8.190 nan 0.000 0.485 17 K N 3.454 123.721 120.400 -0.222 0.000 2.139 17 K HA 0.441 4.754 4.320 -0.012 0.000 0.243 17 K C -0.895 175.532 176.600 -0.289 0.000 0.983 17 K CA -0.742 55.388 56.287 -0.263 0.000 0.890 17 K CB 1.593 33.782 32.500 -0.519 0.000 1.090 17 K HN 0.593 nan 8.250 nan 0.000 0.445 18 Y N 2.053 122.156 120.300 -0.329 0.000 2.376 18 Y HA 0.083 4.625 4.550 -0.012 0.000 0.326 18 Y C 1.198 176.999 175.900 -0.166 0.000 0.970 18 Y CA -0.387 57.615 58.100 -0.163 0.000 1.248 18 Y CB 1.051 39.524 38.460 0.022 0.000 1.117 18 Y HN 0.608 nan 8.280 nan 0.000 0.476 19 Q N 4.445 123.894 119.800 -0.586 0.000 2.378 19 Q HA 0.264 4.597 4.340 -0.012 0.000 0.205 19 Q C 1.184 177.097 176.000 -0.145 0.000 0.954 19 Q CA 0.667 56.336 55.803 -0.224 0.000 0.901 19 Q CB 0.164 28.870 28.738 -0.053 0.000 0.981 19 Q HN 0.929 nan 8.270 nan 0.000 0.483 20 G N 1.933 110.213 108.800 -0.868 0.000 2.582 20 G HA2 -0.403 3.550 3.960 -0.012 0.000 0.288 20 G HA3 -0.403 3.550 3.960 -0.012 0.000 0.288 20 G C 0.277 175.032 174.900 -0.242 0.000 1.247 20 G CA 0.703 45.458 45.100 -0.575 0.000 0.972 20 G HN 0.843 nan 8.290 nan 0.000 0.557 21 S N -1.141 114.503 115.700 -0.094 0.000 2.596 21 S HA 0.462 4.925 4.470 -0.012 0.000 0.248 21 S C 0.237 174.826 174.600 -0.019 0.000 1.162 21 S CA 0.496 58.656 58.200 -0.068 0.000 1.185 21 S CB -0.137 63.034 63.200 -0.048 0.000 0.833 21 S HN 1.752 nan 8.310 nan 0.000 0.472 22 c N 1.338 119.953 118.600 0.025 0.000 2.396 22 c HA 0.810 5.373 4.570 -0.012 0.000 0.321 22 c C 1.072 175.246 174.090 0.138 0.000 1.233 22 c CA -0.349 56.027 56.329 0.079 0.000 1.440 22 c CB 0.272 42.837 42.510 0.092 0.000 2.110 22 c HN 0.669 nan 8.230 nan 0.000 0.473 23 G N 4.111 112.994 108.800 0.139 0.000 3.401 23 G HA2 0.435 4.388 3.960 -0.012 0.000 0.251 23 G HA3 0.435 4.388 3.960 -0.012 0.000 0.251 23 G C 0.725 175.789 174.900 0.275 0.000 0.960 23 G CA 0.477 45.690 45.100 0.189 0.000 1.900 23 G HN 1.404 nan 8.290 nan 0.000 0.645 24 A N -0.041 122.896 122.820 0.195 0.000 2.577 24 A HA 0.248 4.561 4.320 -0.012 0.000 0.280 24 A C 2.140 179.597 177.584 -0.212 0.000 1.331 24 A CA 0.455 52.426 52.037 -0.111 0.000 0.935 24 A CB -0.871 18.073 19.000 -0.093 0.000 1.082 24 A HN 0.871 nan 8.150 nan 0.000 0.525 25 C N -1.214 118.140 119.300 0.090 0.000 2.403 25 C HA -0.172 4.281 4.460 -0.012 0.000 0.277 25 C C 2.480 177.403 174.990 -0.113 0.000 1.248 25 C CA 0.839 59.880 59.018 0.038 0.000 1.762 25 C CB -1.927 25.811 27.740 -0.004 0.000 2.014 25 C HN 0.872 nan 8.230 nan 0.000 0.486 26 W N 2.514 123.733 121.300 -0.136 0.000 2.342 26 W HA 0.021 4.673 4.660 -0.012 0.000 0.297 26 W C 2.168 178.546 176.519 -0.235 0.000 1.213 26 W CA 1.431 58.653 57.345 -0.204 0.000 1.251 26 W CB -1.480 27.836 29.460 -0.240 0.000 1.136 26 W HN 0.481 nan 8.180 nan 0.000 0.526 27 A N 0.655 122.778 122.820 -1.162 0.000 1.898 27 A HA -0.000 4.313 4.320 -0.012 0.000 0.214 27 A C 1.853 178.984 177.584 -0.755 0.000 1.183 27 A CA 1.083 52.414 52.037 -1.176 0.000 0.622 27 A CB -1.292 16.720 19.000 -1.647 0.000 0.824 27 A HN 0.141 nan 8.150 nan 0.000 0.444 28 F N 0.410 120.058 119.950 -0.503 0.000 2.095 28 F HA -0.164 4.356 4.527 -0.012 0.000 0.298 28 F C 2.984 178.631 175.800 -0.255 0.000 1.104 28 F CA 1.574 59.361 58.000 -0.354 0.000 1.232 28 F CB -0.725 38.062 39.000 -0.354 0.000 0.987 28 F HN 0.263 nan 8.300 nan 0.000 0.475 29 S N -0.190 115.461 115.700 -0.082 0.000 2.359 29 S HA -0.215 4.248 4.470 -0.012 0.000 0.224 29 S C 2.298 176.878 174.600 -0.033 0.000 1.035 29 S CA 1.283 59.440 58.200 -0.072 0.000 1.018 29 S CB -0.618 62.522 63.200 -0.100 0.000 0.876 29 S HN 0.309 nan 8.310 nan 0.000 0.448 30 A N 1.305 124.048 122.820 -0.127 0.000 1.858 30 A HA -0.026 4.287 4.320 -0.012 0.000 0.216 30 A C 2.490 180.145 177.584 0.118 0.000 1.190 30 A CA 2.103 54.077 52.037 -0.104 0.000 0.617 30 A CB -1.344 17.415 19.000 -0.402 0.000 0.827 30 A HN 0.992 nan 8.150 nan 0.000 0.443 31 V N -1.561 118.330 119.914 -0.038 0.000 2.407 31 V HA -0.029 4.084 4.120 -0.012 0.000 0.248 31 V C 2.369 178.486 176.094 0.038 0.000 1.055 31 V CA 1.975 64.272 62.300 -0.004 0.000 1.049 31 V CB -1.880 29.881 31.823 -0.103 0.000 0.662 31 V HN 0.435 nan 8.190 nan 0.000 0.455 32 G N 0.352 109.172 108.800 0.035 0.000 2.476 32 G HA2 -0.228 3.725 3.960 -0.012 0.000 0.218 32 G HA3 -0.228 3.725 3.960 -0.012 0.000 0.218 32 G C 1.756 176.683 174.900 0.045 0.000 1.164 32 G CA 1.604 46.730 45.100 0.042 0.000 0.768 32 G HN 0.920 nan 8.290 nan 0.000 0.560 33 A N 0.124 122.998 122.820 0.090 0.000 1.902 33 A HA 0.077 4.390 4.320 -0.012 0.000 0.217 33 A C 2.362 179.953 177.584 0.010 0.000 1.181 33 A CA 1.708 53.788 52.037 0.073 0.000 0.623 33 A CB -0.415 18.713 19.000 0.214 0.000 0.818 33 A HN 0.417 nan 8.150 nan 0.000 0.443 34 L N 0.013 121.272 121.223 0.060 0.000 2.109 34 L HA -0.060 4.272 4.340 -0.012 0.000 0.207 34 L C 2.115 178.982 176.870 -0.005 0.000 1.086 34 L CA 2.077 56.922 54.840 0.008 0.000 0.760 34 L CB -0.693 41.406 42.059 0.066 0.000 0.910 34 L HN 0.511 nan 8.230 nan 0.000 0.437 35 E N -0.461 119.746 120.200 0.012 0.000 2.097 35 E HA -0.278 4.065 4.350 -0.012 0.000 0.196 35 E C 2.171 178.761 176.600 -0.017 0.000 1.000 35 E CA 1.377 57.783 56.400 0.010 0.000 0.804 35 E CB -0.303 29.414 29.700 0.027 0.000 0.740 35 E HN 0.646 nan 8.360 nan 0.000 0.454 36 A N 0.930 123.716 122.820 -0.057 0.000 1.898 36 A HA -0.208 4.105 4.320 -0.012 0.000 0.216 36 A C 2.099 179.595 177.584 -0.146 0.000 1.181 36 A CA 1.140 53.099 52.037 -0.131 0.000 0.620 36 A CB -0.238 18.604 19.000 -0.263 0.000 0.819 36 A HN 0.101 nan 8.150 nan 0.000 0.442 37 Q N -0.858 118.866 119.800 -0.127 0.000 2.119 37 Q HA -0.115 4.218 4.340 -0.012 0.000 0.201 37 Q C 2.103 178.071 176.000 -0.053 0.000 0.972 37 Q CA 1.252 56.993 55.803 -0.104 0.000 0.847 37 Q CB -0.715 27.970 28.738 -0.088 0.000 0.903 37 Q HN 0.580 nan 8.270 nan 0.000 0.433 38 L N 1.532 122.737 121.223 -0.031 0.000 2.012 38 L HA -0.228 4.105 4.340 -0.012 0.000 0.210 38 L C 2.311 179.182 176.870 0.002 0.000 1.073 38 L CA 2.039 56.876 54.840 -0.005 0.000 0.748 38 L CB -0.572 41.493 42.059 0.010 0.000 0.891 38 L HN 0.037 nan 8.230 nan 0.000 0.431 39 K N -0.290 120.111 120.400 0.001 0.000 2.032 39 K HA -0.156 4.157 4.320 -0.012 0.000 0.209 39 K C 2.007 178.617 176.600 0.017 0.000 1.048 39 K CA 1.994 58.292 56.287 0.017 0.000 0.927 39 K CB -0.693 31.824 32.500 0.027 0.000 0.712 39 K HN 0.435 nan 8.250 nan 0.000 0.441 40 L N 0.511 121.730 121.223 -0.006 0.000 2.042 40 L HA -0.191 4.142 4.340 -0.012 0.000 0.210 40 L C 2.743 179.619 176.870 0.010 0.000 1.076 40 L CA 1.619 56.461 54.840 0.004 0.000 0.749 40 L CB -0.427 41.608 42.059 -0.040 0.000 0.893 40 L HN 0.236 nan 8.230 nan 0.000 0.432 41 K N -0.596 119.804 120.400 0.000 0.000 2.116 41 K HA -0.100 4.213 4.320 -0.012 0.000 0.203 41 K C 1.967 178.576 176.600 0.015 0.000 1.052 41 K CA 1.772 58.063 56.287 0.007 0.000 0.952 41 K CB 0.160 32.660 32.500 0.001 0.000 0.729 41 K HN 0.437 nan 8.250 nan 0.000 0.446 42 T N -4.647 109.918 114.554 0.017 0.000 2.985 42 T HA 0.205 4.548 4.350 -0.012 0.000 0.254 42 T C 1.222 175.937 174.700 0.026 0.000 1.021 42 T CA 0.700 62.813 62.100 0.021 0.000 0.957 42 T CB 0.833 69.715 68.868 0.023 0.000 1.047 42 T HN 0.295 nan 8.240 nan 0.000 0.511 43 G N 1.665 110.482 108.800 0.029 0.000 2.179 43 G HA2 -0.232 3.721 3.960 -0.012 0.000 0.260 43 G HA3 -0.232 3.721 3.960 -0.012 0.000 0.260 43 G C -0.094 174.827 174.900 0.036 0.000 0.977 43 G CA 0.219 45.339 45.100 0.034 0.000 0.641 43 G HN 0.681 nan 8.290 nan 0.000 0.533 44 K N -0.120 120.300 120.400 0.034 0.000 2.235 44 K HA 0.639 4.952 4.320 -0.012 0.000 0.266 44 K C -0.737 175.886 176.600 0.039 0.000 0.980 44 K CA -0.979 55.329 56.287 0.036 0.000 0.849 44 K CB 2.333 34.854 32.500 0.035 0.000 1.098 44 K HN 0.092 nan 8.250 nan 0.000 0.445 45 L N 4.182 125.431 121.223 0.044 0.000 2.257 45 L HA 0.317 4.650 4.340 -0.012 0.000 0.290 45 L C -1.258 175.641 176.870 0.049 0.000 1.044 45 L CA -0.290 54.579 54.840 0.048 0.000 0.810 45 L CB 1.138 43.231 42.059 0.058 0.000 1.193 45 L HN 0.342 nan 8.230 nan 0.000 0.425 46 V N 3.906 123.848 119.914 0.047 0.000 2.569 46 V HA 0.393 4.506 4.120 -0.012 0.000 0.301 46 V C 0.075 176.200 176.094 0.050 0.000 1.044 46 V CA -0.716 61.613 62.300 0.049 0.000 0.874 46 V CB 1.867 33.719 31.823 0.048 0.000 1.002 46 V HN 0.769 nan 8.190 nan 0.000 0.424 47 S N 5.439 121.171 115.700 0.055 0.000 2.533 47 S HA 0.493 4.956 4.470 -0.012 0.000 0.282 47 S C -0.103 174.524 174.600 0.046 0.000 1.304 47 S CA -0.175 58.058 58.200 0.055 0.000 1.063 47 S CB 0.181 63.421 63.200 0.068 0.000 0.881 47 S HN 0.466 nan 8.310 nan 0.000 0.493 48 L N 1.897 123.137 121.223 0.030 0.000 2.352 48 L HA 0.461 4.794 4.340 -0.012 0.000 0.269 48 L C 0.714 177.564 176.870 -0.034 0.000 1.034 48 L CA -0.683 54.167 54.840 0.016 0.000 0.806 48 L CB 1.308 43.378 42.059 0.018 0.000 1.244 48 L HN 0.497 nan 8.230 nan 0.000 0.447 49 S N 0.606 116.278 115.700 -0.046 0.000 2.494 49 S HA 0.259 4.722 4.470 -0.012 0.000 0.312 49 S C 1.027 175.452 174.600 -0.292 0.000 1.121 49 S CA -0.146 57.975 58.200 -0.132 0.000 1.068 49 S CB 0.680 63.808 63.200 -0.119 0.000 1.141 49 S HN 0.682 nan 8.310 nan 0.000 0.527 50 A N 4.446 127.013 122.820 -0.421 0.000 1.940 50 A HA -0.160 4.153 4.320 -0.012 0.000 0.219 50 A C 2.085 179.337 177.584 -0.553 0.000 1.176 50 A CA 1.890 53.494 52.037 -0.721 0.000 0.631 50 A CB -0.739 17.363 19.000 -1.498 0.000 0.814 50 A HN 0.754 nan 8.150 nan 0.000 0.446 51 Q N 0.338 119.933 119.800 -0.342 0.000 2.124 51 Q HA -0.183 4.150 4.340 -0.012 0.000 0.202 51 Q C 1.822 177.437 176.000 -0.643 0.000 0.977 51 Q CA 2.135 57.741 55.803 -0.328 0.000 0.850 51 Q CB -0.639 27.994 28.738 -0.175 0.000 0.901 51 Q HN 0.830 nan 8.270 nan 0.000 0.429 52 N N -1.206 116.931 118.700 -0.939 0.000 2.104 52 N HA -0.171 4.562 4.740 -0.012 0.000 0.190 52 N C 1.550 176.808 175.510 -0.421 0.000 1.024 52 N CA 1.181 53.747 53.050 -0.806 0.000 0.853 52 N CB -0.063 38.168 38.487 -0.428 0.000 1.008 52 N HN 0.279 nan 8.380 nan 0.000 0.424 53 L N 0.079 121.048 121.223 -0.424 0.000 2.056 53 L HA -0.105 4.228 4.340 -0.012 0.000 0.207 53 L C 2.344 179.026 176.870 -0.313 0.000 1.078 53 L CA 0.600 55.180 54.840 -0.433 0.000 0.749 53 L CB -0.431 41.327 42.059 -0.502 0.000 0.901 53 L HN 0.096 nan 8.230 nan 0.000 0.433 54 V N 0.015 119.723 119.914 -0.343 0.000 2.343 54 V HA -0.289 3.824 4.120 -0.012 0.000 0.247 54 V C 1.942 178.019 176.094 -0.028 0.000 1.051 54 V CA 1.973 64.206 62.300 -0.111 0.000 1.036 54 V CB -0.463 31.279 31.823 -0.135 0.000 0.654 54 V HN 0.442 nan 8.190 nan 0.000 0.451 55 D N -1.534 118.808 120.400 -0.096 0.000 2.249 55 D HA -0.025 4.608 4.640 -0.012 0.000 0.205 55 D C 1.795 178.081 176.300 -0.023 0.000 0.962 55 D CA 1.182 55.179 54.000 -0.005 0.000 0.860 55 D CB 0.066 40.933 40.800 0.111 0.000 0.955 55 D HN 0.499 nan 8.370 nan 0.000 0.505 56 c N -0.917 117.582 118.600 -0.168 0.000 3.294 56 c HA 0.225 4.788 4.570 -0.012 0.000 0.441 56 c C 1.279 175.034 174.090 -0.559 0.000 1.364 56 c CA -0.531 55.643 56.329 -0.258 0.000 2.059 56 c CB 0.039 42.428 42.510 -0.202 0.000 2.925 56 c HN 0.119 nan 8.230 nan 0.000 0.633 57 S N 2.157 117.401 115.700 -0.760 0.000 3.363 57 S HA 0.370 4.833 4.470 -0.012 0.000 0.267 57 S C 0.656 175.224 174.600 -0.054 0.000 1.288 57 S CA 0.197 58.042 58.200 -0.592 0.000 0.948 57 S CB -0.427 62.389 63.200 -0.640 0.000 1.397 57 S HN 0.702 nan 8.310 nan 0.000 0.493 58 T N 2.127 116.745 114.554 0.107 0.000 2.121 58 T HA 0.415 4.758 4.350 -0.012 0.000 0.197 58 T C 1.070 175.810 174.700 0.067 0.000 0.822 58 T CA -0.292 61.843 62.100 0.058 0.000 1.195 58 T CB -0.445 68.444 68.868 0.036 0.000 3.009 58 T HN 0.294 nan 8.240 nan 0.000 0.449 59 E N 0.894 121.108 120.200 0.023 0.000 2.110 59 E HA -0.022 4.321 4.350 -0.012 0.000 0.193 59 E C 2.078 178.647 176.600 -0.052 0.000 0.988 59 E CA 1.031 57.419 56.400 -0.020 0.000 0.804 59 E CB -0.274 29.412 29.700 -0.024 0.000 0.745 59 E HN 0.636 nan 8.360 nan 0.000 0.458 60 K N -0.248 120.101 120.400 -0.084 0.000 2.211 60 K HA -0.169 4.144 4.320 -0.012 0.000 0.204 60 K C 0.673 176.961 176.600 -0.519 0.000 1.047 60 K CA 1.204 57.315 56.287 -0.294 0.000 0.935 60 K CB -0.040 32.238 32.500 -0.370 0.000 0.728 60 K HN 0.250 nan 8.250 nan 0.000 0.452 61 Y N -0.627 119.670 120.300 -0.005 0.000 2.485 61 Y HA 0.245 4.788 4.550 -0.012 0.000 0.260 61 Y C 1.161 177.055 175.900 -0.010 0.000 1.173 61 Y CA 0.122 58.221 58.100 -0.003 0.000 1.252 61 Y CB 1.010 39.472 38.460 0.003 0.000 1.123 61 Y HN 0.245 nan 8.280 nan 0.000 0.524 62 G N 0.716 109.541 108.800 0.042 0.000 2.168 62 G HA2 -0.298 3.655 3.960 -0.012 0.000 0.257 62 G HA3 -0.298 3.655 3.960 -0.012 0.000 0.257 62 G C -0.122 174.743 174.900 -0.058 0.000 0.997 62 G CA 0.097 45.225 45.100 0.046 0.000 0.708 62 G HN 0.315 nan 8.290 nan 0.000 0.520 63 N N -0.240 118.364 118.700 -0.160 0.000 2.472 63 N HA 0.592 5.325 4.740 -0.012 0.000 0.289 63 N C 0.562 175.889 175.510 -0.304 0.000 1.156 63 N CA -0.439 52.335 53.050 -0.460 0.000 0.940 63 N CB 1.181 39.260 38.487 -0.679 0.000 1.200 63 N HN 0.235 nan 8.380 nan 0.000 0.511 64 K N 0.357 120.543 120.400 -0.358 0.000 2.826 64 K HA 0.256 4.569 4.320 -0.012 0.000 0.206 64 K C 0.684 177.262 176.600 -0.036 0.000 1.116 64 K CA -0.304 55.885 56.287 -0.164 0.000 1.045 64 K CB 0.554 32.950 32.500 -0.173 0.000 0.758 64 K HN 0.823 nan 8.250 nan 0.000 0.465 65 G N 1.230 110.092 108.800 0.103 0.000 2.629 65 G HA2 -0.412 3.541 3.960 -0.012 0.000 0.313 65 G HA3 -0.412 3.541 3.960 -0.012 0.000 0.313 65 G C 1.081 176.165 174.900 0.306 0.000 1.217 65 G CA 0.545 45.809 45.100 0.273 0.000 0.994 65 G HN 0.372 nan 8.290 nan 0.000 0.549 66 c N 1.562 120.255 118.600 0.154 0.000 2.449 66 c HA 0.128 4.691 4.570 -0.012 0.000 0.283 66 c C 2.023 176.179 174.090 0.109 0.000 1.453 66 c CA 1.086 57.495 56.329 0.133 0.000 1.779 66 c CB -1.250 41.296 42.510 0.061 0.000 1.779 66 c HN 0.557 nan 8.230 nan 0.000 0.546 67 N N 0.451 119.188 118.700 0.062 0.000 2.238 67 N HA 0.300 5.033 4.740 -0.012 0.000 0.222 67 N C 0.530 175.991 175.510 -0.081 0.000 1.133 67 N CA 0.755 53.802 53.050 -0.005 0.000 0.854 67 N CB 0.762 39.227 38.487 -0.036 0.000 1.041 67 N HN 0.610 nan 8.380 nan 0.000 0.510 68 G N -1.186 107.569 108.800 -0.075 0.000 2.428 68 G HA2 0.339 4.292 3.960 -0.012 0.000 0.681 68 G HA3 0.339 4.292 3.960 -0.012 0.000 0.681 68 G C -0.586 173.693 174.900 -1.035 0.000 1.340 68 G CA -0.556 44.331 45.100 -0.355 0.000 0.915 68 G HN 0.423 nan 8.290 nan 0.000 0.645 69 G N -1.273 106.500 108.800 -1.712 0.000 2.428 69 G HA2 0.757 4.710 3.960 -0.012 0.000 0.304 69 G HA3 0.757 4.710 3.960 -0.012 0.000 0.304 69 G C -1.755 172.198 174.900 -1.578 0.000 1.303 69 G CA -0.528 43.249 45.100 -2.206 0.000 0.825 69 G HN 1.114 nan 8.290 nan 0.000 0.484 70 F N -0.132 119.397 119.950 -0.702 0.000 2.532 70 F HA 0.585 5.105 4.527 -0.012 0.000 0.321 70 F C 1.349 177.036 175.800 -0.189 0.000 1.089 70 F CA -0.899 56.907 58.000 -0.325 0.000 0.926 70 F CB 2.346 41.167 39.000 -0.300 0.000 1.168 70 F HN 0.308 nan 8.300 nan 0.000 0.459 71 M N 0.373 119.962 119.600 -0.019 0.000 2.175 71 M HA -0.105 4.367 4.480 -0.012 0.000 0.264 71 M C 2.194 178.045 176.300 -0.749 0.000 1.063 71 M CA 1.962 57.044 55.300 -0.364 0.000 1.119 71 M CB -0.696 31.703 32.600 -0.334 0.000 1.377 71 M HN 0.800 nan 8.290 nan 0.000 0.415 72 T N -2.722 111.570 114.554 -0.436 0.000 2.777 72 T HA -0.125 4.218 4.350 -0.012 0.000 0.266 72 T C 1.897 176.263 174.700 -0.556 0.000 1.040 72 T CA 1.764 63.495 62.100 -0.614 0.000 1.141 72 T CB -1.249 67.380 68.868 -0.398 0.000 0.868 72 T HN 0.535 nan 8.240 nan 0.000 0.444 73 T N 0.248 114.671 114.554 -0.219 0.000 2.904 73 T HA 0.293 4.636 4.350 -0.012 0.000 0.267 73 T C 2.323 176.991 174.700 -0.054 0.000 1.059 73 T CA 0.856 62.952 62.100 -0.006 0.000 1.137 73 T CB -0.749 68.210 68.868 0.151 0.000 0.879 73 T HN 0.486 nan 8.240 nan 0.000 0.467 74 A N 1.354 124.095 122.820 -0.132 0.000 1.883 74 A HA 0.078 4.391 4.320 -0.012 0.000 0.217 74 A C 1.993 179.525 177.584 -0.087 0.000 1.186 74 A CA 1.480 53.450 52.037 -0.113 0.000 0.624 74 A CB -1.148 17.803 19.000 -0.082 0.000 0.822 74 A HN 0.491 nan 8.150 nan 0.000 0.444 75 F N -0.260 119.614 119.950 -0.126 0.000 2.134 75 F HA -0.163 4.357 4.527 -0.012 0.000 0.299 75 F C 2.538 178.326 175.800 -0.021 0.000 1.097 75 F CA 1.531 59.464 58.000 -0.112 0.000 1.264 75 F CB -1.142 37.720 39.000 -0.229 0.000 1.001 75 F HN 0.285 nan 8.300 nan 0.000 0.479 76 Q N -0.341 119.560 119.800 0.168 0.000 2.084 76 Q HA -0.253 4.080 4.340 -0.012 0.000 0.202 76 Q C 2.168 178.241 176.000 0.123 0.000 0.978 76 Q CA 1.739 57.702 55.803 0.268 0.000 0.844 76 Q CB -0.952 28.015 28.738 0.381 0.000 0.898 76 Q HN 0.533 nan 8.270 nan 0.000 0.426 77 Y N 0.089 120.201 120.300 -0.313 0.000 2.151 77 Y HA -0.222 4.320 4.550 -0.012 0.000 0.284 77 Y C 1.672 177.429 175.900 -0.239 0.000 1.166 77 Y CA 1.961 59.680 58.100 -0.635 0.000 1.163 77 Y CB -0.279 37.519 38.460 -1.104 0.000 0.974 77 Y HN 0.181 nan 8.280 nan 0.000 0.511 78 I N -0.134 120.245 120.570 -0.318 0.000 2.226 78 I HA -0.315 3.848 4.170 -0.012 0.000 0.245 78 I C 2.332 178.300 176.117 -0.249 0.000 1.100 78 I CA 1.493 62.593 61.300 -0.333 0.000 1.374 78 I CB -0.421 37.565 38.000 -0.024 0.000 1.057 78 I HN 0.269 nan 8.210 nan 0.000 0.413 79 I N 0.777 121.291 120.570 -0.094 0.000 2.113 79 I HA -0.316 3.847 4.170 -0.012 0.000 0.238 79 I C 2.169 178.236 176.117 -0.083 0.000 1.070 79 I CA 1.552 62.828 61.300 -0.039 0.000 1.332 79 I CB -0.573 37.461 38.000 0.057 0.000 1.044 79 I HN 0.215 nan 8.210 nan 0.000 0.402 80 D N 0.576 120.933 120.400 -0.072 0.000 2.123 80 D HA -0.215 4.418 4.640 -0.012 0.000 0.196 80 D C 1.842 178.052 176.300 -0.149 0.000 0.992 80 D CA 1.419 55.394 54.000 -0.043 0.000 0.833 80 D CB -0.600 40.260 40.800 0.099 0.000 0.954 80 D HN 0.268 nan 8.370 nan 0.000 0.455 81 N N 0.472 118.943 118.700 -0.381 0.000 2.494 81 N HA -0.097 4.636 4.740 -0.012 0.000 0.182 81 N C -0.220 175.081 175.510 -0.348 0.000 1.076 81 N CA 0.295 53.044 53.050 -0.503 0.000 0.908 81 N CB 0.036 37.847 38.487 -1.127 0.000 0.967 81 N HN -0.013 nan 8.380 nan 0.000 0.449 82 K N -1.797 118.465 120.400 -0.229 0.000 3.088 82 K HA -0.163 4.150 4.320 -0.012 0.000 0.273 82 K C 0.076 176.633 176.600 -0.072 0.000 1.111 82 K CA 0.487 56.709 56.287 -0.108 0.000 0.803 82 K CB -1.947 30.528 32.500 -0.042 0.000 1.226 82 K HN 0.454 nan 8.250 nan 0.000 0.485 83 G N -0.050 108.652 108.800 -0.163 0.000 2.321 83 G HA2 0.448 4.401 3.960 -0.012 0.000 0.298 83 G HA3 0.448 4.401 3.960 -0.012 0.000 0.298 83 G C -1.914 172.960 174.900 -0.042 0.000 1.385 83 G CA -0.588 44.504 45.100 -0.012 0.000 0.856 83 G HN 0.141 nan 8.290 nan 0.000 0.584 84 I N 0.072 120.741 120.570 0.165 0.000 2.722 84 I HA 0.457 4.620 4.170 -0.012 0.000 0.295 84 I C -1.151 175.164 176.117 0.329 0.000 1.161 84 I CA -0.973 60.477 61.300 0.250 0.000 1.032 84 I CB 2.098 40.175 38.000 0.129 0.000 1.244 84 I HN 0.487 nan 8.210 nan 0.000 0.421 85 D N 4.242 124.879 120.400 0.395 0.000 2.344 85 D HA 0.207 4.840 4.640 -0.012 0.000 0.244 85 D C -0.012 176.398 176.300 0.184 0.000 1.134 85 D CA 0.112 54.292 54.000 0.299 0.000 0.930 85 D CB 1.426 42.460 40.800 0.390 0.000 1.175 85 D HN 0.565 nan 8.370 nan 0.000 0.437 86 S N 0.063 115.851 115.700 0.148 0.000 2.579 86 S HA -0.038 4.425 4.470 -0.012 0.000 0.275 86 S C 0.938 175.588 174.600 0.083 0.000 1.345 86 S CA -0.474 57.782 58.200 0.092 0.000 1.031 86 S CB 1.202 64.443 63.200 0.068 0.000 0.892 86 S HN 0.395 nan 8.310 nan 0.000 0.529 87 D N 2.200 122.636 120.400 0.060 0.000 2.123 87 D HA -0.112 4.521 4.640 -0.012 0.000 0.196 87 D C 2.098 178.439 176.300 0.068 0.000 0.992 87 D CA 1.911 55.950 54.000 0.065 0.000 0.833 87 D CB -0.594 40.245 40.800 0.066 0.000 0.954 87 D HN 0.735 nan 8.370 nan 0.000 0.455 88 A N -0.047 122.796 122.820 0.038 0.000 1.940 88 A HA -0.182 4.131 4.320 -0.012 0.000 0.219 88 A C 2.337 179.888 177.584 -0.056 0.000 1.176 88 A CA 2.613 54.652 52.037 0.004 0.000 0.631 88 A CB -0.899 18.097 19.000 -0.006 0.000 0.814 88 A HN 0.403 nan 8.150 nan 0.000 0.446 89 S N -3.322 112.318 115.700 -0.100 0.000 2.436 89 S HA 0.016 4.479 4.470 -0.012 0.000 0.228 89 S C 0.496 175.000 174.600 -0.160 0.000 1.014 89 S CA 0.839 58.848 58.200 -0.319 0.000 0.950 89 S CB -0.181 62.740 63.200 -0.464 0.000 0.784 89 S HN 0.557 nan 8.310 nan 0.000 0.504 90 Y N 2.961 123.201 120.300 -0.100 0.000 2.544 90 Y HA 0.511 5.054 4.550 -0.011 0.000 0.347 90 Y C -3.054 172.851 175.900 0.009 0.000 1.089 90 Y CA -3.573 54.511 58.100 -0.028 0.000 1.230 90 Y CB 0.926 39.404 38.460 0.030 0.000 1.101 90 Y HN 0.111 nan 8.280 nan 0.000 0.641 91 P HA 0.081 nan 4.420 nan 0.000 0.274 91 P C -1.038 176.394 177.300 0.220 0.000 1.246 91 P CA -0.032 63.185 63.100 0.195 0.000 0.795 91 P CB 1.208 32.982 31.700 0.123 0.000 1.006 92 Y N 1.655 122.003 120.300 0.080 0.000 2.327 92 Y HA 0.213 4.757 4.550 -0.011 0.000 0.336 92 Y C 1.065 177.016 175.900 0.086 0.000 1.035 92 Y CA 0.229 58.367 58.100 0.063 0.000 1.165 92 Y CB 0.843 39.373 38.460 0.116 0.000 1.181 92 Y HN 0.169 nan 8.280 nan 0.000 0.494 93 K N 4.674 124.774 120.400 -0.499 0.000 2.402 93 K HA 0.316 4.629 4.320 -0.012 0.000 0.204 93 K C 0.488 176.797 176.600 -0.485 0.000 1.056 93 K CA 0.452 56.539 56.287 -0.332 0.000 1.069 93 K CB 0.501 32.911 32.500 -0.150 0.000 0.888 93 K HN 0.814 nan 8.250 nan 0.000 0.546 94 A N 1.815 123.990 122.820 -1.075 0.000 2.783 94 A HA -0.231 4.082 4.320 -0.012 0.000 0.292 94 A C 0.120 177.543 177.584 -0.270 0.000 1.495 94 A CA 1.476 53.121 52.037 -0.654 0.000 0.787 94 A CB -2.082 16.772 19.000 -0.243 0.000 1.017 94 A HN 0.418 nan 8.150 nan 0.000 0.516 95 M N -1.351 118.099 119.600 -0.249 0.000 2.644 95 M HA 0.497 4.970 4.480 -0.012 0.000 0.273 95 M C -1.311 174.941 176.300 -0.080 0.000 1.253 95 M CA -1.010 54.223 55.300 -0.113 0.000 0.852 95 M CB 1.087 33.639 32.600 -0.079 0.000 1.708 95 M HN 0.115 nan 8.290 nan 0.000 0.471 96 D N 2.591 122.972 120.400 -0.032 0.000 2.351 96 D HA 0.320 4.953 4.640 -0.012 0.000 0.251 96 D C -0.673 175.629 176.300 0.002 0.000 1.137 96 D CA 0.395 54.392 54.000 -0.005 0.000 0.879 96 D CB 1.015 41.819 40.800 0.008 0.000 1.181 96 D HN 0.472 nan 8.370 nan 0.000 0.448 97 Q N 0.967 120.782 119.800 0.024 0.000 2.544 97 Q HA 0.366 4.699 4.340 -0.012 0.000 0.291 97 Q C -0.450 175.589 176.000 0.065 0.000 1.068 97 Q CA -0.993 54.836 55.803 0.043 0.000 0.785 97 Q CB 2.270 31.049 28.738 0.069 0.000 1.481 97 Q HN 0.117 nan 8.270 nan 0.000 0.430 98 K N 0.406 120.844 120.400 0.063 0.000 2.382 98 K HA 0.106 4.419 4.320 -0.012 0.000 0.275 98 K C -0.281 176.393 176.600 0.122 0.000 1.009 98 K CA -0.253 56.078 56.287 0.073 0.000 0.970 98 K CB 0.608 33.139 32.500 0.051 0.000 0.934 98 K HN 0.497 nan 8.250 nan 0.000 0.479 99 c N 3.554 122.236 118.600 0.136 0.000 2.592 99 c HA -0.014 4.549 4.570 -0.012 0.000 0.408 99 c C 0.663 174.873 174.090 0.199 0.000 1.436 99 c CA 0.254 56.709 56.329 0.209 0.000 1.595 99 c CB -0.996 41.625 42.510 0.185 0.000 2.487 99 c HN 0.754 nan 8.230 nan 0.000 0.610 100 Q N 3.509 123.454 119.800 0.241 0.000 2.135 100 Q HA 0.143 4.476 4.340 -0.012 0.000 0.231 100 Q C -0.523 175.507 176.000 0.050 0.000 0.817 100 Q CA -0.338 55.460 55.803 -0.008 0.000 1.073 100 Q CB 0.377 28.914 28.738 -0.336 0.000 1.176 100 Q HN 0.896 nan 8.270 nan 0.000 0.478 101 Y N 1.783 122.246 120.300 0.270 0.000 2.811 101 Y HA -0.014 4.529 4.550 -0.012 0.000 0.334 101 Y C -0.346 175.646 175.900 0.152 0.000 1.247 101 Y CA 0.611 58.893 58.100 0.303 0.000 1.526 101 Y CB 0.497 39.144 38.460 0.312 0.000 1.284 101 Y HN -0.000 nan 8.280 nan 0.000 0.586 102 D N 3.356 123.297 120.400 -0.765 0.000 2.855 102 D HA 0.114 4.747 4.640 -0.012 0.000 0.241 102 D C 0.384 176.156 176.300 -0.879 0.000 1.277 102 D CA 0.090 53.706 54.000 -0.639 0.000 0.918 102 D CB 1.659 42.238 40.800 -0.368 0.000 1.462 102 D HN 0.620 nan 8.370 nan 0.000 0.559 103 S N 3.317 118.639 115.700 -0.630 0.000 2.469 103 S HA -0.237 4.226 4.470 -0.012 0.000 0.238 103 S C 1.588 176.052 174.600 -0.227 0.000 0.998 103 S CA 1.052 59.076 58.200 -0.294 0.000 0.957 103 S CB -0.305 62.889 63.200 -0.009 0.000 0.764 103 S HN 0.650 nan 8.310 nan 0.000 0.514 104 K N -0.060 120.122 120.400 -0.362 0.000 2.283 104 K HA -0.082 4.231 4.320 -0.012 0.000 0.202 104 K C 0.709 177.146 176.600 -0.272 0.000 1.048 104 K CA 1.099 57.166 56.287 -0.367 0.000 0.948 104 K CB -0.441 31.746 32.500 -0.523 0.000 0.742 104 K HN 0.462 nan 8.250 nan 0.000 0.458 105 Y N 1.504 121.738 120.300 -0.110 0.000 2.485 105 Y HA 0.267 4.810 4.550 -0.012 0.000 0.260 105 Y C 0.334 176.226 175.900 -0.012 0.000 1.173 105 Y CA -1.285 56.781 58.100 -0.057 0.000 1.252 105 Y CB -0.166 38.258 38.460 -0.061 0.000 1.123 105 Y HN -0.001 nan 8.280 nan 0.000 0.524 106 R N 1.177 121.738 120.500 0.103 0.000 2.538 106 R HA 0.232 4.565 4.340 -0.012 0.000 0.282 106 R C 0.649 177.028 176.300 0.132 0.000 1.009 106 R CA 0.834 57.025 56.100 0.152 0.000 1.063 106 R CB 0.574 30.964 30.300 0.150 0.000 0.945 106 R HN 0.291 nan 8.270 nan 0.000 0.414 107 A N 3.279 126.179 122.820 0.134 0.000 2.390 107 A HA 0.426 4.739 4.320 -0.012 0.000 0.225 107 A C -0.186 177.445 177.584 0.079 0.000 1.232 107 A CA 0.565 52.660 52.037 0.098 0.000 0.964 107 A CB 0.657 19.712 19.000 0.092 0.000 1.064 107 A HN 0.764 nan 8.150 nan 0.000 0.525 108 A N -0.917 121.955 122.820 0.086 0.000 2.610 108 A HA 0.722 5.035 4.320 -0.012 0.000 0.291 108 A C -0.274 177.343 177.584 0.056 0.000 1.086 108 A CA 0.197 52.270 52.037 0.060 0.000 0.677 108 A CB 0.471 19.501 19.000 0.049 0.000 1.278 108 A HN 0.780 nan 8.150 nan 0.000 0.414 109 T N -2.632 111.940 114.554 0.031 0.000 2.907 109 T HA 0.710 5.053 4.350 -0.012 0.000 0.290 109 T C -0.610 174.091 174.700 0.001 0.000 1.066 109 T CA -0.631 61.476 62.100 0.013 0.000 1.012 109 T CB 1.260 70.134 68.868 0.010 0.000 1.184 109 T HN 1.877 nan 8.240 nan 0.000 0.522 110 C N 1.401 120.696 119.300 -0.009 0.000 2.535 110 C HA 0.737 5.190 4.460 -0.012 0.000 0.319 110 C C 1.395 176.380 174.990 -0.009 0.000 1.171 110 C CA 0.188 59.199 59.018 -0.013 0.000 1.394 110 C CB 0.857 28.603 27.740 0.009 0.000 1.990 110 C HN 1.131 nan 8.230 nan 0.000 0.466 111 S N 3.054 118.744 115.700 -0.017 0.000 2.497 111 S HA 0.274 4.737 4.470 -0.012 0.000 0.218 111 S C 0.126 174.711 174.600 -0.024 0.000 1.023 111 S CA 0.007 58.197 58.200 -0.017 0.000 0.913 111 S CB -0.081 63.107 63.200 -0.021 0.000 0.800 111 S HN 0.974 nan 8.310 nan 0.000 0.505 112 K N -0.592 119.788 120.400 -0.032 0.000 2.711 112 K HA 0.460 4.773 4.320 -0.012 0.000 0.294 112 K C -1.923 174.635 176.600 -0.071 0.000 1.037 112 K CA -1.114 55.122 56.287 -0.085 0.000 0.858 112 K CB 0.576 32.997 32.500 -0.132 0.000 1.521 112 K HN 0.268 nan 8.250 nan 0.000 0.386 113 Y N -2.022 118.176 120.300 -0.171 0.000 2.615 113 Y HA 0.727 5.270 4.550 -0.012 0.000 0.341 113 Y C -1.466 174.255 175.900 -0.298 0.000 1.089 113 Y CA -0.929 56.992 58.100 -0.297 0.000 1.049 113 Y CB 2.315 40.673 38.460 -0.170 0.000 1.296 113 Y HN 0.563 nan 8.280 nan 0.000 0.470 114 T N 1.847 116.192 114.554 -0.347 0.000 2.841 114 T HA 0.346 4.689 4.350 -0.012 0.000 0.285 114 T C -1.229 173.403 174.700 -0.113 0.000 0.991 114 T CA -0.876 61.008 62.100 -0.361 0.000 0.966 114 T CB 1.333 69.805 68.868 -0.661 0.000 0.962 114 T HN 0.641 nan 8.240 nan 0.000 0.438 115 E N 2.380 122.609 120.200 0.048 0.000 2.174 115 E HA 0.407 4.750 4.350 -0.012 0.000 0.282 115 E C -0.615 176.035 176.600 0.084 0.000 0.992 115 E CA -0.848 55.629 56.400 0.127 0.000 0.803 115 E CB 1.110 30.922 29.700 0.186 0.000 1.090 115 E HN 0.252 nan 8.360 nan 0.000 0.396 116 L N 4.660 125.943 121.223 0.101 0.000 2.436 116 L HA 0.235 4.568 4.340 -0.012 0.000 0.265 116 L C -1.989 174.919 176.870 0.063 0.000 1.168 116 L CA -1.729 53.162 54.840 0.085 0.000 0.815 116 L CB -0.275 41.835 42.059 0.085 0.000 1.109 116 L HN 0.408 nan 8.230 nan 0.000 0.462 117 P HA -0.086 nan 4.420 nan 0.000 0.266 117 P C -0.897 176.416 177.300 0.022 0.000 1.195 117 P CA -0.117 63.016 63.100 0.055 0.000 0.768 117 P CB 0.079 31.808 31.700 0.049 0.000 0.838 118 Y N 2.224 122.477 120.300 -0.078 0.000 2.729 118 Y HA 0.206 4.750 4.550 -0.011 0.000 0.331 118 Y C 1.695 177.517 175.900 -0.130 0.000 1.208 118 Y CA 1.860 59.857 58.100 -0.171 0.000 1.521 118 Y CB -0.501 37.845 38.460 -0.191 0.000 1.233 118 Y HN 0.843 nan 8.280 nan 0.000 0.539 119 G N 4.554 112.904 108.800 -0.751 0.000 2.162 119 G HA2 -0.277 3.676 3.960 -0.012 0.000 0.260 119 G HA3 -0.277 3.676 3.960 -0.012 0.000 0.260 119 G C 0.007 174.792 174.900 -0.192 0.000 0.976 119 G CA -0.056 44.712 45.100 -0.554 0.000 0.655 119 G HN 0.530 nan 8.290 nan 0.000 0.533 120 R N 0.870 121.296 120.500 -0.122 0.000 2.235 120 R HA 0.380 4.713 4.340 -0.012 0.000 0.338 120 R C 1.144 177.447 176.300 0.006 0.000 1.087 120 R CA -0.397 55.686 56.100 -0.027 0.000 0.948 120 R CB 0.422 30.721 30.300 -0.001 0.000 1.099 120 R HN 0.596 nan 8.270 nan 0.000 0.483 121 E N 1.210 121.449 120.200 0.066 0.000 2.208 121 E HA -0.157 4.186 4.350 -0.012 0.000 0.193 121 E C 0.769 177.492 176.600 0.205 0.000 0.988 121 E CA 1.084 57.611 56.400 0.212 0.000 0.828 121 E CB 0.341 30.234 29.700 0.322 0.000 0.763 121 E HN 0.548 nan 8.360 nan 0.000 0.478 122 D N 0.843 121.295 120.400 0.087 0.000 2.117 122 D HA -0.146 4.487 4.640 -0.012 0.000 0.197 122 D C 2.005 178.336 176.300 0.052 0.000 0.987 122 D CA 0.889 54.913 54.000 0.040 0.000 0.829 122 D CB -0.601 40.208 40.800 0.015 0.000 0.961 122 D HN 0.075 nan 8.370 nan 0.000 0.460 123 V N 0.652 120.599 119.914 0.054 0.000 2.358 123 V HA -0.178 3.935 4.120 -0.012 0.000 0.246 123 V C 2.598 178.736 176.094 0.072 0.000 1.047 123 V CA 1.117 63.451 62.300 0.057 0.000 1.035 123 V CB -0.638 31.213 31.823 0.047 0.000 0.658 123 V HN 0.128 nan 8.190 nan 0.000 0.452 124 L N 0.603 121.863 121.223 0.061 0.000 2.046 124 L HA -0.178 4.155 4.340 -0.012 0.000 0.208 124 L C 2.420 179.394 176.870 0.174 0.000 1.077 124 L CA 2.171 57.027 54.840 0.027 0.000 0.747 124 L CB -0.878 41.057 42.059 -0.207 0.000 0.896 124 L HN 0.276 nan 8.230 nan 0.000 0.432 125 K N -0.482 120.085 120.400 0.278 0.000 2.032 125 K HA -0.282 4.031 4.320 -0.012 0.000 0.209 125 K C 2.161 178.836 176.600 0.125 0.000 1.048 125 K CA 1.967 58.321 56.287 0.111 0.000 0.927 125 K CB -0.249 32.110 32.500 -0.234 0.000 0.712 125 K HN 0.541 nan 8.250 nan 0.000 0.441 126 E N -0.252 120.002 120.200 0.091 0.000 2.085 126 E HA -0.224 4.119 4.350 -0.012 0.000 0.194 126 E C 1.733 178.402 176.600 0.115 0.000 0.994 126 E CA 1.248 57.706 56.400 0.096 0.000 0.801 126 E CB -0.138 29.602 29.700 0.067 0.000 0.743 126 E HN 0.446 nan 8.360 nan 0.000 0.453 127 A N 0.315 123.194 122.820 0.098 0.000 1.897 127 A HA -0.090 4.223 4.320 -0.012 0.000 0.215 127 A C 2.387 180.006 177.584 0.058 0.000 1.181 127 A CA 1.214 53.257 52.037 0.010 0.000 0.620 127 A CB -0.509 18.495 19.000 0.006 0.000 0.821 127 A HN 0.224 nan 8.150 nan 0.000 0.443 128 V N -0.102 119.948 119.914 0.227 0.000 2.407 128 V HA -0.238 3.875 4.120 -0.012 0.000 0.248 128 V C 3.011 179.446 176.094 0.568 0.000 1.055 128 V CA 1.925 64.477 62.300 0.420 0.000 1.049 128 V CB -1.111 31.070 31.823 0.598 0.000 0.662 128 V HN 0.609 nan 8.190 nan 0.000 0.455 129 A N 0.211 123.300 122.820 0.450 0.000 1.872 129 A HA -0.149 4.164 4.320 -0.012 0.000 0.214 129 A C 2.010 179.770 177.584 0.294 0.000 1.187 129 A CA 1.880 54.116 52.037 0.332 0.000 0.614 129 A CB -0.415 18.759 19.000 0.289 0.000 0.826 129 A HN 0.581 nan 8.150 nan 0.000 0.442 130 N N -1.104 117.719 118.700 0.205 0.000 2.388 130 N HA 0.038 4.771 4.740 -0.012 0.000 0.176 130 N C 1.214 176.765 175.510 0.070 0.000 1.062 130 N CA 0.669 53.798 53.050 0.131 0.000 0.895 130 N CB 0.213 38.744 38.487 0.072 0.000 1.018 130 N HN 0.329 nan 8.380 nan 0.000 0.456 131 K N -0.175 120.200 120.400 -0.041 0.000 2.329 131 K HA 0.361 4.674 4.320 -0.012 0.000 0.198 131 K C 1.106 177.489 176.600 -0.361 0.000 1.085 131 K CA 0.474 56.595 56.287 -0.276 0.000 0.961 131 K CB 0.856 32.898 32.500 -0.762 0.000 0.971 131 K HN 0.166 nan 8.250 nan 0.000 0.502 132 G N 1.333 109.913 108.800 -0.365 0.000 2.347 132 G HA2 -0.021 3.932 3.960 -0.012 0.000 0.341 132 G HA3 -0.021 3.932 3.960 -0.012 0.000 0.341 132 G C -3.137 171.395 174.900 -0.614 0.000 1.287 132 G CA -1.207 43.303 45.100 -0.984 0.000 0.984 132 G HN -0.217 nan 8.290 nan 0.000 0.526 133 P HA 0.372 nan 4.420 nan 0.000 0.265 133 P C -0.195 177.062 177.300 -0.072 0.000 1.187 133 P CA -0.102 62.879 63.100 -0.200 0.000 0.766 133 P CB 0.961 32.574 31.700 -0.145 0.000 0.820 134 V N 3.199 123.133 119.914 0.033 0.000 2.495 134 V HA 0.218 4.331 4.120 -0.012 0.000 0.298 134 V C 0.190 176.338 176.094 0.089 0.000 1.031 134 V CA -0.503 61.852 62.300 0.091 0.000 0.871 134 V CB 1.803 33.674 31.823 0.079 0.000 0.988 134 V HN 0.435 nan 8.190 nan 0.000 0.432 135 S N 3.807 119.600 115.700 0.155 0.000 2.533 135 S HA 0.496 4.959 4.470 -0.012 0.000 0.282 135 S C -0.026 174.613 174.600 0.066 0.000 1.304 135 S CA -0.361 57.907 58.200 0.114 0.000 1.063 135 S CB 0.942 64.253 63.200 0.185 0.000 0.881 135 S HN 0.913 nan 8.310 nan 0.000 0.493 136 V N 0.394 120.310 119.914 0.003 0.000 3.181 136 V HA 1.038 5.151 4.120 -0.012 0.000 0.308 136 V C 0.067 176.149 176.094 -0.020 0.000 1.214 136 V CA -1.030 61.264 62.300 -0.010 0.000 1.053 136 V CB 1.652 33.420 31.823 -0.091 0.000 1.069 136 V HN 0.821 nan 8.190 nan 0.000 0.441 137 G N -0.012 108.805 108.800 0.028 0.000 2.420 137 G HA2 0.773 4.726 3.960 -0.012 0.000 0.331 137 G HA3 0.773 4.726 3.960 -0.012 0.000 0.331 137 G C -0.695 174.205 174.900 0.000 0.000 1.168 137 G CA -0.272 44.838 45.100 0.017 0.000 0.936 137 G HN 1.878 nan 8.290 nan 0.000 0.479 138 V N -1.043 118.847 119.914 -0.039 0.000 3.040 138 V HA 0.664 4.777 4.120 -0.012 0.000 0.312 138 V C -0.972 175.070 176.094 -0.087 0.000 1.115 138 V CA -1.298 60.970 62.300 -0.053 0.000 0.998 138 V CB 2.199 33.983 31.823 -0.065 0.000 1.042 138 V HN 0.570 nan 8.190 nan 0.000 0.433 139 D N 2.461 122.816 120.400 -0.075 0.000 2.359 139 D HA 0.548 5.181 4.640 -0.012 0.000 0.250 139 D C 0.550 176.694 176.300 -0.259 0.000 1.264 139 D CA 0.468 54.418 54.000 -0.083 0.000 0.911 139 D CB 1.138 41.965 40.800 0.044 0.000 1.056 139 D HN 1.015 nan 8.370 nan 0.000 0.499 140 A N 4.491 127.013 122.820 -0.498 0.000 2.630 140 A HA 0.173 4.486 4.320 -0.012 0.000 0.290 140 A C 1.579 178.755 177.584 -0.681 0.000 1.267 140 A CA -0.405 50.966 52.037 -1.110 0.000 0.950 140 A CB 0.073 18.120 19.000 -1.588 0.000 1.144 140 A HN 0.542 nan 8.150 nan 0.000 0.527 141 R N -0.045 120.196 120.500 -0.431 0.000 2.200 141 R HA 0.055 4.388 4.340 -0.012 0.000 0.208 141 R C -0.174 176.002 176.300 -0.207 0.000 1.033 141 R CA 0.384 56.297 56.100 -0.313 0.000 1.000 141 R CB -0.069 29.977 30.300 -0.423 0.000 0.906 141 R HN 0.561 nan 8.270 nan 0.000 0.462 142 H N 0.984 120.120 119.070 0.109 0.000 2.646 142 H HA 0.081 4.630 4.556 -0.011 0.000 0.325 142 H C -1.689 173.877 175.328 0.397 0.000 1.075 142 H CA -2.220 53.971 56.048 0.239 0.000 1.421 142 H CB 0.987 30.877 29.762 0.214 0.000 1.461 142 H HN -0.187 nan 8.280 nan 0.000 0.525 143 P HA -0.242 nan 4.420 nan 0.000 0.218 143 P C 1.661 179.308 177.300 0.579 0.000 1.152 143 P CA 2.236 65.682 63.100 0.576 0.000 0.857 143 P CB 0.190 32.091 31.700 0.334 0.000 0.787 144 S N -1.995 114.004 115.700 0.498 0.000 2.419 144 S HA -0.205 4.258 4.470 -0.012 0.000 0.233 144 S C 1.871 176.824 174.600 0.588 0.000 1.016 144 S CA 0.803 59.308 58.200 0.509 0.000 0.974 144 S CB -1.733 61.761 63.200 0.491 0.000 0.786 144 S HN 0.073 nan 8.310 nan 0.000 0.492 145 F N 1.923 122.064 119.950 0.318 0.000 2.102 145 F HA 0.034 4.554 4.527 -0.012 0.000 0.298 145 F C 1.714 177.612 175.800 0.162 0.000 1.105 145 F CA 1.324 59.281 58.000 -0.071 0.000 1.239 145 F CB -0.417 38.370 39.000 -0.356 0.000 0.991 145 F HN 0.159 nan 8.300 nan 0.000 0.474 146 F N 0.119 120.425 119.950 0.594 0.000 2.269 146 F HA -0.141 4.380 4.527 -0.011 0.000 0.301 146 F C 1.861 177.894 175.800 0.389 0.000 1.082 146 F CA 1.024 59.367 58.000 0.572 0.000 1.360 146 F CB -0.794 38.419 39.000 0.355 0.000 1.041 146 F HN -0.066 nan 8.300 nan 0.000 0.512 147 L N -1.494 119.999 121.223 0.450 0.000 2.607 147 L HA 0.056 4.389 4.340 -0.012 0.000 0.228 147 L C 0.105 177.064 176.870 0.150 0.000 1.123 147 L CA -0.416 54.584 54.840 0.266 0.000 0.890 147 L CB -0.577 41.628 42.059 0.244 0.000 1.103 147 L HN 0.061 nan 8.230 nan 0.000 0.468 148 Y N 1.310 121.604 120.300 -0.010 0.000 2.717 148 Y HA -0.060 4.482 4.550 -0.013 0.000 0.330 148 Y C 1.194 176.957 175.900 -0.229 0.000 1.217 148 Y CA 0.440 58.465 58.100 -0.125 0.000 1.506 148 Y CB 0.385 38.640 38.460 -0.342 0.000 1.268 148 Y HN 0.013 nan 8.280 nan 0.000 0.561 149 R N 2.635 122.570 120.500 -0.941 0.000 2.350 149 R HA 0.203 4.536 4.340 -0.012 0.000 0.199 149 R C -0.300 175.450 176.300 -0.916 0.000 0.876 149 R CA 0.895 56.549 56.100 -0.743 0.000 1.062 149 R CB -0.078 30.010 30.300 -0.353 0.000 1.263 149 R HN 0.705 nan 8.270 nan 0.000 0.641 150 S N -1.670 113.433 115.700 -0.996 0.000 2.643 150 S HA 0.670 5.133 4.470 -0.012 0.000 0.270 150 S C 0.270 174.725 174.600 -0.242 0.000 1.166 150 S CA -0.085 57.815 58.200 -0.500 0.000 0.815 150 S CB 2.010 65.058 63.200 -0.254 0.000 1.139 150 S HN 0.509 nan 8.310 nan 0.000 0.472 151 G N -0.353 108.418 108.800 -0.048 0.000 2.593 151 G HA2 -0.030 3.923 3.960 -0.012 0.000 0.237 151 G HA3 -0.030 3.923 3.960 -0.012 0.000 0.237 151 G C -0.807 174.197 174.900 0.174 0.000 1.312 151 G CA -0.302 44.822 45.100 0.041 0.000 0.896 151 G HN 1.773 nan 8.290 nan 0.000 0.574 152 V N 0.517 120.539 119.914 0.179 0.000 2.417 152 V HA 0.500 4.613 4.120 -0.012 0.000 0.291 152 V C -0.088 176.194 176.094 0.313 0.000 1.024 152 V CA -0.478 61.958 62.300 0.226 0.000 0.861 152 V CB 1.463 33.390 31.823 0.173 0.000 0.985 152 V HN 0.879 nan 8.190 nan 0.000 0.436 153 Y N 6.023 126.454 120.300 0.219 0.000 2.480 153 Y HA 0.431 4.974 4.550 -0.012 0.000 0.341 153 Y C -0.910 175.148 175.900 0.263 0.000 1.031 153 Y CA -0.307 57.931 58.100 0.231 0.000 1.295 153 Y CB 0.320 38.800 38.460 0.032 0.000 1.162 153 Y HN 0.647 nan 8.280 nan 0.000 0.523 154 Y N 5.828 125.918 120.300 -0.351 0.000 2.346 154 Y HA 0.415 4.960 4.550 -0.009 0.000 0.332 154 Y C -1.535 174.116 175.900 -0.415 0.000 0.985 154 Y CA -1.012 56.827 58.100 -0.434 0.000 1.112 154 Y CB 1.177 39.432 38.460 -0.340 0.000 1.170 154 Y HN 0.651 nan 8.280 nan 0.000 0.447 155 E N 8.542 128.297 120.200 -0.741 0.000 2.186 155 E HA 0.480 4.822 4.350 -0.012 0.000 0.255 155 E C -2.544 173.786 176.600 -0.450 0.000 0.881 155 E CA -2.927 53.174 56.400 -0.498 0.000 0.752 155 E CB 1.801 31.271 29.700 -0.383 0.000 1.176 155 E HN 0.371 nan 8.360 nan 0.000 0.421 156 P HA -0.181 nan 4.420 nan 0.000 0.218 156 P C 0.787 177.995 177.300 -0.152 0.000 1.146 156 P CA 1.493 64.501 63.100 -0.153 0.000 0.813 156 P CB 0.229 31.931 31.700 0.003 0.000 0.778 157 S N -3.192 112.374 115.700 -0.224 0.000 2.593 157 S HA 0.018 4.481 4.470 -0.012 0.000 0.217 157 S C 0.945 175.218 174.600 -0.545 0.000 0.966 157 S CA -0.394 57.635 58.200 -0.285 0.000 0.914 157 S CB -1.409 61.648 63.200 -0.238 0.000 0.776 157 S HN 0.051 nan 8.310 nan 0.000 0.523 158 c N 3.164 121.439 118.600 -0.541 0.000 2.700 158 c HA 0.602 5.165 4.570 -0.012 0.000 0.397 158 c C 1.289 175.256 174.090 -0.206 0.000 1.301 158 c CA 0.358 56.395 56.329 -0.486 0.000 2.219 158 c CB 0.300 42.471 42.510 -0.564 0.000 2.699 158 c HN 0.781 nan 8.230 nan 0.000 0.669 159 T N 1.042 115.576 114.554 -0.034 0.000 2.864 159 T HA 0.404 4.747 4.350 -0.012 0.000 0.289 159 T C -0.204 174.511 174.700 0.024 0.000 1.082 159 T CA -0.530 61.583 62.100 0.022 0.000 1.009 159 T CB 1.412 70.336 68.868 0.094 0.000 1.234 159 T HN 0.499 nan 8.240 nan 0.000 0.526 160 Q N 0.368 120.205 119.800 0.061 0.000 2.320 160 Q HA 0.322 4.655 4.340 -0.012 0.000 0.201 160 Q C -0.112 175.976 176.000 0.146 0.000 0.910 160 Q CA -0.023 55.834 55.803 0.090 0.000 0.946 160 Q CB 0.003 28.819 28.738 0.130 0.000 1.062 160 Q HN 0.457 nan 8.270 nan 0.000 0.503 161 N N 1.222 119.995 118.700 0.122 0.000 2.605 161 N HA 0.046 4.779 4.740 -0.012 0.000 0.258 161 N C -0.498 175.074 175.510 0.103 0.000 1.156 161 N CA 0.024 53.149 53.050 0.126 0.000 1.008 161 N CB 0.595 39.137 38.487 0.091 0.000 1.354 161 N HN 0.076 nan 8.380 nan 0.000 0.509 162 V N 0.539 120.541 119.914 0.146 0.000 2.732 162 V HA 0.366 4.479 4.120 -0.012 0.000 0.297 162 V C 0.971 177.096 176.094 0.052 0.000 1.060 162 V CA -0.506 61.853 62.300 0.098 0.000 1.038 162 V CB 1.575 33.495 31.823 0.162 0.000 1.003 162 V HN 0.609 nan 8.190 nan 0.000 0.481 163 N N 1.381 120.088 118.700 0.013 0.000 2.118 163 N HA 0.119 4.852 4.740 -0.012 0.000 0.226 163 N C -0.266 175.280 175.510 0.061 0.000 1.305 163 N CA 0.018 53.074 53.050 0.009 0.000 0.890 163 N CB 0.148 38.624 38.487 -0.018 0.000 1.118 163 N HN 0.922 nan 8.380 nan 0.000 0.511 164 H N 0.214 119.224 119.070 -0.099 0.000 2.924 164 H HA 0.623 5.172 4.556 -0.012 0.000 0.333 164 H C -0.504 174.762 175.328 -0.102 0.000 0.979 164 H CA -0.435 55.546 56.048 -0.112 0.000 1.326 164 H CB 1.383 31.000 29.762 -0.242 0.000 1.600 164 H HN 0.190 nan 8.280 nan 0.000 0.520 165 G N 3.709 112.292 108.800 -0.362 0.000 2.380 165 G HA2 0.503 4.456 3.960 -0.012 0.000 0.262 165 G HA3 0.503 4.456 3.960 -0.012 0.000 0.262 165 G C -0.365 174.223 174.900 -0.520 0.000 1.243 165 G CA 0.282 45.199 45.100 -0.304 0.000 0.865 165 G HN 0.703 nan 8.290 nan 0.000 0.513 166 V N 0.525 120.241 119.914 -0.330 0.000 3.084 166 V HA 0.855 4.968 4.120 -0.012 0.000 0.311 166 V C -1.043 174.972 176.094 -0.132 0.000 1.311 166 V CA -1.373 60.755 62.300 -0.287 0.000 1.062 166 V CB 1.727 33.388 31.823 -0.270 0.000 1.113 166 V HN 0.688 nan 8.190 nan 0.000 0.468 167 L N 0.722 121.894 121.223 -0.085 0.000 2.406 167 L HA 0.743 5.076 4.340 -0.012 0.000 0.272 167 L C -0.725 176.181 176.870 0.060 0.000 0.980 167 L CA -0.342 54.495 54.840 -0.005 0.000 0.831 167 L CB 1.833 43.897 42.059 0.008 0.000 1.253 167 L HN 0.632 nan 8.230 nan 0.000 0.406 168 V N 6.131 126.090 119.914 0.074 0.000 2.405 168 V HA 0.140 4.253 4.120 -0.012 0.000 0.264 168 V C 0.937 177.175 176.094 0.240 0.000 1.048 168 V CA 0.196 62.593 62.300 0.161 0.000 0.966 168 V CB 1.045 32.910 31.823 0.069 0.000 1.015 168 V HN 0.687 nan 8.190 nan 0.000 0.477 169 V N 2.113 122.221 119.914 0.323 0.000 3.578 169 V HA 0.813 4.926 4.120 -0.012 0.000 0.290 169 V C 0.674 177.046 176.094 0.463 0.000 1.376 169 V CA 0.718 63.254 62.300 0.392 0.000 1.083 169 V CB -0.163 31.880 31.823 0.367 0.000 0.911 169 V HN 0.965 nan 8.190 nan 0.000 0.433 170 G N -0.084 108.966 108.800 0.417 0.000 2.321 170 G HA2 0.531 4.484 3.960 -0.012 0.000 0.296 170 G HA3 0.531 4.484 3.960 -0.012 0.000 0.296 170 G C -1.595 173.512 174.900 0.346 0.000 1.287 170 G CA -0.091 45.158 45.100 0.249 0.000 0.846 170 G HN 1.121 nan 8.290 nan 0.000 0.508 171 Y N -2.459 117.871 120.300 0.050 0.000 2.713 171 Y HA 0.883 5.424 4.550 -0.015 0.000 0.335 171 Y C 0.229 175.798 175.900 -0.551 0.000 1.222 171 Y CA -0.512 57.410 58.100 -0.296 0.000 1.061 171 Y CB 1.117 39.336 38.460 -0.401 0.000 1.314 171 Y HN 2.022 nan 8.280 nan 0.000 0.453 172 G N 0.058 108.346 108.800 -0.853 0.000 2.364 172 G HA2 0.386 4.339 3.960 -0.012 0.000 0.286 172 G HA3 0.386 4.339 3.960 -0.012 0.000 0.286 172 G C -2.413 172.065 174.900 -0.704 0.000 1.241 172 G CA -0.488 44.214 45.100 -0.662 0.000 0.887 172 G HN 0.793 nan 8.290 nan 0.000 0.484 173 D N -0.224 120.077 120.400 -0.164 0.000 2.855 173 D HA 0.524 5.157 4.640 -0.012 0.000 0.241 173 D C -1.550 174.899 176.300 0.249 0.000 1.277 173 D CA -0.315 53.717 54.000 0.053 0.000 0.918 173 D CB 2.088 42.877 40.800 -0.018 0.000 1.462 173 D HN 0.464 nan 8.370 nan 0.000 0.559 174 L N 4.295 125.692 121.223 0.290 0.000 2.342 174 L HA 0.439 4.772 4.340 -0.012 0.000 0.276 174 L C -0.333 176.581 176.870 0.075 0.000 0.997 174 L CA -0.276 54.653 54.840 0.149 0.000 0.838 174 L CB 0.755 42.842 42.059 0.048 0.000 1.224 174 L HN 0.371 nan 8.230 nan 0.000 0.416 175 N N 4.270 122.994 118.700 0.040 0.000 2.727 175 N HA -0.211 4.522 4.740 -0.012 0.000 0.249 175 N C 0.948 176.465 175.510 0.012 0.000 1.048 175 N CA 1.335 54.395 53.050 0.017 0.000 0.714 175 N CB -1.286 37.205 38.487 0.006 0.000 0.959 175 N HN 1.302 nan 8.380 nan 0.000 0.544 176 G N -1.731 107.078 108.800 0.015 0.000 2.159 176 G HA2 -0.332 3.621 3.960 -0.012 0.000 0.256 176 G HA3 -0.332 3.621 3.960 -0.012 0.000 0.256 176 G C -0.176 174.720 174.900 -0.006 0.000 0.977 176 G CA 0.632 45.730 45.100 -0.004 0.000 0.652 176 G HN 0.331 nan 8.290 nan 0.000 0.531 177 K N 1.402 121.818 120.400 0.027 0.000 2.339 177 K HA 0.420 4.733 4.320 -0.012 0.000 0.264 177 K C 0.315 176.963 176.600 0.081 0.000 0.986 177 K CA -0.470 55.837 56.287 0.032 0.000 0.866 177 K CB 1.400 33.929 32.500 0.049 0.000 1.103 177 K HN 0.539 nan 8.250 nan 0.000 0.441 178 E N 2.562 122.755 120.200 -0.011 0.000 2.360 178 E HA 0.120 4.463 4.350 -0.012 0.000 0.269 178 E C -0.454 176.116 176.600 -0.049 0.000 1.022 178 E CA -0.087 56.247 56.400 -0.110 0.000 0.887 178 E CB 0.479 30.052 29.700 -0.213 0.000 0.990 178 E HN 0.434 nan 8.360 nan 0.000 0.426 179 Y N -0.642 119.570 120.300 -0.147 0.000 2.609 179 Y HA 0.574 5.117 4.550 -0.012 0.000 0.342 179 Y C -1.497 174.291 175.900 -0.187 0.000 1.058 179 Y CA -1.667 56.379 58.100 -0.090 0.000 1.055 179 Y CB 0.783 39.273 38.460 0.050 0.000 1.292 179 Y HN 0.421 nan 8.280 nan 0.000 0.476 180 W N 2.944 124.427 121.300 0.306 0.000 2.433 180 W HA 0.581 5.238 4.660 -0.005 0.000 0.315 180 W C -1.077 175.702 176.519 0.432 0.000 1.087 180 W CA -0.848 56.669 57.345 0.287 0.000 1.205 180 W CB 1.830 31.418 29.460 0.213 0.000 1.288 180 W HN 0.488 nan 8.180 nan 0.000 0.504 181 L N 5.124 126.742 121.223 0.659 0.000 2.260 181 L HA 0.527 4.860 4.340 -0.012 0.000 0.289 181 L C -0.684 176.441 176.870 0.426 0.000 1.057 181 L CA -0.365 54.777 54.840 0.503 0.000 0.811 181 L CB 0.429 42.737 42.059 0.415 0.000 1.184 181 L HN 0.191 nan 8.230 nan 0.000 0.429 182 V N 5.619 125.748 119.914 0.359 0.000 2.409 182 V HA 0.372 4.485 4.120 -0.012 0.000 0.291 182 V C 0.041 176.245 176.094 0.183 0.000 1.020 182 V CA -0.926 61.517 62.300 0.238 0.000 0.848 182 V CB 1.518 33.429 31.823 0.146 0.000 0.990 182 V HN 0.653 nan 8.190 nan 0.000 0.430 183 K N 4.040 124.468 120.400 0.047 0.000 2.285 183 K HA 0.270 4.583 4.320 -0.012 0.000 0.286 183 K C -0.177 176.225 176.600 -0.330 0.000 1.072 183 K CA -0.262 55.804 56.287 -0.368 0.000 0.913 183 K CB 0.496 32.848 32.500 -0.248 0.000 1.067 183 K HN 0.711 nan 8.250 nan 0.000 0.479 184 N N 0.800 119.254 118.700 -0.410 0.000 2.478 184 N HA 0.165 4.898 4.740 -0.012 0.000 0.275 184 N C -0.532 174.691 175.510 -0.477 0.000 1.221 184 N CA -0.437 52.319 53.050 -0.488 0.000 0.979 184 N CB 1.271 39.319 38.487 -0.732 0.000 1.202 184 N HN 0.485 nan 8.380 nan 0.000 0.564 185 S N -0.408 114.980 115.700 -0.519 0.000 2.661 185 S HA 0.276 4.739 4.470 -0.012 0.000 0.245 185 S C -0.636 173.866 174.600 -0.163 0.000 1.117 185 S CA -0.675 57.237 58.200 -0.480 0.000 1.091 185 S CB -0.523 62.261 63.200 -0.693 0.000 0.887 185 S HN 0.523 nan 8.310 nan 0.000 0.491 186 W N 2.286 123.442 121.300 -0.239 0.000 2.764 186 W HA 0.628 5.281 4.660 -0.011 0.000 0.427 186 W C 1.103 177.764 176.519 0.237 0.000 0.896 186 W CA -0.676 56.631 57.345 -0.063 0.000 2.307 186 W CB -0.585 28.810 29.460 -0.108 0.000 1.192 186 W HN 0.722 nan 8.180 nan 0.000 0.731 187 G N 0.386 109.393 108.800 0.345 0.000 2.829 187 G HA2 -0.330 3.623 3.960 -0.012 0.000 0.628 187 G HA3 -0.330 3.623 3.960 -0.012 0.000 0.628 187 G C 0.355 175.373 174.900 0.197 0.000 1.412 187 G CA -0.014 45.271 45.100 0.308 0.000 0.864 187 G HN 0.350 nan 8.290 nan 0.000 0.544 188 H N 0.066 119.214 119.070 0.130 0.000 2.491 188 H HA -0.023 4.527 4.556 -0.012 0.000 0.290 188 H C 2.348 177.753 175.328 0.129 0.000 1.050 188 H CA 1.580 57.700 56.048 0.120 0.000 1.309 188 H CB 0.009 29.816 29.762 0.076 0.000 1.392 188 H HN 0.505 nan 8.280 nan 0.000 0.554 189 N N 0.057 118.904 118.700 0.245 0.000 2.223 189 N HA -0.137 4.596 4.740 -0.012 0.000 0.185 189 N C 0.194 175.834 175.510 0.217 0.000 1.016 189 N CA 0.101 53.263 53.050 0.187 0.000 0.863 189 N CB -0.117 38.464 38.487 0.158 0.000 0.983 189 N HN 0.195 nan 8.380 nan 0.000 0.429 190 F N 0.957 121.015 119.950 0.180 0.000 2.484 190 F HA 0.366 4.885 4.527 -0.012 0.000 0.360 190 F C 1.398 177.277 175.800 0.132 0.000 1.101 190 F CA 0.560 58.679 58.000 0.198 0.000 1.251 190 F CB 0.142 39.310 39.000 0.280 0.000 1.132 190 F HN 0.300 nan 8.300 nan 0.000 0.570 191 G N 5.264 113.466 108.800 -0.997 0.000 2.614 191 G HA2 -0.299 3.654 3.960 -0.012 0.000 0.303 191 G HA3 -0.299 3.654 3.960 -0.012 0.000 0.303 191 G C -0.272 174.489 174.900 -0.232 0.000 1.270 191 G CA 0.396 45.069 45.100 -0.712 0.000 0.988 191 G HN 0.779 nan 8.290 nan 0.000 0.551 192 E N 2.374 122.558 120.200 -0.027 0.000 1.924 192 E HA 0.313 4.656 4.350 -0.012 0.000 0.261 192 E C 0.115 176.803 176.600 0.147 0.000 1.088 192 E CA -0.057 56.370 56.400 0.046 0.000 0.909 192 E CB 0.390 30.137 29.700 0.078 0.000 1.112 192 E HN 0.487 nan 8.360 nan 0.000 0.425 193 E N 1.155 121.429 120.200 0.123 0.000 2.476 193 E HA -0.266 4.077 4.350 -0.012 0.000 0.251 193 E C 0.806 177.495 176.600 0.149 0.000 1.130 193 E CA 1.002 57.516 56.400 0.190 0.000 0.736 193 E CB -1.687 28.148 29.700 0.225 0.000 1.298 193 E HN 1.013 nan 8.360 nan 0.000 0.400 194 G N -1.498 107.373 108.800 0.119 0.000 2.176 194 G HA2 -0.336 3.617 3.960 -0.012 0.000 0.232 194 G HA3 -0.336 3.617 3.960 -0.012 0.000 0.232 194 G C -0.101 174.778 174.900 -0.035 0.000 0.986 194 G CA 0.307 45.437 45.100 0.050 0.000 0.643 194 G HN 0.245 nan 8.290 nan 0.000 0.522 195 Y N -0.364 120.009 120.300 0.121 0.000 2.457 195 Y HA 0.791 5.334 4.550 -0.011 0.000 0.333 195 Y C 0.460 176.400 175.900 0.066 0.000 1.119 195 Y CA -0.951 57.209 58.100 0.100 0.000 1.143 195 Y CB 1.758 40.253 38.460 0.058 0.000 1.230 195 Y HN 0.242 nan 8.280 nan 0.000 0.469 196 I N 2.364 123.017 120.570 0.139 0.000 2.582 196 I HA 0.479 4.642 4.170 -0.012 0.000 0.292 196 I C -1.147 174.917 176.117 -0.089 0.000 1.066 196 I CA -0.931 60.215 61.300 -0.257 0.000 1.053 196 I CB 1.257 38.858 38.000 -0.666 0.000 1.241 196 I HN 0.608 nan 8.210 nan 0.000 0.421 197 R N 7.954 128.386 120.500 -0.114 0.000 2.216 197 R HA 0.537 4.870 4.340 -0.012 0.000 0.332 197 R C -0.955 175.424 176.300 0.131 0.000 1.056 197 R CA -0.293 55.842 56.100 0.058 0.000 0.901 197 R CB 1.148 31.368 30.300 -0.134 0.000 1.039 197 R HN 0.579 nan 8.270 nan 0.000 0.456 198 M N 1.648 121.442 119.600 0.323 0.000 2.508 198 M HA 0.381 4.854 4.480 -0.012 0.000 0.327 198 M C 0.089 176.671 176.300 0.472 0.000 1.160 198 M CA -0.933 54.624 55.300 0.429 0.000 0.980 198 M CB 2.150 35.020 32.600 0.451 0.000 1.693 198 M HN 0.594 nan 8.290 nan 0.000 0.452 199 A N 2.611 125.689 122.820 0.430 0.000 2.548 199 A HA 0.217 4.530 4.320 -0.012 0.000 0.247 199 A C -0.101 177.666 177.584 0.305 0.000 1.067 199 A CA 0.386 52.594 52.037 0.284 0.000 0.757 199 A CB -0.010 19.094 19.000 0.173 0.000 0.996 199 A HN 0.889 nan 8.150 nan 0.000 0.504 200 R N 2.579 123.116 120.500 0.062 0.000 2.637 200 R HA 0.369 4.702 4.340 -0.012 0.000 0.291 200 R C -0.265 175.993 176.300 -0.069 0.000 0.963 200 R CA -0.561 55.459 56.100 -0.133 0.000 0.901 200 R CB 0.525 30.312 30.300 -0.855 0.000 1.160 200 R HN 0.832 nan 8.270 nan 0.000 0.457 201 N N 2.362 121.078 118.700 0.026 0.000 2.735 201 N HA -0.153 4.580 4.740 -0.012 0.000 0.248 201 N C -1.211 174.323 175.510 0.041 0.000 1.083 201 N CA 0.932 53.994 53.050 0.020 0.000 0.703 201 N CB -0.407 38.041 38.487 -0.066 0.000 1.005 201 N HN 0.618 nan 8.380 nan 0.000 0.550 202 K N 0.144 120.612 120.400 0.113 0.000 3.174 202 K HA 0.353 4.666 4.320 -0.012 0.000 0.207 202 K C 0.908 177.632 176.600 0.206 0.000 1.190 202 K CA 0.236 56.598 56.287 0.125 0.000 1.054 202 K CB 0.087 32.656 32.500 0.115 0.000 1.154 202 K HN 0.383 nan 8.250 nan 0.000 0.495 203 G N 2.696 111.587 108.800 0.151 0.000 2.272 203 G HA2 -0.329 3.624 3.960 -0.012 0.000 0.280 203 G HA3 -0.329 3.624 3.960 -0.012 0.000 0.280 203 G C 0.177 175.166 174.900 0.149 0.000 1.067 203 G CA 0.387 45.572 45.100 0.141 0.000 0.902 203 G HN 0.596 nan 8.290 nan 0.000 0.500 204 N N -1.178 117.612 118.700 0.150 0.000 2.696 204 N HA -0.229 4.504 4.740 -0.012 0.000 0.256 204 N C 0.119 175.713 175.510 0.140 0.000 1.031 204 N CA 1.608 54.718 53.050 0.101 0.000 0.730 204 N CB -1.497 36.971 38.487 -0.032 0.000 0.894 204 N HN 1.175 nan 8.380 nan 0.000 0.544 205 H N 0.875 120.031 119.070 0.143 0.000 2.964 205 H HA 0.195 4.745 4.556 -0.010 0.000 0.328 205 H C 1.172 176.573 175.328 0.121 0.000 1.030 205 H CA 1.317 57.448 56.048 0.138 0.000 1.445 205 H CB 0.196 30.086 29.762 0.214 0.000 1.449 205 H HN 0.471 nan 8.280 nan 0.000 0.581 206 c N 3.244 121.606 118.600 -0.397 0.000 4.265 206 c HA -0.179 4.384 4.570 -0.012 0.000 0.287 206 c C 1.733 175.791 174.090 -0.053 0.000 1.451 206 c CA 1.182 57.391 56.329 -0.199 0.000 1.966 206 c CB -2.423 40.037 42.510 -0.084 0.000 1.302 206 c HN 1.432 nan 8.230 nan 0.000 0.794 207 G N -0.389 108.385 108.800 -0.042 0.000 2.179 207 G HA2 -0.366 3.587 3.960 -0.012 0.000 0.257 207 G HA3 -0.366 3.587 3.960 -0.012 0.000 0.257 207 G C 0.602 175.441 174.900 -0.101 0.000 1.010 207 G CA 0.592 45.656 45.100 -0.060 0.000 0.736 207 G HN 1.059 nan 8.290 nan 0.000 0.513 208 I N -0.217 120.308 120.570 -0.075 0.000 2.315 208 I HA 0.025 4.188 4.170 -0.012 0.000 0.251 208 I C 2.385 178.340 176.117 -0.269 0.000 1.125 208 I CA 2.359 63.574 61.300 -0.143 0.000 1.392 208 I CB 0.028 37.953 38.000 -0.126 0.000 1.065 208 I HN 0.427 nan 8.210 nan 0.000 0.424 209 A N -1.257 121.390 122.820 -0.288 0.000 2.423 209 A HA 0.201 4.514 4.320 -0.012 0.000 0.246 209 A C 2.004 179.294 177.584 -0.491 0.000 1.278 209 A CA 0.308 52.137 52.037 -0.347 0.000 0.903 209 A CB -0.210 18.634 19.000 -0.260 0.000 0.997 209 A HN 0.369 nan 8.150 nan 0.000 0.510 210 S N -0.196 115.146 115.700 -0.597 0.000 2.345 210 S HA 0.014 4.477 4.470 -0.012 0.000 0.220 210 S C 0.046 174.030 174.600 -1.027 0.000 1.031 210 S CA 1.197 58.725 58.200 -1.120 0.000 0.996 210 S CB -0.266 62.479 63.200 -0.758 0.000 0.882 210 S HN 0.551 nan 8.310 nan 0.000 0.445 211 F N 1.568 121.478 119.950 -0.067 0.000 2.584 211 F HA 0.434 4.955 4.527 -0.011 0.000 0.328 211 F C -2.988 172.811 175.800 -0.000 0.000 1.407 211 F CA -2.533 55.477 58.000 0.016 0.000 1.145 211 F CB 0.905 39.941 39.000 0.060 0.000 1.440 211 F HN -0.037 nan 8.300 nan 0.000 0.580 212 P HA 0.493 nan 4.420 nan 0.000 0.292 212 P C -0.576 176.818 177.300 0.156 0.000 1.283 212 P CA -0.448 62.700 63.100 0.080 0.000 0.835 212 P CB 1.941 33.637 31.700 -0.007 0.000 1.017 213 S N 1.248 117.071 115.700 0.205 0.000 2.579 213 S HA 0.837 5.300 4.470 -0.012 0.000 0.272 213 S C -1.490 173.300 174.600 0.317 0.000 1.141 213 S CA -0.769 57.578 58.200 0.245 0.000 0.843 213 S CB 1.207 64.596 63.200 0.315 0.000 1.122 213 S HN 0.529 nan 8.310 nan 0.000 0.468 214 Y N -1.456 118.913 120.300 0.116 0.000 2.534 214 Y HA 0.902 5.446 4.550 -0.011 0.000 0.345 214 Y C -3.428 172.279 175.900 -0.321 0.000 1.031 214 Y CA -2.580 55.470 58.100 -0.084 0.000 1.022 214 Y CB 1.370 39.787 38.460 -0.071 0.000 1.292 214 Y HN 0.561 nan 8.280 nan 0.000 0.459 215 P HA 0.415 nan 4.420 nan 0.000 0.283 215 P C -1.344 175.856 177.300 -0.166 0.000 1.271 215 P CA -0.389 62.330 63.100 -0.635 0.000 0.841 215 P CB 2.337 33.425 31.700 -1.020 0.000 1.122 216 E N 0.175 120.298 120.200 -0.127 0.000 2.312 216 E HA 0.427 4.770 4.350 -0.012 0.000 0.267 216 E C 0.087 176.655 176.600 -0.053 0.000 0.894 216 E CA -1.024 55.352 56.400 -0.041 0.000 0.773 216 E CB 1.469 31.175 29.700 0.009 0.000 1.241 216 E HN 0.284 nan 8.360 nan 0.000 0.432 217 I N 0.000 120.550 120.570 -0.034 0.000 2.984 217 I HA 0.000 4.163 4.170 -0.012 0.000 0.288 217 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 217 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494