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 1yqz_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKIVVVGAVA GGATCASQIR RLDKESDIII FEKDRDMSFA NCALPYVIGE DATA SEQUENCE VVEDRRYALA YTPEKFYDRK QITVKTYHEV IAINDERQTV SVLNRKTNEQ DATA SEQUENCE FEESYDKLIL SPGASANSLG FESDITFTLR NLEDTDAIDQ FIKANQVDKV DATA SEQUENCE LVVGAGYVSL EVLENLYERG LHPTLIHRSD KINKLMDADM NQPILDELDK DATA SEQUENCE REIPYRLNEE INAINGNEIT FKSGKVEHYD MIIEGVGTHP NSKFIESSNI DATA SEQUENCE KLDRKGFIPV NDKFETNVPN IYAIGDIATS HYRHVDLPAS VPLAWGAHRA DATA SEQUENCE ASIVAEQIAG NDTIEFKGFL GNNIVKFFDY TFASVGVKPN ELKQFDYKMV DATA SEQUENCE EVTQGAHANY YPGNSPLHLR VYYDTSNRQI LRAAAVGKEG ADKRIDVLSM DATA SEQUENCE AMMNQLTVDE LTEFEVAYAP PYSHPKDLIN MIGYKAK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.334 177.300 0.057 0.000 1.155 2 P CA 0.000 63.131 63.100 0.052 0.000 0.800 2 P CB 0.000 31.742 31.700 0.070 0.000 0.726 3 K N 2.037 122.483 120.400 0.077 0.000 2.349 3 K HA 0.361 4.716 4.320 0.058 0.000 0.288 3 K C -0.378 176.295 176.600 0.121 0.000 1.058 3 K CA -0.384 55.956 56.287 0.089 0.000 0.953 3 K CB 0.307 32.868 32.500 0.101 0.000 0.997 3 K HN 0.293 nan 8.250 nan 0.000 0.477 4 I N 5.260 125.881 120.570 0.084 0.000 2.378 4 I HA 0.251 4.456 4.170 0.058 0.000 0.291 4 I C -0.301 175.847 176.117 0.052 0.000 0.992 4 I CA -0.924 60.417 61.300 0.069 0.000 1.154 4 I CB 1.487 39.494 38.000 0.012 0.000 1.315 4 I HN 0.309 nan 8.210 nan 0.000 0.448 5 V N 6.991 126.941 119.914 0.060 0.000 2.495 5 V HA 0.512 4.667 4.120 0.058 0.000 0.298 5 V C -0.019 176.065 176.094 -0.016 0.000 1.031 5 V CA -0.671 61.653 62.300 0.039 0.000 0.871 5 V CB 2.580 34.503 31.823 0.166 0.000 0.988 5 V HN 0.457 nan 8.190 nan 0.000 0.432 6 V N 5.220 125.110 119.914 -0.040 0.000 2.555 6 V HA 0.502 4.657 4.120 0.058 0.000 0.302 6 V C -0.342 175.760 176.094 0.014 0.000 1.038 6 V CA -0.704 61.576 62.300 -0.034 0.000 0.887 6 V CB 2.140 33.920 31.823 -0.071 0.000 0.991 6 V HN 0.579 nan 8.190 nan 0.000 0.434 7 V N 3.479 123.421 119.914 0.047 0.000 2.328 7 V HA 0.887 5.042 4.120 0.058 0.000 0.278 7 V C 0.521 176.631 176.094 0.028 0.000 1.021 7 V CA 0.265 62.610 62.300 0.075 0.000 0.838 7 V CB 0.686 32.579 31.823 0.116 0.000 0.999 7 V HN 1.347 nan 8.190 nan 0.000 0.447 8 G N 4.097 112.898 108.800 0.001 0.000 3.233 8 G HA2 0.319 4.314 3.960 0.058 0.000 0.686 8 G HA3 0.319 4.314 3.960 0.058 0.000 0.686 8 G C -0.243 174.611 174.900 -0.078 0.000 1.153 8 G CA -0.280 44.804 45.100 -0.027 0.000 0.853 8 G HN 1.495 nan 8.290 nan 0.000 0.582 9 A N 2.081 124.838 122.820 -0.106 0.000 2.965 9 A HA 0.761 5.115 4.320 0.058 0.000 0.304 9 A C 1.009 178.451 177.584 -0.237 0.000 1.214 9 A CA 0.725 52.652 52.037 -0.184 0.000 0.977 9 A CB 0.206 19.084 19.000 -0.204 0.000 1.127 9 A HN 1.628 nan 8.150 nan 0.000 0.572 10 V N -1.310 118.463 119.914 -0.234 0.000 7.034 10 V HA 0.454 4.609 4.120 0.058 0.000 0.237 10 V C 2.288 178.227 176.094 -0.258 0.000 1.632 10 V CA 0.285 62.389 62.300 -0.327 0.000 0.733 10 V CB -0.414 31.092 31.823 -0.528 0.000 1.824 10 V HN 0.301 nan 8.190 nan 0.000 0.333 11 A N 0.314 122.997 122.820 -0.230 0.000 1.883 11 A HA -0.051 4.304 4.320 0.058 0.000 0.217 11 A C 2.037 179.481 177.584 -0.234 0.000 1.186 11 A CA 2.619 54.567 52.037 -0.148 0.000 0.624 11 A CB -1.290 17.694 19.000 -0.028 0.000 0.822 11 A HN 0.957 nan 8.150 nan 0.000 0.444 12 G N -1.471 107.216 108.800 -0.189 0.000 2.437 12 G HA2 0.237 4.231 3.960 0.058 0.000 0.212 12 G HA3 0.237 4.231 3.960 0.058 0.000 0.212 12 G C 1.487 176.257 174.900 -0.216 0.000 1.174 12 G CA 1.063 46.031 45.100 -0.221 0.000 0.811 12 G HN 0.676 nan 8.290 nan 0.000 0.537 13 G N 1.199 109.898 108.800 -0.169 0.000 2.414 13 G HA2 0.100 4.095 3.960 0.058 0.000 0.215 13 G HA3 0.100 4.095 3.960 0.058 0.000 0.215 13 G C 2.051 176.862 174.900 -0.149 0.000 1.188 13 G CA 1.566 46.578 45.100 -0.146 0.000 0.783 13 G HN 0.590 nan 8.290 nan 0.000 0.537 14 A N 0.256 122.969 122.820 -0.178 0.000 1.930 14 A HA 0.023 4.378 4.320 0.058 0.000 0.217 14 A C 2.524 180.079 177.584 -0.048 0.000 1.175 14 A CA 2.401 54.349 52.037 -0.148 0.000 0.627 14 A CB -0.900 17.924 19.000 -0.293 0.000 0.815 14 A HN 0.300 nan 8.150 nan 0.000 0.443 15 T N -0.982 113.471 114.554 -0.169 0.000 2.708 15 T HA -0.213 4.172 4.350 0.058 0.000 0.266 15 T C 1.977 176.561 174.700 -0.192 0.000 1.037 15 T CA 1.481 63.444 62.100 -0.227 0.000 1.146 15 T CB -0.857 67.700 68.868 -0.519 0.000 0.865 15 T HN 0.618 nan 8.240 nan 0.000 0.435 16 C N 1.624 120.800 119.300 -0.206 0.000 2.432 16 C HA 0.108 4.603 4.460 0.058 0.000 0.277 16 C C 3.159 178.064 174.990 -0.141 0.000 1.249 16 C CA 0.715 59.616 59.018 -0.195 0.000 1.725 16 C CB -1.491 26.121 27.740 -0.213 0.000 2.028 16 C HN 0.606 nan 8.230 nan 0.000 0.477 17 A N -0.523 122.241 122.820 -0.093 0.000 1.908 17 A HA -0.171 4.184 4.320 0.058 0.000 0.218 17 A C 2.435 179.969 177.584 -0.084 0.000 1.181 17 A CA 2.363 54.366 52.037 -0.057 0.000 0.627 17 A CB -1.291 17.726 19.000 0.028 0.000 0.818 17 A HN 0.660 nan 8.150 nan 0.000 0.445 18 S N -1.085 114.574 115.700 -0.068 0.000 2.368 18 S HA -0.196 4.309 4.470 0.058 0.000 0.225 18 S C 2.141 176.658 174.600 -0.139 0.000 1.030 18 S CA 1.592 59.701 58.200 -0.151 0.000 0.999 18 S CB -0.376 62.766 63.200 -0.096 0.000 0.844 18 S HN 0.583 nan 8.310 nan 0.000 0.459 19 Q N 0.499 120.225 119.800 -0.124 0.000 2.167 19 Q HA 0.044 4.419 4.340 0.058 0.000 0.202 19 Q C 2.228 178.159 176.000 -0.115 0.000 0.970 19 Q CA 1.063 56.795 55.803 -0.118 0.000 0.855 19 Q CB -0.434 28.224 28.738 -0.132 0.000 0.911 19 Q HN 0.630 nan 8.270 nan 0.000 0.438 20 I N 0.404 120.901 120.570 -0.122 0.000 2.252 20 I HA -0.249 3.956 4.170 0.058 0.000 0.245 20 I C 2.492 178.547 176.117 -0.103 0.000 1.102 20 I CA 0.852 62.086 61.300 -0.110 0.000 1.385 20 I CB -0.159 37.776 38.000 -0.109 0.000 1.064 20 I HN 0.080 nan 8.210 nan 0.000 0.414 21 R N 1.542 121.967 120.500 -0.124 0.000 2.120 21 R HA -0.119 4.256 4.340 0.058 0.000 0.234 21 R C 2.212 178.441 176.300 -0.119 0.000 1.123 21 R CA 1.444 57.463 56.100 -0.135 0.000 0.975 21 R CB -0.394 29.789 30.300 -0.194 0.000 0.866 21 R HN 0.238 nan 8.270 nan 0.000 0.446 22 R N -0.387 120.046 120.500 -0.112 0.000 2.105 22 R HA -0.084 4.291 4.340 0.058 0.000 0.239 22 R C 1.926 178.183 176.300 -0.071 0.000 1.135 22 R CA 1.670 57.716 56.100 -0.089 0.000 0.967 22 R CB -0.276 29.978 30.300 -0.077 0.000 0.861 22 R HN 0.276 nan 8.270 nan 0.000 0.442 23 L N -0.684 120.498 121.223 -0.069 0.000 2.463 23 L HA 0.115 4.490 4.340 0.058 0.000 0.219 23 L C 0.247 177.087 176.870 -0.050 0.000 1.088 23 L CA 0.128 54.935 54.840 -0.054 0.000 0.849 23 L CB 0.228 42.255 42.059 -0.052 0.000 1.012 23 L HN 0.020 nan 8.230 nan 0.000 0.468 24 D N -0.162 120.203 120.400 -0.060 0.000 2.602 24 D HA 0.147 4.822 4.640 0.058 0.000 0.245 24 D C 0.124 176.387 176.300 -0.063 0.000 1.325 24 D CA -0.255 53.714 54.000 -0.052 0.000 0.952 24 D CB 1.324 42.096 40.800 -0.045 0.000 1.317 24 D HN -0.242 nan 8.370 nan 0.000 0.577 25 K N 2.401 122.766 120.400 -0.058 0.000 2.374 25 K HA 0.133 4.488 4.320 0.058 0.000 0.196 25 K C 0.583 177.148 176.600 -0.058 0.000 1.023 25 K CA 0.160 56.405 56.287 -0.070 0.000 1.103 25 K CB 0.910 33.369 32.500 -0.068 0.000 0.848 25 K HN 0.340 nan 8.250 nan 0.000 0.528 26 E N 0.357 120.532 120.200 -0.042 0.000 2.290 26 E HA 0.125 4.510 4.350 0.058 0.000 0.197 26 E C -0.052 176.536 176.600 -0.020 0.000 0.948 26 E CA 0.200 56.584 56.400 -0.028 0.000 0.895 26 E CB 0.372 30.061 29.700 -0.018 0.000 0.865 26 E HN -0.081 nan 8.360 nan 0.000 0.486 27 S N 1.794 117.481 115.700 -0.021 0.000 2.562 27 S HA 0.072 4.577 4.470 0.058 0.000 0.281 27 S C -0.306 174.289 174.600 -0.009 0.000 1.333 27 S CA -0.278 57.917 58.200 -0.008 0.000 1.052 27 S CB 0.364 63.560 63.200 -0.007 0.000 0.884 27 S HN 0.087 nan 8.310 nan 0.000 0.506 28 D N 2.018 122.424 120.400 0.010 0.000 2.308 28 D HA 0.347 5.022 4.640 0.058 0.000 0.251 28 D C -0.251 176.056 176.300 0.012 0.000 1.127 28 D CA 0.204 54.215 54.000 0.018 0.000 0.876 28 D CB 0.698 41.519 40.800 0.035 0.000 1.176 28 D HN 0.311 nan 8.370 nan 0.000 0.446 29 I N 2.872 123.442 120.570 -0.000 0.000 2.466 29 I HA 0.406 4.610 4.170 0.058 0.000 0.289 29 I C -0.292 175.804 176.117 -0.035 0.000 1.026 29 I CA -0.777 60.513 61.300 -0.018 0.000 1.078 29 I CB 2.183 40.162 38.000 -0.034 0.000 1.249 29 I HN 0.145 nan 8.210 nan 0.000 0.429 30 I N 7.223 127.738 120.570 -0.092 0.000 2.545 30 I HA 0.562 4.766 4.170 0.058 0.000 0.292 30 I C -1.238 174.665 176.117 -0.356 0.000 1.040 30 I CA -0.556 60.607 61.300 -0.229 0.000 1.068 30 I CB 1.792 39.610 38.000 -0.304 0.000 1.251 30 I HN 0.461 nan 8.210 nan 0.000 0.424 31 I N 7.000 127.326 120.570 -0.405 0.000 2.433 31 I HA 0.376 4.581 4.170 0.058 0.000 0.292 31 I C -1.187 174.629 176.117 -0.502 0.000 1.001 31 I CA -0.515 60.567 61.300 -0.364 0.000 1.119 31 I CB 1.680 39.557 38.000 -0.205 0.000 1.289 31 I HN 0.397 nan 8.210 nan 0.000 0.438 32 F N 3.736 123.666 119.950 -0.033 0.000 2.436 32 F HA 0.431 4.992 4.527 0.058 0.000 0.340 32 F C 0.256 176.031 175.800 -0.042 0.000 1.113 32 F CA -0.606 57.380 58.000 -0.023 0.000 1.022 32 F CB 1.563 40.557 39.000 -0.010 0.000 1.128 32 F HN 0.389 nan 8.300 nan 0.000 0.466 33 E N 3.133 123.426 120.200 0.156 0.000 2.218 33 E HA 0.221 4.606 4.350 0.058 0.000 0.263 33 E C 0.195 176.844 176.600 0.082 0.000 0.879 33 E CA -0.829 55.608 56.400 0.060 0.000 0.762 33 E CB 1.277 30.971 29.700 -0.010 0.000 1.166 33 E HN 0.616 nan 8.360 nan 0.000 0.415 34 K N 2.664 123.090 120.400 0.043 0.000 2.211 34 K HA 0.017 4.372 4.320 0.058 0.000 0.203 34 K C -0.052 176.589 176.600 0.068 0.000 1.050 34 K CA 0.705 57.023 56.287 0.052 0.000 0.945 34 K CB 0.153 32.649 32.500 -0.006 0.000 0.732 34 K HN 0.350 nan 8.250 nan 0.000 0.451 35 D N 0.601 120.994 120.400 -0.013 0.000 2.539 35 D HA 0.092 4.767 4.640 0.058 0.000 0.276 35 D C 0.712 176.728 176.300 -0.475 0.000 1.206 35 D CA -0.547 53.388 54.000 -0.108 0.000 1.081 35 D CB 0.817 41.592 40.800 -0.043 0.000 1.142 35 D HN -0.031 nan 8.370 nan 0.000 0.595 36 R N -0.335 119.799 120.500 -0.609 0.000 2.090 36 R HA -0.052 4.323 4.340 0.058 0.000 0.228 36 R C -0.466 175.623 176.300 -0.351 0.000 1.110 36 R CA 1.002 56.615 56.100 -0.812 0.000 0.973 36 R CB 0.237 30.302 30.300 -0.391 0.000 0.869 36 R HN 0.403 nan 8.270 nan 0.000 0.440 37 D N 0.934 121.244 120.400 -0.150 0.000 2.362 37 D HA 0.181 4.856 4.640 0.058 0.000 0.247 37 D C -0.228 176.126 176.300 0.091 0.000 1.050 37 D CA -0.414 53.586 54.000 -0.000 0.000 0.839 37 D CB 1.942 42.790 40.800 0.080 0.000 1.283 37 D HN 0.175 nan 8.370 nan 0.000 0.477 38 M N -1.454 118.155 119.600 0.016 0.000 2.528 38 M HA 0.462 4.977 4.480 0.058 0.000 0.318 38 M C 0.250 176.522 176.300 -0.047 0.000 1.195 38 M CA -0.459 54.800 55.300 -0.069 0.000 1.000 38 M CB 1.704 34.169 32.600 -0.225 0.000 1.615 38 M HN 0.168 nan 8.290 nan 0.000 0.469 39 S N 0.641 116.237 115.700 -0.174 0.000 3.581 39 S HA -0.169 4.336 4.470 0.058 0.000 0.354 39 S C -0.264 174.310 174.600 -0.042 0.000 1.059 39 S CA 0.974 59.090 58.200 -0.139 0.000 1.060 39 S CB -2.502 60.689 63.200 -0.014 0.000 0.908 39 S HN 0.746 nan 8.310 nan 0.000 0.475 40 F N -0.586 119.367 119.950 0.005 0.000 2.406 40 F HA 0.693 5.255 4.527 0.059 0.000 0.327 40 F C 0.495 176.323 175.800 0.046 0.000 1.153 40 F CA -1.001 57.013 58.000 0.025 0.000 1.218 40 F CB 0.526 39.533 39.000 0.011 0.000 1.215 40 F HN 0.110 nan 8.300 nan 0.000 0.570 41 A N 2.860 125.853 122.820 0.288 0.000 2.807 41 A HA 0.267 4.622 4.320 0.058 0.000 0.307 41 A C 0.650 178.401 177.584 0.278 0.000 1.532 41 A CA -0.684 51.465 52.037 0.187 0.000 1.215 41 A CB -1.397 17.699 19.000 0.161 0.000 1.127 41 A HN 0.876 nan 8.150 nan 0.000 0.543 42 N N 1.275 120.115 118.700 0.234 0.000 2.060 42 N HA -0.212 4.562 4.740 0.058 0.000 0.195 42 N C 1.191 176.834 175.510 0.221 0.000 1.028 42 N CA 2.243 55.487 53.050 0.323 0.000 0.861 42 N CB -0.649 37.956 38.487 0.195 0.000 1.029 42 N HN 0.639 nan 8.380 nan 0.000 0.428 43 C N -0.001 119.405 119.300 0.177 0.000 2.456 43 C HA 0.283 4.778 4.460 0.058 0.000 0.279 43 C C 2.564 177.703 174.990 0.248 0.000 1.427 43 C CA 0.095 59.229 59.018 0.192 0.000 1.778 43 C CB -1.567 26.275 27.740 0.169 0.000 1.842 43 C HN 0.539 nan 8.230 nan 0.000 0.531 44 A N 0.425 123.379 122.820 0.223 0.000 2.123 44 A HA 0.142 4.496 4.320 0.058 0.000 0.214 44 A C 1.976 179.696 177.584 0.227 0.000 1.152 44 A CA 0.621 52.817 52.037 0.266 0.000 0.728 44 A CB -0.384 18.716 19.000 0.167 0.000 0.814 44 A HN 0.598 nan 8.150 nan 0.000 0.464 45 L N -0.386 120.926 121.223 0.148 0.000 2.043 45 L HA -0.152 4.223 4.340 0.058 0.000 0.212 45 L C -0.549 176.305 176.870 -0.027 0.000 1.075 45 L CA 1.507 56.385 54.840 0.063 0.000 0.752 45 L CB -1.661 40.425 42.059 0.045 0.000 0.891 45 L HN 0.222 nan 8.230 nan 0.000 0.432 46 P HA -0.162 nan 4.420 nan 0.000 0.217 46 P C 1.210 178.302 177.300 -0.346 0.000 1.150 46 P CA 1.393 64.311 63.100 -0.302 0.000 0.832 46 P CB -0.033 31.372 31.700 -0.492 0.000 0.787 47 Y N -1.417 118.890 120.300 0.012 0.000 2.373 47 Y HA -0.105 4.479 4.550 0.057 0.000 0.293 47 Y C 2.276 178.183 175.900 0.012 0.000 1.129 47 Y CA 0.434 58.537 58.100 0.005 0.000 1.226 47 Y CB -1.161 37.297 38.460 -0.003 0.000 1.000 47 Y HN -0.238 nan 8.280 nan 0.000 0.549 48 V N 0.168 120.152 119.914 0.116 0.000 2.358 48 V HA -0.276 3.879 4.120 0.058 0.000 0.246 48 V C 2.123 178.239 176.094 0.037 0.000 1.047 48 V CA 1.630 63.980 62.300 0.083 0.000 1.035 48 V CB -0.516 31.351 31.823 0.073 0.000 0.658 48 V HN 0.400 nan 8.190 nan 0.000 0.452 49 I N 0.965 121.533 120.570 -0.004 0.000 2.286 49 I HA -0.164 4.041 4.170 0.058 0.000 0.248 49 I C 2.364 178.476 176.117 -0.009 0.000 1.115 49 I CA 1.731 63.017 61.300 -0.023 0.000 1.392 49 I CB -0.706 37.261 38.000 -0.054 0.000 1.065 49 I HN 0.428 nan 8.210 nan 0.000 0.418 50 G N -0.499 108.299 108.800 -0.005 0.000 2.848 50 G HA2 -0.069 3.926 3.960 0.058 0.000 0.208 50 G HA3 -0.069 3.926 3.960 0.058 0.000 0.208 50 G C 0.678 175.603 174.900 0.041 0.000 1.152 50 G CA 0.070 45.180 45.100 0.017 0.000 0.789 50 G HN 0.545 nan 8.290 nan 0.000 0.531 51 E N -1.720 118.510 120.200 0.050 0.000 3.070 51 E HA -0.192 4.193 4.350 0.058 0.000 0.285 51 E C 1.381 178.024 176.600 0.072 0.000 0.972 51 E CA 0.331 56.764 56.400 0.055 0.000 0.915 51 E CB -1.569 28.152 29.700 0.035 0.000 1.466 51 E HN 0.348 nan 8.360 nan 0.000 0.432 52 V N -0.244 119.730 119.914 0.100 0.000 2.591 52 V HA -0.070 4.085 4.120 0.058 0.000 0.249 52 V C 0.958 177.105 176.094 0.088 0.000 1.053 52 V CA 1.436 63.799 62.300 0.104 0.000 1.068 52 V CB 0.589 32.517 31.823 0.175 0.000 0.689 52 V HN 0.123 nan 8.190 nan 0.000 0.462 53 V N 1.115 121.098 119.914 0.115 0.000 2.311 53 V HA 0.294 4.449 4.120 0.058 0.000 0.275 53 V C 0.834 177.011 176.094 0.138 0.000 1.022 53 V CA -0.332 62.040 62.300 0.120 0.000 0.830 53 V CB 1.290 33.185 31.823 0.120 0.000 1.012 53 V HN 0.380 nan 8.190 nan 0.000 0.452 54 E N 1.735 122.024 120.200 0.147 0.000 2.079 54 E HA -0.005 4.380 4.350 0.058 0.000 0.191 54 E C 0.625 177.289 176.600 0.106 0.000 0.961 54 E CA 0.198 56.662 56.400 0.107 0.000 0.823 54 E CB 0.140 29.889 29.700 0.081 0.000 0.789 54 E HN 0.679 nan 8.360 nan 0.000 0.459 55 D N 1.893 122.370 120.400 0.128 0.000 2.376 55 D HA -0.068 4.607 4.640 0.058 0.000 0.278 55 D C 0.993 177.338 176.300 0.074 0.000 1.384 55 D CA 0.243 54.267 54.000 0.040 0.000 1.033 55 D CB 0.212 40.945 40.800 -0.112 0.000 1.102 55 D HN -0.045 nan 8.370 nan 0.000 0.530 56 R N 3.376 123.907 120.500 0.052 0.000 2.249 56 R HA -0.146 4.229 4.340 0.058 0.000 0.230 56 R C 2.039 178.373 176.300 0.057 0.000 1.121 56 R CA 0.927 57.066 56.100 0.065 0.000 0.997 56 R CB 0.051 30.376 30.300 0.041 0.000 0.867 56 R HN 0.366 nan 8.270 nan 0.000 0.465 57 R N -0.786 119.711 120.500 -0.005 0.000 2.189 57 R HA -0.161 4.214 4.340 0.058 0.000 0.223 57 R C 1.139 177.448 176.300 0.014 0.000 1.092 57 R CA 1.352 57.426 56.100 -0.043 0.000 0.989 57 R CB -0.145 30.069 30.300 -0.144 0.000 0.876 57 R HN 0.435 nan 8.270 nan 0.000 0.457 58 Y N -0.874 119.438 120.300 0.020 0.000 2.457 58 Y HA 0.002 4.587 4.550 0.059 0.000 0.292 58 Y C 2.111 178.039 175.900 0.047 0.000 1.125 58 Y CA 0.341 58.456 58.100 0.025 0.000 1.254 58 Y CB 0.356 38.833 38.460 0.028 0.000 1.012 58 Y HN 0.239 nan 8.280 nan 0.000 0.555 59 A N -0.687 122.265 122.820 0.219 0.000 2.275 59 A HA 0.186 4.541 4.320 0.058 0.000 0.212 59 A C -0.089 177.601 177.584 0.175 0.000 1.201 59 A CA 0.345 52.491 52.037 0.181 0.000 0.843 59 A CB 0.045 19.135 19.000 0.149 0.000 0.873 59 A HN 0.227 nan 8.150 nan 0.000 0.492 60 L N -1.411 119.895 121.223 0.138 0.000 2.441 60 L HA 0.683 5.058 4.340 0.058 0.000 0.270 60 L C 0.704 177.618 176.870 0.072 0.000 0.973 60 L CA 0.177 55.090 54.840 0.121 0.000 0.842 60 L CB 1.579 43.696 42.059 0.096 0.000 1.239 60 L HN 0.043 nan 8.230 nan 0.000 0.406 61 A N 4.255 127.120 122.820 0.074 0.000 2.081 61 A HA 0.297 4.652 4.320 0.058 0.000 0.214 61 A C -0.042 177.448 177.584 -0.156 0.000 1.158 61 A CA 0.948 52.977 52.037 -0.013 0.000 0.724 61 A CB -0.010 19.037 19.000 0.079 0.000 0.826 61 A HN 0.608 nan 8.150 nan 0.000 0.463 62 Y N -1.891 118.438 120.300 0.048 0.000 2.638 62 Y HA 0.453 5.038 4.550 0.058 0.000 0.335 62 Y C 0.038 175.945 175.900 0.012 0.000 1.155 62 Y CA -0.334 57.801 58.100 0.059 0.000 1.046 62 Y CB 1.774 40.293 38.460 0.098 0.000 1.303 62 Y HN 0.061 nan 8.280 nan 0.000 0.460 63 T N -2.227 112.490 114.554 0.271 0.000 2.924 63 T HA 0.413 4.798 4.350 0.058 0.000 0.291 63 T C -2.639 172.149 174.700 0.147 0.000 1.045 63 T CA -2.421 59.764 62.100 0.141 0.000 1.015 63 T CB 2.314 71.253 68.868 0.118 0.000 1.103 63 T HN 0.198 nan 8.240 nan 0.000 0.496 64 P HA -0.081 nan 4.420 nan 0.000 0.216 64 P C 1.410 178.810 177.300 0.166 0.000 1.150 64 P CA 0.964 64.109 63.100 0.075 0.000 0.837 64 P CB 0.189 31.901 31.700 0.021 0.000 0.786 65 E N 0.170 120.456 120.200 0.143 0.000 2.077 65 E HA -0.217 4.168 4.350 0.058 0.000 0.193 65 E C 1.708 178.438 176.600 0.218 0.000 0.989 65 E CA 1.264 57.759 56.400 0.158 0.000 0.800 65 E CB -0.134 29.632 29.700 0.110 0.000 0.746 65 E HN 0.167 nan 8.360 nan 0.000 0.452 66 K N -0.438 120.110 120.400 0.247 0.000 2.148 66 K HA -0.117 4.238 4.320 0.058 0.000 0.204 66 K C 1.982 178.791 176.600 0.349 0.000 1.050 66 K CA 0.886 57.358 56.287 0.308 0.000 0.942 66 K CB -0.186 32.537 32.500 0.371 0.000 0.724 66 K HN 0.122 nan 8.250 nan 0.000 0.446 67 F N 0.351 120.352 119.950 0.084 0.000 2.186 67 F HA -0.196 4.365 4.527 0.057 0.000 0.299 67 F C 2.203 177.949 175.800 -0.090 0.000 1.090 67 F CA 1.096 58.979 58.000 -0.195 0.000 1.307 67 F CB -0.245 38.604 39.000 -0.251 0.000 1.019 67 F HN 0.011 nan 8.300 nan 0.000 0.489 68 Y N 0.811 121.159 120.300 0.080 0.000 2.220 68 Y HA -0.182 4.403 4.550 0.058 0.000 0.291 68 Y C 2.251 178.132 175.900 -0.032 0.000 1.129 68 Y CA 1.848 59.947 58.100 -0.003 0.000 1.161 68 Y CB -0.591 37.881 38.460 0.020 0.000 0.997 68 Y HN -0.042 nan 8.280 nan 0.000 0.522 69 D N -0.356 120.080 120.400 0.060 0.000 2.123 69 D HA -0.158 4.517 4.640 0.058 0.000 0.196 69 D C 2.155 178.398 176.300 -0.095 0.000 0.992 69 D CA 1.279 55.279 54.000 -0.000 0.000 0.833 69 D CB -0.075 40.776 40.800 0.085 0.000 0.954 69 D HN 0.318 nan 8.370 nan 0.000 0.455 70 R N 0.106 120.554 120.500 -0.087 0.000 2.140 70 R HA 0.124 4.499 4.340 0.058 0.000 0.213 70 R C 1.455 177.603 176.300 -0.253 0.000 1.059 70 R CA 0.595 56.626 56.100 -0.115 0.000 1.000 70 R CB 0.294 30.596 30.300 0.002 0.000 0.910 70 R HN 0.176 nan 8.270 nan 0.000 0.455 71 K N 0.142 120.297 120.400 -0.408 0.000 2.438 71 K HA 0.103 4.458 4.320 0.058 0.000 0.206 71 K C -0.361 175.968 176.600 -0.450 0.000 1.081 71 K CA -0.109 55.889 56.287 -0.482 0.000 1.053 71 K CB 0.927 32.960 32.500 -0.777 0.000 0.908 71 K HN -0.169 nan 8.250 nan 0.000 0.556 72 Q N 0.469 119.940 119.800 -0.549 0.000 2.457 72 Q HA -0.174 4.201 4.340 0.058 0.000 0.283 72 Q C -0.855 174.935 176.000 -0.350 0.000 1.234 72 Q CA 0.913 56.286 55.803 -0.716 0.000 0.877 72 Q CB -1.824 26.626 28.738 -0.481 0.000 1.250 72 Q HN 0.409 nan 8.270 nan 0.000 0.481 73 I N -0.053 120.402 120.570 -0.191 0.000 2.404 73 I HA 0.290 4.495 4.170 0.058 0.000 0.293 73 I C 0.313 176.596 176.117 0.277 0.000 0.992 73 I CA -0.729 60.591 61.300 0.034 0.000 1.149 73 I CB 1.978 39.972 38.000 -0.011 0.000 1.315 73 I HN -0.101 nan 8.210 nan 0.000 0.446 74 T N 5.817 120.492 114.554 0.202 0.000 2.780 74 T HA 0.413 4.798 4.350 0.058 0.000 0.294 74 T C -0.194 174.491 174.700 -0.025 0.000 0.949 74 T CA -0.328 61.834 62.100 0.104 0.000 1.074 74 T CB 1.086 69.945 68.868 -0.014 0.000 0.910 74 T HN 0.201 nan 8.240 nan 0.000 0.501 75 V N 4.893 124.784 119.914 -0.039 0.000 2.483 75 V HA 0.413 4.568 4.120 0.058 0.000 0.297 75 V C -0.104 175.911 176.094 -0.132 0.000 1.027 75 V CA -0.937 61.286 62.300 -0.128 0.000 0.855 75 V CB 1.775 33.508 31.823 -0.149 0.000 0.995 75 V HN 0.739 nan 8.190 nan 0.000 0.424 76 K N 3.483 123.778 120.400 -0.175 0.000 2.389 76 K HA 0.480 4.834 4.320 0.058 0.000 0.261 76 K C 0.258 176.880 176.600 0.038 0.000 1.014 76 K CA -0.409 55.785 56.287 -0.154 0.000 0.920 76 K CB 1.663 33.901 32.500 -0.437 0.000 1.149 76 K HN 0.881 nan 8.250 nan 0.000 0.444 77 T N -1.170 113.434 114.554 0.083 0.000 2.816 77 T HA 0.145 4.530 4.350 0.058 0.000 0.282 77 T C 0.592 175.485 174.700 0.322 0.000 0.993 77 T CA -0.368 61.781 62.100 0.081 0.000 0.994 77 T CB 0.120 68.930 68.868 -0.097 0.000 1.025 77 T HN 0.727 nan 8.240 nan 0.000 0.529 78 Y N -0.983 119.427 120.300 0.183 0.000 3.721 78 Y HA -0.218 4.367 4.550 0.059 0.000 0.218 78 Y C 0.057 176.020 175.900 0.105 0.000 1.188 78 Y CA 0.327 58.501 58.100 0.123 0.000 1.607 78 Y CB -2.206 36.307 38.460 0.089 0.000 1.496 78 Y HN 0.733 nan 8.280 nan 0.000 0.626 79 H N 0.260 119.440 119.070 0.184 0.000 2.800 79 H HA 0.380 4.971 4.556 0.058 0.000 0.322 79 H C -0.454 174.875 175.328 0.000 0.000 0.979 79 H CA -0.909 55.211 56.048 0.120 0.000 1.277 79 H CB 1.205 31.137 29.762 0.283 0.000 1.484 79 H HN 0.294 nan 8.280 nan 0.000 0.512 80 E N 3.547 123.709 120.200 -0.063 0.000 2.134 80 E HA 0.332 4.716 4.350 0.058 0.000 0.278 80 E C -0.716 175.707 176.600 -0.296 0.000 0.959 80 E CA -0.823 55.484 56.400 -0.156 0.000 0.783 80 E CB 0.994 30.616 29.700 -0.131 0.000 1.095 80 E HN 0.304 nan 8.360 nan 0.000 0.399 81 V N 7.275 126.952 119.914 -0.394 0.000 2.479 81 V HA 0.013 4.168 4.120 0.058 0.000 0.281 81 V C 1.158 177.001 176.094 -0.418 0.000 1.031 81 V CA 0.419 62.452 62.300 -0.445 0.000 1.038 81 V CB 0.478 32.045 31.823 -0.427 0.000 0.981 81 V HN 0.702 nan 8.190 nan 0.000 0.478 82 I N 2.172 122.619 120.570 -0.205 0.000 4.070 82 I HA 0.729 4.934 4.170 0.058 0.000 0.328 82 I C 0.653 176.828 176.117 0.096 0.000 1.298 82 I CA 0.169 61.435 61.300 -0.056 0.000 1.173 82 I CB 0.390 38.340 38.000 -0.082 0.000 1.051 82 I HN 0.535 nan 8.210 nan 0.000 0.409 83 A N 1.357 124.244 122.820 0.112 0.000 2.605 83 A HA 0.757 5.112 4.320 0.058 0.000 0.294 83 A C -1.351 176.325 177.584 0.152 0.000 1.062 83 A CA -0.439 51.682 52.037 0.141 0.000 0.682 83 A CB 1.134 20.166 19.000 0.054 0.000 1.278 83 A HN 0.201 nan 8.150 nan 0.000 0.410 84 I N 2.326 122.979 120.570 0.139 0.000 2.355 84 I HA 0.265 4.470 4.170 0.058 0.000 0.288 84 I C -0.524 175.658 176.117 0.109 0.000 0.999 84 I CA -0.725 60.661 61.300 0.144 0.000 1.163 84 I CB 1.669 39.738 38.000 0.115 0.000 1.316 84 I HN 0.540 nan 8.210 nan 0.000 0.454 85 N N 6.527 125.301 118.700 0.124 0.000 3.229 85 N HA 0.023 4.798 4.740 0.058 0.000 0.275 85 N C 0.726 176.294 175.510 0.097 0.000 1.225 85 N CA -0.106 52.992 53.050 0.079 0.000 1.119 85 N CB 0.436 38.954 38.487 0.051 0.000 1.392 85 N HN 0.653 nan 8.380 nan 0.000 0.520 86 D N 0.330 120.796 120.400 0.111 0.000 2.178 86 D HA -0.200 4.475 4.640 0.058 0.000 0.201 86 D C 0.662 177.003 176.300 0.068 0.000 0.980 86 D CA 1.115 55.199 54.000 0.140 0.000 0.842 86 D CB 0.257 41.128 40.800 0.117 0.000 0.948 86 D HN 0.412 nan 8.370 nan 0.000 0.472 87 E N 0.316 120.535 120.200 0.031 0.000 2.152 87 E HA -0.026 4.359 4.350 0.058 0.000 0.192 87 E C 2.029 178.616 176.600 -0.023 0.000 0.983 87 E CA 0.377 56.781 56.400 0.006 0.000 0.818 87 E CB 0.088 29.792 29.700 0.005 0.000 0.758 87 E HN 0.289 nan 8.360 nan 0.000 0.467 88 R N 0.470 120.949 120.500 -0.033 0.000 2.317 88 R HA 0.081 4.456 4.340 0.058 0.000 0.208 88 R C -0.080 176.125 176.300 -0.157 0.000 0.914 88 R CA 0.043 56.103 56.100 -0.066 0.000 1.060 88 R CB 0.270 30.546 30.300 -0.039 0.000 1.015 88 R HN 0.133 nan 8.270 nan 0.000 0.498 89 Q N 0.953 120.615 119.800 -0.230 0.000 2.452 89 Q HA -0.167 4.208 4.340 0.058 0.000 0.318 89 Q C -0.662 174.852 176.000 -0.809 0.000 1.386 89 Q CA 1.189 56.566 55.803 -0.710 0.000 0.872 89 Q CB -1.528 26.780 28.738 -0.716 0.000 1.151 89 Q HN 0.497 nan 8.270 nan 0.000 0.417 90 T N -3.572 110.835 114.554 -0.245 0.000 2.883 90 T HA 0.788 5.173 4.350 0.058 0.000 0.301 90 T C -0.183 174.671 174.700 0.256 0.000 1.158 90 T CA -0.322 61.793 62.100 0.026 0.000 1.007 90 T CB 2.524 71.406 68.868 0.022 0.000 1.186 90 T HN 0.475 nan 8.240 nan 0.000 0.499 91 V N -0.851 119.213 119.914 0.249 0.000 2.715 91 V HA 0.852 5.007 4.120 0.058 0.000 0.310 91 V C -0.177 175.893 176.094 -0.040 0.000 1.054 91 V CA -0.857 61.527 62.300 0.139 0.000 0.928 91 V CB 1.729 33.630 31.823 0.130 0.000 1.007 91 V HN 1.012 nan 8.190 nan 0.000 0.437 92 S N 2.328 117.974 115.700 -0.090 0.000 2.457 92 S HA 0.723 5.228 4.470 0.058 0.000 0.289 92 S C -0.321 174.053 174.600 -0.376 0.000 1.163 92 S CA -0.470 57.609 58.200 -0.202 0.000 1.078 92 S CB 1.280 64.415 63.200 -0.109 0.000 0.987 92 S HN 0.761 nan 8.310 nan 0.000 0.482 93 V N 4.368 123.881 119.914 -0.667 0.000 2.540 93 V HA 0.444 4.599 4.120 0.058 0.000 0.302 93 V C -0.595 175.097 176.094 -0.670 0.000 1.035 93 V CA -0.871 60.917 62.300 -0.853 0.000 0.873 93 V CB 1.581 32.495 31.823 -1.515 0.000 0.992 93 V HN 0.695 nan 8.190 nan 0.000 0.428 94 L N 4.685 125.660 121.223 -0.412 0.000 2.257 94 L HA 0.512 4.887 4.340 0.058 0.000 0.290 94 L C 0.201 176.902 176.870 -0.282 0.000 1.044 94 L CA 0.065 54.746 54.840 -0.265 0.000 0.810 94 L CB 1.020 42.972 42.059 -0.179 0.000 1.193 94 L HN 0.699 nan 8.230 nan 0.000 0.425 95 N N 4.432 122.985 118.700 -0.245 0.000 2.399 95 N HA 0.091 4.866 4.740 0.058 0.000 0.259 95 N C 0.738 176.110 175.510 -0.229 0.000 1.160 95 N CA 0.201 53.001 53.050 -0.417 0.000 0.946 95 N CB 0.574 38.963 38.487 -0.162 0.000 1.156 95 N HN 0.681 nan 8.380 nan 0.000 0.489 96 R N 2.651 123.032 120.500 -0.199 0.000 2.237 96 R HA -0.033 4.342 4.340 0.058 0.000 0.219 96 R C 1.299 177.514 176.300 -0.143 0.000 1.080 96 R CA 0.958 56.986 56.100 -0.120 0.000 0.995 96 R CB 0.319 30.588 30.300 -0.052 0.000 0.875 96 R HN 0.541 nan 8.270 nan 0.000 0.462 97 K N -0.296 120.017 120.400 -0.145 0.000 2.167 97 K HA -0.042 4.313 4.320 0.058 0.000 0.203 97 K C 1.889 178.438 176.600 -0.085 0.000 1.052 97 K CA 1.669 57.874 56.287 -0.137 0.000 0.956 97 K CB 0.232 32.676 32.500 -0.093 0.000 0.735 97 K HN 0.248 nan 8.250 nan 0.000 0.451 98 T N -2.802 111.714 114.554 -0.064 0.000 2.990 98 T HA 0.050 4.435 4.350 0.058 0.000 0.250 98 T C 0.632 175.310 174.700 -0.037 0.000 1.041 98 T CA 0.223 62.300 62.100 -0.037 0.000 1.010 98 T CB 0.015 68.876 68.868 -0.011 0.000 1.003 98 T HN 0.169 nan 8.240 nan 0.000 0.499 99 N N 1.089 119.757 118.700 -0.053 0.000 2.776 99 N HA -0.145 4.630 4.740 0.058 0.000 0.250 99 N C -1.122 174.370 175.510 -0.029 0.000 1.112 99 N CA 0.722 53.743 53.050 -0.048 0.000 0.733 99 N CB -1.060 37.402 38.487 -0.042 0.000 1.097 99 N HN 0.566 nan 8.380 nan 0.000 0.558 100 E N 0.580 120.773 120.200 -0.011 0.000 2.191 100 E HA 0.305 4.689 4.350 0.058 0.000 0.274 100 E C 0.203 176.832 176.600 0.047 0.000 0.948 100 E CA -0.478 55.937 56.400 0.026 0.000 0.802 100 E CB 1.373 31.105 29.700 0.053 0.000 1.137 100 E HN 0.584 nan 8.360 nan 0.000 0.397 101 Q N 1.615 121.438 119.800 0.039 0.000 2.297 101 Q HA 0.761 5.136 4.340 0.058 0.000 0.268 101 Q C -0.710 175.360 176.000 0.117 0.000 1.045 101 Q CA -0.904 54.890 55.803 -0.016 0.000 0.861 101 Q CB 1.607 30.287 28.738 -0.096 0.000 1.344 101 Q HN 0.410 nan 8.270 nan 0.000 0.452 102 F N -2.669 117.257 119.950 -0.040 0.000 2.713 102 F HA 0.580 5.142 4.527 0.058 0.000 0.311 102 F C -1.356 174.428 175.800 -0.027 0.000 1.141 102 F CA -1.180 56.811 58.000 -0.016 0.000 0.939 102 F CB 1.476 40.483 39.000 0.011 0.000 1.325 102 F HN 0.528 nan 8.300 nan 0.000 0.453 103 E N 0.592 120.909 120.200 0.196 0.000 2.204 103 E HA 0.420 4.805 4.350 0.058 0.000 0.276 103 E C -1.481 175.283 176.600 0.273 0.000 0.974 103 E CA -0.910 55.548 56.400 0.097 0.000 0.815 103 E CB 2.152 31.902 29.700 0.083 0.000 1.119 103 E HN 0.572 nan 8.360 nan 0.000 0.393 104 E N 1.500 121.823 120.200 0.206 0.000 2.191 104 E HA 0.172 4.557 4.350 0.058 0.000 0.263 104 E C -1.129 175.631 176.600 0.267 0.000 0.881 104 E CA -0.560 56.041 56.400 0.335 0.000 0.757 104 E CB 1.123 31.133 29.700 0.517 0.000 1.147 104 E HN 0.440 nan 8.360 nan 0.000 0.414 105 S N 3.181 118.999 115.700 0.197 0.000 2.617 105 S HA 0.631 5.136 4.470 0.058 0.000 0.269 105 S C -0.522 174.189 174.600 0.184 0.000 1.292 105 S CA -0.477 57.778 58.200 0.090 0.000 1.010 105 S CB 0.414 63.631 63.200 0.028 0.000 0.944 105 S HN 0.538 nan 8.310 nan 0.000 0.536 106 Y N -2.013 118.346 120.300 0.098 0.000 2.609 106 Y HA 0.607 5.193 4.550 0.059 0.000 0.336 106 Y C -0.411 175.534 175.900 0.075 0.000 1.129 106 Y CA -1.226 56.929 58.100 0.093 0.000 1.040 106 Y CB 0.582 39.108 38.460 0.109 0.000 1.310 106 Y HN 0.449 nan 8.280 nan 0.000 0.460 107 D N 0.515 121.085 120.400 0.283 0.000 2.324 107 D HA 0.107 4.782 4.640 0.058 0.000 0.212 107 D C -0.318 176.189 176.300 0.344 0.000 0.984 107 D CA 1.005 55.130 54.000 0.208 0.000 0.885 107 D CB 0.528 41.406 40.800 0.130 0.000 0.996 107 D HN 0.342 nan 8.370 nan 0.000 0.505 108 K N 0.766 121.392 120.400 0.377 0.000 2.468 108 K HA 0.411 4.766 4.320 0.058 0.000 0.252 108 K C -1.143 175.510 176.600 0.088 0.000 0.932 108 K CA -0.845 55.612 56.287 0.283 0.000 0.794 108 K CB 2.928 35.565 32.500 0.228 0.000 1.241 108 K HN -0.076 nan 8.250 nan 0.000 0.428 109 L N 3.442 124.583 121.223 -0.136 0.000 2.341 109 L HA 0.584 4.959 4.340 0.058 0.000 0.278 109 L C -1.177 175.664 176.870 -0.047 0.000 1.005 109 L CA -0.476 54.138 54.840 -0.376 0.000 0.818 109 L CB 1.154 42.649 42.059 -0.941 0.000 1.259 109 L HN 0.589 nan 8.230 nan 0.000 0.418 110 I N 6.261 126.817 120.570 -0.023 0.000 2.382 110 I HA 0.342 4.547 4.170 0.058 0.000 0.286 110 I C -0.858 175.275 176.117 0.026 0.000 1.002 110 I CA -0.474 60.847 61.300 0.034 0.000 1.135 110 I CB 1.492 39.471 38.000 -0.037 0.000 1.288 110 I HN 0.433 nan 8.210 nan 0.000 0.448 111 L N 5.546 126.805 121.223 0.061 0.000 2.255 111 L HA 0.378 4.753 4.340 0.058 0.000 0.289 111 L C 0.506 177.415 176.870 0.066 0.000 1.046 111 L CA -0.022 54.871 54.840 0.089 0.000 0.816 111 L CB 1.292 43.411 42.059 0.101 0.000 1.197 111 L HN 0.547 nan 8.230 nan 0.000 0.427 112 S N 3.903 119.634 115.700 0.051 0.000 2.327 112 S HA 0.313 4.818 4.470 0.058 0.000 0.203 112 S C -1.408 173.216 174.600 0.039 0.000 1.326 112 S CA -0.861 57.349 58.200 0.018 0.000 1.248 112 S CB 0.392 63.563 63.200 -0.049 0.000 1.199 112 S HN 0.476 nan 8.310 nan 0.000 0.422 113 P HA 0.208 nan 4.420 nan 0.000 0.241 113 P C 1.173 178.519 177.300 0.076 0.000 1.191 113 P CA 0.816 63.983 63.100 0.113 0.000 0.771 113 P CB -0.279 31.584 31.700 0.272 0.000 0.929 114 G N 0.796 109.634 108.800 0.063 0.000 2.564 114 G HA2 -0.039 3.956 3.960 0.058 0.000 0.273 114 G HA3 -0.039 3.956 3.960 0.058 0.000 0.273 114 G C -0.237 174.680 174.900 0.029 0.000 1.242 114 G CA -0.006 45.125 45.100 0.052 0.000 0.951 114 G HN 0.646 nan 8.290 nan 0.000 0.564 115 A N -1.449 121.375 122.820 0.008 0.000 2.469 115 A HA 0.889 5.244 4.320 0.058 0.000 0.299 115 A C -0.054 177.453 177.584 -0.127 0.000 1.098 115 A CA 0.766 52.760 52.037 -0.071 0.000 0.737 115 A CB 1.825 20.811 19.000 -0.024 0.000 1.312 115 A HN 1.713 nan 8.150 nan 0.000 0.414 116 S N -0.081 115.418 115.700 -0.335 0.000 2.578 116 S HA 0.703 5.208 4.470 0.058 0.000 0.301 116 S C 0.299 174.664 174.600 -0.392 0.000 1.091 116 S CA -0.046 57.944 58.200 -0.350 0.000 1.032 116 S CB 1.628 64.594 63.200 -0.390 0.000 1.064 116 S HN 1.449 nan 8.310 nan 0.000 0.508 117 A N 2.936 125.665 122.820 -0.151 0.000 2.477 117 A HA 0.350 4.705 4.320 0.058 0.000 0.246 117 A C 0.326 177.941 177.584 0.052 0.000 1.078 117 A CA -0.366 51.641 52.037 -0.051 0.000 0.770 117 A CB -0.138 18.857 19.000 -0.009 0.000 1.011 117 A HN 0.760 nan 8.150 nan 0.000 0.494 118 N N 0.505 119.278 118.700 0.122 0.000 2.467 118 N HA 0.394 5.169 4.740 0.058 0.000 0.262 118 N C -0.178 175.387 175.510 0.091 0.000 1.234 118 N CA 0.106 53.272 53.050 0.192 0.000 0.952 118 N CB 1.291 39.866 38.487 0.147 0.000 1.158 118 N HN 0.622 nan 8.380 nan 0.000 0.463 119 S N -0.025 115.708 115.700 0.056 0.000 2.548 119 S HA 0.416 4.921 4.470 0.058 0.000 0.286 119 S C 0.985 175.580 174.600 -0.009 0.000 1.098 119 S CA -0.724 57.489 58.200 0.021 0.000 0.930 119 S CB 0.664 63.865 63.200 0.002 0.000 1.070 119 S HN 0.450 nan 8.310 nan 0.000 0.480 120 L N 3.148 124.376 121.223 0.009 0.000 2.465 120 L HA 0.204 4.579 4.340 0.058 0.000 0.224 120 L C 1.929 178.654 176.870 -0.242 0.000 1.145 120 L CA 0.847 55.658 54.840 -0.048 0.000 0.834 120 L CB -0.724 41.415 42.059 0.134 0.000 0.944 120 L HN 1.103 nan 8.230 nan 0.000 0.451 121 G N -0.613 108.087 108.800 -0.167 0.000 2.157 121 G HA2 -0.290 3.705 3.960 0.058 0.000 0.248 121 G HA3 -0.290 3.705 3.960 0.058 0.000 0.248 121 G C 0.186 174.926 174.900 -0.267 0.000 0.979 121 G CA -0.413 44.551 45.100 -0.226 0.000 0.650 121 G HN 0.181 nan 8.290 nan 0.000 0.529 122 F N 0.822 120.732 119.950 -0.066 0.000 2.450 122 F HA 0.419 4.981 4.527 0.058 0.000 0.339 122 F C 1.234 176.990 175.800 -0.073 0.000 1.146 122 F CA 0.116 58.074 58.000 -0.070 0.000 1.267 122 F CB 0.686 39.639 39.000 -0.080 0.000 1.178 122 F HN 0.082 nan 8.300 nan 0.000 0.585 123 E N 1.737 122.024 120.200 0.145 0.000 1.861 123 E HA 0.201 4.586 4.350 0.058 0.000 0.263 123 E C -1.046 175.582 176.600 0.046 0.000 1.137 123 E CA -0.151 56.281 56.400 0.053 0.000 0.944 123 E CB 0.268 29.989 29.700 0.035 0.000 1.092 123 E HN 0.449 nan 8.360 nan 0.000 0.420 124 S N 3.244 118.950 115.700 0.009 0.000 2.619 124 S HA 0.172 4.677 4.470 0.058 0.000 0.280 124 S C -0.114 174.425 174.600 -0.102 0.000 1.150 124 S CA -0.819 57.362 58.200 -0.032 0.000 0.978 124 S CB 1.226 64.402 63.200 -0.040 0.000 1.041 124 S HN 0.427 nan 8.310 nan 0.000 0.485 125 D N 3.464 123.825 120.400 -0.066 0.000 2.349 125 D HA 0.093 4.768 4.640 0.058 0.000 0.224 125 D C 1.490 177.687 176.300 -0.173 0.000 1.029 125 D CA 0.598 54.540 54.000 -0.096 0.000 0.879 125 D CB 0.161 40.985 40.800 0.040 0.000 0.906 125 D HN 0.781 nan 8.370 nan 0.000 0.528 126 I N -2.495 117.987 120.570 -0.147 0.000 3.956 126 I HA 0.156 4.361 4.170 0.058 0.000 0.333 126 I C -0.048 175.908 176.117 -0.269 0.000 1.302 126 I CA -0.008 61.187 61.300 -0.175 0.000 1.122 126 I CB 0.430 38.508 38.000 0.130 0.000 1.013 126 I HN -0.366 nan 8.210 nan 0.000 0.405 127 T N 1.880 116.199 114.554 -0.393 0.000 2.829 127 T HA 0.588 4.973 4.350 0.058 0.000 0.282 127 T C -0.826 173.507 174.700 -0.612 0.000 0.990 127 T CA 0.121 62.045 62.100 -0.293 0.000 1.028 127 T CB 1.191 69.961 68.868 -0.164 0.000 0.951 127 T HN 0.057 nan 8.240 nan 0.000 0.460 128 F N 1.065 120.926 119.950 -0.149 0.000 2.599 128 F HA 0.607 5.168 4.527 0.058 0.000 0.311 128 F C 0.690 176.445 175.800 -0.074 0.000 1.076 128 F CA -0.973 56.955 58.000 -0.121 0.000 0.937 128 F CB 2.113 41.023 39.000 -0.149 0.000 1.282 128 F HN 0.552 nan 8.300 nan 0.000 0.460 129 T N -0.159 114.463 114.554 0.114 0.000 2.942 129 T HA 0.772 5.157 4.350 0.058 0.000 0.289 129 T C -1.531 173.202 174.700 0.054 0.000 1.044 129 T CA -0.804 61.331 62.100 0.059 0.000 1.023 129 T CB 1.987 70.870 68.868 0.026 0.000 1.123 129 T HN 0.539 nan 8.240 nan 0.000 0.512 130 L N 1.218 122.449 121.223 0.014 0.000 2.342 130 L HA 0.801 5.176 4.340 0.058 0.000 0.276 130 L C 0.378 177.237 176.870 -0.018 0.000 0.997 130 L CA -0.383 54.451 54.840 -0.010 0.000 0.838 130 L CB 1.645 43.688 42.059 -0.027 0.000 1.224 130 L HN 0.816 nan 8.230 nan 0.000 0.416 131 R N 2.267 122.750 120.500 -0.028 0.000 2.725 131 R HA 0.351 4.726 4.340 0.058 0.000 0.207 131 R C -0.469 175.811 176.300 -0.034 0.000 0.924 131 R CA 0.612 56.712 56.100 -0.000 0.000 1.098 131 R CB 0.343 30.644 30.300 0.002 0.000 1.602 131 R HN 0.808 nan 8.270 nan 0.000 0.615 132 N N -1.601 116.953 118.700 -0.244 0.000 3.278 132 N HA 0.087 4.862 4.740 0.058 0.000 0.307 132 N C 0.087 175.207 175.510 -0.650 0.000 1.551 132 N CA -0.693 51.871 53.050 -0.809 0.000 0.794 132 N CB -0.072 37.854 38.487 -0.935 0.000 1.770 132 N HN -0.085 nan 8.380 nan 0.000 0.612 133 L N 0.261 120.954 121.223 -0.884 0.000 2.156 133 L HA 0.164 4.539 4.340 0.058 0.000 0.208 133 L C 1.782 178.519 176.870 -0.222 0.000 1.095 133 L CA 1.718 56.328 54.840 -0.383 0.000 0.770 133 L CB -0.792 41.111 42.059 -0.259 0.000 0.914 133 L HN 0.661 nan 8.230 nan 0.000 0.439 134 E N -0.462 119.600 120.200 -0.230 0.000 2.085 134 E HA -0.233 4.152 4.350 0.058 0.000 0.194 134 E C 1.644 178.209 176.600 -0.058 0.000 0.994 134 E CA 1.415 57.756 56.400 -0.098 0.000 0.801 134 E CB -0.156 29.505 29.700 -0.064 0.000 0.743 134 E HN 0.572 nan 8.360 nan 0.000 0.453 135 D N 0.111 120.460 120.400 -0.085 0.000 2.117 135 D HA -0.107 4.568 4.640 0.058 0.000 0.197 135 D C 1.991 178.270 176.300 -0.035 0.000 0.987 135 D CA 1.277 55.265 54.000 -0.021 0.000 0.829 135 D CB -0.467 40.314 40.800 -0.031 0.000 0.961 135 D HN 0.109 nan 8.370 nan 0.000 0.460 136 T N 1.302 115.811 114.554 -0.074 0.000 2.708 136 T HA -0.128 4.257 4.350 0.058 0.000 0.266 136 T C 1.349 176.017 174.700 -0.054 0.000 1.037 136 T CA 1.228 63.288 62.100 -0.066 0.000 1.146 136 T CB -0.248 68.584 68.868 -0.060 0.000 0.865 136 T HN 0.067 nan 8.240 nan 0.000 0.435 137 D N 1.358 121.734 120.400 -0.039 0.000 2.117 137 D HA -0.028 4.647 4.640 0.058 0.000 0.197 137 D C 2.368 178.663 176.300 -0.009 0.000 0.987 137 D CA 1.266 55.257 54.000 -0.016 0.000 0.829 137 D CB -0.462 40.337 40.800 -0.002 0.000 0.961 137 D HN 0.408 nan 8.370 nan 0.000 0.460 138 A N 0.639 123.462 122.820 0.006 0.000 1.902 138 A HA -0.131 4.224 4.320 0.058 0.000 0.217 138 A C 2.396 179.898 177.584 -0.137 0.000 1.181 138 A CA 0.870 52.934 52.037 0.046 0.000 0.623 138 A CB -0.683 18.425 19.000 0.181 0.000 0.818 138 A HN 0.179 nan 8.150 nan 0.000 0.443 139 I N -0.363 120.039 120.570 -0.279 0.000 2.179 139 I HA -0.254 3.951 4.170 0.058 0.000 0.242 139 I C 2.336 178.320 176.117 -0.223 0.000 1.088 139 I CA 1.914 62.916 61.300 -0.498 0.000 1.357 139 I CB -0.369 37.430 38.000 -0.336 0.000 1.051 139 I HN 0.394 nan 8.210 nan 0.000 0.409 140 D N 0.307 120.641 120.400 -0.110 0.000 2.104 140 D HA -0.283 4.392 4.640 0.058 0.000 0.194 140 D C 2.118 178.405 176.300 -0.021 0.000 0.994 140 D CA 1.461 55.432 54.000 -0.047 0.000 0.830 140 D CB -0.010 40.775 40.800 -0.026 0.000 0.959 140 D HN 0.153 nan 8.370 nan 0.000 0.452 141 Q N -0.814 118.983 119.800 -0.006 0.000 2.096 141 Q HA -0.134 4.241 4.340 0.058 0.000 0.204 141 Q C 1.934 177.957 176.000 0.038 0.000 0.982 141 Q CA 1.452 57.269 55.803 0.023 0.000 0.850 141 Q CB -0.735 28.034 28.738 0.052 0.000 0.901 141 Q HN 0.478 nan 8.270 nan 0.000 0.422 142 F N -0.323 119.558 119.950 -0.114 0.000 2.186 142 F HA -0.075 4.488 4.527 0.059 0.000 0.299 142 F C 1.674 177.434 175.800 -0.068 0.000 1.090 142 F CA 1.133 59.082 58.000 -0.085 0.000 1.307 142 F CB -0.033 38.834 39.000 -0.221 0.000 1.019 142 F HN 0.100 nan 8.300 nan 0.000 0.489 143 I N 0.285 120.900 120.570 0.076 0.000 2.179 143 I HA -0.326 3.879 4.170 0.058 0.000 0.242 143 I C 2.269 178.358 176.117 -0.047 0.000 1.088 143 I CA 1.549 62.869 61.300 0.033 0.000 1.357 143 I CB -0.448 37.569 38.000 0.029 0.000 1.051 143 I HN 0.094 nan 8.210 nan 0.000 0.409 144 K N 0.796 121.169 120.400 -0.045 0.000 2.025 144 K HA -0.078 4.277 4.320 0.058 0.000 0.207 144 K C 2.253 178.803 176.600 -0.084 0.000 1.049 144 K CA 1.418 57.676 56.287 -0.048 0.000 0.933 144 K CB -0.279 32.204 32.500 -0.027 0.000 0.714 144 K HN 0.270 nan 8.250 nan 0.000 0.438 145 A N 1.605 124.352 122.820 -0.120 0.000 2.019 145 A HA -0.157 4.198 4.320 0.058 0.000 0.219 145 A C 1.232 178.692 177.584 -0.206 0.000 1.164 145 A CA 1.702 53.652 52.037 -0.146 0.000 0.644 145 A CB -0.367 18.545 19.000 -0.146 0.000 0.805 145 A HN 0.351 nan 8.150 nan 0.000 0.449 146 N N -0.812 117.703 118.700 -0.308 0.000 2.187 146 N HA 0.155 4.930 4.740 0.058 0.000 0.212 146 N C -0.526 174.898 175.510 -0.143 0.000 1.152 146 N CA -0.067 52.809 53.050 -0.291 0.000 0.872 146 N CB 0.384 38.531 38.487 -0.566 0.000 1.025 146 N HN 0.349 nan 8.380 nan 0.000 0.514 147 Q N 0.143 119.885 119.800 -0.097 0.000 2.435 147 Q HA -0.165 4.210 4.340 0.058 0.000 0.312 147 Q C -0.740 175.260 176.000 0.000 0.000 1.333 147 Q CA 0.234 56.015 55.803 -0.036 0.000 0.883 147 Q CB -1.597 27.125 28.738 -0.026 0.000 1.170 147 Q HN 0.205 nan 8.270 nan 0.000 0.443 148 V N 0.745 120.667 119.914 0.013 0.000 2.617 148 V HA -0.114 4.041 4.120 0.058 0.000 0.304 148 V C 1.146 177.304 176.094 0.107 0.000 1.040 148 V CA 1.678 64.032 62.300 0.090 0.000 1.149 148 V CB 1.097 33.014 31.823 0.157 0.000 0.914 148 V HN 0.468 nan 8.190 nan 0.000 0.487 149 D N 3.336 123.820 120.400 0.140 0.000 3.239 149 D HA 0.123 4.798 4.640 0.058 0.000 0.265 149 D C 0.649 177.091 176.300 0.237 0.000 1.442 149 D CA 0.165 54.272 54.000 0.178 0.000 1.178 149 D CB 0.412 41.309 40.800 0.162 0.000 1.198 149 D HN 0.470 nan 8.370 nan 0.000 0.366 150 K N 0.802 121.337 120.400 0.226 0.000 2.349 150 K HA 0.435 4.790 4.320 0.058 0.000 0.288 150 K C -1.012 175.834 176.600 0.410 0.000 1.058 150 K CA -0.272 56.188 56.287 0.288 0.000 0.953 150 K CB 1.964 34.548 32.500 0.140 0.000 0.997 150 K HN -0.004 nan 8.250 nan 0.000 0.477 151 V N 4.456 124.623 119.914 0.422 0.000 2.656 151 V HA 0.272 4.426 4.120 0.058 0.000 0.307 151 V C -0.837 175.363 176.094 0.177 0.000 1.051 151 V CA -1.106 61.382 62.300 0.313 0.000 0.893 151 V CB 1.772 33.711 31.823 0.194 0.000 0.999 151 V HN 0.547 nan 8.190 nan 0.000 0.426 152 L N 5.718 126.858 121.223 -0.139 0.000 2.264 152 L HA 0.637 5.012 4.340 0.058 0.000 0.289 152 L C -0.453 176.344 176.870 -0.121 0.000 1.044 152 L CA 0.192 54.784 54.840 -0.414 0.000 0.807 152 L CB 1.470 43.017 42.059 -0.853 0.000 1.192 152 L HN 0.466 nan 8.230 nan 0.000 0.425 153 V N 6.433 126.323 119.914 -0.040 0.000 2.347 153 V HA 0.380 4.535 4.120 0.058 0.000 0.280 153 V C -0.216 175.885 176.094 0.012 0.000 1.021 153 V CA -0.626 61.676 62.300 0.004 0.000 0.847 153 V CB 1.530 33.374 31.823 0.035 0.000 0.990 153 V HN 0.529 nan 8.190 nan 0.000 0.444 154 V N 4.515 124.440 119.914 0.018 0.000 2.383 154 V HA 0.913 5.068 4.120 0.058 0.000 0.275 154 V C 0.605 176.740 176.094 0.070 0.000 1.036 154 V CA 0.314 62.647 62.300 0.055 0.000 0.889 154 V CB 0.787 32.643 31.823 0.055 0.000 0.985 154 V HN 1.236 nan 8.190 nan 0.000 0.459 155 G N 3.921 112.798 108.800 0.129 0.000 2.885 155 G HA2 0.364 4.359 3.960 0.058 0.000 0.685 155 G HA3 0.364 4.359 3.960 0.058 0.000 0.685 155 G C -0.230 174.630 174.900 -0.067 0.000 1.216 155 G CA -0.174 45.015 45.100 0.148 0.000 0.790 155 G HN 1.472 nan 8.290 nan 0.000 0.631 156 A N 1.012 123.609 122.820 -0.372 0.000 2.606 156 A HA 0.780 5.135 4.320 0.058 0.000 0.290 156 A C 1.318 178.642 177.584 -0.434 0.000 1.174 156 A CA 1.170 52.924 52.037 -0.472 0.000 0.958 156 A CB -0.062 18.583 19.000 -0.591 0.000 1.194 156 A HN 2.239 nan 8.150 nan 0.000 0.526 157 G N -1.210 107.406 108.800 -0.308 0.000 2.634 157 G HA2 0.280 4.275 3.960 0.058 0.000 0.255 157 G HA3 0.280 4.275 3.960 0.058 0.000 0.255 157 G C 0.688 175.467 174.900 -0.202 0.000 1.205 157 G CA 0.168 45.145 45.100 -0.205 0.000 0.884 157 G HN 0.703 nan 8.290 nan 0.000 0.549 158 Y N -0.590 119.618 120.300 -0.153 0.000 2.207 158 Y HA -0.123 4.463 4.550 0.060 0.000 0.287 158 Y C 2.228 178.076 175.900 -0.086 0.000 1.156 158 Y CA 1.625 59.647 58.100 -0.132 0.000 1.182 158 Y CB -0.754 37.658 38.460 -0.080 0.000 0.979 158 Y HN 0.071 nan 8.280 nan 0.000 0.521 159 V N -0.080 119.318 119.914 -0.861 0.000 2.358 159 V HA -0.250 3.905 4.120 0.058 0.000 0.246 159 V C 2.620 178.554 176.094 -0.266 0.000 1.047 159 V CA 2.018 63.995 62.300 -0.538 0.000 1.035 159 V CB -0.974 30.524 31.823 -0.542 0.000 0.658 159 V HN 0.517 nan 8.190 nan 0.000 0.452 160 S N -0.233 115.327 115.700 -0.234 0.000 2.382 160 S HA -0.096 4.409 4.470 0.058 0.000 0.228 160 S C 1.880 176.412 174.600 -0.114 0.000 1.027 160 S CA 1.419 59.532 58.200 -0.144 0.000 0.991 160 S CB -0.316 62.806 63.200 -0.131 0.000 0.823 160 S HN 0.473 nan 8.310 nan 0.000 0.469 161 L N 0.917 122.049 121.223 -0.152 0.000 2.093 161 L HA -0.103 4.272 4.340 0.058 0.000 0.208 161 L C 2.484 179.398 176.870 0.073 0.000 1.085 161 L CA 1.232 56.003 54.840 -0.115 0.000 0.755 161 L CB -0.510 41.341 42.059 -0.347 0.000 0.904 161 L HN 0.332 nan 8.230 nan 0.000 0.435 162 E N -0.386 119.808 120.200 -0.010 0.000 2.110 162 E HA -0.184 4.201 4.350 0.058 0.000 0.193 162 E C 2.295 178.804 176.600 -0.152 0.000 0.988 162 E CA 1.172 57.526 56.400 -0.077 0.000 0.804 162 E CB -0.042 29.567 29.700 -0.151 0.000 0.745 162 E HN 0.251 nan 8.360 nan 0.000 0.458 163 V N 1.685 121.524 119.914 -0.124 0.000 2.343 163 V HA -0.253 3.902 4.120 0.058 0.000 0.247 163 V C 2.350 178.428 176.094 -0.026 0.000 1.051 163 V CA 1.500 63.740 62.300 -0.099 0.000 1.036 163 V CB -0.386 31.389 31.823 -0.078 0.000 0.654 163 V HN 0.283 nan 8.190 nan 0.000 0.451 164 L N 0.102 121.345 121.223 0.033 0.000 2.012 164 L HA -0.244 4.131 4.340 0.058 0.000 0.210 164 L C 2.612 179.563 176.870 0.134 0.000 1.073 164 L CA 2.463 57.377 54.840 0.122 0.000 0.748 164 L CB -0.354 41.821 42.059 0.193 0.000 0.891 164 L HN 0.474 nan 8.230 nan 0.000 0.431 165 E N -0.327 119.885 120.200 0.020 0.000 2.058 165 E HA -0.270 4.115 4.350 0.058 0.000 0.194 165 E C 1.890 178.455 176.600 -0.057 0.000 0.997 165 E CA 1.629 57.866 56.400 -0.272 0.000 0.801 165 E CB -0.111 29.133 29.700 -0.760 0.000 0.746 165 E HN 0.569 nan 8.360 nan 0.000 0.450 166 N N 0.350 119.007 118.700 -0.072 0.000 2.166 166 N HA -0.138 4.637 4.740 0.058 0.000 0.186 166 N C 2.081 177.608 175.510 0.029 0.000 1.019 166 N CA 1.020 54.051 53.050 -0.033 0.000 0.856 166 N CB -0.123 38.294 38.487 -0.117 0.000 0.993 166 N HN 0.260 nan 8.380 nan 0.000 0.426 167 L N -0.154 121.099 121.223 0.050 0.000 2.046 167 L HA -0.201 4.174 4.340 0.058 0.000 0.208 167 L C 2.438 179.364 176.870 0.093 0.000 1.077 167 L CA 1.160 56.040 54.840 0.066 0.000 0.747 167 L CB -0.585 41.525 42.059 0.085 0.000 0.896 167 L HN 0.169 nan 8.230 nan 0.000 0.432 168 Y N 1.019 121.346 120.300 0.046 0.000 2.145 168 Y HA -0.243 4.342 4.550 0.058 0.000 0.286 168 Y C 2.593 178.518 175.900 0.042 0.000 1.145 168 Y CA 1.602 59.737 58.100 0.059 0.000 1.148 168 Y CB 0.008 38.595 38.460 0.212 0.000 0.981 168 Y HN 0.114 nan 8.280 nan 0.000 0.507 169 E N 0.362 120.642 120.200 0.133 0.000 2.204 169 E HA -0.202 4.183 4.350 0.058 0.000 0.194 169 E C 2.149 178.713 176.600 -0.059 0.000 0.989 169 E CA 0.985 57.398 56.400 0.022 0.000 0.824 169 E CB -0.374 29.399 29.700 0.122 0.000 0.756 169 E HN 0.518 nan 8.360 nan 0.000 0.477 170 R N -0.112 120.364 120.500 -0.040 0.000 2.280 170 R HA -0.074 4.301 4.340 0.058 0.000 0.207 170 R C 0.999 177.249 176.300 -0.083 0.000 1.043 170 R CA 1.089 57.166 56.100 -0.039 0.000 1.006 170 R CB 0.101 30.393 30.300 -0.013 0.000 0.885 170 R HN 0.253 nan 8.270 nan 0.000 0.467 171 G N -0.355 108.344 108.800 -0.168 0.000 2.184 171 G HA2 -0.175 3.820 3.960 0.058 0.000 0.206 171 G HA3 -0.175 3.820 3.960 0.058 0.000 0.206 171 G C -0.026 174.727 174.900 -0.244 0.000 0.995 171 G CA -0.027 44.943 45.100 -0.217 0.000 0.651 171 G HN 0.146 nan 8.290 nan 0.000 0.511 172 L N -0.383 120.732 121.223 -0.181 0.000 2.488 172 L HA 0.663 5.038 4.340 0.058 0.000 0.249 172 L C 0.452 177.161 176.870 -0.269 0.000 1.151 172 L CA -1.005 53.771 54.840 -0.106 0.000 0.806 172 L CB 0.582 42.662 42.059 0.034 0.000 1.261 172 L HN 0.126 nan 8.230 nan 0.000 0.484 173 H N 0.518 119.668 119.070 0.134 0.000 2.632 173 H HA 0.279 4.870 4.556 0.058 0.000 0.258 173 H C -2.357 173.107 175.328 0.226 0.000 1.278 173 H CA -1.456 54.701 56.048 0.182 0.000 1.352 173 H CB 0.433 30.278 29.762 0.138 0.000 1.418 173 H HN 0.283 nan 8.280 nan 0.000 0.513 174 P HA 0.194 nan 4.420 nan 0.000 0.279 174 P C -0.400 177.068 177.300 0.279 0.000 1.252 174 P CA -0.531 62.732 63.100 0.272 0.000 0.811 174 P CB 1.924 33.761 31.700 0.229 0.000 1.035 175 T N 2.005 116.710 114.554 0.251 0.000 2.848 175 T HA 0.415 4.800 4.350 0.058 0.000 0.285 175 T C -0.611 174.168 174.700 0.132 0.000 0.995 175 T CA -0.347 61.882 62.100 0.215 0.000 0.970 175 T CB 0.824 69.858 68.868 0.277 0.000 0.976 175 T HN 0.251 nan 8.240 nan 0.000 0.441 176 L N 5.915 127.227 121.223 0.148 0.000 2.295 176 L HA 0.806 5.180 4.340 0.058 0.000 0.285 176 L C -0.758 176.182 176.870 0.117 0.000 1.035 176 L CA -0.495 54.414 54.840 0.115 0.000 0.806 176 L CB 0.487 42.615 42.059 0.114 0.000 1.214 176 L HN 0.706 nan 8.230 nan 0.000 0.426 177 I N 1.135 121.761 120.570 0.092 0.000 2.785 177 I HA 0.601 4.806 4.170 0.058 0.000 0.302 177 I C -1.304 174.916 176.117 0.173 0.000 1.069 177 I CA -0.635 60.733 61.300 0.112 0.000 1.045 177 I CB 2.178 40.229 38.000 0.086 0.000 1.236 177 I HN 0.717 nan 8.210 nan 0.000 0.429 178 H N 4.136 123.232 119.070 0.043 0.000 2.974 178 H HA 0.361 4.952 4.556 0.058 0.000 0.366 178 H C -0.058 175.293 175.328 0.039 0.000 1.155 178 H CA -0.789 55.274 56.048 0.026 0.000 1.186 178 H CB 2.551 32.310 29.762 -0.005 0.000 1.799 178 H HN 0.909 nan 8.280 nan 0.000 0.541 179 R N 1.928 122.128 120.500 -0.499 0.000 2.285 179 R HA -0.006 4.369 4.340 0.058 0.000 0.213 179 R C 0.102 176.238 176.300 -0.274 0.000 1.068 179 R CA 1.075 56.989 56.100 -0.310 0.000 1.004 179 R CB 0.092 30.242 30.300 -0.250 0.000 0.873 179 R HN 0.342 nan 8.270 nan 0.000 0.467 180 S N 0.002 115.474 115.700 -0.380 0.000 2.840 180 S HA 0.211 4.716 4.470 0.058 0.000 0.307 180 S C -0.679 173.973 174.600 0.088 0.000 1.180 180 S CA -0.468 57.676 58.200 -0.093 0.000 0.846 180 S CB 1.693 64.856 63.200 -0.061 0.000 1.233 180 S HN 0.203 nan 8.310 nan 0.000 0.548 181 D N -0.572 119.886 120.400 0.096 0.000 2.349 181 D HA 0.178 4.853 4.640 0.058 0.000 0.214 181 D C -0.085 176.273 176.300 0.098 0.000 1.063 181 D CA -0.238 53.827 54.000 0.108 0.000 0.847 181 D CB 0.022 40.863 40.800 0.068 0.000 0.933 181 D HN 0.196 nan 8.370 nan 0.000 0.513 182 K N 1.983 122.466 120.400 0.139 0.000 2.278 182 K HA 0.208 4.562 4.320 0.058 0.000 0.237 182 K C 0.565 177.163 176.600 -0.004 0.000 1.229 182 K CA -0.270 56.064 56.287 0.077 0.000 1.155 182 K CB -0.314 32.238 32.500 0.088 0.000 1.590 182 K HN 0.514 nan 8.250 nan 0.000 0.290 183 I N -1.985 118.516 120.570 -0.116 0.000 2.823 183 I HA 0.122 4.327 4.170 0.058 0.000 0.290 183 I C 0.516 176.481 176.117 -0.253 0.000 1.091 183 I CA -0.594 60.526 61.300 -0.299 0.000 1.365 183 I CB 0.264 38.067 38.000 -0.328 0.000 1.427 183 I HN 0.344 nan 8.210 nan 0.000 0.583 184 N N 2.415 120.940 118.700 -0.292 0.000 2.678 184 N HA -0.247 4.528 4.740 0.058 0.000 0.268 184 N C 0.903 176.340 175.510 -0.122 0.000 1.010 184 N CA 1.276 54.199 53.050 -0.212 0.000 0.784 184 N CB -0.345 37.940 38.487 -0.336 0.000 0.905 184 N HN 0.878 nan 8.380 nan 0.000 0.552 185 K N -0.618 119.735 120.400 -0.078 0.000 2.360 185 K HA -0.138 4.217 4.320 0.058 0.000 0.201 185 K C 1.409 177.996 176.600 -0.022 0.000 1.046 185 K CA 1.163 57.429 56.287 -0.036 0.000 0.940 185 K CB -0.075 32.422 32.500 -0.005 0.000 0.748 185 K HN 0.514 nan 8.250 nan 0.000 0.465 186 L N 0.224 121.434 121.223 -0.022 0.000 2.478 186 L HA 0.110 4.484 4.340 0.058 0.000 0.223 186 L C 1.049 177.904 176.870 -0.025 0.000 1.140 186 L CA -0.179 54.645 54.840 -0.025 0.000 0.842 186 L CB -0.130 41.904 42.059 -0.042 0.000 0.953 186 L HN 0.332 nan 8.230 nan 0.000 0.452 187 M N -0.244 119.344 119.600 -0.020 0.000 2.423 187 M HA 0.301 4.816 4.480 0.058 0.000 0.335 187 M C -0.645 175.660 176.300 0.008 0.000 1.177 187 M CA -0.612 54.693 55.300 0.009 0.000 1.038 187 M CB 0.851 33.479 32.600 0.046 0.000 1.641 187 M HN -0.197 nan 8.290 nan 0.000 0.455 188 D N 3.038 123.455 120.400 0.028 0.000 2.533 188 D HA 0.174 4.849 4.640 0.058 0.000 0.236 188 D C 0.825 177.149 176.300 0.040 0.000 1.137 188 D CA 0.817 54.842 54.000 0.042 0.000 0.867 188 D CB 0.839 41.688 40.800 0.081 0.000 1.170 188 D HN 0.768 nan 8.370 nan 0.000 0.474 189 A N 3.752 126.591 122.820 0.032 0.000 1.917 189 A HA -0.245 4.110 4.320 0.058 0.000 0.219 189 A C 1.704 179.310 177.584 0.037 0.000 1.182 189 A CA 1.924 53.974 52.037 0.023 0.000 0.633 189 A CB -0.361 18.654 19.000 0.024 0.000 0.819 189 A HN 0.717 nan 8.150 nan 0.000 0.448 190 D N -0.518 119.920 120.400 0.063 0.000 2.269 190 D HA -0.121 4.554 4.640 0.058 0.000 0.208 190 D C 1.613 177.971 176.300 0.097 0.000 0.963 190 D CA 1.083 55.128 54.000 0.076 0.000 0.864 190 D CB -0.555 40.300 40.800 0.091 0.000 0.936 190 D HN 0.524 nan 8.370 nan 0.000 0.505 191 M N -0.175 119.488 119.600 0.105 0.000 2.618 191 M HA 0.083 4.598 4.480 0.058 0.000 0.240 191 M C 0.886 177.297 176.300 0.186 0.000 1.123 191 M CA 0.099 55.482 55.300 0.139 0.000 1.060 191 M CB 0.055 32.704 32.600 0.081 0.000 1.535 191 M HN -0.122 nan 8.290 nan 0.000 0.507 192 N N 0.203 118.967 118.700 0.106 0.000 2.336 192 N HA -0.059 4.715 4.740 0.058 0.000 0.189 192 N C 1.500 177.013 175.510 0.005 0.000 1.113 192 N CA 0.447 53.521 53.050 0.040 0.000 0.858 192 N CB 0.126 38.543 38.487 -0.117 0.000 0.970 192 N HN 0.303 nan 8.380 nan 0.000 0.471 193 Q N 1.710 121.529 119.800 0.032 0.000 2.152 193 Q HA -0.063 4.312 4.340 0.058 0.000 0.206 193 Q C -1.100 174.883 176.000 -0.028 0.000 0.985 193 Q CA 1.806 57.605 55.803 -0.006 0.000 0.863 193 Q CB -1.019 27.729 28.738 0.015 0.000 0.904 193 Q HN 0.220 nan 8.270 nan 0.000 0.422 194 P HA -0.106 nan 4.420 nan 0.000 0.221 194 P C 0.728 178.029 177.300 0.003 0.000 1.145 194 P CA 1.081 64.058 63.100 -0.205 0.000 0.795 194 P CB -0.064 31.210 31.700 -0.709 0.000 0.775 195 I N -1.297 119.302 120.570 0.049 0.000 2.179 195 I HA -0.233 3.972 4.170 0.058 0.000 0.242 195 I C 2.177 178.280 176.117 -0.024 0.000 1.088 195 I CA 1.423 62.705 61.300 -0.029 0.000 1.357 195 I CB -0.602 37.078 38.000 -0.533 0.000 1.051 195 I HN -0.092 nan 8.210 nan 0.000 0.409 196 L N 0.002 121.126 121.223 -0.165 0.000 2.093 196 L HA -0.200 4.174 4.340 0.058 0.000 0.208 196 L C 2.123 178.992 176.870 -0.002 0.000 1.085 196 L CA 1.060 55.773 54.840 -0.211 0.000 0.755 196 L CB -0.816 41.099 42.059 -0.239 0.000 0.904 196 L HN 0.259 nan 8.230 nan 0.000 0.435 197 D N 0.060 120.464 120.400 0.007 0.000 2.117 197 D HA -0.168 4.506 4.640 0.058 0.000 0.197 197 D C 2.199 178.522 176.300 0.038 0.000 0.987 197 D CA 1.039 55.054 54.000 0.026 0.000 0.829 197 D CB -0.056 40.737 40.800 -0.012 0.000 0.961 197 D HN 0.278 nan 8.370 nan 0.000 0.460 198 E N 0.410 120.654 120.200 0.074 0.000 2.106 198 E HA -0.078 4.307 4.350 0.058 0.000 0.192 198 E C 2.534 179.067 176.600 -0.111 0.000 0.984 198 E CA 0.200 56.610 56.400 0.016 0.000 0.806 198 E CB -0.223 29.592 29.700 0.191 0.000 0.750 198 E HN 0.359 nan 8.360 nan 0.000 0.458 199 L N 1.167 122.436 121.223 0.076 0.000 2.017 199 L HA -0.211 4.164 4.340 0.058 0.000 0.208 199 L C 2.122 179.014 176.870 0.036 0.000 1.073 199 L CA 1.238 56.119 54.840 0.068 0.000 0.745 199 L CB -0.408 41.763 42.059 0.186 0.000 0.894 199 L HN -0.005 nan 8.230 nan 0.000 0.432 200 D N 0.073 120.530 120.400 0.095 0.000 2.123 200 D HA -0.225 4.450 4.640 0.058 0.000 0.196 200 D C 2.074 178.379 176.300 0.008 0.000 0.992 200 D CA 1.212 55.260 54.000 0.080 0.000 0.833 200 D CB -0.116 40.744 40.800 0.100 0.000 0.954 200 D HN 0.228 nan 8.370 nan 0.000 0.455 201 K N 0.615 120.996 120.400 -0.031 0.000 2.152 201 K HA -0.090 4.265 4.320 0.058 0.000 0.206 201 K C 1.418 177.965 176.600 -0.089 0.000 1.048 201 K CA 0.997 57.251 56.287 -0.054 0.000 0.933 201 K CB 0.161 32.622 32.500 -0.066 0.000 0.721 201 K HN -0.002 nan 8.250 nan 0.000 0.447 202 R N 0.434 120.830 120.500 -0.173 0.000 2.427 202 R HA 0.116 4.491 4.340 0.058 0.000 0.262 202 R C -0.570 175.705 176.300 -0.042 0.000 0.943 202 R CA 0.103 56.095 56.100 -0.180 0.000 1.081 202 R CB 0.417 30.380 30.300 -0.563 0.000 1.166 202 R HN 0.247 nan 8.270 nan 0.000 0.534 203 E N 0.838 121.034 120.200 -0.007 0.000 2.360 203 E HA -0.228 4.157 4.350 0.058 0.000 0.238 203 E C -0.730 175.922 176.600 0.087 0.000 1.186 203 E CA 0.492 56.922 56.400 0.049 0.000 0.719 203 E CB -1.258 28.482 29.700 0.067 0.000 1.236 203 E HN 0.446 nan 8.360 nan 0.000 0.386 204 I N 1.192 121.801 120.570 0.066 0.000 2.304 204 I HA 0.219 4.424 4.170 0.058 0.000 0.291 204 I C -1.973 174.244 176.117 0.166 0.000 1.018 204 I CA -2.146 59.229 61.300 0.125 0.000 1.260 204 I CB 0.678 38.721 38.000 0.073 0.000 1.390 204 I HN -0.178 nan 8.210 nan 0.000 0.475 205 P HA 0.113 nan 4.420 nan 0.000 0.271 205 P C -1.431 175.971 177.300 0.170 0.000 1.216 205 P CA 0.195 63.354 63.100 0.098 0.000 0.776 205 P CB 0.317 32.059 31.700 0.070 0.000 0.881 206 Y N -0.645 119.670 120.300 0.024 0.000 2.544 206 Y HA 0.702 5.288 4.550 0.059 0.000 0.342 206 Y C -1.068 174.824 175.900 -0.013 0.000 1.062 206 Y CA -1.328 56.779 58.100 0.011 0.000 1.023 206 Y CB 1.732 40.202 38.460 0.016 0.000 1.308 206 Y HN 0.178 nan 8.280 nan 0.000 0.457 207 R N 4.155 124.714 120.500 0.098 0.000 2.502 207 R HA 0.560 4.935 4.340 0.058 0.000 0.298 207 R C -1.525 174.858 176.300 0.139 0.000 1.018 207 R CA -0.758 55.349 56.100 0.010 0.000 0.899 207 R CB 2.151 32.393 30.300 -0.098 0.000 1.181 207 R HN 0.741 nan 8.270 nan 0.000 0.444 208 L N 2.149 123.480 121.223 0.179 0.000 2.375 208 L HA 0.351 4.726 4.340 0.058 0.000 0.268 208 L C 0.632 177.550 176.870 0.080 0.000 1.058 208 L CA -0.859 54.077 54.840 0.160 0.000 0.803 208 L CB 0.684 42.855 42.059 0.186 0.000 1.212 208 L HN 0.695 nan 8.230 nan 0.000 0.451 209 N N 1.157 119.885 118.700 0.048 0.000 2.740 209 N HA -0.191 4.584 4.740 0.058 0.000 0.248 209 N C -0.565 174.958 175.510 0.022 0.000 1.062 209 N CA 0.877 53.935 53.050 0.014 0.000 0.704 209 N CB -0.741 37.759 38.487 0.022 0.000 0.968 209 N HN 0.675 nan 8.380 nan 0.000 0.547 210 E N 0.592 120.811 120.200 0.032 0.000 2.266 210 E HA 0.595 4.980 4.350 0.058 0.000 0.268 210 E C -1.015 175.645 176.600 0.100 0.000 0.879 210 E CA -0.384 56.054 56.400 0.064 0.000 0.762 210 E CB 1.550 31.270 29.700 0.033 0.000 1.199 210 E HN 0.197 nan 8.360 nan 0.000 0.422 211 E N 2.312 122.612 120.200 0.168 0.000 2.433 211 E HA 0.421 4.806 4.350 0.058 0.000 0.278 211 E C -0.600 176.126 176.600 0.210 0.000 0.976 211 E CA -0.888 55.611 56.400 0.164 0.000 0.793 211 E CB 1.741 31.497 29.700 0.094 0.000 1.311 211 E HN 0.451 nan 8.360 nan 0.000 0.460 212 I N 2.169 122.793 120.570 0.091 0.000 2.441 212 I HA 0.026 4.231 4.170 0.058 0.000 0.287 212 I C 1.125 177.227 176.117 -0.024 0.000 1.049 212 I CA 0.140 61.338 61.300 -0.169 0.000 1.381 212 I CB 0.452 38.253 38.000 -0.332 0.000 1.409 212 I HN 0.527 nan 8.210 nan 0.000 0.523 213 N N 4.970 123.596 118.700 -0.124 0.000 2.508 213 N HA 0.187 4.962 4.740 0.058 0.000 0.186 213 N C -0.231 175.296 175.510 0.029 0.000 1.034 213 N CA 0.647 53.704 53.050 0.011 0.000 0.885 213 N CB 0.595 39.077 38.487 -0.009 0.000 1.135 213 N HN 0.696 nan 8.380 nan 0.000 0.435 214 A N -0.216 122.489 122.820 -0.192 0.000 2.594 214 A HA 0.669 5.024 4.320 0.058 0.000 0.295 214 A C -1.558 175.778 177.584 -0.414 0.000 1.071 214 A CA -0.648 51.281 52.037 -0.181 0.000 0.685 214 A CB 0.999 19.965 19.000 -0.056 0.000 1.285 214 A HN 0.122 nan 8.150 nan 0.000 0.405 215 I N 1.828 122.177 120.570 -0.368 0.000 2.436 215 I HA 0.352 4.556 4.170 0.058 0.000 0.289 215 I C -0.913 175.116 176.117 -0.148 0.000 1.010 215 I CA -0.680 60.417 61.300 -0.339 0.000 1.098 215 I CB 2.040 39.785 38.000 -0.425 0.000 1.266 215 I HN 0.552 nan 8.210 nan 0.000 0.434 216 N N 5.786 124.411 118.700 -0.125 0.000 2.716 216 N HA 0.356 5.131 4.740 0.058 0.000 0.253 216 N C 0.405 175.897 175.510 -0.030 0.000 1.170 216 N CA 0.231 53.246 53.050 -0.058 0.000 0.807 216 N CB 1.970 40.426 38.487 -0.052 0.000 1.183 216 N HN 1.021 nan 8.380 nan 0.000 0.524 217 G N 3.224 112.023 108.800 -0.002 0.000 2.557 217 G HA2 -0.386 3.609 3.960 0.058 0.000 0.292 217 G HA3 -0.386 3.609 3.960 0.058 0.000 0.292 217 G C 0.534 175.467 174.900 0.055 0.000 1.162 217 G CA 0.359 45.486 45.100 0.044 0.000 0.964 217 G HN 0.533 nan 8.290 nan 0.000 0.541 218 N N 1.675 120.444 118.700 0.114 0.000 2.280 218 N HA 0.281 5.056 4.740 0.058 0.000 0.192 218 N C 0.331 175.811 175.510 -0.049 0.000 1.109 218 N CA 0.689 53.836 53.050 0.161 0.000 0.855 218 N CB 0.744 39.430 38.487 0.332 0.000 0.974 218 N HN 0.609 nan 8.380 nan 0.000 0.482 219 E N 1.846 121.895 120.200 -0.252 0.000 2.089 219 E HA 0.130 4.515 4.350 0.058 0.000 0.284 219 E C -0.800 175.630 176.600 -0.283 0.000 1.023 219 E CA -0.439 55.644 56.400 -0.529 0.000 0.819 219 E CB 0.379 29.828 29.700 -0.419 0.000 1.076 219 E HN 0.008 nan 8.360 nan 0.000 0.396 220 I N 4.233 124.662 120.570 -0.235 0.000 2.354 220 I HA 0.210 4.415 4.170 0.058 0.000 0.292 220 I C 0.180 176.049 176.117 -0.413 0.000 0.989 220 I CA -0.628 60.461 61.300 -0.353 0.000 1.188 220 I CB 1.192 38.985 38.000 -0.345 0.000 1.342 220 I HN 0.402 nan 8.210 nan 0.000 0.457 221 T N 6.847 121.129 114.554 -0.454 0.000 2.795 221 T HA 0.620 5.005 4.350 0.058 0.000 0.282 221 T C -0.263 174.182 174.700 -0.425 0.000 0.980 221 T CA -0.144 61.794 62.100 -0.270 0.000 1.012 221 T CB 0.663 69.449 68.868 -0.136 0.000 0.936 221 T HN 0.122 nan 8.240 nan 0.000 0.457 222 F N 1.298 121.240 119.950 -0.014 0.000 2.497 222 F HA 0.477 5.039 4.527 0.058 0.000 0.331 222 F C 1.757 177.561 175.800 0.006 0.000 1.060 222 F CA -1.277 56.721 58.000 -0.003 0.000 0.989 222 F CB 1.199 40.206 39.000 0.011 0.000 1.245 222 F HN 0.457 nan 8.300 nan 0.000 0.486 223 K N 0.398 120.928 120.400 0.217 0.000 2.074 223 K HA -0.212 4.143 4.320 0.058 0.000 0.209 223 K C 1.839 178.504 176.600 0.109 0.000 1.048 223 K CA 2.180 58.543 56.287 0.126 0.000 0.926 223 K CB -0.270 32.294 32.500 0.108 0.000 0.713 223 K HN 0.738 nan 8.250 nan 0.000 0.444 224 S N -1.174 114.602 115.700 0.127 0.000 2.474 224 S HA 0.025 4.530 4.470 0.058 0.000 0.235 224 S C 1.484 176.128 174.600 0.074 0.000 0.997 224 S CA 0.953 59.197 58.200 0.074 0.000 0.949 224 S CB -0.136 63.087 63.200 0.038 0.000 0.766 224 S HN 0.661 nan 8.310 nan 0.000 0.517 225 G N 0.773 109.639 108.800 0.109 0.000 2.195 225 G HA2 -0.265 3.730 3.960 0.058 0.000 0.224 225 G HA3 -0.265 3.730 3.960 0.058 0.000 0.224 225 G C 0.016 174.981 174.900 0.108 0.000 0.990 225 G CA 0.115 45.267 45.100 0.087 0.000 0.639 225 G HN 0.716 nan 8.290 nan 0.000 0.514 226 K N 0.562 121.049 120.400 0.145 0.000 2.355 226 K HA 0.519 4.874 4.320 0.058 0.000 0.270 226 K C -0.197 176.576 176.600 0.289 0.000 1.003 226 K CA -0.088 56.291 56.287 0.153 0.000 0.957 226 K CB 0.774 33.307 32.500 0.055 0.000 0.939 226 K HN 0.081 nan 8.250 nan 0.000 0.482 227 V N 3.826 123.859 119.914 0.198 0.000 2.531 227 V HA 0.349 4.504 4.120 0.058 0.000 0.301 227 V C -0.860 175.332 176.094 0.164 0.000 1.034 227 V CA -0.683 61.720 62.300 0.172 0.000 0.865 227 V CB 1.680 33.538 31.823 0.058 0.000 0.995 227 V HN 0.876 nan 8.190 nan 0.000 0.424 228 E N 2.282 122.609 120.200 0.211 0.000 2.383 228 E HA 0.489 4.874 4.350 0.058 0.000 0.275 228 E C -1.429 175.141 176.600 -0.050 0.000 0.918 228 E CA -0.939 55.523 56.400 0.102 0.000 0.764 228 E CB 2.513 32.322 29.700 0.182 0.000 1.252 228 E HN 0.644 nan 8.360 nan 0.000 0.449 229 H N 1.191 120.183 119.070 -0.130 0.000 2.473 229 H HA 0.345 4.936 4.556 0.058 0.000 0.327 229 H C -1.124 174.032 175.328 -0.287 0.000 1.105 229 H CA 0.089 56.079 56.048 -0.096 0.000 1.280 229 H CB 0.741 30.465 29.762 -0.064 0.000 1.450 229 H HN 0.453 nan 8.280 nan 0.000 0.492 230 Y N 0.919 121.328 120.300 0.182 0.000 2.512 230 Y HA 0.076 4.661 4.550 0.059 0.000 0.348 230 Y C 0.910 176.919 175.900 0.182 0.000 0.990 230 Y CA -0.769 57.433 58.100 0.170 0.000 1.033 230 Y CB 1.731 40.278 38.460 0.144 0.000 1.259 230 Y HN 0.545 nan 8.280 nan 0.000 0.461 231 D N 1.473 122.086 120.400 0.356 0.000 2.305 231 D HA 0.041 4.716 4.640 0.058 0.000 0.206 231 D C 0.059 176.615 176.300 0.428 0.000 0.974 231 D CA 1.192 55.386 54.000 0.322 0.000 0.871 231 D CB 0.729 41.680 40.800 0.252 0.000 0.947 231 D HN 0.483 nan 8.370 nan 0.000 0.516 232 M N 0.040 119.861 119.600 0.369 0.000 2.603 232 M HA 0.365 4.880 4.480 0.058 0.000 0.275 232 M C -2.163 174.232 176.300 0.158 0.000 1.226 232 M CA -0.503 54.967 55.300 0.284 0.000 0.870 232 M CB 2.524 35.311 32.600 0.310 0.000 1.716 232 M HN -0.317 nan 8.290 nan 0.000 0.482 233 I N 4.043 124.665 120.570 0.087 0.000 2.499 233 I HA 0.438 4.643 4.170 0.058 0.000 0.288 233 I C -1.123 175.029 176.117 0.058 0.000 1.048 233 I CA -0.810 60.499 61.300 0.014 0.000 1.062 233 I CB 2.143 40.114 38.000 -0.047 0.000 1.238 233 I HN 0.485 nan 8.210 nan 0.000 0.426 234 I N 5.451 126.044 120.570 0.038 0.000 2.354 234 I HA 0.322 4.527 4.170 0.058 0.000 0.286 234 I C 0.007 176.141 176.117 0.028 0.000 1.007 234 I CA -0.532 60.799 61.300 0.053 0.000 1.167 234 I CB 1.201 39.219 38.000 0.030 0.000 1.320 234 I HN 0.593 nan 8.210 nan 0.000 0.458 235 E N 4.684 124.904 120.200 0.034 0.000 2.146 235 E HA 0.491 4.876 4.350 0.058 0.000 0.282 235 E C 0.437 177.050 176.600 0.022 0.000 0.989 235 E CA -0.326 56.092 56.400 0.030 0.000 0.799 235 E CB 1.658 31.382 29.700 0.039 0.000 1.088 235 E HN 0.793 nan 8.360 nan 0.000 0.397 236 G N 2.059 110.869 108.800 0.017 0.000 4.487 236 G HA2 0.293 4.288 3.960 0.058 0.000 0.339 236 G HA3 0.293 4.288 3.960 0.058 0.000 0.339 236 G C 0.237 175.152 174.900 0.025 0.000 1.482 236 G CA -0.507 44.590 45.100 -0.004 0.000 1.069 236 G HN 0.401 nan 8.290 nan 0.000 0.515 237 V N -0.348 119.590 119.914 0.041 0.000 2.933 237 V HA 0.730 4.885 4.120 0.058 0.000 0.374 237 V C 0.843 176.975 176.094 0.063 0.000 1.321 237 V CA -0.291 62.046 62.300 0.062 0.000 1.290 237 V CB -0.843 31.017 31.823 0.061 0.000 1.346 237 V HN 1.329 nan 8.190 nan 0.000 0.560 238 G N 0.839 109.669 108.800 0.051 0.000 2.710 238 G HA2 0.191 4.186 3.960 0.058 0.000 0.668 238 G HA3 0.191 4.186 3.960 0.058 0.000 0.668 238 G C -0.287 174.650 174.900 0.062 0.000 1.320 238 G CA 0.035 45.172 45.100 0.061 0.000 0.860 238 G HN 1.765 nan 8.290 nan 0.000 0.538 239 T N -2.587 112.013 114.554 0.075 0.000 2.887 239 T HA 0.878 5.263 4.350 0.058 0.000 0.292 239 T C -0.423 174.336 174.700 0.098 0.000 1.087 239 T CA 0.104 62.223 62.100 0.031 0.000 1.009 239 T CB 2.099 70.965 68.868 -0.004 0.000 1.203 239 T HN 2.211 nan 8.240 nan 0.000 0.518 240 H N -1.523 117.560 119.070 0.023 0.000 2.851 240 H HA 0.738 5.328 4.556 0.058 0.000 0.372 240 H C -3.153 172.108 175.328 -0.112 0.000 1.158 240 H CA -2.393 53.635 56.048 -0.034 0.000 1.159 240 H CB 1.239 30.977 29.762 -0.040 0.000 1.757 240 H HN 0.479 nan 8.280 nan 0.000 0.546 241 P HA -0.008 nan 4.420 nan 0.000 0.271 241 P C -0.565 176.663 177.300 -0.121 0.000 1.216 241 P CA -0.360 62.523 63.100 -0.362 0.000 0.776 241 P CB 0.794 31.925 31.700 -0.948 0.000 0.881 242 N N 1.657 120.326 118.700 -0.052 0.000 3.124 242 N HA 0.057 4.832 4.740 0.058 0.000 0.284 242 N C 0.614 176.203 175.510 0.132 0.000 1.209 242 N CA 0.182 53.282 53.050 0.084 0.000 1.149 242 N CB -0.322 38.233 38.487 0.114 0.000 1.434 242 N HN 0.396 nan 8.380 nan 0.000 0.529 243 S N -1.166 114.533 115.700 -0.002 0.000 2.730 243 S HA 0.204 4.709 4.470 0.058 0.000 0.244 243 S C 1.340 175.839 174.600 -0.167 0.000 1.022 243 S CA -0.458 57.639 58.200 -0.171 0.000 1.014 243 S CB 0.491 63.565 63.200 -0.210 0.000 0.963 243 S HN 0.022 nan 8.310 nan 0.000 0.540 244 K N 2.094 122.498 120.400 0.008 0.000 2.147 244 K HA -0.008 4.347 4.320 0.058 0.000 0.205 244 K C 1.433 178.049 176.600 0.026 0.000 1.049 244 K CA 1.292 57.587 56.287 0.014 0.000 0.936 244 K CB -0.726 31.811 32.500 0.062 0.000 0.722 244 K HN 0.780 nan 8.250 nan 0.000 0.446 245 F N -0.816 119.122 119.950 -0.021 0.000 2.771 245 F HA 0.139 4.701 4.527 0.058 0.000 0.299 245 F C 1.491 177.280 175.800 -0.019 0.000 1.177 245 F CA 0.340 58.326 58.000 -0.023 0.000 1.450 245 F CB -0.402 38.582 39.000 -0.027 0.000 1.114 245 F HN -0.166 nan 8.300 nan 0.000 0.587 246 I N 0.259 120.459 120.570 -0.616 0.000 3.854 246 I HA -0.010 4.195 4.170 0.058 0.000 0.312 246 I C 1.899 177.880 176.117 -0.225 0.000 1.273 246 I CA 0.225 61.213 61.300 -0.520 0.000 1.298 246 I CB -0.322 37.294 38.000 -0.639 0.000 1.071 246 I HN 0.110 nan 8.210 nan 0.000 0.428 247 E N 1.237 121.341 120.200 -0.161 0.000 2.130 247 E HA -0.228 4.157 4.350 0.058 0.000 0.196 247 E C 2.172 178.737 176.600 -0.058 0.000 0.998 247 E CA 1.847 58.192 56.400 -0.091 0.000 0.806 247 E CB -0.079 29.582 29.700 -0.066 0.000 0.738 247 E HN 0.504 nan 8.360 nan 0.000 0.459 248 S N 0.561 116.235 115.700 -0.044 0.000 2.522 248 S HA -0.047 4.458 4.470 0.058 0.000 0.227 248 S C 1.242 175.831 174.600 -0.018 0.000 0.986 248 S CA 0.284 58.471 58.200 -0.022 0.000 0.929 248 S CB -0.124 63.072 63.200 -0.006 0.000 0.769 248 S HN 0.189 nan 8.310 nan 0.000 0.529 249 S N 1.585 117.267 115.700 -0.030 0.000 2.652 249 S HA 0.341 4.846 4.470 0.058 0.000 0.267 249 S C 0.720 175.310 174.600 -0.017 0.000 1.201 249 S CA -0.705 57.486 58.200 -0.015 0.000 0.996 249 S CB 0.138 63.327 63.200 -0.019 0.000 1.054 249 S HN 0.261 nan 8.310 nan 0.000 0.561 250 N N -0.011 118.686 118.700 -0.005 0.000 2.461 250 N HA 0.197 4.972 4.740 0.058 0.000 0.188 250 N C -0.002 175.500 175.510 -0.014 0.000 1.134 250 N CA 0.164 53.210 53.050 -0.006 0.000 0.878 250 N CB -0.505 37.984 38.487 0.003 0.000 0.972 250 N HN 0.581 nan 8.380 nan 0.000 0.456 251 I N 1.537 122.092 120.570 -0.025 0.000 2.618 251 I HA -0.060 4.145 4.170 0.058 0.000 0.284 251 I C 1.096 177.195 176.117 -0.030 0.000 1.146 251 I CA 0.005 61.286 61.300 -0.031 0.000 1.425 251 I CB 0.527 38.495 38.000 -0.052 0.000 1.383 251 I HN -0.253 nan 8.210 nan 0.000 0.562 252 K N 8.027 128.417 120.400 -0.016 0.000 2.312 252 K HA 0.392 4.746 4.320 0.058 0.000 0.287 252 K C -1.041 175.559 176.600 -0.000 0.000 1.062 252 K CA -0.136 56.147 56.287 -0.007 0.000 0.934 252 K CB 0.424 32.925 32.500 0.002 0.000 1.027 252 K HN 0.528 nan 8.250 nan 0.000 0.478 253 L N 3.419 124.641 121.223 -0.002 0.000 2.334 253 L HA 0.283 4.658 4.340 0.058 0.000 0.273 253 L C 0.454 177.346 176.870 0.037 0.000 1.013 253 L CA -1.140 53.707 54.840 0.013 0.000 0.816 253 L CB 1.649 43.696 42.059 -0.020 0.000 1.278 253 L HN 0.711 nan 8.230 nan 0.000 0.431 254 D N 0.317 120.764 120.400 0.079 0.000 2.433 254 D HA 0.080 4.755 4.640 0.058 0.000 0.255 254 D C 0.965 177.313 176.300 0.079 0.000 1.226 254 D CA -0.610 53.442 54.000 0.086 0.000 1.015 254 D CB 0.504 41.375 40.800 0.118 0.000 1.091 254 D HN 0.538 nan 8.370 nan 0.000 0.527 255 R N -0.463 120.081 120.500 0.073 0.000 2.241 255 R HA -0.059 4.316 4.340 0.058 0.000 0.224 255 R C 1.132 177.478 176.300 0.077 0.000 1.101 255 R CA 0.933 57.068 56.100 0.058 0.000 0.995 255 R CB -0.406 29.921 30.300 0.046 0.000 0.870 255 R HN 0.305 nan 8.270 nan 0.000 0.463 256 K N -0.025 120.462 120.400 0.145 0.000 2.404 256 K HA 0.150 4.505 4.320 0.058 0.000 0.194 256 K C 0.565 177.221 176.600 0.093 0.000 1.023 256 K CA 0.471 56.873 56.287 0.193 0.000 1.094 256 K CB 0.896 33.622 32.500 0.377 0.000 0.841 256 K HN 0.492 nan 8.250 nan 0.000 0.523 257 G N 1.071 109.897 108.800 0.043 0.000 2.159 257 G HA2 -0.238 3.757 3.960 0.058 0.000 0.227 257 G HA3 -0.238 3.757 3.960 0.058 0.000 0.227 257 G C -0.075 174.699 174.900 -0.209 0.000 0.986 257 G CA -0.400 44.632 45.100 -0.114 0.000 0.651 257 G HN 0.135 nan 8.290 nan 0.000 0.523 258 F N -0.065 119.894 119.950 0.015 0.000 2.411 258 F HA 0.748 5.312 4.527 0.063 0.000 0.324 258 F C 1.094 176.902 175.800 0.013 0.000 1.086 258 F CA -1.034 56.978 58.000 0.020 0.000 1.028 258 F CB 0.923 39.943 39.000 0.032 0.000 1.284 258 F HN -0.071 nan 8.300 nan 0.000 0.501 259 I N 3.866 124.573 120.570 0.229 0.000 2.354 259 I HA 0.260 4.465 4.170 0.058 0.000 0.286 259 I C -2.359 173.838 176.117 0.132 0.000 1.007 259 I CA -2.118 59.258 61.300 0.127 0.000 1.167 259 I CB 1.262 39.311 38.000 0.082 0.000 1.320 259 I HN 0.175 nan 8.210 nan 0.000 0.458 260 P HA 0.148 nan 4.420 nan 0.000 0.276 260 P C -0.670 176.666 177.300 0.059 0.000 1.230 260 P CA -0.040 63.109 63.100 0.081 0.000 0.776 260 P CB 1.459 33.197 31.700 0.064 0.000 0.888 261 V N 0.223 120.163 119.914 0.044 0.000 3.040 261 V HA 0.610 4.765 4.120 0.058 0.000 0.312 261 V C 0.004 176.067 176.094 -0.051 0.000 1.115 261 V CA -1.185 61.114 62.300 -0.003 0.000 0.998 261 V CB 1.678 33.504 31.823 0.005 0.000 1.042 261 V HN 0.593 nan 8.190 nan 0.000 0.433 262 N N 0.339 119.001 118.700 -0.064 0.000 2.431 262 N HA 0.246 5.021 4.740 0.058 0.000 0.289 262 N C 0.296 175.716 175.510 -0.151 0.000 1.277 262 N CA -0.191 52.828 53.050 -0.052 0.000 0.972 262 N CB -0.093 38.382 38.487 -0.020 0.000 1.143 262 N HN 0.657 nan 8.380 nan 0.000 0.578 263 D N -1.190 119.179 120.400 -0.051 0.000 2.378 263 D HA -0.013 4.662 4.640 0.058 0.000 0.227 263 D C 0.218 176.485 176.300 -0.054 0.000 1.012 263 D CA 0.834 54.805 54.000 -0.047 0.000 0.905 263 D CB -0.021 40.843 40.800 0.107 0.000 0.895 263 D HN 0.552 nan 8.370 nan 0.000 0.532 264 K N -0.500 119.892 120.400 -0.014 0.000 2.397 264 K HA 0.117 4.471 4.320 0.058 0.000 0.202 264 K C -0.261 176.512 176.600 0.290 0.000 1.022 264 K CA -0.342 56.035 56.287 0.150 0.000 1.141 264 K CB 0.357 32.955 32.500 0.163 0.000 0.857 264 K HN -0.095 nan 8.250 nan 0.000 0.514 265 F N 1.150 121.164 119.950 0.106 0.000 3.084 265 F HA -0.284 4.280 4.527 0.062 0.000 0.286 265 F C -0.223 175.677 175.800 0.165 0.000 0.855 265 F CA 0.543 58.601 58.000 0.098 0.000 1.091 265 F CB -1.814 37.207 39.000 0.034 0.000 1.177 265 F HN 0.146 nan 8.300 nan 0.000 0.542 266 E N 0.048 120.316 120.200 0.114 0.000 2.301 266 E HA 0.405 4.790 4.350 0.058 0.000 0.275 266 E C 0.860 177.431 176.600 -0.048 0.000 1.030 266 E CA 0.033 56.381 56.400 -0.086 0.000 0.852 266 E CB 1.087 30.692 29.700 -0.159 0.000 1.060 266 E HN 0.268 nan 8.360 nan 0.000 0.401 267 T N -0.608 113.902 114.554 -0.073 0.000 2.771 267 T HA 0.019 4.404 4.350 0.058 0.000 0.290 267 T C 1.183 175.853 174.700 -0.049 0.000 1.005 267 T CA -0.624 61.456 62.100 -0.033 0.000 0.944 267 T CB 0.464 69.316 68.868 -0.027 0.000 1.147 267 T HN 0.571 nan 8.240 nan 0.000 0.534 268 N N -0.418 118.265 118.700 -0.028 0.000 2.512 268 N HA -0.039 4.736 4.740 0.058 0.000 0.183 268 N C 0.080 175.572 175.510 -0.029 0.000 1.073 268 N CA 0.142 53.177 53.050 -0.025 0.000 0.911 268 N CB -0.435 38.044 38.487 -0.013 0.000 0.964 268 N HN 0.383 nan 8.380 nan 0.000 0.447 269 V N 2.300 122.193 119.914 -0.034 0.000 2.394 269 V HA 0.315 4.470 4.120 0.058 0.000 0.282 269 V C -2.142 173.927 176.094 -0.043 0.000 1.031 269 V CA -1.753 60.533 62.300 -0.022 0.000 0.881 269 V CB 1.389 33.212 31.823 -0.000 0.000 0.982 269 V HN -0.009 nan 8.190 nan 0.000 0.451 270 P HA 0.122 nan 4.420 nan 0.000 0.265 270 P C 0.394 177.685 177.300 -0.014 0.000 1.187 270 P CA 0.447 63.525 63.100 -0.037 0.000 0.766 270 P CB 0.182 31.878 31.700 -0.006 0.000 0.820 271 N N -0.203 118.457 118.700 -0.066 0.000 2.909 271 N HA -0.178 4.597 4.740 0.058 0.000 0.242 271 N C -0.449 175.051 175.510 -0.016 0.000 0.975 271 N CA 1.067 54.122 53.050 0.008 0.000 0.921 271 N CB -1.631 36.954 38.487 0.163 0.000 1.112 271 N HN 0.415 nan 8.380 nan 0.000 0.581 272 I N 0.913 121.398 120.570 -0.142 0.000 2.389 272 I HA 0.316 4.521 4.170 0.058 0.000 0.288 272 I C -0.279 175.723 176.117 -0.192 0.000 0.999 272 I CA -0.714 60.524 61.300 -0.103 0.000 1.129 272 I CB 0.910 38.880 38.000 -0.050 0.000 1.288 272 I HN -0.136 nan 8.210 nan 0.000 0.444 273 Y N 4.079 124.378 120.300 -0.001 0.000 2.528 273 Y HA 0.776 5.360 4.550 0.056 0.000 0.335 273 Y C 0.293 176.212 175.900 0.033 0.000 1.093 273 Y CA -0.837 57.284 58.100 0.035 0.000 1.134 273 Y CB 2.009 40.488 38.460 0.032 0.000 1.253 273 Y HN 0.571 nan 8.280 nan 0.000 0.478 274 A N 3.081 126.050 122.820 0.249 0.000 2.398 274 A HA 0.857 5.212 4.320 0.058 0.000 0.301 274 A C -1.110 176.590 177.584 0.193 0.000 1.041 274 A CA -0.589 51.549 52.037 0.169 0.000 0.711 274 A CB 0.813 19.894 19.000 0.135 0.000 1.240 274 A HN 0.749 nan 8.150 nan 0.000 0.420 275 I N -1.047 119.559 120.570 0.060 0.000 3.191 275 I HA 0.954 5.158 4.170 0.058 0.000 0.313 275 I C 0.461 176.552 176.117 -0.044 0.000 1.193 275 I CA -0.402 60.840 61.300 -0.097 0.000 0.968 275 I CB 1.923 39.720 38.000 -0.337 0.000 1.262 275 I HN 1.890 nan 8.210 nan 0.000 0.456 276 G N 2.320 111.072 108.800 -0.080 0.000 2.584 276 G HA2 -0.218 3.777 3.960 0.058 0.000 0.229 276 G HA3 -0.218 3.777 3.960 0.058 0.000 0.229 276 G C -0.038 174.918 174.900 0.093 0.000 1.320 276 G CA 0.464 45.563 45.100 -0.001 0.000 0.891 276 G HN 0.827 nan 8.290 nan 0.000 0.573 277 D N -0.487 119.975 120.400 0.102 0.000 2.221 277 D HA -0.052 4.623 4.640 0.058 0.000 0.204 277 D C 2.347 178.816 176.300 0.282 0.000 0.982 277 D CA 1.253 55.352 54.000 0.164 0.000 0.857 277 D CB -0.015 40.877 40.800 0.153 0.000 0.934 277 D HN 0.361 nan 8.370 nan 0.000 0.475 278 I N 0.330 121.033 120.570 0.221 0.000 2.830 278 I HA -0.025 4.180 4.170 0.058 0.000 0.263 278 I C 0.648 176.970 176.117 0.342 0.000 1.230 278 I CA 0.214 61.666 61.300 0.254 0.000 1.480 278 I CB -0.094 37.974 38.000 0.113 0.000 1.095 278 I HN -0.176 nan 8.210 nan 0.000 0.455 279 A N -0.333 122.650 122.820 0.272 0.000 2.306 279 A HA 0.635 4.990 4.320 0.058 0.000 0.314 279 A C 0.186 177.901 177.584 0.219 0.000 1.164 279 A CA 0.043 52.233 52.037 0.255 0.000 0.822 279 A CB 0.093 19.271 19.000 0.296 0.000 1.130 279 A HN 0.356 nan 8.150 nan 0.000 0.496 280 T N -0.819 113.836 114.554 0.169 0.000 2.885 280 T HA 0.749 5.133 4.350 0.058 0.000 0.285 280 T C 0.089 174.870 174.700 0.134 0.000 1.019 280 T CA -0.010 62.151 62.100 0.103 0.000 1.010 280 T CB 1.648 70.527 68.868 0.019 0.000 1.022 280 T HN 0.934 nan 8.240 nan 0.000 0.466 281 S N 0.660 116.464 115.700 0.174 0.000 4.199 281 S HA 0.700 5.205 4.470 0.058 0.000 0.257 281 S C -1.353 173.360 174.600 0.188 0.000 1.079 281 S CA -0.421 57.883 58.200 0.173 0.000 1.498 281 S CB 0.371 63.686 63.200 0.192 0.000 1.260 281 S HN 1.193 nan 8.310 nan 0.000 0.749 282 H N -1.650 117.531 119.070 0.185 0.000 2.977 282 H HA 0.644 5.220 4.556 0.034 0.000 0.350 282 H C -1.707 173.694 175.328 0.122 0.000 1.238 282 H CA -0.841 55.276 56.048 0.115 0.000 1.124 282 H CB -0.061 29.761 29.762 0.101 0.000 1.866 282 H HN 0.492 nan 8.280 nan 0.000 0.550 283 Y N 0.236 120.708 120.300 0.287 0.000 2.379 283 Y HA 0.122 4.694 4.550 0.038 0.000 0.337 283 Y C 2.092 178.144 175.900 0.254 0.000 1.238 283 Y CA -0.028 58.226 58.100 0.257 0.000 1.405 283 Y CB 0.977 39.585 38.460 0.246 0.000 1.310 283 Y HN 0.723 nan 8.280 nan 0.000 0.569 284 R N 0.636 121.357 120.500 0.368 0.000 2.127 284 R HA -0.110 4.265 4.340 0.058 0.000 0.217 284 R C 1.574 178.030 176.300 0.260 0.000 1.074 284 R CA 1.323 57.543 56.100 0.200 0.000 0.991 284 R CB -0.119 30.193 30.300 0.020 0.000 0.895 284 R HN 0.891 nan 8.270 nan 0.000 0.450 285 H N -0.672 118.457 119.070 0.097 0.000 2.592 285 H HA 0.138 4.713 4.556 0.032 0.000 0.265 285 H C 0.321 175.669 175.328 0.033 0.000 0.955 285 H CA 0.440 56.506 56.048 0.029 0.000 1.175 285 H CB -0.250 29.493 29.762 -0.031 0.000 1.433 285 H HN 0.094 nan 8.280 nan 0.000 0.537 286 V N -1.839 117.934 119.914 -0.235 0.000 3.078 286 V HA 0.374 4.529 4.120 0.058 0.000 0.311 286 V C -0.792 175.349 176.094 0.078 0.000 1.138 286 V CA -1.114 61.101 62.300 -0.142 0.000 1.007 286 V CB 2.588 34.250 31.823 -0.269 0.000 1.045 286 V HN 0.012 nan 8.190 nan 0.000 0.432 287 D N 2.098 122.551 120.400 0.089 0.000 2.619 287 D HA 0.524 5.199 4.640 0.058 0.000 0.224 287 D C -0.612 175.756 176.300 0.113 0.000 1.133 287 D CA 0.362 54.413 54.000 0.085 0.000 1.017 287 D CB -0.562 40.254 40.800 0.027 0.000 1.077 287 D HN 0.640 nan 8.370 nan 0.000 0.503 288 L N 2.466 123.825 121.223 0.226 0.000 2.424 288 L HA 0.523 4.898 4.340 0.058 0.000 0.258 288 L C -2.261 174.804 176.870 0.326 0.000 0.995 288 L CA -2.156 52.835 54.840 0.251 0.000 0.821 288 L CB 2.846 45.084 42.059 0.298 0.000 1.383 288 L HN 0.058 nan 8.230 nan 0.000 0.410 289 P HA 0.294 nan 4.420 nan 0.000 0.272 289 P C -1.370 175.972 177.300 0.070 0.000 1.223 289 P CA -0.245 62.946 63.100 0.153 0.000 0.784 289 P CB 1.376 33.130 31.700 0.090 0.000 0.923 290 A N 1.258 124.034 122.820 -0.072 0.000 2.520 290 A HA 0.631 4.986 4.320 0.058 0.000 0.298 290 A C -0.877 176.586 177.584 -0.200 0.000 1.051 290 A CA -0.462 51.375 52.037 -0.333 0.000 0.690 290 A CB 1.218 19.708 19.000 -0.851 0.000 1.281 290 A HN 0.348 nan 8.150 nan 0.000 0.402 291 S N 0.508 116.029 115.700 -0.299 0.000 2.707 291 S HA 0.569 5.074 4.470 0.058 0.000 0.303 291 S C -1.047 173.296 174.600 -0.428 0.000 1.132 291 S CA -0.391 57.611 58.200 -0.330 0.000 1.046 291 S CB 1.448 64.422 63.200 -0.376 0.000 1.004 291 S HN 0.890 nan 8.310 nan 0.000 0.483 292 V N 5.480 125.013 119.914 -0.635 0.000 2.380 292 V HA 0.332 4.487 4.120 0.058 0.000 0.268 292 V C -2.278 173.601 176.094 -0.358 0.000 1.008 292 V CA -1.460 60.481 62.300 -0.598 0.000 0.823 292 V CB 1.301 32.499 31.823 -1.041 0.000 1.053 292 V HN 0.658 nan 8.190 nan 0.000 0.446 293 P HA 0.354 nan 4.420 nan 0.000 0.225 293 P C -0.602 176.730 177.300 0.053 0.000 1.813 293 P CA 0.185 63.281 63.100 -0.006 0.000 1.013 293 P CB 0.504 32.231 31.700 0.045 0.000 1.961 294 L N 0.340 121.598 121.223 0.058 0.000 2.277 294 L HA 0.628 5.003 4.340 0.058 0.000 0.254 294 L C 1.654 178.616 176.870 0.155 0.000 1.044 294 L CA -1.082 53.826 54.840 0.113 0.000 0.842 294 L CB 1.167 43.277 42.059 0.085 0.000 1.422 294 L HN -0.124 nan 8.230 nan 0.000 0.422 295 A N -0.139 122.776 122.820 0.157 0.000 1.930 295 A HA -0.174 4.180 4.320 0.058 0.000 0.217 295 A C 1.789 179.476 177.584 0.171 0.000 1.175 295 A CA 1.205 53.331 52.037 0.147 0.000 0.627 295 A CB -0.739 18.311 19.000 0.084 0.000 0.815 295 A HN 0.938 nan 8.150 nan 0.000 0.443 296 W N 0.869 122.201 121.300 0.054 0.000 2.338 296 W HA -0.143 4.550 4.660 0.054 0.000 0.304 296 W C 2.143 178.759 176.519 0.163 0.000 1.212 296 W CA 2.228 59.620 57.345 0.078 0.000 1.264 296 W CB -0.420 29.092 29.460 0.086 0.000 1.142 296 W HN 0.250 nan 8.180 nan 0.000 0.512 297 G N -0.120 108.922 108.800 0.404 0.000 2.408 297 G HA2 -0.177 3.818 3.960 0.058 0.000 0.217 297 G HA3 -0.177 3.818 3.960 0.058 0.000 0.217 297 G C 1.566 176.416 174.900 -0.082 0.000 1.150 297 G CA 1.213 46.490 45.100 0.294 0.000 0.776 297 G HN 0.483 nan 8.290 nan 0.000 0.542 298 A N 0.252 123.064 122.820 -0.014 0.000 1.873 298 A HA -0.043 4.312 4.320 0.058 0.000 0.215 298 A C 2.105 179.557 177.584 -0.221 0.000 1.186 298 A CA 1.523 53.493 52.037 -0.112 0.000 0.616 298 A CB -0.733 18.259 19.000 -0.013 0.000 0.823 298 A HN 0.504 nan 8.150 nan 0.000 0.442 299 H N -1.472 117.424 119.070 -0.289 0.000 2.389 299 H HA -0.093 4.497 4.556 0.057 0.000 0.299 299 H C 2.455 177.515 175.328 -0.447 0.000 1.081 299 H CA 1.700 57.557 56.048 -0.319 0.000 1.345 299 H CB 0.123 29.730 29.762 -0.258 0.000 1.393 299 H HN 0.399 nan 8.280 nan 0.000 0.520 300 R N 1.484 121.646 120.500 -0.565 0.000 2.066 300 R HA -0.034 4.341 4.340 0.058 0.000 0.232 300 R C 2.400 178.380 176.300 -0.533 0.000 1.131 300 R CA 1.500 57.216 56.100 -0.641 0.000 0.955 300 R CB -0.765 28.852 30.300 -1.138 0.000 0.851 300 R HN 0.226 nan 8.270 nan 0.000 0.432 301 A N 0.388 122.758 122.820 -0.750 0.000 1.933 301 A HA -0.054 4.301 4.320 0.058 0.000 0.218 301 A C 2.379 179.534 177.584 -0.714 0.000 1.175 301 A CA 1.834 53.167 52.037 -1.173 0.000 0.628 301 A CB -1.085 16.838 19.000 -1.794 0.000 0.814 301 A HN 0.495 nan 8.150 nan 0.000 0.444 302 A N -0.674 121.834 122.820 -0.520 0.000 1.908 302 A HA -0.109 4.246 4.320 0.058 0.000 0.218 302 A C 2.454 179.857 177.584 -0.302 0.000 1.181 302 A CA 2.188 53.995 52.037 -0.383 0.000 0.627 302 A CB -0.853 17.929 19.000 -0.362 0.000 0.818 302 A HN 0.450 nan 8.150 nan 0.000 0.445 303 S N -0.546 114.993 115.700 -0.268 0.000 2.387 303 S HA -0.017 4.488 4.470 0.058 0.000 0.226 303 S C 1.779 176.292 174.600 -0.145 0.000 1.026 303 S CA 1.171 59.264 58.200 -0.179 0.000 0.972 303 S CB -0.408 62.710 63.200 -0.136 0.000 0.814 303 S HN 0.536 nan 8.310 nan 0.000 0.477 304 I N 0.855 121.334 120.570 -0.151 0.000 2.252 304 I HA -0.118 4.087 4.170 0.058 0.000 0.245 304 I C 2.095 178.170 176.117 -0.071 0.000 1.102 304 I CA 0.860 62.134 61.300 -0.043 0.000 1.385 304 I CB -0.340 37.712 38.000 0.087 0.000 1.064 304 I HN 0.139 nan 8.210 nan 0.000 0.414 305 V N 1.023 120.826 119.914 -0.184 0.000 2.427 305 V HA -0.264 3.891 4.120 0.058 0.000 0.248 305 V C 2.695 178.609 176.094 -0.300 0.000 1.051 305 V CA 1.861 63.975 62.300 -0.310 0.000 1.048 305 V CB -0.862 30.696 31.823 -0.442 0.000 0.666 305 V HN 0.479 nan 8.190 nan 0.000 0.456 306 A N -0.423 122.263 122.820 -0.223 0.000 1.902 306 A HA -0.201 4.154 4.320 0.058 0.000 0.217 306 A C 2.206 179.721 177.584 -0.115 0.000 1.181 306 A CA 1.638 53.573 52.037 -0.169 0.000 0.623 306 A CB -0.372 18.541 19.000 -0.145 0.000 0.818 306 A HN 0.531 nan 8.150 nan 0.000 0.443 307 E N -0.271 119.878 120.200 -0.085 0.000 2.106 307 E HA -0.170 4.215 4.350 0.058 0.000 0.192 307 E C 2.184 178.771 176.600 -0.023 0.000 0.984 307 E CA 0.942 57.318 56.400 -0.040 0.000 0.806 307 E CB -0.324 29.367 29.700 -0.015 0.000 0.750 307 E HN 0.578 nan 8.360 nan 0.000 0.458 308 Q N 0.340 120.124 119.800 -0.026 0.000 2.061 308 Q HA -0.085 4.290 4.340 0.058 0.000 0.204 308 Q C 2.395 178.408 176.000 0.021 0.000 0.984 308 Q CA 1.008 56.827 55.803 0.027 0.000 0.846 308 Q CB -0.217 28.566 28.738 0.074 0.000 0.902 308 Q HN 0.382 nan 8.270 nan 0.000 0.421 309 I N -0.784 119.749 120.570 -0.062 0.000 2.333 309 I HA -0.120 4.085 4.170 0.058 0.000 0.246 309 I C 1.578 177.687 176.117 -0.014 0.000 1.106 309 I CA 1.080 62.362 61.300 -0.030 0.000 1.411 309 I CB 0.053 37.988 38.000 -0.109 0.000 1.082 309 I HN 0.005 nan 8.210 nan 0.000 0.420 310 A N -0.446 122.353 122.820 -0.036 0.000 2.628 310 A HA 0.576 4.931 4.320 0.058 0.000 0.267 310 A C 0.778 178.348 177.584 -0.023 0.000 1.159 310 A CA 0.326 52.347 52.037 -0.027 0.000 0.972 310 A CB -0.050 18.924 19.000 -0.042 0.000 1.211 310 A HN 0.351 nan 8.150 nan 0.000 0.576 311 G N -0.009 108.779 108.800 -0.020 0.000 3.356 311 G HA2 0.315 4.310 3.960 0.058 0.000 0.178 311 G HA3 0.315 4.310 3.960 0.058 0.000 0.178 311 G C -0.465 174.435 174.900 0.001 0.000 1.130 311 G CA -0.359 44.733 45.100 -0.013 0.000 0.800 311 G HN 0.265 nan 8.290 nan 0.000 0.669 312 N N 1.226 119.929 118.700 0.004 0.000 2.439 312 N HA 0.161 4.936 4.740 0.058 0.000 0.243 312 N C 0.209 175.734 175.510 0.026 0.000 1.088 312 N CA -0.244 52.815 53.050 0.015 0.000 0.940 312 N CB 0.627 39.123 38.487 0.014 0.000 1.180 312 N HN 0.402 nan 8.380 nan 0.000 0.505 313 D N 2.053 122.472 120.400 0.033 0.000 2.358 313 D HA -0.116 4.559 4.640 0.058 0.000 0.241 313 D C 1.249 177.580 176.300 0.052 0.000 1.094 313 D CA 0.394 54.423 54.000 0.048 0.000 0.907 313 D CB -0.198 40.635 40.800 0.056 0.000 0.893 313 D HN 0.539 nan 8.370 nan 0.000 0.528 314 T N -2.655 111.926 114.554 0.044 0.000 3.060 314 T HA 0.202 4.586 4.350 0.058 0.000 0.249 314 T C 1.012 175.744 174.700 0.053 0.000 1.079 314 T CA -0.478 61.648 62.100 0.044 0.000 1.013 314 T CB -0.273 68.616 68.868 0.034 0.000 0.975 314 T HN 0.116 nan 8.240 nan 0.000 0.518 315 I N 2.432 123.036 120.570 0.057 0.000 2.379 315 I HA 0.326 4.531 4.170 0.058 0.000 0.290 315 I C 0.085 176.261 176.117 0.098 0.000 1.063 315 I CA -0.070 61.271 61.300 0.068 0.000 1.351 315 I CB 0.506 38.540 38.000 0.056 0.000 1.410 315 I HN 0.286 nan 8.210 nan 0.000 0.505 316 E N 4.969 125.238 120.200 0.115 0.000 2.393 316 E HA 0.344 4.729 4.350 0.058 0.000 0.273 316 E C -1.079 175.648 176.600 0.212 0.000 0.918 316 E CA -0.957 55.535 56.400 0.153 0.000 0.773 316 E CB 2.653 32.420 29.700 0.112 0.000 1.275 316 E HN 0.258 nan 8.360 nan 0.000 0.451 317 F N 1.799 121.774 119.950 0.041 0.000 2.506 317 F HA 0.077 4.660 4.527 0.093 0.000 0.351 317 F C 0.933 176.734 175.800 0.001 0.000 1.136 317 F CA 0.511 58.519 58.000 0.013 0.000 1.298 317 F CB 0.560 39.491 39.000 -0.116 0.000 1.145 317 F HN 0.322 nan 8.300 nan 0.000 0.593 318 K N 3.032 123.147 120.400 -0.474 0.000 2.387 318 K HA 0.394 4.749 4.320 0.058 0.000 0.203 318 K C 0.170 176.438 176.600 -0.553 0.000 1.030 318 K CA 0.344 56.435 56.287 -0.327 0.000 1.099 318 K CB 0.173 32.580 32.500 -0.155 0.000 0.863 318 K HN 0.928 nan 8.250 nan 0.000 0.529 319 G N 1.056 108.939 108.800 -1.529 0.000 2.555 319 G HA2 -0.186 3.809 3.960 0.058 0.000 0.686 319 G HA3 -0.186 3.809 3.960 0.058 0.000 0.686 319 G C -1.016 173.308 174.900 -0.962 0.000 1.275 319 G CA -1.060 43.279 45.100 -1.268 0.000 0.871 319 G HN 0.055 nan 8.290 nan 0.000 0.603 320 F N -0.466 119.339 119.950 -0.242 0.000 2.399 320 F HA 0.641 5.200 4.527 0.054 0.000 0.328 320 F C 1.710 177.547 175.800 0.062 0.000 1.084 320 F CA -0.672 57.333 58.000 0.007 0.000 1.053 320 F CB 1.555 40.567 39.000 0.019 0.000 1.209 320 F HN 0.310 nan 8.300 nan 0.000 0.502 321 L N 1.573 122.942 121.223 0.243 0.000 2.575 321 L HA 0.279 4.654 4.340 0.058 0.000 0.228 321 L C 1.196 178.161 176.870 0.159 0.000 1.075 321 L CA 0.388 55.291 54.840 0.106 0.000 0.867 321 L CB 0.133 42.099 42.059 -0.154 0.000 1.097 321 L HN 0.983 nan 8.230 nan 0.000 0.485 322 G N 1.443 110.323 108.800 0.133 0.000 2.212 322 G HA2 -0.277 3.717 3.960 0.058 0.000 0.255 322 G HA3 -0.277 3.717 3.960 0.058 0.000 0.255 322 G C -0.059 174.819 174.900 -0.036 0.000 1.062 322 G CA -0.006 45.120 45.100 0.043 0.000 0.815 322 G HN 0.305 nan 8.290 nan 0.000 0.497 323 N N 0.795 119.438 118.700 -0.096 0.000 2.497 323 N HA 0.431 5.206 4.740 0.058 0.000 0.268 323 N C 0.332 175.775 175.510 -0.113 0.000 1.171 323 N CA 0.504 53.475 53.050 -0.133 0.000 0.948 323 N CB 0.436 38.796 38.487 -0.211 0.000 1.069 323 N HN 0.903 nan 8.380 nan 0.000 0.460 324 N N 2.351 120.984 118.700 -0.112 0.000 2.494 324 N HA 0.655 5.430 4.740 0.058 0.000 0.270 324 N C -1.460 173.973 175.510 -0.128 0.000 1.285 324 N CA -0.869 52.095 53.050 -0.142 0.000 0.812 324 N CB 1.590 39.971 38.487 -0.178 0.000 1.557 324 N HN 0.435 nan 8.380 nan 0.000 0.487 325 I N 0.000 120.472 120.570 -0.165 0.000 2.882 325 I HA 0.680 4.885 4.170 0.058 0.000 0.298 325 I C -1.853 174.218 176.117 -0.076 0.000 1.462 325 I CA -0.914 60.341 61.300 -0.075 0.000 1.000 325 I CB 1.948 39.928 38.000 -0.033 0.000 1.340 325 I HN 0.554 nan 8.210 nan 0.000 0.462 326 V N 6.079 126.036 119.914 0.071 0.000 3.012 326 V HA 0.497 4.652 4.120 0.058 0.000 0.307 326 V C -1.380 174.900 176.094 0.309 0.000 1.166 326 V CA -0.570 61.830 62.300 0.166 0.000 0.974 326 V CB 2.265 34.191 31.823 0.173 0.000 1.040 326 V HN 0.793 nan 8.190 nan 0.000 0.428 327 K N 4.585 125.163 120.400 0.296 0.000 2.159 327 K HA 0.548 4.903 4.320 0.058 0.000 0.266 327 K C -2.059 174.780 176.600 0.399 0.000 0.975 327 K CA -0.434 56.045 56.287 0.321 0.000 0.865 327 K CB 1.396 34.019 32.500 0.204 0.000 1.087 327 K HN 0.560 nan 8.250 nan 0.000 0.446 328 F N 6.658 126.795 119.950 0.313 0.000 2.745 328 F HA 0.277 4.839 4.527 0.058 0.000 0.343 328 F C -0.410 175.575 175.800 0.308 0.000 1.196 328 F CA -0.558 57.554 58.000 0.186 0.000 1.021 328 F CB 0.056 39.164 39.000 0.179 0.000 1.297 328 F HN 0.898 nan 8.300 nan 0.000 0.486 329 F N 1.430 121.229 119.950 -0.252 0.000 2.756 329 F HA -0.460 4.102 4.527 0.058 0.000 0.240 329 F C 1.551 177.368 175.800 0.027 0.000 1.487 329 F CA 1.749 59.644 58.000 -0.176 0.000 1.859 329 F CB -0.708 38.100 39.000 -0.320 0.000 1.319 329 F HN 0.380 nan 8.300 nan 0.000 0.230 330 D N -0.559 120.028 120.400 0.311 0.000 2.363 330 D HA 0.048 4.723 4.640 0.058 0.000 0.220 330 D C -0.210 176.060 176.300 -0.050 0.000 0.994 330 D CA 1.016 55.072 54.000 0.095 0.000 0.890 330 D CB -0.153 40.642 40.800 -0.009 0.000 0.906 330 D HN 0.201 nan 8.370 nan 0.000 0.530 331 Y N -0.227 120.150 120.300 0.128 0.000 2.496 331 Y HA 0.365 4.949 4.550 0.057 0.000 0.331 331 Y C 0.691 176.561 175.900 -0.049 0.000 1.140 331 Y CA -0.590 57.492 58.100 -0.029 0.000 1.166 331 Y CB 1.802 40.182 38.460 -0.134 0.000 1.249 331 Y HN -0.413 nan 8.280 nan 0.000 0.479 332 T N 3.171 117.643 114.554 -0.135 0.000 2.829 332 T HA 0.541 4.925 4.350 0.058 0.000 0.280 332 T C -1.434 173.061 174.700 -0.342 0.000 0.999 332 T CA -0.627 61.430 62.100 -0.072 0.000 0.983 332 T CB 0.257 69.102 68.868 -0.039 0.000 0.968 332 T HN 0.239 nan 8.240 nan 0.000 0.446 333 F N 1.956 121.958 119.950 0.087 0.000 2.496 333 F HA 0.713 5.274 4.527 0.057 0.000 0.341 333 F C 0.230 176.024 175.800 -0.009 0.000 1.134 333 F CA -0.918 57.106 58.000 0.041 0.000 0.968 333 F CB 1.420 40.440 39.000 0.032 0.000 1.205 333 F HN 0.661 nan 8.300 nan 0.000 0.436 334 A N 2.201 125.069 122.820 0.080 0.000 2.414 334 A HA 0.914 5.269 4.320 0.058 0.000 0.306 334 A C -0.698 176.879 177.584 -0.013 0.000 1.054 334 A CA -0.541 51.505 52.037 0.014 0.000 0.724 334 A CB 1.670 20.657 19.000 -0.020 0.000 1.267 334 A HN 0.797 nan 8.150 nan 0.000 0.418 335 S N -0.057 115.621 115.700 -0.036 0.000 2.607 335 S HA 0.846 5.351 4.470 0.058 0.000 0.273 335 S C -1.275 173.284 174.600 -0.068 0.000 1.148 335 S CA -0.461 57.712 58.200 -0.045 0.000 0.833 335 S CB 1.382 64.565 63.200 -0.028 0.000 1.130 335 S HN 2.168 nan 8.310 nan 0.000 0.470 336 V N 0.301 120.169 119.914 -0.075 0.000 3.048 336 V HA 0.845 4.999 4.120 0.058 0.000 0.303 336 V C 0.296 176.325 176.094 -0.107 0.000 1.214 336 V CA 1.052 63.293 62.300 -0.098 0.000 0.984 336 V CB 1.203 32.943 31.823 -0.139 0.000 1.054 336 V HN 2.572 nan 8.190 nan 0.000 0.430 337 G N 2.963 111.701 108.800 -0.104 0.000 2.500 337 G HA2 0.179 4.174 3.960 0.058 0.000 0.209 337 G HA3 0.179 4.174 3.960 0.058 0.000 0.209 337 G C -0.312 174.557 174.900 -0.051 0.000 1.283 337 G CA 0.122 45.144 45.100 -0.129 0.000 0.960 337 G HN 2.145 nan 8.290 nan 0.000 0.528 338 V N -1.277 118.512 119.914 -0.208 0.000 2.999 338 V HA 0.550 4.704 4.120 0.058 0.000 0.307 338 V C 0.916 176.925 176.094 -0.142 0.000 1.084 338 V CA 0.409 62.522 62.300 -0.312 0.000 1.155 338 V CB 0.542 32.121 31.823 -0.406 0.000 0.975 338 V HN 0.859 nan 8.190 nan 0.000 0.490 339 K N 3.594 123.971 120.400 -0.039 0.000 2.219 339 K HA 0.276 4.631 4.320 0.058 0.000 0.258 339 K C -1.706 174.817 176.600 -0.128 0.000 1.008 339 K CA -1.109 55.150 56.287 -0.046 0.000 0.928 339 K CB 0.391 32.903 32.500 0.020 0.000 0.983 339 K HN 0.455 nan 8.250 nan 0.000 0.484 340 P HA -0.244 nan 4.420 nan 0.000 0.216 340 P C 0.508 177.730 177.300 -0.130 0.000 1.157 340 P CA 1.760 64.756 63.100 -0.174 0.000 0.880 340 P CB -0.050 31.593 31.700 -0.095 0.000 0.791 341 N N -0.795 117.869 118.700 -0.061 0.000 2.550 341 N HA -0.122 4.653 4.740 0.058 0.000 0.186 341 N C 1.278 176.778 175.510 -0.017 0.000 1.110 341 N CA 0.713 53.747 53.050 -0.027 0.000 0.912 341 N CB -0.583 37.902 38.487 -0.003 0.000 0.968 341 N HN 0.205 nan 8.380 nan 0.000 0.448 342 E N -0.051 120.131 120.200 -0.029 0.000 2.452 342 E HA 0.120 4.505 4.350 0.058 0.000 0.197 342 E C 1.446 178.082 176.600 0.060 0.000 1.022 342 E CA -0.101 56.312 56.400 0.021 0.000 0.890 342 E CB 0.140 29.870 29.700 0.051 0.000 0.918 342 E HN 0.394 nan 8.360 nan 0.000 0.496 343 L N 1.633 122.805 121.223 -0.085 0.000 2.127 343 L HA -0.212 4.163 4.340 0.058 0.000 0.211 343 L C 2.387 179.345 176.870 0.147 0.000 1.089 343 L CA 1.367 56.099 54.840 -0.179 0.000 0.757 343 L CB -0.427 41.188 42.059 -0.741 0.000 0.899 343 L HN 0.137 nan 8.230 nan 0.000 0.434 344 K N -0.113 120.364 120.400 0.130 0.000 2.442 344 K HA -0.197 4.158 4.320 0.058 0.000 0.198 344 K C 1.484 178.120 176.600 0.061 0.000 1.044 344 K CA 1.115 57.498 56.287 0.161 0.000 0.948 344 K CB -0.221 32.328 32.500 0.082 0.000 0.762 344 K HN 0.438 nan 8.250 nan 0.000 0.472 345 Q N 0.076 119.848 119.800 -0.046 0.000 2.444 345 Q HA 0.122 4.497 4.340 0.058 0.000 0.206 345 Q C -0.674 174.923 176.000 -0.673 0.000 0.948 345 Q CA 0.254 55.835 55.803 -0.370 0.000 0.946 345 Q CB 0.047 28.468 28.738 -0.529 0.000 1.027 345 Q HN 0.242 nan 8.270 nan 0.000 0.513 346 F N -0.422 119.563 119.950 0.057 0.000 2.620 346 F HA 0.321 4.872 4.527 0.039 0.000 0.320 346 F C -0.141 175.747 175.800 0.146 0.000 1.069 346 F CA -1.415 56.633 58.000 0.081 0.000 0.953 346 F CB 1.281 40.320 39.000 0.065 0.000 1.322 346 F HN -0.242 nan 8.300 nan 0.000 0.479 347 D N 1.583 122.146 120.400 0.271 0.000 2.313 347 D HA 0.278 4.953 4.640 0.058 0.000 0.239 347 D C -1.073 175.324 176.300 0.162 0.000 1.142 347 D CA 0.241 54.307 54.000 0.111 0.000 0.847 347 D CB 1.173 42.002 40.800 0.050 0.000 1.082 347 D HN 0.499 nan 8.370 nan 0.000 0.480 348 Y N -0.690 119.614 120.300 0.006 0.000 2.615 348 Y HA 0.627 5.211 4.550 0.058 0.000 0.341 348 Y C -0.850 174.941 175.900 -0.181 0.000 1.089 348 Y CA -1.191 56.857 58.100 -0.087 0.000 1.049 348 Y CB 1.591 40.039 38.460 -0.021 0.000 1.296 348 Y HN -0.067 nan 8.280 nan 0.000 0.470 349 K N 2.127 122.385 120.400 -0.235 0.000 2.395 349 K HA 0.574 4.929 4.320 0.058 0.000 0.247 349 K C -1.492 175.002 176.600 -0.177 0.000 0.973 349 K CA -1.312 54.777 56.287 -0.330 0.000 0.828 349 K CB 2.421 34.552 32.500 -0.614 0.000 1.272 349 K HN 0.778 nan 8.250 nan 0.000 0.439 350 M N 2.712 122.256 119.600 -0.094 0.000 2.393 350 M HA 0.426 4.941 4.480 0.058 0.000 0.316 350 M C -1.761 174.477 176.300 -0.103 0.000 1.087 350 M CA -0.803 54.372 55.300 -0.209 0.000 0.937 350 M CB 1.692 34.125 32.600 -0.279 0.000 1.668 350 M HN 0.408 nan 8.290 nan 0.000 0.438 351 V N 4.335 124.194 119.914 -0.092 0.000 2.789 351 V HA 0.649 4.803 4.120 0.058 0.000 0.311 351 V C -0.785 175.285 176.094 -0.040 0.000 1.073 351 V CA -0.613 61.688 62.300 0.001 0.000 0.921 351 V CB 2.180 34.057 31.823 0.090 0.000 1.009 351 V HN 0.923 nan 8.190 nan 0.000 0.426 352 E N 2.990 123.195 120.200 0.009 0.000 2.412 352 E HA 0.836 5.221 4.350 0.058 0.000 0.279 352 E C -1.702 174.941 176.600 0.072 0.000 0.984 352 E CA -0.975 55.455 56.400 0.049 0.000 0.788 352 E CB 2.697 32.474 29.700 0.128 0.000 1.277 352 E HN 0.654 nan 8.360 nan 0.000 0.455 353 V N -2.036 117.941 119.914 0.105 0.000 3.012 353 V HA 0.746 4.901 4.120 0.058 0.000 0.307 353 V C -0.945 175.201 176.094 0.087 0.000 1.166 353 V CA -0.558 61.784 62.300 0.070 0.000 0.974 353 V CB 1.831 33.686 31.823 0.053 0.000 1.040 353 V HN 0.766 nan 8.190 nan 0.000 0.428 354 T N 4.294 118.855 114.554 0.012 0.000 2.864 354 T HA 0.662 5.047 4.350 0.058 0.000 0.299 354 T C -0.678 174.013 174.700 -0.014 0.000 1.011 354 T CA -0.225 61.866 62.100 -0.016 0.000 0.975 354 T CB 1.122 69.919 68.868 -0.119 0.000 0.962 354 T HN 0.971 nan 8.240 nan 0.000 0.448 355 Q N 1.501 121.288 119.800 -0.021 0.000 2.553 355 Q HA 0.672 5.047 4.340 0.058 0.000 0.293 355 Q C -0.094 175.854 176.000 -0.085 0.000 1.038 355 Q CA -0.960 54.821 55.803 -0.037 0.000 0.777 355 Q CB 1.750 30.460 28.738 -0.047 0.000 1.487 355 Q HN 0.778 nan 8.270 nan 0.000 0.426 356 G N 0.182 108.933 108.800 -0.082 0.000 2.432 356 G HA2 0.283 4.277 3.960 0.058 0.000 0.239 356 G HA3 0.283 4.277 3.960 0.058 0.000 0.239 356 G C 0.709 175.459 174.900 -0.250 0.000 1.291 356 G CA 0.395 45.414 45.100 -0.135 0.000 0.863 356 G HN 0.739 nan 8.290 nan 0.000 0.560 357 A N 1.898 124.572 122.820 -0.242 0.000 1.940 357 A HA 0.051 4.406 4.320 0.058 0.000 0.219 357 A C 1.238 178.755 177.584 -0.112 0.000 1.176 357 A CA 1.860 53.788 52.037 -0.182 0.000 0.631 357 A CB -0.570 18.338 19.000 -0.152 0.000 0.814 357 A HN 0.966 nan 8.150 nan 0.000 0.446 358 H N -4.135 114.917 119.070 -0.030 0.000 3.220 358 H HA 0.689 5.280 4.556 0.058 0.000 0.299 358 H C 0.036 175.507 175.328 0.238 0.000 1.604 358 H CA -0.732 55.350 56.048 0.056 0.000 1.260 358 H CB 0.757 30.500 29.762 -0.032 0.000 1.846 358 H HN 0.180 nan 8.280 nan 0.000 0.632 359 A N 1.052 124.116 122.820 0.406 0.000 2.567 359 A HA -0.089 4.266 4.320 0.058 0.000 0.240 359 A C 0.796 178.340 177.584 -0.067 0.000 1.053 359 A CA 0.004 52.010 52.037 -0.052 0.000 0.755 359 A CB -0.305 18.309 19.000 -0.643 0.000 0.978 359 A HN 0.703 nan 8.150 nan 0.000 0.507 360 N N 1.009 119.632 118.700 -0.128 0.000 2.272 360 N HA -0.198 4.577 4.740 0.058 0.000 0.185 360 N C 1.184 176.718 175.510 0.039 0.000 1.014 360 N CA 2.227 55.274 53.050 -0.004 0.000 0.870 360 N CB -0.461 38.047 38.487 0.035 0.000 0.975 360 N HN 0.966 nan 8.380 nan 0.000 0.433 361 Y N -1.958 118.432 120.300 0.151 0.000 2.511 361 Y HA 0.232 4.818 4.550 0.059 0.000 0.279 361 Y C 0.333 176.325 175.900 0.152 0.000 1.157 361 Y CA -0.913 57.258 58.100 0.118 0.000 1.300 361 Y CB -0.968 37.545 38.460 0.087 0.000 1.052 361 Y HN -0.089 nan 8.280 nan 0.000 0.529 362 Y N 3.956 124.271 120.300 0.026 0.000 2.336 362 Y HA 0.469 5.054 4.550 0.059 0.000 0.335 362 Y C -2.334 173.658 175.900 0.153 0.000 1.046 362 Y CA -3.636 54.507 58.100 0.072 0.000 1.198 362 Y CB 0.758 39.126 38.460 -0.154 0.000 1.182 362 Y HN -0.065 nan 8.280 nan 0.000 0.502 363 P HA 0.057 nan 4.420 nan 0.000 0.267 363 P C 0.204 177.506 177.300 0.003 0.000 1.195 363 P CA 1.847 64.821 63.100 -0.209 0.000 0.773 363 P CB 0.442 31.930 31.700 -0.353 0.000 0.837 364 G N 0.112 108.933 108.800 0.036 0.000 2.198 364 G HA2 -0.269 3.726 3.960 0.058 0.000 0.260 364 G HA3 -0.269 3.726 3.960 0.058 0.000 0.260 364 G C 0.365 175.335 174.900 0.115 0.000 1.025 364 G CA -0.122 45.025 45.100 0.078 0.000 0.769 364 G HN 0.663 nan 8.290 nan 0.000 0.507 365 N N 0.463 119.183 118.700 0.034 0.000 2.424 365 N HA 0.658 5.433 4.740 0.058 0.000 0.257 365 N C 0.322 175.723 175.510 -0.182 0.000 1.250 365 N CA 0.521 53.394 53.050 -0.295 0.000 0.946 365 N CB 1.041 39.354 38.487 -0.289 0.000 1.175 365 N HN 0.871 nan 8.380 nan 0.000 0.477 366 S N 0.149 115.713 115.700 -0.227 0.000 2.550 366 S HA 0.593 5.098 4.470 0.058 0.000 0.270 366 S C -3.149 171.377 174.600 -0.123 0.000 1.145 366 S CA -1.245 56.870 58.200 -0.140 0.000 0.852 366 S CB 2.127 65.237 63.200 -0.150 0.000 1.119 366 S HN 0.427 nan 8.310 nan 0.000 0.465 367 P HA 0.383 nan 4.420 nan 0.000 0.282 367 P C -1.177 176.111 177.300 -0.021 0.000 1.262 367 P CA -0.337 62.739 63.100 -0.040 0.000 0.773 367 P CB 0.778 32.472 31.700 -0.010 0.000 0.879 368 L N 4.384 125.590 121.223 -0.028 0.000 2.296 368 L HA 0.392 4.767 4.340 0.058 0.000 0.286 368 L C -0.470 176.441 176.870 0.068 0.000 1.023 368 L CA -0.662 54.177 54.840 -0.000 0.000 0.812 368 L CB 0.820 42.853 42.059 -0.042 0.000 1.223 368 L HN 0.442 nan 8.230 nan 0.000 0.421 369 H N 5.432 124.485 119.070 -0.028 0.000 2.556 369 H HA 0.505 5.097 4.556 0.060 0.000 0.310 369 H C -1.493 173.818 175.328 -0.027 0.000 1.057 369 H CA -0.958 55.078 56.048 -0.020 0.000 1.264 369 H CB 1.381 31.140 29.762 -0.004 0.000 1.404 369 H HN 0.633 nan 8.280 nan 0.000 0.462 370 L N 6.070 127.352 121.223 0.098 0.000 2.333 370 L HA 0.442 4.817 4.340 0.058 0.000 0.280 370 L C -1.029 175.797 176.870 -0.073 0.000 1.004 370 L CA -0.543 54.268 54.840 -0.048 0.000 0.820 370 L CB 1.463 43.510 42.059 -0.020 0.000 1.247 370 L HN 0.684 nan 8.230 nan 0.000 0.416 371 R N 3.974 124.369 120.500 -0.175 0.000 2.621 371 R HA 0.851 5.226 4.340 0.058 0.000 0.292 371 R C -2.010 174.191 176.300 -0.166 0.000 0.969 371 R CA -0.638 55.348 56.100 -0.191 0.000 0.887 371 R CB 1.984 32.112 30.300 -0.287 0.000 1.180 371 R HN 0.548 nan 8.270 nan 0.000 0.450 372 V N 4.720 124.521 119.914 -0.189 0.000 2.638 372 V HA 0.428 4.583 4.120 0.058 0.000 0.306 372 V C -1.343 174.657 176.094 -0.157 0.000 1.052 372 V CA -0.738 61.504 62.300 -0.098 0.000 0.885 372 V CB 1.826 33.635 31.823 -0.023 0.000 0.999 372 V HN 0.682 nan 8.190 nan 0.000 0.424 373 Y N 4.612 124.902 120.300 -0.015 0.000 2.360 373 Y HA 0.699 5.283 4.550 0.056 0.000 0.337 373 Y C -0.164 175.752 175.900 0.027 0.000 1.039 373 Y CA -0.601 57.474 58.100 -0.041 0.000 1.109 373 Y CB 1.666 40.006 38.460 -0.200 0.000 1.201 373 Y HN 0.726 nan 8.280 nan 0.000 0.458 374 Y N -0.725 119.657 120.300 0.137 0.000 2.545 374 Y HA 0.541 5.122 4.550 0.051 0.000 0.348 374 Y C -1.085 174.872 175.900 0.096 0.000 1.002 374 Y CA -1.839 56.298 58.100 0.061 0.000 1.039 374 Y CB 1.200 39.678 38.460 0.030 0.000 1.271 374 Y HN 0.471 nan 8.280 nan 0.000 0.467 375 D N 1.707 122.243 120.400 0.228 0.000 2.317 375 D HA 0.073 4.747 4.640 0.058 0.000 0.252 375 D C 1.115 177.569 176.300 0.258 0.000 1.174 375 D CA 0.446 54.548 54.000 0.170 0.000 0.866 375 D CB 1.772 42.634 40.800 0.104 0.000 1.127 375 D HN 0.862 nan 8.370 nan 0.000 0.467 376 T N -0.047 114.606 114.554 0.165 0.000 3.035 376 T HA -0.154 4.231 4.350 0.058 0.000 0.268 376 T C 1.754 176.547 174.700 0.155 0.000 1.109 376 T CA 1.192 63.403 62.100 0.185 0.000 1.119 376 T CB -0.154 68.762 68.868 0.079 0.000 0.900 376 T HN 0.302 nan 8.240 nan 0.000 0.503 377 S N 2.648 118.427 115.700 0.131 0.000 2.436 377 S HA -0.055 4.450 4.470 0.058 0.000 0.228 377 S C 1.506 176.159 174.600 0.088 0.000 1.014 377 S CA 0.801 59.059 58.200 0.097 0.000 0.950 377 S CB -0.438 62.815 63.200 0.089 0.000 0.784 377 S HN 0.774 nan 8.310 nan 0.000 0.504 378 N N -0.569 118.193 118.700 0.103 0.000 2.081 378 N HA 0.189 4.964 4.740 0.058 0.000 0.230 378 N C 0.068 175.615 175.510 0.062 0.000 1.351 378 N CA -0.236 52.857 53.050 0.071 0.000 0.840 378 N CB 0.051 38.573 38.487 0.058 0.000 1.189 378 N HN 0.075 nan 8.380 nan 0.000 0.503 379 R N -0.525 120.040 120.500 0.108 0.000 3.994 379 R HA -0.192 4.183 4.340 0.058 0.000 0.403 379 R C -0.637 175.679 176.300 0.027 0.000 1.126 379 R CA 0.761 56.882 56.100 0.035 0.000 1.143 379 R CB -2.600 27.642 30.300 -0.096 0.000 1.695 379 R HN 0.656 nan 8.270 nan 0.000 0.555 380 Q N 0.531 120.374 119.800 0.072 0.000 2.373 380 Q HA 0.363 4.738 4.340 0.058 0.000 0.255 380 Q C 0.558 176.603 176.000 0.074 0.000 0.980 380 Q CA -0.255 55.575 55.803 0.045 0.000 0.882 380 Q CB 0.680 29.438 28.738 0.032 0.000 1.249 380 Q HN 0.184 nan 8.270 nan 0.000 0.438 381 I N 3.070 123.667 120.570 0.045 0.000 2.533 381 I HA -0.115 4.090 4.170 0.058 0.000 0.284 381 I C 0.886 177.029 176.117 0.043 0.000 1.109 381 I CA 0.276 61.607 61.300 0.051 0.000 1.412 381 I CB 0.458 38.455 38.000 -0.004 0.000 1.396 381 I HN 0.585 nan 8.210 nan 0.000 0.543 382 L N 5.819 127.038 121.223 -0.007 0.000 2.316 382 L HA 0.281 4.655 4.340 0.058 0.000 0.207 382 L C 0.901 177.727 176.870 -0.073 0.000 1.070 382 L CA 0.286 55.049 54.840 -0.128 0.000 0.820 382 L CB 0.088 41.897 42.059 -0.416 0.000 0.992 382 L HN 0.588 nan 8.230 nan 0.000 0.466 383 R N -0.175 120.298 120.500 -0.045 0.000 2.634 383 R HA 0.671 5.046 4.340 0.058 0.000 0.263 383 R C -2.135 174.207 176.300 0.070 0.000 1.060 383 R CA -0.295 55.780 56.100 -0.041 0.000 0.898 383 R CB 1.918 32.121 30.300 -0.161 0.000 1.253 383 R HN -0.077 nan 8.270 nan 0.000 0.461 384 A N 1.716 124.544 122.820 0.013 0.000 2.515 384 A HA 0.908 5.263 4.320 0.058 0.000 0.298 384 A C -1.670 175.907 177.584 -0.012 0.000 1.059 384 A CA -0.208 51.832 52.037 0.005 0.000 0.698 384 A CB 2.068 21.034 19.000 -0.056 0.000 1.289 384 A HN 0.928 nan 8.150 nan 0.000 0.404 385 A N 0.135 122.936 122.820 -0.031 0.000 2.486 385 A HA 0.960 5.314 4.320 0.058 0.000 0.300 385 A C -0.521 177.000 177.584 -0.106 0.000 1.048 385 A CA 0.060 52.067 52.037 -0.050 0.000 0.696 385 A CB 1.471 20.459 19.000 -0.020 0.000 1.278 385 A HN 2.573 nan 8.150 nan 0.000 0.405 386 A N 0.941 123.709 122.820 -0.086 0.000 2.455 386 A HA 0.754 5.109 4.320 0.058 0.000 0.300 386 A C -1.397 176.136 177.584 -0.085 0.000 1.040 386 A CA -0.476 51.502 52.037 -0.099 0.000 0.697 386 A CB 1.572 20.527 19.000 -0.076 0.000 1.265 386 A HN 1.548 nan 8.150 nan 0.000 0.407 387 V N 1.119 120.980 119.914 -0.088 0.000 2.686 387 V HA 0.916 5.071 4.120 0.058 0.000 0.306 387 V C 0.388 176.450 176.094 -0.053 0.000 1.065 387 V CA 0.409 62.624 62.300 -0.142 0.000 0.894 387 V CB 1.769 33.521 31.823 -0.118 0.000 1.004 387 V HN 1.864 nan 8.190 nan 0.000 0.424 388 G N 3.122 111.872 108.800 -0.084 0.000 2.368 388 G HA2 0.331 4.326 3.960 0.058 0.000 0.293 388 G HA3 0.331 4.326 3.960 0.058 0.000 0.293 388 G C -0.335 174.444 174.900 -0.202 0.000 1.467 388 G CA -0.630 44.447 45.100 -0.039 0.000 0.804 388 G HN 0.504 nan 8.290 nan 0.000 0.535 389 K N -0.690 119.482 120.400 -0.379 0.000 2.288 389 K HA 0.068 4.422 4.320 0.058 0.000 0.201 389 K C 0.701 177.183 176.600 -0.197 0.000 1.048 389 K CA 1.090 57.123 56.287 -0.424 0.000 0.956 389 K CB 0.399 32.612 32.500 -0.479 0.000 0.746 389 K HN 0.546 nan 8.250 nan 0.000 0.461 390 E N -1.266 118.850 120.200 -0.139 0.000 2.331 390 E HA 0.277 4.662 4.350 0.058 0.000 0.275 390 E C -0.266 176.307 176.600 -0.046 0.000 0.895 390 E CA -0.101 56.259 56.400 -0.067 0.000 0.753 390 E CB 1.709 31.388 29.700 -0.036 0.000 1.216 390 E HN 0.131 nan 8.360 nan 0.000 0.434 391 G N 2.387 111.178 108.800 -0.014 0.000 2.179 391 G HA2 -0.391 3.604 3.960 0.058 0.000 0.260 391 G HA3 -0.391 3.604 3.960 0.058 0.000 0.260 391 G C 0.926 175.814 174.900 -0.020 0.000 0.977 391 G CA 0.669 45.767 45.100 -0.002 0.000 0.641 391 G HN 0.808 nan 8.290 nan 0.000 0.533 392 A N 1.229 124.026 122.820 -0.039 0.000 1.898 392 A HA 0.094 4.449 4.320 0.058 0.000 0.216 392 A C 2.174 179.733 177.584 -0.042 0.000 1.181 392 A CA 2.267 54.275 52.037 -0.048 0.000 0.620 392 A CB -0.438 18.521 19.000 -0.067 0.000 0.819 392 A HN 0.789 nan 8.150 nan 0.000 0.442 393 D N 0.329 120.711 120.400 -0.031 0.000 2.117 393 D HA -0.237 4.438 4.640 0.058 0.000 0.197 393 D C 1.771 178.050 176.300 -0.035 0.000 0.987 393 D CA 1.681 55.663 54.000 -0.031 0.000 0.829 393 D CB -0.575 40.213 40.800 -0.019 0.000 0.961 393 D HN 0.559 nan 8.370 nan 0.000 0.460 394 K N 0.331 120.719 120.400 -0.020 0.000 2.057 394 K HA -0.122 4.233 4.320 0.058 0.000 0.207 394 K C 2.224 178.798 176.600 -0.044 0.000 1.049 394 K CA 0.828 57.107 56.287 -0.014 0.000 0.931 394 K CB 0.195 32.709 32.500 0.024 0.000 0.714 394 K HN -0.134 nan 8.250 nan 0.000 0.440 395 R N 0.647 121.117 120.500 -0.050 0.000 2.092 395 R HA -0.015 4.359 4.340 0.058 0.000 0.231 395 R C 2.203 178.430 176.300 -0.121 0.000 1.119 395 R CA 0.828 56.875 56.100 -0.088 0.000 0.970 395 R CB -0.692 29.567 30.300 -0.069 0.000 0.864 395 R HN 0.310 nan 8.270 nan 0.000 0.440 396 I N 1.289 121.801 120.570 -0.098 0.000 2.439 396 I HA -0.173 4.032 4.170 0.058 0.000 0.251 396 I C 1.299 177.340 176.117 -0.127 0.000 1.139 396 I CA 1.167 62.402 61.300 -0.109 0.000 1.438 396 I CB -0.889 37.058 38.000 -0.088 0.000 1.085 396 I HN 0.034 nan 8.210 nan 0.000 0.427 397 D N 0.619 120.951 120.400 -0.113 0.000 2.144 397 D HA -0.098 4.577 4.640 0.058 0.000 0.200 397 D C 2.433 178.648 176.300 -0.142 0.000 0.978 397 D CA 0.833 54.761 54.000 -0.120 0.000 0.833 397 D CB 0.038 40.787 40.800 -0.086 0.000 0.961 397 D HN 0.077 nan 8.370 nan 0.000 0.470 398 V N 0.820 120.634 119.914 -0.167 0.000 2.343 398 V HA -0.192 3.962 4.120 0.058 0.000 0.247 398 V C 2.537 178.471 176.094 -0.266 0.000 1.051 398 V CA 1.088 63.239 62.300 -0.250 0.000 1.036 398 V CB -0.331 31.236 31.823 -0.427 0.000 0.654 398 V HN 0.215 nan 8.190 nan 0.000 0.451 399 L N -0.351 120.730 121.223 -0.237 0.000 2.156 399 L HA -0.114 4.261 4.340 0.058 0.000 0.208 399 L C 2.678 179.436 176.870 -0.186 0.000 1.095 399 L CA 1.500 56.215 54.840 -0.209 0.000 0.770 399 L CB -0.573 41.381 42.059 -0.175 0.000 0.914 399 L HN 0.380 nan 8.230 nan 0.000 0.439 400 S N 0.166 115.757 115.700 -0.183 0.000 2.368 400 S HA -0.262 4.243 4.470 0.058 0.000 0.225 400 S C 2.019 176.514 174.600 -0.175 0.000 1.030 400 S CA 1.693 59.776 58.200 -0.195 0.000 0.999 400 S CB -0.140 62.936 63.200 -0.207 0.000 0.844 400 S HN 0.325 nan 8.310 nan 0.000 0.459 401 M N 1.846 121.354 119.600 -0.153 0.000 2.159 401 M HA 0.138 4.653 4.480 0.058 0.000 0.263 401 M C 1.916 178.152 176.300 -0.108 0.000 1.063 401 M CA 1.680 56.911 55.300 -0.116 0.000 1.110 401 M CB -0.988 31.555 32.600 -0.094 0.000 1.374 401 M HN 0.334 nan 8.290 nan 0.000 0.411 402 A N -0.148 122.591 122.820 -0.134 0.000 1.898 402 A HA -0.140 4.215 4.320 0.058 0.000 0.216 402 A C 2.171 179.695 177.584 -0.099 0.000 1.181 402 A CA 1.984 53.952 52.037 -0.115 0.000 0.620 402 A CB -0.677 18.235 19.000 -0.146 0.000 0.819 402 A HN 0.610 nan 8.150 nan 0.000 0.442 403 M N -1.319 118.203 119.600 -0.129 0.000 2.229 403 M HA -0.060 4.455 4.480 0.058 0.000 0.264 403 M C 2.351 178.591 176.300 -0.100 0.000 1.063 403 M CA 1.624 56.844 55.300 -0.133 0.000 1.114 403 M CB -0.350 32.103 32.600 -0.245 0.000 1.387 403 M HN 0.573 nan 8.290 nan 0.000 0.420 404 M N 0.453 119.989 119.600 -0.107 0.000 2.260 404 M HA -0.214 4.301 4.480 0.058 0.000 0.261 404 M C 0.378 176.656 176.300 -0.037 0.000 1.066 404 M CA 1.567 56.822 55.300 -0.075 0.000 1.082 404 M CB -0.055 32.499 32.600 -0.076 0.000 1.388 404 M HN 0.223 nan 8.290 nan 0.000 0.419 405 N N 0.691 119.369 118.700 -0.036 0.000 2.273 405 N HA 0.075 4.850 4.740 0.058 0.000 0.231 405 N C -0.525 174.980 175.510 -0.010 0.000 1.134 405 N CA 0.078 53.117 53.050 -0.018 0.000 0.856 405 N CB 0.440 38.915 38.487 -0.020 0.000 1.068 405 N HN 0.440 nan 8.380 nan 0.000 0.510 406 Q N 0.284 120.083 119.800 -0.001 0.000 2.408 406 Q HA -0.208 4.167 4.340 0.058 0.000 0.290 406 Q C -0.230 175.768 176.000 -0.004 0.000 1.221 406 Q CA 0.272 56.085 55.803 0.017 0.000 0.895 406 Q CB -1.287 27.470 28.738 0.032 0.000 1.241 406 Q HN 0.387 nan 8.270 nan 0.000 0.494 407 L N 0.673 121.881 121.223 -0.025 0.000 2.499 407 L HA 0.086 4.461 4.340 0.058 0.000 0.281 407 L C 0.986 177.832 176.870 -0.040 0.000 1.234 407 L CA 1.247 56.065 54.840 -0.036 0.000 0.839 407 L CB 0.780 42.808 42.059 -0.053 0.000 1.104 407 L HN 0.251 nan 8.230 nan 0.000 0.500 408 T N 0.814 115.336 114.554 -0.052 0.000 2.902 408 T HA 0.235 4.620 4.350 0.058 0.000 0.280 408 T C 1.025 175.658 174.700 -0.112 0.000 0.992 408 T CA -0.137 61.919 62.100 -0.074 0.000 1.015 408 T CB 1.308 70.126 68.868 -0.084 0.000 1.044 408 T HN 0.506 nan 8.240 nan 0.000 0.520 409 V N 0.951 120.765 119.914 -0.167 0.000 2.407 409 V HA -0.146 4.009 4.120 0.058 0.000 0.248 409 V C 1.986 177.955 176.094 -0.208 0.000 1.055 409 V CA 2.226 64.404 62.300 -0.205 0.000 1.049 409 V CB -0.887 30.720 31.823 -0.359 0.000 0.662 409 V HN 0.932 nan 8.190 nan 0.000 0.455 410 D N -0.331 119.937 120.400 -0.221 0.000 2.178 410 D HA -0.188 4.487 4.640 0.058 0.000 0.201 410 D C 1.899 178.108 176.300 -0.152 0.000 0.980 410 D CA 1.488 55.378 54.000 -0.182 0.000 0.842 410 D CB -0.115 40.593 40.800 -0.155 0.000 0.948 410 D HN 0.634 nan 8.370 nan 0.000 0.472 411 E N 0.446 120.574 120.200 -0.120 0.000 2.472 411 E HA -0.029 4.356 4.350 0.058 0.000 0.200 411 E C 2.080 178.630 176.600 -0.084 0.000 1.046 411 E CA -0.085 56.261 56.400 -0.089 0.000 0.871 411 E CB 0.014 29.678 29.700 -0.060 0.000 0.806 411 E HN 0.311 nan 8.360 nan 0.000 0.533 412 L N 0.814 121.971 121.223 -0.110 0.000 2.275 412 L HA -0.134 4.241 4.340 0.058 0.000 0.215 412 L C 2.603 179.411 176.870 -0.103 0.000 1.119 412 L CA 1.325 56.115 54.840 -0.083 0.000 0.790 412 L CB -0.829 41.167 42.059 -0.105 0.000 0.919 412 L HN 0.303 nan 8.230 nan 0.000 0.443 413 T N -3.540 110.863 114.554 -0.252 0.000 2.962 413 T HA -0.170 4.215 4.350 0.058 0.000 0.270 413 T C 1.401 175.986 174.700 -0.193 0.000 1.088 413 T CA 1.026 62.850 62.100 -0.461 0.000 1.127 413 T CB -0.187 68.258 68.868 -0.705 0.000 0.883 413 T HN 0.437 nan 8.240 nan 0.000 0.493 414 E N 0.151 120.303 120.200 -0.080 0.000 2.478 414 E HA 0.219 4.604 4.350 0.058 0.000 0.194 414 E C 0.030 176.655 176.600 0.042 0.000 1.045 414 E CA -0.513 55.877 56.400 -0.017 0.000 0.868 414 E CB -0.021 29.671 29.700 -0.013 0.000 0.885 414 E HN 0.584 nan 8.360 nan 0.000 0.505 415 F N 2.875 122.785 119.950 -0.067 0.000 2.578 415 F HA -0.003 4.561 4.527 0.062 0.000 0.381 415 F C 0.312 176.101 175.800 -0.017 0.000 1.069 415 F CA -0.406 57.569 58.000 -0.041 0.000 1.231 415 F CB 0.445 39.418 39.000 -0.046 0.000 1.086 415 F HN -0.221 nan 8.300 nan 0.000 0.564 416 E N 6.817 126.635 120.200 -0.635 0.000 2.028 416 E HA 0.327 4.712 4.350 0.058 0.000 0.266 416 E C -1.010 175.036 176.600 -0.924 0.000 0.962 416 E CA -0.654 55.403 56.400 -0.572 0.000 0.784 416 E CB 0.965 30.515 29.700 -0.251 0.000 1.114 416 E HN 0.650 nan 8.360 nan 0.000 0.414 417 V N 3.501 122.850 119.914 -0.942 0.000 3.003 417 V HA 0.418 4.573 4.120 0.058 0.000 0.305 417 V C -0.085 175.885 176.094 -0.208 0.000 1.078 417 V CA 0.002 61.928 62.300 -0.623 0.000 1.083 417 V CB 1.293 32.979 31.823 -0.229 0.000 1.039 417 V HN 0.775 nan 8.190 nan 0.000 0.481 418 A N 5.837 128.604 122.820 -0.088 0.000 2.343 418 A HA 0.483 4.837 4.320 0.058 0.000 0.305 418 A C -0.898 176.701 177.584 0.025 0.000 1.308 418 A CA -0.178 51.822 52.037 -0.061 0.000 0.949 418 A CB -0.324 18.605 19.000 -0.119 0.000 1.148 418 A HN 0.952 nan 8.150 nan 0.000 0.545 419 Y N 2.686 122.963 120.300 -0.039 0.000 2.335 419 Y HA 0.614 5.199 4.550 0.057 0.000 0.338 419 Y C -0.135 175.801 175.900 0.061 0.000 0.977 419 Y CA -0.481 57.638 58.100 0.033 0.000 1.114 419 Y CB 1.320 39.799 38.460 0.032 0.000 1.182 419 Y HN 0.926 nan 8.280 nan 0.000 0.463 420 A N 6.580 128.848 122.820 -0.920 0.000 2.606 420 A HA 0.556 4.911 4.320 0.058 0.000 0.293 420 A C -2.565 174.490 177.584 -0.882 0.000 1.082 420 A CA -1.760 49.780 52.037 -0.827 0.000 0.685 420 A CB 1.319 20.215 19.000 -0.173 0.000 1.284 420 A HN 0.496 nan 8.150 nan 0.000 0.408 421 P HA -0.131 nan 4.420 nan 0.000 0.216 421 P C -1.597 175.279 177.300 -0.707 0.000 1.154 421 P CA 1.980 64.822 63.100 -0.431 0.000 0.865 421 P CB -0.567 31.054 31.700 -0.133 0.000 0.789 422 P HA -0.063 nan 4.420 nan 0.000 0.237 422 P C 0.467 177.102 177.300 -1.108 0.000 1.178 422 P CA 1.235 63.368 63.100 -1.611 0.000 0.766 422 P CB -0.335 30.288 31.700 -1.796 0.000 0.876 423 Y N -1.865 118.273 120.300 -0.269 0.000 2.589 423 Y HA 0.205 4.790 4.550 0.058 0.000 0.271 423 Y C 1.510 177.451 175.900 0.068 0.000 1.107 423 Y CA 0.288 58.343 58.100 -0.076 0.000 1.273 423 Y CB 0.438 38.831 38.460 -0.111 0.000 1.266 423 Y HN -0.044 nan 8.280 nan 0.000 0.504 424 S N -1.872 114.010 115.700 0.304 0.000 3.047 424 S HA 0.406 4.910 4.470 0.058 0.000 0.308 424 S C -1.453 173.524 174.600 0.628 0.000 1.245 424 S CA -0.983 57.422 58.200 0.342 0.000 1.109 424 S CB 1.757 65.151 63.200 0.324 0.000 1.417 424 S HN 0.174 nan 8.310 nan 0.000 0.555 425 H N -0.058 119.189 119.070 0.295 0.000 2.928 425 H HA 0.403 4.994 4.556 0.059 0.000 0.371 425 H C -2.293 172.888 175.328 -0.245 0.000 1.186 425 H CA -2.314 53.750 56.048 0.027 0.000 1.134 425 H CB 2.272 32.033 29.762 -0.002 0.000 1.824 425 H HN 0.296 nan 8.280 nan 0.000 0.554 426 P HA -0.150 nan 4.420 nan 0.000 0.216 426 P C -0.312 176.919 177.300 -0.115 0.000 1.153 426 P CA 1.594 64.422 63.100 -0.453 0.000 0.858 426 P CB 0.316 31.736 31.700 -0.467 0.000 0.789 427 K N 0.422 120.809 120.400 -0.021 0.000 2.347 427 K HA 0.178 4.533 4.320 0.058 0.000 0.262 427 K C -0.503 176.181 176.600 0.140 0.000 1.052 427 K CA -0.530 55.816 56.287 0.098 0.000 0.946 427 K CB 0.663 33.225 32.500 0.104 0.000 1.220 427 K HN -0.014 nan 8.250 nan 0.000 0.450 428 D N 1.755 122.243 120.400 0.147 0.000 2.371 428 D HA 0.010 4.685 4.640 0.058 0.000 0.242 428 D C 1.242 177.616 176.300 0.123 0.000 1.218 428 D CA -0.224 53.866 54.000 0.150 0.000 0.945 428 D CB 0.900 41.834 40.800 0.222 0.000 1.137 428 D HN 0.199 nan 8.370 nan 0.000 0.464 429 L N 1.602 122.860 121.223 0.057 0.000 2.043 429 L HA -0.178 4.197 4.340 0.058 0.000 0.212 429 L C 2.268 179.173 176.870 0.059 0.000 1.075 429 L CA 1.386 56.248 54.840 0.037 0.000 0.752 429 L CB -0.479 41.577 42.059 -0.004 0.000 0.891 429 L HN 0.586 nan 8.230 nan 0.000 0.432 430 I N -0.638 119.977 120.570 0.076 0.000 2.226 430 I HA -0.327 3.878 4.170 0.058 0.000 0.245 430 I C 2.021 178.178 176.117 0.067 0.000 1.100 430 I CA 1.629 62.950 61.300 0.034 0.000 1.374 430 I CB -0.409 37.563 38.000 -0.047 0.000 1.057 430 I HN 0.400 nan 8.210 nan 0.000 0.413 431 N N 0.265 119.055 118.700 0.151 0.000 2.120 431 N HA -0.173 4.602 4.740 0.058 0.000 0.188 431 N C 1.814 177.371 175.510 0.079 0.000 1.024 431 N CA 1.147 54.243 53.050 0.077 0.000 0.852 431 N CB -0.084 38.512 38.487 0.182 0.000 1.003 431 N HN 0.175 nan 8.380 nan 0.000 0.424 432 M N 0.513 120.225 119.600 0.186 0.000 2.213 432 M HA -0.067 4.448 4.480 0.058 0.000 0.263 432 M C 1.793 178.167 176.300 0.123 0.000 1.062 432 M CA 0.934 56.367 55.300 0.222 0.000 1.105 432 M CB -0.785 31.905 32.600 0.150 0.000 1.385 432 M HN 0.205 nan 8.290 nan 0.000 0.417 433 I N -0.035 120.565 120.570 0.051 0.000 2.208 433 I HA -0.189 4.015 4.170 0.058 0.000 0.245 433 I C 2.527 178.634 176.117 -0.017 0.000 1.097 433 I CA 1.665 62.975 61.300 0.017 0.000 1.363 433 I CB -1.927 36.065 38.000 -0.013 0.000 1.051 433 I HN 0.263 nan 8.210 nan 0.000 0.413 434 G N -0.328 108.420 108.800 -0.085 0.000 2.421 434 G HA2 -0.266 3.729 3.960 0.058 0.000 0.216 434 G HA3 -0.266 3.729 3.960 0.058 0.000 0.216 434 G C 1.692 176.498 174.900 -0.157 0.000 1.171 434 G CA 0.478 45.469 45.100 -0.183 0.000 0.775 434 G HN 0.344 nan 8.290 nan 0.000 0.543 435 Y N 0.661 120.960 120.300 -0.002 0.000 2.352 435 Y HA 0.037 4.625 4.550 0.062 0.000 0.292 435 Y C 2.658 178.559 175.900 0.001 0.000 1.136 435 Y CA 1.074 59.174 58.100 -0.001 0.000 1.227 435 Y CB 0.190 38.654 38.460 0.006 0.000 0.991 435 Y HN 0.109 nan 8.280 nan 0.000 0.545 436 K N -0.263 120.224 120.400 0.144 0.000 2.444 436 K HA 0.176 4.531 4.320 0.058 0.000 0.193 436 K C 1.534 178.177 176.600 0.072 0.000 1.024 436 K CA 0.417 56.763 56.287 0.097 0.000 1.077 436 K CB 0.252 32.803 32.500 0.084 0.000 0.833 436 K HN 0.160 nan 8.250 nan 0.000 0.517 437 A N 1.186 124.028 122.820 0.038 0.000 2.251 437 A HA 0.050 4.405 4.320 0.058 0.000 0.209 437 A C 0.425 178.018 177.584 0.016 0.000 1.187 437 A CA 0.358 52.406 52.037 0.017 0.000 0.823 437 A CB 0.089 19.008 19.000 -0.135 0.000 0.846 437 A HN 0.071 nan 8.150 nan 0.000 0.486 438 K N 0.000 120.419 120.400 0.031 0.000 2.780 438 K HA 0.000 4.355 4.320 0.058 0.000 0.191 438 K CA 0.000 56.306 56.287 0.031 0.000 0.838 438 K CB 0.000 32.516 32.500 0.027 0.000 1.064 438 K HN 0.000 nan 8.250 nan 0.000 0.543