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 3gvd_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSSEELEQVW SNIKSEARAL AECEPMLASF FHATLLKHEN LGSALSYILA DATA SEQUENCE NKLANPIMPA IAIREVVEEA YRSDAHMIVS AARDILAVRL RDPAVDKYST DATA SEQUENCE PLLYLKGFHA LQAYRIGHWL WAQDRKALAI YLQNQVSVAF GVDIHPAATI DATA SEQUENCE GCGIMLDHAT GIVIGETAVV ENDVSILQSV TLGGTGKTSG DRHPKIREGV DATA SEQUENCE MIGAGAKILG NIEVGRGAKI GAGSVVLQSV PAHTTAAGVP ARIVGKPESD DATA SEQUENCE KPSLDMDQHF NG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 S N 2.616 118.312 115.700 -0.007 0.000 2.650 2 S HA 0.261 4.732 4.470 0.003 0.000 0.251 2 S C 0.669 175.256 174.600 -0.022 0.000 1.325 2 S CA 0.625 58.820 58.200 -0.007 0.000 0.967 2 S CB 0.857 64.054 63.200 -0.005 0.000 1.000 2 S HN 0.757 nan 8.310 nan 0.000 0.584 3 S N -0.166 115.523 115.700 -0.019 0.000 2.388 3 S HA 0.043 4.515 4.470 0.003 0.000 0.223 3 S C 1.821 176.405 174.600 -0.026 0.000 1.034 3 S CA 0.707 58.891 58.200 -0.027 0.000 0.963 3 S CB -0.549 62.638 63.200 -0.021 0.000 0.827 3 S HN 0.808 nan 8.310 nan 0.000 0.481 4 E N 0.895 121.084 120.200 -0.018 0.000 2.274 4 E HA -0.110 4.241 4.350 0.003 0.000 0.194 4 E C 1.476 178.064 176.600 -0.021 0.000 0.996 4 E CA 0.690 57.081 56.400 -0.016 0.000 0.840 4 E CB 0.114 29.807 29.700 -0.012 0.000 0.772 4 E HN 0.535 nan 8.360 nan 0.000 0.491 5 E N 0.145 120.329 120.200 -0.025 0.000 2.190 5 E HA -0.039 4.312 4.350 0.003 0.000 0.191 5 E C 2.136 178.710 176.600 -0.043 0.000 0.978 5 E CA 0.090 56.470 56.400 -0.033 0.000 0.839 5 E CB 0.141 29.824 29.700 -0.027 0.000 0.787 5 E HN 0.240 nan 8.360 nan 0.000 0.473 6 L N 1.183 122.381 121.223 -0.043 0.000 2.013 6 L HA -0.266 4.076 4.340 0.003 0.000 0.212 6 L C 2.054 178.918 176.870 -0.009 0.000 1.073 6 L CA 1.629 56.441 54.840 -0.046 0.000 0.753 6 L CB -0.254 41.762 42.059 -0.071 0.000 0.890 6 L HN 0.196 nan 8.230 nan 0.000 0.432 7 E N -1.072 119.130 120.200 0.002 0.000 2.268 7 E HA -0.256 4.096 4.350 0.003 0.000 0.195 7 E C 2.012 178.638 176.600 0.043 0.000 0.995 7 E CA 0.606 57.039 56.400 0.054 0.000 0.836 7 E CB 0.090 29.810 29.700 0.032 0.000 0.763 7 E HN 0.300 nan 8.360 nan 0.000 0.491 8 Q N 0.191 119.976 119.800 -0.024 0.000 2.212 8 Q HA -0.032 4.309 4.340 0.003 0.000 0.199 8 Q C 1.944 177.847 176.000 -0.161 0.000 0.950 8 Q CA 0.713 56.469 55.803 -0.079 0.000 0.863 8 Q CB 0.074 28.762 28.738 -0.084 0.000 0.944 8 Q HN 0.113 nan 8.270 nan 0.000 0.465 9 V N -0.065 119.749 119.914 -0.166 0.000 2.307 9 V HA -0.224 3.898 4.120 0.003 0.000 0.245 9 V C 1.847 177.868 176.094 -0.123 0.000 1.045 9 V CA 1.887 64.015 62.300 -0.288 0.000 1.024 9 V CB -0.676 31.026 31.823 -0.202 0.000 0.651 9 V HN 0.618 nan 8.190 nan 0.000 0.449 10 W N 1.178 122.368 121.300 -0.184 0.000 2.333 10 W HA -0.283 4.378 4.660 0.002 0.000 0.316 10 W C 2.690 179.136 176.519 -0.122 0.000 1.215 10 W CA 2.101 59.367 57.345 -0.132 0.000 1.278 10 W CB -0.220 29.179 29.460 -0.102 0.000 1.154 10 W HN 0.488 nan 8.180 nan 0.000 0.486 11 S N 0.342 115.918 115.700 -0.205 0.000 2.423 11 S HA -0.190 4.282 4.470 0.003 0.000 0.231 11 S C 1.466 175.891 174.600 -0.292 0.000 1.014 11 S CA 1.169 59.185 58.200 -0.306 0.000 0.965 11 S CB -0.793 62.323 63.200 -0.139 0.000 0.785 11 S HN 0.276 nan 8.310 nan 0.000 0.495 12 N N 1.904 120.448 118.700 -0.261 0.000 2.142 12 N HA 0.090 4.832 4.740 0.003 0.000 0.186 12 N C 1.670 177.055 175.510 -0.210 0.000 1.023 12 N CA 1.305 54.220 53.050 -0.224 0.000 0.852 12 N CB -0.438 37.849 38.487 -0.332 0.000 0.998 12 N HN 0.449 nan 8.380 nan 0.000 0.424 13 I N 1.623 122.023 120.570 -0.284 0.000 2.142 13 I HA -0.247 3.925 4.170 0.003 0.000 0.240 13 I C 2.196 178.048 176.117 -0.442 0.000 1.078 13 I CA 1.201 62.322 61.300 -0.300 0.000 1.343 13 I CB -0.090 37.729 38.000 -0.301 0.000 1.046 13 I HN 0.048 nan 8.210 nan 0.000 0.405 14 K N -0.027 119.964 120.400 -0.682 0.000 2.097 14 K HA -0.185 4.137 4.320 0.003 0.000 0.206 14 K C 2.332 178.718 176.600 -0.357 0.000 1.049 14 K CA 1.717 57.636 56.287 -0.614 0.000 0.933 14 K CB -0.301 31.764 32.500 -0.724 0.000 0.717 14 K HN 0.256 nan 8.250 nan 0.000 0.442 15 S N 1.112 116.637 115.700 -0.292 0.000 2.402 15 S HA -0.138 4.333 4.470 0.003 0.000 0.229 15 S C 1.718 176.213 174.600 -0.175 0.000 1.021 15 S CA 1.112 59.195 58.200 -0.194 0.000 0.974 15 S CB 0.003 63.113 63.200 -0.149 0.000 0.800 15 S HN 0.256 nan 8.310 nan 0.000 0.484 16 E N 0.795 120.883 120.200 -0.187 0.000 2.072 16 E HA -0.034 4.317 4.350 0.003 0.000 0.191 16 E C 2.426 178.871 176.600 -0.259 0.000 0.985 16 E CA 1.017 57.310 56.400 -0.179 0.000 0.801 16 E CB -0.334 29.280 29.700 -0.142 0.000 0.750 16 E HN 0.653 nan 8.360 nan 0.000 0.452 17 A N 1.304 123.943 122.820 -0.302 0.000 1.972 17 A HA -0.184 4.138 4.320 0.003 0.000 0.219 17 A C 2.028 179.433 177.584 -0.299 0.000 1.169 17 A CA 1.180 52.990 52.037 -0.377 0.000 0.635 17 A CB -0.325 18.499 19.000 -0.293 0.000 0.810 17 A HN 0.067 nan 8.150 nan 0.000 0.446 18 R N -0.732 119.647 120.500 -0.201 0.000 2.075 18 R HA -0.033 4.309 4.340 0.003 0.000 0.232 18 R C 2.500 178.730 176.300 -0.118 0.000 1.126 18 R CA 1.101 57.129 56.100 -0.121 0.000 0.963 18 R CB -0.390 29.852 30.300 -0.097 0.000 0.858 18 R HN 0.509 nan 8.270 nan 0.000 0.435 19 A N 1.153 123.887 122.820 -0.144 0.000 1.902 19 A HA -0.132 4.190 4.320 0.003 0.000 0.217 19 A C 2.137 179.633 177.584 -0.147 0.000 1.181 19 A CA 1.135 53.101 52.037 -0.118 0.000 0.623 19 A CB -0.498 18.438 19.000 -0.107 0.000 0.818 19 A HN 0.173 nan 8.150 nan 0.000 0.443 20 L N -0.879 120.161 121.223 -0.305 0.000 2.017 20 L HA -0.190 4.151 4.340 0.003 0.000 0.208 20 L C 3.094 179.849 176.870 -0.191 0.000 1.073 20 L CA 1.158 55.715 54.840 -0.472 0.000 0.745 20 L CB -0.595 40.700 42.059 -1.274 0.000 0.894 20 L HN 0.431 nan 8.230 nan 0.000 0.432 21 A N -0.848 121.915 122.820 -0.095 0.000 1.972 21 A HA -0.185 4.137 4.320 0.003 0.000 0.219 21 A C 2.253 179.937 177.584 0.167 0.000 1.169 21 A CA 1.316 53.532 52.037 0.298 0.000 0.635 21 A CB -0.333 18.836 19.000 0.282 0.000 0.810 21 A HN 0.338 nan 8.150 nan 0.000 0.446 22 E N -0.954 119.285 120.200 0.065 0.000 2.152 22 E HA -0.137 4.214 4.350 0.003 0.000 0.192 22 E C 1.953 178.588 176.600 0.058 0.000 0.983 22 E CA 0.930 57.359 56.400 0.048 0.000 0.818 22 E CB -0.228 29.479 29.700 0.012 0.000 0.758 22 E HN 0.595 nan 8.360 nan 0.000 0.467 23 C N 0.652 119.989 119.300 0.061 0.000 2.485 23 C HA -0.005 4.456 4.460 0.003 0.000 0.278 23 C C 0.903 175.962 174.990 0.116 0.000 1.356 23 C CA 0.095 59.154 59.018 0.067 0.000 1.747 23 C CB -0.153 27.611 27.740 0.040 0.000 2.001 23 C HN 0.126 nan 8.230 nan 0.000 0.501 24 E N -0.261 120.059 120.200 0.200 0.000 2.402 24 E HA 0.344 4.696 4.350 0.003 0.000 0.244 24 E C -2.050 174.674 176.600 0.206 0.000 0.945 24 E CA -2.013 54.517 56.400 0.218 0.000 0.774 24 E CB 1.075 30.955 29.700 0.301 0.000 1.296 24 E HN 0.110 nan 8.360 nan 0.000 0.414 25 P HA -0.039 nan 4.420 nan 0.000 0.222 25 P C 1.080 178.422 177.300 0.071 0.000 1.147 25 P CA 0.989 64.146 63.100 0.094 0.000 0.790 25 P CB 0.168 31.905 31.700 0.062 0.000 0.780 26 M N -1.755 117.881 119.600 0.061 0.000 2.419 26 M HA 0.009 4.491 4.480 0.003 0.000 0.264 26 M C 1.389 177.686 176.300 -0.004 0.000 1.082 26 M CA 1.268 56.584 55.300 0.026 0.000 1.119 26 M CB -0.184 32.426 32.600 0.015 0.000 1.398 26 M HN -0.047 nan 8.290 nan 0.000 0.453 27 L N -1.419 119.794 121.223 -0.016 0.000 2.616 27 L HA 0.202 4.544 4.340 0.003 0.000 0.229 27 L C 2.500 179.204 176.870 -0.276 0.000 1.110 27 L CA -0.140 54.557 54.840 -0.238 0.000 0.884 27 L CB -0.543 41.224 42.059 -0.487 0.000 1.115 27 L HN 0.176 nan 8.230 nan 0.000 0.481 28 A N 0.611 123.471 122.820 0.066 0.000 1.896 28 A HA -0.279 4.043 4.320 0.003 0.000 0.220 28 A C 2.491 180.177 177.584 0.171 0.000 1.206 28 A CA 2.656 54.827 52.037 0.222 0.000 0.647 28 A CB -0.676 18.417 19.000 0.155 0.000 0.828 28 A HN 0.393 nan 8.150 nan 0.000 0.455 29 S N -1.355 114.407 115.700 0.103 0.000 2.383 29 S HA -0.072 4.399 4.470 0.003 0.000 0.227 29 S C 1.608 176.312 174.600 0.174 0.000 1.026 29 S CA 1.195 59.474 58.200 0.131 0.000 0.981 29 S CB -0.513 62.743 63.200 0.093 0.000 0.818 29 S HN 0.623 nan 8.310 nan 0.000 0.472 30 F N 2.651 122.567 119.950 -0.056 0.000 2.043 30 F HA -0.171 4.358 4.527 0.002 0.000 0.297 30 F C 1.674 177.483 175.800 0.016 0.000 1.121 30 F CA 1.245 59.201 58.000 -0.073 0.000 1.199 30 F CB -0.878 37.981 39.000 -0.234 0.000 0.968 30 F HN 0.122 nan 8.300 nan 0.000 0.478 31 F N 0.300 120.171 119.950 -0.133 0.000 2.091 31 F HA -0.208 4.321 4.527 0.004 0.000 0.299 31 F C 2.677 178.380 175.800 -0.161 0.000 1.103 31 F CA 1.978 59.831 58.000 -0.245 0.000 1.228 31 F CB -1.738 37.227 39.000 -0.057 0.000 0.984 31 F HN 0.222 nan 8.300 nan 0.000 0.477 32 H N -0.249 118.863 119.070 0.071 0.000 2.293 32 H HA -0.051 4.506 4.556 0.002 0.000 0.300 32 H C 2.205 177.470 175.328 -0.106 0.000 1.082 32 H CA 1.836 57.878 56.048 -0.011 0.000 1.308 32 H CB -0.367 29.401 29.762 0.010 0.000 1.375 32 H HN 0.111 nan 8.280 nan 0.000 0.495 33 A N -1.360 121.438 122.820 -0.038 0.000 2.019 33 A HA -0.151 4.171 4.320 0.003 0.000 0.219 33 A C 2.475 179.783 177.584 -0.461 0.000 1.164 33 A CA 2.103 54.031 52.037 -0.182 0.000 0.644 33 A CB -0.882 18.158 19.000 0.067 0.000 0.805 33 A HN 0.562 nan 8.150 nan 0.000 0.449 34 T N -1.760 112.633 114.554 -0.267 0.000 3.033 34 T HA 0.268 4.619 4.350 0.003 0.000 0.248 34 T C 1.549 176.335 174.700 0.143 0.000 1.040 34 T CA 0.956 62.968 62.100 -0.146 0.000 1.133 34 T CB -0.154 68.632 68.868 -0.137 0.000 0.895 34 T HN 0.312 nan 8.240 nan 0.000 0.465 35 L N -0.328 120.914 121.223 0.032 0.000 2.670 35 L HA 0.357 4.699 4.340 0.003 0.000 0.177 35 L C 2.371 179.260 176.870 0.033 0.000 1.181 35 L CA 0.170 55.090 54.840 0.134 0.000 0.856 35 L CB -0.577 41.435 42.059 -0.078 0.000 1.205 35 L HN 0.108 nan 8.230 nan 0.000 0.506 36 L N 0.748 121.864 121.223 -0.178 0.000 2.013 36 L HA -0.245 4.097 4.340 0.003 0.000 0.212 36 L C 2.401 179.089 176.870 -0.303 0.000 1.073 36 L CA 1.632 56.325 54.840 -0.245 0.000 0.753 36 L CB -0.666 41.244 42.059 -0.249 0.000 0.890 36 L HN 0.295 nan 8.230 nan 0.000 0.432 37 K N -0.983 119.075 120.400 -0.569 0.000 2.519 37 K HA -0.053 4.269 4.320 0.003 0.000 0.196 37 K C 0.204 176.542 176.600 -0.438 0.000 1.041 37 K CA 0.483 56.428 56.287 -0.571 0.000 0.954 37 K CB -0.157 31.899 32.500 -0.740 0.000 0.774 37 K HN 0.410 nan 8.250 nan 0.000 0.480 38 H N 0.124 119.200 119.070 0.009 0.000 2.533 38 H HA 0.203 4.761 4.556 0.003 0.000 0.343 38 H C 0.352 175.841 175.328 0.267 0.000 1.160 38 H CA -0.324 55.784 56.048 0.099 0.000 1.218 38 H CB 1.565 31.384 29.762 0.095 0.000 1.566 38 H HN -0.032 nan 8.280 nan 0.000 0.522 39 E N 1.337 121.678 120.200 0.236 0.000 2.569 39 E HA 0.066 4.417 4.350 0.003 0.000 0.205 39 E C -0.595 175.965 176.600 -0.067 0.000 1.006 39 E CA -0.252 56.285 56.400 0.228 0.000 0.985 39 E CB 0.202 29.963 29.700 0.101 0.000 1.060 39 E HN 0.680 nan 8.360 nan 0.000 0.460 40 N N -1.873 116.420 118.700 -0.678 0.000 4.104 40 N HA -0.065 4.676 4.740 0.003 0.000 0.214 40 N C -0.061 174.422 175.510 -1.711 0.000 1.270 40 N CA -0.565 51.699 53.050 -1.310 0.000 0.894 40 N CB 0.200 38.352 38.487 -0.559 0.000 1.495 40 N HN -0.116 nan 8.380 nan 0.000 0.506 41 L N 0.889 121.269 121.223 -1.406 0.000 2.046 41 L HA 0.240 4.582 4.340 0.003 0.000 0.208 41 L C 2.063 178.588 176.870 -0.575 0.000 1.077 41 L CA 2.692 56.978 54.840 -0.924 0.000 0.747 41 L CB -1.018 40.802 42.059 -0.399 0.000 0.896 41 L HN 0.932 nan 8.230 nan 0.000 0.432 42 G N -1.911 106.579 108.800 -0.516 0.000 2.442 42 G HA2 -0.250 3.711 3.960 0.003 0.000 0.219 42 G HA3 -0.250 3.711 3.960 0.003 0.000 0.219 42 G C 1.627 176.406 174.900 -0.201 0.000 1.141 42 G CA 0.925 45.778 45.100 -0.412 0.000 0.763 42 G HN 0.471 nan 8.290 nan 0.000 0.554 43 S N 0.698 116.214 115.700 -0.306 0.000 2.371 43 S HA 0.084 4.556 4.470 0.003 0.000 0.224 43 S C 2.771 177.043 174.600 -0.548 0.000 1.029 43 S CA 1.041 59.058 58.200 -0.305 0.000 0.978 43 S CB -0.255 62.807 63.200 -0.230 0.000 0.833 43 S HN 0.564 nan 8.310 nan 0.000 0.466 44 A N 0.956 123.449 122.820 -0.545 0.000 1.930 44 A HA 0.020 4.342 4.320 0.003 0.000 0.217 44 A C 2.070 179.626 177.584 -0.047 0.000 1.175 44 A CA 1.039 52.872 52.037 -0.340 0.000 0.627 44 A CB -0.564 18.465 19.000 0.048 0.000 0.815 44 A HN 0.400 nan 8.150 nan 0.000 0.443 45 L N 0.593 121.808 121.223 -0.013 0.000 2.005 45 L HA -0.120 4.222 4.340 0.003 0.000 0.207 45 L C 2.916 179.872 176.870 0.143 0.000 1.072 45 L CA 2.630 57.545 54.840 0.124 0.000 0.744 45 L CB -0.690 41.448 42.059 0.131 0.000 0.895 45 L HN 0.517 nan 8.230 nan 0.000 0.433 46 S N -1.785 114.008 115.700 0.155 0.000 2.400 46 S HA -0.308 4.163 4.470 0.003 0.000 0.232 46 S C 2.142 176.776 174.600 0.057 0.000 1.025 46 S CA 1.443 59.691 58.200 0.080 0.000 0.993 46 S CB -1.090 62.138 63.200 0.048 0.000 0.808 46 S HN 0.535 nan 8.310 nan 0.000 0.478 47 Y N 1.975 122.241 120.300 -0.057 0.000 2.109 47 Y HA 0.034 4.586 4.550 0.002 0.000 0.285 47 Y C 2.225 178.149 175.900 0.040 0.000 1.131 47 Y CA 1.754 59.847 58.100 -0.012 0.000 1.121 47 Y CB -0.382 38.054 38.460 -0.040 0.000 0.987 47 Y HN 0.217 nan 8.280 nan 0.000 0.495 48 I N -0.750 119.966 120.570 0.243 0.000 2.208 48 I HA -0.334 3.838 4.170 0.003 0.000 0.245 48 I C 2.069 178.204 176.117 0.030 0.000 1.097 48 I CA 0.991 62.394 61.300 0.172 0.000 1.363 48 I CB -0.479 37.637 38.000 0.194 0.000 1.051 48 I HN 0.276 nan 8.210 nan 0.000 0.413 49 L N 0.876 122.117 121.223 0.031 0.000 2.017 49 L HA -0.144 4.198 4.340 0.003 0.000 0.208 49 L C 2.773 179.638 176.870 -0.008 0.000 1.073 49 L CA 2.143 56.990 54.840 0.011 0.000 0.745 49 L CB -1.440 40.639 42.059 0.034 0.000 0.894 49 L HN 0.195 nan 8.230 nan 0.000 0.432 50 A N -0.490 122.302 122.820 -0.047 0.000 1.917 50 A HA -0.276 4.046 4.320 0.003 0.000 0.219 50 A C 2.133 179.671 177.584 -0.076 0.000 1.182 50 A CA 2.345 54.337 52.037 -0.075 0.000 0.633 50 A CB -0.907 18.018 19.000 -0.125 0.000 0.819 50 A HN 0.635 nan 8.150 nan 0.000 0.448 51 N N -0.880 117.763 118.700 -0.094 0.000 2.250 51 N HA -0.067 4.675 4.740 0.003 0.000 0.181 51 N C 1.669 177.180 175.510 0.002 0.000 1.017 51 N CA 0.875 53.891 53.050 -0.056 0.000 0.866 51 N CB -0.021 38.439 38.487 -0.045 0.000 0.985 51 N HN 0.261 nan 8.380 nan 0.000 0.429 52 K N 0.860 121.278 120.400 0.030 0.000 2.155 52 K HA 0.034 4.356 4.320 0.003 0.000 0.203 52 K C 1.433 178.045 176.600 0.021 0.000 1.052 52 K CA 0.687 57.038 56.287 0.106 0.000 0.948 52 K CB -0.007 32.621 32.500 0.214 0.000 0.728 52 K HN 0.294 nan 8.250 nan 0.000 0.448 53 L N 0.927 122.152 121.223 0.002 0.000 2.592 53 L HA 0.164 4.505 4.340 0.003 0.000 0.227 53 L C 0.780 177.637 176.870 -0.022 0.000 1.127 53 L CA -0.441 54.374 54.840 -0.042 0.000 0.884 53 L CB -0.111 41.955 42.059 0.012 0.000 1.065 53 L HN -0.081 nan 8.230 nan 0.000 0.457 54 A N 1.087 123.894 122.820 -0.020 0.000 2.483 54 A HA 0.249 4.571 4.320 0.003 0.000 0.238 54 A C 0.110 177.694 177.584 0.001 0.000 1.070 54 A CA 0.315 52.346 52.037 -0.009 0.000 0.770 54 A CB 0.197 19.184 19.000 -0.021 0.000 1.008 54 A HN 0.385 nan 8.150 nan 0.000 0.497 55 N N 1.514 120.229 118.700 0.025 0.000 2.516 55 N HA 0.265 5.007 4.740 0.003 0.000 0.268 55 N C -2.688 172.844 175.510 0.036 0.000 1.096 55 N CA -1.238 51.836 53.050 0.040 0.000 0.954 55 N CB 2.062 40.609 38.487 0.100 0.000 1.676 55 N HN 0.060 nan 8.380 nan 0.000 0.490 56 P HA -0.139 nan 4.420 nan 0.000 0.217 56 P C 1.533 178.841 177.300 0.014 0.000 1.148 56 P CA 0.835 63.943 63.100 0.014 0.000 0.834 56 P CB 0.303 32.011 31.700 0.013 0.000 0.783 57 I N -2.551 118.042 120.570 0.039 0.000 2.394 57 I HA -0.016 4.156 4.170 0.003 0.000 0.251 57 I C 1.023 177.110 176.117 -0.049 0.000 1.136 57 I CA 1.409 62.721 61.300 0.020 0.000 1.425 57 I CB -0.272 37.789 38.000 0.101 0.000 1.079 57 I HN -0.111 nan 8.210 nan 0.000 0.425 58 M N 1.298 120.881 119.600 -0.028 0.000 2.210 58 M HA 0.368 4.850 4.480 0.003 0.000 0.235 58 M C -2.716 173.570 176.300 -0.023 0.000 0.974 58 M CA -1.749 53.505 55.300 -0.075 0.000 1.043 58 M CB 1.485 33.970 32.600 -0.192 0.000 2.331 58 M HN -0.213 nan 8.290 nan 0.000 0.452 59 P HA 0.253 nan 4.420 nan 0.000 0.274 59 P C 0.199 177.480 177.300 -0.032 0.000 1.246 59 P CA -0.004 63.083 63.100 -0.022 0.000 0.795 59 P CB 0.537 32.223 31.700 -0.023 0.000 1.006 60 A N 2.398 125.194 122.820 -0.040 0.000 1.869 60 A HA -0.251 4.070 4.320 0.003 0.000 0.218 60 A C 2.020 179.560 177.584 -0.073 0.000 1.203 60 A CA 2.657 54.654 52.037 -0.067 0.000 0.638 60 A CB -1.980 16.962 19.000 -0.097 0.000 0.831 60 A HN 0.755 nan 8.150 nan 0.000 0.450 61 I N -2.661 117.873 120.570 -0.059 0.000 2.454 61 I HA -0.094 4.078 4.170 0.003 0.000 0.254 61 I C 2.268 178.362 176.117 -0.039 0.000 1.156 61 I CA 1.707 62.980 61.300 -0.045 0.000 1.433 61 I CB -0.349 37.637 38.000 -0.022 0.000 1.082 61 I HN 0.226 nan 8.210 nan 0.000 0.432 62 A N 1.856 124.651 122.820 -0.041 0.000 1.929 62 A HA 0.026 4.347 4.320 0.003 0.000 0.216 62 A C 2.310 179.864 177.584 -0.050 0.000 1.176 62 A CA 1.456 53.467 52.037 -0.043 0.000 0.628 62 A CB -0.769 18.202 19.000 -0.049 0.000 0.816 62 A HN 0.536 nan 8.150 nan 0.000 0.444 63 I N -1.111 119.428 120.570 -0.051 0.000 2.252 63 I HA -0.234 3.938 4.170 0.003 0.000 0.245 63 I C 2.719 178.793 176.117 -0.071 0.000 1.102 63 I CA 1.295 62.564 61.300 -0.051 0.000 1.385 63 I CB -0.379 37.600 38.000 -0.035 0.000 1.064 63 I HN 0.337 nan 8.210 nan 0.000 0.414 64 R N 0.974 121.430 120.500 -0.073 0.000 2.103 64 R HA -0.223 4.119 4.340 0.003 0.000 0.242 64 R C 2.193 178.439 176.300 -0.091 0.000 1.142 64 R CA 1.822 57.875 56.100 -0.078 0.000 0.960 64 R CB -0.136 30.134 30.300 -0.051 0.000 0.858 64 R HN 0.432 nan 8.270 nan 0.000 0.439 65 E N -0.458 119.702 120.200 -0.068 0.000 2.038 65 E HA -0.195 4.157 4.350 0.003 0.000 0.195 65 E C 2.009 178.552 176.600 -0.094 0.000 1.000 65 E CA 1.756 58.116 56.400 -0.066 0.000 0.803 65 E CB -0.063 29.613 29.700 -0.040 0.000 0.750 65 E HN 0.170 nan 8.360 nan 0.000 0.448 66 V N 1.149 121.014 119.914 -0.081 0.000 2.282 66 V HA -0.258 3.864 4.120 0.003 0.000 0.249 66 V C 2.433 178.405 176.094 -0.203 0.000 1.057 66 V CA 1.520 63.775 62.300 -0.075 0.000 1.032 66 V CB -0.581 31.228 31.823 -0.023 0.000 0.645 66 V HN 0.119 nan 8.190 nan 0.000 0.447 67 V N -0.278 119.477 119.914 -0.264 0.000 2.307 67 V HA -0.199 3.922 4.120 0.003 0.000 0.245 67 V C 2.572 178.231 176.094 -0.725 0.000 1.045 67 V CA 1.850 63.845 62.300 -0.508 0.000 1.024 67 V CB -0.650 30.925 31.823 -0.414 0.000 0.651 67 V HN 0.572 nan 8.190 nan 0.000 0.449 68 E N -0.020 119.939 120.200 -0.402 0.000 2.153 68 E HA -0.274 4.077 4.350 0.003 0.000 0.194 68 E C 2.194 178.636 176.600 -0.264 0.000 0.988 68 E CA 1.416 57.663 56.400 -0.256 0.000 0.811 68 E CB -0.114 29.523 29.700 -0.106 0.000 0.746 68 E HN 0.778 nan 8.360 nan 0.000 0.466 69 E N 0.765 120.788 120.200 -0.295 0.000 2.106 69 E HA -0.119 4.233 4.350 0.003 0.000 0.192 69 E C 2.010 178.232 176.600 -0.631 0.000 0.984 69 E CA 0.847 57.072 56.400 -0.291 0.000 0.806 69 E CB 0.022 29.634 29.700 -0.147 0.000 0.750 69 E HN 0.157 nan 8.360 nan 0.000 0.458 70 A N 0.390 122.620 122.820 -0.983 0.000 1.898 70 A HA -0.162 4.160 4.320 0.003 0.000 0.216 70 A C 1.857 178.981 177.584 -0.768 0.000 1.181 70 A CA 1.241 52.334 52.037 -1.574 0.000 0.620 70 A CB -0.780 17.501 19.000 -1.197 0.000 0.819 70 A HN 0.368 nan 8.150 nan 0.000 0.442 71 Y N -0.289 119.731 120.300 -0.466 0.000 2.145 71 Y HA -0.145 4.407 4.550 0.003 0.000 0.286 71 Y C 2.542 178.306 175.900 -0.228 0.000 1.145 71 Y CA 1.233 59.160 58.100 -0.289 0.000 1.148 71 Y CB -1.075 37.259 38.460 -0.210 0.000 0.981 71 Y HN 0.246 nan 8.280 nan 0.000 0.507 72 R N -0.456 120.015 120.500 -0.049 0.000 2.119 72 R HA -0.197 4.145 4.340 0.003 0.000 0.246 72 R C 2.718 178.992 176.300 -0.044 0.000 1.146 72 R CA 1.861 57.932 56.100 -0.048 0.000 0.962 72 R CB -0.584 29.685 30.300 -0.053 0.000 0.863 72 R HN 0.194 nan 8.270 nan 0.000 0.442 73 S N -0.608 115.031 115.700 -0.103 0.000 2.414 73 S HA -0.099 4.373 4.470 0.003 0.000 0.227 73 S C 0.133 174.764 174.600 0.051 0.000 1.022 73 S CA 0.886 59.095 58.200 0.015 0.000 0.958 73 S CB 0.192 63.485 63.200 0.155 0.000 0.797 73 S HN 0.240 nan 8.310 nan 0.000 0.493 74 D N -0.081 120.303 120.400 -0.026 0.000 2.364 74 D HA 0.519 5.160 4.640 0.003 0.000 0.251 74 D C 0.368 176.694 176.300 0.042 0.000 1.282 74 D CA 0.051 54.085 54.000 0.057 0.000 0.927 74 D CB 0.908 41.787 40.800 0.131 0.000 1.267 74 D HN 0.124 nan 8.370 nan 0.000 0.531 75 A N 2.705 125.542 122.820 0.028 0.000 2.070 75 A HA -0.198 4.124 4.320 0.003 0.000 0.220 75 A C 1.865 179.429 177.584 -0.034 0.000 1.159 75 A CA 0.945 52.965 52.037 -0.028 0.000 0.656 75 A CB -0.670 18.306 19.000 -0.039 0.000 0.800 75 A HN 0.737 nan 8.150 nan 0.000 0.453 76 H N -0.453 118.597 119.070 -0.034 0.000 2.489 76 H HA -0.030 4.528 4.556 0.003 0.000 0.293 76 H C 1.770 177.079 175.328 -0.031 0.000 1.066 76 H CA 1.642 57.675 56.048 -0.025 0.000 1.305 76 H CB -0.117 29.652 29.762 0.011 0.000 1.386 76 H HN 0.515 nan 8.280 nan 0.000 0.551 77 M N -0.179 119.461 119.600 0.066 0.000 2.195 77 M HA -0.201 4.280 4.480 0.003 0.000 0.260 77 M C 2.322 178.536 176.300 -0.143 0.000 1.066 77 M CA 1.490 56.806 55.300 0.028 0.000 1.089 77 M CB -0.092 32.580 32.600 0.120 0.000 1.377 77 M HN 0.228 nan 8.290 nan 0.000 0.411 78 I N -1.180 119.209 120.570 -0.303 0.000 2.353 78 I HA -0.205 3.967 4.170 0.003 0.000 0.248 78 I C 2.125 178.086 176.117 -0.260 0.000 1.119 78 I CA 0.752 61.825 61.300 -0.379 0.000 1.417 78 I CB -0.347 37.362 38.000 -0.483 0.000 1.078 78 I HN 0.056 nan 8.210 nan 0.000 0.421 79 V N -0.012 119.712 119.914 -0.317 0.000 2.427 79 V HA -0.233 3.889 4.120 0.003 0.000 0.248 79 V C 2.533 178.468 176.094 -0.264 0.000 1.051 79 V CA 1.838 63.935 62.300 -0.337 0.000 1.048 79 V CB -0.677 30.817 31.823 -0.548 0.000 0.666 79 V HN 0.344 nan 8.190 nan 0.000 0.456 80 S N 0.547 116.088 115.700 -0.265 0.000 2.359 80 S HA -0.272 4.199 4.470 0.003 0.000 0.222 80 S C 2.298 176.915 174.600 0.027 0.000 1.038 80 S CA 1.793 59.965 58.200 -0.046 0.000 1.051 80 S CB -0.668 62.566 63.200 0.058 0.000 0.944 80 S HN 0.673 nan 8.310 nan 0.000 0.433 81 A N 1.450 124.285 122.820 0.025 0.000 1.917 81 A HA -0.045 4.277 4.320 0.003 0.000 0.219 81 A C 2.354 180.060 177.584 0.203 0.000 1.182 81 A CA 2.070 54.204 52.037 0.162 0.000 0.633 81 A CB -1.178 17.889 19.000 0.113 0.000 0.819 81 A HN 0.563 nan 8.150 nan 0.000 0.448 82 A N -0.738 122.116 122.820 0.056 0.000 1.898 82 A HA -0.127 4.194 4.320 0.003 0.000 0.216 82 A C 2.229 179.840 177.584 0.046 0.000 1.181 82 A CA 1.325 53.384 52.037 0.036 0.000 0.620 82 A CB -0.453 18.529 19.000 -0.030 0.000 0.819 82 A HN 0.444 nan 8.150 nan 0.000 0.442 83 R N 0.068 120.586 120.500 0.030 0.000 2.105 83 R HA -0.134 4.207 4.340 0.003 0.000 0.239 83 R C 1.454 177.803 176.300 0.082 0.000 1.135 83 R CA 1.598 57.725 56.100 0.045 0.000 0.967 83 R CB -0.690 29.630 30.300 0.033 0.000 0.861 83 R HN 0.525 nan 8.270 nan 0.000 0.442 84 D N 0.637 121.120 120.400 0.137 0.000 2.117 84 D HA -0.117 4.525 4.640 0.003 0.000 0.197 84 D C 1.996 178.365 176.300 0.116 0.000 0.987 84 D CA 0.874 54.994 54.000 0.199 0.000 0.829 84 D CB -0.257 40.769 40.800 0.377 0.000 0.961 84 D HN 0.102 nan 8.370 nan 0.000 0.460 85 I N 0.829 121.425 120.570 0.043 0.000 2.127 85 I HA -0.271 3.901 4.170 0.003 0.000 0.241 85 I C 2.477 178.593 176.117 -0.002 0.000 1.075 85 I CA 0.930 62.157 61.300 -0.121 0.000 1.334 85 I CB -0.268 37.682 38.000 -0.084 0.000 1.040 85 I HN -0.013 nan 8.210 nan 0.000 0.405 86 L N -0.091 121.181 121.223 0.082 0.000 2.013 86 L HA -0.300 4.042 4.340 0.003 0.000 0.212 86 L C 2.765 179.658 176.870 0.039 0.000 1.073 86 L CA 1.516 56.424 54.840 0.114 0.000 0.753 86 L CB -1.095 41.029 42.059 0.108 0.000 0.890 86 L HN 0.317 nan 8.230 nan 0.000 0.432 87 A N 0.074 122.913 122.820 0.033 0.000 1.873 87 A HA -0.206 4.115 4.320 0.003 0.000 0.218 87 A C 2.347 179.924 177.584 -0.013 0.000 1.193 87 A CA 2.392 54.441 52.037 0.019 0.000 0.629 87 A CB -1.047 17.976 19.000 0.039 0.000 0.826 87 A HN 0.208 nan 8.150 nan 0.000 0.447 88 V N 0.116 120.008 119.914 -0.036 0.000 2.261 88 V HA -0.277 3.845 4.120 0.003 0.000 0.246 88 V C 2.661 178.695 176.094 -0.100 0.000 1.047 88 V CA 2.481 64.736 62.300 -0.075 0.000 1.015 88 V CB -0.943 30.809 31.823 -0.118 0.000 0.642 88 V HN 0.678 nan 8.190 nan 0.000 0.446 89 R N 0.261 120.683 120.500 -0.131 0.000 2.103 89 R HA -0.177 4.165 4.340 0.003 0.000 0.242 89 R C 1.864 178.074 176.300 -0.149 0.000 1.142 89 R CA 1.935 57.911 56.100 -0.206 0.000 0.960 89 R CB -0.783 29.293 30.300 -0.374 0.000 0.858 89 R HN 0.369 nan 8.270 nan 0.000 0.439 90 L N -0.026 121.144 121.223 -0.087 0.000 2.240 90 L HA 0.113 4.454 4.340 0.003 0.000 0.211 90 L C 2.051 178.898 176.870 -0.039 0.000 1.106 90 L CA 1.598 56.406 54.840 -0.053 0.000 0.793 90 L CB -0.471 41.578 42.059 -0.018 0.000 0.927 90 L HN 0.187 nan 8.230 nan 0.000 0.446 91 R N -1.239 119.238 120.500 -0.037 0.000 2.175 91 R HA 0.061 4.402 4.340 0.003 0.000 0.202 91 R C 0.119 176.401 176.300 -0.030 0.000 1.018 91 R CA 0.153 56.239 56.100 -0.023 0.000 1.029 91 R CB 0.201 30.494 30.300 -0.012 0.000 0.959 91 R HN 0.102 nan 8.270 nan 0.000 0.480 92 D N 1.960 122.328 120.400 -0.052 0.000 2.443 92 D HA 0.098 4.740 4.640 0.003 0.000 0.221 92 D C -1.643 174.624 176.300 -0.056 0.000 1.097 92 D CA -2.682 51.284 54.000 -0.058 0.000 0.865 92 D CB 1.396 42.141 40.800 -0.091 0.000 1.034 92 D HN -0.103 nan 8.370 nan 0.000 0.511 93 P HA -0.144 nan 4.420 nan 0.000 0.223 93 P C 0.869 178.150 177.300 -0.032 0.000 1.144 93 P CA 0.600 63.682 63.100 -0.030 0.000 0.783 93 P CB 0.255 31.948 31.700 -0.012 0.000 0.771 94 A N -0.447 122.354 122.820 -0.033 0.000 2.119 94 A HA 0.103 4.425 4.320 0.003 0.000 0.216 94 A C 1.213 178.774 177.584 -0.038 0.000 1.152 94 A CA 0.515 52.537 52.037 -0.025 0.000 0.708 94 A CB -0.382 18.609 19.000 -0.015 0.000 0.805 94 A HN 0.107 nan 8.150 nan 0.000 0.460 95 V N 1.850 121.726 119.914 -0.064 0.000 2.394 95 V HA 0.313 4.434 4.120 0.003 0.000 0.282 95 V C -0.293 175.736 176.094 -0.109 0.000 1.031 95 V CA 0.023 62.274 62.300 -0.080 0.000 0.881 95 V CB 1.498 33.257 31.823 -0.107 0.000 0.982 95 V HN 0.640 nan 8.190 nan 0.000 0.451 96 D N 2.803 123.140 120.400 -0.105 0.000 2.582 96 D HA 0.195 4.836 4.640 0.003 0.000 0.246 96 D C -0.028 176.175 176.300 -0.162 0.000 1.334 96 D CA -0.255 53.666 54.000 -0.131 0.000 0.805 96 D CB 0.393 41.144 40.800 -0.082 0.000 1.087 96 D HN 0.416 nan 8.370 nan 0.000 0.499 97 K N 0.061 120.355 120.400 -0.177 0.000 2.513 97 K HA 0.211 4.532 4.320 0.003 0.000 0.251 97 K C -0.460 176.023 176.600 -0.196 0.000 0.939 97 K CA -0.778 55.410 56.287 -0.165 0.000 0.793 97 K CB 1.801 34.255 32.500 -0.076 0.000 1.241 97 K HN -0.266 nan 8.250 nan 0.000 0.431 98 Y N 0.563 120.803 120.300 -0.102 0.000 2.365 98 Y HA -0.260 4.291 4.550 0.002 0.000 0.287 98 Y C 2.369 178.182 175.900 -0.146 0.000 1.162 98 Y CA 1.901 59.929 58.100 -0.118 0.000 1.260 98 Y CB -0.062 38.338 38.460 -0.101 0.000 0.976 98 Y HN 0.606 nan 8.280 nan 0.000 0.548 99 S N -2.503 113.192 115.700 -0.010 0.000 2.496 99 S HA -0.079 4.392 4.470 0.003 0.000 0.224 99 S C 1.806 176.328 174.600 -0.130 0.000 0.996 99 S CA 0.868 59.023 58.200 -0.075 0.000 0.927 99 S CB -0.614 62.521 63.200 -0.108 0.000 0.774 99 S HN 0.341 nan 8.310 nan 0.000 0.524 100 T N 3.642 118.137 114.554 -0.098 0.000 2.708 100 T HA 0.017 4.368 4.350 0.003 0.000 0.266 100 T C -0.698 173.932 174.700 -0.118 0.000 1.037 100 T CA 1.428 63.501 62.100 -0.045 0.000 1.146 100 T CB -1.457 67.425 68.868 0.025 0.000 0.865 100 T HN 0.374 nan 8.240 nan 0.000 0.435 101 P HA -0.039 nan 4.420 nan 0.000 0.215 101 P C 1.661 178.659 177.300 -0.504 0.000 1.157 101 P CA 0.613 63.435 63.100 -0.464 0.000 0.868 101 P CB -0.162 31.109 31.700 -0.715 0.000 0.788 102 L N -1.541 119.455 121.223 -0.378 0.000 2.046 102 L HA -0.138 4.204 4.340 0.003 0.000 0.208 102 L C 2.036 179.045 176.870 0.233 0.000 1.077 102 L CA 1.964 56.801 54.840 -0.005 0.000 0.747 102 L CB -1.312 40.770 42.059 0.038 0.000 0.896 102 L HN -0.120 nan 8.230 nan 0.000 0.432 103 L N -2.115 119.095 121.223 -0.021 0.000 2.084 103 L HA -0.085 4.257 4.340 0.003 0.000 0.202 103 L C 2.094 179.083 176.870 0.198 0.000 1.074 103 L CA 1.770 56.553 54.840 -0.095 0.000 0.757 103 L CB -1.132 40.438 42.059 -0.816 0.000 0.918 103 L HN 0.253 nan 8.230 nan 0.000 0.444 104 Y N -2.330 118.138 120.300 0.280 0.000 2.609 104 Y HA 0.271 4.822 4.550 0.002 0.000 0.281 104 Y C 0.591 176.508 175.900 0.028 0.000 1.132 104 Y CA -1.482 56.748 58.100 0.218 0.000 1.264 104 Y CB -0.385 38.164 38.460 0.147 0.000 1.325 104 Y HN -0.207 nan 8.280 nan 0.000 0.514 105 L N 3.664 124.876 121.223 -0.018 0.000 2.565 105 L HA 0.036 4.377 4.340 0.003 0.000 0.275 105 L C 1.553 178.217 176.870 -0.344 0.000 1.137 105 L CA 0.064 54.824 54.840 -0.132 0.000 0.915 105 L CB 0.217 42.208 42.059 -0.113 0.000 1.232 105 L HN 0.334 nan 8.230 nan 0.000 0.473 106 K N 1.975 122.242 120.400 -0.222 0.000 2.283 106 K HA -0.047 4.274 4.320 0.003 0.000 0.202 106 K C 1.647 178.047 176.600 -0.334 0.000 1.048 106 K CA 1.114 57.150 56.287 -0.419 0.000 0.948 106 K CB -0.189 32.109 32.500 -0.337 0.000 0.742 106 K HN 0.600 nan 8.250 nan 0.000 0.458 107 G N 1.063 109.779 108.800 -0.139 0.000 2.422 107 G HA2 -0.239 3.723 3.960 0.003 0.000 0.218 107 G HA3 -0.239 3.723 3.960 0.003 0.000 0.218 107 G C 1.233 176.116 174.900 -0.028 0.000 1.140 107 G CA 0.423 45.492 45.100 -0.051 0.000 0.775 107 G HN 0.401 nan 8.290 nan 0.000 0.545 108 F N 0.969 120.805 119.950 -0.190 0.000 2.187 108 F HA 0.064 4.593 4.527 0.002 0.000 0.295 108 F C 2.656 178.410 175.800 -0.076 0.000 1.091 108 F CA 1.263 59.179 58.000 -0.141 0.000 1.308 108 F CB -0.193 38.694 39.000 -0.187 0.000 1.030 108 F HN 0.123 nan 8.300 nan 0.000 0.487 109 H N 0.509 119.472 119.070 -0.178 0.000 2.319 109 H HA -0.113 4.445 4.556 0.003 0.000 0.297 109 H C 2.430 177.644 175.328 -0.190 0.000 1.097 109 H CA 1.396 57.283 56.048 -0.269 0.000 1.285 109 H CB -1.189 28.359 29.762 -0.356 0.000 1.368 109 H HN 0.412 nan 8.280 nan 0.000 0.495 110 A N 1.202 123.999 122.820 -0.038 0.000 1.877 110 A HA -0.124 4.198 4.320 0.003 0.000 0.216 110 A C 2.522 180.165 177.584 0.099 0.000 1.186 110 A CA 1.282 53.397 52.037 0.130 0.000 0.620 110 A CB -0.797 18.282 19.000 0.133 0.000 0.822 110 A HN 0.250 nan 8.150 nan 0.000 0.443 111 L N -0.117 121.108 121.223 0.005 0.000 1.956 111 L HA -0.242 4.100 4.340 0.003 0.000 0.216 111 L C 2.539 179.446 176.870 0.062 0.000 1.073 111 L CA 2.500 57.360 54.840 0.033 0.000 0.762 111 L CB -1.163 40.871 42.059 -0.041 0.000 0.889 111 L HN 0.427 nan 8.230 nan 0.000 0.433 112 Q N -0.309 119.394 119.800 -0.161 0.000 2.135 112 Q HA -0.149 4.193 4.340 0.003 0.000 0.204 112 Q C 2.265 178.272 176.000 0.011 0.000 0.981 112 Q CA 1.769 57.501 55.803 -0.120 0.000 0.856 112 Q CB -1.110 27.453 28.738 -0.290 0.000 0.902 112 Q HN 0.648 nan 8.270 nan 0.000 0.425 113 A N 0.756 123.611 122.820 0.057 0.000 1.851 113 A HA -0.257 4.064 4.320 0.003 0.000 0.216 113 A C 2.057 179.705 177.584 0.106 0.000 1.195 113 A CA 1.703 53.804 52.037 0.108 0.000 0.622 113 A CB -1.306 17.807 19.000 0.189 0.000 0.831 113 A HN 0.443 nan 8.150 nan 0.000 0.444 114 Y N 1.076 121.411 120.300 0.057 0.000 2.096 114 Y HA -0.371 4.181 4.550 0.003 0.000 0.276 114 Y C 2.361 178.322 175.900 0.102 0.000 1.209 114 Y CA 2.510 60.643 58.100 0.055 0.000 1.137 114 Y CB -0.522 37.950 38.460 0.020 0.000 0.956 114 Y HN 0.301 nan 8.280 nan 0.000 0.506 115 R N -0.197 120.083 120.500 -0.367 0.000 2.096 115 R HA -0.199 4.142 4.340 0.003 0.000 0.240 115 R C 2.165 178.382 176.300 -0.138 0.000 1.139 115 R CA 2.155 58.022 56.100 -0.388 0.000 0.952 115 R CB -0.733 29.534 30.300 -0.055 0.000 0.854 115 R HN 0.410 nan 8.270 nan 0.000 0.436 116 I N 0.285 120.834 120.570 -0.035 0.000 2.226 116 I HA -0.174 3.997 4.170 0.003 0.000 0.245 116 I C 2.580 178.771 176.117 0.124 0.000 1.100 116 I CA 1.760 63.089 61.300 0.049 0.000 1.374 116 I CB -0.772 37.225 38.000 -0.004 0.000 1.057 116 I HN 0.277 nan 8.210 nan 0.000 0.413 117 G N -0.865 107.962 108.800 0.045 0.000 2.421 117 G HA2 -0.295 3.667 3.960 0.003 0.000 0.216 117 G HA3 -0.295 3.667 3.960 0.003 0.000 0.216 117 G C 1.755 176.712 174.900 0.095 0.000 1.171 117 G CA 0.891 46.038 45.100 0.079 0.000 0.775 117 G HN 0.449 nan 8.290 nan 0.000 0.543 118 H N -1.008 117.968 119.070 -0.156 0.000 2.352 118 H HA -0.166 4.391 4.556 0.003 0.000 0.299 118 H C 2.288 177.678 175.328 0.104 0.000 1.097 118 H CA 1.952 57.941 56.048 -0.098 0.000 1.311 118 H CB -0.165 29.334 29.762 -0.438 0.000 1.377 118 H HN 0.512 nan 8.280 nan 0.000 0.504 119 W N 1.554 122.851 121.300 -0.005 0.000 2.354 119 W HA -0.180 4.481 4.660 0.002 0.000 0.315 119 W C 2.399 178.913 176.519 -0.008 0.000 1.206 119 W CA 1.465 58.810 57.345 -0.001 0.000 1.290 119 W CB -0.745 28.718 29.460 0.005 0.000 1.152 119 W HN 0.100 nan 8.180 nan 0.000 0.489 120 L N -0.194 121.050 121.223 0.036 0.000 2.081 120 L HA -0.286 4.056 4.340 0.003 0.000 0.212 120 L C 2.562 179.322 176.870 -0.184 0.000 1.080 120 L CA 1.771 56.514 54.840 -0.161 0.000 0.754 120 L CB -1.191 40.909 42.059 0.069 0.000 0.893 120 L HN 0.319 nan 8.230 nan 0.000 0.433 121 W N 0.954 122.110 121.300 -0.241 0.000 2.355 121 W HA -0.253 4.409 4.660 0.002 0.000 0.309 121 W C 2.456 178.807 176.519 -0.278 0.000 1.206 121 W CA 1.821 59.035 57.345 -0.220 0.000 1.284 121 W CB -0.036 29.308 29.460 -0.194 0.000 1.145 121 W HN 0.197 nan 8.180 nan 0.000 0.502 122 A N 0.259 122.952 122.820 -0.213 0.000 1.933 122 A HA -0.223 4.099 4.320 0.003 0.000 0.218 122 A C 1.701 179.047 177.584 -0.397 0.000 1.175 122 A CA 1.300 53.164 52.037 -0.288 0.000 0.628 122 A CB -0.931 17.921 19.000 -0.247 0.000 0.814 122 A HN 0.294 nan 8.150 nan 0.000 0.444 123 Q N -0.264 119.188 119.800 -0.579 0.000 2.557 123 Q HA -0.050 4.291 4.340 0.003 0.000 0.217 123 Q C -0.273 175.487 176.000 -0.399 0.000 0.978 123 Q CA 0.802 56.250 55.803 -0.592 0.000 0.950 123 Q CB -0.368 27.810 28.738 -0.934 0.000 0.991 123 Q HN 0.632 nan 8.270 nan 0.000 0.533 124 D N -0.283 119.884 120.400 -0.388 0.000 3.077 124 D HA -0.204 4.438 4.640 0.003 0.000 0.217 124 D C -0.384 175.730 176.300 -0.310 0.000 1.162 124 D CA 0.705 54.483 54.000 -0.369 0.000 0.943 124 D CB -0.749 39.882 40.800 -0.282 0.000 1.122 124 D HN 0.342 nan 8.370 nan 0.000 0.413 125 R N 0.653 120.985 120.500 -0.281 0.000 4.496 125 R HA 0.159 4.500 4.340 0.003 0.000 0.211 125 R C 1.663 177.890 176.300 -0.122 0.000 1.738 125 R CA -0.086 55.907 56.100 -0.179 0.000 1.528 125 R CB 0.356 30.572 30.300 -0.140 0.000 1.414 125 R HN 0.175 nan 8.270 nan 0.000 0.812 126 K N 0.954 121.230 120.400 -0.206 0.000 2.025 126 K HA -0.137 4.185 4.320 0.003 0.000 0.207 126 K C 2.131 178.769 176.600 0.062 0.000 1.049 126 K CA 1.423 57.626 56.287 -0.139 0.000 0.933 126 K CB -0.078 32.140 32.500 -0.470 0.000 0.714 126 K HN 0.349 nan 8.250 nan 0.000 0.438 127 A N 1.913 124.734 122.820 0.000 0.000 1.896 127 A HA -0.240 4.082 4.320 0.003 0.000 0.220 127 A C 2.130 179.766 177.584 0.087 0.000 1.206 127 A CA 1.786 53.848 52.037 0.041 0.000 0.647 127 A CB -0.788 18.211 19.000 -0.001 0.000 0.828 127 A HN 0.255 nan 8.150 nan 0.000 0.455 128 L N -0.703 120.555 121.223 0.059 0.000 2.141 128 L HA 0.039 4.381 4.340 0.003 0.000 0.209 128 L C 2.690 179.658 176.870 0.164 0.000 1.094 128 L CA 1.939 56.830 54.840 0.086 0.000 0.763 128 L CB -1.017 41.059 42.059 0.028 0.000 0.908 128 L HN 0.396 nan 8.230 nan 0.000 0.437 129 A N -0.225 122.692 122.820 0.162 0.000 1.877 129 A HA -0.174 4.147 4.320 0.003 0.000 0.216 129 A C 2.119 179.785 177.584 0.137 0.000 1.186 129 A CA 1.889 54.039 52.037 0.189 0.000 0.620 129 A CB -0.658 18.551 19.000 0.348 0.000 0.822 129 A HN 0.374 nan 8.150 nan 0.000 0.443 130 I N -1.423 119.240 120.570 0.155 0.000 2.226 130 I HA -0.228 3.943 4.170 0.003 0.000 0.245 130 I C 2.392 178.546 176.117 0.061 0.000 1.100 130 I CA 1.563 62.909 61.300 0.076 0.000 1.374 130 I CB -1.673 36.395 38.000 0.115 0.000 1.057 130 I HN 0.586 nan 8.210 nan 0.000 0.413 131 Y N 1.680 121.990 120.300 0.016 0.000 2.081 131 Y HA -0.296 4.255 4.550 0.003 0.000 0.280 131 Y C 2.467 178.363 175.900 -0.007 0.000 1.163 131 Y CA 1.823 59.924 58.100 0.002 0.000 1.135 131 Y CB -0.183 38.278 38.460 0.002 0.000 0.970 131 Y HN -0.023 nan 8.280 nan 0.000 0.498 132 L N 0.971 122.280 121.223 0.143 0.000 2.027 132 L HA -0.241 4.100 4.340 0.003 0.000 0.206 132 L C 2.637 179.473 176.870 -0.057 0.000 1.074 132 L CA 2.214 57.085 54.840 0.051 0.000 0.745 132 L CB -1.920 40.223 42.059 0.139 0.000 0.898 132 L HN 0.503 nan 8.230 nan 0.000 0.433 133 Q N -0.021 119.759 119.800 -0.034 0.000 2.082 133 Q HA -0.275 4.067 4.340 0.003 0.000 0.211 133 Q C 1.766 177.713 176.000 -0.087 0.000 1.002 133 Q CA 2.409 58.180 55.803 -0.055 0.000 0.868 133 Q CB -0.150 28.522 28.738 -0.111 0.000 0.931 133 Q HN 0.521 nan 8.270 nan 0.000 0.414 134 N N -0.347 118.271 118.700 -0.138 0.000 2.354 134 N HA -0.129 4.613 4.740 0.003 0.000 0.179 134 N C 1.742 177.122 175.510 -0.215 0.000 1.021 134 N CA 1.128 54.087 53.050 -0.152 0.000 0.887 134 N CB -0.076 38.330 38.487 -0.134 0.000 0.974 134 N HN 0.339 nan 8.380 nan 0.000 0.437 135 Q N 1.348 120.951 119.800 -0.328 0.000 2.119 135 Q HA -0.002 4.340 4.340 0.003 0.000 0.201 135 Q C 1.826 177.667 176.000 -0.265 0.000 0.972 135 Q CA 1.166 56.759 55.803 -0.350 0.000 0.847 135 Q CB -0.273 28.183 28.738 -0.469 0.000 0.903 135 Q HN 0.048 nan 8.270 nan 0.000 0.433 136 V N 0.253 120.056 119.914 -0.185 0.000 2.515 136 V HA -0.201 3.920 4.120 0.003 0.000 0.250 136 V C 2.351 178.407 176.094 -0.064 0.000 1.058 136 V CA 1.688 63.911 62.300 -0.127 0.000 1.064 136 V CB -0.819 31.044 31.823 0.066 0.000 0.675 136 V HN 0.462 nan 8.190 nan 0.000 0.461 137 S N -0.274 115.392 115.700 -0.057 0.000 2.356 137 S HA -0.160 4.311 4.470 0.003 0.000 0.223 137 S C 1.991 176.566 174.600 -0.041 0.000 1.032 137 S CA 1.935 60.122 58.200 -0.022 0.000 1.005 137 S CB -0.129 63.051 63.200 -0.032 0.000 0.867 137 S HN 0.326 nan 8.310 nan 0.000 0.449 138 V N 2.024 121.880 119.914 -0.097 0.000 2.307 138 V HA -0.075 4.046 4.120 0.003 0.000 0.245 138 V C 2.895 178.918 176.094 -0.118 0.000 1.045 138 V CA 1.778 64.021 62.300 -0.096 0.000 1.024 138 V CB -1.336 30.415 31.823 -0.120 0.000 0.651 138 V HN 0.612 nan 8.190 nan 0.000 0.449 139 A N -0.614 122.057 122.820 -0.249 0.000 1.877 139 A HA -0.135 4.187 4.320 0.003 0.000 0.216 139 A C 1.850 179.301 177.584 -0.220 0.000 1.186 139 A CA 1.977 53.773 52.037 -0.400 0.000 0.620 139 A CB -0.466 18.016 19.000 -0.865 0.000 0.822 139 A HN 0.515 nan 8.150 nan 0.000 0.443 140 F N -1.765 118.207 119.950 0.037 0.000 2.724 140 F HA 0.383 4.912 4.527 0.003 0.000 0.306 140 F C 1.814 177.642 175.800 0.048 0.000 1.100 140 F CA -0.255 57.781 58.000 0.059 0.000 1.255 140 F CB -0.362 38.687 39.000 0.081 0.000 1.072 140 F HN 0.358 nan 8.300 nan 0.000 0.589 141 G N 1.224 110.129 108.800 0.175 0.000 2.179 141 G HA2 -0.234 3.727 3.960 0.003 0.000 0.257 141 G HA3 -0.234 3.727 3.960 0.003 0.000 0.257 141 G C -0.202 174.766 174.900 0.112 0.000 1.010 141 G CA 0.344 45.511 45.100 0.112 0.000 0.736 141 G HN 0.190 nan 8.290 nan 0.000 0.513 142 V N 0.794 120.795 119.914 0.145 0.000 2.409 142 V HA 0.502 4.624 4.120 0.003 0.000 0.291 142 V C -0.509 175.633 176.094 0.081 0.000 1.020 142 V CA -0.851 61.515 62.300 0.110 0.000 0.848 142 V CB 1.905 33.808 31.823 0.134 0.000 0.990 142 V HN 0.304 nan 8.190 nan 0.000 0.430 143 D N 5.631 126.058 120.400 0.045 0.000 2.454 143 D HA 0.438 5.079 4.640 0.003 0.000 0.225 143 D C -0.657 175.649 176.300 0.011 0.000 1.081 143 D CA -0.125 53.890 54.000 0.026 0.000 0.864 143 D CB 0.913 41.725 40.800 0.019 0.000 1.040 143 D HN 0.410 nan 8.370 nan 0.000 0.517 144 I N 3.685 124.263 120.570 0.013 0.000 2.389 144 I HA 0.116 4.287 4.170 0.003 0.000 0.288 144 I C 0.354 176.477 176.117 0.009 0.000 0.999 144 I CA -0.937 60.353 61.300 -0.017 0.000 1.129 144 I CB 1.723 39.694 38.000 -0.048 0.000 1.288 144 I HN 0.319 nan 8.210 nan 0.000 0.444 145 H N 8.498 127.497 119.070 -0.119 0.000 2.683 145 H HA 0.178 4.736 4.556 0.003 0.000 0.339 145 H C -1.973 173.277 175.328 -0.129 0.000 1.081 145 H CA -1.594 54.357 56.048 -0.162 0.000 1.432 145 H CB 1.897 31.509 29.762 -0.249 0.000 1.462 145 H HN 0.330 nan 8.280 nan 0.000 0.557 146 P HA -0.137 nan 4.420 nan 0.000 0.216 146 P C 0.880 178.070 177.300 -0.184 0.000 1.150 146 P CA 2.109 65.078 63.100 -0.218 0.000 0.843 146 P CB 0.068 31.445 31.700 -0.539 0.000 0.787 147 A N -0.884 121.658 122.820 -0.463 0.000 2.206 147 A HA 0.282 4.604 4.320 0.003 0.000 0.211 147 A C 1.238 178.866 177.584 0.074 0.000 1.158 147 A CA 0.435 52.240 52.037 -0.387 0.000 0.761 147 A CB -1.223 17.515 19.000 -0.436 0.000 0.801 147 A HN 0.238 nan 8.150 nan 0.000 0.473 148 A N 0.021 122.906 122.820 0.109 0.000 2.520 148 A HA 0.417 4.738 4.320 0.003 0.000 0.235 148 A C 0.369 178.013 177.584 0.100 0.000 1.065 148 A CA 0.657 52.705 52.037 0.018 0.000 0.764 148 A CB -0.167 18.743 19.000 -0.150 0.000 1.002 148 A HN 0.296 nan 8.150 nan 0.000 0.502 149 T N 3.274 117.826 114.554 -0.004 0.000 2.821 149 T HA 0.548 4.899 4.350 0.003 0.000 0.307 149 T C -0.301 174.352 174.700 -0.078 0.000 1.034 149 T CA 0.151 62.237 62.100 -0.023 0.000 0.953 149 T CB -0.220 68.675 68.868 0.044 0.000 0.968 149 T HN 0.430 nan 8.240 nan 0.000 0.462 150 I N 2.071 122.591 120.570 -0.082 0.000 2.498 150 I HA 0.567 4.739 4.170 0.003 0.000 0.290 150 I C 0.974 177.105 176.117 0.023 0.000 1.032 150 I CA -1.045 60.195 61.300 -0.099 0.000 1.073 150 I CB 2.095 39.890 38.000 -0.343 0.000 1.251 150 I HN 0.658 nan 8.210 nan 0.000 0.426 151 G N 3.872 112.682 108.800 0.017 0.000 2.666 151 G HA2 0.553 4.514 3.960 0.003 0.000 0.207 151 G HA3 0.553 4.514 3.960 0.003 0.000 0.207 151 G C -0.327 174.620 174.900 0.079 0.000 1.481 151 G CA -0.268 44.865 45.100 0.055 0.000 1.071 151 G HN 0.834 nan 8.290 nan 0.000 0.572 152 C N -4.570 114.781 119.300 0.086 0.000 3.259 152 C HA 0.862 5.323 4.460 0.003 0.000 0.328 152 C C 1.079 176.113 174.990 0.073 0.000 1.425 152 C CA 0.048 59.120 59.018 0.091 0.000 1.465 152 C CB 0.879 28.686 27.740 0.111 0.000 1.890 152 C HN 2.345 nan 8.230 nan 0.000 0.450 153 G N 0.611 109.456 108.800 0.075 0.000 2.246 153 G HA2 -0.182 3.779 3.960 0.003 0.000 0.273 153 G HA3 -0.182 3.779 3.960 0.003 0.000 0.273 153 G C -0.506 174.426 174.900 0.054 0.000 1.055 153 G CA 0.496 45.633 45.100 0.061 0.000 0.851 153 G HN 0.956 nan 8.290 nan 0.000 0.500 154 I N 0.047 120.656 120.570 0.064 0.000 2.404 154 I HA 0.549 4.721 4.170 0.003 0.000 0.293 154 I C 0.467 176.619 176.117 0.059 0.000 0.992 154 I CA -0.815 60.514 61.300 0.048 0.000 1.149 154 I CB 1.819 39.840 38.000 0.036 0.000 1.315 154 I HN 0.248 nan 8.210 nan 0.000 0.446 155 M N 7.518 127.139 119.600 0.036 0.000 2.227 155 M HA 0.476 4.958 4.480 0.003 0.000 0.335 155 M C -1.513 174.799 176.300 0.020 0.000 1.053 155 M CA -0.588 54.730 55.300 0.030 0.000 0.973 155 M CB 1.072 33.676 32.600 0.007 0.000 1.623 155 M HN 0.480 nan 8.290 nan 0.000 0.434 156 L N 4.530 125.767 121.223 0.023 0.000 2.494 156 L HA 0.324 4.666 4.340 0.003 0.000 0.251 156 L C -0.472 176.394 176.870 -0.006 0.000 1.119 156 L CA -0.747 54.101 54.840 0.013 0.000 1.026 156 L CB 0.090 42.158 42.059 0.015 0.000 1.370 156 L HN 0.647 nan 8.230 nan 0.000 0.426 157 D N 1.961 122.344 120.400 -0.028 0.000 2.417 157 D HA 0.022 4.664 4.640 0.003 0.000 0.250 157 D C 1.074 177.340 176.300 -0.056 0.000 1.166 157 D CA 0.837 54.763 54.000 -0.125 0.000 0.881 157 D CB 0.448 41.159 40.800 -0.147 0.000 1.164 157 D HN 0.433 nan 8.370 nan 0.000 0.467 158 H N 3.379 122.454 119.070 0.009 0.000 4.856 158 H HA -0.382 4.176 4.556 0.003 0.000 0.059 158 H C 1.378 176.715 175.328 0.016 0.000 0.596 158 H CA 2.341 58.396 56.048 0.012 0.000 0.946 158 H CB -1.653 28.117 29.762 0.013 0.000 0.453 158 H HN 0.797 nan 8.280 nan 0.000 0.801 159 A N -0.591 122.326 122.820 0.161 0.000 3.553 159 A HA -0.243 4.078 4.320 0.003 0.000 0.261 159 A C 0.927 178.562 177.584 0.086 0.000 1.096 159 A CA 2.046 54.137 52.037 0.089 0.000 1.308 159 A CB -2.372 16.659 19.000 0.052 0.000 1.084 159 A HN 0.743 nan 8.150 nan 0.000 0.914 160 T N 0.158 114.769 114.554 0.095 0.000 2.908 160 T HA 0.474 4.826 4.350 0.003 0.000 0.301 160 T C 1.792 176.528 174.700 0.061 0.000 1.019 160 T CA 1.570 63.719 62.100 0.081 0.000 1.152 160 T CB 0.849 69.758 68.868 0.069 0.000 0.966 160 T HN 2.253 nan 8.240 nan 0.000 0.540 161 G N 2.969 111.803 108.800 0.057 0.000 2.176 161 G HA2 -0.233 3.728 3.960 0.003 0.000 0.253 161 G HA3 -0.233 3.728 3.960 0.003 0.000 0.253 161 G C 0.284 175.206 174.900 0.037 0.000 0.979 161 G CA -0.353 44.772 45.100 0.042 0.000 0.641 161 G HN 0.738 nan 8.290 nan 0.000 0.530 162 I N 0.909 121.504 120.570 0.041 0.000 2.752 162 I HA 0.321 4.492 4.170 0.003 0.000 0.287 162 I C 0.502 176.632 176.117 0.022 0.000 1.188 162 I CA 0.186 61.503 61.300 0.028 0.000 1.427 162 I CB 1.084 39.099 38.000 0.025 0.000 1.365 162 I HN -0.061 nan 8.210 nan 0.000 0.585 163 V N 7.852 127.774 119.914 0.013 0.000 2.686 163 V HA 0.494 4.616 4.120 0.003 0.000 0.306 163 V C -0.340 175.751 176.094 -0.005 0.000 1.065 163 V CA -0.467 61.839 62.300 0.010 0.000 0.894 163 V CB 2.124 33.962 31.823 0.024 0.000 1.004 163 V HN 0.451 nan 8.190 nan 0.000 0.424 164 I N 3.419 123.970 120.570 -0.032 0.000 2.529 164 I HA 0.569 4.741 4.170 0.003 0.000 0.284 164 I C 0.624 176.659 176.117 -0.136 0.000 1.088 164 I CA -0.259 60.994 61.300 -0.079 0.000 1.062 164 I CB 2.052 39.974 38.000 -0.131 0.000 1.218 164 I HN 0.748 nan 8.210 nan 0.000 0.442 165 G N 3.088 111.738 108.800 -0.249 0.000 2.547 165 G HA2 0.177 4.139 3.960 0.003 0.000 0.291 165 G HA3 0.177 4.139 3.960 0.003 0.000 0.291 165 G C 0.686 175.036 174.900 -0.916 0.000 1.211 165 G CA -0.261 44.477 45.100 -0.603 0.000 0.950 165 G HN 0.789 nan 8.290 nan 0.000 0.504 166 E N -1.175 118.453 120.200 -0.952 0.000 2.147 166 E HA -0.242 4.110 4.350 0.003 0.000 0.199 166 E C 1.937 178.219 176.600 -0.530 0.000 1.005 166 E CA 1.980 57.808 56.400 -0.953 0.000 0.810 166 E CB -0.097 28.916 29.700 -1.145 0.000 0.736 166 E HN 0.490 nan 8.360 nan 0.000 0.460 167 T N -2.199 112.088 114.554 -0.446 0.000 3.145 167 T HA 0.557 4.909 4.350 0.003 0.000 0.255 167 T C 0.326 175.000 174.700 -0.042 0.000 1.039 167 T CA -0.029 62.022 62.100 -0.083 0.000 0.928 167 T CB 0.636 69.578 68.868 0.123 0.000 1.029 167 T HN 0.306 nan 8.240 nan 0.000 0.554 168 A N 1.085 123.809 122.820 -0.160 0.000 2.366 168 A HA 0.640 4.961 4.320 0.003 0.000 0.249 168 A C -0.112 177.435 177.584 -0.061 0.000 1.084 168 A CA -0.405 51.592 52.037 -0.067 0.000 0.794 168 A CB 0.431 19.361 19.000 -0.117 0.000 1.034 168 A HN 0.443 nan 8.150 nan 0.000 0.491 169 V N 1.546 121.438 119.914 -0.038 0.000 2.686 169 V HA 0.484 4.605 4.120 0.003 0.000 0.306 169 V C -0.725 175.341 176.094 -0.047 0.000 1.065 169 V CA -0.488 61.789 62.300 -0.038 0.000 0.894 169 V CB 1.742 33.560 31.823 -0.009 0.000 1.004 169 V HN 0.674 nan 8.190 nan 0.000 0.424 170 V N 3.866 123.742 119.914 -0.063 0.000 2.483 170 V HA 0.465 4.587 4.120 0.003 0.000 0.297 170 V C 0.003 176.079 176.094 -0.031 0.000 1.027 170 V CA -0.673 61.596 62.300 -0.052 0.000 0.855 170 V CB 1.758 33.536 31.823 -0.074 0.000 0.995 170 V HN 0.940 nan 8.190 nan 0.000 0.424 171 E N 2.494 122.684 120.200 -0.016 0.000 2.322 171 E HA 0.317 4.669 4.350 0.003 0.000 0.257 171 E C -0.337 176.267 176.600 0.007 0.000 1.155 171 E CA -0.848 55.551 56.400 -0.001 0.000 0.936 171 E CB 0.637 30.338 29.700 0.001 0.000 1.130 171 E HN 0.627 nan 8.360 nan 0.000 0.465 172 N N 1.771 120.484 118.700 0.022 0.000 2.265 172 N HA -0.081 4.661 4.740 0.003 0.000 0.231 172 N C -0.622 174.903 175.510 0.025 0.000 1.266 172 N CA 0.667 53.737 53.050 0.033 0.000 0.862 172 N CB -0.004 38.510 38.487 0.045 0.000 1.100 172 N HN 0.436 nan 8.380 nan 0.000 0.439 173 D N -1.316 119.102 120.400 0.030 0.000 2.716 173 D HA -0.133 4.508 4.640 0.003 0.000 0.239 173 D C -1.188 175.122 176.300 0.016 0.000 1.125 173 D CA 0.481 54.496 54.000 0.026 0.000 0.681 173 D CB -1.166 39.651 40.800 0.028 0.000 1.070 173 D HN 0.116 nan 8.370 nan 0.000 0.432 174 V N 0.207 120.129 119.914 0.013 0.000 2.628 174 V HA 0.586 4.708 4.120 0.003 0.000 0.306 174 V C 0.421 176.521 176.094 0.009 0.000 1.045 174 V CA -0.543 61.760 62.300 0.005 0.000 0.905 174 V CB 2.387 34.206 31.823 -0.006 0.000 0.997 174 V HN 0.134 nan 8.190 nan 0.000 0.436 175 S N 5.147 120.853 115.700 0.010 0.000 2.456 175 S HA 0.700 5.172 4.470 0.003 0.000 0.316 175 S C -0.557 174.050 174.600 0.013 0.000 1.089 175 S CA -0.320 57.888 58.200 0.013 0.000 1.101 175 S CB 0.783 63.993 63.200 0.017 0.000 0.995 175 S HN 0.506 nan 8.310 nan 0.000 0.468 176 I N 3.820 124.398 120.570 0.012 0.000 2.436 176 I HA 0.415 4.587 4.170 0.003 0.000 0.289 176 I C -0.401 175.733 176.117 0.028 0.000 1.010 176 I CA -0.548 60.761 61.300 0.014 0.000 1.098 176 I CB 1.374 39.375 38.000 0.002 0.000 1.266 176 I HN 0.363 nan 8.210 nan 0.000 0.434 177 L N 4.463 125.711 121.223 0.041 0.000 2.544 177 L HA 0.345 4.686 4.340 0.003 0.000 0.256 177 L C 0.412 177.323 176.870 0.070 0.000 1.097 177 L CA -0.892 53.990 54.840 0.069 0.000 0.812 177 L CB 0.591 42.699 42.059 0.081 0.000 1.440 177 L HN 0.575 nan 8.230 nan 0.000 0.496 178 Q N 0.034 119.892 119.800 0.097 0.000 2.386 178 Q HA -0.046 4.296 4.340 0.003 0.000 0.282 178 Q C 0.283 176.310 176.000 0.045 0.000 1.050 178 Q CA 0.490 56.339 55.803 0.077 0.000 0.918 178 Q CB 0.688 29.470 28.738 0.073 0.000 1.266 178 Q HN 0.664 nan 8.270 nan 0.000 0.423 179 S N 0.282 116.005 115.700 0.039 0.000 3.749 179 S HA -0.113 4.359 4.470 0.003 0.000 0.348 179 S C -0.559 174.054 174.600 0.021 0.000 1.045 179 S CA 0.549 58.765 58.200 0.027 0.000 1.051 179 S CB -1.213 61.999 63.200 0.020 0.000 0.898 179 S HN 0.501 nan 8.310 nan 0.000 0.472 180 V N 2.031 121.957 119.914 0.021 0.000 2.427 180 V HA 0.560 4.682 4.120 0.003 0.000 0.286 180 V C 0.678 176.778 176.094 0.010 0.000 1.034 180 V CA -0.255 62.053 62.300 0.013 0.000 0.893 180 V CB 2.020 33.850 31.823 0.012 0.000 0.982 180 V HN 0.490 nan 8.190 nan 0.000 0.452 181 T N 6.526 121.085 114.554 0.008 0.000 2.797 181 T HA 0.566 4.917 4.350 0.003 0.000 0.279 181 T C -0.271 174.437 174.700 0.014 0.000 0.991 181 T CA -0.294 61.814 62.100 0.013 0.000 0.979 181 T CB 0.777 69.654 68.868 0.015 0.000 0.943 181 T HN 0.391 nan 8.240 nan 0.000 0.444 182 L N 3.601 124.837 121.223 0.022 0.000 2.360 182 L HA 0.560 4.902 4.340 0.003 0.000 0.265 182 L C 0.871 177.818 176.870 0.128 0.000 1.066 182 L CA -0.711 54.154 54.840 0.041 0.000 0.929 182 L CB 0.421 42.486 42.059 0.011 0.000 1.306 182 L HN 0.694 nan 8.230 nan 0.000 0.434 183 G N 0.787 109.647 108.800 0.100 0.000 2.509 183 G HA2 0.684 4.646 3.960 0.003 0.000 0.328 183 G HA3 0.684 4.646 3.960 0.003 0.000 0.328 183 G C -0.223 174.629 174.900 -0.081 0.000 1.194 183 G CA -0.445 44.721 45.100 0.109 0.000 0.967 183 G HN 0.470 nan 8.290 nan 0.000 0.488 184 G N -1.676 106.955 108.800 -0.283 0.000 2.531 184 G HA2 0.582 4.543 3.960 0.003 0.000 0.313 184 G HA3 0.582 4.543 3.960 0.003 0.000 0.313 184 G C -0.707 174.036 174.900 -0.261 0.000 1.238 184 G CA -0.231 44.493 45.100 -0.626 0.000 0.994 184 G HN 0.777 nan 8.290 nan 0.000 0.493 185 T N -2.024 112.392 114.554 -0.229 0.000 2.900 185 T HA 0.666 5.018 4.350 0.003 0.000 0.303 185 T C 0.080 174.721 174.700 -0.098 0.000 1.142 185 T CA 1.272 63.298 62.100 -0.123 0.000 1.007 185 T CB 0.965 69.774 68.868 -0.097 0.000 1.156 185 T HN 2.408 nan 8.240 nan 0.000 0.490 186 G N 2.517 111.280 108.800 -0.060 0.000 2.757 186 G HA2 -0.080 3.882 3.960 0.003 0.000 0.638 186 G HA3 -0.080 3.882 3.960 0.003 0.000 0.638 186 G C -0.046 174.836 174.900 -0.030 0.000 1.344 186 G CA 0.199 45.274 45.100 -0.041 0.000 0.855 186 G HN 1.066 nan 8.290 nan 0.000 0.537 187 K N -1.203 119.187 120.400 -0.017 0.000 2.438 187 K HA 0.409 4.731 4.320 0.003 0.000 0.205 187 K C 0.362 176.963 176.600 0.002 0.000 1.033 187 K CA 0.397 56.681 56.287 -0.005 0.000 1.089 187 K CB 0.638 33.138 32.500 -0.001 0.000 0.857 187 K HN 0.635 nan 8.250 nan 0.000 0.522 188 T N 0.004 114.555 114.554 -0.003 0.000 2.932 188 T HA 0.330 4.681 4.350 0.003 0.000 0.289 188 T C -0.169 174.536 174.700 0.008 0.000 1.039 188 T CA -0.749 61.353 62.100 0.004 0.000 1.024 188 T CB 1.829 70.698 68.868 0.001 0.000 1.090 188 T HN 0.001 nan 8.240 nan 0.000 0.496 189 S N 0.431 116.142 115.700 0.019 0.000 2.593 189 S HA 0.680 5.151 4.470 0.003 0.000 0.269 189 S C 0.752 175.365 174.600 0.023 0.000 1.334 189 S CA 0.363 58.580 58.200 0.028 0.000 1.015 189 S CB 0.397 63.619 63.200 0.037 0.000 0.912 189 S HN 1.368 nan 8.310 nan 0.000 0.541 190 G N 1.448 110.267 108.800 0.032 0.000 2.440 190 G HA2 -0.014 3.947 3.960 0.003 0.000 0.684 190 G HA3 -0.014 3.947 3.960 0.003 0.000 0.684 190 G C -1.712 173.207 174.900 0.033 0.000 1.309 190 G CA -1.125 43.992 45.100 0.029 0.000 0.931 190 G HN 0.593 nan 8.290 nan 0.000 0.612 191 D N 0.972 121.391 120.400 0.031 0.000 2.479 191 D HA 0.233 4.874 4.640 0.003 0.000 0.257 191 D C 1.658 177.957 176.300 -0.001 0.000 1.230 191 D CA 0.789 54.810 54.000 0.035 0.000 0.912 191 D CB 0.204 41.020 40.800 0.025 0.000 1.130 191 D HN 0.662 nan 8.370 nan 0.000 0.515 192 R N 1.257 121.745 120.500 -0.021 0.000 2.544 192 R HA 0.141 4.482 4.340 0.003 0.000 0.426 192 R C -0.608 175.499 176.300 -0.322 0.000 0.943 192 R CA -0.501 55.499 56.100 -0.166 0.000 1.162 192 R CB 0.039 30.205 30.300 -0.223 0.000 1.588 192 R HN 0.253 nan 8.270 nan 0.000 0.563 193 H N 0.985 120.032 119.070 -0.038 0.000 2.679 193 H HA 0.490 5.048 4.556 0.003 0.000 0.367 193 H C -2.708 172.598 175.328 -0.037 0.000 1.162 193 H CA -1.954 54.068 56.048 -0.042 0.000 1.181 193 H CB 2.126 31.853 29.762 -0.058 0.000 1.693 193 H HN -0.072 nan 8.280 nan 0.000 0.538 194 P HA 0.035 nan 4.420 nan 0.000 0.268 194 P C -0.854 176.458 177.300 0.020 0.000 1.205 194 P CA -0.218 62.899 63.100 0.028 0.000 0.771 194 P CB 0.654 32.362 31.700 0.013 0.000 0.858 195 K N 3.739 124.142 120.400 0.005 0.000 2.316 195 K HA 0.376 4.697 4.320 0.003 0.000 0.267 195 K C -0.347 176.245 176.600 -0.013 0.000 1.025 195 K CA -0.584 55.701 56.287 -0.003 0.000 0.896 195 K CB 1.078 33.578 32.500 0.000 0.000 1.124 195 K HN 0.353 nan 8.250 nan 0.000 0.451 196 I N 4.408 124.966 120.570 -0.020 0.000 2.301 196 I HA 0.209 4.381 4.170 0.003 0.000 0.292 196 I C 0.727 176.829 176.117 -0.025 0.000 1.046 196 I CA -0.630 60.655 61.300 -0.025 0.000 1.282 196 I CB 0.092 38.076 38.000 -0.028 0.000 1.409 196 I HN 0.233 nan 8.210 nan 0.000 0.484 197 R N 4.129 124.610 120.500 -0.030 0.000 2.637 197 R HA 0.226 4.568 4.340 0.003 0.000 0.269 197 R C 0.316 176.597 176.300 -0.032 0.000 1.089 197 R CA -0.659 55.423 56.100 -0.029 0.000 1.177 197 R CB 0.421 30.699 30.300 -0.037 0.000 1.091 197 R HN 0.515 nan 8.270 nan 0.000 0.540 198 E N 0.110 120.297 120.200 -0.020 0.000 2.534 198 E HA 0.019 4.371 4.350 0.003 0.000 0.264 198 E C 0.760 177.344 176.600 -0.025 0.000 0.981 198 E CA 1.289 57.682 56.400 -0.012 0.000 0.948 198 E CB 0.142 29.845 29.700 0.004 0.000 0.934 198 E HN 0.788 nan 8.360 nan 0.000 0.459 199 G N 1.602 110.396 108.800 -0.011 0.000 2.234 199 G HA2 -0.280 3.681 3.960 0.003 0.000 0.235 199 G HA3 -0.280 3.681 3.960 0.003 0.000 0.235 199 G C 0.338 175.229 174.900 -0.014 0.000 0.997 199 G CA -0.011 45.085 45.100 -0.008 0.000 0.623 199 G HN 0.456 nan 8.290 nan 0.000 0.514 200 V N 2.919 122.817 119.914 -0.027 0.000 2.585 200 V HA 0.428 4.550 4.120 0.003 0.000 0.296 200 V C 0.935 177.026 176.094 -0.004 0.000 1.035 200 V CA 0.609 62.894 62.300 -0.025 0.000 1.084 200 V CB 1.528 33.331 31.823 -0.033 0.000 0.953 200 V HN 0.485 nan 8.190 nan 0.000 0.483 201 M N 6.877 126.481 119.600 0.007 0.000 2.238 201 M HA 0.543 5.025 4.480 0.003 0.000 0.350 201 M C -1.114 175.198 176.300 0.020 0.000 1.138 201 M CA -0.398 54.915 55.300 0.020 0.000 1.040 201 M CB 1.115 33.737 32.600 0.037 0.000 1.639 201 M HN 0.497 nan 8.290 nan 0.000 0.451 202 I N 4.528 125.110 120.570 0.020 0.000 2.411 202 I HA 0.368 4.540 4.170 0.003 0.000 0.284 202 I C 0.726 176.863 176.117 0.032 0.000 1.012 202 I CA -0.743 60.567 61.300 0.017 0.000 1.119 202 I CB 1.567 39.569 38.000 0.004 0.000 1.261 202 I HN 0.761 nan 8.210 nan 0.000 0.448 203 G N 4.024 112.851 108.800 0.046 0.000 2.651 203 G HA2 0.506 4.467 3.960 0.003 0.000 0.260 203 G HA3 0.506 4.467 3.960 0.003 0.000 0.260 203 G C 0.070 175.002 174.900 0.052 0.000 1.216 203 G CA -0.443 44.696 45.100 0.065 0.000 0.913 203 G HN 0.751 nan 8.290 nan 0.000 0.535 204 A N -1.149 121.706 122.820 0.058 0.000 2.477 204 A HA 0.543 4.865 4.320 0.003 0.000 0.246 204 A C 1.538 179.143 177.584 0.035 0.000 1.078 204 A CA 1.085 53.149 52.037 0.045 0.000 0.770 204 A CB -0.186 18.837 19.000 0.039 0.000 1.011 204 A HN 2.534 nan 8.150 nan 0.000 0.494 205 G N 0.747 109.562 108.800 0.024 0.000 2.217 205 G HA2 0.127 4.088 3.960 0.003 0.000 0.246 205 G HA3 0.127 4.088 3.960 0.003 0.000 0.246 205 G C 0.693 175.597 174.900 0.006 0.000 0.990 205 G CA 0.412 45.522 45.100 0.016 0.000 0.627 205 G HN 2.242 nan 8.290 nan 0.000 0.522 206 A N 0.362 123.184 122.820 0.003 0.000 2.531 206 A HA 0.509 4.830 4.320 0.003 0.000 0.236 206 A C 0.475 178.051 177.584 -0.012 0.000 1.062 206 A CA 0.717 52.745 52.037 -0.015 0.000 0.760 206 A CB 0.312 19.300 19.000 -0.020 0.000 0.995 206 A HN 0.294 nan 8.150 nan 0.000 0.501 207 K N 2.248 122.636 120.400 -0.021 0.000 2.376 207 K HA 0.583 4.904 4.320 0.003 0.000 0.257 207 K C -1.231 175.356 176.600 -0.022 0.000 0.939 207 K CA -0.048 56.230 56.287 -0.015 0.000 0.809 207 K CB 1.741 34.232 32.500 -0.014 0.000 1.121 207 K HN 0.614 nan 8.250 nan 0.000 0.425 208 I N 4.565 125.126 120.570 -0.016 0.000 2.418 208 I HA 0.431 4.603 4.170 0.003 0.000 0.287 208 I C -0.526 175.581 176.117 -0.017 0.000 1.008 208 I CA -0.845 60.443 61.300 -0.020 0.000 1.104 208 I CB 1.191 39.181 38.000 -0.017 0.000 1.264 208 I HN 0.260 nan 8.210 nan 0.000 0.438 209 L N 5.102 126.307 121.223 -0.030 0.000 2.388 209 L HA 0.923 5.265 4.340 0.003 0.000 0.264 209 L C 0.384 177.217 176.870 -0.063 0.000 0.998 209 L CA -0.746 54.065 54.840 -0.048 0.000 0.817 209 L CB 1.966 43.996 42.059 -0.049 0.000 1.338 209 L HN 0.829 nan 8.230 nan 0.000 0.414 210 G N 1.533 110.270 108.800 -0.104 0.000 2.795 210 G HA2 -0.265 3.697 3.960 0.003 0.000 0.664 210 G HA3 -0.265 3.697 3.960 0.003 0.000 0.664 210 G C -0.507 174.347 174.900 -0.077 0.000 1.381 210 G CA -0.523 44.514 45.100 -0.105 0.000 0.853 210 G HN 0.790 nan 8.290 nan 0.000 0.545 211 N N 0.664 119.327 118.700 -0.061 0.000 2.819 211 N HA 0.338 5.080 4.740 0.003 0.000 0.284 211 N C 0.570 176.069 175.510 -0.019 0.000 1.196 211 N CA 0.457 53.490 53.050 -0.028 0.000 1.114 211 N CB -0.949 37.525 38.487 -0.021 0.000 1.437 211 N HN 0.907 nan 8.380 nan 0.000 0.518 212 I N -2.190 118.370 120.570 -0.016 0.000 3.108 212 I HA 0.631 4.803 4.170 0.003 0.000 0.312 212 I C -0.493 175.617 176.117 -0.012 0.000 1.095 212 I CA -1.107 60.183 61.300 -0.016 0.000 1.000 212 I CB 2.201 40.188 38.000 -0.022 0.000 1.229 212 I HN 0.083 nan 8.210 nan 0.000 0.454 213 E N 2.378 122.570 120.200 -0.014 0.000 2.187 213 E HA 0.487 4.839 4.350 0.003 0.000 0.268 213 E C -1.794 174.793 176.600 -0.022 0.000 0.896 213 E CA -0.898 55.493 56.400 -0.015 0.000 0.766 213 E CB 2.627 32.320 29.700 -0.012 0.000 1.142 213 E HN 0.604 nan 8.360 nan 0.000 0.408 214 V N 5.255 125.153 119.914 -0.026 0.000 2.311 214 V HA 0.574 4.695 4.120 0.003 0.000 0.275 214 V C 0.382 176.447 176.094 -0.048 0.000 1.022 214 V CA 0.007 62.286 62.300 -0.035 0.000 0.830 214 V CB 0.510 32.312 31.823 -0.035 0.000 1.012 214 V HN 0.793 nan 8.190 nan 0.000 0.452 215 G N 6.044 114.810 108.800 -0.056 0.000 2.750 215 G HA2 0.161 4.123 3.960 0.003 0.000 0.250 215 G HA3 0.161 4.123 3.960 0.003 0.000 0.250 215 G C 0.024 174.842 174.900 -0.138 0.000 1.230 215 G CA -0.625 44.429 45.100 -0.077 0.000 0.883 215 G HN 0.879 nan 8.290 nan 0.000 0.573 216 R N -0.417 119.979 120.500 -0.174 0.000 2.570 216 R HA 0.337 4.679 4.340 0.003 0.000 0.277 216 R C 1.410 177.399 176.300 -0.520 0.000 1.039 216 R CA 1.070 57.027 56.100 -0.238 0.000 1.065 216 R CB 0.292 30.504 30.300 -0.147 0.000 0.964 216 R HN 1.095 nan 8.270 nan 0.000 0.428 217 G N 1.149 109.762 108.800 -0.310 0.000 2.168 217 G HA2 -0.335 3.626 3.960 0.003 0.000 0.257 217 G HA3 -0.335 3.626 3.960 0.003 0.000 0.257 217 G C 0.206 174.993 174.900 -0.188 0.000 0.997 217 G CA 0.283 45.233 45.100 -0.251 0.000 0.708 217 G HN 0.845 nan 8.290 nan 0.000 0.520 218 A N -0.538 122.180 122.820 -0.170 0.000 2.304 218 A HA 0.733 5.054 4.320 0.003 0.000 0.271 218 A C 0.504 178.071 177.584 -0.027 0.000 1.091 218 A CA 0.251 52.241 52.037 -0.079 0.000 0.812 218 A CB 0.781 19.733 19.000 -0.078 0.000 1.056 218 A HN 0.552 nan 8.150 nan 0.000 0.489 219 K N 1.585 121.987 120.400 0.002 0.000 2.323 219 K HA 0.480 4.801 4.320 0.003 0.000 0.259 219 K C -1.512 175.091 176.600 0.005 0.000 0.947 219 K CA -0.586 55.714 56.287 0.022 0.000 0.819 219 K CB 0.765 33.301 32.500 0.060 0.000 1.109 219 K HN 0.503 nan 8.250 nan 0.000 0.429 220 I N 3.825 124.393 120.570 -0.004 0.000 2.328 220 I HA 0.224 4.395 4.170 0.003 0.000 0.287 220 I C 0.898 176.995 176.117 -0.033 0.000 1.012 220 I CA -0.486 60.790 61.300 -0.039 0.000 1.195 220 I CB 0.608 38.584 38.000 -0.041 0.000 1.350 220 I HN 0.723 nan 8.210 nan 0.000 0.464 221 G N 4.719 113.447 108.800 -0.120 0.000 2.483 221 G HA2 0.428 4.390 3.960 0.003 0.000 0.248 221 G HA3 0.428 4.390 3.960 0.003 0.000 0.248 221 G C 0.325 175.185 174.900 -0.067 0.000 1.248 221 G CA -0.304 44.746 45.100 -0.083 0.000 0.838 221 G HN 0.810 nan 8.290 nan 0.000 0.566 222 A N 0.300 123.230 122.820 0.184 0.000 2.547 222 A HA 0.492 4.813 4.320 0.003 0.000 0.233 222 A C 1.853 179.476 177.584 0.065 0.000 1.067 222 A CA 1.278 53.392 52.037 0.129 0.000 0.763 222 A CB -0.383 18.717 19.000 0.167 0.000 1.007 222 A HN 2.634 nan 8.150 nan 0.000 0.506 223 G N 0.788 109.605 108.800 0.028 0.000 2.196 223 G HA2 -0.252 3.710 3.960 0.003 0.000 0.268 223 G HA3 -0.252 3.710 3.960 0.003 0.000 0.268 223 G C 0.597 175.465 174.900 -0.052 0.000 0.975 223 G CA 0.747 45.851 45.100 0.006 0.000 0.648 223 G HN 1.219 nan 8.290 nan 0.000 0.538 224 S N -0.809 114.827 115.700 -0.107 0.000 2.576 224 S HA 0.483 4.954 4.470 0.003 0.000 0.276 224 S C 0.385 174.935 174.600 -0.083 0.000 1.339 224 S CA -0.005 58.109 58.200 -0.144 0.000 1.039 224 S CB 1.963 65.046 63.200 -0.194 0.000 0.902 224 S HN 0.734 nan 8.310 nan 0.000 0.516 225 V N 3.737 123.605 119.914 -0.076 0.000 2.376 225 V HA 0.332 4.453 4.120 0.003 0.000 0.287 225 V C -0.490 175.572 176.094 -0.054 0.000 1.015 225 V CA -0.673 61.595 62.300 -0.053 0.000 0.834 225 V CB 1.368 33.167 31.823 -0.039 0.000 1.001 225 V HN 0.633 nan 8.190 nan 0.000 0.428 226 V N 6.845 126.730 119.914 -0.049 0.000 2.328 226 V HA 0.375 4.496 4.120 0.003 0.000 0.278 226 V C 0.578 176.650 176.094 -0.038 0.000 1.021 226 V CA -0.102 62.170 62.300 -0.047 0.000 0.838 226 V CB 1.442 33.237 31.823 -0.047 0.000 0.999 226 V HN 0.776 nan 8.190 nan 0.000 0.447 227 L N 3.527 124.729 121.223 -0.036 0.000 2.731 227 L HA 0.380 4.722 4.340 0.003 0.000 0.240 227 L C 0.590 177.442 176.870 -0.029 0.000 1.120 227 L CA 0.272 55.093 54.840 -0.033 0.000 0.913 227 L CB 0.340 42.381 42.059 -0.030 0.000 1.213 227 L HN 0.606 nan 8.230 nan 0.000 0.515 228 Q N -0.327 119.456 119.800 -0.028 0.000 2.413 228 Q HA 0.408 4.749 4.340 0.003 0.000 0.276 228 Q C -0.552 175.434 176.000 -0.023 0.000 1.099 228 Q CA -0.621 55.168 55.803 -0.023 0.000 0.814 228 Q CB 2.593 31.319 28.738 -0.021 0.000 1.379 228 Q HN -0.014 nan 8.270 nan 0.000 0.436 229 S N 0.666 116.354 115.700 -0.019 0.000 2.558 229 S HA 0.133 4.604 4.470 0.003 0.000 0.288 229 S C -0.200 174.389 174.600 -0.019 0.000 1.318 229 S CA -0.366 57.823 58.200 -0.018 0.000 1.056 229 S CB 0.428 63.620 63.200 -0.014 0.000 0.853 229 S HN 0.321 nan 8.310 nan 0.000 0.505 230 V N 5.462 125.363 119.914 -0.022 0.000 2.417 230 V HA 0.334 4.455 4.120 0.003 0.000 0.291 230 V C -2.154 173.929 176.094 -0.020 0.000 1.024 230 V CA -2.077 60.209 62.300 -0.022 0.000 0.861 230 V CB 1.448 33.253 31.823 -0.030 0.000 0.985 230 V HN 0.650 nan 8.190 nan 0.000 0.436 231 P HA 0.155 nan 4.420 nan 0.000 0.268 231 P C -0.287 177.005 177.300 -0.014 0.000 1.208 231 P CA -0.015 63.085 63.100 -0.000 0.000 0.777 231 P CB 0.467 32.177 31.700 0.017 0.000 0.875 232 A N 2.038 124.847 122.820 -0.019 0.000 2.520 232 A HA 0.071 4.393 4.320 0.003 0.000 0.235 232 A C 0.110 177.679 177.584 -0.024 0.000 1.065 232 A CA 0.242 52.212 52.037 -0.111 0.000 0.764 232 A CB -1.212 17.733 19.000 -0.092 0.000 1.002 232 A HN 0.843 nan 8.150 nan 0.000 0.502 233 H N -0.892 118.185 119.070 0.011 0.000 2.820 233 H HA -0.159 4.398 4.556 0.003 0.000 0.295 233 H C 0.357 175.693 175.328 0.014 0.000 1.187 233 H CA 1.274 57.329 56.048 0.013 0.000 1.144 233 H CB -2.296 27.473 29.762 0.012 0.000 1.354 233 H HN 1.049 nan 8.280 nan 0.000 0.395 234 T N -3.439 111.153 114.554 0.064 0.000 2.916 234 T HA 0.622 4.974 4.350 0.003 0.000 0.292 234 T C 0.239 174.959 174.700 0.032 0.000 1.055 234 T CA -0.813 61.317 62.100 0.051 0.000 1.009 234 T CB 2.655 71.544 68.868 0.035 0.000 1.118 234 T HN 0.096 nan 8.240 nan 0.000 0.497 235 T N 1.964 116.542 114.554 0.040 0.000 2.749 235 T HA 0.685 5.036 4.350 0.003 0.000 0.287 235 T C -0.145 174.556 174.700 0.002 0.000 0.970 235 T CA -0.509 61.613 62.100 0.038 0.000 0.980 235 T CB 0.706 69.624 68.868 0.083 0.000 0.924 235 T HN 1.013 nan 8.240 nan 0.000 0.456 236 A N 2.631 125.427 122.820 -0.039 0.000 2.342 236 A HA 0.947 5.268 4.320 0.003 0.000 0.323 236 A C -0.326 177.142 177.584 -0.194 0.000 1.125 236 A CA -0.750 51.236 52.037 -0.085 0.000 0.785 236 A CB 1.049 20.007 19.000 -0.070 0.000 1.221 236 A HN 1.080 nan 8.150 nan 0.000 0.463 237 A N 0.912 123.579 122.820 -0.255 0.000 2.587 237 A HA 1.004 5.326 4.320 0.003 0.000 0.293 237 A C 0.081 177.480 177.584 -0.308 0.000 1.087 237 A CA 0.018 51.753 52.037 -0.503 0.000 0.692 237 A CB 1.068 19.446 19.000 -1.037 0.000 1.291 237 A HN 2.883 nan 8.150 nan 0.000 0.407 238 G N -1.590 107.023 108.800 -0.312 0.000 2.555 238 G HA2 0.403 4.364 3.960 0.003 0.000 0.686 238 G HA3 0.403 4.364 3.960 0.003 0.000 0.686 238 G C -1.090 173.751 174.900 -0.098 0.000 1.275 238 G CA -0.279 44.735 45.100 -0.144 0.000 0.871 238 G HN 1.775 nan 8.290 nan 0.000 0.603 239 V N 2.850 122.732 119.914 -0.054 0.000 2.305 239 V HA 0.520 4.642 4.120 0.003 0.000 0.275 239 V C -1.292 174.786 176.094 -0.028 0.000 1.020 239 V CA -0.808 61.469 62.300 -0.039 0.000 0.811 239 V CB 0.660 32.468 31.823 -0.024 0.000 1.031 239 V HN 0.842 nan 8.190 nan 0.000 0.439 240 P HA 0.644 nan 4.420 nan 0.000 0.278 240 P C -0.355 176.912 177.300 -0.054 0.000 1.266 240 P CA -0.490 62.586 63.100 -0.040 0.000 0.807 240 P CB 0.841 32.522 31.700 -0.032 0.000 1.094 241 A N 1.212 123.992 122.820 -0.067 0.000 2.363 241 A HA 0.496 4.817 4.320 0.003 0.000 0.270 241 A C 0.324 177.871 177.584 -0.061 0.000 1.121 241 A CA -0.196 51.789 52.037 -0.087 0.000 0.800 241 A CB 0.015 18.953 19.000 -0.105 0.000 1.052 241 A HN 0.441 nan 8.150 nan 0.000 0.493 242 R N 1.002 121.466 120.500 -0.059 0.000 2.912 242 R HA 0.494 4.836 4.340 0.003 0.000 0.262 242 R C -1.043 175.236 176.300 -0.035 0.000 1.057 242 R CA -1.039 55.039 56.100 -0.037 0.000 0.981 242 R CB 1.076 31.363 30.300 -0.022 0.000 1.201 242 R HN 0.623 nan 8.270 nan 0.000 0.484 243 I N 1.439 121.999 120.570 -0.018 0.000 2.668 243 I HA -0.075 4.097 4.170 0.003 0.000 0.285 243 I C 1.308 177.429 176.117 0.005 0.000 1.168 243 I CA 0.671 61.968 61.300 -0.006 0.000 1.424 243 I CB 0.543 38.545 38.000 0.004 0.000 1.377 243 I HN 0.316 nan 8.210 nan 0.000 0.560 244 V N 4.915 124.839 119.914 0.016 0.000 3.570 244 V HA 0.557 4.679 4.120 0.003 0.000 0.257 244 V C 0.905 177.033 176.094 0.057 0.000 1.272 244 V CA 1.038 63.364 62.300 0.042 0.000 1.079 244 V CB 0.211 32.072 31.823 0.063 0.000 0.829 244 V HN 1.008 nan 8.190 nan 0.000 0.454 245 G N -0.138 108.693 108.800 0.052 0.000 2.441 245 G HA2 0.353 4.315 3.960 0.003 0.000 0.225 245 G HA3 0.353 4.315 3.960 0.003 0.000 0.225 245 G C -1.668 173.264 174.900 0.054 0.000 1.200 245 G CA -0.651 44.482 45.100 0.054 0.000 0.947 245 G HN 0.065 nan 8.290 nan 0.000 0.484 246 K N 0.709 121.143 120.400 0.058 0.000 2.464 246 K HA 0.560 4.882 4.320 0.003 0.000 0.253 246 K C -2.810 173.831 176.600 0.068 0.000 0.933 246 K CA -1.511 54.815 56.287 0.065 0.000 0.801 246 K CB 2.876 35.412 32.500 0.060 0.000 1.271 246 K HN 0.251 nan 8.250 nan 0.000 0.430 247 P HA 0.062 nan 4.420 nan 0.000 0.272 247 P C -0.176 177.159 177.300 0.059 0.000 1.230 247 P CA -0.152 62.992 63.100 0.073 0.000 0.788 247 P CB 0.648 32.395 31.700 0.079 0.000 0.949 248 E N -0.415 119.811 120.200 0.043 0.000 2.435 248 E HA 0.009 4.360 4.350 0.003 0.000 0.195 248 E C 0.317 176.932 176.600 0.025 0.000 1.029 248 E CA 0.297 56.712 56.400 0.024 0.000 0.865 248 E CB 0.234 29.936 29.700 0.002 0.000 0.833 248 E HN 0.519 nan 8.360 nan 0.000 0.510 249 S N -0.935 114.789 115.700 0.039 0.000 2.664 249 S HA 0.214 4.686 4.470 0.003 0.000 0.304 249 S C 0.331 174.972 174.600 0.069 0.000 1.099 249 S CA -0.848 57.377 58.200 0.041 0.000 1.003 249 S CB 1.929 65.151 63.200 0.036 0.000 1.092 249 S HN -0.120 nan 8.310 nan 0.000 0.525 250 D N 0.169 120.611 120.400 0.070 0.000 2.249 250 D HA 0.099 4.740 4.640 0.003 0.000 0.205 250 D C -0.063 176.329 176.300 0.153 0.000 0.962 250 D CA 0.900 54.970 54.000 0.117 0.000 0.860 250 D CB 0.178 41.016 40.800 0.063 0.000 0.955 250 D HN 0.521 nan 8.370 nan 0.000 0.505 251 K N 0.097 120.550 120.400 0.089 0.000 2.530 251 K HA 0.225 4.546 4.320 0.003 0.000 0.230 251 K C -2.151 174.478 176.600 0.048 0.000 1.002 251 K CA -1.620 54.705 56.287 0.063 0.000 1.014 251 K CB 2.223 34.753 32.500 0.050 0.000 1.286 251 K HN -0.090 nan 8.250 nan 0.000 0.480 252 P HA -0.212 nan 4.420 nan 0.000 0.218 252 P C 1.267 178.589 177.300 0.036 0.000 1.148 252 P CA 1.129 64.256 63.100 0.044 0.000 0.822 252 P CB 0.225 31.952 31.700 0.045 0.000 0.784 253 S N -1.665 114.051 115.700 0.027 0.000 2.528 253 S HA -0.104 4.368 4.470 0.003 0.000 0.244 253 S C 1.528 176.142 174.600 0.023 0.000 0.982 253 S CA 0.974 59.188 58.200 0.023 0.000 0.953 253 S CB -1.029 62.181 63.200 0.016 0.000 0.754 253 S HN -0.006 nan 8.310 nan 0.000 0.529 254 L N 0.494 121.732 121.223 0.026 0.000 2.556 254 L HA 0.407 4.749 4.340 0.003 0.000 0.226 254 L C 1.975 178.858 176.870 0.022 0.000 1.089 254 L CA 0.830 55.684 54.840 0.022 0.000 0.864 254 L CB 0.115 42.188 42.059 0.024 0.000 1.067 254 L HN 0.213 nan 8.230 nan 0.000 0.477 255 D N -0.769 119.648 120.400 0.029 0.000 2.380 255 D HA 0.028 4.670 4.640 0.003 0.000 0.212 255 D C 1.001 177.325 176.300 0.039 0.000 1.021 255 D CA 0.392 54.410 54.000 0.030 0.000 0.884 255 D CB 0.558 41.378 40.800 0.033 0.000 1.001 255 D HN -0.046 nan 8.370 nan 0.000 0.506 256 M N 1.314 120.941 119.600 0.045 0.000 2.576 256 M HA -0.197 4.285 4.480 0.003 0.000 0.200 256 M C -0.392 175.957 176.300 0.082 0.000 0.487 256 M CA 0.428 55.761 55.300 0.054 0.000 0.553 256 M CB -2.581 30.043 32.600 0.040 0.000 2.042 256 M HN 0.063 nan 8.290 nan 0.000 0.758 257 D N 1.618 122.078 120.400 0.100 0.000 2.338 257 D HA 0.170 4.812 4.640 0.003 0.000 0.255 257 D C 0.999 177.424 176.300 0.208 0.000 1.237 257 D CA 0.133 54.236 54.000 0.171 0.000 0.883 257 D CB 0.744 41.613 40.800 0.115 0.000 1.087 257 D HN 0.267 nan 8.370 nan 0.000 0.485 258 Q N 2.283 122.203 119.800 0.200 0.000 2.424 258 Q HA -0.034 4.308 4.340 0.003 0.000 0.204 258 Q C -0.166 175.849 176.000 0.024 0.000 0.933 258 Q CA 0.330 56.172 55.803 0.065 0.000 0.929 258 Q CB -0.097 28.603 28.738 -0.064 0.000 1.037 258 Q HN 0.589 nan 8.270 nan 0.000 0.511 259 H N 0.879 119.933 119.070 -0.026 0.000 3.026 259 H HA 0.044 4.601 4.556 0.003 0.000 0.289 259 H C -0.354 174.963 175.328 -0.019 0.000 1.022 259 H CA -0.081 55.900 56.048 -0.110 0.000 1.477 259 H CB -0.669 29.047 29.762 -0.077 0.000 1.510 259 H HN 0.005 nan 8.280 nan 0.000 0.535 260 F N 0.516 120.522 119.950 0.093 0.000 2.334 260 F HA 0.376 4.904 4.527 0.003 0.000 0.343 260 F C -0.485 175.348 175.800 0.055 0.000 1.136 260 F CA -1.381 56.657 58.000 0.062 0.000 1.237 260 F CB -0.014 39.007 39.000 0.034 0.000 1.525 260 F HN 0.258 nan 8.300 nan 0.000 0.528 261 N N 2.991 121.768 118.700 0.128 0.000 2.400 261 N HA 0.453 5.195 4.740 0.003 0.000 0.267 261 N C 0.513 176.084 175.510 0.102 0.000 1.208 261 N CA 0.670 53.760 53.050 0.068 0.000 0.951 261 N CB 0.987 39.503 38.487 0.048 0.000 1.227 261 N HN 1.050 nan 8.380 nan 0.000 0.488 262 G N 0.000 108.867 108.800 0.112 0.000 5.446 262 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 262 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 262 G CA 0.000 45.168 45.100 0.114 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925