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 2gnv_1_A DATA FIRST_RESID 8 DATA SEQUENCE AVAVSFSEEQ EALVLKSWAI LKKDSANIAL RFLLKIFEVA PSASQMFSFL DATA SEQUENCE RNSDVPLEKN PKLKTHAMSV FVMTCEAAAQ LRKAGKVTVR DTTLKRLGAT DATA SEQUENCE HLKYGVGDAH FEVVKFALLD TIKEEVPADM WSPAMKSAWS EAYDHLVAAI DATA SEQUENCE KQEMKPAE 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.592 177.584 0.014 0.000 1.274 8 A CA 0.000 52.041 52.037 0.007 0.000 0.836 8 A CB 0.000 19.003 19.000 0.006 0.000 0.831 9 V N 0.812 120.742 119.914 0.026 0.000 2.531 9 V HA 0.664 4.784 4.120 -0.000 0.000 0.301 9 V C 0.681 176.811 176.094 0.060 0.000 1.034 9 V CA -0.173 62.152 62.300 0.041 0.000 0.865 9 V CB 1.512 33.363 31.823 0.046 0.000 0.995 9 V HN 1.908 nan 8.190 nan 0.000 0.424 10 A N 4.928 127.780 122.820 0.054 0.000 2.496 10 A HA 0.422 4.741 4.320 -0.000 0.000 0.278 10 A C 0.020 177.645 177.584 0.068 0.000 1.137 10 A CA 0.137 52.202 52.037 0.047 0.000 0.805 10 A CB -0.278 18.744 19.000 0.036 0.000 1.077 10 A HN 0.724 nan 8.150 nan 0.000 0.513 11 V N 3.640 123.576 119.914 0.036 0.000 2.530 11 V HA 0.324 4.443 4.120 -0.000 0.000 0.282 11 V C 1.137 177.239 176.094 0.013 0.000 1.048 11 V CA 0.927 63.226 62.300 -0.001 0.000 0.997 11 V CB 1.401 33.183 31.823 -0.069 0.000 0.987 11 V HN 1.128 nan 8.190 nan 0.000 0.477 12 S N 3.632 119.354 115.700 0.035 0.000 2.952 12 S HA 0.292 4.762 4.470 -0.000 0.000 0.251 12 S C -0.241 174.376 174.600 0.028 0.000 1.021 12 S CA -0.337 57.880 58.200 0.027 0.000 1.067 12 S CB -0.185 63.028 63.200 0.022 0.000 1.002 12 S HN 0.410 nan 8.310 nan 0.000 0.574 13 F N 4.685 124.572 119.950 -0.106 0.000 2.502 13 F HA 0.453 4.979 4.527 -0.000 0.000 0.371 13 F C 0.870 176.615 175.800 -0.092 0.000 1.083 13 F CA -0.012 57.921 58.000 -0.112 0.000 1.174 13 F CB 0.559 39.461 39.000 -0.164 0.000 1.096 13 F HN 0.408 nan 8.300 nan 0.000 0.545 14 S N 3.787 119.236 115.700 -0.418 0.000 2.730 14 S HA 0.274 4.743 4.470 -0.000 0.000 0.284 14 S C 0.999 175.449 174.600 -0.251 0.000 1.153 14 S CA -0.726 57.324 58.200 -0.250 0.000 0.995 14 S CB 1.449 64.508 63.200 -0.234 0.000 1.058 14 S HN 0.744 nan 8.310 nan 0.000 0.552 15 E N 0.392 120.511 120.200 -0.135 0.000 2.153 15 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 15 E C 1.536 178.057 176.600 -0.131 0.000 0.988 15 E CA 1.272 57.614 56.400 -0.096 0.000 0.811 15 E CB -0.119 29.544 29.700 -0.061 0.000 0.746 15 E HN 0.736 nan 8.360 nan 0.000 0.466 16 E N 0.430 120.530 120.200 -0.166 0.000 2.047 16 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 16 E C 2.121 178.585 176.600 -0.227 0.000 0.987 16 E CA 1.068 57.369 56.400 -0.164 0.000 0.799 16 E CB -0.061 29.547 29.700 -0.154 0.000 0.752 16 E HN 0.252 nan 8.360 nan 0.000 0.449 17 Q N 0.190 119.756 119.800 -0.391 0.000 2.079 17 Q HA -0.185 4.155 4.340 -0.000 0.000 0.200 17 Q C 2.212 177.978 176.000 -0.390 0.000 0.974 17 Q CA 1.245 56.710 55.803 -0.564 0.000 0.840 17 Q CB -0.064 27.955 28.738 -1.199 0.000 0.898 17 Q HN 0.328 nan 8.270 nan 0.000 0.430 18 E N 0.420 120.465 120.200 -0.259 0.000 2.077 18 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 18 E C 1.892 178.461 176.600 -0.050 0.000 0.989 18 E CA 0.926 57.348 56.400 0.036 0.000 0.800 18 E CB -0.025 29.745 29.700 0.116 0.000 0.746 18 E HN 0.329 nan 8.360 nan 0.000 0.452 19 A N 1.036 123.811 122.820 -0.074 0.000 1.933 19 A HA -0.134 4.185 4.320 -0.000 0.000 0.218 19 A C 2.190 179.748 177.584 -0.044 0.000 1.175 19 A CA 0.943 52.953 52.037 -0.046 0.000 0.628 19 A CB -0.545 18.428 19.000 -0.044 0.000 0.814 19 A HN 0.284 nan 8.150 nan 0.000 0.444 20 L N -0.770 120.402 121.223 -0.086 0.000 2.056 20 L HA -0.152 4.187 4.340 -0.000 0.000 0.207 20 L C 2.540 179.381 176.870 -0.048 0.000 1.078 20 L CA 1.002 55.805 54.840 -0.061 0.000 0.749 20 L CB -0.580 41.416 42.059 -0.105 0.000 0.901 20 L HN 0.244 nan 8.230 nan 0.000 0.433 21 V N 0.157 119.932 119.914 -0.231 0.000 2.261 21 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 21 V C 2.410 178.432 176.094 -0.119 0.000 1.047 21 V CA 1.748 63.718 62.300 -0.551 0.000 1.015 21 V CB -0.350 30.997 31.823 -0.794 0.000 0.642 21 V HN 0.323 nan 8.190 nan 0.000 0.446 22 L N 0.348 121.557 121.223 -0.023 0.000 2.046 22 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 22 L C 2.670 179.662 176.870 0.204 0.000 1.077 22 L CA 2.348 57.266 54.840 0.131 0.000 0.747 22 L CB -0.678 41.426 42.059 0.076 0.000 0.896 22 L HN 0.480 nan 8.230 nan 0.000 0.432 23 K N -0.064 120.421 120.400 0.141 0.000 2.155 23 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 23 K C 2.115 178.833 176.600 0.197 0.000 1.052 23 K CA 1.472 57.839 56.287 0.133 0.000 0.948 23 K CB -0.230 32.320 32.500 0.084 0.000 0.728 23 K HN 0.287 nan 8.250 nan 0.000 0.448 24 S N 0.526 116.406 115.700 0.300 0.000 2.406 24 S HA -0.156 4.313 4.470 -0.000 0.000 0.228 24 S C 1.865 176.778 174.600 0.521 0.000 1.020 24 S CA 0.335 58.783 58.200 0.415 0.000 0.965 24 S CB -1.106 62.452 63.200 0.597 0.000 0.798 24 S HN 0.616 nan 8.310 nan 0.000 0.488 25 W N 2.498 124.029 121.300 0.384 0.000 2.355 25 W HA -0.135 4.524 4.660 -0.001 0.000 0.309 25 W C 2.476 179.100 176.519 0.175 0.000 1.206 25 W CA 1.006 58.559 57.345 0.347 0.000 1.284 25 W CB -0.378 29.269 29.460 0.312 0.000 1.145 25 W HN 0.446 nan 8.180 nan 0.000 0.502 26 A N 1.135 123.970 122.820 0.025 0.000 1.948 26 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 26 A C 1.914 179.420 177.584 -0.130 0.000 1.177 26 A CA 2.132 54.087 52.037 -0.136 0.000 0.636 26 A CB -1.126 17.863 19.000 -0.020 0.000 0.815 26 A HN 0.427 nan 8.150 nan 0.000 0.449 27 I N -0.347 120.214 120.570 -0.016 0.000 2.226 27 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 27 I C 2.296 178.365 176.117 -0.081 0.000 1.100 27 I CA 1.103 62.392 61.300 -0.018 0.000 1.374 27 I CB -0.324 37.709 38.000 0.056 0.000 1.057 27 I HN 0.318 nan 8.210 nan 0.000 0.413 28 L N 0.511 121.677 121.223 -0.095 0.000 2.131 28 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 28 L C 2.333 179.024 176.870 -0.297 0.000 1.092 28 L CA 1.402 56.145 54.840 -0.161 0.000 0.759 28 L CB -0.706 41.303 42.059 -0.084 0.000 0.903 28 L HN 0.261 nan 8.230 nan 0.000 0.435 29 K N 0.349 120.475 120.400 -0.457 0.000 2.439 29 K HA -0.083 4.237 4.320 -0.000 0.000 0.197 29 K C 1.722 178.175 176.600 -0.245 0.000 1.041 29 K CA 0.572 56.592 56.287 -0.445 0.000 0.970 29 K CB 0.024 32.184 32.500 -0.568 0.000 0.773 29 K HN 0.394 nan 8.250 nan 0.000 0.479 30 K N 0.627 120.918 120.400 -0.183 0.000 2.432 30 K HA -0.081 4.239 4.320 -0.000 0.000 0.196 30 K C 0.396 176.938 176.600 -0.096 0.000 1.038 30 K CA 0.811 57.028 56.287 -0.117 0.000 0.986 30 K CB 0.171 32.620 32.500 -0.085 0.000 0.782 30 K HN 0.014 nan 8.250 nan 0.000 0.485 31 D N 0.032 120.367 120.400 -0.108 0.000 3.078 31 D HA 0.081 4.720 4.640 -0.000 0.000 0.363 31 D C 0.580 176.822 176.300 -0.097 0.000 1.391 31 D CA -0.067 53.883 54.000 -0.084 0.000 0.754 31 D CB 0.333 41.094 40.800 -0.064 0.000 1.238 31 D HN -0.197 nan 8.370 nan 0.000 0.500 32 S N -0.392 115.239 115.700 -0.115 0.000 2.348 32 S HA -0.148 4.322 4.470 -0.000 0.000 0.221 32 S C 2.101 176.650 174.600 -0.085 0.000 1.033 32 S CA 1.686 59.811 58.200 -0.126 0.000 1.010 32 S CB -0.030 63.094 63.200 -0.126 0.000 0.891 32 S HN 0.455 nan 8.310 nan 0.000 0.442 33 A N 2.090 124.875 122.820 -0.059 0.000 1.883 33 A HA -0.149 4.170 4.320 -0.000 0.000 0.217 33 A C 2.009 179.573 177.584 -0.033 0.000 1.186 33 A CA 1.968 53.982 52.037 -0.038 0.000 0.624 33 A CB -0.899 18.083 19.000 -0.030 0.000 0.822 33 A HN 0.616 nan 8.150 nan 0.000 0.444 34 N N -0.125 118.552 118.700 -0.038 0.000 2.216 34 N HA -0.013 4.727 4.740 -0.000 0.000 0.183 34 N C 1.661 177.156 175.510 -0.026 0.000 1.017 34 N CA 1.277 54.310 53.050 -0.028 0.000 0.861 34 N CB -0.400 38.070 38.487 -0.029 0.000 0.986 34 N HN 0.558 nan 8.380 nan 0.000 0.428 35 I N 1.081 121.622 120.570 -0.049 0.000 2.252 35 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 35 I C 2.285 178.379 176.117 -0.039 0.000 1.102 35 I CA 0.800 62.064 61.300 -0.059 0.000 1.385 35 I CB -0.270 37.661 38.000 -0.114 0.000 1.064 35 I HN 0.047 nan 8.210 nan 0.000 0.414 36 A N 0.861 123.649 122.820 -0.054 0.000 1.883 36 A HA -0.244 4.075 4.320 -0.000 0.000 0.217 36 A C 2.257 179.901 177.584 0.100 0.000 1.186 36 A CA 1.668 53.711 52.037 0.010 0.000 0.624 36 A CB -0.902 18.093 19.000 -0.007 0.000 0.822 36 A HN 0.377 nan 8.150 nan 0.000 0.444 37 L N -0.113 121.135 121.223 0.042 0.000 2.042 37 L HA -0.149 4.190 4.340 -0.000 0.000 0.210 37 L C 2.449 179.347 176.870 0.047 0.000 1.076 37 L CA 2.006 56.865 54.840 0.031 0.000 0.749 37 L CB -0.573 41.487 42.059 0.002 0.000 0.893 37 L HN 0.360 nan 8.230 nan 0.000 0.432 38 R N -1.675 118.858 120.500 0.055 0.000 2.092 38 R HA -0.175 4.165 4.340 -0.000 0.000 0.231 38 R C 2.250 178.620 176.300 0.117 0.000 1.119 38 R CA 1.583 57.720 56.100 0.062 0.000 0.970 38 R CB -0.669 29.656 30.300 0.042 0.000 0.864 38 R HN 0.400 nan 8.270 nan 0.000 0.440 39 F N 1.760 121.711 119.950 0.002 0.000 2.126 39 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 39 F C 1.783 177.627 175.800 0.074 0.000 1.096 39 F CA 1.451 59.480 58.000 0.049 0.000 1.255 39 F CB -0.237 38.801 39.000 0.063 0.000 0.997 39 F HN -0.105 nan 8.300 nan 0.000 0.479 40 L N -0.264 120.940 121.223 -0.031 0.000 2.093 40 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 40 L C 2.381 179.206 176.870 -0.074 0.000 1.085 40 L CA 1.026 55.787 54.840 -0.131 0.000 0.755 40 L CB -0.705 41.338 42.059 -0.026 0.000 0.904 40 L HN 0.219 nan 8.230 nan 0.000 0.435 41 L N -0.823 120.391 121.223 -0.015 0.000 2.313 41 L HA -0.101 4.239 4.340 -0.000 0.000 0.214 41 L C 2.631 179.547 176.870 0.077 0.000 1.119 41 L CA 0.443 55.311 54.840 0.047 0.000 0.809 41 L CB -0.412 41.666 42.059 0.031 0.000 0.933 41 L HN 0.140 nan 8.230 nan 0.000 0.449 42 K N 0.692 121.097 120.400 0.007 0.000 2.025 42 K HA -0.092 4.227 4.320 -0.000 0.000 0.207 42 K C 2.072 178.675 176.600 0.005 0.000 1.049 42 K CA 1.320 57.616 56.287 0.016 0.000 0.933 42 K CB -0.207 32.289 32.500 -0.007 0.000 0.714 42 K HN 0.126 nan 8.250 nan 0.000 0.438 43 I N 0.468 120.970 120.570 -0.113 0.000 2.127 43 I HA -0.293 3.877 4.170 -0.000 0.000 0.241 43 I C 2.392 178.528 176.117 0.031 0.000 1.075 43 I CA 1.241 62.495 61.300 -0.077 0.000 1.334 43 I CB -1.085 36.806 38.000 -0.181 0.000 1.040 43 I HN 0.048 nan 8.210 nan 0.000 0.405 44 F N 1.794 121.707 119.950 -0.062 0.000 2.171 44 F HA -0.224 4.303 4.527 -0.001 0.000 0.300 44 F C 2.621 178.414 175.800 -0.011 0.000 1.090 44 F CA 1.847 59.833 58.000 -0.024 0.000 1.293 44 F CB -0.202 38.785 39.000 -0.022 0.000 1.013 44 F HN 0.130 nan 8.300 nan 0.000 0.486 45 E N -0.195 120.045 120.200 0.065 0.000 2.077 45 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 45 E C 2.134 178.680 176.600 -0.089 0.000 0.989 45 E CA 1.715 58.106 56.400 -0.016 0.000 0.800 45 E CB -0.093 29.652 29.700 0.075 0.000 0.746 45 E HN 0.354 nan 8.360 nan 0.000 0.452 46 V N 0.107 119.991 119.914 -0.049 0.000 2.535 46 V HA 0.032 4.152 4.120 -0.000 0.000 0.246 46 V C 0.943 176.967 176.094 -0.116 0.000 1.045 46 V CA 1.243 63.499 62.300 -0.073 0.000 1.058 46 V CB 0.411 32.218 31.823 -0.028 0.000 0.689 46 V HN 0.319 nan 8.190 nan 0.000 0.461 47 A N -0.531 122.222 122.820 -0.113 0.000 3.156 47 A HA 0.587 4.907 4.320 -0.000 0.000 0.311 47 A C -1.851 175.660 177.584 -0.121 0.000 1.129 47 A CA -0.775 51.204 52.037 -0.097 0.000 0.809 47 A CB 0.521 19.511 19.000 -0.017 0.000 1.257 47 A HN 0.210 nan 8.150 nan 0.000 0.491 48 P HA -0.278 nan 4.420 nan 0.000 0.216 48 P C 2.007 179.279 177.300 -0.047 0.000 1.154 48 P CA 2.452 65.319 63.100 -0.388 0.000 0.865 48 P CB 0.090 31.462 31.700 -0.547 0.000 0.789 49 S N -0.070 115.618 115.700 -0.020 0.000 2.365 49 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 49 S C 2.138 176.796 174.600 0.097 0.000 1.039 49 S CA 1.627 59.859 58.200 0.053 0.000 1.033 49 S CB -1.567 61.671 63.200 0.064 0.000 0.887 49 S HN 0.185 nan 8.310 nan 0.000 0.447 50 A N 1.577 124.478 122.820 0.134 0.000 1.884 50 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 50 A C 2.541 180.239 177.584 0.190 0.000 1.197 50 A CA 2.489 54.613 52.037 0.145 0.000 0.637 50 A CB -1.679 17.438 19.000 0.195 0.000 0.827 50 A HN 0.660 nan 8.150 nan 0.000 0.450 51 S N -0.919 114.906 115.700 0.208 0.000 2.368 51 S HA -0.227 4.243 4.470 -0.000 0.000 0.225 51 S C 2.099 176.888 174.600 0.314 0.000 1.030 51 S CA 1.760 60.124 58.200 0.273 0.000 0.999 51 S CB -0.372 63.023 63.200 0.325 0.000 0.844 51 S HN 0.684 nan 8.310 nan 0.000 0.459 52 Q N -0.011 119.927 119.800 0.230 0.000 2.297 52 Q HA 0.099 4.439 4.340 -0.000 0.000 0.204 52 Q C 2.059 178.147 176.000 0.148 0.000 0.962 52 Q CA 0.960 56.874 55.803 0.187 0.000 0.879 52 Q CB -0.208 28.606 28.738 0.127 0.000 0.947 52 Q HN 0.579 nan 8.270 nan 0.000 0.462 53 M N -0.475 119.179 119.600 0.090 0.000 2.435 53 M HA -0.144 4.336 4.480 -0.000 0.000 0.262 53 M C 0.234 176.427 176.300 -0.179 0.000 1.065 53 M CA 1.175 56.442 55.300 -0.056 0.000 1.076 53 M CB 0.046 32.501 32.600 -0.242 0.000 1.403 53 M HN 0.128 nan 8.290 nan 0.000 0.454 54 F N 0.971 120.918 119.950 -0.005 0.000 2.843 54 F HA 0.153 4.680 4.527 -0.001 0.000 0.290 54 F C 1.217 177.052 175.800 0.058 0.000 1.221 54 F CA 0.170 58.159 58.000 -0.020 0.000 1.413 54 F CB -0.947 38.024 39.000 -0.049 0.000 1.019 54 F HN 0.259 nan 8.300 nan 0.000 0.512 55 S N -0.488 115.327 115.700 0.192 0.000 3.833 55 S HA -0.290 4.180 4.470 -0.000 0.000 0.638 55 S C -0.135 174.637 174.600 0.288 0.000 1.967 55 S CA 0.605 58.922 58.200 0.195 0.000 2.145 55 S CB -1.006 62.284 63.200 0.150 0.000 0.329 55 S HN 0.459 nan 8.310 nan 0.000 1.786 56 F N -1.342 118.643 119.950 0.059 0.000 2.201 56 F HA 0.338 4.865 4.527 -0.000 0.000 0.383 56 F C 1.247 177.067 175.800 0.034 0.000 0.855 56 F CA 0.497 58.525 58.000 0.045 0.000 0.989 56 F CB -0.734 38.291 39.000 0.041 0.000 1.171 56 F HN 0.457 nan 8.300 nan 0.000 0.591 57 L N 0.979 122.249 121.223 0.078 0.000 2.068 57 L HA 0.062 4.402 4.340 -0.000 0.000 0.204 57 L C 2.492 179.322 176.870 -0.067 0.000 1.076 57 L CA 1.715 56.554 54.840 -0.003 0.000 0.753 57 L CB -0.720 41.391 42.059 0.088 0.000 0.910 57 L HN 0.082 nan 8.230 nan 0.000 0.439 58 R N 0.129 120.613 120.500 -0.025 0.000 2.091 58 R HA -0.182 4.157 4.340 -0.000 0.000 0.238 58 R C 1.990 178.259 176.300 -0.050 0.000 1.136 58 R CA 1.940 58.027 56.100 -0.023 0.000 0.959 58 R CB -0.089 30.214 30.300 0.006 0.000 0.856 58 R HN 0.311 nan 8.270 nan 0.000 0.437 59 N N -0.523 118.132 118.700 -0.075 0.000 2.368 59 N HA -0.004 4.736 4.740 -0.000 0.000 0.176 59 N C 0.276 175.682 175.510 -0.173 0.000 1.021 59 N CA 0.993 53.986 53.050 -0.095 0.000 0.888 59 N CB 0.453 38.898 38.487 -0.070 0.000 0.995 59 N HN 0.086 nan 8.380 nan 0.000 0.437 60 S N 0.335 115.852 115.700 -0.305 0.000 3.358 60 S HA -0.186 4.284 4.470 -0.000 0.000 0.309 60 S C -0.752 173.551 174.600 -0.496 0.000 1.247 60 S CA 0.912 58.798 58.200 -0.524 0.000 0.961 60 S CB -1.615 61.403 63.200 -0.304 0.000 1.074 60 S HN 0.673 nan 8.310 nan 0.000 0.625 61 D N 1.237 121.436 120.400 -0.336 0.000 2.344 61 D HA 0.197 4.836 4.640 -0.000 0.000 0.253 61 D C 1.411 177.616 176.300 -0.160 0.000 1.255 61 D CA -0.222 53.666 54.000 -0.188 0.000 0.894 61 D CB 1.129 41.870 40.800 -0.099 0.000 1.067 61 D HN 0.146 nan 8.370 nan 0.000 0.492 62 V N 3.457 123.328 119.914 -0.071 0.000 2.220 62 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 62 V C -1.226 174.929 176.094 0.102 0.000 1.053 62 V CA 1.628 64.013 62.300 0.142 0.000 1.019 62 V CB -1.568 30.331 31.823 0.128 0.000 0.646 62 V HN 0.662 nan 8.190 nan 0.000 0.455 63 P HA 0.129 nan 4.420 nan 0.000 0.271 63 P C 0.732 178.013 177.300 -0.031 0.000 1.216 63 P CA 0.160 63.252 63.100 -0.013 0.000 0.776 63 P CB 0.526 32.209 31.700 -0.028 0.000 0.881 64 L N 2.460 123.631 121.223 -0.087 0.000 2.013 64 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 64 L C 1.722 178.545 176.870 -0.078 0.000 1.073 64 L CA 2.006 56.781 54.840 -0.109 0.000 0.753 64 L CB -0.440 41.477 42.059 -0.235 0.000 0.890 64 L HN 0.285 nan 8.230 nan 0.000 0.432 65 E N -0.254 119.900 120.200 -0.077 0.000 2.267 65 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 65 E C 1.953 178.533 176.600 -0.035 0.000 0.998 65 E CA 1.355 57.724 56.400 -0.052 0.000 0.830 65 E CB -0.093 29.578 29.700 -0.048 0.000 0.751 65 E HN 0.400 nan 8.360 nan 0.000 0.491 66 K N 0.057 120.438 120.400 -0.031 0.000 2.354 66 K HA 0.071 4.390 4.320 -0.000 0.000 0.194 66 K C 0.194 176.783 176.600 -0.018 0.000 1.045 66 K CA -0.091 56.182 56.287 -0.023 0.000 1.026 66 K CB 0.370 32.855 32.500 -0.025 0.000 0.866 66 K HN -0.082 nan 8.250 nan 0.000 0.530 67 N N 2.034 120.724 118.700 -0.017 0.000 2.427 67 N HA -0.003 4.736 4.740 -0.000 0.000 0.269 67 N C -1.896 173.612 175.510 -0.003 0.000 1.235 67 N CA -1.453 51.593 53.050 -0.006 0.000 0.934 67 N CB 1.286 39.774 38.487 0.002 0.000 1.121 67 N HN 0.069 nan 8.380 nan 0.000 0.480 68 P HA -0.145 nan 4.420 nan 0.000 0.216 68 P C 0.796 178.118 177.300 0.037 0.000 1.153 68 P CA 1.368 64.480 63.100 0.021 0.000 0.848 68 P CB 0.463 32.177 31.700 0.023 0.000 0.787 69 K N -0.185 120.249 120.400 0.057 0.000 2.074 69 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 69 K C 2.369 178.971 176.600 0.002 0.000 1.048 69 K CA 1.310 57.658 56.287 0.103 0.000 0.926 69 K CB -0.726 31.897 32.500 0.205 0.000 0.713 69 K HN 0.159 nan 8.250 nan 0.000 0.444 70 L N 0.950 122.101 121.223 -0.119 0.000 2.017 70 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 70 L C 2.300 179.133 176.870 -0.061 0.000 1.073 70 L CA 1.490 56.170 54.840 -0.266 0.000 0.745 70 L CB -0.367 41.558 42.059 -0.223 0.000 0.894 70 L HN 0.163 nan 8.230 nan 0.000 0.432 71 K N -0.693 119.705 120.400 -0.003 0.000 2.057 71 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 71 K C 2.076 178.717 176.600 0.067 0.000 1.049 71 K CA 1.766 58.075 56.287 0.037 0.000 0.931 71 K CB -0.325 32.190 32.500 0.024 0.000 0.714 71 K HN 0.198 nan 8.250 nan 0.000 0.440 72 T N 0.157 114.755 114.554 0.073 0.000 2.788 72 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 72 T C 1.635 176.413 174.700 0.130 0.000 1.044 72 T CA 1.071 63.229 62.100 0.096 0.000 1.139 72 T CB -0.242 68.685 68.868 0.099 0.000 0.867 72 T HN 0.336 nan 8.240 nan 0.000 0.454 73 H N 0.921 120.028 119.070 0.061 0.000 2.333 73 H HA 0.059 4.614 4.556 -0.000 0.000 0.302 73 H C 2.487 177.922 175.328 0.177 0.000 1.075 73 H CA 1.480 57.597 56.048 0.115 0.000 1.348 73 H CB -0.259 29.530 29.762 0.045 0.000 1.393 73 H HN 0.339 nan 8.280 nan 0.000 0.509 74 A N 1.370 124.331 122.820 0.236 0.000 1.903 74 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 74 A C 2.526 180.202 177.584 0.154 0.000 1.191 74 A CA 2.367 54.581 52.037 0.296 0.000 0.638 74 A CB -0.848 18.348 19.000 0.326 0.000 0.823 74 A HN 0.516 nan 8.150 nan 0.000 0.451 75 M N 0.207 119.869 119.600 0.104 0.000 2.080 75 M HA -0.113 4.366 4.480 -0.000 0.000 0.260 75 M C 2.190 178.550 176.300 0.100 0.000 1.068 75 M CA 2.370 57.739 55.300 0.117 0.000 1.109 75 M CB -0.671 31.997 32.600 0.114 0.000 1.342 75 M HN 0.324 nan 8.290 nan 0.000 0.405 76 S N -0.470 115.253 115.700 0.038 0.000 2.359 76 S HA -0.142 4.327 4.470 -0.000 0.000 0.224 76 S C 1.931 176.510 174.600 -0.036 0.000 1.035 76 S CA 1.611 59.803 58.200 -0.013 0.000 1.018 76 S CB -0.741 62.422 63.200 -0.063 0.000 0.876 76 S HN 0.428 nan 8.310 nan 0.000 0.448 77 V N 1.022 120.909 119.914 -0.045 0.000 2.287 77 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 77 V C 1.921 177.964 176.094 -0.084 0.000 1.053 77 V CA 1.881 64.169 62.300 -0.019 0.000 1.027 77 V CB -0.837 31.035 31.823 0.082 0.000 0.646 77 V HN 0.409 nan 8.190 nan 0.000 0.447 78 F N -0.586 119.237 119.950 -0.212 0.000 2.128 78 F HA -0.121 4.406 4.527 -0.001 0.000 0.295 78 F C 2.345 177.836 175.800 -0.515 0.000 1.100 78 F CA 1.631 59.414 58.000 -0.361 0.000 1.260 78 F CB -0.596 38.096 39.000 -0.513 0.000 1.009 78 F HN -0.107 nan 8.300 nan 0.000 0.476 79 V N 0.184 119.950 119.914 -0.246 0.000 2.261 79 V HA -0.352 3.768 4.120 -0.000 0.000 0.246 79 V C 2.314 178.300 176.094 -0.180 0.000 1.047 79 V CA 1.969 64.119 62.300 -0.249 0.000 1.015 79 V CB -0.547 31.264 31.823 -0.020 0.000 0.642 79 V HN 0.324 nan 8.190 nan 0.000 0.446 80 M N -0.647 118.887 119.600 -0.110 0.000 2.213 80 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 80 M C 2.194 178.415 176.300 -0.132 0.000 1.062 80 M CA 1.957 57.198 55.300 -0.099 0.000 1.105 80 M CB -0.756 31.804 32.600 -0.067 0.000 1.385 80 M HN 0.393 nan 8.290 nan 0.000 0.417 81 T N -0.083 114.394 114.554 -0.129 0.000 2.821 81 T HA -0.132 4.217 4.350 -0.000 0.000 0.267 81 T C 1.888 176.464 174.700 -0.208 0.000 1.046 81 T CA 1.155 63.190 62.100 -0.108 0.000 1.139 81 T CB -0.419 68.474 68.868 0.041 0.000 0.871 81 T HN 0.460 nan 8.240 nan 0.000 0.454 82 C N 1.571 120.705 119.300 -0.276 0.000 2.429 82 C HA -0.056 4.404 4.460 -0.000 0.000 0.277 82 C C 2.754 177.603 174.990 -0.236 0.000 1.262 82 C CA 0.526 59.339 59.018 -0.340 0.000 1.733 82 C CB -0.960 26.529 27.740 -0.417 0.000 2.010 82 C HN 0.632 nan 8.230 nan 0.000 0.483 83 E N 0.940 121.030 120.200 -0.183 0.000 2.077 83 E HA -0.173 4.176 4.350 -0.000 0.000 0.193 83 E C 2.366 178.862 176.600 -0.174 0.000 0.989 83 E CA 1.331 57.648 56.400 -0.138 0.000 0.800 83 E CB -0.299 29.343 29.700 -0.098 0.000 0.746 83 E HN 0.674 nan 8.360 nan 0.000 0.452 84 A N 1.718 124.414 122.820 -0.207 0.000 1.908 84 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 84 A C 2.427 179.761 177.584 -0.416 0.000 1.181 84 A CA 1.775 53.654 52.037 -0.262 0.000 0.627 84 A CB -0.707 18.148 19.000 -0.241 0.000 0.818 84 A HN 0.301 nan 8.150 nan 0.000 0.445 85 A N -0.008 122.538 122.820 -0.456 0.000 1.873 85 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 85 A C 2.553 179.946 177.584 -0.318 0.000 1.193 85 A CA 2.557 54.232 52.037 -0.603 0.000 0.629 85 A CB -1.209 17.613 19.000 -0.297 0.000 0.826 85 A HN 1.189 nan 8.150 nan 0.000 0.447 86 A N -1.110 121.604 122.820 -0.175 0.000 1.933 86 A HA -0.204 4.115 4.320 -0.000 0.000 0.218 86 A C 2.123 179.649 177.584 -0.097 0.000 1.175 86 A CA 1.774 53.760 52.037 -0.084 0.000 0.628 86 A CB -0.516 18.446 19.000 -0.064 0.000 0.814 86 A HN 0.688 nan 8.150 nan 0.000 0.444 87 Q N -0.635 119.075 119.800 -0.151 0.000 2.137 87 Q HA 0.062 4.402 4.340 -0.000 0.000 0.198 87 Q C 2.013 177.919 176.000 -0.156 0.000 0.960 87 Q CA 1.071 56.793 55.803 -0.135 0.000 0.847 87 Q CB -0.226 28.428 28.738 -0.140 0.000 0.915 87 Q HN 0.655 nan 8.270 nan 0.000 0.448 88 L N 0.346 121.410 121.223 -0.265 0.000 2.093 88 L HA -0.182 4.157 4.340 -0.000 0.000 0.208 88 L C 2.554 179.382 176.870 -0.070 0.000 1.085 88 L CA 1.097 55.776 54.840 -0.269 0.000 0.755 88 L CB -0.247 41.455 42.059 -0.595 0.000 0.904 88 L HN 0.153 nan 8.230 nan 0.000 0.435 89 R N 0.707 121.222 120.500 0.024 0.000 2.062 89 R HA -0.176 4.163 4.340 -0.000 0.000 0.231 89 R C 2.210 178.525 176.300 0.025 0.000 1.136 89 R CA 1.780 57.950 56.100 0.116 0.000 0.948 89 R CB -0.225 30.175 30.300 0.166 0.000 0.845 89 R HN 0.092 nan 8.270 nan 0.000 0.430 90 K N -0.888 119.509 120.400 -0.006 0.000 2.021 90 K HA 0.105 4.425 4.320 -0.000 0.000 0.205 90 K C 1.750 178.336 176.600 -0.024 0.000 1.047 90 K CA 1.349 57.627 56.287 -0.016 0.000 0.943 90 K CB -0.099 32.388 32.500 -0.022 0.000 0.725 90 K HN 0.282 nan 8.250 nan 0.000 0.439 91 A N -0.719 122.077 122.820 -0.039 0.000 2.195 91 A HA 0.263 4.583 4.320 -0.000 0.000 0.210 91 A C 1.354 178.911 177.584 -0.045 0.000 1.165 91 A CA 0.780 52.792 52.037 -0.041 0.000 0.806 91 A CB -0.020 18.951 19.000 -0.048 0.000 0.847 91 A HN 0.530 nan 8.150 nan 0.000 0.482 92 G N -0.293 108.474 108.800 -0.054 0.000 2.162 92 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 92 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 92 G C 0.129 174.975 174.900 -0.089 0.000 0.976 92 G CA 0.999 46.063 45.100 -0.058 0.000 0.655 92 G HN 1.253 nan 8.290 nan 0.000 0.533 93 K N -1.559 118.778 120.400 -0.105 0.000 2.615 93 K HA 0.634 4.954 4.320 -0.000 0.000 0.291 93 K C -0.685 175.840 176.600 -0.125 0.000 1.017 93 K CA -0.865 55.355 56.287 -0.112 0.000 0.882 93 K CB 1.227 33.690 32.500 -0.063 0.000 1.522 93 K HN 0.314 nan 8.250 nan 0.000 0.412 94 V N 1.930 121.774 119.914 -0.116 0.000 2.521 94 V HA 0.114 4.234 4.120 -0.000 0.000 0.286 94 V C 0.826 176.871 176.094 -0.081 0.000 1.034 94 V CA 0.497 62.730 62.300 -0.113 0.000 1.045 94 V CB 0.749 32.513 31.823 -0.099 0.000 0.974 94 V HN 0.947 nan 8.190 nan 0.000 0.480 95 T N 1.280 115.788 114.554 -0.078 0.000 3.308 95 T HA 0.266 4.616 4.350 -0.000 0.000 0.270 95 T C -0.163 174.509 174.700 -0.046 0.000 0.992 95 T CA -0.403 61.664 62.100 -0.055 0.000 0.931 95 T CB -0.003 68.835 68.868 -0.050 0.000 1.142 95 T HN 0.216 nan 8.240 nan 0.000 0.525 96 V N 2.968 122.853 119.914 -0.048 0.000 2.458 96 V HA 0.124 4.244 4.120 -0.000 0.000 0.287 96 V C 1.314 177.395 176.094 -0.022 0.000 1.009 96 V CA -0.381 61.898 62.300 -0.035 0.000 1.091 96 V CB -0.435 31.366 31.823 -0.037 0.000 0.960 96 V HN 0.656 nan 8.190 nan 0.000 0.476 97 R N 3.165 123.657 120.500 -0.015 0.000 2.547 97 R HA -0.139 4.201 4.340 -0.000 0.000 0.269 97 R C 1.023 177.322 176.300 -0.003 0.000 0.968 97 R CA 0.365 56.461 56.100 -0.007 0.000 1.101 97 R CB 0.189 30.487 30.300 -0.002 0.000 0.898 97 R HN 0.828 nan 8.270 nan 0.000 0.416 98 D N 0.960 121.360 120.400 -0.001 0.000 2.183 98 D HA -0.107 4.532 4.640 -0.000 0.000 0.203 98 D C 1.636 177.942 176.300 0.009 0.000 0.969 98 D CA 1.898 55.899 54.000 0.002 0.000 0.842 98 D CB 0.300 41.101 40.800 0.001 0.000 0.957 98 D HN 0.751 nan 8.370 nan 0.000 0.484 99 T N -3.127 111.434 114.554 0.011 0.000 2.777 99 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 99 T C 2.027 176.741 174.700 0.023 0.000 1.040 99 T CA 1.747 63.857 62.100 0.016 0.000 1.141 99 T CB -1.029 67.848 68.868 0.015 0.000 0.868 99 T HN -0.060 nan 8.240 nan 0.000 0.444 100 T N 2.006 116.573 114.554 0.021 0.000 2.759 100 T HA 0.071 4.421 4.350 -0.000 0.000 0.269 100 T C 1.848 176.569 174.700 0.035 0.000 1.042 100 T CA 1.102 63.218 62.100 0.028 0.000 1.140 100 T CB -0.466 68.414 68.868 0.020 0.000 0.864 100 T HN 0.247 nan 8.240 nan 0.000 0.455 101 L N 0.206 121.443 121.223 0.025 0.000 2.095 101 L HA -0.020 4.319 4.340 -0.000 0.000 0.204 101 L C 2.611 179.506 176.870 0.041 0.000 1.080 101 L CA 1.012 55.868 54.840 0.026 0.000 0.759 101 L CB -0.170 41.892 42.059 0.005 0.000 0.914 101 L HN 0.079 nan 8.230 nan 0.000 0.439 102 K N -0.247 120.174 120.400 0.035 0.000 2.097 102 K HA -0.204 4.116 4.320 -0.000 0.000 0.206 102 K C 2.063 178.696 176.600 0.055 0.000 1.049 102 K CA 1.091 57.402 56.287 0.040 0.000 0.933 102 K CB -0.330 32.188 32.500 0.029 0.000 0.717 102 K HN 0.282 nan 8.250 nan 0.000 0.442 103 R N 1.096 121.629 120.500 0.055 0.000 2.075 103 R HA -0.022 4.318 4.340 -0.000 0.000 0.232 103 R C 2.458 178.811 176.300 0.088 0.000 1.126 103 R CA 0.801 56.937 56.100 0.060 0.000 0.963 103 R CB -0.189 30.140 30.300 0.049 0.000 0.858 103 R HN 0.077 nan 8.270 nan 0.000 0.435 104 L N -0.464 120.832 121.223 0.121 0.000 2.017 104 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 104 L C 2.591 179.653 176.870 0.321 0.000 1.073 104 L CA 1.545 56.524 54.840 0.231 0.000 0.745 104 L CB -0.775 41.419 42.059 0.226 0.000 0.894 104 L HN 0.425 nan 8.230 nan 0.000 0.432 105 G N -0.539 108.381 108.800 0.201 0.000 2.421 105 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 105 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 105 G C 1.772 176.771 174.900 0.167 0.000 1.171 105 G CA 0.872 46.085 45.100 0.187 0.000 0.775 105 G HN 0.470 nan 8.290 nan 0.000 0.543 106 A N 0.398 123.286 122.820 0.113 0.000 1.859 106 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 106 A C 2.535 180.169 177.584 0.083 0.000 1.198 106 A CA 2.752 54.838 52.037 0.082 0.000 0.629 106 A CB -1.259 17.775 19.000 0.057 0.000 0.830 106 A HN 0.306 nan 8.150 nan 0.000 0.446 107 T N -0.819 113.769 114.554 0.056 0.000 2.720 107 T HA -0.169 4.180 4.350 -0.000 0.000 0.268 107 T C 1.741 176.403 174.700 -0.062 0.000 1.037 107 T CA 2.129 64.220 62.100 -0.015 0.000 1.144 107 T CB -0.463 68.314 68.868 -0.153 0.000 0.864 107 T HN 0.745 nan 8.240 nan 0.000 0.444 108 H N -0.073 119.072 119.070 0.124 0.000 2.395 108 H HA 0.141 4.697 4.556 -0.000 0.000 0.299 108 H C 2.002 177.391 175.328 0.101 0.000 1.070 108 H CA 0.584 56.693 56.048 0.102 0.000 1.356 108 H CB -0.242 29.611 29.762 0.152 0.000 1.401 108 H HN 0.068 nan 8.280 nan 0.000 0.524 109 L N 1.350 122.692 121.223 0.198 0.000 2.046 109 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 109 L C 2.247 179.155 176.870 0.063 0.000 1.077 109 L CA 1.710 56.623 54.840 0.122 0.000 0.747 109 L CB -0.557 41.562 42.059 0.101 0.000 0.896 109 L HN 0.151 nan 8.230 nan 0.000 0.432 110 K N -1.595 118.836 120.400 0.053 0.000 2.152 110 K HA -0.233 4.087 4.320 -0.000 0.000 0.206 110 K C 1.232 177.732 176.600 -0.167 0.000 1.048 110 K CA 1.707 57.965 56.287 -0.048 0.000 0.933 110 K CB -0.170 32.310 32.500 -0.033 0.000 0.721 110 K HN 0.364 nan 8.250 nan 0.000 0.447 111 Y N -0.430 119.800 120.300 -0.118 0.000 2.524 111 Y HA 0.224 4.774 4.550 -0.000 0.000 0.266 111 Y C 1.106 176.909 175.900 -0.162 0.000 1.180 111 Y CA 0.332 58.331 58.100 -0.169 0.000 1.244 111 Y CB 0.997 39.295 38.460 -0.271 0.000 1.125 111 Y HN 0.318 nan 8.280 nan 0.000 0.524 112 G N 0.180 108.980 108.800 0.001 0.000 2.143 112 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.248 112 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.248 112 G C -0.112 174.772 174.900 -0.027 0.000 0.991 112 G CA 0.202 45.297 45.100 -0.008 0.000 0.689 112 G HN 0.108 nan 8.290 nan 0.000 0.522 113 V N 1.014 120.897 119.914 -0.053 0.000 2.446 113 V HA 0.540 4.660 4.120 -0.000 0.000 0.276 113 V C 1.341 177.495 176.094 0.101 0.000 1.030 113 V CA 0.716 62.930 62.300 -0.143 0.000 1.033 113 V CB 0.707 32.412 31.823 -0.196 0.000 0.993 113 V HN 0.702 nan 8.190 nan 0.000 0.477 114 G N 2.729 111.737 108.800 0.347 0.000 2.887 114 G HA2 0.364 4.324 3.960 -0.000 0.000 0.277 114 G HA3 0.364 4.324 3.960 -0.000 0.000 0.277 114 G C 0.305 175.379 174.900 0.290 0.000 1.346 114 G CA -0.357 44.910 45.100 0.278 0.000 1.058 114 G HN 0.530 nan 8.290 nan 0.000 0.535 115 D N -0.120 120.434 120.400 0.257 0.000 2.149 115 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 115 D C 2.638 179.044 176.300 0.177 0.000 0.990 115 D CA 1.617 55.775 54.000 0.264 0.000 0.839 115 D CB -0.283 40.604 40.800 0.144 0.000 0.948 115 D HN 0.349 nan 8.370 nan 0.000 0.460 116 A N 0.280 123.110 122.820 0.017 0.000 1.930 116 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 116 A C 1.845 179.370 177.584 -0.098 0.000 1.175 116 A CA 1.562 53.545 52.037 -0.089 0.000 0.627 116 A CB -0.918 17.950 19.000 -0.220 0.000 0.815 116 A HN 0.335 nan 8.150 nan 0.000 0.443 117 H N -1.743 117.336 119.070 0.015 0.000 2.353 117 H HA -0.086 4.470 4.556 -0.000 0.000 0.300 117 H C 1.761 177.100 175.328 0.019 0.000 1.090 117 H CA 2.126 58.146 56.048 -0.046 0.000 1.327 117 H CB -0.316 29.340 29.762 -0.176 0.000 1.383 117 H HN 0.567 nan 8.280 nan 0.000 0.508 118 F N 0.917 121.016 119.950 0.249 0.000 2.186 118 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 118 F C 2.331 178.305 175.800 0.291 0.000 1.090 118 F CA 1.070 59.238 58.000 0.280 0.000 1.307 118 F CB 0.025 39.140 39.000 0.192 0.000 1.019 118 F HN 0.203 nan 8.300 nan 0.000 0.489 119 E N -0.181 120.233 120.200 0.356 0.000 2.106 119 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 119 E C 2.291 178.993 176.600 0.170 0.000 0.984 119 E CA 1.178 57.712 56.400 0.223 0.000 0.806 119 E CB -0.230 29.553 29.700 0.137 0.000 0.750 119 E HN 0.166 nan 8.360 nan 0.000 0.458 120 V N 0.757 120.754 119.914 0.138 0.000 2.343 120 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 120 V C 2.251 178.458 176.094 0.189 0.000 1.051 120 V CA 1.223 63.600 62.300 0.127 0.000 1.036 120 V CB -0.204 31.655 31.823 0.060 0.000 0.654 120 V HN 0.143 nan 8.190 nan 0.000 0.451 121 V N -0.051 119.983 119.914 0.199 0.000 2.358 121 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 121 V C 2.409 178.543 176.094 0.066 0.000 1.047 121 V CA 2.332 64.766 62.300 0.223 0.000 1.035 121 V CB -0.646 31.407 31.823 0.382 0.000 0.658 121 V HN 0.568 nan 8.190 nan 0.000 0.452 122 K N -0.283 120.010 120.400 -0.179 0.000 2.032 122 K HA -0.257 4.063 4.320 -0.000 0.000 0.209 122 K C 2.177 178.699 176.600 -0.131 0.000 1.048 122 K CA 2.123 58.102 56.287 -0.514 0.000 0.927 122 K CB -0.389 31.820 32.500 -0.486 0.000 0.712 122 K HN 0.359 nan 8.250 nan 0.000 0.441 123 F N 1.253 121.152 119.950 -0.085 0.000 2.115 123 F HA -0.269 4.258 4.527 -0.000 0.000 0.300 123 F C 1.983 177.785 175.800 0.004 0.000 1.092 123 F CA 1.945 59.929 58.000 -0.027 0.000 1.245 123 F CB -0.455 38.539 39.000 -0.010 0.000 0.995 123 F HN 0.147 nan 8.300 nan 0.000 0.481 124 A N 0.100 122.966 122.820 0.077 0.000 1.930 124 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 124 A C 2.205 179.923 177.584 0.223 0.000 1.176 124 A CA 1.246 53.329 52.037 0.077 0.000 0.632 124 A CB -1.117 17.911 19.000 0.047 0.000 0.819 124 A HN 0.579 nan 8.150 nan 0.000 0.445 125 L N -0.383 120.971 121.223 0.219 0.000 2.046 125 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 125 L C 2.231 178.983 176.870 -0.197 0.000 1.077 125 L CA 1.486 56.298 54.840 -0.046 0.000 0.747 125 L CB -0.232 41.549 42.059 -0.464 0.000 0.896 125 L HN 0.385 nan 8.230 nan 0.000 0.432 126 L N -0.274 120.821 121.223 -0.213 0.000 2.141 126 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 126 L C 2.182 178.946 176.870 -0.177 0.000 1.094 126 L CA 1.453 56.185 54.840 -0.180 0.000 0.763 126 L CB -0.704 41.290 42.059 -0.108 0.000 0.908 126 L HN 0.393 nan 8.230 nan 0.000 0.437 127 D N -0.375 119.870 120.400 -0.258 0.000 2.097 127 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 127 D C 2.040 178.266 176.300 -0.123 0.000 0.989 127 D CA 1.653 55.499 54.000 -0.257 0.000 0.827 127 D CB 0.180 40.779 40.800 -0.335 0.000 0.966 127 D HN 0.057 nan 8.370 nan 0.000 0.456 128 T N 0.341 114.884 114.554 -0.019 0.000 2.684 128 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 128 T C 1.794 176.478 174.700 -0.026 0.000 1.036 128 T CA 0.945 63.064 62.100 0.032 0.000 1.148 128 T CB -0.154 68.815 68.868 0.167 0.000 0.863 128 T HN 0.144 nan 8.240 nan 0.000 0.436 129 I N 1.224 121.747 120.570 -0.078 0.000 2.226 129 I HA -0.098 4.072 4.170 -0.000 0.000 0.245 129 I C 2.346 178.490 176.117 0.044 0.000 1.100 129 I CA 1.450 62.716 61.300 -0.057 0.000 1.374 129 I CB -1.024 36.839 38.000 -0.229 0.000 1.057 129 I HN 0.257 nan 8.210 nan 0.000 0.413 130 K N 0.520 120.874 120.400 -0.078 0.000 2.103 130 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 130 K C 1.966 178.402 176.600 -0.272 0.000 1.052 130 K CA 0.943 57.003 56.287 -0.378 0.000 0.945 130 K CB 0.179 32.318 32.500 -0.601 0.000 0.722 130 K HN 0.190 nan 8.250 nan 0.000 0.443 131 E N 0.508 120.608 120.200 -0.167 0.000 2.106 131 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 131 E C 1.693 178.257 176.600 -0.059 0.000 0.984 131 E CA 0.990 57.322 56.400 -0.112 0.000 0.806 131 E CB 0.223 29.874 29.700 -0.081 0.000 0.750 131 E HN 0.362 nan 8.360 nan 0.000 0.458 132 E N 0.360 120.544 120.200 -0.027 0.000 2.251 132 E HA 0.008 4.358 4.350 -0.000 0.000 0.194 132 E C 1.199 177.818 176.600 0.033 0.000 0.964 132 E CA 0.084 56.484 56.400 -0.001 0.000 0.868 132 E CB 0.193 29.893 29.700 0.000 0.000 0.828 132 E HN 0.112 nan 8.360 nan 0.000 0.481 133 V N 1.422 121.382 119.914 0.077 0.000 2.732 133 V HA 0.339 4.458 4.120 -0.000 0.000 0.297 133 V C -2.593 173.567 176.094 0.111 0.000 1.060 133 V CA -2.120 60.258 62.300 0.129 0.000 1.038 133 V CB 0.961 32.923 31.823 0.231 0.000 1.003 133 V HN -0.169 nan 8.190 nan 0.000 0.481 134 P HA 0.264 nan 4.420 nan 0.000 0.268 134 P C 0.649 178.024 177.300 0.126 0.000 1.205 134 P CA 0.427 63.578 63.100 0.085 0.000 0.771 134 P CB 0.918 32.662 31.700 0.073 0.000 0.858 135 A N 3.561 126.434 122.820 0.088 0.000 1.948 135 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 135 A C 1.696 179.368 177.584 0.147 0.000 1.177 135 A CA 2.042 54.145 52.037 0.110 0.000 0.636 135 A CB -1.179 17.851 19.000 0.051 0.000 0.815 135 A HN 0.706 nan 8.150 nan 0.000 0.449 136 D N -1.097 119.367 120.400 0.106 0.000 2.219 136 D HA -0.168 4.472 4.640 -0.000 0.000 0.205 136 D C 1.882 178.246 176.300 0.107 0.000 0.970 136 D CA 1.388 55.444 54.000 0.092 0.000 0.851 136 D CB -0.300 40.537 40.800 0.061 0.000 0.943 136 D HN 0.561 nan 8.370 nan 0.000 0.488 137 M N -0.688 118.992 119.600 0.133 0.000 2.394 137 M HA 0.075 4.555 4.480 -0.000 0.000 0.266 137 M C 0.327 176.720 176.300 0.156 0.000 1.098 137 M CA 0.204 55.580 55.300 0.126 0.000 1.149 137 M CB 0.405 33.083 32.600 0.130 0.000 1.369 137 M HN 0.022 nan 8.290 nan 0.000 0.450 138 W N 1.627 122.955 121.300 0.047 0.000 2.170 138 W HA 0.276 4.936 4.660 -0.000 0.000 0.336 138 W C -0.256 176.290 176.519 0.046 0.000 1.283 138 W CA 0.598 57.976 57.345 0.055 0.000 1.224 138 W CB 0.571 30.056 29.460 0.042 0.000 1.132 138 W HN 0.204 nan 8.180 nan 0.000 0.571 139 S N 3.436 118.608 115.700 -0.879 0.000 2.565 139 S HA 0.415 4.885 4.470 -0.000 0.000 0.269 139 S C -2.418 171.339 174.600 -1.404 0.000 1.153 139 S CA -1.299 56.424 58.200 -0.796 0.000 0.835 139 S CB 1.976 64.972 63.200 -0.341 0.000 1.122 139 S HN 0.270 nan 8.310 nan 0.000 0.462 140 P HA -0.096 nan 4.420 nan 0.000 0.216 140 P C 1.661 178.771 177.300 -0.317 0.000 1.150 140 P CA 2.316 65.162 63.100 -0.422 0.000 0.843 140 P CB -0.201 31.433 31.700 -0.110 0.000 0.787 141 A N -0.773 121.879 122.820 -0.280 0.000 1.908 141 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 141 A C 2.297 179.758 177.584 -0.204 0.000 1.181 141 A CA 2.177 54.093 52.037 -0.200 0.000 0.627 141 A CB -1.557 17.338 19.000 -0.174 0.000 0.818 141 A HN 0.158 nan 8.150 nan 0.000 0.445 142 M N -0.521 118.893 119.600 -0.310 0.000 2.117 142 M HA -0.192 4.287 4.480 -0.000 0.000 0.262 142 M C 2.236 178.536 176.300 0.001 0.000 1.065 142 M CA 2.391 57.580 55.300 -0.185 0.000 1.114 142 M CB -0.197 32.224 32.600 -0.299 0.000 1.361 142 M HN 0.516 nan 8.290 nan 0.000 0.408 143 K N -0.562 119.748 120.400 -0.150 0.000 2.026 143 K HA -0.129 4.190 4.320 -0.000 0.000 0.208 143 K C 1.693 178.394 176.600 0.168 0.000 1.048 143 K CA 1.984 58.349 56.287 0.130 0.000 0.929 143 K CB -0.138 32.484 32.500 0.203 0.000 0.713 143 K HN 0.304 nan 8.250 nan 0.000 0.439 144 S N 0.744 116.483 115.700 0.066 0.000 2.402 144 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 144 S C 2.005 176.681 174.600 0.125 0.000 1.021 144 S CA 1.015 59.267 58.200 0.087 0.000 0.974 144 S CB -0.189 63.026 63.200 0.025 0.000 0.800 144 S HN 0.533 nan 8.310 nan 0.000 0.484 145 A N 0.923 123.788 122.820 0.075 0.000 1.858 145 A HA -0.102 4.217 4.320 -0.000 0.000 0.216 145 A C 1.807 179.518 177.584 0.212 0.000 1.190 145 A CA 1.251 53.335 52.037 0.079 0.000 0.617 145 A CB -1.171 17.762 19.000 -0.113 0.000 0.827 145 A HN 0.633 nan 8.150 nan 0.000 0.443 146 W N 0.645 122.022 121.300 0.129 0.000 2.317 146 W HA -0.199 4.461 4.660 -0.000 0.000 0.318 146 W C 2.919 179.508 176.519 0.116 0.000 1.227 146 W CA 1.885 59.289 57.345 0.098 0.000 1.269 146 W CB -0.576 28.911 29.460 0.044 0.000 1.155 146 W HN 0.280 nan 8.180 nan 0.000 0.484 147 S N -0.086 115.825 115.700 0.351 0.000 2.359 147 S HA -0.219 4.250 4.470 -0.000 0.000 0.224 147 S C 1.607 176.371 174.600 0.273 0.000 1.035 147 S CA 1.575 59.932 58.200 0.262 0.000 1.018 147 S CB -0.442 62.873 63.200 0.191 0.000 0.876 147 S HN 0.235 nan 8.310 nan 0.000 0.448 148 E N 1.360 121.732 120.200 0.285 0.000 2.077 148 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 148 E C 2.354 179.150 176.600 0.327 0.000 0.989 148 E CA 1.139 57.746 56.400 0.345 0.000 0.800 148 E CB -0.565 29.395 29.700 0.432 0.000 0.746 148 E HN 0.487 nan 8.360 nan 0.000 0.452 149 A N 0.308 123.222 122.820 0.157 0.000 1.898 149 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 149 A C 2.182 179.777 177.584 0.018 0.000 1.181 149 A CA 1.441 53.413 52.037 -0.109 0.000 0.620 149 A CB -0.840 18.016 19.000 -0.240 0.000 0.819 149 A HN 0.350 nan 8.150 nan 0.000 0.442 150 Y N 1.035 121.348 120.300 0.022 0.000 2.114 150 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 150 Y C 2.018 177.903 175.900 -0.026 0.000 1.143 150 Y CA 2.112 60.217 58.100 0.009 0.000 1.135 150 Y CB -0.246 38.247 38.460 0.055 0.000 0.980 150 Y HN 0.336 nan 8.280 nan 0.000 0.499 151 D N -0.623 119.866 120.400 0.148 0.000 2.116 151 D HA -0.225 4.414 4.640 -0.000 0.000 0.193 151 D C 1.919 178.073 176.300 -0.244 0.000 0.998 151 D CA 2.218 56.188 54.000 -0.050 0.000 0.836 151 D CB -0.517 40.248 40.800 -0.058 0.000 0.951 151 D HN 0.555 nan 8.370 nan 0.000 0.449 152 H N -0.667 118.328 119.070 -0.125 0.000 2.389 152 H HA -0.018 4.538 4.556 -0.000 0.000 0.299 152 H C 1.851 177.050 175.328 -0.215 0.000 1.081 152 H CA 0.646 56.600 56.048 -0.158 0.000 1.345 152 H CB -0.089 29.579 29.762 -0.156 0.000 1.393 152 H HN 0.028 nan 8.280 nan 0.000 0.520 153 L N 0.296 121.425 121.223 -0.156 0.000 1.994 153 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 153 L C 2.079 178.750 176.870 -0.333 0.000 1.071 153 L CA 1.276 55.976 54.840 -0.234 0.000 0.745 153 L CB -0.756 41.140 42.059 -0.271 0.000 0.892 153 L HN 0.112 nan 8.230 nan 0.000 0.431 154 V N 0.382 119.989 119.914 -0.511 0.000 2.392 154 V HA -0.331 3.789 4.120 -0.000 0.000 0.249 154 V C 2.844 178.644 176.094 -0.490 0.000 1.059 154 V CA 1.675 63.573 62.300 -0.670 0.000 1.051 154 V CB -1.483 29.834 31.823 -0.843 0.000 0.658 154 V HN 0.639 nan 8.190 nan 0.000 0.455 155 A N -0.150 122.470 122.820 -0.333 0.000 1.902 155 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 155 A C 2.423 179.902 177.584 -0.175 0.000 1.181 155 A CA 2.083 53.980 52.037 -0.234 0.000 0.623 155 A CB -0.704 18.182 19.000 -0.190 0.000 0.818 155 A HN 0.578 nan 8.150 nan 0.000 0.443 156 A N -0.110 122.616 122.820 -0.157 0.000 1.898 156 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 156 A C 2.105 179.625 177.584 -0.107 0.000 1.181 156 A CA 1.470 53.441 52.037 -0.109 0.000 0.620 156 A CB -0.575 18.368 19.000 -0.094 0.000 0.819 156 A HN 0.485 nan 8.150 nan 0.000 0.442 157 I N -0.560 119.917 120.570 -0.155 0.000 2.252 157 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 157 I C 2.394 178.463 176.117 -0.080 0.000 1.102 157 I CA 1.459 62.697 61.300 -0.104 0.000 1.385 157 I CB -0.234 37.675 38.000 -0.150 0.000 1.064 157 I HN 0.244 nan 8.210 nan 0.000 0.414 158 K N 0.278 120.578 120.400 -0.167 0.000 2.209 158 K HA -0.216 4.104 4.320 -0.000 0.000 0.204 158 K C 2.164 178.740 176.600 -0.040 0.000 1.048 158 K CA 1.086 57.313 56.287 -0.100 0.000 0.940 158 K CB -0.126 32.274 32.500 -0.165 0.000 0.729 158 K HN 0.370 nan 8.250 nan 0.000 0.451 159 Q N 0.548 120.318 119.800 -0.051 0.000 2.124 159 Q HA -0.148 4.191 4.340 -0.000 0.000 0.202 159 Q C 0.896 176.893 176.000 -0.004 0.000 0.977 159 Q CA 1.104 56.891 55.803 -0.026 0.000 0.850 159 Q CB 0.285 29.003 28.738 -0.032 0.000 0.901 159 Q HN 0.228 nan 8.270 nan 0.000 0.429 160 E N -0.653 119.549 120.200 0.004 0.000 2.445 160 E HA 0.009 4.359 4.350 -0.000 0.000 0.189 160 E C 0.729 177.358 176.600 0.049 0.000 1.069 160 E CA 0.301 56.716 56.400 0.026 0.000 0.871 160 E CB 0.218 29.937 29.700 0.031 0.000 0.991 160 E HN 0.455 nan 8.360 nan 0.000 0.481 161 M N -0.222 119.409 119.600 0.051 0.000 2.313 161 M HA 0.145 4.625 4.480 -0.000 0.000 0.273 161 M C -0.019 176.315 176.300 0.057 0.000 1.049 161 M CA 0.326 55.672 55.300 0.076 0.000 1.004 161 M CB 0.696 33.366 32.600 0.117 0.000 1.461 161 M HN -0.224 nan 8.290 nan 0.000 0.514 162 K N 0.406 120.828 120.400 0.037 0.000 2.482 162 K HA 0.551 4.871 4.320 -0.000 0.000 0.257 162 K C -2.753 173.858 176.600 0.020 0.000 0.969 162 K CA -1.910 54.394 56.287 0.028 0.000 0.842 162 K CB 1.109 33.622 32.500 0.021 0.000 1.359 162 K HN -0.264 nan 8.250 nan 0.000 0.441 163 P HA -0.061 nan 4.420 nan 0.000 0.262 163 P C 0.166 177.471 177.300 0.009 0.000 1.182 163 P CA 0.214 63.321 63.100 0.012 0.000 0.761 163 P CB 0.605 32.312 31.700 0.011 0.000 0.795 164 A N 3.478 126.303 122.820 0.007 0.000 2.032 164 A HA -0.225 4.095 4.320 -0.000 0.000 0.221 164 A C 0.972 178.557 177.584 0.003 0.000 1.165 164 A CA 1.204 53.243 52.037 0.004 0.000 0.645 164 A CB -0.941 18.061 19.000 0.004 0.000 0.807 164 A HN 0.683 nan 8.150 nan 0.000 0.453 165 E N 0.000 120.202 120.200 0.004 0.000 2.725 165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 165 E CA 0.000 56.402 56.400 0.003 0.000 0.976 165 E CB 0.000 29.703 29.700 0.005 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440