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 1l8l_1_A DATA FIRST_RESID 4 DATA SEQUENCE HSELRKLFYS ADAVCFDVDS TVIREEGIDE LAKICGVEDA VSEMTRRAMG DATA SEQUENCE GAVPFKAALT ERLALIQPSR EQVQRLIAEQ PPHLTPGIRE LVSRLQERNV DATA SEQUENCE QVFLISGGFR SIVEHVASKL NIPATNVFAN RLKFYFNGEY AGFDETQPTA DATA SEQUENCE ESGGKGKVIK FLKEKFHFKK IIMIGDGATD MEACPPADAF IGFGGNVIRQ DATA SEQUENCE QVKDNAKWYI TDFVELLGEL EE 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.355 175.328 0.044 0.000 0.993 4 H CA 0.000 56.089 56.048 0.069 0.000 1.023 4 H CB 0.000 29.797 29.762 0.058 0.000 1.292 5 S N 0.702 116.180 115.700 -0.369 0.000 2.414 5 S HA -0.414 4.054 4.470 -0.003 0.000 0.241 5 S C 2.037 176.634 174.600 -0.005 0.000 1.079 5 S CA 2.458 60.628 58.200 -0.049 0.000 1.087 5 S CB -0.465 62.656 63.200 -0.131 0.000 0.927 5 S HN 0.500 nan 8.310 nan 0.000 0.456 6 E N 0.307 120.492 120.200 -0.026 0.000 2.271 6 E HA -0.125 4.223 4.350 -0.003 0.000 0.209 6 E C 0.036 176.621 176.600 -0.025 0.000 1.046 6 E CA 1.222 57.632 56.400 0.016 0.000 0.840 6 E CB -0.103 29.649 29.700 0.087 0.000 0.738 6 E HN 0.514 nan 8.360 nan 0.000 0.470 7 L N 0.330 121.540 121.223 -0.022 0.000 2.442 7 L HA 0.368 4.707 4.340 -0.003 0.000 0.261 7 L C -0.020 176.886 176.870 0.059 0.000 1.000 7 L CA -0.265 54.526 54.840 -0.081 0.000 0.882 7 L CB 1.402 43.319 42.059 -0.237 0.000 1.207 7 L HN 0.124 nan 8.230 nan 0.000 0.443 8 R N 2.580 123.121 120.500 0.067 0.000 3.586 8 R HA -0.166 4.172 4.340 -0.003 0.000 0.454 8 R C 0.949 177.272 176.300 0.038 0.000 1.008 8 R CA 1.100 57.216 56.100 0.028 0.000 1.075 8 R CB -1.639 28.644 30.300 -0.029 0.000 1.789 8 R HN 0.801 nan 8.270 nan 0.000 0.504 9 K N 0.580 121.032 120.400 0.087 0.000 2.801 9 K HA -0.299 4.019 4.320 -0.003 0.000 0.235 9 K C 1.191 177.863 176.600 0.121 0.000 0.899 9 K CA 1.876 58.254 56.287 0.152 0.000 0.670 9 K CB -1.627 30.983 32.500 0.184 0.000 1.251 9 K HN 0.645 nan 8.250 nan 0.000 0.485 10 L N -1.811 119.419 121.223 0.011 0.000 2.129 10 L HA -0.172 4.166 4.340 -0.003 0.000 0.212 10 L C 1.880 178.702 176.870 -0.080 0.000 1.087 10 L CA 1.819 56.585 54.840 -0.123 0.000 0.757 10 L CB -0.624 41.248 42.059 -0.312 0.000 0.896 10 L HN 0.245 nan 8.230 nan 0.000 0.434 11 F N 0.440 120.330 119.950 -0.101 0.000 2.234 11 F HA -0.097 4.429 4.527 -0.002 0.000 0.296 11 F C 2.246 178.072 175.800 0.044 0.000 1.089 11 F CA 0.950 58.916 58.000 -0.057 0.000 1.343 11 F CB -0.558 38.413 39.000 -0.049 0.000 1.040 11 F HN 0.223 nan 8.300 nan 0.000 0.498 12 Y N 0.276 120.688 120.300 0.188 0.000 2.471 12 Y HA 0.158 4.707 4.550 -0.002 0.000 0.286 12 Y C 1.772 177.722 175.900 0.083 0.000 1.188 12 Y CA 0.160 58.323 58.100 0.104 0.000 1.286 12 Y CB -0.829 37.658 38.460 0.045 0.000 1.072 12 Y HN 0.019 nan 8.280 nan 0.000 0.517 13 S N -0.249 115.390 115.700 -0.102 0.000 2.743 13 S HA 0.600 5.068 4.470 -0.003 0.000 0.230 13 S C 0.448 174.993 174.600 -0.092 0.000 0.950 13 S CA -0.078 58.010 58.200 -0.188 0.000 0.976 13 S CB -0.657 62.484 63.200 -0.097 0.000 0.779 13 S HN 0.425 nan 8.310 nan 0.000 0.487 14 A N 1.093 123.902 122.820 -0.019 0.000 2.374 14 A HA 0.668 4.986 4.320 -0.003 0.000 0.317 14 A C 0.187 177.834 177.584 0.106 0.000 1.094 14 A CA -0.643 51.435 52.037 0.069 0.000 0.765 14 A CB 1.165 20.254 19.000 0.149 0.000 1.268 14 A HN 0.373 nan 8.150 nan 0.000 0.438 15 D N 0.597 121.097 120.400 0.168 0.000 2.338 15 D HA 0.415 5.053 4.640 -0.003 0.000 0.208 15 D C 0.504 176.974 176.300 0.283 0.000 0.997 15 D CA 0.909 55.077 54.000 0.280 0.000 0.880 15 D CB 0.307 41.364 40.800 0.427 0.000 0.980 15 D HN 0.667 nan 8.370 nan 0.000 0.509 16 A N 0.202 123.091 122.820 0.115 0.000 2.414 16 A HA 0.663 4.981 4.320 -0.003 0.000 0.306 16 A C -1.458 176.136 177.584 0.015 0.000 1.054 16 A CA -0.864 51.129 52.037 -0.073 0.000 0.724 16 A CB 2.319 20.897 19.000 -0.703 0.000 1.267 16 A HN 0.207 nan 8.150 nan 0.000 0.418 17 V N 2.859 122.825 119.914 0.087 0.000 2.439 17 V HA 0.368 4.486 4.120 -0.003 0.000 0.277 17 V C -0.867 175.221 176.094 -0.010 0.000 1.008 17 V CA -0.449 61.868 62.300 0.027 0.000 0.846 17 V CB 0.221 32.071 31.823 0.045 0.000 1.031 17 V HN 1.008 nan 8.190 nan 0.000 0.441 18 C N 7.459 126.718 119.300 -0.068 0.000 2.482 18 C HA 0.541 4.999 4.460 -0.003 0.000 0.378 18 C C 0.087 175.026 174.990 -0.084 0.000 1.284 18 C CA -0.263 58.768 59.018 0.021 0.000 1.826 18 C CB -1.039 26.673 27.740 -0.046 0.000 2.473 18 C HN 0.715 nan 8.230 nan 0.000 0.562 19 F N 1.947 121.972 119.950 0.125 0.000 2.470 19 F HA 0.298 4.824 4.527 -0.002 0.000 0.329 19 F C 0.679 176.551 175.800 0.120 0.000 1.072 19 F CA -0.485 57.577 58.000 0.104 0.000 0.989 19 F CB 0.659 39.684 39.000 0.041 0.000 1.193 19 F HN 0.494 nan 8.300 nan 0.000 0.481 20 D N 1.940 122.528 120.400 0.313 0.000 2.317 20 D HA 0.152 4.790 4.640 -0.003 0.000 0.252 20 D C 0.684 177.121 176.300 0.227 0.000 1.174 20 D CA 0.080 54.221 54.000 0.236 0.000 0.866 20 D CB 1.564 42.511 40.800 0.244 0.000 1.127 20 D HN 0.295 nan 8.370 nan 0.000 0.467 21 V N 3.678 123.700 119.914 0.180 0.000 2.256 21 V HA -0.129 3.989 4.120 -0.003 0.000 0.240 21 V C 0.585 176.765 176.094 0.143 0.000 1.036 21 V CA 0.905 63.295 62.300 0.149 0.000 1.008 21 V CB -0.278 31.610 31.823 0.109 0.000 0.648 21 V HN 0.591 nan 8.190 nan 0.000 0.453 22 D N 1.008 121.474 120.400 0.111 0.000 2.472 22 D HA 0.161 4.799 4.640 -0.003 0.000 0.248 22 D C 0.845 177.228 176.300 0.137 0.000 1.174 22 D CA 0.791 54.850 54.000 0.098 0.000 0.883 22 D CB 0.877 41.709 40.800 0.053 0.000 1.149 22 D HN 0.333 nan 8.370 nan 0.000 0.488 23 S N 0.132 115.920 115.700 0.148 0.000 3.315 23 S HA -0.217 4.251 4.470 -0.003 0.000 0.283 23 S C 1.193 175.963 174.600 0.283 0.000 1.279 23 S CA 1.508 59.809 58.200 0.169 0.000 0.984 23 S CB -1.229 62.047 63.200 0.127 0.000 1.184 23 S HN 0.805 nan 8.310 nan 0.000 0.653 24 T N -3.026 111.728 114.554 0.332 0.000 3.719 24 T HA 0.168 4.517 4.350 -0.003 0.000 0.285 24 T C 1.236 176.140 174.700 0.340 0.000 0.963 24 T CA 0.824 63.222 62.100 0.497 0.000 1.154 24 T CB -0.411 68.724 68.868 0.446 0.000 1.123 24 T HN 0.175 nan 8.240 nan 0.000 0.448 25 V N 3.686 123.757 119.914 0.261 0.000 2.759 25 V HA 0.324 4.443 4.120 -0.003 0.000 0.256 25 V C 1.367 177.542 176.094 0.134 0.000 1.080 25 V CA 1.425 63.804 62.300 0.131 0.000 1.101 25 V CB -1.087 30.771 31.823 0.058 0.000 0.698 25 V HN 0.765 nan 8.190 nan 0.000 0.477 26 I N -3.845 116.833 120.570 0.180 0.000 3.004 26 I HA 0.484 4.652 4.170 -0.003 0.000 0.305 26 I C 0.933 177.154 176.117 0.173 0.000 1.312 26 I CA -0.936 60.460 61.300 0.160 0.000 0.992 26 I CB 1.928 39.996 38.000 0.113 0.000 1.282 26 I HN -0.212 nan 8.210 nan 0.000 0.449 27 R N 2.303 122.897 120.500 0.158 0.000 2.148 27 R HA 0.115 4.453 4.340 -0.003 0.000 0.223 27 R C -0.080 176.283 176.300 0.105 0.000 1.088 27 R CA 1.039 57.219 56.100 0.132 0.000 0.985 27 R CB 0.137 30.511 30.300 0.123 0.000 0.880 27 R HN 0.831 nan 8.270 nan 0.000 0.451 28 E N 1.016 121.277 120.200 0.102 0.000 2.202 28 E HA 0.236 4.584 4.350 -0.003 0.000 0.272 28 E C -0.752 175.881 176.600 0.056 0.000 0.951 28 E CA -0.731 55.713 56.400 0.073 0.000 0.813 28 E CB 1.719 31.459 29.700 0.067 0.000 1.151 28 E HN 0.073 nan 8.360 nan 0.000 0.398 29 E N 0.689 120.912 120.200 0.038 0.000 2.314 29 E HA 0.227 4.575 4.350 -0.003 0.000 0.262 29 E C 0.558 177.153 176.600 -0.009 0.000 1.093 29 E CA -0.278 56.133 56.400 0.018 0.000 0.908 29 E CB 1.556 31.264 29.700 0.014 0.000 1.091 29 E HN 0.749 nan 8.360 nan 0.000 0.425 30 G N 1.323 110.095 108.800 -0.047 0.000 2.656 30 G HA2 -0.026 3.933 3.960 -0.003 0.000 0.211 30 G HA3 -0.026 3.933 3.960 -0.003 0.000 0.211 30 G C 1.387 176.244 174.900 -0.072 0.000 1.137 30 G CA 0.072 45.134 45.100 -0.063 0.000 0.802 30 G HN 0.429 nan 8.290 nan 0.000 0.527 31 I N 1.214 121.700 120.570 -0.140 0.000 2.193 31 I HA -0.059 4.109 4.170 -0.003 0.000 0.240 31 I C 1.746 177.863 176.117 0.000 0.000 1.084 31 I CA 0.950 62.196 61.300 -0.090 0.000 1.365 31 I CB -0.229 37.686 38.000 -0.142 0.000 1.064 31 I HN -0.043 nan 8.210 nan 0.000 0.410 32 D N 0.663 121.058 120.400 -0.009 0.000 2.351 32 D HA -0.183 4.455 4.640 -0.003 0.000 0.216 32 D C 1.915 178.224 176.300 0.016 0.000 0.968 32 D CA 0.968 54.972 54.000 0.007 0.000 0.899 32 D CB -0.074 40.730 40.800 0.007 0.000 0.907 32 D HN 0.359 nan 8.370 nan 0.000 0.514 33 E N 0.645 120.856 120.200 0.018 0.000 2.075 33 E HA 0.017 4.365 4.350 -0.003 0.000 0.190 33 E C 2.158 178.777 176.600 0.032 0.000 0.969 33 E CA 0.205 56.617 56.400 0.021 0.000 0.815 33 E CB -0.464 29.244 29.700 0.012 0.000 0.776 33 E HN 0.162 nan 8.360 nan 0.000 0.457 34 L N 0.315 121.574 121.223 0.060 0.000 2.043 34 L HA -0.222 4.117 4.340 -0.003 0.000 0.212 34 L C 2.388 179.287 176.870 0.049 0.000 1.075 34 L CA 1.564 56.453 54.840 0.083 0.000 0.752 34 L CB -0.582 41.586 42.059 0.181 0.000 0.891 34 L HN 0.263 nan 8.230 nan 0.000 0.432 35 A N -0.354 122.490 122.820 0.041 0.000 1.930 35 A HA -0.254 4.064 4.320 -0.003 0.000 0.217 35 A C 2.316 179.909 177.584 0.015 0.000 1.175 35 A CA 1.825 53.874 52.037 0.021 0.000 0.627 35 A CB -0.374 18.635 19.000 0.016 0.000 0.815 35 A HN 0.345 nan 8.150 nan 0.000 0.443 36 K N -0.480 119.930 120.400 0.017 0.000 2.148 36 K HA 0.034 4.352 4.320 -0.003 0.000 0.204 36 K C 1.540 178.147 176.600 0.010 0.000 1.050 36 K CA 1.311 57.606 56.287 0.013 0.000 0.942 36 K CB -0.212 32.297 32.500 0.015 0.000 0.724 36 K HN 0.483 nan 8.250 nan 0.000 0.446 37 I N 0.158 120.734 120.570 0.010 0.000 3.684 37 I HA -0.086 4.082 4.170 -0.003 0.000 0.304 37 I C 0.329 176.448 176.117 0.003 0.000 1.278 37 I CA 0.159 61.462 61.300 0.004 0.000 1.272 37 I CB 0.247 38.247 38.000 0.001 0.000 1.029 37 I HN 0.261 nan 8.210 nan 0.000 0.458 38 C N 0.944 120.248 119.300 0.006 0.000 2.974 38 C HA 0.415 4.873 4.460 -0.003 0.000 0.282 38 C C 1.710 176.702 174.990 0.004 0.000 1.292 38 C CA 0.254 59.274 59.018 0.003 0.000 1.710 38 C CB -0.947 26.794 27.740 0.003 0.000 2.036 38 C HN 0.740 nan 8.230 nan 0.000 0.629 39 G N 1.376 110.179 108.800 0.005 0.000 2.168 39 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.257 39 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.257 39 G C 0.465 175.368 174.900 0.005 0.000 0.997 39 G CA 0.926 46.029 45.100 0.005 0.000 0.708 39 G HN 1.111 nan 8.290 nan 0.000 0.520 40 V N -3.307 116.609 119.914 0.004 0.000 3.159 40 V HA 0.479 4.597 4.120 -0.003 0.000 0.333 40 V C 1.612 177.708 176.094 0.005 0.000 1.424 40 V CA 0.696 62.998 62.300 0.003 0.000 1.125 40 V CB 0.140 31.963 31.823 -0.000 0.000 1.075 40 V HN 0.277 nan 8.190 nan 0.000 0.482 41 E N 1.460 121.664 120.200 0.006 0.000 2.017 41 E HA -0.247 4.102 4.350 -0.003 0.000 0.220 41 E C 1.523 178.127 176.600 0.007 0.000 1.032 41 E CA 2.281 58.685 56.400 0.008 0.000 0.888 41 E CB -0.357 29.348 29.700 0.009 0.000 0.801 41 E HN 0.568 nan 8.360 nan 0.000 0.503 42 D N -0.247 120.157 120.400 0.007 0.000 2.378 42 D HA -0.009 4.629 4.640 -0.003 0.000 0.227 42 D C 1.485 177.789 176.300 0.005 0.000 1.012 42 D CA 0.740 54.744 54.000 0.006 0.000 0.905 42 D CB 0.145 40.948 40.800 0.006 0.000 0.895 42 D HN 0.225 nan 8.370 nan 0.000 0.532 43 A N 0.324 123.147 122.820 0.005 0.000 1.930 43 A HA -0.064 4.254 4.320 -0.003 0.000 0.215 43 A C 2.401 179.987 177.584 0.003 0.000 1.176 43 A CA 0.696 52.736 52.037 0.004 0.000 0.632 43 A CB -0.209 18.793 19.000 0.004 0.000 0.819 43 A HN 0.116 nan 8.150 nan 0.000 0.445 44 V N -1.195 118.720 119.914 0.002 0.000 2.446 44 V HA -0.080 4.038 4.120 -0.003 0.000 0.244 44 V C 2.456 178.551 176.094 0.001 0.000 1.039 44 V CA 1.805 64.105 62.300 0.001 0.000 1.045 44 V CB -0.587 31.236 31.823 0.000 0.000 0.681 44 V HN 0.478 nan 8.190 nan 0.000 0.459 45 S N -0.753 114.949 115.700 0.004 0.000 2.571 45 S HA -0.178 4.290 4.470 -0.003 0.000 0.245 45 S C 1.742 176.344 174.600 0.004 0.000 0.976 45 S CA 1.163 59.366 58.200 0.005 0.000 0.954 45 S CB -0.289 62.915 63.200 0.007 0.000 0.756 45 S HN 0.679 nan 8.310 nan 0.000 0.535 46 E N -0.479 119.724 120.200 0.004 0.000 2.476 46 E HA 0.203 4.551 4.350 -0.003 0.000 0.199 46 E C 1.601 178.203 176.600 0.004 0.000 1.021 46 E CA -0.004 56.398 56.400 0.004 0.000 0.907 46 E CB 0.159 29.861 29.700 0.004 0.000 0.974 46 E HN 0.483 nan 8.360 nan 0.000 0.489 47 M N 0.045 119.646 119.600 0.002 0.000 2.388 47 M HA -0.037 4.441 4.480 -0.003 0.000 0.265 47 M C 2.210 178.511 176.300 0.000 0.000 1.088 47 M CA 1.271 56.572 55.300 0.001 0.000 1.134 47 M CB -0.136 32.462 32.600 -0.003 0.000 1.384 47 M HN 0.135 nan 8.290 nan 0.000 0.447 48 T N -1.529 113.026 114.554 0.001 0.000 2.942 48 T HA -0.088 4.260 4.350 -0.003 0.000 0.265 48 T C 1.875 176.580 174.700 0.007 0.000 1.062 48 T CA 0.608 62.710 62.100 0.004 0.000 1.139 48 T CB -0.446 68.426 68.868 0.006 0.000 0.883 48 T HN 0.353 nan 8.240 nan 0.000 0.468 49 R N 1.892 122.396 120.500 0.006 0.000 2.159 49 R HA -0.096 4.242 4.340 -0.003 0.000 0.237 49 R C 2.602 178.906 176.300 0.007 0.000 1.131 49 R CA 1.478 57.582 56.100 0.006 0.000 0.982 49 R CB -0.228 30.076 30.300 0.005 0.000 0.868 49 R HN 0.629 nan 8.270 nan 0.000 0.453 50 R N -0.043 120.461 120.500 0.007 0.000 2.254 50 R HA 0.173 4.511 4.340 -0.003 0.000 0.195 50 R C 0.071 176.377 176.300 0.010 0.000 0.957 50 R CA 0.561 56.666 56.100 0.008 0.000 1.024 50 R CB 0.125 30.430 30.300 0.007 0.000 0.952 50 R HN 0.067 nan 8.270 nan 0.000 0.484 51 A N 2.336 125.163 122.820 0.011 0.000 2.473 51 A HA 0.259 4.577 4.320 -0.003 0.000 0.282 51 A C 0.663 178.256 177.584 0.015 0.000 1.163 51 A CA 0.061 52.108 52.037 0.016 0.000 0.827 51 A CB -0.073 18.938 19.000 0.018 0.000 1.098 51 A HN 0.593 nan 8.150 nan 0.000 0.515 52 M N 2.556 122.165 119.600 0.014 0.000 1.531 52 M HA 0.168 4.647 4.480 -0.003 0.000 0.170 52 M C 1.250 177.555 176.300 0.009 0.000 1.253 52 M CA 0.286 55.593 55.300 0.011 0.000 0.740 52 M CB -0.594 32.013 32.600 0.011 0.000 1.626 52 M HN 0.648 nan 8.290 nan 0.000 0.620 53 G N 2.391 111.196 108.800 0.009 0.000 2.097 53 G HA2 0.278 4.237 3.960 -0.003 0.000 0.256 53 G HA3 0.278 4.237 3.960 -0.003 0.000 0.256 53 G C 0.763 175.672 174.900 0.015 0.000 1.082 53 G CA 0.492 45.599 45.100 0.011 0.000 0.956 53 G HN 0.632 nan 8.290 nan 0.000 0.420 54 G N 2.082 110.893 108.800 0.019 0.000 2.452 54 G HA2 0.300 4.258 3.960 -0.003 0.000 0.290 54 G HA3 0.300 4.258 3.960 -0.003 0.000 0.290 54 G C 1.252 176.168 174.900 0.026 0.000 0.717 54 G CA 0.632 45.748 45.100 0.026 0.000 1.967 54 G HN 1.088 nan 8.290 nan 0.000 0.471 55 A N 2.673 125.507 122.820 0.023 0.000 1.835 55 A HA 0.085 4.403 4.320 -0.003 0.000 0.215 55 A C 1.612 179.216 177.584 0.032 0.000 1.199 55 A CA 1.413 53.465 52.037 0.024 0.000 0.615 55 A CB -0.415 18.597 19.000 0.020 0.000 0.838 55 A HN 1.233 nan 8.150 nan 0.000 0.444 56 V N 2.170 122.101 119.914 0.030 0.000 2.498 56 V HA 0.386 4.504 4.120 -0.003 0.000 0.279 56 V C -1.991 174.133 176.094 0.051 0.000 1.048 56 V CA -2.354 59.967 62.300 0.035 0.000 0.967 56 V CB 1.041 32.878 31.823 0.022 0.000 0.988 56 V HN 0.455 nan 8.190 nan 0.000 0.473 57 P HA 0.014 nan 4.420 nan 0.000 0.285 57 P C 0.502 177.880 177.300 0.130 0.000 1.282 57 P CA 0.069 63.226 63.100 0.095 0.000 0.778 57 P CB 0.589 32.344 31.700 0.093 0.000 1.222 58 F N 0.146 120.108 119.950 0.020 0.000 2.149 58 F HA -0.011 4.514 4.527 -0.002 0.000 0.294 58 F C 2.696 178.514 175.800 0.029 0.000 1.095 58 F CA 1.527 59.536 58.000 0.014 0.000 1.276 58 F CB -0.292 38.709 39.000 0.001 0.000 1.023 58 F HN 0.166 nan 8.300 nan 0.000 0.480 59 K N 0.528 121.048 120.400 0.200 0.000 1.978 59 K HA -0.179 4.139 4.320 -0.003 0.000 0.214 59 K C 2.289 178.910 176.600 0.035 0.000 1.049 59 K CA 1.601 57.953 56.287 0.108 0.000 0.939 59 K CB -0.692 31.937 32.500 0.215 0.000 0.721 59 K HN 0.295 nan 8.250 nan 0.000 0.441 60 A N 1.013 123.871 122.820 0.063 0.000 1.903 60 A HA -0.250 4.068 4.320 -0.003 0.000 0.219 60 A C 2.344 179.929 177.584 0.002 0.000 1.191 60 A CA 2.477 54.544 52.037 0.050 0.000 0.638 60 A CB -1.308 17.720 19.000 0.046 0.000 0.823 60 A HN 0.552 nan 8.150 nan 0.000 0.451 61 A N -0.450 122.339 122.820 -0.052 0.000 1.870 61 A HA -0.207 4.111 4.320 -0.003 0.000 0.219 61 A C 2.213 179.715 177.584 -0.137 0.000 1.224 61 A CA 2.231 54.211 52.037 -0.095 0.000 0.650 61 A CB -0.930 17.990 19.000 -0.133 0.000 0.836 61 A HN 1.046 nan 8.150 nan 0.000 0.454 62 L N 0.175 121.227 121.223 -0.285 0.000 2.093 62 L HA -0.098 4.240 4.340 -0.003 0.000 0.208 62 L C 2.677 179.534 176.870 -0.021 0.000 1.085 62 L CA 3.016 57.699 54.840 -0.262 0.000 0.755 62 L CB -0.981 40.752 42.059 -0.544 0.000 0.904 62 L HN 0.606 nan 8.230 nan 0.000 0.435 63 T N -3.773 110.845 114.554 0.106 0.000 3.007 63 T HA -0.150 4.198 4.350 -0.003 0.000 0.270 63 T C 1.748 176.551 174.700 0.172 0.000 1.107 63 T CA 1.351 63.646 62.100 0.325 0.000 1.118 63 T CB -0.332 68.751 68.868 0.358 0.000 0.889 63 T HN 0.508 nan 8.240 nan 0.000 0.506 64 E N 1.113 121.359 120.200 0.077 0.000 2.079 64 E HA 0.053 4.401 4.350 -0.003 0.000 0.191 64 E C 2.485 179.098 176.600 0.022 0.000 0.961 64 E CA 0.256 56.684 56.400 0.047 0.000 0.823 64 E CB 0.089 29.803 29.700 0.024 0.000 0.789 64 E HN 0.543 nan 8.360 nan 0.000 0.459 65 R N 0.423 120.923 120.500 -0.001 0.000 2.120 65 R HA -0.113 4.226 4.340 -0.003 0.000 0.234 65 R C 2.270 178.558 176.300 -0.021 0.000 1.123 65 R CA 0.800 56.892 56.100 -0.013 0.000 0.975 65 R CB -0.174 30.110 30.300 -0.027 0.000 0.866 65 R HN 0.085 nan 8.270 nan 0.000 0.446 66 L N 0.224 121.441 121.223 -0.009 0.000 2.209 66 L HA 0.168 4.506 4.340 -0.003 0.000 0.207 66 L C 2.023 178.786 176.870 -0.178 0.000 1.094 66 L CA 1.175 55.965 54.840 -0.085 0.000 0.790 66 L CB -0.477 41.608 42.059 0.043 0.000 0.932 66 L HN 0.121 nan 8.230 nan 0.000 0.447 67 A N -0.707 122.111 122.820 -0.003 0.000 2.178 67 A HA -0.079 4.239 4.320 -0.003 0.000 0.218 67 A C 1.905 179.502 177.584 0.021 0.000 1.157 67 A CA 1.774 53.846 52.037 0.058 0.000 0.689 67 A CB -0.554 18.502 19.000 0.093 0.000 0.787 67 A HN 0.562 nan 8.150 nan 0.000 0.465 68 L N -4.359 116.843 121.223 -0.036 0.000 2.588 68 L HA 0.250 4.589 4.340 -0.003 0.000 0.194 68 L C 1.955 178.774 176.870 -0.084 0.000 1.070 68 L CA 0.084 54.902 54.840 -0.036 0.000 0.852 68 L CB -0.975 41.078 42.059 -0.010 0.000 1.199 68 L HN 0.101 nan 8.230 nan 0.000 0.486 69 I N 0.993 121.507 120.570 -0.094 0.000 2.500 69 I HA -0.449 3.720 4.170 -0.003 0.000 0.236 69 I C 0.534 176.586 176.117 -0.108 0.000 0.933 69 I CA 1.943 63.188 61.300 -0.092 0.000 1.250 69 I CB -1.222 36.719 38.000 -0.098 0.000 0.957 69 I HN 0.652 nan 8.210 nan 0.000 0.405 70 Q N -0.519 119.113 119.800 -0.280 0.000 2.457 70 Q HA -0.158 4.180 4.340 -0.003 0.000 0.333 70 Q C -2.096 173.884 176.000 -0.033 0.000 1.448 70 Q CA 0.313 56.021 55.803 -0.158 0.000 0.891 70 Q CB -1.767 27.005 28.738 0.056 0.000 1.142 70 Q HN 0.494 nan 8.270 nan 0.000 0.375 71 P HA 0.047 nan 4.420 nan 0.000 0.275 71 P C 0.442 177.837 177.300 0.159 0.000 1.276 71 P CA 0.380 63.511 63.100 0.050 0.000 0.782 71 P CB 0.982 32.708 31.700 0.042 0.000 0.851 72 S N 3.934 119.660 115.700 0.042 0.000 2.598 72 S HA 0.059 4.527 4.470 -0.003 0.000 0.256 72 S C 1.518 175.881 174.600 -0.394 0.000 1.350 72 S CA -0.250 57.919 58.200 -0.052 0.000 0.984 72 S CB 0.783 63.951 63.200 -0.054 0.000 0.930 72 S HN 0.481 nan 8.310 nan 0.000 0.577 73 R N 0.839 120.889 120.500 -0.751 0.000 2.062 73 R HA -0.099 4.239 4.340 -0.003 0.000 0.231 73 R C 2.151 178.143 176.300 -0.515 0.000 1.136 73 R CA 1.698 57.077 56.100 -1.201 0.000 0.948 73 R CB -0.661 29.037 30.300 -1.003 0.000 0.845 73 R HN 0.892 nan 8.270 nan 0.000 0.430 74 E N 1.066 121.077 120.200 -0.315 0.000 2.119 74 E HA -0.344 4.004 4.350 -0.003 0.000 0.221 74 E C 1.937 178.453 176.600 -0.140 0.000 1.062 74 E CA 2.142 58.435 56.400 -0.179 0.000 0.894 74 E CB -0.721 28.902 29.700 -0.128 0.000 0.785 74 E HN 0.604 nan 8.360 nan 0.000 0.472 75 Q N 0.443 120.167 119.800 -0.126 0.000 2.061 75 Q HA -0.135 4.203 4.340 -0.003 0.000 0.204 75 Q C 2.643 178.603 176.000 -0.066 0.000 0.984 75 Q CA 2.066 57.824 55.803 -0.075 0.000 0.846 75 Q CB -0.596 28.114 28.738 -0.047 0.000 0.902 75 Q HN 0.443 nan 8.270 nan 0.000 0.421 76 V N -1.379 118.485 119.914 -0.085 0.000 2.913 76 V HA -0.226 3.892 4.120 -0.003 0.000 0.260 76 V C 2.017 178.079 176.094 -0.053 0.000 1.098 76 V CA 1.972 64.253 62.300 -0.031 0.000 1.121 76 V CB -0.417 31.426 31.823 0.033 0.000 0.714 76 V HN 0.262 nan 8.190 nan 0.000 0.487 77 Q N 0.429 120.174 119.800 -0.093 0.000 2.096 77 Q HA -0.043 4.295 4.340 -0.003 0.000 0.197 77 Q C 2.443 178.404 176.000 -0.065 0.000 0.964 77 Q CA 1.400 57.156 55.803 -0.080 0.000 0.838 77 Q CB -0.080 28.598 28.738 -0.100 0.000 0.906 77 Q HN 0.626 nan 8.270 nan 0.000 0.444 78 R N 0.016 120.478 120.500 -0.063 0.000 2.120 78 R HA -0.105 4.233 4.340 -0.003 0.000 0.234 78 R C 2.228 178.497 176.300 -0.052 0.000 1.123 78 R CA 0.992 57.062 56.100 -0.049 0.000 0.975 78 R CB -0.386 29.889 30.300 -0.041 0.000 0.866 78 R HN 0.287 nan 8.270 nan 0.000 0.446 79 L N 1.312 122.503 121.223 -0.054 0.000 1.976 79 L HA -0.175 4.163 4.340 -0.003 0.000 0.209 79 L C 2.026 178.829 176.870 -0.112 0.000 1.071 79 L CA 1.915 56.718 54.840 -0.063 0.000 0.746 79 L CB -0.754 41.283 42.059 -0.037 0.000 0.890 79 L HN 0.186 nan 8.230 nan 0.000 0.432 80 I N 0.414 120.909 120.570 -0.125 0.000 2.151 80 I HA -0.309 3.859 4.170 -0.003 0.000 0.243 80 I C 2.764 178.790 176.117 -0.151 0.000 1.080 80 I CA 1.408 62.584 61.300 -0.207 0.000 1.339 80 I CB -0.633 37.293 38.000 -0.123 0.000 1.039 80 I HN 0.320 nan 8.210 nan 0.000 0.409 81 A N 0.060 122.833 122.820 -0.077 0.000 1.978 81 A HA -0.273 4.045 4.320 -0.003 0.000 0.220 81 A C 2.320 179.881 177.584 -0.038 0.000 1.170 81 A CA 2.038 54.051 52.037 -0.041 0.000 0.636 81 A CB -0.630 18.351 19.000 -0.032 0.000 0.810 81 A HN 0.577 nan 8.150 nan 0.000 0.448 82 E N -1.070 119.097 120.200 -0.056 0.000 2.435 82 E HA -0.060 4.288 4.350 -0.003 0.000 0.195 82 E C 0.509 177.069 176.600 -0.067 0.000 1.029 82 E CA 0.429 56.802 56.400 -0.044 0.000 0.865 82 E CB -0.094 29.582 29.700 -0.040 0.000 0.833 82 E HN 0.522 nan 8.360 nan 0.000 0.510 83 Q N -0.895 118.833 119.800 -0.120 0.000 2.453 83 Q HA -0.161 4.177 4.340 -0.003 0.000 0.294 83 Q C -1.887 173.960 176.000 -0.254 0.000 1.295 83 Q CA 0.343 56.046 55.803 -0.166 0.000 0.853 83 Q CB -0.656 28.070 28.738 -0.020 0.000 1.193 83 Q HN 0.359 nan 8.270 nan 0.000 0.461 84 P HA -0.116 nan 4.420 nan 0.000 0.217 84 P C -1.948 175.111 177.300 -0.402 0.000 1.148 84 P CA 1.021 63.972 63.100 -0.247 0.000 0.834 84 P CB -0.401 31.232 31.700 -0.113 0.000 0.783 85 P HA -0.003 nan 4.420 nan 0.000 0.267 85 P C -0.564 176.589 177.300 -0.246 0.000 1.209 85 P CA 1.018 64.017 63.100 -0.168 0.000 0.763 85 P CB 0.064 31.739 31.700 -0.041 0.000 0.816 86 H N 3.079 122.186 119.070 0.062 0.000 2.589 86 H HA 0.250 4.804 4.556 -0.003 0.000 0.335 86 H C 0.036 175.400 175.328 0.061 0.000 1.019 86 H CA -0.862 55.220 56.048 0.058 0.000 1.213 86 H CB 0.928 30.718 29.762 0.046 0.000 1.472 86 H HN 0.223 nan 8.280 nan 0.000 0.508 87 L N 2.469 123.791 121.223 0.164 0.000 2.485 87 L HA 0.003 4.341 4.340 -0.003 0.000 0.275 87 L C 1.011 177.960 176.870 0.132 0.000 1.207 87 L CA 0.551 55.456 54.840 0.108 0.000 0.855 87 L CB 0.189 42.276 42.059 0.047 0.000 1.114 87 L HN 0.552 nan 8.230 nan 0.000 0.485 88 T N 5.261 119.912 114.554 0.161 0.000 2.987 88 T HA 0.141 4.489 4.350 -0.003 0.000 0.288 88 T C -1.641 173.195 174.700 0.227 0.000 0.981 88 T CA -0.781 61.451 62.100 0.219 0.000 1.031 88 T CB 0.062 69.133 68.868 0.339 0.000 0.976 88 T HN 0.488 nan 8.240 nan 0.000 0.612 89 P HA -0.241 nan 4.420 nan 0.000 0.176 89 P C 0.763 178.119 177.300 0.092 0.000 1.146 89 P CA 1.479 64.648 63.100 0.115 0.000 0.846 89 P CB -0.445 31.314 31.700 0.100 0.000 1.151 90 G N -3.699 105.151 108.800 0.083 0.000 5.068 90 G HA2 0.094 4.052 3.960 -0.003 0.000 0.218 90 G HA3 0.094 4.052 3.960 -0.003 0.000 0.218 90 G C 0.449 175.240 174.900 -0.181 0.000 0.891 90 G CA 0.018 45.116 45.100 -0.003 0.000 0.776 90 G HN 0.241 nan 8.290 nan 0.000 0.284 91 I N 1.457 121.897 120.570 -0.216 0.000 2.385 91 I HA 0.152 4.321 4.170 -0.003 0.000 0.244 91 I C 2.800 178.699 176.117 -0.362 0.000 1.089 91 I CA 1.503 62.531 61.300 -0.454 0.000 1.410 91 I CB -0.172 37.607 38.000 -0.368 0.000 1.117 91 I HN 0.196 nan 8.210 nan 0.000 0.429 92 R N 1.303 121.668 120.500 -0.225 0.000 2.119 92 R HA -0.264 4.074 4.340 -0.003 0.000 0.246 92 R C 1.886 178.074 176.300 -0.187 0.000 1.146 92 R CA 2.218 58.206 56.100 -0.186 0.000 0.962 92 R CB -1.261 28.967 30.300 -0.119 0.000 0.863 92 R HN 0.722 nan 8.270 nan 0.000 0.442 93 E N 0.522 120.617 120.200 -0.174 0.000 2.190 93 E HA -0.105 4.243 4.350 -0.003 0.000 0.191 93 E C 2.059 178.540 176.600 -0.197 0.000 0.978 93 E CA 0.264 56.570 56.400 -0.156 0.000 0.839 93 E CB -0.195 29.435 29.700 -0.116 0.000 0.787 93 E HN 0.270 nan 8.360 nan 0.000 0.473 94 L N 1.287 122.351 121.223 -0.265 0.000 2.093 94 L HA -0.084 4.254 4.340 -0.003 0.000 0.208 94 L C 2.420 179.096 176.870 -0.323 0.000 1.085 94 L CA 1.094 55.743 54.840 -0.319 0.000 0.755 94 L CB -0.253 41.527 42.059 -0.466 0.000 0.904 94 L HN 0.198 nan 8.230 nan 0.000 0.435 95 V N -2.106 117.592 119.914 -0.360 0.000 2.453 95 V HA -0.224 3.894 4.120 -0.003 0.000 0.247 95 V C 2.575 178.547 176.094 -0.203 0.000 1.048 95 V CA 1.891 64.007 62.300 -0.307 0.000 1.049 95 V CB 0.268 31.876 31.823 -0.359 0.000 0.672 95 V HN 0.585 nan 8.190 nan 0.000 0.457 96 S N -0.289 115.297 115.700 -0.190 0.000 2.355 96 S HA -0.132 4.336 4.470 -0.003 0.000 0.222 96 S C 2.079 176.596 174.600 -0.138 0.000 1.031 96 S CA 1.062 59.175 58.200 -0.146 0.000 0.993 96 S CB -0.284 62.837 63.200 -0.132 0.000 0.859 96 S HN 0.581 nan 8.310 nan 0.000 0.453 97 R N 0.948 121.355 120.500 -0.154 0.000 2.193 97 R HA 0.060 4.398 4.340 -0.003 0.000 0.229 97 R C 2.100 178.309 176.300 -0.153 0.000 1.110 97 R CA 0.640 56.649 56.100 -0.152 0.000 0.988 97 R CB -1.176 29.027 30.300 -0.162 0.000 0.871 97 R HN 0.442 nan 8.270 nan 0.000 0.458 98 L N 0.891 122.024 121.223 -0.150 0.000 2.022 98 L HA -0.174 4.164 4.340 -0.003 0.000 0.204 98 L C 2.688 179.525 176.870 -0.054 0.000 1.076 98 L CA 1.368 56.145 54.840 -0.106 0.000 0.749 98 L CB -0.594 41.396 42.059 -0.115 0.000 0.903 98 L HN 0.170 nan 8.230 nan 0.000 0.439 99 Q N 0.134 119.893 119.800 -0.069 0.000 2.297 99 Q HA -0.282 4.056 4.340 -0.003 0.000 0.208 99 Q C 1.827 177.800 176.000 -0.046 0.000 0.981 99 Q CA 1.824 57.595 55.803 -0.053 0.000 0.876 99 Q CB -0.492 28.196 28.738 -0.084 0.000 0.921 99 Q HN 0.568 nan 8.270 nan 0.000 0.446 100 E N 1.629 121.789 120.200 -0.066 0.000 2.077 100 E HA -0.178 4.170 4.350 -0.003 0.000 0.193 100 E C 1.553 178.122 176.600 -0.053 0.000 0.989 100 E CA 0.986 57.346 56.400 -0.066 0.000 0.800 100 E CB 0.113 29.759 29.700 -0.089 0.000 0.746 100 E HN 0.392 nan 8.360 nan 0.000 0.452 101 R N 0.260 120.724 120.500 -0.060 0.000 2.335 101 R HA 0.084 4.423 4.340 -0.003 0.000 0.223 101 R C -0.573 175.784 176.300 0.095 0.000 0.940 101 R CA 0.556 56.626 56.100 -0.050 0.000 1.086 101 R CB -0.057 30.101 30.300 -0.236 0.000 1.073 101 R HN 0.227 nan 8.270 nan 0.000 0.504 102 N N -1.214 117.519 118.700 0.056 0.000 3.222 102 N HA -0.107 4.631 4.740 -0.003 0.000 0.251 102 N C -1.592 173.987 175.510 0.116 0.000 1.091 102 N CA 0.279 53.376 53.050 0.078 0.000 0.670 102 N CB -1.714 36.833 38.487 0.100 0.000 1.076 102 N HN -0.076 nan 8.380 nan 0.000 0.577 103 V N 0.267 120.237 119.914 0.093 0.000 2.638 103 V HA 0.361 4.479 4.120 -0.003 0.000 0.306 103 V C 0.125 176.253 176.094 0.057 0.000 1.052 103 V CA -0.804 61.564 62.300 0.114 0.000 0.885 103 V CB 2.258 34.153 31.823 0.120 0.000 0.999 103 V HN 0.178 nan 8.190 nan 0.000 0.424 104 Q N 3.072 122.927 119.800 0.092 0.000 2.402 104 Q HA 0.297 4.635 4.340 -0.003 0.000 0.238 104 Q C -0.460 175.438 176.000 -0.170 0.000 1.126 104 Q CA -0.173 55.587 55.803 -0.072 0.000 0.904 104 Q CB 1.514 30.271 28.738 0.031 0.000 1.357 104 Q HN 0.579 nan 8.270 nan 0.000 0.491 105 V N 4.310 124.109 119.914 -0.192 0.000 2.614 105 V HA 0.268 4.386 4.120 -0.003 0.000 0.291 105 V C -0.060 175.886 176.094 -0.247 0.000 1.049 105 V CA 0.352 62.621 62.300 -0.051 0.000 1.038 105 V CB 0.145 31.964 31.823 -0.005 0.000 0.980 105 V HN 0.472 nan 8.190 nan 0.000 0.481 106 F N 4.007 124.031 119.950 0.124 0.000 2.593 106 F HA 0.717 5.243 4.527 -0.002 0.000 0.320 106 F C -0.438 175.485 175.800 0.205 0.000 1.060 106 F CA -0.941 57.145 58.000 0.144 0.000 0.940 106 F CB 1.804 40.881 39.000 0.128 0.000 1.268 106 F HN 0.167 nan 8.300 nan 0.000 0.475 107 L N 2.683 124.157 121.223 0.418 0.000 2.386 107 L HA 0.621 4.959 4.340 -0.003 0.000 0.271 107 L C -0.861 176.211 176.870 0.336 0.000 0.993 107 L CA -0.810 54.218 54.840 0.313 0.000 0.819 107 L CB 1.820 43.992 42.059 0.189 0.000 1.294 107 L HN 0.370 nan 8.230 nan 0.000 0.414 108 I N 1.670 122.398 120.570 0.263 0.000 2.468 108 I HA 0.558 4.726 4.170 -0.003 0.000 0.285 108 I C -0.383 175.827 176.117 0.155 0.000 1.039 108 I CA -0.261 61.171 61.300 0.220 0.000 1.074 108 I CB 1.989 40.066 38.000 0.128 0.000 1.228 108 I HN 0.494 nan 8.210 nan 0.000 0.436 109 S N 2.662 118.448 115.700 0.144 0.000 2.588 109 S HA 0.649 5.117 4.470 -0.003 0.000 0.275 109 S C 0.628 175.269 174.600 0.068 0.000 1.130 109 S CA -0.241 58.013 58.200 0.089 0.000 0.855 109 S CB 1.892 65.136 63.200 0.074 0.000 1.116 109 S HN 0.810 nan 8.310 nan 0.000 0.472 110 G N 1.301 110.130 108.800 0.048 0.000 2.939 110 G HA2 0.341 4.299 3.960 -0.003 0.000 0.210 110 G HA3 0.341 4.299 3.960 -0.003 0.000 0.210 110 G C 0.782 175.653 174.900 -0.049 0.000 1.160 110 G CA 0.361 45.528 45.100 0.111 0.000 0.770 110 G HN 0.868 nan 8.290 nan 0.000 0.543 111 G N 0.071 108.777 108.800 -0.157 0.000 2.467 111 G HA2 0.402 4.360 3.960 -0.003 0.000 0.243 111 G HA3 0.402 4.360 3.960 -0.003 0.000 0.243 111 G C -0.555 174.051 174.900 -0.490 0.000 1.521 111 G CA -0.541 44.271 45.100 -0.480 0.000 1.055 111 G HN 0.176 nan 8.290 nan 0.000 0.553 112 F N -1.702 118.284 119.950 0.060 0.000 2.532 112 F HA 0.458 4.983 4.527 -0.003 0.000 0.321 112 F C 1.270 177.112 175.800 0.071 0.000 1.089 112 F CA -0.959 57.078 58.000 0.062 0.000 0.926 112 F CB 2.648 41.691 39.000 0.072 0.000 1.168 112 F HN 0.405 nan 8.300 nan 0.000 0.459 113 R N 0.650 121.315 120.500 0.275 0.000 2.193 113 R HA -0.112 4.226 4.340 -0.003 0.000 0.229 113 R C 1.380 177.776 176.300 0.160 0.000 1.110 113 R CA 1.665 57.866 56.100 0.167 0.000 0.988 113 R CB -0.035 30.335 30.300 0.118 0.000 0.871 113 R HN 0.742 nan 8.270 nan 0.000 0.458 114 S N 0.690 116.514 115.700 0.206 0.000 2.348 114 S HA -0.121 4.348 4.470 -0.003 0.000 0.221 114 S C 1.853 176.546 174.600 0.154 0.000 1.033 114 S CA 1.515 59.820 58.200 0.175 0.000 1.010 114 S CB -0.198 63.125 63.200 0.205 0.000 0.891 114 S HN 0.330 nan 8.310 nan 0.000 0.442 115 I N 2.208 122.883 120.570 0.175 0.000 2.193 115 I HA -0.118 4.050 4.170 -0.003 0.000 0.240 115 I C 2.585 178.784 176.117 0.137 0.000 1.084 115 I CA 1.048 62.418 61.300 0.118 0.000 1.365 115 I CB -1.123 36.940 38.000 0.104 0.000 1.064 115 I HN 0.229 nan 8.210 nan 0.000 0.410 116 V N -0.277 119.712 119.914 0.125 0.000 2.380 116 V HA -0.292 3.826 4.120 -0.003 0.000 0.251 116 V C 2.448 178.602 176.094 0.100 0.000 1.063 116 V CA 2.294 64.659 62.300 0.108 0.000 1.055 116 V CB -0.942 30.941 31.823 0.099 0.000 0.657 116 V HN 0.361 nan 8.190 nan 0.000 0.455 117 E N 0.751 121.011 120.200 0.100 0.000 2.058 117 E HA -0.268 4.080 4.350 -0.003 0.000 0.194 117 E C 2.294 178.939 176.600 0.075 0.000 0.997 117 E CA 1.966 58.407 56.400 0.069 0.000 0.801 117 E CB -0.791 28.951 29.700 0.069 0.000 0.746 117 E HN 0.907 nan 8.360 nan 0.000 0.450 118 H N 0.060 119.137 119.070 0.011 0.000 2.352 118 H HA -0.076 4.478 4.556 -0.003 0.000 0.299 118 H C 2.009 177.329 175.328 -0.013 0.000 1.097 118 H CA 1.895 57.942 56.048 -0.002 0.000 1.311 118 H CB -0.378 29.386 29.762 0.003 0.000 1.377 118 H HN 0.102 nan 8.280 nan 0.000 0.504 119 V N 1.766 121.774 119.914 0.157 0.000 2.392 119 V HA -0.294 3.824 4.120 -0.003 0.000 0.249 119 V C 3.149 179.198 176.094 -0.077 0.000 1.059 119 V CA 1.625 63.954 62.300 0.048 0.000 1.051 119 V CB -1.321 30.561 31.823 0.098 0.000 0.658 119 V HN 0.659 nan 8.190 nan 0.000 0.455 120 A N -0.008 122.780 122.820 -0.052 0.000 1.835 120 A HA -0.230 4.088 4.320 -0.003 0.000 0.215 120 A C 2.472 179.985 177.584 -0.118 0.000 1.199 120 A CA 2.333 54.324 52.037 -0.076 0.000 0.615 120 A CB -1.005 17.966 19.000 -0.048 0.000 0.838 120 A HN 0.530 nan 8.150 nan 0.000 0.444 121 S N 0.201 115.823 115.700 -0.130 0.000 2.407 121 S HA -0.190 4.278 4.470 -0.003 0.000 0.235 121 S C 1.744 176.243 174.600 -0.167 0.000 1.036 121 S CA 1.664 59.779 58.200 -0.141 0.000 1.013 121 S CB -0.250 62.862 63.200 -0.146 0.000 0.820 121 S HN 0.553 nan 8.310 nan 0.000 0.476 122 K N 0.569 120.838 120.400 -0.218 0.000 2.418 122 K HA 0.207 4.525 4.320 -0.003 0.000 0.195 122 K C 1.192 177.705 176.600 -0.146 0.000 1.035 122 K CA 0.372 56.545 56.287 -0.191 0.000 1.003 122 K CB -0.049 32.315 32.500 -0.228 0.000 0.793 122 K HN 0.395 nan 8.250 nan 0.000 0.494 123 L N 0.410 121.544 121.223 -0.148 0.000 2.628 123 L HA 0.095 4.434 4.340 -0.003 0.000 0.229 123 L C -0.525 176.259 176.870 -0.143 0.000 1.137 123 L CA -0.117 54.629 54.840 -0.157 0.000 0.909 123 L CB -0.558 41.389 42.059 -0.186 0.000 1.137 123 L HN 0.209 nan 8.230 nan 0.000 0.470 124 N N 0.704 119.328 118.700 -0.127 0.000 2.727 124 N HA -0.195 4.543 4.740 -0.003 0.000 0.249 124 N C -0.381 175.058 175.510 -0.117 0.000 1.048 124 N CA 0.421 53.404 53.050 -0.112 0.000 0.714 124 N CB -0.913 37.513 38.487 -0.103 0.000 0.959 124 N HN 0.308 nan 8.380 nan 0.000 0.544 125 I N 0.872 121.369 120.570 -0.122 0.000 2.428 125 I HA 0.335 4.503 4.170 -0.003 0.000 0.296 125 I C -1.596 174.451 176.117 -0.117 0.000 0.985 125 I CA -2.064 59.159 61.300 -0.129 0.000 1.260 125 I CB 1.138 39.062 38.000 -0.127 0.000 1.389 125 I HN -0.072 nan 8.210 nan 0.000 0.484 126 P HA 0.018 nan 4.420 nan 0.000 0.269 126 P C 0.003 177.242 177.300 -0.103 0.000 1.215 126 P CA -0.131 62.898 63.100 -0.119 0.000 0.780 126 P CB 0.962 32.574 31.700 -0.147 0.000 0.898 127 A N 1.912 124.685 122.820 -0.078 0.000 1.930 127 A HA -0.095 4.223 4.320 -0.003 0.000 0.215 127 A C 2.321 179.859 177.584 -0.077 0.000 1.176 127 A CA 1.954 53.953 52.037 -0.063 0.000 0.632 127 A CB -1.633 17.341 19.000 -0.043 0.000 0.819 127 A HN 0.589 nan 8.150 nan 0.000 0.445 128 T N 0.402 114.911 114.554 -0.076 0.000 2.881 128 T HA -0.107 4.241 4.350 -0.003 0.000 0.270 128 T C 0.863 175.510 174.700 -0.088 0.000 1.068 128 T CA 1.386 63.446 62.100 -0.068 0.000 1.131 128 T CB -0.742 68.107 68.868 -0.031 0.000 0.871 128 T HN 0.653 nan 8.240 nan 0.000 0.479 129 N N 1.064 119.701 118.700 -0.105 0.000 3.052 129 N HA 0.326 5.065 4.740 -0.003 0.000 0.302 129 N C -1.366 174.165 175.510 0.035 0.000 1.332 129 N CA -0.442 52.576 53.050 -0.052 0.000 1.129 129 N CB 0.652 38.897 38.487 -0.403 0.000 1.436 129 N HN 0.129 nan 8.380 nan 0.000 0.536 130 V N 0.931 120.753 119.914 -0.153 0.000 2.971 130 V HA 0.432 4.550 4.120 -0.003 0.000 0.309 130 V C -1.179 174.651 176.094 -0.439 0.000 1.130 130 V CA -0.725 61.516 62.300 -0.099 0.000 0.964 130 V CB 2.038 33.839 31.823 -0.037 0.000 1.029 130 V HN 0.114 nan 8.190 nan 0.000 0.427 131 F N 2.804 122.834 119.950 0.133 0.000 2.824 131 F HA 0.822 5.348 4.527 -0.002 0.000 0.375 131 F C 0.314 176.169 175.800 0.091 0.000 1.190 131 F CA -0.122 57.943 58.000 0.109 0.000 1.180 131 F CB 1.586 40.644 39.000 0.096 0.000 1.477 131 F HN 0.667 nan 8.300 nan 0.000 0.542 132 A N 1.724 124.671 122.820 0.211 0.000 2.552 132 A HA 0.668 4.986 4.320 -0.003 0.000 0.288 132 A C -0.927 176.768 177.584 0.186 0.000 1.193 132 A CA -1.105 51.039 52.037 0.179 0.000 0.713 132 A CB 1.007 20.098 19.000 0.153 0.000 1.305 132 A HN 0.492 nan 8.150 nan 0.000 0.424 133 N N 0.208 119.030 118.700 0.203 0.000 2.483 133 N HA 0.376 5.114 4.740 -0.003 0.000 0.264 133 N C -0.481 175.183 175.510 0.257 0.000 1.197 133 N CA 0.188 53.370 53.050 0.221 0.000 0.927 133 N CB 0.421 39.024 38.487 0.195 0.000 1.065 133 N HN 0.430 nan 8.380 nan 0.000 0.461 134 R N 2.126 122.729 120.500 0.171 0.000 2.205 134 R HA 0.225 4.563 4.340 -0.003 0.000 0.342 134 R C -0.645 175.656 176.300 0.001 0.000 1.058 134 R CA -0.817 55.337 56.100 0.090 0.000 0.904 134 R CB 0.399 30.735 30.300 0.060 0.000 1.089 134 R HN 0.336 nan 8.270 nan 0.000 0.471 135 L N 3.064 124.203 121.223 -0.140 0.000 2.456 135 L HA 0.102 4.440 4.340 -0.003 0.000 0.272 135 L C 0.059 176.510 176.870 -0.699 0.000 1.189 135 L CA 0.853 55.450 54.840 -0.406 0.000 0.846 135 L CB 0.376 42.132 42.059 -0.504 0.000 1.111 135 L HN 0.449 nan 8.230 nan 0.000 0.475 136 K N 3.731 123.602 120.400 -0.882 0.000 2.259 136 K HA 0.625 4.943 4.320 -0.003 0.000 0.252 136 K C -1.447 174.434 176.600 -1.199 0.000 0.936 136 K CA -0.500 55.238 56.287 -0.915 0.000 0.810 136 K CB 1.791 33.950 32.500 -0.568 0.000 1.143 136 K HN 0.229 nan 8.250 nan 0.000 0.427 137 F N 0.282 120.067 119.950 -0.275 0.000 2.629 137 F HA 0.414 4.939 4.527 -0.003 0.000 0.316 137 F C -0.204 175.405 175.800 -0.317 0.000 1.081 137 F CA -1.004 56.828 58.000 -0.281 0.000 0.954 137 F CB 0.675 39.609 39.000 -0.110 0.000 1.337 137 F HN 0.373 nan 8.300 nan 0.000 0.474 138 Y N -0.002 120.406 120.300 0.180 0.000 2.392 138 Y HA 0.200 4.748 4.550 -0.003 0.000 0.323 138 Y C 1.312 177.316 175.900 0.173 0.000 1.291 138 Y CA -0.435 57.747 58.100 0.136 0.000 1.345 138 Y CB 0.531 39.054 38.460 0.106 0.000 1.320 138 Y HN 0.618 nan 8.280 nan 0.000 0.518 139 F N 1.629 121.713 119.950 0.223 0.000 2.087 139 F HA -0.353 4.172 4.527 -0.003 0.000 0.299 139 F C 2.063 177.929 175.800 0.110 0.000 1.100 139 F CA 2.146 60.222 58.000 0.127 0.000 1.226 139 F CB -0.349 38.706 39.000 0.092 0.000 0.983 139 F HN 0.568 nan 8.300 nan 0.000 0.479 140 N N 0.458 119.340 118.700 0.303 0.000 2.184 140 N HA -0.144 4.595 4.740 -0.003 0.000 0.190 140 N C 1.468 177.022 175.510 0.074 0.000 1.011 140 N CA 1.697 54.851 53.050 0.174 0.000 0.867 140 N CB -0.700 37.882 38.487 0.158 0.000 0.993 140 N HN 0.545 nan 8.380 nan 0.000 0.433 141 G N -0.736 108.123 108.800 0.098 0.000 2.141 141 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.231 141 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.231 141 G C -0.305 174.639 174.900 0.073 0.000 0.984 141 G CA 0.226 45.328 45.100 0.003 0.000 0.660 141 G HN 0.469 nan 8.290 nan 0.000 0.525 142 E N -0.904 119.441 120.200 0.242 0.000 2.349 142 E HA 0.441 4.789 4.350 -0.003 0.000 0.262 142 E C -0.031 176.813 176.600 0.406 0.000 1.088 142 E CA -1.050 55.536 56.400 0.310 0.000 0.899 142 E CB 0.851 30.755 29.700 0.340 0.000 1.044 142 E HN 0.254 nan 8.360 nan 0.000 0.420 143 Y N 1.223 121.682 120.300 0.264 0.000 2.713 143 Y HA 0.116 4.663 4.550 -0.003 0.000 0.341 143 Y C 0.503 176.437 175.900 0.058 0.000 1.167 143 Y CA -0.130 58.092 58.100 0.202 0.000 1.503 143 Y CB 0.261 38.804 38.460 0.138 0.000 1.199 143 Y HN 0.550 nan 8.280 nan 0.000 0.525 144 A N 4.458 126.780 122.820 -0.830 0.000 2.169 144 A HA 0.297 4.616 4.320 -0.003 0.000 0.210 144 A C 1.615 178.544 177.584 -1.092 0.000 1.168 144 A CA 0.743 52.154 52.037 -1.043 0.000 0.813 144 A CB -0.486 17.768 19.000 -1.243 0.000 0.861 144 A HN 0.883 nan 8.150 nan 0.000 0.481 145 G N -0.303 107.773 108.800 -1.207 0.000 3.226 145 G HA2 0.492 4.450 3.960 -0.003 0.000 0.190 145 G HA3 0.492 4.450 3.960 -0.003 0.000 0.190 145 G C 0.060 174.730 174.900 -0.383 0.000 1.988 145 G CA 0.436 44.940 45.100 -0.994 0.000 0.859 145 G HN 0.771 nan 8.290 nan 0.000 0.631 146 F N -2.105 117.722 119.950 -0.205 0.000 2.741 146 F HA 0.576 5.101 4.527 -0.003 0.000 0.313 146 F C -1.478 174.267 175.800 -0.090 0.000 1.153 146 F CA -2.075 55.830 58.000 -0.158 0.000 0.931 146 F CB 0.641 39.623 39.000 -0.030 0.000 1.335 146 F HN 0.281 nan 8.300 nan 0.000 0.460 147 D N 1.145 121.721 120.400 0.294 0.000 2.450 147 D HA 0.130 4.769 4.640 -0.003 0.000 0.247 147 D C 0.195 176.735 176.300 0.401 0.000 1.162 147 D CA 0.433 54.555 54.000 0.204 0.000 0.879 147 D CB 0.875 41.761 40.800 0.143 0.000 1.163 147 D HN 0.698 nan 8.370 nan 0.000 0.472 148 E N 1.432 121.776 120.200 0.240 0.000 2.501 148 E HA 0.021 4.369 4.350 -0.003 0.000 0.200 148 E C 0.934 177.649 176.600 0.192 0.000 1.016 148 E CA 0.114 56.697 56.400 0.305 0.000 0.921 148 E CB 0.416 30.205 29.700 0.148 0.000 1.034 148 E HN 0.551 nan 8.360 nan 0.000 0.468 149 T N -2.839 111.803 114.554 0.147 0.000 3.001 149 T HA 0.023 4.372 4.350 -0.003 0.000 0.251 149 T C 0.935 175.704 174.700 0.115 0.000 1.040 149 T CA -0.347 61.818 62.100 0.107 0.000 0.985 149 T CB 0.262 69.176 68.868 0.077 0.000 1.011 149 T HN -0.153 nan 8.240 nan 0.000 0.509 150 Q N 2.903 122.789 119.800 0.143 0.000 2.274 150 Q HA 0.233 4.571 4.340 -0.003 0.000 0.280 150 Q C -1.698 174.377 176.000 0.125 0.000 1.047 150 Q CA -1.835 54.057 55.803 0.147 0.000 0.907 150 Q CB 1.099 29.938 28.738 0.168 0.000 1.171 150 Q HN 0.112 nan 8.270 nan 0.000 0.381 151 P HA -0.296 nan 4.420 nan 0.000 0.224 151 P C 0.682 177.997 177.300 0.025 0.000 1.153 151 P CA 2.320 65.445 63.100 0.042 0.000 0.947 151 P CB -0.108 31.595 31.700 0.006 0.000 0.790 152 T N -2.647 111.932 114.554 0.041 0.000 3.400 152 T HA 0.210 4.558 4.350 -0.003 0.000 0.254 152 T C 1.265 176.033 174.700 0.112 0.000 1.153 152 T CA 0.575 62.675 62.100 0.000 0.000 1.012 152 T CB -1.039 67.861 68.868 0.054 0.000 0.994 152 T HN 0.077 nan 8.240 nan 0.000 0.555 153 A N 0.609 123.525 122.820 0.160 0.000 2.195 153 A HA 0.277 4.595 4.320 -0.003 0.000 0.210 153 A C 0.929 178.730 177.584 0.361 0.000 1.165 153 A CA -0.204 51.994 52.037 0.269 0.000 0.806 153 A CB 0.098 19.238 19.000 0.233 0.000 0.847 153 A HN 0.795 nan 8.150 nan 0.000 0.482 154 E N 0.046 120.361 120.200 0.192 0.000 2.239 154 E HA 0.515 4.863 4.350 -0.003 0.000 0.261 154 E C -0.865 175.742 176.600 0.012 0.000 1.016 154 E CA -0.867 55.631 56.400 0.163 0.000 0.882 154 E CB 0.684 30.433 29.700 0.081 0.000 1.190 154 E HN 0.035 nan 8.360 nan 0.000 0.415 155 S N 0.136 115.866 115.700 0.050 0.000 2.533 155 S HA 0.350 4.818 4.470 -0.003 0.000 0.282 155 S C 0.986 175.507 174.600 -0.133 0.000 1.304 155 S CA 0.261 58.428 58.200 -0.055 0.000 1.063 155 S CB 0.531 63.759 63.200 0.047 0.000 0.881 155 S HN 0.885 nan 8.310 nan 0.000 0.493 156 G N 2.462 111.130 108.800 -0.220 0.000 2.225 156 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.267 156 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.267 156 G C 0.704 175.505 174.900 -0.165 0.000 1.024 156 G CA 0.130 45.125 45.100 -0.175 0.000 0.784 156 G HN 1.075 nan 8.290 nan 0.000 0.507 157 G N -0.563 108.116 108.800 -0.202 0.000 2.985 157 G HA2 0.210 4.168 3.960 -0.003 0.000 0.209 157 G HA3 0.210 4.168 3.960 -0.003 0.000 0.209 157 G C 1.303 176.108 174.900 -0.158 0.000 1.165 157 G CA 1.135 46.146 45.100 -0.149 0.000 0.776 157 G HN 0.637 nan 8.290 nan 0.000 0.541 158 K N 0.639 120.928 120.400 -0.184 0.000 2.147 158 K HA 0.026 4.344 4.320 -0.003 0.000 0.205 158 K C 2.358 178.869 176.600 -0.149 0.000 1.049 158 K CA 1.520 57.714 56.287 -0.155 0.000 0.936 158 K CB -0.359 32.053 32.500 -0.147 0.000 0.722 158 K HN 0.165 nan 8.250 nan 0.000 0.446 159 G N -0.167 108.547 108.800 -0.143 0.000 2.539 159 G HA2 -0.109 3.849 3.960 -0.003 0.000 0.215 159 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.215 159 G C 1.031 175.844 174.900 -0.145 0.000 1.141 159 G CA 0.018 45.036 45.100 -0.137 0.000 0.806 159 G HN 0.228 nan 8.290 nan 0.000 0.533 160 K N -0.001 120.317 120.400 -0.137 0.000 2.360 160 K HA -0.005 4.313 4.320 -0.003 0.000 0.201 160 K C 2.210 178.708 176.600 -0.170 0.000 1.046 160 K CA 0.838 57.049 56.287 -0.127 0.000 0.940 160 K CB 0.017 32.458 32.500 -0.099 0.000 0.748 160 K HN 0.256 nan 8.250 nan 0.000 0.465 161 V N 0.446 120.220 119.914 -0.234 0.000 2.581 161 V HA -0.024 4.094 4.120 -0.003 0.000 0.240 161 V C 1.751 177.611 176.094 -0.389 0.000 1.054 161 V CA 0.651 62.720 62.300 -0.385 0.000 1.076 161 V CB 0.036 31.521 31.823 -0.563 0.000 0.748 161 V HN 0.244 nan 8.190 nan 0.000 0.474 162 I N 0.346 120.731 120.570 -0.308 0.000 2.423 162 I HA -0.228 3.940 4.170 -0.003 0.000 0.254 162 I C 2.284 178.273 176.117 -0.213 0.000 1.151 162 I CA 1.977 63.114 61.300 -0.272 0.000 1.421 162 I CB -0.089 37.797 38.000 -0.190 0.000 1.079 162 I HN 0.280 nan 8.210 nan 0.000 0.431 163 K N -0.034 120.257 120.400 -0.181 0.000 2.404 163 K HA -0.033 4.285 4.320 -0.003 0.000 0.194 163 K C 1.825 178.332 176.600 -0.155 0.000 1.023 163 K CA 0.612 56.815 56.287 -0.140 0.000 1.094 163 K CB 0.003 32.438 32.500 -0.108 0.000 0.841 163 K HN 0.335 nan 8.250 nan 0.000 0.523 164 F N 1.061 120.896 119.950 -0.193 0.000 2.098 164 F HA 0.029 4.554 4.527 -0.003 0.000 0.294 164 F C 2.658 178.345 175.800 -0.188 0.000 1.107 164 F CA 1.397 59.282 58.000 -0.191 0.000 1.234 164 F CB -1.292 37.583 39.000 -0.208 0.000 1.002 164 F HN 0.082 nan 8.300 nan 0.000 0.472 165 L N 0.379 121.490 121.223 -0.187 0.000 2.189 165 L HA -0.112 4.226 4.340 -0.003 0.000 0.214 165 L C 2.213 179.183 176.870 0.166 0.000 1.097 165 L CA 3.137 57.964 54.840 -0.022 0.000 0.764 165 L CB -1.945 39.921 42.059 -0.322 0.000 0.900 165 L HN 0.668 nan 8.230 nan 0.000 0.436 166 K N -1.325 119.080 120.400 0.008 0.000 2.099 166 K HA -0.127 4.191 4.320 -0.003 0.000 0.203 166 K C 2.225 178.653 176.600 -0.287 0.000 1.047 166 K CA 0.914 57.208 56.287 0.012 0.000 0.963 166 K CB -0.032 32.462 32.500 -0.009 0.000 0.759 166 K HN 0.694 nan 8.250 nan 0.000 0.451 167 E N 0.722 120.746 120.200 -0.293 0.000 2.086 167 E HA -0.242 4.106 4.350 -0.003 0.000 0.205 167 E C 1.956 178.211 176.600 -0.575 0.000 1.027 167 E CA 1.891 58.065 56.400 -0.377 0.000 0.830 167 E CB 0.173 29.749 29.700 -0.207 0.000 0.751 167 E HN 0.225 nan 8.360 nan 0.000 0.456 168 K N -0.535 119.592 120.400 -0.455 0.000 2.021 168 K HA -0.061 4.257 4.320 -0.003 0.000 0.205 168 K C 1.904 178.252 176.600 -0.420 0.000 1.047 168 K CA 0.946 56.933 56.287 -0.499 0.000 0.943 168 K CB -0.117 31.931 32.500 -0.753 0.000 0.725 168 K HN 0.148 nan 8.250 nan 0.000 0.439 169 F N 0.323 120.267 119.950 -0.010 0.000 2.776 169 F HA 0.127 4.653 4.527 -0.002 0.000 0.300 169 F C -0.215 175.440 175.800 -0.243 0.000 1.116 169 F CA -0.248 57.675 58.000 -0.128 0.000 1.375 169 F CB -0.873 37.998 39.000 -0.215 0.000 1.109 169 F HN 0.121 nan 8.300 nan 0.000 0.585 170 H N -1.422 117.602 119.070 -0.077 0.000 2.631 170 H HA -0.209 4.345 4.556 -0.004 0.000 0.322 170 H C 0.570 175.833 175.328 -0.108 0.000 1.035 170 H CA 0.085 56.102 56.048 -0.053 0.000 1.070 170 H CB -1.950 27.779 29.762 -0.056 0.000 1.622 170 H HN 0.190 nan 8.280 nan 0.000 0.373 171 F N 1.023 121.049 119.950 0.126 0.000 2.123 171 F HA 0.047 4.572 4.527 -0.004 0.000 0.289 171 F C 1.367 177.214 175.800 0.078 0.000 1.099 171 F CA 1.213 59.283 58.000 0.116 0.000 1.234 171 F CB 0.184 39.244 39.000 0.100 0.000 1.034 171 F HN 0.370 nan 8.300 nan 0.000 0.479 172 K N 1.303 121.850 120.400 0.243 0.000 6.958 172 K HA -0.294 4.024 4.320 -0.003 0.000 0.778 172 K C -0.322 176.357 176.600 0.131 0.000 2.415 172 K CA 0.520 56.890 56.287 0.139 0.000 1.749 172 K CB -0.449 32.115 32.500 0.107 0.000 2.102 172 K HN 0.295 nan 8.250 nan 0.000 0.285 173 K N 2.545 122.995 120.400 0.085 0.000 3.466 173 K HA -0.113 4.205 4.320 -0.003 0.000 0.276 173 K C -0.983 175.647 176.600 0.049 0.000 1.128 173 K CA 1.096 57.416 56.287 0.054 0.000 0.829 173 K CB -1.154 31.372 32.500 0.042 0.000 1.334 173 K HN 0.504 nan 8.250 nan 0.000 0.461 174 I N 1.622 122.204 120.570 0.019 0.000 2.562 174 I HA 0.609 4.777 4.170 -0.003 0.000 0.301 174 I C -0.539 175.549 176.117 -0.048 0.000 1.003 174 I CA -1.432 59.853 61.300 -0.026 0.000 1.127 174 I CB 0.799 38.736 38.000 -0.105 0.000 1.304 174 I HN 0.246 nan 8.210 nan 0.000 0.446 175 I N 6.609 127.146 120.570 -0.055 0.000 2.562 175 I HA 0.417 4.585 4.170 -0.003 0.000 0.301 175 I C -0.409 175.650 176.117 -0.096 0.000 1.003 175 I CA -0.434 60.804 61.300 -0.103 0.000 1.127 175 I CB 1.776 39.621 38.000 -0.257 0.000 1.304 175 I HN 0.555 nan 8.210 nan 0.000 0.446 176 M N 6.838 126.410 119.600 -0.046 0.000 2.125 176 M HA 0.550 5.028 4.480 -0.003 0.000 0.321 176 M C -1.645 174.660 176.300 0.008 0.000 0.983 176 M CA -0.128 55.177 55.300 0.008 0.000 0.934 176 M CB 0.799 33.489 32.600 0.151 0.000 1.542 176 M HN 0.222 nan 8.290 nan 0.000 0.424 177 I N 4.925 125.416 120.570 -0.131 0.000 2.297 177 I HA 0.663 4.831 4.170 -0.003 0.000 0.291 177 I C 0.443 176.676 176.117 0.193 0.000 1.033 177 I CA -0.261 61.012 61.300 -0.045 0.000 1.253 177 I CB -0.022 37.906 38.000 -0.120 0.000 1.396 177 I HN 0.861 nan 8.210 nan 0.000 0.476 178 G N 5.201 114.174 108.800 0.288 0.000 2.696 178 G HA2 0.338 4.296 3.960 -0.003 0.000 0.295 178 G HA3 0.338 4.296 3.960 -0.003 0.000 0.295 178 G C 0.193 175.374 174.900 0.468 0.000 1.398 178 G CA -0.427 44.937 45.100 0.440 0.000 0.920 178 G HN 0.591 nan 8.290 nan 0.000 0.492 179 D N 0.224 120.844 120.400 0.366 0.000 2.327 179 D HA 0.135 4.773 4.640 -0.003 0.000 0.205 179 D C 0.960 177.423 176.300 0.272 0.000 0.989 179 D CA 0.602 54.785 54.000 0.306 0.000 0.873 179 D CB 0.660 41.597 40.800 0.228 0.000 0.955 179 D HN 0.553 nan 8.370 nan 0.000 0.515 180 G N -0.424 108.504 108.800 0.214 0.000 2.644 180 G HA2 0.483 4.441 3.960 -0.003 0.000 0.307 180 G HA3 0.483 4.441 3.960 -0.003 0.000 0.307 180 G C 0.571 175.506 174.900 0.058 0.000 1.250 180 G CA -0.147 45.029 45.100 0.127 0.000 0.996 180 G HN 0.094 nan 8.290 nan 0.000 0.489 181 A N -0.765 122.057 122.820 0.003 0.000 2.216 181 A HA 0.117 4.435 4.320 -0.003 0.000 0.214 181 A C 2.087 179.596 177.584 -0.125 0.000 1.160 181 A CA 2.029 54.019 52.037 -0.078 0.000 0.725 181 A CB -0.494 18.473 19.000 -0.055 0.000 0.784 181 A HN 0.521 nan 8.150 nan 0.000 0.472 182 T N -0.131 114.373 114.554 -0.084 0.000 2.937 182 T HA -0.059 4.289 4.350 -0.003 0.000 0.260 182 T C 1.340 175.960 174.700 -0.132 0.000 1.051 182 T CA 1.159 63.195 62.100 -0.107 0.000 1.141 182 T CB -0.209 68.608 68.868 -0.084 0.000 0.879 182 T HN 0.453 nan 8.240 nan 0.000 0.459 183 D N 1.127 121.471 120.400 -0.093 0.000 2.117 183 D HA -0.012 4.627 4.640 -0.003 0.000 0.198 183 D C 1.973 178.054 176.300 -0.365 0.000 0.982 183 D CA 0.817 54.785 54.000 -0.054 0.000 0.828 183 D CB -0.298 40.617 40.800 0.191 0.000 0.967 183 D HN 0.294 nan 8.370 nan 0.000 0.464 184 M N 0.585 119.713 119.600 -0.785 0.000 2.099 184 M HA -0.168 4.310 4.480 -0.003 0.000 0.262 184 M C 1.900 177.830 176.300 -0.617 0.000 1.067 184 M CA 1.482 55.929 55.300 -1.421 0.000 1.124 184 M CB 0.070 32.013 32.600 -1.095 0.000 1.353 184 M HN -0.207 nan 8.290 nan 0.000 0.410 185 E N -0.088 119.899 120.200 -0.354 0.000 2.396 185 E HA -0.126 4.222 4.350 -0.003 0.000 0.200 185 E C 1.380 177.873 176.600 -0.179 0.000 1.023 185 E CA 1.036 57.306 56.400 -0.217 0.000 0.857 185 E CB -0.016 29.589 29.700 -0.157 0.000 0.775 185 E HN 0.609 nan 8.360 nan 0.000 0.525 186 A N -0.671 122.030 122.820 -0.197 0.000 2.218 186 A HA -0.039 4.280 4.320 -0.003 0.000 0.209 186 A C 2.110 179.636 177.584 -0.096 0.000 1.168 186 A CA 0.354 52.311 52.037 -0.133 0.000 0.804 186 A CB -0.558 18.374 19.000 -0.114 0.000 0.834 186 A HN 0.494 nan 8.150 nan 0.000 0.482 187 C N -0.113 119.120 119.300 -0.110 0.000 2.446 187 C HA 0.019 4.477 4.460 -0.003 0.000 0.277 187 C C -0.127 174.849 174.990 -0.023 0.000 1.275 187 C CA 1.397 60.404 59.018 -0.019 0.000 1.727 187 C CB -0.986 26.777 27.740 0.038 0.000 2.010 187 C HN 0.447 nan 8.230 nan 0.000 0.486 188 P HA -0.051 nan 4.420 nan 0.000 0.218 188 P C -1.574 175.701 177.300 -0.041 0.000 1.148 188 P CA 2.106 65.181 63.100 -0.042 0.000 0.822 188 P CB -0.693 30.974 31.700 -0.055 0.000 0.784 189 P HA 0.111 nan 4.420 nan 0.000 0.228 189 P C 0.073 177.342 177.300 -0.052 0.000 1.166 189 P CA 0.748 63.812 63.100 -0.059 0.000 0.812 189 P CB 0.166 31.820 31.700 -0.078 0.000 0.857 190 A N -0.318 122.476 122.820 -0.043 0.000 2.340 190 A HA 0.301 4.619 4.320 -0.003 0.000 0.331 190 A C 0.877 178.464 177.584 0.004 0.000 1.140 190 A CA -0.571 51.448 52.037 -0.030 0.000 0.801 190 A CB 0.746 19.732 19.000 -0.023 0.000 1.234 190 A HN -0.118 nan 8.150 nan 0.000 0.469 191 D N 0.931 121.336 120.400 0.008 0.000 2.126 191 D HA -0.092 4.546 4.640 -0.003 0.000 0.190 191 D C 0.864 177.208 176.300 0.073 0.000 1.001 191 D CA 2.430 56.450 54.000 0.032 0.000 0.841 191 D CB -0.024 40.791 40.800 0.024 0.000 0.949 191 D HN 0.750 nan 8.370 nan 0.000 0.446 192 A N -0.570 122.294 122.820 0.074 0.000 2.486 192 A HA 0.503 4.821 4.320 -0.003 0.000 0.300 192 A C -1.676 176.014 177.584 0.176 0.000 1.048 192 A CA -0.659 51.472 52.037 0.157 0.000 0.696 192 A CB 1.730 20.737 19.000 0.012 0.000 1.278 192 A HN 0.063 nan 8.150 nan 0.000 0.405 193 F N 2.630 122.653 119.950 0.123 0.000 2.467 193 F HA 0.763 5.289 4.527 -0.003 0.000 0.336 193 F C -1.025 174.876 175.800 0.168 0.000 1.123 193 F CA -1.169 56.886 58.000 0.090 0.000 0.964 193 F CB 1.101 40.145 39.000 0.072 0.000 1.136 193 F HN 0.428 nan 8.300 nan 0.000 0.447 194 I N 6.063 126.178 120.570 -0.759 0.000 2.355 194 I HA 0.394 4.562 4.170 -0.003 0.000 0.288 194 I C 0.719 176.199 176.117 -1.061 0.000 0.999 194 I CA -0.774 60.171 61.300 -0.592 0.000 1.163 194 I CB 1.267 39.122 38.000 -0.242 0.000 1.316 194 I HN 0.801 nan 8.210 nan 0.000 0.454 195 G N 5.071 113.337 108.800 -0.891 0.000 2.634 195 G HA2 0.413 4.371 3.960 -0.003 0.000 0.255 195 G HA3 0.413 4.371 3.960 -0.003 0.000 0.255 195 G C -1.303 173.315 174.900 -0.469 0.000 1.205 195 G CA 0.013 44.833 45.100 -0.466 0.000 0.884 195 G HN 0.464 nan 8.290 nan 0.000 0.549 196 F N -0.173 119.453 119.950 -0.541 0.000 2.651 196 F HA 0.540 5.065 4.527 -0.004 0.000 0.329 196 F C 0.135 175.736 175.800 -0.332 0.000 1.186 196 F CA -0.793 56.856 58.000 -0.586 0.000 1.046 196 F CB 1.675 40.450 39.000 -0.375 0.000 1.296 196 F HN 0.666 nan 8.300 nan 0.000 0.497 197 G N 3.602 111.740 108.800 -1.102 0.000 4.828 197 G HA2 0.432 4.390 3.960 -0.003 0.000 0.294 197 G HA3 0.432 4.390 3.960 -0.003 0.000 0.294 197 G C 0.881 175.308 174.900 -0.788 0.000 1.288 197 G CA 0.090 44.830 45.100 -0.600 0.000 0.987 197 G HN 1.331 nan 8.290 nan 0.000 0.587 198 G N 2.291 110.163 108.800 -1.546 0.000 3.465 198 G HA2 -0.486 3.472 3.960 -0.003 0.000 0.274 198 G HA3 -0.486 3.472 3.960 -0.003 0.000 0.274 198 G C 1.512 176.216 174.900 -0.327 0.000 0.930 198 G CA 1.650 46.344 45.100 -0.677 0.000 0.808 198 G HN 0.598 nan 8.290 nan 0.000 1.233 199 N N -0.732 117.811 118.700 -0.262 0.000 2.508 199 N HA 0.167 4.905 4.740 -0.003 0.000 0.186 199 N C 0.518 175.982 175.510 -0.077 0.000 1.034 199 N CA 0.784 53.779 53.050 -0.092 0.000 0.885 199 N CB 0.729 39.214 38.487 -0.002 0.000 1.135 199 N HN 0.593 nan 8.380 nan 0.000 0.435 200 V N 3.046 122.912 119.914 -0.081 0.000 2.409 200 V HA 0.212 4.330 4.120 -0.003 0.000 0.291 200 V C 0.905 177.002 176.094 0.005 0.000 1.020 200 V CA -0.633 61.653 62.300 -0.024 0.000 0.848 200 V CB 0.967 32.800 31.823 0.016 0.000 0.990 200 V HN 0.065 nan 8.190 nan 0.000 0.430 201 I N 4.833 125.409 120.570 0.009 0.000 2.394 201 I HA 0.079 4.247 4.170 -0.003 0.000 0.251 201 I C 1.499 177.625 176.117 0.014 0.000 1.136 201 I CA 0.504 61.819 61.300 0.025 0.000 1.425 201 I CB -1.666 36.320 38.000 -0.024 0.000 1.079 201 I HN 0.832 nan 8.210 nan 0.000 0.425 202 R N 2.654 123.164 120.500 0.018 0.000 2.800 202 R HA -0.217 4.121 4.340 -0.003 0.000 0.246 202 R C 1.360 177.644 176.300 -0.027 0.000 0.855 202 R CA 0.154 56.264 56.100 0.017 0.000 0.631 202 R CB -1.051 29.289 30.300 0.066 0.000 1.386 202 R HN 0.397 nan 8.270 nan 0.000 0.519 203 Q N 0.960 120.726 119.800 -0.057 0.000 2.182 203 Q HA -0.310 4.028 4.340 -0.003 0.000 0.213 203 Q C 1.211 177.166 176.000 -0.075 0.000 1.000 203 Q CA 2.438 58.188 55.803 -0.088 0.000 0.889 203 Q CB -0.071 28.629 28.738 -0.064 0.000 0.932 203 Q HN 0.713 nan 8.270 nan 0.000 0.415 204 Q N -0.369 119.408 119.800 -0.038 0.000 2.541 204 Q HA -0.034 4.304 4.340 -0.003 0.000 0.215 204 Q C 1.588 177.577 176.000 -0.018 0.000 0.977 204 Q CA 0.399 56.184 55.803 -0.030 0.000 0.934 204 Q CB 0.216 28.943 28.738 -0.018 0.000 0.988 204 Q HN 0.177 nan 8.270 nan 0.000 0.521 205 V N -1.060 118.851 119.914 -0.005 0.000 3.212 205 V HA 0.037 4.155 4.120 -0.003 0.000 0.244 205 V C 1.545 177.622 176.094 -0.027 0.000 1.151 205 V CA 0.739 63.079 62.300 0.068 0.000 1.119 205 V CB 0.235 32.191 31.823 0.221 0.000 0.838 205 V HN 0.177 nan 8.190 nan 0.000 0.470 206 K N -0.268 119.968 120.400 -0.273 0.000 2.555 206 K HA -0.091 4.227 4.320 -0.003 0.000 0.193 206 K C 1.065 177.505 176.600 -0.268 0.000 1.032 206 K CA 1.405 57.342 56.287 -0.584 0.000 1.004 206 K CB 0.110 32.130 32.500 -0.800 0.000 0.804 206 K HN 0.515 nan 8.250 nan 0.000 0.496 207 D N -0.414 119.902 120.400 -0.140 0.000 2.725 207 D HA -0.009 4.629 4.640 -0.003 0.000 0.269 207 D C 1.023 177.292 176.300 -0.052 0.000 1.018 207 D CA 0.402 54.349 54.000 -0.088 0.000 0.956 207 D CB -0.077 40.679 40.800 -0.074 0.000 1.141 207 D HN 0.104 nan 8.370 nan 0.000 0.478 208 N N 0.694 119.374 118.700 -0.033 0.000 2.398 208 N HA 0.118 4.857 4.740 -0.003 0.000 0.188 208 N C 0.044 175.560 175.510 0.010 0.000 1.122 208 N CA 0.044 53.083 53.050 -0.019 0.000 0.866 208 N CB 0.997 39.469 38.487 -0.024 0.000 0.970 208 N HN 0.041 nan 8.380 nan 0.000 0.462 209 A N 0.731 123.590 122.820 0.065 0.000 2.305 209 A HA 0.495 4.813 4.320 -0.003 0.000 0.322 209 A C -0.047 177.587 177.584 0.082 0.000 1.187 209 A CA -0.464 51.671 52.037 0.163 0.000 0.825 209 A CB 1.028 20.284 19.000 0.427 0.000 1.164 209 A HN -0.127 nan 8.150 nan 0.000 0.498 210 K N 1.545 121.930 120.400 -0.026 0.000 2.234 210 K HA 0.414 4.733 4.320 -0.003 0.000 0.282 210 K C -1.072 175.470 176.600 -0.096 0.000 1.039 210 K CA 0.171 56.291 56.287 -0.279 0.000 0.928 210 K CB 0.290 32.377 32.500 -0.688 0.000 1.039 210 K HN 0.619 nan 8.250 nan 0.000 0.470 211 W N 2.703 124.041 121.300 0.064 0.000 3.527 211 W HA -0.237 4.422 4.660 -0.003 0.000 0.443 211 W C -1.202 175.337 176.519 0.033 0.000 1.781 211 W CA -0.191 57.171 57.345 0.029 0.000 0.571 211 W CB -1.982 27.451 29.460 -0.044 0.000 2.885 211 W HN 0.548 nan 8.180 nan 0.000 0.639 212 Y N 3.646 124.046 120.300 0.167 0.000 2.363 212 Y HA 0.652 5.200 4.550 -0.004 0.000 0.325 212 Y C 0.435 176.383 175.900 0.080 0.000 0.984 212 Y CA -1.498 56.651 58.100 0.083 0.000 1.248 212 Y CB 0.311 38.806 38.460 0.059 0.000 1.116 212 Y HN 0.119 nan 8.280 nan 0.000 0.470 213 I N 3.824 124.284 120.570 -0.185 0.000 2.886 213 I HA 0.146 4.314 4.170 -0.003 0.000 0.299 213 I C 1.339 177.336 176.117 -0.199 0.000 1.044 213 I CA 0.111 61.370 61.300 -0.068 0.000 1.310 213 I CB 1.424 39.448 38.000 0.039 0.000 1.441 213 I HN 0.694 nan 8.210 nan 0.000 0.578 214 T N 0.654 115.176 114.554 -0.053 0.000 2.925 214 T HA 0.087 4.435 4.350 -0.003 0.000 0.245 214 T C 0.433 175.006 174.700 -0.212 0.000 1.025 214 T CA 0.722 62.763 62.100 -0.099 0.000 1.149 214 T CB 0.153 69.017 68.868 -0.005 0.000 0.866 214 T HN 0.612 nan 8.240 nan 0.000 0.437 215 D N -0.585 119.800 120.400 -0.026 0.000 2.581 215 D HA 0.297 4.935 4.640 -0.003 0.000 0.232 215 D C -0.590 175.871 176.300 0.268 0.000 1.143 215 D CA -0.612 53.446 54.000 0.096 0.000 0.881 215 D CB 1.539 42.376 40.800 0.061 0.000 1.500 215 D HN 0.084 nan 8.370 nan 0.000 0.458 216 F N 0.802 120.957 119.950 0.341 0.000 2.802 216 F HA -0.017 4.508 4.527 -0.004 0.000 0.302 216 F C 1.798 177.621 175.800 0.039 0.000 1.211 216 F CA 0.226 58.284 58.000 0.096 0.000 1.431 216 F CB -0.337 38.616 39.000 -0.077 0.000 1.114 216 F HN 0.099 nan 8.300 nan 0.000 0.567 217 V N -1.805 118.240 119.914 0.219 0.000 2.922 217 V HA -0.054 4.064 4.120 -0.003 0.000 0.242 217 V C 2.053 178.196 176.094 0.083 0.000 1.094 217 V CA 0.541 62.910 62.300 0.115 0.000 1.106 217 V CB -0.151 31.721 31.823 0.082 0.000 0.799 217 V HN 0.028 nan 8.190 nan 0.000 0.474 218 E N 0.412 120.667 120.200 0.092 0.000 2.187 218 E HA -0.259 4.089 4.350 -0.003 0.000 0.199 218 E C 1.623 178.252 176.600 0.047 0.000 1.004 218 E CA 1.276 57.710 56.400 0.057 0.000 0.813 218 E CB -0.139 29.594 29.700 0.054 0.000 0.736 218 E HN 0.400 nan 8.360 nan 0.000 0.468 219 L N 0.162 121.439 121.223 0.091 0.000 2.653 219 L HA 0.142 4.480 4.340 -0.003 0.000 0.232 219 L C 0.747 177.637 176.870 0.033 0.000 1.169 219 L CA 0.412 55.299 54.840 0.077 0.000 0.951 219 L CB 0.210 42.358 42.059 0.147 0.000 1.181 219 L HN 0.146 nan 8.230 nan 0.000 0.460 220 L N -2.287 118.944 121.223 0.015 0.000 2.269 220 L HA 0.231 4.569 4.340 -0.003 0.000 0.200 220 L C 2.396 179.256 176.870 -0.018 0.000 1.069 220 L CA 0.832 55.666 54.840 -0.010 0.000 0.804 220 L CB -1.194 40.860 42.059 -0.009 0.000 0.987 220 L HN 0.292 nan 8.230 nan 0.000 0.468 221 G N 1.066 109.853 108.800 -0.022 0.000 2.446 221 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.217 221 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.217 221 G C 1.432 176.318 174.900 -0.024 0.000 1.168 221 G CA 0.977 46.059 45.100 -0.030 0.000 0.771 221 G HN 0.480 nan 8.290 nan 0.000 0.551 222 E N 0.747 120.929 120.200 -0.029 0.000 2.152 222 E HA -0.029 4.319 4.350 -0.003 0.000 0.192 222 E C 2.411 179.028 176.600 0.029 0.000 0.983 222 E CA 0.330 56.738 56.400 0.013 0.000 0.818 222 E CB -0.741 28.976 29.700 0.027 0.000 0.758 222 E HN 0.377 nan 8.360 nan 0.000 0.467 223 L N 2.266 123.496 121.223 0.012 0.000 2.017 223 L HA -0.197 4.141 4.340 -0.003 0.000 0.208 223 L C 2.379 179.239 176.870 -0.017 0.000 1.073 223 L CA 2.596 57.435 54.840 -0.002 0.000 0.745 223 L CB -0.691 41.350 42.059 -0.030 0.000 0.894 223 L HN 0.234 nan 8.230 nan 0.000 0.432 224 E N -0.241 119.946 120.200 -0.021 0.000 2.031 224 E HA -0.217 4.131 4.350 -0.003 0.000 0.193 224 E C 1.077 177.670 176.600 -0.011 0.000 0.994 224 E CA 0.689 57.074 56.400 -0.025 0.000 0.800 224 E CB -0.219 29.462 29.700 -0.032 0.000 0.752 224 E HN 0.419 nan 8.360 nan 0.000 0.447 225 E N 0.000 120.203 120.200 0.005 0.000 2.725 225 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 225 E CA 0.000 56.411 56.400 0.019 0.000 0.976 225 E CB 0.000 29.714 29.700 0.023 0.000 0.812 225 E HN 0.000 nan 8.360 nan 0.000 0.440