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 1w74_1_B DATA FIRST_RESID 12 DATA SEQUENCE LATATATLHT NRGDIKIALF GNHAPKTVAN FVGLAQGTKD YSTQNASGGP DATA SEQUENCE SGPFYDGAVF HRVIQGFMIQ GGDPTGTGRG GPGYKFADEF HPELQFDKPY DATA SEQUENCE LLAMANAGPG TNGSQFFITV GKTPHLNRRH TIFGEVIDAE SQRVVEAISK DATA SEQUENCE TATDGNDRPT DPVVIESITI S 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.946 176.870 0.127 0.000 1.165 12 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 12 L CB 0.000 41.861 42.059 -0.330 0.000 0.961 13 A N 0.935 123.871 122.820 0.192 0.000 2.425 13 A HA 0.466 4.786 4.320 -0.000 0.000 0.249 13 A C 1.052 178.717 177.584 0.135 0.000 1.084 13 A CA 0.827 52.999 52.037 0.226 0.000 0.781 13 A CB 0.266 19.352 19.000 0.142 0.000 1.019 13 A HN 0.407 nan 8.150 nan 0.000 0.490 14 T N -1.690 112.940 114.554 0.127 0.000 3.040 14 T HA 0.596 4.946 4.350 -0.000 0.000 0.266 14 T C 0.205 174.943 174.700 0.063 0.000 1.005 14 T CA 0.689 62.842 62.100 0.089 0.000 0.906 14 T CB -0.238 68.689 68.868 0.099 0.000 1.082 14 T HN 2.074 nan 8.240 nan 0.000 0.531 15 A N -0.047 122.803 122.820 0.050 0.000 2.567 15 A HA 0.639 4.959 4.320 -0.000 0.000 0.291 15 A C -0.918 176.672 177.584 0.010 0.000 1.048 15 A CA -0.740 51.319 52.037 0.036 0.000 0.661 15 A CB 0.970 20.001 19.000 0.050 0.000 1.288 15 A HN 0.110 nan 8.150 nan 0.000 0.424 16 T N 0.532 115.093 114.554 0.011 0.000 2.876 16 T HA 0.761 5.111 4.350 -0.000 0.000 0.289 16 T C -0.330 174.376 174.700 0.010 0.000 1.014 16 T CA 0.404 62.498 62.100 -0.010 0.000 0.986 16 T CB 1.509 70.375 68.868 -0.003 0.000 1.021 16 T HN 1.824 nan 8.240 nan 0.000 0.458 17 A N 2.257 125.073 122.820 -0.007 0.000 2.365 17 A HA 0.794 5.114 4.320 -0.000 0.000 0.318 17 A C -0.330 177.240 177.584 -0.023 0.000 1.091 17 A CA -0.690 51.363 52.037 0.027 0.000 0.763 17 A CB 1.338 20.427 19.000 0.149 0.000 1.248 17 A HN 0.676 nan 8.150 nan 0.000 0.442 18 T N 3.131 117.652 114.554 -0.055 0.000 2.815 18 T HA 0.445 4.795 4.350 -0.000 0.000 0.289 18 T C -0.369 174.117 174.700 -0.357 0.000 1.000 18 T CA -0.213 61.816 62.100 -0.120 0.000 0.958 18 T CB 0.385 69.280 68.868 0.044 0.000 0.944 18 T HN 0.460 nan 8.240 nan 0.000 0.442 19 L N 5.044 126.151 121.223 -0.193 0.000 2.342 19 L HA 0.278 4.618 4.340 -0.000 0.000 0.285 19 L C 0.268 177.050 176.870 -0.147 0.000 1.095 19 L CA -0.731 54.016 54.840 -0.155 0.000 0.843 19 L CB -0.101 42.002 42.059 0.072 0.000 1.201 19 L HN 0.595 nan 8.230 nan 0.000 0.445 20 H N 2.288 121.406 119.070 0.081 0.000 3.109 20 H HA 0.149 4.705 4.556 -0.000 0.000 0.266 20 H C 0.737 176.117 175.328 0.086 0.000 1.334 20 H CA -0.309 55.779 56.048 0.067 0.000 1.456 20 H CB -0.172 29.619 29.762 0.049 0.000 1.587 20 H HN 0.551 nan 8.280 nan 0.000 0.500 21 T N -0.774 113.884 114.554 0.174 0.000 2.912 21 T HA 0.049 4.399 4.350 -0.000 0.000 0.280 21 T C 1.441 176.211 174.700 0.117 0.000 0.989 21 T CA -1.013 61.181 62.100 0.157 0.000 0.995 21 T CB 1.120 70.094 68.868 0.178 0.000 1.077 21 T HN 0.474 nan 8.240 nan 0.000 0.531 22 N N 0.676 119.436 118.700 0.101 0.000 2.571 22 N HA -0.084 4.656 4.740 -0.000 0.000 0.189 22 N C 1.011 176.552 175.510 0.051 0.000 1.154 22 N CA 0.360 53.452 53.050 0.070 0.000 0.907 22 N CB -0.285 38.240 38.487 0.064 0.000 0.977 22 N HN 0.647 nan 8.380 nan 0.000 0.449 23 R N -0.565 119.965 120.500 0.050 0.000 2.437 23 R HA 0.343 4.683 4.340 -0.000 0.000 0.257 23 R C 0.321 176.630 176.300 0.014 0.000 0.927 23 R CA 0.394 56.507 56.100 0.022 0.000 1.078 23 R CB 0.892 31.194 30.300 0.003 0.000 1.161 23 R HN 0.309 nan 8.270 nan 0.000 0.529 24 G N 1.045 109.866 108.800 0.036 0.000 2.347 24 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.477 24 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.477 24 G C -1.892 173.046 174.900 0.064 0.000 1.349 24 G CA -1.017 44.103 45.100 0.035 0.000 1.000 24 G HN -0.035 nan 8.290 nan 0.000 0.605 25 D N -0.216 120.226 120.400 0.071 0.000 2.255 25 D HA 0.604 5.244 4.640 -0.000 0.000 0.249 25 D C 0.436 176.758 176.300 0.038 0.000 1.078 25 D CA 0.252 54.317 54.000 0.107 0.000 0.896 25 D CB 1.389 42.276 40.800 0.144 0.000 1.194 25 D HN 0.486 nan 8.370 nan 0.000 0.429 26 I N 1.799 122.384 120.570 0.025 0.000 2.466 26 I HA 0.169 4.339 4.170 -0.000 0.000 0.279 26 I C 0.089 176.184 176.117 -0.037 0.000 1.033 26 I CA -0.782 60.505 61.300 -0.022 0.000 1.123 26 I CB 0.968 38.958 38.000 -0.017 0.000 1.237 26 I HN -0.098 nan 8.210 nan 0.000 0.460 27 K N 7.081 127.456 120.400 -0.041 0.000 2.339 27 K HA 0.585 4.905 4.320 -0.000 0.000 0.286 27 K C -0.651 175.892 176.600 -0.096 0.000 1.050 27 K CA -0.162 56.096 56.287 -0.049 0.000 0.956 27 K CB 1.441 33.924 32.500 -0.029 0.000 0.990 27 K HN 0.508 nan 8.250 nan 0.000 0.475 28 I N 1.890 122.385 120.570 -0.125 0.000 2.498 28 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 28 I C -0.229 175.758 176.117 -0.216 0.000 1.032 28 I CA -0.929 60.246 61.300 -0.209 0.000 1.073 28 I CB 2.056 39.874 38.000 -0.303 0.000 1.251 28 I HN 0.577 nan 8.210 nan 0.000 0.426 29 A N 7.439 130.106 122.820 -0.255 0.000 2.366 29 A HA 0.677 4.997 4.320 -0.000 0.000 0.272 29 A C -0.473 176.808 177.584 -0.505 0.000 1.135 29 A CA -0.208 51.675 52.037 -0.257 0.000 0.804 29 A CB 0.204 19.115 19.000 -0.148 0.000 1.064 29 A HN 0.683 nan 8.150 nan 0.000 0.499 30 L N 2.177 123.204 121.223 -0.328 0.000 2.309 30 L HA 0.403 4.743 4.340 -0.000 0.000 0.282 30 L C -0.874 175.922 176.870 -0.123 0.000 1.036 30 L CA -0.474 54.170 54.840 -0.327 0.000 0.806 30 L CB 1.151 43.163 42.059 -0.077 0.000 1.220 30 L HN 0.645 nan 8.230 nan 0.000 0.429 31 F N 1.650 121.601 119.950 0.001 0.000 2.560 31 F HA 0.261 4.788 4.527 0.000 0.000 0.338 31 F C 1.484 177.354 175.800 0.117 0.000 1.201 31 F CA -1.285 56.723 58.000 0.013 0.000 1.291 31 F CB -0.151 38.788 39.000 -0.102 0.000 1.627 31 F HN 0.588 nan 8.300 nan 0.000 0.588 32 G N 0.796 109.752 108.800 0.260 0.000 2.462 32 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 32 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 32 G C 1.627 176.628 174.900 0.170 0.000 1.121 32 G CA 0.619 45.829 45.100 0.184 0.000 0.758 32 G HN 0.329 nan 8.290 nan 0.000 0.559 33 N N 0.008 118.828 118.700 0.200 0.000 2.376 33 N HA 0.005 4.745 4.740 -0.000 0.000 0.177 33 N C 1.667 177.186 175.510 0.015 0.000 1.024 33 N CA 0.722 53.822 53.050 0.084 0.000 0.893 33 N CB -0.173 38.322 38.487 0.013 0.000 0.980 33 N HN 0.404 nan 8.380 nan 0.000 0.439 34 H N 0.057 119.147 119.070 0.034 0.000 2.431 34 H HA 0.366 4.922 4.556 -0.000 0.000 0.295 34 H C 0.460 175.889 175.328 0.168 0.000 1.038 34 H CA 0.856 56.913 56.048 0.016 0.000 1.360 34 H CB 0.328 29.966 29.762 -0.206 0.000 1.433 34 H HN 0.117 nan 8.280 nan 0.000 0.536 35 A N 0.843 123.837 122.820 0.290 0.000 3.317 35 A HA 0.300 4.620 4.320 -0.000 0.000 0.307 35 A C -1.945 175.731 177.584 0.154 0.000 1.003 35 A CA -1.147 51.021 52.037 0.219 0.000 0.882 35 A CB 0.478 19.634 19.000 0.260 0.000 1.136 35 A HN 0.035 nan 8.150 nan 0.000 0.488 36 P HA -0.181 nan 4.420 nan 0.000 0.215 36 P C 1.401 178.717 177.300 0.026 0.000 1.153 36 P CA 1.283 64.425 63.100 0.069 0.000 0.853 36 P CB 0.333 32.062 31.700 0.047 0.000 0.788 37 K N -0.860 119.548 120.400 0.012 0.000 2.103 37 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 37 K C 1.976 178.509 176.600 -0.113 0.000 1.052 37 K CA 1.544 57.794 56.287 -0.062 0.000 0.945 37 K CB -0.329 32.150 32.500 -0.035 0.000 0.722 37 K HN 0.062 nan 8.250 nan 0.000 0.443 38 T N 0.544 115.105 114.554 0.012 0.000 2.777 38 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 38 T C 1.855 176.437 174.700 -0.197 0.000 1.040 38 T CA 1.154 63.229 62.100 -0.041 0.000 1.141 38 T CB -0.082 68.723 68.868 -0.105 0.000 0.868 38 T HN -0.042 nan 8.240 nan 0.000 0.444 39 V N 1.640 121.526 119.914 -0.048 0.000 2.358 39 V HA -0.103 4.017 4.120 -0.000 0.000 0.246 39 V C 2.889 179.034 176.094 0.086 0.000 1.047 39 V CA 1.564 63.919 62.300 0.091 0.000 1.035 39 V CB -1.130 30.785 31.823 0.153 0.000 0.658 39 V HN 0.520 nan 8.190 nan 0.000 0.452 40 A N 0.400 123.225 122.820 0.008 0.000 1.933 40 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 40 A C 2.052 179.598 177.584 -0.063 0.000 1.175 40 A CA 2.279 54.301 52.037 -0.026 0.000 0.628 40 A CB -0.806 18.156 19.000 -0.064 0.000 0.814 40 A HN 0.632 nan 8.150 nan 0.000 0.444 41 N N -1.136 117.484 118.700 -0.134 0.000 2.080 41 N HA -0.159 4.581 4.740 -0.000 0.000 0.189 41 N C 1.478 177.004 175.510 0.027 0.000 1.036 41 N CA 1.870 54.825 53.050 -0.157 0.000 0.846 41 N CB -0.430 37.837 38.487 -0.368 0.000 1.015 41 N HN 0.419 nan 8.380 nan 0.000 0.423 42 F N 0.365 120.289 119.950 -0.044 0.000 2.095 42 F HA -0.162 4.366 4.527 0.000 0.000 0.298 42 F C 2.062 177.936 175.800 0.123 0.000 1.104 42 F CA 1.229 59.288 58.000 0.097 0.000 1.232 42 F CB -0.338 38.711 39.000 0.083 0.000 0.987 42 F HN -0.079 nan 8.300 nan 0.000 0.475 43 V N 0.392 120.376 119.914 0.117 0.000 2.295 43 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 43 V C 2.760 178.827 176.094 -0.044 0.000 1.049 43 V CA 1.941 64.249 62.300 0.013 0.000 1.024 43 V CB -1.606 30.264 31.823 0.077 0.000 0.648 43 V HN 0.572 nan 8.190 nan 0.000 0.447 44 G N -0.075 108.704 108.800 -0.033 0.000 2.529 44 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 44 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 44 G C 1.588 176.458 174.900 -0.050 0.000 1.177 44 G CA 1.368 46.441 45.100 -0.044 0.000 0.773 44 G HN 0.466 nan 8.290 nan 0.000 0.573 45 L N 0.619 121.776 121.223 -0.110 0.000 2.056 45 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 45 L C 3.458 180.253 176.870 -0.125 0.000 1.078 45 L CA 0.906 55.620 54.840 -0.211 0.000 0.749 45 L CB -0.469 41.266 42.059 -0.540 0.000 0.901 45 L HN 0.318 nan 8.230 nan 0.000 0.433 46 A N -0.390 122.362 122.820 -0.114 0.000 1.917 46 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 46 A C 2.188 179.773 177.584 0.001 0.000 1.182 46 A CA 1.863 53.876 52.037 -0.040 0.000 0.633 46 A CB -0.446 18.407 19.000 -0.245 0.000 0.819 46 A HN 0.518 nan 8.150 nan 0.000 0.448 47 Q N -2.492 117.304 119.800 -0.007 0.000 2.398 47 Q HA 0.265 4.605 4.340 -0.000 0.000 0.204 47 Q C 1.101 177.131 176.000 0.049 0.000 0.932 47 Q CA 0.421 56.237 55.803 0.021 0.000 0.916 47 Q CB 0.273 29.017 28.738 0.010 0.000 1.024 47 Q HN 0.938 nan 8.270 nan 0.000 0.504 48 G N 0.278 109.125 108.800 0.079 0.000 2.132 48 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.234 48 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.234 48 G C 0.721 175.667 174.900 0.077 0.000 0.989 48 G CA 0.613 45.795 45.100 0.137 0.000 0.676 48 G HN 0.320 nan 8.290 nan 0.000 0.522 49 T N -0.059 114.519 114.554 0.041 0.000 3.035 49 T HA 0.158 4.508 4.350 -0.000 0.000 0.259 49 T C 1.368 176.058 174.700 -0.016 0.000 1.078 49 T CA 0.916 63.017 62.100 0.002 0.000 1.132 49 T CB 0.097 68.960 68.868 -0.009 0.000 0.900 49 T HN 0.278 nan 8.240 nan 0.000 0.480 50 K N 2.404 122.808 120.400 0.007 0.000 2.185 50 K HA 0.125 4.445 4.320 -0.000 0.000 0.271 50 K C -0.825 175.768 176.600 -0.011 0.000 1.013 50 K CA -0.180 56.095 56.287 -0.020 0.000 0.943 50 K CB 0.954 33.442 32.500 -0.020 0.000 0.998 50 K HN 0.006 nan 8.250 nan 0.000 0.468 51 D N 3.203 123.554 120.400 -0.083 0.000 2.393 51 D HA 0.092 4.732 4.640 -0.000 0.000 0.232 51 D C -0.930 175.355 176.300 -0.025 0.000 1.192 51 D CA -0.037 53.885 54.000 -0.131 0.000 0.882 51 D CB -0.226 40.495 40.800 -0.132 0.000 1.038 51 D HN 0.231 nan 8.370 nan 0.000 0.499 52 Y N 0.013 120.325 120.300 0.019 0.000 2.487 52 Y HA 0.474 5.024 4.550 0.000 0.000 0.337 52 Y C 1.028 176.987 175.900 0.097 0.000 1.076 52 Y CA -1.109 57.051 58.100 0.100 0.000 1.115 52 Y CB 1.281 39.736 38.460 -0.009 0.000 1.235 52 Y HN 0.102 nan 8.280 nan 0.000 0.468 53 S N -1.029 114.845 115.700 0.289 0.000 2.539 53 S HA 0.141 4.611 4.470 -0.000 0.000 0.221 53 S C 0.545 175.265 174.600 0.200 0.000 0.987 53 S CA 0.311 58.611 58.200 0.167 0.000 0.929 53 S CB -0.802 62.475 63.200 0.129 0.000 0.832 53 S HN 0.931 nan 8.310 nan 0.000 0.492 54 T N 0.096 114.833 114.554 0.306 0.000 2.924 54 T HA 0.451 4.801 4.350 -0.000 0.000 0.301 54 T C -0.080 174.805 174.700 0.308 0.000 1.120 54 T CA -0.807 61.439 62.100 0.243 0.000 0.940 54 T CB 0.217 69.206 68.868 0.201 0.000 1.591 54 T HN 0.265 nan 8.240 nan 0.000 0.578 55 Q N 1.523 121.434 119.800 0.184 0.000 2.221 55 Q HA 0.347 4.687 4.340 -0.000 0.000 0.242 55 Q C -0.158 175.838 176.000 -0.007 0.000 0.940 55 Q CA -0.832 55.054 55.803 0.137 0.000 0.896 55 Q CB 0.740 29.500 28.738 0.038 0.000 1.226 55 Q HN 0.792 nan 8.270 nan 0.000 0.463 56 N N -0.408 118.228 118.700 -0.107 0.000 2.364 56 N HA 0.190 4.930 4.740 -0.000 0.000 0.264 56 N C 0.398 175.605 175.510 -0.505 0.000 1.263 56 N CA -0.019 52.660 53.050 -0.618 0.000 0.959 56 N CB 0.202 38.476 38.487 -0.354 0.000 1.204 56 N HN 0.599 nan 8.380 nan 0.000 0.550 57 A N -0.948 121.513 122.820 -0.599 0.000 2.216 57 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 57 A C 1.259 178.735 177.584 -0.179 0.000 1.160 57 A CA 0.840 52.674 52.037 -0.337 0.000 0.725 57 A CB -0.892 17.939 19.000 -0.282 0.000 0.784 57 A HN 0.640 nan 8.150 nan 0.000 0.472 58 S N -1.531 114.080 115.700 -0.149 0.000 2.575 58 S HA 0.383 4.853 4.470 -0.000 0.000 0.215 58 S C 1.399 175.968 174.600 -0.053 0.000 0.966 58 S CA 0.563 58.719 58.200 -0.074 0.000 0.911 58 S CB 0.220 63.395 63.200 -0.043 0.000 0.780 58 S HN 1.553 nan 8.310 nan 0.000 0.514 59 G N 1.058 109.818 108.800 -0.066 0.000 2.157 59 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.248 59 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.248 59 G C 0.254 175.153 174.900 -0.002 0.000 0.979 59 G CA -0.215 44.865 45.100 -0.033 0.000 0.650 59 G HN 0.869 nan 8.290 nan 0.000 0.529 60 G N -0.571 108.236 108.800 0.012 0.000 2.509 60 G HA2 0.756 4.716 3.960 -0.000 0.000 0.328 60 G HA3 0.756 4.716 3.960 -0.000 0.000 0.328 60 G C -0.917 174.041 174.900 0.097 0.000 1.194 60 G CA -0.505 44.621 45.100 0.042 0.000 0.967 60 G HN 0.066 nan 8.290 nan 0.000 0.488 61 P HA 0.088 nan 4.420 nan 0.000 0.240 61 P C 0.401 177.724 177.300 0.037 0.000 1.190 61 P CA 0.523 63.669 63.100 0.077 0.000 0.781 61 P CB 0.567 32.278 31.700 0.017 0.000 0.931 62 S N -2.500 113.251 115.700 0.086 0.000 2.672 62 S HA 0.683 5.153 4.470 -0.000 0.000 0.271 62 S C -0.168 174.529 174.600 0.161 0.000 1.171 62 S CA 0.004 58.238 58.200 0.056 0.000 0.817 62 S CB 1.329 64.497 63.200 -0.053 0.000 1.150 62 S HN 0.420 nan 8.310 nan 0.000 0.478 63 G N 0.293 109.183 108.800 0.151 0.000 2.631 63 G HA2 0.091 4.051 3.960 -0.000 0.000 0.504 63 G HA3 0.091 4.051 3.960 -0.000 0.000 0.504 63 G C -3.357 171.664 174.900 0.202 0.000 1.306 63 G CA -0.547 44.636 45.100 0.139 0.000 0.897 63 G HN 0.826 nan 8.290 nan 0.000 0.520 64 P HA 0.186 nan 4.420 nan 0.000 0.258 64 P C 0.560 177.901 177.300 0.068 0.000 1.172 64 P CA 0.202 63.362 63.100 0.100 0.000 0.762 64 P CB 0.084 31.826 31.700 0.070 0.000 0.764 65 F N 3.825 123.659 119.950 -0.193 0.000 2.206 65 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 65 F C 1.258 176.830 175.800 -0.380 0.000 1.090 65 F CA 1.495 59.207 58.000 -0.481 0.000 1.323 65 F CB -0.096 38.390 39.000 -0.858 0.000 1.028 65 F HN 0.275 nan 8.300 nan 0.000 0.492 66 Y N 0.124 120.406 120.300 -0.030 0.000 2.466 66 Y HA 0.119 4.670 4.550 0.000 0.000 0.272 66 Y C 0.202 176.052 175.900 -0.082 0.000 1.169 66 Y CA -0.596 57.465 58.100 -0.065 0.000 1.285 66 Y CB -0.833 37.659 38.460 0.053 0.000 1.078 66 Y HN -0.158 nan 8.280 nan 0.000 0.523 67 D N 0.139 120.569 120.400 0.051 0.000 2.401 67 D HA 0.317 4.957 4.640 -0.000 0.000 0.254 67 D C 1.385 177.681 176.300 -0.007 0.000 1.192 67 D CA 1.268 55.290 54.000 0.037 0.000 0.885 67 D CB 0.740 41.559 40.800 0.033 0.000 1.147 67 D HN 0.410 nan 8.370 nan 0.000 0.478 68 G N 1.401 110.209 108.800 0.014 0.000 2.176 68 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.253 68 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.253 68 G C 0.493 175.380 174.900 -0.021 0.000 0.979 68 G CA 0.114 45.212 45.100 -0.005 0.000 0.641 68 G HN 0.841 nan 8.290 nan 0.000 0.530 69 A N -0.143 122.670 122.820 -0.013 0.000 2.388 69 A HA 0.765 5.085 4.320 -0.000 0.000 0.257 69 A C 0.855 178.414 177.584 -0.042 0.000 1.095 69 A CA 0.357 52.375 52.037 -0.031 0.000 0.791 69 A CB 0.844 19.863 19.000 0.033 0.000 1.029 69 A HN 1.888 nan 8.150 nan 0.000 0.489 70 V N -0.461 119.426 119.914 -0.045 0.000 2.966 70 V HA 0.746 4.866 4.120 -0.000 0.000 0.317 70 V C -0.458 175.579 176.094 -0.096 0.000 1.070 70 V CA -0.940 61.360 62.300 -0.000 0.000 1.008 70 V CB 1.098 32.959 31.823 0.064 0.000 1.070 70 V HN 0.580 nan 8.190 nan 0.000 0.457 71 F N 3.760 123.717 119.950 0.012 0.000 2.375 71 F HA 0.410 4.937 4.527 0.000 0.000 0.362 71 F C 1.624 177.409 175.800 -0.024 0.000 1.129 71 F CA -0.235 57.733 58.000 -0.054 0.000 1.154 71 F CB 0.346 39.308 39.000 -0.063 0.000 1.205 71 F HN 0.821 nan 8.300 nan 0.000 0.513 72 H N 2.030 121.135 119.070 0.058 0.000 2.553 72 H HA 0.284 4.840 4.556 0.000 0.000 0.265 72 H C 0.227 175.576 175.328 0.034 0.000 0.964 72 H CA 0.013 56.079 56.048 0.031 0.000 1.156 72 H CB 0.526 30.281 29.762 -0.012 0.000 1.411 72 H HN 0.368 nan 8.280 nan 0.000 0.558 73 R N 1.486 121.797 120.500 -0.316 0.000 2.507 73 R HA 0.411 4.751 4.340 -0.000 0.000 0.298 73 R C -1.854 174.366 176.300 -0.132 0.000 1.087 73 R CA -0.510 55.456 56.100 -0.224 0.000 0.917 73 R CB 2.261 32.345 30.300 -0.360 0.000 1.173 73 R HN 0.027 nan 8.270 nan 0.000 0.472 74 V N 6.320 126.199 119.914 -0.058 0.000 2.483 74 V HA 0.553 4.673 4.120 -0.000 0.000 0.297 74 V C -0.201 175.883 176.094 -0.016 0.000 1.027 74 V CA -0.622 61.649 62.300 -0.048 0.000 0.855 74 V CB 2.266 34.068 31.823 -0.034 0.000 0.995 74 V HN 0.596 nan 8.190 nan 0.000 0.424 75 I N 3.911 124.480 120.570 -0.002 0.000 2.468 75 I HA 0.361 4.531 4.170 -0.000 0.000 0.285 75 I C 0.063 176.229 176.117 0.082 0.000 1.039 75 I CA -0.416 60.926 61.300 0.071 0.000 1.074 75 I CB 1.954 40.069 38.000 0.191 0.000 1.228 75 I HN 0.626 nan 8.210 nan 0.000 0.436 76 Q N 4.264 124.098 119.800 0.057 0.000 2.286 76 Q HA 0.157 4.497 4.340 -0.000 0.000 0.290 76 Q C 1.221 177.264 176.000 0.070 0.000 1.049 76 Q CA 1.318 57.148 55.803 0.046 0.000 0.923 76 Q CB 0.632 29.387 28.738 0.028 0.000 1.183 76 Q HN 0.975 nan 8.270 nan 0.000 0.383 77 G N 3.462 112.300 108.800 0.064 0.000 2.168 77 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 77 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 77 G C -0.049 174.940 174.900 0.148 0.000 0.997 77 G CA 0.727 45.869 45.100 0.071 0.000 0.708 77 G HN 0.743 nan 8.290 nan 0.000 0.520 78 F N -0.366 119.557 119.950 -0.045 0.000 2.043 78 F HA 0.625 5.152 4.527 -0.000 0.000 0.236 78 F C 0.599 176.365 175.800 -0.057 0.000 1.117 78 F CA 0.437 58.397 58.000 -0.066 0.000 1.263 78 F CB 0.528 39.483 39.000 -0.075 0.000 1.642 78 F HN 0.373 nan 8.300 nan 0.000 0.518 79 M N 1.443 120.864 119.600 -0.298 0.000 2.895 79 M HA 0.386 4.866 4.480 -0.000 0.000 0.271 79 M C -1.874 174.301 176.300 -0.209 0.000 1.174 79 M CA -0.949 54.156 55.300 -0.325 0.000 0.816 79 M CB 1.697 33.938 32.600 -0.598 0.000 1.647 79 M HN 0.225 nan 8.290 nan 0.000 0.506 80 I N -0.540 119.974 120.570 -0.093 0.000 2.433 80 I HA 0.808 4.978 4.170 -0.000 0.000 0.292 80 I C -1.303 174.900 176.117 0.142 0.000 1.001 80 I CA -0.509 60.760 61.300 -0.051 0.000 1.119 80 I CB 1.942 39.803 38.000 -0.231 0.000 1.289 80 I HN 0.968 nan 8.210 nan 0.000 0.438 81 Q N 4.869 124.728 119.800 0.098 0.000 2.337 81 Q HA 0.784 5.124 4.340 -0.000 0.000 0.270 81 Q C -1.025 174.846 176.000 -0.214 0.000 1.043 81 Q CA -0.583 55.200 55.803 -0.033 0.000 0.794 81 Q CB 2.316 30.926 28.738 -0.214 0.000 1.281 81 Q HN 1.081 nan 8.270 nan 0.000 0.446 82 G N 0.320 108.773 108.800 -0.578 0.000 2.846 82 G HA2 0.581 4.541 3.960 -0.000 0.000 0.299 82 G HA3 0.581 4.541 3.960 -0.000 0.000 0.299 82 G C 0.172 174.615 174.900 -0.762 0.000 1.242 82 G CA -0.261 44.407 45.100 -0.720 0.000 0.800 82 G HN 1.287 nan 8.290 nan 0.000 0.538 83 G N -0.675 107.817 108.800 -0.514 0.000 2.141 83 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.242 83 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.242 83 G C -0.023 175.028 174.900 0.251 0.000 0.982 83 G CA 0.692 45.818 45.100 0.043 0.000 0.662 83 G HN 0.858 nan 8.290 nan 0.000 0.527 84 D N 0.684 121.131 120.400 0.079 0.000 2.295 84 D HA 0.418 5.058 4.640 -0.000 0.000 0.248 84 D C -0.084 176.178 176.300 -0.063 0.000 1.154 84 D CA -1.966 52.049 54.000 0.025 0.000 0.857 84 D CB 1.507 42.237 40.800 -0.118 0.000 1.117 84 D HN 0.135 nan 8.370 nan 0.000 0.468 85 P HA -0.128 nan 4.420 nan 0.000 0.220 85 P C 1.006 178.198 177.300 -0.181 0.000 1.148 85 P CA 1.155 64.079 63.100 -0.294 0.000 0.803 85 P CB 0.018 31.452 31.700 -0.443 0.000 0.782 86 T N -5.421 109.057 114.554 -0.128 0.000 3.065 86 T HA 0.291 4.641 4.350 -0.000 0.000 0.252 86 T C 1.599 176.225 174.700 -0.123 0.000 1.099 86 T CA 0.660 62.694 62.100 -0.109 0.000 1.063 86 T CB -1.016 67.799 68.868 -0.087 0.000 0.948 86 T HN 0.218 nan 8.240 nan 0.000 0.506 87 G N 1.376 110.081 108.800 -0.159 0.000 2.168 87 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.257 87 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.257 87 G C 0.886 175.609 174.900 -0.296 0.000 0.997 87 G CA 1.166 46.158 45.100 -0.180 0.000 0.708 87 G HN 0.995 nan 8.290 nan 0.000 0.520 88 T N -4.025 110.320 114.554 -0.349 0.000 3.015 88 T HA 0.460 4.810 4.350 -0.000 0.000 0.250 88 T C 2.369 176.828 174.700 -0.402 0.000 1.057 88 T CA 1.679 63.611 62.100 -0.281 0.000 1.066 88 T CB 0.555 69.338 68.868 -0.143 0.000 0.959 88 T HN 2.092 nan 8.240 nan 0.000 0.488 89 G N 2.208 110.636 108.800 -0.621 0.000 2.194 89 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.236 89 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.236 89 G C 1.035 175.890 174.900 -0.075 0.000 0.987 89 G CA 0.150 45.072 45.100 -0.298 0.000 0.635 89 G HN 0.601 nan 8.290 nan 0.000 0.520 90 R N 0.675 121.122 120.500 -0.087 0.000 2.312 90 R HA 0.422 4.762 4.340 -0.000 0.000 0.205 90 R C 1.483 177.769 176.300 -0.023 0.000 0.904 90 R CA 0.458 56.538 56.100 -0.033 0.000 1.052 90 R CB 0.499 30.782 30.300 -0.028 0.000 1.014 90 R HN 0.426 nan 8.270 nan 0.000 0.503 91 G N -0.038 108.739 108.800 -0.038 0.000 2.552 91 G HA2 0.647 4.607 3.960 -0.000 0.000 0.318 91 G HA3 0.647 4.607 3.960 -0.000 0.000 0.318 91 G C -0.500 174.411 174.900 0.019 0.000 1.240 91 G CA -0.170 44.922 45.100 -0.014 0.000 1.002 91 G HN 0.224 nan 8.290 nan 0.000 0.493 92 G N -1.664 107.160 108.800 0.039 0.000 2.428 92 G HA2 0.564 4.524 3.960 -0.000 0.000 0.304 92 G HA3 0.564 4.524 3.960 -0.000 0.000 0.304 92 G C -2.682 172.234 174.900 0.027 0.000 1.303 92 G CA -0.174 44.941 45.100 0.024 0.000 0.825 92 G HN 0.403 nan 8.290 nan 0.000 0.484 93 P HA 0.203 nan 4.420 nan 0.000 0.257 93 P C 1.102 178.299 177.300 -0.172 0.000 1.281 93 P CA 1.183 64.074 63.100 -0.349 0.000 0.826 93 P CB 0.682 31.842 31.700 -0.900 0.000 1.237 94 G N -0.457 108.257 108.800 -0.144 0.000 2.157 94 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.239 94 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.239 94 G C -0.252 174.703 174.900 0.091 0.000 0.982 94 G CA 0.125 45.238 45.100 0.022 0.000 0.650 94 G HN 0.522 nan 8.290 nan 0.000 0.527 95 Y N -1.894 118.445 120.300 0.066 0.000 2.597 95 Y HA 0.830 5.380 4.550 -0.000 0.000 0.340 95 Y C -0.282 175.684 175.900 0.111 0.000 1.097 95 Y CA -1.848 56.299 58.100 0.078 0.000 1.037 95 Y CB 0.910 39.412 38.460 0.071 0.000 1.305 95 Y HN 0.053 nan 8.280 nan 0.000 0.463 96 K N 1.633 122.201 120.400 0.280 0.000 2.166 96 K HA 0.711 5.031 4.320 -0.000 0.000 0.245 96 K C -1.512 175.322 176.600 0.391 0.000 0.967 96 K CA -0.789 55.623 56.287 0.208 0.000 0.863 96 K CB 1.833 34.389 32.500 0.095 0.000 1.107 96 K HN 0.685 nan 8.250 nan 0.000 0.436 97 F N -1.317 118.710 119.950 0.128 0.000 2.685 97 F HA 0.693 5.220 4.527 -0.000 0.000 0.315 97 F C -0.959 174.856 175.800 0.025 0.000 1.126 97 F CA -1.551 56.496 58.000 0.080 0.000 0.950 97 F CB 0.480 39.535 39.000 0.091 0.000 1.360 97 F HN 0.501 nan 8.300 nan 0.000 0.469 98 A N 1.336 124.230 122.820 0.123 0.000 2.466 98 A HA 0.321 4.641 4.320 -0.000 0.000 0.238 98 A C -0.129 177.363 177.584 -0.152 0.000 1.074 98 A CA -0.278 51.746 52.037 -0.022 0.000 0.774 98 A CB -0.258 18.763 19.000 0.036 0.000 1.015 98 A HN 0.754 nan 8.150 nan 0.000 0.498 99 D N 0.592 120.844 120.400 -0.248 0.000 2.361 99 D HA 0.247 4.887 4.640 -0.000 0.000 0.239 99 D C -0.281 175.762 176.300 -0.428 0.000 1.200 99 D CA 0.569 54.310 54.000 -0.431 0.000 0.915 99 D CB 0.586 40.934 40.800 -0.752 0.000 1.170 99 D HN 0.581 nan 8.370 nan 0.000 0.444 100 E N 0.434 120.329 120.200 -0.507 0.000 2.761 100 E HA 0.166 4.516 4.350 -0.000 0.000 0.266 100 E C -0.992 175.497 176.600 -0.184 0.000 1.097 100 E CA -0.436 55.812 56.400 -0.254 0.000 0.773 100 E CB 0.501 30.194 29.700 -0.012 0.000 1.453 100 E HN 0.165 nan 8.360 nan 0.000 0.388 101 F N 1.516 121.535 119.950 0.115 0.000 2.396 101 F HA 0.304 4.831 4.527 0.000 0.000 0.343 101 F C 0.760 176.629 175.800 0.115 0.000 1.104 101 F CA -0.453 57.620 58.000 0.122 0.000 1.161 101 F CB 0.598 39.655 39.000 0.096 0.000 1.146 101 F HN 0.353 nan 8.300 nan 0.000 0.522 102 H N 4.917 124.140 119.070 0.256 0.000 2.538 102 H HA 0.290 4.846 4.556 -0.000 0.000 0.353 102 H C -1.883 173.522 175.328 0.127 0.000 1.109 102 H CA -2.181 53.966 56.048 0.165 0.000 1.192 102 H CB 2.699 32.569 29.762 0.181 0.000 1.555 102 H HN 0.257 nan 8.280 nan 0.000 0.518 103 P HA -0.101 nan 4.420 nan 0.000 0.219 103 P C 0.585 178.002 177.300 0.196 0.000 1.146 103 P CA 1.050 64.240 63.100 0.149 0.000 0.808 103 P CB 0.454 32.191 31.700 0.061 0.000 0.779 104 E N -0.768 119.642 120.200 0.351 0.000 2.482 104 E HA 0.073 4.423 4.350 -0.000 0.000 0.196 104 E C 0.421 177.006 176.600 -0.024 0.000 1.047 104 E CA 0.105 56.577 56.400 0.120 0.000 0.869 104 E CB -0.089 29.652 29.700 0.068 0.000 0.836 104 E HN 0.320 nan 8.360 nan 0.000 0.520 105 L N 2.148 123.385 121.223 0.023 0.000 2.319 105 L HA 0.339 4.679 4.340 -0.000 0.000 0.281 105 L C -0.283 176.545 176.870 -0.070 0.000 1.005 105 L CA -0.585 54.207 54.840 -0.080 0.000 0.828 105 L CB 1.180 43.206 42.059 -0.055 0.000 1.227 105 L HN -0.005 nan 8.230 nan 0.000 0.415 106 Q N 1.732 121.450 119.800 -0.136 0.000 2.565 106 Q HA 0.463 4.803 4.340 -0.000 0.000 0.294 106 Q C -1.147 174.734 176.000 -0.198 0.000 1.005 106 Q CA -0.907 54.820 55.803 -0.127 0.000 0.771 106 Q CB 1.679 30.414 28.738 -0.005 0.000 1.486 106 Q HN 0.334 nan 8.270 nan 0.000 0.422 107 F N 2.073 122.039 119.950 0.025 0.000 2.733 107 F HA 0.142 4.669 4.527 -0.000 0.000 0.344 107 F C 0.086 175.881 175.800 -0.008 0.000 1.179 107 F CA -0.313 57.693 58.000 0.010 0.000 1.316 107 F CB 0.192 39.200 39.000 0.014 0.000 1.577 107 F HN 0.616 nan 8.300 nan 0.000 0.591 108 D N -0.590 119.861 120.400 0.085 0.000 2.395 108 D HA 0.058 4.698 4.640 -0.000 0.000 0.213 108 D C 0.098 176.413 176.300 0.025 0.000 1.110 108 D CA -0.138 53.893 54.000 0.051 0.000 0.835 108 D CB 0.021 40.837 40.800 0.026 0.000 0.965 108 D HN 0.411 nan 8.370 nan 0.000 0.505 109 K N -0.916 119.497 120.400 0.022 0.000 2.536 109 K HA 0.540 4.860 4.320 -0.000 0.000 0.269 109 K C -3.346 173.223 176.600 -0.052 0.000 0.965 109 K CA -1.832 54.446 56.287 -0.014 0.000 0.860 109 K CB 2.080 34.577 32.500 -0.005 0.000 1.423 109 K HN -0.272 nan 8.250 nan 0.000 0.438 110 P HA 0.079 nan 4.420 nan 0.000 0.276 110 P C -0.848 176.232 177.300 -0.366 0.000 1.261 110 P CA 0.102 62.931 63.100 -0.451 0.000 0.800 110 P CB -0.078 31.074 31.700 -0.914 0.000 1.066 111 Y N -3.267 117.039 120.300 0.010 0.000 3.755 111 Y HA -0.169 4.381 4.550 -0.000 0.000 0.230 111 Y C -0.082 175.773 175.900 -0.075 0.000 1.363 111 Y CA -0.513 57.565 58.100 -0.036 0.000 1.814 111 Y CB -2.418 36.017 38.460 -0.042 0.000 1.574 111 Y HN 0.175 nan 8.280 nan 0.000 0.650 112 L N 1.505 122.743 121.223 0.025 0.000 2.282 112 L HA 0.479 4.819 4.340 -0.000 0.000 0.288 112 L C 0.035 176.779 176.870 -0.209 0.000 1.033 112 L CA -0.991 53.799 54.840 -0.082 0.000 0.807 112 L CB 1.214 43.244 42.059 -0.048 0.000 1.209 112 L HN 0.132 nan 8.230 nan 0.000 0.423 113 L N 4.087 125.055 121.223 -0.425 0.000 2.319 113 L HA 0.683 5.023 4.340 -0.000 0.000 0.280 113 L C -0.017 176.393 176.870 -0.767 0.000 1.099 113 L CA 0.435 54.870 54.840 -0.674 0.000 0.828 113 L CB 0.797 42.229 42.059 -1.046 0.000 1.150 113 L HN 0.732 nan 8.230 nan 0.000 0.442 114 A N 5.414 127.846 122.820 -0.647 0.000 2.569 114 A HA 0.809 5.129 4.320 -0.000 0.000 0.290 114 A C -1.115 176.491 177.584 0.036 0.000 1.136 114 A CA -0.833 51.029 52.037 -0.292 0.000 0.710 114 A CB 1.420 20.203 19.000 -0.360 0.000 1.303 114 A HN 0.538 nan 8.150 nan 0.000 0.413 115 M N 1.506 121.354 119.600 0.414 0.000 2.144 115 M HA 0.500 4.980 4.480 -0.000 0.000 0.356 115 M C 0.590 177.299 176.300 0.682 0.000 1.217 115 M CA -0.542 55.052 55.300 0.490 0.000 1.087 115 M CB 0.527 33.303 32.600 0.293 0.000 1.609 115 M HN 0.904 nan 8.290 nan 0.000 0.467 116 A N 4.649 127.869 122.820 0.668 0.000 2.386 116 A HA 0.558 4.878 4.320 -0.000 0.000 0.248 116 A C 0.155 177.963 177.584 0.372 0.000 1.082 116 A CA -0.196 52.194 52.037 0.588 0.000 0.789 116 A CB 0.052 19.270 19.000 0.363 0.000 1.025 116 A HN 0.970 nan 8.150 nan 0.000 0.490 117 N N -1.999 116.881 118.700 0.299 0.000 3.046 117 N HA 0.502 5.242 4.740 -0.000 0.000 0.243 117 N C -0.833 174.728 175.510 0.086 0.000 1.452 117 N CA -0.057 53.065 53.050 0.120 0.000 0.882 117 N CB 1.122 39.622 38.487 0.022 0.000 1.425 117 N HN 0.694 nan 8.380 nan 0.000 0.517 118 A N -0.005 122.840 122.820 0.042 0.000 3.012 118 A HA 0.751 5.071 4.320 -0.000 0.000 0.295 118 A C 0.926 178.520 177.584 0.016 0.000 1.338 118 A CA 0.258 52.316 52.037 0.035 0.000 0.981 118 A CB -1.613 17.406 19.000 0.031 0.000 1.091 118 A HN 1.756 nan 8.150 nan 0.000 0.602 119 G N 0.069 108.867 108.800 -0.003 0.000 2.655 119 G HA2 0.003 3.963 3.960 -0.000 0.000 0.680 119 G HA3 0.003 3.963 3.960 -0.000 0.000 0.680 119 G C -3.234 171.661 174.900 -0.008 0.000 1.302 119 G CA -0.778 44.319 45.100 -0.005 0.000 0.872 119 G HN 0.222 nan 8.290 nan 0.000 0.540 120 P HA 0.336 nan 4.420 nan 0.000 0.263 120 P C 1.094 178.390 177.300 -0.007 0.000 1.175 120 P CA 2.110 65.227 63.100 0.028 0.000 0.761 120 P CB 0.384 32.116 31.700 0.053 0.000 0.794 121 G N 2.337 111.112 108.800 -0.041 0.000 2.225 121 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.267 121 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.267 121 G C 0.493 175.350 174.900 -0.071 0.000 1.024 121 G CA 0.646 45.710 45.100 -0.060 0.000 0.784 121 G HN 0.741 nan 8.290 nan 0.000 0.507 122 T N -2.840 111.655 114.554 -0.097 0.000 3.200 122 T HA 0.292 4.642 4.350 -0.000 0.000 0.284 122 T C 0.538 175.159 174.700 -0.131 0.000 1.009 122 T CA -0.117 61.936 62.100 -0.077 0.000 0.907 122 T CB 0.287 69.138 68.868 -0.028 0.000 1.120 122 T HN 0.290 nan 8.240 nan 0.000 0.534 123 N N 1.591 120.112 118.700 -0.300 0.000 2.412 123 N HA 0.308 5.048 4.740 -0.000 0.000 0.254 123 N C 0.817 176.144 175.510 -0.304 0.000 1.232 123 N CA 0.941 53.724 53.050 -0.444 0.000 0.880 123 N CB 1.327 39.160 38.487 -1.089 0.000 1.076 123 N HN 0.568 nan 8.380 nan 0.000 0.458 124 G N 0.109 108.871 108.800 -0.063 0.000 2.573 124 G HA2 0.027 3.987 3.960 -0.000 0.000 0.178 124 G HA3 0.027 3.987 3.960 -0.000 0.000 0.178 124 G C 0.612 175.586 174.900 0.123 0.000 1.706 124 G CA 0.296 45.389 45.100 -0.012 0.000 0.760 124 G HN 0.557 nan 8.290 nan 0.000 0.778 125 S N -0.805 114.976 115.700 0.134 0.000 2.628 125 S HA 0.278 4.748 4.470 -0.000 0.000 0.246 125 S C 0.534 175.459 174.600 0.542 0.000 1.062 125 S CA -0.089 58.312 58.200 0.335 0.000 1.028 125 S CB 0.224 63.562 63.200 0.230 0.000 0.985 125 S HN 0.343 nan 8.310 nan 0.000 0.551 126 Q N 1.538 121.540 119.800 0.338 0.000 2.313 126 Q HA 0.494 4.834 4.340 -0.000 0.000 0.266 126 Q C -0.746 175.464 176.000 0.351 0.000 0.989 126 Q CA -0.091 55.858 55.803 0.243 0.000 0.890 126 Q CB 0.486 29.335 28.738 0.185 0.000 1.200 126 Q HN 0.671 nan 8.270 nan 0.000 0.396 127 F N 0.463 120.584 119.950 0.284 0.000 2.654 127 F HA 0.839 5.366 4.527 -0.000 0.000 0.334 127 F C -0.807 175.167 175.800 0.291 0.000 1.078 127 F CA -1.622 56.545 58.000 0.279 0.000 0.986 127 F CB 1.047 40.183 39.000 0.226 0.000 1.362 127 F HN 0.432 nan 8.300 nan 0.000 0.498 128 F N -0.900 119.233 119.950 0.306 0.000 2.662 128 F HA 0.842 5.369 4.527 -0.000 0.000 0.312 128 F C -1.997 173.900 175.800 0.161 0.000 1.113 128 F CA -1.783 56.297 58.000 0.135 0.000 0.951 128 F CB 1.635 40.586 39.000 -0.082 0.000 1.344 128 F HN 0.452 nan 8.300 nan 0.000 0.462 129 I N 2.066 122.780 120.570 0.239 0.000 2.447 129 I HA 0.345 4.515 4.170 -0.000 0.000 0.287 129 I C -0.285 175.904 176.117 0.120 0.000 1.023 129 I CA -0.848 60.507 61.300 0.091 0.000 1.083 129 I CB 2.438 40.495 38.000 0.094 0.000 1.245 129 I HN 0.867 nan 8.210 nan 0.000 0.434 130 T N 2.066 116.681 114.554 0.101 0.000 2.899 130 T HA 0.299 4.649 4.350 -0.000 0.000 0.295 130 T C 0.367 175.051 174.700 -0.027 0.000 1.033 130 T CA -0.481 61.654 62.100 0.059 0.000 1.084 130 T CB 2.272 71.206 68.868 0.110 0.000 0.979 130 T HN 0.328 nan 8.240 nan 0.000 0.532 131 V N 1.181 121.054 119.914 -0.069 0.000 3.346 131 V HA 0.522 4.642 4.120 -0.000 0.000 0.309 131 V C 0.873 176.842 176.094 -0.208 0.000 1.457 131 V CA 0.668 62.888 62.300 -0.134 0.000 1.069 131 V CB -0.017 31.815 31.823 0.015 0.000 0.944 131 V HN 1.295 nan 8.190 nan 0.000 0.449 132 G N -0.565 108.149 108.800 -0.143 0.000 2.663 132 G HA2 0.375 4.335 3.960 -0.000 0.000 0.299 132 G HA3 0.375 4.335 3.960 -0.000 0.000 0.299 132 G C -1.330 173.544 174.900 -0.044 0.000 1.372 132 G CA -0.824 44.216 45.100 -0.100 0.000 0.781 132 G HN 0.021 nan 8.290 nan 0.000 0.491 133 K N 0.824 121.213 120.400 -0.018 0.000 2.379 133 K HA 0.393 4.713 4.320 -0.000 0.000 0.284 133 K C -0.213 176.395 176.600 0.014 0.000 1.044 133 K CA 0.349 56.650 56.287 0.023 0.000 0.974 133 K CB 0.742 33.254 32.500 0.020 0.000 0.962 133 K HN 0.573 nan 8.250 nan 0.000 0.474 134 T N -0.010 114.547 114.554 0.005 0.000 3.418 134 T HA 0.203 4.553 4.350 -0.000 0.000 0.315 134 T C -1.913 172.660 174.700 -0.212 0.000 1.447 134 T CA -1.518 60.451 62.100 -0.218 0.000 1.641 134 T CB 0.920 69.602 68.868 -0.312 0.000 0.904 134 T HN 0.284 nan 8.240 nan 0.000 0.640 135 P HA -0.134 nan 4.420 nan 0.000 0.223 135 P C 1.544 178.877 177.300 0.054 0.000 1.151 135 P CA 1.005 64.145 63.100 0.066 0.000 0.787 135 P CB -0.222 31.527 31.700 0.083 0.000 0.788 136 H N -0.450 118.624 119.070 0.006 0.000 2.543 136 H HA 0.038 4.594 4.556 -0.000 0.000 0.286 136 H C 1.542 176.876 175.328 0.010 0.000 1.037 136 H CA 0.500 56.544 56.048 -0.008 0.000 1.250 136 H CB -0.996 28.739 29.762 -0.045 0.000 1.373 136 H HN 0.206 nan 8.280 nan 0.000 0.580 137 L N 0.587 121.735 121.223 -0.126 0.000 2.529 137 L HA 0.054 4.394 4.340 -0.000 0.000 0.223 137 L C 0.335 177.332 176.870 0.211 0.000 1.113 137 L CA -0.248 54.556 54.840 -0.060 0.000 0.861 137 L CB -0.190 41.490 42.059 -0.631 0.000 1.012 137 L HN 0.041 nan 8.230 nan 0.000 0.461 138 N N 2.621 121.472 118.700 0.252 0.000 2.301 138 N HA -0.076 4.664 4.740 -0.000 0.000 0.267 138 N C 0.352 175.833 175.510 -0.048 0.000 1.304 138 N CA 0.574 53.751 53.050 0.213 0.000 0.851 138 N CB 0.301 38.867 38.487 0.131 0.000 1.070 138 N HN 0.178 nan 8.380 nan 0.000 0.483 139 R N 0.949 121.243 120.500 -0.343 0.000 3.878 139 R HA -0.215 4.125 4.340 -0.000 0.000 0.330 139 R C 0.333 176.098 176.300 -0.891 0.000 1.186 139 R CA 0.771 56.230 56.100 -1.069 0.000 0.885 139 R CB -1.244 28.736 30.300 -0.533 0.000 1.377 139 R HN 0.656 nan 8.270 nan 0.000 0.523 140 R N -0.560 119.750 120.500 -0.317 0.000 2.412 140 R HA 0.204 4.544 4.340 -0.000 0.000 0.212 140 R C 0.275 176.635 176.300 0.099 0.000 0.878 140 R CA 0.132 56.225 56.100 -0.011 0.000 1.022 140 R CB 0.711 31.052 30.300 0.069 0.000 1.265 140 R HN 0.258 nan 8.270 nan 0.000 0.620 141 H N 0.577 119.951 119.070 0.506 0.000 2.679 141 H HA 0.223 4.779 4.556 -0.000 0.000 0.360 141 H C -0.627 175.164 175.328 0.773 0.000 1.105 141 H CA -0.566 55.871 56.048 0.649 0.000 1.196 141 H CB 2.324 32.481 29.762 0.659 0.000 1.636 141 H HN -0.171 nan 8.280 nan 0.000 0.531 142 T N 4.451 119.389 114.554 0.640 0.000 2.817 142 T HA 0.151 4.501 4.350 -0.000 0.000 0.295 142 T C 1.129 176.085 174.700 0.427 0.000 0.958 142 T CA -0.109 62.257 62.100 0.444 0.000 1.157 142 T CB -0.232 68.751 68.868 0.191 0.000 0.898 142 T HN 0.279 nan 8.240 nan 0.000 0.536 143 I N 4.703 125.446 120.570 0.287 0.000 2.441 143 I HA 0.232 4.402 4.170 -0.000 0.000 0.287 143 I C 0.566 176.853 176.117 0.283 0.000 1.049 143 I CA -0.216 61.145 61.300 0.102 0.000 1.381 143 I CB 0.540 38.456 38.000 -0.139 0.000 1.409 143 I HN 0.746 nan 8.210 nan 0.000 0.523 144 F N 3.418 123.347 119.950 -0.035 0.000 2.859 144 F HA 0.739 5.266 4.527 0.000 0.000 0.324 144 F C 0.150 175.706 175.800 -0.407 0.000 1.158 144 F CA -0.604 57.365 58.000 -0.052 0.000 1.147 144 F CB 0.005 38.976 39.000 -0.049 0.000 1.137 144 F HN 0.367 nan 8.300 nan 0.000 0.516 145 G N 0.267 108.518 108.800 -0.915 0.000 2.356 145 G HA2 0.461 4.421 3.960 -0.000 0.000 0.294 145 G HA3 0.461 4.421 3.960 -0.000 0.000 0.294 145 G C -2.309 172.014 174.900 -0.961 0.000 1.423 145 G CA -0.680 43.595 45.100 -1.376 0.000 0.806 145 G HN 0.391 nan 8.290 nan 0.000 0.527 146 E N -1.000 118.736 120.200 -0.773 0.000 2.354 146 E HA 0.473 4.823 4.350 -0.000 0.000 0.283 146 E C -1.148 175.313 176.600 -0.232 0.000 0.938 146 E CA -0.914 55.297 56.400 -0.314 0.000 0.777 146 E CB 2.643 32.326 29.700 -0.028 0.000 1.222 146 E HN 1.152 nan 8.360 nan 0.000 0.423 147 V N 6.147 125.987 119.914 -0.123 0.000 2.488 147 V HA 0.247 4.367 4.120 -0.000 0.000 0.277 147 V C 0.931 176.974 176.094 -0.085 0.000 1.046 147 V CA 0.002 62.230 62.300 -0.121 0.000 0.986 147 V CB 0.313 32.059 31.823 -0.129 0.000 0.989 147 V HN 0.838 nan 8.190 nan 0.000 0.475 148 I N 4.018 124.536 120.570 -0.088 0.000 2.130 148 I HA 0.004 4.174 4.170 -0.000 0.000 0.232 148 I C 1.120 177.204 176.117 -0.055 0.000 1.064 148 I CA 1.026 62.293 61.300 -0.054 0.000 1.338 148 I CB -0.353 37.618 38.000 -0.047 0.000 1.084 148 I HN 0.827 nan 8.210 nan 0.000 0.404 149 D N 1.445 121.805 120.400 -0.067 0.000 2.348 149 D HA 0.178 4.818 4.640 -0.000 0.000 0.249 149 D C 0.713 176.954 176.300 -0.099 0.000 1.110 149 D CA -0.132 53.830 54.000 -0.064 0.000 0.967 149 D CB 1.802 42.572 40.800 -0.049 0.000 1.139 149 D HN 0.200 nan 8.370 nan 0.000 0.466 150 A N 0.498 123.269 122.820 -0.083 0.000 2.066 150 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 150 A C 1.971 179.484 177.584 -0.119 0.000 1.157 150 A CA 1.055 53.030 52.037 -0.104 0.000 0.670 150 A CB -0.662 18.302 19.000 -0.059 0.000 0.804 150 A HN 0.762 nan 8.150 nan 0.000 0.453 151 E N -0.140 120.006 120.200 -0.091 0.000 2.072 151 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 151 E C 2.043 178.581 176.600 -0.104 0.000 0.982 151 E CA 1.045 57.396 56.400 -0.081 0.000 0.803 151 E CB 0.018 29.687 29.700 -0.051 0.000 0.755 151 E HN 0.559 nan 8.360 nan 0.000 0.453 152 S N 0.870 116.502 115.700 -0.114 0.000 2.382 152 S HA -0.183 4.287 4.470 -0.000 0.000 0.228 152 S C 1.823 176.289 174.600 -0.223 0.000 1.027 152 S CA 1.037 59.158 58.200 -0.131 0.000 0.991 152 S CB -0.156 62.977 63.200 -0.113 0.000 0.823 152 S HN 0.322 nan 8.310 nan 0.000 0.469 153 Q N 0.377 119.973 119.800 -0.340 0.000 2.170 153 Q HA -0.003 4.337 4.340 -0.000 0.000 0.203 153 Q C 2.274 178.013 176.000 -0.436 0.000 0.976 153 Q CA 0.738 56.144 55.803 -0.662 0.000 0.858 153 Q CB -0.103 28.079 28.738 -0.927 0.000 0.907 153 Q HN 0.362 nan 8.270 nan 0.000 0.433 154 R N 0.058 120.415 120.500 -0.238 0.000 2.090 154 R HA -0.043 4.297 4.340 -0.000 0.000 0.228 154 R C 2.279 178.518 176.300 -0.101 0.000 1.110 154 R CA 0.840 56.862 56.100 -0.130 0.000 0.973 154 R CB -0.406 29.842 30.300 -0.087 0.000 0.869 154 R HN 0.150 nan 8.270 nan 0.000 0.440 155 V N 0.830 120.679 119.914 -0.109 0.000 2.343 155 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 155 V C 2.534 178.561 176.094 -0.111 0.000 1.051 155 V CA 1.505 63.752 62.300 -0.089 0.000 1.036 155 V CB -0.415 31.363 31.823 -0.075 0.000 0.654 155 V HN 0.039 nan 8.190 nan 0.000 0.451 156 V N -0.467 119.367 119.914 -0.135 0.000 2.343 156 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 156 V C 2.618 178.678 176.094 -0.058 0.000 1.051 156 V CA 1.834 64.061 62.300 -0.121 0.000 1.036 156 V CB -0.581 31.193 31.823 -0.081 0.000 0.654 156 V HN 0.540 nan 8.190 nan 0.000 0.451 157 E N 0.252 120.440 120.200 -0.021 0.000 2.051 157 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 157 E C 2.379 178.973 176.600 -0.009 0.000 0.991 157 E CA 1.636 58.056 56.400 0.033 0.000 0.799 157 E CB -0.409 29.318 29.700 0.045 0.000 0.748 157 E HN 0.563 nan 8.360 nan 0.000 0.449 158 A N 1.053 123.852 122.820 -0.034 0.000 1.902 158 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 158 A C 2.325 179.879 177.584 -0.050 0.000 1.181 158 A CA 1.060 53.077 52.037 -0.034 0.000 0.623 158 A CB -0.640 18.339 19.000 -0.035 0.000 0.818 158 A HN 0.184 nan 8.150 nan 0.000 0.443 159 I N 0.801 121.320 120.570 -0.086 0.000 2.208 159 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 159 I C 2.854 178.910 176.117 -0.101 0.000 1.097 159 I CA 1.735 62.960 61.300 -0.124 0.000 1.363 159 I CB -0.260 37.588 38.000 -0.253 0.000 1.051 159 I HN 0.518 nan 8.210 nan 0.000 0.413 160 S N 0.413 116.064 115.700 -0.082 0.000 2.447 160 S HA -0.143 4.327 4.470 -0.000 0.000 0.233 160 S C 1.758 176.345 174.600 -0.021 0.000 1.006 160 S CA 0.804 58.974 58.200 -0.050 0.000 0.957 160 S CB -0.331 62.857 63.200 -0.020 0.000 0.773 160 S HN 0.435 nan 8.310 nan 0.000 0.507 161 K N 1.094 121.484 120.400 -0.017 0.000 2.404 161 K HA 0.158 4.478 4.320 -0.000 0.000 0.194 161 K C 0.770 177.365 176.600 -0.008 0.000 1.023 161 K CA 0.065 56.348 56.287 -0.006 0.000 1.094 161 K CB 0.149 32.648 32.500 -0.002 0.000 0.841 161 K HN 0.365 nan 8.250 nan 0.000 0.523 162 T N 0.663 115.208 114.554 -0.015 0.000 2.856 162 T HA 0.242 4.592 4.350 -0.000 0.000 0.306 162 T C -0.024 174.675 174.700 -0.001 0.000 1.062 162 T CA -0.599 61.496 62.100 -0.009 0.000 1.083 162 T CB 0.594 69.454 68.868 -0.012 0.000 0.984 162 T HN 0.245 nan 8.240 nan 0.000 0.542 163 A N 2.869 125.691 122.820 0.003 0.000 2.425 163 A HA 0.556 4.876 4.320 -0.000 0.000 0.249 163 A C 0.710 178.300 177.584 0.010 0.000 1.084 163 A CA -0.009 52.032 52.037 0.006 0.000 0.781 163 A CB -0.160 18.844 19.000 0.007 0.000 1.019 163 A HN 1.055 nan 8.150 nan 0.000 0.490 164 T N -0.329 114.231 114.554 0.011 0.000 2.896 164 T HA 0.600 4.950 4.350 -0.000 0.000 0.297 164 T C -0.403 174.306 174.700 0.016 0.000 1.108 164 T CA -0.349 61.760 62.100 0.015 0.000 1.004 164 T CB 1.424 70.301 68.868 0.016 0.000 1.159 164 T HN 0.742 nan 8.240 nan 0.000 0.499 165 D N 0.481 120.892 120.400 0.019 0.000 2.398 165 D HA 0.325 4.965 4.640 -0.000 0.000 0.264 165 D C 1.707 178.017 176.300 0.017 0.000 1.263 165 D CA 0.015 54.026 54.000 0.017 0.000 1.037 165 D CB -0.373 40.438 40.800 0.019 0.000 1.101 165 D HN 0.755 nan 8.370 nan 0.000 0.551 166 G N -1.529 107.280 108.800 0.015 0.000 2.598 166 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.215 166 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.215 166 G C 0.960 175.870 174.900 0.017 0.000 1.131 166 G CA 0.068 45.176 45.100 0.013 0.000 0.785 166 G HN 0.585 nan 8.290 nan 0.000 0.539 167 N N 0.443 119.157 118.700 0.023 0.000 2.235 167 N HA 0.126 4.866 4.740 -0.000 0.000 0.209 167 N C -0.045 175.487 175.510 0.036 0.000 1.122 167 N CA -0.041 53.027 53.050 0.030 0.000 0.845 167 N CB 0.465 38.974 38.487 0.035 0.000 1.004 167 N HN 0.014 nan 8.380 nan 0.000 0.499 168 D N -0.114 120.303 120.400 0.029 0.000 3.079 168 D HA -0.224 4.416 4.640 -0.000 0.000 0.214 168 D C 0.093 176.410 176.300 0.028 0.000 1.145 168 D CA 0.773 54.788 54.000 0.025 0.000 0.958 168 D CB -0.917 39.897 40.800 0.023 0.000 1.117 168 D HN 0.484 nan 8.370 nan 0.000 0.416 169 R N 1.166 121.692 120.500 0.043 0.000 2.265 169 R HA 0.388 4.728 4.340 -0.000 0.000 0.314 169 R C -2.682 173.645 176.300 0.044 0.000 1.053 169 R CA -1.209 54.926 56.100 0.058 0.000 0.931 169 R CB 0.965 31.308 30.300 0.073 0.000 1.024 169 R HN -0.257 nan 8.270 nan 0.000 0.457 170 P HA 0.001 nan 4.420 nan 0.000 0.265 170 P C 0.121 177.442 177.300 0.036 0.000 1.193 170 P CA 0.069 63.191 63.100 0.037 0.000 0.765 170 P CB 1.044 32.770 31.700 0.045 0.000 0.823 171 T N -1.024 113.545 114.554 0.026 0.000 2.904 171 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 171 T C 0.610 175.325 174.700 0.024 0.000 1.059 171 T CA 0.984 63.098 62.100 0.023 0.000 1.137 171 T CB -0.358 68.520 68.868 0.017 0.000 0.879 171 T HN 0.287 nan 8.240 nan 0.000 0.467 172 D N 3.044 123.459 120.400 0.025 0.000 2.396 172 D HA 0.351 4.991 4.640 -0.000 0.000 0.225 172 D C -2.683 173.639 176.300 0.038 0.000 1.121 172 D CA -2.424 51.592 54.000 0.027 0.000 0.853 172 D CB 1.243 42.056 40.800 0.021 0.000 1.043 172 D HN 0.102 nan 8.370 nan 0.000 0.500 173 P HA -0.015 nan 4.420 nan 0.000 0.264 173 P C -0.529 176.816 177.300 0.076 0.000 1.193 173 P CA -0.167 62.969 63.100 0.060 0.000 0.763 173 P CB 0.660 32.390 31.700 0.051 0.000 0.810 174 V N 5.359 125.340 119.914 0.111 0.000 2.334 174 V HA 0.155 4.275 4.120 -0.000 0.000 0.267 174 V C 0.299 176.522 176.094 0.215 0.000 1.040 174 V CA -0.356 62.036 62.300 0.153 0.000 0.866 174 V CB 1.233 33.152 31.823 0.160 0.000 1.019 174 V HN 0.230 nan 8.190 nan 0.000 0.468 175 V N 6.711 126.723 119.914 0.164 0.000 2.384 175 V HA 0.431 4.551 4.120 -0.000 0.000 0.287 175 V C 0.123 176.306 176.094 0.147 0.000 1.020 175 V CA -0.528 61.849 62.300 0.128 0.000 0.850 175 V CB 1.811 33.683 31.823 0.082 0.000 0.987 175 V HN 0.688 nan 8.190 nan 0.000 0.436 176 I N 4.462 125.107 120.570 0.125 0.000 2.406 176 I HA 0.130 4.300 4.170 -0.000 0.000 0.293 176 I C 1.284 177.460 176.117 0.099 0.000 1.101 176 I CA 0.314 61.689 61.300 0.125 0.000 1.334 176 I CB 0.485 38.535 38.000 0.083 0.000 1.421 176 I HN 0.727 nan 8.210 nan 0.000 0.513 177 E N 3.469 123.736 120.200 0.113 0.000 2.112 177 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 177 E C 0.515 177.180 176.600 0.107 0.000 0.979 177 E CA 0.702 57.163 56.400 0.101 0.000 0.814 177 E CB 0.264 30.029 29.700 0.109 0.000 0.762 177 E HN 0.789 nan 8.360 nan 0.000 0.460 178 S N -0.818 114.958 115.700 0.127 0.000 2.655 178 S HA 0.491 4.961 4.470 -0.000 0.000 0.266 178 S C -1.380 173.225 174.600 0.007 0.000 1.149 178 S CA -1.039 57.228 58.200 0.111 0.000 0.818 178 S CB 0.978 64.276 63.200 0.164 0.000 1.130 178 S HN 0.053 nan 8.310 nan 0.000 0.476 179 I N 1.297 121.859 120.570 -0.013 0.000 2.500 179 I HA 0.355 4.525 4.170 -0.000 0.000 0.286 179 I C -0.827 175.263 176.117 -0.045 0.000 1.063 179 I CA -0.455 60.763 61.300 -0.137 0.000 1.062 179 I CB 2.378 40.324 38.000 -0.090 0.000 1.223 179 I HN 0.665 nan 8.210 nan 0.000 0.435 180 T N 6.317 120.841 114.554 -0.050 0.000 2.771 180 T HA 0.489 4.839 4.350 -0.000 0.000 0.291 180 T C 0.115 174.839 174.700 0.040 0.000 0.954 180 T CA -0.321 61.835 62.100 0.093 0.000 1.045 180 T CB 0.936 69.963 68.868 0.265 0.000 0.917 180 T HN 0.175 nan 8.240 nan 0.000 0.484 181 I N 3.355 123.951 120.570 0.043 0.000 2.498 181 I HA 0.645 4.815 4.170 -0.000 0.000 0.301 181 I C 0.734 176.878 176.117 0.045 0.000 0.984 181 I CA -0.467 60.859 61.300 0.044 0.000 1.204 181 I CB 1.255 39.278 38.000 0.039 0.000 1.362 181 I HN 0.866 nan 8.210 nan 0.000 0.471 182 S N 0.000 115.725 115.700 0.041 0.000 2.498 182 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 182 S CA 0.000 58.221 58.200 0.035 0.000 1.107 182 S CB 0.000 63.222 63.200 0.037 0.000 0.593 182 S HN 0.000 nan 8.310 nan 0.000 0.517