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 2i2p_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.915 174.900 0.026 0.000 0.946 1 G CA 0.000 45.118 45.100 0.031 0.000 0.502 2 Q N 0.683 120.497 119.800 0.023 0.000 1.941 2 Q HA 0.030 4.370 4.340 0.000 0.000 0.201 2 Q C 1.441 177.447 176.000 0.010 0.000 0.982 2 Q CA 1.321 57.133 55.803 0.014 0.000 0.839 2 Q CB -0.006 28.735 28.738 0.004 0.000 0.904 2 Q HN 0.607 nan 8.270 nan 0.000 0.427 3 K N 0.789 121.196 120.400 0.012 0.000 2.234 3 K HA 0.292 4.612 4.320 0.000 0.000 0.282 3 K C 0.035 176.648 176.600 0.021 0.000 1.039 3 K CA -0.278 56.005 56.287 -0.005 0.000 0.928 3 K CB 1.541 34.040 32.500 -0.002 0.000 1.039 3 K HN 0.032 nan 8.250 nan 0.000 0.470 4 V N 1.866 121.781 119.914 0.002 0.000 3.665 4 V HA 0.049 4.169 4.120 0.000 0.000 0.279 4 V C -0.061 176.055 176.094 0.036 0.000 1.000 4 V CA -0.611 61.705 62.300 0.027 0.000 0.935 4 V CB 0.796 32.633 31.823 0.023 0.000 1.240 4 V HN 0.926 nan 8.190 nan 0.000 0.418 5 H N 3.074 122.099 119.070 -0.076 0.000 2.864 5 H HA 0.303 4.859 4.556 0.000 0.000 0.281 5 H C -1.558 173.665 175.328 -0.174 0.000 1.093 5 H CA -1.692 54.266 56.048 -0.150 0.000 1.453 5 H CB 1.342 31.072 29.762 -0.054 0.000 1.462 5 H HN 0.448 nan 8.280 nan 0.000 0.480 6 P HA -0.149 nan 4.420 nan 0.000 0.228 6 P C 0.637 177.872 177.300 -0.110 0.000 1.151 6 P CA 1.033 64.096 63.100 -0.062 0.000 0.770 6 P CB 0.397 32.096 31.700 -0.002 0.000 0.786 7 N N 0.044 118.585 118.700 -0.266 0.000 2.454 7 N HA 0.001 4.741 4.740 0.000 0.000 0.177 7 N C 1.998 177.179 175.510 -0.549 0.000 1.049 7 N CA 1.039 53.850 53.050 -0.399 0.000 0.887 7 N CB -0.859 37.445 38.487 -0.306 0.000 1.095 7 N HN -0.091 nan 8.380 nan 0.000 0.446 8 G N 1.031 109.376 108.800 -0.758 0.000 2.587 8 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 8 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 8 G C 0.722 175.470 174.900 -0.254 0.000 1.240 8 G CA 0.843 45.695 45.100 -0.413 0.000 0.794 8 G HN 0.374 nan 8.290 nan 0.000 0.580 9 I N 0.807 121.271 120.570 -0.177 0.000 2.426 9 I HA 0.315 4.485 4.170 0.000 0.000 0.282 9 I C 0.966 176.994 176.117 -0.148 0.000 1.064 9 I CA -0.223 60.999 61.300 -0.130 0.000 2.047 9 I CB -0.243 37.716 38.000 -0.070 0.000 1.497 9 I HN -0.003 nan 8.210 nan 0.000 0.899 10 R N 2.243 122.611 120.500 -0.219 0.000 2.580 10 R HA 0.250 4.590 4.340 0.000 0.000 0.285 10 R C 1.530 177.633 176.300 -0.330 0.000 0.947 10 R CA 0.124 56.096 56.100 -0.213 0.000 1.102 10 R CB -0.192 30.003 30.300 -0.177 0.000 1.696 10 R HN 0.425 nan 8.270 nan 0.000 0.506 11 L N 0.020 120.929 121.223 -0.525 0.000 2.261 11 L HA -0.081 4.259 4.340 0.000 0.000 0.216 11 L C 2.146 178.474 176.870 -0.904 0.000 1.114 11 L CA 1.760 55.977 54.840 -1.038 0.000 0.777 11 L CB -0.445 40.639 42.059 -1.626 0.000 0.910 11 L HN 0.219 nan 8.230 nan 0.000 0.440 12 G N -0.061 108.490 108.800 -0.415 0.000 2.424 12 G HA2 0.029 3.989 3.960 0.000 0.000 0.214 12 G HA3 0.029 3.989 3.960 0.000 0.000 0.214 12 G C 0.794 175.652 174.900 -0.071 0.000 1.202 12 G CA 0.349 45.363 45.100 -0.142 0.000 0.793 12 G HN 0.057 nan 8.290 nan 0.000 0.534 13 I N -0.466 120.055 120.570 -0.082 0.000 2.934 13 I HA 0.274 4.444 4.170 0.000 0.000 0.306 13 I C 1.381 177.469 176.117 -0.048 0.000 1.110 13 I CA -0.479 60.798 61.300 -0.037 0.000 1.019 13 I CB 1.577 39.571 38.000 -0.011 0.000 1.227 13 I HN 0.592 nan 8.210 nan 0.000 0.434 14 V N 0.352 120.255 119.914 -0.019 0.000 1.878 14 V HA -0.266 3.854 4.120 0.000 0.000 0.079 14 V C -0.249 175.828 176.094 -0.028 0.000 0.474 14 V CA 1.601 63.896 62.300 -0.009 0.000 1.423 14 V CB -2.022 29.806 31.823 0.008 0.000 1.673 14 V HN 0.896 nan 8.190 nan 0.000 0.860 15 K N 1.093 121.452 120.400 -0.069 0.000 2.581 15 K HA 0.584 4.904 4.320 0.000 0.000 0.249 15 K C -2.733 173.783 176.600 -0.140 0.000 0.966 15 K CA -0.915 55.312 56.287 -0.101 0.000 0.811 15 K CB 2.643 35.060 32.500 -0.139 0.000 1.223 15 K HN 0.393 nan 8.250 nan 0.000 0.438 16 P HA 0.187 nan 4.420 nan 0.000 0.276 16 P C 0.377 177.659 177.300 -0.029 0.000 1.261 16 P CA -0.524 62.582 63.100 0.009 0.000 0.800 16 P CB 1.238 32.979 31.700 0.068 0.000 1.066 17 W N 0.808 122.111 121.300 0.004 0.000 1.616 17 W HA 0.038 4.698 4.660 0.000 0.000 0.633 17 W C 1.708 178.242 176.519 0.026 0.000 1.453 17 W CA 0.704 58.050 57.345 0.001 0.000 1.433 17 W CB -0.465 28.981 29.460 -0.023 0.000 3.330 17 W HN 0.426 nan 8.180 nan 0.000 0.781 18 N N -2.001 116.927 118.700 0.379 0.000 1.837 18 N HA -0.094 4.646 4.740 0.000 0.000 0.228 18 N C -1.318 174.349 175.510 0.262 0.000 1.442 18 N CA 0.333 53.535 53.050 0.254 0.000 0.706 18 N CB 0.169 38.780 38.487 0.207 0.000 1.030 18 N HN 0.050 nan 8.380 nan 0.000 0.553 19 S N 0.683 116.528 115.700 0.242 0.000 2.605 19 S HA 0.110 4.580 4.470 0.000 0.000 0.142 19 S C -0.811 173.657 174.600 -0.220 0.000 1.452 19 S CA -0.412 57.968 58.200 0.300 0.000 1.240 19 S CB 0.975 64.434 63.200 0.432 0.000 1.538 19 S HN 0.235 nan 8.310 nan 0.000 0.394 20 T N 2.924 117.442 114.554 -0.060 0.000 2.728 20 T HA 0.562 4.912 4.350 0.000 0.000 0.296 20 T C 0.045 174.726 174.700 -0.032 0.000 0.940 20 T CA -0.114 61.824 62.100 -0.271 0.000 1.013 20 T CB 0.046 68.870 68.868 -0.074 0.000 0.912 20 T HN 0.713 nan 8.240 nan 0.000 0.484 21 W N 3.816 125.063 121.300 -0.088 0.000 4.482 21 W HA 0.485 5.145 4.660 -0.000 0.000 0.416 21 W C -1.134 175.431 176.519 0.077 0.000 3.471 21 W CA -0.630 56.701 57.345 -0.023 0.000 1.136 21 W CB 0.162 29.593 29.460 -0.048 0.000 2.116 21 W HN 0.572 nan 8.180 nan 0.000 0.349 22 F N 1.055 121.156 119.950 0.252 0.000 2.767 22 F HA 0.542 5.069 4.527 0.000 0.000 0.317 22 F C -1.512 174.421 175.800 0.222 0.000 1.119 22 F CA -0.382 57.667 58.000 0.081 0.000 0.971 22 F CB 0.793 39.839 39.000 0.075 0.000 1.251 22 F HN 0.692 nan 8.300 nan 0.000 0.450 23 A N 3.802 126.218 122.820 -0.673 0.000 2.586 23 A HA 0.596 4.916 4.320 0.000 0.000 0.296 23 A C -2.046 175.428 177.584 -0.183 0.000 1.040 23 A CA -0.858 51.038 52.037 -0.235 0.000 0.701 23 A CB 1.148 20.115 19.000 -0.055 0.000 1.277 23 A HN 0.854 nan 8.150 nan 0.000 0.413 24 N N -0.211 118.490 118.700 0.001 0.000 2.592 24 N HA 0.479 5.219 4.740 0.000 0.000 0.292 24 N C 0.724 176.304 175.510 0.116 0.000 1.260 24 N CA -0.437 52.634 53.050 0.035 0.000 0.910 24 N CB 1.081 39.597 38.487 0.048 0.000 1.257 24 N HN 0.561 nan 8.380 nan 0.000 0.569 25 T N 0.249 114.827 114.554 0.041 0.000 2.755 25 T HA -0.253 4.097 4.350 0.000 0.000 0.266 25 T C 1.663 176.406 174.700 0.072 0.000 1.041 25 T CA 1.503 63.621 62.100 0.029 0.000 1.147 25 T CB -0.160 68.706 68.868 -0.002 0.000 0.847 25 T HN 0.443 nan 8.240 nan 0.000 0.478 26 K N 0.846 121.293 120.400 0.078 0.000 1.980 26 K HA -0.125 4.195 4.320 0.000 0.000 0.208 26 K C 2.398 179.055 176.600 0.095 0.000 1.043 26 K CA 1.509 57.841 56.287 0.075 0.000 0.938 26 K CB -0.097 32.442 32.500 0.065 0.000 0.724 26 K HN 0.384 nan 8.250 nan 0.000 0.438 27 E N 0.268 120.534 120.200 0.109 0.000 2.072 27 E HA -0.173 4.177 4.350 0.000 0.000 0.190 27 E C 2.220 178.910 176.600 0.150 0.000 0.982 27 E CA 0.782 57.241 56.400 0.099 0.000 0.803 27 E CB -1.085 28.666 29.700 0.085 0.000 0.755 27 E HN 0.339 nan 8.360 nan 0.000 0.453 28 F N 2.352 122.346 119.950 0.074 0.000 2.141 28 F HA -0.316 4.211 4.527 -0.000 0.000 0.300 28 F C 2.513 178.372 175.800 0.098 0.000 1.079 28 F CA 1.729 59.796 58.000 0.113 0.000 1.264 28 F CB -0.119 38.886 39.000 0.008 0.000 1.011 28 F HN 0.134 nan 8.300 nan 0.000 0.487 29 A N 0.453 123.448 122.820 0.290 0.000 1.834 29 A HA -0.273 4.047 4.320 0.000 0.000 0.216 29 A C 1.736 179.403 177.584 0.137 0.000 1.203 29 A CA 2.211 54.357 52.037 0.182 0.000 0.621 29 A CB -1.224 17.841 19.000 0.108 0.000 0.841 29 A HN 0.452 nan 8.150 nan 0.000 0.446 30 D N -0.052 120.403 120.400 0.091 0.000 2.218 30 D HA -0.124 4.516 4.640 0.000 0.000 0.204 30 D C 1.606 177.924 176.300 0.031 0.000 0.976 30 D CA 1.419 55.450 54.000 0.050 0.000 0.853 30 D CB -0.501 40.313 40.800 0.023 0.000 0.939 30 D HN 0.693 nan 8.370 nan 0.000 0.481 31 N N -0.118 118.598 118.700 0.026 0.000 2.188 31 N HA -0.086 4.654 4.740 0.000 0.000 0.184 31 N C 1.415 176.968 175.510 0.071 0.000 1.018 31 N CA 0.151 53.159 53.050 -0.071 0.000 0.858 31 N CB -0.024 38.389 38.487 -0.124 0.000 0.989 31 N HN 0.006 nan 8.380 nan 0.000 0.426 32 L N 1.375 122.716 121.223 0.197 0.000 2.131 32 L HA -0.166 4.174 4.340 0.000 0.000 0.210 32 L C 1.844 178.829 176.870 0.192 0.000 1.092 32 L CA 1.639 56.626 54.840 0.244 0.000 0.759 32 L CB -0.467 41.751 42.059 0.265 0.000 0.903 32 L HN 0.131 nan 8.230 nan 0.000 0.435 33 D N -1.780 118.707 120.400 0.144 0.000 2.091 33 D HA -0.139 4.501 4.640 0.000 0.000 0.199 33 D C 2.255 178.676 176.300 0.201 0.000 0.980 33 D CA 1.330 55.431 54.000 0.168 0.000 0.831 33 D CB 0.105 40.972 40.800 0.113 0.000 0.987 33 D HN 0.201 nan 8.370 nan 0.000 0.460 34 S N 0.089 115.842 115.700 0.087 0.000 2.392 34 S HA -0.242 4.228 4.470 0.000 0.000 0.225 34 S C 1.463 176.092 174.600 0.050 0.000 1.041 34 S CA 1.992 60.205 58.200 0.022 0.000 1.100 34 S CB -0.642 62.504 63.200 -0.091 0.000 1.029 34 S HN 0.341 nan 8.310 nan 0.000 0.424 35 D N -0.141 120.296 120.400 0.060 0.000 2.203 35 D HA -0.137 4.503 4.640 0.000 0.000 0.199 35 D C 1.449 177.846 176.300 0.162 0.000 0.997 35 D CA 1.173 55.240 54.000 0.112 0.000 0.863 35 D CB -0.183 40.748 40.800 0.218 0.000 0.928 35 D HN 0.430 nan 8.370 nan 0.000 0.458 36 F N 1.591 121.582 119.950 0.067 0.000 2.053 36 F HA -0.100 4.427 4.527 -0.000 0.000 0.292 36 F C 1.926 177.760 175.800 0.057 0.000 1.125 36 F CA 1.070 59.111 58.000 0.069 0.000 1.193 36 F CB -0.145 38.898 39.000 0.071 0.000 0.996 36 F HN -0.302 nan 8.300 nan 0.000 0.470 37 K N 1.031 121.401 120.400 -0.049 0.000 2.049 37 K HA -0.254 4.066 4.320 0.000 0.000 0.219 37 K C 2.156 178.648 176.600 -0.181 0.000 1.056 37 K CA 2.558 58.755 56.287 -0.149 0.000 0.946 37 K CB -1.828 30.692 32.500 0.034 0.000 0.723 37 K HN 0.463 nan 8.250 nan 0.000 0.453 38 V N -0.054 119.805 119.914 -0.092 0.000 2.219 38 V HA -0.269 3.851 4.120 0.000 0.000 0.248 38 V C 2.360 178.417 176.094 -0.063 0.000 1.053 38 V CA 1.934 64.199 62.300 -0.059 0.000 1.009 38 V CB -0.996 30.804 31.823 -0.039 0.000 0.636 38 V HN 0.230 nan 8.190 nan 0.000 0.445 39 R N 0.360 120.811 120.500 -0.082 0.000 2.226 39 R HA -0.239 4.101 4.340 0.000 0.000 0.246 39 R C 2.456 178.678 176.300 -0.130 0.000 1.161 39 R CA 1.933 57.990 56.100 -0.072 0.000 0.997 39 R CB -0.437 29.843 30.300 -0.034 0.000 0.870 39 R HN 0.822 nan 8.270 nan 0.000 0.465 40 Q N -0.058 119.594 119.800 -0.246 0.000 1.984 40 Q HA -0.194 4.146 4.340 0.000 0.000 0.196 40 Q C 1.793 177.738 176.000 -0.092 0.000 0.975 40 Q CA 1.267 56.920 55.803 -0.250 0.000 0.827 40 Q CB -0.195 28.283 28.738 -0.435 0.000 0.894 40 Q HN 0.327 nan 8.270 nan 0.000 0.438 41 Y N 0.697 120.910 120.300 -0.145 0.000 2.200 41 Y HA -0.202 4.348 4.550 0.000 0.000 0.290 41 Y C 1.984 177.843 175.900 -0.069 0.000 1.137 41 Y CA 1.113 59.160 58.100 -0.088 0.000 1.163 41 Y CB -0.111 38.304 38.460 -0.074 0.000 0.988 41 Y HN 0.180 nan 8.280 nan 0.000 0.518 42 L N -0.055 121.267 121.223 0.165 0.000 1.990 42 L HA -0.275 4.065 4.340 0.000 0.000 0.213 42 L C 2.517 179.391 176.870 0.008 0.000 1.072 42 L CA 2.682 57.580 54.840 0.096 0.000 0.755 42 L CB -2.038 40.051 42.059 0.050 0.000 0.889 42 L HN 0.447 nan 8.230 nan 0.000 0.432 43 T N -2.104 112.435 114.554 -0.026 0.000 2.622 43 T HA -0.292 4.058 4.350 0.000 0.000 0.266 43 T C 1.905 176.560 174.700 -0.075 0.000 1.047 43 T CA 1.437 63.511 62.100 -0.044 0.000 1.159 43 T CB -0.474 68.366 68.868 -0.046 0.000 0.863 43 T HN 0.175 nan 8.240 nan 0.000 0.422 44 K N 1.404 121.731 120.400 -0.121 0.000 2.097 44 K HA -0.284 4.036 4.320 0.000 0.000 0.214 44 K C 2.352 178.862 176.600 -0.150 0.000 1.052 44 K CA 2.262 58.455 56.287 -0.156 0.000 0.932 44 K CB -0.184 32.164 32.500 -0.252 0.000 0.716 44 K HN 0.656 nan 8.250 nan 0.000 0.455 45 E N -0.163 119.938 120.200 -0.165 0.000 2.060 45 E HA -0.107 4.243 4.350 0.000 0.000 0.189 45 E C 1.539 178.107 176.600 -0.053 0.000 0.974 45 E CA 0.467 56.801 56.400 -0.109 0.000 0.808 45 E CB 0.042 29.690 29.700 -0.085 0.000 0.768 45 E HN 0.163 nan 8.360 nan 0.000 0.453 46 L N 1.278 122.479 121.223 -0.036 0.000 2.711 46 L HA 0.021 4.361 4.340 0.000 0.000 0.242 46 L C 1.764 178.619 176.870 -0.025 0.000 1.153 46 L CA 0.447 55.276 54.840 -0.019 0.000 0.898 46 L CB -1.230 40.827 42.059 -0.004 0.000 1.044 46 L HN 0.059 nan 8.230 nan 0.000 0.437 47 A N 0.357 123.154 122.820 -0.038 0.000 1.834 47 A HA -0.210 4.110 4.320 0.000 0.000 0.216 47 A C 2.165 179.732 177.584 -0.029 0.000 1.203 47 A CA 1.465 53.480 52.037 -0.038 0.000 0.621 47 A CB -0.321 18.651 19.000 -0.048 0.000 0.841 47 A HN 0.433 nan 8.150 nan 0.000 0.446 48 K N 0.247 120.630 120.400 -0.028 0.000 2.585 48 K HA 0.090 4.410 4.320 0.000 0.000 0.194 48 K C 1.637 178.227 176.600 -0.016 0.000 1.037 48 K CA 0.628 56.902 56.287 -0.022 0.000 0.964 48 K CB -0.275 32.212 32.500 -0.021 0.000 0.787 48 K HN 0.442 nan 8.250 nan 0.000 0.488 49 A N 1.134 123.945 122.820 -0.015 0.000 2.206 49 A HA 0.019 4.339 4.320 0.000 0.000 0.211 49 A C 0.302 177.883 177.584 -0.004 0.000 1.158 49 A CA 0.067 52.099 52.037 -0.008 0.000 0.761 49 A CB -0.030 18.967 19.000 -0.005 0.000 0.801 49 A HN 0.161 nan 8.150 nan 0.000 0.473 50 S N -1.149 114.546 115.700 -0.008 0.000 3.634 50 S HA -0.119 4.351 4.470 0.000 0.000 0.501 50 S C -0.231 174.371 174.600 0.004 0.000 0.789 50 S CA 0.463 58.660 58.200 -0.006 0.000 1.378 50 S CB -2.008 61.189 63.200 -0.004 0.000 0.896 50 S HN 1.172 nan 8.310 nan 0.000 0.703 51 V N 1.855 121.772 119.914 0.004 0.000 2.785 51 V HA 0.747 4.867 4.120 0.000 0.000 0.300 51 V C 0.971 177.076 176.094 0.019 0.000 1.062 51 V CA 0.857 63.169 62.300 0.020 0.000 1.029 51 V CB 2.018 33.852 31.823 0.018 0.000 1.024 51 V HN 0.798 nan 8.190 nan 0.000 0.477 52 S N 4.766 120.492 115.700 0.044 0.000 2.741 52 S HA 0.431 4.901 4.470 0.000 0.000 0.245 52 S C 0.563 175.173 174.600 0.016 0.000 1.083 52 S CA 0.065 58.276 58.200 0.017 0.000 0.873 52 S CB 0.024 63.230 63.200 0.009 0.000 0.814 52 S HN 0.842 nan 8.310 nan 0.000 0.476 53 R N -0.073 120.474 120.500 0.078 0.000 2.709 53 R HA 0.416 4.756 4.340 0.000 0.000 0.270 53 R C -2.345 174.066 176.300 0.184 0.000 1.038 53 R CA -0.495 55.660 56.100 0.091 0.000 0.872 53 R CB 1.004 31.305 30.300 0.002 0.000 1.259 53 R HN 0.339 nan 8.270 nan 0.000 0.473 54 I N 3.800 124.463 120.570 0.155 0.000 2.563 54 I HA 0.289 4.459 4.170 0.000 0.000 0.276 54 I C -1.077 175.133 176.117 0.155 0.000 1.074 54 I CA -0.722 60.661 61.300 0.139 0.000 1.124 54 I CB 1.307 39.356 38.000 0.083 0.000 1.225 54 I HN 0.307 nan 8.210 nan 0.000 0.482 55 V N 7.499 127.530 119.914 0.194 0.000 2.811 55 V HA 0.301 4.421 4.120 0.000 0.000 0.302 55 V C 0.351 176.527 176.094 0.137 0.000 1.063 55 V CA 0.160 62.571 62.300 0.186 0.000 1.088 55 V CB 1.298 33.245 31.823 0.207 0.000 0.982 55 V HN 0.525 nan 8.190 nan 0.000 0.485 56 I N 3.354 124.029 120.570 0.175 0.000 2.571 56 I HA 0.471 4.641 4.170 0.000 0.000 0.289 56 I C -0.374 175.874 176.117 0.219 0.000 1.115 56 I CA -0.364 61.021 61.300 0.142 0.000 1.045 56 I CB 2.285 40.358 38.000 0.122 0.000 1.238 56 I HN 0.672 nan 8.210 nan 0.000 0.424 57 E N 4.289 124.550 120.200 0.103 0.000 2.476 57 E HA 0.700 5.050 4.350 0.000 0.000 0.246 57 E C -0.852 175.681 176.600 -0.113 0.000 0.872 57 E CA -1.116 55.372 56.400 0.147 0.000 0.867 57 E CB 2.050 31.834 29.700 0.140 0.000 1.533 57 E HN 0.342 nan 8.360 nan 0.000 0.399 58 R N 0.928 121.395 120.500 -0.055 0.000 3.119 58 R HA 0.119 4.459 4.340 0.000 0.000 0.294 58 R C -2.274 174.012 176.300 -0.023 0.000 1.267 58 R CA -0.661 55.358 56.100 -0.136 0.000 1.078 58 R CB 0.836 30.916 30.300 -0.366 0.000 1.320 58 R HN 0.405 nan 8.270 nan 0.000 0.380 59 P HA 0.108 nan 4.420 nan 0.000 0.215 59 P C -0.341 176.955 177.300 -0.008 0.000 1.157 59 P CA 0.616 63.716 63.100 -0.000 0.000 0.856 59 P CB 0.522 32.218 31.700 -0.007 0.000 0.786 60 A N -0.715 122.089 122.820 -0.027 0.000 2.549 60 A HA 0.362 4.682 4.320 0.000 0.000 0.306 60 A C -0.218 177.343 177.584 -0.039 0.000 1.053 60 A CA -0.716 51.306 52.037 -0.026 0.000 0.892 60 A CB 0.454 19.444 19.000 -0.017 0.000 1.329 60 A HN -0.019 nan 8.150 nan 0.000 0.388 61 K N 0.211 120.583 120.400 -0.046 0.000 3.012 61 K HA -0.191 4.129 4.320 0.000 0.000 0.259 61 K C -0.032 176.531 176.600 -0.062 0.000 0.989 61 K CA 1.699 57.955 56.287 -0.051 0.000 0.728 61 K CB -2.233 30.246 32.500 -0.035 0.000 1.260 61 K HN 2.029 nan 8.250 nan 0.000 0.480 62 S N -1.519 114.132 115.700 -0.081 0.000 2.675 62 S HA 0.491 4.961 4.470 0.000 0.000 0.297 62 S C -0.199 174.336 174.600 -0.108 0.000 1.035 62 S CA -1.130 57.020 58.200 -0.084 0.000 0.852 62 S CB 1.620 64.784 63.200 -0.059 0.000 1.051 62 S HN 0.375 nan 8.310 nan 0.000 0.451 63 I N -0.231 120.270 120.570 -0.115 0.000 2.664 63 I HA 0.749 4.918 4.170 0.000 0.000 0.308 63 I C 0.886 176.954 176.117 -0.080 0.000 0.984 63 I CA -0.862 60.359 61.300 -0.132 0.000 1.213 63 I CB 1.687 39.599 38.000 -0.147 0.000 1.379 63 I HN 0.803 nan 8.210 nan 0.000 0.501 64 R N 3.687 124.149 120.500 -0.062 0.000 2.038 64 R HA 0.412 4.752 4.340 0.000 0.000 0.214 64 R C -0.102 176.184 176.300 -0.025 0.000 1.249 64 R CA 1.420 57.502 56.100 -0.030 0.000 1.025 64 R CB -0.243 30.055 30.300 -0.003 0.000 0.911 64 R HN 0.688 nan 8.270 nan 0.000 0.456 65 V N -1.038 118.871 119.914 -0.008 0.000 3.564 65 V HA -0.162 3.958 4.120 0.000 0.000 0.510 65 V C -1.184 174.900 176.094 -0.018 0.000 0.682 65 V CA 1.122 63.421 62.300 -0.003 0.000 2.063 65 V CB -0.888 30.925 31.823 -0.018 0.000 2.486 65 V HN 0.654 nan 8.190 nan 0.000 0.510 66 T N 2.503 117.037 114.554 -0.034 0.000 3.588 66 T HA 0.343 4.693 4.350 0.000 0.000 0.253 66 T C -0.360 174.227 174.700 -0.190 0.000 0.887 66 T CA -0.469 61.556 62.100 -0.125 0.000 1.582 66 T CB 0.051 68.828 68.868 -0.152 0.000 0.810 66 T HN 0.691 nan 8.240 nan 0.000 0.598 67 I N 3.472 123.977 120.570 -0.108 0.000 2.948 67 I HA -0.089 4.081 4.170 0.000 0.000 0.284 67 I C 0.651 176.706 176.117 -0.102 0.000 1.181 67 I CA 0.520 61.783 61.300 -0.062 0.000 1.372 67 I CB 0.036 38.018 38.000 -0.030 0.000 1.443 67 I HN 0.490 nan 8.210 nan 0.000 0.554 68 H N 5.080 124.160 119.070 0.016 0.000 3.092 68 H HA 0.108 4.664 4.556 0.000 0.000 0.263 68 H C 0.464 175.796 175.328 0.006 0.000 1.611 68 H CA 0.040 56.096 56.048 0.013 0.000 1.457 68 H CB 0.354 30.126 29.762 0.017 0.000 1.731 68 H HN 0.475 nan 8.280 nan 0.000 0.532 69 T N 0.055 114.655 114.554 0.076 0.000 2.859 69 T HA 0.429 4.779 4.350 0.000 0.000 0.281 69 T C 1.208 175.934 174.700 0.043 0.000 1.005 69 T CA -0.328 61.801 62.100 0.048 0.000 1.025 69 T CB 1.146 70.026 68.868 0.020 0.000 0.977 69 T HN 0.484 nan 8.240 nan 0.000 0.458 70 A N 4.343 127.182 122.820 0.031 0.000 2.168 70 A HA 0.254 4.574 4.320 0.000 0.000 0.215 70 A C 1.107 178.699 177.584 0.013 0.000 1.152 70 A CA 0.502 52.552 52.037 0.022 0.000 0.716 70 A CB -0.015 18.993 19.000 0.012 0.000 0.794 70 A HN 0.607 nan 8.150 nan 0.000 0.465 71 R N -0.920 119.587 120.500 0.010 0.000 3.033 71 R HA 0.164 4.504 4.340 0.000 0.000 0.236 71 R C -2.763 173.538 176.300 0.002 0.000 1.774 71 R CA -1.029 55.074 56.100 0.005 0.000 1.401 71 R CB 0.785 31.085 30.300 0.001 0.000 1.539 71 R HN 0.190 nan 8.270 nan 0.000 0.618 72 P HA -0.069 nan 4.420 nan 0.000 0.234 72 P C 1.248 178.546 177.300 -0.003 0.000 1.167 72 P CA 0.746 63.845 63.100 -0.003 0.000 0.763 72 P CB 0.421 32.117 31.700 -0.008 0.000 0.835 73 G N 1.511 110.310 108.800 -0.003 0.000 2.491 73 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 73 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 73 G C 1.454 176.352 174.900 -0.003 0.000 1.180 73 G CA 0.822 45.920 45.100 -0.003 0.000 0.774 73 G HN 0.285 nan 8.290 nan 0.000 0.562 74 I N 0.973 121.542 120.570 -0.003 0.000 2.335 74 I HA -0.140 4.030 4.170 0.000 0.000 0.251 74 I C 2.522 178.638 176.117 -0.002 0.000 1.129 74 I CA 0.956 62.254 61.300 -0.003 0.000 1.402 74 I CB -0.012 37.985 38.000 -0.005 0.000 1.069 74 I HN 0.043 nan 8.210 nan 0.000 0.424 75 V N 1.045 120.958 119.914 -0.001 0.000 3.078 75 V HA -0.174 3.946 4.120 0.000 0.000 0.265 75 V C 2.142 178.236 176.094 -0.000 0.000 1.122 75 V CA 1.050 63.350 62.300 0.001 0.000 1.141 75 V CB -0.820 31.003 31.823 -0.001 0.000 0.735 75 V HN 0.363 nan 8.190 nan 0.000 0.498 76 I N -0.333 120.236 120.570 -0.002 0.000 2.685 76 I HA 0.355 4.525 4.170 0.000 0.000 0.251 76 I C 1.900 178.016 176.117 -0.002 0.000 1.102 76 I CA 1.434 62.732 61.300 -0.003 0.000 1.442 76 I CB -1.595 36.402 38.000 -0.004 0.000 1.194 76 I HN 0.384 nan 8.210 nan 0.000 0.448 77 G N 2.709 111.508 108.800 -0.002 0.000 2.559 77 G HA2 -0.341 3.619 3.960 0.000 0.000 0.282 77 G HA3 -0.341 3.619 3.960 0.000 0.000 0.282 77 G C 0.591 175.490 174.900 -0.002 0.000 1.177 77 G CA 0.294 45.394 45.100 -0.001 0.000 0.960 77 G HN 0.397 nan 8.290 nan 0.000 0.540 78 K N 1.947 122.346 120.400 -0.002 0.000 3.025 78 K HA 0.274 4.594 4.320 0.000 0.000 0.260 78 K C -0.051 176.548 176.600 -0.003 0.000 1.023 78 K CA 0.343 56.628 56.287 -0.002 0.000 1.194 78 K CB -0.132 32.367 32.500 -0.002 0.000 1.094 78 K HN 0.420 nan 8.250 nan 0.000 0.460 79 K N 0.131 120.529 120.400 -0.003 0.000 5.910 79 K HA -0.198 4.122 4.320 0.000 0.000 0.496 79 K C 0.734 177.331 176.600 -0.005 0.000 1.222 79 K CA 0.840 57.124 56.287 -0.004 0.000 1.422 79 K CB -1.783 30.715 32.500 -0.004 0.000 1.780 79 K HN 0.759 nan 8.250 nan 0.000 0.384 80 G N 1.035 109.832 108.800 -0.005 0.000 2.336 80 G HA2 -0.441 3.519 3.960 0.000 0.000 0.233 80 G HA3 -0.441 3.519 3.960 0.000 0.000 0.233 80 G C 0.958 175.855 174.900 -0.005 0.000 1.053 80 G CA 1.073 46.170 45.100 -0.006 0.000 0.625 80 G HN 0.557 nan 8.290 nan 0.000 0.511 81 E N 1.100 121.298 120.200 -0.004 0.000 2.026 81 E HA -0.150 4.200 4.350 0.000 0.000 0.206 81 E C 1.959 178.559 176.600 0.000 0.000 1.028 81 E CA 2.256 58.655 56.400 -0.002 0.000 0.845 81 E CB -0.560 29.139 29.700 -0.001 0.000 0.772 81 E HN 0.393 nan 8.360 nan 0.000 0.462 82 D N -0.795 119.606 120.400 0.002 0.000 2.103 82 D HA -0.147 4.493 4.640 0.000 0.000 0.190 82 D C 2.070 178.374 176.300 0.007 0.000 0.997 82 D CA 2.010 56.014 54.000 0.007 0.000 0.833 82 D CB -0.375 40.429 40.800 0.007 0.000 0.961 82 D HN 0.161 nan 8.370 nan 0.000 0.447 83 V N 1.377 121.292 119.914 0.001 0.000 2.231 83 V HA -0.240 3.880 4.120 0.000 0.000 0.248 83 V C 2.522 178.613 176.094 -0.006 0.000 1.054 83 V CA 1.996 64.295 62.300 -0.003 0.000 1.015 83 V CB -0.726 31.093 31.823 -0.008 0.000 0.638 83 V HN 0.207 nan 8.190 nan 0.000 0.444 84 E N 0.634 120.828 120.200 -0.009 0.000 2.065 84 E HA -0.299 4.051 4.350 0.000 0.000 0.201 84 E C 2.309 178.899 176.600 -0.016 0.000 1.016 84 E CA 1.935 58.327 56.400 -0.013 0.000 0.818 84 E CB -0.443 29.250 29.700 -0.012 0.000 0.749 84 E HN 0.481 nan 8.360 nan 0.000 0.453 85 K N 0.574 120.969 120.400 -0.008 0.000 2.034 85 K HA -0.170 4.150 4.320 0.000 0.000 0.214 85 K C 2.472 179.061 176.600 -0.018 0.000 1.051 85 K CA 1.338 57.620 56.287 -0.008 0.000 0.931 85 K CB -0.607 31.898 32.500 0.008 0.000 0.715 85 K HN 0.239 nan 8.250 nan 0.000 0.446 86 L N 0.323 121.544 121.223 -0.004 0.000 2.217 86 L HA -0.072 4.268 4.340 0.000 0.000 0.211 86 L C 2.481 179.326 176.870 -0.041 0.000 1.107 86 L CA 0.697 55.530 54.840 -0.012 0.000 0.783 86 L CB -0.163 41.915 42.059 0.031 0.000 0.919 86 L HN 0.170 nan 8.230 nan 0.000 0.442 87 R N -0.051 120.429 120.500 -0.033 0.000 2.249 87 R HA -0.203 4.137 4.340 0.000 0.000 0.230 87 R C 2.110 178.378 176.300 -0.053 0.000 1.121 87 R CA 1.004 57.080 56.100 -0.039 0.000 0.997 87 R CB -0.159 30.122 30.300 -0.030 0.000 0.867 87 R HN 0.315 nan 8.270 nan 0.000 0.465 88 K N 0.823 121.186 120.400 -0.061 0.000 2.211 88 K HA -0.010 4.310 4.320 0.000 0.000 0.201 88 K C 1.803 178.340 176.600 -0.104 0.000 1.052 88 K CA 0.443 56.687 56.287 -0.071 0.000 0.973 88 K CB 0.364 32.827 32.500 -0.062 0.000 0.766 88 K HN -0.055 nan 8.250 nan 0.000 0.466 89 V N 2.059 121.888 119.914 -0.142 0.000 2.282 89 V HA -0.280 3.840 4.120 0.000 0.000 0.249 89 V C 2.488 178.475 176.094 -0.178 0.000 1.057 89 V CA 2.004 64.165 62.300 -0.232 0.000 1.032 89 V CB -0.629 30.976 31.823 -0.362 0.000 0.645 89 V HN 0.343 nan 8.190 nan 0.000 0.447 90 V N -0.316 119.523 119.914 -0.125 0.000 2.270 90 V HA -0.144 3.976 4.120 0.000 0.000 0.245 90 V C 2.593 178.634 176.094 -0.089 0.000 1.043 90 V CA 1.796 64.038 62.300 -0.097 0.000 1.014 90 V CB -1.748 30.031 31.823 -0.074 0.000 0.645 90 V HN 0.416 nan 8.190 nan 0.000 0.447 91 A N -0.137 122.635 122.820 -0.080 0.000 2.084 91 A HA -0.285 4.035 4.320 0.000 0.000 0.221 91 A C 2.096 179.639 177.584 -0.069 0.000 1.161 91 A CA 2.214 54.209 52.037 -0.069 0.000 0.653 91 A CB -0.689 18.275 19.000 -0.060 0.000 0.802 91 A HN 0.673 nan 8.150 nan 0.000 0.457 92 D N -1.235 119.116 120.400 -0.081 0.000 2.379 92 D HA 0.073 4.713 4.640 0.000 0.000 0.218 92 D C 1.432 177.687 176.300 -0.074 0.000 1.006 92 D CA 0.290 54.245 54.000 -0.076 0.000 0.893 92 D CB 0.068 40.816 40.800 -0.087 0.000 1.019 92 D HN 0.413 nan 8.370 nan 0.000 0.503 93 I N 0.088 120.605 120.570 -0.089 0.000 3.793 93 I HA 0.128 4.298 4.170 0.000 0.000 0.315 93 I C 1.328 177.410 176.117 -0.058 0.000 1.275 93 I CA 0.234 61.489 61.300 -0.073 0.000 1.214 93 I CB 0.206 38.149 38.000 -0.095 0.000 1.018 93 I HN -0.070 nan 8.210 nan 0.000 0.439 94 A N -0.509 122.271 122.820 -0.067 0.000 2.259 94 A HA 0.447 4.767 4.320 0.000 0.000 0.213 94 A C 1.737 179.281 177.584 -0.067 0.000 1.209 94 A CA 0.620 52.612 52.037 -0.074 0.000 0.910 94 A CB 0.155 19.101 19.000 -0.090 0.000 0.946 94 A HN 0.494 nan 8.150 nan 0.000 0.497 95 G N -1.014 107.752 108.800 -0.056 0.000 2.225 95 G HA2 -0.155 3.805 3.960 0.000 0.000 0.254 95 G HA3 -0.155 3.805 3.960 0.000 0.000 0.254 95 G C 0.446 175.318 174.900 -0.048 0.000 0.988 95 G CA 0.856 45.928 45.100 -0.047 0.000 0.625 95 G HN 1.895 nan 8.290 nan 0.000 0.527 96 V N -3.127 116.753 119.914 -0.058 0.000 2.925 96 V HA 0.842 4.962 4.120 0.000 0.000 0.311 96 V C -2.495 173.565 176.094 -0.056 0.000 1.104 96 V CA -2.221 60.047 62.300 -0.054 0.000 0.954 96 V CB 2.229 34.017 31.823 -0.059 0.000 1.022 96 V HN 0.163 nan 8.190 nan 0.000 0.427 97 P HA 0.252 nan 4.420 nan 0.000 0.263 97 P C -0.072 177.198 177.300 -0.050 0.000 1.276 97 P CA 0.720 63.792 63.100 -0.046 0.000 0.986 97 P CB 0.437 32.114 31.700 -0.037 0.000 1.105 98 A N 4.080 126.866 122.820 -0.057 0.000 2.303 98 A HA 0.420 4.740 4.320 0.000 0.000 0.317 98 A C 0.629 178.184 177.584 -0.049 0.000 1.149 98 A CA -0.464 51.537 52.037 -0.060 0.000 0.822 98 A CB 0.568 19.524 19.000 -0.074 0.000 1.131 98 A HN 0.337 nan 8.150 nan 0.000 0.493 99 Q N -0.018 119.755 119.800 -0.045 0.000 2.577 99 Q HA 0.566 4.906 4.340 0.000 0.000 0.183 99 Q C 0.021 175.999 176.000 -0.037 0.000 1.167 99 Q CA 0.255 56.036 55.803 -0.036 0.000 1.234 99 Q CB 0.263 28.983 28.738 -0.031 0.000 1.569 99 Q HN 0.631 nan 8.270 nan 0.000 0.656 100 I N -0.077 120.474 120.570 -0.032 0.000 2.604 100 I HA 0.246 4.416 4.170 0.000 0.000 0.306 100 I C -1.791 174.308 176.117 -0.030 0.000 1.912 100 I CA -0.120 61.161 61.300 -0.032 0.000 0.927 100 I CB 1.768 39.749 38.000 -0.031 0.000 1.473 100 I HN 1.022 nan 8.210 nan 0.000 0.634 101 N N 2.419 121.098 118.700 -0.035 0.000 4.001 101 N HA 0.330 5.070 4.740 0.000 0.000 0.234 101 N C -1.819 173.658 175.510 -0.056 0.000 1.314 101 N CA -0.294 52.733 53.050 -0.040 0.000 0.781 101 N CB 1.429 39.893 38.487 -0.038 0.000 1.509 101 N HN 0.529 nan 8.380 nan 0.000 0.421 102 I N -4.764 115.767 120.570 -0.065 0.000 3.458 102 I HA 0.977 5.147 4.170 0.000 0.000 0.316 102 I C -1.303 174.750 176.117 -0.106 0.000 1.202 102 I CA -0.864 60.380 61.300 -0.094 0.000 0.929 102 I CB 1.755 39.720 38.000 -0.059 0.000 1.340 102 I HN 0.969 nan 8.210 nan 0.000 0.481 103 A N 1.273 124.020 122.820 -0.122 0.000 2.771 103 A HA 0.469 4.789 4.320 0.000 0.000 0.301 103 A C -0.499 177.076 177.584 -0.014 0.000 1.194 103 A CA -0.361 51.629 52.037 -0.078 0.000 0.837 103 A CB -0.207 18.719 19.000 -0.123 0.000 1.438 103 A HN 0.875 nan 8.150 nan 0.000 0.436 104 E N 0.699 120.901 120.200 0.003 0.000 2.641 104 E HA 0.145 4.495 4.350 0.000 0.000 0.272 104 E C -0.576 176.059 176.600 0.058 0.000 0.990 104 E CA 0.668 57.084 56.400 0.025 0.000 0.971 104 E CB 0.472 30.181 29.700 0.015 0.000 0.967 104 E HN 0.439 nan 8.360 nan 0.000 0.464 105 V N 6.258 126.207 119.914 0.060 0.000 2.304 105 V HA 0.224 4.344 4.120 0.000 0.000 0.278 105 V C 0.281 176.394 176.094 0.031 0.000 1.018 105 V CA -0.782 61.556 62.300 0.063 0.000 0.814 105 V CB 0.695 32.562 31.823 0.073 0.000 1.021 105 V HN 0.646 nan 8.190 nan 0.000 0.440 106 R N 4.052 124.567 120.500 0.024 0.000 2.649 106 R HA 0.328 4.668 4.340 0.000 0.000 0.270 106 R C 0.021 176.324 176.300 0.005 0.000 1.105 106 R CA -0.518 55.589 56.100 0.012 0.000 1.193 106 R CB -0.034 30.272 30.300 0.010 0.000 1.120 106 R HN 0.657 nan 8.270 nan 0.000 0.561 107 K N -0.271 120.129 120.400 -0.000 0.000 3.419 107 K HA -0.105 4.215 4.320 0.000 0.000 0.272 107 K C -1.712 174.884 176.600 -0.007 0.000 0.973 107 K CA 0.601 56.885 56.287 -0.006 0.000 0.749 107 K CB -0.977 31.517 32.500 -0.009 0.000 1.403 107 K HN 0.630 nan 8.250 nan 0.000 0.456 108 P HA -0.172 nan 4.420 nan 0.000 0.226 108 P C 0.793 178.086 177.300 -0.012 0.000 1.153 108 P CA 1.096 64.192 63.100 -0.007 0.000 0.777 108 P CB 0.260 31.958 31.700 -0.004 0.000 0.794 109 E N -0.391 119.802 120.200 -0.011 0.000 2.485 109 E HA 0.075 4.426 4.350 0.000 0.000 0.194 109 E C 0.964 177.557 176.600 -0.013 0.000 1.098 109 E CA -0.008 56.384 56.400 -0.013 0.000 0.878 109 E CB -0.455 29.239 29.700 -0.011 0.000 0.939 109 E HN 0.209 nan 8.360 nan 0.000 0.503 110 L N 0.864 122.079 121.223 -0.014 0.000 3.347 110 L HA 0.301 4.641 4.340 0.000 0.000 0.306 110 L C -0.993 175.867 176.870 -0.017 0.000 1.301 110 L CA -0.264 54.567 54.840 -0.015 0.000 0.985 110 L CB 0.853 42.901 42.059 -0.020 0.000 1.400 110 L HN -0.015 nan 8.230 nan 0.000 0.601 111 D N -0.587 119.801 120.400 -0.020 0.000 2.649 111 D HA 0.534 5.174 4.640 0.000 0.000 0.249 111 D C 0.854 177.133 176.300 -0.036 0.000 1.112 111 D CA 0.136 54.120 54.000 -0.027 0.000 0.850 111 D CB 2.011 42.794 40.800 -0.029 0.000 1.399 111 D HN 0.122 nan 8.370 nan 0.000 0.503 112 A N 4.503 127.297 122.820 -0.042 0.000 2.200 112 A HA -0.274 4.046 4.320 0.000 0.000 0.210 112 A C 1.879 179.405 177.584 -0.097 0.000 1.266 112 A CA 2.113 54.104 52.037 -0.076 0.000 0.839 112 A CB -0.864 18.083 19.000 -0.089 0.000 0.813 112 A HN 0.752 nan 8.150 nan 0.000 0.520 113 K N -0.821 119.517 120.400 -0.102 0.000 2.107 113 K HA -0.216 4.104 4.320 0.000 0.000 0.211 113 K C 2.051 178.607 176.600 -0.072 0.000 1.049 113 K CA 1.950 58.179 56.287 -0.097 0.000 0.927 113 K CB -0.433 32.024 32.500 -0.072 0.000 0.714 113 K HN 0.496 nan 8.250 nan 0.000 0.452 114 L N 0.049 121.241 121.223 -0.051 0.000 1.971 114 L HA -0.255 4.085 4.340 0.000 0.000 0.215 114 L C 2.328 179.173 176.870 -0.041 0.000 1.072 114 L CA 1.435 56.252 54.840 -0.038 0.000 0.758 114 L CB -0.354 41.689 42.059 -0.025 0.000 0.889 114 L HN 0.100 nan 8.230 nan 0.000 0.433 115 V N -0.471 119.417 119.914 -0.043 0.000 2.515 115 V HA -0.257 3.863 4.120 0.000 0.000 0.250 115 V C 2.575 178.639 176.094 -0.051 0.000 1.058 115 V CA 1.547 63.824 62.300 -0.039 0.000 1.064 115 V CB -0.807 30.998 31.823 -0.030 0.000 0.675 115 V HN 0.507 nan 8.190 nan 0.000 0.461 116 A N 0.295 123.070 122.820 -0.075 0.000 1.845 116 A HA -0.234 4.086 4.320 0.000 0.000 0.215 116 A C 1.933 179.469 177.584 -0.080 0.000 1.195 116 A CA 1.997 53.976 52.037 -0.096 0.000 0.616 116 A CB -0.719 18.190 19.000 -0.151 0.000 0.832 116 A HN 0.504 nan 8.150 nan 0.000 0.443 117 D N -0.402 119.953 120.400 -0.076 0.000 2.351 117 D HA -0.082 4.558 4.640 0.000 0.000 0.216 117 D C 2.106 178.375 176.300 -0.051 0.000 0.968 117 D CA 1.255 55.215 54.000 -0.067 0.000 0.899 117 D CB -0.153 40.610 40.800 -0.061 0.000 0.907 117 D HN 0.487 nan 8.370 nan 0.000 0.514 118 S N 0.077 115.750 115.700 -0.044 0.000 2.348 118 S HA -0.100 4.370 4.470 0.000 0.000 0.219 118 S C 1.805 176.388 174.600 -0.029 0.000 1.033 118 S CA 0.237 58.417 58.200 -0.033 0.000 0.974 118 S CB -0.123 63.060 63.200 -0.029 0.000 0.868 118 S HN 0.128 nan 8.310 nan 0.000 0.459 119 I N 2.416 122.969 120.570 -0.028 0.000 2.761 119 I HA -0.006 4.164 4.170 0.000 0.000 0.261 119 I C 2.169 178.277 176.117 -0.015 0.000 1.198 119 I CA 1.623 62.913 61.300 -0.017 0.000 1.482 119 I CB -0.558 37.434 38.000 -0.013 0.000 1.100 119 I HN 0.595 nan 8.210 nan 0.000 0.445 120 T N -2.953 111.581 114.554 -0.033 0.000 2.951 120 T HA -0.078 4.272 4.350 0.000 0.000 0.268 120 T C 2.027 176.702 174.700 -0.042 0.000 1.073 120 T CA 1.314 63.389 62.100 -0.042 0.000 1.134 120 T CB -0.542 68.284 68.868 -0.070 0.000 0.884 120 T HN 0.278 nan 8.240 nan 0.000 0.479 121 S N 1.047 116.723 115.700 -0.039 0.000 2.388 121 S HA -0.075 4.395 4.470 0.000 0.000 0.223 121 S C 2.243 176.827 174.600 -0.026 0.000 1.034 121 S CA 0.546 58.724 58.200 -0.036 0.000 0.963 121 S CB -0.438 62.742 63.200 -0.034 0.000 0.827 121 S HN 0.562 nan 8.310 nan 0.000 0.481 122 Q N 0.817 120.608 119.800 -0.016 0.000 2.242 122 Q HA -0.193 4.147 4.340 0.000 0.000 0.211 122 Q C 2.047 178.047 176.000 -0.000 0.000 0.992 122 Q CA 1.691 57.491 55.803 -0.005 0.000 0.889 122 Q CB -0.640 28.100 28.738 0.003 0.000 0.913 122 Q HN 0.564 nan 8.270 nan 0.000 0.422 123 L N 0.433 121.654 121.223 -0.003 0.000 1.943 123 L HA -0.243 4.097 4.340 0.000 0.000 0.215 123 L C 2.135 178.981 176.870 -0.039 0.000 1.074 123 L CA 1.787 56.621 54.840 -0.010 0.000 0.759 123 L CB -0.797 41.247 42.059 -0.025 0.000 0.888 123 L HN 0.190 nan 8.230 nan 0.000 0.433 124 E N -0.015 120.150 120.200 -0.058 0.000 2.267 124 E HA -0.243 4.107 4.350 0.000 0.000 0.197 124 E C 1.994 178.565 176.600 -0.048 0.000 0.998 124 E CA 0.795 57.152 56.400 -0.072 0.000 0.830 124 E CB -0.256 29.407 29.700 -0.062 0.000 0.751 124 E HN 0.189 nan 8.360 nan 0.000 0.491 125 R N 1.259 121.742 120.500 -0.030 0.000 2.323 125 R HA 0.044 4.384 4.340 0.000 0.000 0.198 125 R C -0.504 175.791 176.300 -0.008 0.000 0.988 125 R CA 0.095 56.184 56.100 -0.017 0.000 1.041 125 R CB -0.117 30.176 30.300 -0.012 0.000 0.926 125 R HN -0.106 nan 8.270 nan 0.000 0.476 126 R N -0.746 119.750 120.500 -0.008 0.000 2.983 126 R HA -0.114 4.226 4.340 0.000 0.000 0.272 126 R C -0.827 175.489 176.300 0.028 0.000 0.926 126 R CA 0.977 57.083 56.100 0.011 0.000 0.667 126 R CB -2.828 27.478 30.300 0.010 0.000 1.540 126 R HN 0.277 nan 8.270 nan 0.000 0.467 127 V N -2.038 117.901 119.914 0.043 0.000 3.141 127 V HA 0.716 4.836 4.120 0.000 0.000 0.312 127 V C 0.671 176.831 176.094 0.110 0.000 1.157 127 V CA -1.453 60.881 62.300 0.057 0.000 1.041 127 V CB 2.883 34.731 31.823 0.041 0.000 1.071 127 V HN 0.245 nan 8.190 nan 0.000 0.441 128 M N 3.545 123.214 119.600 0.115 0.000 2.261 128 M HA 0.314 4.794 4.480 0.000 0.000 0.349 128 M C 0.788 177.204 176.300 0.193 0.000 1.305 128 M CA -0.459 54.963 55.300 0.203 0.000 1.240 128 M CB 0.705 33.368 32.600 0.105 0.000 1.394 128 M HN 0.924 nan 8.290 nan 0.000 0.438 129 F N 2.426 122.357 119.950 -0.033 0.000 2.063 129 F HA -0.345 4.182 4.527 -0.000 0.000 0.296 129 F C 2.118 177.838 175.800 -0.132 0.000 1.093 129 F CA 2.045 60.009 58.000 -0.061 0.000 1.229 129 F CB -1.158 37.821 39.000 -0.036 0.000 0.971 129 F HN 0.580 nan 8.300 nan 0.000 0.491 130 R N 1.127 120.882 120.500 -1.243 0.000 2.096 130 R HA -0.217 4.123 4.340 0.000 0.000 0.229 130 R C 2.507 178.462 176.300 -0.574 0.000 1.134 130 R CA 2.111 57.531 56.100 -1.133 0.000 0.917 130 R CB -0.886 28.752 30.300 -1.104 0.000 0.832 130 R HN 0.416 nan 8.270 nan 0.000 0.430 131 R N -0.190 120.109 120.500 -0.335 0.000 2.316 131 R HA -0.120 4.220 4.340 0.000 0.000 0.232 131 R C 1.908 178.132 176.300 -0.126 0.000 1.137 131 R CA 1.290 57.291 56.100 -0.166 0.000 1.012 131 R CB -0.085 30.165 30.300 -0.083 0.000 0.859 131 R HN 0.476 nan 8.270 nan 0.000 0.474 132 A N 0.529 123.265 122.820 -0.140 0.000 1.881 132 A HA -0.049 4.271 4.320 0.000 0.000 0.210 132 A C 2.064 179.590 177.584 -0.096 0.000 1.239 132 A CA 0.672 52.660 52.037 -0.081 0.000 0.629 132 A CB -0.364 18.616 19.000 -0.033 0.000 0.906 132 A HN 0.402 nan 8.150 nan 0.000 0.460 133 M N -0.998 118.518 119.600 -0.140 0.000 2.279 133 M HA -0.004 4.476 4.480 0.000 0.000 0.264 133 M C 1.562 177.792 176.300 -0.117 0.000 1.062 133 M CA 2.264 57.492 55.300 -0.119 0.000 1.099 133 M CB -0.492 32.025 32.600 -0.139 0.000 1.394 133 M HN 0.223 nan 8.290 nan 0.000 0.426 134 K N 0.521 120.818 120.400 -0.171 0.000 2.458 134 K HA 0.059 4.379 4.320 0.000 0.000 0.194 134 K C 1.610 178.188 176.600 -0.037 0.000 1.024 134 K CA 0.083 56.328 56.287 -0.071 0.000 1.108 134 K CB 0.389 32.863 32.500 -0.044 0.000 0.846 134 K HN 0.505 nan 8.250 nan 0.000 0.518 135 R N -1.363 119.106 120.500 -0.051 0.000 4.999 135 R HA 0.199 4.539 4.340 0.000 0.000 0.115 135 R C 0.313 176.598 176.300 -0.026 0.000 1.404 135 R CA 0.470 56.551 56.100 -0.031 0.000 0.925 135 R CB -0.365 29.916 30.300 -0.032 0.000 1.282 135 R HN -0.008 nan 8.270 nan 0.000 0.405 136 A N 1.553 124.356 122.820 -0.029 0.000 2.150 136 A HA 0.224 4.544 4.320 0.000 0.000 0.220 136 A C 0.578 178.149 177.584 -0.021 0.000 1.356 136 A CA 0.652 52.675 52.037 -0.022 0.000 1.145 136 A CB -0.278 18.710 19.000 -0.020 0.000 0.826 136 A HN 0.233 nan 8.150 nan 0.000 0.524 137 V N -1.910 117.991 119.914 -0.021 0.000 3.154 137 V HA -0.014 4.106 4.120 0.000 0.000 0.221 137 V C 2.012 178.101 176.094 -0.009 0.000 1.504 137 V CA 0.600 62.890 62.300 -0.016 0.000 1.243 137 V CB -0.208 31.603 31.823 -0.019 0.000 1.115 137 V HN 0.604 nan 8.190 nan 0.000 0.481 138 Q N 1.489 121.283 119.800 -0.010 0.000 2.500 138 Q HA -0.133 4.207 4.340 0.000 0.000 0.213 138 Q C 1.396 177.394 176.000 -0.004 0.000 0.974 138 Q CA 1.429 57.229 55.803 -0.004 0.000 0.918 138 Q CB -0.619 28.116 28.738 -0.005 0.000 0.980 138 Q HN 0.777 nan 8.270 nan 0.000 0.505 139 N N 0.295 118.991 118.700 -0.007 0.000 2.182 139 N HA -0.243 4.497 4.740 0.000 0.000 0.192 139 N C 1.702 177.208 175.510 -0.007 0.000 1.007 139 N CA 1.245 54.291 53.050 -0.007 0.000 0.873 139 N CB -0.134 38.348 38.487 -0.009 0.000 0.998 139 N HN 0.404 nan 8.380 nan 0.000 0.436 140 A N 0.734 123.551 122.820 -0.005 0.000 1.986 140 A HA -0.237 4.083 4.320 0.000 0.000 0.220 140 A C 2.111 179.690 177.584 -0.008 0.000 1.171 140 A CA 1.461 53.494 52.037 -0.006 0.000 0.640 140 A CB -0.512 18.488 19.000 0.001 0.000 0.811 140 A HN 0.280 nan 8.150 nan 0.000 0.451 141 M N -0.355 119.243 119.600 -0.003 0.000 2.108 141 M HA -0.164 4.316 4.480 0.000 0.000 0.261 141 M C 2.008 178.304 176.300 -0.008 0.000 1.066 141 M CA 2.182 57.480 55.300 -0.004 0.000 1.107 141 M CB -0.530 32.069 32.600 -0.001 0.000 1.356 141 M HN 0.415 nan 8.290 nan 0.000 0.406 142 R N 0.188 120.683 120.500 -0.008 0.000 2.117 142 R HA -0.110 4.230 4.340 0.000 0.000 0.243 142 R C 0.945 177.238 176.300 -0.011 0.000 1.143 142 R CA 1.504 57.599 56.100 -0.008 0.000 0.968 142 R CB -1.010 29.286 30.300 -0.008 0.000 0.863 142 R HN 0.415 nan 8.270 nan 0.000 0.444 143 L N 1.057 122.272 121.223 -0.014 0.000 2.933 143 L HA 0.247 4.587 4.340 0.000 0.000 0.258 143 L C 1.031 177.886 176.870 -0.025 0.000 1.253 143 L CA 1.049 55.878 54.840 -0.018 0.000 1.096 143 L CB -0.475 41.572 42.059 -0.020 0.000 1.432 143 L HN 0.494 nan 8.230 nan 0.000 0.418 144 G N -0.601 108.186 108.800 -0.022 0.000 2.283 144 G HA2 -0.256 3.704 3.960 0.000 0.000 0.280 144 G HA3 -0.256 3.704 3.960 0.000 0.000 0.280 144 G C 0.622 175.497 174.900 -0.041 0.000 1.029 144 G CA 0.212 45.296 45.100 -0.026 0.000 0.840 144 G HN 0.745 nan 8.290 nan 0.000 0.505 145 A N -0.834 121.962 122.820 -0.040 0.000 2.406 145 A HA 0.652 4.972 4.320 0.000 0.000 0.243 145 A C 1.472 179.020 177.584 -0.059 0.000 1.082 145 A CA 0.811 52.811 52.037 -0.062 0.000 0.786 145 A CB 0.450 19.429 19.000 -0.036 0.000 1.029 145 A HN 0.265 nan 8.150 nan 0.000 0.495 146 K N 0.350 120.677 120.400 -0.121 0.000 2.242 146 K HA 0.242 4.562 4.320 0.000 0.000 0.200 146 K C 0.742 177.426 176.600 0.140 0.000 1.050 146 K CA 1.159 57.412 56.287 -0.057 0.000 0.981 146 K CB 0.018 32.333 32.500 -0.308 0.000 0.795 146 K HN 1.033 nan 8.250 nan 0.000 0.477 147 G N 0.877 109.774 108.800 0.161 0.000 2.596 147 G HA2 0.533 4.493 3.960 0.000 0.000 0.296 147 G HA3 0.533 4.493 3.960 0.000 0.000 0.296 147 G C -1.757 173.274 174.900 0.217 0.000 1.513 147 G CA -0.566 44.688 45.100 0.257 0.000 0.851 147 G HN 0.051 nan 8.290 nan 0.000 0.548 148 I N 0.176 120.826 120.570 0.134 0.000 3.021 148 I HA 0.819 4.989 4.170 0.000 0.000 0.305 148 I C -1.831 174.334 176.117 0.079 0.000 1.434 148 I CA -1.168 60.213 61.300 0.135 0.000 0.969 148 I CB 2.523 40.579 38.000 0.093 0.000 1.328 148 I HN 0.996 nan 8.210 nan 0.000 0.486 149 K N 3.342 123.826 120.400 0.140 0.000 2.685 149 K HA 0.726 5.046 4.320 0.000 0.000 0.290 149 K C -2.310 174.438 176.600 0.246 0.000 1.018 149 K CA -0.868 55.469 56.287 0.083 0.000 0.860 149 K CB 1.881 34.334 32.500 -0.077 0.000 1.498 149 K HN 0.282 nan 8.250 nan 0.000 0.390 150 V N 0.436 120.467 119.914 0.194 0.000 2.777 150 V HA 0.396 4.516 4.120 0.000 0.000 0.306 150 V C -1.275 174.998 176.094 0.298 0.000 1.112 150 V CA -0.581 61.877 62.300 0.263 0.000 0.917 150 V CB 1.867 33.763 31.823 0.122 0.000 1.018 150 V HN 0.828 nan 8.190 nan 0.000 0.426 151 E N 2.778 123.234 120.200 0.428 0.000 2.255 151 E HA 0.470 4.820 4.350 0.000 0.000 0.245 151 E C -0.132 176.646 176.600 0.297 0.000 0.909 151 E CA -0.384 56.270 56.400 0.423 0.000 0.747 151 E CB 1.940 31.990 29.700 0.583 0.000 1.215 151 E HN 0.679 nan 8.360 nan 0.000 0.424 152 V N 0.930 120.991 119.914 0.244 0.000 3.893 152 V HA 0.221 4.341 4.120 0.000 0.000 0.284 152 V C 0.650 176.847 176.094 0.172 0.000 1.040 152 V CA -0.222 62.190 62.300 0.186 0.000 1.050 152 V CB 0.710 32.663 31.823 0.216 0.000 1.209 152 V HN 0.453 nan 8.190 nan 0.000 0.457 153 S N -0.900 114.874 115.700 0.125 0.000 2.841 153 S HA 0.752 5.222 4.470 0.000 0.000 0.274 153 S C 0.311 174.963 174.600 0.086 0.000 1.044 153 S CA -0.034 58.227 58.200 0.100 0.000 0.952 153 S CB 0.947 64.187 63.200 0.067 0.000 1.331 153 S HN 1.313 nan 8.310 nan 0.000 0.610 154 G N -0.682 108.154 108.800 0.060 0.000 2.531 154 G HA2 0.508 4.468 3.960 0.000 0.000 0.313 154 G HA3 0.508 4.468 3.960 0.000 0.000 0.313 154 G C -0.321 174.590 174.900 0.019 0.000 1.238 154 G CA -0.538 44.587 45.100 0.042 0.000 0.994 154 G HN 0.487 nan 8.290 nan 0.000 0.493 155 R N -2.562 117.938 120.500 0.001 0.000 3.770 155 R HA -0.149 4.191 4.340 0.000 0.000 0.305 155 R C -0.186 176.082 176.300 -0.054 0.000 1.184 155 R CA 0.154 56.245 56.100 -0.015 0.000 0.823 155 R CB -2.515 27.800 30.300 0.026 0.000 1.285 155 R HN 0.365 nan 8.270 nan 0.000 0.499 156 L N 0.211 121.365 121.223 -0.115 0.000 2.513 156 L HA 0.357 4.697 4.340 0.000 0.000 0.272 156 L C 1.992 178.632 176.870 -0.382 0.000 1.187 156 L CA 1.701 56.351 54.840 -0.317 0.000 0.895 156 L CB 0.020 41.836 42.059 -0.405 0.000 1.147 156 L HN 0.527 nan 8.230 nan 0.000 0.483 157 G N 2.856 111.435 108.800 -0.368 0.000 2.552 157 G HA2 -0.215 3.745 3.960 0.000 0.000 0.265 157 G HA3 -0.215 3.745 3.960 0.000 0.000 0.265 157 G C 0.659 175.410 174.900 -0.248 0.000 1.234 157 G CA -0.100 44.865 45.100 -0.224 0.000 0.944 157 G HN 1.138 nan 8.290 nan 0.000 0.568 158 G N 0.572 109.185 108.800 -0.313 0.000 3.262 158 G HA2 0.615 4.575 3.960 0.000 0.000 0.228 158 G HA3 0.615 4.575 3.960 0.000 0.000 0.228 158 G C 0.783 175.489 174.900 -0.323 0.000 1.197 158 G CA 1.356 46.153 45.100 -0.505 0.000 0.819 158 G HN 1.831 nan 8.290 nan 0.000 0.531 159 A N -0.205 122.479 122.820 -0.226 0.000 2.445 159 A HA 0.443 4.763 4.320 0.000 0.000 0.242 159 A C 1.016 178.522 177.584 -0.130 0.000 1.075 159 A CA -0.171 51.783 52.037 -0.138 0.000 0.777 159 A CB 0.566 19.511 19.000 -0.093 0.000 1.013 159 A HN 0.265 nan 8.150 nan 0.000 0.493 160 E N 0.262 120.409 120.200 -0.087 0.000 2.476 160 E HA 0.092 4.442 4.350 0.000 0.000 0.199 160 E C -0.238 176.340 176.600 -0.036 0.000 1.021 160 E CA 0.198 56.559 56.400 -0.065 0.000 0.907 160 E CB 0.167 29.834 29.700 -0.055 0.000 0.974 160 E HN 0.668 nan 8.360 nan 0.000 0.489 161 I N -0.261 120.291 120.570 -0.030 0.000 2.389 161 I HA 0.483 4.653 4.170 0.000 0.000 0.288 161 I C 0.311 176.425 176.117 -0.005 0.000 0.999 161 I CA -1.032 60.261 61.300 -0.012 0.000 1.129 161 I CB 0.674 38.670 38.000 -0.006 0.000 1.288 161 I HN -0.260 nan 8.210 nan 0.000 0.444 162 A N 6.669 129.492 122.820 0.006 0.000 2.492 162 A HA 0.506 4.826 4.320 0.000 0.000 0.236 162 A C 0.463 178.065 177.584 0.029 0.000 1.078 162 A CA 0.304 52.351 52.037 0.017 0.000 0.773 162 A CB 0.636 19.651 19.000 0.025 0.000 1.023 162 A HN 0.987 nan 8.150 nan 0.000 0.504 163 R N -1.263 119.265 120.500 0.046 0.000 3.380 163 R HA 0.627 4.967 4.340 0.000 0.000 0.260 163 R C -1.682 174.679 176.300 0.102 0.000 1.074 163 R CA -0.299 55.842 56.100 0.069 0.000 0.924 163 R CB 1.214 31.563 30.300 0.080 0.000 1.514 163 R HN 0.726 nan 8.270 nan 0.000 0.417 164 T N 0.939 115.577 114.554 0.139 0.000 3.579 164 T HA 0.224 4.574 4.350 0.000 0.000 0.360 164 T C -1.856 172.995 174.700 0.252 0.000 1.285 164 T CA -0.773 61.439 62.100 0.187 0.000 1.127 164 T CB 1.640 70.602 68.868 0.156 0.000 1.244 164 T HN 0.327 nan 8.240 nan 0.000 0.476 165 E N 1.399 121.801 120.200 0.337 0.000 2.242 165 E HA 0.272 4.622 4.350 0.000 0.000 0.275 165 E C -0.005 176.940 176.600 0.574 0.000 1.002 165 E CA -0.526 56.142 56.400 0.446 0.000 0.841 165 E CB 1.878 31.826 29.700 0.413 0.000 1.109 165 E HN 0.678 nan 8.360 nan 0.000 0.394 166 W N 1.796 123.284 121.300 0.313 0.000 2.486 166 W HA -0.045 4.615 4.660 -0.000 0.000 0.321 166 W C -0.318 176.401 176.519 0.333 0.000 1.264 166 W CA 0.046 57.495 57.345 0.174 0.000 1.307 166 W CB 0.100 29.534 29.460 -0.044 0.000 1.502 166 W HN 0.473 nan 8.180 nan 0.000 0.503 167 Y N 1.383 121.635 120.300 -0.080 0.000 2.666 167 Y HA -0.202 4.348 4.550 0.000 0.000 0.047 167 Y C 0.116 175.751 175.900 -0.443 0.000 1.851 167 Y CA 0.870 58.830 58.100 -0.233 0.000 1.295 167 Y CB -1.263 37.138 38.460 -0.098 0.000 1.947 167 Y HN 0.225 nan 8.280 nan 0.000 0.279 168 R N 2.173 122.429 120.500 -0.406 0.000 2.663 168 R HA 0.657 4.997 4.340 0.000 0.000 0.267 168 R C -1.730 174.430 176.300 -0.233 0.000 1.038 168 R CA -0.653 55.213 56.100 -0.391 0.000 0.886 168 R CB 2.466 32.314 30.300 -0.754 0.000 1.249 168 R HN 0.566 nan 8.270 nan 0.000 0.463 169 E N 0.505 120.624 120.200 -0.135 0.000 2.340 169 E HA 0.553 4.903 4.350 0.000 0.000 0.273 169 E C -0.007 176.574 176.600 -0.031 0.000 0.891 169 E CA 0.360 56.718 56.400 -0.070 0.000 0.757 169 E CB 2.042 31.720 29.700 -0.035 0.000 1.231 169 E HN 0.926 nan 8.360 nan 0.000 0.439 170 G N 2.494 111.289 108.800 -0.009 0.000 2.498 170 G HA2 -0.256 3.704 3.960 0.000 0.000 0.245 170 G HA3 -0.256 3.704 3.960 0.000 0.000 0.245 170 G C -0.716 174.201 174.900 0.027 0.000 1.204 170 G CA 0.184 45.304 45.100 0.034 0.000 0.933 170 G HN 0.664 nan 8.290 nan 0.000 0.574 171 R N -1.775 118.771 120.500 0.076 0.000 2.533 171 R HA 0.657 4.997 4.340 0.000 0.000 0.288 171 R C -1.177 175.101 176.300 -0.037 0.000 1.039 171 R CA -0.908 55.194 56.100 0.003 0.000 0.909 171 R CB 2.051 32.343 30.300 -0.013 0.000 1.195 171 R HN 0.846 nan 8.270 nan 0.000 0.438 172 V N 3.256 123.100 119.914 -0.116 0.000 2.361 172 V HA 0.289 4.409 4.120 0.000 0.000 0.252 172 V C -1.965 173.990 176.094 -0.233 0.000 0.986 172 V CA -1.253 60.954 62.300 -0.156 0.000 1.033 172 V CB 0.948 32.709 31.823 -0.105 0.000 1.282 172 V HN 0.816 nan 8.190 nan 0.000 0.514 173 P HA 0.108 nan 4.420 nan 0.000 0.249 173 P C 0.386 177.587 177.300 -0.165 0.000 1.737 173 P CA -0.334 62.647 63.100 -0.199 0.000 1.128 173 P CB 0.579 32.154 31.700 -0.209 0.000 1.942 174 L N -0.938 120.184 121.223 -0.169 0.000 3.062 174 L HA 0.134 4.474 4.340 0.000 0.000 0.264 174 L C 0.937 177.694 176.870 -0.188 0.000 1.242 174 L CA 0.986 55.745 54.840 -0.135 0.000 1.072 174 L CB -1.730 40.252 42.059 -0.128 0.000 1.420 174 L HN 0.279 nan 8.230 nan 0.000 0.412 175 H N -1.452 117.572 119.070 -0.076 0.000 3.266 175 H HA 0.276 4.832 4.556 -0.000 0.000 0.246 175 H C 0.015 175.310 175.328 -0.056 0.000 0.998 175 H CA 0.332 56.345 56.048 -0.058 0.000 1.152 175 H CB 0.787 30.512 29.762 -0.061 0.000 1.466 175 H HN 0.355 nan 8.280 nan 0.000 0.481 176 T N 2.959 117.542 114.554 0.047 0.000 2.752 176 T HA 0.110 4.460 4.350 0.000 0.000 0.295 176 T C 1.836 176.540 174.700 0.007 0.000 0.923 176 T CA -0.122 61.981 62.100 0.006 0.000 1.112 176 T CB 1.167 70.008 68.868 -0.044 0.000 0.884 176 T HN 0.082 nan 8.240 nan 0.000 0.525 177 L N 2.995 124.227 121.223 0.015 0.000 2.012 177 L HA -0.174 4.166 4.340 0.000 0.000 0.210 177 L C 2.903 179.783 176.870 0.016 0.000 1.073 177 L CA 1.573 56.418 54.840 0.009 0.000 0.748 177 L CB -0.436 41.626 42.059 0.006 0.000 0.891 177 L HN 0.661 nan 8.230 nan 0.000 0.431 178 R N 0.340 120.854 120.500 0.024 0.000 2.092 178 R HA -0.095 4.245 4.340 0.000 0.000 0.231 178 R C 2.247 178.595 176.300 0.080 0.000 1.119 178 R CA 1.085 57.210 56.100 0.042 0.000 0.970 178 R CB -0.896 29.429 30.300 0.042 0.000 0.864 178 R HN 0.213 nan 8.270 nan 0.000 0.440 179 A N 2.336 125.202 122.820 0.077 0.000 1.906 179 A HA -0.333 3.987 4.320 0.000 0.000 0.222 179 A C 0.578 178.329 177.584 0.277 0.000 1.282 179 A CA 2.159 54.281 52.037 0.141 0.000 0.675 179 A CB -1.288 17.672 19.000 -0.067 0.000 0.838 179 A HN 0.888 nan 8.150 nan 0.000 0.469 180 D N -3.422 117.078 120.400 0.167 0.000 7.547 180 D HA 0.059 4.699 4.640 0.000 0.000 0.255 180 D C -0.772 175.680 176.300 0.253 0.000 2.090 180 D CA 0.898 54.992 54.000 0.156 0.000 1.914 180 D CB -1.438 39.430 40.800 0.114 0.000 0.809 180 D HN 0.622 nan 8.370 nan 0.000 0.513 181 I N 2.030 122.715 120.570 0.192 0.000 2.686 181 I HA 0.418 4.588 4.170 0.000 0.000 0.295 181 I C -0.293 175.924 176.117 0.167 0.000 1.114 181 I CA -0.820 60.627 61.300 0.246 0.000 1.038 181 I CB 2.002 40.195 38.000 0.322 0.000 1.238 181 I HN 0.330 nan 8.210 nan 0.000 0.420 182 D N 3.589 124.079 120.400 0.150 0.000 2.316 182 D HA 0.243 4.883 4.640 0.000 0.000 0.245 182 D C -1.424 174.940 176.300 0.107 0.000 1.171 182 D CA 0.292 54.347 54.000 0.091 0.000 0.856 182 D CB 0.565 41.389 40.800 0.040 0.000 1.090 182 D HN 0.307 nan 8.370 nan 0.000 0.476 183 Y N 2.609 122.864 120.300 -0.074 0.000 2.485 183 Y HA 0.502 5.052 4.550 -0.000 0.000 0.345 183 Y C -0.430 175.401 175.900 -0.116 0.000 0.998 183 Y CA -0.567 57.429 58.100 -0.174 0.000 1.059 183 Y CB 1.396 39.776 38.460 -0.133 0.000 1.234 183 Y HN 0.432 nan 8.280 nan 0.000 0.461 184 N N 0.500 118.740 118.700 -0.766 0.000 3.348 184 N HA 0.546 5.286 4.740 0.000 0.000 0.233 184 N C -1.941 173.165 175.510 -0.674 0.000 1.440 184 N CA -0.843 51.898 53.050 -0.515 0.000 0.887 184 N CB 2.198 40.530 38.487 -0.259 0.000 1.410 184 N HN 0.520 nan 8.380 nan 0.000 0.502 185 T N -0.346 113.969 114.554 -0.399 0.000 2.841 185 T HA 0.696 5.046 4.350 0.000 0.000 0.296 185 T C -1.423 173.158 174.700 -0.198 0.000 1.166 185 T CA -0.636 61.269 62.100 -0.325 0.000 1.007 185 T CB 1.754 70.452 68.868 -0.283 0.000 1.253 185 T HN 0.312 nan 8.240 nan 0.000 0.511 186 S N 1.443 117.043 115.700 -0.165 0.000 2.653 186 S HA 0.247 4.717 4.470 0.000 0.000 0.268 186 S C -1.042 173.472 174.600 -0.144 0.000 1.153 186 S CA -0.757 57.358 58.200 -0.141 0.000 1.036 186 S CB 0.406 63.530 63.200 -0.128 0.000 1.103 186 S HN 0.736 nan 8.310 nan 0.000 0.466 187 E N 3.409 123.505 120.200 -0.173 0.000 1.972 187 E HA 0.439 4.789 4.350 0.000 0.000 0.292 187 E C 0.371 176.757 176.600 -0.357 0.000 1.193 187 E CA -0.489 55.784 56.400 -0.211 0.000 1.228 187 E CB 0.131 29.716 29.700 -0.192 0.000 1.167 187 E HN 0.568 nan 8.360 nan 0.000 0.479 188 A N 4.261 126.949 122.820 -0.220 0.000 2.618 188 A HA -0.046 4.274 4.320 0.000 0.000 0.293 188 A C -0.254 177.243 177.584 -0.146 0.000 1.413 188 A CA -0.400 51.522 52.037 -0.192 0.000 1.074 188 A CB -0.495 18.444 19.000 -0.102 0.000 1.087 188 A HN 0.510 nan 8.150 nan 0.000 0.553 189 H N 2.684 121.729 119.070 -0.042 0.000 3.286 189 H HA 0.006 4.562 4.556 -0.000 0.000 0.245 189 H C 0.670 175.951 175.328 -0.077 0.000 0.932 189 H CA 0.676 56.696 56.048 -0.047 0.000 1.407 189 H CB -0.447 29.290 29.762 -0.042 0.000 1.540 189 H HN 0.550 nan 8.280 nan 0.000 0.516 190 T N 1.969 116.535 114.554 0.020 0.000 2.913 190 T HA -0.045 4.305 4.350 0.000 0.000 0.297 190 T C 1.855 176.438 174.700 -0.195 0.000 1.029 190 T CA 0.038 62.068 62.100 -0.117 0.000 1.104 190 T CB 1.315 70.120 68.868 -0.106 0.000 0.964 190 T HN 0.716 nan 8.240 nan 0.000 0.532 191 T N 1.336 115.655 114.554 -0.391 0.000 2.760 191 T HA -0.218 4.132 4.350 0.000 0.000 0.269 191 T C 0.583 175.129 174.700 -0.257 0.000 1.047 191 T CA 1.526 63.407 62.100 -0.364 0.000 1.139 191 T CB -0.492 68.091 68.868 -0.476 0.000 0.855 191 T HN 0.705 nan 8.240 nan 0.000 0.471 192 Y N -0.552 119.743 120.300 -0.009 0.000 2.480 192 Y HA 0.731 5.281 4.550 0.000 0.000 0.356 192 Y C 0.416 176.309 175.900 -0.011 0.000 0.922 192 Y CA -1.433 56.659 58.100 -0.012 0.000 1.146 192 Y CB 0.128 38.577 38.460 -0.019 0.000 1.185 192 Y HN 0.323 nan 8.280 nan 0.000 0.624 193 G N -0.096 108.788 108.800 0.139 0.000 2.302 193 G HA2 0.360 4.320 3.960 0.000 0.000 0.264 193 G HA3 0.360 4.320 3.960 0.000 0.000 0.264 193 G C -1.613 173.341 174.900 0.090 0.000 1.335 193 G CA -0.327 44.843 45.100 0.116 0.000 0.982 193 G HN 0.991 nan 8.290 nan 0.000 0.473 194 V N -1.497 118.471 119.914 0.090 0.000 2.658 194 V HA 0.617 4.737 4.120 0.000 0.000 0.259 194 V C 0.224 176.349 176.094 0.052 0.000 0.933 194 V CA -0.783 61.578 62.300 0.101 0.000 0.871 194 V CB 0.243 32.162 31.823 0.159 0.000 1.062 194 V HN 0.856 nan 8.190 nan 0.000 0.479 195 I N 2.569 123.155 120.570 0.028 0.000 2.882 195 I HA 0.702 4.872 4.170 0.000 0.000 0.286 195 I C 1.229 177.342 176.117 -0.006 0.000 1.139 195 I CA 0.543 61.852 61.300 0.015 0.000 1.379 195 I CB 0.991 38.995 38.000 0.008 0.000 1.410 195 I HN 0.685 nan 8.210 nan 0.000 0.594 196 G N 2.446 111.249 108.800 0.006 0.000 2.685 196 G HA2 0.624 4.584 3.960 0.000 0.000 0.298 196 G HA3 0.624 4.584 3.960 0.000 0.000 0.298 196 G C -1.604 173.290 174.900 -0.010 0.000 1.277 196 G CA -0.464 44.627 45.100 -0.016 0.000 0.986 196 G HN 0.448 nan 8.290 nan 0.000 0.487 197 V N -0.651 119.232 119.914 -0.052 0.000 3.007 197 V HA 0.820 4.940 4.120 0.000 0.000 0.311 197 V C -1.378 174.629 176.094 -0.145 0.000 1.120 197 V CA -0.982 61.282 62.300 -0.060 0.000 0.980 197 V CB 2.240 34.015 31.823 -0.081 0.000 1.033 197 V HN 0.746 nan 8.190 nan 0.000 0.429 198 K N 4.980 125.304 120.400 -0.128 0.000 2.740 198 K HA 0.480 4.800 4.320 0.000 0.000 0.246 198 K C -1.157 175.278 176.600 -0.275 0.000 1.021 198 K CA -0.494 55.586 56.287 -0.346 0.000 1.021 198 K CB 1.955 34.377 32.500 -0.130 0.000 1.233 198 K HN 0.635 nan 8.250 nan 0.000 0.497 199 V N -0.856 118.811 119.914 -0.412 0.000 2.407 199 V HA 0.500 4.620 4.120 0.000 0.000 0.278 199 V C -0.481 175.533 176.094 -0.133 0.000 1.037 199 V CA -0.596 61.611 62.300 -0.154 0.000 0.900 199 V CB 0.553 32.300 31.823 -0.127 0.000 0.983 199 V HN 0.676 nan 8.190 nan 0.000 0.459 200 W N 5.817 127.195 121.300 0.130 0.000 2.299 200 W HA 0.595 5.255 4.660 0.000 0.000 0.319 200 W C -0.768 175.827 176.519 0.128 0.000 1.008 200 W CA -0.859 56.597 57.345 0.185 0.000 1.384 200 W CB 1.709 31.264 29.460 0.158 0.000 1.220 200 W HN 0.596 nan 8.180 nan 0.000 0.402 201 I N 5.234 125.969 120.570 0.275 0.000 2.388 201 I HA 0.122 4.292 4.170 0.000 0.000 0.281 201 I C -0.440 175.813 176.117 0.226 0.000 1.046 201 I CA -0.779 60.638 61.300 0.195 0.000 1.187 201 I CB 0.508 38.561 38.000 0.088 0.000 1.351 201 I HN 0.077 nan 8.210 nan 0.000 0.472 202 F N 7.363 127.376 119.950 0.104 0.000 2.371 202 F HA 0.438 4.965 4.527 -0.000 0.000 0.363 202 F C -0.311 175.516 175.800 0.045 0.000 1.122 202 F CA -0.773 57.273 58.000 0.077 0.000 1.129 202 F CB 0.590 39.636 39.000 0.077 0.000 1.173 202 F HN 0.245 nan 8.300 nan 0.000 0.489 203 K N 5.904 126.035 120.400 -0.448 0.000 2.423 203 K HA 0.598 4.918 4.320 0.000 0.000 0.234 203 K C 0.059 176.325 176.600 -0.557 0.000 1.051 203 K CA -0.357 55.630 56.287 -0.499 0.000 1.021 203 K CB 0.886 33.264 32.500 -0.203 0.000 1.474 203 K HN 1.049 nan 8.250 nan 0.000 0.474 204 G N 2.123 110.358 108.800 -0.942 0.000 2.757 204 G HA2 -0.245 3.715 3.960 0.000 0.000 0.686 204 G HA3 -0.245 3.715 3.960 0.000 0.000 0.686 204 G C 0.380 175.279 174.900 -0.002 0.000 1.452 204 G CA -0.395 44.462 45.100 -0.406 0.000 0.922 204 G HN 0.581 nan 8.290 nan 0.000 0.588 205 E N 2.627 122.994 120.200 0.278 0.000 4.211 205 E HA 0.115 4.465 4.350 0.000 0.000 0.578 205 E C 2.086 178.795 176.600 0.181 0.000 0.293 205 E CA 0.283 56.896 56.400 0.354 0.000 3.768 205 E CB -0.280 29.553 29.700 0.221 0.000 2.346 205 E HN 1.459 nan 8.360 nan 0.000 0.307 206 I N 0.000 120.638 120.570 0.113 0.000 2.984 206 I HA 0.000 4.170 4.170 0.000 0.000 0.288 206 I CA 0.000 61.341 61.300 0.069 0.000 1.566 206 I CB 0.000 38.029 38.000 0.048 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494