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 2o5l_1_X DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQ 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 3.939 3.960 -0.035 0.000 0.244 1 G C 0.000 174.859 174.900 -0.068 0.000 0.946 1 G CA 0.000 45.103 45.100 0.006 0.000 0.502 2 L N 1.259 122.392 121.223 -0.149 0.000 2.379 2 L HA 0.614 4.933 4.340 -0.035 0.000 0.269 2 L C 1.409 178.170 176.870 -0.183 0.000 1.084 2 L CA -0.336 54.254 54.840 -0.417 0.000 0.802 2 L CB 1.579 42.868 42.059 -1.282 0.000 1.175 2 L HN 0.814 nan 8.230 nan 0.000 0.448 3 S N -0.237 115.373 115.700 -0.150 0.000 2.624 3 S HA 0.132 4.582 4.470 -0.035 0.000 0.263 3 S C 0.675 175.328 174.600 0.088 0.000 1.287 3 S CA -0.581 57.615 58.200 -0.006 0.000 0.990 3 S CB 0.586 63.774 63.200 -0.019 0.000 0.950 3 S HN 0.609 nan 8.310 nan 0.000 0.561 4 D N 1.749 122.243 120.400 0.156 0.000 2.116 4 D HA -0.080 4.539 4.640 -0.035 0.000 0.193 4 D C 2.103 178.491 176.300 0.146 0.000 0.998 4 D CA 1.878 55.995 54.000 0.195 0.000 0.836 4 D CB -1.119 39.754 40.800 0.123 0.000 0.951 4 D HN 0.787 nan 8.370 nan 0.000 0.449 5 G N 0.667 109.510 108.800 0.071 0.000 2.418 5 G HA2 -0.271 3.669 3.960 -0.035 0.000 0.217 5 G HA3 -0.271 3.669 3.960 -0.035 0.000 0.217 5 G C 1.575 176.489 174.900 0.023 0.000 1.158 5 G CA 0.681 45.806 45.100 0.043 0.000 0.771 5 G HN 0.307 nan 8.290 nan 0.000 0.545 6 E N -0.392 119.784 120.200 -0.040 0.000 2.047 6 E HA -0.130 4.199 4.350 -0.035 0.000 0.191 6 E C 2.221 178.751 176.600 -0.117 0.000 0.987 6 E CA 0.788 57.108 56.400 -0.134 0.000 0.799 6 E CB -0.220 29.319 29.700 -0.269 0.000 0.752 6 E HN 0.703 nan 8.360 nan 0.000 0.449 7 W N 1.499 122.805 121.300 0.010 0.000 2.338 7 W HA -0.224 4.412 4.660 -0.040 0.000 0.304 7 W C 2.619 179.146 176.519 0.013 0.000 1.212 7 W CA 1.031 58.380 57.345 0.007 0.000 1.264 7 W CB -0.112 29.350 29.460 0.003 0.000 1.142 7 W HN 0.185 nan 8.180 nan 0.000 0.512 8 Q N 0.226 120.169 119.800 0.238 0.000 2.084 8 Q HA -0.265 4.055 4.340 -0.035 0.000 0.202 8 Q C 2.263 178.335 176.000 0.120 0.000 0.978 8 Q CA 1.565 57.459 55.803 0.152 0.000 0.844 8 Q CB -0.272 28.529 28.738 0.105 0.000 0.898 8 Q HN 0.375 nan 8.270 nan 0.000 0.426 9 Q N -0.464 119.391 119.800 0.091 0.000 2.061 9 Q HA -0.159 4.160 4.340 -0.035 0.000 0.204 9 Q C 2.254 178.319 176.000 0.109 0.000 0.984 9 Q CA 1.707 57.556 55.803 0.078 0.000 0.846 9 Q CB -0.148 28.614 28.738 0.041 0.000 0.902 9 Q HN 0.313 nan 8.270 nan 0.000 0.421 10 V N 1.523 121.509 119.914 0.120 0.000 2.287 10 V HA -0.272 3.827 4.120 -0.035 0.000 0.248 10 V C 2.321 178.537 176.094 0.202 0.000 1.053 10 V CA 1.691 64.086 62.300 0.157 0.000 1.027 10 V CB -0.582 31.353 31.823 0.187 0.000 0.646 10 V HN 0.321 nan 8.190 nan 0.000 0.447 11 L N 0.136 121.481 121.223 0.203 0.000 2.291 11 L HA -0.103 4.216 4.340 -0.035 0.000 0.214 11 L C 2.436 179.405 176.870 0.166 0.000 1.120 11 L CA 1.218 56.172 54.840 0.189 0.000 0.799 11 L CB -0.713 41.430 42.059 0.140 0.000 0.925 11 L HN 0.473 nan 8.230 nan 0.000 0.446 12 N N 0.546 119.319 118.700 0.122 0.000 2.080 12 N HA -0.145 4.574 4.740 -0.035 0.000 0.189 12 N C 1.858 177.392 175.510 0.041 0.000 1.036 12 N CA 1.393 54.487 53.050 0.073 0.000 0.846 12 N CB 0.176 38.698 38.487 0.058 0.000 1.015 12 N HN 0.070 nan 8.380 nan 0.000 0.423 13 V N 0.925 120.875 119.914 0.060 0.000 2.282 13 V HA -0.234 3.865 4.120 -0.035 0.000 0.249 13 V C 2.167 178.226 176.094 -0.057 0.000 1.057 13 V CA 1.636 63.922 62.300 -0.023 0.000 1.032 13 V CB -0.836 31.006 31.823 0.032 0.000 0.645 13 V HN 0.529 nan 8.190 nan 0.000 0.447 14 W N 1.044 122.271 121.300 -0.123 0.000 2.350 14 W HA -0.160 4.481 4.660 -0.032 0.000 0.289 14 W C 2.207 178.631 176.519 -0.158 0.000 1.215 14 W CA 1.477 58.737 57.345 -0.142 0.000 1.236 14 W CB -0.421 28.993 29.460 -0.077 0.000 1.130 14 W HN 0.405 nan 8.180 nan 0.000 0.541 15 G N 1.043 109.810 108.800 -0.055 0.000 2.469 15 G HA2 -0.339 3.600 3.960 -0.035 0.000 0.219 15 G HA3 -0.339 3.600 3.960 -0.035 0.000 0.219 15 G C 1.559 176.307 174.900 -0.253 0.000 1.150 15 G CA 1.269 46.296 45.100 -0.123 0.000 0.763 15 G HN 0.275 nan 8.290 nan 0.000 0.561 16 K N -0.040 120.166 120.400 -0.324 0.000 2.063 16 K HA -0.048 4.251 4.320 -0.035 0.000 0.208 16 K C 2.547 178.804 176.600 -0.572 0.000 1.048 16 K CA 1.278 57.324 56.287 -0.400 0.000 0.928 16 K CB -0.392 31.716 32.500 -0.654 0.000 0.713 16 K HN 0.254 nan 8.250 nan 0.000 0.442 17 V N 2.018 121.381 119.914 -0.918 0.000 2.358 17 V HA -0.209 3.890 4.120 -0.035 0.000 0.246 17 V C 1.900 177.468 176.094 -0.876 0.000 1.047 17 V CA 1.740 63.223 62.300 -1.361 0.000 1.035 17 V CB -0.492 30.276 31.823 -1.759 0.000 0.658 17 V HN 0.328 nan 8.190 nan 0.000 0.452 18 E N 0.420 120.211 120.200 -0.682 0.000 2.338 18 E HA -0.121 4.208 4.350 -0.035 0.000 0.197 18 E C 2.197 178.673 176.600 -0.206 0.000 1.007 18 E CA 1.004 57.190 56.400 -0.357 0.000 0.849 18 E CB -0.238 29.337 29.700 -0.209 0.000 0.774 18 E HN 0.626 nan 8.360 nan 0.000 0.506 19 A N 1.215 123.918 122.820 -0.196 0.000 2.066 19 A HA -0.110 4.189 4.320 -0.035 0.000 0.218 19 A C 0.956 178.516 177.584 -0.040 0.000 1.157 19 A CA 0.993 52.980 52.037 -0.084 0.000 0.670 19 A CB 0.327 19.299 19.000 -0.046 0.000 0.804 19 A HN 0.099 nan 8.150 nan 0.000 0.453 20 D N -1.683 118.695 120.400 -0.037 0.000 2.823 20 D HA 0.191 4.811 4.640 -0.035 0.000 0.255 20 D C 0.370 176.709 176.300 0.066 0.000 1.257 20 D CA -0.482 53.547 54.000 0.048 0.000 0.803 20 D CB -0.263 40.599 40.800 0.103 0.000 1.384 20 D HN 0.028 nan 8.370 nan 0.000 0.541 21 I N 2.049 122.588 120.570 -0.052 0.000 2.163 21 I HA -0.103 4.047 4.170 -0.035 0.000 0.243 21 I C 2.037 178.147 176.117 -0.013 0.000 1.085 21 I CA 2.107 63.357 61.300 -0.083 0.000 1.347 21 I CB 0.047 38.002 38.000 -0.075 0.000 1.044 21 I HN 0.322 nan 8.210 nan 0.000 0.408 22 A N 0.265 123.085 122.820 -0.001 0.000 1.908 22 A HA -0.110 4.189 4.320 -0.035 0.000 0.218 22 A C 2.414 179.991 177.584 -0.012 0.000 1.181 22 A CA 1.822 53.858 52.037 -0.001 0.000 0.627 22 A CB -1.805 17.195 19.000 0.001 0.000 0.818 22 A HN 0.543 nan 8.150 nan 0.000 0.445 23 G N -1.402 107.391 108.800 -0.011 0.000 2.404 23 G HA2 -0.202 3.737 3.960 -0.035 0.000 0.215 23 G HA3 -0.202 3.737 3.960 -0.035 0.000 0.215 23 G C 1.399 176.227 174.900 -0.119 0.000 1.174 23 G CA 1.279 46.335 45.100 -0.074 0.000 0.780 23 G HN 0.678 nan 8.290 nan 0.000 0.537 24 H N 0.184 119.183 119.070 -0.118 0.000 2.353 24 H HA 0.038 4.573 4.556 -0.035 0.000 0.300 24 H C 2.837 178.095 175.328 -0.116 0.000 1.090 24 H CA 1.436 57.404 56.048 -0.133 0.000 1.327 24 H CB -0.379 29.268 29.762 -0.190 0.000 1.383 24 H HN 0.351 nan 8.280 nan 0.000 0.508 25 G N 0.010 108.823 108.800 0.021 0.000 2.446 25 G HA2 -0.339 3.601 3.960 -0.035 0.000 0.217 25 G HA3 -0.339 3.601 3.960 -0.035 0.000 0.217 25 G C 1.575 176.433 174.900 -0.071 0.000 1.168 25 G CA 0.867 45.953 45.100 -0.023 0.000 0.771 25 G HN 0.441 nan 8.290 nan 0.000 0.551 26 Q N 0.197 119.950 119.800 -0.077 0.000 2.061 26 Q HA -0.180 4.140 4.340 -0.035 0.000 0.204 26 Q C 2.403 178.319 176.000 -0.140 0.000 0.984 26 Q CA 1.885 57.619 55.803 -0.114 0.000 0.846 26 Q CB -0.222 28.462 28.738 -0.091 0.000 0.902 26 Q HN 0.652 nan 8.270 nan 0.000 0.421 27 E N -0.467 119.660 120.200 -0.122 0.000 2.106 27 E HA -0.143 4.186 4.350 -0.035 0.000 0.192 27 E C 2.142 178.683 176.600 -0.098 0.000 0.984 27 E CA 1.173 57.505 56.400 -0.114 0.000 0.806 27 E CB 0.093 29.715 29.700 -0.131 0.000 0.750 27 E HN 0.212 nan 8.360 nan 0.000 0.458 28 V N 1.644 121.505 119.914 -0.089 0.000 2.295 28 V HA -0.271 3.829 4.120 -0.035 0.000 0.246 28 V C 2.321 178.305 176.094 -0.184 0.000 1.049 28 V CA 1.561 63.818 62.300 -0.071 0.000 1.024 28 V CB -0.401 31.407 31.823 -0.025 0.000 0.648 28 V HN 0.264 nan 8.190 nan 0.000 0.447 29 L N -0.807 120.236 121.223 -0.300 0.000 2.027 29 L HA -0.166 4.153 4.340 -0.035 0.000 0.206 29 L C 2.367 178.768 176.870 -0.782 0.000 1.074 29 L CA 1.626 56.065 54.840 -0.669 0.000 0.745 29 L CB -0.510 41.141 42.059 -0.680 0.000 0.898 29 L HN 0.269 nan 8.230 nan 0.000 0.433 30 I N -0.331 120.000 120.570 -0.399 0.000 2.208 30 I HA -0.320 3.830 4.170 -0.035 0.000 0.245 30 I C 2.818 178.840 176.117 -0.158 0.000 1.097 30 I CA 1.113 62.284 61.300 -0.215 0.000 1.363 30 I CB -0.329 37.598 38.000 -0.122 0.000 1.051 30 I HN 0.253 nan 8.210 nan 0.000 0.413 31 R N 1.458 121.874 120.500 -0.139 0.000 2.083 31 R HA -0.205 4.114 4.340 -0.035 0.000 0.237 31 R C 2.172 178.421 176.300 -0.085 0.000 1.137 31 R CA 1.668 57.713 56.100 -0.091 0.000 0.951 31 R CB -0.871 29.420 30.300 -0.015 0.000 0.851 31 R HN 0.258 nan 8.270 nan 0.000 0.434 32 L N -0.333 120.819 121.223 -0.120 0.000 1.989 32 L HA -0.093 4.226 4.340 -0.035 0.000 0.211 32 L C 1.872 178.788 176.870 0.077 0.000 1.071 32 L CA 1.844 56.668 54.840 -0.026 0.000 0.749 32 L CB -0.653 41.316 42.059 -0.151 0.000 0.890 32 L HN 0.161 nan 8.230 nan 0.000 0.431 33 F N -0.232 119.700 119.950 -0.030 0.000 2.206 33 F HA -0.095 4.409 4.527 -0.037 0.000 0.298 33 F C 2.721 178.467 175.800 -0.091 0.000 1.090 33 F CA 1.382 59.347 58.000 -0.058 0.000 1.323 33 F CB -1.938 36.996 39.000 -0.109 0.000 1.028 33 F HN 0.319 nan 8.300 nan 0.000 0.492 34 T N -2.698 111.898 114.554 0.070 0.000 2.851 34 T HA 0.025 4.355 4.350 -0.035 0.000 0.262 34 T C 2.352 176.967 174.700 -0.141 0.000 1.043 34 T CA 1.144 63.223 62.100 -0.034 0.000 1.140 34 T CB -1.079 67.756 68.868 -0.056 0.000 0.872 34 T HN 0.234 nan 8.240 nan 0.000 0.446 35 G N 0.518 109.180 108.800 -0.231 0.000 2.448 35 G HA2 -0.011 3.929 3.960 -0.035 0.000 0.218 35 G HA3 -0.011 3.929 3.960 -0.035 0.000 0.218 35 G C 0.619 174.965 174.900 -0.924 0.000 1.135 35 G CA 0.175 44.947 45.100 -0.547 0.000 0.784 35 G HN 0.704 nan 8.290 nan 0.000 0.543 36 H N -0.566 118.379 119.070 -0.208 0.000 2.538 36 H HA 0.195 4.735 4.556 -0.026 0.000 0.239 36 H C -2.137 173.135 175.328 -0.093 0.000 1.401 36 H CA -1.296 54.592 56.048 -0.266 0.000 1.499 36 H CB 1.791 31.204 29.762 -0.581 0.000 1.624 36 H HN 0.096 nan 8.280 nan 0.000 0.524 37 P HA -0.197 nan 4.420 nan 0.000 0.221 37 P C 1.806 179.132 177.300 0.044 0.000 1.145 37 P CA 1.107 64.221 63.100 0.023 0.000 0.795 37 P CB 0.407 32.103 31.700 -0.007 0.000 0.775 38 E N 0.008 120.246 120.200 0.063 0.000 2.204 38 E HA -0.190 4.140 4.350 -0.035 0.000 0.195 38 E C 1.420 178.085 176.600 0.108 0.000 0.990 38 E CA 2.077 58.542 56.400 0.108 0.000 0.821 38 E CB -1.631 28.179 29.700 0.183 0.000 0.750 38 E HN 0.327 nan 8.360 nan 0.000 0.477 39 T N -0.342 114.226 114.554 0.024 0.000 2.867 39 T HA -0.103 4.226 4.350 -0.035 0.000 0.268 39 T C 2.035 176.919 174.700 0.306 0.000 1.057 39 T CA 0.902 63.065 62.100 0.104 0.000 1.136 39 T CB -0.448 68.514 68.868 0.156 0.000 0.874 39 T HN 0.111 nan 8.240 nan 0.000 0.466 40 L N 1.438 122.710 121.223 0.081 0.000 2.127 40 L HA -0.033 4.287 4.340 -0.035 0.000 0.211 40 L C 2.426 179.324 176.870 0.046 0.000 1.089 40 L CA 1.711 56.417 54.840 -0.222 0.000 0.757 40 L CB -0.620 41.216 42.059 -0.371 0.000 0.899 40 L HN 0.155 nan 8.230 nan 0.000 0.434 41 E N -0.298 119.954 120.200 0.088 0.000 2.338 41 E HA -0.155 4.174 4.350 -0.035 0.000 0.197 41 E C 1.824 178.487 176.600 0.104 0.000 1.007 41 E CA 0.501 56.955 56.400 0.090 0.000 0.849 41 E CB -0.175 29.581 29.700 0.093 0.000 0.774 41 E HN 0.476 nan 8.360 nan 0.000 0.506 42 K N -0.057 120.432 120.400 0.147 0.000 2.432 42 K HA 0.029 4.329 4.320 -0.035 0.000 0.196 42 K C 0.096 176.556 176.600 -0.233 0.000 1.038 42 K CA 0.197 56.479 56.287 -0.009 0.000 0.986 42 K CB 0.012 32.517 32.500 0.007 0.000 0.782 42 K HN 0.074 nan 8.250 nan 0.000 0.485 43 F N 1.277 121.210 119.950 -0.027 0.000 2.325 43 F HA 0.174 4.680 4.527 -0.034 0.000 0.369 43 F C 1.021 176.728 175.800 -0.155 0.000 1.095 43 F CA -0.842 57.082 58.000 -0.126 0.000 1.082 43 F CB 1.265 40.211 39.000 -0.090 0.000 1.289 43 F HN -0.176 nan 8.300 nan 0.000 0.462 44 D N 1.816 122.205 120.400 -0.018 0.000 2.149 44 D HA -0.196 4.423 4.640 -0.035 0.000 0.198 44 D C 2.068 178.344 176.300 -0.040 0.000 0.990 44 D CA 1.364 55.350 54.000 -0.023 0.000 0.839 44 D CB 0.119 40.896 40.800 -0.038 0.000 0.948 44 D HN 0.564 nan 8.370 nan 0.000 0.460 45 K N -0.377 119.920 120.400 -0.172 0.000 2.486 45 K HA -0.045 4.254 4.320 -0.035 0.000 0.194 45 K C 0.736 177.203 176.600 -0.221 0.000 1.033 45 K CA 0.674 56.799 56.287 -0.269 0.000 1.004 45 K CB -0.004 32.209 32.500 -0.478 0.000 0.798 45 K HN 0.071 nan 8.250 nan 0.000 0.495 46 F N 1.817 121.776 119.950 0.015 0.000 2.746 46 F HA 0.246 4.751 4.527 -0.037 0.000 0.320 46 F C 1.358 176.942 175.800 -0.361 0.000 1.097 46 F CA -0.736 57.111 58.000 -0.256 0.000 1.195 46 F CB 0.538 39.265 39.000 -0.454 0.000 1.056 46 F HN -0.008 nan 8.300 nan 0.000 0.562 47 K N 0.457 120.849 120.400 -0.014 0.000 2.442 47 K HA -0.158 4.142 4.320 -0.035 0.000 0.198 47 K C 1.329 177.908 176.600 -0.034 0.000 1.042 47 K CA 1.789 58.050 56.287 -0.042 0.000 0.958 47 K CB -0.859 31.648 32.500 0.011 0.000 0.766 47 K HN 0.460 nan 8.250 nan 0.000 0.474 48 H N 0.366 119.447 119.070 0.017 0.000 2.502 48 H HA 0.148 4.683 4.556 -0.034 0.000 0.283 48 H C 0.437 175.774 175.328 0.015 0.000 1.015 48 H CA -0.038 56.020 56.048 0.016 0.000 1.298 48 H CB -0.276 29.500 29.762 0.023 0.000 1.411 48 H HN 0.014 nan 8.280 nan 0.000 0.556 49 L N 2.194 123.066 121.223 -0.585 0.000 2.623 49 L HA 0.050 4.370 4.340 -0.035 0.000 0.281 49 L C 0.630 177.409 176.870 -0.152 0.000 1.150 49 L CA -0.261 54.363 54.840 -0.360 0.000 0.965 49 L CB 0.498 42.323 42.059 -0.390 0.000 1.303 49 L HN 0.248 nan 8.230 nan 0.000 0.467 50 K N 0.883 121.246 120.400 -0.061 0.000 2.305 50 K HA 0.078 4.378 4.320 -0.035 0.000 0.199 50 K C 0.887 177.468 176.600 -0.032 0.000 1.047 50 K CA 0.434 56.701 56.287 -0.033 0.000 0.976 50 K CB 0.077 32.576 32.500 -0.002 0.000 0.765 50 K HN 0.680 nan 8.250 nan 0.000 0.474 51 T N -3.288 111.247 114.554 -0.031 0.000 2.901 51 T HA 0.286 4.615 4.350 -0.035 0.000 0.293 51 T C 0.932 175.615 174.700 -0.029 0.000 1.084 51 T CA -0.849 61.237 62.100 -0.024 0.000 1.008 51 T CB 2.489 71.349 68.868 -0.013 0.000 1.170 51 T HN 0.034 nan 8.240 nan 0.000 0.509 52 E N 0.520 120.705 120.200 -0.025 0.000 2.153 52 E HA -0.099 4.231 4.350 -0.035 0.000 0.194 52 E C 2.158 178.743 176.600 -0.025 0.000 0.988 52 E CA 1.232 57.617 56.400 -0.026 0.000 0.811 52 E CB -0.469 29.215 29.700 -0.028 0.000 0.746 52 E HN 0.759 nan 8.360 nan 0.000 0.466 53 A N 1.191 123.999 122.820 -0.019 0.000 1.883 53 A HA -0.251 4.049 4.320 -0.035 0.000 0.217 53 A C 1.962 179.542 177.584 -0.007 0.000 1.186 53 A CA 1.784 53.814 52.037 -0.013 0.000 0.624 53 A CB -0.574 18.422 19.000 -0.007 0.000 0.822 53 A HN 0.343 nan 8.150 nan 0.000 0.444 54 E N -0.723 119.476 120.200 -0.002 0.000 2.077 54 E HA -0.195 4.134 4.350 -0.035 0.000 0.193 54 E C 2.146 178.745 176.600 -0.002 0.000 0.989 54 E CA 1.504 57.912 56.400 0.014 0.000 0.800 54 E CB -0.272 29.441 29.700 0.022 0.000 0.746 54 E HN 0.669 nan 8.360 nan 0.000 0.452 55 M N 0.417 119.996 119.600 -0.035 0.000 2.067 55 M HA -0.193 4.266 4.480 -0.035 0.000 0.260 55 M C 2.377 178.645 176.300 -0.053 0.000 1.069 55 M CA 1.358 56.622 55.300 -0.060 0.000 1.117 55 M CB -0.241 32.331 32.600 -0.046 0.000 1.334 55 M HN -0.135 nan 8.290 nan 0.000 0.407 56 K N 0.718 121.094 120.400 -0.041 0.000 2.152 56 K HA -0.092 4.207 4.320 -0.035 0.000 0.206 56 K C 1.537 178.124 176.600 -0.023 0.000 1.048 56 K CA 1.675 57.939 56.287 -0.039 0.000 0.933 56 K CB -0.267 32.213 32.500 -0.035 0.000 0.721 56 K HN 0.344 nan 8.250 nan 0.000 0.447 57 A N -0.565 122.252 122.820 -0.005 0.000 2.275 57 A HA 0.135 4.435 4.320 -0.035 0.000 0.212 57 A C 0.635 178.237 177.584 0.031 0.000 1.201 57 A CA 0.139 52.183 52.037 0.012 0.000 0.843 57 A CB -0.064 18.946 19.000 0.018 0.000 0.873 57 A HN 0.192 nan 8.150 nan 0.000 0.492 58 S N 0.531 116.250 115.700 0.032 0.000 2.416 58 S HA 0.207 4.657 4.470 -0.035 0.000 0.287 58 S C 0.777 175.415 174.600 0.063 0.000 1.139 58 S CA -0.492 57.752 58.200 0.073 0.000 1.058 58 S CB 0.270 63.519 63.200 0.082 0.000 0.967 58 S HN 0.393 nan 8.310 nan 0.000 0.495 59 E N 3.652 123.900 120.200 0.081 0.000 2.208 59 E HA -0.091 4.239 4.350 -0.035 0.000 0.193 59 E C 1.145 177.815 176.600 0.117 0.000 0.988 59 E CA 0.783 57.228 56.400 0.075 0.000 0.828 59 E CB -0.119 29.619 29.700 0.063 0.000 0.763 59 E HN 0.810 nan 8.360 nan 0.000 0.478 60 D N 0.583 121.089 120.400 0.178 0.000 2.183 60 D HA -0.079 4.541 4.640 -0.035 0.000 0.203 60 D C 2.029 178.554 176.300 0.375 0.000 0.969 60 D CA 0.317 54.481 54.000 0.273 0.000 0.842 60 D CB 0.055 41.046 40.800 0.318 0.000 0.957 60 D HN 0.094 nan 8.370 nan 0.000 0.484 61 L N 0.266 121.614 121.223 0.209 0.000 2.056 61 L HA -0.125 4.195 4.340 -0.035 0.000 0.207 61 L C 2.287 179.152 176.870 -0.008 0.000 1.078 61 L CA 1.352 56.109 54.840 -0.139 0.000 0.749 61 L CB -0.312 41.493 42.059 -0.423 0.000 0.901 61 L HN -0.037 nan 8.230 nan 0.000 0.433 62 K N 0.283 120.694 120.400 0.019 0.000 2.057 62 K HA -0.283 4.016 4.320 -0.035 0.000 0.207 62 K C 2.249 178.890 176.600 0.067 0.000 1.049 62 K CA 1.814 58.112 56.287 0.019 0.000 0.931 62 K CB -0.136 32.370 32.500 0.011 0.000 0.714 62 K HN 0.254 nan 8.250 nan 0.000 0.440 63 K N -0.127 120.344 120.400 0.119 0.000 2.009 63 K HA -0.273 4.026 4.320 -0.035 0.000 0.210 63 K C 2.219 178.929 176.600 0.183 0.000 1.049 63 K CA 2.087 58.458 56.287 0.141 0.000 0.929 63 K CB -0.336 32.261 32.500 0.162 0.000 0.714 63 K HN 0.279 nan 8.250 nan 0.000 0.440 64 H N -0.358 118.826 119.070 0.190 0.000 2.352 64 H HA -0.041 4.493 4.556 -0.037 0.000 0.299 64 H C 1.849 177.265 175.328 0.146 0.000 1.097 64 H CA 2.122 58.309 56.048 0.231 0.000 1.311 64 H CB -0.626 29.391 29.762 0.425 0.000 1.377 64 H HN 0.418 nan 8.280 nan 0.000 0.504 65 G N -1.046 107.778 108.800 0.041 0.000 2.476 65 G HA2 -0.324 3.615 3.960 -0.035 0.000 0.218 65 G HA3 -0.324 3.615 3.960 -0.035 0.000 0.218 65 G C 1.803 176.682 174.900 -0.035 0.000 1.164 65 G CA 1.495 46.573 45.100 -0.037 0.000 0.768 65 G HN 0.476 nan 8.290 nan 0.000 0.560 66 T N 0.761 115.314 114.554 -0.002 0.000 2.684 66 T HA -0.147 4.183 4.350 -0.035 0.000 0.267 66 T C 2.526 177.231 174.700 0.008 0.000 1.036 66 T CA 1.371 63.478 62.100 0.011 0.000 1.148 66 T CB -0.391 68.494 68.868 0.028 0.000 0.863 66 T HN 0.061 nan 8.240 nan 0.000 0.436 67 V N 1.128 121.034 119.914 -0.012 0.000 2.287 67 V HA -0.174 3.925 4.120 -0.035 0.000 0.248 67 V C 2.663 178.736 176.094 -0.035 0.000 1.053 67 V CA 1.484 63.776 62.300 -0.013 0.000 1.027 67 V CB -0.735 31.087 31.823 -0.002 0.000 0.646 67 V HN 0.320 nan 8.190 nan 0.000 0.447 68 V N -0.391 119.447 119.914 -0.128 0.000 2.261 68 V HA -0.252 3.847 4.120 -0.035 0.000 0.246 68 V C 2.248 178.357 176.094 0.025 0.000 1.047 68 V CA 2.072 64.335 62.300 -0.062 0.000 1.015 68 V CB -0.495 31.271 31.823 -0.095 0.000 0.642 68 V HN 0.438 nan 8.190 nan 0.000 0.446 69 L N -0.569 120.689 121.223 0.058 0.000 2.217 69 L HA -0.106 4.214 4.340 -0.035 0.000 0.211 69 L C 2.580 179.604 176.870 0.256 0.000 1.107 69 L CA 1.471 56.424 54.840 0.189 0.000 0.783 69 L CB -0.882 41.256 42.059 0.131 0.000 0.919 69 L HN 0.380 nan 8.230 nan 0.000 0.442 70 T N 0.180 114.818 114.554 0.141 0.000 2.746 70 T HA -0.159 4.170 4.350 -0.035 0.000 0.267 70 T C 2.031 176.777 174.700 0.078 0.000 1.039 70 T CA 1.376 63.553 62.100 0.129 0.000 1.142 70 T CB -0.124 68.793 68.868 0.080 0.000 0.866 70 T HN 0.441 nan 8.240 nan 0.000 0.444 71 A N 1.227 124.075 122.820 0.048 0.000 1.898 71 A HA 0.029 4.328 4.320 -0.035 0.000 0.216 71 A C 2.228 179.777 177.584 -0.059 0.000 1.181 71 A CA 1.143 53.191 52.037 0.017 0.000 0.620 71 A CB -0.790 18.238 19.000 0.046 0.000 0.819 71 A HN 0.394 nan 8.150 nan 0.000 0.442 72 L N 0.274 121.431 121.223 -0.111 0.000 2.046 72 L HA -0.038 4.281 4.340 -0.035 0.000 0.208 72 L C 2.389 178.965 176.870 -0.492 0.000 1.077 72 L CA 2.365 57.006 54.840 -0.333 0.000 0.747 72 L CB -1.143 40.717 42.059 -0.332 0.000 0.896 72 L HN 0.305 nan 8.230 nan 0.000 0.432 73 G N -1.144 107.419 108.800 -0.395 0.000 2.418 73 G HA2 -0.221 3.718 3.960 -0.035 0.000 0.217 73 G HA3 -0.221 3.718 3.960 -0.035 0.000 0.217 73 G C 1.527 176.219 174.900 -0.346 0.000 1.158 73 G CA 0.625 45.358 45.100 -0.612 0.000 0.771 73 G HN 0.607 nan 8.290 nan 0.000 0.545 74 G N 1.097 109.809 108.800 -0.146 0.000 2.446 74 G HA2 -0.201 3.739 3.960 -0.035 0.000 0.217 74 G HA3 -0.201 3.739 3.960 -0.035 0.000 0.217 74 G C 1.784 176.616 174.900 -0.113 0.000 1.168 74 G CA 0.900 45.945 45.100 -0.090 0.000 0.771 74 G HN 0.441 nan 8.290 nan 0.000 0.551 75 I N 0.438 120.934 120.570 -0.123 0.000 2.127 75 I HA -0.184 3.965 4.170 -0.035 0.000 0.241 75 I C 2.762 178.822 176.117 -0.095 0.000 1.075 75 I CA 0.879 62.139 61.300 -0.067 0.000 1.334 75 I CB -0.273 37.691 38.000 -0.059 0.000 1.040 75 I HN 0.128 nan 8.210 nan 0.000 0.405 76 L N 0.349 121.421 121.223 -0.252 0.000 2.079 76 L HA -0.227 4.093 4.340 -0.035 0.000 0.210 76 L C 2.354 179.070 176.870 -0.257 0.000 1.081 76 L CA 1.483 56.185 54.840 -0.229 0.000 0.752 76 L CB -0.589 41.196 42.059 -0.457 0.000 0.896 76 L HN 0.189 nan 8.230 nan 0.000 0.433 77 K N -0.286 119.961 120.400 -0.256 0.000 2.442 77 K HA -0.092 4.207 4.320 -0.035 0.000 0.198 77 K C 1.695 178.157 176.600 -0.230 0.000 1.042 77 K CA 0.498 56.661 56.287 -0.206 0.000 0.958 77 K CB 0.099 32.517 32.500 -0.137 0.000 0.766 77 K HN 0.102 nan 8.250 nan 0.000 0.474 78 K N 0.872 121.137 120.400 -0.226 0.000 2.418 78 K HA 0.016 4.316 4.320 -0.035 0.000 0.195 78 K C -0.037 176.325 176.600 -0.396 0.000 1.035 78 K CA 0.349 56.513 56.287 -0.206 0.000 1.003 78 K CB 0.130 32.586 32.500 -0.073 0.000 0.793 78 K HN 0.084 nan 8.250 nan 0.000 0.494 79 K N 0.124 120.039 120.400 -0.808 0.000 3.257 79 K HA -0.250 4.050 4.320 -0.035 0.000 0.270 79 K C 0.666 176.568 176.600 -1.165 0.000 0.984 79 K CA 0.309 55.484 56.287 -1.854 0.000 0.739 79 K CB -1.994 29.581 32.500 -1.542 0.000 1.351 79 K HN 0.507 nan 8.250 nan 0.000 0.463 80 G N -0.287 108.103 108.800 -0.683 0.000 2.253 80 G HA2 -0.329 3.611 3.960 -0.035 0.000 0.251 80 G HA3 -0.329 3.611 3.960 -0.035 0.000 0.251 80 G C -0.045 174.309 174.900 -0.911 0.000 0.998 80 G CA 0.535 45.269 45.100 -0.610 0.000 0.621 80 G HN 0.623 nan 8.290 nan 0.000 0.524 81 H N 1.064 119.868 119.070 -0.444 0.000 2.640 81 H HA 0.453 4.990 4.556 -0.031 0.000 0.220 81 H C 1.318 176.545 175.328 -0.167 0.000 1.852 81 H CA 0.487 56.369 56.048 -0.277 0.000 1.275 81 H CB -0.493 29.151 29.762 -0.197 0.000 1.675 81 H HN 0.788 nan 8.280 nan 0.000 0.523 82 H N -0.953 118.115 119.070 -0.004 0.000 2.662 82 H HA 0.126 4.661 4.556 -0.035 0.000 0.268 82 H C 1.246 176.579 175.328 0.009 0.000 1.152 82 H CA -0.047 56.001 56.048 0.001 0.000 1.072 82 H CB 0.615 30.379 29.762 0.003 0.000 1.660 82 H HN 0.332 nan 8.280 nan 0.000 0.584 83 E N 2.769 123.101 120.200 0.220 0.000 2.086 83 E HA -0.216 4.113 4.350 -0.035 0.000 0.200 83 E C 2.328 178.981 176.600 0.088 0.000 1.012 83 E CA 2.278 58.766 56.400 0.146 0.000 0.812 83 E CB -0.300 29.450 29.700 0.084 0.000 0.743 83 E HN 0.532 nan 8.360 nan 0.000 0.453 84 A N -0.048 122.816 122.820 0.073 0.000 1.933 84 A HA -0.165 4.134 4.320 -0.035 0.000 0.218 84 A C 2.045 179.657 177.584 0.046 0.000 1.175 84 A CA 1.823 53.889 52.037 0.048 0.000 0.628 84 A CB -0.553 18.470 19.000 0.038 0.000 0.814 84 A HN 0.310 nan 8.150 nan 0.000 0.444 85 E N -0.578 119.658 120.200 0.060 0.000 2.076 85 E HA -0.002 4.327 4.350 -0.035 0.000 0.190 85 E C 1.925 178.541 176.600 0.028 0.000 0.979 85 E CA 0.868 57.297 56.400 0.048 0.000 0.807 85 E CB -0.247 29.487 29.700 0.057 0.000 0.761 85 E HN 0.585 nan 8.360 nan 0.000 0.454 86 L N 0.634 121.856 121.223 -0.002 0.000 2.131 86 L HA -0.059 4.261 4.340 -0.035 0.000 0.206 86 L C 2.211 179.049 176.870 -0.053 0.000 1.087 86 L CA 1.207 55.998 54.840 -0.083 0.000 0.767 86 L CB -0.053 41.859 42.059 -0.246 0.000 0.917 86 L HN -0.002 nan 8.230 nan 0.000 0.441 87 K N 0.225 120.618 120.400 -0.011 0.000 2.015 87 K HA -0.187 4.112 4.320 -0.035 0.000 0.216 87 K C -0.601 176.007 176.600 0.013 0.000 1.052 87 K CA 2.187 58.475 56.287 0.001 0.000 0.937 87 K CB -1.081 31.428 32.500 0.015 0.000 0.719 87 K HN 0.307 nan 8.250 nan 0.000 0.446 88 P HA -0.175 nan 4.420 nan 0.000 0.217 88 P C 1.547 178.891 177.300 0.074 0.000 1.150 88 P CA 1.356 64.481 63.100 0.040 0.000 0.832 88 P CB -0.051 31.677 31.700 0.046 0.000 0.787 89 L N -0.420 120.846 121.223 0.071 0.000 2.017 89 L HA -0.147 4.173 4.340 -0.035 0.000 0.208 89 L C 2.838 179.759 176.870 0.085 0.000 1.073 89 L CA 1.648 56.543 54.840 0.092 0.000 0.745 89 L CB -1.296 40.761 42.059 -0.004 0.000 0.894 89 L HN -0.051 nan 8.230 nan 0.000 0.432 90 A N -0.303 122.522 122.820 0.008 0.000 1.903 90 A HA -0.311 3.988 4.320 -0.035 0.000 0.219 90 A C 2.184 179.863 177.584 0.157 0.000 1.191 90 A CA 2.062 54.155 52.037 0.094 0.000 0.638 90 A CB -0.627 18.388 19.000 0.026 0.000 0.823 90 A HN 0.524 nan 8.150 nan 0.000 0.451 91 Q N -0.325 119.513 119.800 0.062 0.000 2.079 91 Q HA -0.136 4.184 4.340 -0.035 0.000 0.200 91 Q C 2.541 178.495 176.000 -0.077 0.000 0.974 91 Q CA 1.896 57.689 55.803 -0.017 0.000 0.840 91 Q CB -0.287 28.438 28.738 -0.022 0.000 0.898 91 Q HN 0.879 nan 8.270 nan 0.000 0.430 92 S N -0.083 115.610 115.700 -0.011 0.000 2.383 92 S HA -0.176 4.274 4.470 -0.035 0.000 0.227 92 S C 1.541 175.976 174.600 -0.275 0.000 1.026 92 S CA 1.226 59.323 58.200 -0.172 0.000 0.981 92 S CB -0.370 62.786 63.200 -0.074 0.000 0.818 92 S HN 0.397 nan 8.310 nan 0.000 0.472 93 H N 1.691 120.719 119.070 -0.069 0.000 2.428 93 H HA 0.423 4.958 4.556 -0.036 0.000 0.296 93 H C 2.443 177.590 175.328 -0.301 0.000 1.062 93 H CA 1.103 57.171 56.048 0.033 0.000 1.350 93 H CB -0.548 29.357 29.762 0.238 0.000 1.403 93 H HN 0.574 nan 8.280 nan 0.000 0.533 94 A N -0.310 122.214 122.820 -0.493 0.000 1.855 94 A HA -0.102 4.198 4.320 -0.035 0.000 0.213 94 A C 2.289 179.206 177.584 -1.111 0.000 1.195 94 A CA 1.903 53.057 52.037 -1.472 0.000 0.610 94 A CB -0.654 17.539 19.000 -1.345 0.000 0.837 94 A HN 0.400 nan 8.150 nan 0.000 0.444 95 T N -1.016 113.182 114.554 -0.593 0.000 2.976 95 T HA 0.026 4.355 4.350 -0.035 0.000 0.257 95 T C 1.979 176.474 174.700 -0.341 0.000 1.051 95 T CA 1.373 63.232 62.100 -0.401 0.000 1.141 95 T CB 0.044 68.757 68.868 -0.259 0.000 0.881 95 T HN 0.466 nan 8.240 nan 0.000 0.461 96 K N -0.108 120.046 120.400 -0.409 0.000 2.108 96 K HA 0.002 4.302 4.320 -0.035 0.000 0.204 96 K C 2.104 178.495 176.600 -0.348 0.000 1.036 96 K CA 0.511 56.553 56.287 -0.409 0.000 0.965 96 K CB 0.102 32.259 32.500 -0.571 0.000 0.804 96 K HN 0.273 nan 8.250 nan 0.000 0.454 97 H N 1.487 120.402 119.070 -0.258 0.000 2.512 97 H HA 0.103 4.636 4.556 -0.038 0.000 0.279 97 H C -0.042 175.170 175.328 -0.194 0.000 0.999 97 H CA 0.613 56.504 56.048 -0.261 0.000 1.283 97 H CB 0.317 29.846 29.762 -0.388 0.000 1.421 97 H HN 0.128 nan 8.280 nan 0.000 0.554 98 K N 0.536 120.830 120.400 -0.177 0.000 3.244 98 K HA -0.141 4.158 4.320 -0.035 0.000 0.270 98 K C -0.594 176.087 176.600 0.136 0.000 1.016 98 K CA 0.272 56.507 56.287 -0.087 0.000 0.754 98 K CB -2.118 30.416 32.500 0.058 0.000 1.326 98 K HN 0.235 nan 8.250 nan 0.000 0.465 99 I N 2.329 122.972 120.570 0.121 0.000 2.291 99 I HA 0.163 4.312 4.170 -0.035 0.000 0.290 99 I C -1.515 174.804 176.117 0.335 0.000 1.050 99 I CA -2.809 58.625 61.300 0.222 0.000 1.245 99 I CB 0.208 38.432 38.000 0.374 0.000 1.405 99 I HN -0.026 nan 8.210 nan 0.000 0.478 100 P HA 0.075 nan 4.420 nan 0.000 0.269 100 P C 1.249 178.593 177.300 0.073 0.000 1.215 100 P CA -0.217 62.856 63.100 -0.044 0.000 0.780 100 P CB 1.521 32.972 31.700 -0.415 0.000 0.898 101 I N 1.870 122.541 120.570 0.168 0.000 2.335 101 I HA -0.289 3.860 4.170 -0.035 0.000 0.251 101 I C 2.293 178.358 176.117 -0.088 0.000 1.129 101 I CA 1.830 63.138 61.300 0.014 0.000 1.402 101 I CB -0.403 37.559 38.000 -0.064 0.000 1.069 101 I HN 0.275 nan 8.210 nan 0.000 0.424 102 K N -0.024 120.278 120.400 -0.164 0.000 2.089 102 K HA -0.258 4.041 4.320 -0.035 0.000 0.210 102 K C 1.917 178.183 176.600 -0.557 0.000 1.048 102 K CA 1.964 58.033 56.287 -0.363 0.000 0.926 102 K CB -0.486 31.805 32.500 -0.348 0.000 0.714 102 K HN 0.380 nan 8.250 nan 0.000 0.448 103 Y N 0.335 120.383 120.300 -0.421 0.000 2.293 103 Y HA -0.047 4.487 4.550 -0.027 0.000 0.291 103 Y C 1.868 177.766 175.900 -0.004 0.000 1.137 103 Y CA 0.689 58.680 58.100 -0.181 0.000 1.202 103 Y CB -0.469 38.080 38.460 0.149 0.000 0.990 103 Y HN 0.010 nan 8.280 nan 0.000 0.537 104 L N -0.385 120.931 121.223 0.156 0.000 2.093 104 L HA -0.163 4.156 4.340 -0.035 0.000 0.208 104 L C 2.441 179.374 176.870 0.104 0.000 1.085 104 L CA 1.425 56.354 54.840 0.148 0.000 0.755 104 L CB -0.506 41.593 42.059 0.067 0.000 0.904 104 L HN 0.166 nan 8.230 nan 0.000 0.435 105 E N 0.498 120.693 120.200 -0.008 0.000 2.038 105 E HA -0.243 4.086 4.350 -0.035 0.000 0.195 105 E C 2.232 178.911 176.600 0.132 0.000 1.000 105 E CA 1.559 57.966 56.400 0.012 0.000 0.803 105 E CB -0.044 29.603 29.700 -0.089 0.000 0.750 105 E HN 0.289 nan 8.360 nan 0.000 0.448 106 F N 1.050 121.007 119.950 0.012 0.000 2.065 106 F HA -0.209 4.315 4.527 -0.005 0.000 0.298 106 F C 2.477 178.293 175.800 0.026 0.000 1.112 106 F CA 1.001 58.941 58.000 -0.100 0.000 1.212 106 F CB -0.917 37.864 39.000 -0.366 0.000 0.975 106 F HN 0.148 nan 8.300 nan 0.000 0.476 107 I N -0.925 119.809 120.570 0.273 0.000 2.546 107 I HA -0.240 3.909 4.170 -0.035 0.000 0.255 107 I C 2.231 178.452 176.117 0.173 0.000 1.163 107 I CA 0.770 62.192 61.300 0.204 0.000 1.457 107 I CB -0.221 37.904 38.000 0.208 0.000 1.092 107 I HN 0.021 nan 8.210 nan 0.000 0.434 108 S N 0.809 116.616 115.700 0.179 0.000 2.359 108 S HA -0.224 4.225 4.470 -0.035 0.000 0.224 108 S C 1.545 176.247 174.600 0.170 0.000 1.035 108 S CA 1.745 60.041 58.200 0.159 0.000 1.018 108 S CB -0.402 62.890 63.200 0.154 0.000 0.876 108 S HN 0.505 nan 8.310 nan 0.000 0.448 109 D N 1.682 122.196 120.400 0.189 0.000 2.117 109 D HA -0.023 4.596 4.640 -0.035 0.000 0.197 109 D C 2.174 178.601 176.300 0.211 0.000 0.987 109 D CA 1.265 55.386 54.000 0.202 0.000 0.829 109 D CB -0.578 40.352 40.800 0.215 0.000 0.961 109 D HN 0.378 nan 8.370 nan 0.000 0.460 110 A N 0.716 123.650 122.820 0.190 0.000 1.908 110 A HA -0.177 4.123 4.320 -0.035 0.000 0.218 110 A C 2.394 180.080 177.584 0.171 0.000 1.181 110 A CA 1.089 53.228 52.037 0.169 0.000 0.627 110 A CB -0.772 18.296 19.000 0.113 0.000 0.818 110 A HN 0.223 nan 8.150 nan 0.000 0.445 111 I N -0.107 120.548 120.570 0.142 0.000 2.179 111 I HA -0.231 3.918 4.170 -0.035 0.000 0.242 111 I C 2.181 178.364 176.117 0.110 0.000 1.088 111 I CA 0.854 62.221 61.300 0.110 0.000 1.357 111 I CB -0.292 37.775 38.000 0.112 0.000 1.051 111 I HN 0.250 nan 8.210 nan 0.000 0.409 112 I N 0.443 121.125 120.570 0.186 0.000 2.163 112 I HA -0.329 3.820 4.170 -0.035 0.000 0.243 112 I C 2.639 178.943 176.117 0.311 0.000 1.085 112 I CA 1.939 63.408 61.300 0.281 0.000 1.347 112 I CB -1.671 36.527 38.000 0.330 0.000 1.044 112 I HN 0.360 nan 8.210 nan 0.000 0.408 113 H N 1.184 120.379 119.070 0.210 0.000 2.290 113 H HA -0.120 4.415 4.556 -0.035 0.000 0.298 113 H C 2.172 177.583 175.328 0.138 0.000 1.087 113 H CA 2.187 58.350 56.048 0.191 0.000 1.291 113 H CB -0.251 29.580 29.762 0.115 0.000 1.369 113 H HN 0.026 nan 8.280 nan 0.000 0.492 114 V N 0.710 120.620 119.914 -0.007 0.000 2.392 114 V HA -0.260 3.839 4.120 -0.035 0.000 0.249 114 V C 2.752 178.776 176.094 -0.117 0.000 1.059 114 V CA 1.867 64.110 62.300 -0.095 0.000 1.051 114 V CB -0.691 31.127 31.823 -0.009 0.000 0.658 114 V HN 0.401 nan 8.190 nan 0.000 0.455 115 L N -1.088 120.063 121.223 -0.119 0.000 2.017 115 L HA -0.187 4.132 4.340 -0.035 0.000 0.208 115 L C 2.693 179.493 176.870 -0.116 0.000 1.073 115 L CA 1.611 56.302 54.840 -0.248 0.000 0.745 115 L CB -0.852 40.633 42.059 -0.957 0.000 0.894 115 L HN 0.396 nan 8.230 nan 0.000 0.432 116 H N -1.336 117.777 119.070 0.071 0.000 2.353 116 H HA -0.154 4.381 4.556 -0.036 0.000 0.300 116 H C 2.608 177.905 175.328 -0.051 0.000 1.090 116 H CA 1.787 57.911 56.048 0.127 0.000 1.327 116 H CB -0.117 29.724 29.762 0.133 0.000 1.383 116 H HN 0.260 nan 8.280 nan 0.000 0.508 117 S N 0.289 115.924 115.700 -0.109 0.000 2.368 117 S HA -0.097 4.352 4.470 -0.035 0.000 0.224 117 S C 1.915 176.403 174.600 -0.187 0.000 1.029 117 S CA 1.154 59.237 58.200 -0.196 0.000 0.988 117 S CB 0.122 63.113 63.200 -0.347 0.000 0.838 117 S HN 0.376 nan 8.310 nan 0.000 0.462 118 K N -0.514 119.723 120.400 -0.272 0.000 2.314 118 K HA 0.086 4.385 4.320 -0.035 0.000 0.198 118 K C 0.154 176.332 176.600 -0.704 0.000 1.045 118 K CA 0.597 56.572 56.287 -0.520 0.000 0.988 118 K CB 0.080 32.142 32.500 -0.730 0.000 0.783 118 K HN 0.505 nan 8.250 nan 0.000 0.484 119 H N 0.638 119.676 119.070 -0.054 0.000 2.624 119 H HA 0.189 4.724 4.556 -0.035 0.000 0.233 119 H C -2.619 172.746 175.328 0.061 0.000 1.376 119 H CA -1.979 54.064 56.048 -0.008 0.000 1.137 119 H CB 0.277 30.020 29.762 -0.032 0.000 1.867 119 H HN 0.049 nan 8.280 nan 0.000 0.547 120 P HA 0.031 nan 4.420 nan 0.000 0.267 120 P C 1.195 178.576 177.300 0.134 0.000 1.209 120 P CA 1.113 64.295 63.100 0.136 0.000 0.763 120 P CB 0.981 32.716 31.700 0.058 0.000 0.816 121 G N 3.064 111.966 108.800 0.169 0.000 2.184 121 G HA2 -0.260 3.679 3.960 -0.035 0.000 0.264 121 G HA3 -0.260 3.679 3.960 -0.035 0.000 0.264 121 G C 0.450 175.426 174.900 0.127 0.000 0.975 121 G CA 0.498 45.671 45.100 0.123 0.000 0.642 121 G HN 0.583 nan 8.290 nan 0.000 0.536 122 D N -1.250 119.254 120.400 0.173 0.000 2.535 122 D HA 0.368 4.987 4.640 -0.035 0.000 0.229 122 D C -0.275 176.146 176.300 0.203 0.000 1.238 122 D CA -0.520 53.571 54.000 0.152 0.000 0.824 122 D CB -0.019 40.865 40.800 0.139 0.000 1.045 122 D HN 0.156 nan 8.370 nan 0.000 0.500 123 F N 0.802 120.762 119.950 0.017 0.000 2.691 123 F HA 0.616 5.121 4.527 -0.037 0.000 0.371 123 F C 0.311 176.116 175.800 0.008 0.000 1.159 123 F CA -1.158 56.798 58.000 -0.072 0.000 1.174 123 F CB 0.482 39.326 39.000 -0.261 0.000 1.419 123 F HN -0.096 nan 8.300 nan 0.000 0.514 124 G N 2.166 110.955 108.800 -0.019 0.000 2.636 124 G HA2 0.380 4.320 3.960 -0.035 0.000 0.246 124 G HA3 0.380 4.320 3.960 -0.035 0.000 0.246 124 G C 0.876 175.654 174.900 -0.202 0.000 1.216 124 G CA -0.070 44.986 45.100 -0.073 0.000 0.854 124 G HN 0.898 nan 8.290 nan 0.000 0.572 125 A N 0.596 123.343 122.820 -0.122 0.000 1.892 125 A HA -0.168 4.132 4.320 -0.035 0.000 0.218 125 A C 2.128 179.628 177.584 -0.139 0.000 1.188 125 A CA 2.455 54.415 52.037 -0.129 0.000 0.631 125 A CB -0.588 18.370 19.000 -0.071 0.000 0.822 125 A HN 0.750 nan 8.150 nan 0.000 0.447 126 D N 0.421 120.764 120.400 -0.095 0.000 2.117 126 D HA -0.061 4.559 4.640 -0.035 0.000 0.197 126 D C 1.880 178.132 176.300 -0.079 0.000 0.987 126 D CA 1.733 55.690 54.000 -0.072 0.000 0.829 126 D CB -0.935 39.841 40.800 -0.040 0.000 0.961 126 D HN 0.414 nan 8.370 nan 0.000 0.460 127 A N 0.513 123.281 122.820 -0.086 0.000 1.877 127 A HA -0.259 4.040 4.320 -0.035 0.000 0.216 127 A C 2.334 179.876 177.584 -0.071 0.000 1.186 127 A CA 2.098 54.132 52.037 -0.005 0.000 0.620 127 A CB -1.013 18.062 19.000 0.126 0.000 0.822 127 A HN 0.384 nan 8.150 nan 0.000 0.443 128 Q N -0.648 118.833 119.800 -0.531 0.000 2.061 128 Q HA -0.145 4.175 4.340 -0.035 0.000 0.204 128 Q C 2.096 178.024 176.000 -0.121 0.000 0.984 128 Q CA 1.864 57.363 55.803 -0.506 0.000 0.846 128 Q CB -0.603 27.758 28.738 -0.629 0.000 0.902 128 Q HN 0.582 nan 8.270 nan 0.000 0.421 129 G N 0.254 108.985 108.800 -0.115 0.000 2.476 129 G HA2 -0.305 3.634 3.960 -0.035 0.000 0.218 129 G HA3 -0.305 3.634 3.960 -0.035 0.000 0.218 129 G C 1.427 176.290 174.900 -0.062 0.000 1.164 129 G CA 1.141 46.200 45.100 -0.068 0.000 0.768 129 G HN 0.527 nan 8.290 nan 0.000 0.560 130 A N 0.051 122.834 122.820 -0.062 0.000 1.872 130 A HA 0.095 4.394 4.320 -0.035 0.000 0.214 130 A C 2.334 179.876 177.584 -0.071 0.000 1.187 130 A CA 2.221 54.200 52.037 -0.098 0.000 0.614 130 A CB -0.413 18.539 19.000 -0.080 0.000 0.826 130 A HN 0.370 nan 8.150 nan 0.000 0.442 131 M N 0.329 119.957 119.600 0.047 0.000 2.108 131 M HA -0.122 4.337 4.480 -0.035 0.000 0.261 131 M C 1.975 178.318 176.300 0.072 0.000 1.066 131 M CA 2.511 57.875 55.300 0.106 0.000 1.107 131 M CB -1.145 31.617 32.600 0.270 0.000 1.356 131 M HN 0.389 nan 8.290 nan 0.000 0.406 132 T N 0.455 115.051 114.554 0.070 0.000 2.684 132 T HA -0.171 4.158 4.350 -0.035 0.000 0.267 132 T C 1.828 176.535 174.700 0.013 0.000 1.036 132 T CA 1.788 63.922 62.100 0.058 0.000 1.148 132 T CB -0.233 68.665 68.868 0.052 0.000 0.863 132 T HN 0.435 nan 8.240 nan 0.000 0.436 133 K N 0.941 121.314 120.400 -0.044 0.000 2.074 133 K HA -0.115 4.185 4.320 -0.035 0.000 0.209 133 K C 2.632 179.175 176.600 -0.095 0.000 1.048 133 K CA 1.397 57.630 56.287 -0.090 0.000 0.926 133 K CB -0.342 32.053 32.500 -0.175 0.000 0.713 133 K HN 0.314 nan 8.250 nan 0.000 0.444 134 A N 1.223 123.965 122.820 -0.130 0.000 1.877 134 A HA -0.129 4.170 4.320 -0.035 0.000 0.216 134 A C 2.122 179.755 177.584 0.082 0.000 1.186 134 A CA 1.227 53.222 52.037 -0.070 0.000 0.620 134 A CB -0.590 18.373 19.000 -0.061 0.000 0.822 134 A HN 0.172 nan 8.150 nan 0.000 0.443 135 L N -0.772 120.491 121.223 0.066 0.000 2.083 135 L HA -0.200 4.119 4.340 -0.035 0.000 0.209 135 L C 2.579 179.554 176.870 0.175 0.000 1.083 135 L CA 1.589 56.499 54.840 0.117 0.000 0.752 135 L CB -0.510 41.607 42.059 0.096 0.000 0.899 135 L HN 0.479 nan 8.230 nan 0.000 0.433 136 E N -0.183 120.079 120.200 0.103 0.000 2.107 136 E HA -0.231 4.098 4.350 -0.035 0.000 0.191 136 E C 2.088 178.735 176.600 0.078 0.000 0.982 136 E CA 0.806 57.251 56.400 0.076 0.000 0.809 136 E CB -0.084 29.638 29.700 0.037 0.000 0.756 136 E HN 0.245 nan 8.360 nan 0.000 0.459 137 L N 0.716 122.000 121.223 0.102 0.000 1.989 137 L HA -0.191 4.129 4.340 -0.035 0.000 0.211 137 L C 2.125 179.103 176.870 0.180 0.000 1.071 137 L CA 1.608 56.533 54.840 0.142 0.000 0.749 137 L CB -0.586 41.590 42.059 0.195 0.000 0.890 137 L HN 0.098 nan 8.230 nan 0.000 0.431 138 F N 0.503 120.482 119.950 0.049 0.000 2.043 138 F HA -0.316 4.208 4.527 -0.005 0.000 0.297 138 F C 2.782 178.521 175.800 -0.101 0.000 1.121 138 F CA 2.384 60.344 58.000 -0.067 0.000 1.199 138 F CB -0.478 38.480 39.000 -0.070 0.000 0.968 138 F HN 0.063 nan 8.300 nan 0.000 0.478 139 R N 0.115 120.570 120.500 -0.075 0.000 2.091 139 R HA -0.228 4.091 4.340 -0.035 0.000 0.238 139 R C 2.182 178.343 176.300 -0.233 0.000 1.136 139 R CA 1.874 57.846 56.100 -0.214 0.000 0.959 139 R CB -0.615 29.670 30.300 -0.025 0.000 0.856 139 R HN 0.407 nan 8.270 nan 0.000 0.437 140 N N 0.228 118.859 118.700 -0.115 0.000 2.188 140 N HA -0.137 4.582 4.740 -0.035 0.000 0.184 140 N C 0.986 176.428 175.510 -0.114 0.000 1.018 140 N CA 1.698 54.693 53.050 -0.091 0.000 0.858 140 N CB -0.039 38.431 38.487 -0.029 0.000 0.989 140 N HN 0.195 nan 8.380 nan 0.000 0.426 141 D N -0.093 120.238 120.400 -0.116 0.000 2.144 141 D HA -0.042 4.577 4.640 -0.035 0.000 0.200 141 D C 1.907 178.080 176.300 -0.211 0.000 0.978 141 D CA 0.592 54.531 54.000 -0.101 0.000 0.833 141 D CB -0.114 40.696 40.800 0.017 0.000 0.961 141 D HN 0.393 nan 8.370 nan 0.000 0.470 142 I N 1.096 121.429 120.570 -0.395 0.000 2.179 142 I HA -0.250 3.900 4.170 -0.035 0.000 0.242 142 I C 2.436 178.285 176.117 -0.446 0.000 1.088 142 I CA 0.989 61.992 61.300 -0.494 0.000 1.357 142 I CB -0.225 37.316 38.000 -0.765 0.000 1.051 142 I HN -0.072 nan 8.210 nan 0.000 0.409 143 A N 0.812 123.402 122.820 -0.383 0.000 1.940 143 A HA -0.189 4.111 4.320 -0.035 0.000 0.219 143 A C 2.549 180.094 177.584 -0.066 0.000 1.176 143 A CA 1.879 53.770 52.037 -0.243 0.000 0.631 143 A CB -0.790 18.113 19.000 -0.161 0.000 0.814 143 A HN 0.447 nan 8.150 nan 0.000 0.446 144 A N -0.147 122.634 122.820 -0.066 0.000 1.908 144 A HA -0.168 4.131 4.320 -0.035 0.000 0.218 144 A C 2.066 179.669 177.584 0.032 0.000 1.181 144 A CA 1.846 53.877 52.037 -0.010 0.000 0.627 144 A CB -0.349 18.641 19.000 -0.017 0.000 0.818 144 A HN 0.369 nan 8.150 nan 0.000 0.445 145 K N -1.042 119.375 120.400 0.028 0.000 2.148 145 K HA -0.102 4.197 4.320 -0.035 0.000 0.204 145 K C 1.771 178.503 176.600 0.221 0.000 1.050 145 K CA 1.139 57.480 56.287 0.091 0.000 0.942 145 K CB -0.633 31.907 32.500 0.067 0.000 0.724 145 K HN 0.604 nan 8.250 nan 0.000 0.446 146 Y N 1.727 122.036 120.300 0.015 0.000 2.181 146 Y HA -0.123 4.406 4.550 -0.035 0.000 0.288 146 Y C 2.472 178.416 175.900 0.073 0.000 1.146 146 Y CA 0.780 58.934 58.100 0.090 0.000 1.164 146 Y CB -0.438 38.103 38.460 0.135 0.000 0.982 146 Y HN 0.075 nan 8.280 nan 0.000 0.515 147 K N 0.584 121.100 120.400 0.194 0.000 2.057 147 K HA -0.230 4.070 4.320 -0.035 0.000 0.206 147 K C 2.133 178.777 176.600 0.074 0.000 1.050 147 K CA 1.564 57.912 56.287 0.102 0.000 0.935 147 K CB -0.179 32.357 32.500 0.060 0.000 0.715 147 K HN 0.355 nan 8.250 nan 0.000 0.439 148 E N 0.640 120.882 120.200 0.071 0.000 2.086 148 E HA -0.224 4.106 4.350 -0.035 0.000 0.200 148 E C 1.843 178.469 176.600 0.042 0.000 1.012 148 E CA 1.526 57.954 56.400 0.047 0.000 0.812 148 E CB -0.080 29.646 29.700 0.043 0.000 0.743 148 E HN 0.367 nan 8.360 nan 0.000 0.453 149 L N -0.679 120.578 121.223 0.057 0.000 2.478 149 L HA 0.118 4.437 4.340 -0.035 0.000 0.223 149 L C 1.504 178.403 176.870 0.047 0.000 1.140 149 L CA 0.413 55.274 54.840 0.035 0.000 0.842 149 L CB -0.037 42.024 42.059 0.005 0.000 0.953 149 L HN 0.434 nan 8.230 nan 0.000 0.452 150 G N 0.543 109.379 108.800 0.061 0.000 2.176 150 G HA2 -0.346 3.593 3.960 -0.035 0.000 0.252 150 G HA3 -0.346 3.593 3.960 -0.035 0.000 0.252 150 G C 0.006 174.937 174.900 0.052 0.000 1.024 150 G CA -0.094 45.031 45.100 0.041 0.000 0.755 150 G HN 0.237 nan 8.290 nan 0.000 0.507 151 F N 0.975 120.862 119.950 -0.104 0.000 2.411 151 F HA 0.635 5.128 4.527 -0.056 0.000 0.355 151 F C 0.623 176.346 175.800 -0.129 0.000 1.117 151 F CA -0.335 57.552 58.000 -0.189 0.000 1.139 151 F CB 0.933 39.685 39.000 -0.414 0.000 1.120 151 F HN 0.541 nan 8.300 nan 0.000 0.493 152 Q N 0.000 119.297 119.800 -0.839 0.000 2.315 152 Q HA 0.000 4.319 4.340 -0.035 0.000 0.214 152 Q CA 0.000 55.378 55.803 -0.708 0.000 1.022 152 Q CB 0.000 28.183 28.738 -0.924 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481