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 2d6c_1_B DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE Y 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.066 176.094 -0.047 0.000 1.182 1 V CA 0.000 62.307 62.300 0.011 0.000 1.235 1 V CB 0.000 31.838 31.823 0.025 0.000 1.184 2 L N 0.713 121.934 121.223 -0.003 0.000 2.469 2 L HA 0.814 5.153 4.340 -0.001 0.000 0.256 2 L C 0.067 176.965 176.870 0.047 0.000 1.006 2 L CA -0.144 54.598 54.840 -0.163 0.000 0.832 2 L CB 2.271 43.843 42.059 -0.811 0.000 1.421 2 L HN 0.919 nan 8.230 nan 0.000 0.410 3 S N -0.941 114.753 115.700 -0.009 0.000 2.707 3 S HA 0.406 4.875 4.470 -0.001 0.000 0.276 3 S C 0.796 175.545 174.600 0.249 0.000 1.179 3 S CA -0.142 58.121 58.200 0.106 0.000 0.992 3 S CB 1.482 64.702 63.200 0.033 0.000 1.030 3 S HN 0.668 nan 8.310 nan 0.000 0.554 4 E N 1.161 121.493 120.200 0.219 0.000 2.106 4 E HA 0.018 4.368 4.350 -0.001 0.000 0.192 4 E C 1.957 178.672 176.600 0.192 0.000 0.984 4 E CA 1.824 58.365 56.400 0.235 0.000 0.806 4 E CB -1.146 28.629 29.700 0.125 0.000 0.750 4 E HN 0.827 nan 8.360 nan 0.000 0.458 5 G N 0.410 109.271 108.800 0.103 0.000 2.421 5 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.216 5 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.216 5 G C 1.395 176.318 174.900 0.039 0.000 1.171 5 G CA 0.829 45.962 45.100 0.056 0.000 0.775 5 G HN 0.375 nan 8.290 nan 0.000 0.543 6 E N -0.585 119.606 120.200 -0.015 0.000 2.153 6 E HA -0.127 4.223 4.350 -0.001 0.000 0.194 6 E C 2.091 178.627 176.600 -0.106 0.000 0.988 6 E CA 0.617 56.948 56.400 -0.115 0.000 0.811 6 E CB -0.182 29.375 29.700 -0.237 0.000 0.746 6 E HN 0.735 nan 8.360 nan 0.000 0.466 7 W N 1.118 122.423 121.300 0.009 0.000 2.584 7 W HA -0.047 4.613 4.660 -0.001 0.000 0.264 7 W C 2.224 178.761 176.519 0.030 0.000 1.264 7 W CA 0.279 57.633 57.345 0.015 0.000 1.306 7 W CB 0.334 29.799 29.460 0.008 0.000 1.110 7 W HN 0.079 nan 8.180 nan 0.000 0.606 8 Q N -0.104 119.841 119.800 0.243 0.000 2.163 8 Q HA -0.077 4.263 4.340 -0.001 0.000 0.198 8 Q C 2.173 178.267 176.000 0.157 0.000 0.954 8 Q CA 0.914 56.818 55.803 0.167 0.000 0.851 8 Q CB -0.289 28.506 28.738 0.094 0.000 0.928 8 Q HN 0.362 nan 8.270 nan 0.000 0.459 9 L N -0.078 121.214 121.223 0.115 0.000 2.044 9 L HA -0.125 4.215 4.340 -0.001 0.000 0.205 9 L C 2.358 179.335 176.870 0.179 0.000 1.075 9 L CA 0.680 55.594 54.840 0.125 0.000 0.747 9 L CB -0.533 41.548 42.059 0.037 0.000 0.903 9 L HN 0.079 nan 8.230 nan 0.000 0.435 10 V N 0.622 120.615 119.914 0.131 0.000 2.324 10 V HA -0.312 3.807 4.120 -0.001 0.000 0.250 10 V C 2.400 178.651 176.094 0.261 0.000 1.060 10 V CA 1.804 64.198 62.300 0.157 0.000 1.042 10 V CB -0.400 31.465 31.823 0.070 0.000 0.650 10 V HN 0.374 nan 8.190 nan 0.000 0.450 11 L N -1.048 120.339 121.223 0.274 0.000 2.313 11 L HA -0.102 4.237 4.340 -0.001 0.000 0.214 11 L C 2.475 179.508 176.870 0.271 0.000 1.119 11 L CA 1.213 56.222 54.840 0.281 0.000 0.809 11 L CB -0.705 41.492 42.059 0.230 0.000 0.933 11 L HN 0.440 nan 8.230 nan 0.000 0.449 12 H N -0.040 119.115 119.070 0.142 0.000 2.326 12 H HA -0.160 4.396 4.556 -0.001 0.000 0.301 12 H C 2.130 177.505 175.328 0.078 0.000 1.081 12 H CA 1.989 58.090 56.048 0.089 0.000 1.334 12 H CB -0.076 29.721 29.762 0.059 0.000 1.385 12 H HN 0.058 nan 8.280 nan 0.000 0.504 13 V N 0.223 120.188 119.914 0.085 0.000 2.515 13 V HA -0.151 3.969 4.120 -0.001 0.000 0.250 13 V C 1.997 178.101 176.094 0.017 0.000 1.058 13 V CA 1.823 64.137 62.300 0.024 0.000 1.064 13 V CB -0.600 31.369 31.823 0.243 0.000 0.675 13 V HN 0.703 nan 8.190 nan 0.000 0.461 14 W N 0.148 121.431 121.300 -0.028 0.000 2.678 14 W HA 0.066 4.725 4.660 -0.001 0.000 0.256 14 W C 2.146 178.605 176.519 -0.100 0.000 1.280 14 W CA 0.969 58.288 57.345 -0.044 0.000 1.345 14 W CB -0.031 29.438 29.460 0.015 0.000 1.118 14 W HN 0.460 nan 8.180 nan 0.000 0.629 15 A N 0.937 123.746 122.820 -0.019 0.000 1.930 15 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 15 A C 1.863 179.303 177.584 -0.240 0.000 1.175 15 A CA 1.612 53.596 52.037 -0.088 0.000 0.627 15 A CB -0.539 18.426 19.000 -0.058 0.000 0.815 15 A HN 0.227 nan 8.150 nan 0.000 0.443 16 K N -0.451 119.748 120.400 -0.334 0.000 2.365 16 K HA 0.063 4.382 4.320 -0.001 0.000 0.199 16 K C 1.540 177.825 176.600 -0.525 0.000 1.045 16 K CA 0.823 56.881 56.287 -0.382 0.000 0.962 16 K CB -0.033 32.181 32.500 -0.477 0.000 0.759 16 K HN 0.301 nan 8.250 nan 0.000 0.469 17 V N 1.431 120.912 119.914 -0.722 0.000 2.488 17 V HA -0.158 3.961 4.120 -0.001 0.000 0.246 17 V C 1.305 176.897 176.094 -0.837 0.000 1.046 17 V CA 1.550 63.151 62.300 -1.164 0.000 1.053 17 V CB -0.232 30.725 31.823 -1.443 0.000 0.679 17 V HN 0.298 nan 8.190 nan 0.000 0.458 18 E N 0.149 120.011 120.200 -0.563 0.000 2.463 18 E HA 0.179 4.528 4.350 -0.001 0.000 0.191 18 E C 1.809 178.289 176.600 -0.200 0.000 1.083 18 E CA 0.527 56.746 56.400 -0.301 0.000 0.872 18 E CB 0.108 29.715 29.700 -0.155 0.000 0.966 18 E HN 0.593 nan 8.360 nan 0.000 0.491 19 A N 1.098 123.777 122.820 -0.235 0.000 1.997 19 A HA -0.022 4.297 4.320 -0.001 0.000 0.212 19 A C 0.861 178.391 177.584 -0.090 0.000 1.178 19 A CA 0.560 52.517 52.037 -0.133 0.000 0.698 19 A CB 0.460 19.386 19.000 -0.123 0.000 0.842 19 A HN 0.114 nan 8.150 nan 0.000 0.458 20 D N -0.776 119.554 120.400 -0.117 0.000 2.714 20 D HA 0.312 4.952 4.640 -0.001 0.000 0.264 20 D C 0.956 177.254 176.300 -0.003 0.000 1.231 20 D CA 0.310 54.309 54.000 -0.001 0.000 0.802 20 D CB 0.784 41.658 40.800 0.123 0.000 1.319 20 D HN 0.029 nan 8.370 nan 0.000 0.528 21 V N 0.828 120.692 119.914 -0.084 0.000 2.237 21 V HA -0.106 4.013 4.120 -0.001 0.000 0.245 21 V C 2.486 178.578 176.094 -0.002 0.000 1.046 21 V CA 1.617 63.864 62.300 -0.089 0.000 1.007 21 V CB -1.386 30.395 31.823 -0.070 0.000 0.638 21 V HN 0.382 nan 8.190 nan 0.000 0.445 22 A N 1.719 124.541 122.820 0.002 0.000 1.869 22 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 22 A C 2.486 180.073 177.584 0.005 0.000 1.203 22 A CA 3.026 55.065 52.037 0.003 0.000 0.638 22 A CB -1.782 17.216 19.000 -0.003 0.000 0.831 22 A HN 0.794 nan 8.150 nan 0.000 0.450 23 G N -1.555 107.255 108.800 0.016 0.000 2.476 23 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.218 23 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.218 23 G C 1.395 176.256 174.900 -0.066 0.000 1.164 23 G CA 1.563 46.647 45.100 -0.026 0.000 0.768 23 G HN 0.718 nan 8.290 nan 0.000 0.560 24 H N 0.079 119.081 119.070 -0.113 0.000 2.389 24 H HA 0.080 4.635 4.556 -0.001 0.000 0.299 24 H C 2.801 178.062 175.328 -0.112 0.000 1.081 24 H CA 1.153 57.119 56.048 -0.136 0.000 1.345 24 H CB -0.432 29.216 29.762 -0.191 0.000 1.393 24 H HN 0.347 nan 8.280 nan 0.000 0.520 25 G N 0.205 109.026 108.800 0.035 0.000 2.421 25 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.216 25 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.216 25 G C 1.441 176.321 174.900 -0.033 0.000 1.171 25 G CA 0.729 45.834 45.100 0.009 0.000 0.775 25 G HN 0.402 nan 8.290 nan 0.000 0.543 26 Q N 0.319 120.090 119.800 -0.049 0.000 2.002 26 Q HA -0.134 4.205 4.340 -0.001 0.000 0.204 26 Q C 2.357 178.300 176.000 -0.094 0.000 0.988 26 Q CA 1.578 57.335 55.803 -0.076 0.000 0.843 26 Q CB -0.243 28.449 28.738 -0.076 0.000 0.908 26 Q HN 0.338 nan 8.270 nan 0.000 0.420 27 D N 0.695 121.032 120.400 -0.106 0.000 2.133 27 D HA -0.189 4.450 4.640 -0.001 0.000 0.192 27 D C 1.907 178.149 176.300 -0.097 0.000 1.001 27 D CA 1.202 55.133 54.000 -0.115 0.000 0.844 27 D CB -0.357 40.339 40.800 -0.173 0.000 0.944 27 D HN 0.274 nan 8.370 nan 0.000 0.447 28 I N 0.421 120.940 120.570 -0.086 0.000 2.142 28 I HA -0.252 3.917 4.170 -0.001 0.000 0.240 28 I C 2.542 178.561 176.117 -0.162 0.000 1.078 28 I CA 0.831 62.088 61.300 -0.071 0.000 1.343 28 I CB -0.279 37.710 38.000 -0.019 0.000 1.046 28 I HN -0.018 nan 8.210 nan 0.000 0.405 29 L N 0.367 121.456 121.223 -0.223 0.000 2.046 29 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 29 L C 2.558 179.057 176.870 -0.619 0.000 1.077 29 L CA 1.464 55.996 54.840 -0.513 0.000 0.747 29 L CB -0.467 41.383 42.059 -0.348 0.000 0.896 29 L HN 0.234 nan 8.230 nan 0.000 0.432 30 I N -0.367 120.067 120.570 -0.228 0.000 2.208 30 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 30 I C 2.811 178.863 176.117 -0.108 0.000 1.097 30 I CA 1.038 62.295 61.300 -0.071 0.000 1.363 30 I CB -0.253 37.719 38.000 -0.045 0.000 1.051 30 I HN 0.247 nan 8.210 nan 0.000 0.413 31 R N 1.450 121.866 120.500 -0.141 0.000 2.075 31 R HA -0.181 4.159 4.340 -0.001 0.000 0.232 31 R C 2.137 178.324 176.300 -0.189 0.000 1.126 31 R CA 1.537 57.555 56.100 -0.136 0.000 0.963 31 R CB -0.854 29.407 30.300 -0.065 0.000 0.858 31 R HN 0.275 nan 8.270 nan 0.000 0.435 32 L N -0.124 120.949 121.223 -0.250 0.000 1.989 32 L HA -0.078 4.262 4.340 -0.001 0.000 0.211 32 L C 1.798 178.578 176.870 -0.148 0.000 1.071 32 L CA 1.884 56.593 54.840 -0.219 0.000 0.749 32 L CB -0.757 41.072 42.059 -0.383 0.000 0.890 32 L HN 0.163 nan 8.230 nan 0.000 0.431 33 F N 0.247 120.189 119.950 -0.014 0.000 2.186 33 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 33 F C 2.535 178.283 175.800 -0.087 0.000 1.090 33 F CA 1.514 59.500 58.000 -0.024 0.000 1.307 33 F CB -1.147 37.854 39.000 0.001 0.000 1.019 33 F HN 0.194 nan 8.300 nan 0.000 0.489 34 K N 0.220 120.642 120.400 0.037 0.000 2.062 34 K HA -0.067 4.252 4.320 -0.001 0.000 0.205 34 K C 1.907 178.392 176.600 -0.191 0.000 1.051 34 K CA 1.693 57.942 56.287 -0.063 0.000 0.941 34 K CB -0.280 32.172 32.500 -0.080 0.000 0.719 34 K HN 0.026 nan 8.250 nan 0.000 0.440 35 S N -0.317 115.186 115.700 -0.329 0.000 2.496 35 S HA 0.035 4.504 4.470 -0.001 0.000 0.224 35 S C -0.273 173.684 174.600 -1.070 0.000 0.996 35 S CA 0.082 57.889 58.200 -0.656 0.000 0.927 35 S CB -0.056 62.697 63.200 -0.745 0.000 0.774 35 S HN 0.373 nan 8.310 nan 0.000 0.524 36 H N -0.694 118.236 119.070 -0.234 0.000 2.661 36 H HA 0.224 4.779 4.556 -0.001 0.000 0.243 36 H C -2.571 172.696 175.328 -0.103 0.000 1.410 36 H CA -1.485 54.384 56.048 -0.298 0.000 1.509 36 H CB 0.729 30.145 29.762 -0.577 0.000 1.761 36 H HN 0.043 nan 8.280 nan 0.000 0.576 37 P HA -0.209 nan 4.420 nan 0.000 0.217 37 P C 1.496 178.834 177.300 0.063 0.000 1.148 37 P CA 1.490 64.621 63.100 0.052 0.000 0.828 37 P CB 0.289 31.993 31.700 0.007 0.000 0.783 38 E N -0.587 119.642 120.200 0.047 0.000 2.455 38 E HA -0.155 4.195 4.350 -0.001 0.000 0.202 38 E C 1.067 177.681 176.600 0.024 0.000 1.045 38 E CA 1.546 57.983 56.400 0.062 0.000 0.872 38 E CB -1.110 28.658 29.700 0.114 0.000 0.792 38 E HN 0.327 nan 8.360 nan 0.000 0.542 39 T N -1.384 113.179 114.554 0.016 0.000 3.057 39 T HA 0.129 4.478 4.350 -0.001 0.000 0.254 39 T C 1.711 176.580 174.700 0.281 0.000 1.094 39 T CA -0.110 62.024 62.100 0.056 0.000 1.088 39 T CB -0.073 68.867 68.868 0.120 0.000 0.934 39 T HN 0.141 nan 8.240 nan 0.000 0.497 40 L N 0.897 122.210 121.223 0.150 0.000 2.599 40 L HA 0.269 4.608 4.340 -0.001 0.000 0.230 40 L C 2.587 179.438 176.870 -0.030 0.000 1.141 40 L CA 0.584 55.383 54.840 -0.067 0.000 0.877 40 L CB -0.239 41.660 42.059 -0.268 0.000 1.009 40 L HN 0.383 nan 8.230 nan 0.000 0.447 41 E N 0.037 120.243 120.200 0.009 0.000 2.427 41 E HA -0.145 4.204 4.350 -0.001 0.000 0.196 41 E C 1.601 178.167 176.600 -0.056 0.000 1.028 41 E CA 0.490 56.888 56.400 -0.004 0.000 0.864 41 E CB 0.411 30.139 29.700 0.046 0.000 0.813 41 E HN 0.236 nan 8.360 nan 0.000 0.514 42 K N -0.156 120.171 120.400 -0.121 0.000 2.211 42 K HA 0.068 4.387 4.320 -0.001 0.000 0.201 42 K C 0.045 176.274 176.600 -0.618 0.000 1.052 42 K CA 0.389 56.474 56.287 -0.337 0.000 0.973 42 K CB 0.072 32.324 32.500 -0.414 0.000 0.766 42 K HN 0.010 nan 8.250 nan 0.000 0.466 43 F N 2.244 122.063 119.950 -0.219 0.000 2.404 43 F HA 0.115 4.643 4.527 0.001 0.000 0.339 43 F C 1.329 176.850 175.800 -0.466 0.000 1.105 43 F CA -0.921 56.769 58.000 -0.517 0.000 1.087 43 F CB 1.134 39.650 39.000 -0.807 0.000 1.143 43 F HN 0.028 nan 8.300 nan 0.000 0.491 44 D N 1.188 121.400 120.400 -0.313 0.000 2.431 44 D HA 0.004 4.643 4.640 -0.001 0.000 0.227 44 D C 1.437 177.637 176.300 -0.166 0.000 1.030 44 D CA 0.385 54.273 54.000 -0.187 0.000 0.897 44 D CB -0.189 40.540 40.800 -0.119 0.000 1.058 44 D HN 0.461 nan 8.370 nan 0.000 0.500 45 R N -0.363 119.965 120.500 -0.287 0.000 2.323 45 R HA 0.162 4.501 4.340 -0.001 0.000 0.198 45 R C -0.195 176.200 176.300 0.158 0.000 0.988 45 R CA 0.367 56.428 56.100 -0.064 0.000 1.041 45 R CB 0.010 30.316 30.300 0.009 0.000 0.926 45 R HN 0.155 nan 8.270 nan 0.000 0.476 46 F N -1.088 118.845 119.950 -0.029 0.000 2.639 46 F HA 0.442 4.970 4.527 0.001 0.000 0.339 46 F C 1.065 176.811 175.800 -0.091 0.000 1.071 46 F CA -2.232 55.718 58.000 -0.085 0.000 0.994 46 F CB 0.862 39.733 39.000 -0.215 0.000 1.341 46 F HN -0.313 nan 8.300 nan 0.000 0.498 47 K N -1.044 119.429 120.400 0.122 0.000 3.412 47 K HA -0.226 4.094 4.320 -0.001 0.000 0.298 47 K C 0.487 177.076 176.600 -0.018 0.000 0.797 47 K CA 0.822 57.108 56.287 -0.003 0.000 1.298 47 K CB -1.282 31.198 32.500 -0.033 0.000 1.176 47 K HN 0.893 nan 8.250 nan 0.000 0.577 48 H N 1.124 120.207 119.070 0.021 0.000 2.669 48 H HA 0.325 4.880 4.556 -0.002 0.000 0.297 48 H C -0.477 174.859 175.328 0.013 0.000 1.071 48 H CA 0.320 56.375 56.048 0.012 0.000 1.182 48 H CB 0.120 29.891 29.762 0.015 0.000 1.343 48 H HN 0.027 nan 8.280 nan 0.000 0.582 49 L N 1.475 122.723 121.223 0.041 0.000 2.277 49 L HA 0.181 4.521 4.340 -0.001 0.000 0.284 49 L C 0.384 177.233 176.870 -0.036 0.000 1.028 49 L CA -0.600 54.248 54.840 0.014 0.000 0.835 49 L CB 0.963 43.015 42.059 -0.011 0.000 1.215 49 L HN 0.244 nan 8.230 nan 0.000 0.425 50 K N 1.172 121.553 120.400 -0.032 0.000 2.035 50 K HA 0.103 4.422 4.320 -0.001 0.000 0.213 50 K C 1.038 177.617 176.600 -0.035 0.000 1.027 50 K CA 0.740 57.000 56.287 -0.045 0.000 0.950 50 K CB -0.578 31.900 32.500 -0.036 0.000 0.790 50 K HN 0.623 nan 8.250 nan 0.000 0.448 51 T N 0.051 114.589 114.554 -0.027 0.000 2.726 51 T HA 0.117 4.466 4.350 -0.001 0.000 0.294 51 T C 1.212 175.895 174.700 -0.029 0.000 1.013 51 T CA -0.286 61.798 62.100 -0.026 0.000 0.996 51 T CB 0.873 69.728 68.868 -0.022 0.000 1.016 51 T HN 0.193 nan 8.240 nan 0.000 0.529 52 E N 0.129 120.311 120.200 -0.030 0.000 2.208 52 E HA -0.002 4.348 4.350 -0.001 0.000 0.193 52 E C 2.389 178.966 176.600 -0.038 0.000 0.988 52 E CA 0.763 57.142 56.400 -0.035 0.000 0.828 52 E CB -0.295 29.383 29.700 -0.036 0.000 0.763 52 E HN 0.761 nan 8.360 nan 0.000 0.478 53 A N 1.476 124.277 122.820 -0.033 0.000 1.898 53 A HA -0.214 4.105 4.320 -0.001 0.000 0.216 53 A C 1.917 179.482 177.584 -0.031 0.000 1.181 53 A CA 1.276 53.294 52.037 -0.031 0.000 0.620 53 A CB -0.269 18.717 19.000 -0.024 0.000 0.819 53 A HN 0.128 nan 8.150 nan 0.000 0.442 54 E N -0.673 119.510 120.200 -0.029 0.000 2.106 54 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 54 E C 2.097 178.666 176.600 -0.051 0.000 0.984 54 E CA 1.275 57.658 56.400 -0.028 0.000 0.806 54 E CB -0.223 29.468 29.700 -0.015 0.000 0.750 54 E HN 0.643 nan 8.360 nan 0.000 0.458 55 M N 0.327 119.890 119.600 -0.063 0.000 2.200 55 M HA -0.112 4.367 4.480 -0.001 0.000 0.265 55 M C 1.910 178.148 176.300 -0.102 0.000 1.066 55 M CA 1.284 56.523 55.300 -0.102 0.000 1.127 55 M CB -0.120 32.436 32.600 -0.073 0.000 1.379 55 M HN -0.087 nan 8.290 nan 0.000 0.420 56 K N 0.287 120.643 120.400 -0.072 0.000 2.366 56 K HA 0.049 4.368 4.320 -0.001 0.000 0.198 56 K C 1.924 178.490 176.600 -0.057 0.000 1.044 56 K CA 0.929 57.176 56.287 -0.066 0.000 0.973 56 K CB -0.015 32.451 32.500 -0.057 0.000 0.767 56 K HN 0.256 nan 8.250 nan 0.000 0.475 57 A N 0.908 123.697 122.820 -0.052 0.000 1.984 57 A HA 0.002 4.321 4.320 -0.001 0.000 0.214 57 A C 1.168 178.730 177.584 -0.037 0.000 1.173 57 A CA 0.102 52.117 52.037 -0.037 0.000 0.673 57 A CB -0.002 18.983 19.000 -0.026 0.000 0.830 57 A HN 0.170 nan 8.150 nan 0.000 0.453 58 S N 0.472 116.137 115.700 -0.058 0.000 2.670 58 S HA -0.020 4.449 4.470 -0.001 0.000 0.308 58 S C 1.031 175.609 174.600 -0.036 0.000 1.232 58 S CA 0.351 58.517 58.200 -0.056 0.000 1.126 58 S CB 0.253 63.366 63.200 -0.145 0.000 0.897 58 S HN 0.453 nan 8.310 nan 0.000 0.508 59 E N 3.600 123.803 120.200 0.005 0.000 2.204 59 E HA -0.108 4.242 4.350 -0.001 0.000 0.194 59 E C 1.525 178.156 176.600 0.051 0.000 0.989 59 E CA 1.337 57.748 56.400 0.019 0.000 0.824 59 E CB -0.090 29.626 29.700 0.027 0.000 0.756 59 E HN 0.822 nan 8.360 nan 0.000 0.477 60 D N -0.101 120.355 120.400 0.093 0.000 2.084 60 D HA -0.159 4.481 4.640 -0.001 0.000 0.196 60 D C 2.093 178.552 176.300 0.265 0.000 0.985 60 D CA 0.978 55.112 54.000 0.223 0.000 0.826 60 D CB -0.114 40.883 40.800 0.327 0.000 0.978 60 D HN 0.320 nan 8.370 nan 0.000 0.456 61 L N 0.796 121.996 121.223 -0.038 0.000 2.131 61 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 61 L C 2.555 179.384 176.870 -0.067 0.000 1.092 61 L CA 1.300 55.939 54.840 -0.335 0.000 0.759 61 L CB -0.264 41.388 42.059 -0.679 0.000 0.903 61 L HN -0.051 nan 8.230 nan 0.000 0.435 62 K N 0.001 120.380 120.400 -0.034 0.000 2.057 62 K HA -0.268 4.052 4.320 -0.001 0.000 0.207 62 K C 2.160 178.776 176.600 0.026 0.000 1.049 62 K CA 1.583 57.863 56.287 -0.011 0.000 0.931 62 K CB 0.035 32.528 32.500 -0.012 0.000 0.714 62 K HN 0.078 nan 8.250 nan 0.000 0.440 63 K N -0.059 120.370 120.400 0.048 0.000 2.057 63 K HA -0.135 4.185 4.320 -0.001 0.000 0.207 63 K C 1.819 178.411 176.600 -0.013 0.000 1.049 63 K CA 1.779 58.073 56.287 0.012 0.000 0.931 63 K CB -0.235 32.261 32.500 -0.006 0.000 0.714 63 K HN 0.332 nan 8.250 nan 0.000 0.440 64 H N -1.726 117.385 119.070 0.069 0.000 2.457 64 H HA 0.028 4.584 4.556 -0.001 0.000 0.294 64 H C 1.826 177.181 175.328 0.044 0.000 1.064 64 H CA 1.439 57.531 56.048 0.073 0.000 1.330 64 H CB -0.132 29.662 29.762 0.053 0.000 1.395 64 H HN 0.347 nan 8.280 nan 0.000 0.541 65 G N -0.244 108.622 108.800 0.111 0.000 2.402 65 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.216 65 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.216 65 G C 1.739 176.678 174.900 0.066 0.000 1.162 65 G CA 0.932 46.070 45.100 0.063 0.000 0.777 65 G HN 0.283 nan 8.290 nan 0.000 0.539 66 V N 1.023 120.966 119.914 0.049 0.000 2.515 66 V HA -0.151 3.969 4.120 -0.001 0.000 0.250 66 V C 3.101 179.235 176.094 0.068 0.000 1.058 66 V CA 2.214 64.541 62.300 0.045 0.000 1.064 66 V CB -0.719 31.119 31.823 0.025 0.000 0.675 66 V HN 0.359 nan 8.190 nan 0.000 0.461 67 T N 0.758 115.352 114.554 0.068 0.000 2.777 67 T HA -0.149 4.200 4.350 -0.001 0.000 0.266 67 T C 1.963 176.743 174.700 0.132 0.000 1.040 67 T CA 1.831 63.983 62.100 0.086 0.000 1.141 67 T CB -0.227 68.680 68.868 0.065 0.000 0.868 67 T HN 0.484 nan 8.240 nan 0.000 0.444 68 V N 1.230 121.237 119.914 0.155 0.000 2.237 68 V HA -0.114 4.005 4.120 -0.001 0.000 0.245 68 V C 2.454 178.655 176.094 0.180 0.000 1.046 68 V CA 1.506 63.908 62.300 0.171 0.000 1.007 68 V CB -1.437 30.490 31.823 0.173 0.000 0.638 68 V HN 0.385 nan 8.190 nan 0.000 0.445 69 L N 0.224 121.574 121.223 0.212 0.000 2.079 69 L HA -0.169 4.171 4.340 -0.001 0.000 0.210 69 L C 2.849 179.942 176.870 0.373 0.000 1.081 69 L CA 2.196 57.259 54.840 0.371 0.000 0.752 69 L CB -1.322 40.841 42.059 0.172 0.000 0.896 69 L HN 0.394 nan 8.230 nan 0.000 0.433 70 T N 0.087 114.765 114.554 0.207 0.000 2.622 70 T HA -0.224 4.126 4.350 -0.001 0.000 0.266 70 T C 2.025 176.798 174.700 0.123 0.000 1.047 70 T CA 1.684 63.880 62.100 0.160 0.000 1.159 70 T CB -0.261 68.670 68.868 0.105 0.000 0.863 70 T HN 0.474 nan 8.240 nan 0.000 0.422 71 A N 1.018 123.895 122.820 0.094 0.000 1.877 71 A HA -0.032 4.288 4.320 -0.001 0.000 0.216 71 A C 2.253 179.816 177.584 -0.035 0.000 1.186 71 A CA 1.405 53.471 52.037 0.049 0.000 0.620 71 A CB -0.868 18.175 19.000 0.071 0.000 0.822 71 A HN 0.399 nan 8.150 nan 0.000 0.443 72 L N 0.212 121.385 121.223 -0.083 0.000 2.046 72 L HA -0.020 4.320 4.340 -0.001 0.000 0.208 72 L C 2.425 179.018 176.870 -0.462 0.000 1.077 72 L CA 2.287 56.930 54.840 -0.328 0.000 0.747 72 L CB -1.211 40.636 42.059 -0.353 0.000 0.896 72 L HN 0.317 nan 8.230 nan 0.000 0.432 73 G N -1.132 107.504 108.800 -0.274 0.000 2.442 73 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.219 73 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.219 73 G C 1.595 176.374 174.900 -0.202 0.000 1.141 73 G CA 0.898 45.785 45.100 -0.355 0.000 0.763 73 G HN 0.641 nan 8.290 nan 0.000 0.554 74 A N 0.741 123.514 122.820 -0.078 0.000 1.873 74 A HA 0.081 4.401 4.320 -0.001 0.000 0.215 74 A C 2.403 179.952 177.584 -0.059 0.000 1.186 74 A CA 1.215 53.230 52.037 -0.037 0.000 0.616 74 A CB -0.316 18.688 19.000 0.006 0.000 0.823 74 A HN 0.362 nan 8.150 nan 0.000 0.442 75 I N -0.244 120.275 120.570 -0.085 0.000 2.179 75 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 75 I C 2.396 178.507 176.117 -0.010 0.000 1.088 75 I CA 1.163 62.454 61.300 -0.015 0.000 1.357 75 I CB -0.436 37.537 38.000 -0.044 0.000 1.051 75 I HN 0.305 nan 8.210 nan 0.000 0.409 76 L N 0.593 121.728 121.223 -0.146 0.000 2.042 76 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 76 L C 2.435 179.270 176.870 -0.059 0.000 1.076 76 L CA 1.571 56.379 54.840 -0.053 0.000 0.749 76 L CB -0.636 41.240 42.059 -0.305 0.000 0.893 76 L HN 0.201 nan 8.230 nan 0.000 0.432 77 K N -0.234 120.100 120.400 -0.111 0.000 2.360 77 K HA -0.126 4.193 4.320 -0.001 0.000 0.201 77 K C 1.902 178.408 176.600 -0.156 0.000 1.046 77 K CA 0.635 56.866 56.287 -0.093 0.000 0.945 77 K CB 0.029 32.502 32.500 -0.044 0.000 0.750 77 K HN 0.136 nan 8.250 nan 0.000 0.464 78 K N 0.937 121.245 120.400 -0.153 0.000 2.296 78 K HA -0.013 4.307 4.320 -0.001 0.000 0.200 78 K C 0.107 176.495 176.600 -0.353 0.000 1.048 78 K CA 0.528 56.721 56.287 -0.157 0.000 0.966 78 K CB 0.053 32.529 32.500 -0.040 0.000 0.754 78 K HN 0.083 nan 8.250 nan 0.000 0.466 79 K N -0.241 119.728 120.400 -0.718 0.000 3.244 79 K HA -0.230 4.089 4.320 -0.001 0.000 0.270 79 K C 0.651 176.599 176.600 -1.087 0.000 1.016 79 K CA 0.181 55.435 56.287 -1.721 0.000 0.754 79 K CB -1.894 29.714 32.500 -1.486 0.000 1.326 79 K HN 0.469 nan 8.250 nan 0.000 0.465 80 G N -0.268 108.152 108.800 -0.634 0.000 2.336 80 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.233 80 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.233 80 G C 0.031 174.354 174.900 -0.961 0.000 1.053 80 G CA 0.434 45.126 45.100 -0.680 0.000 0.625 80 G HN 0.611 nan 8.290 nan 0.000 0.511 81 H N 1.476 120.271 119.070 -0.457 0.000 2.768 81 H HA 0.423 4.979 4.556 -0.001 0.000 0.228 81 H C 1.523 176.754 175.328 -0.161 0.000 1.812 81 H CA 0.588 56.471 56.048 -0.274 0.000 1.273 81 H CB -0.592 29.054 29.762 -0.193 0.000 1.631 81 H HN 0.816 nan 8.280 nan 0.000 0.526 82 H N -1.219 117.868 119.070 0.028 0.000 2.652 82 H HA 0.110 4.666 4.556 -0.000 0.000 0.274 82 H C 0.653 176.007 175.328 0.043 0.000 1.021 82 H CA -0.126 55.945 56.048 0.038 0.000 1.187 82 H CB 0.564 30.358 29.762 0.054 0.000 1.505 82 H HN 0.303 nan 8.280 nan 0.000 0.530 83 E N 2.842 123.218 120.200 0.293 0.000 2.082 83 E HA -0.296 4.054 4.350 -0.001 0.000 0.215 83 E C 2.479 179.152 176.600 0.123 0.000 1.048 83 E CA 2.112 58.629 56.400 0.194 0.000 0.869 83 E CB -0.551 29.218 29.700 0.114 0.000 0.773 83 E HN 0.576 nan 8.360 nan 0.000 0.466 84 A N 0.601 123.481 122.820 0.099 0.000 1.940 84 A HA -0.256 4.064 4.320 -0.001 0.000 0.219 84 A C 1.981 179.607 177.584 0.071 0.000 1.176 84 A CA 1.977 54.057 52.037 0.071 0.000 0.631 84 A CB -0.548 18.486 19.000 0.057 0.000 0.814 84 A HN 0.249 nan 8.150 nan 0.000 0.446 85 E N -0.146 120.107 120.200 0.088 0.000 2.285 85 E HA 0.044 4.393 4.350 -0.001 0.000 0.194 85 E C 1.750 178.389 176.600 0.065 0.000 0.997 85 E CA 0.457 56.904 56.400 0.078 0.000 0.845 85 E CB -0.181 29.573 29.700 0.089 0.000 0.782 85 E HN 0.629 nan 8.360 nan 0.000 0.491 86 L N 0.539 121.791 121.223 0.049 0.000 2.217 86 L HA -0.077 4.262 4.340 -0.001 0.000 0.211 86 L C 1.991 178.875 176.870 0.023 0.000 1.107 86 L CA 0.819 55.661 54.840 0.004 0.000 0.783 86 L CB -0.272 41.743 42.059 -0.074 0.000 0.919 86 L HN 0.089 nan 8.230 nan 0.000 0.442 87 K N 0.545 120.968 120.400 0.039 0.000 1.978 87 K HA -0.168 4.151 4.320 -0.001 0.000 0.214 87 K C -0.303 176.325 176.600 0.046 0.000 1.049 87 K CA 1.790 58.101 56.287 0.040 0.000 0.939 87 K CB -1.280 31.244 32.500 0.040 0.000 0.721 87 K HN 0.269 nan 8.250 nan 0.000 0.441 88 P HA -0.184 nan 4.420 nan 0.000 0.216 88 P C 1.622 178.983 177.300 0.101 0.000 1.153 88 P CA 1.179 64.320 63.100 0.067 0.000 0.848 88 P CB 0.024 31.765 31.700 0.068 0.000 0.787 89 L N 0.424 121.708 121.223 0.102 0.000 2.012 89 L HA -0.106 4.234 4.340 -0.001 0.000 0.210 89 L C 2.587 179.541 176.870 0.139 0.000 1.073 89 L CA 2.406 57.319 54.840 0.122 0.000 0.748 89 L CB -1.533 40.555 42.059 0.048 0.000 0.891 89 L HN -0.072 nan 8.230 nan 0.000 0.431 90 A N -1.279 121.596 122.820 0.092 0.000 1.969 90 A HA -0.253 4.067 4.320 -0.001 0.000 0.218 90 A C 2.314 179.908 177.584 0.017 0.000 1.169 90 A CA 1.643 53.773 52.037 0.156 0.000 0.635 90 A CB -0.683 18.418 19.000 0.168 0.000 0.810 90 A HN 0.686 nan 8.150 nan 0.000 0.445 91 Q N 0.433 120.235 119.800 0.005 0.000 2.079 91 Q HA -0.175 4.164 4.340 -0.001 0.000 0.200 91 Q C 2.256 178.211 176.000 -0.075 0.000 0.974 91 Q CA 2.267 58.029 55.803 -0.068 0.000 0.840 91 Q CB -0.186 28.543 28.738 -0.015 0.000 0.898 91 Q HN 0.771 nan 8.270 nan 0.000 0.430 92 S N -0.890 114.841 115.700 0.053 0.000 2.387 92 S HA -0.144 4.326 4.470 -0.001 0.000 0.226 92 S C 1.514 176.134 174.600 0.033 0.000 1.026 92 S CA 1.155 59.379 58.200 0.040 0.000 0.972 92 S CB -0.493 62.797 63.200 0.150 0.000 0.814 92 S HN 0.507 nan 8.310 nan 0.000 0.477 93 H N 1.720 120.825 119.070 0.057 0.000 2.436 93 H HA 0.434 4.990 4.556 -0.000 0.000 0.294 93 H C 2.409 177.669 175.328 -0.113 0.000 1.048 93 H CA 1.174 57.290 56.048 0.112 0.000 1.353 93 H CB -0.456 29.433 29.762 0.212 0.000 1.414 93 H HN 0.578 nan 8.280 nan 0.000 0.536 94 A N -0.333 122.260 122.820 -0.378 0.000 1.878 94 A HA -0.064 4.256 4.320 -0.001 0.000 0.213 94 A C 2.269 179.238 177.584 -1.025 0.000 1.192 94 A CA 1.602 52.980 52.037 -1.098 0.000 0.619 94 A CB -0.577 17.111 19.000 -2.186 0.000 0.837 94 A HN 0.382 nan 8.150 nan 0.000 0.446 95 T N -0.579 113.538 114.554 -0.729 0.000 2.851 95 T HA -0.022 4.328 4.350 -0.001 0.000 0.262 95 T C 1.982 176.583 174.700 -0.165 0.000 1.043 95 T CA 1.502 63.432 62.100 -0.283 0.000 1.140 95 T CB -0.020 68.778 68.868 -0.117 0.000 0.872 95 T HN 0.516 nan 8.240 nan 0.000 0.446 96 K N 0.032 120.270 120.400 -0.271 0.000 2.121 96 K HA -0.002 4.317 4.320 -0.001 0.000 0.203 96 K C 1.760 178.086 176.600 -0.456 0.000 1.041 96 K CA 0.631 56.685 56.287 -0.389 0.000 0.969 96 K CB 0.131 32.284 32.500 -0.578 0.000 0.799 96 K HN 0.306 nan 8.250 nan 0.000 0.456 97 H N 1.392 120.389 119.070 -0.121 0.000 2.539 97 H HA 0.139 4.695 4.556 -0.001 0.000 0.269 97 H C -0.220 175.058 175.328 -0.083 0.000 0.980 97 H CA 0.262 56.238 56.048 -0.120 0.000 1.152 97 H CB 0.553 30.204 29.762 -0.185 0.000 1.407 97 H HN 0.105 nan 8.280 nan 0.000 0.564 98 K N 0.861 121.239 120.400 -0.035 0.000 3.311 98 K HA -0.162 4.158 4.320 -0.001 0.000 0.270 98 K C -0.199 176.398 176.600 -0.005 0.000 0.927 98 K CA 0.356 56.629 56.287 -0.023 0.000 0.706 98 K CB -1.805 30.705 32.500 0.016 0.000 1.418 98 K HN 0.309 nan 8.250 nan 0.000 0.459 99 I N 1.433 122.021 120.570 0.030 0.000 2.325 99 I HA 0.183 4.353 4.170 -0.001 0.000 0.291 99 I C -1.737 174.357 176.117 -0.038 0.000 1.019 99 I CA -2.639 58.671 61.300 0.017 0.000 1.302 99 I CB 0.623 38.751 38.000 0.213 0.000 1.401 99 I HN -0.092 nan 8.210 nan 0.000 0.485 100 P HA 0.215 nan 4.420 nan 0.000 0.275 100 P C 1.106 178.213 177.300 -0.321 0.000 1.228 100 P CA -0.417 62.489 63.100 -0.324 0.000 0.786 100 P CB 0.978 32.360 31.700 -0.530 0.000 0.927 101 I N 1.821 122.230 120.570 -0.269 0.000 3.010 101 I HA -0.158 4.012 4.170 -0.001 0.000 0.271 101 I C 1.820 177.750 176.117 -0.311 0.000 1.293 101 I CA 1.412 62.496 61.300 -0.359 0.000 1.452 101 I CB -1.060 36.710 38.000 -0.383 0.000 1.082 101 I HN 0.549 nan 8.210 nan 0.000 0.484 102 K N 0.303 120.486 120.400 -0.361 0.000 2.217 102 K HA -0.171 4.149 4.320 -0.001 0.000 0.202 102 K C 1.904 178.060 176.600 -0.740 0.000 1.051 102 K CA 1.116 57.089 56.287 -0.523 0.000 0.952 102 K CB 0.099 32.335 32.500 -0.441 0.000 0.736 102 K HN 0.132 nan 8.250 nan 0.000 0.453 103 Y N 0.262 120.280 120.300 -0.469 0.000 2.420 103 Y HA -0.024 4.525 4.550 -0.002 0.000 0.292 103 Y C 1.880 177.738 175.900 -0.069 0.000 1.119 103 Y CA 0.105 58.092 58.100 -0.187 0.000 1.229 103 Y CB -0.285 38.236 38.460 0.101 0.000 1.026 103 Y HN -0.012 nan 8.280 nan 0.000 0.554 104 L N 0.320 121.572 121.223 0.048 0.000 2.131 104 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 104 L C 1.905 178.812 176.870 0.061 0.000 1.092 104 L CA 1.704 56.586 54.840 0.069 0.000 0.759 104 L CB -0.921 41.095 42.059 -0.072 0.000 0.903 104 L HN 0.345 nan 8.230 nan 0.000 0.435 105 E N -1.020 119.142 120.200 -0.062 0.000 2.086 105 E HA -0.138 4.212 4.350 -0.001 0.000 0.190 105 E C 2.195 178.865 176.600 0.118 0.000 0.975 105 E CA 0.532 56.917 56.400 -0.025 0.000 0.813 105 E CB -0.065 29.550 29.700 -0.141 0.000 0.768 105 E HN 0.245 nan 8.360 nan 0.000 0.457 106 F N 0.934 120.884 119.950 0.000 0.000 2.126 106 F HA -0.172 4.354 4.527 -0.002 0.000 0.299 106 F C 2.317 178.156 175.800 0.065 0.000 1.096 106 F CA 0.591 58.546 58.000 -0.074 0.000 1.255 106 F CB -0.681 38.090 39.000 -0.381 0.000 0.997 106 F HN 0.041 nan 8.300 nan 0.000 0.479 107 I N -0.616 120.121 120.570 0.279 0.000 2.546 107 I HA -0.175 3.994 4.170 -0.001 0.000 0.255 107 I C 2.306 178.527 176.117 0.173 0.000 1.163 107 I CA 1.055 62.471 61.300 0.194 0.000 1.457 107 I CB -0.734 37.375 38.000 0.182 0.000 1.092 107 I HN -0.076 nan 8.210 nan 0.000 0.434 108 S N 0.570 116.378 115.700 0.181 0.000 2.368 108 S HA -0.203 4.266 4.470 -0.001 0.000 0.224 108 S C 1.792 176.497 174.600 0.175 0.000 1.029 108 S CA 1.535 59.836 58.200 0.168 0.000 0.988 108 S CB -0.331 62.963 63.200 0.158 0.000 0.838 108 S HN 0.706 nan 8.310 nan 0.000 0.462 109 E N 2.444 122.756 120.200 0.186 0.000 2.150 109 E HA 0.024 4.373 4.350 -0.001 0.000 0.193 109 E C 1.798 178.500 176.600 0.170 0.000 0.985 109 E CA 1.270 57.779 56.400 0.181 0.000 0.814 109 E CB -0.672 29.144 29.700 0.193 0.000 0.752 109 E HN 0.372 nan 8.360 nan 0.000 0.466 110 A N 1.144 124.055 122.820 0.151 0.000 1.902 110 A HA -0.047 4.273 4.320 -0.001 0.000 0.217 110 A C 2.372 180.034 177.584 0.131 0.000 1.181 110 A CA 1.498 53.601 52.037 0.110 0.000 0.623 110 A CB -0.674 18.363 19.000 0.061 0.000 0.818 110 A HN 0.331 nan 8.150 nan 0.000 0.443 111 I N -0.509 120.139 120.570 0.131 0.000 2.252 111 I HA -0.211 3.959 4.170 -0.001 0.000 0.245 111 I C 2.246 178.415 176.117 0.087 0.000 1.102 111 I CA 1.200 62.573 61.300 0.121 0.000 1.385 111 I CB -0.282 37.827 38.000 0.182 0.000 1.064 111 I HN 0.276 nan 8.210 nan 0.000 0.414 112 I N 0.162 120.827 120.570 0.158 0.000 2.394 112 I HA -0.306 3.864 4.170 -0.001 0.000 0.251 112 I C 2.622 178.804 176.117 0.109 0.000 1.136 112 I CA 1.319 62.736 61.300 0.196 0.000 1.425 112 I CB -0.465 37.729 38.000 0.323 0.000 1.079 112 I HN 0.323 nan 8.210 nan 0.000 0.425 113 H N 0.457 119.544 119.070 0.029 0.000 2.389 113 H HA -0.098 4.458 4.556 -0.001 0.000 0.299 113 H C 2.051 177.338 175.328 -0.067 0.000 1.081 113 H CA 1.669 57.709 56.048 -0.013 0.000 1.345 113 H CB 0.055 29.803 29.762 -0.023 0.000 1.393 113 H HN 0.034 nan 8.280 nan 0.000 0.520 114 V N 0.391 120.235 119.914 -0.118 0.000 2.407 114 V HA -0.163 3.957 4.120 -0.001 0.000 0.245 114 V C 2.557 178.451 176.094 -0.333 0.000 1.041 114 V CA 1.529 63.694 62.300 -0.225 0.000 1.040 114 V CB -0.454 31.299 31.823 -0.117 0.000 0.671 114 V HN 0.405 nan 8.190 nan 0.000 0.455 115 L N -0.710 120.274 121.223 -0.399 0.000 2.141 115 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 115 L C 2.603 179.025 176.870 -0.746 0.000 1.094 115 L CA 1.320 55.778 54.840 -0.636 0.000 0.763 115 L CB -0.677 40.711 42.059 -1.118 0.000 0.908 115 L HN 0.441 nan 8.230 nan 0.000 0.437 116 H N -0.378 118.289 119.070 -0.670 0.000 2.395 116 H HA -0.091 4.465 4.556 -0.001 0.000 0.299 116 H C 2.382 177.604 175.328 -0.177 0.000 1.070 116 H CA 1.769 57.694 56.048 -0.206 0.000 1.356 116 H CB 0.388 30.156 29.762 0.011 0.000 1.401 116 H HN 0.358 nan 8.280 nan 0.000 0.524 117 S N -0.523 115.099 115.700 -0.129 0.000 2.458 117 S HA 0.021 4.491 4.470 -0.001 0.000 0.223 117 S C 2.154 176.612 174.600 -0.237 0.000 1.019 117 S CA 0.129 58.228 58.200 -0.169 0.000 0.937 117 S CB 0.165 63.178 63.200 -0.311 0.000 0.788 117 S HN 0.258 nan 8.310 nan 0.000 0.511 118 R N 0.016 120.293 120.500 -0.371 0.000 2.280 118 R HA 0.187 4.526 4.340 -0.001 0.000 0.195 118 R C -0.200 175.650 176.300 -0.750 0.000 0.935 118 R CA 0.363 56.116 56.100 -0.579 0.000 1.033 118 R CB 0.239 30.076 30.300 -0.772 0.000 0.964 118 R HN 0.438 nan 8.270 nan 0.000 0.489 119 H N -1.319 117.667 119.070 -0.140 0.000 2.562 119 H HA 0.202 4.758 4.556 -0.001 0.000 0.230 119 H C -2.308 172.998 175.328 -0.036 0.000 1.415 119 H CA -1.934 54.071 56.048 -0.072 0.000 1.454 119 H CB 1.657 31.389 29.762 -0.051 0.000 1.716 119 H HN 0.036 nan 8.280 nan 0.000 0.538 120 P HA -0.079 nan 4.420 nan 0.000 0.215 120 P C 1.923 179.240 177.300 0.029 0.000 1.157 120 P CA 1.473 64.570 63.100 -0.006 0.000 0.859 120 P CB 0.247 31.945 31.700 -0.003 0.000 0.786 121 G N 0.617 109.448 108.800 0.052 0.000 2.442 121 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.219 121 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.219 121 G C 0.734 175.669 174.900 0.058 0.000 1.141 121 G CA 1.345 46.473 45.100 0.047 0.000 0.763 121 G HN 0.350 nan 8.290 nan 0.000 0.554 122 D N -2.106 118.348 120.400 0.091 0.000 2.535 122 D HA 0.282 4.922 4.640 -0.001 0.000 0.229 122 D C -0.074 176.326 176.300 0.166 0.000 1.238 122 D CA -0.722 53.336 54.000 0.096 0.000 0.824 122 D CB -0.118 40.711 40.800 0.048 0.000 1.045 122 D HN 0.226 nan 8.370 nan 0.000 0.500 123 F N 0.806 120.738 119.950 -0.030 0.000 2.782 123 F HA 0.714 5.241 4.527 -0.001 0.000 0.366 123 F C 0.823 176.553 175.800 -0.117 0.000 1.171 123 F CA 0.944 58.913 58.000 -0.052 0.000 1.064 123 F CB 1.649 40.617 39.000 -0.053 0.000 1.449 123 F HN 0.182 nan 8.300 nan 0.000 0.520 124 G N 0.390 108.970 108.800 -0.368 0.000 2.409 124 G HA2 0.272 4.232 3.960 -0.001 0.000 0.421 124 G HA3 0.272 4.232 3.960 -0.001 0.000 0.421 124 G C 0.334 175.079 174.900 -0.259 0.000 1.259 124 G CA -0.163 44.799 45.100 -0.229 0.000 1.011 124 G HN 1.426 nan 8.290 nan 0.000 0.497 125 A N 0.111 122.859 122.820 -0.120 0.000 1.870 125 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 125 A C 2.217 179.714 177.584 -0.144 0.000 1.224 125 A CA 3.278 55.253 52.037 -0.103 0.000 0.650 125 A CB -1.057 17.913 19.000 -0.050 0.000 0.836 125 A HN 1.822 nan 8.150 nan 0.000 0.454 126 D N -0.401 119.925 120.400 -0.124 0.000 2.357 126 D HA 0.016 4.655 4.640 -0.001 0.000 0.216 126 D C 1.175 177.383 176.300 -0.153 0.000 0.973 126 D CA 1.637 55.570 54.000 -0.111 0.000 0.912 126 D CB -0.138 40.619 40.800 -0.072 0.000 0.900 126 D HN 0.519 nan 8.370 nan 0.000 0.501 127 A N -0.616 122.039 122.820 -0.275 0.000 2.141 127 A HA 0.079 4.399 4.320 -0.001 0.000 0.196 127 A C 2.007 179.253 177.584 -0.563 0.000 1.502 127 A CA 0.610 52.429 52.037 -0.362 0.000 1.075 127 A CB -0.129 18.650 19.000 -0.368 0.000 1.217 127 A HN 0.120 nan 8.150 nan 0.000 0.477 128 Q N 0.776 120.158 119.800 -0.697 0.000 2.014 128 Q HA -0.095 4.245 4.340 -0.001 0.000 0.207 128 Q C 1.887 177.768 176.000 -0.197 0.000 0.993 128 Q CA 2.910 58.405 55.803 -0.514 0.000 0.850 128 Q CB -0.903 27.692 28.738 -0.238 0.000 0.916 128 Q HN 0.474 nan 8.270 nan 0.000 0.417 129 G N -0.378 108.331 108.800 -0.152 0.000 2.422 129 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.218 129 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.218 129 G C 1.437 176.269 174.900 -0.113 0.000 1.146 129 G CA 0.949 45.992 45.100 -0.095 0.000 0.769 129 G HN 0.545 nan 8.290 nan 0.000 0.547 130 A N 0.437 123.168 122.820 -0.149 0.000 1.855 130 A HA 0.057 4.376 4.320 -0.001 0.000 0.215 130 A C 2.298 179.787 177.584 -0.159 0.000 1.191 130 A CA 2.162 54.096 52.037 -0.172 0.000 0.613 130 A CB -0.391 18.511 19.000 -0.162 0.000 0.829 130 A HN 0.363 nan 8.150 nan 0.000 0.442 131 M N 0.353 119.898 119.600 -0.092 0.000 2.279 131 M HA -0.068 4.411 4.480 -0.001 0.000 0.264 131 M C 1.435 177.754 176.300 0.031 0.000 1.062 131 M CA 1.746 57.057 55.300 0.018 0.000 1.099 131 M CB -0.942 31.776 32.600 0.197 0.000 1.394 131 M HN 0.472 nan 8.290 nan 0.000 0.426 132 N N -0.290 118.413 118.700 0.007 0.000 2.331 132 N HA -0.079 4.660 4.740 -0.001 0.000 0.180 132 N C 1.432 176.935 175.510 -0.011 0.000 1.019 132 N CA 1.107 54.175 53.050 0.029 0.000 0.881 132 N CB 0.086 38.586 38.487 0.021 0.000 0.972 132 N HN 0.418 nan 8.380 nan 0.000 0.435 133 K N -0.297 120.057 120.400 -0.076 0.000 2.005 133 K HA 0.080 4.399 4.320 -0.001 0.000 0.206 133 K C 1.983 178.512 176.600 -0.118 0.000 1.044 133 K CA 1.066 57.284 56.287 -0.115 0.000 0.942 133 K CB -0.209 32.170 32.500 -0.202 0.000 0.727 133 K HN 0.162 nan 8.250 nan 0.000 0.439 134 A N 1.563 124.264 122.820 -0.198 0.000 1.908 134 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 134 A C 2.114 179.734 177.584 0.059 0.000 1.181 134 A CA 1.371 53.322 52.037 -0.142 0.000 0.627 134 A CB -0.726 18.134 19.000 -0.233 0.000 0.818 134 A HN 0.172 nan 8.150 nan 0.000 0.445 135 L N -1.138 120.117 121.223 0.054 0.000 2.093 135 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 135 L C 2.622 179.596 176.870 0.173 0.000 1.085 135 L CA 1.681 56.600 54.840 0.133 0.000 0.755 135 L CB -0.549 41.577 42.059 0.110 0.000 0.904 135 L HN 0.574 nan 8.230 nan 0.000 0.435 136 E N 0.599 120.853 120.200 0.090 0.000 2.077 136 E HA -0.268 4.081 4.350 -0.001 0.000 0.193 136 E C 2.208 178.843 176.600 0.057 0.000 0.989 136 E CA 1.073 57.507 56.400 0.057 0.000 0.800 136 E CB 0.021 29.735 29.700 0.023 0.000 0.746 136 E HN 0.277 nan 8.360 nan 0.000 0.452 137 L N 0.359 121.635 121.223 0.089 0.000 2.093 137 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 137 L C 2.026 178.983 176.870 0.144 0.000 1.085 137 L CA 1.488 56.401 54.840 0.123 0.000 0.755 137 L CB -0.625 41.544 42.059 0.183 0.000 0.904 137 L HN 0.222 nan 8.230 nan 0.000 0.435 138 F N 0.669 120.634 119.950 0.024 0.000 2.046 138 F HA -0.222 4.304 4.527 -0.001 0.000 0.297 138 F C 2.544 178.267 175.800 -0.127 0.000 1.123 138 F CA 1.874 59.824 58.000 -0.085 0.000 1.199 138 F CB -0.435 38.519 39.000 -0.077 0.000 0.972 138 F HN 0.003 nan 8.300 nan 0.000 0.474 139 R N 0.427 120.761 120.500 -0.277 0.000 2.096 139 R HA -0.189 4.151 4.340 -0.001 0.000 0.235 139 R C 2.392 178.490 176.300 -0.336 0.000 1.127 139 R CA 1.666 57.526 56.100 -0.400 0.000 0.968 139 R CB -0.605 29.605 30.300 -0.149 0.000 0.861 139 R HN 0.366 nan 8.270 nan 0.000 0.440 140 K N 1.086 121.375 120.400 -0.186 0.000 1.991 140 K HA -0.182 4.138 4.320 -0.001 0.000 0.212 140 K C 1.370 177.880 176.600 -0.150 0.000 1.049 140 K CA 2.003 58.212 56.287 -0.130 0.000 0.932 140 K CB -0.037 32.433 32.500 -0.051 0.000 0.717 140 K HN 0.035 nan 8.250 nan 0.000 0.441 141 D N 0.812 121.127 120.400 -0.143 0.000 2.219 141 D HA -0.127 4.512 4.640 -0.001 0.000 0.205 141 D C 1.976 178.143 176.300 -0.221 0.000 0.970 141 D CA 0.625 54.555 54.000 -0.117 0.000 0.851 141 D CB 0.015 40.812 40.800 -0.006 0.000 0.943 141 D HN 0.227 nan 8.370 nan 0.000 0.488 142 I N 1.385 121.704 120.570 -0.418 0.000 2.202 142 I HA -0.185 3.984 4.170 -0.001 0.000 0.242 142 I C 2.467 178.368 176.117 -0.359 0.000 1.091 142 I CA 0.619 61.634 61.300 -0.475 0.000 1.368 142 I CB -1.001 36.503 38.000 -0.828 0.000 1.058 142 I HN -0.129 nan 8.210 nan 0.000 0.410 143 A N 0.811 123.406 122.820 -0.376 0.000 1.908 143 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 143 A C 2.567 180.110 177.584 -0.069 0.000 1.181 143 A CA 2.135 54.011 52.037 -0.267 0.000 0.627 143 A CB -0.820 18.049 19.000 -0.218 0.000 0.818 143 A HN 0.437 nan 8.150 nan 0.000 0.445 144 A N -0.338 122.441 122.820 -0.069 0.000 1.865 144 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 144 A C 2.148 179.750 177.584 0.031 0.000 1.191 144 A CA 1.900 53.930 52.037 -0.012 0.000 0.623 144 A CB -0.417 18.573 19.000 -0.018 0.000 0.826 144 A HN 0.383 nan 8.150 nan 0.000 0.444 145 K N -1.362 119.054 120.400 0.026 0.000 2.026 145 K HA -0.149 4.171 4.320 -0.001 0.000 0.208 145 K C 1.861 178.541 176.600 0.134 0.000 1.048 145 K CA 1.404 57.729 56.287 0.062 0.000 0.929 145 K CB -0.712 31.812 32.500 0.041 0.000 0.713 145 K HN 0.558 nan 8.250 nan 0.000 0.439 146 Y N 1.940 122.205 120.300 -0.059 0.000 2.002 146 Y HA -0.316 4.234 4.550 -0.000 0.000 0.268 146 Y C 2.621 178.559 175.900 0.062 0.000 1.177 146 Y CA 1.959 60.035 58.100 -0.040 0.000 1.111 146 Y CB -0.586 37.834 38.460 -0.068 0.000 0.952 146 Y HN 0.120 nan 8.280 nan 0.000 0.491 147 K N 0.386 120.919 120.400 0.223 0.000 2.103 147 K HA -0.243 4.077 4.320 -0.001 0.000 0.207 147 K C 1.970 178.628 176.600 0.097 0.000 1.048 147 K CA 1.891 58.262 56.287 0.140 0.000 0.930 147 K CB -0.293 32.260 32.500 0.088 0.000 0.716 147 K HN 0.412 nan 8.250 nan 0.000 0.444 148 E N 0.138 120.389 120.200 0.085 0.000 2.265 148 E HA -0.119 4.230 4.350 -0.001 0.000 0.196 148 E C 1.338 177.974 176.600 0.060 0.000 0.996 148 E CA 0.768 57.203 56.400 0.058 0.000 0.832 148 E CB 0.119 29.848 29.700 0.049 0.000 0.756 148 E HN 0.374 nan 8.360 nan 0.000 0.491 149 L N -1.353 119.922 121.223 0.087 0.000 2.640 149 L HA 0.270 4.610 4.340 -0.001 0.000 0.230 149 L C 0.996 177.956 176.870 0.150 0.000 1.123 149 L CA 0.295 55.192 54.840 0.096 0.000 0.900 149 L CB 0.910 43.006 42.059 0.061 0.000 1.146 149 L HN 0.204 nan 8.230 nan 0.000 0.484 150 G N -1.154 107.719 108.800 0.121 0.000 2.141 150 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.164 150 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.164 150 G C -0.434 174.348 174.900 -0.197 0.000 1.009 150 G CA -0.629 44.457 45.100 -0.023 0.000 0.677 150 G HN 0.143 nan 8.290 nan 0.000 0.508 151 Y N 0.000 120.262 120.300 -0.063 0.000 2.660 151 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 151 Y CA 0.000 58.064 58.100 -0.059 0.000 1.940 151 Y CB 0.000 38.362 38.460 -0.162 0.000 1.050 151 Y HN 0.000 nan 8.280 nan 0.000 0.758