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 1ymc_1_A 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 FQG 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 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.865 174.900 -0.059 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 L N 2.099 123.268 121.223 -0.089 0.000 2.319 2 L HA 0.783 5.127 4.340 0.008 0.000 0.267 2 L C 0.693 177.506 176.870 -0.094 0.000 1.011 2 L CA -0.976 53.697 54.840 -0.279 0.000 0.818 2 L CB 1.771 43.361 42.059 -0.782 0.000 1.316 2 L HN 0.298 nan 8.230 nan 0.000 0.432 3 S N -1.242 114.401 115.700 -0.095 0.000 2.694 3 S HA 0.272 4.746 4.470 0.008 0.000 0.278 3 S C 0.537 175.246 174.600 0.182 0.000 1.152 3 S CA -0.414 57.826 58.200 0.066 0.000 1.010 3 S CB 0.867 64.080 63.200 0.023 0.000 1.104 3 S HN 0.651 nan 8.310 nan 0.000 0.547 4 D N 0.388 120.924 120.400 0.226 0.000 2.183 4 D HA 0.073 4.718 4.640 0.008 0.000 0.203 4 D C 2.026 178.416 176.300 0.151 0.000 0.969 4 D CA 1.357 55.506 54.000 0.247 0.000 0.842 4 D CB -0.771 40.123 40.800 0.157 0.000 0.957 4 D HN 0.646 nan 8.370 nan 0.000 0.484 5 G N 0.333 109.178 108.800 0.075 0.000 2.446 5 G HA2 -0.274 3.691 3.960 0.008 0.000 0.217 5 G HA3 -0.274 3.691 3.960 0.008 0.000 0.217 5 G C 1.487 176.403 174.900 0.027 0.000 1.168 5 G CA 0.729 45.854 45.100 0.042 0.000 0.771 5 G HN 0.334 nan 8.290 nan 0.000 0.551 6 E N -0.405 119.777 120.200 -0.029 0.000 2.072 6 E HA -0.140 4.215 4.350 0.008 0.000 0.191 6 E C 2.258 178.790 176.600 -0.114 0.000 0.985 6 E CA 0.761 57.085 56.400 -0.127 0.000 0.801 6 E CB -0.231 29.318 29.700 -0.251 0.000 0.750 6 E HN 0.719 nan 8.360 nan 0.000 0.452 7 W N 1.712 123.014 121.300 0.004 0.000 2.388 7 W HA -0.127 4.540 4.660 0.013 0.000 0.294 7 W C 2.602 179.126 176.519 0.009 0.000 1.212 7 W CA 0.509 57.853 57.345 -0.001 0.000 1.271 7 W CB 0.054 29.508 29.460 -0.011 0.000 1.126 7 W HN 0.125 nan 8.180 nan 0.000 0.535 8 Q N 0.165 120.114 119.800 0.250 0.000 2.084 8 Q HA -0.269 4.075 4.340 0.008 0.000 0.202 8 Q C 2.087 178.157 176.000 0.117 0.000 0.978 8 Q CA 1.567 57.461 55.803 0.151 0.000 0.844 8 Q CB -0.196 28.609 28.738 0.112 0.000 0.898 8 Q HN 0.391 nan 8.270 nan 0.000 0.426 9 Q N -0.837 119.016 119.800 0.088 0.000 2.167 9 Q HA -0.109 4.236 4.340 0.008 0.000 0.202 9 Q C 2.024 178.081 176.000 0.096 0.000 0.970 9 Q CA 1.176 57.020 55.803 0.069 0.000 0.855 9 Q CB 0.259 29.014 28.738 0.030 0.000 0.911 9 Q HN 0.186 nan 8.270 nan 0.000 0.438 10 V N 0.440 120.422 119.914 0.112 0.000 2.358 10 V HA -0.228 3.896 4.120 0.008 0.000 0.246 10 V C 1.969 178.181 176.094 0.196 0.000 1.047 10 V CA 1.476 63.866 62.300 0.150 0.000 1.035 10 V CB -0.378 31.542 31.823 0.162 0.000 0.658 10 V HN 0.373 nan 8.190 nan 0.000 0.452 11 L N 0.238 121.580 121.223 0.199 0.000 2.291 11 L HA -0.086 4.258 4.340 0.008 0.000 0.214 11 L C 2.336 179.299 176.870 0.154 0.000 1.120 11 L CA 1.337 56.291 54.840 0.190 0.000 0.799 11 L CB -0.666 41.480 42.059 0.146 0.000 0.925 11 L HN 0.428 nan 8.230 nan 0.000 0.446 12 N N 0.350 119.115 118.700 0.107 0.000 2.080 12 N HA -0.158 4.586 4.740 0.008 0.000 0.189 12 N C 1.702 177.222 175.510 0.017 0.000 1.036 12 N CA 1.289 54.373 53.050 0.056 0.000 0.846 12 N CB -0.087 38.430 38.487 0.049 0.000 1.015 12 N HN -0.010 nan 8.380 nan 0.000 0.423 13 V N -0.041 119.892 119.914 0.032 0.000 2.688 13 V HA -0.174 3.950 4.120 0.008 0.000 0.256 13 V C 1.898 177.903 176.094 -0.148 0.000 1.084 13 V CA 1.272 63.524 62.300 -0.080 0.000 1.103 13 V CB -0.741 31.067 31.823 -0.024 0.000 0.688 13 V HN 0.529 nan 8.190 nan 0.000 0.480 14 W N 1.230 122.442 121.300 -0.146 0.000 2.476 14 W HA -0.012 4.651 4.660 0.006 0.000 0.281 14 W C 2.134 178.556 176.519 -0.161 0.000 1.230 14 W CA 1.126 58.374 57.345 -0.161 0.000 1.287 14 W CB -0.296 29.107 29.460 -0.096 0.000 1.108 14 W HN 0.388 nan 8.180 nan 0.000 0.567 15 G N 1.377 110.138 108.800 -0.066 0.000 2.517 15 G HA2 -0.325 3.639 3.960 0.008 0.000 0.222 15 G HA3 -0.325 3.639 3.960 0.008 0.000 0.222 15 G C 1.592 176.346 174.900 -0.243 0.000 1.109 15 G CA 1.004 46.041 45.100 -0.105 0.000 0.746 15 G HN 0.271 nan 8.290 nan 0.000 0.576 16 K N -0.215 119.962 120.400 -0.372 0.000 2.137 16 K HA 0.108 4.433 4.320 0.008 0.000 0.202 16 K C 2.451 178.717 176.600 -0.556 0.000 1.052 16 K CA 0.627 56.656 56.287 -0.431 0.000 0.961 16 K CB -0.091 32.008 32.500 -0.669 0.000 0.741 16 K HN 0.241 nan 8.250 nan 0.000 0.452 17 V N 2.566 121.927 119.914 -0.921 0.000 2.759 17 V HA -0.171 3.954 4.120 0.008 0.000 0.256 17 V C 1.806 177.488 176.094 -0.686 0.000 1.080 17 V CA 1.641 63.197 62.300 -1.241 0.000 1.101 17 V CB -0.570 30.218 31.823 -1.726 0.000 0.698 17 V HN 0.339 nan 8.190 nan 0.000 0.477 18 E N 0.917 120.777 120.200 -0.567 0.000 2.230 18 E HA 0.008 4.362 4.350 0.008 0.000 0.192 18 E C 2.318 178.837 176.600 -0.135 0.000 0.987 18 E CA 0.948 57.178 56.400 -0.284 0.000 0.841 18 E CB -0.251 29.339 29.700 -0.183 0.000 0.783 18 E HN 0.572 nan 8.360 nan 0.000 0.481 19 A N 1.831 124.582 122.820 -0.115 0.000 1.978 19 A HA -0.165 4.159 4.320 0.008 0.000 0.220 19 A C 1.119 178.695 177.584 -0.013 0.000 1.170 19 A CA 1.500 53.512 52.037 -0.041 0.000 0.636 19 A CB 0.002 18.991 19.000 -0.018 0.000 0.810 19 A HN 0.144 nan 8.150 nan 0.000 0.448 20 D N -1.700 118.712 120.400 0.021 0.000 2.405 20 D HA 0.312 4.956 4.640 0.008 0.000 0.264 20 D C 0.334 176.687 176.300 0.088 0.000 1.240 20 D CA -0.452 53.572 54.000 0.040 0.000 0.893 20 D CB -0.093 40.718 40.800 0.019 0.000 1.198 20 D HN 0.168 nan 8.370 nan 0.000 0.514 21 I N 1.597 122.169 120.570 0.002 0.000 2.353 21 I HA -0.079 4.095 4.170 0.008 0.000 0.248 21 I C 1.855 177.971 176.117 -0.002 0.000 1.119 21 I CA 0.982 62.269 61.300 -0.022 0.000 1.417 21 I CB 0.336 38.316 38.000 -0.034 0.000 1.078 21 I HN 0.398 nan 8.210 nan 0.000 0.421 22 A N -0.073 122.741 122.820 -0.011 0.000 2.067 22 A HA 0.041 4.365 4.320 0.008 0.000 0.217 22 A C 2.192 179.741 177.584 -0.059 0.000 1.156 22 A CA 1.205 53.226 52.037 -0.027 0.000 0.683 22 A CB -0.894 18.094 19.000 -0.020 0.000 0.808 22 A HN 0.493 nan 8.150 nan 0.000 0.455 23 G N -1.532 107.220 108.800 -0.080 0.000 2.459 23 G HA2 -0.025 3.940 3.960 0.008 0.000 0.213 23 G HA3 -0.025 3.940 3.960 0.008 0.000 0.213 23 G C 1.297 176.052 174.900 -0.241 0.000 1.155 23 G CA 0.796 45.796 45.100 -0.167 0.000 0.811 23 G HN 0.652 nan 8.290 nan 0.000 0.534 24 H N 0.040 119.034 119.070 -0.126 0.000 2.423 24 H HA 0.073 4.633 4.556 0.007 0.000 0.297 24 H C 2.726 177.977 175.328 -0.128 0.000 1.075 24 H CA 1.344 57.306 56.048 -0.143 0.000 1.342 24 H CB 0.147 29.788 29.762 -0.202 0.000 1.395 24 H HN 0.366 nan 8.280 nan 0.000 0.530 25 G N -0.430 108.356 108.800 -0.023 0.000 2.492 25 G HA2 -0.179 3.785 3.960 0.008 0.000 0.214 25 G HA3 -0.179 3.785 3.960 0.008 0.000 0.214 25 G C 1.506 176.335 174.900 -0.119 0.000 1.147 25 G CA 0.192 45.257 45.100 -0.058 0.000 0.809 25 G HN 0.358 nan 8.290 nan 0.000 0.533 26 Q N 0.334 120.059 119.800 -0.125 0.000 2.061 26 Q HA -0.148 4.197 4.340 0.008 0.000 0.204 26 Q C 2.241 178.138 176.000 -0.171 0.000 0.984 26 Q CA 1.742 57.452 55.803 -0.155 0.000 0.846 26 Q CB -0.166 28.497 28.738 -0.126 0.000 0.902 26 Q HN 0.601 nan 8.270 nan 0.000 0.421 27 E N -0.646 119.466 120.200 -0.146 0.000 2.047 27 E HA -0.139 4.215 4.350 0.008 0.000 0.191 27 E C 2.152 178.684 176.600 -0.114 0.000 0.987 27 E CA 1.202 57.526 56.400 -0.127 0.000 0.799 27 E CB 0.121 29.739 29.700 -0.137 0.000 0.752 27 E HN 0.174 nan 8.360 nan 0.000 0.449 28 V N 1.095 120.950 119.914 -0.098 0.000 2.250 28 V HA -0.302 3.823 4.120 0.008 0.000 0.250 28 V C 2.270 178.255 176.094 -0.181 0.000 1.060 28 V CA 1.602 63.853 62.300 -0.081 0.000 1.030 28 V CB -0.387 31.411 31.823 -0.043 0.000 0.643 28 V HN 0.231 nan 8.190 nan 0.000 0.445 29 L N -1.123 119.915 121.223 -0.309 0.000 2.027 29 L HA -0.085 4.260 4.340 0.008 0.000 0.206 29 L C 2.137 178.509 176.870 -0.830 0.000 1.074 29 L CA 1.711 56.144 54.840 -0.678 0.000 0.745 29 L CB -0.587 41.092 42.059 -0.634 0.000 0.898 29 L HN 0.183 nan 8.230 nan 0.000 0.433 30 I N -0.748 119.551 120.570 -0.451 0.000 2.145 30 I HA -0.370 3.804 4.170 0.008 0.000 0.244 30 I C 2.695 178.710 176.117 -0.169 0.000 1.075 30 I CA 1.389 62.547 61.300 -0.237 0.000 1.332 30 I CB -0.194 37.735 38.000 -0.119 0.000 1.033 30 I HN 0.232 nan 8.210 nan 0.000 0.410 31 R N 0.867 121.275 120.500 -0.153 0.000 2.148 31 R HA -0.162 4.183 4.340 0.008 0.000 0.227 31 R C 1.983 178.239 176.300 -0.073 0.000 1.103 31 R CA 1.480 57.533 56.100 -0.079 0.000 0.983 31 R CB -0.644 29.650 30.300 -0.009 0.000 0.874 31 R HN 0.395 nan 8.270 nan 0.000 0.451 32 L N -0.688 120.453 121.223 -0.135 0.000 2.068 32 L HA 0.101 4.446 4.340 0.008 0.000 0.204 32 L C 1.588 178.517 176.870 0.098 0.000 1.076 32 L CA 1.587 56.401 54.840 -0.043 0.000 0.753 32 L CB -0.571 41.410 42.059 -0.130 0.000 0.910 32 L HN 0.044 nan 8.230 nan 0.000 0.439 33 F N 0.530 120.481 119.950 0.001 0.000 2.171 33 F HA -0.124 4.407 4.527 0.008 0.000 0.300 33 F C 2.713 178.492 175.800 -0.036 0.000 1.090 33 F CA 1.478 59.470 58.000 -0.013 0.000 1.293 33 F CB -2.039 36.935 39.000 -0.043 0.000 1.013 33 F HN 0.348 nan 8.300 nan 0.000 0.486 34 T N -3.096 111.529 114.554 0.118 0.000 3.043 34 T HA 0.129 4.484 4.350 0.008 0.000 0.263 34 T C 2.254 176.916 174.700 -0.064 0.000 1.094 34 T CA 0.910 63.022 62.100 0.020 0.000 1.127 34 T CB -0.702 68.164 68.868 -0.004 0.000 0.905 34 T HN 0.245 nan 8.240 nan 0.000 0.490 35 G N 0.217 108.956 108.800 -0.100 0.000 2.453 35 G HA2 0.050 4.015 3.960 0.008 0.000 0.215 35 G HA3 0.050 4.015 3.960 0.008 0.000 0.215 35 G C 0.639 175.151 174.900 -0.647 0.000 1.147 35 G CA -0.004 44.926 45.100 -0.282 0.000 0.802 35 G HN 0.678 nan 8.290 nan 0.000 0.535 36 H N -0.458 118.497 119.070 -0.191 0.000 2.562 36 H HA 0.172 4.732 4.556 0.006 0.000 0.230 36 H C -2.108 173.168 175.328 -0.086 0.000 1.415 36 H CA -1.149 54.755 56.048 -0.240 0.000 1.454 36 H CB 1.883 31.317 29.762 -0.547 0.000 1.716 36 H HN 0.087 nan 8.280 nan 0.000 0.538 37 P HA -0.251 nan 4.420 nan 0.000 0.219 37 P C 1.805 179.141 177.300 0.059 0.000 1.144 37 P CA 1.351 64.476 63.100 0.042 0.000 0.806 37 P CB 0.389 32.095 31.700 0.009 0.000 0.771 38 E N -0.548 119.699 120.200 0.079 0.000 2.150 38 E HA -0.166 4.188 4.350 0.008 0.000 0.193 38 E C 1.580 178.244 176.600 0.107 0.000 0.985 38 E CA 2.095 58.569 56.400 0.122 0.000 0.814 38 E CB -1.791 28.044 29.700 0.224 0.000 0.752 38 E HN 0.328 nan 8.360 nan 0.000 0.466 39 T N -0.302 114.249 114.554 -0.004 0.000 2.951 39 T HA -0.075 4.280 4.350 0.008 0.000 0.268 39 T C 2.003 176.845 174.700 0.237 0.000 1.073 39 T CA 0.935 63.022 62.100 -0.022 0.000 1.134 39 T CB -0.375 68.442 68.868 -0.086 0.000 0.884 39 T HN 0.134 nan 8.240 nan 0.000 0.479 40 L N 1.410 122.708 121.223 0.125 0.000 2.131 40 L HA 0.049 4.394 4.340 0.008 0.000 0.210 40 L C 2.227 179.114 176.870 0.029 0.000 1.092 40 L CA 1.732 56.495 54.840 -0.128 0.000 0.759 40 L CB -0.758 41.088 42.059 -0.355 0.000 0.903 40 L HN 0.063 nan 8.230 nan 0.000 0.435 41 E N 0.030 120.266 120.200 0.060 0.000 2.401 41 E HA -0.151 4.203 4.350 0.008 0.000 0.199 41 E C 1.829 178.464 176.600 0.059 0.000 1.023 41 E CA 0.489 56.924 56.400 0.059 0.000 0.859 41 E CB -0.238 29.502 29.700 0.067 0.000 0.780 41 E HN 0.493 nan 8.360 nan 0.000 0.523 42 K N -0.085 120.350 120.400 0.057 0.000 2.366 42 K HA 0.021 4.346 4.320 0.008 0.000 0.198 42 K C 0.312 176.752 176.600 -0.267 0.000 1.044 42 K CA 0.185 56.414 56.287 -0.097 0.000 0.973 42 K CB -0.110 32.306 32.500 -0.140 0.000 0.767 42 K HN 0.106 nan 8.250 nan 0.000 0.475 43 F N 1.818 121.717 119.950 -0.085 0.000 2.391 43 F HA 0.142 4.673 4.527 0.007 0.000 0.359 43 F C 1.087 176.762 175.800 -0.208 0.000 1.122 43 F CA -0.637 57.237 58.000 -0.210 0.000 1.120 43 F CB 1.074 39.918 39.000 -0.260 0.000 1.142 43 F HN -0.081 nan 8.300 nan 0.000 0.483 44 D N 2.023 122.377 120.400 -0.077 0.000 2.349 44 D HA -0.082 4.563 4.640 0.008 0.000 0.215 44 D C 1.584 177.828 176.300 -0.094 0.000 1.016 44 D CA 0.480 54.446 54.000 -0.057 0.000 0.870 44 D CB 0.153 40.925 40.800 -0.048 0.000 0.917 44 D HN 0.567 nan 8.370 nan 0.000 0.524 45 K N 0.155 120.393 120.400 -0.271 0.000 2.374 45 K HA 0.066 4.391 4.320 0.008 0.000 0.196 45 K C 0.067 176.517 176.600 -0.251 0.000 1.023 45 K CA -0.040 56.054 56.287 -0.322 0.000 1.103 45 K CB 0.171 32.407 32.500 -0.440 0.000 0.848 45 K HN -0.021 nan 8.250 nan 0.000 0.528 46 F N 1.682 121.630 119.950 -0.002 0.000 2.899 46 F HA 0.247 4.779 4.527 0.007 0.000 0.337 46 F C 1.387 176.932 175.800 -0.425 0.000 1.129 46 F CA -1.056 56.754 58.000 -0.317 0.000 1.128 46 F CB 0.488 39.232 39.000 -0.426 0.000 1.154 46 F HN -0.066 nan 8.300 nan 0.000 0.531 47 K N 0.895 121.266 120.400 -0.048 0.000 2.283 47 K HA -0.191 4.134 4.320 0.008 0.000 0.202 47 K C 1.257 177.830 176.600 -0.045 0.000 1.048 47 K CA 2.156 58.414 56.287 -0.049 0.000 0.948 47 K CB -0.890 31.619 32.500 0.015 0.000 0.742 47 K HN 0.527 nan 8.250 nan 0.000 0.458 48 H N 0.257 119.334 119.070 0.010 0.000 2.529 48 H HA 0.198 4.759 4.556 0.008 0.000 0.277 48 H C 0.530 175.867 175.328 0.015 0.000 0.999 48 H CA -0.092 55.965 56.048 0.014 0.000 1.256 48 H CB -0.264 29.512 29.762 0.023 0.000 1.402 48 H HN -0.004 nan 8.280 nan 0.000 0.566 49 L N 2.096 123.054 121.223 -0.442 0.000 2.454 49 L HA 0.106 4.450 4.340 0.008 0.000 0.284 49 L C 1.362 178.164 176.870 -0.115 0.000 1.139 49 L CA -0.012 54.667 54.840 -0.267 0.000 0.911 49 L CB 0.737 42.586 42.059 -0.349 0.000 1.262 49 L HN 0.340 nan 8.230 nan 0.000 0.453 50 K N 1.268 121.645 120.400 -0.039 0.000 2.005 50 K HA -0.018 4.307 4.320 0.008 0.000 0.206 50 K C 1.030 177.620 176.600 -0.017 0.000 1.044 50 K CA 1.033 57.308 56.287 -0.020 0.000 0.942 50 K CB 0.247 32.747 32.500 0.001 0.000 0.727 50 K HN 0.710 nan 8.250 nan 0.000 0.439 51 T N -1.446 113.103 114.554 -0.008 0.000 2.816 51 T HA 0.076 4.430 4.350 0.008 0.000 0.282 51 T C 0.965 175.662 174.700 -0.006 0.000 0.993 51 T CA -0.544 61.553 62.100 -0.005 0.000 0.994 51 T CB 1.608 70.476 68.868 -0.000 0.000 1.025 51 T HN 0.167 nan 8.240 nan 0.000 0.529 52 E N 0.023 120.221 120.200 -0.004 0.000 2.285 52 E HA -0.017 4.338 4.350 0.008 0.000 0.194 52 E C 2.054 178.646 176.600 -0.013 0.000 0.997 52 E CA 0.675 57.071 56.400 -0.006 0.000 0.845 52 E CB -0.277 29.418 29.700 -0.008 0.000 0.782 52 E HN 0.797 nan 8.360 nan 0.000 0.491 53 A N 0.953 123.767 122.820 -0.010 0.000 1.903 53 A HA -0.083 4.242 4.320 0.008 0.000 0.213 53 A C 1.799 179.380 177.584 -0.004 0.000 1.185 53 A CA 0.763 52.794 52.037 -0.010 0.000 0.628 53 A CB -0.223 18.774 19.000 -0.006 0.000 0.830 53 A HN 0.179 nan 8.150 nan 0.000 0.446 54 E N -0.232 119.970 120.200 0.003 0.000 2.209 54 E HA -0.186 4.168 4.350 0.008 0.000 0.196 54 E C 1.985 178.585 176.600 0.001 0.000 0.993 54 E CA 1.447 57.857 56.400 0.016 0.000 0.819 54 E CB -0.292 29.429 29.700 0.035 0.000 0.745 54 E HN 0.647 nan 8.360 nan 0.000 0.477 55 M N 0.191 119.780 119.600 -0.019 0.000 2.098 55 M HA -0.114 4.370 4.480 0.008 0.000 0.262 55 M C 2.171 178.442 176.300 -0.049 0.000 1.072 55 M CA 1.364 56.640 55.300 -0.040 0.000 1.133 55 M CB -0.165 32.425 32.600 -0.016 0.000 1.344 55 M HN -0.118 nan 8.290 nan 0.000 0.414 56 K N 0.416 120.793 120.400 -0.040 0.000 2.211 56 K HA -0.033 4.292 4.320 0.008 0.000 0.203 56 K C 1.981 178.560 176.600 -0.035 0.000 1.050 56 K CA 1.131 57.389 56.287 -0.048 0.000 0.945 56 K CB -0.114 32.360 32.500 -0.044 0.000 0.732 56 K HN 0.289 nan 8.250 nan 0.000 0.451 57 A N 0.648 123.457 122.820 -0.018 0.000 1.897 57 A HA -0.054 4.270 4.320 0.008 0.000 0.215 57 A C 1.175 178.760 177.584 0.002 0.000 1.181 57 A CA 0.558 52.592 52.037 -0.004 0.000 0.620 57 A CB -0.356 18.648 19.000 0.007 0.000 0.821 57 A HN 0.213 nan 8.150 nan 0.000 0.443 58 S N 0.174 115.879 115.700 0.007 0.000 2.885 58 S HA -0.028 4.446 4.470 0.008 0.000 0.334 58 S C 0.948 175.549 174.600 0.002 0.000 1.224 58 S CA 0.216 58.429 58.200 0.023 0.000 1.080 58 S CB 0.179 63.376 63.200 -0.005 0.000 0.801 58 S HN 0.423 nan 8.310 nan 0.000 0.510 59 E N 3.151 123.371 120.200 0.033 0.000 2.385 59 E HA 0.050 4.405 4.350 0.008 0.000 0.194 59 E C 1.210 177.848 176.600 0.062 0.000 1.013 59 E CA 0.535 56.955 56.400 0.034 0.000 0.866 59 E CB 0.069 29.791 29.700 0.036 0.000 0.832 59 E HN 0.715 nan 8.360 nan 0.000 0.500 60 D N -0.981 119.481 120.400 0.103 0.000 2.249 60 D HA -0.069 4.575 4.640 0.008 0.000 0.205 60 D C 1.626 178.008 176.300 0.136 0.000 0.962 60 D CA 0.192 54.319 54.000 0.212 0.000 0.860 60 D CB 0.177 41.187 40.800 0.349 0.000 0.955 60 D HN 0.151 nan 8.370 nan 0.000 0.505 61 L N 1.080 122.215 121.223 -0.146 0.000 2.056 61 L HA -0.028 4.317 4.340 0.008 0.000 0.207 61 L C 1.942 178.724 176.870 -0.147 0.000 1.078 61 L CA 1.821 56.398 54.840 -0.438 0.000 0.749 61 L CB -0.703 41.055 42.059 -0.502 0.000 0.901 61 L HN -0.105 nan 8.230 nan 0.000 0.433 62 K N -0.375 119.981 120.400 -0.075 0.000 2.057 62 K HA -0.217 4.107 4.320 0.008 0.000 0.206 62 K C 2.298 178.907 176.600 0.015 0.000 1.050 62 K CA 1.371 57.635 56.287 -0.039 0.000 0.935 62 K CB -0.236 32.239 32.500 -0.042 0.000 0.715 62 K HN 0.290 nan 8.250 nan 0.000 0.439 63 K N -0.309 120.128 120.400 0.062 0.000 2.147 63 K HA -0.221 4.104 4.320 0.008 0.000 0.205 63 K C 1.910 178.609 176.600 0.165 0.000 1.049 63 K CA 1.702 58.052 56.287 0.105 0.000 0.936 63 K CB -0.111 32.468 32.500 0.132 0.000 0.722 63 K HN 0.324 nan 8.250 nan 0.000 0.446 64 H N -0.829 118.304 119.070 0.106 0.000 2.497 64 H HA 0.117 4.678 4.556 0.007 0.000 0.282 64 H C 1.742 177.127 175.328 0.096 0.000 1.003 64 H CA 1.379 57.532 56.048 0.175 0.000 1.307 64 H CB -0.060 29.921 29.762 0.365 0.000 1.437 64 H HN 0.279 nan 8.280 nan 0.000 0.544 65 G N -0.843 107.944 108.800 -0.023 0.000 2.440 65 G HA2 -0.283 3.682 3.960 0.008 0.000 0.218 65 G HA3 -0.283 3.682 3.960 0.008 0.000 0.218 65 G C 1.787 176.653 174.900 -0.056 0.000 1.154 65 G CA 1.271 46.323 45.100 -0.081 0.000 0.767 65 G HN 0.429 nan 8.290 nan 0.000 0.552 66 T N 0.280 114.822 114.554 -0.019 0.000 2.759 66 T HA -0.097 4.258 4.350 0.008 0.000 0.269 66 T C 2.548 177.258 174.700 0.018 0.000 1.042 66 T CA 1.277 63.384 62.100 0.011 0.000 1.140 66 T CB -0.144 68.740 68.868 0.028 0.000 0.864 66 T HN 0.071 nan 8.240 nan 0.000 0.455 67 V N 0.796 120.701 119.914 -0.014 0.000 2.379 67 V HA -0.100 4.025 4.120 0.008 0.000 0.245 67 V C 2.541 178.628 176.094 -0.010 0.000 1.044 67 V CA 1.063 63.365 62.300 0.004 0.000 1.036 67 V CB -0.512 31.329 31.823 0.030 0.000 0.664 67 V HN 0.306 nan 8.190 nan 0.000 0.453 68 V N 0.411 120.266 119.914 -0.098 0.000 2.214 68 V HA -0.295 3.829 4.120 0.008 0.000 0.247 68 V C 2.324 178.436 176.094 0.029 0.000 1.051 68 V CA 2.344 64.617 62.300 -0.045 0.000 1.003 68 V CB -0.728 31.046 31.823 -0.082 0.000 0.635 68 V HN 0.428 nan 8.190 nan 0.000 0.447 69 L N -0.298 120.972 121.223 0.079 0.000 2.191 69 L HA -0.145 4.200 4.340 0.008 0.000 0.212 69 L C 2.556 179.568 176.870 0.238 0.000 1.103 69 L CA 1.809 56.786 54.840 0.229 0.000 0.769 69 L CB -1.382 40.798 42.059 0.201 0.000 0.908 69 L HN 0.427 nan 8.230 nan 0.000 0.438 70 T N 0.458 115.092 114.554 0.134 0.000 2.701 70 T HA -0.117 4.238 4.350 0.008 0.000 0.263 70 T C 2.139 176.872 174.700 0.055 0.000 1.040 70 T CA 1.395 63.563 62.100 0.113 0.000 1.147 70 T CB -0.230 68.686 68.868 0.079 0.000 0.865 70 T HN 0.431 nan 8.240 nan 0.000 0.426 71 A N 0.894 123.736 122.820 0.037 0.000 1.940 71 A HA -0.011 4.313 4.320 0.008 0.000 0.219 71 A C 2.283 179.826 177.584 -0.068 0.000 1.176 71 A CA 1.299 53.342 52.037 0.009 0.000 0.631 71 A CB -0.838 18.189 19.000 0.045 0.000 0.814 71 A HN 0.410 nan 8.150 nan 0.000 0.446 72 L N -0.430 120.729 121.223 -0.106 0.000 2.044 72 L HA 0.036 4.380 4.340 0.008 0.000 0.205 72 L C 2.567 179.144 176.870 -0.488 0.000 1.075 72 L CA 1.758 56.411 54.840 -0.312 0.000 0.747 72 L CB -0.773 41.121 42.059 -0.276 0.000 0.903 72 L HN 0.359 nan 8.230 nan 0.000 0.435 73 G N -0.791 107.751 108.800 -0.430 0.000 2.574 73 G HA2 -0.346 3.618 3.960 0.008 0.000 0.220 73 G HA3 -0.346 3.618 3.960 0.008 0.000 0.220 73 G C 1.520 176.111 174.900 -0.515 0.000 1.173 73 G CA 0.832 45.491 45.100 -0.734 0.000 0.772 73 G HN 0.572 nan 8.290 nan 0.000 0.585 74 G N 0.751 109.411 108.800 -0.234 0.000 2.418 74 G HA2 -0.148 3.817 3.960 0.008 0.000 0.217 74 G HA3 -0.148 3.817 3.960 0.008 0.000 0.217 74 G C 1.809 176.613 174.900 -0.160 0.000 1.158 74 G CA 0.886 45.899 45.100 -0.144 0.000 0.771 74 G HN 0.463 nan 8.290 nan 0.000 0.545 75 I N 0.595 121.054 120.570 -0.185 0.000 2.179 75 I HA -0.141 4.034 4.170 0.008 0.000 0.242 75 I C 2.567 178.592 176.117 -0.152 0.000 1.088 75 I CA 0.810 62.038 61.300 -0.120 0.000 1.357 75 I CB -0.174 37.750 38.000 -0.126 0.000 1.051 75 I HN 0.126 nan 8.210 nan 0.000 0.409 76 L N 0.045 121.089 121.223 -0.298 0.000 2.201 76 L HA -0.150 4.194 4.340 0.008 0.000 0.212 76 L C 2.170 178.866 176.870 -0.289 0.000 1.105 76 L CA 1.230 55.915 54.840 -0.258 0.000 0.775 76 L CB -0.828 41.048 42.059 -0.305 0.000 0.913 76 L HN 0.100 nan 8.230 nan 0.000 0.440 77 K N 0.446 120.680 120.400 -0.278 0.000 2.515 77 K HA -0.075 4.249 4.320 0.008 0.000 0.196 77 K C 1.590 178.055 176.600 -0.226 0.000 1.038 77 K CA 0.589 56.749 56.287 -0.212 0.000 0.967 77 K CB -0.018 32.393 32.500 -0.148 0.000 0.780 77 K HN 0.286 nan 8.250 nan 0.000 0.483 78 K N 0.745 121.006 120.400 -0.232 0.000 2.361 78 K HA 0.011 4.336 4.320 0.008 0.000 0.196 78 K C 0.129 176.481 176.600 -0.413 0.000 1.039 78 K CA 0.258 56.426 56.287 -0.198 0.000 1.001 78 K CB 0.203 32.659 32.500 -0.074 0.000 0.795 78 K HN 0.026 nan 8.250 nan 0.000 0.495 79 K N -0.161 119.754 120.400 -0.808 0.000 3.162 79 K HA -0.213 4.111 4.320 0.008 0.000 0.268 79 K C 0.573 176.524 176.600 -1.081 0.000 1.062 79 K CA 0.251 55.523 56.287 -1.692 0.000 0.769 79 K CB -1.928 29.721 32.500 -1.419 0.000 1.274 79 K HN 0.517 nan 8.250 nan 0.000 0.478 80 G N -0.475 108.018 108.800 -0.511 0.000 2.212 80 G HA2 -0.360 3.605 3.960 0.008 0.000 0.266 80 G HA3 -0.360 3.605 3.960 0.008 0.000 0.266 80 G C -0.042 174.424 174.900 -0.722 0.000 0.978 80 G CA 0.729 45.634 45.100 -0.325 0.000 0.632 80 G HN 0.682 nan 8.290 nan 0.000 0.537 81 H N 0.248 119.086 119.070 -0.387 0.000 2.595 81 H HA 0.444 5.005 4.556 0.009 0.000 0.264 81 H C 1.217 176.393 175.328 -0.252 0.000 1.503 81 H CA 0.296 56.158 56.048 -0.310 0.000 1.142 81 H CB -0.170 29.472 29.762 -0.199 0.000 1.554 81 H HN 0.750 nan 8.280 nan 0.000 0.501 82 H N -2.022 117.062 119.070 0.024 0.000 2.505 82 H HA 0.162 4.722 4.556 0.007 0.000 0.286 82 H C 1.083 176.426 175.328 0.024 0.000 1.072 82 H CA -0.432 55.624 56.048 0.013 0.000 1.141 82 H CB 0.055 29.825 29.762 0.013 0.000 1.550 82 H HN 0.248 nan 8.280 nan 0.000 0.547 83 E N 1.692 121.925 120.200 0.054 0.000 2.136 83 E HA -0.276 4.079 4.350 0.008 0.000 0.202 83 E C 2.266 178.918 176.600 0.087 0.000 1.019 83 E CA 1.924 58.372 56.400 0.081 0.000 0.819 83 E CB -0.425 29.287 29.700 0.020 0.000 0.739 83 E HN 0.638 nan 8.360 nan 0.000 0.458 84 A N 0.941 123.800 122.820 0.065 0.000 1.841 84 A HA -0.177 4.147 4.320 0.008 0.000 0.214 84 A C 1.969 179.590 177.584 0.060 0.000 1.195 84 A CA 1.635 53.702 52.037 0.049 0.000 0.611 84 A CB -0.461 18.557 19.000 0.030 0.000 0.835 84 A HN 0.151 nan 8.150 nan 0.000 0.443 85 E N -0.636 119.609 120.200 0.075 0.000 2.274 85 E HA -0.009 4.345 4.350 0.008 0.000 0.194 85 E C 1.667 178.312 176.600 0.075 0.000 0.996 85 E CA 0.448 56.888 56.400 0.067 0.000 0.840 85 E CB -0.176 29.560 29.700 0.060 0.000 0.772 85 E HN 0.481 nan 8.360 nan 0.000 0.491 86 L N 0.558 121.838 121.223 0.095 0.000 2.127 86 L HA 0.023 4.367 4.340 0.008 0.000 0.203 86 L C 1.934 178.831 176.870 0.046 0.000 1.080 86 L CA 1.460 56.338 54.840 0.063 0.000 0.768 86 L CB -0.197 41.906 42.059 0.073 0.000 0.924 86 L HN -0.104 nan 8.230 nan 0.000 0.444 87 K N 0.311 120.744 120.400 0.056 0.000 2.052 87 K HA -0.203 4.122 4.320 0.008 0.000 0.215 87 K C -0.464 176.160 176.600 0.040 0.000 1.053 87 K CA 2.462 58.774 56.287 0.042 0.000 0.934 87 K CB -1.497 31.024 32.500 0.036 0.000 0.717 87 K HN 0.331 nan 8.250 nan 0.000 0.450 88 P HA -0.162 nan 4.420 nan 0.000 0.216 88 P C 1.749 179.102 177.300 0.090 0.000 1.150 88 P CA 1.370 64.502 63.100 0.054 0.000 0.837 88 P CB -0.043 31.692 31.700 0.060 0.000 0.786 89 L N -0.525 120.763 121.223 0.109 0.000 2.068 89 L HA -0.052 4.293 4.340 0.008 0.000 0.204 89 L C 2.933 179.922 176.870 0.198 0.000 1.076 89 L CA 1.328 56.284 54.840 0.194 0.000 0.753 89 L CB -1.184 40.936 42.059 0.102 0.000 0.910 89 L HN -0.079 nan 8.230 nan 0.000 0.439 90 A N 0.542 123.413 122.820 0.084 0.000 1.892 90 A HA -0.299 4.026 4.320 0.008 0.000 0.218 90 A C 2.254 179.924 177.584 0.143 0.000 1.188 90 A CA 2.180 54.306 52.037 0.148 0.000 0.631 90 A CB -0.752 18.297 19.000 0.082 0.000 0.822 90 A HN 0.631 nan 8.150 nan 0.000 0.447 91 Q N 0.127 119.956 119.800 0.049 0.000 2.230 91 Q HA -0.124 4.221 4.340 0.008 0.000 0.202 91 Q C 1.954 177.904 176.000 -0.084 0.000 0.963 91 Q CA 2.041 57.816 55.803 -0.046 0.000 0.866 91 Q CB -0.470 28.247 28.738 -0.037 0.000 0.931 91 Q HN 0.689 nan 8.270 nan 0.000 0.452 92 S N 0.534 116.227 115.700 -0.012 0.000 2.357 92 S HA -0.149 4.326 4.470 0.008 0.000 0.221 92 S C 1.485 175.901 174.600 -0.307 0.000 1.031 92 S CA 1.024 59.127 58.200 -0.163 0.000 0.982 92 S CB -0.687 62.459 63.200 -0.089 0.000 0.853 92 S HN 0.519 nan 8.310 nan 0.000 0.458 93 H N 1.909 120.919 119.070 -0.099 0.000 2.491 93 H HA 0.386 4.947 4.556 0.008 0.000 0.290 93 H C 2.247 177.421 175.328 -0.258 0.000 1.050 93 H CA 1.009 57.054 56.048 -0.005 0.000 1.309 93 H CB -0.439 29.433 29.762 0.183 0.000 1.392 93 H HN 0.601 nan 8.280 nan 0.000 0.554 94 A N -0.557 121.989 122.820 -0.455 0.000 1.862 94 A HA -0.084 4.241 4.320 0.008 0.000 0.211 94 A C 2.450 179.464 177.584 -0.950 0.000 1.220 94 A CA 1.515 52.783 52.037 -1.282 0.000 0.616 94 A CB -0.844 17.319 19.000 -1.394 0.000 0.878 94 A HN 0.443 nan 8.150 nan 0.000 0.453 95 T N -1.108 113.145 114.554 -0.501 0.000 2.770 95 T HA -0.086 4.269 4.350 0.008 0.000 0.258 95 T C 2.017 176.577 174.700 -0.234 0.000 1.039 95 T CA 1.911 63.843 62.100 -0.281 0.000 1.143 95 T CB -0.229 68.530 68.868 -0.181 0.000 0.866 95 T HN 0.403 nan 8.240 nan 0.000 0.428 96 K N -0.498 119.721 120.400 -0.300 0.000 1.967 96 K HA -0.094 4.230 4.320 0.008 0.000 0.212 96 K C 2.377 178.818 176.600 -0.264 0.000 1.044 96 K CA 1.636 57.734 56.287 -0.315 0.000 0.942 96 K CB -0.219 31.990 32.500 -0.484 0.000 0.726 96 K HN 0.460 nan 8.250 nan 0.000 0.440 97 H N 0.838 119.805 119.070 -0.171 0.000 2.535 97 H HA 0.128 4.688 4.556 0.007 0.000 0.273 97 H C 0.069 175.349 175.328 -0.081 0.000 0.983 97 H CA 0.576 56.529 56.048 -0.157 0.000 1.238 97 H CB 0.322 29.942 29.762 -0.238 0.000 1.412 97 H HN 0.186 nan 8.280 nan 0.000 0.562 98 K N 0.447 120.801 120.400 -0.077 0.000 3.077 98 K HA -0.147 4.178 4.320 0.008 0.000 0.264 98 K C -0.365 176.442 176.600 0.344 0.000 1.008 98 K CA 0.234 56.609 56.287 0.147 0.000 0.740 98 K CB -1.746 30.882 32.500 0.212 0.000 1.273 98 K HN 0.278 nan 8.250 nan 0.000 0.477 99 I N 2.406 123.108 120.570 0.219 0.000 2.312 99 I HA 0.165 4.339 4.170 0.008 0.000 0.291 99 I C -1.585 174.747 176.117 0.358 0.000 1.031 99 I CA -2.410 59.040 61.300 0.250 0.000 1.293 99 I CB 0.885 39.093 38.000 0.347 0.000 1.403 99 I HN -0.066 nan 8.210 nan 0.000 0.484 100 P HA 0.074 nan 4.420 nan 0.000 0.269 100 P C 1.337 178.701 177.300 0.107 0.000 1.215 100 P CA -0.353 62.847 63.100 0.166 0.000 0.780 100 P CB 1.363 32.926 31.700 -0.228 0.000 0.898 101 I N 1.260 121.923 120.570 0.154 0.000 2.315 101 I HA -0.238 3.936 4.170 0.008 0.000 0.251 101 I C 1.967 178.001 176.117 -0.139 0.000 1.125 101 I CA 1.874 63.126 61.300 -0.080 0.000 1.392 101 I CB -0.592 37.361 38.000 -0.079 0.000 1.065 101 I HN 0.542 nan 8.210 nan 0.000 0.424 102 K N -0.575 119.706 120.400 -0.199 0.000 2.366 102 K HA -0.188 4.137 4.320 0.008 0.000 0.198 102 K C 1.989 178.173 176.600 -0.693 0.000 1.044 102 K CA 0.751 56.807 56.287 -0.385 0.000 0.973 102 K CB 0.008 32.263 32.500 -0.409 0.000 0.767 102 K HN 0.141 nan 8.250 nan 0.000 0.475 103 Y N 1.057 121.025 120.300 -0.555 0.000 2.314 103 Y HA -0.048 4.506 4.550 0.006 0.000 0.293 103 Y C 1.821 177.666 175.900 -0.091 0.000 1.129 103 Y CA 0.459 58.360 58.100 -0.332 0.000 1.201 103 Y CB -0.155 38.305 38.460 -0.001 0.000 0.999 103 Y HN 0.002 nan 8.280 nan 0.000 0.541 104 L N -0.314 120.948 121.223 0.065 0.000 2.275 104 L HA -0.181 4.164 4.340 0.008 0.000 0.215 104 L C 2.287 179.181 176.870 0.040 0.000 1.119 104 L CA 1.393 56.266 54.840 0.056 0.000 0.790 104 L CB -0.308 41.716 42.059 -0.058 0.000 0.919 104 L HN 0.287 nan 8.230 nan 0.000 0.443 105 E N 0.130 120.298 120.200 -0.054 0.000 2.060 105 E HA -0.155 4.200 4.350 0.008 0.000 0.189 105 E C 2.239 178.920 176.600 0.135 0.000 0.974 105 E CA 0.601 56.997 56.400 -0.006 0.000 0.808 105 E CB 0.099 29.753 29.700 -0.077 0.000 0.768 105 E HN 0.229 nan 8.360 nan 0.000 0.453 106 F N 1.245 121.189 119.950 -0.010 0.000 2.087 106 F HA -0.227 4.302 4.527 0.004 0.000 0.299 106 F C 2.462 178.258 175.800 -0.007 0.000 1.100 106 F CA 0.971 58.910 58.000 -0.101 0.000 1.226 106 F CB -1.120 37.678 39.000 -0.337 0.000 0.983 106 F HN 0.154 nan 8.300 nan 0.000 0.479 107 I N -0.449 120.253 120.570 0.221 0.000 2.252 107 I HA -0.255 3.919 4.170 0.008 0.000 0.245 107 I C 2.353 178.549 176.117 0.130 0.000 1.102 107 I CA 1.333 62.727 61.300 0.156 0.000 1.385 107 I CB -0.427 37.672 38.000 0.165 0.000 1.064 107 I HN -0.022 nan 8.210 nan 0.000 0.414 108 S N 0.623 116.406 115.700 0.139 0.000 2.370 108 S HA -0.203 4.272 4.470 0.008 0.000 0.226 108 S C 1.626 176.302 174.600 0.127 0.000 1.033 108 S CA 1.683 59.956 58.200 0.121 0.000 1.011 108 S CB -0.492 62.784 63.200 0.125 0.000 0.852 108 S HN 0.537 nan 8.310 nan 0.000 0.457 109 D N 1.527 122.015 120.400 0.148 0.000 2.123 109 D HA 0.105 4.749 4.640 0.008 0.000 0.200 109 D C 2.187 178.586 176.300 0.166 0.000 0.976 109 D CA 1.077 55.172 54.000 0.159 0.000 0.831 109 D CB -0.554 40.347 40.800 0.168 0.000 0.974 109 D HN 0.352 nan 8.370 nan 0.000 0.469 110 A N 0.872 123.777 122.820 0.142 0.000 1.908 110 A HA -0.180 4.144 4.320 0.008 0.000 0.218 110 A C 2.358 180.020 177.584 0.130 0.000 1.181 110 A CA 1.065 53.175 52.037 0.122 0.000 0.627 110 A CB -0.770 18.278 19.000 0.080 0.000 0.818 110 A HN 0.200 nan 8.150 nan 0.000 0.445 111 I N -0.947 119.684 120.570 0.102 0.000 2.163 111 I HA -0.233 3.941 4.170 0.008 0.000 0.240 111 I C 2.138 178.287 176.117 0.053 0.000 1.081 111 I CA 1.419 62.759 61.300 0.066 0.000 1.353 111 I CB -0.259 37.777 38.000 0.061 0.000 1.054 111 I HN 0.236 nan 8.210 nan 0.000 0.407 112 I N 0.006 120.640 120.570 0.106 0.000 2.756 112 I HA -0.280 3.895 4.170 0.008 0.000 0.262 112 I C 2.388 178.599 176.117 0.157 0.000 1.225 112 I CA 1.216 62.593 61.300 0.128 0.000 1.472 112 I CB -0.442 37.676 38.000 0.196 0.000 1.094 112 I HN 0.285 nan 8.210 nan 0.000 0.454 113 H N -0.311 118.816 119.070 0.095 0.000 2.329 113 H HA -0.031 4.529 4.556 0.006 0.000 0.306 113 H C 2.191 177.574 175.328 0.092 0.000 1.062 113 H CA 1.513 57.646 56.048 0.140 0.000 1.364 113 H CB -0.204 29.625 29.762 0.111 0.000 1.409 113 H HN 0.006 nan 8.280 nan 0.000 0.519 114 V N 0.939 120.860 119.914 0.011 0.000 2.317 114 V HA -0.294 3.830 4.120 0.008 0.000 0.251 114 V C 2.645 178.693 176.094 -0.076 0.000 1.065 114 V CA 2.044 64.314 62.300 -0.049 0.000 1.049 114 V CB -0.742 31.098 31.823 0.029 0.000 0.651 114 V HN 0.391 nan 8.190 nan 0.000 0.450 115 L N -1.134 120.007 121.223 -0.137 0.000 2.127 115 L HA -0.196 4.148 4.340 0.008 0.000 0.211 115 L C 2.570 179.374 176.870 -0.111 0.000 1.089 115 L CA 1.538 56.208 54.840 -0.284 0.000 0.757 115 L CB -0.695 40.818 42.059 -0.910 0.000 0.899 115 L HN 0.417 nan 8.230 nan 0.000 0.434 116 H N -1.679 117.456 119.070 0.108 0.000 2.299 116 H HA -0.119 4.441 4.556 0.006 0.000 0.302 116 H C 2.552 177.883 175.328 0.006 0.000 1.078 116 H CA 1.640 57.778 56.048 0.151 0.000 1.323 116 H CB -0.434 29.383 29.762 0.092 0.000 1.381 116 H HN 0.293 nan 8.280 nan 0.000 0.498 117 S N 0.492 116.178 115.700 -0.022 0.000 2.351 117 S HA -0.171 4.303 4.470 0.008 0.000 0.220 117 S C 2.072 176.599 174.600 -0.122 0.000 1.035 117 S CA 1.775 59.910 58.200 -0.109 0.000 1.031 117 S CB 0.027 63.092 63.200 -0.224 0.000 0.928 117 S HN 0.308 nan 8.310 nan 0.000 0.433 118 K N -0.552 119.740 120.400 -0.180 0.000 2.155 118 K HA 0.023 4.347 4.320 0.008 0.000 0.203 118 K C 0.134 176.410 176.600 -0.541 0.000 1.052 118 K CA 0.987 57.048 56.287 -0.376 0.000 0.948 118 K CB -0.010 32.226 32.500 -0.441 0.000 0.728 118 K HN 0.547 nan 8.250 nan 0.000 0.448 119 H N 0.064 119.137 119.070 0.005 0.000 2.317 119 H HA 0.140 4.700 4.556 0.007 0.000 0.231 119 H C -2.447 172.948 175.328 0.112 0.000 1.442 119 H CA -2.030 54.044 56.048 0.043 0.000 1.336 119 H CB 0.446 30.222 29.762 0.022 0.000 1.533 119 H HN 0.019 nan 8.280 nan 0.000 0.522 120 P HA 0.082 nan 4.420 nan 0.000 0.252 120 P C 0.850 178.217 177.300 0.111 0.000 1.694 120 P CA 0.837 64.004 63.100 0.111 0.000 1.163 120 P CB 0.037 31.756 31.700 0.032 0.000 1.934 121 G N 2.560 111.455 108.800 0.158 0.000 2.367 121 G HA2 -0.145 3.820 3.960 0.008 0.000 0.181 121 G HA3 -0.145 3.820 3.960 0.008 0.000 0.181 121 G C 0.388 175.369 174.900 0.134 0.000 1.000 121 G CA -0.351 44.817 45.100 0.113 0.000 0.693 121 G HN 0.424 nan 8.290 nan 0.000 0.480 122 D N -0.208 120.308 120.400 0.193 0.000 2.538 122 D HA 0.369 5.013 4.640 0.008 0.000 0.231 122 D C -0.583 175.857 176.300 0.233 0.000 1.229 122 D CA -0.288 53.809 54.000 0.162 0.000 0.828 122 D CB 0.164 41.032 40.800 0.113 0.000 1.035 122 D HN 0.309 nan 8.370 nan 0.000 0.495 123 F N 0.316 120.312 119.950 0.077 0.000 2.646 123 F HA 0.578 5.110 4.527 0.010 0.000 0.364 123 F C 0.430 176.296 175.800 0.109 0.000 1.137 123 F CA -0.860 57.168 58.000 0.046 0.000 1.085 123 F CB 0.632 39.618 39.000 -0.023 0.000 1.331 123 F HN -0.114 nan 8.300 nan 0.000 0.472 124 G N 2.343 111.066 108.800 -0.128 0.000 2.486 124 G HA2 0.349 4.314 3.960 0.008 0.000 0.272 124 G HA3 0.349 4.314 3.960 0.008 0.000 0.272 124 G C 0.825 175.593 174.900 -0.219 0.000 1.426 124 G CA -0.113 44.903 45.100 -0.140 0.000 1.058 124 G HN 0.946 nan 8.290 nan 0.000 0.531 125 A N -0.476 122.265 122.820 -0.132 0.000 1.872 125 A HA -0.010 4.314 4.320 0.008 0.000 0.214 125 A C 2.063 179.571 177.584 -0.127 0.000 1.187 125 A CA 2.225 54.188 52.037 -0.123 0.000 0.614 125 A CB -0.537 18.417 19.000 -0.078 0.000 0.826 125 A HN 0.681 nan 8.150 nan 0.000 0.442 126 D N 0.514 120.856 120.400 -0.096 0.000 2.103 126 D HA -0.011 4.633 4.640 0.008 0.000 0.199 126 D C 1.929 178.184 176.300 -0.074 0.000 0.978 126 D CA 1.671 55.628 54.000 -0.071 0.000 0.829 126 D CB -0.868 39.905 40.800 -0.045 0.000 0.981 126 D HN 0.322 nan 8.370 nan 0.000 0.464 127 A N 0.699 123.475 122.820 -0.074 0.000 1.865 127 A HA -0.273 4.051 4.320 0.008 0.000 0.217 127 A C 2.359 179.932 177.584 -0.018 0.000 1.191 127 A CA 2.282 54.324 52.037 0.007 0.000 0.623 127 A CB -1.140 17.967 19.000 0.178 0.000 0.826 127 A HN 0.402 nan 8.150 nan 0.000 0.444 128 Q N -0.663 118.920 119.800 -0.362 0.000 2.112 128 Q HA -0.173 4.171 4.340 0.008 0.000 0.206 128 Q C 2.059 178.007 176.000 -0.086 0.000 0.987 128 Q CA 1.872 57.430 55.803 -0.407 0.000 0.858 128 Q CB -0.565 27.840 28.738 -0.556 0.000 0.905 128 Q HN 0.626 nan 8.270 nan 0.000 0.420 129 G N 0.275 109.018 108.800 -0.095 0.000 2.511 129 G HA2 -0.281 3.684 3.960 0.008 0.000 0.216 129 G HA3 -0.281 3.684 3.960 0.008 0.000 0.216 129 G C 1.423 176.288 174.900 -0.058 0.000 1.218 129 G CA 1.103 46.166 45.100 -0.062 0.000 0.788 129 G HN 0.517 nan 8.290 nan 0.000 0.560 130 A N -0.321 122.460 122.820 -0.066 0.000 2.014 130 A HA 0.142 4.467 4.320 0.008 0.000 0.218 130 A C 2.275 179.811 177.584 -0.080 0.000 1.163 130 A CA 2.085 54.054 52.037 -0.112 0.000 0.652 130 A CB -0.278 18.659 19.000 -0.105 0.000 0.808 130 A HN 0.424 nan 8.150 nan 0.000 0.449 131 M N -0.217 119.403 119.600 0.034 0.000 2.236 131 M HA -0.024 4.460 4.480 0.008 0.000 0.266 131 M C 1.883 178.211 176.300 0.046 0.000 1.070 131 M CA 2.263 57.613 55.300 0.084 0.000 1.137 131 M CB -0.879 31.862 32.600 0.236 0.000 1.378 131 M HN 0.292 nan 8.290 nan 0.000 0.426 132 T N 0.589 115.170 114.554 0.045 0.000 2.674 132 T HA -0.158 4.196 4.350 0.008 0.000 0.265 132 T C 1.806 176.507 174.700 0.000 0.000 1.039 132 T CA 1.754 63.875 62.100 0.035 0.000 1.150 132 T CB -0.286 68.603 68.868 0.034 0.000 0.864 132 T HN 0.423 nan 8.240 nan 0.000 0.427 133 K N 0.988 121.359 120.400 -0.049 0.000 2.160 133 K HA -0.081 4.244 4.320 0.008 0.000 0.206 133 K C 2.487 179.034 176.600 -0.088 0.000 1.047 133 K CA 1.339 57.575 56.287 -0.086 0.000 0.930 133 K CB -0.239 32.158 32.500 -0.172 0.000 0.720 133 K HN 0.337 nan 8.250 nan 0.000 0.450 134 A N 0.565 123.315 122.820 -0.116 0.000 2.021 134 A HA 0.019 4.344 4.320 0.008 0.000 0.216 134 A C 1.943 179.561 177.584 0.057 0.000 1.163 134 A CA 0.606 52.602 52.037 -0.069 0.000 0.676 134 A CB -0.150 18.768 19.000 -0.136 0.000 0.818 134 A HN 0.139 nan 8.150 nan 0.000 0.453 135 L N -0.868 120.378 121.223 0.038 0.000 2.179 135 L HA -0.088 4.257 4.340 0.008 0.000 0.208 135 L C 2.455 179.425 176.870 0.166 0.000 1.096 135 L CA 0.976 55.872 54.840 0.092 0.000 0.779 135 L CB -0.305 41.781 42.059 0.046 0.000 0.922 135 L HN 0.494 nan 8.230 nan 0.000 0.443 136 E N 0.238 120.492 120.200 0.090 0.000 2.028 136 E HA -0.273 4.082 4.350 0.008 0.000 0.191 136 E C 2.171 178.818 176.600 0.077 0.000 0.988 136 E CA 1.094 57.534 56.400 0.067 0.000 0.799 136 E CB -0.120 29.598 29.700 0.030 0.000 0.755 136 E HN 0.323 nan 8.360 nan 0.000 0.447 137 L N 0.670 121.950 121.223 0.095 0.000 2.189 137 L HA -0.204 4.140 4.340 0.008 0.000 0.214 137 L C 2.184 179.147 176.870 0.156 0.000 1.097 137 L CA 1.019 55.939 54.840 0.132 0.000 0.764 137 L CB -0.177 42.004 42.059 0.203 0.000 0.900 137 L HN 0.113 nan 8.230 nan 0.000 0.436 138 F N 0.473 120.408 119.950 -0.025 0.000 2.039 138 F HA -0.183 4.348 4.527 0.005 0.000 0.294 138 F C 2.658 178.377 175.800 -0.134 0.000 1.130 138 F CA 1.642 59.557 58.000 -0.141 0.000 1.189 138 F CB -0.505 38.410 39.000 -0.143 0.000 0.983 138 F HN -0.105 nan 8.300 nan 0.000 0.471 139 R N 0.155 120.497 120.500 -0.263 0.000 2.103 139 R HA -0.255 4.090 4.340 0.008 0.000 0.242 139 R C 2.092 178.219 176.300 -0.289 0.000 1.142 139 R CA 1.808 57.691 56.100 -0.362 0.000 0.960 139 R CB -0.859 29.366 30.300 -0.125 0.000 0.858 139 R HN 0.414 nan 8.270 nan 0.000 0.439 140 N N 0.476 119.090 118.700 -0.144 0.000 2.244 140 N HA -0.145 4.600 4.740 0.008 0.000 0.183 140 N C 1.129 176.588 175.510 -0.086 0.000 1.016 140 N CA 1.422 54.420 53.050 -0.086 0.000 0.866 140 N CB 0.021 38.496 38.487 -0.021 0.000 0.980 140 N HN 0.100 nan 8.380 nan 0.000 0.430 141 D N -0.213 120.125 120.400 -0.104 0.000 2.194 141 D HA 0.010 4.654 4.640 0.008 0.000 0.204 141 D C 1.866 178.093 176.300 -0.122 0.000 0.964 141 D CA 0.536 54.511 54.000 -0.041 0.000 0.846 141 D CB 0.041 40.910 40.800 0.115 0.000 0.962 141 D HN 0.388 nan 8.370 nan 0.000 0.490 142 I N 0.958 121.350 120.570 -0.297 0.000 2.286 142 I HA -0.178 3.996 4.170 0.008 0.000 0.245 142 I C 2.418 178.380 176.117 -0.258 0.000 1.104 142 I CA 0.758 61.841 61.300 -0.360 0.000 1.397 142 I CB -0.393 37.202 38.000 -0.675 0.000 1.072 142 I HN -0.096 nan 8.210 nan 0.000 0.417 143 A N 1.093 123.769 122.820 -0.240 0.000 1.978 143 A HA -0.153 4.171 4.320 0.008 0.000 0.220 143 A C 2.542 180.132 177.584 0.010 0.000 1.170 143 A CA 1.888 53.863 52.037 -0.103 0.000 0.636 143 A CB -0.615 18.342 19.000 -0.072 0.000 0.810 143 A HN 0.455 nan 8.150 nan 0.000 0.448 144 A N 0.170 122.981 122.820 -0.015 0.000 1.898 144 A HA -0.100 4.224 4.320 0.008 0.000 0.216 144 A C 1.994 179.606 177.584 0.046 0.000 1.181 144 A CA 1.578 53.625 52.037 0.018 0.000 0.620 144 A CB -0.254 18.751 19.000 0.009 0.000 0.819 144 A HN 0.438 nan 8.150 nan 0.000 0.442 145 K N -1.406 119.025 120.400 0.052 0.000 2.366 145 K HA -0.013 4.312 4.320 0.008 0.000 0.198 145 K C 1.497 178.185 176.600 0.147 0.000 1.044 145 K CA 0.699 57.033 56.287 0.079 0.000 0.973 145 K CB -0.447 32.092 32.500 0.065 0.000 0.767 145 K HN 0.531 nan 8.250 nan 0.000 0.475 146 Y N 2.295 122.575 120.300 -0.032 0.000 2.220 146 Y HA -0.032 4.523 4.550 0.008 0.000 0.291 146 Y C 2.520 178.448 175.900 0.046 0.000 1.129 146 Y CA 0.769 58.869 58.100 -0.000 0.000 1.161 146 Y CB -0.113 38.351 38.460 0.007 0.000 0.997 146 Y HN -0.002 nan 8.280 nan 0.000 0.522 147 K N 0.435 120.932 120.400 0.161 0.000 2.097 147 K HA -0.205 4.119 4.320 0.008 0.000 0.206 147 K C 1.738 178.371 176.600 0.055 0.000 1.049 147 K CA 1.704 58.044 56.287 0.089 0.000 0.933 147 K CB -0.017 32.520 32.500 0.062 0.000 0.717 147 K HN 0.361 nan 8.250 nan 0.000 0.442 148 E N 0.598 120.828 120.200 0.049 0.000 2.051 148 E HA -0.166 4.188 4.350 0.008 0.000 0.192 148 E C 1.787 178.397 176.600 0.016 0.000 0.991 148 E CA 1.382 57.798 56.400 0.027 0.000 0.799 148 E CB -0.058 29.654 29.700 0.020 0.000 0.748 148 E HN 0.290 nan 8.360 nan 0.000 0.449 149 L N -0.206 121.022 121.223 0.009 0.000 2.622 149 L HA 0.112 4.457 4.340 0.008 0.000 0.233 149 L C 1.327 178.207 176.870 0.016 0.000 1.156 149 L CA 0.322 55.158 54.840 -0.008 0.000 0.866 149 L CB -0.623 41.401 42.059 -0.058 0.000 0.980 149 L HN 0.282 nan 8.230 nan 0.000 0.448 150 G N 0.788 109.607 108.800 0.031 0.000 2.249 150 G HA2 -0.356 3.609 3.960 0.008 0.000 0.273 150 G HA3 -0.356 3.609 3.960 0.008 0.000 0.273 150 G C 0.073 175.004 174.900 0.052 0.000 1.036 150 G CA -0.084 45.035 45.100 0.032 0.000 0.824 150 G HN 0.341 nan 8.290 nan 0.000 0.504 151 F N 1.829 121.702 119.950 -0.129 0.000 2.439 151 F HA 0.473 5.004 4.527 0.007 0.000 0.356 151 F C 1.005 176.738 175.800 -0.111 0.000 1.161 151 F CA 0.012 57.904 58.000 -0.180 0.000 1.151 151 F CB 0.121 38.901 39.000 -0.367 0.000 1.222 151 F HN 0.746 nan 8.300 nan 0.000 0.558 152 Q N 2.881 122.532 119.800 -0.249 0.000 3.166 152 Q HA 0.136 4.480 4.340 0.008 0.000 0.034 152 Q C -0.518 175.440 176.000 -0.069 0.000 1.672 152 Q CA 0.989 56.664 55.803 -0.213 0.000 0.271 152 Q CB -1.643 26.887 28.738 -0.345 0.000 0.583 152 Q HN 1.165 nan 8.270 nan 0.000 0.322 153 G N 0.000 108.765 108.800 -0.058 0.000 5.446 153 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 153 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 153 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925