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 2hil_1_O DATA FIRST_RESID 2 DATA SEQUENCE TLIELMIVIA IVGILAAVAL PAYQDYTARA QVSEAILLAE GQKSAVTEYY DATA SEQUENCE LNHGKWPENN TSAGVASSPT DIKGKYVKEV EVKNGVVTAT MLSSGVNNEI DATA SEQUENCE KGKKLSLWAR RENGSVKWFc GQPVTRTDDD TVADAKDGKE IDTKHLPSTc DATA SEQUENCE RDNFDAK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.699 174.700 -0.001 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 3 L N 2.568 123.790 121.223 -0.001 0.000 2.505 3 L HA 0.554 4.893 4.340 -0.001 0.000 0.279 3 L C 0.572 177.440 176.870 -0.002 0.000 1.211 3 L CA 0.205 55.044 54.840 -0.002 0.000 1.059 3 L CB -0.342 41.717 42.059 -0.002 0.000 1.340 3 L HN 0.565 nan 8.230 nan 0.000 0.447 4 I N 0.428 120.997 120.570 -0.002 0.000 4.403 4 I HA 0.072 4.242 4.170 -0.001 0.000 0.331 4 I C 1.652 177.768 176.117 -0.002 0.000 1.327 4 I CA 0.107 61.405 61.300 -0.002 0.000 1.175 4 I CB 0.627 38.626 38.000 -0.002 0.000 1.165 4 I HN 0.543 nan 8.210 nan 0.000 0.413 5 E N 0.597 120.796 120.200 -0.003 0.000 2.106 5 E HA -0.202 4.148 4.350 -0.001 0.000 0.192 5 E C 1.928 178.526 176.600 -0.003 0.000 0.984 5 E CA 1.173 57.572 56.400 -0.003 0.000 0.806 5 E CB 0.076 29.774 29.700 -0.003 0.000 0.750 5 E HN 0.367 nan 8.360 nan 0.000 0.458 6 L N -0.136 121.085 121.223 -0.003 0.000 2.109 6 L HA 0.020 4.360 4.340 -0.001 0.000 0.207 6 L C 2.172 179.040 176.870 -0.003 0.000 1.086 6 L CA 1.419 56.257 54.840 -0.003 0.000 0.760 6 L CB -0.172 41.885 42.059 -0.003 0.000 0.910 6 L HN 0.238 nan 8.230 nan 0.000 0.437 7 M N -1.406 118.192 119.600 -0.003 0.000 2.200 7 M HA -0.140 4.340 4.480 -0.001 0.000 0.265 7 M C 2.047 178.345 176.300 -0.003 0.000 1.066 7 M CA 1.690 56.989 55.300 -0.003 0.000 1.127 7 M CB 0.002 32.601 32.600 -0.002 0.000 1.379 7 M HN 0.259 nan 8.290 nan 0.000 0.420 8 I N -0.848 119.720 120.570 -0.003 0.000 2.333 8 I HA -0.197 3.972 4.170 -0.001 0.000 0.246 8 I C 2.023 178.137 176.117 -0.004 0.000 1.106 8 I CA 0.654 61.952 61.300 -0.003 0.000 1.411 8 I CB -0.176 37.822 38.000 -0.003 0.000 1.082 8 I HN 0.067 nan 8.210 nan 0.000 0.420 9 V N 0.621 120.532 119.914 -0.005 0.000 2.809 9 V HA -0.204 3.915 4.120 -0.001 0.000 0.256 9 V C 2.226 178.316 176.094 -0.007 0.000 1.080 9 V CA 1.279 63.575 62.300 -0.006 0.000 1.102 9 V CB -0.215 31.604 31.823 -0.006 0.000 0.705 9 V HN 0.338 nan 8.190 nan 0.000 0.475 10 I N 0.461 121.028 120.570 -0.006 0.000 2.761 10 I HA 0.013 4.183 4.170 -0.001 0.000 0.261 10 I C 2.146 178.260 176.117 -0.006 0.000 1.198 10 I CA 1.389 62.685 61.300 -0.006 0.000 1.482 10 I CB -0.137 37.860 38.000 -0.005 0.000 1.100 10 I HN 0.165 nan 8.210 nan 0.000 0.445 11 A N -0.100 122.717 122.820 -0.005 0.000 2.220 11 A HA 0.154 4.473 4.320 -0.001 0.000 0.211 11 A C 2.080 179.661 177.584 -0.005 0.000 1.176 11 A CA 0.672 52.706 52.037 -0.004 0.000 0.834 11 A CB -0.737 18.261 19.000 -0.003 0.000 0.868 11 A HN 0.563 nan 8.150 nan 0.000 0.488 12 I N -3.936 116.630 120.570 -0.006 0.000 2.852 12 I HA 0.050 4.219 4.170 -0.001 0.000 0.264 12 I C 1.592 177.703 176.117 -0.009 0.000 1.179 12 I CA 0.654 61.950 61.300 -0.007 0.000 1.480 12 I CB -0.184 37.811 38.000 -0.007 0.000 1.111 12 I HN -0.072 nan 8.210 nan 0.000 0.441 13 V N 2.326 122.234 119.914 -0.010 0.000 2.548 13 V HA -0.020 4.099 4.120 -0.001 0.000 0.249 13 V C 2.770 178.856 176.094 -0.013 0.000 1.055 13 V CA 1.884 64.175 62.300 -0.014 0.000 1.065 13 V CB -1.136 30.678 31.823 -0.015 0.000 0.681 13 V HN 0.617 nan 8.190 nan 0.000 0.462 14 G N 1.242 110.037 108.800 -0.009 0.000 2.421 14 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.216 14 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.216 14 G C 1.520 176.418 174.900 -0.005 0.000 1.171 14 G CA 1.230 46.327 45.100 -0.007 0.000 0.775 14 G HN 0.668 nan 8.290 nan 0.000 0.543 15 I N -1.788 118.779 120.570 -0.004 0.000 2.761 15 I HA 0.191 4.360 4.170 -0.001 0.000 0.261 15 I C 2.372 178.487 176.117 -0.004 0.000 1.198 15 I CA 0.483 61.782 61.300 -0.002 0.000 1.482 15 I CB -0.129 37.870 38.000 -0.002 0.000 1.100 15 I HN 0.067 nan 8.210 nan 0.000 0.445 16 L N 1.812 123.030 121.223 -0.009 0.000 2.093 16 L HA 0.016 4.355 4.340 -0.001 0.000 0.208 16 L C 2.699 179.560 176.870 -0.015 0.000 1.085 16 L CA 1.924 56.756 54.840 -0.013 0.000 0.755 16 L CB -0.547 41.502 42.059 -0.018 0.000 0.904 16 L HN 0.325 nan 8.230 nan 0.000 0.435 17 A N -0.832 121.978 122.820 -0.016 0.000 1.930 17 A HA -0.044 4.275 4.320 -0.001 0.000 0.217 17 A C 2.398 179.981 177.584 -0.001 0.000 1.175 17 A CA 1.409 53.435 52.037 -0.017 0.000 0.627 17 A CB -0.905 18.085 19.000 -0.018 0.000 0.815 17 A HN 0.488 nan 8.150 nan 0.000 0.443 18 A N -0.665 122.157 122.820 0.003 0.000 1.969 18 A HA 0.089 4.408 4.320 -0.001 0.000 0.218 18 A C 2.116 179.709 177.584 0.015 0.000 1.169 18 A CA 1.629 53.673 52.037 0.011 0.000 0.635 18 A CB -0.569 18.436 19.000 0.009 0.000 0.810 18 A HN 0.352 nan 8.150 nan 0.000 0.445 19 V N -0.642 119.277 119.914 0.009 0.000 2.649 19 V HA -0.064 4.056 4.120 -0.001 0.000 0.248 19 V C 2.745 178.850 176.094 0.017 0.000 1.054 19 V CA 1.512 63.819 62.300 0.012 0.000 1.073 19 V CB -0.709 31.117 31.823 0.004 0.000 0.699 19 V HN 0.547 nan 8.190 nan 0.000 0.463 20 A N -0.702 122.124 122.820 0.010 0.000 2.208 20 A HA 0.092 4.411 4.320 -0.001 0.000 0.209 20 A C 2.058 179.674 177.584 0.054 0.000 1.161 20 A CA 0.520 52.565 52.037 0.014 0.000 0.782 20 A CB -0.235 18.748 19.000 -0.027 0.000 0.816 20 A HN 0.364 nan 8.150 nan 0.000 0.477 21 L N 0.604 121.860 121.223 0.055 0.000 2.023 21 L HA -0.028 4.311 4.340 -0.001 0.000 0.205 21 L C -0.539 176.395 176.870 0.108 0.000 1.073 21 L CA 2.316 57.206 54.840 0.084 0.000 0.745 21 L CB -1.528 40.565 42.059 0.057 0.000 0.900 21 L HN 0.246 nan 8.230 nan 0.000 0.435 22 P HA -0.065 nan 4.420 nan 0.000 0.222 22 P C 1.356 178.715 177.300 0.097 0.000 1.153 22 P CA 1.396 64.543 63.100 0.078 0.000 0.798 22 P CB 0.091 31.824 31.700 0.055 0.000 0.796 23 A N -0.675 122.208 122.820 0.105 0.000 1.873 23 A HA -0.180 4.139 4.320 -0.001 0.000 0.215 23 A C 2.328 180.030 177.584 0.196 0.000 1.186 23 A CA 1.126 53.234 52.037 0.119 0.000 0.616 23 A CB -1.813 17.235 19.000 0.079 0.000 0.823 23 A HN 0.145 nan 8.150 nan 0.000 0.442 24 Y N -0.506 119.832 120.300 0.064 0.000 2.314 24 Y HA -0.158 4.391 4.550 -0.000 0.000 0.293 24 Y C 2.560 178.527 175.900 0.112 0.000 1.129 24 Y CA 1.637 59.797 58.100 0.101 0.000 1.201 24 Y CB 0.089 38.583 38.460 0.057 0.000 0.999 24 Y HN 0.312 nan 8.280 nan 0.000 0.541 25 Q N 0.092 119.966 119.800 0.124 0.000 2.230 25 Q HA -0.136 4.203 4.340 -0.001 0.000 0.202 25 Q C 1.170 177.184 176.000 0.024 0.000 0.963 25 Q CA 1.593 57.415 55.803 0.032 0.000 0.866 25 Q CB 0.011 28.785 28.738 0.061 0.000 0.931 25 Q HN 0.449 nan 8.270 nan 0.000 0.452 26 D N -2.070 118.378 120.400 0.080 0.000 2.380 26 D HA -0.048 4.591 4.640 -0.001 0.000 0.212 26 D C 1.180 177.519 176.300 0.065 0.000 1.021 26 D CA 0.165 54.223 54.000 0.098 0.000 0.884 26 D CB -0.026 40.841 40.800 0.111 0.000 1.001 26 D HN 0.216 nan 8.370 nan 0.000 0.506 27 Y N 1.883 122.157 120.300 -0.043 0.000 2.181 27 Y HA -0.221 4.329 4.550 -0.001 0.000 0.288 27 Y C 2.214 178.020 175.900 -0.158 0.000 1.146 27 Y CA 1.606 59.664 58.100 -0.069 0.000 1.164 27 Y CB -0.377 38.057 38.460 -0.043 0.000 0.982 27 Y HN -0.156 nan 8.280 nan 0.000 0.515 28 T N 0.398 114.820 114.554 -0.221 0.000 2.674 28 T HA -0.185 4.164 4.350 -0.001 0.000 0.265 28 T C 2.110 176.591 174.700 -0.365 0.000 1.039 28 T CA 1.701 63.568 62.100 -0.388 0.000 1.150 28 T CB -0.777 67.834 68.868 -0.429 0.000 0.864 28 T HN 0.488 nan 8.240 nan 0.000 0.427 29 A N 1.381 124.045 122.820 -0.259 0.000 1.902 29 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 29 A C 2.258 179.700 177.584 -0.238 0.000 1.181 29 A CA 1.802 53.670 52.037 -0.282 0.000 0.623 29 A CB -0.605 18.216 19.000 -0.298 0.000 0.818 29 A HN 0.418 nan 8.150 nan 0.000 0.443 30 R N -0.557 119.860 120.500 -0.138 0.000 2.193 30 R HA -0.095 4.245 4.340 -0.001 0.000 0.229 30 R C 2.058 178.218 176.300 -0.234 0.000 1.110 30 R CA 1.173 57.205 56.100 -0.113 0.000 0.988 30 R CB -0.262 29.984 30.300 -0.090 0.000 0.871 30 R HN 0.501 nan 8.270 nan 0.000 0.458 31 A N 0.244 122.845 122.820 -0.366 0.000 1.935 31 A HA -0.087 4.232 4.320 -0.001 0.000 0.214 31 A C 1.823 179.210 177.584 -0.328 0.000 1.178 31 A CA 0.591 52.400 52.037 -0.380 0.000 0.640 31 A CB -0.062 18.645 19.000 -0.488 0.000 0.825 31 A HN 0.415 nan 8.150 nan 0.000 0.447 32 Q N -0.312 119.210 119.800 -0.464 0.000 2.297 32 Q HA -0.008 4.331 4.340 -0.001 0.000 0.204 32 Q C 1.714 177.572 176.000 -0.237 0.000 0.962 32 Q CA 1.207 56.642 55.803 -0.614 0.000 0.879 32 Q CB -0.111 28.082 28.738 -0.908 0.000 0.947 32 Q HN 0.474 nan 8.270 nan 0.000 0.462 33 V N -0.104 119.704 119.914 -0.178 0.000 2.599 33 V HA -0.112 4.007 4.120 -0.001 0.000 0.245 33 V C 1.905 177.970 176.094 -0.048 0.000 1.046 33 V CA 1.274 63.526 62.300 -0.080 0.000 1.065 33 V CB 0.024 31.819 31.823 -0.048 0.000 0.703 33 V HN 0.225 nan 8.190 nan 0.000 0.464 34 S N 0.028 115.684 115.700 -0.073 0.000 2.465 34 S HA -0.152 4.318 4.470 -0.001 0.000 0.241 34 S C 1.842 176.426 174.600 -0.026 0.000 1.000 34 S CA 1.054 59.223 58.200 -0.052 0.000 0.964 34 S CB -0.169 62.985 63.200 -0.077 0.000 0.763 34 S HN 0.566 nan 8.310 nan 0.000 0.512 35 E N 1.162 121.360 120.200 -0.004 0.000 2.166 35 E HA 0.236 4.586 4.350 -0.001 0.000 0.192 35 E C 2.296 178.915 176.600 0.031 0.000 0.967 35 E CA 0.730 57.151 56.400 0.035 0.000 0.840 35 E CB -0.629 29.142 29.700 0.117 0.000 0.795 35 E HN 0.426 nan 8.360 nan 0.000 0.470 36 A N 1.397 124.238 122.820 0.035 0.000 1.978 36 A HA -0.156 4.163 4.320 -0.001 0.000 0.220 36 A C 2.258 179.848 177.584 0.010 0.000 1.170 36 A CA 1.097 53.151 52.037 0.029 0.000 0.636 36 A CB -0.674 18.342 19.000 0.028 0.000 0.810 36 A HN 0.186 nan 8.150 nan 0.000 0.448 37 I N -0.830 119.740 120.570 0.001 0.000 2.353 37 I HA -0.155 4.014 4.170 -0.001 0.000 0.248 37 I C 2.252 178.348 176.117 -0.035 0.000 1.119 37 I CA 0.559 61.851 61.300 -0.014 0.000 1.417 37 I CB -0.176 37.815 38.000 -0.016 0.000 1.078 37 I HN 0.242 nan 8.210 nan 0.000 0.421 38 L N 0.427 121.633 121.223 -0.028 0.000 2.156 38 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 38 L C 2.269 179.114 176.870 -0.041 0.000 1.095 38 L CA 1.604 56.421 54.840 -0.039 0.000 0.770 38 L CB -0.586 41.458 42.059 -0.025 0.000 0.914 38 L HN 0.301 nan 8.230 nan 0.000 0.439 39 L N -0.888 120.320 121.223 -0.025 0.000 2.240 39 L HA -0.099 4.240 4.340 -0.001 0.000 0.211 39 L C 2.489 179.338 176.870 -0.035 0.000 1.106 39 L CA 0.880 55.706 54.840 -0.024 0.000 0.793 39 L CB -0.107 41.947 42.059 -0.008 0.000 0.927 39 L HN 0.218 nan 8.230 nan 0.000 0.446 40 A N -0.278 122.519 122.820 -0.038 0.000 1.897 40 A HA -0.101 4.218 4.320 -0.001 0.000 0.215 40 A C 1.161 178.675 177.584 -0.115 0.000 1.181 40 A CA 0.575 52.584 52.037 -0.048 0.000 0.620 40 A CB -0.259 18.727 19.000 -0.023 0.000 0.821 40 A HN 0.429 nan 8.150 nan 0.000 0.443 41 E N -2.263 117.852 120.200 -0.142 0.000 2.421 41 E HA 0.385 4.734 4.350 -0.001 0.000 0.253 41 E C 1.109 177.604 176.600 -0.174 0.000 1.277 41 E CA 0.161 56.427 56.400 -0.223 0.000 0.968 41 E CB -0.027 29.557 29.700 -0.194 0.000 1.040 41 E HN 0.589 nan 8.360 nan 0.000 0.512 42 G N -0.139 108.546 108.800 -0.191 0.000 2.189 42 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.267 42 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.267 42 G C 0.615 175.455 174.900 -0.099 0.000 0.975 42 G CA 0.798 45.825 45.100 -0.121 0.000 0.644 42 G HN 0.481 nan 8.290 nan 0.000 0.537 43 Q N -1.073 118.645 119.800 -0.137 0.000 2.189 43 Q HA 0.245 4.585 4.340 -0.001 0.000 0.223 43 Q C 2.034 177.965 176.000 -0.116 0.000 0.828 43 Q CA 0.064 55.820 55.803 -0.077 0.000 0.967 43 Q CB 0.484 29.191 28.738 -0.051 0.000 1.139 43 Q HN 0.503 nan 8.270 nan 0.000 0.497 44 K N 0.665 120.881 120.400 -0.307 0.000 2.076 44 K HA -0.052 4.267 4.320 -0.001 0.000 0.204 44 K C 2.249 178.838 176.600 -0.018 0.000 1.051 44 K CA 1.147 57.115 56.287 -0.532 0.000 0.949 44 K CB 0.016 31.848 32.500 -1.113 0.000 0.726 44 K HN -0.020 nan 8.250 nan 0.000 0.443 45 S N 1.126 116.808 115.700 -0.030 0.000 2.369 45 S HA -0.271 4.198 4.470 -0.001 0.000 0.225 45 S C 2.124 176.814 174.600 0.150 0.000 1.043 45 S CA 1.707 59.948 58.200 0.068 0.000 1.074 45 S CB -0.384 62.831 63.200 0.025 0.000 0.962 45 S HN 0.364 nan 8.310 nan 0.000 0.433 46 A N 0.838 123.739 122.820 0.135 0.000 1.873 46 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 46 A C 2.448 180.212 177.584 0.301 0.000 1.193 46 A CA 2.169 54.319 52.037 0.189 0.000 0.629 46 A CB -1.341 17.749 19.000 0.151 0.000 0.826 46 A HN 0.522 nan 8.150 nan 0.000 0.447 47 V N -0.333 119.789 119.914 0.347 0.000 2.332 47 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 47 V C 2.744 179.196 176.094 0.597 0.000 1.055 47 V CA 2.508 65.114 62.300 0.510 0.000 1.038 47 V CB -1.295 30.918 31.823 0.651 0.000 0.651 47 V HN 0.637 nan 8.190 nan 0.000 0.450 48 T N -0.798 114.104 114.554 0.580 0.000 2.674 48 T HA -0.200 4.149 4.350 -0.001 0.000 0.265 48 T C 1.936 176.836 174.700 0.333 0.000 1.039 48 T CA 1.722 64.117 62.100 0.491 0.000 1.150 48 T CB -0.217 68.927 68.868 0.461 0.000 0.864 48 T HN 0.394 nan 8.240 nan 0.000 0.427 49 E N 0.276 120.634 120.200 0.263 0.000 2.038 49 E HA -0.114 4.235 4.350 -0.001 0.000 0.195 49 E C 1.800 178.491 176.600 0.151 0.000 1.000 49 E CA 1.102 57.595 56.400 0.155 0.000 0.803 49 E CB -0.576 29.196 29.700 0.121 0.000 0.750 49 E HN 0.560 nan 8.360 nan 0.000 0.448 50 Y N -0.376 120.035 120.300 0.184 0.000 2.114 50 Y HA -0.335 4.214 4.550 -0.001 0.000 0.282 50 Y C 2.245 178.266 175.900 0.203 0.000 1.165 50 Y CA 2.152 60.404 58.100 0.253 0.000 1.148 50 Y CB -0.693 37.942 38.460 0.292 0.000 0.972 50 Y HN 0.236 nan 8.280 nan 0.000 0.504 51 Y N -0.585 119.873 120.300 0.264 0.000 2.114 51 Y HA -0.232 4.317 4.550 -0.001 0.000 0.284 51 Y C 2.131 177.923 175.900 -0.179 0.000 1.143 51 Y CA 1.752 59.799 58.100 -0.088 0.000 1.135 51 Y CB -0.693 37.460 38.460 -0.511 0.000 0.980 51 Y HN 0.125 nan 8.280 nan 0.000 0.499 52 L N 0.747 121.910 121.223 -0.100 0.000 2.083 52 L HA -0.223 4.116 4.340 -0.001 0.000 0.209 52 L C 1.910 178.600 176.870 -0.299 0.000 1.083 52 L CA 1.771 56.491 54.840 -0.200 0.000 0.752 52 L CB -1.421 40.613 42.059 -0.042 0.000 0.899 52 L HN 0.360 nan 8.230 nan 0.000 0.433 53 N N -1.847 116.635 118.700 -0.364 0.000 2.300 53 N HA -0.122 4.617 4.740 -0.001 0.000 0.179 53 N C 1.150 176.215 175.510 -0.741 0.000 1.016 53 N CA 0.816 53.520 53.050 -0.576 0.000 0.876 53 N CB 0.046 38.072 38.487 -0.768 0.000 0.979 53 N HN 0.529 nan 8.380 nan 0.000 0.432 54 H N -1.974 116.892 119.070 -0.340 0.000 2.855 54 H HA 0.304 4.859 4.556 -0.001 0.000 0.259 54 H C 1.226 176.366 175.328 -0.313 0.000 0.972 54 H CA 0.409 56.271 56.048 -0.310 0.000 1.213 54 H CB 1.071 30.616 29.762 -0.362 0.000 1.451 54 H HN 0.164 nan 8.280 nan 0.000 0.484 55 G N 0.515 109.047 108.800 -0.446 0.000 2.148 55 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.254 55 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.254 55 G C -0.036 174.577 174.900 -0.480 0.000 0.981 55 G CA 0.317 45.018 45.100 -0.666 0.000 0.670 55 G HN 0.242 nan 8.290 nan 0.000 0.528 56 K N -0.866 119.419 120.400 -0.193 0.000 2.422 56 K HA 0.601 4.920 4.320 -0.001 0.000 0.251 56 K C -0.487 176.275 176.600 0.270 0.000 0.933 56 K CA -0.881 55.450 56.287 0.074 0.000 0.798 56 K CB 0.882 33.487 32.500 0.175 0.000 1.238 56 K HN 0.213 nan 8.250 nan 0.000 0.428 57 W N 4.955 126.488 121.300 0.389 0.000 2.218 57 W HA 0.229 4.888 4.660 -0.001 0.000 0.326 57 W C -1.640 174.865 176.519 -0.022 0.000 1.276 57 W CA -1.535 55.961 57.345 0.252 0.000 1.210 57 W CB 0.474 30.005 29.460 0.119 0.000 1.143 57 W HN 0.367 nan 8.180 nan 0.000 0.563 58 P HA -0.109 nan 4.420 nan 0.000 0.266 58 P C 0.315 177.537 177.300 -0.130 0.000 1.215 58 P CA 0.581 63.392 63.100 -0.482 0.000 0.763 58 P CB 1.101 32.548 31.700 -0.421 0.000 0.806 59 E N 3.606 123.723 120.200 -0.138 0.000 2.110 59 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 59 E C 0.330 176.917 176.600 -0.022 0.000 0.988 59 E CA 1.148 57.528 56.400 -0.033 0.000 0.804 59 E CB 0.245 29.932 29.700 -0.021 0.000 0.745 59 E HN 0.666 nan 8.360 nan 0.000 0.458 60 N N -2.301 116.374 118.700 -0.041 0.000 3.039 60 N HA 0.096 4.836 4.740 -0.001 0.000 0.257 60 N C -0.230 175.276 175.510 -0.007 0.000 1.497 60 N CA -0.453 52.590 53.050 -0.012 0.000 0.861 60 N CB 0.085 38.569 38.487 -0.004 0.000 1.479 60 N HN -0.262 nan 8.380 nan 0.000 0.547 61 N N -0.758 117.950 118.700 0.013 0.000 2.060 61 N HA -0.181 4.558 4.740 -0.001 0.000 0.195 61 N C 0.904 176.432 175.510 0.029 0.000 1.028 61 N CA 2.524 55.589 53.050 0.025 0.000 0.861 61 N CB -0.552 37.950 38.487 0.025 0.000 1.029 61 N HN 0.666 nan 8.380 nan 0.000 0.428 62 T N -0.222 114.346 114.554 0.023 0.000 2.746 62 T HA -0.082 4.267 4.350 -0.001 0.000 0.267 62 T C 2.047 176.775 174.700 0.046 0.000 1.039 62 T CA 1.325 63.445 62.100 0.034 0.000 1.142 62 T CB -0.369 68.515 68.868 0.027 0.000 0.866 62 T HN 0.191 nan 8.240 nan 0.000 0.444 63 S N 1.506 117.212 115.700 0.010 0.000 2.356 63 S HA -0.052 4.418 4.470 -0.001 0.000 0.223 63 S C 2.494 177.118 174.600 0.041 0.000 1.032 63 S CA 1.016 59.208 58.200 -0.014 0.000 1.005 63 S CB -0.515 62.564 63.200 -0.202 0.000 0.867 63 S HN 0.603 nan 8.310 nan 0.000 0.449 64 A N 0.456 123.281 122.820 0.007 0.000 2.172 64 A HA 0.390 4.710 4.320 -0.001 0.000 0.216 64 A C 1.487 179.177 177.584 0.176 0.000 1.154 64 A CA 0.911 53.020 52.037 0.121 0.000 0.701 64 A CB -0.953 18.107 19.000 0.101 0.000 0.789 64 A HN 1.094 nan 8.150 nan 0.000 0.465 65 G N -1.024 107.856 108.800 0.133 0.000 2.341 65 G HA2 0.083 4.042 3.960 -0.001 0.000 0.278 65 G HA3 0.083 4.042 3.960 -0.001 0.000 0.278 65 G C -0.058 174.893 174.900 0.084 0.000 1.111 65 G CA 0.502 45.671 45.100 0.115 0.000 0.982 65 G HN 1.843 nan 8.290 nan 0.000 0.502 66 V N -3.444 116.508 119.914 0.064 0.000 3.159 66 V HA 0.946 5.065 4.120 -0.001 0.000 0.308 66 V C 0.870 176.985 176.094 0.035 0.000 1.190 66 V CA -0.789 61.539 62.300 0.047 0.000 1.037 66 V CB 1.328 33.179 31.823 0.045 0.000 1.060 66 V HN 2.143 nan 8.190 nan 0.000 0.437 67 A N 1.432 124.267 122.820 0.026 0.000 2.498 67 A HA 0.287 4.607 4.320 -0.001 0.000 0.287 67 A C 1.885 179.481 177.584 0.020 0.000 1.000 67 A CA 1.071 53.120 52.037 0.019 0.000 1.036 67 A CB -1.218 17.790 19.000 0.012 0.000 0.842 67 A HN 2.345 nan 8.150 nan 0.000 0.474 68 S N 1.872 117.584 115.700 0.021 0.000 2.461 68 S HA -0.025 4.445 4.470 -0.001 0.000 0.249 68 S C 1.290 175.899 174.600 0.015 0.000 1.012 68 S CA 1.750 59.962 58.200 0.019 0.000 0.982 68 S CB -0.107 63.105 63.200 0.019 0.000 0.764 68 S HN 0.913 nan 8.310 nan 0.000 0.506 69 S N 0.683 116.391 115.700 0.012 0.000 2.438 69 S HA 0.549 5.018 4.470 -0.001 0.000 0.316 69 S C -1.942 172.663 174.600 0.009 0.000 1.084 69 S CA -1.669 56.537 58.200 0.009 0.000 1.107 69 S CB 1.453 64.657 63.200 0.006 0.000 0.981 69 S HN 0.031 nan 8.310 nan 0.000 0.466 70 P HA -0.113 nan 4.420 nan 0.000 0.216 70 P C 1.187 178.490 177.300 0.005 0.000 1.157 70 P CA 1.452 64.557 63.100 0.009 0.000 0.880 70 P CB -0.031 31.674 31.700 0.009 0.000 0.791 71 T N -1.198 113.358 114.554 0.003 0.000 3.077 71 T HA -0.108 4.241 4.350 -0.001 0.000 0.269 71 T C 0.752 175.451 174.700 -0.003 0.000 1.146 71 T CA 1.329 63.428 62.100 -0.000 0.000 1.091 71 T CB -0.858 68.009 68.868 -0.001 0.000 0.892 71 T HN 0.185 nan 8.240 nan 0.000 0.533 72 D N 0.483 120.882 120.400 -0.000 0.000 2.340 72 D HA 0.170 4.809 4.640 -0.001 0.000 0.220 72 D C 0.712 177.010 176.300 -0.003 0.000 1.039 72 D CA 0.358 54.356 54.000 -0.002 0.000 0.866 72 D CB 0.088 40.889 40.800 0.002 0.000 0.913 72 D HN 0.411 nan 8.370 nan 0.000 0.523 73 I N 1.175 121.744 120.570 -0.002 0.000 3.399 73 I HA 0.124 4.293 4.170 -0.001 0.000 0.345 73 I C 0.394 176.507 176.117 -0.007 0.000 1.512 73 I CA -0.437 60.861 61.300 -0.004 0.000 1.047 73 I CB -0.108 37.892 38.000 0.002 0.000 1.552 73 I HN -0.104 nan 8.210 nan 0.000 0.494 74 K N 0.147 120.540 120.400 -0.012 0.000 2.240 74 K HA 0.878 5.197 4.320 -0.001 0.000 0.237 74 K C 0.141 176.722 176.600 -0.031 0.000 1.027 74 K CA -0.658 55.618 56.287 -0.018 0.000 0.937 74 K CB 1.699 34.187 32.500 -0.020 0.000 1.171 74 K HN 0.049 nan 8.250 nan 0.000 0.479 75 G N -0.383 108.390 108.800 -0.046 0.000 2.976 75 G HA2 0.189 4.149 3.960 -0.001 0.000 0.276 75 G HA3 0.189 4.149 3.960 -0.001 0.000 0.276 75 G C -0.402 174.410 174.900 -0.147 0.000 1.207 75 G CA -0.759 44.292 45.100 -0.082 0.000 0.803 75 G HN 0.542 nan 8.290 nan 0.000 0.572 76 K N -0.871 119.359 120.400 -0.282 0.000 2.062 76 K HA 0.047 4.366 4.320 -0.001 0.000 0.205 76 K C 1.532 177.820 176.600 -0.520 0.000 1.051 76 K CA 1.533 57.517 56.287 -0.505 0.000 0.941 76 K CB -0.060 31.916 32.500 -0.873 0.000 0.719 76 K HN 0.420 nan 8.250 nan 0.000 0.440 77 Y N 0.331 120.612 120.300 -0.031 0.000 2.444 77 Y HA 0.217 4.766 4.550 -0.001 0.000 0.249 77 Y C 0.381 176.262 175.900 -0.033 0.000 1.134 77 Y CA -0.649 57.429 58.100 -0.038 0.000 1.261 77 Y CB 0.625 39.055 38.460 -0.051 0.000 1.143 77 Y HN -0.278 nan 8.280 nan 0.000 0.523 78 V N 1.686 121.633 119.914 0.056 0.000 2.370 78 V HA 0.162 4.281 4.120 -0.001 0.000 0.279 78 V C 0.975 177.072 176.094 0.005 0.000 1.029 78 V CA -0.710 61.611 62.300 0.034 0.000 0.870 78 V CB 1.690 33.528 31.823 0.025 0.000 0.984 78 V HN 0.162 nan 8.190 nan 0.000 0.451 79 K N 3.680 124.087 120.400 0.011 0.000 2.418 79 K HA 0.079 4.399 4.320 -0.001 0.000 0.195 79 K C 0.517 177.118 176.600 0.000 0.000 1.035 79 K CA 0.900 57.188 56.287 0.001 0.000 1.003 79 K CB 0.399 32.902 32.500 0.005 0.000 0.793 79 K HN 0.958 nan 8.250 nan 0.000 0.494 80 E N -3.038 117.165 120.200 0.004 0.000 2.230 80 E HA 0.147 4.496 4.350 -0.001 0.000 0.261 80 E C -1.505 175.101 176.600 0.010 0.000 1.392 80 E CA -1.162 55.240 56.400 0.005 0.000 0.914 80 E CB 0.818 30.521 29.700 0.005 0.000 1.495 80 E HN -0.172 nan 8.360 nan 0.000 0.426 81 V N 0.539 120.460 119.914 0.011 0.000 2.697 81 V HA 0.383 4.502 4.120 -0.001 0.000 0.296 81 V C -1.194 174.912 176.094 0.020 0.000 1.140 81 V CA -0.507 61.803 62.300 0.016 0.000 0.921 81 V CB 1.507 33.337 31.823 0.011 0.000 1.036 81 V HN 0.692 nan 8.190 nan 0.000 0.438 82 E N 3.672 123.888 120.200 0.025 0.000 2.212 82 E HA 0.725 5.075 4.350 -0.001 0.000 0.268 82 E C -1.636 174.987 176.600 0.039 0.000 0.902 82 E CA -0.615 55.801 56.400 0.026 0.000 0.779 82 E CB 2.384 32.095 29.700 0.019 0.000 1.172 82 E HN 0.420 nan 8.360 nan 0.000 0.409 83 V N 4.800 124.738 119.914 0.040 0.000 2.350 83 V HA 0.288 4.408 4.120 -0.001 0.000 0.276 83 V C -0.328 175.787 176.094 0.036 0.000 1.028 83 V CA -0.397 61.937 62.300 0.056 0.000 0.860 83 V CB 1.230 33.093 31.823 0.066 0.000 0.990 83 V HN 0.603 nan 8.190 nan 0.000 0.453 84 K N 4.864 125.283 120.400 0.033 0.000 2.575 84 K HA 0.358 4.677 4.320 -0.001 0.000 0.236 84 K C 0.052 176.654 176.600 0.005 0.000 0.976 84 K CA -0.438 55.857 56.287 0.013 0.000 0.985 84 K CB 0.217 32.718 32.500 0.001 0.000 1.198 84 K HN 0.686 nan 8.250 nan 0.000 0.464 85 N N 3.130 121.844 118.700 0.024 0.000 2.727 85 N HA -0.201 4.538 4.740 -0.001 0.000 0.251 85 N C 0.495 176.015 175.510 0.017 0.000 1.040 85 N CA 1.399 54.483 53.050 0.056 0.000 0.712 85 N CB -1.021 37.485 38.487 0.031 0.000 0.912 85 N HN 1.104 nan 8.380 nan 0.000 0.545 86 G N -2.391 106.462 108.800 0.089 0.000 2.304 86 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.252 86 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.252 86 G C 0.158 175.048 174.900 -0.016 0.000 1.014 86 G CA 0.414 45.551 45.100 0.062 0.000 0.619 86 G HN 0.488 nan 8.290 nan 0.000 0.525 87 V N 1.540 121.436 119.914 -0.031 0.000 2.488 87 V HA 0.531 4.651 4.120 -0.001 0.000 0.277 87 V C 0.693 176.870 176.094 0.139 0.000 1.046 87 V CA 0.113 62.460 62.300 0.078 0.000 0.986 87 V CB 1.583 33.411 31.823 0.007 0.000 0.989 87 V HN 0.917 nan 8.190 nan 0.000 0.475 88 V N 5.288 125.333 119.914 0.218 0.000 2.357 88 V HA 0.591 4.710 4.120 -0.001 0.000 0.284 88 V C 0.058 176.229 176.094 0.129 0.000 1.018 88 V CA 0.220 62.609 62.300 0.148 0.000 0.841 88 V CB 1.661 33.559 31.823 0.124 0.000 0.991 88 V HN 0.941 nan 8.190 nan 0.000 0.437 89 T N 6.684 121.289 114.554 0.085 0.000 2.824 89 T HA 0.782 5.131 4.350 -0.001 0.000 0.280 89 T C -0.088 174.641 174.700 0.050 0.000 0.995 89 T CA 0.059 62.202 62.100 0.072 0.000 1.009 89 T CB 1.503 70.400 68.868 0.049 0.000 0.955 89 T HN 1.204 nan 8.240 nan 0.000 0.452 90 A N 2.676 125.525 122.820 0.048 0.000 2.303 90 A HA 0.689 5.008 4.320 -0.001 0.000 0.320 90 A C 0.204 177.806 177.584 0.030 0.000 1.192 90 A CA -0.638 51.419 52.037 0.033 0.000 0.821 90 A CB 0.749 19.768 19.000 0.030 0.000 1.188 90 A HN 0.694 nan 8.150 nan 0.000 0.492 91 T N 4.272 118.840 114.554 0.023 0.000 2.829 91 T HA 0.433 4.782 4.350 -0.001 0.000 0.282 91 T C 0.206 174.919 174.700 0.022 0.000 0.990 91 T CA -0.351 61.761 62.100 0.019 0.000 1.028 91 T CB 0.481 69.357 68.868 0.013 0.000 0.951 91 T HN 0.575 nan 8.240 nan 0.000 0.460 92 M N 3.946 123.558 119.600 0.020 0.000 2.185 92 M HA 0.264 4.743 4.480 -0.001 0.000 0.357 92 M C 0.420 176.736 176.300 0.027 0.000 1.260 92 M CA -0.846 54.471 55.300 0.028 0.000 1.124 92 M CB 0.291 32.895 32.600 0.007 0.000 1.600 92 M HN 0.382 nan 8.290 nan 0.000 0.467 93 L N 1.939 123.188 121.223 0.042 0.000 2.309 93 L HA -0.044 4.295 4.340 -0.001 0.000 0.225 93 L C 1.330 178.214 176.870 0.024 0.000 1.209 93 L CA 0.985 55.843 54.840 0.029 0.000 0.822 93 L CB 0.054 42.131 42.059 0.030 0.000 1.148 93 L HN 0.918 nan 8.230 nan 0.000 0.591 94 S N -1.656 114.055 115.700 0.018 0.000 2.549 94 S HA 0.196 4.666 4.470 -0.001 0.000 0.225 94 S C 0.274 174.884 174.600 0.018 0.000 1.039 94 S CA -0.150 58.057 58.200 0.012 0.000 0.942 94 S CB 0.229 63.433 63.200 0.006 0.000 0.881 94 S HN 0.618 nan 8.310 nan 0.000 0.503 95 S N 0.201 115.915 115.700 0.023 0.000 2.473 95 S HA 0.623 5.093 4.470 -0.001 0.000 0.307 95 S C 0.504 175.136 174.600 0.053 0.000 1.094 95 S CA -0.105 58.112 58.200 0.027 0.000 1.070 95 S CB 1.431 64.638 63.200 0.012 0.000 1.019 95 S HN 0.756 nan 8.310 nan 0.000 0.480 96 G N 0.971 109.815 108.800 0.074 0.000 2.159 96 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.227 96 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.227 96 G C 0.069 175.114 174.900 0.242 0.000 0.986 96 G CA 0.099 45.284 45.100 0.142 0.000 0.651 96 G HN 1.339 nan 8.290 nan 0.000 0.523 97 V N -2.671 117.314 119.914 0.119 0.000 3.204 97 V HA 0.833 4.953 4.120 -0.001 0.000 0.316 97 V C 1.412 177.468 176.094 -0.064 0.000 1.160 97 V CA 0.080 62.386 62.300 0.009 0.000 1.044 97 V CB 1.098 32.923 31.823 0.003 0.000 1.136 97 V HN 0.242 nan 8.190 nan 0.000 0.455 98 N N 0.953 119.567 118.700 -0.143 0.000 2.003 98 N HA -0.169 4.570 4.740 -0.001 0.000 0.188 98 N C 1.153 176.616 175.510 -0.079 0.000 1.102 98 N CA 3.073 56.041 53.050 -0.136 0.000 0.912 98 N CB -0.232 38.124 38.487 -0.217 0.000 1.051 98 N HN 1.045 nan 8.380 nan 0.000 0.454 99 N N -2.783 115.865 118.700 -0.087 0.000 2.351 99 N HA -0.039 4.701 4.740 -0.001 0.000 0.327 99 N C -1.046 174.436 175.510 -0.048 0.000 0.832 99 N CA 0.507 53.529 53.050 -0.046 0.000 0.596 99 N CB -0.041 38.432 38.487 -0.023 0.000 2.321 99 N HN 0.532 nan 8.380 nan 0.000 1.009 100 E N 1.075 121.230 120.200 -0.074 0.000 2.499 100 E HA 0.271 4.620 4.350 -0.001 0.000 0.199 100 E C 0.995 177.536 176.600 -0.098 0.000 1.016 100 E CA 0.025 56.396 56.400 -0.048 0.000 0.933 100 E CB 0.175 29.885 29.700 0.017 0.000 1.050 100 E HN 0.668 nan 8.360 nan 0.000 0.462 101 I N -2.087 118.393 120.570 -0.152 0.000 4.557 101 I HA 0.235 4.404 4.170 -0.001 0.000 0.333 101 I C 0.213 176.278 176.117 -0.087 0.000 1.332 101 I CA -0.810 60.393 61.300 -0.162 0.000 1.240 101 I CB 0.358 38.167 38.000 -0.318 0.000 1.312 101 I HN -0.136 nan 8.210 nan 0.000 0.457 102 K N 1.939 122.302 120.400 -0.063 0.000 2.295 102 K HA 0.475 4.794 4.320 -0.001 0.000 0.270 102 K C 1.013 177.604 176.600 -0.015 0.000 1.011 102 K CA 0.312 56.582 56.287 -0.028 0.000 0.953 102 K CB 0.646 33.136 32.500 -0.016 0.000 0.956 102 K HN 0.270 nan 8.250 nan 0.000 0.477 103 G N 1.290 110.087 108.800 -0.004 0.000 2.175 103 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.265 103 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.265 103 G C -0.348 174.551 174.900 -0.001 0.000 0.979 103 G CA 0.631 45.730 45.100 -0.001 0.000 0.663 103 G HN 0.638 nan 8.290 nan 0.000 0.533 104 K N 0.346 120.743 120.400 -0.005 0.000 2.118 104 K HA 0.654 4.973 4.320 -0.001 0.000 0.254 104 K C 0.347 176.952 176.600 0.008 0.000 0.961 104 K CA -0.648 55.639 56.287 0.000 0.000 0.876 104 K CB 1.361 33.858 32.500 -0.005 0.000 1.077 104 K HN 0.344 nan 8.250 nan 0.000 0.440 105 K N 1.399 121.809 120.400 0.017 0.000 2.495 105 K HA 0.484 4.803 4.320 -0.001 0.000 0.268 105 K C -0.957 175.670 176.600 0.044 0.000 1.008 105 K CA -0.885 55.419 56.287 0.028 0.000 0.882 105 K CB 1.182 33.697 32.500 0.025 0.000 1.443 105 K HN 0.454 nan 8.250 nan 0.000 0.447 106 L N -2.260 118.999 121.223 0.060 0.000 2.277 106 L HA 0.734 5.073 4.340 -0.001 0.000 0.254 106 L C -0.800 176.144 176.870 0.123 0.000 1.044 106 L CA -0.706 54.191 54.840 0.094 0.000 0.842 106 L CB 1.030 43.148 42.059 0.098 0.000 1.422 106 L HN 0.789 nan 8.230 nan 0.000 0.422 107 S N 0.575 116.400 115.700 0.208 0.000 2.564 107 S HA 0.861 5.330 4.470 -0.001 0.000 0.274 107 S C -1.187 173.685 174.600 0.453 0.000 1.124 107 S CA -0.495 57.875 58.200 0.284 0.000 0.869 107 S CB 2.287 65.637 63.200 0.250 0.000 1.105 107 S HN 0.459 nan 8.310 nan 0.000 0.472 108 L N 2.312 123.792 121.223 0.429 0.000 2.385 108 L HA 0.779 5.118 4.340 -0.001 0.000 0.273 108 L C -1.154 176.109 176.870 0.655 0.000 0.990 108 L CA -0.298 54.785 54.840 0.406 0.000 0.821 108 L CB 1.118 43.285 42.059 0.180 0.000 1.279 108 L HN 0.935 nan 8.230 nan 0.000 0.412 109 W N 3.121 124.625 121.300 0.339 0.000 3.062 109 W HA 0.946 5.605 4.660 -0.001 0.000 0.336 109 W C -1.246 175.103 176.519 -0.283 0.000 1.224 109 W CA -0.952 56.385 57.345 -0.014 0.000 1.159 109 W CB 1.211 30.611 29.460 -0.100 0.000 1.454 109 W HN 0.736 nan 8.180 nan 0.000 0.569 110 A N 1.640 123.974 122.820 -0.811 0.000 2.437 110 A HA 0.954 5.273 4.320 -0.001 0.000 0.288 110 A C -1.409 175.940 177.584 -0.391 0.000 1.201 110 A CA -1.355 50.081 52.037 -1.002 0.000 0.795 110 A CB 2.058 19.995 19.000 -1.772 0.000 1.359 110 A HN 0.813 nan 8.150 nan 0.000 0.435 111 R N -0.457 119.943 120.500 -0.167 0.000 2.604 111 R HA 0.505 4.844 4.340 -0.001 0.000 0.281 111 R C -0.716 175.635 176.300 0.085 0.000 1.020 111 R CA -0.799 55.371 56.100 0.116 0.000 0.899 111 R CB 1.459 31.936 30.300 0.295 0.000 1.205 111 R HN 0.790 nan 8.270 nan 0.000 0.450 112 R N 2.218 122.807 120.500 0.148 0.000 2.458 112 R HA -0.016 4.323 4.340 -0.001 0.000 0.303 112 R C -0.120 176.246 176.300 0.110 0.000 1.013 112 R CA 0.922 57.103 56.100 0.134 0.000 1.026 112 R CB 0.508 30.948 30.300 0.234 0.000 0.948 112 R HN 0.736 nan 8.270 nan 0.000 0.417 113 E N 2.945 123.195 120.200 0.084 0.000 2.452 113 E HA 0.048 4.397 4.350 -0.001 0.000 0.197 113 E C -0.625 176.011 176.600 0.061 0.000 1.022 113 E CA 0.016 56.453 56.400 0.060 0.000 0.890 113 E CB 0.205 29.925 29.700 0.034 0.000 0.918 113 E HN 0.710 nan 8.360 nan 0.000 0.496 114 N N -0.384 118.362 118.700 0.076 0.000 2.612 114 N HA -0.121 4.618 4.740 -0.001 0.000 0.271 114 N C 0.249 175.778 175.510 0.033 0.000 1.259 114 N CA 0.647 53.729 53.050 0.053 0.000 0.678 114 N CB -1.138 37.374 38.487 0.041 0.000 0.953 114 N HN 0.473 nan 8.380 nan 0.000 0.522 115 G N -0.786 108.029 108.800 0.026 0.000 2.232 115 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.226 115 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.226 115 G C -0.000 174.915 174.900 0.026 0.000 0.996 115 G CA 0.992 46.097 45.100 0.009 0.000 0.626 115 G HN 1.929 nan 8.290 nan 0.000 0.509 116 S N -1.838 113.893 115.700 0.052 0.000 2.655 116 S HA 0.866 5.335 4.470 -0.001 0.000 0.266 116 S C -0.712 173.929 174.600 0.069 0.000 1.149 116 S CA 0.278 58.515 58.200 0.063 0.000 0.818 116 S CB 2.187 65.412 63.200 0.042 0.000 1.130 116 S HN 1.952 nan 8.310 nan 0.000 0.476 117 V N -1.564 118.376 119.914 0.043 0.000 3.102 117 V HA 0.897 5.016 4.120 -0.001 0.000 0.312 117 V C -0.974 175.050 176.094 -0.115 0.000 1.135 117 V CA -0.919 61.356 62.300 -0.042 0.000 1.022 117 V CB 1.656 33.418 31.823 -0.102 0.000 1.056 117 V HN 1.277 nan 8.190 nan 0.000 0.436 118 K N 1.566 121.812 120.400 -0.255 0.000 2.324 118 K HA 0.554 4.873 4.320 -0.001 0.000 0.253 118 K C -1.804 174.350 176.600 -0.742 0.000 0.932 118 K CA -0.587 55.480 56.287 -0.367 0.000 0.799 118 K CB 1.772 34.061 32.500 -0.352 0.000 1.154 118 K HN 0.801 nan 8.250 nan 0.000 0.425 119 W N 3.442 124.351 121.300 -0.651 0.000 2.449 119 W HA 0.445 5.105 4.660 -0.001 0.000 0.331 119 W C -0.589 175.256 176.519 -1.123 0.000 1.119 119 W CA -0.326 56.571 57.345 -0.748 0.000 1.240 119 W CB 0.829 30.057 29.460 -0.387 0.000 1.251 119 W HN 0.360 nan 8.180 nan 0.000 0.576 120 F N 1.384 121.070 119.950 -0.440 0.000 2.598 120 F HA 0.622 5.148 4.527 -0.001 0.000 0.327 120 F C -0.241 175.128 175.800 -0.719 0.000 1.057 120 F CA -1.455 56.069 58.000 -0.793 0.000 0.957 120 F CB 1.398 39.445 39.000 -1.589 0.000 1.278 120 F HN 0.155 nan 8.300 nan 0.000 0.484 121 c N 1.285 119.709 118.600 -0.294 0.000 2.551 121 c HA 0.931 5.500 4.570 -0.001 0.000 0.332 121 c C -0.122 174.030 174.090 0.104 0.000 1.139 121 c CA 0.288 56.577 56.329 -0.066 0.000 1.328 121 c CB 0.334 42.830 42.510 -0.024 0.000 1.903 121 c HN 1.151 nan 8.230 nan 0.000 0.459 122 G N 4.014 113.002 108.800 0.313 0.000 2.450 122 G HA2 0.335 4.294 3.960 -0.001 0.000 0.273 122 G HA3 0.335 4.294 3.960 -0.001 0.000 0.273 122 G C -1.769 173.304 174.900 0.289 0.000 1.221 122 G CA -0.501 44.795 45.100 0.327 0.000 0.900 122 G HN 0.780 nan 8.290 nan 0.000 0.483 123 Q N 0.982 120.912 119.800 0.216 0.000 2.327 123 Q HA 0.339 4.678 4.340 -0.001 0.000 0.254 123 Q C -2.226 173.824 176.000 0.083 0.000 0.952 123 Q CA -1.363 54.514 55.803 0.124 0.000 0.884 123 Q CB 0.995 29.782 28.738 0.081 0.000 1.224 123 Q HN 0.154 nan 8.270 nan 0.000 0.422 124 P HA -0.213 nan 4.420 nan 0.000 0.265 124 P C -1.128 176.110 177.300 -0.103 0.000 1.151 124 P CA 0.636 63.734 63.100 -0.004 0.000 0.755 124 P CB 0.345 32.039 31.700 -0.009 0.000 0.756 125 V N 3.362 123.174 119.914 -0.169 0.000 3.114 125 V HA 0.599 4.718 4.120 -0.001 0.000 0.308 125 V C -0.694 175.257 176.094 -0.237 0.000 1.168 125 V CA -0.298 61.816 62.300 -0.310 0.000 1.015 125 V CB 2.892 34.292 31.823 -0.705 0.000 1.050 125 V HN 0.475 nan 8.190 nan 0.000 0.433 126 T N 4.086 118.497 114.554 -0.238 0.000 2.885 126 T HA 0.530 4.879 4.350 -0.001 0.000 0.285 126 T C -0.589 173.994 174.700 -0.194 0.000 1.019 126 T CA -0.463 61.534 62.100 -0.172 0.000 1.010 126 T CB 1.396 70.184 68.868 -0.133 0.000 1.022 126 T HN 0.787 nan 8.240 nan 0.000 0.466 127 R N 1.210 121.619 120.500 -0.152 0.000 2.297 127 R HA 0.441 4.780 4.340 -0.001 0.000 0.308 127 R C 0.479 176.729 176.300 -0.084 0.000 1.029 127 R CA -0.137 55.875 56.100 -0.146 0.000 0.929 127 R CB 0.573 30.780 30.300 -0.154 0.000 1.046 127 R HN 0.665 nan 8.270 nan 0.000 0.461 128 T N 2.239 116.752 114.554 -0.068 0.000 2.914 128 T HA 0.004 4.354 4.350 -0.001 0.000 0.240 128 T C -0.232 174.474 174.700 0.010 0.000 1.025 128 T CA 0.780 62.861 62.100 -0.032 0.000 1.198 128 T CB 0.015 68.862 68.868 -0.034 0.000 0.892 128 T HN 0.829 nan 8.240 nan 0.000 0.417 129 D N -0.023 120.397 120.400 0.034 0.000 2.553 129 D HA 0.313 4.952 4.640 -0.001 0.000 0.249 129 D C -0.191 176.201 176.300 0.152 0.000 1.062 129 D CA -0.644 53.408 54.000 0.086 0.000 1.085 129 D CB 0.125 40.972 40.800 0.078 0.000 1.350 129 D HN -0.184 nan 8.370 nan 0.000 0.575 130 D N -1.455 119.090 120.400 0.242 0.000 2.354 130 D HA -0.050 4.589 4.640 -0.001 0.000 0.216 130 D C -0.008 176.580 176.300 0.480 0.000 0.970 130 D CA 1.192 55.465 54.000 0.455 0.000 0.905 130 D CB 0.057 41.088 40.800 0.385 0.000 0.903 130 D HN 0.477 nan 8.370 nan 0.000 0.508 131 D N -1.012 119.541 120.400 0.255 0.000 2.760 131 D HA 0.117 4.757 4.640 -0.001 0.000 0.314 131 D C -1.161 175.205 176.300 0.109 0.000 1.464 131 D CA -0.170 53.953 54.000 0.204 0.000 0.797 131 D CB 0.507 41.417 40.800 0.184 0.000 1.149 131 D HN -0.198 nan 8.370 nan 0.000 0.455 132 T N -0.430 114.160 114.554 0.060 0.000 3.193 132 T HA 0.498 4.848 4.350 -0.001 0.000 0.332 132 T C -0.674 173.992 174.700 -0.057 0.000 1.208 132 T CA -0.668 61.440 62.100 0.014 0.000 1.080 132 T CB 1.622 70.509 68.868 0.031 0.000 1.180 132 T HN 0.023 nan 8.240 nan 0.000 0.469 133 V N -0.551 119.293 119.914 -0.117 0.000 3.155 133 V HA 1.123 5.243 4.120 -0.001 0.000 0.313 133 V C -0.700 175.296 176.094 -0.162 0.000 1.162 133 V CA -1.264 60.898 62.300 -0.229 0.000 1.048 133 V CB 1.528 33.046 31.823 -0.507 0.000 1.092 133 V HN 1.349 nan 8.190 nan 0.000 0.447 134 A N -0.049 122.629 122.820 -0.236 0.000 2.606 134 A HA 0.690 5.010 4.320 -0.001 0.000 0.293 134 A C -1.246 176.151 177.584 -0.312 0.000 1.082 134 A CA -0.614 51.256 52.037 -0.279 0.000 0.685 134 A CB 1.334 20.157 19.000 -0.295 0.000 1.284 134 A HN 0.883 nan 8.150 nan 0.000 0.408 135 D N 1.604 121.775 120.400 -0.381 0.000 2.531 135 D HA 0.302 4.941 4.640 -0.001 0.000 0.239 135 D C 0.833 177.010 176.300 -0.206 0.000 1.144 135 D CA 1.291 55.134 54.000 -0.261 0.000 0.869 135 D CB 0.898 41.541 40.800 -0.262 0.000 1.160 135 D HN 0.708 nan 8.370 nan 0.000 0.484 136 A N 4.042 126.768 122.820 -0.156 0.000 3.074 136 A HA -0.004 4.315 4.320 -0.001 0.000 0.251 136 A C 0.541 178.070 177.584 -0.092 0.000 1.695 136 A CA -0.612 51.354 52.037 -0.117 0.000 1.343 136 A CB -0.490 18.454 19.000 -0.093 0.000 1.078 136 A HN 0.330 nan 8.150 nan 0.000 0.644 137 K N 1.198 121.534 120.400 -0.106 0.000 2.437 137 K HA -0.035 4.285 4.320 -0.001 0.000 0.277 137 K C -0.569 175.994 176.600 -0.062 0.000 1.073 137 K CA 1.018 57.256 56.287 -0.082 0.000 1.105 137 K CB 0.538 32.979 32.500 -0.097 0.000 0.881 137 K HN 0.578 nan 8.250 nan 0.000 0.475 138 D N 1.918 122.291 120.400 -0.044 0.000 2.184 138 D HA 0.033 4.672 4.640 -0.001 0.000 0.508 138 D C 0.895 177.181 176.300 -0.024 0.000 0.947 138 D CA 0.462 54.441 54.000 -0.035 0.000 1.032 138 D CB -0.362 40.418 40.800 -0.034 0.000 1.460 138 D HN 0.680 nan 8.370 nan 0.000 0.467 139 G N 1.281 110.069 108.800 -0.019 0.000 2.184 139 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.206 139 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.206 139 G C 0.701 175.599 174.900 -0.003 0.000 0.995 139 G CA 0.280 45.374 45.100 -0.010 0.000 0.651 139 G HN 0.313 nan 8.290 nan 0.000 0.511 140 K N 1.280 121.678 120.400 -0.005 0.000 2.440 140 K HA 0.172 4.491 4.320 -0.001 0.000 0.206 140 K C 0.566 177.171 176.600 0.008 0.000 1.025 140 K CA -0.034 56.253 56.287 0.001 0.000 1.135 140 K CB 0.675 33.174 32.500 -0.003 0.000 0.856 140 K HN 0.730 nan 8.250 nan 0.000 0.502 141 E N 1.631 121.838 120.200 0.011 0.000 2.354 141 E HA 0.120 4.469 4.350 -0.001 0.000 0.269 141 E C 0.005 176.629 176.600 0.040 0.000 1.036 141 E CA -0.326 56.089 56.400 0.024 0.000 0.876 141 E CB 1.108 30.822 29.700 0.022 0.000 1.009 141 E HN 0.045 nan 8.360 nan 0.000 0.416 142 I N 2.979 123.580 120.570 0.051 0.000 2.598 142 I HA -0.078 4.091 4.170 -0.001 0.000 0.284 142 I C 0.718 176.899 176.117 0.106 0.000 1.140 142 I CA 0.197 61.543 61.300 0.076 0.000 1.420 142 I CB 0.167 38.209 38.000 0.070 0.000 1.387 142 I HN 0.329 nan 8.210 nan 0.000 0.553 143 D N 5.490 125.988 120.400 0.164 0.000 2.493 143 D HA -0.051 4.588 4.640 -0.001 0.000 0.240 143 D C 1.303 177.626 176.300 0.037 0.000 1.142 143 D CA 0.274 54.340 54.000 0.111 0.000 0.872 143 D CB 0.937 41.824 40.800 0.145 0.000 1.173 143 D HN 0.605 nan 8.370 nan 0.000 0.467 144 T N 2.829 117.384 114.554 0.001 0.000 2.714 144 T HA -0.271 4.078 4.350 -0.001 0.000 0.268 144 T C 1.840 176.493 174.700 -0.079 0.000 1.036 144 T CA 1.729 63.820 62.100 -0.016 0.000 1.148 144 T CB -0.113 68.748 68.868 -0.011 0.000 0.856 144 T HN 0.576 nan 8.240 nan 0.000 0.462 145 K N 0.600 120.887 120.400 -0.189 0.000 2.280 145 K HA -0.151 4.168 4.320 -0.001 0.000 0.202 145 K C 1.650 178.039 176.600 -0.351 0.000 1.047 145 K CA 1.487 57.599 56.287 -0.291 0.000 0.942 145 K CB -0.329 31.937 32.500 -0.389 0.000 0.739 145 K HN 0.460 nan 8.250 nan 0.000 0.457 146 H N 0.294 119.355 119.070 -0.015 0.000 2.539 146 H HA 0.246 4.801 4.556 -0.002 0.000 0.269 146 H C 0.208 175.516 175.328 -0.032 0.000 0.980 146 H CA 0.040 56.067 56.048 -0.034 0.000 1.152 146 H CB 0.125 29.861 29.762 -0.043 0.000 1.407 146 H HN 0.100 nan 8.280 nan 0.000 0.564 147 L N 2.294 123.544 121.223 0.045 0.000 2.307 147 L HA 0.293 4.632 4.340 -0.001 0.000 0.282 147 L C -1.954 174.925 176.870 0.015 0.000 1.051 147 L CA -1.996 52.866 54.840 0.037 0.000 0.804 147 L CB 1.296 43.384 42.059 0.048 0.000 1.197 147 L HN -0.145 nan 8.230 nan 0.000 0.431 148 P HA -0.047 nan 4.420 nan 0.000 0.271 148 P C 0.444 177.750 177.300 0.009 0.000 1.233 148 P CA 0.038 63.139 63.100 0.002 0.000 0.795 148 P CB 0.587 32.285 31.700 -0.003 0.000 0.936 149 S N -0.691 115.013 115.700 0.007 0.000 2.453 149 S HA -0.085 4.384 4.470 -0.001 0.000 0.231 149 S C 1.488 176.096 174.600 0.013 0.000 1.005 149 S CA 1.589 59.795 58.200 0.010 0.000 0.949 149 S CB -0.993 62.212 63.200 0.008 0.000 0.774 149 S HN 0.694 nan 8.310 nan 0.000 0.510 150 T N -2.868 111.691 114.554 0.007 0.000 3.129 150 T HA 0.127 4.477 4.350 -0.001 0.000 0.251 150 T C 0.803 175.509 174.700 0.010 0.000 1.117 150 T CA 0.150 62.252 62.100 0.004 0.000 1.034 150 T CB -0.423 68.439 68.868 -0.009 0.000 0.968 150 T HN 0.320 nan 8.240 nan 0.000 0.526 151 c N 2.291 120.905 118.600 0.023 0.000 2.955 151 c HA 0.528 5.097 4.570 -0.001 0.000 0.229 151 c C 0.874 175.005 174.090 0.067 0.000 1.842 151 c CA -0.765 55.589 56.329 0.041 0.000 1.539 151 c CB -1.157 41.376 42.510 0.039 0.000 2.869 151 c HN 0.310 nan 8.230 nan 0.000 0.503 152 R N 0.979 121.518 120.500 0.064 0.000 2.552 152 R HA 0.225 4.564 4.340 -0.001 0.000 0.314 152 R C -0.340 176.018 176.300 0.098 0.000 1.041 152 R CA -0.146 55.997 56.100 0.072 0.000 1.076 152 R CB -0.253 30.075 30.300 0.046 0.000 1.290 152 R HN 0.612 nan 8.270 nan 0.000 0.563 153 D N 1.433 121.912 120.400 0.133 0.000 2.424 153 D HA 0.042 4.681 4.640 -0.001 0.000 0.244 153 D C 0.043 176.502 176.300 0.265 0.000 1.134 153 D CA 0.433 54.533 54.000 0.167 0.000 0.881 153 D CB 0.872 41.756 40.800 0.140 0.000 1.191 153 D HN 0.060 nan 8.370 nan 0.000 0.445 154 N N 0.361 119.140 118.700 0.130 0.000 2.508 154 N HA 0.119 4.858 4.740 -0.001 0.000 0.285 154 N C 1.265 176.766 175.510 -0.014 0.000 1.144 154 N CA -0.809 52.277 53.050 0.060 0.000 0.978 154 N CB 0.907 39.338 38.487 -0.095 0.000 1.180 154 N HN 0.386 nan 8.380 nan 0.000 0.484 155 F N 0.788 120.687 119.950 -0.086 0.000 2.184 155 F HA -0.186 4.340 4.527 -0.001 0.000 0.301 155 F C 1.168 176.864 175.800 -0.173 0.000 1.076 155 F CA 0.969 58.803 58.000 -0.277 0.000 1.295 155 F CB -0.417 38.405 39.000 -0.295 0.000 1.026 155 F HN 0.417 nan 8.300 nan 0.000 0.494 156 D N 0.502 120.129 120.400 -1.289 0.000 2.427 156 D HA 0.314 4.953 4.640 -0.001 0.000 0.224 156 D C 0.578 176.579 176.300 -0.498 0.000 1.157 156 D CA 0.032 53.532 54.000 -0.833 0.000 0.828 156 D CB -0.649 39.554 40.800 -0.996 0.000 0.974 156 D HN 0.460 nan 8.370 nan 0.000 0.498 157 A N 0.404 122.940 122.820 -0.474 0.000 2.498 157 A HA 0.330 4.649 4.320 -0.001 0.000 0.239 157 A C 0.503 177.757 177.584 -0.550 0.000 1.068 157 A CA -0.078 51.682 52.037 -0.462 0.000 0.766 157 A CB 0.578 19.276 19.000 -0.504 0.000 1.003 157 A HN 0.238 nan 8.150 nan 0.000 0.497 158 K N 0.000 120.285 120.400 -0.191 0.000 2.780 158 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 158 K CA 0.000 56.301 56.287 0.023 0.000 0.838 158 K CB 0.000 32.505 32.500 0.008 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543