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 1ch1_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPG AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.298 176.300 -0.003 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 0 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 1 V N 2.071 121.978 119.914 -0.012 0.000 2.623 1 V HA 0.518 4.638 4.120 -0.001 0.000 0.304 1 V C -0.844 175.232 176.094 -0.030 0.000 1.054 1 V CA -0.605 61.699 62.300 0.007 0.000 0.882 1 V CB 1.994 33.827 31.823 0.017 0.000 1.002 1 V HN 0.717 nan 8.190 nan 0.000 0.424 2 L N 4.059 125.248 121.223 -0.057 0.000 2.371 2 L HA 0.466 4.806 4.340 -0.001 0.000 0.272 2 L C 0.995 177.812 176.870 -0.088 0.000 1.124 2 L CA 0.817 55.498 54.840 -0.265 0.000 0.816 2 L CB 1.625 43.117 42.059 -0.945 0.000 1.129 2 L HN 0.911 nan 8.230 nan 0.000 0.448 3 S N 1.154 116.791 115.700 -0.106 0.000 2.608 3 S HA 0.114 4.584 4.470 -0.001 0.000 0.261 3 S C 1.026 175.681 174.600 0.091 0.000 1.314 3 S CA -0.168 58.038 58.200 0.010 0.000 0.992 3 S CB 0.823 64.013 63.200 -0.016 0.000 0.935 3 S HN 0.654 nan 8.310 nan 0.000 0.564 4 E N 1.445 121.737 120.200 0.153 0.000 2.110 4 E HA -0.013 4.337 4.350 -0.001 0.000 0.193 4 E C 1.987 178.676 176.600 0.148 0.000 0.988 4 E CA 1.851 58.376 56.400 0.208 0.000 0.804 4 E CB -1.130 28.652 29.700 0.136 0.000 0.745 4 E HN 0.848 nan 8.360 nan 0.000 0.458 5 G N 0.033 108.873 108.800 0.066 0.000 2.422 5 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.218 5 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.218 5 G C 1.401 176.307 174.900 0.010 0.000 1.140 5 G CA 0.730 45.851 45.100 0.035 0.000 0.775 5 G HN 0.334 nan 8.290 nan 0.000 0.545 6 E N -0.276 119.892 120.200 -0.054 0.000 2.051 6 E HA -0.146 4.204 4.350 -0.001 0.000 0.192 6 E C 2.199 178.722 176.600 -0.128 0.000 0.991 6 E CA 0.927 57.234 56.400 -0.155 0.000 0.799 6 E CB -0.218 29.307 29.700 -0.292 0.000 0.748 6 E HN 0.702 nan 8.360 nan 0.000 0.449 7 W N 1.426 122.735 121.300 0.014 0.000 2.342 7 W HA -0.190 4.469 4.660 -0.000 0.000 0.297 7 W C 2.483 179.024 176.519 0.035 0.000 1.213 7 W CA 0.731 58.087 57.345 0.018 0.000 1.251 7 W CB -0.083 29.385 29.460 0.013 0.000 1.136 7 W HN 0.141 nan 8.180 nan 0.000 0.526 8 Q N 0.160 120.109 119.800 0.248 0.000 2.084 8 Q HA -0.210 4.130 4.340 -0.001 0.000 0.202 8 Q C 2.181 178.281 176.000 0.166 0.000 0.978 8 Q CA 1.594 57.502 55.803 0.175 0.000 0.844 8 Q CB -0.585 28.216 28.738 0.106 0.000 0.898 8 Q HN 0.404 nan 8.270 nan 0.000 0.426 9 L N -0.388 120.907 121.223 0.121 0.000 2.046 9 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 9 L C 2.325 179.315 176.870 0.199 0.000 1.077 9 L CA 0.726 55.646 54.840 0.132 0.000 0.747 9 L CB -0.460 41.630 42.059 0.052 0.000 0.896 9 L HN 0.104 nan 8.230 nan 0.000 0.432 10 V N 0.170 120.191 119.914 0.178 0.000 2.261 10 V HA -0.287 3.833 4.120 -0.001 0.000 0.246 10 V C 2.325 178.577 176.094 0.263 0.000 1.047 10 V CA 1.768 64.196 62.300 0.213 0.000 1.015 10 V CB -0.359 31.570 31.823 0.177 0.000 0.642 10 V HN 0.345 nan 8.190 nan 0.000 0.446 11 L N -0.740 120.642 121.223 0.265 0.000 2.217 11 L HA -0.150 4.190 4.340 -0.001 0.000 0.211 11 L C 2.508 179.523 176.870 0.241 0.000 1.107 11 L CA 1.427 56.417 54.840 0.249 0.000 0.783 11 L CB -0.744 41.432 42.059 0.196 0.000 0.919 11 L HN 0.468 nan 8.230 nan 0.000 0.442 12 H N -0.374 118.778 119.070 0.137 0.000 2.321 12 H HA -0.169 4.386 4.556 -0.001 0.000 0.300 12 H C 2.148 177.516 175.328 0.066 0.000 1.087 12 H CA 2.005 58.108 56.048 0.091 0.000 1.319 12 H CB -0.047 29.763 29.762 0.080 0.000 1.379 12 H HN 0.044 nan 8.280 nan 0.000 0.501 13 V N 0.357 120.312 119.914 0.067 0.000 2.548 13 V HA -0.157 3.963 4.120 -0.001 0.000 0.249 13 V C 2.118 178.118 176.094 -0.157 0.000 1.055 13 V CA 1.678 63.922 62.300 -0.093 0.000 1.065 13 V CB -0.598 31.281 31.823 0.094 0.000 0.681 13 V HN 0.698 nan 8.190 nan 0.000 0.462 14 W N 0.476 121.681 121.300 -0.159 0.000 2.374 14 W HA -0.194 4.466 4.660 -0.000 0.000 0.288 14 W C 2.277 178.670 176.519 -0.210 0.000 1.218 14 W CA 1.636 58.873 57.345 -0.179 0.000 1.245 14 W CB -0.237 29.175 29.460 -0.079 0.000 1.126 14 W HN 0.426 nan 8.180 nan 0.000 0.545 15 A N 0.755 123.523 122.820 -0.086 0.000 1.972 15 A HA -0.217 4.103 4.320 -0.001 0.000 0.219 15 A C 1.972 179.394 177.584 -0.269 0.000 1.169 15 A CA 1.586 53.534 52.037 -0.148 0.000 0.635 15 A CB -0.541 18.410 19.000 -0.081 0.000 0.810 15 A HN 0.087 nan 8.150 nan 0.000 0.446 16 K N -0.249 119.929 120.400 -0.370 0.000 2.031 16 K HA -0.018 4.302 4.320 -0.001 0.000 0.205 16 K C 1.982 178.306 176.600 -0.459 0.000 1.049 16 K CA 1.222 57.284 56.287 -0.375 0.000 0.939 16 K CB -1.215 30.976 32.500 -0.515 0.000 0.717 16 K HN 0.318 nan 8.250 nan 0.000 0.438 17 V N 2.288 121.720 119.914 -0.804 0.000 2.324 17 V HA -0.241 3.878 4.120 -0.001 0.000 0.250 17 V C 2.050 177.637 176.094 -0.846 0.000 1.060 17 V CA 1.835 63.415 62.300 -1.201 0.000 1.042 17 V CB -0.492 30.419 31.823 -1.520 0.000 0.650 17 V HN 0.404 nan 8.190 nan 0.000 0.450 18 E N -0.134 119.667 120.200 -0.666 0.000 2.409 18 E HA -0.095 4.254 4.350 -0.001 0.000 0.198 18 E C 2.137 178.610 176.600 -0.210 0.000 1.024 18 E CA 0.811 56.974 56.400 -0.395 0.000 0.861 18 E CB -0.219 29.315 29.700 -0.277 0.000 0.788 18 E HN 0.638 nan 8.360 nan 0.000 0.521 19 A N 1.313 124.027 122.820 -0.177 0.000 2.121 19 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 19 A C 0.942 178.506 177.584 -0.034 0.000 1.154 19 A CA 1.046 53.037 52.037 -0.077 0.000 0.679 19 A CB 0.261 19.235 19.000 -0.043 0.000 0.795 19 A HN 0.103 nan 8.150 nan 0.000 0.458 20 D N -1.529 118.860 120.400 -0.017 0.000 2.978 20 D HA 0.273 4.913 4.640 -0.001 0.000 0.268 20 D C 0.654 177.007 176.300 0.089 0.000 1.252 20 D CA -0.213 53.820 54.000 0.055 0.000 0.771 20 D CB 0.162 41.019 40.800 0.095 0.000 1.361 20 D HN -0.126 nan 8.370 nan 0.000 0.558 21 V N 1.244 121.138 119.914 -0.033 0.000 2.343 21 V HA -0.169 3.951 4.120 -0.001 0.000 0.247 21 V C 2.578 178.668 176.094 -0.008 0.000 1.051 21 V CA 2.229 64.490 62.300 -0.066 0.000 1.036 21 V CB -0.668 31.108 31.823 -0.078 0.000 0.654 21 V HN 0.542 nan 8.190 nan 0.000 0.451 22 A N 0.524 123.341 122.820 -0.005 0.000 1.898 22 A HA -0.043 4.277 4.320 -0.001 0.000 0.216 22 A C 2.411 179.982 177.584 -0.022 0.000 1.181 22 A CA 1.835 53.865 52.037 -0.011 0.000 0.620 22 A CB -1.145 17.848 19.000 -0.011 0.000 0.819 22 A HN 0.522 nan 8.150 nan 0.000 0.442 23 G N -1.368 107.416 108.800 -0.027 0.000 2.408 23 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.217 23 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.217 23 G C 1.377 176.202 174.900 -0.126 0.000 1.150 23 G CA 1.224 46.271 45.100 -0.089 0.000 0.776 23 G HN 0.685 nan 8.290 nan 0.000 0.542 24 H N 0.097 119.105 119.070 -0.103 0.000 2.357 24 H HA 0.067 4.622 4.556 -0.001 0.000 0.301 24 H C 2.833 178.101 175.328 -0.101 0.000 1.082 24 H CA 1.255 57.236 56.048 -0.111 0.000 1.342 24 H CB -0.279 29.386 29.762 -0.161 0.000 1.389 24 H HN 0.340 nan 8.280 nan 0.000 0.511 25 G N 0.111 108.926 108.800 0.025 0.000 2.446 25 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.217 25 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.217 25 G C 1.596 176.454 174.900 -0.070 0.000 1.168 25 G CA 0.989 46.075 45.100 -0.024 0.000 0.771 25 G HN 0.425 nan 8.290 nan 0.000 0.551 26 Q N -0.059 119.695 119.800 -0.078 0.000 2.050 26 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 26 Q C 2.118 178.046 176.000 -0.121 0.000 0.980 26 Q CA 1.793 57.531 55.803 -0.108 0.000 0.840 26 Q CB -0.133 28.551 28.738 -0.091 0.000 0.898 26 Q HN 0.346 nan 8.270 nan 0.000 0.424 27 D N 0.190 120.527 120.400 -0.104 0.000 2.123 27 D HA -0.158 4.482 4.640 -0.001 0.000 0.196 27 D C 1.818 178.067 176.300 -0.086 0.000 0.992 27 D CA 1.164 55.107 54.000 -0.095 0.000 0.833 27 D CB -0.131 40.606 40.800 -0.104 0.000 0.954 27 D HN 0.354 nan 8.370 nan 0.000 0.455 28 I N 0.182 120.707 120.570 -0.075 0.000 2.202 28 I HA -0.200 3.969 4.170 -0.001 0.000 0.242 28 I C 2.359 178.364 176.117 -0.187 0.000 1.091 28 I CA 0.609 61.866 61.300 -0.072 0.000 1.368 28 I CB -0.053 37.937 38.000 -0.017 0.000 1.058 28 I HN -0.015 nan 8.210 nan 0.000 0.410 29 L N 0.191 121.243 121.223 -0.285 0.000 2.093 29 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 29 L C 2.476 178.892 176.870 -0.756 0.000 1.085 29 L CA 1.368 55.836 54.840 -0.619 0.000 0.755 29 L CB -0.328 41.382 42.059 -0.581 0.000 0.904 29 L HN 0.237 nan 8.230 nan 0.000 0.435 30 I N -0.546 119.805 120.570 -0.366 0.000 2.252 30 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 30 I C 2.767 178.789 176.117 -0.158 0.000 1.102 30 I CA 0.769 61.952 61.300 -0.195 0.000 1.385 30 I CB -0.195 37.740 38.000 -0.108 0.000 1.064 30 I HN 0.213 nan 8.210 nan 0.000 0.414 31 R N 1.487 121.891 120.500 -0.160 0.000 2.091 31 R HA -0.208 4.131 4.340 -0.001 0.000 0.238 31 R C 2.137 178.354 176.300 -0.139 0.000 1.136 31 R CA 1.712 57.724 56.100 -0.147 0.000 0.959 31 R CB -0.900 29.331 30.300 -0.115 0.000 0.856 31 R HN 0.293 nan 8.270 nan 0.000 0.437 32 L N -0.407 120.709 121.223 -0.177 0.000 2.017 32 L HA -0.045 4.294 4.340 -0.001 0.000 0.208 32 L C 1.779 178.664 176.870 0.025 0.000 1.073 32 L CA 1.785 56.574 54.840 -0.086 0.000 0.745 32 L CB -0.608 41.344 42.059 -0.178 0.000 0.894 32 L HN 0.132 nan 8.230 nan 0.000 0.432 33 F N 0.191 120.119 119.950 -0.037 0.000 2.259 33 F HA -0.062 4.464 4.527 -0.001 0.000 0.298 33 F C 2.383 178.135 175.800 -0.080 0.000 1.088 33 F CA 0.899 58.867 58.000 -0.053 0.000 1.358 33 F CB -0.962 37.986 39.000 -0.087 0.000 1.040 33 F HN 0.128 nan 8.300 nan 0.000 0.505 34 K N -0.348 120.095 120.400 0.071 0.000 2.062 34 K HA -0.048 4.272 4.320 -0.001 0.000 0.205 34 K C 2.216 178.746 176.600 -0.117 0.000 1.051 34 K CA 1.419 57.688 56.287 -0.030 0.000 0.941 34 K CB -0.320 32.143 32.500 -0.062 0.000 0.719 34 K HN 0.072 nan 8.250 nan 0.000 0.440 35 S N -0.098 115.488 115.700 -0.191 0.000 2.387 35 S HA -0.047 4.423 4.470 -0.001 0.000 0.226 35 S C 0.456 174.656 174.600 -0.667 0.000 1.026 35 S CA 0.766 58.714 58.200 -0.421 0.000 0.972 35 S CB -0.013 62.910 63.200 -0.461 0.000 0.814 35 S HN 0.313 nan 8.310 nan 0.000 0.477 36 H N -0.342 118.614 119.070 -0.190 0.000 2.488 36 H HA 0.246 4.802 4.556 -0.001 0.000 0.237 36 H C -2.454 172.816 175.328 -0.095 0.000 1.395 36 H CA -1.574 54.313 56.048 -0.268 0.000 1.491 36 H CB 0.985 30.395 29.762 -0.587 0.000 1.567 36 H HN 0.150 nan 8.280 nan 0.000 0.508 37 P HA -0.182 nan 4.420 nan 0.000 0.221 37 P C 1.760 179.085 177.300 0.042 0.000 1.145 37 P CA 1.007 64.126 63.100 0.032 0.000 0.795 37 P CB 0.428 32.126 31.700 -0.004 0.000 0.775 38 E N -0.031 120.198 120.200 0.049 0.000 2.153 38 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 38 E C 1.499 178.138 176.600 0.065 0.000 0.988 38 E CA 2.102 58.550 56.400 0.079 0.000 0.811 38 E CB -1.748 28.035 29.700 0.139 0.000 0.746 38 E HN 0.314 nan 8.360 nan 0.000 0.466 39 T N -0.036 114.508 114.554 -0.017 0.000 2.833 39 T HA -0.137 4.212 4.350 -0.001 0.000 0.269 39 T C 1.989 176.872 174.700 0.306 0.000 1.054 39 T CA 1.046 63.175 62.100 0.048 0.000 1.135 39 T CB -0.421 68.535 68.868 0.147 0.000 0.869 39 T HN 0.111 nan 8.240 nan 0.000 0.466 40 L N 1.533 122.830 121.223 0.123 0.000 2.127 40 L HA 0.021 4.361 4.340 -0.001 0.000 0.211 40 L C 2.460 179.371 176.870 0.069 0.000 1.089 40 L CA 1.665 56.403 54.840 -0.171 0.000 0.757 40 L CB -0.877 40.924 42.059 -0.429 0.000 0.899 40 L HN 0.326 nan 8.230 nan 0.000 0.434 41 E N -0.857 119.401 120.200 0.097 0.000 2.209 41 E HA -0.213 4.137 4.350 -0.001 0.000 0.196 41 E C 1.636 178.312 176.600 0.126 0.000 0.993 41 E CA 0.701 57.164 56.400 0.105 0.000 0.819 41 E CB 0.076 29.845 29.700 0.114 0.000 0.745 41 E HN 0.366 nan 8.360 nan 0.000 0.477 42 K N -0.083 120.421 120.400 0.174 0.000 2.432 42 K HA -0.005 4.314 4.320 -0.001 0.000 0.196 42 K C -0.137 176.378 176.600 -0.141 0.000 1.038 42 K CA 0.405 56.710 56.287 0.030 0.000 0.986 42 K CB 0.126 32.637 32.500 0.018 0.000 0.782 42 K HN 0.042 nan 8.250 nan 0.000 0.485 43 F N 1.307 121.270 119.950 0.021 0.000 2.308 43 F HA 0.149 4.676 4.527 -0.001 0.000 0.370 43 F C 1.024 176.751 175.800 -0.123 0.000 1.100 43 F CA -0.889 57.077 58.000 -0.057 0.000 1.108 43 F CB 1.139 40.174 39.000 0.059 0.000 1.293 43 F HN -0.169 nan 8.300 nan 0.000 0.478 44 D N 1.064 121.451 120.400 -0.021 0.000 2.221 44 D HA -0.148 4.492 4.640 -0.001 0.000 0.204 44 D C 2.270 178.516 176.300 -0.090 0.000 0.982 44 D CA 1.221 55.196 54.000 -0.042 0.000 0.857 44 D CB 0.043 40.806 40.800 -0.062 0.000 0.934 44 D HN 0.452 nan 8.370 nan 0.000 0.475 45 R N -1.061 119.282 120.500 -0.263 0.000 2.115 45 R HA -0.059 4.281 4.340 -0.001 0.000 0.230 45 R C 0.883 176.924 176.300 -0.431 0.000 1.111 45 R CA 0.957 56.742 56.100 -0.526 0.000 0.976 45 R CB 0.070 29.727 30.300 -1.071 0.000 0.870 45 R HN 0.177 nan 8.270 nan 0.000 0.445 46 F N -1.170 118.854 119.950 0.123 0.000 2.767 46 F HA 0.294 4.820 4.527 -0.001 0.000 0.323 46 F C 1.486 177.199 175.800 -0.144 0.000 1.091 46 F CA -0.583 57.394 58.000 -0.039 0.000 1.192 46 F CB 0.046 38.907 39.000 -0.233 0.000 1.056 46 F HN -0.231 nan 8.300 nan 0.000 0.571 47 K N 0.707 121.178 120.400 0.119 0.000 2.189 47 K HA -0.248 4.071 4.320 -0.001 0.000 0.207 47 K C 2.171 178.790 176.600 0.032 0.000 1.046 47 K CA 2.017 58.334 56.287 0.050 0.000 0.928 47 K CB -0.283 32.263 32.500 0.077 0.000 0.720 47 K HN 0.468 nan 8.250 nan 0.000 0.458 48 H N -0.196 118.876 119.070 0.005 0.000 2.502 48 H HA 0.025 4.581 4.556 -0.001 0.000 0.283 48 H C 0.407 175.738 175.328 0.004 0.000 1.015 48 H CA 0.083 56.133 56.048 0.004 0.000 1.298 48 H CB -0.609 29.159 29.762 0.011 0.000 1.411 48 H HN 0.061 nan 8.280 nan 0.000 0.556 49 L N 2.023 122.929 121.223 -0.527 0.000 2.513 49 L HA 0.029 4.369 4.340 -0.001 0.000 0.272 49 L C 1.174 177.944 176.870 -0.166 0.000 1.187 49 L CA 0.267 54.889 54.840 -0.363 0.000 0.895 49 L CB 0.761 42.606 42.059 -0.357 0.000 1.147 49 L HN 0.171 nan 8.230 nan 0.000 0.483 50 K N 0.829 121.171 120.400 -0.097 0.000 2.365 50 K HA 0.109 4.429 4.320 -0.001 0.000 0.195 50 K C 0.464 177.036 176.600 -0.047 0.000 1.079 50 K CA 0.397 56.651 56.287 -0.055 0.000 0.979 50 K CB 0.706 33.191 32.500 -0.025 0.000 0.929 50 K HN 0.810 nan 8.250 nan 0.000 0.523 51 T N -2.634 111.891 114.554 -0.048 0.000 2.883 51 T HA 0.197 4.546 4.350 -0.001 0.000 0.296 51 T C 0.701 175.378 174.700 -0.038 0.000 1.117 51 T CA -0.892 61.187 62.100 -0.036 0.000 1.006 51 T CB 2.328 71.180 68.868 -0.027 0.000 1.191 51 T HN 0.062 nan 8.240 nan 0.000 0.508 52 E N 0.513 120.695 120.200 -0.030 0.000 2.153 52 E HA -0.119 4.230 4.350 -0.001 0.000 0.194 52 E C 2.172 178.751 176.600 -0.034 0.000 0.988 52 E CA 1.311 57.693 56.400 -0.030 0.000 0.811 52 E CB -0.491 29.192 29.700 -0.029 0.000 0.746 52 E HN 0.757 nan 8.360 nan 0.000 0.466 53 A N 1.132 123.934 122.820 -0.030 0.000 1.908 53 A HA -0.242 4.078 4.320 -0.001 0.000 0.218 53 A C 1.965 179.532 177.584 -0.028 0.000 1.181 53 A CA 1.742 53.763 52.037 -0.027 0.000 0.627 53 A CB -0.528 18.460 19.000 -0.020 0.000 0.818 53 A HN 0.350 nan 8.150 nan 0.000 0.445 54 E N -0.761 119.420 120.200 -0.031 0.000 2.077 54 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 54 E C 2.128 178.698 176.600 -0.049 0.000 0.989 54 E CA 1.392 57.771 56.400 -0.034 0.000 0.800 54 E CB -0.253 29.419 29.700 -0.045 0.000 0.746 54 E HN 0.673 nan 8.360 nan 0.000 0.452 55 M N 0.553 120.116 119.600 -0.062 0.000 2.086 55 M HA -0.193 4.286 4.480 -0.001 0.000 0.261 55 M C 2.099 178.358 176.300 -0.068 0.000 1.067 55 M CA 1.537 56.793 55.300 -0.074 0.000 1.116 55 M CB -0.245 32.328 32.600 -0.046 0.000 1.348 55 M HN -0.064 nan 8.290 nan 0.000 0.407 56 K N 0.236 120.604 120.400 -0.053 0.000 2.209 56 K HA -0.074 4.246 4.320 -0.001 0.000 0.204 56 K C 1.866 178.443 176.600 -0.039 0.000 1.048 56 K CA 1.331 57.588 56.287 -0.050 0.000 0.940 56 K CB -0.198 32.275 32.500 -0.044 0.000 0.729 56 K HN 0.317 nan 8.250 nan 0.000 0.451 57 A N 0.906 123.709 122.820 -0.027 0.000 2.178 57 A HA 0.012 4.331 4.320 -0.001 0.000 0.211 57 A C 1.076 178.662 177.584 0.003 0.000 1.157 57 A CA 0.025 52.056 52.037 -0.010 0.000 0.780 57 A CB 0.180 19.178 19.000 -0.002 0.000 0.828 57 A HN 0.140 nan 8.150 nan 0.000 0.476 58 S N 0.165 115.862 115.700 -0.004 0.000 2.430 58 S HA 0.177 4.647 4.470 -0.001 0.000 0.282 58 S C 0.844 175.457 174.600 0.022 0.000 1.186 58 S CA -0.119 58.095 58.200 0.024 0.000 1.060 58 S CB 0.697 63.902 63.200 0.008 0.000 0.966 58 S HN 0.449 nan 8.310 nan 0.000 0.501 59 E N 3.728 123.958 120.200 0.051 0.000 2.208 59 E HA -0.063 4.286 4.350 -0.001 0.000 0.193 59 E C 1.232 177.883 176.600 0.086 0.000 0.988 59 E CA 1.206 57.636 56.400 0.051 0.000 0.828 59 E CB -0.031 29.700 29.700 0.051 0.000 0.763 59 E HN 0.829 nan 8.360 nan 0.000 0.478 60 D N -0.423 120.061 120.400 0.140 0.000 2.117 60 D HA -0.137 4.503 4.640 -0.001 0.000 0.198 60 D C 1.887 178.345 176.300 0.263 0.000 0.982 60 D CA 0.896 55.045 54.000 0.247 0.000 0.828 60 D CB -0.067 40.948 40.800 0.359 0.000 0.967 60 D HN 0.255 nan 8.370 nan 0.000 0.464 61 L N 0.309 121.545 121.223 0.021 0.000 2.046 61 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 61 L C 2.269 179.074 176.870 -0.108 0.000 1.077 61 L CA 1.385 56.002 54.840 -0.371 0.000 0.747 61 L CB -0.272 41.468 42.059 -0.531 0.000 0.896 61 L HN -0.007 nan 8.230 nan 0.000 0.432 62 K N 0.139 120.518 120.400 -0.036 0.000 2.097 62 K HA -0.194 4.125 4.320 -0.001 0.000 0.205 62 K C 1.996 178.616 176.600 0.033 0.000 1.050 62 K CA 1.332 57.609 56.287 -0.016 0.000 0.938 62 K CB 0.036 32.529 32.500 -0.012 0.000 0.718 62 K HN 0.377 nan 8.250 nan 0.000 0.442 63 K N -0.496 119.955 120.400 0.085 0.000 2.057 63 K HA -0.212 4.108 4.320 -0.001 0.000 0.207 63 K C 2.212 178.904 176.600 0.152 0.000 1.049 63 K CA 1.720 58.076 56.287 0.115 0.000 0.931 63 K CB -0.412 32.175 32.500 0.146 0.000 0.714 63 K HN 0.294 nan 8.250 nan 0.000 0.440 64 H N 0.487 119.631 119.070 0.124 0.000 2.389 64 H HA -0.025 4.530 4.556 -0.001 0.000 0.299 64 H C 2.078 177.465 175.328 0.098 0.000 1.081 64 H CA 1.684 57.832 56.048 0.166 0.000 1.345 64 H CB -0.438 29.507 29.762 0.304 0.000 1.393 64 H HN 0.272 nan 8.280 nan 0.000 0.520 65 G N -0.205 108.591 108.800 -0.006 0.000 2.440 65 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.218 65 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.218 65 G C 1.832 176.698 174.900 -0.056 0.000 1.154 65 G CA 1.218 46.280 45.100 -0.064 0.000 0.767 65 G HN 0.377 nan 8.290 nan 0.000 0.552 66 V N 0.785 120.684 119.914 -0.025 0.000 2.295 66 V HA -0.185 3.935 4.120 -0.001 0.000 0.246 66 V C 3.156 179.244 176.094 -0.011 0.000 1.049 66 V CA 2.369 64.664 62.300 -0.008 0.000 1.024 66 V CB -0.938 30.892 31.823 0.012 0.000 0.648 66 V HN 0.390 nan 8.190 nan 0.000 0.447 67 T N 0.058 114.592 114.554 -0.032 0.000 2.684 67 T HA -0.193 4.157 4.350 -0.001 0.000 0.267 67 T C 1.931 176.595 174.700 -0.061 0.000 1.036 67 T CA 1.817 63.895 62.100 -0.036 0.000 1.148 67 T CB -0.271 68.573 68.868 -0.041 0.000 0.863 67 T HN 0.276 nan 8.240 nan 0.000 0.436 68 V N 1.320 121.144 119.914 -0.150 0.000 2.295 68 V HA -0.099 4.020 4.120 -0.001 0.000 0.246 68 V C 2.477 178.582 176.094 0.018 0.000 1.049 68 V CA 1.510 63.769 62.300 -0.069 0.000 1.024 68 V CB -0.580 31.196 31.823 -0.078 0.000 0.648 68 V HN 0.443 nan 8.190 nan 0.000 0.447 69 L N -0.591 120.659 121.223 0.045 0.000 2.179 69 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 69 L C 2.596 179.586 176.870 0.201 0.000 1.096 69 L CA 1.495 56.431 54.840 0.159 0.000 0.779 69 L CB -0.864 41.254 42.059 0.099 0.000 0.922 69 L HN 0.375 nan 8.230 nan 0.000 0.443 70 T N 0.191 114.808 114.554 0.105 0.000 2.746 70 T HA -0.166 4.184 4.350 -0.001 0.000 0.267 70 T C 2.022 176.768 174.700 0.077 0.000 1.039 70 T CA 1.395 63.555 62.100 0.100 0.000 1.142 70 T CB -0.140 68.765 68.868 0.061 0.000 0.866 70 T HN 0.438 nan 8.240 nan 0.000 0.444 71 A N 1.155 124.004 122.820 0.048 0.000 1.898 71 A HA 0.019 4.339 4.320 -0.001 0.000 0.216 71 A C 2.235 179.792 177.584 -0.044 0.000 1.181 71 A CA 1.202 53.252 52.037 0.022 0.000 0.620 71 A CB -0.763 18.262 19.000 0.041 0.000 0.819 71 A HN 0.402 nan 8.150 nan 0.000 0.442 72 L N 0.155 121.330 121.223 -0.080 0.000 2.056 72 L HA 0.018 4.357 4.340 -0.001 0.000 0.207 72 L C 2.384 179.037 176.870 -0.361 0.000 1.078 72 L CA 2.289 56.966 54.840 -0.271 0.000 0.749 72 L CB -1.094 40.811 42.059 -0.257 0.000 0.901 72 L HN 0.294 nan 8.230 nan 0.000 0.433 73 G N -1.040 107.667 108.800 -0.154 0.000 2.442 73 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.219 73 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.219 73 G C 1.579 176.382 174.900 -0.162 0.000 1.141 73 G CA 0.784 45.762 45.100 -0.203 0.000 0.763 73 G HN 0.632 nan 8.290 nan 0.000 0.554 74 A N 0.454 123.233 122.820 -0.069 0.000 1.969 74 A HA 0.144 4.463 4.320 -0.001 0.000 0.218 74 A C 2.372 179.906 177.584 -0.083 0.000 1.169 74 A CA 1.027 53.035 52.037 -0.049 0.000 0.635 74 A CB -0.243 18.753 19.000 -0.006 0.000 0.810 74 A HN 0.388 nan 8.150 nan 0.000 0.445 75 I N -0.459 120.037 120.570 -0.123 0.000 2.163 75 I HA -0.224 3.945 4.170 -0.001 0.000 0.240 75 I C 2.319 178.356 176.117 -0.133 0.000 1.081 75 I CA 1.050 62.288 61.300 -0.104 0.000 1.353 75 I CB -0.345 37.554 38.000 -0.169 0.000 1.054 75 I HN 0.264 nan 8.210 nan 0.000 0.407 76 L N 0.524 121.587 121.223 -0.266 0.000 2.079 76 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 76 L C 2.309 179.018 176.870 -0.267 0.000 1.081 76 L CA 1.490 56.186 54.840 -0.241 0.000 0.752 76 L CB -0.520 41.253 42.059 -0.476 0.000 0.896 76 L HN 0.190 nan 8.230 nan 0.000 0.433 77 K N -0.441 119.817 120.400 -0.236 0.000 2.439 77 K HA -0.078 4.242 4.320 -0.001 0.000 0.197 77 K C 1.745 178.214 176.600 -0.219 0.000 1.041 77 K CA 0.384 56.557 56.287 -0.190 0.000 0.970 77 K CB 0.142 32.581 32.500 -0.102 0.000 0.773 77 K HN 0.064 nan 8.250 nan 0.000 0.479 78 K N 0.950 121.225 120.400 -0.208 0.000 2.432 78 K HA -0.010 4.310 4.320 -0.001 0.000 0.196 78 K C 0.021 176.427 176.600 -0.323 0.000 1.038 78 K CA 0.460 56.645 56.287 -0.169 0.000 0.986 78 K CB 0.042 32.520 32.500 -0.037 0.000 0.782 78 K HN 0.080 nan 8.250 nan 0.000 0.485 79 K N -0.079 119.874 120.400 -0.745 0.000 3.156 79 K HA -0.260 4.060 4.320 -0.001 0.000 0.266 79 K C 0.661 176.682 176.600 -0.965 0.000 0.966 79 K CA 0.300 55.589 56.287 -1.664 0.000 0.719 79 K CB -1.854 29.870 32.500 -1.293 0.000 1.333 79 K HN 0.507 nan 8.250 nan 0.000 0.468 80 G N -0.458 108.048 108.800 -0.489 0.000 2.234 80 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.235 80 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.235 80 G C -0.096 174.358 174.900 -0.745 0.000 0.997 80 G CA 0.286 45.156 45.100 -0.383 0.000 0.623 80 G HN 0.572 nan 8.290 nan 0.000 0.514 81 H N 1.236 120.099 119.070 -0.346 0.000 2.640 81 H HA 0.451 5.007 4.556 0.000 0.000 0.220 81 H C 1.390 176.633 175.328 -0.141 0.000 1.852 81 H CA 0.471 56.377 56.048 -0.236 0.000 1.275 81 H CB -0.468 29.200 29.762 -0.157 0.000 1.675 81 H HN 0.778 nan 8.280 nan 0.000 0.523 82 H N -1.387 117.700 119.070 0.029 0.000 2.784 82 H HA 0.167 4.722 4.556 -0.001 0.000 0.273 82 H C 0.597 175.950 175.328 0.041 0.000 1.112 82 H CA -0.112 55.954 56.048 0.031 0.000 1.162 82 H CB 0.572 30.354 29.762 0.033 0.000 1.586 82 H HN 0.256 nan 8.280 nan 0.000 0.548 83 E N 2.586 122.912 120.200 0.210 0.000 2.086 83 E HA -0.234 4.115 4.350 -0.001 0.000 0.205 83 E C 2.453 179.126 176.600 0.121 0.000 1.027 83 E CA 2.297 58.794 56.400 0.162 0.000 0.830 83 E CB -0.233 29.515 29.700 0.080 0.000 0.751 83 E HN 0.601 nan 8.360 nan 0.000 0.456 84 A N 0.534 123.412 122.820 0.095 0.000 1.898 84 A HA -0.169 4.151 4.320 -0.001 0.000 0.216 84 A C 1.987 179.616 177.584 0.075 0.000 1.181 84 A CA 1.572 53.651 52.037 0.071 0.000 0.620 84 A CB -0.431 18.601 19.000 0.053 0.000 0.819 84 A HN 0.148 nan 8.150 nan 0.000 0.442 85 E N -0.551 119.703 120.200 0.090 0.000 2.150 85 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 85 E C 1.670 178.317 176.600 0.077 0.000 0.985 85 E CA 0.648 57.095 56.400 0.079 0.000 0.814 85 E CB -0.207 29.541 29.700 0.079 0.000 0.752 85 E HN 0.426 nan 8.360 nan 0.000 0.466 86 L N 0.471 121.743 121.223 0.082 0.000 2.291 86 L HA -0.044 4.296 4.340 -0.001 0.000 0.214 86 L C 1.693 178.596 176.870 0.055 0.000 1.120 86 L CA 1.492 56.363 54.840 0.052 0.000 0.799 86 L CB -0.111 41.955 42.059 0.012 0.000 0.925 86 L HN -0.061 nan 8.230 nan 0.000 0.446 87 K N -0.338 120.099 120.400 0.063 0.000 2.025 87 K HA -0.089 4.231 4.320 -0.001 0.000 0.207 87 K C -0.524 176.117 176.600 0.068 0.000 1.049 87 K CA 1.632 57.956 56.287 0.061 0.000 0.933 87 K CB -1.001 31.532 32.500 0.054 0.000 0.714 87 K HN 0.284 nan 8.250 nan 0.000 0.438 88 P HA -0.081 nan 4.420 nan 0.000 0.219 88 P C 1.230 178.599 177.300 0.115 0.000 1.150 88 P CA 1.499 64.644 63.100 0.076 0.000 0.814 88 P CB -0.085 31.658 31.700 0.072 0.000 0.787 89 G N 0.354 109.239 108.800 0.142 0.000 2.403 89 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.216 89 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.216 89 G C 1.750 176.800 174.900 0.251 0.000 1.154 89 G CA 0.822 46.056 45.100 0.225 0.000 0.784 89 G HN 0.334 nan 8.290 nan 0.000 0.538 90 A N 0.474 123.386 122.820 0.154 0.000 1.902 90 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 90 A C 2.272 179.980 177.584 0.206 0.000 1.181 90 A CA 2.083 54.247 52.037 0.213 0.000 0.623 90 A CB -0.541 18.542 19.000 0.138 0.000 0.818 90 A HN 0.462 nan 8.150 nan 0.000 0.443 91 Q N 0.259 120.123 119.800 0.106 0.000 2.079 91 Q HA -0.174 4.166 4.340 -0.001 0.000 0.200 91 Q C 2.253 178.222 176.000 -0.051 0.000 0.974 91 Q CA 2.327 58.139 55.803 0.015 0.000 0.840 91 Q CB -0.223 28.518 28.738 0.005 0.000 0.898 91 Q HN 0.771 nan 8.270 nan 0.000 0.430 92 S N -0.903 114.797 115.700 -0.001 0.000 2.383 92 S HA -0.172 4.298 4.470 -0.001 0.000 0.227 92 S C 1.482 175.905 174.600 -0.294 0.000 1.026 92 S CA 1.290 59.381 58.200 -0.182 0.000 0.981 92 S CB -0.506 62.643 63.200 -0.086 0.000 0.818 92 S HN 0.534 nan 8.310 nan 0.000 0.472 93 H N 1.427 120.491 119.070 -0.011 0.000 2.462 93 H HA 0.425 4.980 4.556 -0.001 0.000 0.292 93 H C 2.379 177.550 175.328 -0.262 0.000 1.049 93 H CA 1.115 57.202 56.048 0.064 0.000 1.334 93 H CB -0.346 29.568 29.762 0.253 0.000 1.404 93 H HN 0.586 nan 8.280 nan 0.000 0.544 94 A N -0.575 122.022 122.820 -0.372 0.000 1.878 94 A HA -0.094 4.226 4.320 -0.001 0.000 0.213 94 A C 2.348 179.411 177.584 -0.869 0.000 1.192 94 A CA 1.841 53.258 52.037 -1.033 0.000 0.619 94 A CB -0.517 17.978 19.000 -0.841 0.000 0.837 94 A HN 0.467 nan 8.150 nan 0.000 0.446 95 T N -3.106 111.155 114.554 -0.489 0.000 2.990 95 T HA 0.095 4.444 4.350 -0.001 0.000 0.249 95 T C 1.786 176.285 174.700 -0.334 0.000 1.039 95 T CA 1.287 63.163 62.100 -0.373 0.000 1.036 95 T CB 0.055 68.781 68.868 -0.236 0.000 0.994 95 T HN 0.211 nan 8.240 nan 0.000 0.489 96 K N 0.768 120.923 120.400 -0.409 0.000 2.108 96 K HA 0.117 4.437 4.320 -0.001 0.000 0.204 96 K C 2.018 178.381 176.600 -0.396 0.000 1.036 96 K CA 1.387 57.413 56.287 -0.435 0.000 0.965 96 K CB -0.646 31.492 32.500 -0.603 0.000 0.804 96 K HN 0.406 nan 8.250 nan 0.000 0.454 97 H N 0.566 119.471 119.070 -0.275 0.000 2.525 97 H HA 0.214 4.769 4.556 -0.001 0.000 0.275 97 H C -0.071 175.112 175.328 -0.242 0.000 0.984 97 H CA 0.563 56.445 56.048 -0.277 0.000 1.264 97 H CB 0.139 29.670 29.762 -0.385 0.000 1.432 97 H HN 0.041 nan 8.280 nan 0.000 0.549 98 K N 0.648 120.901 120.400 -0.244 0.000 3.898 98 K HA -0.108 4.212 4.320 -0.001 0.000 0.282 98 K C -1.253 175.278 176.600 -0.116 0.000 1.014 98 K CA 0.106 56.191 56.287 -0.335 0.000 0.848 98 K CB -1.241 31.158 32.500 -0.168 0.000 1.469 98 K HN 0.160 nan 8.250 nan 0.000 0.446 99 I N 2.326 122.862 120.570 -0.056 0.000 2.328 99 I HA 0.265 4.435 4.170 -0.001 0.000 0.287 99 I C -1.825 174.464 176.117 0.285 0.000 1.012 99 I CA -2.860 58.534 61.300 0.156 0.000 1.195 99 I CB 0.647 38.842 38.000 0.325 0.000 1.350 99 I HN 0.069 nan 8.210 nan 0.000 0.464 100 P HA 0.180 nan 4.420 nan 0.000 0.272 100 P C 1.251 178.576 177.300 0.041 0.000 1.223 100 P CA -0.360 62.755 63.100 0.026 0.000 0.784 100 P CB 1.503 33.011 31.700 -0.320 0.000 0.923 101 I N 0.931 121.535 120.570 0.056 0.000 2.335 101 I HA -0.229 3.941 4.170 -0.001 0.000 0.251 101 I C 2.121 178.165 176.117 -0.122 0.000 1.129 101 I CA 1.695 62.962 61.300 -0.055 0.000 1.402 101 I CB -1.078 36.862 38.000 -0.101 0.000 1.069 101 I HN 0.437 nan 8.210 nan 0.000 0.424 102 K N 0.878 121.167 120.400 -0.185 0.000 2.074 102 K HA -0.224 4.095 4.320 -0.001 0.000 0.209 102 K C 1.996 178.277 176.600 -0.533 0.000 1.048 102 K CA 1.714 57.791 56.287 -0.351 0.000 0.926 102 K CB -0.401 31.919 32.500 -0.300 0.000 0.713 102 K HN 0.204 nan 8.250 nan 0.000 0.444 103 Y N 0.189 120.240 120.300 -0.415 0.000 2.373 103 Y HA 0.017 4.567 4.550 -0.001 0.000 0.293 103 Y C 1.848 177.711 175.900 -0.061 0.000 1.129 103 Y CA 0.444 58.405 58.100 -0.232 0.000 1.226 103 Y CB -0.424 38.088 38.460 0.088 0.000 1.000 103 Y HN -0.005 nan 8.280 nan 0.000 0.549 104 L N -0.504 120.779 121.223 0.100 0.000 2.156 104 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 104 L C 2.082 178.992 176.870 0.067 0.000 1.095 104 L CA 1.140 56.041 54.840 0.101 0.000 0.770 104 L CB -0.411 41.659 42.059 0.020 0.000 0.914 104 L HN 0.173 nan 8.230 nan 0.000 0.439 105 E N -0.128 120.044 120.200 -0.046 0.000 2.072 105 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 105 E C 2.139 178.806 176.600 0.111 0.000 0.985 105 E CA 1.125 57.518 56.400 -0.013 0.000 0.801 105 E CB -0.060 29.578 29.700 -0.102 0.000 0.750 105 E HN 0.300 nan 8.360 nan 0.000 0.452 106 F N 0.667 120.606 119.950 -0.018 0.000 2.134 106 F HA -0.134 4.392 4.527 -0.001 0.000 0.299 106 F C 2.279 178.095 175.800 0.027 0.000 1.097 106 F CA 0.617 58.538 58.000 -0.132 0.000 1.264 106 F CB -0.720 38.041 39.000 -0.399 0.000 1.001 106 F HN 0.033 nan 8.300 nan 0.000 0.479 107 I N -1.024 119.698 120.570 0.253 0.000 2.676 107 I HA -0.219 3.951 4.170 -0.001 0.000 0.259 107 I C 2.190 178.407 176.117 0.167 0.000 1.194 107 I CA 0.676 62.090 61.300 0.191 0.000 1.473 107 I CB -0.196 37.917 38.000 0.188 0.000 1.096 107 I HN -0.016 nan 8.210 nan 0.000 0.443 108 S N 0.474 116.277 115.700 0.171 0.000 2.368 108 S HA -0.270 4.199 4.470 -0.001 0.000 0.225 108 S C 1.857 176.557 174.600 0.167 0.000 1.030 108 S CA 1.769 60.062 58.200 0.156 0.000 0.999 108 S CB -0.295 62.991 63.200 0.144 0.000 0.844 108 S HN 0.565 nan 8.310 nan 0.000 0.459 109 E N 1.192 121.504 120.200 0.186 0.000 2.077 109 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 109 E C 2.093 178.806 176.600 0.188 0.000 0.989 109 E CA 1.057 57.573 56.400 0.194 0.000 0.800 109 E CB -0.240 29.598 29.700 0.230 0.000 0.746 109 E HN 0.477 nan 8.360 nan 0.000 0.452 110 A N 0.913 123.832 122.820 0.164 0.000 1.930 110 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 110 A C 2.137 179.808 177.584 0.145 0.000 1.175 110 A CA 1.077 53.188 52.037 0.122 0.000 0.627 110 A CB -0.479 18.558 19.000 0.062 0.000 0.815 110 A HN 0.324 nan 8.150 nan 0.000 0.443 111 I N -0.477 120.176 120.570 0.138 0.000 2.252 111 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 111 I C 2.255 178.443 176.117 0.120 0.000 1.102 111 I CA 1.204 62.580 61.300 0.127 0.000 1.385 111 I CB -0.234 37.848 38.000 0.136 0.000 1.064 111 I HN 0.286 nan 8.210 nan 0.000 0.414 112 I N -0.037 120.639 120.570 0.177 0.000 2.252 112 I HA -0.335 3.834 4.170 -0.001 0.000 0.245 112 I C 2.626 178.874 176.117 0.217 0.000 1.102 112 I CA 1.491 62.934 61.300 0.238 0.000 1.385 112 I CB -0.498 37.682 38.000 0.300 0.000 1.064 112 I HN 0.303 nan 8.210 nan 0.000 0.414 113 H N 0.517 119.658 119.070 0.119 0.000 2.319 113 H HA -0.156 4.399 4.556 -0.001 0.000 0.299 113 H C 2.150 177.532 175.328 0.090 0.000 1.092 113 H CA 2.185 58.298 56.048 0.110 0.000 1.302 113 H CB -0.046 29.756 29.762 0.067 0.000 1.373 113 H HN 0.040 nan 8.280 nan 0.000 0.497 114 V N 0.093 120.080 119.914 0.122 0.000 2.358 114 V HA -0.184 3.936 4.120 -0.001 0.000 0.246 114 V C 2.361 178.422 176.094 -0.056 0.000 1.047 114 V CA 1.321 63.639 62.300 0.030 0.000 1.035 114 V CB -0.490 31.378 31.823 0.075 0.000 0.658 114 V HN 0.327 nan 8.190 nan 0.000 0.452 115 L N -0.296 120.855 121.223 -0.119 0.000 2.083 115 L HA -0.153 4.187 4.340 -0.001 0.000 0.209 115 L C 2.401 179.085 176.870 -0.310 0.000 1.083 115 L CA 2.082 56.737 54.840 -0.308 0.000 0.752 115 L CB -1.306 40.202 42.059 -0.918 0.000 0.899 115 L HN 0.511 nan 8.230 nan 0.000 0.433 116 H N -1.063 117.861 119.070 -0.244 0.000 2.357 116 H HA -0.086 4.470 4.556 0.000 0.000 0.301 116 H C 2.234 177.531 175.328 -0.053 0.000 1.082 116 H CA 1.807 57.896 56.048 0.069 0.000 1.342 116 H CB 0.235 30.090 29.762 0.155 0.000 1.389 116 H HN 0.237 nan 8.280 nan 0.000 0.511 117 S N -0.032 115.553 115.700 -0.191 0.000 2.368 117 S HA -0.046 4.424 4.470 -0.001 0.000 0.224 117 S C 2.003 176.448 174.600 -0.258 0.000 1.029 117 S CA 1.233 59.282 58.200 -0.251 0.000 0.988 117 S CB -0.000 63.051 63.200 -0.247 0.000 0.838 117 S HN 0.463 nan 8.310 nan 0.000 0.462 118 R N -0.024 120.304 120.500 -0.288 0.000 2.223 118 R HA 0.153 4.493 4.340 -0.001 0.000 0.198 118 R C 0.196 176.089 176.300 -0.678 0.000 0.984 118 R CA 0.631 56.438 56.100 -0.487 0.000 1.018 118 R CB 0.166 30.117 30.300 -0.582 0.000 0.945 118 R HN 0.426 nan 8.270 nan 0.000 0.479 119 H N 0.042 119.053 119.070 -0.098 0.000 2.551 119 H HA 0.183 4.738 4.556 -0.001 0.000 0.238 119 H C -1.943 173.390 175.328 0.009 0.000 1.345 119 H CA -1.612 54.410 56.048 -0.043 0.000 1.105 119 H CB 1.051 30.786 29.762 -0.044 0.000 1.805 119 H HN 0.079 nan 8.280 nan 0.000 0.553 120 P HA -0.111 nan 4.420 nan 0.000 0.218 120 P C 1.750 179.096 177.300 0.077 0.000 1.149 120 P CA 1.172 64.263 63.100 -0.015 0.000 0.817 120 P CB 0.049 31.676 31.700 -0.122 0.000 0.785 121 G N -0.435 108.413 108.800 0.080 0.000 2.484 121 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.218 121 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.218 121 G C 1.416 176.402 174.900 0.143 0.000 1.130 121 G CA 0.298 45.453 45.100 0.091 0.000 0.784 121 G HN 0.248 nan 8.290 nan 0.000 0.543 122 N N -0.748 118.076 118.700 0.206 0.000 2.187 122 N HA 0.153 4.893 4.740 -0.001 0.000 0.212 122 N C -0.790 174.927 175.510 0.345 0.000 1.152 122 N CA -0.261 52.946 53.050 0.262 0.000 0.872 122 N CB 0.689 39.312 38.487 0.227 0.000 1.025 122 N HN 0.212 nan 8.380 nan 0.000 0.514 123 F N 1.032 121.046 119.950 0.108 0.000 2.577 123 F HA 0.473 4.999 4.527 -0.001 0.000 0.342 123 F C 0.843 176.713 175.800 0.117 0.000 1.479 123 F CA -0.964 57.105 58.000 0.116 0.000 1.110 123 F CB 0.115 39.199 39.000 0.141 0.000 1.306 123 F HN -0.188 nan 8.300 nan 0.000 0.554 124 G N 0.460 109.273 108.800 0.022 0.000 2.553 124 G HA2 0.382 4.342 3.960 -0.001 0.000 0.278 124 G HA3 0.382 4.342 3.960 -0.001 0.000 0.278 124 G C 1.061 175.881 174.900 -0.134 0.000 1.349 124 G CA -0.027 45.064 45.100 -0.015 0.000 1.037 124 G HN 0.521 nan 8.290 nan 0.000 0.508 125 A N -0.519 122.249 122.820 -0.086 0.000 1.883 125 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 125 A C 2.024 179.522 177.584 -0.144 0.000 1.186 125 A CA 2.387 54.357 52.037 -0.111 0.000 0.624 125 A CB -0.573 18.392 19.000 -0.059 0.000 0.822 125 A HN 0.528 nan 8.150 nan 0.000 0.444 126 D N -0.149 120.185 120.400 -0.109 0.000 2.117 126 D HA -0.019 4.621 4.640 -0.001 0.000 0.198 126 D C 2.234 178.449 176.300 -0.141 0.000 0.982 126 D CA 1.538 55.476 54.000 -0.104 0.000 0.828 126 D CB -0.483 40.276 40.800 -0.067 0.000 0.967 126 D HN 0.429 nan 8.370 nan 0.000 0.464 127 A N 0.666 123.386 122.820 -0.166 0.000 1.930 127 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 127 A C 2.128 179.470 177.584 -0.403 0.000 1.175 127 A CA 1.678 53.606 52.037 -0.181 0.000 0.627 127 A CB -0.635 18.321 19.000 -0.072 0.000 0.815 127 A HN 0.250 nan 8.150 nan 0.000 0.443 128 Q N -0.568 118.795 119.800 -0.728 0.000 2.079 128 Q HA -0.093 4.247 4.340 -0.001 0.000 0.200 128 Q C 2.042 177.877 176.000 -0.274 0.000 0.974 128 Q CA 1.557 56.882 55.803 -0.798 0.000 0.840 128 Q CB -0.519 27.803 28.738 -0.693 0.000 0.898 128 Q HN 0.561 nan 8.270 nan 0.000 0.430 129 G N 0.277 108.954 108.800 -0.205 0.000 2.418 129 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.217 129 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.217 129 G C 1.437 176.268 174.900 -0.115 0.000 1.158 129 G CA 0.866 45.892 45.100 -0.123 0.000 0.771 129 G HN 0.495 nan 8.290 nan 0.000 0.545 130 A N 0.166 122.908 122.820 -0.130 0.000 1.898 130 A HA 0.055 4.375 4.320 -0.001 0.000 0.216 130 A C 2.304 179.817 177.584 -0.118 0.000 1.181 130 A CA 2.161 54.112 52.037 -0.143 0.000 0.620 130 A CB -0.343 18.580 19.000 -0.129 0.000 0.819 130 A HN 0.385 nan 8.150 nan 0.000 0.442 131 M N 0.562 120.149 119.600 -0.021 0.000 2.159 131 M HA -0.113 4.367 4.480 -0.001 0.000 0.263 131 M C 1.665 177.992 176.300 0.045 0.000 1.063 131 M CA 2.133 57.480 55.300 0.078 0.000 1.110 131 M CB -0.846 31.946 32.600 0.320 0.000 1.374 131 M HN 0.509 nan 8.290 nan 0.000 0.411 132 N N -0.046 118.671 118.700 0.029 0.000 2.120 132 N HA -0.200 4.540 4.740 -0.001 0.000 0.188 132 N C 1.727 177.230 175.510 -0.012 0.000 1.024 132 N CA 1.757 54.823 53.050 0.026 0.000 0.852 132 N CB -0.183 38.312 38.487 0.013 0.000 1.003 132 N HN 0.449 nan 8.380 nan 0.000 0.424 133 K N -0.498 119.863 120.400 -0.065 0.000 2.097 133 K HA -0.025 4.295 4.320 -0.001 0.000 0.206 133 K C 1.838 178.374 176.600 -0.107 0.000 1.049 133 K CA 1.161 57.391 56.287 -0.095 0.000 0.933 133 K CB -0.224 32.184 32.500 -0.155 0.000 0.717 133 K HN 0.289 nan 8.250 nan 0.000 0.442 134 A N 0.818 123.547 122.820 -0.152 0.000 1.898 134 A HA -0.105 4.214 4.320 -0.001 0.000 0.216 134 A C 1.999 179.605 177.584 0.036 0.000 1.181 134 A CA 1.165 53.128 52.037 -0.123 0.000 0.620 134 A CB -0.471 18.434 19.000 -0.159 0.000 0.819 134 A HN 0.272 nan 8.150 nan 0.000 0.442 135 L N -0.972 120.274 121.223 0.037 0.000 2.217 135 L HA -0.109 4.230 4.340 -0.001 0.000 0.211 135 L C 2.477 179.436 176.870 0.149 0.000 1.107 135 L CA 1.049 55.955 54.840 0.110 0.000 0.783 135 L CB -0.460 41.655 42.059 0.093 0.000 0.919 135 L HN 0.455 nan 8.230 nan 0.000 0.442 136 E N 0.122 120.367 120.200 0.075 0.000 2.106 136 E HA -0.233 4.117 4.350 -0.001 0.000 0.192 136 E C 2.092 178.724 176.600 0.053 0.000 0.984 136 E CA 0.883 57.311 56.400 0.048 0.000 0.806 136 E CB -0.041 29.668 29.700 0.014 0.000 0.750 136 E HN 0.246 nan 8.360 nan 0.000 0.458 137 L N 0.701 121.971 121.223 0.079 0.000 1.989 137 L HA -0.189 4.151 4.340 -0.001 0.000 0.211 137 L C 2.136 179.105 176.870 0.164 0.000 1.071 137 L CA 1.645 56.558 54.840 0.121 0.000 0.749 137 L CB -0.660 41.502 42.059 0.172 0.000 0.890 137 L HN 0.086 nan 8.230 nan 0.000 0.431 138 F N 0.607 120.564 119.950 0.012 0.000 2.095 138 F HA -0.238 4.290 4.527 0.000 0.000 0.298 138 F C 2.563 178.296 175.800 -0.112 0.000 1.104 138 F CA 1.909 59.852 58.000 -0.095 0.000 1.232 138 F CB -0.402 38.531 39.000 -0.112 0.000 0.987 138 F HN 0.045 nan 8.300 nan 0.000 0.475 139 R N 0.339 120.744 120.500 -0.159 0.000 2.096 139 R HA -0.195 4.144 4.340 -0.001 0.000 0.235 139 R C 2.357 178.499 176.300 -0.264 0.000 1.127 139 R CA 1.732 57.651 56.100 -0.302 0.000 0.968 139 R CB -0.549 29.679 30.300 -0.119 0.000 0.861 139 R HN 0.360 nan 8.270 nan 0.000 0.440 140 K N 0.984 121.302 120.400 -0.136 0.000 2.057 140 K HA -0.160 4.160 4.320 -0.001 0.000 0.206 140 K C 1.280 177.810 176.600 -0.116 0.000 1.050 140 K CA 1.943 58.169 56.287 -0.101 0.000 0.935 140 K CB 0.031 32.508 32.500 -0.039 0.000 0.715 140 K HN -0.046 nan 8.250 nan 0.000 0.439 141 D N 0.781 121.120 120.400 -0.101 0.000 2.144 141 D HA -0.106 4.534 4.640 -0.001 0.000 0.200 141 D C 1.890 178.080 176.300 -0.182 0.000 0.978 141 D CA 0.789 54.747 54.000 -0.069 0.000 0.833 141 D CB 0.036 40.881 40.800 0.074 0.000 0.961 141 D HN 0.219 nan 8.370 nan 0.000 0.470 142 I N 0.929 121.273 120.570 -0.377 0.000 2.353 142 I HA -0.141 4.029 4.170 -0.001 0.000 0.248 142 I C 2.356 178.179 176.117 -0.489 0.000 1.119 142 I CA 0.552 61.554 61.300 -0.497 0.000 1.417 142 I CB -0.995 36.526 38.000 -0.799 0.000 1.078 142 I HN -0.113 nan 8.210 nan 0.000 0.421 143 A N 1.023 123.600 122.820 -0.406 0.000 1.908 143 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 143 A C 2.552 180.083 177.584 -0.089 0.000 1.181 143 A CA 1.995 53.874 52.037 -0.262 0.000 0.627 143 A CB -0.674 18.220 19.000 -0.176 0.000 0.818 143 A HN 0.415 nan 8.150 nan 0.000 0.445 144 A N -0.813 121.961 122.820 -0.078 0.000 1.969 144 A HA -0.068 4.251 4.320 -0.001 0.000 0.218 144 A C 2.033 179.630 177.584 0.023 0.000 1.169 144 A CA 2.018 54.044 52.037 -0.017 0.000 0.635 144 A CB -0.288 18.702 19.000 -0.017 0.000 0.810 144 A HN 0.354 nan 8.150 nan 0.000 0.445 145 K N -0.972 119.439 120.400 0.019 0.000 2.057 145 K HA -0.030 4.290 4.320 -0.001 0.000 0.206 145 K C 1.680 178.395 176.600 0.192 0.000 1.050 145 K CA 1.044 57.378 56.287 0.079 0.000 0.935 145 K CB -0.650 31.885 32.500 0.059 0.000 0.715 145 K HN 0.514 nan 8.250 nan 0.000 0.439 146 Y N 1.319 121.629 120.300 0.018 0.000 2.114 146 Y HA -0.227 4.322 4.550 -0.002 0.000 0.282 146 Y C 2.252 178.189 175.900 0.061 0.000 1.165 146 Y CA 1.266 59.413 58.100 0.079 0.000 1.148 146 Y CB -0.606 37.925 38.460 0.117 0.000 0.972 146 Y HN 0.080 nan 8.280 nan 0.000 0.504 147 K N 0.400 120.912 120.400 0.185 0.000 2.026 147 K HA -0.196 4.124 4.320 -0.001 0.000 0.208 147 K C 1.909 178.548 176.600 0.065 0.000 1.048 147 K CA 1.869 58.209 56.287 0.087 0.000 0.929 147 K CB -0.129 32.400 32.500 0.048 0.000 0.713 147 K HN 0.340 nan 8.250 nan 0.000 0.439 148 E N 0.279 120.519 120.200 0.066 0.000 2.110 148 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 148 E C 1.864 178.491 176.600 0.045 0.000 0.988 148 E CA 1.093 57.522 56.400 0.047 0.000 0.804 148 E CB -0.021 29.705 29.700 0.044 0.000 0.745 148 E HN 0.345 nan 8.360 nan 0.000 0.458 149 L N -0.718 120.542 121.223 0.062 0.000 2.478 149 L HA 0.078 4.418 4.340 -0.001 0.000 0.223 149 L C 1.498 178.387 176.870 0.031 0.000 1.140 149 L CA 0.561 55.425 54.840 0.040 0.000 0.842 149 L CB 0.083 42.163 42.059 0.035 0.000 0.953 149 L HN 0.318 nan 8.230 nan 0.000 0.452 150 G N -1.368 107.460 108.800 0.048 0.000 2.163 150 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.213 150 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.213 150 G C 0.381 175.320 174.900 0.064 0.000 0.991 150 G CA 0.257 45.380 45.100 0.037 0.000 0.653 150 G HN 0.281 nan 8.290 nan 0.000 0.518 151 Y N 0.269 120.512 120.300 -0.094 0.000 2.351 151 Y HA 0.369 4.920 4.550 0.003 0.000 0.291 151 Y C 1.710 177.559 175.900 -0.085 0.000 1.153 151 Y CA 1.601 59.610 58.100 -0.151 0.000 1.193 151 Y CB 0.047 38.302 38.460 -0.342 0.000 1.187 151 Y HN 0.255 nan 8.280 nan 0.000 0.524 152 Q N 1.659 121.427 119.800 -0.052 0.000 2.378 152 Q HA -0.148 4.192 4.340 -0.001 0.000 0.296 152 Q C -0.167 175.623 176.000 -0.350 0.000 1.209 152 Q CA 0.732 56.498 55.803 -0.062 0.000 0.910 152 Q CB -1.561 27.151 28.738 -0.043 0.000 1.240 152 Q HN 0.685 nan 8.270 nan 0.000 0.499 153 G N 0.000 108.203 108.800 -0.995 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.349 45.100 -1.252 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925