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 1mlf_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTAL TALGAILKKK GHHEAELKPL 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 0.000 176.304 176.300 0.007 0.000 1.140 0 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 0 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 1 V N 2.359 122.271 119.914 -0.004 0.000 2.525 1 V HA 0.505 4.624 4.120 -0.001 0.000 0.299 1 V C -0.753 175.327 176.094 -0.023 0.000 1.034 1 V CA -0.571 61.737 62.300 0.015 0.000 0.863 1 V CB 1.927 33.762 31.823 0.020 0.000 0.999 1 V HN 0.694 nan 8.190 nan 0.000 0.423 2 L N 4.090 125.281 121.223 -0.054 0.000 2.395 2 L HA 0.497 4.836 4.340 -0.001 0.000 0.269 2 L C 1.004 177.815 176.870 -0.098 0.000 1.133 2 L CA 0.775 55.461 54.840 -0.256 0.000 0.812 2 L CB 1.680 43.212 42.059 -0.879 0.000 1.125 2 L HN 0.891 nan 8.230 nan 0.000 0.452 3 S N 0.740 116.381 115.700 -0.099 0.000 2.634 3 S HA 0.134 4.603 4.470 -0.001 0.000 0.261 3 S C 0.962 175.624 174.600 0.103 0.000 1.271 3 S CA -0.177 58.032 58.200 0.016 0.000 0.985 3 S CB 0.769 63.964 63.200 -0.009 0.000 0.968 3 S HN 0.631 nan 8.310 nan 0.000 0.568 4 E N 1.100 121.396 120.200 0.159 0.000 2.106 4 E HA 0.019 4.368 4.350 -0.001 0.000 0.192 4 E C 2.009 178.703 176.600 0.157 0.000 0.984 4 E CA 1.732 58.268 56.400 0.227 0.000 0.806 4 E CB -1.163 28.625 29.700 0.147 0.000 0.750 4 E HN 0.831 nan 8.360 nan 0.000 0.458 5 G N 0.320 109.162 108.800 0.070 0.000 2.422 5 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.218 5 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.218 5 G C 1.423 176.331 174.900 0.012 0.000 1.146 5 G CA 0.849 45.971 45.100 0.036 0.000 0.769 5 G HN 0.360 nan 8.290 nan 0.000 0.547 6 E N -0.378 119.791 120.200 -0.051 0.000 2.047 6 E HA -0.133 4.217 4.350 -0.001 0.000 0.191 6 E C 2.221 178.749 176.600 -0.120 0.000 0.987 6 E CA 0.769 57.084 56.400 -0.143 0.000 0.799 6 E CB -0.229 29.303 29.700 -0.280 0.000 0.752 6 E HN 0.700 nan 8.360 nan 0.000 0.449 7 W N 1.524 122.837 121.300 0.023 0.000 2.342 7 W HA -0.197 4.463 4.660 -0.001 0.000 0.297 7 W C 2.601 179.148 176.519 0.046 0.000 1.213 7 W CA 0.404 57.766 57.345 0.028 0.000 1.251 7 W CB 0.025 29.499 29.460 0.024 0.000 1.136 7 W HN 0.097 nan 8.180 nan 0.000 0.526 8 Q N 0.231 120.181 119.800 0.250 0.000 2.050 8 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 8 Q C 2.251 178.360 176.000 0.182 0.000 0.980 8 Q CA 1.466 57.380 55.803 0.185 0.000 0.840 8 Q CB -1.020 27.785 28.738 0.112 0.000 0.898 8 Q HN 0.445 nan 8.270 nan 0.000 0.424 9 L N -0.020 121.279 121.223 0.127 0.000 2.079 9 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 9 L C 2.433 179.425 176.870 0.202 0.000 1.081 9 L CA 0.739 55.661 54.840 0.136 0.000 0.752 9 L CB -0.435 41.657 42.059 0.056 0.000 0.896 9 L HN 0.037 nan 8.230 nan 0.000 0.433 10 V N -0.207 119.818 119.914 0.185 0.000 2.379 10 V HA -0.209 3.911 4.120 -0.001 0.000 0.245 10 V C 2.153 178.411 176.094 0.273 0.000 1.044 10 V CA 1.321 63.753 62.300 0.220 0.000 1.036 10 V CB -0.178 31.753 31.823 0.179 0.000 0.664 10 V HN 0.353 nan 8.190 nan 0.000 0.453 11 L N -0.649 120.740 121.223 0.277 0.000 2.478 11 L HA -0.047 4.293 4.340 -0.001 0.000 0.223 11 L C 2.370 179.380 176.870 0.233 0.000 1.140 11 L CA 0.844 55.837 54.840 0.254 0.000 0.842 11 L CB -0.593 41.589 42.059 0.204 0.000 0.953 11 L HN 0.444 nan 8.230 nan 0.000 0.452 12 H N -0.526 118.626 119.070 0.138 0.000 2.372 12 H HA -0.091 4.464 4.556 -0.001 0.000 0.301 12 H C 2.051 177.415 175.328 0.059 0.000 1.065 12 H CA 1.560 57.660 56.048 0.087 0.000 1.364 12 H CB 0.197 30.005 29.762 0.076 0.000 1.406 12 H HN 0.022 nan 8.280 nan 0.000 0.521 13 V N 0.275 120.229 119.914 0.067 0.000 2.719 13 V HA -0.116 4.003 4.120 -0.001 0.000 0.252 13 V C 2.022 178.015 176.094 -0.169 0.000 1.065 13 V CA 1.268 63.511 62.300 -0.096 0.000 1.086 13 V CB -0.536 31.363 31.823 0.126 0.000 0.700 13 V HN 0.671 nan 8.190 nan 0.000 0.467 14 W N 0.541 121.749 121.300 -0.152 0.000 2.363 14 W HA -0.199 4.461 4.660 -0.001 0.000 0.296 14 W C 2.277 178.663 176.519 -0.221 0.000 1.212 14 W CA 1.606 58.846 57.345 -0.176 0.000 1.260 14 W CB -0.229 29.185 29.460 -0.076 0.000 1.131 14 W HN 0.411 nan 8.180 nan 0.000 0.530 15 A N 0.667 123.418 122.820 -0.115 0.000 2.019 15 A HA -0.214 4.105 4.320 -0.001 0.000 0.219 15 A C 1.959 179.356 177.584 -0.312 0.000 1.164 15 A CA 1.561 53.493 52.037 -0.176 0.000 0.644 15 A CB -0.492 18.436 19.000 -0.121 0.000 0.805 15 A HN 0.103 nan 8.150 nan 0.000 0.449 16 K N -0.339 119.800 120.400 -0.436 0.000 2.044 16 K HA 0.009 4.329 4.320 -0.001 0.000 0.204 16 K C 1.992 178.255 176.600 -0.561 0.000 1.049 16 K CA 1.180 57.187 56.287 -0.467 0.000 0.945 16 K CB -1.210 30.885 32.500 -0.675 0.000 0.724 16 K HN 0.311 nan 8.250 nan 0.000 0.440 17 V N 2.476 121.855 119.914 -0.892 0.000 2.278 17 V HA -0.255 3.864 4.120 -0.001 0.000 0.251 17 V C 2.017 177.560 176.094 -0.918 0.000 1.062 17 V CA 1.912 63.426 62.300 -1.310 0.000 1.038 17 V CB -0.569 30.283 31.823 -1.620 0.000 0.646 17 V HN 0.412 nan 8.190 nan 0.000 0.447 18 E N -0.028 119.739 120.200 -0.721 0.000 2.463 18 E HA -0.119 4.230 4.350 -0.001 0.000 0.201 18 E C 2.090 178.551 176.600 -0.232 0.000 1.045 18 E CA 0.837 56.992 56.400 -0.408 0.000 0.872 18 E CB -0.243 29.291 29.700 -0.277 0.000 0.797 18 E HN 0.654 nan 8.360 nan 0.000 0.538 19 A N 1.283 123.979 122.820 -0.206 0.000 2.119 19 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 19 A C 0.994 178.549 177.584 -0.049 0.000 1.153 19 A CA 0.856 52.835 52.037 -0.097 0.000 0.692 19 A CB 0.350 19.315 19.000 -0.057 0.000 0.799 19 A HN 0.085 nan 8.150 nan 0.000 0.458 20 D N -1.161 119.221 120.400 -0.031 0.000 2.714 20 D HA 0.283 4.923 4.640 -0.001 0.000 0.264 20 D C 0.696 177.050 176.300 0.090 0.000 1.231 20 D CA -0.239 53.794 54.000 0.054 0.000 0.802 20 D CB 0.258 41.125 40.800 0.113 0.000 1.319 20 D HN -0.121 nan 8.370 nan 0.000 0.528 21 V N 1.505 121.399 119.914 -0.034 0.000 2.287 21 V HA -0.202 3.917 4.120 -0.001 0.000 0.248 21 V C 2.607 178.703 176.094 0.004 0.000 1.053 21 V CA 2.308 64.570 62.300 -0.063 0.000 1.027 21 V CB -0.682 31.095 31.823 -0.077 0.000 0.646 21 V HN 0.556 nan 8.190 nan 0.000 0.447 22 A N 0.404 123.225 122.820 0.002 0.000 1.933 22 A HA -0.079 4.240 4.320 -0.001 0.000 0.218 22 A C 2.405 179.982 177.584 -0.012 0.000 1.175 22 A CA 1.928 53.962 52.037 -0.005 0.000 0.628 22 A CB -1.161 17.834 19.000 -0.010 0.000 0.814 22 A HN 0.537 nan 8.150 nan 0.000 0.444 23 G N -1.239 107.555 108.800 -0.011 0.000 2.402 23 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.216 23 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.216 23 G C 1.382 176.218 174.900 -0.106 0.000 1.162 23 G CA 1.259 46.316 45.100 -0.073 0.000 0.777 23 G HN 0.673 nan 8.290 nan 0.000 0.539 24 H N 0.237 119.250 119.070 -0.096 0.000 2.321 24 H HA 0.026 4.582 4.556 -0.001 0.000 0.300 24 H C 2.851 178.127 175.328 -0.086 0.000 1.087 24 H CA 1.419 57.407 56.048 -0.101 0.000 1.319 24 H CB -0.445 29.225 29.762 -0.154 0.000 1.379 24 H HN 0.346 nan 8.280 nan 0.000 0.501 25 G N 0.099 108.925 108.800 0.043 0.000 2.469 25 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.219 25 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.219 25 G C 1.558 176.426 174.900 -0.052 0.000 1.150 25 G CA 0.920 46.017 45.100 -0.004 0.000 0.763 25 G HN 0.398 nan 8.290 nan 0.000 0.561 26 Q N -0.138 119.623 119.800 -0.065 0.000 2.002 26 Q HA -0.140 4.199 4.340 -0.001 0.000 0.204 26 Q C 2.406 178.344 176.000 -0.104 0.000 0.988 26 Q CA 1.678 57.425 55.803 -0.094 0.000 0.843 26 Q CB -0.165 28.521 28.738 -0.086 0.000 0.908 26 Q HN 0.339 nan 8.270 nan 0.000 0.420 27 D N 0.263 120.605 120.400 -0.096 0.000 2.133 27 D HA -0.193 4.447 4.640 -0.001 0.000 0.192 27 D C 1.768 178.022 176.300 -0.076 0.000 1.001 27 D CA 1.180 55.127 54.000 -0.088 0.000 0.844 27 D CB -0.235 40.500 40.800 -0.107 0.000 0.944 27 D HN 0.240 nan 8.370 nan 0.000 0.447 28 I N 0.145 120.679 120.570 -0.060 0.000 2.142 28 I HA -0.239 3.930 4.170 -0.001 0.000 0.240 28 I C 2.387 178.402 176.117 -0.170 0.000 1.078 28 I CA 0.759 62.027 61.300 -0.053 0.000 1.343 28 I CB -0.129 37.875 38.000 0.007 0.000 1.046 28 I HN 0.020 nan 8.210 nan 0.000 0.405 29 L N 0.121 121.186 121.223 -0.263 0.000 2.083 29 L HA -0.211 4.129 4.340 -0.001 0.000 0.209 29 L C 2.482 178.896 176.870 -0.759 0.000 1.083 29 L CA 1.354 55.828 54.840 -0.609 0.000 0.752 29 L CB -0.372 41.366 42.059 -0.535 0.000 0.899 29 L HN 0.258 nan 8.230 nan 0.000 0.433 30 I N -0.753 119.626 120.570 -0.318 0.000 2.202 30 I HA -0.268 3.902 4.170 -0.001 0.000 0.242 30 I C 2.812 178.859 176.117 -0.116 0.000 1.091 30 I CA 0.669 61.895 61.300 -0.123 0.000 1.368 30 I CB -0.298 37.663 38.000 -0.065 0.000 1.058 30 I HN 0.242 nan 8.210 nan 0.000 0.410 31 R N 1.563 121.982 120.500 -0.135 0.000 2.096 31 R HA -0.229 4.110 4.340 -0.001 0.000 0.240 31 R C 2.148 178.376 176.300 -0.120 0.000 1.139 31 R CA 1.928 57.951 56.100 -0.129 0.000 0.952 31 R CB -1.334 28.907 30.300 -0.099 0.000 0.854 31 R HN 0.315 nan 8.270 nan 0.000 0.436 32 L N 0.007 121.136 121.223 -0.158 0.000 1.989 32 L HA -0.114 4.225 4.340 -0.001 0.000 0.211 32 L C 2.121 179.021 176.870 0.050 0.000 1.071 32 L CA 1.923 56.717 54.840 -0.077 0.000 0.749 32 L CB -0.863 41.069 42.059 -0.212 0.000 0.890 32 L HN 0.115 nan 8.230 nan 0.000 0.431 33 F N 0.273 120.210 119.950 -0.021 0.000 2.171 33 F HA -0.118 4.408 4.527 -0.002 0.000 0.300 33 F C 2.362 178.116 175.800 -0.076 0.000 1.090 33 F CA 1.155 59.130 58.000 -0.041 0.000 1.293 33 F CB -1.109 37.850 39.000 -0.069 0.000 1.013 33 F HN 0.135 nan 8.300 nan 0.000 0.486 34 K N -0.139 120.314 120.400 0.087 0.000 2.031 34 K HA -0.070 4.250 4.320 -0.001 0.000 0.205 34 K C 2.267 178.800 176.600 -0.112 0.000 1.049 34 K CA 1.520 57.796 56.287 -0.019 0.000 0.939 34 K CB -0.549 31.915 32.500 -0.060 0.000 0.717 34 K HN 0.092 nan 8.250 nan 0.000 0.438 35 S N 0.282 115.864 115.700 -0.196 0.000 2.356 35 S HA -0.097 4.372 4.470 -0.001 0.000 0.223 35 S C 0.649 174.861 174.600 -0.648 0.000 1.032 35 S CA 0.984 58.911 58.200 -0.456 0.000 1.005 35 S CB -0.149 62.703 63.200 -0.580 0.000 0.867 35 S HN 0.340 nan 8.310 nan 0.000 0.449 36 H N -0.085 118.873 119.070 -0.186 0.000 2.541 36 H HA 0.263 4.819 4.556 -0.001 0.000 0.246 36 H C -2.362 172.922 175.328 -0.072 0.000 1.341 36 H CA -1.801 54.103 56.048 -0.240 0.000 1.469 36 H CB 0.966 30.411 29.762 -0.528 0.000 1.472 36 H HN 0.202 nan 8.280 nan 0.000 0.503 37 P HA -0.161 nan 4.420 nan 0.000 0.222 37 P C 1.709 179.042 177.300 0.055 0.000 1.147 37 P CA 0.910 64.035 63.100 0.043 0.000 0.790 37 P CB 0.410 32.110 31.700 0.000 0.000 0.780 38 E N 0.033 120.275 120.200 0.070 0.000 2.204 38 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 38 E C 1.424 178.070 176.600 0.077 0.000 0.989 38 E CA 1.973 58.433 56.400 0.099 0.000 0.824 38 E CB -1.591 28.208 29.700 0.164 0.000 0.756 38 E HN 0.296 nan 8.360 nan 0.000 0.477 39 T N 0.038 114.584 114.554 -0.012 0.000 2.833 39 T HA -0.135 4.214 4.350 -0.001 0.000 0.269 39 T C 1.979 176.872 174.700 0.322 0.000 1.054 39 T CA 1.008 63.113 62.100 0.010 0.000 1.135 39 T CB -0.407 68.497 68.868 0.059 0.000 0.869 39 T HN 0.127 nan 8.240 nan 0.000 0.466 40 L N 1.685 123.011 121.223 0.172 0.000 2.191 40 L HA 0.041 4.380 4.340 -0.001 0.000 0.212 40 L C 2.291 179.210 176.870 0.082 0.000 1.103 40 L CA 1.579 56.350 54.840 -0.114 0.000 0.769 40 L CB -0.829 40.957 42.059 -0.456 0.000 0.908 40 L HN 0.337 nan 8.230 nan 0.000 0.438 41 E N -0.869 119.395 120.200 0.107 0.000 2.338 41 E HA -0.166 4.183 4.350 -0.001 0.000 0.197 41 E C 1.582 178.255 176.600 0.122 0.000 1.007 41 E CA 0.401 56.862 56.400 0.101 0.000 0.849 41 E CB 0.024 29.788 29.700 0.106 0.000 0.774 41 E HN 0.403 nan 8.360 nan 0.000 0.506 42 K N 0.120 120.624 120.400 0.174 0.000 2.432 42 K HA 0.021 4.340 4.320 -0.001 0.000 0.196 42 K C -0.043 176.467 176.600 -0.150 0.000 1.038 42 K CA 0.394 56.698 56.287 0.028 0.000 0.986 42 K CB 0.124 32.640 32.500 0.028 0.000 0.782 42 K HN 0.048 nan 8.250 nan 0.000 0.485 43 F N 1.279 121.213 119.950 -0.027 0.000 2.334 43 F HA 0.121 4.647 4.527 -0.001 0.000 0.367 43 F C 1.058 176.740 175.800 -0.198 0.000 1.115 43 F CA -0.668 57.242 58.000 -0.151 0.000 1.116 43 F CB 1.247 40.188 39.000 -0.099 0.000 1.230 43 F HN -0.158 nan 8.300 nan 0.000 0.484 44 D N 1.202 121.546 120.400 -0.092 0.000 2.277 44 D HA -0.042 4.597 4.640 -0.001 0.000 0.208 44 D C 2.186 178.411 176.300 -0.124 0.000 0.962 44 D CA 0.974 54.927 54.000 -0.078 0.000 0.865 44 D CB 0.070 40.821 40.800 -0.081 0.000 0.939 44 D HN 0.451 nan 8.370 nan 0.000 0.510 45 R N -0.929 119.386 120.500 -0.309 0.000 2.153 45 R HA 0.008 4.347 4.340 -0.001 0.000 0.218 45 R C 0.860 176.971 176.300 -0.316 0.000 1.072 45 R CA 0.763 56.614 56.100 -0.416 0.000 0.990 45 R CB 0.151 29.976 30.300 -0.792 0.000 0.889 45 R HN 0.133 nan 8.270 nan 0.000 0.452 46 F N -0.677 119.355 119.950 0.137 0.000 2.712 46 F HA 0.244 4.770 4.527 -0.002 0.000 0.297 46 F C 1.735 177.434 175.800 -0.169 0.000 1.114 46 F CA -0.466 57.522 58.000 -0.019 0.000 1.305 46 F CB -0.400 38.477 39.000 -0.205 0.000 1.086 46 F HN -0.200 nan 8.300 nan 0.000 0.599 47 K N 0.853 121.291 120.400 0.064 0.000 2.137 47 K HA -0.309 4.011 4.320 -0.001 0.000 0.216 47 K C 2.108 178.680 176.600 -0.046 0.000 1.052 47 K CA 2.504 58.795 56.287 0.007 0.000 0.939 47 K CB -0.409 32.132 32.500 0.068 0.000 0.724 47 K HN 0.446 nan 8.250 nan 0.000 0.465 48 H N -0.006 119.059 119.070 -0.008 0.000 2.545 48 H HA -0.002 4.553 4.556 -0.001 0.000 0.282 48 H C 0.358 175.680 175.328 -0.009 0.000 1.020 48 H CA 0.331 56.375 56.048 -0.006 0.000 1.243 48 H CB -0.967 28.798 29.762 0.004 0.000 1.377 48 H HN 0.164 nan 8.280 nan 0.000 0.581 49 L N 1.699 122.486 121.223 -0.727 0.000 2.513 49 L HA 0.006 4.345 4.340 -0.001 0.000 0.272 49 L C 1.246 177.986 176.870 -0.216 0.000 1.187 49 L CA 0.299 54.877 54.840 -0.437 0.000 0.895 49 L CB 0.652 42.490 42.059 -0.368 0.000 1.147 49 L HN 0.132 nan 8.230 nan 0.000 0.483 50 K N 0.765 121.087 120.400 -0.129 0.000 2.335 50 K HA 0.089 4.409 4.320 -0.001 0.000 0.195 50 K C 0.592 177.154 176.600 -0.063 0.000 1.058 50 K CA 0.468 56.708 56.287 -0.077 0.000 0.988 50 K CB 0.594 33.069 32.500 -0.041 0.000 0.880 50 K HN 0.829 nan 8.250 nan 0.000 0.513 51 T N -2.746 111.770 114.554 -0.062 0.000 2.864 51 T HA 0.197 4.546 4.350 -0.001 0.000 0.289 51 T C 0.676 175.349 174.700 -0.046 0.000 1.082 51 T CA -0.897 61.176 62.100 -0.046 0.000 1.009 51 T CB 2.037 70.885 68.868 -0.034 0.000 1.234 51 T HN 0.054 nan 8.240 nan 0.000 0.526 52 E N -0.114 120.065 120.200 -0.035 0.000 2.274 52 E HA 0.030 4.379 4.350 -0.001 0.000 0.194 52 E C 2.011 178.591 176.600 -0.034 0.000 0.996 52 E CA 0.845 57.226 56.400 -0.031 0.000 0.840 52 E CB -0.407 29.276 29.700 -0.028 0.000 0.772 52 E HN 0.723 nan 8.360 nan 0.000 0.491 53 A N 0.976 123.777 122.820 -0.032 0.000 1.929 53 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 53 A C 1.884 179.449 177.584 -0.032 0.000 1.176 53 A CA 1.132 53.151 52.037 -0.030 0.000 0.628 53 A CB -0.276 18.709 19.000 -0.024 0.000 0.816 53 A HN 0.276 nan 8.150 nan 0.000 0.444 54 E N -0.593 119.584 120.200 -0.037 0.000 2.077 54 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 54 E C 2.055 178.621 176.600 -0.056 0.000 0.989 54 E CA 1.405 57.780 56.400 -0.040 0.000 0.800 54 E CB -0.248 29.419 29.700 -0.054 0.000 0.746 54 E HN 0.633 nan 8.360 nan 0.000 0.452 55 M N 0.529 120.088 119.600 -0.069 0.000 2.080 55 M HA -0.223 4.256 4.480 -0.001 0.000 0.260 55 M C 2.198 178.452 176.300 -0.075 0.000 1.068 55 M CA 1.566 56.817 55.300 -0.081 0.000 1.109 55 M CB -0.145 32.432 32.600 -0.039 0.000 1.342 55 M HN -0.063 nan 8.290 nan 0.000 0.405 56 K N -0.036 120.331 120.400 -0.056 0.000 2.103 56 K HA -0.127 4.192 4.320 -0.001 0.000 0.207 56 K C 1.729 178.300 176.600 -0.047 0.000 1.048 56 K CA 1.504 57.759 56.287 -0.053 0.000 0.930 56 K CB -0.200 32.274 32.500 -0.044 0.000 0.716 56 K HN 0.329 nan 8.250 nan 0.000 0.444 57 A N 0.617 123.415 122.820 -0.037 0.000 2.251 57 A HA 0.022 4.342 4.320 -0.001 0.000 0.209 57 A C 0.819 178.394 177.584 -0.016 0.000 1.187 57 A CA 0.012 52.035 52.037 -0.023 0.000 0.823 57 A CB 0.117 19.110 19.000 -0.012 0.000 0.846 57 A HN 0.140 nan 8.150 nan 0.000 0.486 58 S N -0.001 115.678 115.700 -0.035 0.000 2.422 58 S HA 0.211 4.681 4.470 -0.001 0.000 0.283 58 S C 0.954 175.537 174.600 -0.029 0.000 1.163 58 S CA -0.217 57.969 58.200 -0.023 0.000 1.054 58 S CB 0.727 63.889 63.200 -0.063 0.000 0.967 58 S HN 0.441 nan 8.310 nan 0.000 0.499 59 E N 4.021 124.230 120.200 0.015 0.000 2.072 59 E HA -0.099 4.251 4.350 -0.001 0.000 0.191 59 E C 1.095 177.720 176.600 0.042 0.000 0.985 59 E CA 1.741 58.155 56.400 0.022 0.000 0.801 59 E CB -0.078 29.646 29.700 0.041 0.000 0.750 59 E HN 0.774 nan 8.360 nan 0.000 0.452 60 D N -0.043 120.414 120.400 0.095 0.000 2.104 60 D HA -0.175 4.464 4.640 -0.001 0.000 0.194 60 D C 2.005 178.357 176.300 0.086 0.000 0.994 60 D CA 0.919 55.035 54.000 0.192 0.000 0.830 60 D CB -0.367 40.671 40.800 0.396 0.000 0.959 60 D HN 0.203 nan 8.370 nan 0.000 0.452 61 L N 0.649 121.712 121.223 -0.266 0.000 2.043 61 L HA -0.245 4.094 4.340 -0.001 0.000 0.212 61 L C 2.233 178.972 176.870 -0.219 0.000 1.075 61 L CA 1.640 56.081 54.840 -0.665 0.000 0.752 61 L CB -0.135 41.490 42.059 -0.723 0.000 0.891 61 L HN -0.017 nan 8.230 nan 0.000 0.432 62 K N -0.039 120.292 120.400 -0.115 0.000 2.057 62 K HA -0.231 4.088 4.320 -0.001 0.000 0.206 62 K C 2.120 178.721 176.600 0.002 0.000 1.050 62 K CA 1.608 57.862 56.287 -0.055 0.000 0.935 62 K CB -0.013 32.463 32.500 -0.039 0.000 0.715 62 K HN 0.286 nan 8.250 nan 0.000 0.439 63 K N -0.619 119.810 120.400 0.049 0.000 2.097 63 K HA -0.205 4.115 4.320 -0.001 0.000 0.206 63 K C 2.173 178.839 176.600 0.110 0.000 1.049 63 K CA 1.750 58.087 56.287 0.083 0.000 0.933 63 K CB -0.283 32.291 32.500 0.124 0.000 0.717 63 K HN 0.289 nan 8.250 nan 0.000 0.442 64 H N -0.025 119.111 119.070 0.110 0.000 2.389 64 H HA -0.019 4.536 4.556 -0.001 0.000 0.299 64 H C 1.957 177.356 175.328 0.119 0.000 1.081 64 H CA 1.724 57.876 56.048 0.173 0.000 1.345 64 H CB -0.331 29.625 29.762 0.323 0.000 1.393 64 H HN 0.246 nan 8.280 nan 0.000 0.520 65 G N -0.371 108.419 108.800 -0.017 0.000 2.432 65 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.219 65 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.219 65 G C 1.772 176.640 174.900 -0.054 0.000 1.135 65 G CA 1.024 46.095 45.100 -0.048 0.000 0.767 65 G HN 0.376 nan 8.290 nan 0.000 0.550 66 V N 0.774 120.665 119.914 -0.038 0.000 2.379 66 V HA -0.153 3.967 4.120 -0.001 0.000 0.245 66 V C 3.129 179.206 176.094 -0.028 0.000 1.044 66 V CA 2.275 64.564 62.300 -0.018 0.000 1.036 66 V CB -0.767 31.055 31.823 -0.001 0.000 0.664 66 V HN 0.372 nan 8.190 nan 0.000 0.453 67 T N 0.582 115.094 114.554 -0.071 0.000 2.622 67 T HA -0.230 4.120 4.350 -0.001 0.000 0.266 67 T C 2.079 176.734 174.700 -0.075 0.000 1.047 67 T CA 1.911 63.968 62.100 -0.072 0.000 1.159 67 T CB -0.524 68.277 68.868 -0.111 0.000 0.863 67 T HN 0.569 nan 8.240 nan 0.000 0.422 68 A N 1.223 123.942 122.820 -0.169 0.000 1.865 68 A HA -0.043 4.276 4.320 -0.001 0.000 0.217 68 A C 2.373 179.971 177.584 0.023 0.000 1.191 68 A CA 1.392 53.401 52.037 -0.048 0.000 0.623 68 A CB -0.958 18.035 19.000 -0.012 0.000 0.826 68 A HN 0.477 nan 8.150 nan 0.000 0.444 69 L N -0.802 120.450 121.223 0.048 0.000 2.083 69 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 69 L C 2.806 179.784 176.870 0.180 0.000 1.083 69 L CA 1.822 56.755 54.840 0.155 0.000 0.752 69 L CB -1.077 41.068 42.059 0.142 0.000 0.899 69 L HN 0.392 nan 8.230 nan 0.000 0.433 70 T N 0.134 114.748 114.554 0.101 0.000 2.684 70 T HA -0.213 4.136 4.350 -0.001 0.000 0.267 70 T C 2.019 176.759 174.700 0.066 0.000 1.036 70 T CA 1.446 63.605 62.100 0.098 0.000 1.148 70 T CB -0.259 68.642 68.868 0.055 0.000 0.863 70 T HN 0.464 nan 8.240 nan 0.000 0.436 71 A N 1.310 124.152 122.820 0.036 0.000 1.883 71 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 71 A C 2.260 179.809 177.584 -0.059 0.000 1.186 71 A CA 1.489 53.531 52.037 0.008 0.000 0.624 71 A CB -0.890 18.124 19.000 0.024 0.000 0.822 71 A HN 0.404 nan 8.150 nan 0.000 0.444 72 L N 0.190 121.352 121.223 -0.102 0.000 2.012 72 L HA -0.052 4.288 4.340 -0.001 0.000 0.210 72 L C 2.433 179.090 176.870 -0.355 0.000 1.073 72 L CA 2.461 57.127 54.840 -0.290 0.000 0.748 72 L CB -1.213 40.675 42.059 -0.286 0.000 0.891 72 L HN 0.313 nan 8.230 nan 0.000 0.431 73 G N -1.078 107.616 108.800 -0.177 0.000 2.440 73 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.218 73 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.218 73 G C 1.558 176.358 174.900 -0.166 0.000 1.154 73 G CA 0.843 45.818 45.100 -0.208 0.000 0.767 73 G HN 0.658 nan 8.290 nan 0.000 0.552 74 A N 0.043 122.821 122.820 -0.070 0.000 2.067 74 A HA 0.221 4.540 4.320 -0.001 0.000 0.219 74 A C 2.324 179.864 177.584 -0.073 0.000 1.158 74 A CA 0.853 52.861 52.037 -0.049 0.000 0.661 74 A CB -0.202 18.793 19.000 -0.009 0.000 0.801 74 A HN 0.402 nan 8.150 nan 0.000 0.452 75 I N -0.740 119.760 120.570 -0.117 0.000 2.400 75 I HA -0.140 4.029 4.170 -0.001 0.000 0.248 75 I C 2.174 178.233 176.117 -0.097 0.000 1.109 75 I CA 0.719 61.972 61.300 -0.078 0.000 1.425 75 I CB -0.106 37.807 38.000 -0.144 0.000 1.094 75 I HN 0.263 nan 8.210 nan 0.000 0.425 76 L N 0.331 121.417 121.223 -0.228 0.000 2.141 76 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 76 L C 2.270 179.000 176.870 -0.233 0.000 1.094 76 L CA 1.293 56.019 54.840 -0.190 0.000 0.763 76 L CB -0.479 41.349 42.059 -0.385 0.000 0.908 76 L HN 0.137 nan 8.230 nan 0.000 0.437 77 K N -0.286 119.989 120.400 -0.208 0.000 2.362 77 K HA -0.107 4.212 4.320 -0.001 0.000 0.200 77 K C 1.854 178.325 176.600 -0.215 0.000 1.046 77 K CA 0.520 56.704 56.287 -0.171 0.000 0.952 77 K CB 0.114 32.560 32.500 -0.089 0.000 0.753 77 K HN 0.028 nan 8.250 nan 0.000 0.466 78 K N 0.978 121.257 120.400 -0.201 0.000 2.362 78 K HA -0.038 4.281 4.320 -0.001 0.000 0.200 78 K C 0.121 176.519 176.600 -0.336 0.000 1.046 78 K CA 0.660 56.841 56.287 -0.177 0.000 0.952 78 K CB -0.035 32.430 32.500 -0.059 0.000 0.753 78 K HN 0.089 nan 8.250 nan 0.000 0.466 79 K N -0.599 119.325 120.400 -0.793 0.000 3.096 79 K HA -0.240 4.080 4.320 -0.001 0.000 0.266 79 K C 0.632 176.678 176.600 -0.923 0.000 1.043 79 K CA 0.257 55.530 56.287 -1.690 0.000 0.758 79 K CB -1.862 29.856 32.500 -1.304 0.000 1.260 79 K HN 0.463 nan 8.250 nan 0.000 0.481 80 G N -0.243 108.258 108.800 -0.498 0.000 2.258 80 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.233 80 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.233 80 G C -0.122 174.321 174.900 -0.763 0.000 1.006 80 G CA 0.177 45.052 45.100 -0.375 0.000 0.620 80 G HN 0.530 nan 8.290 nan 0.000 0.511 81 H N 1.665 120.499 119.070 -0.393 0.000 2.680 81 H HA 0.261 4.817 4.556 -0.000 0.000 0.224 81 H C 1.177 176.356 175.328 -0.248 0.000 1.866 81 H CA 0.739 56.610 56.048 -0.294 0.000 1.302 81 H CB -0.634 29.017 29.762 -0.186 0.000 1.709 81 H HN 0.836 nan 8.280 nan 0.000 0.537 82 H N 0.219 119.307 119.070 0.029 0.000 2.674 82 H HA 0.052 4.607 4.556 -0.002 0.000 0.274 82 H C 0.843 176.194 175.328 0.039 0.000 1.121 82 H CA -0.245 55.821 56.048 0.030 0.000 1.132 82 H CB 0.636 30.414 29.762 0.027 0.000 1.606 82 H HN 0.257 nan 8.280 nan 0.000 0.558 83 E N 2.084 122.401 120.200 0.194 0.000 2.114 83 E HA -0.227 4.122 4.350 -0.001 0.000 0.199 83 E C 2.035 178.711 176.600 0.127 0.000 1.008 83 E CA 1.400 57.908 56.400 0.180 0.000 0.810 83 E CB -0.654 29.101 29.700 0.093 0.000 0.739 83 E HN 0.533 nan 8.360 nan 0.000 0.456 84 A N 1.436 124.314 122.820 0.096 0.000 1.902 84 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 84 A C 2.087 179.718 177.584 0.078 0.000 1.181 84 A CA 1.735 53.815 52.037 0.072 0.000 0.623 84 A CB -0.478 18.553 19.000 0.052 0.000 0.818 84 A HN 0.211 nan 8.150 nan 0.000 0.443 85 E N -0.462 119.793 120.200 0.093 0.000 2.110 85 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 85 E C 1.739 178.387 176.600 0.080 0.000 0.988 85 E CA 0.791 57.240 56.400 0.081 0.000 0.804 85 E CB -0.303 29.447 29.700 0.083 0.000 0.745 85 E HN 0.439 nan 8.360 nan 0.000 0.458 86 L N 0.743 122.021 121.223 0.091 0.000 2.201 86 L HA -0.105 4.234 4.340 -0.001 0.000 0.212 86 L C 1.701 178.607 176.870 0.059 0.000 1.105 86 L CA 1.527 56.401 54.840 0.058 0.000 0.775 86 L CB -0.182 41.898 42.059 0.035 0.000 0.913 86 L HN -0.005 nan 8.230 nan 0.000 0.440 87 K N -0.058 120.383 120.400 0.068 0.000 1.978 87 K HA -0.146 4.173 4.320 -0.001 0.000 0.214 87 K C -0.435 176.205 176.600 0.066 0.000 1.049 87 K CA 1.944 58.268 56.287 0.062 0.000 0.939 87 K CB -1.380 31.153 32.500 0.054 0.000 0.721 87 K HN 0.297 nan 8.250 nan 0.000 0.441 88 P HA -0.160 nan 4.420 nan 0.000 0.222 88 P C 1.319 178.684 177.300 0.109 0.000 1.147 88 P CA 1.083 64.227 63.100 0.073 0.000 0.790 88 P CB 0.129 31.871 31.700 0.070 0.000 0.780 89 L N -0.352 120.938 121.223 0.112 0.000 2.179 89 L HA 0.158 4.498 4.340 -0.001 0.000 0.208 89 L C 2.423 179.398 176.870 0.175 0.000 1.096 89 L CA 1.480 56.403 54.840 0.138 0.000 0.779 89 L CB -1.120 40.979 42.059 0.066 0.000 0.922 89 L HN -0.118 nan 8.230 nan 0.000 0.443 90 A N -1.187 121.718 122.820 0.141 0.000 1.970 90 A HA -0.169 4.151 4.320 -0.001 0.000 0.216 90 A C 2.259 179.950 177.584 0.179 0.000 1.170 90 A CA 1.293 53.468 52.037 0.231 0.000 0.645 90 A CB -0.479 18.628 19.000 0.178 0.000 0.816 90 A HN 0.598 nan 8.150 nan 0.000 0.447 91 Q N 0.455 120.310 119.800 0.091 0.000 2.083 91 Q HA -0.147 4.193 4.340 -0.001 0.000 0.198 91 Q C 2.220 178.175 176.000 -0.074 0.000 0.969 91 Q CA 2.059 57.860 55.803 -0.003 0.000 0.838 91 Q CB -0.151 28.584 28.738 -0.004 0.000 0.900 91 Q HN 0.748 nan 8.270 nan 0.000 0.436 92 S N -0.931 114.758 115.700 -0.019 0.000 2.395 92 S HA -0.131 4.338 4.470 -0.001 0.000 0.225 92 S C 1.486 175.835 174.600 -0.418 0.000 1.027 92 S CA 1.038 59.099 58.200 -0.233 0.000 0.965 92 S CB -0.447 62.676 63.200 -0.129 0.000 0.812 92 S HN 0.489 nan 8.310 nan 0.000 0.482 93 H N 1.851 120.864 119.070 -0.096 0.000 2.428 93 H HA 0.418 4.973 4.556 -0.002 0.000 0.296 93 H C 2.415 177.579 175.328 -0.273 0.000 1.062 93 H CA 1.092 57.158 56.048 0.030 0.000 1.350 93 H CB -0.546 29.386 29.762 0.283 0.000 1.403 93 H HN 0.579 nan 8.280 nan 0.000 0.533 94 A N -0.471 122.100 122.820 -0.414 0.000 1.930 94 A HA -0.063 4.256 4.320 -0.001 0.000 0.215 94 A C 2.109 179.124 177.584 -0.948 0.000 1.176 94 A CA 1.772 53.119 52.037 -1.150 0.000 0.632 94 A CB -0.291 18.051 19.000 -1.098 0.000 0.819 94 A HN 0.409 nan 8.150 nan 0.000 0.445 95 T N -1.185 113.041 114.554 -0.547 0.000 3.042 95 T HA 0.063 4.412 4.350 -0.001 0.000 0.245 95 T C 1.902 176.388 174.700 -0.356 0.000 1.029 95 T CA 1.266 63.127 62.100 -0.399 0.000 1.120 95 T CB 0.111 68.824 68.868 -0.259 0.000 0.917 95 T HN 0.561 nan 8.240 nan 0.000 0.467 96 K N 0.379 120.519 120.400 -0.433 0.000 2.141 96 K HA 0.031 4.350 4.320 -0.001 0.000 0.202 96 K C 2.055 178.423 176.600 -0.387 0.000 1.045 96 K CA 0.785 56.820 56.287 -0.421 0.000 0.971 96 K CB 0.015 32.217 32.500 -0.498 0.000 0.795 96 K HN 0.230 nan 8.250 nan 0.000 0.459 97 H N 0.426 119.326 119.070 -0.284 0.000 2.431 97 H HA 0.200 4.755 4.556 -0.001 0.000 0.295 97 H C -0.017 175.161 175.328 -0.250 0.000 1.038 97 H CA 0.702 56.574 56.048 -0.294 0.000 1.360 97 H CB 0.179 29.692 29.762 -0.415 0.000 1.433 97 H HN 0.020 nan 8.280 nan 0.000 0.536 98 K N 0.516 120.767 120.400 -0.248 0.000 4.278 98 K HA -0.090 4.229 4.320 -0.001 0.000 0.306 98 K C -1.454 175.103 176.600 -0.071 0.000 1.041 98 K CA 0.110 56.218 56.287 -0.298 0.000 0.957 98 K CB -1.400 31.004 32.500 -0.161 0.000 1.522 98 K HN 0.177 nan 8.250 nan 0.000 0.437 99 I N 2.621 123.201 120.570 0.017 0.000 2.354 99 I HA 0.299 4.468 4.170 -0.001 0.000 0.286 99 I C -1.835 174.458 176.117 0.294 0.000 1.007 99 I CA -2.712 58.693 61.300 0.175 0.000 1.167 99 I CB 0.923 39.134 38.000 0.351 0.000 1.320 99 I HN 0.089 nan 8.210 nan 0.000 0.458 100 P HA 0.153 nan 4.420 nan 0.000 0.269 100 P C 1.261 178.585 177.300 0.039 0.000 1.215 100 P CA -0.337 62.766 63.100 0.004 0.000 0.780 100 P CB 1.438 32.938 31.700 -0.334 0.000 0.898 101 I N 1.454 122.046 120.570 0.037 0.000 2.194 101 I HA -0.265 3.904 4.170 -0.001 0.000 0.246 101 I C 2.285 178.331 176.117 -0.119 0.000 1.093 101 I CA 1.941 63.200 61.300 -0.068 0.000 1.355 101 I CB -1.427 36.500 38.000 -0.121 0.000 1.046 101 I HN 0.460 nan 8.210 nan 0.000 0.413 102 K N 0.907 121.194 120.400 -0.189 0.000 2.127 102 K HA -0.243 4.076 4.320 -0.001 0.000 0.208 102 K C 2.078 178.373 176.600 -0.509 0.000 1.047 102 K CA 1.721 57.799 56.287 -0.350 0.000 0.927 102 K CB -0.424 31.885 32.500 -0.319 0.000 0.716 102 K HN 0.212 nan 8.250 nan 0.000 0.450 103 Y N 0.415 120.476 120.300 -0.399 0.000 2.314 103 Y HA -0.004 4.545 4.550 -0.001 0.000 0.293 103 Y C 1.902 177.771 175.900 -0.050 0.000 1.129 103 Y CA 0.627 58.590 58.100 -0.227 0.000 1.201 103 Y CB -0.457 38.053 38.460 0.082 0.000 0.999 103 Y HN 0.007 nan 8.280 nan 0.000 0.541 104 L N -0.506 120.794 121.223 0.129 0.000 2.201 104 L HA -0.157 4.182 4.340 -0.001 0.000 0.212 104 L C 2.098 179.028 176.870 0.100 0.000 1.105 104 L CA 1.120 56.044 54.840 0.141 0.000 0.775 104 L CB -0.403 41.691 42.059 0.059 0.000 0.913 104 L HN 0.190 nan 8.230 nan 0.000 0.440 105 E N -0.202 119.990 120.200 -0.013 0.000 2.072 105 E HA -0.161 4.188 4.350 -0.001 0.000 0.190 105 E C 2.167 178.859 176.600 0.153 0.000 0.982 105 E CA 0.958 57.373 56.400 0.025 0.000 0.803 105 E CB -0.024 29.640 29.700 -0.061 0.000 0.755 105 E HN 0.283 nan 8.360 nan 0.000 0.453 106 F N 0.883 120.822 119.950 -0.018 0.000 2.095 106 F HA -0.183 4.343 4.527 -0.001 0.000 0.298 106 F C 2.311 178.120 175.800 0.016 0.000 1.104 106 F CA 0.738 58.653 58.000 -0.143 0.000 1.232 106 F CB -0.818 37.936 39.000 -0.410 0.000 0.987 106 F HN 0.048 nan 8.300 nan 0.000 0.475 107 I N -0.895 119.832 120.570 0.261 0.000 2.394 107 I HA -0.261 3.909 4.170 -0.001 0.000 0.251 107 I C 2.271 178.492 176.117 0.175 0.000 1.136 107 I CA 0.885 62.301 61.300 0.195 0.000 1.425 107 I CB -0.218 37.898 38.000 0.194 0.000 1.079 107 I HN -0.007 nan 8.210 nan 0.000 0.425 108 S N 0.345 116.154 115.700 0.181 0.000 2.383 108 S HA -0.285 4.184 4.470 -0.001 0.000 0.229 108 S C 1.827 176.531 174.600 0.173 0.000 1.030 108 S CA 1.812 60.111 58.200 0.165 0.000 1.002 108 S CB -0.301 62.993 63.200 0.157 0.000 0.829 108 S HN 0.559 nan 8.310 nan 0.000 0.467 109 E N 1.095 121.409 120.200 0.191 0.000 2.072 109 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 109 E C 2.118 178.835 176.600 0.194 0.000 0.985 109 E CA 0.925 57.443 56.400 0.196 0.000 0.801 109 E CB -0.241 29.595 29.700 0.225 0.000 0.750 109 E HN 0.479 nan 8.360 nan 0.000 0.452 110 A N 0.880 123.803 122.820 0.171 0.000 1.933 110 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 110 A C 2.123 179.800 177.584 0.155 0.000 1.175 110 A CA 1.119 53.237 52.037 0.136 0.000 0.628 110 A CB -0.525 18.521 19.000 0.076 0.000 0.814 110 A HN 0.326 nan 8.150 nan 0.000 0.444 111 I N -0.401 120.257 120.570 0.147 0.000 2.179 111 I HA -0.250 3.920 4.170 -0.001 0.000 0.242 111 I C 2.260 178.453 176.117 0.127 0.000 1.088 111 I CA 1.335 62.719 61.300 0.140 0.000 1.357 111 I CB -0.244 37.848 38.000 0.153 0.000 1.051 111 I HN 0.286 nan 8.210 nan 0.000 0.409 112 I N -0.116 120.562 120.570 0.179 0.000 2.361 112 I HA -0.344 3.826 4.170 -0.001 0.000 0.251 112 I C 2.577 178.813 176.117 0.199 0.000 1.133 112 I CA 1.444 62.886 61.300 0.236 0.000 1.413 112 I CB -0.461 37.715 38.000 0.292 0.000 1.073 112 I HN 0.327 nan 8.210 nan 0.000 0.424 113 H N 0.343 119.477 119.070 0.105 0.000 2.326 113 H HA -0.122 4.433 4.556 -0.001 0.000 0.301 113 H C 2.169 177.545 175.328 0.081 0.000 1.081 113 H CA 1.951 58.053 56.048 0.090 0.000 1.334 113 H CB -0.040 29.755 29.762 0.054 0.000 1.385 113 H HN 0.017 nan 8.280 nan 0.000 0.504 114 V N 0.856 120.829 119.914 0.099 0.000 2.358 114 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 114 V C 2.633 178.678 176.094 -0.082 0.000 1.047 114 V CA 1.751 64.061 62.300 0.018 0.000 1.035 114 V CB -0.580 31.284 31.823 0.068 0.000 0.658 114 V HN 0.432 nan 8.190 nan 0.000 0.452 115 L N -0.438 120.696 121.223 -0.148 0.000 2.046 115 L HA -0.235 4.104 4.340 -0.001 0.000 0.208 115 L C 2.580 179.238 176.870 -0.353 0.000 1.077 115 L CA 2.313 56.948 54.840 -0.341 0.000 0.747 115 L CB -1.002 40.470 42.059 -0.978 0.000 0.896 115 L HN 0.473 nan 8.230 nan 0.000 0.432 116 H N 0.167 119.045 119.070 -0.320 0.000 2.319 116 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 116 H C 2.407 177.685 175.328 -0.083 0.000 1.092 116 H CA 2.053 58.121 56.048 0.034 0.000 1.302 116 H CB 0.133 29.976 29.762 0.135 0.000 1.373 116 H HN 0.165 nan 8.280 nan 0.000 0.497 117 S N 0.069 115.681 115.700 -0.148 0.000 2.355 117 S HA -0.100 4.369 4.470 -0.001 0.000 0.222 117 S C 2.090 176.536 174.600 -0.257 0.000 1.031 117 S CA 1.434 59.503 58.200 -0.219 0.000 0.993 117 S CB -0.099 62.985 63.200 -0.193 0.000 0.859 117 S HN 0.470 nan 8.310 nan 0.000 0.453 118 R N 0.111 120.421 120.500 -0.317 0.000 2.119 118 R HA 0.090 4.430 4.340 -0.001 0.000 0.222 118 R C 0.274 176.158 176.300 -0.694 0.000 1.088 118 R CA 0.811 56.594 56.100 -0.528 0.000 0.984 118 R CB 0.004 29.892 30.300 -0.687 0.000 0.884 118 R HN 0.417 nan 8.270 nan 0.000 0.447 119 H N 0.115 119.132 119.070 -0.088 0.000 2.429 119 H HA 0.193 4.748 4.556 -0.001 0.000 0.237 119 H C -1.899 173.440 175.328 0.019 0.000 1.378 119 H CA -2.013 54.014 56.048 -0.036 0.000 1.170 119 H CB 0.954 30.692 29.762 -0.041 0.000 1.671 119 H HN 0.099 nan 8.280 nan 0.000 0.541 120 P HA -0.073 nan 4.420 nan 0.000 0.221 120 P C 1.714 179.059 177.300 0.075 0.000 1.150 120 P CA 0.940 64.035 63.100 -0.009 0.000 0.800 120 P CB 0.167 31.800 31.700 -0.112 0.000 0.787 121 G N -0.261 108.592 108.800 0.088 0.000 2.464 121 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.217 121 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.217 121 G C 1.373 176.365 174.900 0.153 0.000 1.138 121 G CA 0.228 45.387 45.100 0.098 0.000 0.793 121 G HN 0.228 nan 8.290 nan 0.000 0.539 122 N N -0.527 118.305 118.700 0.220 0.000 2.214 122 N HA 0.167 4.906 4.740 -0.001 0.000 0.214 122 N C -0.763 174.964 175.510 0.362 0.000 1.132 122 N CA -0.237 52.980 53.050 0.277 0.000 0.856 122 N CB 0.606 39.238 38.487 0.241 0.000 1.020 122 N HN 0.218 nan 8.380 nan 0.000 0.509 123 F N 0.638 120.656 119.950 0.114 0.000 2.619 123 F HA 0.437 4.963 4.527 -0.001 0.000 0.382 123 F C 0.963 176.829 175.800 0.110 0.000 1.466 123 F CA -0.944 57.128 58.000 0.120 0.000 1.137 123 F CB 0.071 39.159 39.000 0.147 0.000 1.205 123 F HN -0.177 nan 8.300 nan 0.000 0.525 124 G N 0.393 109.211 108.800 0.029 0.000 2.570 124 G HA2 0.337 4.296 3.960 -0.001 0.000 0.276 124 G HA3 0.337 4.296 3.960 -0.001 0.000 0.276 124 G C 1.139 175.963 174.900 -0.127 0.000 1.346 124 G CA 0.046 45.138 45.100 -0.014 0.000 1.034 124 G HN 0.460 nan 8.290 nan 0.000 0.512 125 A N -0.659 122.114 122.820 -0.079 0.000 1.883 125 A HA -0.091 4.229 4.320 -0.001 0.000 0.217 125 A C 2.038 179.537 177.584 -0.141 0.000 1.186 125 A CA 2.336 54.309 52.037 -0.107 0.000 0.624 125 A CB -0.548 18.419 19.000 -0.056 0.000 0.822 125 A HN 0.523 nan 8.150 nan 0.000 0.444 126 D N -0.070 120.267 120.400 -0.106 0.000 2.117 126 D HA -0.026 4.614 4.640 -0.001 0.000 0.197 126 D C 2.206 178.425 176.300 -0.136 0.000 0.987 126 D CA 1.538 55.478 54.000 -0.100 0.000 0.829 126 D CB -0.443 40.318 40.800 -0.065 0.000 0.961 126 D HN 0.429 nan 8.370 nan 0.000 0.460 127 A N 0.589 123.314 122.820 -0.158 0.000 1.969 127 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 127 A C 2.114 179.462 177.584 -0.394 0.000 1.169 127 A CA 1.581 53.518 52.037 -0.167 0.000 0.635 127 A CB -0.604 18.362 19.000 -0.057 0.000 0.810 127 A HN 0.250 nan 8.150 nan 0.000 0.445 128 Q N -0.552 118.818 119.800 -0.717 0.000 2.167 128 Q HA -0.067 4.273 4.340 -0.001 0.000 0.202 128 Q C 1.947 177.771 176.000 -0.292 0.000 0.970 128 Q CA 1.422 56.712 55.803 -0.853 0.000 0.855 128 Q CB -0.449 27.819 28.738 -0.783 0.000 0.911 128 Q HN 0.554 nan 8.270 nan 0.000 0.438 129 G N 0.088 108.762 108.800 -0.209 0.000 2.403 129 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.216 129 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.216 129 G C 1.410 176.242 174.900 -0.112 0.000 1.154 129 G CA 0.655 45.682 45.100 -0.122 0.000 0.784 129 G HN 0.464 nan 8.290 nan 0.000 0.538 130 A N 0.270 123.014 122.820 -0.126 0.000 1.930 130 A HA 0.093 4.413 4.320 -0.001 0.000 0.217 130 A C 2.269 179.784 177.584 -0.115 0.000 1.175 130 A CA 2.048 54.002 52.037 -0.139 0.000 0.627 130 A CB -0.316 18.609 19.000 -0.125 0.000 0.815 130 A HN 0.370 nan 8.150 nan 0.000 0.443 131 M N 0.718 120.308 119.600 -0.015 0.000 2.117 131 M HA -0.122 4.357 4.480 -0.001 0.000 0.262 131 M C 1.708 178.039 176.300 0.051 0.000 1.065 131 M CA 2.205 57.556 55.300 0.086 0.000 1.114 131 M CB -0.862 31.940 32.600 0.337 0.000 1.361 131 M HN 0.507 nan 8.290 nan 0.000 0.408 132 N N 0.000 118.724 118.700 0.039 0.000 2.069 132 N HA -0.226 4.514 4.740 -0.001 0.000 0.191 132 N C 1.726 177.233 175.510 -0.005 0.000 1.031 132 N CA 1.990 55.062 53.050 0.037 0.000 0.852 132 N CB -0.235 38.265 38.487 0.021 0.000 1.018 132 N HN 0.461 nan 8.380 nan 0.000 0.423 133 K N -0.397 119.967 120.400 -0.059 0.000 2.032 133 K HA -0.104 4.216 4.320 -0.001 0.000 0.209 133 K C 1.894 178.434 176.600 -0.100 0.000 1.048 133 K CA 1.437 57.669 56.287 -0.093 0.000 0.927 133 K CB -0.353 32.052 32.500 -0.159 0.000 0.712 133 K HN 0.308 nan 8.250 nan 0.000 0.441 134 A N 0.739 123.466 122.820 -0.154 0.000 1.933 134 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 134 A C 2.055 179.671 177.584 0.053 0.000 1.175 134 A CA 1.328 53.295 52.037 -0.117 0.000 0.628 134 A CB -0.524 18.398 19.000 -0.131 0.000 0.814 134 A HN 0.294 nan 8.150 nan 0.000 0.444 135 L N -0.884 120.370 121.223 0.052 0.000 2.109 135 L HA -0.133 4.206 4.340 -0.001 0.000 0.207 135 L C 2.547 179.513 176.870 0.159 0.000 1.086 135 L CA 1.177 56.093 54.840 0.128 0.000 0.760 135 L CB -0.586 41.537 42.059 0.107 0.000 0.910 135 L HN 0.447 nan 8.230 nan 0.000 0.437 136 E N 0.211 120.458 120.200 0.079 0.000 2.085 136 E HA -0.272 4.077 4.350 -0.001 0.000 0.194 136 E C 2.106 178.736 176.600 0.050 0.000 0.994 136 E CA 1.249 57.678 56.400 0.049 0.000 0.801 136 E CB -0.218 29.491 29.700 0.016 0.000 0.743 136 E HN 0.241 nan 8.360 nan 0.000 0.453 137 L N 1.016 122.284 121.223 0.075 0.000 1.971 137 L HA -0.222 4.117 4.340 -0.001 0.000 0.215 137 L C 2.229 179.179 176.870 0.134 0.000 1.072 137 L CA 1.774 56.681 54.840 0.111 0.000 0.758 137 L CB -0.881 41.281 42.059 0.171 0.000 0.889 137 L HN 0.102 nan 8.230 nan 0.000 0.433 138 F N 0.723 120.675 119.950 0.003 0.000 2.063 138 F HA -0.321 4.206 4.527 -0.000 0.000 0.298 138 F C 2.583 178.309 175.800 -0.125 0.000 1.105 138 F CA 2.308 60.239 58.000 -0.115 0.000 1.215 138 F CB -0.499 38.433 39.000 -0.114 0.000 0.972 138 F HN 0.098 nan 8.300 nan 0.000 0.483 139 R N 0.264 120.628 120.500 -0.227 0.000 2.081 139 R HA -0.198 4.141 4.340 -0.001 0.000 0.235 139 R C 2.381 178.500 176.300 -0.302 0.000 1.131 139 R CA 1.770 57.647 56.100 -0.372 0.000 0.960 139 R CB -0.598 29.612 30.300 -0.149 0.000 0.856 139 R HN 0.381 nan 8.270 nan 0.000 0.436 140 K N 1.017 121.323 120.400 -0.157 0.000 2.057 140 K HA -0.178 4.141 4.320 -0.001 0.000 0.207 140 K C 1.270 177.792 176.600 -0.129 0.000 1.049 140 K CA 2.062 58.280 56.287 -0.115 0.000 0.931 140 K CB 0.003 32.475 32.500 -0.046 0.000 0.714 140 K HN -0.030 nan 8.250 nan 0.000 0.440 141 D N 0.726 121.056 120.400 -0.117 0.000 2.144 141 D HA -0.101 4.538 4.640 -0.001 0.000 0.200 141 D C 1.904 178.084 176.300 -0.200 0.000 0.978 141 D CA 0.767 54.716 54.000 -0.086 0.000 0.833 141 D CB 0.012 40.840 40.800 0.046 0.000 0.961 141 D HN 0.198 nan 8.370 nan 0.000 0.470 142 I N 0.930 121.255 120.570 -0.408 0.000 2.226 142 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 142 I C 2.282 178.115 176.117 -0.474 0.000 1.100 142 I CA 0.793 61.788 61.300 -0.509 0.000 1.374 142 I CB -0.784 36.705 38.000 -0.851 0.000 1.057 142 I HN -0.085 nan 8.210 nan 0.000 0.413 143 A N 0.676 123.236 122.820 -0.433 0.000 1.972 143 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 143 A C 2.516 180.040 177.584 -0.100 0.000 1.169 143 A CA 1.755 53.609 52.037 -0.305 0.000 0.635 143 A CB -0.582 18.288 19.000 -0.217 0.000 0.810 143 A HN 0.435 nan 8.150 nan 0.000 0.446 144 A N -0.712 122.058 122.820 -0.084 0.000 1.968 144 A HA -0.063 4.257 4.320 -0.001 0.000 0.217 144 A C 2.088 179.686 177.584 0.025 0.000 1.169 144 A CA 1.526 53.552 52.037 -0.019 0.000 0.638 144 A CB -0.262 18.726 19.000 -0.020 0.000 0.812 144 A HN 0.296 nan 8.150 nan 0.000 0.446 145 K N -1.000 119.412 120.400 0.021 0.000 2.097 145 K HA -0.082 4.238 4.320 -0.001 0.000 0.205 145 K C 1.757 178.472 176.600 0.191 0.000 1.050 145 K CA 1.004 57.339 56.287 0.080 0.000 0.938 145 K CB -0.513 32.025 32.500 0.062 0.000 0.718 145 K HN 0.571 nan 8.250 nan 0.000 0.442 146 Y N 1.725 122.036 120.300 0.018 0.000 2.128 146 Y HA -0.179 4.369 4.550 -0.002 0.000 0.284 146 Y C 2.368 178.311 175.900 0.071 0.000 1.154 146 Y CA 0.924 59.076 58.100 0.087 0.000 1.149 146 Y CB -0.365 38.178 38.460 0.138 0.000 0.976 146 Y HN -0.013 nan 8.280 nan 0.000 0.505 147 K N 0.743 121.259 120.400 0.193 0.000 2.057 147 K HA -0.203 4.116 4.320 -0.001 0.000 0.207 147 K C 1.800 178.440 176.600 0.067 0.000 1.049 147 K CA 1.658 58.001 56.287 0.092 0.000 0.931 147 K CB -0.152 32.379 32.500 0.052 0.000 0.714 147 K HN 0.453 nan 8.250 nan 0.000 0.440 148 E N 0.306 120.547 120.200 0.067 0.000 2.204 148 E HA -0.125 4.224 4.350 -0.001 0.000 0.195 148 E C 1.797 178.424 176.600 0.044 0.000 0.990 148 E CA 0.709 57.137 56.400 0.046 0.000 0.821 148 E CB 0.032 29.758 29.700 0.043 0.000 0.750 148 E HN 0.251 nan 8.360 nan 0.000 0.477 149 L N -0.758 120.501 121.223 0.061 0.000 2.591 149 L HA 0.148 4.487 4.340 -0.001 0.000 0.228 149 L C 1.308 178.192 176.870 0.023 0.000 1.133 149 L CA 0.383 55.243 54.840 0.032 0.000 0.880 149 L CB 0.203 42.274 42.059 0.020 0.000 1.033 149 L HN 0.294 nan 8.230 nan 0.000 0.450 150 G N -0.866 107.961 108.800 0.045 0.000 2.144 150 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.218 150 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.218 150 G C 0.294 175.242 174.900 0.080 0.000 0.988 150 G CA 0.332 45.455 45.100 0.038 0.000 0.659 150 G HN 0.345 nan 8.290 nan 0.000 0.522 151 Y N 0.102 120.348 120.300 -0.091 0.000 2.576 151 Y HA 0.515 5.066 4.550 0.002 0.000 0.282 151 Y C 1.099 176.954 175.900 -0.076 0.000 1.139 151 Y CA 0.931 58.945 58.100 -0.143 0.000 1.265 151 Y CB 0.718 38.984 38.460 -0.324 0.000 1.376 151 Y HN 0.221 nan 8.280 nan 0.000 0.511 152 Q N 1.260 121.025 119.800 -0.059 0.000 2.341 152 Q HA 0.496 4.835 4.340 -0.001 0.000 0.268 152 Q C -0.362 175.574 176.000 -0.106 0.000 1.013 152 Q CA -0.086 55.562 55.803 -0.258 0.000 0.798 152 Q CB 1.580 30.168 28.738 -0.250 0.000 1.253 152 Q HN 0.653 nan 8.270 nan 0.000 0.457 153 G N 0.000 108.718 108.800 -0.137 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 45.051 45.100 -0.082 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925