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 2ia0_1_A DATA FIRST_RESID 5 DATA SEQUENCE HLDDLDRNIL RLLKKDARLT ISELSEQLKK PESTIHFRIK KLQERGVIER DATA SEQUENCE YTIILGEQLK PKHLALIVLE VGKPXXEDFL ERYISYISST LSALPGVLFV DATA SEQUENCE AKSGEDKIIA LVGKNNKDEL VKFIEENITS IPNLKHIQIF PITEIKKGED DATA SEQUENCE LTGFLAEV 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.325 175.328 -0.005 0.000 0.993 5 H CA 0.000 56.045 56.048 -0.004 0.000 1.023 5 H CB 0.000 29.763 29.762 0.002 0.000 1.292 6 L N 4.574 125.444 121.223 -0.588 0.000 2.346 6 L HA 0.442 4.782 4.340 -0.000 0.000 0.276 6 L C -0.255 176.343 176.870 -0.452 0.000 1.006 6 L CA -0.971 53.635 54.840 -0.389 0.000 0.817 6 L CB 1.582 43.519 42.059 -0.204 0.000 1.272 6 L HN 0.754 nan 8.230 nan 0.000 0.421 7 D N 0.061 120.326 120.400 -0.225 0.000 2.569 7 D HA 0.136 4.776 4.640 -0.000 0.000 0.266 7 D C 0.142 176.400 176.300 -0.070 0.000 1.164 7 D CA -0.535 53.394 54.000 -0.118 0.000 1.071 7 D CB 0.975 41.767 40.800 -0.014 0.000 1.183 7 D HN 0.338 nan 8.370 nan 0.000 0.613 8 D N -0.611 119.768 120.400 -0.035 0.000 2.149 8 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 8 D C 1.787 178.076 176.300 -0.019 0.000 0.990 8 D CA 0.728 54.713 54.000 -0.025 0.000 0.839 8 D CB -0.150 40.644 40.800 -0.011 0.000 0.948 8 D HN 0.242 nan 8.370 nan 0.000 0.460 9 L N 1.163 122.382 121.223 -0.007 0.000 2.056 9 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 9 L C 1.440 178.305 176.870 -0.008 0.000 1.078 9 L CA 1.772 56.613 54.840 0.002 0.000 0.749 9 L CB -0.566 41.506 42.059 0.021 0.000 0.901 9 L HN -0.160 nan 8.230 nan 0.000 0.433 10 D N -0.221 120.166 120.400 -0.021 0.000 2.106 10 D HA -0.221 4.419 4.640 -0.000 0.000 0.191 10 D C 2.291 178.563 176.300 -0.045 0.000 0.997 10 D CA 1.582 55.559 54.000 -0.038 0.000 0.834 10 D CB -0.087 40.677 40.800 -0.060 0.000 0.956 10 D HN 0.385 nan 8.370 nan 0.000 0.448 11 R N 0.345 120.815 120.500 -0.050 0.000 2.081 11 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 11 R C 2.085 178.362 176.300 -0.039 0.000 1.131 11 R CA 0.833 56.903 56.100 -0.050 0.000 0.960 11 R CB -0.165 30.104 30.300 -0.051 0.000 0.856 11 R HN 0.154 nan 8.270 nan 0.000 0.436 12 N N 0.921 119.604 118.700 -0.028 0.000 2.120 12 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 12 N C 1.865 177.365 175.510 -0.017 0.000 1.024 12 N CA 1.229 54.267 53.050 -0.019 0.000 0.852 12 N CB -0.169 38.312 38.487 -0.010 0.000 1.003 12 N HN 0.194 nan 8.380 nan 0.000 0.424 13 I N 1.107 121.668 120.570 -0.014 0.000 2.127 13 I HA -0.278 3.892 4.170 -0.000 0.000 0.241 13 I C 2.082 178.185 176.117 -0.025 0.000 1.075 13 I CA 0.956 62.251 61.300 -0.010 0.000 1.334 13 I CB -0.273 37.724 38.000 -0.005 0.000 1.040 13 I HN 0.077 nan 8.210 nan 0.000 0.405 14 L N -0.003 121.195 121.223 -0.042 0.000 2.042 14 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 14 L C 2.756 179.590 176.870 -0.061 0.000 1.076 14 L CA 1.424 56.226 54.840 -0.063 0.000 0.749 14 L CB -0.640 41.375 42.059 -0.073 0.000 0.893 14 L HN 0.180 nan 8.230 nan 0.000 0.432 15 R N 0.045 120.516 120.500 -0.048 0.000 2.083 15 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 15 R C 2.324 178.602 176.300 -0.037 0.000 1.137 15 R CA 1.352 57.426 56.100 -0.044 0.000 0.951 15 R CB -0.489 29.790 30.300 -0.035 0.000 0.851 15 R HN 0.297 nan 8.270 nan 0.000 0.434 16 L N 0.559 121.768 121.223 -0.025 0.000 2.046 16 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 16 L C 2.399 179.262 176.870 -0.012 0.000 1.077 16 L CA 1.184 56.016 54.840 -0.013 0.000 0.747 16 L CB -0.438 41.621 42.059 -0.001 0.000 0.896 16 L HN 0.232 nan 8.230 nan 0.000 0.432 17 L N -0.482 120.728 121.223 -0.020 0.000 2.093 17 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 17 L C 2.623 179.459 176.870 -0.056 0.000 1.085 17 L CA 1.231 56.056 54.840 -0.024 0.000 0.755 17 L CB -0.395 41.638 42.059 -0.044 0.000 0.904 17 L HN 0.227 nan 8.230 nan 0.000 0.435 18 K N 0.263 120.618 120.400 -0.074 0.000 2.057 18 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 18 K C 2.112 178.677 176.600 -0.057 0.000 1.049 18 K CA 1.287 57.523 56.287 -0.085 0.000 0.931 18 K CB 0.016 32.461 32.500 -0.090 0.000 0.714 18 K HN 0.218 nan 8.250 nan 0.000 0.440 19 K N 0.234 120.611 120.400 -0.038 0.000 2.001 19 K HA -0.156 4.164 4.320 -0.000 0.000 0.214 19 K C 0.525 177.119 176.600 -0.010 0.000 1.050 19 K CA 1.423 57.696 56.287 -0.023 0.000 0.934 19 K CB 0.015 32.505 32.500 -0.017 0.000 0.718 19 K HN 0.034 nan 8.250 nan 0.000 0.443 20 D N -2.197 118.204 120.400 0.001 0.000 2.318 20 D HA 0.206 4.846 4.640 -0.000 0.000 0.233 20 D C -0.620 175.704 176.300 0.040 0.000 1.348 20 D CA -0.174 53.837 54.000 0.019 0.000 0.983 20 D CB 1.197 42.007 40.800 0.017 0.000 1.416 20 D HN 0.102 nan 8.370 nan 0.000 0.558 21 A N 3.403 126.260 122.820 0.061 0.000 2.239 21 A HA -0.019 4.301 4.320 -0.000 0.000 0.209 21 A C 1.808 179.480 177.584 0.147 0.000 1.171 21 A CA 0.497 52.612 52.037 0.130 0.000 0.768 21 A CB -0.122 18.991 19.000 0.187 0.000 0.790 21 A HN 0.507 nan 8.150 nan 0.000 0.478 22 R N -0.752 119.800 120.500 0.086 0.000 2.276 22 R HA 0.142 4.481 4.340 -0.000 0.000 0.203 22 R C -0.212 176.117 176.300 0.050 0.000 1.017 22 R CA -0.046 56.089 56.100 0.059 0.000 1.010 22 R CB -0.320 30.003 30.300 0.040 0.000 0.900 22 R HN 0.427 nan 8.270 nan 0.000 0.469 23 L N 2.417 123.674 121.223 0.056 0.000 2.534 23 L HA -0.022 4.318 4.340 -0.000 0.000 0.271 23 L C 0.980 177.881 176.870 0.052 0.000 1.178 23 L CA 0.044 54.911 54.840 0.046 0.000 0.907 23 L CB 0.453 42.537 42.059 0.042 0.000 1.164 23 L HN 0.205 nan 8.230 nan 0.000 0.482 24 T N -0.297 114.279 114.554 0.038 0.000 2.788 24 T HA 0.301 4.650 4.350 -0.000 0.000 0.280 24 T C 1.328 176.055 174.700 0.045 0.000 0.984 24 T CA -0.689 61.433 62.100 0.037 0.000 0.972 24 T CB 1.114 69.995 68.868 0.022 0.000 1.039 24 T HN 0.388 nan 8.240 nan 0.000 0.530 25 I N 1.090 121.690 120.570 0.051 0.000 2.226 25 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 25 I C 2.967 179.110 176.117 0.043 0.000 1.100 25 I CA 1.830 63.168 61.300 0.063 0.000 1.374 25 I CB -0.391 37.660 38.000 0.085 0.000 1.057 25 I HN 0.901 nan 8.210 nan 0.000 0.413 26 S N 0.091 115.807 115.700 0.027 0.000 2.387 26 S HA -0.165 4.305 4.470 -0.000 0.000 0.226 26 S C 1.823 176.435 174.600 0.019 0.000 1.026 26 S CA 1.044 59.255 58.200 0.019 0.000 0.972 26 S CB -0.417 62.788 63.200 0.008 0.000 0.814 26 S HN 0.479 nan 8.310 nan 0.000 0.477 27 E N 1.073 121.285 120.200 0.021 0.000 2.106 27 E HA 0.015 4.365 4.350 -0.000 0.000 0.192 27 E C 2.049 178.663 176.600 0.023 0.000 0.984 27 E CA 1.213 57.624 56.400 0.019 0.000 0.806 27 E CB -0.326 29.386 29.700 0.020 0.000 0.750 27 E HN 0.503 nan 8.360 nan 0.000 0.458 28 L N 0.563 121.803 121.223 0.030 0.000 2.141 28 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 28 L C 2.635 179.523 176.870 0.030 0.000 1.094 28 L CA 0.928 55.787 54.840 0.031 0.000 0.763 28 L CB -0.267 41.817 42.059 0.041 0.000 0.908 28 L HN 0.131 nan 8.230 nan 0.000 0.437 29 S N -0.295 115.424 115.700 0.032 0.000 2.387 29 S HA -0.236 4.234 4.470 -0.000 0.000 0.226 29 S C 1.957 176.570 174.600 0.022 0.000 1.026 29 S CA 1.471 59.689 58.200 0.031 0.000 0.972 29 S CB -0.135 63.084 63.200 0.033 0.000 0.814 29 S HN 0.539 nan 8.310 nan 0.000 0.477 30 E N 0.371 120.582 120.200 0.018 0.000 2.051 30 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 30 E C 2.169 178.777 176.600 0.012 0.000 0.991 30 E CA 1.323 57.731 56.400 0.013 0.000 0.799 30 E CB -0.402 29.305 29.700 0.011 0.000 0.748 30 E HN 0.698 nan 8.360 nan 0.000 0.449 31 Q N -0.153 119.655 119.800 0.013 0.000 2.224 31 Q HA -0.048 4.292 4.340 -0.000 0.000 0.203 31 Q C 2.199 178.206 176.000 0.011 0.000 0.970 31 Q CA 1.014 56.824 55.803 0.011 0.000 0.865 31 Q CB 0.182 28.926 28.738 0.011 0.000 0.922 31 Q HN 0.391 nan 8.270 nan 0.000 0.445 32 L N -0.409 120.823 121.223 0.014 0.000 2.515 32 L HA 0.109 4.449 4.340 -0.000 0.000 0.223 32 L C -0.030 176.848 176.870 0.015 0.000 1.079 32 L CA 0.052 54.900 54.840 0.014 0.000 0.857 32 L CB 0.389 42.459 42.059 0.018 0.000 1.050 32 L HN 0.042 nan 8.230 nan 0.000 0.476 33 K N 0.590 121.000 120.400 0.016 0.000 3.239 33 K HA -0.152 4.168 4.320 -0.000 0.000 0.270 33 K C -0.622 175.988 176.600 0.018 0.000 1.083 33 K CA 0.319 56.615 56.287 0.015 0.000 0.782 33 K CB -1.207 31.299 32.500 0.011 0.000 1.290 33 K HN 0.012 nan 8.250 nan 0.000 0.474 34 K N 0.000 120.414 120.400 0.023 0.000 2.469 34 K HA 0.463 4.783 4.320 -0.000 0.000 0.254 34 K C -2.791 173.828 176.600 0.032 0.000 0.939 34 K CA -2.346 53.958 56.287 0.029 0.000 0.812 34 K CB 1.480 34.002 32.500 0.037 0.000 1.301 34 K HN -0.255 nan 8.250 nan 0.000 0.433 35 P HA 0.084 nan 4.420 nan 0.000 0.269 35 P C 0.067 177.395 177.300 0.047 0.000 1.209 35 P CA 0.020 63.139 63.100 0.031 0.000 0.776 35 P CB 0.656 32.371 31.700 0.026 0.000 0.876 36 E N 0.844 121.068 120.200 0.040 0.000 2.114 36 E HA -0.194 4.156 4.350 -0.000 0.000 0.199 36 E C 1.660 178.314 176.600 0.090 0.000 1.008 36 E CA 1.786 58.216 56.400 0.050 0.000 0.810 36 E CB -0.261 29.451 29.700 0.020 0.000 0.739 36 E HN 0.433 nan 8.360 nan 0.000 0.456 37 S N 0.063 115.810 115.700 0.079 0.000 2.423 37 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 37 S C 2.025 176.738 174.600 0.188 0.000 1.014 37 S CA 1.332 59.611 58.200 0.132 0.000 0.965 37 S CB -0.203 63.040 63.200 0.071 0.000 0.785 37 S HN 0.310 nan 8.310 nan 0.000 0.495 38 T N 2.905 117.540 114.554 0.135 0.000 2.737 38 T HA 0.021 4.371 4.350 -0.000 0.000 0.265 38 T C 1.744 176.562 174.700 0.197 0.000 1.038 38 T CA 0.806 63.004 62.100 0.164 0.000 1.144 38 T CB -0.281 68.650 68.868 0.105 0.000 0.866 38 T HN 0.220 nan 8.240 nan 0.000 0.434 39 I N 1.516 122.175 120.570 0.149 0.000 2.118 39 I HA -0.199 3.971 4.170 -0.000 0.000 0.241 39 I C 2.378 178.585 176.117 0.152 0.000 1.070 39 I CA 1.721 63.097 61.300 0.126 0.000 1.327 39 I CB -1.525 36.535 38.000 0.100 0.000 1.034 39 I HN 0.348 nan 8.210 nan 0.000 0.405 40 H N 0.811 119.936 119.070 0.092 0.000 2.289 40 H HA -0.289 4.267 4.556 -0.000 0.000 0.296 40 H C 2.236 177.633 175.328 0.116 0.000 1.091 40 H CA 2.388 58.490 56.048 0.090 0.000 1.274 40 H CB -0.726 29.088 29.762 0.086 0.000 1.364 40 H HN 0.237 nan 8.280 nan 0.000 0.490 41 F N 1.058 120.967 119.950 -0.068 0.000 2.069 41 F HA -0.236 4.290 4.527 -0.000 0.000 0.298 41 F C 2.320 178.072 175.800 -0.079 0.000 1.113 41 F CA 1.576 59.512 58.000 -0.106 0.000 1.214 41 F CB -0.144 38.853 39.000 -0.005 0.000 0.978 41 F HN 0.057 nan 8.300 nan 0.000 0.474 42 R N 0.845 121.297 120.500 -0.081 0.000 2.103 42 R HA -0.187 4.153 4.340 -0.000 0.000 0.242 42 R C 2.277 178.466 176.300 -0.186 0.000 1.142 42 R CA 2.002 58.006 56.100 -0.160 0.000 0.960 42 R CB -1.420 28.882 30.300 0.003 0.000 0.858 42 R HN 0.441 nan 8.270 nan 0.000 0.439 43 I N 0.849 121.349 120.570 -0.115 0.000 2.202 43 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 43 I C 2.346 178.386 176.117 -0.129 0.000 1.091 43 I CA 1.321 62.574 61.300 -0.079 0.000 1.368 43 I CB -0.240 37.761 38.000 0.002 0.000 1.058 43 I HN 0.123 nan 8.210 nan 0.000 0.410 44 K N 0.563 120.827 120.400 -0.227 0.000 2.063 44 K HA -0.252 4.068 4.320 -0.000 0.000 0.208 44 K C 2.162 178.619 176.600 -0.239 0.000 1.048 44 K CA 1.476 57.625 56.287 -0.230 0.000 0.928 44 K CB -0.085 32.236 32.500 -0.297 0.000 0.713 44 K HN -0.006 nan 8.250 nan 0.000 0.442 45 K N 1.004 121.180 120.400 -0.373 0.000 2.057 45 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 45 K C 1.782 178.263 176.600 -0.199 0.000 1.050 45 K CA 1.021 57.092 56.287 -0.360 0.000 0.935 45 K CB -0.053 32.092 32.500 -0.591 0.000 0.715 45 K HN 0.034 nan 8.250 nan 0.000 0.439 46 L N 0.295 121.419 121.223 -0.165 0.000 2.093 46 L HA -0.172 4.167 4.340 -0.000 0.000 0.208 46 L C 2.413 179.241 176.870 -0.071 0.000 1.085 46 L CA 1.201 55.979 54.840 -0.103 0.000 0.755 46 L CB -0.377 41.628 42.059 -0.089 0.000 0.904 46 L HN 0.237 nan 8.230 nan 0.000 0.435 47 Q N 0.025 119.791 119.800 -0.056 0.000 2.050 47 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 47 Q C 2.153 178.137 176.000 -0.027 0.000 0.980 47 Q CA 1.635 57.430 55.803 -0.013 0.000 0.840 47 Q CB -0.097 28.656 28.738 0.025 0.000 0.898 47 Q HN 0.521 nan 8.270 nan 0.000 0.424 48 E N 0.533 120.701 120.200 -0.054 0.000 2.051 48 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 48 E C 1.835 178.413 176.600 -0.037 0.000 0.991 48 E CA 0.882 57.255 56.400 -0.045 0.000 0.799 48 E CB -0.021 29.642 29.700 -0.063 0.000 0.748 48 E HN 0.216 nan 8.360 nan 0.000 0.449 49 R N -0.471 120.001 120.500 -0.048 0.000 2.323 49 R HA 0.029 4.369 4.340 -0.000 0.000 0.198 49 R C 1.163 177.446 176.300 -0.028 0.000 0.988 49 R CA 0.499 56.577 56.100 -0.036 0.000 1.041 49 R CB 0.178 30.454 30.300 -0.041 0.000 0.926 49 R HN 0.283 nan 8.270 nan 0.000 0.476 50 G N 0.357 109.141 108.800 -0.028 0.000 2.155 50 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.257 50 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.257 50 G C 0.821 175.700 174.900 -0.035 0.000 0.983 50 G CA 0.395 45.481 45.100 -0.023 0.000 0.676 50 G HN 0.215 nan 8.290 nan 0.000 0.528 51 V N 0.228 120.114 119.914 -0.047 0.000 2.307 51 V HA 0.028 4.147 4.120 -0.000 0.000 0.245 51 V C 1.863 177.910 176.094 -0.078 0.000 1.045 51 V CA 1.865 64.129 62.300 -0.059 0.000 1.024 51 V CB -0.203 31.582 31.823 -0.064 0.000 0.651 51 V HN 0.496 nan 8.190 nan 0.000 0.449 52 I N 1.197 121.716 120.570 -0.084 0.000 2.329 52 I HA 0.051 4.221 4.170 -0.000 0.000 0.295 52 I C 1.532 177.598 176.117 -0.084 0.000 1.109 52 I CA 0.386 61.611 61.300 -0.126 0.000 1.297 52 I CB 0.624 38.533 38.000 -0.151 0.000 1.433 52 I HN 0.266 nan 8.210 nan 0.000 0.509 53 E N 6.538 126.687 120.200 -0.085 0.000 2.112 53 E HA -0.008 4.342 4.350 -0.000 0.000 0.190 53 E C 0.707 177.304 176.600 -0.004 0.000 0.979 53 E CA 0.633 57.013 56.400 -0.034 0.000 0.814 53 E CB 0.559 30.245 29.700 -0.025 0.000 0.762 53 E HN 0.587 nan 8.360 nan 0.000 0.460 54 R N -1.284 119.187 120.500 -0.048 0.000 2.739 54 R HA 0.195 4.535 4.340 -0.000 0.000 0.266 54 R C -2.070 174.199 176.300 -0.051 0.000 1.044 54 R CA -0.528 55.597 56.100 0.042 0.000 0.885 54 R CB 0.735 31.080 30.300 0.075 0.000 1.260 54 R HN -0.054 nan 8.270 nan 0.000 0.477 55 Y N 0.979 121.297 120.300 0.030 0.000 2.330 55 Y HA 0.546 5.096 4.550 -0.000 0.000 0.336 55 Y C 0.645 176.581 175.900 0.059 0.000 1.036 55 Y CA -0.037 58.082 58.100 0.033 0.000 1.125 55 Y CB 2.451 40.924 38.460 0.022 0.000 1.194 55 Y HN 0.553 nan 8.280 nan 0.000 0.469 56 T N 3.757 118.424 114.554 0.189 0.000 2.778 56 T HA 0.714 5.064 4.350 -0.000 0.000 0.293 56 T C -1.226 173.568 174.700 0.157 0.000 1.144 56 T CA -0.676 61.535 62.100 0.185 0.000 1.010 56 T CB 0.858 69.887 68.868 0.269 0.000 1.325 56 T HN 0.559 nan 8.240 nan 0.000 0.515 57 I N -0.252 120.403 120.570 0.141 0.000 2.797 57 I HA 0.752 4.922 4.170 -0.000 0.000 0.307 57 I C -1.115 175.084 176.117 0.136 0.000 1.033 57 I CA -1.247 60.120 61.300 0.112 0.000 1.071 57 I CB 1.731 39.774 38.000 0.071 0.000 1.255 57 I HN 0.518 nan 8.210 nan 0.000 0.445 58 I N 4.233 124.867 120.570 0.107 0.000 2.378 58 I HA 0.374 4.544 4.170 -0.000 0.000 0.291 58 I C -0.297 175.855 176.117 0.058 0.000 0.992 58 I CA -0.554 60.811 61.300 0.108 0.000 1.154 58 I CB 1.712 39.768 38.000 0.093 0.000 1.315 58 I HN 0.450 nan 8.210 nan 0.000 0.448 59 L N 5.064 126.311 121.223 0.041 0.000 2.418 59 L HA 0.480 4.820 4.340 -0.000 0.000 0.265 59 L C 0.942 177.820 176.870 0.012 0.000 1.143 59 L CA -0.316 54.534 54.840 0.017 0.000 0.809 59 L CB 0.838 42.897 42.059 -0.001 0.000 1.124 59 L HN 0.653 nan 8.230 nan 0.000 0.456 60 G N 0.185 108.988 108.800 0.005 0.000 2.547 60 G HA2 0.180 4.140 3.960 -0.000 0.000 0.291 60 G HA3 0.180 4.140 3.960 -0.000 0.000 0.291 60 G C 0.697 175.593 174.900 -0.008 0.000 1.211 60 G CA -0.240 44.860 45.100 0.000 0.000 0.950 60 G HN 0.875 nan 8.290 nan 0.000 0.504 61 E N -0.813 119.380 120.200 -0.012 0.000 2.333 61 E HA -0.204 4.146 4.350 -0.000 0.000 0.198 61 E C 1.831 178.417 176.600 -0.025 0.000 1.007 61 E CA 1.283 57.670 56.400 -0.021 0.000 0.845 61 E CB -0.110 29.575 29.700 -0.025 0.000 0.766 61 E HN 0.469 nan 8.360 nan 0.000 0.507 62 Q N 0.076 119.865 119.800 -0.018 0.000 2.226 62 Q HA -0.032 4.308 4.340 -0.000 0.000 0.204 62 Q C 1.329 177.317 176.000 -0.020 0.000 0.975 62 Q CA 1.182 56.974 55.803 -0.018 0.000 0.866 62 Q CB 0.084 28.815 28.738 -0.012 0.000 0.915 62 Q HN 0.329 nan 8.270 nan 0.000 0.440 63 L N -0.820 120.391 121.223 -0.020 0.000 2.817 63 L HA 0.179 4.519 4.340 -0.000 0.000 0.248 63 L C -0.085 176.768 176.870 -0.027 0.000 1.133 63 L CA 0.114 54.941 54.840 -0.022 0.000 0.935 63 L CB 0.459 42.507 42.059 -0.018 0.000 1.266 63 L HN -0.127 nan 8.230 nan 0.000 0.535 64 K N 2.209 122.592 120.400 -0.029 0.000 2.326 64 K HA 0.202 4.522 4.320 -0.000 0.000 0.275 64 K C -2.160 174.411 176.600 -0.048 0.000 1.018 64 K CA -1.608 54.658 56.287 -0.034 0.000 0.962 64 K CB 0.340 32.821 32.500 -0.032 0.000 0.953 64 K HN -0.129 nan 8.250 nan 0.000 0.475 65 P HA 0.033 nan 4.420 nan 0.000 0.271 65 P C -0.520 176.720 177.300 -0.099 0.000 1.216 65 P CA 0.049 63.111 63.100 -0.063 0.000 0.771 65 P CB 0.757 32.426 31.700 -0.051 0.000 0.864 66 K N 1.280 121.582 120.400 -0.164 0.000 2.305 66 K HA -0.005 4.315 4.320 -0.000 0.000 0.199 66 K C 0.177 176.489 176.600 -0.480 0.000 1.047 66 K CA 0.764 56.852 56.287 -0.330 0.000 0.976 66 K CB -0.089 32.148 32.500 -0.439 0.000 0.765 66 K HN 0.651 nan 8.250 nan 0.000 0.474 67 H N -0.354 118.704 119.070 -0.020 0.000 2.744 67 H HA 0.321 4.877 4.556 -0.000 0.000 0.339 67 H C -1.555 173.754 175.328 -0.032 0.000 1.004 67 H CA -0.819 55.217 56.048 -0.020 0.000 1.257 67 H CB 1.733 31.485 29.762 -0.016 0.000 1.552 67 H HN -0.133 nan 8.280 nan 0.000 0.522 68 L N 2.426 123.707 121.223 0.098 0.000 2.342 68 L HA 0.858 5.197 4.340 -0.000 0.000 0.271 68 L C -0.938 175.957 176.870 0.042 0.000 1.008 68 L CA -0.470 54.391 54.840 0.035 0.000 0.818 68 L CB 1.748 43.817 42.059 0.017 0.000 1.296 68 L HN 0.794 nan 8.230 nan 0.000 0.427 69 A N 3.349 126.181 122.820 0.020 0.000 2.486 69 A HA 0.691 5.010 4.320 -0.000 0.000 0.300 69 A C -1.870 175.753 177.584 0.064 0.000 1.048 69 A CA -0.509 51.554 52.037 0.043 0.000 0.696 69 A CB 1.453 20.465 19.000 0.020 0.000 1.278 69 A HN 0.661 nan 8.150 nan 0.000 0.405 70 L N 2.694 123.995 121.223 0.130 0.000 2.307 70 L HA 0.780 5.119 4.340 -0.000 0.000 0.282 70 L C -0.956 176.032 176.870 0.196 0.000 1.051 70 L CA -0.120 54.825 54.840 0.176 0.000 0.804 70 L CB 0.659 42.845 42.059 0.212 0.000 1.197 70 L HN 0.554 nan 8.230 nan 0.000 0.431 71 I N 5.582 126.251 120.570 0.165 0.000 2.436 71 I HA 0.431 4.601 4.170 -0.000 0.000 0.289 71 I C -1.028 175.180 176.117 0.152 0.000 1.010 71 I CA -0.926 60.446 61.300 0.120 0.000 1.098 71 I CB 1.979 40.042 38.000 0.106 0.000 1.266 71 I HN 0.270 nan 8.210 nan 0.000 0.434 72 V N 7.138 127.136 119.914 0.139 0.000 2.407 72 V HA 0.441 4.561 4.120 -0.000 0.000 0.291 72 V C -0.090 176.070 176.094 0.111 0.000 1.018 72 V CA -0.494 61.900 62.300 0.156 0.000 0.842 72 V CB 1.661 33.626 31.823 0.237 0.000 0.996 72 V HN 0.487 nan 8.190 nan 0.000 0.426 73 L N 4.149 125.431 121.223 0.098 0.000 2.317 73 L HA 0.663 5.003 4.340 -0.000 0.000 0.281 73 L C 0.018 176.947 176.870 0.099 0.000 1.024 73 L CA -0.330 54.562 54.840 0.086 0.000 0.810 73 L CB 1.938 44.032 42.059 0.057 0.000 1.240 73 L HN 0.671 nan 8.230 nan 0.000 0.427 74 E N 2.455 122.723 120.200 0.113 0.000 2.191 74 E HA 0.391 4.741 4.350 -0.000 0.000 0.263 74 E C -1.393 175.258 176.600 0.086 0.000 0.881 74 E CA -0.695 55.770 56.400 0.109 0.000 0.757 74 E CB 2.257 32.045 29.700 0.145 0.000 1.147 74 E HN 0.307 nan 8.360 nan 0.000 0.414 75 V N 4.315 124.288 119.914 0.098 0.000 2.614 75 V HA 0.178 4.298 4.120 -0.000 0.000 0.291 75 V C 1.207 177.340 176.094 0.065 0.000 1.049 75 V CA 0.644 63.016 62.300 0.121 0.000 1.038 75 V CB 1.404 33.349 31.823 0.204 0.000 0.980 75 V HN 0.951 nan 8.190 nan 0.000 0.481 76 G N 3.377 112.197 108.800 0.033 0.000 2.473 76 G HA2 0.339 4.299 3.960 -0.000 0.000 0.212 76 G HA3 0.339 4.299 3.960 -0.000 0.000 0.212 76 G C 0.492 175.385 174.900 -0.012 0.000 1.211 76 G CA 0.837 45.929 45.100 -0.012 0.000 0.813 76 G HN 0.952 nan 8.290 nan 0.000 0.541 77 K N -0.143 120.238 120.400 -0.031 0.000 2.729 77 K HA 0.776 5.096 4.320 -0.000 0.000 0.269 77 K C -1.212 175.305 176.600 -0.137 0.000 1.065 77 K CA -0.086 56.167 56.287 -0.055 0.000 1.000 77 K CB 0.123 32.581 32.500 -0.069 0.000 1.283 77 K HN 0.938 nan 8.250 nan 0.000 0.491 82 D N 0.509 121.039 120.400 0.217 0.000 2.183 82 D HA 0.047 4.687 4.640 -0.000 0.000 0.203 82 D C 1.470 177.885 176.300 0.192 0.000 0.969 82 D CA 0.805 54.921 54.000 0.193 0.000 0.842 82 D CB -0.059 40.847 40.800 0.178 0.000 0.957 82 D HN 0.024 nan 8.370 nan 0.000 0.484 83 F N 0.317 120.283 119.950 0.026 0.000 2.259 83 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 83 F C 2.092 177.939 175.800 0.077 0.000 1.088 83 F CA 0.213 58.234 58.000 0.035 0.000 1.358 83 F CB -0.715 38.283 39.000 -0.003 0.000 1.040 83 F HN -0.019 nan 8.300 nan 0.000 0.505 84 L N 0.617 121.994 121.223 0.258 0.000 1.994 84 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 84 L C 2.399 179.382 176.870 0.187 0.000 1.071 84 L CA 1.927 56.891 54.840 0.207 0.000 0.745 84 L CB -1.095 41.049 42.059 0.142 0.000 0.892 84 L HN 0.257 nan 8.230 nan 0.000 0.431 85 E N -0.425 119.856 120.200 0.134 0.000 2.097 85 E HA -0.304 4.046 4.350 -0.000 0.000 0.196 85 E C 2.342 178.994 176.600 0.087 0.000 1.000 85 E CA 1.666 58.121 56.400 0.091 0.000 0.804 85 E CB -0.098 29.640 29.700 0.064 0.000 0.740 85 E HN 0.514 nan 8.360 nan 0.000 0.454 86 R N -1.089 119.462 120.500 0.086 0.000 2.115 86 R HA -0.116 4.224 4.340 -0.000 0.000 0.226 86 R C 2.304 178.694 176.300 0.151 0.000 1.100 86 R CA 1.110 57.247 56.100 0.063 0.000 0.980 86 R CB -0.260 30.018 30.300 -0.036 0.000 0.875 86 R HN 0.280 nan 8.270 nan 0.000 0.445 87 Y N 1.198 121.545 120.300 0.078 0.000 2.184 87 Y HA -0.109 4.441 4.550 -0.000 0.000 0.290 87 Y C 1.873 177.861 175.900 0.146 0.000 1.129 87 Y CA 1.178 59.365 58.100 0.145 0.000 1.144 87 Y CB -0.182 38.359 38.460 0.136 0.000 0.995 87 Y HN -0.092 nan 8.280 nan 0.000 0.513 88 I N -0.906 119.711 120.570 0.078 0.000 2.208 88 I HA -0.370 3.800 4.170 -0.000 0.000 0.245 88 I C 2.455 178.538 176.117 -0.055 0.000 1.097 88 I CA 1.622 62.904 61.300 -0.029 0.000 1.363 88 I CB -0.537 37.486 38.000 0.037 0.000 1.051 88 I HN 0.102 nan 8.210 nan 0.000 0.413 89 S N -0.040 115.662 115.700 0.004 0.000 2.370 89 S HA -0.267 4.203 4.470 -0.000 0.000 0.226 89 S C 1.954 176.558 174.600 0.007 0.000 1.033 89 S CA 1.643 59.845 58.200 0.002 0.000 1.011 89 S CB -0.520 62.695 63.200 0.024 0.000 0.852 89 S HN 0.487 nan 8.310 nan 0.000 0.457 90 Y N 2.183 122.415 120.300 -0.113 0.000 2.128 90 Y HA -0.126 4.424 4.550 -0.000 0.000 0.284 90 Y C 1.836 177.631 175.900 -0.176 0.000 1.154 90 Y CA 1.171 59.191 58.100 -0.132 0.000 1.149 90 Y CB -0.646 37.736 38.460 -0.129 0.000 0.976 90 Y HN 0.210 nan 8.280 nan 0.000 0.505 91 I N -0.699 119.557 120.570 -0.524 0.000 2.252 91 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 91 I C 2.520 178.449 176.117 -0.313 0.000 1.102 91 I CA 1.354 62.319 61.300 -0.559 0.000 1.385 91 I CB -0.682 37.033 38.000 -0.475 0.000 1.064 91 I HN 0.101 nan 8.210 nan 0.000 0.414 92 S N 0.633 116.211 115.700 -0.202 0.000 2.359 92 S HA -0.218 4.252 4.470 -0.000 0.000 0.223 92 S C 2.233 176.758 174.600 -0.124 0.000 1.039 92 S CA 2.102 60.220 58.200 -0.137 0.000 1.042 92 S CB -0.334 62.805 63.200 -0.101 0.000 0.915 92 S HN 0.417 nan 8.310 nan 0.000 0.439 93 S N 0.862 116.496 115.700 -0.111 0.000 2.382 93 S HA -0.084 4.386 4.470 -0.000 0.000 0.228 93 S C 2.089 176.633 174.600 -0.092 0.000 1.027 93 S CA 1.392 59.546 58.200 -0.076 0.000 0.991 93 S CB -0.649 62.535 63.200 -0.027 0.000 0.823 93 S HN 0.561 nan 8.310 nan 0.000 0.469 94 T N 2.971 117.420 114.554 -0.175 0.000 2.708 94 T HA 0.057 4.407 4.350 -0.000 0.000 0.266 94 T C 1.756 176.383 174.700 -0.121 0.000 1.037 94 T CA 0.968 62.956 62.100 -0.186 0.000 1.146 94 T CB -0.419 68.221 68.868 -0.380 0.000 0.865 94 T HN 0.254 nan 8.240 nan 0.000 0.435 95 L N 0.873 122.023 121.223 -0.122 0.000 2.056 95 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 95 L C 2.844 179.713 176.870 -0.002 0.000 1.078 95 L CA 1.008 55.828 54.840 -0.033 0.000 0.749 95 L CB -0.659 41.388 42.059 -0.021 0.000 0.901 95 L HN 0.235 nan 8.230 nan 0.000 0.433 96 S N 0.276 115.953 115.700 -0.039 0.000 2.400 96 S HA -0.164 4.306 4.470 -0.000 0.000 0.232 96 S C 2.047 176.638 174.600 -0.014 0.000 1.025 96 S CA 1.212 59.392 58.200 -0.033 0.000 0.993 96 S CB -0.307 62.861 63.200 -0.053 0.000 0.808 96 S HN 0.502 nan 8.310 nan 0.000 0.478 97 A N 0.600 123.413 122.820 -0.013 0.000 2.206 97 A HA 0.277 4.597 4.320 -0.000 0.000 0.211 97 A C 0.746 178.340 177.584 0.018 0.000 1.158 97 A CA 0.274 52.310 52.037 -0.003 0.000 0.761 97 A CB -0.337 18.657 19.000 -0.009 0.000 0.801 97 A HN 0.407 nan 8.150 nan 0.000 0.473 98 L N 0.814 122.064 121.223 0.044 0.000 2.349 98 L HA 0.284 4.624 4.340 -0.000 0.000 0.275 98 L C -2.345 174.579 176.870 0.090 0.000 1.115 98 L CA -2.127 52.771 54.840 0.098 0.000 0.820 98 L CB 0.775 42.957 42.059 0.205 0.000 1.135 98 L HN 0.002 nan 8.230 nan 0.000 0.445 99 P HA 0.082 nan 4.420 nan 0.000 0.264 99 P C 0.730 178.046 177.300 0.026 0.000 1.193 99 P CA 0.586 63.716 63.100 0.050 0.000 0.763 99 P CB 0.848 32.581 31.700 0.055 0.000 0.810 100 G N 1.473 110.255 108.800 -0.030 0.000 2.241 100 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.244 100 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.244 100 G C 0.070 174.890 174.900 -0.134 0.000 0.998 100 G CA -0.186 44.852 45.100 -0.104 0.000 0.621 100 G HN 0.536 nan 8.290 nan 0.000 0.519 101 V N 2.320 122.187 119.914 -0.077 0.000 2.427 101 V HA 0.346 4.466 4.120 -0.000 0.000 0.268 101 V C 1.561 177.650 176.094 -0.008 0.000 1.046 101 V CA -0.180 62.092 62.300 -0.047 0.000 0.970 101 V CB 1.328 33.165 31.823 0.024 0.000 1.001 101 V HN 0.211 nan 8.190 nan 0.000 0.476 102 L N 5.279 126.519 121.223 0.029 0.000 2.375 102 L HA 0.379 4.719 4.340 -0.000 0.000 0.215 102 L C 0.272 177.236 176.870 0.156 0.000 1.108 102 L CA 0.970 55.854 54.840 0.073 0.000 0.830 102 L CB -0.644 41.453 42.059 0.063 0.000 0.959 102 L HN 0.686 nan 8.230 nan 0.000 0.457 103 F N -1.324 118.615 119.950 -0.017 0.000 3.322 103 F HA 0.123 4.650 4.527 -0.000 0.000 0.273 103 F C -1.364 174.439 175.800 0.005 0.000 0.825 103 F CA -0.676 57.324 58.000 0.000 0.000 1.541 103 F CB -0.276 38.732 39.000 0.013 0.000 1.636 103 F HN -0.406 nan 8.300 nan 0.000 0.865 104 V N 3.916 123.430 119.914 -0.666 0.000 2.686 104 V HA 0.987 5.107 4.120 -0.000 0.000 0.306 104 V C -0.372 175.319 176.094 -0.672 0.000 1.065 104 V CA -0.136 61.884 62.300 -0.467 0.000 0.894 104 V CB 1.641 33.331 31.823 -0.222 0.000 1.004 104 V HN 0.925 nan 8.190 nan 0.000 0.424 105 A N 3.951 126.528 122.820 -0.406 0.000 2.587 105 A HA 0.847 5.167 4.320 -0.000 0.000 0.293 105 A C -1.067 176.474 177.584 -0.073 0.000 1.087 105 A CA -0.810 51.078 52.037 -0.248 0.000 0.692 105 A CB 2.094 21.001 19.000 -0.155 0.000 1.291 105 A HN 0.721 nan 8.150 nan 0.000 0.407 106 K N 0.730 121.106 120.400 -0.039 0.000 2.206 106 K HA 0.582 4.902 4.320 -0.000 0.000 0.264 106 K C -0.832 175.785 176.600 0.029 0.000 0.967 106 K CA -0.131 56.155 56.287 -0.001 0.000 0.844 106 K CB 1.290 33.786 32.500 -0.007 0.000 1.099 106 K HN 0.637 nan 8.250 nan 0.000 0.441 107 S N 3.103 118.830 115.700 0.045 0.000 2.498 107 S HA 0.596 5.066 4.470 -0.000 0.000 0.317 107 S C 0.110 174.740 174.600 0.050 0.000 1.090 107 S CA 0.494 58.726 58.200 0.053 0.000 1.089 107 S CB 0.644 63.883 63.200 0.066 0.000 0.997 107 S HN 1.065 nan 8.310 nan 0.000 0.470 108 G N 4.699 113.526 108.800 0.044 0.000 2.575 108 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.267 108 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.267 108 G C 0.348 175.274 174.900 0.044 0.000 1.264 108 G CA 0.594 45.719 45.100 0.043 0.000 0.935 108 G HN 0.729 nan 8.290 nan 0.000 0.568 109 E N 0.810 121.038 120.200 0.048 0.000 2.385 109 E HA 0.115 4.465 4.350 -0.000 0.000 0.194 109 E C 1.376 178.014 176.600 0.064 0.000 1.013 109 E CA 1.131 57.563 56.400 0.053 0.000 0.866 109 E CB 0.128 29.859 29.700 0.051 0.000 0.832 109 E HN 0.598 nan 8.360 nan 0.000 0.500 110 D N -0.530 119.909 120.400 0.066 0.000 2.514 110 D HA 0.066 4.706 4.640 -0.000 0.000 0.225 110 D C 0.093 176.441 176.300 0.080 0.000 1.159 110 D CA -0.079 53.968 54.000 0.078 0.000 0.823 110 D CB 0.203 41.048 40.800 0.074 0.000 1.097 110 D HN -0.141 nan 8.370 nan 0.000 0.519 111 K N 0.364 120.806 120.400 0.071 0.000 2.259 111 K HA 0.654 4.974 4.320 -0.000 0.000 0.249 111 K C -0.831 175.802 176.600 0.055 0.000 0.942 111 K CA -0.888 55.442 56.287 0.072 0.000 0.816 111 K CB 2.571 35.120 32.500 0.083 0.000 1.155 111 K HN -0.106 nan 8.250 nan 0.000 0.428 112 I N 2.557 123.159 120.570 0.053 0.000 2.465 112 I HA 0.372 4.542 4.170 -0.000 0.000 0.291 112 I C -0.570 175.586 176.117 0.065 0.000 1.014 112 I CA -0.518 60.801 61.300 0.032 0.000 1.093 112 I CB 1.591 39.589 38.000 -0.003 0.000 1.267 112 I HN 0.389 nan 8.210 nan 0.000 0.431 113 I N 5.405 126.020 120.570 0.074 0.000 2.378 113 I HA 0.745 4.915 4.170 -0.000 0.000 0.291 113 I C -0.121 176.081 176.117 0.142 0.000 0.992 113 I CA -0.372 61.012 61.300 0.140 0.000 1.154 113 I CB 1.633 39.750 38.000 0.196 0.000 1.315 113 I HN 0.659 nan 8.210 nan 0.000 0.448 114 A N 6.489 129.411 122.820 0.171 0.000 2.435 114 A HA 0.827 5.146 4.320 -0.000 0.000 0.304 114 A C -1.545 176.162 177.584 0.206 0.000 1.064 114 A CA -0.516 51.624 52.037 0.172 0.000 0.727 114 A CB 1.700 20.762 19.000 0.103 0.000 1.284 114 A HN 0.597 nan 8.150 nan 0.000 0.415 115 L N 2.465 123.830 121.223 0.235 0.000 2.305 115 L HA 0.678 5.017 4.340 -0.000 0.000 0.284 115 L C -1.074 175.816 176.870 0.033 0.000 1.013 115 L CA -0.240 54.682 54.840 0.138 0.000 0.819 115 L CB 1.724 43.869 42.059 0.143 0.000 1.227 115 L HN 0.456 nan 8.230 nan 0.000 0.417 116 V N 3.998 123.882 119.914 -0.050 0.000 2.540 116 V HA 0.771 4.891 4.120 -0.000 0.000 0.302 116 V C 0.383 176.387 176.094 -0.150 0.000 1.035 116 V CA -0.529 61.656 62.300 -0.192 0.000 0.873 116 V CB 1.581 33.141 31.823 -0.439 0.000 0.992 116 V HN 0.833 nan 8.190 nan 0.000 0.428 117 G N 3.960 112.671 108.800 -0.149 0.000 2.417 117 G HA2 0.721 4.681 3.960 -0.000 0.000 0.320 117 G HA3 0.721 4.681 3.960 -0.000 0.000 0.320 117 G C -0.763 174.075 174.900 -0.103 0.000 1.204 117 G CA -0.454 44.589 45.100 -0.095 0.000 0.923 117 G HN 0.464 nan 8.290 nan 0.000 0.466 118 K N 1.117 121.486 120.400 -0.051 0.000 2.263 118 K HA 0.389 4.709 4.320 -0.000 0.000 0.249 118 K C 0.119 176.731 176.600 0.021 0.000 1.076 118 K CA -1.097 55.178 56.287 -0.018 0.000 0.884 118 K CB 1.468 33.965 32.500 -0.005 0.000 1.394 118 K HN 0.292 nan 8.250 nan 0.000 0.476 119 N N 0.383 119.106 118.700 0.038 0.000 2.388 119 N HA 0.049 4.789 4.740 -0.000 0.000 0.176 119 N C -0.199 175.409 175.510 0.163 0.000 1.062 119 N CA 0.547 53.619 53.050 0.037 0.000 0.895 119 N CB 0.265 38.758 38.487 0.010 0.000 1.018 119 N HN 0.460 nan 8.380 nan 0.000 0.456 120 N N -0.677 118.141 118.700 0.197 0.000 3.201 120 N HA 0.285 5.025 4.740 -0.000 0.000 0.344 120 N C 0.468 176.030 175.510 0.086 0.000 1.465 120 N CA -0.661 52.518 53.050 0.216 0.000 0.731 120 N CB 1.643 40.184 38.487 0.091 0.000 1.677 120 N HN -0.288 nan 8.380 nan 0.000 0.631 121 K N -0.182 120.186 120.400 -0.053 0.000 2.243 121 K HA 0.001 4.321 4.320 -0.000 0.000 0.201 121 K C -0.385 176.187 176.600 -0.047 0.000 1.051 121 K CA 0.961 57.170 56.287 -0.129 0.000 0.970 121 K CB 0.131 32.522 32.500 -0.181 0.000 0.755 121 K HN 0.533 nan 8.250 nan 0.000 0.465 122 D N -1.250 119.149 120.400 -0.002 0.000 2.248 122 D HA -0.150 4.490 4.640 -0.000 0.000 0.260 122 D C 0.751 177.074 176.300 0.039 0.000 0.500 122 D CA 0.962 54.969 54.000 0.011 0.000 1.486 122 D CB -1.000 39.801 40.800 0.002 0.000 1.382 122 D HN 0.022 nan 8.370 nan 0.000 0.757 123 E N 0.541 120.772 120.200 0.051 0.000 2.150 123 E HA -0.026 4.323 4.350 -0.000 0.000 0.193 123 E C 2.269 178.933 176.600 0.107 0.000 0.985 123 E CA 0.903 57.347 56.400 0.074 0.000 0.814 123 E CB 0.108 29.847 29.700 0.066 0.000 0.752 123 E HN 0.322 nan 8.360 nan 0.000 0.466 124 L N -0.105 121.162 121.223 0.075 0.000 2.044 124 L HA -0.173 4.167 4.340 -0.000 0.000 0.205 124 L C 2.335 179.285 176.870 0.133 0.000 1.075 124 L CA 0.687 55.580 54.840 0.088 0.000 0.747 124 L CB -0.203 41.870 42.059 0.023 0.000 0.903 124 L HN 0.034 nan 8.230 nan 0.000 0.435 125 V N -0.057 119.900 119.914 0.072 0.000 2.231 125 V HA -0.389 3.731 4.120 -0.000 0.000 0.248 125 V C 2.549 178.685 176.094 0.070 0.000 1.054 125 V CA 2.030 64.363 62.300 0.056 0.000 1.015 125 V CB -0.549 31.287 31.823 0.023 0.000 0.638 125 V HN 0.433 nan 8.190 nan 0.000 0.444 126 K N -1.031 119.411 120.400 0.070 0.000 2.113 126 K HA -0.253 4.067 4.320 -0.000 0.000 0.208 126 K C 2.115 178.764 176.600 0.080 0.000 1.047 126 K CA 2.166 58.489 56.287 0.061 0.000 0.928 126 K CB -0.293 32.243 32.500 0.059 0.000 0.716 126 K HN 0.485 nan 8.250 nan 0.000 0.446 127 F N 1.190 121.137 119.950 -0.004 0.000 2.113 127 F HA -0.147 4.380 4.527 -0.000 0.000 0.297 127 F C 1.848 177.642 175.800 -0.009 0.000 1.103 127 F CA 1.302 59.299 58.000 -0.005 0.000 1.248 127 F CB -0.108 38.892 39.000 -0.000 0.000 0.999 127 F HN -0.078 nan 8.300 nan 0.000 0.475 128 I N 0.723 121.401 120.570 0.181 0.000 2.226 128 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 128 I C 2.261 178.345 176.117 -0.055 0.000 1.100 128 I CA 1.627 62.961 61.300 0.057 0.000 1.374 128 I CB -0.645 37.422 38.000 0.111 0.000 1.057 128 I HN 0.217 nan 8.210 nan 0.000 0.413 129 E N 0.625 120.805 120.200 -0.034 0.000 2.070 129 E HA -0.302 4.047 4.350 -0.000 0.000 0.197 129 E C 2.008 178.554 176.600 -0.091 0.000 1.004 129 E CA 1.703 58.075 56.400 -0.047 0.000 0.805 129 E CB -0.242 29.443 29.700 -0.026 0.000 0.744 129 E HN 0.596 nan 8.360 nan 0.000 0.451 130 E N -0.251 119.860 120.200 -0.148 0.000 2.140 130 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 130 E C 1.442 177.892 176.600 -0.249 0.000 0.973 130 E CA 0.411 56.706 56.400 -0.176 0.000 0.829 130 E CB 0.341 29.940 29.700 -0.168 0.000 0.781 130 E HN 0.149 nan 8.360 nan 0.000 0.466 131 N N -0.679 117.774 118.700 -0.412 0.000 2.181 131 N HA 0.102 4.841 4.740 -0.000 0.000 0.207 131 N C 0.785 176.109 175.510 -0.310 0.000 1.182 131 N CA 0.266 53.039 53.050 -0.462 0.000 0.893 131 N CB 1.327 39.282 38.487 -0.887 0.000 1.032 131 N HN 0.087 nan 8.380 nan 0.000 0.513 132 I N 0.396 120.835 120.570 -0.219 0.000 3.570 132 I HA -0.016 4.153 4.170 -0.000 0.000 0.270 132 I C 2.119 178.205 176.117 -0.052 0.000 1.162 132 I CA 1.072 62.315 61.300 -0.094 0.000 1.413 132 I CB -1.122 36.869 38.000 -0.016 0.000 1.437 132 I HN -0.031 nan 8.210 nan 0.000 0.457 133 T N -0.923 113.603 114.554 -0.048 0.000 3.085 133 T HA -0.032 4.318 4.350 -0.000 0.000 0.263 133 T C 1.724 176.412 174.700 -0.020 0.000 1.127 133 T CA 1.066 63.152 62.100 -0.022 0.000 1.103 133 T CB -0.458 68.400 68.868 -0.017 0.000 0.921 133 T HN 0.299 nan 8.240 nan 0.000 0.510 134 S N 0.943 116.619 115.700 -0.040 0.000 2.522 134 S HA 0.209 4.679 4.470 -0.000 0.000 0.227 134 S C 0.718 175.316 174.600 -0.004 0.000 0.986 134 S CA -0.453 57.731 58.200 -0.027 0.000 0.929 134 S CB -0.857 62.313 63.200 -0.051 0.000 0.769 134 S HN 0.581 nan 8.310 nan 0.000 0.529 135 I N 3.764 124.329 120.570 -0.008 0.000 2.505 135 I HA 0.233 4.403 4.170 -0.000 0.000 0.287 135 I C -2.307 173.862 176.117 0.087 0.000 1.104 135 I CA -2.019 59.299 61.300 0.030 0.000 1.387 135 I CB 0.325 38.318 38.000 -0.011 0.000 1.404 135 I HN 0.078 nan 8.210 nan 0.000 0.528 136 P HA 0.183 nan 4.420 nan 0.000 0.274 136 P C -0.330 177.067 177.300 0.161 0.000 1.231 136 P CA -0.167 63.010 63.100 0.129 0.000 0.790 136 P CB 0.423 32.196 31.700 0.123 0.000 0.951 137 N N -0.844 117.900 118.700 0.073 0.000 2.815 137 N HA -0.137 4.603 4.740 -0.000 0.000 0.249 137 N C -0.981 174.575 175.510 0.077 0.000 1.114 137 N CA 0.683 53.755 53.050 0.037 0.000 0.717 137 N CB -1.806 36.647 38.487 -0.056 0.000 1.074 137 N HN 0.396 nan 8.380 nan 0.000 0.555 138 L N 0.582 121.847 121.223 0.070 0.000 2.275 138 L HA 0.226 4.565 4.340 -0.000 0.000 0.288 138 L C 1.691 178.553 176.870 -0.013 0.000 1.046 138 L CA -0.305 54.568 54.840 0.055 0.000 0.805 138 L CB 1.435 43.532 42.059 0.063 0.000 1.193 138 L HN 0.031 nan 8.230 nan 0.000 0.426 139 K N 1.803 122.166 120.400 -0.061 0.000 2.062 139 K HA 0.029 4.349 4.320 -0.000 0.000 0.205 139 K C -0.084 176.305 176.600 -0.351 0.000 1.051 139 K CA 1.107 57.250 56.287 -0.241 0.000 0.941 139 K CB 0.262 32.592 32.500 -0.283 0.000 0.719 139 K HN 0.606 nan 8.250 nan 0.000 0.440 140 H N -1.515 117.577 119.070 0.035 0.000 2.930 140 H HA 0.425 4.981 4.556 -0.000 0.000 0.371 140 H C -1.379 173.963 175.328 0.023 0.000 1.169 140 H CA -0.945 55.119 56.048 0.027 0.000 1.157 140 H CB 2.103 31.886 29.762 0.034 0.000 1.789 140 H HN -0.078 nan 8.280 nan 0.000 0.547 141 I N 2.538 123.197 120.570 0.149 0.000 2.466 141 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 141 I C -0.907 175.199 176.117 -0.018 0.000 1.026 141 I CA -0.509 60.826 61.300 0.058 0.000 1.078 141 I CB 1.933 39.950 38.000 0.030 0.000 1.249 141 I HN 0.417 nan 8.210 nan 0.000 0.429 142 Q N 6.405 126.160 119.800 -0.074 0.000 2.353 142 Q HA 0.690 5.030 4.340 -0.000 0.000 0.268 142 Q C -1.221 174.517 176.000 -0.436 0.000 1.045 142 Q CA -0.764 54.859 55.803 -0.301 0.000 0.811 142 Q CB 3.375 31.929 28.738 -0.306 0.000 1.305 142 Q HN 0.527 nan 8.270 nan 0.000 0.447 143 I N 2.387 122.601 120.570 -0.594 0.000 2.418 143 I HA 0.348 4.518 4.170 -0.000 0.000 0.287 143 I C -1.217 174.536 176.117 -0.606 0.000 1.008 143 I CA -0.516 60.523 61.300 -0.434 0.000 1.104 143 I CB 0.927 38.823 38.000 -0.172 0.000 1.264 143 I HN 0.473 nan 8.210 nan 0.000 0.438 144 F N 7.209 127.170 119.950 0.017 0.000 2.359 144 F HA 0.445 4.972 4.527 -0.000 0.000 0.369 144 F C -2.243 173.561 175.800 0.007 0.000 1.084 144 F CA -2.797 55.208 58.000 0.009 0.000 1.096 144 F CB 0.634 39.638 39.000 0.007 0.000 1.335 144 F HN 0.197 nan 8.300 nan 0.000 0.457 145 P HA 0.024 nan 4.420 nan 0.000 0.265 145 P C -0.225 177.132 177.300 0.094 0.000 1.193 145 P CA -0.021 63.127 63.100 0.080 0.000 0.765 145 P CB 0.578 32.302 31.700 0.041 0.000 0.823 146 I N 3.388 124.003 120.570 0.076 0.000 2.308 146 I HA 0.067 4.237 4.170 -0.000 0.000 0.293 146 I C 1.509 177.660 176.117 0.058 0.000 1.078 146 I CA 0.353 61.688 61.300 0.058 0.000 1.292 146 I CB -0.212 37.810 38.000 0.037 0.000 1.423 146 I HN 0.313 nan 8.210 nan 0.000 0.493 147 T N 4.424 119.006 114.554 0.048 0.000 2.852 147 T HA -0.009 4.341 4.350 -0.000 0.000 0.256 147 T C 0.707 175.428 174.700 0.036 0.000 1.038 147 T CA 0.934 63.062 62.100 0.046 0.000 1.141 147 T CB 0.289 69.178 68.868 0.036 0.000 0.869 147 T HN 0.619 nan 8.240 nan 0.000 0.439 148 E N 0.205 120.418 120.200 0.021 0.000 2.311 148 E HA 0.342 4.691 4.350 -0.000 0.000 0.281 148 E C -1.540 175.060 176.600 -0.000 0.000 0.905 148 E CA -0.391 56.015 56.400 0.010 0.000 0.778 148 E CB 1.336 31.041 29.700 0.007 0.000 1.240 148 E HN 0.197 nan 8.360 nan 0.000 0.410 149 I N 5.222 125.789 120.570 -0.006 0.000 2.352 149 I HA 0.137 4.307 4.170 -0.000 0.000 0.290 149 I C 1.197 177.304 176.117 -0.018 0.000 1.036 149 I CA -0.352 60.939 61.300 -0.015 0.000 1.336 149 I CB 0.922 38.910 38.000 -0.019 0.000 1.407 149 I HN 0.442 nan 8.210 nan 0.000 0.497 150 K N 4.765 125.152 120.400 -0.022 0.000 2.214 150 K HA 0.166 4.485 4.320 -0.000 0.000 0.201 150 K C 0.577 177.161 176.600 -0.026 0.000 1.049 150 K CA 0.678 56.952 56.287 -0.022 0.000 0.978 150 K CB 0.362 32.849 32.500 -0.022 0.000 0.842 150 K HN 0.452 nan 8.250 nan 0.000 0.474 151 K N -0.316 120.065 120.400 -0.033 0.000 2.378 151 K HA 0.314 4.634 4.320 -0.000 0.000 0.252 151 K C -0.368 176.205 176.600 -0.044 0.000 0.931 151 K CA 0.092 56.356 56.287 -0.038 0.000 0.794 151 K CB 1.841 34.316 32.500 -0.041 0.000 1.181 151 K HN 0.283 nan 8.250 nan 0.000 0.425 152 G N 3.259 112.032 108.800 -0.046 0.000 2.149 152 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.235 152 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.235 152 G C 0.454 175.332 174.900 -0.037 0.000 1.018 152 G CA 0.716 45.786 45.100 -0.051 0.000 0.728 152 G HN 0.869 nan 8.290 nan 0.000 0.508 153 E N -0.438 119.746 120.200 -0.028 0.000 2.160 153 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 153 E C 1.147 177.743 176.600 -0.007 0.000 0.991 153 E CA 1.145 57.534 56.400 -0.018 0.000 0.810 153 E CB -0.154 29.536 29.700 -0.016 0.000 0.742 153 E HN 0.396 nan 8.360 nan 0.000 0.466 154 D N 1.098 121.494 120.400 -0.006 0.000 2.378 154 D HA -0.054 4.586 4.640 -0.000 0.000 0.227 154 D C 1.919 178.252 176.300 0.055 0.000 1.012 154 D CA 0.181 54.191 54.000 0.017 0.000 0.905 154 D CB 0.003 40.808 40.800 0.008 0.000 0.895 154 D HN 0.268 nan 8.370 nan 0.000 0.532 155 L N 0.671 121.916 121.223 0.037 0.000 2.021 155 L HA -0.252 4.087 4.340 -0.000 0.000 0.215 155 L C 2.282 179.222 176.870 0.116 0.000 1.074 155 L CA 1.876 56.766 54.840 0.084 0.000 0.760 155 L CB -0.496 41.568 42.059 0.008 0.000 0.889 155 L HN -0.023 nan 8.230 nan 0.000 0.433 156 T N -1.330 113.256 114.554 0.052 0.000 2.985 156 T HA -0.007 4.343 4.350 -0.000 0.000 0.266 156 T C 1.693 176.410 174.700 0.028 0.000 1.076 156 T CA 1.019 63.135 62.100 0.028 0.000 1.135 156 T CB -0.435 68.432 68.868 -0.000 0.000 0.890 156 T HN 0.609 nan 8.240 nan 0.000 0.480 157 G N -0.038 108.791 108.800 0.048 0.000 2.422 157 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.218 157 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.218 157 G C 1.273 176.226 174.900 0.089 0.000 1.140 157 G CA 0.601 45.731 45.100 0.051 0.000 0.775 157 G HN 0.545 nan 8.290 nan 0.000 0.545 158 F N 1.122 121.064 119.950 -0.013 0.000 2.113 158 F HA 0.127 4.654 4.527 -0.000 0.000 0.297 158 F C 2.229 178.030 175.800 0.002 0.000 1.103 158 F CA 1.115 59.111 58.000 -0.007 0.000 1.248 158 F CB -0.120 38.873 39.000 -0.012 0.000 0.999 158 F HN 0.029 nan 8.300 nan 0.000 0.475 159 L N 0.142 121.259 121.223 -0.176 0.000 2.418 159 L HA 0.213 4.553 4.340 -0.000 0.000 0.218 159 L C 1.319 178.095 176.870 -0.157 0.000 1.125 159 L CA 0.115 54.814 54.840 -0.235 0.000 0.835 159 L CB -1.060 40.980 42.059 -0.031 0.000 0.953 159 L HN 0.101 nan 8.230 nan 0.000 0.454 160 A N 1.275 124.034 122.820 -0.102 0.000 2.566 160 A HA -0.033 4.287 4.320 -0.000 0.000 0.245 160 A C 0.274 177.805 177.584 -0.088 0.000 1.056 160 A CA 0.349 52.342 52.037 -0.073 0.000 0.757 160 A CB -0.161 18.811 19.000 -0.047 0.000 0.979 160 A HN 0.321 nan 8.150 nan 0.000 0.508 161 E N 1.017 121.176 120.200 -0.069 0.000 2.242 161 E HA 0.540 4.890 4.350 -0.000 0.000 0.275 161 E C -0.426 176.147 176.600 -0.044 0.000 1.002 161 E CA -0.439 55.924 56.400 -0.063 0.000 0.841 161 E CB 1.541 31.210 29.700 -0.053 0.000 1.109 161 E HN 0.625 nan 8.360 nan 0.000 0.394 162 V N 0.000 119.890 119.914 -0.040 0.000 2.409 162 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 162 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 162 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 162 V HN 0.000 nan 8.190 nan 0.000 0.556