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 3fih_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.596 174.600 -0.007 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 2 M N 0.305 119.900 119.600 -0.007 0.000 2.520 2 M HA 0.678 5.158 4.480 -0.000 0.000 0.280 2 M C -0.261 176.033 176.300 -0.010 0.000 1.232 2 M CA -0.664 54.630 55.300 -0.010 0.000 0.892 2 M CB 2.110 34.704 32.600 -0.011 0.000 1.728 2 M HN 0.183 nan 8.290 nan 0.000 0.475 3 Q N 0.274 120.067 119.800 -0.012 0.000 2.519 3 Q HA 0.156 4.496 4.340 -0.000 0.000 0.248 3 Q C -0.862 175.131 176.000 -0.013 0.000 0.804 3 Q CA 0.245 56.042 55.803 -0.010 0.000 0.979 3 Q CB 1.025 29.757 28.738 -0.010 0.000 1.282 3 Q HN 0.819 nan 8.270 nan 0.000 0.558 4 D N 0.655 121.044 120.400 -0.017 0.000 2.453 4 D HA 0.236 4.876 4.640 -0.000 0.000 0.238 4 D C -2.153 174.132 176.300 -0.024 0.000 1.088 4 D CA -2.133 51.853 54.000 -0.022 0.000 0.854 4 D CB 2.014 42.797 40.800 -0.027 0.000 1.076 4 D HN -0.010 nan 8.370 nan 0.000 0.533 5 P HA -0.059 nan 4.420 nan 0.000 0.212 5 P C 1.842 179.124 177.300 -0.030 0.000 1.180 5 P CA 0.452 63.539 63.100 -0.023 0.000 0.906 5 P CB 0.339 32.028 31.700 -0.018 0.000 0.782 6 I N -0.249 120.299 120.570 -0.036 0.000 2.236 6 I HA -0.273 3.897 4.170 -0.000 0.000 0.249 6 I C 2.192 178.278 176.117 -0.051 0.000 1.102 6 I CA 1.962 63.234 61.300 -0.046 0.000 1.365 6 I CB -2.002 35.967 38.000 -0.052 0.000 1.051 6 I HN -0.084 nan 8.210 nan 0.000 0.420 7 A N 1.154 123.945 122.820 -0.049 0.000 1.865 7 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 7 A C 2.026 179.583 177.584 -0.044 0.000 1.191 7 A CA 2.033 54.039 52.037 -0.051 0.000 0.623 7 A CB -0.792 18.181 19.000 -0.046 0.000 0.826 7 A HN 0.414 nan 8.150 nan 0.000 0.444 8 D N -0.624 119.755 120.400 -0.035 0.000 2.191 8 D HA -0.242 4.398 4.640 -0.000 0.000 0.195 8 D C 1.861 178.142 176.300 -0.031 0.000 1.003 8 D CA 1.624 55.606 54.000 -0.030 0.000 0.867 8 D CB -0.358 40.428 40.800 -0.023 0.000 0.926 8 D HN 0.510 nan 8.370 nan 0.000 0.450 9 M N 0.290 119.868 119.600 -0.036 0.000 2.126 9 M HA -0.203 4.277 4.480 -0.000 0.000 0.259 9 M C 2.459 178.731 176.300 -0.047 0.000 1.073 9 M CA 1.469 56.745 55.300 -0.040 0.000 1.103 9 M CB -0.316 32.257 32.600 -0.046 0.000 1.284 9 M HN -0.018 nan 8.290 nan 0.000 0.420 10 L N -0.536 120.653 121.223 -0.058 0.000 2.043 10 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 10 L C 2.346 179.181 176.870 -0.058 0.000 1.075 10 L CA 1.797 56.596 54.840 -0.068 0.000 0.752 10 L CB -1.103 40.909 42.059 -0.078 0.000 0.891 10 L HN 0.434 nan 8.230 nan 0.000 0.432 11 T N -1.136 113.389 114.554 -0.049 0.000 2.684 11 T HA -0.262 4.088 4.350 -0.000 0.000 0.267 11 T C 2.037 176.718 174.700 -0.032 0.000 1.036 11 T CA 1.468 63.544 62.100 -0.040 0.000 1.148 11 T CB -0.233 68.615 68.868 -0.034 0.000 0.863 11 T HN 0.256 nan 8.240 nan 0.000 0.436 12 R N -0.053 120.430 120.500 -0.029 0.000 2.240 12 R HA 0.239 4.579 4.340 -0.000 0.000 0.203 12 R C 2.201 178.490 176.300 -0.019 0.000 1.011 12 R CA 0.327 56.416 56.100 -0.019 0.000 1.007 12 R CB -0.143 30.147 30.300 -0.016 0.000 0.911 12 R HN 0.403 nan 8.270 nan 0.000 0.468 13 I N -0.205 120.346 120.570 -0.032 0.000 2.235 13 I HA -0.189 3.981 4.170 -0.000 0.000 0.241 13 I C 2.197 178.292 176.117 -0.037 0.000 1.085 13 I CA 1.147 62.424 61.300 -0.038 0.000 1.378 13 I CB -0.065 37.899 38.000 -0.060 0.000 1.076 13 I HN 0.101 nan 8.210 nan 0.000 0.415 14 R N 0.586 121.059 120.500 -0.045 0.000 2.090 14 R HA -0.086 4.254 4.340 -0.000 0.000 0.228 14 R C 2.070 178.358 176.300 -0.020 0.000 1.110 14 R CA 1.194 57.268 56.100 -0.042 0.000 0.973 14 R CB -0.323 29.948 30.300 -0.048 0.000 0.869 14 R HN 0.355 nan 8.270 nan 0.000 0.440 15 N N -0.038 118.652 118.700 -0.017 0.000 2.149 15 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 15 N C 1.664 177.174 175.510 0.000 0.000 1.019 15 N CA 1.671 54.715 53.050 -0.010 0.000 0.857 15 N CB -0.385 38.096 38.487 -0.011 0.000 0.997 15 N HN 0.360 nan 8.380 nan 0.000 0.426 16 G N 0.098 108.904 108.800 0.009 0.000 2.545 16 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.212 16 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.212 16 G C 1.286 176.226 174.900 0.067 0.000 1.144 16 G CA 0.038 45.155 45.100 0.029 0.000 0.813 16 G HN 0.258 nan 8.290 nan 0.000 0.531 17 Q N 0.707 120.554 119.800 0.078 0.000 2.045 17 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 17 Q C 2.677 178.768 176.000 0.151 0.000 0.991 17 Q CA 2.013 57.903 55.803 0.146 0.000 0.851 17 Q CB -0.382 28.376 28.738 0.034 0.000 0.911 17 Q HN 0.348 nan 8.270 nan 0.000 0.418 18 A N 0.341 123.192 122.820 0.051 0.000 2.070 18 A HA -0.010 4.310 4.320 -0.000 0.000 0.220 18 A C 2.003 179.577 177.584 -0.017 0.000 1.159 18 A CA 1.535 53.581 52.037 0.016 0.000 0.656 18 A CB -0.504 18.497 19.000 0.002 0.000 0.800 18 A HN 0.526 nan 8.150 nan 0.000 0.453 19 A N -0.846 121.963 122.820 -0.019 0.000 2.275 19 A HA 0.223 4.543 4.320 -0.000 0.000 0.212 19 A C 0.623 178.149 177.584 -0.097 0.000 1.201 19 A CA 0.059 52.070 52.037 -0.044 0.000 0.843 19 A CB -0.413 18.575 19.000 -0.021 0.000 0.873 19 A HN 0.451 nan 8.150 nan 0.000 0.492 20 N N 0.749 119.352 118.700 -0.162 0.000 2.669 20 N HA -0.141 4.599 4.740 -0.000 0.000 0.266 20 N C -0.516 174.868 175.510 -0.211 0.000 1.024 20 N CA 1.063 53.836 53.050 -0.462 0.000 0.766 20 N CB -0.683 37.423 38.487 -0.634 0.000 0.898 20 N HN 0.643 nan 8.380 nan 0.000 0.548 21 K N 0.038 120.461 120.400 0.037 0.000 2.219 21 K HA 0.286 4.606 4.320 -0.000 0.000 0.258 21 K C 1.321 178.009 176.600 0.146 0.000 1.008 21 K CA 0.330 56.656 56.287 0.066 0.000 0.928 21 K CB 0.464 33.002 32.500 0.065 0.000 0.983 21 K HN 0.299 nan 8.250 nan 0.000 0.484 22 A N 1.157 124.034 122.820 0.095 0.000 2.014 22 A HA 0.159 4.479 4.320 -0.000 0.000 0.218 22 A C 0.425 178.072 177.584 0.105 0.000 1.163 22 A CA 1.380 53.482 52.037 0.109 0.000 0.652 22 A CB -0.022 19.015 19.000 0.062 0.000 0.808 22 A HN 0.686 nan 8.150 nan 0.000 0.449 23 A N -1.443 121.427 122.820 0.083 0.000 2.596 23 A HA 0.499 4.819 4.320 -0.000 0.000 0.305 23 A C -0.670 176.943 177.584 0.048 0.000 1.032 23 A CA 0.022 52.094 52.037 0.060 0.000 0.776 23 A CB 0.009 19.038 19.000 0.048 0.000 1.253 23 A HN 1.438 nan 8.150 nan 0.000 0.402 24 V N -0.954 118.983 119.914 0.038 0.000 3.046 24 V HA 1.019 5.139 4.120 -0.000 0.000 0.316 24 V C -0.169 175.939 176.094 0.022 0.000 1.104 24 V CA -0.593 61.722 62.300 0.026 0.000 1.006 24 V CB 1.658 33.492 31.823 0.018 0.000 1.058 24 V HN 1.109 nan 8.190 nan 0.000 0.440 25 T N 4.862 119.426 114.554 0.017 0.000 2.907 25 T HA 0.904 5.254 4.350 -0.000 0.000 0.292 25 T C -0.597 174.108 174.700 0.009 0.000 1.043 25 T CA -0.546 61.563 62.100 0.017 0.000 1.003 25 T CB 1.488 70.367 68.868 0.018 0.000 1.084 25 T HN 1.258 nan 8.240 nan 0.000 0.483 26 M N 0.059 119.664 119.600 0.008 0.000 2.694 26 M HA 0.484 4.964 4.480 -0.000 0.000 0.276 26 M C -3.526 172.776 176.300 0.004 0.000 1.167 26 M CA -2.471 52.829 55.300 0.001 0.000 0.849 26 M CB 0.298 32.894 32.600 -0.006 0.000 1.705 26 M HN 0.143 nan 8.290 nan 0.000 0.504 27 P HA 0.213 nan 4.420 nan 0.000 0.264 27 P C -0.394 176.907 177.300 0.003 0.000 1.193 27 P CA 0.443 63.545 63.100 0.004 0.000 0.763 27 P CB 0.529 32.230 31.700 0.001 0.000 0.810 28 S N 2.298 118.004 115.700 0.009 0.000 2.654 28 S HA 0.709 5.179 4.470 -0.000 0.000 0.283 28 S C -0.166 174.438 174.600 0.007 0.000 1.180 28 S CA -0.270 57.935 58.200 0.009 0.000 1.021 28 S CB 0.254 63.469 63.200 0.025 0.000 1.018 28 S HN 0.512 nan 8.310 nan 0.000 0.532 29 S N 2.360 118.061 115.700 0.002 0.000 2.685 29 S HA 0.485 4.955 4.470 -0.000 0.000 0.282 29 S C 0.573 175.174 174.600 0.002 0.000 1.159 29 S CA -1.019 57.182 58.200 0.003 0.000 0.833 29 S CB 1.061 64.260 63.200 -0.002 0.000 1.151 29 S HN 0.739 nan 8.310 nan 0.000 0.485 30 K N 0.039 120.442 120.400 0.005 0.000 2.071 30 K HA -0.205 4.115 4.320 -0.000 0.000 0.217 30 K C 1.665 178.263 176.600 -0.003 0.000 1.054 30 K CA 2.021 58.313 56.287 0.007 0.000 0.937 30 K CB -0.987 31.519 32.500 0.009 0.000 0.719 30 K HN 0.411 nan 8.250 nan 0.000 0.454 31 L N 1.606 122.822 121.223 -0.013 0.000 2.046 31 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 31 L C 2.193 179.033 176.870 -0.050 0.000 1.077 31 L CA 1.668 56.492 54.840 -0.027 0.000 0.747 31 L CB -0.400 41.642 42.059 -0.027 0.000 0.896 31 L HN 0.118 nan 8.230 nan 0.000 0.432 32 K N -0.615 119.757 120.400 -0.047 0.000 2.103 32 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 32 K C 1.985 178.519 176.600 -0.110 0.000 1.048 32 K CA 1.463 57.709 56.287 -0.068 0.000 0.930 32 K CB -0.482 31.992 32.500 -0.043 0.000 0.716 32 K HN 0.177 nan 8.250 nan 0.000 0.444 33 V N 1.717 121.591 119.914 -0.067 0.000 2.220 33 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 33 V C 2.457 178.448 176.094 -0.173 0.000 1.049 33 V CA 2.150 64.410 62.300 -0.067 0.000 1.003 33 V CB -1.051 30.803 31.823 0.052 0.000 0.634 33 V HN 0.368 nan 8.190 nan 0.000 0.444 34 A N -0.319 122.452 122.820 -0.082 0.000 2.032 34 A HA -0.193 4.127 4.320 -0.000 0.000 0.221 34 A C 2.161 179.676 177.584 -0.115 0.000 1.165 34 A CA 2.157 54.150 52.037 -0.073 0.000 0.645 34 A CB -0.702 18.280 19.000 -0.030 0.000 0.807 34 A HN 0.598 nan 8.150 nan 0.000 0.453 35 I N -0.730 119.748 120.570 -0.152 0.000 2.277 35 I HA -0.148 4.022 4.170 -0.000 0.000 0.243 35 I C 2.821 178.810 176.117 -0.214 0.000 1.094 35 I CA 0.836 62.050 61.300 -0.143 0.000 1.393 35 I CB -0.410 37.520 38.000 -0.117 0.000 1.078 35 I HN 0.289 nan 8.210 nan 0.000 0.417 36 A N 1.200 123.780 122.820 -0.400 0.000 2.194 36 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 36 A C 1.874 179.158 177.584 -0.501 0.000 1.162 36 A CA 1.679 53.365 52.037 -0.586 0.000 0.674 36 A CB -0.765 17.591 19.000 -1.073 0.000 0.789 36 A HN 0.455 nan 8.150 nan 0.000 0.470 37 N N -0.029 118.480 118.700 -0.319 0.000 2.244 37 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 37 N C 1.570 177.086 175.510 0.011 0.000 1.016 37 N CA 1.588 54.620 53.050 -0.030 0.000 0.866 37 N CB -0.383 38.111 38.487 0.010 0.000 0.980 37 N HN 0.340 nan 8.380 nan 0.000 0.430 38 V N 1.364 121.272 119.914 -0.010 0.000 2.488 38 V HA -0.037 4.083 4.120 -0.000 0.000 0.246 38 V C 2.319 178.459 176.094 0.077 0.000 1.046 38 V CA 0.799 63.118 62.300 0.033 0.000 1.053 38 V CB -0.413 31.425 31.823 0.026 0.000 0.679 38 V HN 0.193 nan 8.190 nan 0.000 0.458 39 L N -0.033 121.232 121.223 0.070 0.000 2.083 39 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 39 L C 2.551 179.501 176.870 0.134 0.000 1.083 39 L CA 1.785 56.721 54.840 0.159 0.000 0.752 39 L CB -0.583 41.509 42.059 0.054 0.000 0.899 39 L HN 0.315 nan 8.230 nan 0.000 0.433 40 K N 0.255 120.708 120.400 0.087 0.000 2.044 40 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 40 K C 2.016 178.653 176.600 0.061 0.000 1.049 40 K CA 1.056 57.408 56.287 0.109 0.000 0.945 40 K CB 0.187 32.816 32.500 0.215 0.000 0.724 40 K HN 0.041 nan 8.250 nan 0.000 0.440 41 E N 1.239 121.472 120.200 0.055 0.000 2.023 41 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 41 E C 1.729 178.315 176.600 -0.024 0.000 1.003 41 E CA 1.756 58.170 56.400 0.023 0.000 0.809 41 E CB -0.081 29.637 29.700 0.030 0.000 0.755 41 E HN 0.344 nan 8.360 nan 0.000 0.449 42 E N -0.747 119.430 120.200 -0.039 0.000 2.265 42 E HA 0.005 4.355 4.350 -0.000 0.000 0.196 42 E C 0.180 176.568 176.600 -0.353 0.000 0.996 42 E CA 0.569 56.880 56.400 -0.148 0.000 0.832 42 E CB -0.061 29.571 29.700 -0.112 0.000 0.756 42 E HN 0.300 nan 8.360 nan 0.000 0.491 43 G N -0.224 108.407 108.800 -0.282 0.000 2.897 43 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.436 43 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.436 43 G C -0.172 174.443 174.900 -0.474 0.000 1.079 43 G CA -0.434 44.517 45.100 -0.247 0.000 1.090 43 G HN 0.291 nan 8.290 nan 0.000 0.480 44 F N 0.317 120.246 119.950 -0.035 0.000 2.866 44 F HA 0.248 4.775 4.527 0.000 0.000 0.400 44 F C 1.058 176.753 175.800 -0.174 0.000 0.898 44 F CA -0.002 57.910 58.000 -0.148 0.000 1.010 44 F CB 0.449 39.376 39.000 -0.121 0.000 1.168 44 F HN 0.575 nan 8.300 nan 0.000 0.575 45 I N -2.447 118.164 120.570 0.068 0.000 2.730 45 I HA 0.542 4.712 4.170 -0.000 0.000 0.298 45 I C 0.292 176.436 176.117 0.045 0.000 1.089 45 I CA -0.847 60.475 61.300 0.035 0.000 1.041 45 I CB 2.169 40.214 38.000 0.074 0.000 1.235 45 I HN -0.131 nan 8.210 nan 0.000 0.423 46 E N 2.236 122.456 120.200 0.034 0.000 2.005 46 E HA -0.100 4.250 4.350 -0.000 0.000 0.198 46 E C -0.167 176.470 176.600 0.060 0.000 1.010 46 E CA 2.012 58.434 56.400 0.037 0.000 0.825 46 E CB -0.013 29.703 29.700 0.027 0.000 0.769 46 E HN 0.836 nan 8.360 nan 0.000 0.456 47 D N -2.956 117.495 120.400 0.085 0.000 2.970 47 D HA 0.384 5.024 4.640 -0.000 0.000 0.344 47 D C -1.776 174.646 176.300 0.205 0.000 1.365 47 D CA -0.694 53.367 54.000 0.101 0.000 0.910 47 D CB 0.868 41.628 40.800 -0.067 0.000 1.445 47 D HN 0.003 nan 8.370 nan 0.000 0.532 48 F N -1.147 118.805 119.950 0.002 0.000 2.665 48 F HA 0.699 5.226 4.527 0.000 0.000 0.308 48 F C -1.560 174.242 175.800 0.003 0.000 1.112 48 F CA -1.081 56.920 58.000 0.002 0.000 0.972 48 F CB 1.374 40.375 39.000 0.002 0.000 1.295 48 F HN 0.138 nan 8.300 nan 0.000 0.440 49 K N 2.420 122.861 120.400 0.070 0.000 2.513 49 K HA 0.645 4.965 4.320 -0.000 0.000 0.251 49 K C -2.181 174.457 176.600 0.065 0.000 0.939 49 K CA -0.919 55.351 56.287 -0.028 0.000 0.793 49 K CB 1.775 34.244 32.500 -0.051 0.000 1.241 49 K HN 0.864 nan 8.250 nan 0.000 0.431 50 V N 1.956 121.905 119.914 0.058 0.000 2.328 50 V HA 0.324 4.444 4.120 -0.000 0.000 0.278 50 V C -1.087 175.027 176.094 0.033 0.000 1.021 50 V CA -0.378 61.963 62.300 0.068 0.000 0.838 50 V CB 0.983 32.860 31.823 0.090 0.000 0.999 50 V HN 0.740 nan 8.190 nan 0.000 0.447 51 E N 5.288 125.505 120.200 0.028 0.000 1.993 51 E HA 0.483 4.833 4.350 -0.000 0.000 0.271 51 E C 0.462 177.073 176.600 0.017 0.000 1.008 51 E CA 0.105 56.515 56.400 0.017 0.000 0.814 51 E CB 1.239 30.948 29.700 0.014 0.000 1.098 51 E HN 0.855 nan 8.360 nan 0.000 0.407 52 G N 3.380 112.190 108.800 0.015 0.000 2.354 52 G HA2 0.259 4.219 3.960 -0.000 0.000 0.266 52 G HA3 0.259 4.219 3.960 -0.000 0.000 0.266 52 G C -0.320 174.586 174.900 0.010 0.000 1.242 52 G CA -0.293 44.816 45.100 0.014 0.000 0.923 52 G HN 0.365 nan 8.290 nan 0.000 0.476 53 D N 0.898 121.304 120.400 0.010 0.000 4.015 53 D HA 0.107 4.747 4.640 -0.000 0.000 0.190 53 D C 1.753 178.057 176.300 0.007 0.000 1.509 53 D CA -0.036 53.969 54.000 0.007 0.000 1.262 53 D CB -0.277 40.528 40.800 0.008 0.000 1.462 53 D HN 0.279 nan 8.370 nan 0.000 0.500 54 T N -0.371 114.187 114.554 0.006 0.000 2.915 54 T HA -0.031 4.319 4.350 -0.000 0.000 0.269 54 T C 0.379 175.083 174.700 0.006 0.000 1.071 54 T CA 1.253 63.356 62.100 0.006 0.000 1.132 54 T CB -0.024 68.847 68.868 0.005 0.000 0.878 54 T HN 0.308 nan 8.240 nan 0.000 0.479 55 K N 0.204 120.608 120.400 0.008 0.000 2.546 55 K HA 0.541 4.861 4.320 -0.000 0.000 0.264 55 K C -3.469 173.138 176.600 0.012 0.000 0.937 55 K CA -2.209 54.083 56.287 0.009 0.000 0.833 55 K CB 1.352 33.857 32.500 0.007 0.000 1.378 55 K HN -0.268 nan 8.250 nan 0.000 0.432 56 P HA 0.068 nan 4.420 nan 0.000 0.266 56 P C -1.337 175.975 177.300 0.020 0.000 1.195 56 P CA 0.245 63.357 63.100 0.020 0.000 0.768 56 P CB 0.452 32.165 31.700 0.022 0.000 0.838 57 E N 1.436 121.651 120.200 0.025 0.000 2.331 57 E HA 0.518 4.868 4.350 -0.000 0.000 0.275 57 E C -1.420 175.202 176.600 0.037 0.000 0.895 57 E CA -0.787 55.628 56.400 0.024 0.000 0.753 57 E CB 1.430 31.142 29.700 0.019 0.000 1.216 57 E HN 0.148 nan 8.360 nan 0.000 0.434 58 L N 3.137 124.383 121.223 0.038 0.000 2.277 58 L HA 0.328 4.668 4.340 -0.000 0.000 0.284 58 L C -0.729 176.174 176.870 0.055 0.000 1.028 58 L CA -0.407 54.469 54.840 0.060 0.000 0.835 58 L CB 0.576 42.664 42.059 0.048 0.000 1.215 58 L HN 0.420 nan 8.230 nan 0.000 0.425 59 E N 6.969 127.207 120.200 0.064 0.000 1.998 59 E HA 0.204 4.554 4.350 -0.000 0.000 0.257 59 E C -0.772 175.875 176.600 0.078 0.000 1.038 59 E CA -0.483 55.950 56.400 0.055 0.000 0.869 59 E CB 0.440 30.165 29.700 0.041 0.000 1.135 59 E HN 0.659 nan 8.360 nan 0.000 0.430 60 L N 0.257 121.529 121.223 0.082 0.000 2.289 60 L HA 0.595 4.935 4.340 -0.000 0.000 0.285 60 L C -0.077 176.836 176.870 0.071 0.000 1.049 60 L CA -0.829 54.076 54.840 0.108 0.000 0.804 60 L CB 1.348 43.470 42.059 0.104 0.000 1.195 60 L HN 0.121 nan 8.230 nan 0.000 0.428 61 T N 1.698 116.297 114.554 0.075 0.000 2.771 61 T HA 0.517 4.867 4.350 -0.000 0.000 0.291 61 T C -0.006 174.710 174.700 0.026 0.000 0.954 61 T CA -0.657 61.475 62.100 0.053 0.000 1.045 61 T CB 1.075 69.973 68.868 0.050 0.000 0.917 61 T HN 0.557 nan 8.240 nan 0.000 0.484 62 L N 3.339 124.571 121.223 0.014 0.000 2.313 62 L HA 0.385 4.725 4.340 -0.000 0.000 0.282 62 L C 0.820 177.546 176.870 -0.240 0.000 1.092 62 L CA -0.392 54.391 54.840 -0.095 0.000 0.831 62 L CB 0.707 42.759 42.059 -0.013 0.000 1.159 62 L HN 0.608 nan 8.230 nan 0.000 0.442 63 K N 3.243 123.404 120.400 -0.399 0.000 2.110 63 K HA 0.474 4.794 4.320 -0.000 0.000 0.263 63 K C -1.597 174.482 176.600 -0.869 0.000 0.975 63 K CA -0.552 55.508 56.287 -0.379 0.000 0.895 63 K CB 1.220 33.631 32.500 -0.149 0.000 1.060 63 K HN 0.336 nan 8.250 nan 0.000 0.448 64 Y N 1.441 121.712 120.300 -0.048 0.000 2.492 64 Y HA 0.203 4.753 4.550 -0.000 0.000 0.346 64 Y C 0.411 176.293 175.900 -0.029 0.000 0.997 64 Y CA -0.934 57.102 58.100 -0.107 0.000 1.025 64 Y CB 1.194 39.630 38.460 -0.039 0.000 1.263 64 Y HN 0.505 nan 8.280 nan 0.000 0.454 65 F N 0.452 120.514 119.950 0.186 0.000 2.146 65 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 65 F C 1.123 176.989 175.800 0.110 0.000 1.096 65 F CA 1.594 59.662 58.000 0.113 0.000 1.275 65 F CB -0.110 38.947 39.000 0.095 0.000 1.008 65 F HN 0.595 nan 8.300 nan 0.000 0.480 66 Q N -2.263 117.716 119.800 0.298 0.000 2.160 66 Q HA 0.320 4.660 4.340 -0.000 0.000 0.192 66 Q C 0.433 176.515 176.000 0.136 0.000 0.637 66 Q CA 0.316 56.233 55.803 0.190 0.000 1.004 66 Q CB -0.246 28.593 28.738 0.169 0.000 1.375 66 Q HN 0.302 nan 8.270 nan 0.000 0.339 67 G N 1.263 110.142 108.800 0.132 0.000 2.148 67 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.157 67 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.157 67 G C -0.404 174.522 174.900 0.042 0.000 1.012 67 G CA 0.037 45.135 45.100 -0.004 0.000 0.677 67 G HN 0.528 nan 8.290 nan 0.000 0.506 68 K N -2.353 118.171 120.400 0.207 0.000 2.587 68 K HA 0.780 5.100 4.320 -0.000 0.000 0.276 68 K C -0.260 176.362 176.600 0.036 0.000 0.956 68 K CA -0.565 55.833 56.287 0.186 0.000 0.857 68 K CB 1.494 34.086 32.500 0.154 0.000 1.431 68 K HN 1.233 nan 8.250 nan 0.000 0.420 69 A N 0.891 123.677 122.820 -0.056 0.000 2.449 69 A HA 0.205 4.525 4.320 -0.000 0.000 0.238 69 A C 0.004 177.485 177.584 -0.172 0.000 1.009 69 A CA 0.133 51.978 52.037 -0.319 0.000 1.136 69 A CB -0.103 18.668 19.000 -0.383 0.000 1.152 69 A HN 0.731 nan 8.150 nan 0.000 0.469 70 V N -0.682 119.206 119.914 -0.043 0.000 2.681 70 V HA 0.391 4.511 4.120 -0.000 0.000 0.306 70 V C 0.174 176.243 176.094 -0.041 0.000 1.077 70 V CA 0.128 62.411 62.300 -0.029 0.000 1.224 70 V CB 0.354 32.194 31.823 0.028 0.000 0.879 70 V HN 0.262 nan 8.190 nan 0.000 0.494 71 V N 5.159 125.015 119.914 -0.096 0.000 2.769 71 V HA 0.463 4.583 4.120 -0.000 0.000 0.312 71 V C 0.771 176.840 176.094 -0.041 0.000 1.061 71 V CA -0.020 62.211 62.300 -0.115 0.000 0.931 71 V CB 1.881 33.561 31.823 -0.239 0.000 1.010 71 V HN 1.098 nan 8.190 nan 0.000 0.433 72 E N 1.346 121.544 120.200 -0.004 0.000 2.501 72 E HA 0.325 4.675 4.350 -0.000 0.000 0.201 72 E C -0.055 176.562 176.600 0.028 0.000 1.016 72 E CA -0.117 56.294 56.400 0.017 0.000 0.920 72 E CB 0.916 30.636 29.700 0.034 0.000 1.023 72 E HN 0.403 nan 8.360 nan 0.000 0.474 73 S N 0.646 116.363 115.700 0.028 0.000 2.603 73 S HA 0.561 5.031 4.470 -0.000 0.000 0.274 73 S C -1.559 173.068 174.600 0.045 0.000 1.168 73 S CA -0.674 57.575 58.200 0.082 0.000 0.963 73 S CB 1.650 64.934 63.200 0.140 0.000 1.078 73 S HN 0.296 nan 8.310 nan 0.000 0.477 74 I N 2.571 123.147 120.570 0.011 0.000 3.004 74 I HA 0.765 4.935 4.170 -0.000 0.000 0.305 74 I C -1.593 174.371 176.117 -0.256 0.000 1.312 74 I CA -0.222 61.010 61.300 -0.113 0.000 0.992 74 I CB 2.327 40.269 38.000 -0.096 0.000 1.282 74 I HN 0.690 nan 8.210 nan 0.000 0.449 75 Q N 2.486 122.037 119.800 -0.415 0.000 2.633 75 Q HA 0.614 4.954 4.340 -0.000 0.000 0.289 75 Q C -1.780 174.027 176.000 -0.321 0.000 0.940 75 Q CA -0.705 54.833 55.803 -0.442 0.000 0.785 75 Q CB 1.718 29.960 28.738 -0.827 0.000 1.467 75 Q HN 0.521 nan 8.270 nan 0.000 0.401 76 R N 1.175 121.539 120.500 -0.227 0.000 2.246 76 R HA 0.624 4.964 4.340 -0.000 0.000 0.332 76 R C -0.753 175.451 176.300 -0.160 0.000 0.974 76 R CA 0.028 56.029 56.100 -0.165 0.000 0.837 76 R CB 0.763 30.996 30.300 -0.111 0.000 1.145 76 R HN 0.578 nan 8.270 nan 0.000 0.467 77 V N 0.992 120.810 119.914 -0.160 0.000 3.204 77 V HA 0.248 4.368 4.120 -0.000 0.000 0.218 77 V C -0.082 175.947 176.094 -0.109 0.000 1.159 77 V CA 0.343 62.567 62.300 -0.127 0.000 1.282 77 V CB 0.588 32.342 31.823 -0.114 0.000 1.225 77 V HN 0.597 nan 8.190 nan 0.000 0.509 78 S N 3.019 118.643 115.700 -0.125 0.000 2.434 78 S HA 0.644 5.114 4.470 -0.000 0.000 0.318 78 S C -0.299 174.235 174.600 -0.110 0.000 1.062 78 S CA -0.570 57.544 58.200 -0.143 0.000 1.116 78 S CB 0.079 63.142 63.200 -0.230 0.000 0.977 78 S HN 0.586 nan 8.310 nan 0.000 0.480 79 R N 1.357 121.807 120.500 -0.084 0.000 2.781 79 R HA 0.572 4.912 4.340 -0.000 0.000 0.269 79 R C -3.597 172.679 176.300 -0.040 0.000 1.025 79 R CA -2.508 53.556 56.100 -0.060 0.000 0.914 79 R CB -0.146 30.118 30.300 -0.060 0.000 1.236 79 R HN 0.101 nan 8.270 nan 0.000 0.465 80 P HA -0.033 nan 4.420 nan 0.000 0.261 80 P C 0.565 177.856 177.300 -0.014 0.000 1.165 80 P CA 2.307 65.397 63.100 -0.016 0.000 0.759 80 P CB 0.375 32.066 31.700 -0.015 0.000 0.772 81 G N 2.309 111.106 108.800 -0.005 0.000 2.184 81 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.264 81 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.264 81 G C 0.065 174.962 174.900 -0.005 0.000 0.975 81 G CA 0.289 45.387 45.100 -0.003 0.000 0.642 81 G HN 0.628 nan 8.290 nan 0.000 0.536 82 L N 0.269 121.485 121.223 -0.012 0.000 2.416 82 L HA 0.435 4.775 4.340 -0.000 0.000 0.274 82 L C 0.025 176.871 176.870 -0.041 0.000 1.435 82 L CA -0.686 54.143 54.840 -0.019 0.000 0.668 82 L CB 0.248 42.291 42.059 -0.025 0.000 0.928 82 L HN 0.107 nan 8.230 nan 0.000 0.519 83 R N 2.130 122.612 120.500 -0.030 0.000 2.340 83 R HA 0.758 5.098 4.340 -0.000 0.000 0.300 83 R C -0.228 176.016 176.300 -0.094 0.000 1.069 83 R CA -0.129 55.927 56.100 -0.074 0.000 0.984 83 R CB 0.954 31.251 30.300 -0.004 0.000 1.003 83 R HN 0.674 nan 8.270 nan 0.000 0.459 84 I N -1.238 119.152 120.570 -0.300 0.000 3.279 84 I HA 0.613 4.783 4.170 -0.000 0.000 0.315 84 I C -1.406 174.329 176.117 -0.635 0.000 1.225 84 I CA -1.210 59.945 61.300 -0.242 0.000 0.947 84 I CB 2.206 40.151 38.000 -0.093 0.000 1.293 84 I HN 0.349 nan 8.210 nan 0.000 0.468 85 Y N 0.104 120.410 120.300 0.011 0.000 2.638 85 Y HA 0.717 5.267 4.550 -0.000 0.000 0.335 85 Y C -0.805 175.103 175.900 0.013 0.000 1.155 85 Y CA -0.880 57.226 58.100 0.011 0.000 1.046 85 Y CB 2.103 40.567 38.460 0.007 0.000 1.303 85 Y HN 0.394 nan 8.280 nan 0.000 0.460 86 K N 0.838 121.338 120.400 0.166 0.000 2.556 86 K HA 0.527 4.847 4.320 -0.000 0.000 0.274 86 K C -1.091 175.570 176.600 0.101 0.000 0.966 86 K CA -1.025 55.321 56.287 0.098 0.000 0.865 86 K CB 2.656 35.188 32.500 0.054 0.000 1.444 86 K HN 0.683 nan 8.250 nan 0.000 0.433 87 R N 0.838 121.378 120.500 0.066 0.000 2.602 87 R HA 0.272 4.612 4.340 -0.000 0.000 0.237 87 R C 1.395 177.719 176.300 0.040 0.000 1.219 87 R CA -0.734 55.396 56.100 0.050 0.000 1.121 87 R CB 0.451 30.772 30.300 0.036 0.000 1.408 87 R HN 0.500 nan 8.270 nan 0.000 0.559 88 K N 0.847 121.266 120.400 0.031 0.000 2.366 88 K HA -0.092 4.228 4.320 -0.000 0.000 0.198 88 K C 0.327 176.940 176.600 0.021 0.000 1.044 88 K CA 1.477 57.779 56.287 0.027 0.000 0.973 88 K CB 0.155 32.669 32.500 0.022 0.000 0.767 88 K HN 0.651 nan 8.250 nan 0.000 0.475 89 D N 0.406 120.817 120.400 0.019 0.000 2.433 89 D HA 0.005 4.645 4.640 -0.000 0.000 0.211 89 D C 0.468 176.776 176.300 0.013 0.000 1.114 89 D CA -0.077 53.931 54.000 0.014 0.000 0.837 89 D CB 0.272 41.079 40.800 0.011 0.000 0.984 89 D HN 0.101 nan 8.370 nan 0.000 0.505 90 E N 0.679 120.889 120.200 0.018 0.000 2.501 90 E HA 0.198 4.548 4.350 -0.000 0.000 0.201 90 E C 0.778 177.388 176.600 0.017 0.000 1.016 90 E CA -0.291 56.120 56.400 0.017 0.000 0.920 90 E CB 1.124 30.838 29.700 0.024 0.000 1.023 90 E HN 0.377 nan 8.360 nan 0.000 0.474 91 L N 3.483 124.717 121.223 0.019 0.000 2.499 91 L HA 0.072 4.411 4.340 -0.000 0.000 0.281 91 L C -1.800 175.075 176.870 0.009 0.000 1.234 91 L CA -1.165 53.687 54.840 0.019 0.000 0.839 91 L CB -0.319 41.753 42.059 0.021 0.000 1.104 91 L HN -0.159 nan 8.230 nan 0.000 0.500 92 P HA 0.128 nan 4.420 nan 0.000 0.280 92 P C -1.354 175.936 177.300 -0.018 0.000 1.244 92 P CA -0.461 62.627 63.100 -0.021 0.000 0.784 92 P CB 0.666 32.355 31.700 -0.018 0.000 0.913 93 K N 2.323 122.704 120.400 -0.031 0.000 2.206 93 K HA 0.287 4.607 4.320 -0.000 0.000 0.268 93 K C 0.448 177.021 176.600 -0.045 0.000 1.111 93 K CA -0.648 55.623 56.287 -0.027 0.000 0.955 93 K CB 0.471 32.956 32.500 -0.024 0.000 1.406 93 K HN 0.314 nan 8.250 nan 0.000 0.427 94 V N 0.113 120.007 119.914 -0.034 0.000 2.997 94 V HA 0.405 4.525 4.120 -0.000 0.000 0.311 94 V C 0.612 176.694 176.094 -0.020 0.000 1.066 94 V CA -1.290 60.985 62.300 -0.040 0.000 1.039 94 V CB 0.781 32.594 31.823 -0.017 0.000 1.081 94 V HN 0.575 nan 8.190 nan 0.000 0.467 95 M N 2.047 121.636 119.600 -0.018 0.000 2.233 95 M HA 0.286 4.766 4.480 -0.000 0.000 0.307 95 M C 1.356 177.665 176.300 0.014 0.000 1.026 95 M CA 1.421 56.720 55.300 -0.002 0.000 1.109 95 M CB -0.368 32.236 32.600 0.007 0.000 1.463 95 M HN 1.633 nan 8.290 nan 0.000 0.436 96 A N 0.345 123.175 122.820 0.015 0.000 3.995 96 A HA -0.134 4.186 4.320 -0.000 0.000 0.247 96 A C 1.585 179.177 177.584 0.014 0.000 0.802 96 A CA 1.561 53.610 52.037 0.021 0.000 1.413 96 A CB -2.529 16.493 19.000 0.036 0.000 1.038 96 A HN 2.171 nan 8.150 nan 0.000 0.728 97 G N -2.228 106.579 108.800 0.011 0.000 2.159 97 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.256 97 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.256 97 G C 0.580 175.486 174.900 0.011 0.000 0.977 97 G CA 0.913 46.018 45.100 0.008 0.000 0.652 97 G HN 1.611 nan 8.290 nan 0.000 0.531 98 L N -0.543 120.691 121.223 0.019 0.000 3.888 98 L HA 0.355 4.695 4.340 -0.000 0.000 0.369 98 L C 1.707 178.599 176.870 0.036 0.000 1.200 98 L CA 0.000 54.854 54.840 0.023 0.000 1.268 98 L CB 0.252 42.323 42.059 0.019 0.000 1.573 98 L HN 0.338 nan 8.230 nan 0.000 0.632 99 G N 1.409 110.234 108.800 0.042 0.000 2.699 99 G HA2 0.380 4.340 3.960 -0.000 0.000 0.246 99 G HA3 0.380 4.340 3.960 -0.000 0.000 0.246 99 G C -0.358 174.577 174.900 0.058 0.000 1.219 99 G CA -0.002 45.134 45.100 0.059 0.000 0.866 99 G HN 0.155 nan 8.290 nan 0.000 0.572 100 I N -3.164 117.450 120.570 0.073 0.000 3.002 100 I HA 0.883 5.053 4.170 -0.000 0.000 0.310 100 I C -0.200 175.958 176.117 0.068 0.000 1.087 100 I CA -1.411 59.930 61.300 0.068 0.000 1.017 100 I CB 2.619 40.668 38.000 0.082 0.000 1.226 100 I HN 0.890 nan 8.210 nan 0.000 0.443 101 A N 2.997 125.851 122.820 0.058 0.000 2.483 101 A HA 0.530 4.850 4.320 -0.000 0.000 0.298 101 A C -1.047 176.560 177.584 0.039 0.000 1.052 101 A CA -0.539 51.537 52.037 0.064 0.000 0.978 101 A CB 0.133 19.184 19.000 0.085 0.000 1.506 101 A HN 0.667 nan 8.150 nan 0.000 0.388 102 V N 1.946 121.872 119.914 0.019 0.000 2.540 102 V HA 0.328 4.448 4.120 -0.000 0.000 0.297 102 V C 0.525 176.619 176.094 -0.001 0.000 1.024 102 V CA 0.315 62.616 62.300 0.001 0.000 1.105 102 V CB 1.046 32.857 31.823 -0.020 0.000 0.938 102 V HN 1.101 nan 8.190 nan 0.000 0.482 103 V N 5.275 125.192 119.914 0.004 0.000 2.686 103 V HA 0.547 4.667 4.120 -0.000 0.000 0.306 103 V C 0.001 176.101 176.094 0.009 0.000 1.065 103 V CA -0.162 62.141 62.300 0.005 0.000 0.894 103 V CB 2.738 34.572 31.823 0.018 0.000 1.004 103 V HN 0.903 nan 8.190 nan 0.000 0.424 104 S N 4.168 119.875 115.700 0.010 0.000 2.537 104 S HA 0.481 4.951 4.470 -0.000 0.000 0.275 104 S C 0.774 175.403 174.600 0.049 0.000 1.272 104 S CA 0.041 58.257 58.200 0.026 0.000 1.050 104 S CB 1.620 64.837 63.200 0.028 0.000 0.961 104 S HN 1.015 nan 8.310 nan 0.000 0.496 105 T N 0.052 114.633 114.554 0.045 0.000 3.555 105 T HA 0.305 4.655 4.350 -0.000 0.000 0.201 105 T C 0.986 175.718 174.700 0.053 0.000 0.850 105 T CA 0.269 62.398 62.100 0.048 0.000 1.646 105 T CB -0.242 68.646 68.868 0.033 0.000 1.774 105 T HN 0.515 nan 8.240 nan 0.000 0.447 106 S N -1.049 114.673 115.700 0.037 0.000 2.775 106 S HA 0.273 4.743 4.470 -0.000 0.000 0.227 106 S C 0.310 174.922 174.600 0.020 0.000 0.845 106 S CA -0.440 57.777 58.200 0.028 0.000 1.407 106 S CB -0.054 63.158 63.200 0.021 0.000 1.259 106 S HN 0.334 nan 8.310 nan 0.000 0.612 107 K N -0.041 120.372 120.400 0.021 0.000 2.611 107 K HA 0.387 4.707 4.320 -0.000 0.000 0.209 107 K C 0.796 177.407 176.600 0.018 0.000 1.658 107 K CA 0.811 57.109 56.287 0.017 0.000 1.080 107 K CB 1.095 33.604 32.500 0.015 0.000 1.430 107 K HN 0.333 nan 8.250 nan 0.000 0.596 108 G N 0.335 109.147 108.800 0.021 0.000 2.694 108 G HA2 0.460 4.420 3.960 -0.000 0.000 0.246 108 G HA3 0.460 4.420 3.960 -0.000 0.000 0.246 108 G C -1.586 173.325 174.900 0.019 0.000 1.205 108 G CA -0.270 44.841 45.100 0.019 0.000 0.891 108 G HN -0.155 nan 8.290 nan 0.000 0.515 109 V N 0.765 120.688 119.914 0.014 0.000 2.638 109 V HA 0.745 4.865 4.120 -0.000 0.000 0.306 109 V C -0.046 176.055 176.094 0.011 0.000 1.052 109 V CA -0.277 62.029 62.300 0.010 0.000 0.885 109 V CB 1.409 33.231 31.823 -0.001 0.000 0.999 109 V HN 0.796 nan 8.190 nan 0.000 0.424 110 M N 1.565 121.173 119.600 0.013 0.000 2.708 110 M HA 0.660 5.140 4.480 -0.000 0.000 0.329 110 M C -0.373 175.937 176.300 0.016 0.000 1.515 110 M CA -0.459 54.851 55.300 0.016 0.000 1.220 110 M CB 2.266 34.877 32.600 0.019 0.000 2.193 110 M HN 0.641 nan 8.290 nan 0.000 0.707 111 T N -0.533 114.033 114.554 0.020 0.000 2.840 111 T HA 0.154 4.504 4.350 -0.000 0.000 0.317 111 T C -0.438 174.277 174.700 0.025 0.000 1.401 111 T CA -0.268 61.846 62.100 0.023 0.000 1.028 111 T CB 0.952 69.836 68.868 0.027 0.000 1.317 111 T HN 0.816 nan 8.240 nan 0.000 0.495 112 D N 2.821 123.238 120.400 0.028 0.000 2.248 112 D HA -0.255 4.385 4.640 -0.000 0.000 0.189 112 D C 1.555 177.868 176.300 0.021 0.000 1.011 112 D CA 1.535 55.550 54.000 0.025 0.000 0.868 112 D CB -0.101 40.715 40.800 0.026 0.000 0.931 112 D HN 0.375 nan 8.370 nan 0.000 0.449 113 R N 1.308 121.821 120.500 0.022 0.000 2.075 113 R HA 0.068 4.408 4.340 -0.000 0.000 0.230 113 R C 2.736 179.046 176.300 0.017 0.000 1.140 113 R CA 1.551 57.661 56.100 0.018 0.000 0.928 113 R CB -1.613 28.698 30.300 0.019 0.000 0.834 113 R HN 0.419 nan 8.270 nan 0.000 0.429 114 A N 1.583 124.413 122.820 0.018 0.000 1.849 114 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 114 A C 2.442 180.036 177.584 0.017 0.000 1.202 114 A CA 2.652 54.698 52.037 0.016 0.000 0.629 114 A CB -1.136 17.874 19.000 0.017 0.000 0.834 114 A HN 0.410 nan 8.150 nan 0.000 0.447 115 A N -0.780 122.052 122.820 0.019 0.000 2.009 115 A HA -0.267 4.053 4.320 -0.000 0.000 0.222 115 A C 2.182 179.778 177.584 0.020 0.000 1.175 115 A CA 2.130 54.179 52.037 0.021 0.000 0.651 115 A CB -0.556 18.459 19.000 0.024 0.000 0.815 115 A HN 0.604 nan 8.150 nan 0.000 0.459 116 R N -0.420 120.091 120.500 0.018 0.000 2.151 116 R HA -0.170 4.170 4.340 -0.000 0.000 0.220 116 R C 2.552 178.861 176.300 0.014 0.000 1.120 116 R CA 1.746 57.856 56.100 0.016 0.000 0.882 116 R CB -0.428 29.880 30.300 0.013 0.000 0.806 116 R HN 0.731 nan 8.270 nan 0.000 0.440 117 Q N 0.492 120.299 119.800 0.012 0.000 2.508 117 Q HA -0.058 4.282 4.340 -0.000 0.000 0.214 117 Q C 1.117 177.123 176.000 0.011 0.000 0.979 117 Q CA 1.507 57.317 55.803 0.010 0.000 0.911 117 Q CB -0.087 28.656 28.738 0.009 0.000 0.969 117 Q HN 0.409 nan 8.270 nan 0.000 0.504 118 A N 0.863 123.691 122.820 0.013 0.000 2.255 118 A HA 0.356 4.676 4.320 -0.000 0.000 0.206 118 A C 1.615 179.208 177.584 0.014 0.000 1.193 118 A CA 0.770 52.815 52.037 0.013 0.000 0.794 118 A CB -0.850 18.158 19.000 0.015 0.000 0.794 118 A HN 0.701 nan 8.150 nan 0.000 0.481 119 G N -1.770 107.039 108.800 0.014 0.000 2.162 119 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 119 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 119 G C 0.035 174.945 174.900 0.016 0.000 0.976 119 G CA 0.549 45.657 45.100 0.013 0.000 0.655 119 G HN 0.546 nan 8.290 nan 0.000 0.533 120 L N 1.119 122.354 121.223 0.021 0.000 2.342 120 L HA 0.655 4.995 4.340 -0.000 0.000 0.276 120 L C 1.171 178.061 176.870 0.034 0.000 0.997 120 L CA -0.374 54.481 54.840 0.025 0.000 0.838 120 L CB 1.528 43.602 42.059 0.025 0.000 1.224 120 L HN 0.210 nan 8.230 nan 0.000 0.416 121 G N 1.481 110.305 108.800 0.040 0.000 2.535 121 G HA2 0.758 4.718 3.960 -0.000 0.000 0.282 121 G HA3 0.758 4.718 3.960 -0.000 0.000 0.282 121 G C -0.168 174.781 174.900 0.081 0.000 1.350 121 G CA 0.142 45.276 45.100 0.056 0.000 1.039 121 G HN 0.851 nan 8.290 nan 0.000 0.509 122 G N -1.593 107.281 108.800 0.122 0.000 2.336 122 G HA2 0.436 4.396 3.960 -0.000 0.000 0.300 122 G HA3 0.436 4.396 3.960 -0.000 0.000 0.300 122 G C -0.880 174.088 174.900 0.114 0.000 1.375 122 G CA -0.268 44.933 45.100 0.168 0.000 0.885 122 G HN 0.945 nan 8.290 nan 0.000 0.599 123 E N -0.495 119.714 120.200 0.016 0.000 2.338 123 E HA 0.524 4.874 4.350 -0.000 0.000 0.272 123 E C 0.408 176.940 176.600 -0.114 0.000 1.029 123 E CA -0.725 55.532 56.400 -0.238 0.000 0.872 123 E CB 1.281 30.639 29.700 -0.569 0.000 1.015 123 E HN 0.761 nan 8.360 nan 0.000 0.417 124 I N 1.246 121.755 120.570 -0.102 0.000 2.353 124 I HA 0.264 4.434 4.170 -0.000 0.000 0.293 124 I C 0.796 176.864 176.117 -0.082 0.000 0.992 124 I CA -0.983 60.287 61.300 -0.049 0.000 1.268 124 I CB 1.045 39.051 38.000 0.011 0.000 1.387 124 I HN 0.704 nan 8.210 nan 0.000 0.478 125 I N 2.818 123.341 120.570 -0.079 0.000 3.860 125 I HA 0.309 4.479 4.170 -0.000 0.000 0.319 125 I C 0.605 176.638 176.117 -0.141 0.000 1.279 125 I CA -0.190 61.046 61.300 -0.107 0.000 1.220 125 I CB -0.116 37.830 38.000 -0.090 0.000 1.027 125 I HN 0.893 nan 8.210 nan 0.000 0.428 126 C N -0.642 118.566 119.300 -0.153 0.000 3.253 126 C HA 0.699 5.159 4.460 -0.000 0.000 0.361 126 C C -1.741 173.115 174.990 -0.223 0.000 1.498 126 C CA -1.133 57.727 59.018 -0.263 0.000 1.163 126 C CB 0.799 28.438 27.740 -0.168 0.000 1.687 126 C HN 0.466 nan 8.230 nan 0.000 0.430 127 Y N -1.529 118.750 120.300 -0.036 0.000 2.558 127 Y HA 0.808 5.358 4.550 -0.000 0.000 0.333 127 Y C -0.866 175.017 175.900 -0.028 0.000 1.125 127 Y CA -1.214 56.870 58.100 -0.027 0.000 1.039 127 Y CB 0.567 39.015 38.460 -0.021 0.000 1.331 127 Y HN 0.709 nan 8.280 nan 0.000 0.456 128 V N 1.335 121.361 119.914 0.186 0.000 3.019 128 V HA 0.950 5.070 4.120 -0.000 0.000 0.317 128 V C 0.220 176.380 176.094 0.110 0.000 1.094 128 V CA -0.599 61.763 62.300 0.104 0.000 1.000 128 V CB 1.725 33.574 31.823 0.043 0.000 1.060 128 V HN 1.151 nan 8.190 nan 0.000 0.443 129 A N 0.000 122.869 122.820 0.082 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.075 52.037 0.064 0.000 0.836 129 A CB 0.000 19.035 19.000 0.059 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486