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 2i9v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEHVAFGSED IENTLAKMDD GQLDGLAFGA IQLDGDGNIL QYNAAEGDIT DATA SEQUENCE GRDPKQVIGK NFFKDVAPCT DSPEFYGKFK EGVASGNLNT MFEYTFDQQM DATA SEQUENCE TPTKVKVHMK KALSGDSYWV FVKRV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.975 176.300 -0.541 0.000 1.140 1 M CA 0.000 55.127 55.300 -0.289 0.000 0.988 1 M CB 0.000 32.461 32.600 -0.231 0.000 1.302 2 E N 0.827 120.756 120.200 -0.451 0.000 2.115 2 E HA 0.306 4.636 4.350 -0.032 0.000 0.282 2 E C -1.492 174.859 176.600 -0.415 0.000 0.987 2 E CA -0.230 55.951 56.400 -0.364 0.000 0.797 2 E CB 0.548 30.139 29.700 -0.182 0.000 1.086 2 E HN 0.619 nan 8.360 nan 0.000 0.397 3 H N 3.291 122.349 119.070 -0.020 0.000 2.482 3 H HA 0.210 4.745 4.556 -0.035 0.000 0.231 3 H C -0.420 174.917 175.328 0.014 0.000 1.612 3 H CA -0.832 55.209 56.048 -0.011 0.000 1.279 3 H CB 0.406 30.170 29.762 0.003 0.000 1.562 3 H HN 0.206 nan 8.280 nan 0.000 0.553 4 V N 1.647 121.598 119.914 0.061 0.000 2.644 4 V HA -0.002 4.098 4.120 -0.032 0.000 0.305 4 V C 0.997 177.214 176.094 0.206 0.000 1.053 4 V CA 0.106 62.446 62.300 0.067 0.000 1.186 4 V CB -0.054 31.769 31.823 -0.000 0.000 0.895 4 V HN 0.736 nan 8.190 nan 0.000 0.490 5 A N 5.340 128.233 122.820 0.123 0.000 2.331 5 A HA 0.579 4.880 4.320 -0.032 0.000 0.283 5 A C -0.405 177.165 177.584 -0.023 0.000 1.142 5 A CA -0.519 51.590 52.037 0.120 0.000 0.812 5 A CB 0.164 19.191 19.000 0.044 0.000 1.074 5 A HN 0.752 nan 8.150 nan 0.000 0.497 6 F N 2.539 122.273 119.950 -0.360 0.000 2.608 6 F HA 0.361 4.871 4.527 -0.028 0.000 0.380 6 F C 1.442 176.990 175.800 -0.420 0.000 1.083 6 F CA 1.635 59.146 58.000 -0.815 0.000 1.266 6 F CB 0.381 38.863 39.000 -0.862 0.000 1.076 6 F HN 1.196 nan 8.300 nan 0.000 0.574 7 G N 3.392 111.724 108.800 -0.781 0.000 2.143 7 G HA2 -0.283 3.658 3.960 -0.032 0.000 0.248 7 G HA3 -0.283 3.658 3.960 -0.032 0.000 0.248 7 G C 0.308 175.069 174.900 -0.232 0.000 0.991 7 G CA 0.247 45.078 45.100 -0.447 0.000 0.689 7 G HN 1.028 nan 8.290 nan 0.000 0.522 8 S N -0.054 115.509 115.700 -0.227 0.000 2.525 8 S HA 0.316 4.767 4.470 -0.032 0.000 0.285 8 S C 1.710 176.248 174.600 -0.104 0.000 1.283 8 S CA 0.532 58.651 58.200 -0.135 0.000 1.072 8 S CB 0.817 63.942 63.200 -0.125 0.000 0.867 8 S HN 0.282 nan 8.310 nan 0.000 0.492 9 E N 2.865 123.027 120.200 -0.064 0.000 2.136 9 E HA -0.195 4.136 4.350 -0.032 0.000 0.202 9 E C 0.853 177.435 176.600 -0.030 0.000 1.019 9 E CA 1.796 58.176 56.400 -0.034 0.000 0.819 9 E CB -0.203 29.482 29.700 -0.024 0.000 0.739 9 E HN 0.930 nan 8.360 nan 0.000 0.458 10 D N -0.791 119.580 120.400 -0.048 0.000 2.615 10 D HA 0.017 4.638 4.640 -0.032 0.000 0.236 10 D C 1.608 177.857 176.300 -0.084 0.000 1.233 10 D CA -0.254 53.718 54.000 -0.047 0.000 0.829 10 D CB -0.783 39.996 40.800 -0.035 0.000 1.024 10 D HN 0.223 nan 8.370 nan 0.000 0.490 11 I N 1.131 121.620 120.570 -0.134 0.000 2.151 11 I HA -0.320 3.830 4.170 -0.032 0.000 0.243 11 I C 2.319 178.299 176.117 -0.228 0.000 1.080 11 I CA 1.718 62.878 61.300 -0.233 0.000 1.339 11 I CB 0.135 37.876 38.000 -0.432 0.000 1.039 11 I HN 0.068 nan 8.210 nan 0.000 0.409 12 E N 1.059 121.172 120.200 -0.144 0.000 2.085 12 E HA -0.303 4.028 4.350 -0.032 0.000 0.194 12 E C 1.603 178.173 176.600 -0.049 0.000 0.994 12 E CA 2.086 58.426 56.400 -0.099 0.000 0.801 12 E CB -1.032 28.708 29.700 0.066 0.000 0.743 12 E HN 0.564 nan 8.360 nan 0.000 0.453 13 N N 0.776 119.456 118.700 -0.034 0.000 2.069 13 N HA -0.114 4.607 4.740 -0.032 0.000 0.191 13 N C 1.909 177.399 175.510 -0.034 0.000 1.031 13 N CA 2.517 55.557 53.050 -0.016 0.000 0.852 13 N CB -0.821 37.655 38.487 -0.018 0.000 1.018 13 N HN 0.253 nan 8.380 nan 0.000 0.423 14 T N 1.310 115.822 114.554 -0.071 0.000 2.652 14 T HA -0.045 4.285 4.350 -0.032 0.000 0.267 14 T C 1.911 176.558 174.700 -0.087 0.000 1.039 14 T CA 0.850 62.902 62.100 -0.079 0.000 1.153 14 T CB -0.442 68.365 68.868 -0.101 0.000 0.863 14 T HN 0.136 nan 8.240 nan 0.000 0.428 15 L N 0.820 121.950 121.223 -0.156 0.000 2.127 15 L HA -0.104 4.217 4.340 -0.032 0.000 0.211 15 L C 3.049 179.927 176.870 0.012 0.000 1.089 15 L CA 1.076 55.816 54.840 -0.166 0.000 0.757 15 L CB -0.832 40.913 42.059 -0.524 0.000 0.899 15 L HN 0.269 nan 8.230 nan 0.000 0.434 16 A N 0.749 123.598 122.820 0.048 0.000 1.933 16 A HA -0.224 4.076 4.320 -0.032 0.000 0.218 16 A C 2.541 180.166 177.584 0.068 0.000 1.175 16 A CA 2.292 54.395 52.037 0.110 0.000 0.628 16 A CB -0.556 18.499 19.000 0.091 0.000 0.814 16 A HN 0.390 nan 8.150 nan 0.000 0.444 17 K N -0.566 119.851 120.400 0.028 0.000 2.444 17 K HA 0.456 4.757 4.320 -0.032 0.000 0.193 17 K C 0.791 177.398 176.600 0.012 0.000 1.024 17 K CA 0.516 56.813 56.287 0.017 0.000 1.077 17 K CB -0.711 31.790 32.500 0.001 0.000 0.833 17 K HN 0.655 nan 8.250 nan 0.000 0.517 18 M N 2.189 121.797 119.600 0.013 0.000 2.252 18 M HA 0.078 4.538 4.480 -0.032 0.000 0.329 18 M C -0.711 175.600 176.300 0.019 0.000 1.101 18 M CA 0.340 55.644 55.300 0.006 0.000 1.117 18 M CB 0.396 32.998 32.600 0.004 0.000 1.563 18 M HN 0.291 nan 8.290 nan 0.000 0.445 19 D N 0.889 121.293 120.400 0.007 0.000 2.326 19 D HA 0.121 4.742 4.640 -0.032 0.000 0.248 19 D C -0.605 175.703 176.300 0.013 0.000 1.001 19 D CA -0.436 53.571 54.000 0.011 0.000 0.961 19 D CB 0.871 41.673 40.800 0.002 0.000 1.183 19 D HN 0.565 nan 8.370 nan 0.000 0.502 20 D N -0.249 120.161 120.400 0.016 0.000 2.836 20 D HA -0.103 4.518 4.640 -0.032 0.000 0.220 20 D C 1.148 177.455 176.300 0.012 0.000 1.094 20 D CA 1.708 55.719 54.000 0.018 0.000 0.820 20 D CB 0.467 41.276 40.800 0.015 0.000 1.171 20 D HN 0.682 nan 8.370 nan 0.000 0.507 21 G N 3.841 112.652 108.800 0.017 0.000 2.320 21 G HA2 -0.393 3.547 3.960 -0.032 0.000 0.242 21 G HA3 -0.393 3.547 3.960 -0.032 0.000 0.242 21 G C 1.137 176.037 174.900 -0.000 0.000 1.033 21 G CA 0.762 45.868 45.100 0.011 0.000 0.620 21 G HN 0.610 nan 8.290 nan 0.000 0.517 22 Q N -0.451 119.345 119.800 -0.006 0.000 2.061 22 Q HA 0.010 4.330 4.340 -0.032 0.000 0.204 22 Q C 2.653 178.632 176.000 -0.036 0.000 0.984 22 Q CA 1.684 57.470 55.803 -0.028 0.000 0.846 22 Q CB -0.178 28.540 28.738 -0.032 0.000 0.902 22 Q HN 0.575 nan 8.270 nan 0.000 0.421 23 L N 1.330 122.549 121.223 -0.006 0.000 2.012 23 L HA -0.200 4.120 4.340 -0.032 0.000 0.210 23 L C 1.302 178.155 176.870 -0.028 0.000 1.073 23 L CA 1.836 56.673 54.840 -0.005 0.000 0.748 23 L CB -0.321 41.788 42.059 0.085 0.000 0.891 23 L HN 0.136 nan 8.230 nan 0.000 0.431 24 D N -0.690 119.708 120.400 -0.002 0.000 2.392 24 D HA -0.044 4.576 4.640 -0.032 0.000 0.228 24 D C 1.881 178.164 176.300 -0.028 0.000 1.003 24 D CA 1.002 54.999 54.000 -0.005 0.000 0.917 24 D CB -0.090 40.722 40.800 0.020 0.000 0.890 24 D HN 0.552 nan 8.370 nan 0.000 0.532 25 G N -0.103 108.668 108.800 -0.048 0.000 2.744 25 G HA2 0.068 4.008 3.960 -0.032 0.000 0.211 25 G HA3 0.068 4.008 3.960 -0.032 0.000 0.211 25 G C 0.820 175.672 174.900 -0.079 0.000 1.146 25 G CA -0.273 44.802 45.100 -0.041 0.000 0.787 25 G HN 0.187 nan 8.290 nan 0.000 0.534 26 L N 0.874 121.983 121.223 -0.190 0.000 2.485 26 L HA 0.249 4.569 4.340 -0.032 0.000 0.275 26 L C 1.823 178.494 176.870 -0.331 0.000 1.207 26 L CA -0.274 54.321 54.840 -0.408 0.000 0.855 26 L CB 1.014 42.614 42.059 -0.764 0.000 1.114 26 L HN 0.113 nan 8.230 nan 0.000 0.485 27 A N 3.354 126.008 122.820 -0.277 0.000 2.208 27 A HA 0.152 4.452 4.320 -0.032 0.000 0.209 27 A C 0.347 177.962 177.584 0.053 0.000 1.161 27 A CA 0.325 52.336 52.037 -0.043 0.000 0.782 27 A CB -0.434 18.612 19.000 0.077 0.000 0.816 27 A HN 0.601 nan 8.150 nan 0.000 0.477 28 F N -3.248 116.757 119.950 0.093 0.000 2.618 28 F HA 0.762 5.278 4.527 -0.018 0.000 0.332 28 F C 0.530 176.423 175.800 0.154 0.000 1.061 28 F CA -1.572 56.505 58.000 0.129 0.000 0.974 28 F CB 0.313 39.442 39.000 0.216 0.000 1.310 28 F HN -0.036 nan 8.300 nan 0.000 0.491 29 G N 0.020 109.058 108.800 0.396 0.000 2.441 29 G HA2 0.491 4.431 3.960 -0.032 0.000 0.243 29 G HA3 0.491 4.431 3.960 -0.032 0.000 0.243 29 G C -1.216 173.910 174.900 0.376 0.000 1.281 29 G CA -0.099 45.147 45.100 0.243 0.000 0.854 29 G HN 1.107 nan 8.290 nan 0.000 0.560 30 A N 2.083 125.013 122.820 0.182 0.000 2.381 30 A HA 0.719 5.019 4.320 -0.032 0.000 0.299 30 A C -0.623 177.035 177.584 0.122 0.000 1.049 30 A CA -0.541 51.687 52.037 0.318 0.000 0.715 30 A CB 1.077 20.316 19.000 0.398 0.000 1.222 30 A HN 0.662 nan 8.150 nan 0.000 0.428 31 I N 1.602 122.190 120.570 0.029 0.000 2.499 31 I HA 0.375 4.526 4.170 -0.032 0.000 0.288 31 I C -0.252 175.636 176.117 -0.381 0.000 1.048 31 I CA -0.377 60.805 61.300 -0.197 0.000 1.062 31 I CB 2.254 40.014 38.000 -0.399 0.000 1.238 31 I HN 0.773 nan 8.210 nan 0.000 0.426 32 Q N 6.549 125.988 119.800 -0.601 0.000 2.307 32 Q HA 0.708 5.028 4.340 -0.032 0.000 0.262 32 Q C -1.704 174.005 176.000 -0.484 0.000 0.961 32 Q CA -0.588 54.623 55.803 -0.986 0.000 0.882 32 Q CB 1.773 29.694 28.738 -1.362 0.000 1.264 32 Q HN 0.599 nan 8.270 nan 0.000 0.446 33 L N 2.322 123.347 121.223 -0.331 0.000 2.323 33 L HA 0.512 4.832 4.340 -0.032 0.000 0.265 33 L C -0.283 176.658 176.870 0.118 0.000 1.012 33 L CA -1.141 53.645 54.840 -0.090 0.000 0.820 33 L CB 1.713 43.729 42.059 -0.071 0.000 1.334 33 L HN 0.770 nan 8.230 nan 0.000 0.427 34 D N 0.257 120.757 120.400 0.167 0.000 2.507 34 D HA 0.175 4.796 4.640 -0.032 0.000 0.280 34 D C 1.219 177.792 176.300 0.455 0.000 1.219 34 D CA -0.106 54.040 54.000 0.244 0.000 1.085 34 D CB 0.383 41.263 40.800 0.134 0.000 1.134 34 D HN 0.536 nan 8.370 nan 0.000 0.583 35 G N -1.073 107.952 108.800 0.376 0.000 2.442 35 G HA2 -0.233 3.708 3.960 -0.032 0.000 0.219 35 G HA3 -0.233 3.708 3.960 -0.032 0.000 0.219 35 G C 0.815 175.910 174.900 0.325 0.000 1.141 35 G CA 0.785 46.074 45.100 0.315 0.000 0.763 35 G HN 0.501 nan 8.290 nan 0.000 0.554 36 D N -0.173 120.412 120.400 0.308 0.000 2.339 36 D HA 0.224 4.845 4.640 -0.032 0.000 0.217 36 D C 1.856 178.391 176.300 0.391 0.000 1.050 36 D CA 0.825 55.016 54.000 0.318 0.000 0.856 36 D CB 0.121 41.038 40.800 0.195 0.000 0.922 36 D HN 0.409 nan 8.370 nan 0.000 0.518 37 G N 1.003 110.032 108.800 0.383 0.000 2.131 37 G HA2 -0.237 3.703 3.960 -0.032 0.000 0.223 37 G HA3 -0.237 3.703 3.960 -0.032 0.000 0.223 37 G C -0.034 174.905 174.900 0.064 0.000 0.990 37 G CA -0.577 44.646 45.100 0.206 0.000 0.671 37 G HN 0.162 nan 8.290 nan 0.000 0.521 38 N N 0.470 119.220 118.700 0.083 0.000 2.497 38 N HA 0.349 5.069 4.740 -0.032 0.000 0.271 38 N C 0.822 176.320 175.510 -0.020 0.000 1.142 38 N CA -0.066 52.999 53.050 0.025 0.000 0.965 38 N CB 0.904 39.412 38.487 0.036 0.000 1.077 38 N HN 0.345 nan 8.380 nan 0.000 0.462 39 I N 3.099 123.644 120.570 -0.042 0.000 2.517 39 I HA -0.046 4.104 4.170 -0.032 0.000 0.285 39 I C 1.480 177.561 176.117 -0.060 0.000 1.106 39 I CA 0.050 61.313 61.300 -0.062 0.000 1.402 39 I CB 0.525 38.514 38.000 -0.019 0.000 1.399 39 I HN 0.376 nan 8.210 nan 0.000 0.535 40 L N 5.185 126.347 121.223 -0.101 0.000 2.425 40 L HA 0.244 4.565 4.340 -0.032 0.000 0.215 40 L C 0.608 177.431 176.870 -0.077 0.000 1.065 40 L CA 0.368 55.152 54.840 -0.094 0.000 0.842 40 L CB -0.100 41.877 42.059 -0.135 0.000 1.033 40 L HN 0.623 nan 8.230 nan 0.000 0.474 41 Q N -0.854 118.884 119.800 -0.103 0.000 2.379 41 Q HA 0.437 4.758 4.340 -0.032 0.000 0.278 41 Q C -1.969 174.079 176.000 0.080 0.000 1.068 41 Q CA -0.569 55.227 55.803 -0.011 0.000 0.816 41 Q CB 3.358 32.083 28.738 -0.021 0.000 1.387 41 Q HN -0.029 nan 8.270 nan 0.000 0.413 42 Y N 2.558 122.855 120.300 -0.005 0.000 2.323 42 Y HA 0.234 4.767 4.550 -0.029 0.000 0.322 42 Y C -1.076 174.853 175.900 0.049 0.000 1.133 42 Y CA -0.849 57.258 58.100 0.012 0.000 1.093 42 Y CB 1.029 39.479 38.460 -0.016 0.000 1.203 42 Y HN 0.784 nan 8.280 nan 0.000 0.427 43 N N 3.279 121.990 118.700 0.018 0.000 2.458 43 N HA 0.396 5.116 4.740 -0.032 0.000 0.271 43 N C 0.791 176.343 175.510 0.071 0.000 1.210 43 N CA 0.142 53.228 53.050 0.061 0.000 0.978 43 N CB 1.309 39.813 38.487 0.029 0.000 1.206 43 N HN 0.668 nan 8.380 nan 0.000 0.536 44 A N 0.629 123.491 122.820 0.070 0.000 1.908 44 A HA -0.059 4.242 4.320 -0.032 0.000 0.218 44 A C 2.198 179.817 177.584 0.058 0.000 1.181 44 A CA 2.498 54.579 52.037 0.074 0.000 0.627 44 A CB -1.487 17.542 19.000 0.048 0.000 0.818 44 A HN 0.922 nan 8.150 nan 0.000 0.445 45 A N -0.247 122.586 122.820 0.021 0.000 1.865 45 A HA -0.224 4.077 4.320 -0.032 0.000 0.217 45 A C 1.999 179.611 177.584 0.045 0.000 1.191 45 A CA 2.332 54.385 52.037 0.027 0.000 0.623 45 A CB -0.595 18.404 19.000 -0.001 0.000 0.826 45 A HN 0.573 nan 8.150 nan 0.000 0.444 46 E N -0.133 120.056 120.200 -0.018 0.000 2.077 46 E HA -0.058 4.272 4.350 -0.032 0.000 0.193 46 E C 1.981 178.623 176.600 0.069 0.000 0.989 46 E CA 1.619 57.974 56.400 -0.075 0.000 0.800 46 E CB -0.827 28.571 29.700 -0.503 0.000 0.746 46 E HN 0.416 nan 8.360 nan 0.000 0.452 47 G N 0.271 109.182 108.800 0.186 0.000 2.432 47 G HA2 -0.247 3.694 3.960 -0.032 0.000 0.219 47 G HA3 -0.247 3.694 3.960 -0.032 0.000 0.219 47 G C 1.208 176.205 174.900 0.161 0.000 1.135 47 G CA 0.979 46.261 45.100 0.303 0.000 0.767 47 G HN 0.255 nan 8.290 nan 0.000 0.550 48 D N 0.314 120.784 120.400 0.116 0.000 2.224 48 D HA 0.002 4.622 4.640 -0.032 0.000 0.205 48 D C 2.436 178.793 176.300 0.096 0.000 0.965 48 D CA 0.345 54.398 54.000 0.089 0.000 0.852 48 D CB 0.152 40.994 40.800 0.070 0.000 0.947 48 D HN 0.390 nan 8.370 nan 0.000 0.494 49 I N 0.737 121.377 120.570 0.117 0.000 2.480 49 I HA -0.150 4.000 4.170 -0.032 0.000 0.251 49 I C 2.392 178.594 176.117 0.142 0.000 1.124 49 I CA 1.193 62.575 61.300 0.137 0.000 1.444 49 I CB -0.028 38.079 38.000 0.179 0.000 1.098 49 I HN 0.016 nan 8.210 nan 0.000 0.428 50 T N -2.827 111.812 114.554 0.142 0.000 3.037 50 T HA 0.263 4.594 4.350 -0.032 0.000 0.251 50 T C 1.638 176.385 174.700 0.079 0.000 1.079 50 T CA 0.618 62.785 62.100 0.112 0.000 1.067 50 T CB 0.685 69.632 68.868 0.130 0.000 0.948 50 T HN 0.466 nan 8.240 nan 0.000 0.496 51 G N 1.647 110.498 108.800 0.084 0.000 2.199 51 G HA2 -0.230 3.711 3.960 -0.032 0.000 0.254 51 G HA3 -0.230 3.711 3.960 -0.032 0.000 0.254 51 G C 0.296 175.215 174.900 0.032 0.000 0.982 51 G CA -0.184 44.947 45.100 0.051 0.000 0.632 51 G HN 0.597 nan 8.290 nan 0.000 0.529 52 R N 1.035 121.559 120.500 0.041 0.000 2.641 52 R HA 0.319 4.640 4.340 -0.032 0.000 0.269 52 R C -0.334 175.941 176.300 -0.041 0.000 1.074 52 R CA -0.422 55.656 56.100 -0.038 0.000 1.133 52 R CB 0.475 30.700 30.300 -0.125 0.000 1.029 52 R HN 0.329 nan 8.270 nan 0.000 0.488 53 D N 2.715 123.055 120.400 -0.100 0.000 2.316 53 D HA 0.146 4.766 4.640 -0.032 0.000 0.245 53 D C -1.716 174.492 176.300 -0.154 0.000 1.171 53 D CA -2.192 51.763 54.000 -0.076 0.000 0.856 53 D CB 1.368 42.127 40.800 -0.070 0.000 1.090 53 D HN 0.074 nan 8.370 nan 0.000 0.476 54 P HA -0.115 nan 4.420 nan 0.000 0.218 54 P C 0.936 178.184 177.300 -0.086 0.000 1.148 54 P CA 1.315 64.387 63.100 -0.047 0.000 0.822 54 P CB 0.362 32.176 31.700 0.189 0.000 0.784 55 K N -0.641 119.726 120.400 -0.054 0.000 2.103 55 K HA -0.131 4.170 4.320 -0.032 0.000 0.204 55 K C 2.254 178.806 176.600 -0.081 0.000 1.052 55 K CA 0.837 57.096 56.287 -0.047 0.000 0.945 55 K CB -0.344 32.141 32.500 -0.026 0.000 0.722 55 K HN 0.095 nan 8.250 nan 0.000 0.443 56 Q N 1.269 121.004 119.800 -0.108 0.000 2.119 56 Q HA -0.107 4.213 4.340 -0.032 0.000 0.201 56 Q C 1.972 177.880 176.000 -0.153 0.000 0.972 56 Q CA 1.541 57.275 55.803 -0.115 0.000 0.847 56 Q CB 0.120 28.792 28.738 -0.109 0.000 0.903 56 Q HN 0.278 nan 8.270 nan 0.000 0.433 57 V N -1.205 118.562 119.914 -0.244 0.000 3.141 57 V HA 0.067 4.167 4.120 -0.032 0.000 0.265 57 V C 1.515 177.503 176.094 -0.176 0.000 1.126 57 V CA 0.167 62.302 62.300 -0.274 0.000 1.141 57 V CB -0.736 30.768 31.823 -0.532 0.000 0.743 57 V HN 0.072 nan 8.190 nan 0.000 0.492 58 I N 2.443 122.935 120.570 -0.131 0.000 2.752 58 I HA 0.382 4.532 4.170 -0.032 0.000 0.289 58 I C 1.625 177.705 176.117 -0.060 0.000 1.197 58 I CA 1.399 62.656 61.300 -0.072 0.000 1.432 58 I CB 0.070 38.042 38.000 -0.046 0.000 1.359 58 I HN 0.468 nan 8.210 nan 0.000 0.571 59 G N 4.588 113.361 108.800 -0.047 0.000 2.241 59 G HA2 -0.218 3.722 3.960 -0.032 0.000 0.244 59 G HA3 -0.218 3.722 3.960 -0.032 0.000 0.244 59 G C 0.381 175.258 174.900 -0.039 0.000 0.998 59 G CA -0.394 44.685 45.100 -0.036 0.000 0.621 59 G HN 0.493 nan 8.290 nan 0.000 0.519 60 K N 1.004 121.369 120.400 -0.058 0.000 2.168 60 K HA 0.268 4.568 4.320 -0.032 0.000 0.258 60 K C 0.069 176.635 176.600 -0.055 0.000 1.010 60 K CA -0.697 55.550 56.287 -0.066 0.000 0.929 60 K CB 0.553 32.994 32.500 -0.099 0.000 0.998 60 K HN 0.302 nan 8.250 nan 0.000 0.479 61 N N 1.821 120.485 118.700 -0.060 0.000 2.444 61 N HA 0.006 4.726 4.740 -0.032 0.000 0.271 61 N C 0.617 176.054 175.510 -0.121 0.000 1.069 61 N CA -0.061 52.958 53.050 -0.052 0.000 0.965 61 N CB 0.419 38.888 38.487 -0.029 0.000 1.092 61 N HN 0.403 nan 8.380 nan 0.000 0.476 62 F N 4.524 124.263 119.950 -0.351 0.000 2.102 62 F HA -0.106 4.403 4.527 -0.030 0.000 0.298 62 F C 1.137 176.532 175.800 -0.675 0.000 1.105 62 F CA 1.607 59.262 58.000 -0.574 0.000 1.239 62 F CB -0.162 38.322 39.000 -0.859 0.000 0.991 62 F HN 0.524 nan 8.300 nan 0.000 0.474 63 F N 0.107 119.778 119.950 -0.465 0.000 2.367 63 F HA -0.015 4.490 4.527 -0.036 0.000 0.298 63 F C 2.097 177.575 175.800 -0.536 0.000 1.094 63 F CA 0.800 58.388 58.000 -0.686 0.000 1.409 63 F CB -0.513 37.879 39.000 -1.013 0.000 1.064 63 F HN -0.167 nan 8.300 nan 0.000 0.528 64 K N -0.423 119.843 120.400 -0.223 0.000 2.308 64 K HA 0.084 4.384 4.320 -0.032 0.000 0.197 64 K C 0.817 177.316 176.600 -0.167 0.000 1.049 64 K CA 0.692 56.878 56.287 -0.167 0.000 0.991 64 K CB -0.028 32.415 32.500 -0.096 0.000 0.836 64 K HN 0.213 nan 8.250 nan 0.000 0.500 65 D N 0.123 120.405 120.400 -0.196 0.000 3.032 65 D HA 0.003 4.623 4.640 -0.032 0.000 0.280 65 D C 2.069 178.231 176.300 -0.230 0.000 1.381 65 D CA 0.431 54.326 54.000 -0.176 0.000 1.068 65 D CB -0.257 40.460 40.800 -0.138 0.000 1.148 65 D HN -0.238 nan 8.370 nan 0.000 0.401 66 V N 1.446 121.191 119.914 -0.281 0.000 2.261 66 V HA -0.054 4.046 4.120 -0.032 0.000 0.246 66 V C 1.482 177.300 176.094 -0.460 0.000 1.047 66 V CA 1.771 63.880 62.300 -0.319 0.000 1.015 66 V CB -0.555 31.113 31.823 -0.258 0.000 0.642 66 V HN 0.252 nan 8.190 nan 0.000 0.446 67 A N 0.629 122.976 122.820 -0.788 0.000 3.150 67 A HA 0.473 4.773 4.320 -0.032 0.000 0.328 67 A C -1.057 176.128 177.584 -0.666 0.000 1.104 67 A CA -0.987 50.505 52.037 -0.908 0.000 0.937 67 A CB 0.068 18.041 19.000 -1.711 0.000 1.073 67 A HN 0.390 nan 8.150 nan 0.000 0.497 68 P HA -0.169 nan 4.420 nan 0.000 0.219 68 P C 1.594 178.812 177.300 -0.136 0.000 1.146 68 P CA 1.615 64.573 63.100 -0.235 0.000 0.808 68 P CB -0.365 31.241 31.700 -0.156 0.000 0.779 69 C N -1.127 118.112 119.300 -0.102 0.000 2.466 69 C HA 0.074 4.514 4.460 -0.032 0.000 0.283 69 C C 2.359 177.465 174.990 0.193 0.000 1.472 69 C CA 0.994 60.058 59.018 0.076 0.000 1.765 69 C CB -2.520 25.314 27.740 0.155 0.000 1.724 69 C HN 0.347 nan 8.230 nan 0.000 0.560 70 T N -4.040 110.478 114.554 -0.059 0.000 3.086 70 T HA 0.064 4.395 4.350 -0.032 0.000 0.250 70 T C 0.423 175.188 174.700 0.108 0.000 1.074 70 T CA 0.450 62.474 62.100 -0.126 0.000 0.988 70 T CB -0.524 67.806 68.868 -0.897 0.000 0.988 70 T HN 0.473 nan 8.240 nan 0.000 0.530 71 D N 3.238 123.680 120.400 0.071 0.000 2.545 71 D HA 0.249 4.870 4.640 -0.032 0.000 0.227 71 D C -0.165 176.259 176.300 0.207 0.000 1.150 71 D CA 0.102 54.163 54.000 0.100 0.000 1.046 71 D CB -0.242 40.551 40.800 -0.012 0.000 1.098 71 D HN 0.620 nan 8.370 nan 0.000 0.502 72 S N 1.442 117.318 115.700 0.292 0.000 2.625 72 S HA 0.513 4.964 4.470 -0.032 0.000 0.271 72 S C -2.457 172.276 174.600 0.221 0.000 1.161 72 S CA -1.086 57.263 58.200 0.248 0.000 0.820 72 S CB 2.045 65.422 63.200 0.296 0.000 1.137 72 S HN -0.098 nan 8.310 nan 0.000 0.470 73 P HA 0.026 nan 4.420 nan 0.000 0.218 73 P C 0.764 178.100 177.300 0.059 0.000 1.149 73 P CA 1.154 64.293 63.100 0.065 0.000 0.817 73 P CB 0.014 31.735 31.700 0.035 0.000 0.785 74 E N -2.417 117.849 120.200 0.109 0.000 2.204 74 E HA -0.092 4.239 4.350 -0.032 0.000 0.194 74 E C 1.322 177.854 176.600 -0.113 0.000 0.989 74 E CA 0.968 57.382 56.400 0.023 0.000 0.824 74 E CB -0.460 29.339 29.700 0.166 0.000 0.756 74 E HN 0.268 nan 8.360 nan 0.000 0.477 75 F N -1.852 118.098 119.950 -0.000 0.000 2.199 75 F HA 0.102 4.615 4.527 -0.024 0.000 0.244 75 F C 1.702 177.623 175.800 0.202 0.000 1.027 75 F CA -0.311 57.709 58.000 0.035 0.000 1.207 75 F CB -0.797 38.237 39.000 0.057 0.000 1.500 75 F HN -0.100 nan 8.300 nan 0.000 0.622 76 Y N 1.481 121.999 120.300 0.363 0.000 2.151 76 Y HA -0.071 4.458 4.550 -0.034 0.000 0.284 76 Y C 2.280 178.128 175.900 -0.086 0.000 1.166 76 Y CA 1.681 59.640 58.100 -0.234 0.000 1.163 76 Y CB -1.077 37.136 38.460 -0.412 0.000 0.974 76 Y HN 0.188 nan 8.280 nan 0.000 0.511 77 G N 0.017 108.821 108.800 0.007 0.000 2.446 77 G HA2 -0.293 3.648 3.960 -0.032 0.000 0.217 77 G HA3 -0.293 3.648 3.960 -0.032 0.000 0.217 77 G C 1.801 176.650 174.900 -0.084 0.000 1.168 77 G CA 1.112 46.143 45.100 -0.115 0.000 0.771 77 G HN 0.410 nan 8.290 nan 0.000 0.551 78 K N -0.604 119.794 120.400 -0.003 0.000 2.097 78 K HA -0.032 4.268 4.320 -0.032 0.000 0.206 78 K C 2.169 178.798 176.600 0.048 0.000 1.049 78 K CA 1.067 57.354 56.287 0.000 0.000 0.933 78 K CB -0.308 32.174 32.500 -0.029 0.000 0.717 78 K HN 0.335 nan 8.250 nan 0.000 0.442 79 F N 2.637 122.586 119.950 -0.002 0.000 2.046 79 F HA -0.226 4.280 4.527 -0.036 0.000 0.297 79 F C 1.961 177.652 175.800 -0.182 0.000 1.123 79 F CA 1.657 59.654 58.000 -0.005 0.000 1.199 79 F CB -0.094 39.001 39.000 0.159 0.000 0.972 79 F HN -0.175 nan 8.300 nan 0.000 0.474 80 K N -0.021 120.220 120.400 -0.264 0.000 2.113 80 K HA -0.274 4.027 4.320 -0.032 0.000 0.208 80 K C 2.156 178.553 176.600 -0.340 0.000 1.047 80 K CA 1.919 57.966 56.287 -0.401 0.000 0.928 80 K CB -0.411 31.821 32.500 -0.446 0.000 0.716 80 K HN 0.482 nan 8.250 nan 0.000 0.446 81 E N 0.111 120.165 120.200 -0.243 0.000 2.051 81 E HA -0.154 4.176 4.350 -0.032 0.000 0.192 81 E C 2.115 178.613 176.600 -0.170 0.000 0.991 81 E CA 1.323 57.622 56.400 -0.169 0.000 0.799 81 E CB -0.145 29.489 29.700 -0.111 0.000 0.748 81 E HN 0.389 nan 8.360 nan 0.000 0.449 82 G N 0.180 108.864 108.800 -0.193 0.000 2.422 82 G HA2 -0.195 3.746 3.960 -0.032 0.000 0.218 82 G HA3 -0.195 3.746 3.960 -0.032 0.000 0.218 82 G C 1.605 176.367 174.900 -0.229 0.000 1.140 82 G CA 0.791 45.797 45.100 -0.156 0.000 0.775 82 G HN 0.227 nan 8.290 nan 0.000 0.545 83 V N 1.227 120.847 119.914 -0.490 0.000 2.379 83 V HA -0.038 4.063 4.120 -0.032 0.000 0.245 83 V C 3.196 179.169 176.094 -0.202 0.000 1.044 83 V CA 1.851 63.841 62.300 -0.517 0.000 1.036 83 V CB -0.511 30.798 31.823 -0.856 0.000 0.664 83 V HN 0.434 nan 8.190 nan 0.000 0.453 84 A N 0.229 122.935 122.820 -0.191 0.000 2.119 84 A HA -0.071 4.229 4.320 -0.032 0.000 0.217 84 A C 2.259 179.805 177.584 -0.064 0.000 1.153 84 A CA 1.527 53.499 52.037 -0.107 0.000 0.692 84 A CB -0.313 18.621 19.000 -0.111 0.000 0.799 84 A HN 0.660 nan 8.150 nan 0.000 0.458 85 S N -2.739 112.924 115.700 -0.062 0.000 2.539 85 S HA 0.404 4.854 4.470 -0.032 0.000 0.221 85 S C 1.429 176.029 174.600 0.001 0.000 0.987 85 S CA 1.022 59.205 58.200 -0.028 0.000 0.929 85 S CB -0.076 63.106 63.200 -0.029 0.000 0.832 85 S HN 1.731 nan 8.310 nan 0.000 0.492 86 G N 1.830 110.642 108.800 0.020 0.000 2.196 86 G HA2 -0.260 3.680 3.960 -0.032 0.000 0.268 86 G HA3 -0.260 3.680 3.960 -0.032 0.000 0.268 86 G C -0.183 174.757 174.900 0.067 0.000 0.975 86 G CA 0.400 45.535 45.100 0.058 0.000 0.648 86 G HN 0.590 nan 8.290 nan 0.000 0.538 87 N N -0.347 118.384 118.700 0.051 0.000 2.399 87 N HA 0.617 5.338 4.740 -0.032 0.000 0.280 87 N C -1.341 174.210 175.510 0.069 0.000 1.008 87 N CA -0.366 52.720 53.050 0.059 0.000 0.894 87 N CB 2.099 40.609 38.487 0.039 0.000 1.273 87 N HN 0.306 nan 8.380 nan 0.000 0.486 88 L N 3.134 124.423 121.223 0.110 0.000 2.541 88 L HA 0.524 4.844 4.340 -0.032 0.000 0.266 88 L C -1.460 175.505 176.870 0.157 0.000 0.966 88 L CA -0.233 54.684 54.840 0.130 0.000 0.871 88 L CB 1.176 43.335 42.059 0.167 0.000 1.232 88 L HN 0.464 nan 8.230 nan 0.000 0.408 89 N N 2.795 121.593 118.700 0.164 0.000 3.112 89 N HA 0.352 5.072 4.740 -0.032 0.000 0.231 89 N C -1.798 173.850 175.510 0.229 0.000 1.385 89 N CA 0.035 53.215 53.050 0.216 0.000 0.790 89 N CB 1.292 39.887 38.487 0.181 0.000 1.563 89 N HN 0.621 nan 8.380 nan 0.000 0.613 90 T N 1.881 116.617 114.554 0.303 0.000 2.883 90 T HA 0.684 5.015 4.350 -0.032 0.000 0.301 90 T C -1.267 173.629 174.700 0.326 0.000 1.158 90 T CA -0.340 61.925 62.100 0.276 0.000 1.007 90 T CB 1.122 70.148 68.868 0.263 0.000 1.186 90 T HN 0.305 nan 8.240 nan 0.000 0.499 91 M N 3.914 123.649 119.600 0.224 0.000 2.327 91 M HA 0.677 5.137 4.480 -0.032 0.000 0.298 91 M C -1.667 174.752 176.300 0.197 0.000 1.065 91 M CA -0.733 54.624 55.300 0.096 0.000 0.916 91 M CB 1.755 34.330 32.600 -0.041 0.000 1.630 91 M HN 0.708 nan 8.290 nan 0.000 0.442 92 F N -0.528 119.452 119.950 0.051 0.000 2.693 92 F HA 0.639 5.145 4.527 -0.035 0.000 0.309 92 F C -1.082 174.754 175.800 0.060 0.000 1.129 92 F CA -1.097 56.931 58.000 0.046 0.000 0.948 92 F CB 0.999 40.026 39.000 0.046 0.000 1.315 92 F HN 0.395 nan 8.300 nan 0.000 0.447 93 E N 0.675 121.001 120.200 0.210 0.000 2.283 93 E HA 0.435 4.765 4.350 -0.032 0.000 0.267 93 E C -1.921 174.875 176.600 0.325 0.000 1.045 93 E CA -0.735 55.733 56.400 0.113 0.000 0.884 93 E CB 2.248 31.985 29.700 0.062 0.000 1.106 93 E HN 0.697 nan 8.360 nan 0.000 0.408 94 Y N -0.556 119.759 120.300 0.025 0.000 2.624 94 Y HA 0.179 4.709 4.550 -0.034 0.000 0.334 94 Y C -1.104 174.751 175.900 -0.074 0.000 1.155 94 Y CA -0.523 57.634 58.100 0.096 0.000 1.046 94 Y CB 2.281 40.897 38.460 0.260 0.000 1.316 94 Y HN 0.317 nan 8.280 nan 0.000 0.457 95 T N 5.161 119.622 114.554 -0.156 0.000 2.772 95 T HA 0.414 4.744 4.350 -0.032 0.000 0.288 95 T C -1.195 173.652 174.700 0.245 0.000 0.994 95 T CA -0.314 61.773 62.100 -0.022 0.000 0.951 95 T CB -0.153 68.679 68.868 -0.060 0.000 0.933 95 T HN 0.231 nan 8.240 nan 0.000 0.447 96 F N 4.800 124.916 119.950 0.277 0.000 2.410 96 F HA 0.487 4.995 4.527 -0.032 0.000 0.348 96 F C 0.881 176.762 175.800 0.135 0.000 1.106 96 F CA -1.188 56.960 58.000 0.248 0.000 1.163 96 F CB 0.693 39.816 39.000 0.206 0.000 1.129 96 F HN 0.632 nan 8.300 nan 0.000 0.516 97 D N -0.701 119.886 120.400 0.311 0.000 3.103 97 D HA 0.262 4.883 4.640 -0.032 0.000 0.337 97 D C 0.250 176.605 176.300 0.093 0.000 1.356 97 D CA -0.510 53.587 54.000 0.160 0.000 0.951 97 D CB 0.790 41.662 40.800 0.120 0.000 1.438 97 D HN 0.381 nan 8.370 nan 0.000 0.562 98 Q N -1.763 118.070 119.800 0.055 0.000 2.755 98 Q HA -0.307 4.013 4.340 -0.032 0.000 0.190 98 Q C 0.170 176.166 176.000 -0.007 0.000 2.840 98 Q CA 2.260 58.075 55.803 0.019 0.000 0.265 98 Q CB -1.114 27.632 28.738 0.013 0.000 0.240 98 Q HN 0.676 nan 8.270 nan 0.000 0.447 99 Q N -0.105 119.680 119.800 -0.025 0.000 2.157 99 Q HA 0.344 4.664 4.340 -0.032 0.000 0.229 99 Q C 0.208 176.190 176.000 -0.030 0.000 0.827 99 Q CA 0.583 56.356 55.803 -0.049 0.000 1.055 99 Q CB 1.144 29.820 28.738 -0.105 0.000 1.157 99 Q HN 0.505 nan 8.270 nan 0.000 0.482 100 M N -3.450 116.155 119.600 0.009 0.000 2.956 100 M HA 0.329 4.789 4.480 -0.032 0.000 0.272 100 M C -1.292 175.045 176.300 0.062 0.000 1.132 100 M CA -0.775 54.545 55.300 0.034 0.000 0.805 100 M CB 1.114 33.741 32.600 0.045 0.000 1.639 100 M HN -0.251 nan 8.290 nan 0.000 0.520 101 T N 2.109 116.703 114.554 0.065 0.000 2.871 101 T HA 0.257 4.587 4.350 -0.032 0.000 0.296 101 T C -2.530 172.228 174.700 0.096 0.000 0.998 101 T CA -0.203 61.937 62.100 0.067 0.000 1.162 101 T CB -0.490 68.414 68.868 0.060 0.000 0.947 101 T HN 0.408 nan 8.240 nan 0.000 0.536 102 P HA 0.076 nan 4.420 nan 0.000 0.258 102 P C -0.564 176.798 177.300 0.104 0.000 1.172 102 P CA 0.397 63.558 63.100 0.101 0.000 0.762 102 P CB 0.185 31.925 31.700 0.065 0.000 0.764 103 T N 4.007 118.647 114.554 0.143 0.000 2.991 103 T HA 0.265 4.596 4.350 -0.032 0.000 0.303 103 T C -0.437 174.302 174.700 0.065 0.000 1.015 103 T CA -0.972 61.198 62.100 0.117 0.000 1.007 103 T CB 1.365 70.335 68.868 0.170 0.000 1.034 103 T HN 0.137 nan 8.240 nan 0.000 0.446 104 K N 2.466 122.877 120.400 0.018 0.000 2.276 104 K HA 0.619 4.920 4.320 -0.032 0.000 0.283 104 K C 0.002 176.565 176.600 -0.062 0.000 1.044 104 K CA -0.544 55.725 56.287 -0.030 0.000 0.944 104 K CB 1.021 33.508 32.500 -0.021 0.000 1.012 104 K HN 0.508 nan 8.250 nan 0.000 0.472 105 V N -0.618 119.217 119.914 -0.132 0.000 3.159 105 V HA 0.517 4.618 4.120 -0.032 0.000 0.308 105 V C -1.081 174.924 176.094 -0.147 0.000 1.190 105 V CA -1.207 61.003 62.300 -0.150 0.000 1.037 105 V CB 1.969 33.654 31.823 -0.230 0.000 1.060 105 V HN 0.688 nan 8.190 nan 0.000 0.437 106 K N 1.289 121.596 120.400 -0.154 0.000 2.235 106 K HA 0.782 5.083 4.320 -0.032 0.000 0.266 106 K C -1.519 175.017 176.600 -0.107 0.000 0.980 106 K CA -0.553 55.635 56.287 -0.164 0.000 0.849 106 K CB 1.892 34.255 32.500 -0.229 0.000 1.098 106 K HN 0.733 nan 8.250 nan 0.000 0.445 107 V N 3.963 123.714 119.914 -0.271 0.000 2.628 107 V HA 0.303 4.404 4.120 -0.032 0.000 0.306 107 V C -0.685 175.293 176.094 -0.194 0.000 1.045 107 V CA -0.800 61.327 62.300 -0.288 0.000 0.905 107 V CB 1.510 32.841 31.823 -0.821 0.000 0.997 107 V HN 0.828 nan 8.190 nan 0.000 0.436 108 H N 5.005 124.068 119.070 -0.012 0.000 2.906 108 H HA 0.567 5.112 4.556 -0.018 0.000 0.324 108 H C -1.145 174.247 175.328 0.106 0.000 0.973 108 H CA -0.847 55.208 56.048 0.012 0.000 1.321 108 H CB 1.265 30.951 29.762 -0.126 0.000 1.535 108 H HN 0.562 nan 8.280 nan 0.000 0.518 109 M N 4.807 124.506 119.600 0.164 0.000 2.336 109 M HA 0.316 4.776 4.480 -0.032 0.000 0.342 109 M C -0.827 175.501 176.300 0.048 0.000 1.128 109 M CA -0.347 55.019 55.300 0.109 0.000 1.016 109 M CB 1.964 34.737 32.600 0.289 0.000 1.665 109 M HN 0.504 nan 8.290 nan 0.000 0.445 110 K N 2.398 122.830 120.400 0.054 0.000 2.557 110 K HA 0.297 4.597 4.320 -0.032 0.000 0.257 110 K C -1.437 175.300 176.600 0.228 0.000 0.933 110 K CA -0.765 55.587 56.287 0.108 0.000 0.820 110 K CB 2.562 35.050 32.500 -0.021 0.000 1.330 110 K HN 0.634 nan 8.250 nan 0.000 0.432 111 K N 2.104 122.635 120.400 0.218 0.000 2.355 111 K HA 0.250 4.551 4.320 -0.032 0.000 0.270 111 K C -0.214 176.443 176.600 0.094 0.000 1.003 111 K CA 0.034 56.397 56.287 0.127 0.000 0.957 111 K CB 0.794 33.343 32.500 0.081 0.000 0.939 111 K HN 0.656 nan 8.250 nan 0.000 0.482 112 A N 3.399 126.212 122.820 -0.011 0.000 2.386 112 A HA 0.044 4.345 4.320 -0.032 0.000 0.246 112 A C 1.004 178.628 177.584 0.065 0.000 1.089 112 A CA -0.372 51.749 52.037 0.140 0.000 0.790 112 A CB 0.211 19.234 19.000 0.038 0.000 1.042 112 A HN 0.887 nan 8.150 nan 0.000 0.497 113 L N 1.366 122.654 121.223 0.108 0.000 1.924 113 L HA -0.083 4.238 4.340 -0.032 0.000 0.222 113 L C 1.184 178.067 176.870 0.020 0.000 1.081 113 L CA 2.741 57.615 54.840 0.057 0.000 0.780 113 L CB -0.806 41.291 42.059 0.063 0.000 0.891 113 L HN 0.658 nan 8.230 nan 0.000 0.434 114 S N -1.726 113.984 115.700 0.017 0.000 2.759 114 S HA 0.739 5.189 4.470 -0.032 0.000 0.310 114 S C 0.010 174.592 174.600 -0.031 0.000 1.123 114 S CA -0.486 57.711 58.200 -0.006 0.000 0.959 114 S CB 0.913 64.116 63.200 0.005 0.000 1.172 114 S HN 1.045 nan 8.310 nan 0.000 0.539 115 G N 1.564 110.342 108.800 -0.036 0.000 2.642 115 G HA2 -0.171 3.769 3.960 -0.032 0.000 0.231 115 G HA3 -0.171 3.769 3.960 -0.032 0.000 0.231 115 G C -0.717 174.124 174.900 -0.099 0.000 1.338 115 G CA 0.257 45.325 45.100 -0.053 0.000 0.883 115 G HN 0.912 nan 8.290 nan 0.000 0.570 116 D N -0.646 119.689 120.400 -0.109 0.000 2.538 116 D HA 0.421 5.041 4.640 -0.032 0.000 0.231 116 D C 1.079 177.222 176.300 -0.262 0.000 1.229 116 D CA 0.737 54.656 54.000 -0.135 0.000 0.828 116 D CB -0.027 40.767 40.800 -0.009 0.000 1.035 116 D HN 0.912 nan 8.370 nan 0.000 0.495 117 S N -0.737 114.739 115.700 -0.374 0.000 2.722 117 S HA 0.715 5.166 4.470 -0.032 0.000 0.292 117 S C -0.764 173.367 174.600 -0.782 0.000 1.135 117 S CA -0.663 57.297 58.200 -0.400 0.000 1.003 117 S CB 0.974 64.003 63.200 -0.284 0.000 1.067 117 S HN 0.119 nan 8.310 nan 0.000 0.546 118 Y N -1.620 118.612 120.300 -0.113 0.000 2.524 118 Y HA 0.570 5.098 4.550 -0.037 0.000 0.347 118 Y C -1.098 174.643 175.900 -0.265 0.000 1.005 118 Y CA -1.015 57.066 58.100 -0.032 0.000 1.025 118 Y CB 1.216 39.819 38.460 0.238 0.000 1.275 118 Y HN 0.775 nan 8.280 nan 0.000 0.460 119 W N 1.366 122.646 121.300 -0.035 0.000 2.551 119 W HA 0.756 5.399 4.660 -0.029 0.000 0.330 119 W C -1.193 174.979 176.519 -0.579 0.000 1.063 119 W CA -0.857 56.230 57.345 -0.429 0.000 1.222 119 W CB 1.776 30.796 29.460 -0.733 0.000 1.349 119 W HN 0.134 nan 8.180 nan 0.000 0.536 120 V N 4.428 124.094 119.914 -0.413 0.000 2.409 120 V HA 0.374 4.475 4.120 -0.032 0.000 0.290 120 V C -0.912 174.996 176.094 -0.311 0.000 1.017 120 V CA -0.948 61.175 62.300 -0.293 0.000 0.841 120 V CB 0.341 32.026 31.823 -0.230 0.000 1.003 120 V HN 0.233 nan 8.190 nan 0.000 0.426 121 F N 4.161 124.215 119.950 0.173 0.000 2.436 121 F HA 0.754 5.261 4.527 -0.032 0.000 0.340 121 F C 0.119 176.153 175.800 0.390 0.000 1.113 121 F CA -0.875 57.286 58.000 0.268 0.000 1.022 121 F CB 1.839 40.855 39.000 0.027 0.000 1.128 121 F HN 0.164 nan 8.300 nan 0.000 0.466 122 V N 3.130 123.410 119.914 0.610 0.000 2.789 122 V HA 0.676 4.777 4.120 -0.032 0.000 0.311 122 V C -0.839 175.454 176.094 0.332 0.000 1.073 122 V CA -1.217 61.342 62.300 0.431 0.000 0.921 122 V CB 2.334 34.409 31.823 0.419 0.000 1.009 122 V HN 0.773 nan 8.190 nan 0.000 0.426 123 K N 2.570 123.028 120.400 0.095 0.000 2.542 123 K HA 0.664 4.965 4.320 -0.032 0.000 0.259 123 K C -1.068 175.497 176.600 -0.060 0.000 0.932 123 K CA -1.089 55.192 56.287 -0.010 0.000 0.820 123 K CB 2.302 34.663 32.500 -0.232 0.000 1.345 123 K HN 0.469 nan 8.250 nan 0.000 0.432 124 R N 1.038 121.530 120.500 -0.013 0.000 2.643 124 R HA 0.278 4.598 4.340 -0.032 0.000 0.270 124 R C 0.469 176.727 176.300 -0.070 0.000 1.061 124 R CA -0.436 55.653 56.100 -0.019 0.000 1.107 124 R CB 0.765 31.076 30.300 0.018 0.000 0.999 124 R HN 0.593 nan 8.270 nan 0.000 0.460 125 V N 0.000 119.876 119.914 -0.064 0.000 2.409 125 V HA 0.000 4.101 4.120 -0.032 0.000 0.244 125 V CA 0.000 62.256 62.300 -0.074 0.000 1.235 125 V CB 0.000 31.773 31.823 -0.084 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556