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 2jd9_1_A DATA FIRST_RESID 7 DATA SEQUENCE TAQIVAVTAS GYDSEKGHVP ANIADGDVKT RWAASGESWV QLELDKEQSI DATA SEQUENCE ENILIVPFKP TERKLKFSIF YSNDGKNWQP LAEGLETSSA DKNGEKLTFT DATA SEQUENCE PVTAKYIKLD TFGTDVNNWS AINEIAINSA AALPSRAIK 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.702 174.700 0.003 0.000 1.109 7 T CA 0.000 62.102 62.100 0.003 0.000 1.349 7 T CB 0.000 68.873 68.868 0.009 0.000 0.612 8 A N 0.950 123.774 122.820 0.007 0.000 2.498 8 A HA 0.530 4.844 4.320 -0.010 0.000 0.239 8 A C 0.452 178.039 177.584 0.005 0.000 1.068 8 A CA 0.002 52.042 52.037 0.006 0.000 0.766 8 A CB -0.088 18.919 19.000 0.012 0.000 1.003 8 A HN 0.937 nan 8.150 nan 0.000 0.497 9 Q N 1.672 121.471 119.800 -0.002 0.000 2.307 9 Q HA 0.446 4.780 4.340 -0.010 0.000 0.259 9 Q C -0.800 175.196 176.000 -0.007 0.000 0.998 9 Q CA 0.337 56.138 55.803 -0.004 0.000 0.923 9 Q CB 0.108 28.841 28.738 -0.008 0.000 1.196 9 Q HN 0.550 nan 8.270 nan 0.000 0.416 10 I N 5.160 125.730 120.570 -0.000 0.000 2.396 10 I HA 0.033 4.197 4.170 -0.010 0.000 0.289 10 I C 1.038 177.152 176.117 -0.004 0.000 1.056 10 I CA -0.314 60.986 61.300 -0.000 0.000 1.365 10 I CB 0.966 38.971 38.000 0.009 0.000 1.407 10 I HN 0.676 nan 8.210 nan 0.000 0.509 11 V N 3.019 122.927 119.914 -0.009 0.000 3.565 11 V HA 0.564 4.678 4.120 -0.010 0.000 0.260 11 V C 0.637 176.735 176.094 0.006 0.000 1.231 11 V CA 0.357 62.654 62.300 -0.006 0.000 1.100 11 V CB 0.023 31.837 31.823 -0.014 0.000 0.807 11 V HN 0.731 nan 8.190 nan 0.000 0.454 12 A N -0.297 122.533 122.820 0.017 0.000 2.540 12 A HA 0.778 5.092 4.320 -0.010 0.000 0.297 12 A C -1.235 176.375 177.584 0.043 0.000 1.056 12 A CA -0.353 51.705 52.037 0.034 0.000 0.700 12 A CB 2.020 21.058 19.000 0.063 0.000 1.280 12 A HN 0.376 nan 8.150 nan 0.000 0.398 13 V N 1.760 121.684 119.914 0.018 0.000 2.604 13 V HA 0.855 4.970 4.120 -0.010 0.000 0.305 13 V C 0.233 176.323 176.094 -0.007 0.000 1.043 13 V CA 0.052 62.347 62.300 -0.008 0.000 0.888 13 V CB 2.045 33.823 31.823 -0.074 0.000 0.995 13 V HN 1.312 nan 8.190 nan 0.000 0.429 14 T N 0.930 115.502 114.554 0.029 0.000 2.901 14 T HA 0.964 5.308 4.350 -0.010 0.000 0.293 14 T C -0.584 174.057 174.700 -0.100 0.000 1.084 14 T CA -0.508 61.617 62.100 0.043 0.000 1.008 14 T CB 2.311 71.317 68.868 0.229 0.000 1.170 14 T HN 1.340 nan 8.240 nan 0.000 0.509 15 A N 0.584 123.192 122.820 -0.354 0.000 2.587 15 A HA 0.725 5.039 4.320 -0.010 0.000 0.293 15 A C 1.089 177.930 177.584 -1.239 0.000 1.087 15 A CA -0.194 51.307 52.037 -0.894 0.000 0.692 15 A CB 1.051 19.715 19.000 -0.560 0.000 1.291 15 A HN 1.461 nan 8.150 nan 0.000 0.407 16 S N 0.167 114.738 115.700 -1.881 0.000 2.387 16 S HA 0.309 4.773 4.470 -0.010 0.000 0.230 16 S C 1.041 175.447 174.600 -0.323 0.000 1.035 16 S CA 1.413 58.961 58.200 -1.087 0.000 1.014 16 S CB -0.323 62.321 63.200 -0.927 0.000 0.836 16 S HN 2.399 nan 8.310 nan 0.000 0.466 17 G N -0.551 108.179 108.800 -0.116 0.000 2.441 17 G HA2 0.546 4.500 3.960 -0.010 0.000 0.294 17 G HA3 0.546 4.500 3.960 -0.010 0.000 0.294 17 G C -1.659 173.463 174.900 0.370 0.000 1.393 17 G CA -0.540 44.613 45.100 0.088 0.000 0.796 17 G HN 0.824 nan 8.290 nan 0.000 0.494 18 Y N -1.692 118.673 120.300 0.108 0.000 2.677 18 Y HA 0.688 5.231 4.550 -0.012 0.000 0.334 18 Y C -1.420 174.539 175.900 0.098 0.000 1.196 18 Y CA -1.402 56.781 58.100 0.139 0.000 1.059 18 Y CB 1.581 40.198 38.460 0.261 0.000 1.315 18 Y HN 0.498 nan 8.280 nan 0.000 0.455 19 D N 1.646 122.120 120.400 0.124 0.000 2.416 19 D HA 0.133 4.767 4.640 -0.010 0.000 0.240 19 D C 0.890 177.176 176.300 -0.023 0.000 1.250 19 D CA 0.701 54.734 54.000 0.056 0.000 0.967 19 D CB 0.895 41.736 40.800 0.069 0.000 1.059 19 D HN 0.708 nan 8.370 nan 0.000 0.512 20 S N 2.552 118.118 115.700 -0.223 0.000 2.436 20 S HA -0.100 4.364 4.470 -0.010 0.000 0.228 20 S C 1.504 176.074 174.600 -0.049 0.000 1.014 20 S CA 0.355 58.481 58.200 -0.123 0.000 0.950 20 S CB -0.074 62.950 63.200 -0.293 0.000 0.784 20 S HN 0.519 nan 8.310 nan 0.000 0.504 21 E N 1.067 121.217 120.200 -0.083 0.000 2.106 21 E HA -0.020 4.324 4.350 -0.010 0.000 0.192 21 E C 1.471 177.996 176.600 -0.125 0.000 0.984 21 E CA 0.803 57.155 56.400 -0.080 0.000 0.806 21 E CB 0.046 29.707 29.700 -0.065 0.000 0.750 21 E HN 0.264 nan 8.360 nan 0.000 0.458 22 K N -0.730 119.538 120.400 -0.219 0.000 2.358 22 K HA 0.110 4.424 4.320 -0.010 0.000 0.197 22 K C 0.721 177.021 176.600 -0.499 0.000 1.025 22 K CA 0.563 56.609 56.287 -0.402 0.000 1.104 22 K CB 1.109 33.242 32.500 -0.611 0.000 0.855 22 K HN 0.233 nan 8.250 nan 0.000 0.531 23 G N 2.576 111.226 108.800 -0.249 0.000 2.221 23 G HA2 -0.229 3.725 3.960 -0.010 0.000 0.265 23 G HA3 -0.229 3.725 3.960 -0.010 0.000 0.265 23 G C -0.324 174.515 174.900 -0.102 0.000 1.041 23 G CA -0.015 45.022 45.100 -0.105 0.000 0.807 23 G HN 0.380 nan 8.290 nan 0.000 0.502 24 H N 0.057 119.167 119.070 0.067 0.000 2.799 24 H HA 0.334 4.884 4.556 -0.011 0.000 0.225 24 H C 1.303 176.740 175.328 0.182 0.000 1.904 24 H CA 0.329 56.394 56.048 0.028 0.000 1.344 24 H CB -0.460 29.227 29.762 -0.124 0.000 1.744 24 H HN 0.625 nan 8.280 nan 0.000 0.542 25 V N 0.012 120.050 119.914 0.207 0.000 2.924 25 V HA 0.109 4.224 4.120 -0.010 0.000 0.305 25 V C -1.584 174.596 176.094 0.144 0.000 1.073 25 V CA -1.536 60.770 62.300 0.009 0.000 1.098 25 V CB 1.167 32.878 31.823 -0.187 0.000 1.000 25 V HN 0.135 nan 8.190 nan 0.000 0.484 26 P HA -0.139 nan 4.420 nan 0.000 0.215 26 P C 1.631 178.863 177.300 -0.113 0.000 1.157 26 P CA 2.511 65.505 63.100 -0.176 0.000 0.874 26 P CB -0.039 31.468 31.700 -0.322 0.000 0.790 27 A N -0.646 122.121 122.820 -0.088 0.000 2.076 27 A HA -0.245 4.069 4.320 -0.010 0.000 0.220 27 A C 1.940 179.519 177.584 -0.008 0.000 1.160 27 A CA 1.704 53.711 52.037 -0.051 0.000 0.653 27 A CB -1.789 17.181 19.000 -0.050 0.000 0.801 27 A HN 0.273 nan 8.150 nan 0.000 0.455 28 N N -0.558 118.160 118.700 0.030 0.000 2.348 28 N HA -0.108 4.626 4.740 -0.010 0.000 0.185 28 N C 1.474 177.021 175.510 0.063 0.000 1.019 28 N CA 0.987 54.073 53.050 0.061 0.000 0.880 28 N CB -0.257 38.293 38.487 0.104 0.000 0.965 28 N HN 0.581 nan 8.380 nan 0.000 0.437 29 I N 0.136 120.740 120.570 0.057 0.000 2.761 29 I HA -0.094 4.070 4.170 -0.010 0.000 0.261 29 I C 1.374 177.506 176.117 0.024 0.000 1.198 29 I CA 0.443 61.773 61.300 0.050 0.000 1.482 29 I CB 0.150 38.159 38.000 0.015 0.000 1.100 29 I HN 0.105 nan 8.210 nan 0.000 0.445 30 A N -0.257 122.569 122.820 0.011 0.000 2.503 30 A HA 0.067 4.381 4.320 -0.010 0.000 0.263 30 A C 0.987 178.577 177.584 0.010 0.000 1.258 30 A CA 0.114 52.156 52.037 0.008 0.000 0.936 30 A CB -0.236 18.763 19.000 -0.002 0.000 1.070 30 A HN 0.467 nan 8.150 nan 0.000 0.522 31 D N -1.438 118.971 120.400 0.015 0.000 2.328 31 D HA 0.219 4.853 4.640 -0.010 0.000 0.221 31 D C 1.199 177.508 176.300 0.015 0.000 1.072 31 D CA 0.548 54.556 54.000 0.014 0.000 0.850 31 D CB -0.565 40.244 40.800 0.015 0.000 0.922 31 D HN 0.558 nan 8.370 nan 0.000 0.516 32 G N 0.455 109.265 108.800 0.018 0.000 2.180 32 G HA2 -0.305 3.649 3.960 -0.010 0.000 0.263 32 G HA3 -0.305 3.649 3.960 -0.010 0.000 0.263 32 G C -0.216 174.695 174.900 0.020 0.000 0.989 32 G CA 0.465 45.575 45.100 0.017 0.000 0.692 32 G HN 0.577 nan 8.290 nan 0.000 0.526 33 D N 0.116 120.530 120.400 0.024 0.000 2.441 33 D HA 0.454 5.088 4.640 -0.010 0.000 0.231 33 D C 1.750 178.070 176.300 0.034 0.000 1.073 33 D CA 0.010 54.026 54.000 0.026 0.000 0.850 33 D CB 1.273 42.089 40.800 0.025 0.000 1.062 33 D HN 0.422 nan 8.370 nan 0.000 0.524 34 V N 2.299 122.234 119.914 0.035 0.000 3.026 34 V HA -0.089 4.025 4.120 -0.010 0.000 0.265 34 V C 1.686 177.814 176.094 0.058 0.000 1.121 34 V CA 1.049 63.376 62.300 0.045 0.000 1.142 34 V CB -0.591 31.255 31.823 0.039 0.000 0.730 34 V HN 0.360 nan 8.190 nan 0.000 0.503 35 K N 1.324 121.754 120.400 0.049 0.000 2.365 35 K HA 0.083 4.397 4.320 -0.010 0.000 0.197 35 K C 1.077 177.707 176.600 0.051 0.000 1.042 35 K CA 0.972 57.292 56.287 0.055 0.000 0.987 35 K CB 0.050 32.575 32.500 0.043 0.000 0.779 35 K HN 0.782 nan 8.250 nan 0.000 0.484 36 T N 0.006 114.586 114.554 0.044 0.000 2.944 36 T HA 0.506 4.850 4.350 -0.010 0.000 0.284 36 T C -0.291 174.424 174.700 0.024 0.000 1.010 36 T CA -1.043 61.084 62.100 0.045 0.000 1.025 36 T CB 1.669 70.569 68.868 0.052 0.000 1.079 36 T HN 0.208 nan 8.240 nan 0.000 0.516 37 R N 0.080 120.585 120.500 0.008 0.000 2.680 37 R HA 0.503 4.837 4.340 -0.010 0.000 0.269 37 R C -1.950 174.389 176.300 0.064 0.000 1.026 37 R CA -1.155 54.919 56.100 -0.043 0.000 0.889 37 R CB 0.874 30.985 30.300 -0.315 0.000 1.241 37 R HN 0.718 nan 8.270 nan 0.000 0.463 38 W N 2.590 123.847 121.300 -0.072 0.000 2.315 38 W HA 0.645 5.296 4.660 -0.014 0.000 0.316 38 W C -1.304 175.179 176.519 -0.060 0.000 1.211 38 W CA 0.009 57.341 57.345 -0.022 0.000 1.201 38 W CB 1.360 30.810 29.460 -0.017 0.000 1.184 38 W HN 0.845 nan 8.180 nan 0.000 0.544 39 A N 4.363 126.722 122.820 -0.769 0.000 2.486 39 A HA 0.950 5.264 4.320 -0.010 0.000 0.300 39 A C -1.552 175.656 177.584 -0.628 0.000 1.048 39 A CA -0.365 51.198 52.037 -0.791 0.000 0.696 39 A CB 1.228 19.903 19.000 -0.542 0.000 1.278 39 A HN 1.436 nan 8.150 nan 0.000 0.405 40 A N 0.751 123.269 122.820 -0.503 0.000 2.606 40 A HA 0.877 5.191 4.320 -0.010 0.000 0.293 40 A C -0.250 177.117 177.584 -0.361 0.000 1.082 40 A CA 0.102 51.994 52.037 -0.242 0.000 0.685 40 A CB 1.194 20.013 19.000 -0.301 0.000 1.284 40 A HN 2.091 nan 8.150 nan 0.000 0.408 41 S N 0.261 115.537 115.700 -0.706 0.000 2.549 41 S HA 0.887 5.352 4.470 -0.010 0.000 0.297 41 S C 0.550 174.873 174.600 -0.461 0.000 1.115 41 S CA 0.127 57.760 58.200 -0.945 0.000 1.059 41 S CB 1.128 63.421 63.200 -1.512 0.000 1.046 41 S HN 2.791 nan 8.310 nan 0.000 0.506 42 G N 1.608 110.205 108.800 -0.338 0.000 2.632 42 G HA2 -0.150 3.804 3.960 -0.010 0.000 0.224 42 G HA3 -0.150 3.804 3.960 -0.010 0.000 0.224 42 G C -0.950 173.910 174.900 -0.066 0.000 1.341 42 G CA -0.644 44.358 45.100 -0.162 0.000 0.880 42 G HN 0.908 nan 8.290 nan 0.000 0.566 43 E N 0.540 120.750 120.200 0.018 0.000 2.257 43 E HA 0.513 4.858 4.350 -0.010 0.000 0.278 43 E C -0.026 176.592 176.600 0.030 0.000 1.049 43 E CA 0.325 56.773 56.400 0.080 0.000 0.876 43 E CB 0.989 30.808 29.700 0.198 0.000 1.035 43 E HN 0.468 nan 8.360 nan 0.000 0.419 44 S N 2.813 118.512 115.700 -0.002 0.000 2.704 44 S HA 0.655 5.119 4.470 -0.010 0.000 0.296 44 S C -1.344 173.343 174.600 0.145 0.000 1.138 44 S CA -0.954 57.268 58.200 0.036 0.000 0.875 44 S CB 1.391 64.623 63.200 0.054 0.000 1.151 44 S HN 0.560 nan 8.310 nan 0.000 0.500 45 W N -0.128 121.250 121.300 0.129 0.000 3.213 45 W HA 0.805 5.458 4.660 -0.010 0.000 0.318 45 W C -2.196 174.222 176.519 -0.168 0.000 1.248 45 W CA -0.831 56.507 57.345 -0.011 0.000 1.187 45 W CB 0.670 30.049 29.460 -0.135 0.000 1.403 45 W HN 0.571 nan 8.180 nan 0.000 0.556 46 V N 2.074 121.943 119.914 -0.075 0.000 2.709 46 V HA 0.491 4.605 4.120 -0.010 0.000 0.308 46 V C -1.111 174.996 176.094 0.021 0.000 1.062 46 V CA -0.425 61.641 62.300 -0.391 0.000 0.901 46 V CB 2.053 33.167 31.823 -1.182 0.000 1.003 46 V HN 0.694 nan 8.190 nan 0.000 0.425 47 Q N 5.332 125.206 119.800 0.123 0.000 2.356 47 Q HA 0.653 4.987 4.340 -0.010 0.000 0.270 47 Q C -2.138 173.954 176.000 0.154 0.000 1.058 47 Q CA -0.736 55.178 55.803 0.186 0.000 0.802 47 Q CB 2.211 31.104 28.738 0.258 0.000 1.303 47 Q HN 0.806 nan 8.270 nan 0.000 0.444 48 L N 2.954 124.284 121.223 0.180 0.000 2.322 48 L HA 0.541 4.875 4.340 -0.010 0.000 0.281 48 L C -0.477 176.506 176.870 0.188 0.000 1.014 48 L CA -0.631 54.291 54.840 0.136 0.000 0.815 48 L CB 1.931 44.049 42.059 0.099 0.000 1.247 48 L HN 0.696 nan 8.230 nan 0.000 0.421 49 E N 3.915 124.181 120.200 0.110 0.000 2.145 49 E HA 0.478 4.822 4.350 -0.010 0.000 0.270 49 E C -1.141 175.403 176.600 -0.093 0.000 0.906 49 E CA -0.644 55.727 56.400 -0.049 0.000 0.761 49 E CB 1.409 31.110 29.700 0.001 0.000 1.116 49 E HN 0.495 nan 8.360 nan 0.000 0.408 50 L N 3.488 124.611 121.223 -0.167 0.000 2.439 50 L HA 0.115 4.449 4.340 -0.010 0.000 0.261 50 L C 1.594 178.393 176.870 -0.117 0.000 1.153 50 L CA -0.665 54.113 54.840 -0.103 0.000 0.808 50 L CB 0.629 42.640 42.059 -0.080 0.000 1.126 50 L HN 0.761 nan 8.230 nan 0.000 0.460 51 D N 1.017 121.377 120.400 -0.067 0.000 2.158 51 D HA -0.179 4.455 4.640 -0.010 0.000 0.197 51 D C 0.171 176.432 176.300 -0.064 0.000 0.995 51 D CA 1.522 55.489 54.000 -0.055 0.000 0.846 51 D CB 0.002 40.783 40.800 -0.032 0.000 0.941 51 D HN 0.644 nan 8.370 nan 0.000 0.456 52 K N -1.157 119.202 120.400 -0.068 0.000 2.556 52 K HA 0.351 4.665 4.320 -0.010 0.000 0.274 52 K C -0.895 175.666 176.600 -0.066 0.000 0.966 52 K CA -0.973 55.277 56.287 -0.062 0.000 0.865 52 K CB 1.799 34.278 32.500 -0.035 0.000 1.444 52 K HN -0.121 nan 8.250 nan 0.000 0.433 53 E N 1.853 122.020 120.200 -0.057 0.000 2.465 53 E HA -0.079 4.265 4.350 -0.010 0.000 0.260 53 E C -0.961 175.631 176.600 -0.013 0.000 0.980 53 E CA 0.633 57.014 56.400 -0.031 0.000 0.927 53 E CB 0.512 30.204 29.700 -0.013 0.000 0.934 53 E HN 0.568 nan 8.360 nan 0.000 0.459 54 Q N 1.636 121.436 119.800 0.000 0.000 2.687 54 Q HA 0.263 4.597 4.340 -0.010 0.000 0.295 54 Q C -1.229 174.779 176.000 0.013 0.000 0.920 54 Q CA -0.986 54.820 55.803 0.004 0.000 0.766 54 Q CB 0.929 29.665 28.738 -0.003 0.000 1.467 54 Q HN 0.346 nan 8.270 nan 0.000 0.415 55 S N 0.906 116.611 115.700 0.008 0.000 2.533 55 S HA 0.339 4.803 4.470 -0.010 0.000 0.282 55 S C -0.183 174.426 174.600 0.016 0.000 1.304 55 S CA -0.245 57.959 58.200 0.008 0.000 1.063 55 S CB -0.071 63.128 63.200 -0.002 0.000 0.881 55 S HN 0.375 nan 8.310 nan 0.000 0.493 56 I N 4.490 125.084 120.570 0.039 0.000 2.474 56 I HA 0.366 4.530 4.170 -0.010 0.000 0.294 56 I C 0.855 177.015 176.117 0.072 0.000 1.005 56 I CA -0.380 60.974 61.300 0.090 0.000 1.113 56 I CB 1.605 39.716 38.000 0.186 0.000 1.289 56 I HN 0.922 nan 8.210 nan 0.000 0.436 57 E N 3.392 123.492 120.200 -0.167 0.000 2.603 57 E HA 0.124 4.468 4.350 -0.010 0.000 0.224 57 E C -0.308 175.604 176.600 -1.147 0.000 0.896 57 E CA -0.284 55.765 56.400 -0.586 0.000 1.224 57 E CB 0.648 30.162 29.700 -0.310 0.000 1.206 57 E HN 0.688 nan 8.360 nan 0.000 0.576 58 N N 1.205 119.492 118.700 -0.688 0.000 2.708 58 N HA 0.398 5.132 4.740 -0.010 0.000 0.257 58 N C -1.329 174.197 175.510 0.026 0.000 1.373 58 N CA -0.985 51.776 53.050 -0.482 0.000 0.843 58 N CB 2.029 40.362 38.487 -0.256 0.000 1.503 58 N HN 0.224 nan 8.380 nan 0.000 0.504 59 I N -0.667 120.021 120.570 0.197 0.000 2.686 59 I HA 0.663 4.827 4.170 -0.010 0.000 0.295 59 I C -1.804 174.390 176.117 0.128 0.000 1.114 59 I CA -1.276 60.137 61.300 0.188 0.000 1.038 59 I CB 1.787 39.940 38.000 0.255 0.000 1.238 59 I HN 0.625 nan 8.210 nan 0.000 0.420 60 L N 7.940 129.214 121.223 0.084 0.000 2.289 60 L HA 0.657 4.991 4.340 -0.010 0.000 0.285 60 L C -1.262 175.639 176.870 0.053 0.000 1.049 60 L CA -0.133 54.742 54.840 0.060 0.000 0.804 60 L CB 1.342 43.425 42.059 0.038 0.000 1.195 60 L HN 0.715 nan 8.230 nan 0.000 0.428 61 I N 5.220 125.813 120.570 0.039 0.000 2.466 61 I HA 0.504 4.668 4.170 -0.010 0.000 0.289 61 I C -1.329 174.790 176.117 0.003 0.000 1.026 61 I CA -0.643 60.656 61.300 -0.001 0.000 1.078 61 I CB 1.917 39.873 38.000 -0.072 0.000 1.249 61 I HN 0.395 nan 8.210 nan 0.000 0.429 62 V N 9.316 129.236 119.914 0.010 0.000 2.266 62 V HA 0.393 4.507 4.120 -0.010 0.000 0.271 62 V C -2.224 173.890 176.094 0.033 0.000 1.032 62 V CA -1.492 60.822 62.300 0.022 0.000 0.806 62 V CB 0.638 32.480 31.823 0.033 0.000 1.052 62 V HN 0.597 nan 8.190 nan 0.000 0.449 63 P HA 0.191 nan 4.420 nan 0.000 0.274 63 P C -0.447 176.914 177.300 0.101 0.000 1.237 63 P CA -0.489 62.638 63.100 0.046 0.000 0.793 63 P CB 0.680 32.386 31.700 0.010 0.000 0.977 64 F N 2.928 122.849 119.950 -0.048 0.000 2.538 64 F HA 0.112 4.633 4.527 -0.010 0.000 0.371 64 F C 1.025 176.797 175.800 -0.047 0.000 1.087 64 F CA 0.025 57.987 58.000 -0.063 0.000 1.250 64 F CB -0.177 38.757 39.000 -0.109 0.000 1.110 64 F HN 0.379 nan 8.300 nan 0.000 0.570 65 K N 5.380 125.382 120.400 -0.664 0.000 3.490 65 K HA -0.161 4.154 4.320 -0.010 0.000 0.273 65 K C -2.107 174.355 176.600 -0.229 0.000 0.916 65 K CA 0.511 56.480 56.287 -0.531 0.000 0.718 65 K CB -0.911 31.140 32.500 -0.749 0.000 1.477 65 K HN 0.502 nan 8.250 nan 0.000 0.452 66 P HA -0.200 nan 4.420 nan 0.000 0.221 66 P C 1.198 178.472 177.300 -0.043 0.000 1.150 66 P CA 1.581 64.649 63.100 -0.053 0.000 0.800 66 P CB 0.020 31.705 31.700 -0.026 0.000 0.787 67 T N -3.538 110.979 114.554 -0.062 0.000 3.088 67 T HA 0.067 4.411 4.350 -0.010 0.000 0.259 67 T C 1.476 176.150 174.700 -0.044 0.000 1.122 67 T CA 0.534 62.608 62.100 -0.043 0.000 1.095 67 T CB -0.468 68.375 68.868 -0.042 0.000 0.930 67 T HN 0.233 nan 8.240 nan 0.000 0.508 68 E N 0.507 120.667 120.200 -0.067 0.000 2.413 68 E HA 0.219 4.563 4.350 -0.010 0.000 0.203 68 E C 0.374 176.957 176.600 -0.029 0.000 0.957 68 E CA -0.012 56.355 56.400 -0.054 0.000 0.950 68 E CB 0.605 30.254 29.700 -0.084 0.000 0.957 68 E HN 0.391 nan 8.360 nan 0.000 0.497 69 R N 1.441 121.924 120.500 -0.028 0.000 2.538 69 R HA 0.317 4.651 4.340 -0.010 0.000 0.292 69 R C -0.857 175.464 176.300 0.035 0.000 1.008 69 R CA -0.550 55.557 56.100 0.012 0.000 0.896 69 R CB 1.927 32.237 30.300 0.017 0.000 1.187 69 R HN -0.148 nan 8.270 nan 0.000 0.440 70 K N 3.393 123.830 120.400 0.061 0.000 2.234 70 K HA 0.222 4.536 4.320 -0.010 0.000 0.277 70 K C -0.425 176.253 176.600 0.130 0.000 1.038 70 K CA -0.903 55.439 56.287 0.092 0.000 0.888 70 K CB 1.612 34.168 32.500 0.092 0.000 1.091 70 K HN 0.214 nan 8.250 nan 0.000 0.467 71 L N 4.484 125.798 121.223 0.152 0.000 2.331 71 L HA 0.086 4.420 4.340 -0.010 0.000 0.278 71 L C -0.152 176.937 176.870 0.364 0.000 1.106 71 L CA 0.097 55.057 54.840 0.201 0.000 0.824 71 L CB 0.378 42.498 42.059 0.102 0.000 1.142 71 L HN 0.423 nan 8.230 nan 0.000 0.443 72 K N 5.895 126.516 120.400 0.367 0.000 2.156 72 K HA 0.594 4.908 4.320 -0.010 0.000 0.271 72 K C -0.891 176.096 176.600 0.645 0.000 0.995 72 K CA -0.300 56.264 56.287 0.462 0.000 0.890 72 K CB 1.423 34.141 32.500 0.362 0.000 1.073 72 K HN 0.633 nan 8.250 nan 0.000 0.454 73 F N -2.418 117.725 119.950 0.321 0.000 2.770 73 F HA 0.509 5.029 4.527 -0.012 0.000 0.313 73 F C -1.489 174.463 175.800 0.253 0.000 1.154 73 F CA -0.932 57.205 58.000 0.229 0.000 0.923 73 F CB 1.376 40.437 39.000 0.101 0.000 1.301 73 F HN 0.354 nan 8.300 nan 0.000 0.449 74 S N 1.446 117.227 115.700 0.136 0.000 2.568 74 S HA 0.804 5.268 4.470 -0.010 0.000 0.293 74 S C -1.044 173.504 174.600 -0.085 0.000 1.089 74 S CA -0.768 57.372 58.200 -0.100 0.000 0.945 74 S CB 1.916 65.181 63.200 0.110 0.000 1.077 74 S HN 0.587 nan 8.310 nan 0.000 0.485 75 I N 2.378 122.735 120.570 -0.354 0.000 2.406 75 I HA 0.529 4.693 4.170 -0.010 0.000 0.290 75 I C -1.315 174.497 176.117 -0.508 0.000 0.999 75 I CA -0.405 60.779 61.300 -0.193 0.000 1.124 75 I CB 1.127 39.092 38.000 -0.058 0.000 1.289 75 I HN 0.452 nan 8.210 nan 0.000 0.441 76 F N 5.070 125.067 119.950 0.079 0.000 2.579 76 F HA 0.637 5.171 4.527 0.012 0.000 0.324 76 F C -0.411 175.638 175.800 0.416 0.000 1.058 76 F CA -0.838 57.266 58.000 0.173 0.000 0.944 76 F CB 1.783 40.815 39.000 0.053 0.000 1.245 76 F HN 0.364 nan 8.300 nan 0.000 0.477 77 Y N -0.825 119.815 120.300 0.566 0.000 2.553 77 Y HA 0.817 5.365 4.550 -0.004 0.000 0.347 77 Y C -0.828 175.232 175.900 0.267 0.000 1.019 77 Y CA -1.198 57.160 58.100 0.431 0.000 1.032 77 Y CB 1.931 40.500 38.460 0.181 0.000 1.284 77 Y HN 0.591 nan 8.280 nan 0.000 0.466 78 S N 0.773 116.528 115.700 0.092 0.000 2.565 78 S HA 0.395 4.859 4.470 -0.010 0.000 0.269 78 S C -0.965 173.640 174.600 0.008 0.000 1.153 78 S CA -0.820 57.199 58.200 -0.302 0.000 0.835 78 S CB 1.248 63.721 63.200 -1.212 0.000 1.122 78 S HN 0.806 nan 8.310 nan 0.000 0.462 79 N N 1.463 120.140 118.700 -0.039 0.000 2.254 79 N HA 0.104 4.839 4.740 -0.010 0.000 0.190 79 N C 0.181 175.740 175.510 0.082 0.000 1.107 79 N CA 0.632 53.720 53.050 0.063 0.000 0.869 79 N CB 0.273 38.778 38.487 0.029 0.000 0.983 79 N HN 0.781 nan 8.380 nan 0.000 0.487 80 D N -1.735 118.598 120.400 -0.111 0.000 2.500 80 D HA 0.168 4.802 4.640 -0.010 0.000 0.218 80 D C 1.205 177.249 176.300 -0.426 0.000 1.140 80 D CA 0.465 54.372 54.000 -0.156 0.000 0.830 80 D CB -0.067 40.629 40.800 -0.175 0.000 1.055 80 D HN 0.057 nan 8.370 nan 0.000 0.512 81 G N 0.826 109.113 108.800 -0.855 0.000 2.184 81 G HA2 -0.370 3.584 3.960 -0.010 0.000 0.264 81 G HA3 -0.370 3.584 3.960 -0.010 0.000 0.264 81 G C 1.021 175.539 174.900 -0.637 0.000 0.975 81 G CA 0.762 45.201 45.100 -1.100 0.000 0.642 81 G HN 0.476 nan 8.290 nan 0.000 0.536 82 K N -0.960 119.053 120.400 -0.645 0.000 2.462 82 K HA 0.145 4.460 4.320 -0.010 0.000 0.201 82 K C 0.225 176.551 176.600 -0.455 0.000 1.268 82 K CA -0.111 55.950 56.287 -0.377 0.000 0.933 82 K CB 0.490 32.841 32.500 -0.247 0.000 1.162 82 K HN 0.236 nan 8.250 nan 0.000 0.527 83 N N 0.277 118.569 118.700 -0.680 0.000 2.372 83 N HA 0.214 4.948 4.740 -0.010 0.000 0.285 83 N C -1.525 173.561 175.510 -0.707 0.000 1.008 83 N CA -0.265 52.496 53.050 -0.481 0.000 0.880 83 N CB 1.250 39.557 38.487 -0.299 0.000 1.239 83 N HN -0.007 nan 8.380 nan 0.000 0.484 84 W N 0.851 122.027 121.300 -0.206 0.000 2.736 84 W HA 0.412 5.057 4.660 -0.026 0.000 0.335 84 W C 0.118 176.538 176.519 -0.166 0.000 1.059 84 W CA -0.602 56.618 57.345 -0.208 0.000 1.226 84 W CB 1.578 30.860 29.460 -0.297 0.000 1.416 84 W HN 0.148 nan 8.180 nan 0.000 0.505 85 Q N 3.910 123.678 119.800 -0.054 0.000 2.342 85 Q HA 0.397 4.731 4.340 -0.010 0.000 0.267 85 Q C -2.322 173.763 176.000 0.141 0.000 1.038 85 Q CA -2.107 53.640 55.803 -0.093 0.000 0.832 85 Q CB 2.661 31.099 28.738 -0.501 0.000 1.323 85 Q HN 0.040 nan 8.270 nan 0.000 0.448 86 P HA 0.077 nan 4.420 nan 0.000 0.281 86 P C -0.080 177.213 177.300 -0.011 0.000 1.252 86 P CA 0.012 63.039 63.100 -0.122 0.000 0.778 86 P CB 1.101 32.705 31.700 -0.160 0.000 0.895 87 L N 1.977 123.137 121.223 -0.104 0.000 2.131 87 L HA 0.194 4.528 4.340 -0.010 0.000 0.206 87 L C 1.171 177.912 176.870 -0.214 0.000 1.087 87 L CA 1.127 55.848 54.840 -0.198 0.000 0.767 87 L CB -0.203 41.575 42.059 -0.468 0.000 0.917 87 L HN 0.490 nan 8.230 nan 0.000 0.441 88 A N -0.558 122.090 122.820 -0.287 0.000 2.594 88 A HA 0.570 4.884 4.320 -0.010 0.000 0.296 88 A C -1.276 176.109 177.584 -0.332 0.000 1.056 88 A CA -0.636 51.254 52.037 -0.244 0.000 0.693 88 A CB 1.164 20.051 19.000 -0.188 0.000 1.278 88 A HN 0.047 nan 8.150 nan 0.000 0.408 89 E N -0.148 119.912 120.200 -0.234 0.000 2.256 89 E HA 0.563 4.907 4.350 -0.010 0.000 0.267 89 E C 0.483 176.992 176.600 -0.151 0.000 0.892 89 E CA -0.385 55.901 56.400 -0.190 0.000 0.775 89 E CB 1.812 31.457 29.700 -0.091 0.000 1.207 89 E HN 2.048 nan 8.360 nan 0.000 0.420 90 G N 2.180 110.911 108.800 -0.115 0.000 2.246 90 G HA2 -0.270 3.684 3.960 -0.010 0.000 0.273 90 G HA3 -0.270 3.684 3.960 -0.010 0.000 0.273 90 G C 0.039 174.854 174.900 -0.142 0.000 1.055 90 G CA 0.124 45.162 45.100 -0.103 0.000 0.851 90 G HN 0.293 nan 8.290 nan 0.000 0.500 91 L N -0.838 120.204 121.223 -0.301 0.000 2.466 91 L HA 0.621 4.955 4.340 -0.010 0.000 0.257 91 L C 0.820 177.615 176.870 -0.125 0.000 1.189 91 L CA -0.277 54.361 54.840 -0.336 0.000 0.813 91 L CB 0.682 42.290 42.059 -0.752 0.000 1.118 91 L HN 0.279 nan 8.230 nan 0.000 0.471 92 E N -0.514 119.720 120.200 0.057 0.000 2.317 92 E HA 0.313 4.657 4.350 -0.010 0.000 0.270 92 E C -0.926 175.863 176.600 0.315 0.000 0.885 92 E CA -0.705 55.835 56.400 0.233 0.000 0.760 92 E CB 2.196 31.981 29.700 0.142 0.000 1.227 92 E HN 0.646 nan 8.360 nan 0.000 0.434 93 T N -0.946 113.824 114.554 0.359 0.000 2.828 93 T HA 0.178 4.522 4.350 -0.010 0.000 0.290 93 T C 0.541 175.326 174.700 0.142 0.000 1.019 93 T CA -0.798 61.450 62.100 0.246 0.000 1.031 93 T CB 1.383 70.334 68.868 0.138 0.000 1.001 93 T HN 0.278 nan 8.240 nan 0.000 0.531 94 S N 0.125 115.888 115.700 0.105 0.000 2.523 94 S HA 0.288 4.752 4.470 -0.010 0.000 0.275 94 S C 1.307 175.935 174.600 0.048 0.000 1.281 94 S CA -0.331 57.912 58.200 0.071 0.000 1.050 94 S CB 0.282 63.519 63.200 0.061 0.000 0.937 94 S HN 0.865 nan 8.310 nan 0.000 0.492 95 S N 3.960 119.682 115.700 0.037 0.000 2.528 95 S HA 0.174 4.638 4.470 -0.010 0.000 0.219 95 S C 1.612 176.218 174.600 0.010 0.000 0.985 95 S CA 0.212 58.423 58.200 0.018 0.000 0.914 95 S CB -0.134 63.075 63.200 0.015 0.000 0.776 95 S HN 0.865 nan 8.310 nan 0.000 0.526 96 A N 1.360 124.190 122.820 0.017 0.000 2.169 96 A HA 0.164 4.478 4.320 -0.010 0.000 0.212 96 A C 0.274 177.864 177.584 0.010 0.000 1.153 96 A CA 0.309 52.353 52.037 0.012 0.000 0.756 96 A CB -0.087 18.922 19.000 0.016 0.000 0.813 96 A HN 0.402 nan 8.150 nan 0.000 0.471 97 D N -0.253 120.155 120.400 0.013 0.000 2.412 97 D HA 0.252 4.886 4.640 -0.010 0.000 0.224 97 D C 0.535 176.837 176.300 0.004 0.000 1.093 97 D CA -0.175 53.832 54.000 0.012 0.000 0.850 97 D CB 1.570 42.384 40.800 0.023 0.000 1.046 97 D HN 0.145 nan 8.370 nan 0.000 0.507 98 K N 1.237 121.636 120.400 -0.002 0.000 2.103 98 K HA -0.087 4.227 4.320 -0.010 0.000 0.207 98 K C 0.845 177.439 176.600 -0.009 0.000 1.048 98 K CA 1.123 57.404 56.287 -0.011 0.000 0.930 98 K CB 0.342 32.836 32.500 -0.011 0.000 0.716 98 K HN 0.179 nan 8.250 nan 0.000 0.444 99 N N -1.524 117.177 118.700 0.001 0.000 2.082 99 N HA 0.132 4.866 4.740 -0.010 0.000 0.228 99 N C -0.485 175.033 175.510 0.012 0.000 1.341 99 N CA 0.769 53.822 53.050 0.005 0.000 0.873 99 N CB 1.932 40.422 38.487 0.006 0.000 1.137 99 N HN 0.260 nan 8.380 nan 0.000 0.505 100 G N 1.265 110.074 108.800 0.014 0.000 2.462 100 G HA2 -0.046 3.908 3.960 -0.010 0.000 0.685 100 G HA3 -0.046 3.908 3.960 -0.010 0.000 0.685 100 G C -1.612 173.305 174.900 0.027 0.000 1.295 100 G CA -0.818 44.294 45.100 0.021 0.000 0.941 100 G HN 0.189 nan 8.290 nan 0.000 0.554 101 E N -0.715 119.507 120.200 0.037 0.000 2.413 101 E HA 0.690 5.034 4.350 -0.010 0.000 0.277 101 E C -0.978 175.656 176.600 0.056 0.000 0.958 101 E CA -1.202 55.227 56.400 0.047 0.000 0.779 101 E CB 2.307 32.046 29.700 0.065 0.000 1.278 101 E HN 0.467 nan 8.360 nan 0.000 0.456 102 K N 1.332 121.763 120.400 0.051 0.000 2.164 102 K HA 0.503 4.818 4.320 -0.010 0.000 0.258 102 K C -0.868 175.779 176.600 0.078 0.000 0.951 102 K CA -0.682 55.638 56.287 0.055 0.000 0.844 102 K CB 1.319 33.830 32.500 0.020 0.000 1.099 102 K HN 0.382 nan 8.250 nan 0.000 0.435 103 L N 2.433 123.728 121.223 0.120 0.000 2.313 103 L HA 0.379 4.713 4.340 -0.010 0.000 0.283 103 L C 0.268 177.207 176.870 0.116 0.000 1.013 103 L CA -0.757 54.187 54.840 0.172 0.000 0.816 103 L CB 1.727 43.958 42.059 0.286 0.000 1.236 103 L HN 0.742 nan 8.230 nan 0.000 0.419 104 T N -0.484 114.097 114.554 0.044 0.000 2.940 104 T HA 0.861 5.205 4.350 -0.010 0.000 0.288 104 T C -0.567 174.121 174.700 -0.020 0.000 1.033 104 T CA -0.597 61.387 62.100 -0.194 0.000 1.033 104 T CB 1.850 70.628 68.868 -0.150 0.000 1.079 104 T HN 0.377 nan 8.240 nan 0.000 0.496 105 F N -2.420 117.525 119.950 -0.009 0.000 2.773 105 F HA 0.598 5.122 4.527 -0.006 0.000 0.314 105 F C -0.396 175.387 175.800 -0.029 0.000 1.160 105 F CA -1.474 56.515 58.000 -0.018 0.000 0.920 105 F CB 0.377 39.361 39.000 -0.026 0.000 1.323 105 F HN 0.511 nan 8.300 nan 0.000 0.457 106 T N 3.054 117.738 114.554 0.218 0.000 2.831 106 T HA 0.225 4.569 4.350 -0.010 0.000 0.291 106 T C -2.435 172.362 174.700 0.161 0.000 0.981 106 T CA -0.270 61.901 62.100 0.119 0.000 1.174 106 T CB -0.114 68.810 68.868 0.093 0.000 0.929 106 T HN 0.274 nan 8.240 nan 0.000 0.532 107 P HA 0.181 nan 4.420 nan 0.000 0.265 107 P C -0.571 176.752 177.300 0.037 0.000 1.187 107 P CA -0.266 62.868 63.100 0.056 0.000 0.766 107 P CB 0.400 32.096 31.700 -0.007 0.000 0.820 108 V N -0.459 119.451 119.914 -0.006 0.000 3.130 108 V HA 0.656 4.770 4.120 -0.010 0.000 0.310 108 V C -0.424 175.621 176.094 -0.082 0.000 1.158 108 V CA -0.689 61.531 62.300 -0.133 0.000 1.029 108 V CB 1.996 33.479 31.823 -0.567 0.000 1.057 108 V HN 0.336 nan 8.190 nan 0.000 0.436 109 T N 2.365 116.908 114.554 -0.019 0.000 2.806 109 T HA 0.833 5.177 4.350 -0.010 0.000 0.290 109 T C -0.076 174.686 174.700 0.103 0.000 0.966 109 T CA 0.428 62.550 62.100 0.038 0.000 1.060 109 T CB 1.019 69.919 68.868 0.053 0.000 0.927 109 T HN 1.589 nan 8.240 nan 0.000 0.485 110 A N 2.603 125.480 122.820 0.095 0.000 2.589 110 A HA 0.611 4.925 4.320 -0.010 0.000 0.296 110 A C 0.466 178.089 177.584 0.066 0.000 1.062 110 A CA -0.740 51.393 52.037 0.160 0.000 0.686 110 A CB 1.528 20.668 19.000 0.233 0.000 1.282 110 A HN 0.767 nan 8.150 nan 0.000 0.404 111 K N -0.162 120.252 120.400 0.024 0.000 2.335 111 K HA 0.271 4.585 4.320 -0.010 0.000 0.195 111 K C -0.872 175.534 176.600 -0.323 0.000 1.058 111 K CA 0.694 56.862 56.287 -0.199 0.000 0.988 111 K CB 0.196 32.491 32.500 -0.341 0.000 0.880 111 K HN 0.676 nan 8.250 nan 0.000 0.513 112 Y N 0.538 120.903 120.300 0.108 0.000 2.446 112 Y HA 0.438 4.988 4.550 -0.000 0.000 0.345 112 Y C -0.274 175.831 175.900 0.341 0.000 0.984 112 Y CA -1.278 56.944 58.100 0.202 0.000 1.058 112 Y CB 1.677 40.258 38.460 0.202 0.000 1.220 112 Y HN -0.182 nan 8.280 nan 0.000 0.455 113 I N 2.710 123.572 120.570 0.487 0.000 2.498 113 I HA 0.381 4.545 4.170 -0.010 0.000 0.290 113 I C -0.799 175.513 176.117 0.324 0.000 1.032 113 I CA -1.058 60.496 61.300 0.424 0.000 1.073 113 I CB 1.984 40.143 38.000 0.265 0.000 1.251 113 I HN 0.588 nan 8.210 nan 0.000 0.426 114 K N 5.820 126.355 120.400 0.225 0.000 2.397 114 K HA 0.648 4.962 4.320 -0.010 0.000 0.253 114 K C -1.791 174.871 176.600 0.103 0.000 0.932 114 K CA -0.624 55.658 56.287 -0.008 0.000 0.795 114 K CB 1.818 33.942 32.500 -0.626 0.000 1.159 114 K HN 0.349 nan 8.250 nan 0.000 0.424 115 L N 3.864 125.160 121.223 0.123 0.000 2.272 115 L HA 0.315 4.649 4.340 -0.010 0.000 0.289 115 L C -0.759 176.223 176.870 0.186 0.000 1.032 115 L CA -0.309 54.654 54.840 0.204 0.000 0.810 115 L CB 1.417 43.595 42.059 0.197 0.000 1.205 115 L HN 0.576 nan 8.230 nan 0.000 0.422 116 D N 1.719 122.233 120.400 0.190 0.000 2.280 116 D HA 0.483 5.118 4.640 -0.010 0.000 0.243 116 D C 0.118 176.209 176.300 -0.348 0.000 1.129 116 D CA -0.026 53.979 54.000 0.009 0.000 0.848 116 D CB 1.424 42.286 40.800 0.104 0.000 1.107 116 D HN 0.549 nan 8.370 nan 0.000 0.471 117 T N -1.131 113.154 114.554 -0.448 0.000 2.887 117 T HA 0.576 4.920 4.350 -0.010 0.000 0.288 117 T C -0.070 174.274 174.700 -0.594 0.000 1.021 117 T CA -0.778 61.096 62.100 -0.377 0.000 1.000 117 T CB 0.848 69.760 68.868 0.073 0.000 1.034 117 T HN 0.120 nan 8.240 nan 0.000 0.467 118 F N 0.852 120.909 119.950 0.178 0.000 2.775 118 F HA 0.601 5.117 4.527 -0.018 0.000 0.313 118 F C 1.565 177.408 175.800 0.072 0.000 1.121 118 F CA -0.084 57.980 58.000 0.108 0.000 1.206 118 F CB 0.238 39.300 39.000 0.103 0.000 1.052 118 F HN 1.306 nan 8.300 nan 0.000 0.524 119 G N 1.120 110.012 108.800 0.152 0.000 2.642 119 G HA2 -0.044 3.910 3.960 -0.010 0.000 0.231 119 G HA3 -0.044 3.910 3.960 -0.010 0.000 0.231 119 G C -0.078 174.914 174.900 0.154 0.000 1.338 119 G CA -0.366 44.803 45.100 0.114 0.000 0.883 119 G HN 0.540 nan 8.290 nan 0.000 0.570 120 T N -3.361 111.272 114.554 0.132 0.000 2.807 120 T HA 0.613 4.957 4.350 -0.010 0.000 0.277 120 T C 1.044 175.806 174.700 0.104 0.000 1.006 120 T CA 0.740 62.916 62.100 0.127 0.000 1.006 120 T CB 1.799 70.737 68.868 0.118 0.000 1.274 120 T HN 1.130 nan 8.240 nan 0.000 0.569 121 D N -0.258 120.196 120.400 0.089 0.000 2.371 121 D HA -0.015 4.619 4.640 -0.010 0.000 0.221 121 D C 1.496 177.831 176.300 0.058 0.000 0.986 121 D CA 0.260 54.300 54.000 0.067 0.000 0.899 121 D CB -0.382 40.452 40.800 0.057 0.000 0.902 121 D HN 0.290 nan 8.370 nan 0.000 0.530 122 V N -0.143 119.812 119.914 0.067 0.000 2.922 122 V HA 0.134 4.248 4.120 -0.010 0.000 0.242 122 V C 0.406 176.547 176.094 0.078 0.000 1.094 122 V CA 1.153 63.491 62.300 0.063 0.000 1.106 122 V CB -0.384 31.475 31.823 0.060 0.000 0.799 122 V HN 0.424 nan 8.190 nan 0.000 0.474 123 N N -0.995 117.766 118.700 0.101 0.000 3.378 123 N HA 0.102 4.836 4.740 -0.010 0.000 0.294 123 N C -0.436 175.126 175.510 0.086 0.000 1.544 123 N CA -0.102 53.012 53.050 0.107 0.000 0.872 123 N CB -0.108 38.482 38.487 0.172 0.000 1.670 123 N HN -0.066 nan 8.380 nan 0.000 0.551 124 N N -1.187 117.518 118.700 0.008 0.000 2.313 124 N HA 0.120 4.854 4.740 -0.010 0.000 0.207 124 N C -1.228 174.149 175.510 -0.222 0.000 1.141 124 N CA -0.389 52.601 53.050 -0.099 0.000 0.830 124 N CB -0.400 37.986 38.487 -0.169 0.000 1.008 124 N HN 0.535 nan 8.380 nan 0.000 0.481 125 W N 0.958 122.235 121.300 -0.037 0.000 2.316 125 W HA 0.420 5.077 4.660 -0.005 0.000 0.311 125 W C -0.033 176.423 176.519 -0.105 0.000 1.217 125 W CA -0.588 56.697 57.345 -0.099 0.000 1.199 125 W CB 1.130 30.532 29.460 -0.098 0.000 1.202 125 W HN -0.167 nan 8.180 nan 0.000 0.528 126 S N 2.731 118.456 115.700 0.041 0.000 2.438 126 S HA 0.748 5.212 4.470 -0.010 0.000 0.293 126 S C -0.324 174.146 174.600 -0.216 0.000 1.141 126 S CA -0.688 57.475 58.200 -0.061 0.000 1.080 126 S CB 0.894 64.023 63.200 -0.118 0.000 0.978 126 S HN 0.488 nan 8.310 nan 0.000 0.479 127 A N 4.142 126.905 122.820 -0.095 0.000 2.375 127 A HA 0.794 5.108 4.320 -0.010 0.000 0.295 127 A C -0.868 176.716 177.584 0.000 0.000 1.066 127 A CA -0.601 51.332 52.037 -0.174 0.000 0.722 127 A CB 0.656 19.514 19.000 -0.237 0.000 1.206 127 A HN 0.793 nan 8.150 nan 0.000 0.435 128 I N 2.692 123.293 120.570 0.051 0.000 2.499 128 I HA 0.272 4.436 4.170 -0.010 0.000 0.288 128 I C 0.193 176.375 176.117 0.107 0.000 1.048 128 I CA -0.872 60.503 61.300 0.125 0.000 1.062 128 I CB 2.327 40.449 38.000 0.203 0.000 1.238 128 I HN 0.685 nan 8.210 nan 0.000 0.426 129 N N 3.692 122.447 118.700 0.091 0.000 2.207 129 N HA 0.032 4.766 4.740 -0.010 0.000 0.182 129 N C -0.165 175.385 175.510 0.067 0.000 1.020 129 N CA 1.023 54.118 53.050 0.076 0.000 0.858 129 N CB 0.276 38.820 38.487 0.094 0.000 0.991 129 N HN 0.643 nan 8.380 nan 0.000 0.427 130 E N -0.351 119.884 120.200 0.059 0.000 2.352 130 E HA 0.447 4.791 4.350 -0.010 0.000 0.280 130 E C -0.970 175.651 176.600 0.036 0.000 0.930 130 E CA -0.476 55.951 56.400 0.044 0.000 0.765 130 E CB 2.681 32.403 29.700 0.036 0.000 1.219 130 E HN -0.122 nan 8.360 nan 0.000 0.434 131 I N 1.406 121.995 120.570 0.032 0.000 2.619 131 I HA 0.687 4.851 4.170 -0.010 0.000 0.292 131 I C -0.828 175.311 176.117 0.036 0.000 1.100 131 I CA -0.645 60.674 61.300 0.032 0.000 1.043 131 I CB 1.812 39.829 38.000 0.028 0.000 1.239 131 I HN 0.647 nan 8.210 nan 0.000 0.420 132 A N 6.739 129.585 122.820 0.044 0.000 2.498 132 A HA 0.863 5.178 4.320 -0.010 0.000 0.298 132 A C -1.269 176.350 177.584 0.058 0.000 1.075 132 A CA -0.503 51.559 52.037 0.042 0.000 0.714 132 A CB 2.041 21.058 19.000 0.030 0.000 1.299 132 A HN 0.456 nan 8.150 nan 0.000 0.407 133 I N 1.737 122.339 120.570 0.054 0.000 2.441 133 I HA 0.349 4.513 4.170 -0.010 0.000 0.295 133 I C -0.192 175.947 176.117 0.036 0.000 0.994 133 I CA -0.423 60.919 61.300 0.071 0.000 1.144 133 I CB 1.085 39.133 38.000 0.080 0.000 1.314 133 I HN 0.761 nan 8.210 nan 0.000 0.445 134 N N 1.999 120.710 118.700 0.018 0.000 2.725 134 N HA -0.194 4.540 4.740 -0.010 0.000 0.251 134 N C 0.129 175.629 175.510 -0.016 0.000 1.031 134 N CA 0.702 53.740 53.050 -0.020 0.000 0.720 134 N CB -0.998 37.480 38.487 -0.016 0.000 0.930 134 N HN 0.710 nan 8.380 nan 0.000 0.543 135 S N -0.905 114.788 115.700 -0.011 0.000 2.548 135 S HA 0.587 5.051 4.470 -0.010 0.000 0.277 135 S C 1.199 175.790 174.600 -0.015 0.000 1.315 135 S CA 0.146 58.342 58.200 -0.005 0.000 1.050 135 S CB 1.169 64.373 63.200 0.007 0.000 0.918 135 S HN 0.394 nan 8.310 nan 0.000 0.497 136 A N 4.165 126.978 122.820 -0.011 0.000 2.308 136 A HA 0.606 4.920 4.320 -0.010 0.000 0.217 136 A C 1.078 178.657 177.584 -0.008 0.000 1.216 136 A CA 0.296 52.325 52.037 -0.014 0.000 0.864 136 A CB -0.718 18.275 19.000 -0.012 0.000 0.902 136 A HN 1.271 nan 8.150 nan 0.000 0.499 137 A N 0.520 123.338 122.820 -0.003 0.000 2.584 137 A HA 0.383 4.697 4.320 -0.010 0.000 0.239 137 A C 0.994 178.577 177.584 -0.001 0.000 1.043 137 A CA 0.410 52.447 52.037 0.001 0.000 0.756 137 A CB -0.296 18.707 19.000 0.006 0.000 0.963 137 A HN 1.513 nan 8.150 nan 0.000 0.511 138 A N 3.603 126.423 122.820 -0.001 0.000 3.052 138 A HA 0.439 4.753 4.320 -0.010 0.000 0.285 138 A C 0.154 177.740 177.584 0.003 0.000 1.928 138 A CA 0.498 52.535 52.037 0.000 0.000 1.453 138 A CB -1.027 17.972 19.000 -0.001 0.000 0.970 138 A HN 0.749 nan 8.150 nan 0.000 0.603 139 L N 2.449 123.675 121.223 0.005 0.000 2.371 139 L HA 0.520 4.854 4.340 -0.010 0.000 0.262 139 L C -2.121 174.755 176.870 0.010 0.000 1.006 139 L CA -2.268 52.577 54.840 0.009 0.000 0.818 139 L CB 2.599 44.666 42.059 0.013 0.000 1.354 139 L HN 0.321 nan 8.230 nan 0.000 0.415 140 P HA 0.224 nan 4.420 nan 0.000 0.274 140 P C -1.001 176.313 177.300 0.025 0.000 1.246 140 P CA -0.377 62.733 63.100 0.016 0.000 0.795 140 P CB 1.567 33.278 31.700 0.018 0.000 1.006 141 S N -0.135 115.582 115.700 0.027 0.000 2.561 141 S HA 0.413 4.877 4.470 -0.010 0.000 0.292 141 S C -1.311 173.306 174.600 0.028 0.000 1.107 141 S CA -0.709 57.504 58.200 0.021 0.000 0.969 141 S CB 0.406 63.609 63.200 0.006 0.000 1.150 141 S HN 0.648 nan 8.310 nan 0.000 0.451 142 R N 2.980 123.505 120.500 0.041 0.000 2.548 142 R HA 0.718 5.052 4.340 -0.010 0.000 0.280 142 R C -0.820 175.517 176.300 0.061 0.000 1.061 142 R CA -0.466 55.664 56.100 0.050 0.000 0.915 142 R CB 1.508 31.847 30.300 0.066 0.000 1.210 142 R HN 0.686 nan 8.270 nan 0.000 0.442 143 A N 5.616 128.466 122.820 0.050 0.000 2.401 143 A HA 0.508 4.822 4.320 -0.010 0.000 0.259 143 A C 0.191 177.823 177.584 0.079 0.000 1.103 143 A CA -0.530 51.546 52.037 0.064 0.000 0.789 143 A CB 0.115 19.140 19.000 0.043 0.000 1.035 143 A HN 0.725 nan 8.150 nan 0.000 0.491 144 I N -0.978 119.663 120.570 0.119 0.000 3.108 144 I HA 0.592 4.757 4.170 -0.010 0.000 0.312 144 I C 0.305 176.470 176.117 0.080 0.000 1.095 144 I CA -1.299 60.053 61.300 0.088 0.000 1.000 144 I CB 1.241 39.294 38.000 0.087 0.000 1.229 144 I HN 0.744 nan 8.210 nan 0.000 0.454 145 K N 0.000 120.412 120.400 0.020 0.000 2.780 145 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 145 K CA 0.000 56.292 56.287 0.008 0.000 0.838 145 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543