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 2bc3_1_B DATA FIRST_RESID 14 DATA SEQUENCE EAGITGTWYN QLGSTFIVTA GADGALTGTY ESAXXNAESR YVLTGRYDSA DATA SEQUENCE PATDGSGTAL GWTVAWKNNY RNAHSATTWS GQYVGGAEAR INTQWLLTSG DATA SEQUENCE TTEANAWKST LVGHDTFTKV KPSAASIDAA KKAGVNNGNP LDA 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.507 176.600 -0.155 0.000 1.382 14 E CA 0.000 56.304 56.400 -0.160 0.000 0.976 14 E CB 0.000 29.712 29.700 0.021 0.000 0.812 15 A N 1.377 124.150 122.820 -0.077 0.000 1.933 15 A HA 0.120 4.439 4.320 -0.002 0.000 0.218 15 A C 2.247 179.784 177.584 -0.079 0.000 1.175 15 A CA 2.377 54.375 52.037 -0.064 0.000 0.628 15 A CB -1.481 17.506 19.000 -0.022 0.000 0.814 15 A HN 0.399 nan 8.150 nan 0.000 0.444 16 G N -0.346 108.407 108.800 -0.078 0.000 2.408 16 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.217 16 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.217 16 G C 1.495 176.323 174.900 -0.120 0.000 1.150 16 G CA 1.078 46.163 45.100 -0.024 0.000 0.776 16 G HN 0.478 nan 8.290 nan 0.000 0.542 17 I N 0.642 120.979 120.570 -0.389 0.000 2.400 17 I HA -0.008 4.161 4.170 -0.002 0.000 0.248 17 I C 1.062 177.137 176.117 -0.070 0.000 1.109 17 I CA 0.275 61.405 61.300 -0.283 0.000 1.425 17 I CB -0.371 37.252 38.000 -0.627 0.000 1.094 17 I HN -0.089 nan 8.210 nan 0.000 0.425 18 T N 2.029 116.462 114.554 -0.201 0.000 2.866 18 T HA 0.372 4.721 4.350 -0.002 0.000 0.293 18 T C 0.284 174.879 174.700 -0.176 0.000 1.005 18 T CA 0.942 62.925 62.100 -0.194 0.000 1.162 18 T CB 0.248 69.009 68.868 -0.178 0.000 0.968 18 T HN 0.687 nan 8.240 nan 0.000 0.530 19 G N 2.764 111.421 108.800 -0.237 0.000 2.340 19 G HA2 0.226 4.185 3.960 -0.002 0.000 0.282 19 G HA3 0.226 4.185 3.960 -0.002 0.000 0.282 19 G C -0.850 173.801 174.900 -0.415 0.000 1.312 19 G CA -0.951 43.960 45.100 -0.315 0.000 0.942 19 G HN 0.670 nan 8.290 nan 0.000 0.495 20 T N 0.541 114.792 114.554 -0.505 0.000 2.829 20 T HA 0.623 4.972 4.350 -0.002 0.000 0.282 20 T C -1.102 173.128 174.700 -0.784 0.000 0.990 20 T CA 0.261 62.022 62.100 -0.565 0.000 1.028 20 T CB 0.892 69.482 68.868 -0.464 0.000 0.951 20 T HN 0.458 nan 8.240 nan 0.000 0.460 21 W N 1.789 122.718 121.300 -0.618 0.000 2.844 21 W HA 0.626 5.285 4.660 -0.001 0.000 0.340 21 W C -1.287 175.019 176.519 -0.355 0.000 1.093 21 W CA -0.880 56.268 57.345 -0.330 0.000 1.212 21 W CB 1.263 30.698 29.460 -0.040 0.000 1.422 21 W HN 0.552 nan 8.180 nan 0.000 0.515 22 Y N 2.443 123.042 120.300 0.499 0.000 2.425 22 Y HA 0.295 4.844 4.550 -0.002 0.000 0.344 22 Y C 0.503 176.637 175.900 0.389 0.000 0.969 22 Y CA -1.338 56.977 58.100 0.357 0.000 1.052 22 Y CB 1.216 39.780 38.460 0.173 0.000 1.215 22 Y HN 0.415 nan 8.280 nan 0.000 0.451 23 N N 1.256 120.183 118.700 0.378 0.000 2.476 23 N HA 0.060 4.799 4.740 -0.002 0.000 0.287 23 N C 0.962 176.530 175.510 0.096 0.000 1.262 23 N CA -0.502 52.564 53.050 0.027 0.000 0.980 23 N CB 0.411 38.761 38.487 -0.229 0.000 1.163 23 N HN 0.720 nan 8.380 nan 0.000 0.592 24 Q N -0.676 119.140 119.800 0.027 0.000 2.118 24 Q HA -0.171 4.168 4.340 -0.002 0.000 0.211 24 Q C 0.822 176.861 176.000 0.064 0.000 0.998 24 Q CA 1.530 57.365 55.803 0.053 0.000 0.872 24 Q CB -0.610 28.154 28.738 0.043 0.000 0.925 24 Q HN 0.535 nan 8.270 nan 0.000 0.414 25 L N -0.264 121.002 121.223 0.072 0.000 2.653 25 L HA 0.336 4.675 4.340 -0.002 0.000 0.231 25 L C 1.337 178.260 176.870 0.088 0.000 1.153 25 L CA 0.910 55.793 54.840 0.071 0.000 0.933 25 L CB -0.709 41.392 42.059 0.069 0.000 1.175 25 L HN 0.540 nan 8.230 nan 0.000 0.473 26 G N -0.518 108.355 108.800 0.122 0.000 2.179 26 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.260 26 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.260 26 G C 0.602 175.617 174.900 0.191 0.000 0.977 26 G CA 0.468 45.655 45.100 0.144 0.000 0.641 26 G HN 0.387 nan 8.290 nan 0.000 0.533 27 S N 0.637 116.444 115.700 0.179 0.000 2.563 27 S HA 0.481 4.950 4.470 -0.002 0.000 0.284 27 S C 0.495 175.166 174.600 0.118 0.000 1.331 27 S CA 0.928 59.216 58.200 0.146 0.000 1.047 27 S CB 1.043 64.364 63.200 0.202 0.000 0.859 27 S HN 0.490 nan 8.310 nan 0.000 0.514 28 T N 3.521 118.033 114.554 -0.069 0.000 2.812 28 T HA 0.436 4.785 4.350 -0.002 0.000 0.282 28 T C -1.040 173.454 174.700 -0.343 0.000 0.990 28 T CA -0.355 61.662 62.100 -0.138 0.000 0.960 28 T CB 0.487 69.328 68.868 -0.044 0.000 0.948 28 T HN 0.430 nan 8.240 nan 0.000 0.438 29 F N 5.152 124.814 119.950 -0.480 0.000 2.375 29 F HA 0.669 5.195 4.527 -0.001 0.000 0.361 29 F C -1.271 174.300 175.800 -0.382 0.000 1.117 29 F CA -1.846 55.827 58.000 -0.546 0.000 1.037 29 F CB 0.245 38.801 39.000 -0.741 0.000 1.192 29 F HN 0.432 nan 8.300 nan 0.000 0.452 30 I N 7.476 127.744 120.570 -0.503 0.000 2.355 30 I HA 0.504 4.673 4.170 -0.002 0.000 0.288 30 I C -0.940 174.815 176.117 -0.603 0.000 0.999 30 I CA -0.924 60.075 61.300 -0.501 0.000 1.163 30 I CB 1.607 39.437 38.000 -0.284 0.000 1.316 30 I HN 0.446 nan 8.210 nan 0.000 0.454 31 V N 5.273 124.777 119.914 -0.685 0.000 2.841 31 V HA 0.559 4.678 4.120 -0.002 0.000 0.310 31 V C -0.576 175.279 176.094 -0.398 0.000 1.090 31 V CA -0.052 61.859 62.300 -0.648 0.000 0.930 31 V CB 2.760 33.924 31.823 -1.099 0.000 1.014 31 V HN 0.722 nan 8.190 nan 0.000 0.425 32 T N 5.411 119.794 114.554 -0.286 0.000 2.779 32 T HA 0.717 5.066 4.350 -0.002 0.000 0.280 32 T C -0.259 174.325 174.700 -0.192 0.000 0.987 32 T CA 0.057 62.032 62.100 -0.208 0.000 0.966 32 T CB 1.386 70.171 68.868 -0.139 0.000 0.933 32 T HN 1.087 nan 8.240 nan 0.000 0.442 33 A N 2.891 125.576 122.820 -0.224 0.000 2.252 33 A HA 0.742 5.061 4.320 -0.002 0.000 0.309 33 A C 0.733 178.302 177.584 -0.025 0.000 1.285 33 A CA -0.614 51.274 52.037 -0.249 0.000 0.900 33 A CB 0.249 18.850 19.000 -0.665 0.000 1.157 33 A HN 0.919 nan 8.150 nan 0.000 0.536 34 G N 0.315 109.194 108.800 0.131 0.000 2.504 34 G HA2 0.491 4.450 3.960 -0.002 0.000 0.288 34 G HA3 0.491 4.450 3.960 -0.002 0.000 0.288 34 G C 1.053 176.061 174.900 0.179 0.000 1.182 34 G CA 0.077 45.245 45.100 0.115 0.000 0.894 34 G HN 1.228 nan 8.290 nan 0.000 0.521 35 A N 0.335 123.209 122.820 0.091 0.000 1.978 35 A HA -0.086 4.233 4.320 -0.002 0.000 0.220 35 A C 1.855 179.457 177.584 0.029 0.000 1.170 35 A CA 2.185 54.265 52.037 0.072 0.000 0.636 35 A CB -0.337 18.683 19.000 0.034 0.000 0.810 35 A HN 0.642 nan 8.150 nan 0.000 0.448 36 D N -2.252 118.155 120.400 0.012 0.000 2.349 36 D HA 0.278 4.917 4.640 -0.002 0.000 0.224 36 D C 1.144 177.393 176.300 -0.085 0.000 1.029 36 D CA 0.939 54.921 54.000 -0.030 0.000 0.879 36 D CB -0.547 40.249 40.800 -0.007 0.000 0.906 36 D HN 0.808 nan 8.370 nan 0.000 0.528 37 G N -0.652 108.065 108.800 -0.139 0.000 2.176 37 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.232 37 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.232 37 G C 0.460 175.365 174.900 0.010 0.000 0.986 37 G CA 0.019 44.894 45.100 -0.375 0.000 0.643 37 G HN 0.794 nan 8.290 nan 0.000 0.522 38 A N 0.340 123.241 122.820 0.136 0.000 2.425 38 A HA 0.707 5.026 4.320 -0.002 0.000 0.249 38 A C 0.361 178.075 177.584 0.216 0.000 1.084 38 A CA 0.199 52.327 52.037 0.151 0.000 0.781 38 A CB 0.334 19.382 19.000 0.081 0.000 1.019 38 A HN 0.892 nan 8.150 nan 0.000 0.490 39 L N 2.275 123.593 121.223 0.159 0.000 2.313 39 L HA 0.557 4.896 4.340 -0.002 0.000 0.283 39 L C -0.224 176.660 176.870 0.024 0.000 1.013 39 L CA -0.287 54.589 54.840 0.060 0.000 0.816 39 L CB 2.042 44.149 42.059 0.079 0.000 1.236 39 L HN 0.706 nan 8.230 nan 0.000 0.419 40 T N 1.540 116.067 114.554 -0.044 0.000 2.912 40 T HA 0.837 5.186 4.350 -0.002 0.000 0.299 40 T C 0.018 174.651 174.700 -0.111 0.000 1.052 40 T CA -0.457 61.615 62.100 -0.048 0.000 0.996 40 T CB 2.318 71.165 68.868 -0.037 0.000 1.070 40 T HN 0.938 nan 8.240 nan 0.000 0.465 41 G N 1.308 110.054 108.800 -0.089 0.000 2.392 41 G HA2 0.588 4.547 3.960 -0.002 0.000 0.260 41 G HA3 0.588 4.547 3.960 -0.002 0.000 0.260 41 G C -1.096 173.770 174.900 -0.058 0.000 1.226 41 G CA -0.024 44.998 45.100 -0.129 0.000 0.913 41 G HN 1.045 nan 8.290 nan 0.000 0.483 42 T N -2.776 111.742 114.554 -0.060 0.000 2.900 42 T HA 0.675 5.024 4.350 -0.002 0.000 0.303 42 T C -1.789 172.974 174.700 0.104 0.000 1.142 42 T CA -0.591 61.532 62.100 0.040 0.000 1.007 42 T CB 2.427 71.310 68.868 0.024 0.000 1.156 42 T HN 1.085 nan 8.240 nan 0.000 0.490 43 Y N 1.316 121.676 120.300 0.100 0.000 2.364 43 Y HA 0.608 5.157 4.550 -0.001 0.000 0.340 43 Y C -0.019 176.054 175.900 0.289 0.000 0.975 43 Y CA -0.514 57.692 58.100 0.176 0.000 1.089 43 Y CB 1.374 39.927 38.460 0.156 0.000 1.192 43 Y HN 1.055 nan 8.280 nan 0.000 0.454 44 E N 1.667 121.932 120.200 0.109 0.000 2.435 44 E HA 0.589 4.938 4.350 -0.002 0.000 0.272 44 E C -1.408 175.284 176.600 0.153 0.000 1.031 44 E CA -1.190 55.347 56.400 0.230 0.000 0.872 44 E CB 1.550 31.327 29.700 0.128 0.000 1.588 44 E HN 0.413 nan 8.360 nan 0.000 0.460 45 S N -0.282 115.521 115.700 0.172 0.000 2.693 45 S HA 0.644 5.113 4.470 -0.002 0.000 0.276 45 S C 0.237 174.896 174.600 0.100 0.000 1.192 45 S CA -0.085 58.198 58.200 0.138 0.000 0.994 45 S CB 1.197 64.474 63.200 0.129 0.000 1.012 45 S HN 0.705 nan 8.310 nan 0.000 0.550 50 A N 2.866 125.615 122.820 -0.119 0.000 2.019 50 A HA -0.090 4.229 4.320 -0.002 0.000 0.219 50 A C 1.446 178.894 177.584 -0.227 0.000 1.164 50 A CA 1.560 53.540 52.037 -0.095 0.000 0.644 50 A CB -0.183 18.810 19.000 -0.011 0.000 0.805 50 A HN 0.775 nan 8.150 nan 0.000 0.449 51 E N 0.367 120.239 120.200 -0.547 0.000 2.268 51 E HA -0.100 4.249 4.350 -0.002 0.000 0.195 51 E C 1.759 178.266 176.600 -0.155 0.000 0.995 51 E CA 1.282 57.308 56.400 -0.624 0.000 0.836 51 E CB -0.092 29.254 29.700 -0.589 0.000 0.763 51 E HN 0.741 nan 8.360 nan 0.000 0.491 52 S N -0.308 115.355 115.700 -0.062 0.000 2.568 52 S HA 0.203 4.672 4.470 -0.002 0.000 0.232 52 S C 0.565 175.301 174.600 0.226 0.000 0.975 52 S CA -0.584 57.711 58.200 0.159 0.000 0.949 52 S CB 0.307 63.611 63.200 0.172 0.000 0.829 52 S HN -0.045 nan 8.310 nan 0.000 0.479 53 R N 0.724 121.224 120.500 0.000 0.000 2.312 53 R HA 0.566 4.905 4.340 -0.002 0.000 0.311 53 R C -1.702 174.503 176.300 -0.158 0.000 1.004 53 R CA -0.411 55.721 56.100 0.054 0.000 0.902 53 R CB 0.600 30.915 30.300 0.025 0.000 1.073 53 R HN 0.386 nan 8.270 nan 0.000 0.457 54 Y N 1.716 122.123 120.300 0.178 0.000 2.477 54 Y HA 0.278 4.827 4.550 -0.001 0.000 0.347 54 Y C -0.112 175.815 175.900 0.045 0.000 0.981 54 Y CA -1.100 57.061 58.100 0.101 0.000 1.033 54 Y CB 1.817 40.302 38.460 0.043 0.000 1.245 54 Y HN 0.171 nan 8.280 nan 0.000 0.455 55 V N 4.584 124.585 119.914 0.146 0.000 2.740 55 V HA 0.160 4.279 4.120 -0.002 0.000 0.303 55 V C -0.154 175.982 176.094 0.069 0.000 1.054 55 V CA 0.000 62.347 62.300 0.078 0.000 1.106 55 V CB 0.449 32.300 31.823 0.047 0.000 0.957 55 V HN 0.576 nan 8.190 nan 0.000 0.486 56 L N 2.951 124.214 121.223 0.066 0.000 2.371 56 L HA 1.023 5.362 4.340 -0.002 0.000 0.262 56 L C -0.524 176.394 176.870 0.080 0.000 1.006 56 L CA -0.213 54.684 54.840 0.095 0.000 0.818 56 L CB 2.394 44.531 42.059 0.130 0.000 1.354 56 L HN 0.543 nan 8.230 nan 0.000 0.415 57 T N 0.151 114.785 114.554 0.133 0.000 2.932 57 T HA 0.885 5.234 4.350 -0.002 0.000 0.318 57 T C -0.587 174.232 174.700 0.197 0.000 1.265 57 T CA 0.161 62.334 62.100 0.120 0.000 1.036 57 T CB 1.484 70.399 68.868 0.078 0.000 1.209 57 T HN 1.394 nan 8.240 nan 0.000 0.484 58 G N 2.492 111.405 108.800 0.188 0.000 2.570 58 G HA2 0.690 4.649 3.960 -0.002 0.000 0.310 58 G HA3 0.690 4.649 3.960 -0.002 0.000 0.310 58 G C -2.031 172.984 174.900 0.193 0.000 1.266 58 G CA -0.737 44.503 45.100 0.234 0.000 0.825 58 G HN 0.703 nan 8.290 nan 0.000 0.483 59 R N -1.015 119.614 120.500 0.215 0.000 2.771 59 R HA 0.617 4.956 4.340 -0.002 0.000 0.274 59 R C -1.667 174.793 176.300 0.267 0.000 0.987 59 R CA -0.655 55.557 56.100 0.188 0.000 0.908 59 R CB 1.718 32.076 30.300 0.096 0.000 1.213 59 R HN 0.886 nan 8.270 nan 0.000 0.468 60 Y N -2.116 118.220 120.300 0.060 0.000 2.588 60 Y HA 0.417 4.966 4.550 -0.002 0.000 0.343 60 Y C -0.787 175.138 175.900 0.042 0.000 1.065 60 Y CA -1.653 56.482 58.100 0.059 0.000 1.038 60 Y CB 1.096 39.580 38.460 0.040 0.000 1.297 60 Y HN 0.440 nan 8.280 nan 0.000 0.467 61 D N 1.650 122.018 120.400 -0.054 0.000 2.342 61 D HA 0.109 4.748 4.640 -0.002 0.000 0.260 61 D C 0.736 176.902 176.300 -0.224 0.000 1.278 61 D CA 0.605 54.529 54.000 -0.126 0.000 0.910 61 D CB 0.834 41.648 40.800 0.023 0.000 1.079 61 D HN 0.689 nan 8.370 nan 0.000 0.496 62 S N 2.331 117.762 115.700 -0.450 0.000 2.603 62 S HA 0.213 4.682 4.470 -0.002 0.000 0.220 62 S C 0.821 175.390 174.600 -0.051 0.000 0.967 62 S CA -0.083 57.918 58.200 -0.333 0.000 0.920 62 S CB 0.298 63.255 63.200 -0.405 0.000 0.773 62 S HN 0.459 nan 8.310 nan 0.000 0.529 63 A N 2.559 125.360 122.820 -0.031 0.000 3.370 63 A HA 0.569 4.888 4.320 -0.002 0.000 0.295 63 A C -2.613 174.992 177.584 0.034 0.000 1.030 63 A CA -1.271 50.774 52.037 0.013 0.000 0.883 63 A CB 0.369 19.367 19.000 -0.004 0.000 1.191 63 A HN 0.373 nan 8.150 nan 0.000 0.507 64 P HA 0.393 nan 4.420 nan 0.000 0.272 64 P C 0.389 177.728 177.300 0.064 0.000 1.240 64 P CA 0.043 63.191 63.100 0.080 0.000 0.791 64 P CB 0.843 32.620 31.700 0.127 0.000 0.978 65 A N 1.382 124.236 122.820 0.057 0.000 2.448 65 A HA 0.331 4.650 4.320 -0.002 0.000 0.239 65 A C 0.977 178.592 177.584 0.052 0.000 1.080 65 A CA 0.301 52.366 52.037 0.046 0.000 0.779 65 A CB -0.598 18.426 19.000 0.040 0.000 1.026 65 A HN 0.635 nan 8.150 nan 0.000 0.499 66 T N -1.464 113.116 114.554 0.043 0.000 3.268 66 T HA 0.315 4.664 4.350 -0.002 0.000 0.258 66 T C -0.234 174.487 174.700 0.036 0.000 0.966 66 T CA 0.233 62.359 62.100 0.043 0.000 0.952 66 T CB -0.252 68.639 68.868 0.039 0.000 1.132 66 T HN 0.665 nan 8.240 nan 0.000 0.536 67 D N -0.079 120.342 120.400 0.035 0.000 2.462 67 D HA 0.279 4.918 4.640 -0.002 0.000 0.221 67 D C 1.532 177.849 176.300 0.028 0.000 1.173 67 D CA -0.046 53.971 54.000 0.029 0.000 0.831 67 D CB -0.308 40.507 40.800 0.026 0.000 1.001 67 D HN 0.509 nan 8.370 nan 0.000 0.499 68 G N -0.106 108.713 108.800 0.032 0.000 2.175 68 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.244 68 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.244 68 G C 0.387 175.304 174.900 0.028 0.000 0.982 68 G CA 0.171 45.287 45.100 0.027 0.000 0.641 68 G HN 0.410 nan 8.290 nan 0.000 0.527 69 S N 0.651 116.372 115.700 0.035 0.000 2.579 69 S HA 0.546 5.015 4.470 -0.002 0.000 0.275 69 S C 1.191 175.822 174.600 0.051 0.000 1.345 69 S CA 0.137 58.361 58.200 0.040 0.000 1.031 69 S CB 1.289 64.516 63.200 0.045 0.000 0.892 69 S HN 1.243 nan 8.310 nan 0.000 0.529 70 G N 0.789 109.620 108.800 0.051 0.000 2.651 70 G HA2 0.401 4.360 3.960 -0.002 0.000 0.260 70 G HA3 0.401 4.360 3.960 -0.002 0.000 0.260 70 G C -0.628 174.349 174.900 0.128 0.000 1.216 70 G CA -0.464 44.678 45.100 0.070 0.000 0.913 70 G HN 0.579 nan 8.290 nan 0.000 0.535 71 T N 0.812 115.490 114.554 0.207 0.000 2.770 71 T HA 0.551 4.900 4.350 -0.002 0.000 0.297 71 T C 0.567 175.400 174.700 0.222 0.000 0.997 71 T CA -0.011 62.237 62.100 0.247 0.000 0.949 71 T CB 1.067 70.158 68.868 0.371 0.000 0.941 71 T HN 0.813 nan 8.240 nan 0.000 0.457 72 A N 4.036 126.957 122.820 0.168 0.000 2.462 72 A HA 0.684 5.003 4.320 -0.002 0.000 0.243 72 A C -0.201 177.497 177.584 0.190 0.000 1.076 72 A CA -0.247 51.880 52.037 0.150 0.000 0.773 72 A CB -0.294 18.767 19.000 0.102 0.000 1.010 72 A HN 0.826 nan 8.150 nan 0.000 0.493 73 L N -0.916 120.422 121.223 0.192 0.000 2.720 73 L HA 1.018 5.357 4.340 -0.002 0.000 0.261 73 L C -0.148 176.849 176.870 0.212 0.000 1.046 73 L CA -0.038 54.947 54.840 0.241 0.000 0.886 73 L CB 1.194 43.432 42.059 0.298 0.000 1.493 73 L HN 1.232 nan 8.230 nan 0.000 0.407 74 G N -1.386 107.569 108.800 0.259 0.000 2.646 74 G HA2 0.670 4.629 3.960 -0.002 0.000 0.291 74 G HA3 0.670 4.629 3.960 -0.002 0.000 0.291 74 G C -2.513 172.594 174.900 0.345 0.000 1.445 74 G CA -0.072 45.139 45.100 0.185 0.000 0.814 74 G HN 1.522 nan 8.290 nan 0.000 0.495 75 W N -0.622 120.738 121.300 0.100 0.000 3.005 75 W HA 0.797 5.456 4.660 -0.001 0.000 0.343 75 W C -1.191 175.424 176.519 0.161 0.000 1.243 75 W CA -1.221 56.175 57.345 0.085 0.000 1.186 75 W CB 0.981 30.447 29.460 0.008 0.000 1.453 75 W HN 0.620 nan 8.180 nan 0.000 0.575 76 T N 1.807 116.554 114.554 0.323 0.000 2.876 76 T HA 0.614 4.963 4.350 -0.002 0.000 0.289 76 T C -1.454 173.353 174.700 0.180 0.000 1.014 76 T CA -0.639 61.566 62.100 0.174 0.000 0.986 76 T CB 1.833 70.740 68.868 0.065 0.000 1.021 76 T HN 0.446 nan 8.240 nan 0.000 0.458 77 V N 2.227 122.150 119.914 0.015 0.000 2.444 77 V HA 0.731 4.850 4.120 -0.002 0.000 0.294 77 V C 0.068 175.805 176.094 -0.594 0.000 1.022 77 V CA -0.994 61.101 62.300 -0.341 0.000 0.850 77 V CB 1.467 32.850 31.823 -0.732 0.000 0.992 77 V HN 1.106 nan 8.190 nan 0.000 0.426 78 A N 4.028 126.615 122.820 -0.389 0.000 2.289 78 A HA 0.529 4.848 4.320 -0.002 0.000 0.298 78 A C -0.419 176.958 177.584 -0.345 0.000 1.208 78 A CA -0.419 51.431 52.037 -0.311 0.000 0.845 78 A CB 0.154 19.100 19.000 -0.089 0.000 1.125 78 A HN 0.951 nan 8.150 nan 0.000 0.517 79 W N 2.619 123.866 121.300 -0.087 0.000 1.992 79 W HA 0.287 4.946 4.660 -0.002 0.000 0.449 79 W C 0.816 177.371 176.519 0.059 0.000 0.617 79 W CA 0.025 57.218 57.345 -0.255 0.000 2.341 79 W CB 0.101 29.354 29.460 -0.345 0.000 1.156 79 W HN 0.597 nan 8.180 nan 0.000 0.538 80 K N 2.652 123.273 120.400 0.368 0.000 2.426 80 K HA 0.249 4.568 4.320 -0.002 0.000 0.254 80 K C -0.324 176.468 176.600 0.321 0.000 0.936 80 K CA -0.492 55.985 56.287 0.316 0.000 0.801 80 K CB 0.843 33.424 32.500 0.135 0.000 1.139 80 K HN 0.143 nan 8.250 nan 0.000 0.424 81 N N 1.605 120.412 118.700 0.178 0.000 3.479 81 N HA 0.130 4.869 4.740 -0.002 0.000 0.336 81 N C -0.269 175.191 175.510 -0.084 0.000 1.623 81 N CA -0.722 52.310 53.050 -0.031 0.000 0.759 81 N CB -0.020 38.289 38.487 -0.297 0.000 2.016 81 N HN 0.561 nan 8.380 nan 0.000 0.637 82 N N -1.777 116.778 118.700 -0.242 0.000 2.515 82 N HA 0.080 4.819 4.740 -0.002 0.000 0.185 82 N C 0.100 175.331 175.510 -0.465 0.000 1.109 82 N CA 0.564 53.381 53.050 -0.389 0.000 0.903 82 N CB -0.036 38.131 38.487 -0.534 0.000 0.969 82 N HN 0.362 nan 8.380 nan 0.000 0.450 83 Y N 0.078 120.357 120.300 -0.035 0.000 2.500 83 Y HA 0.323 4.872 4.550 -0.002 0.000 0.284 83 Y C 0.460 176.371 175.900 0.019 0.000 1.118 83 Y CA -0.039 58.054 58.100 -0.012 0.000 1.241 83 Y CB 0.500 38.945 38.460 -0.025 0.000 1.171 83 Y HN -0.201 nan 8.280 nan 0.000 0.540 84 R N -0.221 120.395 120.500 0.194 0.000 2.774 84 R HA 0.426 4.765 4.340 -0.002 0.000 0.272 84 R C -1.635 174.751 176.300 0.144 0.000 1.000 84 R CA -0.828 55.372 56.100 0.166 0.000 0.906 84 R CB 1.140 31.570 30.300 0.216 0.000 1.227 84 R HN -0.186 nan 8.270 nan 0.000 0.468 85 N N 0.091 118.808 118.700 0.028 0.000 2.480 85 N HA 0.381 5.120 4.740 -0.002 0.000 0.289 85 N C -0.956 174.392 175.510 -0.269 0.000 1.073 85 N CA -0.385 52.597 53.050 -0.112 0.000 0.885 85 N CB 2.122 40.454 38.487 -0.259 0.000 1.421 85 N HN 0.709 nan 8.380 nan 0.000 0.503 86 A N 2.206 124.957 122.820 -0.115 0.000 2.275 86 A HA 0.151 4.470 4.320 -0.002 0.000 0.212 86 A C -0.032 177.544 177.584 -0.012 0.000 1.201 86 A CA 0.124 52.117 52.037 -0.073 0.000 0.843 86 A CB -0.492 18.487 19.000 -0.035 0.000 0.873 86 A HN 0.804 nan 8.150 nan 0.000 0.492 87 H N 0.451 119.577 119.070 0.093 0.000 2.677 87 H HA -0.147 4.408 4.556 -0.001 0.000 0.321 87 H C 0.117 175.480 175.328 0.058 0.000 1.171 87 H CA 0.924 57.010 56.048 0.063 0.000 1.139 87 H CB -2.078 27.705 29.762 0.034 0.000 1.515 87 H HN 0.866 nan 8.280 nan 0.000 0.423 88 S N -1.718 114.087 115.700 0.176 0.000 2.611 88 S HA 0.897 5.366 4.470 -0.002 0.000 0.268 88 S C -0.952 173.777 174.600 0.215 0.000 1.156 88 S CA -0.469 57.832 58.200 0.169 0.000 0.817 88 S CB 2.883 66.164 63.200 0.135 0.000 1.122 88 S HN 1.053 nan 8.310 nan 0.000 0.466 89 A N 0.706 123.619 122.820 0.155 0.000 2.517 89 A HA 0.808 5.127 4.320 -0.002 0.000 0.297 89 A C -0.639 176.939 177.584 -0.009 0.000 1.050 89 A CA -0.674 51.365 52.037 0.002 0.000 0.694 89 A CB 1.639 20.607 19.000 -0.053 0.000 1.277 89 A HN 0.884 nan 8.150 nan 0.000 0.400 90 T N 2.126 116.609 114.554 -0.119 0.000 2.823 90 T HA 0.713 5.062 4.350 -0.002 0.000 0.279 90 T C 0.023 174.488 174.700 -0.392 0.000 0.998 90 T CA -0.071 61.828 62.100 -0.334 0.000 0.994 90 T CB 1.377 69.846 68.868 -0.666 0.000 0.960 90 T HN 1.009 nan 8.240 nan 0.000 0.448 91 T N 0.286 114.610 114.554 -0.382 0.000 2.807 91 T HA 0.585 4.934 4.350 -0.002 0.000 0.279 91 T C -0.897 173.564 174.700 -0.398 0.000 0.993 91 T CA -0.895 61.047 62.100 -0.264 0.000 0.970 91 T CB 1.057 69.844 68.868 -0.135 0.000 0.950 91 T HN 0.542 nan 8.240 nan 0.000 0.441 92 W N 1.828 122.744 121.300 -0.641 0.000 2.478 92 W HA 0.563 5.222 4.660 -0.001 0.000 0.318 92 W C 0.149 176.338 176.519 -0.551 0.000 1.062 92 W CA -0.872 56.058 57.345 -0.692 0.000 1.210 92 W CB 2.113 30.712 29.460 -1.433 0.000 1.325 92 W HN 0.688 nan 8.180 nan 0.000 0.496 93 S N 2.007 117.658 115.700 -0.081 0.000 2.473 93 S HA 0.877 5.346 4.470 -0.002 0.000 0.307 93 S C -0.100 174.518 174.600 0.030 0.000 1.094 93 S CA -0.066 58.117 58.200 -0.027 0.000 1.070 93 S CB 1.305 64.493 63.200 -0.019 0.000 1.019 93 S HN 0.740 nan 8.310 nan 0.000 0.480 94 G N 2.634 111.476 108.800 0.071 0.000 2.494 94 G HA2 0.565 4.524 3.960 -0.002 0.000 0.308 94 G HA3 0.565 4.524 3.960 -0.002 0.000 0.308 94 G C -2.113 172.866 174.900 0.132 0.000 1.263 94 G CA -0.694 44.472 45.100 0.110 0.000 0.840 94 G HN 0.882 nan 8.290 nan 0.000 0.479 95 Q N -1.320 118.565 119.800 0.143 0.000 2.377 95 Q HA 0.601 4.940 4.340 -0.002 0.000 0.279 95 Q C -1.927 174.172 176.000 0.165 0.000 1.049 95 Q CA -1.074 54.821 55.803 0.153 0.000 0.825 95 Q CB 2.533 31.339 28.738 0.114 0.000 1.401 95 Q HN 0.807 nan 8.270 nan 0.000 0.404 96 Y N 1.848 122.180 120.300 0.052 0.000 2.316 96 Y HA 0.560 5.109 4.550 -0.002 0.000 0.331 96 Y C -1.413 174.529 175.900 0.071 0.000 1.083 96 Y CA -0.479 57.631 58.100 0.017 0.000 1.206 96 Y CB 1.334 39.784 38.460 -0.016 0.000 1.195 96 Y HN 0.496 nan 8.280 nan 0.000 0.497 97 V N 7.221 126.795 119.914 -0.567 0.000 2.407 97 V HA 0.562 4.681 4.120 -0.002 0.000 0.291 97 V C 0.593 176.224 176.094 -0.773 0.000 1.018 97 V CA -0.413 61.572 62.300 -0.525 0.000 0.842 97 V CB 0.884 32.602 31.823 -0.175 0.000 0.996 97 V HN 1.084 nan 8.190 nan 0.000 0.426 98 G N 2.384 110.751 108.800 -0.723 0.000 2.535 98 G HA2 0.777 4.736 3.960 -0.002 0.000 0.282 98 G HA3 0.777 4.736 3.960 -0.002 0.000 0.282 98 G C 0.216 175.073 174.900 -0.071 0.000 1.350 98 G CA 0.086 44.993 45.100 -0.321 0.000 1.039 98 G HN 1.586 nan 8.290 nan 0.000 0.509 99 G N -2.808 106.014 108.800 0.037 0.000 2.353 99 G HA2 0.433 4.392 3.960 -0.002 0.000 0.615 99 G HA3 0.433 4.392 3.960 -0.002 0.000 0.615 99 G C 0.811 175.740 174.900 0.048 0.000 1.280 99 G CA 0.399 45.520 45.100 0.035 0.000 1.000 99 G HN 1.627 nan 8.290 nan 0.000 0.516 100 A N -0.822 122.020 122.820 0.037 0.000 2.019 100 A HA 0.269 4.588 4.320 -0.002 0.000 0.219 100 A C 1.332 178.941 177.584 0.041 0.000 1.164 100 A CA 2.516 54.573 52.037 0.034 0.000 0.644 100 A CB -0.155 18.860 19.000 0.025 0.000 0.805 100 A HN 0.701 nan 8.150 nan 0.000 0.449 101 E N -0.288 119.943 120.200 0.051 0.000 3.312 101 E HA 0.543 4.892 4.350 -0.002 0.000 0.215 101 E C -0.153 176.509 176.600 0.104 0.000 1.160 101 E CA 0.146 56.589 56.400 0.072 0.000 1.267 101 E CB 0.463 30.201 29.700 0.064 0.000 1.361 101 E HN 0.495 nan 8.360 nan 0.000 0.433 102 A N 1.588 124.488 122.820 0.132 0.000 2.531 102 A HA 0.389 4.708 4.320 -0.002 0.000 0.236 102 A C 0.270 178.078 177.584 0.374 0.000 1.062 102 A CA 0.397 52.560 52.037 0.211 0.000 0.760 102 A CB 0.357 19.558 19.000 0.335 0.000 0.995 102 A HN 0.401 nan 8.150 nan 0.000 0.501 103 R N 0.345 121.031 120.500 0.309 0.000 2.774 103 R HA 0.628 4.967 4.340 -0.002 0.000 0.272 103 R C -1.517 174.883 176.300 0.166 0.000 1.000 103 R CA -0.638 55.671 56.100 0.348 0.000 0.906 103 R CB 1.891 32.314 30.300 0.205 0.000 1.227 103 R HN 0.693 nan 8.270 nan 0.000 0.468 104 I N 2.541 123.203 120.570 0.154 0.000 2.382 104 I HA 0.309 4.478 4.170 -0.002 0.000 0.285 104 I C -0.758 175.524 176.117 0.275 0.000 1.007 104 I CA -0.840 60.519 61.300 0.099 0.000 1.142 104 I CB 1.612 39.539 38.000 -0.121 0.000 1.289 104 I HN 0.337 nan 8.210 nan 0.000 0.453 105 N N 5.152 123.977 118.700 0.208 0.000 2.426 105 N HA 0.453 5.192 4.740 -0.002 0.000 0.275 105 N C -0.296 175.347 175.510 0.222 0.000 1.019 105 N CA -0.155 53.018 53.050 0.204 0.000 0.941 105 N CB 2.041 40.603 38.487 0.126 0.000 1.123 105 N HN 0.643 nan 8.380 nan 0.000 0.486 106 T N -1.201 113.516 114.554 0.272 0.000 2.883 106 T HA 0.482 4.831 4.350 -0.002 0.000 0.296 106 T C -0.673 174.155 174.700 0.214 0.000 1.117 106 T CA -0.925 61.332 62.100 0.261 0.000 1.006 106 T CB 2.062 71.174 68.868 0.407 0.000 1.191 106 T HN 0.293 nan 8.240 nan 0.000 0.508 107 Q N 0.928 120.796 119.800 0.114 0.000 2.345 107 Q HA 0.568 4.907 4.340 -0.002 0.000 0.268 107 Q C -1.046 174.932 176.000 -0.037 0.000 1.054 107 Q CA -0.986 54.806 55.803 -0.018 0.000 0.835 107 Q CB 2.456 31.148 28.738 -0.076 0.000 1.339 107 Q HN 0.842 nan 8.270 nan 0.000 0.447 108 W N 1.807 122.991 121.300 -0.193 0.000 2.962 108 W HA 0.746 5.405 4.660 -0.002 0.000 0.341 108 W C -2.073 174.247 176.519 -0.331 0.000 1.155 108 W CA -1.096 55.991 57.345 -0.430 0.000 1.165 108 W CB 0.749 29.696 29.460 -0.854 0.000 1.435 108 W HN 0.432 nan 8.180 nan 0.000 0.546 109 L N 3.488 124.738 121.223 0.045 0.000 2.381 109 L HA 0.407 4.746 4.340 -0.002 0.000 0.274 109 L C -0.906 175.999 176.870 0.059 0.000 0.988 109 L CA -0.999 53.871 54.840 0.050 0.000 0.824 109 L CB 1.878 43.909 42.059 -0.047 0.000 1.263 109 L HN 0.297 nan 8.230 nan 0.000 0.410 110 L N 3.108 124.419 121.223 0.147 0.000 2.295 110 L HA 0.564 4.903 4.340 -0.002 0.000 0.281 110 L C -0.440 176.437 176.870 0.010 0.000 1.018 110 L CA 0.316 55.168 54.840 0.021 0.000 0.841 110 L CB 1.422 43.459 42.059 -0.037 0.000 1.218 110 L HN 0.473 nan 8.230 nan 0.000 0.424 111 T N 3.225 117.777 114.554 -0.004 0.000 2.771 111 T HA 0.503 4.852 4.350 -0.002 0.000 0.281 111 T C -0.006 174.696 174.700 0.004 0.000 0.982 111 T CA -0.329 61.765 62.100 -0.010 0.000 0.978 111 T CB 1.073 69.933 68.868 -0.014 0.000 0.930 111 T HN 0.638 nan 8.240 nan 0.000 0.447 112 S N 1.745 117.436 115.700 -0.015 0.000 2.541 112 S HA 0.598 5.067 4.470 -0.002 0.000 0.283 112 S C 0.862 175.460 174.600 -0.004 0.000 1.196 112 S CA -0.848 57.352 58.200 -0.000 0.000 1.062 112 S CB 1.177 64.359 63.200 -0.031 0.000 1.009 112 S HN 0.899 nan 8.310 nan 0.000 0.502 113 G N 2.012 110.827 108.800 0.024 0.000 2.398 113 G HA2 0.441 4.400 3.960 -0.002 0.000 0.246 113 G HA3 0.441 4.400 3.960 -0.002 0.000 0.246 113 G C 0.072 174.952 174.900 -0.032 0.000 1.289 113 G CA -0.173 44.925 45.100 -0.003 0.000 0.869 113 G HN 0.718 nan 8.290 nan 0.000 0.543 114 T N -1.300 113.228 114.554 -0.044 0.000 2.841 114 T HA 0.714 5.063 4.350 -0.002 0.000 0.296 114 T C 0.464 175.140 174.700 -0.040 0.000 1.166 114 T CA -0.173 61.892 62.100 -0.057 0.000 1.007 114 T CB 1.413 70.229 68.868 -0.088 0.000 1.253 114 T HN 0.837 nan 8.240 nan 0.000 0.511 115 T N -0.268 114.265 114.554 -0.034 0.000 2.726 115 T HA 0.281 4.630 4.350 -0.002 0.000 0.294 115 T C 1.092 175.794 174.700 0.002 0.000 1.013 115 T CA -0.488 61.604 62.100 -0.013 0.000 0.996 115 T CB 0.291 69.157 68.868 -0.002 0.000 1.016 115 T HN 0.624 nan 8.240 nan 0.000 0.529 116 E N 0.686 120.895 120.200 0.016 0.000 2.110 116 E HA -0.094 4.255 4.350 -0.002 0.000 0.193 116 E C 2.437 179.076 176.600 0.065 0.000 0.988 116 E CA 1.534 57.953 56.400 0.032 0.000 0.804 116 E CB -1.046 28.671 29.700 0.028 0.000 0.745 116 E HN 0.830 nan 8.360 nan 0.000 0.458 117 A N 1.433 124.298 122.820 0.074 0.000 2.015 117 A HA -0.124 4.195 4.320 -0.002 0.000 0.219 117 A C 1.609 179.328 177.584 0.225 0.000 1.163 117 A CA 1.120 53.235 52.037 0.129 0.000 0.646 117 A CB -0.172 18.890 19.000 0.104 0.000 0.806 117 A HN 0.080 nan 8.150 nan 0.000 0.448 118 N N -0.437 118.323 118.700 0.100 0.000 2.230 118 N HA 0.239 4.978 4.740 -0.002 0.000 0.202 118 N C 1.353 176.742 175.510 -0.201 0.000 1.119 118 N CA 0.736 53.749 53.050 -0.062 0.000 0.851 118 N CB 0.101 38.514 38.487 -0.122 0.000 0.990 118 N HN 0.407 nan 8.380 nan 0.000 0.497 119 A N 1.124 123.938 122.820 -0.011 0.000 2.024 119 A HA -0.133 4.186 4.320 -0.002 0.000 0.220 119 A C 1.867 179.435 177.584 -0.026 0.000 1.164 119 A CA 0.856 52.878 52.037 -0.024 0.000 0.643 119 A CB -0.909 18.113 19.000 0.036 0.000 0.806 119 A HN 0.638 nan 8.150 nan 0.000 0.451 120 W N 1.125 122.421 121.300 -0.006 0.000 2.421 120 W HA -0.101 4.558 4.660 -0.001 0.000 0.270 120 W C 0.795 177.309 176.519 -0.008 0.000 1.233 120 W CA 1.194 58.534 57.345 -0.008 0.000 1.226 120 W CB -0.494 28.961 29.460 -0.008 0.000 1.121 120 W HN 0.505 nan 8.180 nan 0.000 0.579 121 K N 1.313 121.176 120.400 -0.895 0.000 2.514 121 K HA 0.229 4.548 4.320 -0.002 0.000 0.207 121 K C 1.436 177.786 176.600 -0.416 0.000 1.035 121 K CA 0.621 56.412 56.287 -0.827 0.000 1.113 121 K CB -0.026 31.622 32.500 -1.420 0.000 0.846 121 K HN -0.023 nan 8.250 nan 0.000 0.491 122 S N -0.103 115.442 115.700 -0.259 0.000 2.436 122 S HA -0.027 4.442 4.470 -0.002 0.000 0.228 122 S C 0.598 175.140 174.600 -0.097 0.000 1.014 122 S CA 0.191 58.298 58.200 -0.154 0.000 0.950 122 S CB -0.186 62.956 63.200 -0.096 0.000 0.784 122 S HN 0.195 nan 8.310 nan 0.000 0.504 123 T N 2.591 117.098 114.554 -0.078 0.000 2.815 123 T HA 0.590 4.939 4.350 -0.002 0.000 0.289 123 T C -0.613 174.070 174.700 -0.029 0.000 1.000 123 T CA -0.582 61.494 62.100 -0.040 0.000 0.958 123 T CB 1.371 70.221 68.868 -0.030 0.000 0.944 123 T HN 0.183 nan 8.240 nan 0.000 0.442 124 L N 2.876 124.106 121.223 0.012 0.000 2.379 124 L HA 0.767 5.106 4.340 -0.002 0.000 0.269 124 L C 0.006 176.870 176.870 -0.010 0.000 1.084 124 L CA -0.922 53.942 54.840 0.039 0.000 0.802 124 L CB 1.397 43.547 42.059 0.152 0.000 1.175 124 L HN 0.326 nan 8.230 nan 0.000 0.448 125 V N 1.357 121.134 119.914 -0.228 0.000 2.769 125 V HA 0.990 5.109 4.120 -0.002 0.000 0.312 125 V C -0.098 175.345 176.094 -1.084 0.000 1.061 125 V CA 0.188 62.156 62.300 -0.553 0.000 0.931 125 V CB 1.782 33.407 31.823 -0.330 0.000 1.010 125 V HN 0.877 nan 8.190 nan 0.000 0.433 126 G N 3.736 111.451 108.800 -1.808 0.000 2.561 126 G HA2 0.658 4.617 3.960 -0.002 0.000 0.310 126 G HA3 0.658 4.617 3.960 -0.002 0.000 0.310 126 G C -1.608 172.488 174.900 -1.340 0.000 1.292 126 G CA -0.101 43.963 45.100 -1.728 0.000 0.811 126 G HN 1.563 nan 8.290 nan 0.000 0.482 127 H N -1.496 117.190 119.070 -0.640 0.000 2.996 127 H HA 0.785 5.340 4.556 -0.002 0.000 0.368 127 H C -2.032 173.432 175.328 0.226 0.000 1.185 127 H CA -1.006 54.943 56.048 -0.166 0.000 1.160 127 H CB 2.438 32.127 29.762 -0.121 0.000 1.820 127 H HN 0.351 nan 8.280 nan 0.000 0.547 128 D N 1.437 122.074 120.400 0.395 0.000 2.819 128 D HA 0.407 5.046 4.640 -0.002 0.000 0.232 128 D C -0.733 175.635 176.300 0.115 0.000 1.160 128 D CA -0.521 53.621 54.000 0.236 0.000 0.858 128 D CB 2.359 43.309 40.800 0.250 0.000 1.610 128 D HN 0.646 nan 8.370 nan 0.000 0.481 129 T N 1.359 115.898 114.554 -0.024 0.000 2.807 129 T HA 0.579 4.928 4.350 -0.002 0.000 0.279 129 T C -0.624 174.030 174.700 -0.076 0.000 0.993 129 T CA -0.459 61.670 62.100 0.049 0.000 0.970 129 T CB 0.435 69.378 68.868 0.124 0.000 0.950 129 T HN 0.077 nan 8.240 nan 0.000 0.441 130 F N 1.970 122.087 119.950 0.278 0.000 2.480 130 F HA 0.667 5.193 4.527 -0.002 0.000 0.329 130 F C 1.021 177.127 175.800 0.510 0.000 1.091 130 F CA -0.735 57.489 58.000 0.373 0.000 0.972 130 F CB 2.084 41.300 39.000 0.359 0.000 1.150 130 F HN 0.594 nan 8.300 nan 0.000 0.467 131 T N -1.720 113.263 114.554 0.715 0.000 2.864 131 T HA 0.421 4.770 4.350 -0.002 0.000 0.289 131 T C 0.274 175.235 174.700 0.435 0.000 1.082 131 T CA -0.935 61.529 62.100 0.606 0.000 1.009 131 T CB 2.100 71.173 68.868 0.342 0.000 1.234 131 T HN 0.540 nan 8.240 nan 0.000 0.526 132 K N -0.317 120.144 120.400 0.100 0.000 2.379 132 K HA 0.275 4.594 4.320 -0.002 0.000 0.194 132 K C 0.416 177.087 176.600 0.119 0.000 1.031 132 K CA 0.125 56.317 56.287 -0.158 0.000 1.037 132 K CB 0.608 32.866 32.500 -0.402 0.000 0.824 132 K HN 0.409 nan 8.250 nan 0.000 0.516 133 V N 2.760 122.763 119.914 0.148 0.000 2.435 133 V HA 0.146 4.265 4.120 -0.002 0.000 0.290 133 V C -0.465 175.575 176.094 -0.090 0.000 1.030 133 V CA -0.969 61.357 62.300 0.043 0.000 0.881 133 V CB 1.296 33.118 31.823 -0.002 0.000 0.983 133 V HN 0.141 nan 8.190 nan 0.000 0.445 134 K N 9.304 129.390 120.400 -0.523 0.000 2.416 134 K HA 0.315 4.634 4.320 -0.002 0.000 0.283 134 K C -2.237 174.172 176.600 -0.318 0.000 1.037 134 K CA -0.862 54.911 56.287 -0.857 0.000 0.995 134 K CB 0.847 32.721 32.500 -1.043 0.000 0.938 134 K HN 0.589 nan 8.250 nan 0.000 0.475 135 P HA 0.042 nan 4.420 nan 0.000 0.274 135 P C -0.607 176.646 177.300 -0.079 0.000 1.256 135 P CA -0.552 62.502 63.100 -0.078 0.000 0.795 135 P CB 1.250 32.941 31.700 -0.015 0.000 1.038 136 S N -1.020 114.653 115.700 -0.045 0.000 2.713 136 S HA 0.459 4.928 4.470 -0.002 0.000 0.283 136 S C 1.501 176.089 174.600 -0.020 0.000 1.161 136 S CA -0.071 58.106 58.200 -0.038 0.000 0.999 136 S CB 0.745 63.927 63.200 -0.030 0.000 1.039 136 S HN 0.503 nan 8.310 nan 0.000 0.548 137 A N 1.315 124.125 122.820 -0.017 0.000 2.070 137 A HA 0.120 4.439 4.320 -0.002 0.000 0.220 137 A C 2.065 179.648 177.584 -0.002 0.000 1.159 137 A CA 1.764 53.797 52.037 -0.007 0.000 0.656 137 A CB -1.128 17.868 19.000 -0.007 0.000 0.800 137 A HN 0.880 nan 8.150 nan 0.000 0.453 138 A N 0.626 123.444 122.820 -0.004 0.000 1.829 138 A HA -0.121 4.198 4.320 -0.002 0.000 0.216 138 A C 2.433 180.020 177.584 0.005 0.000 1.207 138 A CA 2.390 54.427 52.037 0.000 0.000 0.622 138 A CB -1.221 17.778 19.000 -0.001 0.000 0.846 138 A HN 0.970 nan 8.150 nan 0.000 0.447 139 S N -0.619 115.085 115.700 0.005 0.000 2.555 139 S HA 0.105 4.574 4.470 -0.002 0.000 0.230 139 S C 1.484 176.094 174.600 0.016 0.000 0.978 139 S CA 0.902 59.110 58.200 0.012 0.000 0.934 139 S CB -0.288 62.920 63.200 0.014 0.000 0.766 139 S HN 0.445 nan 8.310 nan 0.000 0.533 140 I N 1.351 121.927 120.570 0.011 0.000 3.578 140 I HA -0.000 4.169 4.170 -0.002 0.000 0.295 140 I C 0.421 176.549 176.117 0.017 0.000 1.280 140 I CA 0.691 61.999 61.300 0.015 0.000 1.347 140 I CB 0.110 38.113 38.000 0.006 0.000 1.051 140 I HN 0.234 nan 8.210 nan 0.000 0.460 141 D N -0.118 120.290 120.400 0.014 0.000 2.526 141 D HA 0.153 4.792 4.640 -0.002 0.000 0.293 141 D C 1.858 178.167 176.300 0.015 0.000 1.081 141 D CA 0.528 54.536 54.000 0.014 0.000 0.924 141 D CB -0.367 40.439 40.800 0.010 0.000 1.498 141 D HN 0.076 nan 8.370 nan 0.000 0.497 142 A N 2.201 125.029 122.820 0.014 0.000 1.952 142 A HA -0.002 4.317 4.320 -0.002 0.000 0.206 142 A C 2.333 179.930 177.584 0.021 0.000 1.213 142 A CA 2.908 54.954 52.037 0.016 0.000 0.690 142 A CB -1.424 17.584 19.000 0.015 0.000 0.854 142 A HN 0.248 nan 8.150 nan 0.000 0.485 143 A N -0.865 121.970 122.820 0.025 0.000 2.110 143 A HA -0.362 3.957 4.320 -0.002 0.000 0.226 143 A C 2.069 179.672 177.584 0.032 0.000 1.218 143 A CA 2.791 54.847 52.037 0.032 0.000 0.689 143 A CB -0.761 18.260 19.000 0.036 0.000 0.824 143 A HN 0.649 nan 8.150 nan 0.000 0.496 144 K N -0.454 119.962 120.400 0.027 0.000 2.103 144 K HA -0.144 4.175 4.320 -0.002 0.000 0.204 144 K C 1.713 178.327 176.600 0.022 0.000 1.052 144 K CA 1.610 57.912 56.287 0.025 0.000 0.945 144 K CB -0.083 32.429 32.500 0.021 0.000 0.722 144 K HN 0.653 nan 8.250 nan 0.000 0.443 145 K N -0.445 119.967 120.400 0.020 0.000 2.432 145 K HA 0.076 4.395 4.320 -0.002 0.000 0.196 145 K C 1.533 178.146 176.600 0.021 0.000 1.038 145 K CA 0.795 57.093 56.287 0.018 0.000 0.986 145 K CB 0.195 32.704 32.500 0.015 0.000 0.782 145 K HN 0.013 nan 8.250 nan 0.000 0.485 146 A N 1.672 124.507 122.820 0.026 0.000 2.206 146 A HA 0.279 4.598 4.320 -0.002 0.000 0.211 146 A C 0.947 178.553 177.584 0.036 0.000 1.158 146 A CA 0.494 52.550 52.037 0.032 0.000 0.761 146 A CB -0.498 18.524 19.000 0.036 0.000 0.801 146 A HN 0.380 nan 8.150 nan 0.000 0.473 147 G N -0.745 108.074 108.800 0.032 0.000 2.826 147 G HA2 0.141 4.100 3.960 -0.002 0.000 0.623 147 G HA3 0.141 4.100 3.960 -0.002 0.000 0.623 147 G C -0.230 174.688 174.900 0.030 0.000 1.127 147 G CA -0.188 44.931 45.100 0.030 0.000 1.165 147 G HN 1.469 nan 8.290 nan 0.000 0.504 148 V N 1.308 121.238 119.914 0.027 0.000 3.051 148 V HA 0.656 4.775 4.120 -0.002 0.000 0.306 148 V C 0.709 176.820 176.094 0.029 0.000 1.083 148 V CA 0.491 62.810 62.300 0.031 0.000 1.104 148 V CB 1.037 32.880 31.823 0.033 0.000 1.027 148 V HN 0.723 nan 8.190 nan 0.000 0.483 149 N N 3.279 122.006 118.700 0.044 0.000 2.571 149 N HA 0.239 4.978 4.740 -0.002 0.000 0.298 149 N C -0.970 174.660 175.510 0.199 0.000 1.671 149 N CA -0.470 52.638 53.050 0.097 0.000 0.900 149 N CB -0.020 38.427 38.487 -0.067 0.000 1.365 149 N HN 0.857 nan 8.380 nan 0.000 0.493 150 N N 0.006 118.750 118.700 0.074 0.000 2.458 150 N HA 0.013 4.752 4.740 -0.002 0.000 0.258 150 N C 0.824 176.083 175.510 -0.418 0.000 1.219 150 N CA 0.048 53.084 53.050 -0.025 0.000 0.902 150 N CB 1.155 39.632 38.487 -0.017 0.000 1.076 150 N HN 0.217 nan 8.380 nan 0.000 0.455 151 G N 0.664 108.954 108.800 -0.849 0.000 3.383 151 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.251 151 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.251 151 G C 0.287 174.596 174.900 -0.986 0.000 1.203 151 G CA -0.538 43.358 45.100 -2.006 0.000 0.852 151 G HN 0.830 nan 8.290 nan 0.000 0.531 152 N N 1.237 119.567 118.700 -0.618 0.000 2.414 152 N HA 0.378 5.117 4.740 -0.002 0.000 0.256 152 N C -2.371 172.642 175.510 -0.827 0.000 1.029 152 N CA -1.512 51.044 53.050 -0.822 0.000 0.948 152 N CB 1.886 40.156 38.487 -0.362 0.000 1.102 152 N HN -0.121 nan 8.380 nan 0.000 0.496 153 P HA 0.008 nan 4.420 nan 0.000 0.272 153 P C 0.953 177.975 177.300 -0.462 0.000 1.230 153 P CA -0.330 62.388 63.100 -0.637 0.000 0.788 153 P CB 0.802 32.129 31.700 -0.622 0.000 0.949 154 L N 0.241 121.302 121.223 -0.270 0.000 1.978 154 L HA -0.147 4.193 4.340 -0.002 0.000 0.218 154 L C 0.799 177.580 176.870 -0.147 0.000 1.075 154 L CA 1.673 56.412 54.840 -0.170 0.000 0.767 154 L CB -1.946 40.051 42.059 -0.104 0.000 0.890 154 L HN 0.225 nan 8.230 nan 0.000 0.434 155 D N 2.326 122.646 120.400 -0.133 0.000 2.542 155 D HA 0.416 5.055 4.640 -0.002 0.000 0.242 155 D C 0.424 176.667 176.300 -0.096 0.000 1.207 155 D CA 1.038 54.998 54.000 -0.067 0.000 1.172 155 D CB -0.079 40.698 40.800 -0.038 0.000 1.126 155 D HN 0.550 nan 8.370 nan 0.000 0.500 156 A N 0.000 122.781 122.820 -0.065 0.000 2.254 156 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 156 A CA 0.000 52.002 52.037 -0.059 0.000 0.836 156 A CB 0.000 18.523 19.000 -0.795 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486