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 3huy_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.608 177.584 0.040 0.000 1.274 2 A CA 0.000 52.057 52.037 0.034 0.000 0.836 2 A CB 0.000 19.022 19.000 0.037 0.000 0.831 3 R N 0.476 120.997 120.500 0.036 0.000 2.638 3 R HA 0.344 4.684 4.340 0.000 0.000 0.268 3 R C 0.155 176.481 176.300 0.044 0.000 1.006 3 R CA 1.015 57.139 56.100 0.039 0.000 1.088 3 R CB 0.134 30.453 30.300 0.032 0.000 0.950 3 R HN 0.510 nan 8.270 nan 0.000 0.419 4 I N 1.761 122.362 120.570 0.051 0.000 3.078 4 I HA 0.208 4.378 4.170 0.000 0.000 0.286 4 I C -0.265 175.887 176.117 0.059 0.000 0.586 4 I CA -0.702 60.632 61.300 0.058 0.000 3.050 4 I CB -0.337 37.703 38.000 0.067 0.000 1.530 4 I HN 0.609 nan 8.210 nan 0.000 0.533 5 A N 1.935 124.796 122.820 0.068 0.000 2.500 5 A HA 0.452 4.772 4.320 0.000 0.000 0.285 5 A C 0.949 178.569 177.584 0.060 0.000 1.183 5 A CA 0.792 52.871 52.037 0.070 0.000 0.851 5 A CB -1.497 17.552 19.000 0.082 0.000 1.091 5 A HN 0.910 nan 8.150 nan 0.000 0.521 6 G N 1.282 110.112 108.800 0.050 0.000 2.652 6 G HA2 -0.279 3.681 3.960 0.000 0.000 0.318 6 G HA3 -0.279 3.681 3.960 0.000 0.000 0.318 6 G C 1.157 176.076 174.900 0.032 0.000 1.295 6 G CA 1.689 46.811 45.100 0.038 0.000 0.999 6 G HN 2.160 nan 8.290 nan 0.000 0.548 7 V N -1.085 118.842 119.914 0.023 0.000 3.559 7 V HA 0.342 4.462 4.120 0.000 0.000 0.272 7 V C 0.682 176.788 176.094 0.021 0.000 1.235 7 V CA 1.895 64.204 62.300 0.016 0.000 1.192 7 V CB -0.871 30.953 31.823 0.002 0.000 0.930 7 V HN 0.480 nan 8.190 nan 0.000 0.492 8 E N 0.805 121.026 120.200 0.036 0.000 2.081 8 E HA 0.489 4.839 4.350 0.000 0.000 0.276 8 E C -1.068 175.563 176.600 0.052 0.000 0.950 8 E CA -0.620 55.807 56.400 0.046 0.000 0.776 8 E CB 1.849 31.589 29.700 0.065 0.000 1.094 8 E HN 0.394 nan 8.360 nan 0.000 0.402 9 I N 6.163 126.763 120.570 0.049 0.000 2.361 9 I HA 0.129 4.299 4.170 0.000 0.000 0.282 9 I C -2.090 174.072 176.117 0.075 0.000 1.075 9 I CA -2.374 58.957 61.300 0.052 0.000 1.205 9 I CB 0.833 38.856 38.000 0.038 0.000 1.406 9 I HN 0.216 nan 8.210 nan 0.000 0.481 10 P HA 0.099 nan 4.420 nan 0.000 0.265 10 P C -0.482 176.877 177.300 0.098 0.000 1.222 10 P CA -0.107 63.064 63.100 0.120 0.000 0.767 10 P CB 0.335 32.086 31.700 0.085 0.000 0.801 11 R N 2.666 123.245 120.500 0.131 0.000 2.577 11 R HA 0.199 4.539 4.340 0.000 0.000 0.269 11 R C 1.053 177.395 176.300 0.070 0.000 1.084 11 R CA -0.851 55.304 56.100 0.092 0.000 1.163 11 R CB 0.072 30.429 30.300 0.095 0.000 1.100 11 R HN 0.385 nan 8.270 nan 0.000 0.547 12 N N 1.645 120.374 118.700 0.048 0.000 3.079 12 N HA -0.174 4.566 4.740 0.000 0.000 0.227 12 N C -0.694 174.829 175.510 0.021 0.000 1.993 12 N CA 1.343 54.411 53.050 0.031 0.000 1.038 12 N CB -0.244 38.260 38.487 0.028 0.000 1.540 12 N HN 0.259 nan 8.380 nan 0.000 0.585 13 K N 1.002 121.407 120.400 0.008 0.000 2.592 13 K HA 0.142 4.462 4.320 0.000 0.000 0.212 13 K C -0.547 176.025 176.600 -0.046 0.000 1.013 13 K CA -0.716 55.558 56.287 -0.021 0.000 1.034 13 K CB 1.122 33.599 32.500 -0.037 0.000 1.292 13 K HN 0.249 nan 8.250 nan 0.000 0.521 14 R N 0.041 120.526 120.500 -0.027 0.000 2.145 14 R HA -0.234 4.106 4.340 0.000 0.000 0.271 14 R C 0.812 177.090 176.300 -0.036 0.000 1.222 14 R CA 0.342 56.426 56.100 -0.026 0.000 1.217 14 R CB -1.925 28.359 30.300 -0.027 0.000 3.284 14 R HN 0.350 nan 8.270 nan 0.000 0.427 15 V N 0.687 120.591 119.914 -0.018 0.000 2.372 15 V HA -0.538 3.582 4.120 0.000 0.000 0.230 15 V C 2.329 178.406 176.094 -0.028 0.000 0.964 15 V CA 2.140 64.433 62.300 -0.011 0.000 1.096 15 V CB -1.263 30.563 31.823 0.005 0.000 0.805 15 V HN 1.100 nan 8.190 nan 0.000 0.522 16 D N 0.742 121.131 120.400 -0.018 0.000 2.973 16 D HA -0.293 4.347 4.640 0.000 0.000 0.203 16 D C 1.883 178.141 176.300 -0.070 0.000 1.096 16 D CA 2.958 56.943 54.000 -0.025 0.000 0.876 16 D CB -1.325 39.465 40.800 -0.018 0.000 0.979 16 D HN 0.530 nan 8.370 nan 0.000 0.495 17 V N 1.627 121.476 119.914 -0.109 0.000 2.237 17 V HA -0.213 3.907 4.120 0.000 0.000 0.245 17 V C 2.999 178.909 176.094 -0.307 0.000 1.046 17 V CA 2.704 64.886 62.300 -0.198 0.000 1.007 17 V CB -1.218 30.479 31.823 -0.209 0.000 0.638 17 V HN 0.557 nan 8.190 nan 0.000 0.445 18 A N -0.422 122.241 122.820 -0.262 0.000 1.997 18 A HA -0.224 4.096 4.320 0.000 0.000 0.221 18 A C 2.123 179.641 177.584 -0.109 0.000 1.172 18 A CA 1.821 53.718 52.037 -0.234 0.000 0.645 18 A CB -0.547 18.406 19.000 -0.078 0.000 0.813 18 A HN 0.435 nan 8.150 nan 0.000 0.454 19 L N -0.415 120.765 121.223 -0.072 0.000 2.141 19 L HA -0.106 4.234 4.340 0.000 0.000 0.209 19 L C 2.498 179.361 176.870 -0.012 0.000 1.094 19 L CA 2.274 57.107 54.840 -0.011 0.000 0.763 19 L CB -1.947 40.114 42.059 0.004 0.000 0.908 19 L HN 0.399 nan 8.230 nan 0.000 0.437 20 T N -1.467 113.048 114.554 -0.067 0.000 2.929 20 T HA -0.201 4.149 4.350 0.000 0.000 0.271 20 T C 1.447 176.227 174.700 0.134 0.000 1.085 20 T CA 0.729 62.814 62.100 -0.026 0.000 1.125 20 T CB -0.347 68.480 68.868 -0.069 0.000 0.874 20 T HN 0.338 nan 8.240 nan 0.000 0.494 21 Y N 0.906 121.206 120.300 -0.001 0.000 2.487 21 Y HA 0.281 4.831 4.550 0.000 0.000 0.339 21 Y C 0.401 176.315 175.900 0.024 0.000 1.191 21 Y CA -0.511 57.597 58.100 0.012 0.000 1.279 21 Y CB -0.391 38.077 38.460 0.012 0.000 1.122 21 Y HN 0.179 nan 8.280 nan 0.000 0.500 22 I N -0.176 120.493 120.570 0.164 0.000 2.418 22 I HA 0.042 4.212 4.170 0.000 0.000 0.287 22 I C -0.501 175.675 176.117 0.098 0.000 1.008 22 I CA -1.097 60.271 61.300 0.113 0.000 1.104 22 I CB 1.359 39.399 38.000 0.066 0.000 1.264 22 I HN 0.026 nan 8.210 nan 0.000 0.438 23 Y N 6.506 126.804 120.300 -0.004 0.000 2.783 23 Y HA 0.254 4.804 4.550 0.000 0.000 0.359 23 Y C 1.102 176.970 175.900 -0.053 0.000 1.220 23 Y CA 1.231 59.316 58.100 -0.025 0.000 1.649 23 Y CB -0.091 38.357 38.460 -0.021 0.000 1.273 23 Y HN 0.836 nan 8.280 nan 0.000 0.506 24 G N 4.514 113.080 108.800 -0.390 0.000 2.485 24 G HA2 -0.176 3.784 3.960 0.000 0.000 0.181 24 G HA3 -0.176 3.784 3.960 0.000 0.000 0.181 24 G C -0.740 173.903 174.900 -0.429 0.000 0.999 24 G CA -0.249 44.584 45.100 -0.444 0.000 0.721 24 G HN 0.458 nan 8.290 nan 0.000 0.486 25 I N 2.407 122.804 120.570 -0.289 0.000 2.362 25 I HA 0.678 4.848 4.170 0.000 0.000 0.289 25 I C 1.008 177.005 176.117 -0.199 0.000 0.994 25 I CA -0.092 61.039 61.300 -0.282 0.000 1.158 25 I CB 1.432 39.342 38.000 -0.151 0.000 1.315 25 I HN 0.183 nan 8.210 nan 0.000 0.451 26 G N 3.795 112.457 108.800 -0.231 0.000 2.736 26 G HA2 0.321 4.281 3.960 0.000 0.000 0.229 26 G HA3 0.321 4.281 3.960 0.000 0.000 0.229 26 G C 0.482 175.314 174.900 -0.112 0.000 1.380 26 G CA -0.258 44.753 45.100 -0.148 0.000 1.040 26 G HN 0.446 nan 8.290 nan 0.000 0.568 27 K N -0.910 119.442 120.400 -0.080 0.000 2.356 27 K HA 0.327 4.647 4.320 0.000 0.000 0.195 27 K C 2.182 178.758 176.600 -0.040 0.000 1.037 27 K CA 1.336 57.591 56.287 -0.055 0.000 1.014 27 K CB -0.140 32.337 32.500 -0.040 0.000 0.815 27 K HN 0.325 nan 8.250 nan 0.000 0.507 28 A N 0.657 123.444 122.820 -0.054 0.000 1.898 28 A HA 0.004 4.324 4.320 0.000 0.000 0.214 28 A C 1.932 179.512 177.584 -0.007 0.000 1.183 28 A CA 0.884 52.906 52.037 -0.025 0.000 0.622 28 A CB -0.239 18.741 19.000 -0.033 0.000 0.824 28 A HN 0.253 nan 8.150 nan 0.000 0.444 29 R N -0.374 120.059 120.500 -0.112 0.000 2.193 29 R HA 0.095 4.435 4.340 0.000 0.000 0.213 29 R C 2.171 178.492 176.300 0.035 0.000 1.055 29 R CA 0.757 56.780 56.100 -0.130 0.000 0.995 29 R CB -0.324 29.526 30.300 -0.750 0.000 0.893 29 R HN 0.469 nan 8.270 nan 0.000 0.459 30 A N 1.116 123.924 122.820 -0.020 0.000 2.131 30 A HA -0.170 4.150 4.320 0.000 0.000 0.220 30 A C 1.858 179.476 177.584 0.057 0.000 1.158 30 A CA 1.340 53.383 52.037 0.011 0.000 0.665 30 A CB -0.066 18.917 19.000 -0.028 0.000 0.795 30 A HN 0.179 nan 8.150 nan 0.000 0.460 31 K N -1.847 118.602 120.400 0.081 0.000 2.312 31 K HA 0.082 4.402 4.320 0.000 0.000 0.206 31 K C 1.960 178.639 176.600 0.132 0.000 1.121 31 K CA 0.408 56.747 56.287 0.086 0.000 0.923 31 K CB 0.088 32.621 32.500 0.054 0.000 1.162 31 K HN 0.443 nan 8.250 nan 0.000 0.478 32 E N 0.947 121.257 120.200 0.184 0.000 2.110 32 E HA -0.161 4.189 4.350 0.000 0.000 0.193 32 E C 1.591 178.384 176.600 0.322 0.000 0.988 32 E CA 1.029 57.561 56.400 0.219 0.000 0.804 32 E CB 0.071 29.929 29.700 0.264 0.000 0.745 32 E HN 0.295 nan 8.360 nan 0.000 0.458 33 A N 0.671 123.772 122.820 0.468 0.000 2.067 33 A HA -0.087 4.233 4.320 0.000 0.000 0.219 33 A C 2.099 179.893 177.584 0.351 0.000 1.158 33 A CA 0.659 53.071 52.037 0.624 0.000 0.661 33 A CB -0.268 19.116 19.000 0.642 0.000 0.801 33 A HN 0.259 nan 8.150 nan 0.000 0.452 34 L N -0.639 120.703 121.223 0.199 0.000 2.084 34 L HA -0.134 4.206 4.340 0.000 0.000 0.202 34 L C 2.791 179.678 176.870 0.028 0.000 1.074 34 L CA 1.539 56.438 54.840 0.098 0.000 0.757 34 L CB -0.508 41.595 42.059 0.073 0.000 0.918 34 L HN 0.693 nan 8.230 nan 0.000 0.444 35 E N -0.119 120.095 120.200 0.022 0.000 2.051 35 E HA -0.223 4.127 4.350 0.000 0.000 0.192 35 E C 1.690 178.232 176.600 -0.097 0.000 0.991 35 E CA 0.929 57.315 56.400 -0.022 0.000 0.799 35 E CB -0.234 29.465 29.700 -0.002 0.000 0.748 35 E HN 0.176 nan 8.360 nan 0.000 0.449 36 K N 0.616 120.914 120.400 -0.170 0.000 2.574 36 K HA -0.037 4.283 4.320 0.000 0.000 0.193 36 K C 1.452 177.753 176.600 -0.499 0.000 1.035 36 K CA 1.491 57.537 56.287 -0.402 0.000 0.982 36 K CB 0.042 32.124 32.500 -0.696 0.000 0.795 36 K HN 0.507 nan 8.250 nan 0.000 0.491 37 T N -3.786 110.594 114.554 -0.289 0.000 3.170 37 T HA 0.216 4.566 4.350 0.000 0.000 0.288 37 T C 0.822 175.469 174.700 -0.088 0.000 0.992 37 T CA 0.092 62.084 62.100 -0.180 0.000 0.909 37 T CB 0.386 69.214 68.868 -0.066 0.000 1.133 37 T HN 0.173 nan 8.240 nan 0.000 0.530 38 G N 2.092 110.840 108.800 -0.085 0.000 2.247 38 G HA2 -0.173 3.787 3.960 0.000 0.000 0.265 38 G HA3 -0.173 3.787 3.960 0.000 0.000 0.265 38 G C -0.172 174.712 174.900 -0.025 0.000 0.861 38 G CA 0.186 45.257 45.100 -0.049 0.000 1.289 38 G HN 0.734 nan 8.290 nan 0.000 0.403 39 I N 1.201 121.765 120.570 -0.011 0.000 2.560 39 I HA 0.069 4.239 4.170 0.000 0.000 0.278 39 I C 0.319 176.439 176.117 0.006 0.000 1.089 39 I CA -1.118 60.182 61.300 0.001 0.000 1.086 39 I CB 1.260 39.267 38.000 0.012 0.000 1.202 39 I HN 0.428 nan 8.210 nan 0.000 0.471 40 N N 8.531 127.232 118.700 0.002 0.000 2.160 40 N HA -0.076 4.664 4.740 0.000 0.000 0.283 40 N C -1.715 173.797 175.510 0.004 0.000 1.363 40 N CA -0.305 52.747 53.050 0.002 0.000 0.848 40 N CB 0.736 39.222 38.487 -0.000 0.000 1.127 40 N HN 0.274 nan 8.380 nan 0.000 0.493 41 P HA -0.197 nan 4.420 nan 0.000 0.219 41 P C 0.636 177.934 177.300 -0.003 0.000 1.144 41 P CA 1.489 64.591 63.100 0.003 0.000 0.806 41 P CB 0.045 31.747 31.700 0.003 0.000 0.771 42 A N -0.766 122.053 122.820 -0.003 0.000 2.015 42 A HA -0.056 4.264 4.320 0.000 0.000 0.219 42 A C 1.356 178.938 177.584 -0.004 0.000 1.163 42 A CA 1.298 53.332 52.037 -0.005 0.000 0.646 42 A CB -1.708 17.290 19.000 -0.003 0.000 0.806 42 A HN 0.335 nan 8.150 nan 0.000 0.448 43 T N -1.360 113.193 114.554 -0.001 0.000 2.791 43 T HA 0.263 4.613 4.350 0.000 0.000 0.323 43 T C 0.437 175.137 174.700 -0.001 0.000 1.082 43 T CA -0.326 61.774 62.100 0.000 0.000 1.084 43 T CB 0.460 69.330 68.868 0.004 0.000 0.992 43 T HN 0.293 nan 8.240 nan 0.000 0.547 44 R N 1.041 121.542 120.500 0.002 0.000 2.549 44 R HA 0.429 4.769 4.340 0.000 0.000 0.259 44 R C 1.707 178.011 176.300 0.007 0.000 1.095 44 R CA -0.770 55.331 56.100 0.002 0.000 1.148 44 R CB 0.665 30.968 30.300 0.004 0.000 1.181 44 R HN 0.597 nan 8.270 nan 0.000 0.571 45 V N 1.632 121.552 119.914 0.009 0.000 2.591 45 V HA -0.194 3.926 4.120 0.000 0.000 0.249 45 V C 1.975 178.080 176.094 0.017 0.000 1.053 45 V CA 1.868 64.178 62.300 0.016 0.000 1.068 45 V CB -0.507 31.329 31.823 0.022 0.000 0.689 45 V HN 0.699 nan 8.190 nan 0.000 0.462 46 K N 0.942 121.351 120.400 0.015 0.000 2.365 46 K HA 0.014 4.334 4.320 0.000 0.000 0.197 46 K C -0.465 176.142 176.600 0.012 0.000 1.042 46 K CA 0.750 57.045 56.287 0.014 0.000 0.987 46 K CB -0.155 32.353 32.500 0.013 0.000 0.779 46 K HN 0.463 nan 8.250 nan 0.000 0.484 47 D N 2.922 123.329 120.400 0.011 0.000 2.414 47 D HA 0.446 5.086 4.640 0.000 0.000 0.232 47 D C -0.700 175.606 176.300 0.010 0.000 1.070 47 D CA -0.505 53.500 54.000 0.009 0.000 0.839 47 D CB 1.209 42.013 40.800 0.007 0.000 1.079 47 D HN 0.297 nan 8.370 nan 0.000 0.521 48 L N -1.076 120.154 121.223 0.011 0.000 4.631 48 L HA 0.263 4.603 4.340 0.000 0.000 0.251 48 L C -1.051 175.826 176.870 0.012 0.000 1.055 48 L CA -1.105 53.742 54.840 0.011 0.000 1.047 48 L CB 0.143 42.211 42.059 0.015 0.000 1.795 48 L HN 0.162 nan 8.230 nan 0.000 0.467 49 T N 1.219 115.779 114.554 0.010 0.000 2.855 49 T HA 0.056 4.406 4.350 0.000 0.000 0.322 49 T C 1.303 176.011 174.700 0.012 0.000 1.088 49 T CA 0.293 62.399 62.100 0.010 0.000 1.104 49 T CB 1.022 69.894 68.868 0.007 0.000 0.996 49 T HN 0.754 nan 8.240 nan 0.000 0.549 50 E N 1.048 121.255 120.200 0.012 0.000 2.130 50 E HA -0.238 4.112 4.350 0.000 0.000 0.196 50 E C 2.471 179.080 176.600 0.015 0.000 0.998 50 E CA 1.285 57.694 56.400 0.014 0.000 0.806 50 E CB -0.270 29.437 29.700 0.012 0.000 0.738 50 E HN 0.737 nan 8.360 nan 0.000 0.459 51 A N 1.814 124.641 122.820 0.011 0.000 1.865 51 A HA -0.261 4.059 4.320 0.000 0.000 0.217 51 A C 2.014 179.606 177.584 0.013 0.000 1.191 51 A CA 1.648 53.691 52.037 0.010 0.000 0.623 51 A CB -0.540 18.463 19.000 0.005 0.000 0.826 51 A HN 0.191 nan 8.150 nan 0.000 0.444 52 E N -0.514 119.693 120.200 0.012 0.000 2.118 52 E HA -0.132 4.218 4.350 0.000 0.000 0.195 52 E C 2.053 178.668 176.600 0.025 0.000 0.992 52 E CA 1.287 57.696 56.400 0.015 0.000 0.804 52 E CB -0.298 29.409 29.700 0.013 0.000 0.741 52 E HN 0.422 nan 8.360 nan 0.000 0.458 53 V N 0.900 120.829 119.914 0.025 0.000 2.216 53 V HA -0.234 3.886 4.120 0.000 0.000 0.242 53 V C 2.343 178.460 176.094 0.039 0.000 1.042 53 V CA 1.594 63.913 62.300 0.033 0.000 0.991 53 V CB -0.471 31.369 31.823 0.028 0.000 0.633 53 V HN 0.115 nan 8.190 nan 0.000 0.449 54 V N 0.208 120.141 119.914 0.033 0.000 2.794 54 V HA -0.276 3.844 4.120 0.000 0.000 0.260 54 V C 2.452 178.571 176.094 0.041 0.000 1.103 54 V CA 2.029 64.350 62.300 0.036 0.000 1.125 54 V CB -1.150 30.689 31.823 0.027 0.000 0.702 54 V HN 0.445 nan 8.190 nan 0.000 0.494 55 R N -0.386 120.136 120.500 0.037 0.000 2.073 55 R HA -0.108 4.232 4.340 0.000 0.000 0.234 55 R C 2.242 178.582 176.300 0.068 0.000 1.134 55 R CA 1.411 57.533 56.100 0.036 0.000 0.952 55 R CB -0.106 30.207 30.300 0.020 0.000 0.850 55 R HN 0.350 nan 8.270 nan 0.000 0.433 56 L N 0.348 121.619 121.223 0.080 0.000 1.961 56 L HA -0.152 4.188 4.340 0.000 0.000 0.209 56 L C 2.560 179.508 176.870 0.130 0.000 1.075 56 L CA 1.693 56.608 54.840 0.125 0.000 0.749 56 L CB -1.357 40.766 42.059 0.107 0.000 0.890 56 L HN 0.303 nan 8.230 nan 0.000 0.433 57 R N 0.023 120.579 120.500 0.094 0.000 2.227 57 R HA -0.274 4.066 4.340 0.000 0.000 0.259 57 R C 2.076 178.422 176.300 0.076 0.000 1.139 57 R CA 2.283 58.431 56.100 0.079 0.000 0.969 57 R CB -0.037 30.298 30.300 0.058 0.000 0.903 57 R HN 0.380 nan 8.270 nan 0.000 0.452 58 E N -0.637 119.609 120.200 0.078 0.000 2.028 58 E HA -0.199 4.151 4.350 0.000 0.000 0.191 58 E C 1.766 178.419 176.600 0.089 0.000 0.988 58 E CA 1.278 57.720 56.400 0.070 0.000 0.799 58 E CB -0.684 29.054 29.700 0.063 0.000 0.755 58 E HN 0.488 nan 8.360 nan 0.000 0.447 59 Y N 1.631 121.914 120.300 -0.028 0.000 2.242 59 Y HA -0.157 4.393 4.550 0.000 0.000 0.291 59 Y C 2.148 178.004 175.900 -0.073 0.000 1.137 59 Y CA 0.615 58.668 58.100 -0.078 0.000 1.181 59 Y CB -0.292 38.127 38.460 -0.070 0.000 0.989 59 Y HN -0.208 nan 8.280 nan 0.000 0.527 60 V N 0.574 120.521 119.914 0.055 0.000 2.220 60 V HA -0.352 3.768 4.120 0.000 0.000 0.242 60 V C 2.315 178.458 176.094 0.082 0.000 1.041 60 V CA 2.360 64.731 62.300 0.118 0.000 0.990 60 V CB -0.946 30.977 31.823 0.165 0.000 0.634 60 V HN 0.431 nan 8.190 nan 0.000 0.452 61 E N -0.162 120.082 120.200 0.074 0.000 2.171 61 E HA -0.273 4.077 4.350 0.000 0.000 0.197 61 E C 1.810 178.418 176.600 0.013 0.000 0.997 61 E CA 1.870 58.309 56.400 0.064 0.000 0.810 61 E CB -0.036 29.696 29.700 0.053 0.000 0.738 61 E HN 0.669 nan 8.360 nan 0.000 0.467 62 N N -0.331 118.334 118.700 -0.060 0.000 2.143 62 N HA -0.059 4.681 4.740 0.000 0.000 0.190 62 N C 1.493 176.868 175.510 -0.225 0.000 1.058 62 N CA 1.771 54.758 53.050 -0.105 0.000 0.860 62 N CB -0.984 37.449 38.487 -0.090 0.000 1.044 62 N HN 0.013 nan 8.380 nan 0.000 0.445 63 T N 0.919 115.178 114.554 -0.491 0.000 2.212 63 T HA -0.232 4.118 4.350 0.000 0.000 0.200 63 T C 0.497 174.879 174.700 -0.531 0.000 1.643 63 T CA 2.372 63.970 62.100 -0.837 0.000 1.063 63 T CB -0.869 66.841 68.868 -1.929 0.000 0.833 63 T HN 0.463 nan 8.240 nan 0.000 0.418 64 W N 0.999 122.189 121.300 -0.184 0.000 2.630 64 W HA 0.794 5.454 4.660 0.000 0.000 0.365 64 W C -0.112 176.354 176.519 -0.088 0.000 1.270 64 W CA -1.705 55.569 57.345 -0.119 0.000 1.291 64 W CB 0.289 29.676 29.460 -0.123 0.000 1.440 64 W HN 0.012 nan 8.180 nan 0.000 0.652 65 K N 0.595 121.130 120.400 0.225 0.000 2.130 65 K HA 0.645 4.965 4.320 0.000 0.000 0.268 65 K C -1.184 175.446 176.600 0.050 0.000 0.983 65 K CA -0.312 56.041 56.287 0.110 0.000 0.893 65 K CB 0.556 33.096 32.500 0.068 0.000 1.066 65 K HN 0.476 nan 8.250 nan 0.000 0.450 66 L N 0.596 121.853 121.223 0.057 0.000 2.801 66 L HA 0.436 4.776 4.340 0.000 0.000 0.264 66 L C -1.019 175.943 176.870 0.154 0.000 1.086 66 L CA -1.140 53.716 54.840 0.027 0.000 0.920 66 L CB -0.135 41.918 42.059 -0.010 0.000 1.529 66 L HN 0.729 nan 8.230 nan 0.000 0.399 67 E N 0.828 121.218 120.200 0.317 0.000 1.491 67 E HA 0.140 4.490 4.350 0.000 0.000 0.352 67 E C 0.935 177.646 176.600 0.186 0.000 1.558 67 E CA 2.048 58.654 56.400 0.344 0.000 1.312 67 E CB -0.902 28.901 29.700 0.171 0.000 0.453 67 E HN 1.739 nan 8.360 nan 0.000 0.357 68 G N 3.853 112.716 108.800 0.105 0.000 4.766 68 G HA2 -0.409 3.551 3.960 0.000 0.000 0.314 68 G HA3 -0.409 3.551 3.960 0.000 0.000 0.314 68 G C 0.062 175.017 174.900 0.092 0.000 1.427 68 G CA 0.271 45.388 45.100 0.029 0.000 1.024 68 G HN 0.801 nan 8.290 nan 0.000 0.754 69 E N 2.128 122.381 120.200 0.090 0.000 2.238 69 E HA 0.496 4.846 4.350 0.000 0.000 0.264 69 E C 1.025 177.697 176.600 0.120 0.000 1.136 69 E CA 0.894 57.344 56.400 0.082 0.000 0.929 69 E CB 0.458 30.195 29.700 0.061 0.000 1.010 69 E HN 1.052 nan 8.360 nan 0.000 0.440 70 L N 3.687 124.988 121.223 0.130 0.000 1.623 70 L HA -0.169 4.171 4.340 0.000 0.000 0.464 70 L C 1.542 178.529 176.870 0.193 0.000 0.920 70 L CA 0.567 55.483 54.840 0.127 0.000 2.700 70 L CB -0.625 41.499 42.059 0.108 0.000 1.233 70 L HN 0.464 nan 8.230 nan 0.000 0.651 71 R N 1.167 121.877 120.500 0.350 0.000 2.096 71 R HA 0.006 4.346 4.340 0.000 0.000 0.235 71 R C 2.020 178.370 176.300 0.083 0.000 1.127 71 R CA 2.232 58.467 56.100 0.225 0.000 0.968 71 R CB -0.275 30.008 30.300 -0.029 0.000 0.861 71 R HN 0.622 nan 8.270 nan 0.000 0.440 72 A N 0.274 123.133 122.820 0.065 0.000 1.898 72 A HA -0.194 4.126 4.320 0.000 0.000 0.216 72 A C 2.063 179.666 177.584 0.032 0.000 1.181 72 A CA 1.625 53.681 52.037 0.031 0.000 0.620 72 A CB -0.573 18.442 19.000 0.026 0.000 0.819 72 A HN 0.554 nan 8.150 nan 0.000 0.442 73 E N -0.199 120.028 120.200 0.045 0.000 2.072 73 E HA -0.112 4.238 4.350 0.000 0.000 0.191 73 E C 1.844 178.465 176.600 0.034 0.000 0.985 73 E CA 1.261 57.682 56.400 0.035 0.000 0.801 73 E CB -0.105 29.617 29.700 0.037 0.000 0.750 73 E HN 0.273 nan 8.360 nan 0.000 0.452 74 V N 1.223 121.166 119.914 0.048 0.000 2.392 74 V HA -0.282 3.838 4.120 0.000 0.000 0.249 74 V C 2.377 178.483 176.094 0.020 0.000 1.059 74 V CA 1.894 64.221 62.300 0.045 0.000 1.051 74 V CB -0.574 31.297 31.823 0.079 0.000 0.658 74 V HN 0.447 nan 8.190 nan 0.000 0.455 75 A N -0.397 122.430 122.820 0.012 0.000 1.898 75 A HA 0.050 4.370 4.320 0.000 0.000 0.214 75 A C 2.379 179.957 177.584 -0.009 0.000 1.183 75 A CA 1.530 53.559 52.037 -0.015 0.000 0.622 75 A CB -0.643 18.347 19.000 -0.018 0.000 0.824 75 A HN 0.549 nan 8.150 nan 0.000 0.444 76 A N 0.017 122.840 122.820 0.005 0.000 2.019 76 A HA -0.170 4.150 4.320 0.000 0.000 0.219 76 A C 2.014 179.606 177.584 0.014 0.000 1.164 76 A CA 1.616 53.658 52.037 0.008 0.000 0.644 76 A CB -0.586 18.422 19.000 0.013 0.000 0.805 76 A HN 0.548 nan 8.150 nan 0.000 0.449 77 N N 0.401 119.112 118.700 0.019 0.000 2.051 77 N HA -0.089 4.651 4.740 0.000 0.000 0.192 77 N C 1.750 177.284 175.510 0.040 0.000 1.049 77 N CA 1.740 54.808 53.050 0.030 0.000 0.845 77 N CB -0.294 38.215 38.487 0.037 0.000 1.031 77 N HN 0.513 nan 8.380 nan 0.000 0.425 78 I N 1.349 121.939 120.570 0.032 0.000 2.099 78 I HA -0.278 3.892 4.170 0.000 0.000 0.239 78 I C 2.445 178.582 176.117 0.033 0.000 1.066 78 I CA 1.182 62.508 61.300 0.044 0.000 1.324 78 I CB -0.370 37.556 38.000 -0.123 0.000 1.037 78 I HN 0.172 nan 8.210 nan 0.000 0.401 79 K N 0.872 121.270 120.400 -0.003 0.000 2.286 79 K HA -0.231 4.090 4.320 0.000 0.000 0.203 79 K C 2.285 178.892 176.600 0.012 0.000 1.045 79 K CA 1.296 57.582 56.287 -0.002 0.000 0.935 79 K CB -0.087 32.407 32.500 -0.010 0.000 0.737 79 K HN 0.175 nan 8.250 nan 0.000 0.460 80 R N 0.373 120.885 120.500 0.020 0.000 2.153 80 R HA 0.008 4.348 4.340 0.000 0.000 0.218 80 R C 1.211 177.527 176.300 0.027 0.000 1.072 80 R CA 0.572 56.684 56.100 0.021 0.000 0.990 80 R CB 0.024 30.337 30.300 0.023 0.000 0.889 80 R HN 0.179 nan 8.270 nan 0.000 0.452 81 L N 2.041 123.287 121.223 0.039 0.000 2.747 81 L HA 0.045 4.385 4.340 0.000 0.000 0.248 81 L C 1.485 178.375 176.870 0.033 0.000 1.191 81 L CA -0.048 54.817 54.840 0.042 0.000 1.003 81 L CB 0.004 42.105 42.059 0.071 0.000 1.235 81 L HN 0.266 nan 8.230 nan 0.000 0.426 82 M N -1.339 118.276 119.600 0.025 0.000 2.412 82 M HA 0.157 4.637 4.480 0.000 0.000 0.315 82 M C 0.468 176.777 176.300 0.015 0.000 1.092 82 M CA -0.146 55.164 55.300 0.018 0.000 0.974 82 M CB -0.279 32.329 32.600 0.013 0.000 1.437 82 M HN 0.129 nan 8.290 nan 0.000 0.524 83 D N 2.465 122.876 120.400 0.017 0.000 1.392 83 D HA -0.159 4.481 4.640 0.000 0.000 0.319 83 D C 1.511 177.820 176.300 0.016 0.000 1.214 83 D CA 0.496 54.505 54.000 0.016 0.000 1.004 83 D CB -0.408 40.402 40.800 0.017 0.000 1.823 83 D HN 0.268 nan 8.370 nan 0.000 0.586 84 I N -0.014 120.566 120.570 0.017 0.000 3.334 84 I HA 0.106 4.276 4.170 0.000 0.000 0.282 84 I C 1.123 177.253 176.117 0.023 0.000 1.313 84 I CA 1.072 62.383 61.300 0.019 0.000 1.396 84 I CB -1.525 36.487 38.000 0.019 0.000 1.054 84 I HN 0.675 nan 8.210 nan 0.000 0.495 85 G N 1.912 110.726 108.800 0.022 0.000 2.846 85 G HA2 -0.194 3.766 3.960 0.000 0.000 0.254 85 G HA3 -0.194 3.766 3.960 0.000 0.000 0.254 85 G C 0.298 175.218 174.900 0.032 0.000 1.017 85 G CA -0.263 44.851 45.100 0.023 0.000 1.188 85 G HN 0.402 nan 8.290 nan 0.000 0.518 86 C N 2.169 121.487 119.300 0.029 0.000 2.745 86 C HA 0.330 4.790 4.460 0.000 0.000 0.387 86 C C 1.925 176.950 174.990 0.058 0.000 1.312 86 C CA 0.066 59.112 59.018 0.047 0.000 2.204 86 C CB -0.143 27.616 27.740 0.033 0.000 2.686 86 C HN 0.855 nan 8.230 nan 0.000 0.705 87 Y N 1.396 121.687 120.300 -0.015 0.000 2.207 87 Y HA -0.143 4.407 4.550 0.000 0.000 0.287 87 Y C 2.593 178.468 175.900 -0.041 0.000 1.156 87 Y CA 1.901 59.988 58.100 -0.022 0.000 1.182 87 Y CB -0.452 37.994 38.460 -0.023 0.000 0.979 87 Y HN 0.633 nan 8.280 nan 0.000 0.521 88 R N -0.137 120.269 120.500 -0.157 0.000 2.193 88 R HA -0.098 4.242 4.340 0.000 0.000 0.229 88 R C 2.428 178.570 176.300 -0.264 0.000 1.110 88 R CA 0.924 56.856 56.100 -0.279 0.000 0.988 88 R CB -0.654 29.565 30.300 -0.134 0.000 0.871 88 R HN 0.544 nan 8.270 nan 0.000 0.458 89 G N 1.137 109.859 108.800 -0.129 0.000 2.607 89 G HA2 -0.101 3.859 3.960 0.000 0.000 0.215 89 G HA3 -0.101 3.859 3.960 0.000 0.000 0.215 89 G C 0.413 175.264 174.900 -0.080 0.000 1.275 89 G CA -0.236 44.836 45.100 -0.047 0.000 0.842 89 G HN 0.114 nan 8.290 nan 0.000 0.555 90 L N 1.502 122.676 121.223 -0.083 0.000 2.694 90 L HA 0.204 4.544 4.340 0.000 0.000 0.287 90 L C 1.423 178.170 176.870 -0.205 0.000 1.249 90 L CA 0.074 54.866 54.840 -0.080 0.000 1.177 90 L CB -0.091 41.958 42.059 -0.016 0.000 1.435 90 L HN 0.321 nan 8.230 nan 0.000 0.440 91 R N -0.582 119.818 120.500 -0.167 0.000 2.433 91 R HA -0.059 4.281 4.340 0.000 0.000 0.029 91 R C 1.515 177.781 176.300 -0.056 0.000 0.820 91 R CA 0.155 56.127 56.100 -0.213 0.000 3.313 91 R CB -0.379 29.642 30.300 -0.465 0.000 0.894 91 R HN 0.546 nan 8.270 nan 0.000 0.556 92 H N 0.377 119.371 119.070 -0.127 0.000 2.491 92 H HA 0.044 4.600 4.556 0.000 0.000 0.290 92 H C 0.999 176.292 175.328 -0.059 0.000 1.050 92 H CA 0.902 56.902 56.048 -0.080 0.000 1.309 92 H CB 0.487 30.207 29.762 -0.069 0.000 1.392 92 H HN -0.158 nan 8.280 nan 0.000 0.554 93 R N 0.014 120.553 120.500 0.064 0.000 2.297 93 R HA 0.060 4.400 4.340 0.000 0.000 0.197 93 R C 0.542 176.846 176.300 0.007 0.000 0.943 93 R CA 0.396 56.508 56.100 0.020 0.000 1.038 93 R CB 0.363 30.668 30.300 0.009 0.000 0.957 93 R HN 0.032 nan 8.270 nan 0.000 0.484 94 R N -1.199 119.305 120.500 0.006 0.000 2.661 94 R HA 0.279 4.619 4.340 0.000 0.000 0.429 94 R C 0.194 176.497 176.300 0.005 0.000 1.044 94 R CA 0.266 56.366 56.100 0.001 0.000 1.065 94 R CB 0.517 30.814 30.300 -0.004 0.000 1.377 94 R HN 0.174 nan 8.270 nan 0.000 0.600 95 G N 0.744 109.553 108.800 0.014 0.000 2.380 95 G HA2 -0.310 3.650 3.960 0.000 0.000 0.298 95 G HA3 -0.310 3.650 3.960 0.000 0.000 0.298 95 G C -0.075 174.836 174.900 0.019 0.000 0.989 95 G CA 0.670 45.781 45.100 0.018 0.000 0.836 95 G HN 0.282 nan 8.290 nan 0.000 0.511 96 L N 0.988 122.217 121.223 0.010 0.000 2.307 96 L HA 0.378 4.718 4.340 0.000 0.000 0.284 96 L C -1.603 175.255 176.870 -0.020 0.000 1.023 96 L CA -2.547 52.290 54.840 -0.005 0.000 0.810 96 L CB 1.732 43.782 42.059 -0.016 0.000 1.231 96 L HN -0.132 nan 8.230 nan 0.000 0.423 97 P HA -0.126 nan 4.420 nan 0.000 0.238 97 P C 0.245 177.508 177.300 -0.063 0.000 1.090 97 P CA 0.238 63.330 63.100 -0.013 0.000 0.944 97 P CB -0.031 31.672 31.700 0.004 0.000 0.881 98 V N 5.252 125.084 119.914 -0.136 0.000 2.670 98 V HA 0.050 4.170 4.120 0.000 0.000 0.344 98 V C 1.403 177.401 176.094 -0.160 0.000 1.648 98 V CA 0.717 62.855 62.300 -0.270 0.000 1.673 98 V CB -1.632 29.834 31.823 -0.594 0.000 1.382 98 V HN 0.507 nan 8.190 nan 0.000 0.503 99 R N 0.985 121.455 120.500 -0.050 0.000 2.584 99 R HA 0.262 4.602 4.340 0.000 0.000 0.218 99 R C 0.732 177.054 176.300 0.037 0.000 1.396 99 R CA -0.119 55.980 56.100 -0.002 0.000 1.436 99 R CB 1.135 31.428 30.300 -0.011 0.000 1.468 99 R HN 0.539 nan 8.270 nan 0.000 0.776 100 G N 2.236 111.088 108.800 0.087 0.000 2.137 100 G HA2 -0.315 3.645 3.960 0.000 0.000 0.241 100 G HA3 -0.315 3.645 3.960 0.000 0.000 0.241 100 G C -0.124 174.802 174.900 0.045 0.000 0.689 100 G CA 0.781 45.929 45.100 0.080 0.000 1.099 100 G HN 0.465 nan 8.290 nan 0.000 0.332 101 Q N 0.093 119.920 119.800 0.044 0.000 3.177 101 Q HA 0.565 4.905 4.340 0.000 0.000 0.339 101 Q C 0.080 176.096 176.000 0.027 0.000 0.912 101 Q CA -1.214 54.606 55.803 0.028 0.000 0.818 101 Q CB 1.143 29.894 28.738 0.022 0.000 1.448 101 Q HN 0.252 nan 8.270 nan 0.000 0.489 102 R N 2.014 122.526 120.500 0.020 0.000 2.205 102 R HA 0.182 4.522 4.340 0.000 0.000 0.342 102 R C 0.238 176.550 176.300 0.019 0.000 1.058 102 R CA 0.197 56.308 56.100 0.018 0.000 0.904 102 R CB 0.552 30.859 30.300 0.013 0.000 1.089 102 R HN 0.870 nan 8.270 nan 0.000 0.471 103 T N -0.943 113.624 114.554 0.022 0.000 3.069 103 T HA 0.098 4.448 4.350 0.000 0.000 0.252 103 T C 1.497 176.207 174.700 0.016 0.000 1.053 103 T CA -0.086 62.027 62.100 0.021 0.000 0.964 103 T CB 0.331 69.216 68.868 0.027 0.000 1.005 103 T HN 0.419 nan 8.240 nan 0.000 0.532 104 R N 1.162 121.671 120.500 0.015 0.000 2.127 104 R HA 0.126 4.466 4.340 0.000 0.000 0.217 104 R C -0.147 176.159 176.300 0.009 0.000 1.074 104 R CA 0.940 57.047 56.100 0.011 0.000 0.991 104 R CB 0.184 30.490 30.300 0.010 0.000 0.895 104 R HN 0.371 nan 8.270 nan 0.000 0.450 105 T N 0.000 114.560 114.554 0.009 0.000 2.883 105 T HA 0.344 4.694 4.350 0.000 0.000 0.296 105 T C -0.688 174.017 174.700 0.008 0.000 1.117 105 T CA -0.620 61.485 62.100 0.008 0.000 1.006 105 T CB 1.769 70.641 68.868 0.007 0.000 1.191 105 T HN 0.332 nan 8.240 nan 0.000 0.508 106 N N 1.099 119.803 118.700 0.007 0.000 1.175 106 N HA -0.277 4.463 4.740 0.000 0.000 0.114 106 N C 1.177 176.692 175.510 0.009 0.000 0.804 106 N CA 1.939 54.994 53.050 0.008 0.000 0.858 106 N CB -1.448 37.044 38.487 0.008 0.000 1.032 106 N HN 1.694 nan 8.380 nan 0.000 0.617 107 A N -2.328 120.498 122.820 0.010 0.000 3.408 107 A HA -0.382 3.938 4.320 0.000 0.000 0.269 107 A C 1.571 179.161 177.584 0.010 0.000 1.124 107 A CA 2.635 54.679 52.037 0.011 0.000 0.999 107 A CB -1.676 17.332 19.000 0.013 0.000 1.067 107 A HN 0.566 nan 8.150 nan 0.000 0.815 108 R N -0.337 120.168 120.500 0.008 0.000 2.133 108 R HA -0.121 4.219 4.340 0.000 0.000 0.247 108 R C 2.194 178.498 176.300 0.007 0.000 1.151 108 R CA 2.313 58.417 56.100 0.007 0.000 0.971 108 R CB -1.307 28.996 30.300 0.005 0.000 0.866 108 R HN 0.776 nan 8.270 nan 0.000 0.447 109 T N -0.481 114.077 114.554 0.008 0.000 2.849 109 T HA -0.111 4.239 4.350 0.000 0.000 0.270 109 T C 1.707 176.413 174.700 0.009 0.000 1.066 109 T CA 1.272 63.377 62.100 0.008 0.000 1.130 109 T CB -0.103 68.770 68.868 0.010 0.000 0.864 109 T HN 0.247 nan 8.240 nan 0.000 0.481 110 R N -0.019 120.488 120.500 0.012 0.000 2.290 110 R HA 0.204 4.544 4.340 0.000 0.000 0.197 110 R C 1.446 177.753 176.300 0.011 0.000 0.913 110 R CA 0.172 56.282 56.100 0.016 0.000 1.040 110 R CB 0.313 30.628 30.300 0.025 0.000 0.992 110 R HN 0.326 nan 8.270 nan 0.000 0.500 111 K N -0.805 119.600 120.400 0.008 0.000 3.013 111 K HA 0.211 4.531 4.320 0.000 0.000 0.321 111 K C 0.407 177.008 176.600 0.002 0.000 1.004 111 K CA 0.203 56.493 56.287 0.006 0.000 1.441 111 K CB 0.167 32.670 32.500 0.006 0.000 1.653 111 K HN 0.057 nan 8.250 nan 0.000 0.661 112 G N 1.957 110.758 108.800 0.001 0.000 3.446 112 G HA2 0.284 4.244 3.960 0.000 0.000 0.314 112 G HA3 0.284 4.244 3.960 0.000 0.000 0.314 112 G C -2.671 172.229 174.900 -0.001 0.000 1.539 112 G CA -0.899 44.200 45.100 -0.001 0.000 0.848 112 G HN 0.205 nan 8.290 nan 0.000 0.488 113 P HA -0.224 nan 4.420 nan 0.000 0.247 113 P C 0.609 177.909 177.300 0.000 0.000 1.063 113 P CA 0.759 63.859 63.100 -0.000 0.000 0.761 113 P CB 0.212 31.911 31.700 -0.002 0.000 0.630 114 R N 2.159 122.659 120.500 0.001 0.000 3.972 114 R HA -0.254 4.086 4.340 0.000 0.000 0.133 114 R C 1.312 177.613 176.300 0.001 0.000 0.492 114 R CA 0.610 56.711 56.100 0.001 0.000 0.819 114 R CB 0.059 30.360 30.300 0.001 0.000 1.090 114 R HN 0.406 nan 8.270 nan 0.000 0.252 115 K N 1.338 121.739 120.400 0.001 0.000 2.044 115 K HA 0.016 4.336 4.320 0.000 0.000 0.204 115 K C 0.038 176.639 176.600 0.001 0.000 1.049 115 K CA 1.013 57.300 56.287 0.001 0.000 0.945 115 K CB 0.279 32.779 32.500 0.001 0.000 0.724 115 K HN 0.779 nan 8.250 nan 0.000 0.440 116 T N -0.432 114.123 114.554 0.001 0.000 0.609 116 T HA -0.097 4.253 4.350 0.000 0.000 0.766 116 T C -0.854 173.846 174.700 0.001 0.000 0.991 116 T CA 0.114 62.215 62.100 0.001 0.000 4.041 116 T CB -0.705 68.164 68.868 0.001 0.000 2.283 116 T HN -0.006 nan 8.240 nan 0.000 0.395 117 V N 2.152 122.067 119.914 0.002 0.000 3.114 117 V HA 0.866 4.986 4.120 0.000 0.000 0.308 117 V C 0.470 176.565 176.094 0.001 0.000 1.168 117 V CA -0.496 61.805 62.300 0.001 0.000 1.015 117 V CB 2.186 34.010 31.823 0.002 0.000 1.050 117 V HN 1.481 nan 8.190 nan 0.000 0.433 118 A N 1.728 124.549 122.820 0.001 0.000 2.583 118 A HA 0.537 4.857 4.320 0.000 0.000 0.231 118 A C 0.777 178.362 177.584 0.001 0.000 1.065 118 A CA 1.019 53.057 52.037 0.001 0.000 0.760 118 A CB -0.181 18.819 19.000 0.001 0.000 1.001 118 A HN 1.416 nan 8.150 nan 0.000 0.509 119 G N 0.651 109.452 108.800 0.001 0.000 2.736 119 G HA2 0.574 4.534 3.960 0.000 0.000 0.229 119 G HA3 0.574 4.534 3.960 0.000 0.000 0.229 119 G C -0.473 174.427 174.900 0.001 0.000 1.380 119 G CA -0.572 44.528 45.100 0.002 0.000 1.040 119 G HN 0.625 nan 8.290 nan 0.000 0.568 120 K N -0.374 120.027 120.400 0.001 0.000 2.267 120 K HA 0.806 5.126 4.320 0.000 0.000 0.246 120 K C 0.041 176.642 176.600 0.001 0.000 0.954 120 K CA -0.430 55.857 56.287 0.001 0.000 0.824 120 K CB 1.553 34.053 32.500 0.001 0.000 1.167 120 K HN 0.946 nan 8.250 nan 0.000 0.431 121 K N 0.000 120.401 120.400 0.001 0.000 2.780 121 K HA 0.000 4.320 4.320 0.000 0.000 0.191 121 K CA 0.000 nan 56.287 nan 0.000 0.838 121 K CB 0.000 nan 32.500 nan 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543