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 2v46_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPRK 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 0.000 177.601 177.584 0.028 0.000 1.274 2 A CA 0.000 52.051 52.037 0.023 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 R N 1.015 121.531 120.500 0.026 0.000 3.235 3 R HA 0.424 4.764 4.340 -0.000 0.000 0.232 3 R C 0.271 176.590 176.300 0.032 0.000 1.475 3 R CA -0.138 55.980 56.100 0.030 0.000 1.405 3 R CB -0.522 29.793 30.300 0.025 0.000 1.266 3 R HN 0.590 nan 8.270 nan 0.000 0.650 4 I N 1.275 121.868 120.570 0.039 0.000 2.336 4 I HA -0.102 4.068 4.170 -0.000 0.000 0.111 4 I C 1.144 177.289 176.117 0.047 0.000 1.419 4 I CA 0.028 61.353 61.300 0.042 0.000 1.013 4 I CB -0.284 37.747 38.000 0.051 0.000 1.528 4 I HN 0.360 nan 8.210 nan 0.000 0.849 5 A N 1.057 123.914 122.820 0.061 0.000 2.591 5 A HA 0.271 4.591 4.320 -0.000 0.000 0.244 5 A C 1.292 178.916 177.584 0.067 0.000 1.031 5 A CA 0.628 52.708 52.037 0.071 0.000 0.767 5 A CB -1.348 17.715 19.000 0.106 0.000 0.942 5 A HN 1.066 nan 8.150 nan 0.000 0.514 6 G N 1.352 110.186 108.800 0.057 0.000 2.752 6 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.349 6 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.349 6 G C 0.613 175.538 174.900 0.042 0.000 1.181 6 G CA 1.254 46.384 45.100 0.050 0.000 0.949 6 G HN 1.887 nan 8.290 nan 0.000 0.562 7 V N 1.255 121.195 119.914 0.043 0.000 2.792 7 V HA 0.379 4.499 4.120 -0.000 0.000 0.360 7 V C -0.279 175.839 176.094 0.041 0.000 1.306 7 V CA -0.020 62.301 62.300 0.035 0.000 1.245 7 V CB 0.897 32.736 31.823 0.026 0.000 1.382 7 V HN 0.544 nan 8.190 nan 0.000 0.636 8 E N 1.578 121.810 120.200 0.055 0.000 2.092 8 E HA 0.571 4.921 4.350 -0.000 0.000 0.271 8 E C -1.193 175.449 176.600 0.070 0.000 0.919 8 E CA -0.617 55.823 56.400 0.066 0.000 0.760 8 E CB 2.113 31.867 29.700 0.090 0.000 1.106 8 E HN 0.290 nan 8.360 nan 0.000 0.408 9 I N 5.118 125.727 120.570 0.066 0.000 2.382 9 I HA 0.188 4.358 4.170 -0.000 0.000 0.285 9 I C -1.752 174.418 176.117 0.087 0.000 1.007 9 I CA -1.810 59.529 61.300 0.065 0.000 1.142 9 I CB 1.337 39.365 38.000 0.046 0.000 1.289 9 I HN 0.363 nan 8.210 nan 0.000 0.453 10 P HA 0.270 nan 4.420 nan 0.000 0.248 10 P C 0.152 177.516 177.300 0.107 0.000 1.708 10 P CA -0.493 62.701 63.100 0.157 0.000 1.062 10 P CB 0.203 32.008 31.700 0.175 0.000 1.562 11 R N 1.522 122.066 120.500 0.073 0.000 2.577 11 R HA -0.129 4.211 4.340 -0.000 0.000 0.274 11 R C 0.885 177.217 176.300 0.054 0.000 0.977 11 R CA 0.641 56.773 56.100 0.052 0.000 1.087 11 R CB -0.415 29.910 30.300 0.041 0.000 0.898 11 R HN 0.257 nan 8.270 nan 0.000 0.429 12 N N 0.181 118.904 118.700 0.038 0.000 2.681 12 N HA -0.203 4.537 4.740 -0.000 0.000 0.250 12 N C -1.164 174.369 175.510 0.038 0.000 1.133 12 N CA 1.527 54.597 53.050 0.034 0.000 0.732 12 N CB -0.548 37.959 38.487 0.034 0.000 1.107 12 N HN 0.478 nan 8.380 nan 0.000 0.559 13 K N 0.956 121.378 120.400 0.037 0.000 2.443 13 K HA 0.295 4.615 4.320 -0.000 0.000 0.252 13 K C 0.036 176.633 176.600 -0.004 0.000 0.933 13 K CA -0.800 55.502 56.287 0.025 0.000 0.792 13 K CB 2.105 34.632 32.500 0.045 0.000 1.185 13 K HN 0.146 nan 8.250 nan 0.000 0.425 14 R N 1.354 121.846 120.500 -0.013 0.000 2.638 14 R HA -0.044 4.296 4.340 -0.000 0.000 0.268 14 R C 1.207 177.486 176.300 -0.035 0.000 1.006 14 R CA -0.150 55.939 56.100 -0.018 0.000 1.088 14 R CB -0.333 29.957 30.300 -0.016 0.000 0.950 14 R HN 0.520 nan 8.270 nan 0.000 0.419 15 V N -0.335 119.566 119.914 -0.021 0.000 2.317 15 V HA -0.351 3.769 4.120 -0.000 0.000 0.251 15 V C 1.572 177.649 176.094 -0.028 0.000 1.065 15 V CA 2.166 64.455 62.300 -0.018 0.000 1.049 15 V CB -0.910 30.911 31.823 -0.004 0.000 0.651 15 V HN 0.941 nan 8.190 nan 0.000 0.450 16 D N -0.113 120.270 120.400 -0.027 0.000 2.378 16 D HA -0.041 4.599 4.640 -0.000 0.000 0.222 16 D C 1.565 177.826 176.300 -0.064 0.000 0.980 16 D CA 1.210 55.194 54.000 -0.027 0.000 0.907 16 D CB 0.070 40.861 40.800 -0.016 0.000 0.899 16 D HN 0.494 nan 8.370 nan 0.000 0.527 17 V N 0.382 120.233 119.914 -0.105 0.000 3.001 17 V HA 0.201 4.321 4.120 -0.000 0.000 0.228 17 V C 2.466 178.331 176.094 -0.382 0.000 1.204 17 V CA 0.622 62.801 62.300 -0.202 0.000 1.247 17 V CB -0.571 31.163 31.823 -0.148 0.000 1.093 17 V HN 0.235 nan 8.190 nan 0.000 0.504 18 A N 0.356 123.012 122.820 -0.274 0.000 2.042 18 A HA -0.195 4.125 4.320 -0.000 0.000 0.222 18 A C 2.016 179.465 177.584 -0.226 0.000 1.167 18 A CA 1.736 53.618 52.037 -0.258 0.000 0.649 18 A CB -0.546 18.415 19.000 -0.065 0.000 0.809 18 A HN 0.411 nan 8.150 nan 0.000 0.457 19 L N -0.403 120.731 121.223 -0.149 0.000 2.395 19 L HA -0.063 4.277 4.340 -0.000 0.000 0.218 19 L C 2.352 179.186 176.870 -0.060 0.000 1.130 19 L CA 1.823 56.634 54.840 -0.049 0.000 0.826 19 L CB -1.807 40.258 42.059 0.010 0.000 0.941 19 L HN 0.405 nan 8.230 nan 0.000 0.451 20 T N -1.130 113.299 114.554 -0.208 0.000 2.746 20 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 20 T C 1.749 176.477 174.700 0.046 0.000 1.039 20 T CA 1.187 63.207 62.100 -0.134 0.000 1.142 20 T CB -0.364 68.360 68.868 -0.240 0.000 0.866 20 T HN 0.345 nan 8.240 nan 0.000 0.444 21 Y N 0.382 120.715 120.300 0.054 0.000 2.574 21 Y HA 0.091 4.641 4.550 -0.000 0.000 0.294 21 Y C 0.641 176.587 175.900 0.076 0.000 1.142 21 Y CA -0.927 57.205 58.100 0.053 0.000 1.314 21 Y CB -0.465 38.017 38.460 0.038 0.000 0.991 21 Y HN 0.149 nan 8.280 nan 0.000 0.555 22 I N -0.141 120.555 120.570 0.210 0.000 2.692 22 I HA -0.180 3.990 4.170 -0.000 0.000 0.284 22 I C 0.121 176.382 176.117 0.240 0.000 1.159 22 I CA -0.423 60.994 61.300 0.195 0.000 1.423 22 I CB -0.102 37.991 38.000 0.156 0.000 1.380 22 I HN 0.075 nan 8.210 nan 0.000 0.580 23 Y N 5.279 125.624 120.300 0.074 0.000 2.674 23 Y HA 0.376 4.926 4.550 -0.000 0.000 0.354 23 Y C 1.175 177.094 175.900 0.032 0.000 1.089 23 Y CA 0.189 58.317 58.100 0.047 0.000 1.444 23 Y CB -0.060 38.424 38.460 0.041 0.000 1.187 23 Y HN 0.815 nan 8.280 nan 0.000 0.523 24 G N 5.437 114.196 108.800 -0.069 0.000 2.143 24 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.175 24 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.175 24 G C -0.587 174.208 174.900 -0.175 0.000 1.004 24 G CA -0.192 44.766 45.100 -0.236 0.000 0.671 24 G HN 0.618 nan 8.290 nan 0.000 0.512 25 I N 0.609 121.159 120.570 -0.033 0.000 2.548 25 I HA 0.604 4.774 4.170 -0.000 0.000 0.287 25 I C 0.547 176.671 176.117 0.011 0.000 1.103 25 I CA -0.458 60.840 61.300 -0.003 0.000 1.049 25 I CB 1.940 40.010 38.000 0.117 0.000 1.232 25 I HN 0.196 nan 8.210 nan 0.000 0.429 26 G N 3.171 111.960 108.800 -0.018 0.000 2.788 26 G HA2 0.353 4.313 3.960 -0.000 0.000 0.293 26 G HA3 0.353 4.313 3.960 -0.000 0.000 0.293 26 G C 0.359 175.258 174.900 -0.003 0.000 1.305 26 G CA -0.398 44.699 45.100 -0.006 0.000 1.005 26 G HN 0.524 nan 8.290 nan 0.000 0.496 27 K N -0.429 119.969 120.400 -0.004 0.000 2.242 27 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 27 K C 2.390 178.997 176.600 0.012 0.000 1.045 27 K CA 2.378 58.665 56.287 -0.001 0.000 0.930 27 K CB -0.476 32.023 32.500 -0.002 0.000 0.726 27 K HN 0.481 nan 8.250 nan 0.000 0.462 28 A N 0.426 123.249 122.820 0.004 0.000 1.823 28 A HA -0.080 4.240 4.320 -0.000 0.000 0.214 28 A C 1.926 179.536 177.584 0.043 0.000 1.225 28 A CA 1.482 53.525 52.037 0.011 0.000 0.604 28 A CB -0.530 18.460 19.000 -0.016 0.000 0.878 28 A HN 0.317 nan 8.150 nan 0.000 0.450 29 R N -0.137 120.374 120.500 0.019 0.000 2.377 29 R HA 0.013 4.353 4.340 -0.000 0.000 0.207 29 R C 1.853 178.292 176.300 0.230 0.000 1.075 29 R CA 0.497 56.666 56.100 0.116 0.000 1.035 29 R CB -0.349 29.878 30.300 -0.121 0.000 0.857 29 R HN 0.565 nan 8.270 nan 0.000 0.475 30 A N 1.279 124.173 122.820 0.123 0.000 1.864 30 A HA -0.059 4.261 4.320 -0.000 0.000 0.213 30 A C 1.730 179.371 177.584 0.096 0.000 1.266 30 A CA 0.641 52.739 52.037 0.103 0.000 0.612 30 A CB -0.109 18.915 19.000 0.040 0.000 0.940 30 A HN 0.101 nan 8.150 nan 0.000 0.463 31 K N -0.184 120.255 120.400 0.066 0.000 2.020 31 K HA -0.218 4.102 4.320 -0.000 0.000 0.212 31 K C 2.085 178.731 176.600 0.077 0.000 1.050 31 K CA 1.553 57.871 56.287 0.051 0.000 0.929 31 K CB -0.285 32.238 32.500 0.038 0.000 0.714 31 K HN 0.468 nan 8.250 nan 0.000 0.443 32 E N 0.786 121.057 120.200 0.119 0.000 2.103 32 E HA -0.302 4.048 4.350 -0.000 0.000 0.229 32 E C 1.995 178.717 176.600 0.203 0.000 1.061 32 E CA 2.084 58.593 56.400 0.181 0.000 0.916 32 E CB -0.381 29.481 29.700 0.271 0.000 0.806 32 E HN 0.323 nan 8.360 nan 0.000 0.489 33 A N 1.162 124.170 122.820 0.312 0.000 1.958 33 A HA -0.176 4.144 4.320 -0.000 0.000 0.221 33 A C 2.358 179.955 177.584 0.022 0.000 1.178 33 A CA 1.506 53.727 52.037 0.306 0.000 0.642 33 A CB -0.704 18.494 19.000 0.330 0.000 0.816 33 A HN 0.380 nan 8.150 nan 0.000 0.453 34 L N -0.399 120.843 121.223 0.032 0.000 2.693 34 L HA -0.053 4.287 4.340 -0.000 0.000 0.242 34 L C 2.038 178.870 176.870 -0.064 0.000 1.157 34 L CA 1.092 55.916 54.840 -0.025 0.000 0.929 34 L CB -0.516 41.544 42.059 0.001 0.000 1.103 34 L HN 0.830 nan 8.230 nan 0.000 0.430 35 E N -0.923 119.217 120.200 -0.101 0.000 2.354 35 E HA -0.001 4.349 4.350 -0.000 0.000 0.203 35 E C 0.985 177.466 176.600 -0.199 0.000 0.841 35 E CA -0.348 55.989 56.400 -0.105 0.000 1.046 35 E CB 0.230 29.899 29.700 -0.051 0.000 1.040 35 E HN -0.009 nan 8.360 nan 0.000 0.504 36 K N 1.354 121.525 120.400 -0.381 0.000 2.745 36 K HA 0.157 4.477 4.320 -0.000 0.000 0.223 36 K C 0.297 176.520 176.600 -0.628 0.000 1.057 36 K CA 0.759 56.699 56.287 -0.579 0.000 1.217 36 K CB 0.740 32.664 32.500 -0.960 0.000 0.993 36 K HN 0.476 nan 8.250 nan 0.000 0.478 37 T N -6.314 108.022 114.554 -0.364 0.000 3.419 37 T HA 0.069 4.419 4.350 -0.000 0.000 0.291 37 T C 0.935 175.553 174.700 -0.136 0.000 0.865 37 T CA 0.069 62.028 62.100 -0.235 0.000 0.861 37 T CB -0.102 68.642 68.868 -0.206 0.000 1.229 37 T HN 0.178 nan 8.240 nan 0.000 0.727 38 G N 2.216 110.940 108.800 -0.127 0.000 2.306 38 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.274 38 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.274 38 G C -0.171 174.694 174.900 -0.057 0.000 0.890 38 G CA 0.490 45.542 45.100 -0.079 0.000 1.298 38 G HN 0.814 nan 8.290 nan 0.000 0.445 39 I N 0.416 120.956 120.570 -0.050 0.000 2.447 39 I HA 0.152 4.322 4.170 -0.000 0.000 0.287 39 I C 0.372 176.476 176.117 -0.023 0.000 1.023 39 I CA -1.250 60.030 61.300 -0.033 0.000 1.083 39 I CB 1.617 39.600 38.000 -0.029 0.000 1.245 39 I HN 0.212 nan 8.210 nan 0.000 0.434 40 N N 8.234 126.924 118.700 -0.018 0.000 2.132 40 N HA -0.067 4.673 4.740 -0.000 0.000 0.280 40 N C -1.902 173.602 175.510 -0.010 0.000 1.318 40 N CA -0.371 52.671 53.050 -0.013 0.000 0.822 40 N CB 0.803 39.284 38.487 -0.011 0.000 1.058 40 N HN 0.296 nan 8.380 nan 0.000 0.489 41 P HA 0.025 nan 4.420 nan 0.000 0.214 41 P C -0.592 176.704 177.300 -0.007 0.000 1.162 41 P CA 0.922 64.018 63.100 -0.006 0.000 0.871 41 P CB 0.106 31.804 31.700 -0.005 0.000 0.783 42 A N 0.254 123.070 122.820 -0.006 0.000 2.797 42 A HA 0.424 4.744 4.320 -0.000 0.000 0.296 42 A C 0.541 178.123 177.584 -0.004 0.000 1.580 42 A CA 0.646 52.680 52.037 -0.005 0.000 1.277 42 A CB -1.351 17.647 19.000 -0.003 0.000 1.101 42 A HN 0.320 nan 8.150 nan 0.000 0.562 43 T N -0.833 113.718 114.554 -0.004 0.000 2.634 43 T HA 0.720 5.070 4.350 -0.000 0.000 0.247 43 T C -0.550 174.150 174.700 -0.000 0.000 1.061 43 T CA -0.898 61.201 62.100 -0.002 0.000 1.221 43 T CB 0.931 69.798 68.868 -0.003 0.000 1.782 43 T HN 0.471 nan 8.240 nan 0.000 0.437 44 R N -0.727 119.774 120.500 0.001 0.000 2.716 44 R HA 0.596 4.936 4.340 -0.000 0.000 0.271 44 R C 0.871 177.175 176.300 0.006 0.000 1.028 44 R CA -0.595 55.508 56.100 0.005 0.000 0.883 44 R CB 1.299 31.603 30.300 0.008 0.000 1.250 44 R HN 0.405 nan 8.270 nan 0.000 0.465 45 V N 2.046 121.966 119.914 0.010 0.000 2.548 45 V HA -0.259 3.861 4.120 -0.000 0.000 0.249 45 V C 2.176 178.277 176.094 0.012 0.000 1.055 45 V CA 2.198 64.506 62.300 0.013 0.000 1.065 45 V CB -0.589 31.246 31.823 0.020 0.000 0.681 45 V HN 0.669 nan 8.190 nan 0.000 0.462 46 K N 2.294 122.701 120.400 0.012 0.000 1.969 46 K HA -0.164 4.156 4.320 -0.000 0.000 0.220 46 K C 0.516 177.120 176.600 0.008 0.000 1.040 46 K CA 1.524 57.818 56.287 0.011 0.000 0.981 46 K CB -1.127 31.380 32.500 0.011 0.000 0.746 46 K HN 0.530 nan 8.250 nan 0.000 0.444 47 D N 2.556 122.960 120.400 0.006 0.000 2.383 47 D HA 0.223 4.863 4.640 -0.000 0.000 0.275 47 D C 0.177 176.479 176.300 0.003 0.000 1.344 47 D CA 0.337 54.339 54.000 0.004 0.000 0.984 47 D CB 0.024 40.826 40.800 0.003 0.000 1.104 47 D HN 0.530 nan 8.370 nan 0.000 0.524 48 L N -1.163 120.062 121.223 0.002 0.000 3.067 48 L HA 0.443 4.783 4.340 -0.000 0.000 0.252 48 L C -1.583 175.288 176.870 0.001 0.000 0.984 48 L CA -0.913 53.927 54.840 0.001 0.000 1.032 48 L CB 1.258 43.318 42.059 0.002 0.000 1.505 48 L HN 0.174 nan 8.230 nan 0.000 0.408 49 T N 0.436 114.989 114.554 -0.001 0.000 2.943 49 T HA 0.373 4.723 4.350 -0.000 0.000 0.284 49 T C 0.563 175.263 174.700 0.000 0.000 1.015 49 T CA -0.356 61.743 62.100 -0.001 0.000 1.042 49 T CB 1.611 70.478 68.868 -0.003 0.000 1.055 49 T HN 0.712 nan 8.240 nan 0.000 0.500 50 E N 1.289 121.489 120.200 0.001 0.000 2.204 50 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 50 E C 2.071 178.670 176.600 -0.000 0.000 0.989 50 E CA 0.743 57.144 56.400 0.002 0.000 0.824 50 E CB -0.623 29.079 29.700 0.002 0.000 0.756 50 E HN 0.705 nan 8.360 nan 0.000 0.477 51 A N 1.230 124.049 122.820 -0.003 0.000 2.216 51 A HA -0.140 4.180 4.320 -0.000 0.000 0.214 51 A C 1.770 179.349 177.584 -0.007 0.000 1.160 51 A CA 0.961 52.995 52.037 -0.005 0.000 0.725 51 A CB -0.244 18.753 19.000 -0.006 0.000 0.784 51 A HN 0.253 nan 8.150 nan 0.000 0.472 52 E N -0.985 119.212 120.200 -0.005 0.000 2.206 52 E HA 0.031 4.381 4.350 -0.000 0.000 0.195 52 E C 1.737 178.336 176.600 -0.002 0.000 0.935 52 E CA 0.594 56.989 56.400 -0.007 0.000 0.875 52 E CB -0.140 29.556 29.700 -0.007 0.000 0.841 52 E HN 0.300 nan 8.360 nan 0.000 0.477 53 V N 1.798 121.713 119.914 0.002 0.000 2.244 53 V HA -0.228 3.892 4.120 -0.000 0.000 0.244 53 V C 2.422 178.520 176.094 0.007 0.000 1.042 53 V CA 1.451 63.755 62.300 0.007 0.000 1.006 53 V CB -0.442 31.386 31.823 0.009 0.000 0.641 53 V HN 0.086 nan 8.190 nan 0.000 0.446 54 V N 0.233 120.150 119.914 0.004 0.000 2.233 54 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 54 V C 2.568 178.664 176.094 0.002 0.000 1.050 54 V CA 2.615 64.917 62.300 0.003 0.000 1.010 54 V CB -0.894 30.929 31.823 0.001 0.000 0.637 54 V HN 0.495 nan 8.190 nan 0.000 0.444 55 R N -0.456 120.044 120.500 -0.001 0.000 2.117 55 R HA -0.195 4.145 4.340 -0.000 0.000 0.243 55 R C 2.334 178.638 176.300 0.007 0.000 1.143 55 R CA 1.719 57.818 56.100 -0.002 0.000 0.968 55 R CB -0.313 29.979 30.300 -0.013 0.000 0.863 55 R HN 0.440 nan 8.270 nan 0.000 0.444 56 L N 1.034 122.262 121.223 0.008 0.000 1.988 56 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 56 L C 2.298 179.188 176.870 0.034 0.000 1.071 56 L CA 1.863 56.716 54.840 0.022 0.000 0.744 56 L CB -0.914 41.155 42.059 0.017 0.000 0.893 56 L HN 0.251 nan 8.230 nan 0.000 0.433 57 R N -0.504 120.007 120.500 0.017 0.000 2.285 57 R HA -0.132 4.208 4.340 -0.000 0.000 0.213 57 R C 1.878 178.168 176.300 -0.018 0.000 1.068 57 R CA 0.562 56.664 56.100 0.004 0.000 1.004 57 R CB 0.208 30.513 30.300 0.008 0.000 0.873 57 R HN 0.415 nan 8.270 nan 0.000 0.467 58 E N -0.366 119.833 120.200 -0.002 0.000 2.046 58 E HA -0.186 4.164 4.350 -0.000 0.000 0.190 58 E C 1.386 177.971 176.600 -0.024 0.000 0.982 58 E CA 0.986 57.379 56.400 -0.011 0.000 0.800 58 E CB -0.362 29.342 29.700 0.006 0.000 0.756 58 E HN 0.326 nan 8.360 nan 0.000 0.449 59 Y N 1.761 121.971 120.300 -0.150 0.000 2.084 59 Y HA -0.218 4.332 4.550 -0.000 0.000 0.279 59 Y C 2.289 177.974 175.900 -0.359 0.000 1.119 59 Y CA 1.196 59.157 58.100 -0.232 0.000 1.101 59 Y CB -0.770 37.565 38.460 -0.210 0.000 0.989 59 Y HN -0.231 nan 8.280 nan 0.000 0.484 60 V N 0.886 120.636 119.914 -0.272 0.000 2.244 60 V HA -0.417 3.703 4.120 -0.000 0.000 0.248 60 V C 2.070 177.937 176.094 -0.378 0.000 1.038 60 V CA 2.507 64.579 62.300 -0.380 0.000 1.026 60 V CB -1.033 30.751 31.823 -0.065 0.000 0.660 60 V HN 0.517 nan 8.190 nan 0.000 0.472 61 E N -0.029 120.078 120.200 -0.155 0.000 2.527 61 E HA -0.154 4.196 4.350 -0.000 0.000 0.204 61 E C 0.645 177.165 176.600 -0.132 0.000 1.132 61 E CA 0.547 56.891 56.400 -0.094 0.000 0.905 61 E CB -0.194 29.491 29.700 -0.026 0.000 0.875 61 E HN 0.593 nan 8.360 nan 0.000 0.548 62 N N -1.433 117.123 118.700 -0.241 0.000 2.453 62 N HA 0.101 4.841 4.740 -0.000 0.000 0.267 62 N C -0.492 174.831 175.510 -0.312 0.000 1.482 62 N CA 0.026 52.954 53.050 -0.204 0.000 0.841 62 N CB 0.787 39.203 38.487 -0.120 0.000 1.408 62 N HN -0.079 nan 8.380 nan 0.000 0.490 63 T N -1.363 112.859 114.554 -0.553 0.000 3.397 63 T HA 0.197 4.547 4.350 -0.000 0.000 0.233 63 T C 0.228 174.701 174.700 -0.378 0.000 0.969 63 T CA 0.343 62.039 62.100 -0.673 0.000 1.316 63 T CB 0.266 68.264 68.868 -1.451 0.000 1.175 63 T HN 0.333 nan 8.240 nan 0.000 0.381 64 W N 3.230 124.406 121.300 -0.206 0.000 2.600 64 W HA 0.711 5.371 4.660 0.000 0.000 0.517 64 W C -0.480 175.976 176.519 -0.105 0.000 1.750 64 W CA -1.296 55.967 57.345 -0.136 0.000 1.805 64 W CB -0.290 29.090 29.460 -0.133 0.000 2.314 64 W HN 0.080 nan 8.180 nan 0.000 0.726 65 K N 1.132 121.732 120.400 0.334 0.000 2.292 65 K HA 0.767 5.087 4.320 -0.000 0.000 0.257 65 K C -1.161 175.492 176.600 0.087 0.000 0.940 65 K CA -0.923 55.460 56.287 0.159 0.000 0.811 65 K CB 1.787 34.322 32.500 0.058 0.000 1.120 65 K HN 0.880 nan 8.250 nan 0.000 0.428 66 L N 2.054 123.226 121.223 -0.085 0.000 5.451 66 L HA -0.096 4.244 4.340 -0.000 0.000 0.360 66 L C -1.725 175.166 176.870 0.035 0.000 1.197 66 L CA -0.007 54.824 54.840 -0.015 0.000 0.843 66 L CB 0.073 42.274 42.059 0.237 0.000 1.623 66 L HN 1.138 nan 8.230 nan 0.000 0.623 67 E N 3.079 123.309 120.200 0.050 0.000 7.817 67 E HA -0.035 4.315 4.350 -0.000 0.000 0.465 67 E C 1.100 177.890 176.600 0.316 0.000 0.577 67 E CA 2.422 59.051 56.400 0.381 0.000 1.011 67 E CB -0.462 29.384 29.700 0.243 0.000 0.978 67 E HN 1.608 nan 8.360 nan 0.000 0.274 68 G N 3.734 112.783 108.800 0.416 0.000 3.130 68 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.309 68 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.309 68 G C 0.471 175.469 174.900 0.162 0.000 1.284 68 G CA 1.909 47.147 45.100 0.231 0.000 1.295 68 G HN 1.266 nan 8.290 nan 0.000 1.019 69 E N -1.597 118.664 120.200 0.103 0.000 4.201 69 E HA 0.186 4.536 4.350 -0.000 0.000 0.384 69 E C 0.659 177.288 176.600 0.049 0.000 1.071 69 E CA 0.303 56.740 56.400 0.063 0.000 0.820 69 E CB -0.458 29.274 29.700 0.053 0.000 1.222 69 E HN 0.955 nan 8.360 nan 0.000 0.546 70 L N 2.884 124.115 121.223 0.013 0.000 3.451 70 L HA -0.464 3.876 4.340 -0.000 0.000 0.057 70 L C 2.182 179.067 176.870 0.025 0.000 4.371 70 L CA 2.989 57.775 54.840 -0.091 0.000 0.630 70 L CB -0.762 41.087 42.059 -0.350 0.000 3.504 70 L HN 0.819 nan 8.230 nan 0.000 0.659 71 R N -0.167 120.515 120.500 0.303 0.000 2.159 71 R HA -0.242 4.098 4.340 -0.000 0.000 0.249 71 R C 2.027 178.427 176.300 0.167 0.000 1.136 71 R CA 2.810 59.157 56.100 0.411 0.000 0.951 71 R CB -0.838 29.702 30.300 0.400 0.000 0.876 71 R HN 0.703 nan 8.270 nan 0.000 0.440 72 A N 0.123 123.013 122.820 0.117 0.000 1.877 72 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 72 A C 2.171 179.782 177.584 0.044 0.000 1.186 72 A CA 1.727 53.804 52.037 0.066 0.000 0.620 72 A CB -0.767 18.264 19.000 0.053 0.000 0.822 72 A HN 0.642 nan 8.150 nan 0.000 0.443 73 E N -0.008 120.210 120.200 0.031 0.000 2.058 73 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 73 E C 1.932 178.538 176.600 0.010 0.000 0.997 73 E CA 1.660 58.066 56.400 0.011 0.000 0.801 73 E CB -0.229 29.468 29.700 -0.006 0.000 0.746 73 E HN 0.314 nan 8.360 nan 0.000 0.450 74 V N 1.649 121.574 119.914 0.018 0.000 2.231 74 V HA -0.374 3.746 4.120 -0.000 0.000 0.250 74 V C 2.560 178.673 176.094 0.031 0.000 1.058 74 V CA 2.250 64.565 62.300 0.025 0.000 1.022 74 V CB -1.151 30.706 31.823 0.057 0.000 0.640 74 V HN 0.495 nan 8.190 nan 0.000 0.445 75 A N -0.091 122.755 122.820 0.044 0.000 1.851 75 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 75 A C 2.483 180.080 177.584 0.022 0.000 1.195 75 A CA 2.703 54.763 52.037 0.039 0.000 0.622 75 A CB -1.151 17.873 19.000 0.040 0.000 0.831 75 A HN 0.678 nan 8.150 nan 0.000 0.444 76 A N 0.608 123.438 122.820 0.017 0.000 1.884 76 A HA -0.320 4.000 4.320 -0.000 0.000 0.219 76 A C 1.946 179.527 177.584 -0.005 0.000 1.197 76 A CA 2.175 54.216 52.037 0.006 0.000 0.637 76 A CB -0.949 18.055 19.000 0.006 0.000 0.827 76 A HN 0.657 nan 8.150 nan 0.000 0.450 77 N N 0.237 118.931 118.700 -0.010 0.000 2.043 77 N HA -0.165 4.575 4.740 -0.000 0.000 0.193 77 N C 1.799 177.283 175.510 -0.043 0.000 1.037 77 N CA 1.902 54.936 53.050 -0.027 0.000 0.851 77 N CB -0.624 37.846 38.487 -0.029 0.000 1.027 77 N HN 0.614 nan 8.380 nan 0.000 0.422 78 I N 1.697 122.246 120.570 -0.035 0.000 2.163 78 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 78 I C 2.234 178.326 176.117 -0.042 0.000 1.085 78 I CA 1.298 62.564 61.300 -0.056 0.000 1.347 78 I CB -0.308 37.706 38.000 0.022 0.000 1.044 78 I HN 0.141 nan 8.210 nan 0.000 0.408 79 K N 0.697 121.091 120.400 -0.010 0.000 1.980 79 K HA -0.297 4.023 4.320 -0.000 0.000 0.223 79 K C 2.196 178.786 176.600 -0.017 0.000 1.052 79 K CA 2.080 58.365 56.287 -0.004 0.000 0.974 79 K CB -0.538 31.963 32.500 0.002 0.000 0.734 79 K HN 0.209 nan 8.250 nan 0.000 0.447 80 R N 1.552 122.040 120.500 -0.020 0.000 2.174 80 R HA -0.189 4.151 4.340 -0.000 0.000 0.253 80 R C 2.050 178.330 176.300 -0.034 0.000 1.165 80 R CA 1.473 57.559 56.100 -0.023 0.000 0.984 80 R CB -0.539 29.747 30.300 -0.023 0.000 0.873 80 R HN 0.235 nan 8.270 nan 0.000 0.456 81 L N 1.472 122.661 121.223 -0.057 0.000 2.661 81 L HA -0.181 4.159 4.340 -0.000 0.000 0.236 81 L C 2.461 179.299 176.870 -0.053 0.000 1.176 81 L CA 0.601 55.394 54.840 -0.079 0.000 0.836 81 L CB -0.666 41.301 42.059 -0.153 0.000 0.960 81 L HN 0.432 nan 8.230 nan 0.000 0.455 82 M N -0.338 119.244 119.600 -0.029 0.000 2.476 82 M HA -0.028 4.452 4.480 -0.000 0.000 0.262 82 M C 1.149 177.447 176.300 -0.004 0.000 1.111 82 M CA 1.345 56.639 55.300 -0.010 0.000 1.127 82 M CB -0.773 31.827 32.600 -0.000 0.000 1.376 82 M HN 0.291 nan 8.290 nan 0.000 0.465 83 D N 2.723 123.118 120.400 -0.008 0.000 3.344 83 D HA -0.325 4.315 4.640 -0.000 0.000 0.544 83 D C 1.140 177.441 176.300 0.002 0.000 0.547 83 D CA 2.901 56.898 54.000 -0.004 0.000 1.335 83 D CB -1.126 39.671 40.800 -0.006 0.000 0.245 83 D HN 0.513 nan 8.370 nan 0.000 0.211 84 I N -0.398 120.176 120.570 0.006 0.000 4.665 84 I HA 0.521 4.691 4.170 -0.000 0.000 0.360 84 I C 1.378 177.505 176.117 0.017 0.000 1.259 84 I CA 0.723 62.029 61.300 0.010 0.000 1.301 84 I CB 0.624 38.630 38.000 0.008 0.000 1.746 84 I HN 0.650 nan 8.210 nan 0.000 0.598 85 G N 0.109 108.922 108.800 0.021 0.000 3.326 85 G HA2 0.062 4.022 3.960 -0.000 0.000 0.138 85 G HA3 0.062 4.022 3.960 -0.000 0.000 0.138 85 G C -0.054 174.872 174.900 0.043 0.000 1.172 85 G CA 0.505 45.627 45.100 0.036 0.000 1.485 85 G HN 0.073 nan 8.290 nan 0.000 0.725 86 C N 1.174 120.502 119.300 0.046 0.000 2.877 86 C HA -0.206 4.254 4.460 -0.000 0.000 0.269 86 C C 1.647 176.673 174.990 0.061 0.000 1.132 86 C CA 0.261 59.301 59.018 0.037 0.000 2.588 86 C CB -2.519 25.216 27.740 -0.010 0.000 1.574 86 C HN 1.439 nan 8.230 nan 0.000 0.439 87 Y N 2.870 123.168 120.300 -0.003 0.000 2.228 87 Y HA -0.233 4.317 4.550 0.000 0.000 0.285 87 Y C 2.202 178.107 175.900 0.008 0.000 1.178 87 Y CA 2.653 60.756 58.100 0.004 0.000 1.202 87 Y CB -0.458 38.005 38.460 0.005 0.000 0.974 87 Y HN 0.803 nan 8.280 nan 0.000 0.527 88 R N -0.051 120.273 120.500 -0.293 0.000 2.075 88 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 88 R C 2.581 178.744 176.300 -0.229 0.000 1.126 88 R CA 1.331 57.217 56.100 -0.356 0.000 0.963 88 R CB -0.911 29.271 30.300 -0.197 0.000 0.858 88 R HN 0.519 nan 8.270 nan 0.000 0.435 89 G N 1.677 110.387 108.800 -0.151 0.000 2.469 89 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.220 89 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.220 89 G C 1.017 175.875 174.900 -0.070 0.000 1.136 89 G CA 0.786 45.801 45.100 -0.141 0.000 0.759 89 G HN 0.153 nan 8.290 nan 0.000 0.562 90 L N -1.971 119.237 121.223 -0.025 0.000 2.347 90 L HA 0.120 4.460 4.340 -0.000 0.000 0.172 90 L C 2.088 178.996 176.870 0.063 0.000 1.009 90 L CA -0.115 54.749 54.840 0.041 0.000 0.974 90 L CB -0.098 42.014 42.059 0.089 0.000 1.427 90 L HN 0.162 nan 8.230 nan 0.000 0.507 91 R N -1.249 119.288 120.500 0.061 0.000 4.074 91 R HA -0.294 4.046 4.340 -0.000 0.000 0.379 91 R C 1.586 177.920 176.300 0.056 0.000 0.711 91 R CA 2.223 58.353 56.100 0.050 0.000 1.712 91 R CB -1.819 28.493 30.300 0.020 0.000 2.173 91 R HN 0.711 nan 8.270 nan 0.000 0.449 92 H N -0.817 118.233 119.070 -0.034 0.000 2.439 92 H HA 0.234 4.790 4.556 -0.000 0.000 0.299 92 H C 1.986 177.308 175.328 -0.011 0.000 1.033 92 H CA 1.236 57.270 56.048 -0.023 0.000 1.348 92 H CB 0.023 29.768 29.762 -0.028 0.000 1.449 92 H HN 0.010 nan 8.280 nan 0.000 0.544 93 R N 0.235 120.814 120.500 0.131 0.000 2.120 93 R HA -0.014 4.326 4.340 -0.000 0.000 0.234 93 R C 1.622 177.952 176.300 0.050 0.000 1.123 93 R CA 1.106 57.250 56.100 0.073 0.000 0.975 93 R CB 0.158 30.494 30.300 0.059 0.000 0.866 93 R HN 0.023 nan 8.270 nan 0.000 0.446 94 R N -1.705 118.823 120.500 0.047 0.000 2.446 94 R HA 0.224 4.564 4.340 -0.000 0.000 0.254 94 R C 0.244 176.551 176.300 0.013 0.000 0.918 94 R CA 0.785 56.904 56.100 0.031 0.000 1.069 94 R CB 0.771 31.096 30.300 0.041 0.000 1.194 94 R HN 0.217 nan 8.270 nan 0.000 0.534 95 G N 0.991 109.790 108.800 -0.001 0.000 2.160 95 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 95 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 95 G C -0.424 174.450 174.900 -0.043 0.000 1.022 95 G CA 0.351 45.425 45.100 -0.042 0.000 0.741 95 G HN 0.214 nan 8.290 nan 0.000 0.508 96 L N 2.249 123.460 121.223 -0.020 0.000 2.255 96 L HA 0.386 4.726 4.340 -0.000 0.000 0.289 96 L C -1.621 175.235 176.870 -0.023 0.000 1.046 96 L CA -2.130 52.705 54.840 -0.009 0.000 0.816 96 L CB 1.469 43.544 42.059 0.027 0.000 1.197 96 L HN -0.012 nan 8.230 nan 0.000 0.427 97 P HA 0.065 nan 4.420 nan 0.000 0.281 97 P C 0.219 177.512 177.300 -0.012 0.000 1.252 97 P CA -0.219 62.857 63.100 -0.039 0.000 0.778 97 P CB 1.974 33.647 31.700 -0.045 0.000 0.895 98 V N 3.627 123.534 119.914 -0.012 0.000 3.578 98 V HA 0.180 4.300 4.120 -0.000 0.000 0.290 98 V C 1.672 177.747 176.094 -0.031 0.000 1.376 98 V CA 0.481 62.768 62.300 -0.021 0.000 1.083 98 V CB -0.833 31.023 31.823 0.054 0.000 0.911 98 V HN 0.499 nan 8.190 nan 0.000 0.433 99 R N 1.546 122.040 120.500 -0.010 0.000 2.568 99 R HA 0.403 4.743 4.340 -0.000 0.000 0.288 99 R C 0.958 177.259 176.300 0.003 0.000 1.077 99 R CA 0.396 56.493 56.100 -0.006 0.000 1.102 99 R CB 0.303 30.603 30.300 -0.000 0.000 1.278 99 R HN 0.461 nan 8.270 nan 0.000 0.560 100 G N 2.068 110.872 108.800 0.007 0.000 2.686 100 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.211 100 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.211 100 G C -0.666 174.247 174.900 0.022 0.000 0.829 100 G CA -0.262 44.855 45.100 0.027 0.000 0.993 100 G HN 0.384 nan 8.290 nan 0.000 0.330 101 Q N 0.388 120.202 119.800 0.024 0.000 2.353 101 Q HA 0.425 4.765 4.340 -0.000 0.000 0.275 101 Q C 0.177 176.189 176.000 0.020 0.000 1.029 101 Q CA -1.134 54.679 55.803 0.017 0.000 0.848 101 Q CB 2.058 30.802 28.738 0.009 0.000 1.390 101 Q HN 0.545 nan 8.270 nan 0.000 0.401 102 R N 1.353 121.863 120.500 0.017 0.000 2.637 102 R HA -0.036 4.304 4.340 -0.000 0.000 0.331 102 R C 1.200 177.508 176.300 0.014 0.000 1.166 102 R CA 0.582 56.691 56.100 0.016 0.000 0.993 102 R CB -0.050 30.257 30.300 0.012 0.000 1.012 102 R HN 0.710 nan 8.270 nan 0.000 0.461 103 T N -0.436 114.129 114.554 0.017 0.000 3.155 103 T HA -0.137 4.213 4.350 -0.000 0.000 0.264 103 T C 1.661 176.368 174.700 0.011 0.000 1.160 103 T CA 0.509 62.618 62.100 0.014 0.000 1.075 103 T CB -0.100 68.780 68.868 0.020 0.000 0.921 103 T HN 0.526 nan 8.240 nan 0.000 0.533 104 R N 1.517 122.024 120.500 0.011 0.000 2.200 104 R HA -0.064 4.276 4.340 -0.000 0.000 0.234 104 R C 1.315 177.618 176.300 0.006 0.000 1.127 104 R CA 1.631 57.736 56.100 0.008 0.000 0.989 104 R CB -0.221 30.083 30.300 0.008 0.000 0.869 104 R HN 0.735 nan 8.270 nan 0.000 0.459 105 T N -3.435 111.122 114.554 0.005 0.000 2.544 105 T HA 0.196 4.546 4.350 -0.000 0.000 0.231 105 T C -0.624 174.077 174.700 0.001 0.000 0.794 105 T CA -0.795 61.307 62.100 0.003 0.000 1.261 105 T CB -0.098 68.771 68.868 0.002 0.000 1.525 105 T HN 0.122 nan 8.240 nan 0.000 0.477 106 N N 1.426 120.127 118.700 0.000 0.000 2.052 106 N HA 0.338 5.078 4.740 -0.000 0.000 0.283 106 N C 0.347 175.855 175.510 -0.003 0.000 1.272 106 N CA 0.954 54.003 53.050 -0.002 0.000 0.810 106 N CB 0.124 38.610 38.487 -0.002 0.000 1.042 106 N HN 1.023 nan 8.380 nan 0.000 0.483 107 A N 1.062 123.879 122.820 -0.006 0.000 2.408 107 A HA 0.123 4.443 4.320 -0.000 0.000 0.195 107 A C 1.437 179.013 177.584 -0.014 0.000 2.215 107 A CA -0.296 51.735 52.037 -0.009 0.000 1.224 107 A CB -0.167 18.828 19.000 -0.007 0.000 0.924 107 A HN 0.405 nan 8.150 nan 0.000 0.450 108 R N 0.780 121.273 120.500 -0.011 0.000 2.196 108 R HA -0.188 4.152 4.340 -0.000 0.000 0.259 108 R C 1.941 178.230 176.300 -0.018 0.000 1.154 108 R CA 2.570 58.662 56.100 -0.013 0.000 0.976 108 R CB -1.712 28.582 30.300 -0.010 0.000 0.888 108 R HN 0.564 nan 8.270 nan 0.000 0.453 109 T N 0.384 114.927 114.554 -0.018 0.000 2.624 109 T HA -0.236 4.114 4.350 -0.000 0.000 0.266 109 T C 1.029 175.710 174.700 -0.032 0.000 1.050 109 T CA 2.115 64.201 62.100 -0.023 0.000 1.163 109 T CB -0.187 68.668 68.868 -0.023 0.000 0.861 109 T HN 0.343 nan 8.240 nan 0.000 0.443 110 R N 1.037 121.515 120.500 -0.038 0.000 2.997 110 R HA 0.418 4.758 4.340 -0.000 0.000 0.358 110 R C -0.399 175.877 176.300 -0.040 0.000 1.191 110 R CA -0.131 55.939 56.100 -0.051 0.000 1.113 110 R CB 0.569 30.822 30.300 -0.078 0.000 1.433 110 R HN 0.146 nan 8.270 nan 0.000 0.584 111 K N -0.067 120.316 120.400 -0.028 0.000 2.589 111 K HA 0.224 4.544 4.320 -0.000 0.000 0.253 111 K C -0.638 175.952 176.600 -0.017 0.000 0.974 111 K CA -0.582 55.692 56.287 -0.021 0.000 0.835 111 K CB 1.771 34.261 32.500 -0.016 0.000 1.272 111 K HN 0.334 nan 8.250 nan 0.000 0.444 112 G N 5.817 114.608 108.800 -0.015 0.000 2.404 112 G HA2 0.168 4.128 3.960 -0.000 0.000 0.289 112 G HA3 0.168 4.128 3.960 -0.000 0.000 0.289 112 G C -2.009 172.885 174.900 -0.010 0.000 1.074 112 G CA -0.481 44.612 45.100 -0.012 0.000 1.210 112 G HN 0.610 nan 8.290 nan 0.000 0.434 113 P HA -0.215 nan 4.420 nan 0.000 0.026 113 P C 0.068 177.364 177.300 -0.007 0.000 0.766 113 P CA 0.473 63.568 63.100 -0.008 0.000 1.034 113 P CB -0.351 31.343 31.700 -0.009 0.000 1.892 114 R N 2.505 123.001 120.500 -0.006 0.000 2.730 114 R HA -0.141 4.199 4.340 -0.000 0.000 0.327 114 R C 1.701 177.998 176.300 -0.004 0.000 0.825 114 R CA 0.604 56.701 56.100 -0.005 0.000 1.130 114 R CB 0.008 30.306 30.300 -0.004 0.000 0.883 114 R HN 0.481 nan 8.270 nan 0.000 0.407 115 K N 2.449 122.847 120.400 -0.004 0.000 2.616 115 K HA -0.083 4.237 4.320 -0.000 0.000 0.192 115 K C 0.978 177.577 176.600 -0.003 0.000 1.031 115 K CA 0.469 56.754 56.287 -0.003 0.000 1.004 115 K CB -0.199 32.299 32.500 -0.003 0.000 0.810 115 K HN 0.690 nan 8.250 nan 0.000 0.497 116 T N 0.720 115.273 114.554 -0.002 0.000 8.188 116 T HA -0.346 4.004 4.350 -0.000 0.000 0.253 116 T C 0.662 175.361 174.700 -0.001 0.000 1.618 116 T CA 1.617 63.716 62.100 -0.002 0.000 1.500 116 T CB -1.126 67.741 68.868 -0.002 0.000 1.763 116 T HN 0.217 nan 8.240 nan 0.000 0.450 117 V N -0.046 119.867 119.914 -0.001 0.000 3.760 117 V HA 0.148 4.268 4.120 -0.000 0.000 0.535 117 V C 0.189 176.283 176.094 -0.001 0.000 0.682 117 V CA 1.272 63.572 62.300 -0.001 0.000 2.097 117 V CB -1.217 30.605 31.823 -0.001 0.000 2.497 117 V HN 2.191 nan 8.190 nan 0.000 0.518 118 A N 0.967 123.787 122.820 -0.000 0.000 3.963 118 A HA 0.994 5.314 4.320 -0.000 0.000 0.283 118 A C 0.733 178.317 177.584 -0.000 0.000 1.085 118 A CA 0.358 52.395 52.037 -0.000 0.000 0.591 118 A CB 0.789 19.789 19.000 -0.000 0.000 1.632 118 A HN 2.651 nan 8.150 nan 0.000 0.761 119 G N -1.277 107.523 108.800 -0.000 0.000 4.554 119 G HA2 0.269 4.229 3.960 -0.000 0.000 0.210 119 G HA3 0.269 4.229 3.960 -0.000 0.000 0.210 119 G C -0.482 174.418 174.900 0.000 0.000 0.674 119 G CA 0.068 45.169 45.100 0.000 0.000 0.801 119 G HN 0.395 nan 8.290 nan 0.000 0.555 120 K N 1.929 122.329 120.400 0.000 0.000 2.521 120 K HA 0.458 4.778 4.320 -0.000 0.000 0.248 120 K C 0.108 176.708 176.600 -0.000 0.000 0.978 120 K CA -0.280 56.007 56.287 0.000 0.000 0.947 120 K CB 1.487 33.987 32.500 0.000 0.000 1.165 120 K HN 0.307 nan 8.250 nan 0.000 0.445 121 K N 1.684 122.084 120.400 -0.000 0.000 2.627 121 K HA 0.432 4.752 4.320 -0.000 0.000 0.269 121 K C 0.040 176.639 176.600 -0.000 0.000 1.029 121 K CA -0.551 55.736 56.287 -0.000 0.000 1.026 121 K CB 0.655 33.154 32.500 -0.000 0.000 1.350 121 K HN 0.267 nan 8.250 nan 0.000 0.506 122 K N -1.111 119.289 120.400 -0.000 0.000 2.556 122 K HA 0.533 4.853 4.320 -0.000 0.000 0.289 122 K C -1.766 174.834 176.600 -0.000 0.000 1.040 122 K CA -1.009 55.278 56.287 -0.000 0.000 0.894 122 K CB 1.962 34.462 32.500 -0.000 0.000 1.547 122 K HN 0.577 nan 8.250 nan 0.000 0.417 123 A N 2.119 124.939 122.820 -0.000 0.000 2.304 123 A HA 0.555 4.875 4.320 -0.000 0.000 0.314 123 A C -1.711 175.873 177.584 -0.000 0.000 1.187 123 A CA -1.032 51.005 52.037 -0.000 0.000 0.810 123 A CB -0.018 18.982 19.000 -0.000 0.000 1.183 123 A HN 0.635 nan 8.150 nan 0.000 0.487 124 P HA 0.206 nan 4.420 nan 0.000 0.330 124 P C -0.640 176.660 177.300 -0.000 0.000 1.434 124 P CA -0.442 62.658 63.100 -0.000 0.000 0.873 124 P CB 0.027 31.727 31.700 -0.000 0.000 2.146 125 R N -1.196 119.303 120.500 -0.000 0.000 3.188 125 R HA 0.052 4.392 4.340 -0.000 0.000 0.247 125 R C 0.422 176.721 176.300 -0.000 0.000 0.918 125 R CA 1.141 57.241 56.100 -0.000 0.000 0.629 125 R CB -2.654 27.646 30.300 -0.000 0.000 1.087 125 R HN 0.908 nan 8.270 nan 0.000 0.462 126 K N 0.000 120.400 120.400 -0.000 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 nan 56.287 nan 0.000 0.838 126 K CB 0.000 nan 32.500 nan 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543