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 3ms0_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVA 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 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 19.008 19.000 0.014 0.000 0.831 3 R N 2.164 122.673 120.500 0.015 0.000 2.605 3 R HA 0.148 4.488 4.340 -0.000 0.000 0.271 3 R C 0.738 177.055 176.300 0.029 0.000 1.418 3 R CA -0.301 55.811 56.100 0.020 0.000 1.102 3 R CB -0.350 29.960 30.300 0.017 0.000 1.131 3 R HN 0.606 nan 8.270 nan 0.000 0.554 4 I N 1.986 122.579 120.570 0.038 0.000 2.138 4 I HA -0.130 4.040 4.170 -0.000 0.000 0.225 4 I C 1.457 177.608 176.117 0.057 0.000 1.057 4 I CA 0.938 62.269 61.300 0.052 0.000 1.343 4 I CB -1.178 36.861 38.000 0.066 0.000 1.118 4 I HN 0.433 nan 8.210 nan 0.000 0.395 5 A N 0.756 123.617 122.820 0.069 0.000 3.030 5 A HA 0.428 4.748 4.320 -0.000 0.000 0.273 5 A C 1.539 179.157 177.584 0.056 0.000 1.841 5 A CA 0.662 52.743 52.037 0.074 0.000 1.479 5 A CB -1.362 17.697 19.000 0.098 0.000 1.048 5 A HN 0.858 nan 8.150 nan 0.000 0.612 6 G N -0.337 108.489 108.800 0.043 0.000 3.246 6 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.227 6 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.227 6 G C 1.021 175.936 174.900 0.025 0.000 1.291 6 G CA 1.119 46.237 45.100 0.031 0.000 0.900 6 G HN 1.227 nan 8.290 nan 0.000 0.538 7 V N 0.682 120.613 119.914 0.028 0.000 3.305 7 V HA 0.262 4.382 4.120 -0.000 0.000 0.247 7 V C 0.925 177.035 176.094 0.027 0.000 1.426 7 V CA 0.780 63.093 62.300 0.022 0.000 1.162 7 V CB 0.614 32.445 31.823 0.014 0.000 0.961 7 V HN 0.499 nan 8.190 nan 0.000 0.449 8 E N 1.282 121.506 120.200 0.041 0.000 2.413 8 E HA 0.260 4.610 4.350 -0.000 0.000 0.263 8 E C -0.729 175.893 176.600 0.036 0.000 1.015 8 E CA 0.488 56.918 56.400 0.050 0.000 0.916 8 E CB 0.674 30.421 29.700 0.080 0.000 0.947 8 E HN 0.403 nan 8.360 nan 0.000 0.440 9 I N 3.970 124.552 120.570 0.020 0.000 2.867 9 I HA 0.151 4.321 4.170 -0.000 0.000 0.282 9 I C -2.194 173.902 176.117 -0.035 0.000 1.437 9 I CA -1.579 59.721 61.300 -0.000 0.000 0.918 9 I CB 1.086 39.084 38.000 -0.004 0.000 1.612 9 I HN 0.247 nan 8.210 nan 0.000 0.592 10 P HA 0.226 nan 4.420 nan 0.000 0.241 10 P C -0.117 177.116 177.300 -0.111 0.000 1.760 10 P CA -0.011 63.008 63.100 -0.134 0.000 1.081 10 P CB 0.005 31.647 31.700 -0.098 0.000 1.975 11 R N 1.743 122.185 120.500 -0.097 0.000 2.543 11 R HA 0.240 4.580 4.340 -0.000 0.000 0.268 11 R C 0.466 176.720 176.300 -0.077 0.000 1.067 11 R CA -0.716 55.345 56.100 -0.066 0.000 1.142 11 R CB 0.257 30.531 30.300 -0.044 0.000 1.110 11 R HN 0.229 nan 8.270 nan 0.000 0.549 12 N N 1.569 120.240 118.700 -0.049 0.000 2.681 12 N HA -0.199 4.541 4.740 -0.000 0.000 0.259 12 N C -0.867 174.614 175.510 -0.048 0.000 1.066 12 N CA 1.209 54.234 53.050 -0.041 0.000 0.717 12 N CB -0.659 37.805 38.487 -0.038 0.000 0.885 12 N HN 0.621 nan 8.380 nan 0.000 0.547 13 K N -0.811 119.566 120.400 -0.039 0.000 2.842 13 K HA 0.194 4.514 4.320 -0.000 0.000 0.293 13 K C -0.903 175.694 176.600 -0.005 0.000 1.068 13 K CA -0.852 55.419 56.287 -0.027 0.000 0.827 13 K CB 0.958 33.423 32.500 -0.059 0.000 1.524 13 K HN 0.014 nan 8.250 nan 0.000 0.368 14 R N 1.372 121.883 120.500 0.017 0.000 2.523 14 R HA -0.033 4.307 4.340 -0.000 0.000 0.281 14 R C 1.394 177.717 176.300 0.038 0.000 0.969 14 R CA 0.674 56.792 56.100 0.031 0.000 1.093 14 R CB -0.134 30.194 30.300 0.046 0.000 0.917 14 R HN 0.574 nan 8.270 nan 0.000 0.408 15 V N 0.432 120.368 119.914 0.037 0.000 2.343 15 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 15 V C 1.877 178.012 176.094 0.068 0.000 1.051 15 V CA 2.030 64.357 62.300 0.045 0.000 1.036 15 V CB -0.579 31.267 31.823 0.039 0.000 0.654 15 V HN 0.714 nan 8.190 nan 0.000 0.451 16 D N 1.324 121.764 120.400 0.068 0.000 2.117 16 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 16 D C 2.059 178.418 176.300 0.099 0.000 0.982 16 D CA 1.908 55.956 54.000 0.080 0.000 0.828 16 D CB -0.964 39.874 40.800 0.064 0.000 0.967 16 D HN 0.422 nan 8.370 nan 0.000 0.464 17 V N 1.359 121.338 119.914 0.108 0.000 2.515 17 V HA -0.132 3.988 4.120 -0.000 0.000 0.250 17 V C 2.868 179.127 176.094 0.275 0.000 1.058 17 V CA 1.511 63.913 62.300 0.171 0.000 1.064 17 V CB -0.985 30.945 31.823 0.179 0.000 0.675 17 V HN 0.375 nan 8.190 nan 0.000 0.461 18 A N -0.052 122.866 122.820 0.164 0.000 1.940 18 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 18 A C 2.112 179.807 177.584 0.186 0.000 1.176 18 A CA 1.515 53.621 52.037 0.115 0.000 0.631 18 A CB -0.412 18.608 19.000 0.032 0.000 0.814 18 A HN 0.410 nan 8.150 nan 0.000 0.446 19 L N -0.274 121.046 121.223 0.162 0.000 2.313 19 L HA -0.056 4.284 4.340 -0.000 0.000 0.214 19 L C 2.380 179.331 176.870 0.136 0.000 1.119 19 L CA 1.854 56.784 54.840 0.149 0.000 0.809 19 L CB -1.798 40.346 42.059 0.141 0.000 0.933 19 L HN 0.366 nan 8.230 nan 0.000 0.449 20 T N -1.144 113.497 114.554 0.144 0.000 2.821 20 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 20 T C 1.727 176.428 174.700 0.001 0.000 1.046 20 T CA 1.112 63.233 62.100 0.034 0.000 1.139 20 T CB -0.266 68.587 68.868 -0.025 0.000 0.871 20 T HN 0.198 nan 8.240 nan 0.000 0.454 21 Y N 1.031 121.341 120.300 0.017 0.000 2.421 21 Y HA 0.082 4.632 4.550 -0.000 0.000 0.292 21 Y C 1.080 177.008 175.900 0.047 0.000 1.136 21 Y CA -0.427 57.691 58.100 0.029 0.000 1.255 21 Y CB -0.431 38.048 38.460 0.032 0.000 0.991 21 Y HN 0.146 nan 8.280 nan 0.000 0.552 22 I N 0.577 121.260 120.570 0.189 0.000 2.618 22 I HA -0.199 3.971 4.170 -0.000 0.000 0.284 22 I C 0.283 176.464 176.117 0.108 0.000 1.146 22 I CA -0.733 60.655 61.300 0.147 0.000 1.425 22 I CB -0.779 37.297 38.000 0.126 0.000 1.383 22 I HN 0.115 nan 8.210 nan 0.000 0.562 23 Y N 4.989 125.302 120.300 0.022 0.000 2.526 23 Y HA 0.343 4.893 4.550 -0.000 0.000 0.330 23 Y C 1.399 177.276 175.900 -0.038 0.000 1.156 23 Y CA 1.396 59.490 58.100 -0.010 0.000 1.419 23 Y CB 0.667 39.126 38.460 -0.002 0.000 1.250 23 Y HN 0.880 nan 8.280 nan 0.000 0.540 24 G N 4.939 113.403 108.800 -0.559 0.000 2.199 24 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.254 24 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.254 24 G C -0.382 174.297 174.900 -0.370 0.000 0.982 24 G CA 0.171 45.015 45.100 -0.426 0.000 0.632 24 G HN 0.521 nan 8.290 nan 0.000 0.529 25 I N 0.824 121.241 120.570 -0.255 0.000 2.509 25 I HA 0.768 4.938 4.170 -0.000 0.000 0.293 25 I C 0.833 176.855 176.117 -0.159 0.000 1.020 25 I CA -0.129 61.041 61.300 -0.217 0.000 1.088 25 I CB 1.019 38.986 38.000 -0.054 0.000 1.267 25 I HN 0.270 nan 8.210 nan 0.000 0.430 26 G N 3.751 112.459 108.800 -0.154 0.000 3.058 26 G HA2 0.352 4.312 3.960 -0.000 0.000 0.282 26 G HA3 0.352 4.312 3.960 -0.000 0.000 0.282 26 G C 0.379 175.242 174.900 -0.062 0.000 1.248 26 G CA -0.205 44.826 45.100 -0.115 0.000 0.822 26 G HN 0.457 nan 8.290 nan 0.000 0.579 27 K N -0.338 120.029 120.400 -0.056 0.000 2.063 27 K HA 0.014 4.334 4.320 -0.000 0.000 0.208 27 K C 2.517 179.114 176.600 -0.006 0.000 1.048 27 K CA 2.585 58.858 56.287 -0.022 0.000 0.928 27 K CB -0.691 31.793 32.500 -0.027 0.000 0.713 27 K HN 0.449 nan 8.250 nan 0.000 0.442 28 A N 0.702 123.506 122.820 -0.027 0.000 1.840 28 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 28 A C 2.099 179.702 177.584 0.032 0.000 1.198 28 A CA 1.555 53.590 52.037 -0.005 0.000 0.608 28 A CB -0.515 18.467 19.000 -0.030 0.000 0.839 28 A HN 0.345 nan 8.150 nan 0.000 0.443 29 R N -0.305 120.179 120.500 -0.027 0.000 2.241 29 R HA -0.039 4.301 4.340 -0.000 0.000 0.224 29 R C 2.192 178.615 176.300 0.204 0.000 1.101 29 R CA 0.803 56.932 56.100 0.048 0.000 0.995 29 R CB -0.360 29.726 30.300 -0.356 0.000 0.870 29 R HN 0.547 nan 8.270 nan 0.000 0.463 30 A N 1.577 124.465 122.820 0.113 0.000 1.872 30 A HA -0.142 4.178 4.320 -0.000 0.000 0.214 30 A C 1.811 179.474 177.584 0.132 0.000 1.187 30 A CA 1.076 53.191 52.037 0.130 0.000 0.614 30 A CB -0.082 18.968 19.000 0.083 0.000 0.826 30 A HN 0.176 nan 8.150 nan 0.000 0.442 31 K N -0.205 120.258 120.400 0.105 0.000 2.148 31 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 31 K C 2.027 178.695 176.600 0.113 0.000 1.050 31 K CA 1.127 57.467 56.287 0.089 0.000 0.942 31 K CB -0.080 32.458 32.500 0.064 0.000 0.724 31 K HN 0.484 nan 8.250 nan 0.000 0.446 32 E N 1.506 121.808 120.200 0.170 0.000 2.110 32 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 32 E C 1.899 178.622 176.600 0.206 0.000 0.988 32 E CA 1.309 57.834 56.400 0.208 0.000 0.804 32 E CB 0.005 29.910 29.700 0.340 0.000 0.745 32 E HN 0.278 nan 8.360 nan 0.000 0.458 33 A N 1.093 124.076 122.820 0.272 0.000 1.930 33 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 33 A C 2.408 180.024 177.584 0.053 0.000 1.175 33 A CA 1.030 53.224 52.037 0.260 0.000 0.627 33 A CB -0.533 18.675 19.000 0.347 0.000 0.815 33 A HN 0.292 nan 8.150 nan 0.000 0.443 34 L N -0.879 120.383 121.223 0.065 0.000 2.156 34 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 34 L C 2.181 179.042 176.870 -0.015 0.000 1.095 34 L CA 1.201 56.052 54.840 0.018 0.000 0.770 34 L CB -0.545 41.537 42.059 0.037 0.000 0.914 34 L HN 0.430 nan 8.230 nan 0.000 0.439 35 E N -0.075 120.125 120.200 -0.001 0.000 2.435 35 E HA -0.063 4.287 4.350 -0.000 0.000 0.195 35 E C 1.364 177.929 176.600 -0.058 0.000 1.029 35 E CA 0.248 56.639 56.400 -0.015 0.000 0.865 35 E CB 0.291 29.998 29.700 0.013 0.000 0.833 35 E HN 0.246 nan 8.360 nan 0.000 0.510 36 K N 0.124 120.453 120.400 -0.118 0.000 2.358 36 K HA 0.064 4.384 4.320 -0.000 0.000 0.197 36 K C 1.363 177.758 176.600 -0.342 0.000 1.025 36 K CA 0.680 56.824 56.287 -0.240 0.000 1.104 36 K CB 1.109 33.407 32.500 -0.337 0.000 0.855 36 K HN 0.146 nan 8.250 nan 0.000 0.531 37 T N -4.213 110.192 114.554 -0.249 0.000 3.130 37 T HA 0.191 4.541 4.350 -0.000 0.000 0.288 37 T C 0.898 175.533 174.700 -0.109 0.000 0.936 37 T CA 0.282 62.257 62.100 -0.209 0.000 0.897 37 T CB 0.488 69.224 68.868 -0.220 0.000 1.178 37 T HN 0.147 nan 8.240 nan 0.000 0.543 38 G N 2.542 111.292 108.800 -0.082 0.000 2.359 38 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.298 38 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.298 38 G C -0.233 174.647 174.900 -0.032 0.000 1.030 38 G CA -0.003 45.068 45.100 -0.048 0.000 1.149 38 G HN 0.586 nan 8.290 nan 0.000 0.512 39 I N 0.127 120.684 120.570 -0.023 0.000 2.404 39 I HA 0.278 4.448 4.170 -0.000 0.000 0.293 39 I C 0.359 176.478 176.117 0.003 0.000 0.992 39 I CA -1.779 59.517 61.300 -0.007 0.000 1.149 39 I CB 1.607 39.607 38.000 0.001 0.000 1.315 39 I HN 0.237 nan 8.210 nan 0.000 0.446 40 N N 8.300 127.003 118.700 0.005 0.000 2.452 40 N HA 0.199 4.939 4.740 -0.000 0.000 0.266 40 N C -1.862 173.657 175.510 0.016 0.000 1.175 40 N CA -1.380 51.676 53.050 0.009 0.000 0.945 40 N CB 1.180 39.671 38.487 0.006 0.000 1.063 40 N HN 0.245 nan 8.380 nan 0.000 0.472 41 P HA -0.078 nan 4.420 nan 0.000 0.221 41 P C 0.500 177.815 177.300 0.025 0.000 1.145 41 P CA 0.949 64.065 63.100 0.027 0.000 0.795 41 P CB 0.197 31.914 31.700 0.029 0.000 0.775 42 A N -0.466 122.365 122.820 0.018 0.000 1.897 42 A HA -0.045 4.275 4.320 -0.000 0.000 0.215 42 A C 1.240 178.833 177.584 0.014 0.000 1.181 42 A CA 1.407 53.453 52.037 0.016 0.000 0.620 42 A CB -1.870 17.138 19.000 0.012 0.000 0.821 42 A HN 0.316 nan 8.150 nan 0.000 0.443 43 T N -0.015 114.547 114.554 0.012 0.000 2.946 43 T HA 0.336 4.686 4.350 -0.000 0.000 0.311 43 T C 0.210 174.916 174.700 0.011 0.000 1.063 43 T CA -0.531 61.575 62.100 0.010 0.000 1.139 43 T CB 0.429 69.302 68.868 0.008 0.000 0.994 43 T HN 0.307 nan 8.240 nan 0.000 0.547 44 R N 2.287 122.791 120.500 0.007 0.000 2.543 44 R HA 0.345 4.685 4.340 -0.000 0.000 0.268 44 R C 1.462 177.764 176.300 0.003 0.000 1.067 44 R CA -0.884 55.218 56.100 0.004 0.000 1.142 44 R CB 0.458 30.757 30.300 -0.001 0.000 1.110 44 R HN 0.564 nan 8.270 nan 0.000 0.549 45 V N 1.961 121.875 119.914 -0.001 0.000 2.970 45 V HA -0.199 3.921 4.120 -0.000 0.000 0.260 45 V C 2.147 178.239 176.094 -0.003 0.000 1.100 45 V CA 1.744 64.044 62.300 -0.000 0.000 1.122 45 V CB -0.738 31.082 31.823 -0.005 0.000 0.721 45 V HN 0.725 nan 8.190 nan 0.000 0.483 46 K N 2.009 122.405 120.400 -0.006 0.000 2.362 46 K HA -0.123 4.197 4.320 -0.000 0.000 0.200 46 K C -0.086 176.512 176.600 -0.003 0.000 1.046 46 K CA 1.534 57.817 56.287 -0.006 0.000 0.952 46 K CB -0.215 32.280 32.500 -0.008 0.000 0.753 46 K HN 0.646 nan 8.250 nan 0.000 0.466 47 D N 1.339 121.739 120.400 -0.001 0.000 2.735 47 D HA 0.197 4.837 4.640 -0.000 0.000 0.291 47 D C -0.324 175.977 176.300 0.002 0.000 1.205 47 D CA -0.632 53.368 54.000 0.000 0.000 0.777 47 D CB 0.100 40.900 40.800 -0.000 0.000 1.234 47 D HN 0.350 nan 8.370 nan 0.000 0.520 48 L N -2.420 118.805 121.223 0.002 0.000 2.309 48 L HA 0.849 5.189 4.340 -0.000 0.000 0.261 48 L C -0.542 176.330 176.870 0.003 0.000 1.021 48 L CA -0.847 53.995 54.840 0.003 0.000 0.823 48 L CB 2.070 44.133 42.059 0.006 0.000 1.366 48 L HN -0.155 nan 8.230 nan 0.000 0.423 49 T N 0.554 115.110 114.554 0.002 0.000 2.918 49 T HA 0.089 4.439 4.350 -0.000 0.000 0.302 49 T C 0.832 175.534 174.700 0.003 0.000 1.045 49 T CA -0.095 62.005 62.100 0.001 0.000 1.114 49 T CB 1.262 70.130 68.868 -0.001 0.000 0.965 49 T HN 0.761 nan 8.240 nan 0.000 0.540 50 E N 1.698 121.900 120.200 0.003 0.000 2.110 50 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 50 E C 2.287 178.890 176.600 0.005 0.000 0.988 50 E CA 1.283 57.685 56.400 0.004 0.000 0.804 50 E CB -0.416 29.286 29.700 0.003 0.000 0.745 50 E HN 0.705 nan 8.360 nan 0.000 0.458 51 A N 1.169 123.991 122.820 0.002 0.000 1.877 51 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 51 A C 1.988 179.573 177.584 0.002 0.000 1.186 51 A CA 1.590 53.628 52.037 0.001 0.000 0.620 51 A CB -0.478 18.521 19.000 -0.002 0.000 0.822 51 A HN 0.213 nan 8.150 nan 0.000 0.443 52 E N -0.259 119.941 120.200 0.001 0.000 2.204 52 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 52 E C 1.934 178.542 176.600 0.013 0.000 0.990 52 E CA 1.081 57.482 56.400 0.002 0.000 0.821 52 E CB -0.304 29.396 29.700 0.001 0.000 0.750 52 E HN 0.439 nan 8.360 nan 0.000 0.477 53 V N 0.864 120.787 119.914 0.014 0.000 2.214 53 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 53 V C 2.341 178.452 176.094 0.028 0.000 1.047 53 V CA 1.734 64.047 62.300 0.021 0.000 0.998 53 V CB -0.589 31.243 31.823 0.017 0.000 0.633 53 V HN 0.138 nan 8.190 nan 0.000 0.446 54 V N 0.278 120.206 119.914 0.023 0.000 2.469 54 V HA -0.284 3.836 4.120 -0.000 0.000 0.251 54 V C 2.494 178.609 176.094 0.035 0.000 1.064 54 V CA 2.345 64.661 62.300 0.027 0.000 1.066 54 V CB -1.010 30.825 31.823 0.019 0.000 0.667 54 V HN 0.505 nan 8.190 nan 0.000 0.461 55 R N -0.087 120.429 120.500 0.026 0.000 2.082 55 R HA -0.144 4.196 4.340 -0.000 0.000 0.228 55 R C 2.425 178.757 176.300 0.053 0.000 1.140 55 R CA 1.860 57.973 56.100 0.022 0.000 0.920 55 R CB -0.453 29.845 30.300 -0.004 0.000 0.828 55 R HN 0.404 nan 8.270 nan 0.000 0.430 56 L N 1.308 122.561 121.223 0.051 0.000 2.093 56 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 56 L C 2.523 179.478 176.870 0.141 0.000 1.085 56 L CA 1.657 56.554 54.840 0.096 0.000 0.755 56 L CB -0.891 41.210 42.059 0.070 0.000 0.904 56 L HN 0.363 nan 8.230 nan 0.000 0.435 57 R N -0.271 120.286 120.500 0.095 0.000 2.070 57 R HA -0.202 4.138 4.340 -0.000 0.000 0.232 57 R C 2.156 178.505 176.300 0.081 0.000 1.138 57 R CA 1.529 57.680 56.100 0.085 0.000 0.936 57 R CB -0.223 30.112 30.300 0.058 0.000 0.839 57 R HN 0.286 nan 8.270 nan 0.000 0.429 58 E N -0.008 120.235 120.200 0.072 0.000 2.110 58 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 58 E C 1.683 178.313 176.600 0.051 0.000 0.988 58 E CA 1.105 57.536 56.400 0.052 0.000 0.804 58 E CB -0.419 29.308 29.700 0.045 0.000 0.745 58 E HN 0.362 nan 8.360 nan 0.000 0.458 59 Y N 1.200 121.476 120.300 -0.040 0.000 2.006 59 Y HA -0.280 4.270 4.550 -0.000 0.000 0.266 59 Y C 2.341 178.163 175.900 -0.130 0.000 1.133 59 Y CA 2.173 60.221 58.100 -0.087 0.000 1.098 59 Y CB -0.802 37.607 38.460 -0.085 0.000 0.969 59 Y HN -0.157 nan 8.280 nan 0.000 0.482 60 V N 1.268 121.023 119.914 -0.265 0.000 2.392 60 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 60 V C 2.412 178.422 176.094 -0.139 0.000 1.059 60 V CA 2.222 64.333 62.300 -0.316 0.000 1.051 60 V CB -0.898 31.010 31.823 0.142 0.000 0.658 60 V HN 0.580 nan 8.190 nan 0.000 0.455 61 E N 0.776 120.952 120.200 -0.040 0.000 2.023 61 E HA -0.310 4.040 4.350 -0.000 0.000 0.196 61 E C 2.089 178.674 176.600 -0.025 0.000 1.003 61 E CA 1.922 58.330 56.400 0.014 0.000 0.809 61 E CB -0.211 29.504 29.700 0.025 0.000 0.755 61 E HN 0.588 nan 8.360 nan 0.000 0.449 62 N N -0.507 118.143 118.700 -0.083 0.000 2.409 62 N HA -0.056 4.684 4.740 -0.000 0.000 0.179 62 N C 1.318 176.739 175.510 -0.149 0.000 1.032 62 N CA 1.274 54.275 53.050 -0.082 0.000 0.898 62 N CB -0.108 38.340 38.487 -0.065 0.000 0.971 62 N HN 0.108 nan 8.380 nan 0.000 0.441 63 T N -0.006 114.348 114.554 -0.334 0.000 2.472 63 T HA -0.089 4.261 4.350 -0.000 0.000 0.249 63 T C 0.342 174.893 174.700 -0.248 0.000 1.205 63 T CA 1.810 63.611 62.100 -0.498 0.000 1.268 63 T CB -0.426 67.747 68.868 -1.160 0.000 0.872 63 T HN 0.415 nan 8.240 nan 0.000 0.393 64 W N 2.795 124.011 121.300 -0.139 0.000 2.485 64 W HA 0.622 5.282 4.660 0.000 0.000 0.364 64 W C -0.153 176.336 176.519 -0.050 0.000 1.171 64 W CA -2.267 55.030 57.345 -0.080 0.000 1.304 64 W CB -0.002 29.414 29.460 -0.074 0.000 1.335 64 W HN 0.198 nan 8.180 nan 0.000 0.643 65 K N 1.832 122.382 120.400 0.251 0.000 2.336 65 K HA 0.515 4.835 4.320 -0.000 0.000 0.262 65 K C -0.090 176.581 176.600 0.119 0.000 0.992 65 K CA -0.180 56.191 56.287 0.140 0.000 0.927 65 K CB 0.485 33.036 32.500 0.085 0.000 0.956 65 K HN 0.900 nan 8.250 nan 0.000 0.495 66 L N -3.600 117.696 121.223 0.123 0.000 3.176 66 L HA 0.464 4.804 4.340 -0.000 0.000 0.294 66 L C -0.891 176.102 176.870 0.204 0.000 0.981 66 L CA -1.312 53.618 54.840 0.149 0.000 1.015 66 L CB 0.647 42.791 42.059 0.141 0.000 1.591 66 L HN 0.845 nan 8.230 nan 0.000 0.371 67 E N -0.137 120.240 120.200 0.295 0.000 6.260 67 E HA -0.167 4.183 4.350 -0.000 0.000 0.174 67 E C 0.866 177.449 176.600 -0.028 0.000 1.475 67 E CA 2.101 58.586 56.400 0.142 0.000 2.515 67 E CB -1.276 28.466 29.700 0.070 0.000 1.897 67 E HN 1.188 nan 8.360 nan 0.000 0.457 68 G N 0.191 108.904 108.800 -0.145 0.000 2.462 68 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.220 68 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.220 68 G C 1.087 175.941 174.900 -0.075 0.000 1.121 68 G CA 1.447 46.433 45.100 -0.190 0.000 0.758 68 G HN 0.625 nan 8.290 nan 0.000 0.559 69 E N 0.108 120.300 120.200 -0.013 0.000 2.204 69 E HA -0.059 4.291 4.350 -0.000 0.000 0.194 69 E C 2.327 178.953 176.600 0.044 0.000 0.989 69 E CA 0.628 57.037 56.400 0.015 0.000 0.824 69 E CB -0.340 29.375 29.700 0.026 0.000 0.756 69 E HN 0.476 nan 8.360 nan 0.000 0.477 70 L N 0.794 122.073 121.223 0.094 0.000 2.044 70 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 70 L C 2.889 179.853 176.870 0.158 0.000 1.075 70 L CA 1.255 56.184 54.840 0.149 0.000 0.747 70 L CB -0.109 42.101 42.059 0.252 0.000 0.903 70 L HN 0.043 nan 8.230 nan 0.000 0.435 71 R N -0.133 120.451 120.500 0.140 0.000 2.152 71 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 71 R C 2.120 178.431 176.300 0.019 0.000 1.117 71 R CA 1.253 57.392 56.100 0.066 0.000 0.981 71 R CB -0.241 29.944 30.300 -0.192 0.000 0.870 71 R HN 0.537 nan 8.270 nan 0.000 0.451 72 A N 0.396 123.217 122.820 0.002 0.000 1.930 72 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 72 A C 1.993 179.582 177.584 0.007 0.000 1.175 72 A CA 1.479 53.514 52.037 -0.003 0.000 0.627 72 A CB -0.455 18.541 19.000 -0.007 0.000 0.815 72 A HN 0.552 nan 8.150 nan 0.000 0.443 73 E N -0.042 120.171 120.200 0.021 0.000 2.107 73 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 73 E C 1.812 178.419 176.600 0.012 0.000 0.982 73 E CA 1.212 57.622 56.400 0.017 0.000 0.809 73 E CB -0.076 29.639 29.700 0.025 0.000 0.756 73 E HN 0.344 nan 8.360 nan 0.000 0.459 74 V N 1.335 121.264 119.914 0.026 0.000 2.295 74 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 74 V C 2.478 178.567 176.094 -0.008 0.000 1.049 74 V CA 1.942 64.253 62.300 0.019 0.000 1.024 74 V CB -0.803 31.052 31.823 0.053 0.000 0.648 74 V HN 0.414 nan 8.190 nan 0.000 0.447 75 A N -0.279 122.537 122.820 -0.005 0.000 2.014 75 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 75 A C 2.391 179.956 177.584 -0.032 0.000 1.163 75 A CA 1.653 53.676 52.037 -0.023 0.000 0.652 75 A CB -0.606 18.387 19.000 -0.013 0.000 0.808 75 A HN 0.550 nan 8.150 nan 0.000 0.449 76 A N 0.854 123.661 122.820 -0.021 0.000 1.877 76 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 76 A C 1.920 179.486 177.584 -0.030 0.000 1.186 76 A CA 1.739 53.764 52.037 -0.020 0.000 0.620 76 A CB -0.650 18.344 19.000 -0.010 0.000 0.822 76 A HN 0.544 nan 8.150 nan 0.000 0.443 77 N N 0.207 118.887 118.700 -0.033 0.000 2.149 77 N HA -0.109 4.631 4.740 -0.000 0.000 0.188 77 N C 1.622 177.087 175.510 -0.074 0.000 1.019 77 N CA 1.582 54.606 53.050 -0.043 0.000 0.857 77 N CB -0.448 38.016 38.487 -0.039 0.000 0.997 77 N HN 0.601 nan 8.380 nan 0.000 0.426 78 I N 1.214 121.722 120.570 -0.104 0.000 2.546 78 I HA -0.175 3.995 4.170 -0.000 0.000 0.255 78 I C 1.850 177.906 176.117 -0.102 0.000 1.163 78 I CA 0.867 62.068 61.300 -0.165 0.000 1.457 78 I CB -0.125 37.747 38.000 -0.214 0.000 1.092 78 I HN 0.062 nan 8.210 nan 0.000 0.434 79 K N 0.622 120.984 120.400 -0.063 0.000 2.211 79 K HA -0.164 4.156 4.320 -0.000 0.000 0.203 79 K C 2.237 178.816 176.600 -0.035 0.000 1.050 79 K CA 0.928 57.191 56.287 -0.040 0.000 0.945 79 K CB -0.151 32.333 32.500 -0.028 0.000 0.732 79 K HN 0.259 nan 8.250 nan 0.000 0.451 80 R N 1.244 121.722 120.500 -0.037 0.000 2.075 80 R HA 0.011 4.351 4.340 -0.000 0.000 0.226 80 R C 1.963 178.247 176.300 -0.027 0.000 1.114 80 R CA 0.702 56.786 56.100 -0.027 0.000 0.972 80 R CB -0.030 30.256 30.300 -0.023 0.000 0.869 80 R HN 0.101 nan 8.270 nan 0.000 0.437 81 L N 0.710 121.907 121.223 -0.044 0.000 2.465 81 L HA -0.047 4.293 4.340 -0.000 0.000 0.224 81 L C 2.468 179.321 176.870 -0.029 0.000 1.145 81 L CA 0.639 55.457 54.840 -0.037 0.000 0.834 81 L CB -0.233 41.785 42.059 -0.068 0.000 0.944 81 L HN 0.376 nan 8.230 nan 0.000 0.451 82 M N 0.329 119.909 119.600 -0.034 0.000 2.552 82 M HA -0.064 4.416 4.480 -0.000 0.000 0.264 82 M C 1.683 177.974 176.300 -0.015 0.000 1.159 82 M CA 1.188 56.474 55.300 -0.023 0.000 1.176 82 M CB 0.022 32.606 32.600 -0.027 0.000 1.327 82 M HN 0.208 nan 8.290 nan 0.000 0.481 83 D N 0.671 121.062 120.400 -0.015 0.000 2.309 83 D HA -0.168 4.472 4.640 -0.000 0.000 0.212 83 D C 1.500 177.796 176.300 -0.007 0.000 0.968 83 D CA 1.205 55.199 54.000 -0.010 0.000 0.882 83 D CB -0.336 40.458 40.800 -0.009 0.000 0.918 83 D HN 0.521 nan 8.370 nan 0.000 0.503 84 I N -0.886 119.680 120.570 -0.005 0.000 3.673 84 I HA 0.360 4.530 4.170 -0.000 0.000 0.281 84 I C 0.897 177.013 176.117 -0.002 0.000 1.182 84 I CA 1.212 62.512 61.300 -0.001 0.000 1.391 84 I CB 0.770 38.773 38.000 0.004 0.000 1.383 84 I HN 0.180 nan 8.210 nan 0.000 0.456 85 G N 2.131 110.930 108.800 -0.003 0.000 3.030 85 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.233 85 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.233 85 G C 0.140 175.042 174.900 0.004 0.000 1.091 85 G CA -0.277 44.818 45.100 -0.009 0.000 1.113 85 G HN 0.841 nan 8.290 nan 0.000 0.556 86 C N -0.570 118.746 119.300 0.027 0.000 2.580 86 C HA 0.649 5.109 4.460 -0.000 0.000 0.371 86 C C 1.667 176.710 174.990 0.088 0.000 1.308 86 C CA -0.684 58.379 59.018 0.075 0.000 2.428 86 C CB 0.200 27.985 27.740 0.074 0.000 2.529 86 C HN 0.537 nan 8.230 nan 0.000 0.657 87 Y N 0.755 121.069 120.300 0.024 0.000 2.315 87 Y HA -0.099 4.451 4.550 -0.000 0.000 0.288 87 Y C 2.771 178.698 175.900 0.046 0.000 1.154 87 Y CA 2.145 60.261 58.100 0.028 0.000 1.229 87 Y CB -0.294 38.177 38.460 0.019 0.000 0.980 87 Y HN 0.717 nan 8.280 nan 0.000 0.540 88 R N -1.335 119.279 120.500 0.190 0.000 2.090 88 R HA -0.068 4.272 4.340 -0.000 0.000 0.228 88 R C 2.616 179.051 176.300 0.225 0.000 1.110 88 R CA 1.104 57.311 56.100 0.179 0.000 0.973 88 R CB -0.771 29.613 30.300 0.140 0.000 0.869 88 R HN 0.356 nan 8.270 nan 0.000 0.440 89 G N 0.989 109.866 108.800 0.129 0.000 2.394 89 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.215 89 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.215 89 G C 1.409 176.374 174.900 0.108 0.000 1.165 89 G CA 0.227 45.388 45.100 0.103 0.000 0.784 89 G HN 0.100 nan 8.290 nan 0.000 0.535 90 L N 0.289 121.524 121.223 0.021 0.000 2.265 90 L HA -0.044 4.296 4.340 -0.000 0.000 0.215 90 L C 3.007 179.868 176.870 -0.016 0.000 1.117 90 L CA 0.527 55.346 54.840 -0.035 0.000 0.782 90 L CB -0.272 41.699 42.059 -0.147 0.000 0.914 90 L HN 0.103 nan 8.230 nan 0.000 0.441 91 R N -0.588 119.922 120.500 0.016 0.000 2.115 91 R HA -0.102 4.238 4.340 -0.000 0.000 0.226 91 R C 1.936 178.186 176.300 -0.083 0.000 1.100 91 R CA 1.128 57.207 56.100 -0.035 0.000 0.980 91 R CB -0.746 29.528 30.300 -0.044 0.000 0.875 91 R HN 0.464 nan 8.270 nan 0.000 0.445 92 H N -0.180 118.882 119.070 -0.012 0.000 2.502 92 H HA 0.090 4.646 4.556 -0.000 0.000 0.283 92 H C 2.011 177.330 175.328 -0.014 0.000 1.015 92 H CA 0.798 56.840 56.048 -0.009 0.000 1.298 92 H CB 0.189 29.949 29.762 -0.005 0.000 1.411 92 H HN -0.076 nan 8.280 nan 0.000 0.556 93 R N 0.383 120.934 120.500 0.085 0.000 2.075 93 R HA -0.008 4.332 4.340 -0.000 0.000 0.230 93 R C 2.221 178.526 176.300 0.009 0.000 1.140 93 R CA 1.362 57.482 56.100 0.034 0.000 0.928 93 R CB -0.221 30.083 30.300 0.007 0.000 0.834 93 R HN 0.170 nan 8.270 nan 0.000 0.429 94 R N -1.144 119.351 120.500 -0.010 0.000 2.236 94 R HA 0.007 4.347 4.340 -0.000 0.000 0.208 94 R C 0.376 176.662 176.300 -0.023 0.000 1.036 94 R CA 0.995 57.083 56.100 -0.019 0.000 1.001 94 R CB 0.313 30.596 30.300 -0.027 0.000 0.896 94 R HN 0.496 nan 8.270 nan 0.000 0.464 95 G N 0.068 108.848 108.800 -0.034 0.000 2.176 95 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.232 95 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.232 95 G C 0.044 174.897 174.900 -0.079 0.000 0.986 95 G CA -0.023 45.046 45.100 -0.052 0.000 0.643 95 G HN 0.164 nan 8.290 nan 0.000 0.522 96 L N 2.163 123.341 121.223 -0.075 0.000 2.482 96 L HA 0.335 4.675 4.340 -0.000 0.000 0.273 96 L C -1.122 175.680 176.870 -0.113 0.000 1.228 96 L CA -1.582 53.215 54.840 -0.072 0.000 0.827 96 L CB 0.116 42.147 42.059 -0.047 0.000 1.099 96 L HN 0.025 nan 8.230 nan 0.000 0.494 97 P HA 0.033 nan 4.420 nan 0.000 0.274 97 P C 0.398 177.656 177.300 -0.070 0.000 1.231 97 P CA -0.305 62.743 63.100 -0.087 0.000 0.790 97 P CB 1.065 32.738 31.700 -0.046 0.000 0.951 98 V N 1.972 121.844 119.914 -0.070 0.000 3.461 98 V HA -0.014 4.106 4.120 -0.000 0.000 0.267 98 V C 1.862 177.971 176.094 0.025 0.000 1.186 98 V CA 1.318 63.617 62.300 -0.002 0.000 1.154 98 V CB -1.326 30.521 31.823 0.041 0.000 0.802 98 V HN 0.430 nan 8.190 nan 0.000 0.474 99 R N 0.688 121.193 120.500 0.008 0.000 2.334 99 R HA 0.329 4.669 4.340 -0.000 0.000 0.216 99 R C 1.690 177.999 176.300 0.014 0.000 0.905 99 R CA 0.396 56.502 56.100 0.011 0.000 1.064 99 R CB -0.338 29.963 30.300 0.001 0.000 1.046 99 R HN 0.460 nan 8.270 nan 0.000 0.508 100 G N 1.464 110.277 108.800 0.022 0.000 2.283 100 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.280 100 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.280 100 G C 0.020 174.928 174.900 0.013 0.000 1.029 100 G CA 0.648 45.765 45.100 0.028 0.000 0.840 100 G HN 0.387 nan 8.290 nan 0.000 0.505 101 Q N -0.838 118.964 119.800 0.004 0.000 2.577 101 Q HA 0.318 4.658 4.340 -0.000 0.000 0.183 101 Q C 0.942 176.942 176.000 0.000 0.000 1.167 101 Q CA -0.311 55.492 55.803 -0.000 0.000 1.234 101 Q CB 0.281 29.016 28.738 -0.005 0.000 1.569 101 Q HN 0.235 nan 8.270 nan 0.000 0.656 102 R N 2.157 122.656 120.500 -0.002 0.000 2.387 102 R HA -0.008 4.332 4.340 -0.000 0.000 0.321 102 R C 0.890 177.188 176.300 -0.003 0.000 1.174 102 R CA 0.412 56.511 56.100 -0.002 0.000 1.002 102 R CB -0.328 29.971 30.300 -0.003 0.000 1.028 102 R HN 0.789 nan 8.270 nan 0.000 0.482 103 T N -1.242 113.311 114.554 -0.001 0.000 3.035 103 T HA -0.045 4.305 4.350 -0.000 0.000 0.259 103 T C 1.727 176.425 174.700 -0.003 0.000 1.078 103 T CA 0.086 62.184 62.100 -0.003 0.000 1.132 103 T CB 0.124 68.991 68.868 -0.001 0.000 0.900 103 T HN 0.423 nan 8.240 nan 0.000 0.480 104 R N 1.897 122.396 120.500 -0.001 0.000 2.241 104 R HA -0.054 4.286 4.340 -0.000 0.000 0.224 104 R C 1.576 177.874 176.300 -0.002 0.000 1.101 104 R CA 1.621 57.721 56.100 -0.001 0.000 0.995 104 R CB -0.286 30.014 30.300 0.000 0.000 0.870 104 R HN 0.720 nan 8.270 nan 0.000 0.463 105 T N -2.192 112.360 114.554 -0.003 0.000 1.744 105 T HA 0.140 4.490 4.350 -0.000 0.000 0.186 105 T C 1.010 175.707 174.700 -0.005 0.000 0.723 105 T CA -0.279 61.818 62.100 -0.004 0.000 1.264 105 T CB -0.455 68.411 68.868 -0.004 0.000 3.334 105 T HN 0.155 nan 8.240 nan 0.000 0.421 106 N N 2.234 120.931 118.700 -0.006 0.000 2.091 106 N HA 0.185 4.925 4.740 -0.000 0.000 0.229 106 N C 1.346 176.851 175.510 -0.009 0.000 1.250 106 N CA 0.757 53.803 53.050 -0.007 0.000 0.958 106 N CB -1.121 37.362 38.487 -0.007 0.000 1.057 106 N HN 1.534 nan 8.380 nan 0.000 0.408 107 A N -1.766 121.047 122.820 -0.011 0.000 2.945 107 A HA -0.178 4.142 4.320 -0.000 0.000 0.251 107 A C 1.238 178.813 177.584 -0.016 0.000 1.355 107 A CA 1.017 53.045 52.037 -0.014 0.000 0.905 107 A CB -2.039 16.952 19.000 -0.016 0.000 1.104 107 A HN 0.490 nan 8.150 nan 0.000 0.733 108 R N -0.173 120.319 120.500 -0.013 0.000 2.241 108 R HA 0.008 4.348 4.340 -0.000 0.000 0.224 108 R C 2.081 178.373 176.300 -0.013 0.000 1.101 108 R CA 1.758 57.851 56.100 -0.012 0.000 0.995 108 R CB -0.921 29.374 30.300 -0.009 0.000 0.870 108 R HN 0.702 nan 8.270 nan 0.000 0.463 109 T N -0.057 114.488 114.554 -0.015 0.000 2.759 109 T HA -0.134 4.215 4.350 -0.000 0.000 0.269 109 T C 1.547 176.237 174.700 -0.018 0.000 1.042 109 T CA 1.496 63.587 62.100 -0.015 0.000 1.140 109 T CB -0.044 68.814 68.868 -0.016 0.000 0.864 109 T HN 0.315 nan 8.240 nan 0.000 0.455 110 R N 0.031 120.516 120.500 -0.024 0.000 2.250 110 R HA 0.217 4.557 4.340 -0.000 0.000 0.194 110 R C 1.994 178.279 176.300 -0.025 0.000 0.927 110 R CA 0.220 56.303 56.100 -0.030 0.000 1.052 110 R CB 0.229 30.499 30.300 -0.051 0.000 1.055 110 R HN 0.249 nan 8.270 nan 0.000 0.537 111 K N 0.853 121.239 120.400 -0.022 0.000 2.525 111 K HA 0.113 4.433 4.320 -0.000 0.000 0.192 111 K C 0.734 177.326 176.600 -0.013 0.000 1.029 111 K CA 0.430 56.706 56.287 -0.018 0.000 1.029 111 K CB 0.412 32.902 32.500 -0.017 0.000 0.814 111 K HN 0.274 nan 8.250 nan 0.000 0.503 112 G N 2.369 111.162 108.800 -0.011 0.000 2.645 112 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.239 112 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.239 112 G C -2.544 172.352 174.900 -0.007 0.000 1.331 112 G CA -0.745 44.351 45.100 -0.008 0.000 0.890 112 G HN 0.063 nan 8.290 nan 0.000 0.572 113 P HA 0.252 nan 4.420 nan 0.000 0.271 113 P C -0.203 177.094 177.300 -0.005 0.000 1.244 113 P CA -0.150 62.947 63.100 -0.005 0.000 0.793 113 P CB 0.339 32.037 31.700 -0.003 0.000 0.984 114 R N 1.047 121.544 120.500 -0.004 0.000 2.288 114 R HA 0.135 4.475 4.340 -0.000 0.000 0.330 114 R C 0.071 176.369 176.300 -0.004 0.000 1.069 114 R CA -0.190 55.907 56.100 -0.004 0.000 0.941 114 R CB -0.128 30.170 30.300 -0.004 0.000 0.998 114 R HN 0.273 nan 8.270 nan 0.000 0.452 115 K N 2.460 122.858 120.400 -0.004 0.000 2.187 115 K HA 0.065 4.385 4.320 -0.000 0.000 0.242 115 K C 0.816 177.414 176.600 -0.003 0.000 1.179 115 K CA -0.005 56.280 56.287 -0.004 0.000 1.097 115 K CB 0.388 32.885 32.500 -0.004 0.000 1.634 115 K HN 0.470 nan 8.250 nan 0.000 0.335 116 T N 0.029 114.581 114.554 -0.003 0.000 2.399 116 T HA -0.231 4.119 4.350 -0.000 0.000 0.242 116 T C 0.233 174.932 174.700 -0.003 0.000 1.348 116 T CA 1.431 63.529 62.100 -0.003 0.000 1.200 116 T CB -0.418 68.449 68.868 -0.002 0.000 0.862 116 T HN 0.353 nan 8.240 nan 0.000 0.404 117 V N 1.368 121.281 119.914 -0.002 0.000 4.156 117 V HA 0.106 4.226 4.120 -0.000 0.000 0.472 117 V C -0.055 176.037 176.094 -0.002 0.000 0.683 117 V CA 0.265 62.564 62.300 -0.002 0.000 1.888 117 V CB -2.235 29.586 31.823 -0.003 0.000 2.269 117 V HN 1.115 nan 8.190 nan 0.000 0.499 118 A N 0.000 122.819 122.820 -0.002 0.000 2.254 118 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 118 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 118 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 118 A HN 0.000 nan 8.150 nan 0.000 0.486