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 1xmq_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 0.000 177.593 177.584 0.016 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 R N 1.084 121.594 120.500 0.017 0.000 2.457 3 R HA 0.239 4.579 4.340 -0.000 0.000 0.335 3 R C 0.187 176.507 176.300 0.033 0.000 1.003 3 R CA 0.311 56.426 56.100 0.024 0.000 1.003 3 R CB -0.214 30.099 30.300 0.021 0.000 0.950 3 R HN 0.623 nan 8.270 nan 0.000 0.428 4 I N 1.793 122.390 120.570 0.045 0.000 4.785 4 I HA 0.060 4.230 4.170 -0.000 0.000 0.227 4 I C 1.264 177.417 176.117 0.061 0.000 0.968 4 I CA 0.045 61.380 61.300 0.057 0.000 1.561 4 I CB -0.471 37.574 38.000 0.076 0.000 1.418 4 I HN 0.562 nan 8.210 nan 0.000 0.449 5 A N 0.755 123.621 122.820 0.078 0.000 2.433 5 A HA 0.253 4.573 4.320 -0.000 0.000 0.250 5 A C 0.854 178.476 177.584 0.063 0.000 1.113 5 A CA 0.275 52.359 52.037 0.080 0.000 0.794 5 A CB -0.830 18.232 19.000 0.102 0.000 1.067 5 A HN 0.645 nan 8.150 nan 0.000 0.510 6 G N -0.415 108.421 108.800 0.060 0.000 2.417 6 G HA2 0.365 4.325 3.960 -0.000 0.000 0.285 6 G HA3 0.365 4.325 3.960 -0.000 0.000 0.285 6 G C 0.656 175.580 174.900 0.040 0.000 0.715 6 G CA 0.887 46.014 45.100 0.045 0.000 1.206 6 G HN 2.405 nan 8.290 nan 0.000 0.292 7 V N -1.097 118.837 119.914 0.033 0.000 5.257 7 V HA -0.206 3.914 4.120 -0.000 0.000 0.265 7 V C -0.002 176.113 176.094 0.034 0.000 0.646 7 V CA 1.274 63.591 62.300 0.028 0.000 0.650 7 V CB -1.790 30.045 31.823 0.020 0.000 0.424 7 V HN 0.699 nan 8.190 nan 0.000 0.862 8 E N 1.053 121.280 120.200 0.045 0.000 2.134 8 E HA 0.649 4.999 4.350 -0.000 0.000 0.278 8 E C -0.181 176.443 176.600 0.041 0.000 0.959 8 E CA -0.804 55.630 56.400 0.056 0.000 0.783 8 E CB 1.870 31.618 29.700 0.080 0.000 1.095 8 E HN 0.645 nan 8.360 nan 0.000 0.399 9 I N 5.446 126.031 120.570 0.026 0.000 2.479 9 I HA 0.165 4.335 4.170 -0.000 0.000 0.279 9 I C -2.009 174.085 176.117 -0.038 0.000 1.102 9 I CA -1.836 59.464 61.300 0.000 0.000 1.196 9 I CB 0.485 38.481 38.000 -0.006 0.000 1.427 9 I HN 0.098 nan 8.210 nan 0.000 0.503 10 P HA 0.517 nan 4.420 nan 0.000 0.278 10 P C -0.479 176.747 177.300 -0.122 0.000 1.238 10 P CA -0.612 62.405 63.100 -0.138 0.000 0.794 10 P CB 1.867 33.522 31.700 -0.075 0.000 0.955 11 R N 1.383 121.779 120.500 -0.174 0.000 2.728 11 R HA 0.199 4.539 4.340 -0.000 0.000 0.274 11 R C 0.100 176.336 176.300 -0.106 0.000 1.032 11 R CA -0.573 55.462 56.100 -0.108 0.000 0.866 11 R CB 0.615 30.871 30.300 -0.073 0.000 1.263 11 R HN 0.460 nan 8.270 nan 0.000 0.475 12 N N 0.582 119.244 118.700 -0.064 0.000 2.765 12 N HA -0.208 4.532 4.740 -0.000 0.000 0.248 12 N C -1.287 174.196 175.510 -0.045 0.000 1.063 12 N CA 1.876 54.897 53.050 -0.047 0.000 0.862 12 N CB -0.246 38.215 38.487 -0.045 0.000 1.145 12 N HN 0.516 nan 8.380 nan 0.000 0.581 13 K N 0.055 120.421 120.400 -0.056 0.000 2.443 13 K HA 0.402 4.722 4.320 -0.000 0.000 0.251 13 K C -0.257 176.334 176.600 -0.015 0.000 0.972 13 K CA -0.684 55.582 56.287 -0.035 0.000 0.833 13 K CB 1.623 34.090 32.500 -0.054 0.000 1.317 13 K HN 0.036 nan 8.250 nan 0.000 0.441 14 R N 0.588 121.092 120.500 0.007 0.000 2.644 14 R HA -0.094 4.246 4.340 -0.000 0.000 0.265 14 R C 1.126 177.440 176.300 0.023 0.000 0.985 14 R CA -0.103 56.007 56.100 0.017 0.000 1.097 14 R CB 0.088 30.404 30.300 0.026 0.000 0.931 14 R HN 0.351 nan 8.270 nan 0.000 0.419 15 V N 2.230 122.159 119.914 0.026 0.000 2.427 15 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 15 V C 1.964 178.092 176.094 0.058 0.000 1.051 15 V CA 2.125 64.447 62.300 0.037 0.000 1.048 15 V CB -0.670 31.174 31.823 0.037 0.000 0.666 15 V HN 0.895 nan 8.190 nan 0.000 0.456 16 D N 0.699 121.132 120.400 0.055 0.000 2.117 16 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 16 D C 2.048 178.393 176.300 0.076 0.000 0.987 16 D CA 1.440 55.478 54.000 0.063 0.000 0.829 16 D CB -0.684 40.145 40.800 0.049 0.000 0.961 16 D HN 0.346 nan 8.370 nan 0.000 0.460 17 V N 1.625 121.588 119.914 0.082 0.000 2.255 17 V HA -0.153 3.967 4.120 -0.000 0.000 0.243 17 V C 2.957 179.178 176.094 0.212 0.000 1.038 17 V CA 1.889 64.264 62.300 0.125 0.000 1.008 17 V CB -1.019 30.875 31.823 0.117 0.000 0.645 17 V HN 0.378 nan 8.190 nan 0.000 0.449 18 A N -0.130 122.770 122.820 0.134 0.000 1.892 18 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 18 A C 2.208 179.900 177.584 0.181 0.000 1.188 18 A CA 2.061 54.142 52.037 0.075 0.000 0.631 18 A CB -0.742 18.227 19.000 -0.050 0.000 0.822 18 A HN 0.510 nan 8.150 nan 0.000 0.447 19 L N -0.864 120.441 121.223 0.137 0.000 2.129 19 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 19 L C 2.737 179.704 176.870 0.163 0.000 1.087 19 L CA 1.727 56.649 54.840 0.137 0.000 0.757 19 L CB -0.972 41.158 42.059 0.119 0.000 0.896 19 L HN 0.375 nan 8.230 nan 0.000 0.434 20 T N -1.200 113.462 114.554 0.180 0.000 2.721 20 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 20 T C 1.370 176.116 174.700 0.077 0.000 1.038 20 T CA 1.422 63.581 62.100 0.098 0.000 1.145 20 T CB -0.345 68.555 68.868 0.053 0.000 0.858 20 T HN 0.277 nan 8.240 nan 0.000 0.459 21 Y N 0.818 121.130 120.300 0.020 0.000 2.751 21 Y HA 0.160 4.710 4.550 -0.000 0.000 0.310 21 Y C 0.986 176.915 175.900 0.048 0.000 1.176 21 Y CA -0.323 57.796 58.100 0.031 0.000 1.360 21 Y CB -0.945 37.532 38.460 0.028 0.000 0.999 21 Y HN 0.290 nan 8.280 nan 0.000 0.532 22 I N -1.409 119.256 120.570 0.159 0.000 2.577 22 I HA -0.047 4.123 4.170 -0.000 0.000 0.300 22 I C 1.246 177.436 176.117 0.122 0.000 0.990 22 I CA -0.735 60.647 61.300 0.136 0.000 1.283 22 I CB 0.861 38.928 38.000 0.112 0.000 1.411 22 I HN -0.047 nan 8.210 nan 0.000 0.515 23 Y N 4.082 124.385 120.300 0.005 0.000 2.070 23 Y HA -0.133 4.417 4.550 -0.000 0.000 0.279 23 Y C 2.140 178.013 175.900 -0.046 0.000 1.134 23 Y CA 1.855 59.943 58.100 -0.020 0.000 1.113 23 Y CB -0.635 37.820 38.460 -0.009 0.000 0.981 23 Y HN 0.612 nan 8.280 nan 0.000 0.487 24 G N -0.060 108.641 108.800 -0.165 0.000 2.956 24 G HA2 0.118 4.078 3.960 -0.000 0.000 0.207 24 G HA3 0.118 4.078 3.960 -0.000 0.000 0.207 24 G C 0.186 174.904 174.900 -0.304 0.000 1.162 24 G CA 0.009 44.932 45.100 -0.295 0.000 0.796 24 G HN 0.273 nan 8.290 nan 0.000 0.527 25 I N -0.032 120.412 120.570 -0.211 0.000 2.530 25 I HA 0.654 4.824 4.170 -0.000 0.000 0.297 25 I C 0.523 176.536 176.117 -0.173 0.000 1.011 25 I CA -0.862 60.302 61.300 -0.226 0.000 1.107 25 I CB 2.322 40.256 38.000 -0.109 0.000 1.285 25 I HN 0.032 nan 8.210 nan 0.000 0.436 26 G N 3.160 111.844 108.800 -0.193 0.000 2.866 26 G HA2 0.320 4.280 3.960 -0.000 0.000 0.289 26 G HA3 0.320 4.280 3.960 -0.000 0.000 0.289 26 G C 0.200 175.041 174.900 -0.099 0.000 1.396 26 G CA -0.421 44.598 45.100 -0.135 0.000 0.848 26 G HN 0.403 nan 8.290 nan 0.000 0.515 27 K N -0.269 120.090 120.400 -0.068 0.000 2.077 27 K HA -0.221 4.099 4.320 -0.000 0.000 0.213 27 K C 2.660 179.240 176.600 -0.034 0.000 1.051 27 K CA 1.964 58.229 56.287 -0.037 0.000 0.929 27 K CB -0.884 31.598 32.500 -0.030 0.000 0.715 27 K HN 0.486 nan 8.250 nan 0.000 0.451 28 A N 1.421 124.205 122.820 -0.060 0.000 1.828 28 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 28 A C 2.241 179.797 177.584 -0.045 0.000 1.203 28 A CA 1.585 53.593 52.037 -0.048 0.000 0.614 28 A CB -0.602 18.357 19.000 -0.068 0.000 0.844 28 A HN 0.284 nan 8.150 nan 0.000 0.445 29 R N -0.452 119.948 120.500 -0.167 0.000 2.200 29 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 29 R C 2.319 178.614 176.300 -0.008 0.000 1.127 29 R CA 0.944 56.885 56.100 -0.264 0.000 0.989 29 R CB -0.457 29.279 30.300 -0.940 0.000 0.869 29 R HN 0.571 nan 8.270 nan 0.000 0.459 30 A N 1.427 124.241 122.820 -0.010 0.000 1.832 30 A HA -0.208 4.112 4.320 -0.000 0.000 0.214 30 A C 2.017 179.673 177.584 0.120 0.000 1.200 30 A CA 1.425 53.507 52.037 0.075 0.000 0.610 30 A CB -0.434 18.590 19.000 0.041 0.000 0.842 30 A HN 0.195 nan 8.150 nan 0.000 0.444 31 K N -0.311 120.137 120.400 0.080 0.000 2.211 31 K HA -0.216 4.104 4.320 -0.000 0.000 0.204 31 K C 2.000 178.668 176.600 0.114 0.000 1.047 31 K CA 1.710 58.044 56.287 0.079 0.000 0.935 31 K CB -0.103 32.427 32.500 0.050 0.000 0.728 31 K HN 0.677 nan 8.250 nan 0.000 0.452 32 E N -0.342 119.966 120.200 0.181 0.000 2.046 32 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 32 E C 1.782 178.552 176.600 0.283 0.000 0.982 32 E CA 0.957 57.510 56.400 0.255 0.000 0.800 32 E CB -0.093 29.847 29.700 0.400 0.000 0.756 32 E HN 0.405 nan 8.360 nan 0.000 0.449 33 A N 1.111 124.201 122.820 0.450 0.000 1.898 33 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 33 A C 2.152 179.789 177.584 0.088 0.000 1.181 33 A CA 0.926 53.198 52.037 0.392 0.000 0.620 33 A CB -0.611 18.744 19.000 0.591 0.000 0.819 33 A HN 0.315 nan 8.150 nan 0.000 0.442 34 L N -0.855 120.432 121.223 0.107 0.000 2.456 34 L HA -0.128 4.212 4.340 -0.000 0.000 0.224 34 L C 2.396 179.262 176.870 -0.006 0.000 1.148 34 L CA 1.243 56.108 54.840 0.043 0.000 0.825 34 L CB -0.367 41.725 42.059 0.055 0.000 0.937 34 L HN 0.482 nan 8.230 nan 0.000 0.450 35 E N 1.178 121.370 120.200 -0.014 0.000 2.021 35 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 35 E C 1.133 177.661 176.600 -0.120 0.000 0.971 35 E CA 0.955 57.331 56.400 -0.040 0.000 0.825 35 E CB 0.127 29.824 29.700 -0.005 0.000 0.788 35 E HN 0.097 nan 8.360 nan 0.000 0.460 36 K N 0.147 120.409 120.400 -0.230 0.000 3.319 36 K HA 0.047 4.367 4.320 -0.000 0.000 0.296 36 K C -0.225 176.102 176.600 -0.454 0.000 0.916 36 K CA 0.643 56.698 56.287 -0.387 0.000 1.103 36 K CB -0.031 32.092 32.500 -0.629 0.000 1.142 36 K HN 0.116 nan 8.250 nan 0.000 0.416 37 T N -1.325 113.081 114.554 -0.247 0.000 3.339 37 T HA 0.045 4.395 4.350 -0.000 0.000 0.280 37 T C 0.309 174.957 174.700 -0.087 0.000 0.857 37 T CA 0.036 62.034 62.100 -0.170 0.000 0.838 37 T CB 0.753 69.534 68.868 -0.145 0.000 1.241 37 T HN 0.467 nan 8.240 nan 0.000 0.713 38 G N 2.442 111.197 108.800 -0.075 0.000 2.296 38 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.263 38 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.263 38 G C -0.327 174.558 174.900 -0.025 0.000 0.887 38 G CA 0.173 45.247 45.100 -0.043 0.000 1.318 38 G HN 0.631 nan 8.290 nan 0.000 0.403 39 I N 0.867 121.429 120.570 -0.014 0.000 2.500 39 I HA 0.159 4.329 4.170 -0.000 0.000 0.286 39 I C 0.461 176.580 176.117 0.004 0.000 1.063 39 I CA -0.854 60.445 61.300 -0.002 0.000 1.062 39 I CB 1.803 39.807 38.000 0.006 0.000 1.223 39 I HN 0.461 nan 8.210 nan 0.000 0.435 40 N N 7.955 126.657 118.700 0.004 0.000 2.386 40 N HA -0.010 4.730 4.740 -0.000 0.000 0.273 40 N C -1.674 173.843 175.510 0.012 0.000 1.331 40 N CA -0.900 52.154 53.050 0.007 0.000 0.891 40 N CB 0.964 39.454 38.487 0.005 0.000 1.139 40 N HN 0.312 nan 8.380 nan 0.000 0.487 41 P HA -0.197 nan 4.420 nan 0.000 0.217 41 P C 0.598 177.911 177.300 0.022 0.000 1.148 41 P CA 1.130 64.244 63.100 0.024 0.000 0.834 41 P CB 0.154 31.870 31.700 0.025 0.000 0.783 42 A N -0.975 121.855 122.820 0.016 0.000 2.168 42 A HA -0.018 4.302 4.320 -0.000 0.000 0.215 42 A C 1.077 178.668 177.584 0.012 0.000 1.152 42 A CA 0.960 53.005 52.037 0.014 0.000 0.716 42 A CB -1.607 17.399 19.000 0.011 0.000 0.794 42 A HN 0.316 nan 8.150 nan 0.000 0.465 43 T N -1.547 113.014 114.554 0.011 0.000 2.918 43 T HA 0.469 4.819 4.350 -0.000 0.000 0.302 43 T C 0.091 174.795 174.700 0.007 0.000 1.045 43 T CA -0.603 61.502 62.100 0.008 0.000 1.114 43 T CB 0.819 69.691 68.868 0.007 0.000 0.965 43 T HN 0.207 nan 8.240 nan 0.000 0.540 44 R N 1.806 122.308 120.500 0.002 0.000 2.490 44 R HA 0.355 4.695 4.340 -0.000 0.000 0.280 44 R C 1.423 177.720 176.300 -0.004 0.000 1.077 44 R CA -0.549 55.550 56.100 -0.003 0.000 1.065 44 R CB 0.211 30.507 30.300 -0.006 0.000 1.003 44 R HN 0.597 nan 8.270 nan 0.000 0.470 45 V N 4.135 124.043 119.914 -0.010 0.000 2.469 45 V HA -0.335 3.785 4.120 -0.000 0.000 0.251 45 V C 1.794 177.882 176.094 -0.010 0.000 1.064 45 V CA 2.271 64.565 62.300 -0.010 0.000 1.066 45 V CB -0.731 31.078 31.823 -0.024 0.000 0.667 45 V HN 0.770 nan 8.190 nan 0.000 0.461 46 K N 0.176 120.568 120.400 -0.013 0.000 2.148 46 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 46 K C 1.047 177.643 176.600 -0.006 0.000 1.050 46 K CA 1.597 57.877 56.287 -0.011 0.000 0.942 46 K CB -0.260 32.232 32.500 -0.013 0.000 0.724 46 K HN 0.364 nan 8.250 nan 0.000 0.446 47 D N 1.132 121.530 120.400 -0.004 0.000 2.370 47 D HA 0.132 4.772 4.640 -0.000 0.000 0.230 47 D C 0.092 176.392 176.300 0.001 0.000 1.143 47 D CA 0.148 54.147 54.000 -0.001 0.000 0.834 47 D CB 0.143 40.943 40.800 -0.001 0.000 0.944 47 D HN 0.183 nan 8.370 nan 0.000 0.504 48 L N 0.489 121.713 121.223 0.002 0.000 2.418 48 L HA 0.171 4.511 4.340 -0.000 0.000 0.265 48 L C 0.856 177.728 176.870 0.004 0.000 1.143 48 L CA -0.052 54.791 54.840 0.005 0.000 0.809 48 L CB 1.243 43.307 42.059 0.008 0.000 1.124 48 L HN -0.209 nan 8.230 nan 0.000 0.456 49 T N 0.765 115.322 114.554 0.005 0.000 2.897 49 T HA 0.015 4.365 4.350 -0.000 0.000 0.294 49 T C 0.887 175.590 174.700 0.006 0.000 1.004 49 T CA -0.349 61.753 62.100 0.004 0.000 1.106 49 T CB 1.534 70.404 68.868 0.003 0.000 0.949 49 T HN 0.597 nan 8.240 nan 0.000 0.520 50 E N 3.029 123.232 120.200 0.005 0.000 2.097 50 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 50 E C 2.161 178.765 176.600 0.007 0.000 1.000 50 E CA 1.896 58.300 56.400 0.006 0.000 0.804 50 E CB -0.440 29.263 29.700 0.005 0.000 0.740 50 E HN 0.721 nan 8.360 nan 0.000 0.454 51 A N 0.654 123.477 122.820 0.005 0.000 1.902 51 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 51 A C 2.093 179.681 177.584 0.006 0.000 1.181 51 A CA 1.838 53.877 52.037 0.005 0.000 0.623 51 A CB -0.613 18.388 19.000 0.002 0.000 0.818 51 A HN 0.398 nan 8.150 nan 0.000 0.443 52 E N -0.398 119.806 120.200 0.007 0.000 2.072 52 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 52 E C 1.948 178.559 176.600 0.018 0.000 0.985 52 E CA 1.239 57.644 56.400 0.009 0.000 0.801 52 E CB -0.285 29.420 29.700 0.008 0.000 0.750 52 E HN 0.397 nan 8.360 nan 0.000 0.452 53 V N 1.211 121.136 119.914 0.019 0.000 2.490 53 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 53 V C 2.272 178.384 176.094 0.029 0.000 1.061 53 V CA 1.200 63.516 62.300 0.026 0.000 1.064 53 V CB -0.278 31.558 31.823 0.020 0.000 0.670 53 V HN 0.122 nan 8.190 nan 0.000 0.461 54 V N -0.218 119.709 119.914 0.022 0.000 2.323 54 V HA -0.191 3.929 4.120 -0.000 0.000 0.244 54 V C 2.504 178.615 176.094 0.028 0.000 1.041 54 V CA 2.078 64.392 62.300 0.022 0.000 1.025 54 V CB -0.791 31.041 31.823 0.015 0.000 0.656 54 V HN 0.440 nan 8.190 nan 0.000 0.451 55 R N -0.121 120.394 120.500 0.024 0.000 2.096 55 R HA -0.183 4.157 4.340 -0.000 0.000 0.240 55 R C 2.394 178.727 176.300 0.054 0.000 1.139 55 R CA 1.873 57.989 56.100 0.026 0.000 0.952 55 R CB -0.362 29.943 30.300 0.008 0.000 0.854 55 R HN 0.467 nan 8.270 nan 0.000 0.436 56 L N 0.489 121.747 121.223 0.059 0.000 2.017 56 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 56 L C 2.810 179.747 176.870 0.112 0.000 1.073 56 L CA 1.453 56.352 54.840 0.098 0.000 0.745 56 L CB -0.342 41.767 42.059 0.084 0.000 0.894 56 L HN 0.279 nan 8.230 nan 0.000 0.432 57 R N -0.391 120.154 120.500 0.075 0.000 2.152 57 R HA -0.173 4.167 4.340 -0.000 0.000 0.232 57 R C 1.952 178.279 176.300 0.046 0.000 1.117 57 R CA 1.323 57.460 56.100 0.062 0.000 0.981 57 R CB 0.076 30.403 30.300 0.045 0.000 0.870 57 R HN 0.415 nan 8.270 nan 0.000 0.451 58 E N -0.351 119.878 120.200 0.047 0.000 2.076 58 E HA -0.190 4.160 4.350 -0.000 0.000 0.190 58 E C 1.611 178.216 176.600 0.009 0.000 0.979 58 E CA 0.869 57.284 56.400 0.025 0.000 0.807 58 E CB -0.569 29.149 29.700 0.030 0.000 0.761 58 E HN 0.409 nan 8.360 nan 0.000 0.454 59 Y N 1.420 121.670 120.300 -0.084 0.000 2.421 59 Y HA -0.145 4.405 4.550 -0.000 0.000 0.292 59 Y C 1.978 177.719 175.900 -0.264 0.000 1.136 59 Y CA 0.790 58.792 58.100 -0.164 0.000 1.255 59 Y CB 0.129 38.505 38.460 -0.140 0.000 0.991 59 Y HN -0.196 nan 8.280 nan 0.000 0.552 60 V N -0.417 119.375 119.914 -0.203 0.000 2.492 60 V HA -0.124 3.996 4.120 -0.000 0.000 0.241 60 V C 1.971 178.015 176.094 -0.083 0.000 1.041 60 V CA 1.549 63.748 62.300 -0.169 0.000 1.057 60 V CB -0.250 31.671 31.823 0.163 0.000 0.711 60 V HN 0.228 nan 8.190 nan 0.000 0.468 61 E N 0.624 120.802 120.200 -0.037 0.000 2.204 61 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 61 E C 0.411 176.971 176.600 -0.068 0.000 0.989 61 E CA 0.645 57.038 56.400 -0.011 0.000 0.824 61 E CB -0.043 29.660 29.700 0.005 0.000 0.756 61 E HN 0.635 nan 8.360 nan 0.000 0.477 62 N N -0.194 118.415 118.700 -0.153 0.000 2.511 62 N HA 0.095 4.835 4.740 -0.000 0.000 0.249 62 N C -0.182 175.099 175.510 -0.381 0.000 0.971 62 N CA -0.014 52.924 53.050 -0.187 0.000 0.938 62 N CB 1.681 40.090 38.487 -0.130 0.000 1.131 62 N HN -0.077 nan 8.380 nan 0.000 0.505 63 T N 0.655 114.987 114.554 -0.371 0.000 5.591 63 T HA -0.080 4.270 4.350 -0.000 0.000 0.272 63 T C -1.412 173.056 174.700 -0.388 0.000 2.186 63 T CA -0.177 61.570 62.100 -0.589 0.000 3.722 63 T CB -0.719 67.362 68.868 -1.311 0.000 0.465 63 T HN 0.429 nan 8.240 nan 0.000 0.406 64 W N 2.599 123.809 121.300 -0.150 0.000 2.647 64 W HA 0.758 5.418 4.660 -0.000 0.000 0.353 64 W C 0.053 176.532 176.519 -0.067 0.000 1.080 64 W CA -0.945 56.340 57.345 -0.100 0.000 1.208 64 W CB 1.265 30.663 29.460 -0.104 0.000 1.396 64 W HN 0.290 nan 8.180 nan 0.000 0.573 65 K N 2.042 122.561 120.400 0.198 0.000 2.253 65 K HA 0.549 4.869 4.320 -0.000 0.000 0.277 65 K C -0.583 176.076 176.600 0.098 0.000 1.053 65 K CA -0.035 56.317 56.287 0.109 0.000 0.892 65 K CB 0.321 32.864 32.500 0.071 0.000 1.102 65 K HN 0.391 nan 8.250 nan 0.000 0.469 66 L N 2.237 123.525 121.223 0.109 0.000 2.211 66 L HA 0.448 4.788 4.340 -0.000 0.000 0.259 66 L C 0.634 177.607 176.870 0.172 0.000 1.031 66 L CA -1.251 53.660 54.840 0.118 0.000 0.877 66 L CB 0.810 42.946 42.059 0.127 0.000 1.457 66 L HN 0.714 nan 8.230 nan 0.000 0.466 67 E N 0.553 120.903 120.200 0.251 0.000 3.600 67 E HA -0.319 4.031 4.350 -0.000 0.000 0.319 67 E C 1.244 177.947 176.600 0.172 0.000 1.543 67 E CA 1.536 58.080 56.400 0.239 0.000 2.100 67 E CB -1.089 28.682 29.700 0.119 0.000 1.919 67 E HN 1.025 nan 8.360 nan 0.000 0.446 68 G N 0.624 109.452 108.800 0.047 0.000 2.507 68 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.221 68 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.221 68 G C 1.423 176.349 174.900 0.043 0.000 1.119 68 G CA 1.600 46.703 45.100 0.006 0.000 0.751 68 G HN 0.557 nan 8.290 nan 0.000 0.574 69 E N -0.335 119.905 120.200 0.068 0.000 2.110 69 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 69 E C 2.396 179.046 176.600 0.084 0.000 0.988 69 E CA 0.427 56.864 56.400 0.062 0.000 0.804 69 E CB -0.196 29.539 29.700 0.058 0.000 0.745 69 E HN 0.457 nan 8.360 nan 0.000 0.458 70 L N 0.513 121.820 121.223 0.140 0.000 2.056 70 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 70 L C 2.571 179.562 176.870 0.202 0.000 1.078 70 L CA 1.271 56.211 54.840 0.167 0.000 0.749 70 L CB -0.173 42.014 42.059 0.214 0.000 0.901 70 L HN 0.154 nan 8.230 nan 0.000 0.433 71 R N -0.266 120.370 120.500 0.227 0.000 2.073 71 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 71 R C 2.295 178.626 176.300 0.052 0.000 1.134 71 R CA 1.333 57.504 56.100 0.118 0.000 0.952 71 R CB -0.633 29.634 30.300 -0.056 0.000 0.850 71 R HN 0.405 nan 8.270 nan 0.000 0.433 72 A N 1.160 124.001 122.820 0.035 0.000 2.032 72 A HA -0.268 4.052 4.320 -0.000 0.000 0.221 72 A C 2.017 179.612 177.584 0.019 0.000 1.165 72 A CA 1.727 53.774 52.037 0.017 0.000 0.645 72 A CB -0.393 18.616 19.000 0.017 0.000 0.807 72 A HN 0.449 nan 8.150 nan 0.000 0.453 73 E N -0.618 119.603 120.200 0.035 0.000 2.014 73 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 73 E C 1.988 178.598 176.600 0.016 0.000 0.980 73 E CA 1.064 57.479 56.400 0.025 0.000 0.807 73 E CB -0.116 29.604 29.700 0.032 0.000 0.770 73 E HN 0.266 nan 8.360 nan 0.000 0.451 74 V N 1.708 121.641 119.914 0.032 0.000 2.231 74 V HA -0.370 3.750 4.120 -0.000 0.000 0.250 74 V C 2.475 178.558 176.094 -0.020 0.000 1.058 74 V CA 2.191 64.500 62.300 0.014 0.000 1.022 74 V CB -1.043 30.809 31.823 0.049 0.000 0.640 74 V HN 0.497 nan 8.190 nan 0.000 0.445 75 A N -0.201 122.610 122.820 -0.015 0.000 1.927 75 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 75 A C 2.387 179.943 177.584 -0.046 0.000 1.185 75 A CA 2.841 54.853 52.037 -0.041 0.000 0.639 75 A CB -0.913 18.069 19.000 -0.029 0.000 0.820 75 A HN 0.695 nan 8.150 nan 0.000 0.451 76 A N -0.227 122.578 122.820 -0.026 0.000 1.898 76 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 76 A C 1.982 179.548 177.584 -0.029 0.000 1.181 76 A CA 1.565 53.588 52.037 -0.023 0.000 0.620 76 A CB -0.578 18.416 19.000 -0.009 0.000 0.819 76 A HN 0.587 nan 8.150 nan 0.000 0.442 77 N N 0.308 118.991 118.700 -0.028 0.000 2.058 77 N HA -0.125 4.615 4.740 -0.000 0.000 0.191 77 N C 1.764 177.241 175.510 -0.055 0.000 1.037 77 N CA 1.702 54.736 53.050 -0.027 0.000 0.848 77 N CB -0.460 38.018 38.487 -0.016 0.000 1.021 77 N HN 0.542 nan 8.380 nan 0.000 0.422 78 I N 1.479 121.981 120.570 -0.113 0.000 2.163 78 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 78 I C 2.499 178.524 176.117 -0.154 0.000 1.085 78 I CA 1.148 62.308 61.300 -0.233 0.000 1.347 78 I CB -0.213 37.545 38.000 -0.404 0.000 1.044 78 I HN 0.135 nan 8.210 nan 0.000 0.408 79 K N 0.935 121.274 120.400 -0.102 0.000 2.280 79 K HA -0.198 4.122 4.320 -0.000 0.000 0.202 79 K C 2.270 178.850 176.600 -0.033 0.000 1.047 79 K CA 1.002 57.252 56.287 -0.061 0.000 0.942 79 K CB 0.013 32.487 32.500 -0.044 0.000 0.739 79 K HN 0.232 nan 8.250 nan 0.000 0.457 80 R N 1.259 121.742 120.500 -0.029 0.000 2.056 80 R HA -0.076 4.264 4.340 -0.000 0.000 0.227 80 R C 2.385 178.687 176.300 0.003 0.000 1.149 80 R CA 1.454 57.548 56.100 -0.010 0.000 0.937 80 R CB -0.467 29.829 30.300 -0.006 0.000 0.835 80 R HN 0.320 nan 8.270 nan 0.000 0.430 81 L N -0.380 120.849 121.223 0.010 0.000 2.633 81 L HA 0.049 4.389 4.340 -0.000 0.000 0.235 81 L C 1.895 178.791 176.870 0.042 0.000 1.163 81 L CA 0.874 55.735 54.840 0.035 0.000 0.859 81 L CB -0.214 41.880 42.059 0.058 0.000 0.973 81 L HN 0.324 nan 8.230 nan 0.000 0.451 82 M N -0.380 119.233 119.600 0.021 0.000 2.691 82 M HA 0.021 4.501 4.480 -0.000 0.000 0.261 82 M C 1.368 177.677 176.300 0.015 0.000 1.227 82 M CA 0.835 56.149 55.300 0.023 0.000 1.197 82 M CB 0.163 32.764 32.600 0.003 0.000 1.294 82 M HN 0.125 nan 8.290 nan 0.000 0.508 83 D N 1.767 122.171 120.400 0.007 0.000 2.263 83 D HA -0.009 4.631 4.640 -0.000 0.000 0.208 83 D C 0.833 177.141 176.300 0.012 0.000 0.971 83 D CA 0.992 54.996 54.000 0.007 0.000 0.867 83 D CB -0.175 40.626 40.800 0.002 0.000 0.929 83 D HN 0.509 nan 8.370 nan 0.000 0.492 84 I N -3.379 117.201 120.570 0.018 0.000 2.676 84 I HA 0.461 4.631 4.170 -0.000 0.000 0.309 84 I C 1.704 177.838 176.117 0.029 0.000 0.990 84 I CA -0.863 60.450 61.300 0.022 0.000 1.168 84 I CB 1.538 39.552 38.000 0.023 0.000 1.343 84 I HN -0.175 nan 8.210 nan 0.000 0.482 85 G N 2.545 111.364 108.800 0.031 0.000 2.812 85 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.218 85 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.218 85 G C 0.742 175.675 174.900 0.054 0.000 1.287 85 G CA 1.096 46.220 45.100 0.040 0.000 0.796 85 G HN 1.102 nan 8.290 nan 0.000 0.649 86 C N -1.525 117.814 119.300 0.064 0.000 0.453 86 C HA -0.245 4.215 4.460 -0.000 0.000 0.372 86 C C 1.532 176.592 174.990 0.116 0.000 0.784 86 C CA 0.047 59.118 59.018 0.087 0.000 1.622 86 C CB -1.573 26.208 27.740 0.069 0.000 3.360 86 C HN 0.640 nan 8.230 nan 0.000 1.067 87 Y N 5.017 125.324 120.300 0.010 0.000 2.145 87 Y HA -0.048 4.502 4.550 -0.000 0.000 0.286 87 Y C 2.341 178.238 175.900 -0.005 0.000 1.145 87 Y CA 2.443 60.544 58.100 0.000 0.000 1.148 87 Y CB -0.354 38.102 38.460 -0.007 0.000 0.981 87 Y HN 0.817 nan 8.280 nan 0.000 0.507 88 R N -0.240 120.230 120.500 -0.049 0.000 2.117 88 R HA -0.185 4.155 4.340 -0.000 0.000 0.243 88 R C 2.555 178.790 176.300 -0.109 0.000 1.143 88 R CA 1.197 57.207 56.100 -0.150 0.000 0.968 88 R CB -1.128 29.176 30.300 0.007 0.000 0.863 88 R HN 0.529 nan 8.270 nan 0.000 0.444 89 G N 1.623 110.428 108.800 0.009 0.000 2.587 89 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 89 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 89 G C 1.419 176.312 174.900 -0.011 0.000 1.240 89 G CA 0.791 45.925 45.100 0.056 0.000 0.794 89 G HN 0.145 nan 8.290 nan 0.000 0.580 90 L N -0.023 121.156 121.223 -0.074 0.000 2.010 90 L HA -0.217 4.123 4.340 -0.000 0.000 0.219 90 L C 3.299 180.071 176.870 -0.163 0.000 1.077 90 L CA 1.636 56.415 54.840 -0.101 0.000 0.773 90 L CB -0.360 41.633 42.059 -0.111 0.000 0.892 90 L HN 0.163 nan 8.230 nan 0.000 0.436 91 R N -0.790 119.513 120.500 -0.329 0.000 2.103 91 R HA -0.186 4.154 4.340 -0.000 0.000 0.242 91 R C 2.091 178.253 176.300 -0.230 0.000 1.142 91 R CA 1.363 57.254 56.100 -0.347 0.000 0.960 91 R CB -1.376 28.620 30.300 -0.507 0.000 0.858 91 R HN 0.547 nan 8.270 nan 0.000 0.439 92 H N 0.309 119.310 119.070 -0.115 0.000 2.423 92 H HA 0.053 4.609 4.556 -0.000 0.000 0.297 92 H C 2.184 177.478 175.328 -0.057 0.000 1.075 92 H CA 1.038 57.043 56.048 -0.071 0.000 1.342 92 H CB 0.143 29.872 29.762 -0.055 0.000 1.395 92 H HN 0.186 nan 8.280 nan 0.000 0.530 93 R N 0.294 120.824 120.500 0.051 0.000 2.057 93 R HA -0.029 4.311 4.340 -0.000 0.000 0.229 93 R C 2.483 178.781 176.300 -0.003 0.000 1.136 93 R CA 0.628 56.739 56.100 0.019 0.000 0.952 93 R CB 0.107 30.409 30.300 0.003 0.000 0.848 93 R HN 0.154 nan 8.270 nan 0.000 0.430 94 R N -0.477 120.005 120.500 -0.030 0.000 2.127 94 R HA -0.056 4.284 4.340 -0.000 0.000 0.238 94 R C 1.405 177.689 176.300 -0.027 0.000 1.134 94 R CA 1.320 57.400 56.100 -0.033 0.000 0.975 94 R CB -0.489 29.779 30.300 -0.054 0.000 0.865 94 R HN 0.593 nan 8.270 nan 0.000 0.447 95 G N 0.392 109.173 108.800 -0.032 0.000 2.131 95 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.223 95 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.223 95 G C -0.033 174.841 174.900 -0.042 0.000 0.990 95 G CA -0.069 45.020 45.100 -0.020 0.000 0.671 95 G HN 0.175 nan 8.290 nan 0.000 0.521 96 L N 1.713 122.891 121.223 -0.075 0.000 2.360 96 L HA 0.500 4.840 4.340 -0.000 0.000 0.271 96 L C -1.269 175.532 176.870 -0.115 0.000 1.057 96 L CA -2.479 52.313 54.840 -0.079 0.000 0.803 96 L CB 0.982 42.995 42.059 -0.076 0.000 1.207 96 L HN -0.079 nan 8.230 nan 0.000 0.445 97 P HA -0.111 nan 4.420 nan 0.000 0.268 97 P C 0.024 177.240 177.300 -0.141 0.000 1.189 97 P CA 0.179 63.225 63.100 -0.090 0.000 0.771 97 P CB 0.698 32.370 31.700 -0.046 0.000 0.822 98 V N 1.761 121.582 119.914 -0.155 0.000 3.276 98 V HA 0.210 4.330 4.120 -0.000 0.000 0.319 98 V C 1.256 177.306 176.094 -0.073 0.000 1.427 98 V CA 0.375 62.560 62.300 -0.191 0.000 1.102 98 V CB -0.663 30.955 31.823 -0.343 0.000 1.020 98 V HN 0.514 nan 8.190 nan 0.000 0.456 99 R N 1.020 121.501 120.500 -0.032 0.000 2.834 99 R HA 0.414 4.754 4.340 -0.000 0.000 0.362 99 R C 1.016 177.327 176.300 0.017 0.000 1.147 99 R CA 0.153 56.254 56.100 0.001 0.000 1.125 99 R CB 1.018 31.315 30.300 -0.004 0.000 1.361 99 R HN 0.374 nan 8.270 nan 0.000 0.598 100 G N 2.033 110.857 108.800 0.041 0.000 2.372 100 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.297 100 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.297 100 G C -0.310 174.604 174.900 0.024 0.000 1.005 100 G CA 0.352 45.480 45.100 0.046 0.000 1.173 100 G HN 0.386 nan 8.290 nan 0.000 0.511 101 Q N -0.939 118.871 119.800 0.016 0.000 2.306 101 Q HA 0.588 4.928 4.340 -0.000 0.000 0.265 101 Q C 0.589 176.595 176.000 0.009 0.000 1.022 101 Q CA -1.042 54.765 55.803 0.007 0.000 0.853 101 Q CB 1.230 29.968 28.738 -0.001 0.000 1.327 101 Q HN 0.667 nan 8.270 nan 0.000 0.449 102 R N -0.096 120.408 120.500 0.007 0.000 2.502 102 R HA 0.032 4.372 4.340 -0.000 0.000 0.292 102 R C 0.392 176.695 176.300 0.004 0.000 0.998 102 R CA 0.723 56.827 56.100 0.007 0.000 1.056 102 R CB -0.102 30.201 30.300 0.004 0.000 0.939 102 R HN 0.819 nan 8.270 nan 0.000 0.411 103 T N -0.331 114.226 114.554 0.006 0.000 3.037 103 T HA 0.007 4.357 4.350 -0.000 0.000 0.252 103 T C 1.742 176.443 174.700 0.002 0.000 1.073 103 T CA -0.018 62.083 62.100 0.002 0.000 1.091 103 T CB -0.055 68.814 68.868 0.003 0.000 0.935 103 T HN 0.673 nan 8.240 nan 0.000 0.488 104 R N 2.038 122.541 120.500 0.004 0.000 2.133 104 R HA -0.116 4.224 4.340 -0.000 0.000 0.245 104 R C 1.198 177.499 176.300 0.001 0.000 1.137 104 R CA 2.192 58.294 56.100 0.003 0.000 0.947 104 R CB -0.591 29.710 30.300 0.003 0.000 0.865 104 R HN 0.675 nan 8.270 nan 0.000 0.437 105 T N -3.050 111.504 114.554 0.000 0.000 2.676 105 T HA 0.214 4.564 4.350 -0.000 0.000 0.269 105 T C -0.466 174.233 174.700 -0.001 0.000 0.952 105 T CA -0.808 61.292 62.100 -0.001 0.000 1.040 105 T CB 0.701 69.569 68.868 -0.000 0.000 1.352 105 T HN 0.293 nan 8.240 nan 0.000 0.554 106 N N 1.025 119.724 118.700 -0.002 0.000 2.913 106 N HA -0.127 4.613 4.740 -0.000 0.000 0.301 106 N C 0.082 175.590 175.510 -0.004 0.000 1.061 106 N CA 0.873 53.921 53.050 -0.003 0.000 0.827 106 N CB -0.950 37.536 38.487 -0.002 0.000 0.971 106 N HN 0.985 nan 8.380 nan 0.000 0.606 107 A N 1.079 123.897 122.820 -0.005 0.000 2.573 107 A HA 0.203 4.523 4.320 -0.000 0.000 0.269 107 A C 1.419 178.998 177.584 -0.007 0.000 0.901 107 A CA -0.491 51.542 52.037 -0.007 0.000 1.066 107 A CB 0.563 19.558 19.000 -0.008 0.000 1.221 107 A HN 0.171 nan 8.150 nan 0.000 0.483 108 R N 0.178 120.674 120.500 -0.006 0.000 2.088 108 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 108 R C 1.869 178.166 176.300 -0.005 0.000 1.136 108 R CA 2.188 58.285 56.100 -0.005 0.000 0.926 108 R CB -1.630 28.668 30.300 -0.004 0.000 0.837 108 R HN 0.440 nan 8.270 nan 0.000 0.429 109 T N 1.211 115.763 114.554 -0.005 0.000 2.635 109 T HA -0.266 4.084 4.350 -0.000 0.000 0.265 109 T C 1.961 176.659 174.700 -0.003 0.000 1.058 109 T CA 2.494 64.592 62.100 -0.003 0.000 1.162 109 T CB -0.241 68.626 68.868 -0.003 0.000 0.859 109 T HN 0.168 nan 8.240 nan 0.000 0.449 110 R N 0.814 121.311 120.500 -0.006 0.000 2.153 110 R HA 0.110 4.450 4.340 -0.000 0.000 0.218 110 R C 2.198 178.493 176.300 -0.008 0.000 1.072 110 R CA 1.245 57.341 56.100 -0.007 0.000 0.990 110 R CB 0.007 30.296 30.300 -0.019 0.000 0.889 110 R HN 0.365 nan 8.270 nan 0.000 0.452 111 K N -1.042 119.353 120.400 -0.008 0.000 2.262 111 K HA 0.221 4.541 4.320 -0.000 0.000 0.200 111 K C 0.801 177.398 176.600 -0.005 0.000 1.049 111 K CA 0.581 56.863 56.287 -0.008 0.000 0.979 111 K CB 0.281 32.776 32.500 -0.008 0.000 0.773 111 K HN 0.328 nan 8.250 nan 0.000 0.474 112 G N 1.473 110.271 108.800 -0.004 0.000 2.568 112 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.222 112 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.222 112 G C -2.586 172.312 174.900 -0.003 0.000 1.321 112 G CA -0.953 44.145 45.100 -0.003 0.000 0.893 112 G HN 0.015 nan 8.290 nan 0.000 0.569 113 P HA 0.329 nan 4.420 nan 0.000 0.270 113 P C 0.577 177.875 177.300 -0.002 0.000 1.227 113 P CA 0.036 63.135 63.100 -0.002 0.000 0.788 113 P CB 0.284 31.983 31.700 -0.002 0.000 0.926 114 R N 1.015 121.513 120.500 -0.002 0.000 2.580 114 R HA 0.349 4.689 4.340 -0.000 0.000 0.267 114 R C 0.045 176.343 176.300 -0.002 0.000 1.125 114 R CA -0.237 55.861 56.100 -0.002 0.000 1.188 114 R CB 0.232 30.531 30.300 -0.002 0.000 1.155 114 R HN 0.301 nan 8.270 nan 0.000 0.586 115 K N 0.041 120.439 120.400 -0.002 0.000 3.209 115 K HA 0.146 4.466 4.320 -0.000 0.000 0.202 115 K C -1.181 175.418 176.600 -0.001 0.000 1.109 115 K CA -0.115 56.171 56.287 -0.002 0.000 0.968 115 K CB 1.375 33.874 32.500 -0.002 0.000 0.732 115 K HN 0.476 nan 8.250 nan 0.000 0.450 116 T N 0.297 114.850 114.554 -0.001 0.000 2.772 116 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 116 T C 0.997 175.697 174.700 -0.001 0.000 1.025 116 T CA 0.572 62.671 62.100 -0.001 0.000 1.139 116 T CB 0.377 69.245 68.868 -0.001 0.000 1.053 116 T HN 0.019 nan 8.240 nan 0.000 0.483 117 V N 1.703 121.616 119.914 -0.000 0.000 5.031 117 V HA 0.823 4.943 4.120 -0.000 0.000 0.141 117 V C 0.551 176.645 176.094 -0.000 0.000 0.996 117 V CA 0.475 62.775 62.300 -0.000 0.000 1.362 117 V CB 0.101 31.924 31.823 -0.000 0.000 2.079 117 V HN 1.113 nan 8.190 nan 0.000 0.492 118 A N -1.533 121.287 122.820 -0.000 0.000 2.573 118 A HA 0.869 5.189 4.320 -0.000 0.000 0.310 118 A C -0.273 177.311 177.584 0.000 0.000 1.142 118 A CA 0.278 52.315 52.037 -0.000 0.000 0.620 118 A CB 0.573 19.573 19.000 0.000 0.000 1.382 118 A HN 1.229 nan 8.150 nan 0.000 0.545 119 G N -0.680 108.120 108.800 0.000 0.000 2.827 119 G HA2 0.543 4.503 3.960 -0.000 0.000 0.202 119 G HA3 0.543 4.503 3.960 -0.000 0.000 0.202 119 G C -1.087 173.813 174.900 0.000 0.000 1.185 119 G CA 0.190 45.290 45.100 0.000 0.000 0.920 119 G HN 0.742 nan 8.290 nan 0.000 0.550 120 K N 0.222 120.623 120.400 0.000 0.000 2.156 120 K HA 0.594 4.914 4.320 -0.000 0.000 0.254 120 K C -1.021 175.579 176.600 0.000 0.000 0.950 120 K CA -0.630 55.658 56.287 0.000 0.000 0.849 120 K CB 1.200 33.700 32.500 0.000 0.000 1.100 120 K HN 0.108 nan 8.250 nan 0.000 0.434 121 K N 3.029 123.430 120.400 0.000 0.000 2.655 121 K HA 0.167 4.487 4.320 -0.000 0.000 0.213 121 K C -0.698 175.902 176.600 0.000 0.000 1.126 121 K CA -0.251 56.036 56.287 0.000 0.000 1.076 121 K CB 0.926 33.426 32.500 0.000 0.000 1.644 121 K HN 0.446 nan 8.250 nan 0.000 0.523 122 K N -0.216 120.184 120.400 0.000 0.000 2.657 122 K HA 0.294 4.614 4.320 -0.000 0.000 0.126 122 K C -1.659 174.941 176.600 -0.000 0.000 1.333 122 K CA 0.282 56.569 56.287 -0.000 0.000 1.072 122 K CB 0.301 32.801 32.500 0.000 0.000 1.240 122 K HN 0.170 nan 8.250 nan 0.000 0.388 123 A N 1.487 124.307 122.820 -0.000 0.000 2.579 123 A HA 0.538 4.858 4.320 -0.000 0.000 0.288 123 A C -2.775 174.809 177.584 -0.000 0.000 1.079 123 A CA -0.955 51.081 52.037 -0.000 0.000 0.889 123 A CB 0.435 19.435 19.000 -0.000 0.000 1.439 123 A HN 0.060 nan 8.150 nan 0.000 0.399 124 P HA 0.097 nan 4.420 nan 0.000 0.256 124 P C 0.807 178.107 177.300 -0.000 0.000 1.173 124 P CA 0.125 63.225 63.100 -0.000 0.000 0.768 124 P CB 0.583 32.283 31.700 -0.000 0.000 0.758 125 R N 2.542 123.042 120.500 -0.000 0.000 2.339 125 R HA 0.013 4.353 4.340 -0.000 0.000 0.199 125 R C 0.401 176.701 176.300 -0.000 0.000 1.018 125 R CA 0.489 56.589 56.100 -0.000 0.000 1.036 125 R CB -0.821 29.479 30.300 -0.000 0.000 0.899 125 R HN 0.303 nan 8.270 nan 0.000 0.473 126 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 56.287 56.287 -0.000 0.000 0.838 126 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543