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 1hnz_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 0.000 177.598 177.584 0.024 0.000 1.274 2 A CA 0.000 52.048 52.037 0.018 0.000 0.836 2 A CB 0.000 19.013 19.000 0.022 0.000 0.831 3 R N 2.160 122.671 120.500 0.019 0.000 2.494 3 R HA 0.173 4.513 4.340 -0.000 0.000 0.291 3 R C 0.301 176.620 176.300 0.032 0.000 0.953 3 R CA 0.650 56.764 56.100 0.023 0.000 1.098 3 R CB 0.233 30.543 30.300 0.016 0.000 0.911 3 R HN 0.714 nan 8.270 nan 0.000 0.407 4 I N 1.095 121.690 120.570 0.042 0.000 4.791 4 I HA 0.152 4.322 4.170 -0.000 0.000 0.235 4 I C 0.977 177.122 176.117 0.046 0.000 1.007 4 I CA -0.084 61.244 61.300 0.048 0.000 1.764 4 I CB -0.218 37.821 38.000 0.065 0.000 1.526 4 I HN 0.637 nan 8.210 nan 0.000 0.462 5 A N 0.398 123.253 122.820 0.059 0.000 2.250 5 A HA 0.479 4.799 4.320 -0.000 0.000 0.283 5 A C 0.637 178.251 177.584 0.050 0.000 1.206 5 A CA 0.206 52.277 52.037 0.057 0.000 0.840 5 A CB -0.736 18.311 19.000 0.078 0.000 1.220 5 A HN 0.558 nan 8.150 nan 0.000 0.505 6 G N -0.349 108.480 108.800 0.047 0.000 2.851 6 G HA2 0.311 4.271 3.960 -0.000 0.000 0.313 6 G HA3 0.311 4.271 3.960 -0.000 0.000 0.313 6 G C 0.699 175.619 174.900 0.033 0.000 0.375 6 G CA 1.275 46.396 45.100 0.036 0.000 1.254 6 G HN 2.408 nan 8.290 nan 0.000 0.220 7 V N -1.817 118.112 119.914 0.026 0.000 4.766 7 V HA -0.211 3.909 4.120 -0.000 0.000 0.260 7 V C 0.131 176.243 176.094 0.029 0.000 0.542 7 V CA 1.457 63.770 62.300 0.021 0.000 0.766 7 V CB -2.118 29.712 31.823 0.012 0.000 0.697 7 V HN 0.673 nan 8.190 nan 0.000 1.171 8 E N 0.843 121.068 120.200 0.041 0.000 2.266 8 E HA 0.762 5.112 4.350 -0.000 0.000 0.277 8 E C 0.050 176.673 176.600 0.038 0.000 1.018 8 E CA -0.559 55.873 56.400 0.054 0.000 0.840 8 E CB 1.742 31.489 29.700 0.079 0.000 1.082 8 E HN 0.704 nan 8.360 nan 0.000 0.395 9 I N 2.275 122.861 120.570 0.026 0.000 2.914 9 I HA 0.138 4.308 4.170 -0.000 0.000 0.303 9 I C -2.332 173.771 176.117 -0.024 0.000 1.553 9 I CA -1.402 59.900 61.300 0.003 0.000 0.799 9 I CB 0.806 38.799 38.000 -0.013 0.000 2.056 9 I HN 0.119 nan 8.210 nan 0.000 0.613 10 P HA 0.357 nan 4.420 nan 0.000 0.271 10 P C -0.425 176.856 177.300 -0.033 0.000 1.216 10 P CA -0.155 62.931 63.100 -0.022 0.000 0.771 10 P CB 1.673 33.439 31.700 0.110 0.000 0.864 11 R N 2.433 122.882 120.500 -0.085 0.000 2.764 11 R HA 0.291 4.631 4.340 -0.000 0.000 0.270 11 R C 0.557 176.835 176.300 -0.037 0.000 1.014 11 R CA -0.569 55.503 56.100 -0.045 0.000 0.904 11 R CB 0.749 31.019 30.300 -0.049 0.000 1.236 11 R HN 0.430 nan 8.270 nan 0.000 0.466 12 N N 0.345 119.038 118.700 -0.012 0.000 2.809 12 N HA -0.202 4.538 4.740 -0.000 0.000 0.244 12 N C -1.254 174.265 175.510 0.014 0.000 1.018 12 N CA 1.769 54.817 53.050 -0.003 0.000 0.917 12 N CB -0.154 38.325 38.487 -0.014 0.000 1.130 12 N HN 0.585 nan 8.380 nan 0.000 0.591 13 K N 0.369 120.786 120.400 0.030 0.000 2.350 13 K HA 0.364 4.684 4.320 -0.000 0.000 0.241 13 K C 0.011 176.648 176.600 0.061 0.000 0.994 13 K CA -0.781 55.539 56.287 0.055 0.000 0.839 13 K CB 1.618 34.176 32.500 0.096 0.000 1.244 13 K HN 0.035 nan 8.250 nan 0.000 0.443 14 R N 0.820 121.355 120.500 0.058 0.000 2.538 14 R HA -0.102 4.238 4.340 -0.000 0.000 0.273 14 R C 1.203 177.544 176.300 0.068 0.000 0.967 14 R CA -0.109 56.022 56.100 0.053 0.000 1.101 14 R CB 0.210 30.538 30.300 0.047 0.000 0.908 14 R HN 0.392 nan 8.270 nan 0.000 0.411 15 V N 2.978 122.929 119.914 0.062 0.000 2.343 15 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 15 V C 1.775 177.917 176.094 0.079 0.000 1.051 15 V CA 2.148 64.492 62.300 0.075 0.000 1.036 15 V CB -0.608 31.256 31.823 0.068 0.000 0.654 15 V HN 0.892 nan 8.190 nan 0.000 0.451 16 D N 0.199 120.637 120.400 0.063 0.000 2.411 16 D HA -0.117 4.523 4.640 -0.000 0.000 0.226 16 D C 1.527 177.851 176.300 0.040 0.000 0.988 16 D CA 1.107 55.139 54.000 0.054 0.000 0.938 16 D CB -0.124 40.701 40.800 0.042 0.000 0.883 16 D HN 0.434 nan 8.370 nan 0.000 0.525 17 V N 0.265 120.212 119.914 0.056 0.000 2.996 17 V HA 0.184 4.304 4.120 -0.000 0.000 0.235 17 V C 2.659 178.809 176.094 0.093 0.000 1.205 17 V CA 0.557 62.882 62.300 0.042 0.000 1.225 17 V CB -0.414 31.451 31.823 0.069 0.000 0.995 17 V HN 0.265 nan 8.190 nan 0.000 0.484 18 A N 0.562 123.493 122.820 0.185 0.000 1.917 18 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 18 A C 2.147 179.896 177.584 0.274 0.000 1.182 18 A CA 2.120 54.341 52.037 0.306 0.000 0.633 18 A CB -0.722 18.381 19.000 0.173 0.000 0.819 18 A HN 0.495 nan 8.150 nan 0.000 0.448 19 L N -0.666 120.647 121.223 0.151 0.000 2.191 19 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 19 L C 2.609 179.523 176.870 0.074 0.000 1.103 19 L CA 1.508 56.422 54.840 0.124 0.000 0.769 19 L CB -0.742 41.387 42.059 0.117 0.000 0.908 19 L HN 0.362 nan 8.230 nan 0.000 0.438 20 T N -1.444 113.108 114.554 -0.003 0.000 2.833 20 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 20 T C 1.333 175.949 174.700 -0.141 0.000 1.054 20 T CA 1.159 63.182 62.100 -0.128 0.000 1.135 20 T CB -0.358 68.362 68.868 -0.247 0.000 0.869 20 T HN 0.304 nan 8.240 nan 0.000 0.466 21 Y N 0.835 121.147 120.300 0.019 0.000 2.688 21 Y HA 0.189 4.739 4.550 -0.000 0.000 0.311 21 Y C 0.757 176.685 175.900 0.048 0.000 1.185 21 Y CA -0.129 57.990 58.100 0.031 0.000 1.336 21 Y CB -0.741 37.737 38.460 0.030 0.000 1.015 21 Y HN 0.238 nan 8.280 nan 0.000 0.522 22 I N -1.154 119.500 120.570 0.140 0.000 2.392 22 I HA -0.014 4.156 4.170 -0.000 0.000 0.295 22 I C 0.747 176.924 176.117 0.100 0.000 0.985 22 I CA -0.912 60.467 61.300 0.131 0.000 1.221 22 I CB 0.982 39.049 38.000 0.111 0.000 1.366 22 I HN -0.033 nan 8.210 nan 0.000 0.467 23 Y N 4.500 124.811 120.300 0.018 0.000 2.556 23 Y HA -0.065 4.485 4.550 -0.000 0.000 0.290 23 Y C 1.653 177.533 175.900 -0.032 0.000 1.149 23 Y CA 1.044 59.140 58.100 -0.006 0.000 1.329 23 Y CB 0.133 38.595 38.460 0.003 0.000 0.975 23 Y HN 0.593 nan 8.280 nan 0.000 0.561 24 G N -0.216 108.524 108.800 -0.100 0.000 3.993 24 G HA2 0.350 4.310 3.960 -0.000 0.000 0.294 24 G HA3 0.350 4.310 3.960 -0.000 0.000 0.294 24 G C -0.367 174.374 174.900 -0.265 0.000 1.043 24 G CA -0.198 44.781 45.100 -0.201 0.000 0.839 24 G HN 0.193 nan 8.290 nan 0.000 0.516 25 I N -0.113 120.321 120.570 -0.226 0.000 2.769 25 I HA 0.720 4.890 4.170 -0.000 0.000 0.298 25 I C 0.161 176.149 176.117 -0.216 0.000 1.128 25 I CA -1.161 59.989 61.300 -0.250 0.000 1.031 25 I CB 2.546 40.480 38.000 -0.110 0.000 1.235 25 I HN 0.045 nan 8.210 nan 0.000 0.423 26 G N 2.159 110.824 108.800 -0.225 0.000 2.725 26 G HA2 0.340 4.300 3.960 -0.000 0.000 0.288 26 G HA3 0.340 4.300 3.960 -0.000 0.000 0.288 26 G C 0.073 174.895 174.900 -0.130 0.000 1.399 26 G CA -0.450 44.545 45.100 -0.174 0.000 0.859 26 G HN 0.444 nan 8.290 nan 0.000 0.479 27 K N -0.311 120.028 120.400 -0.101 0.000 2.374 27 K HA -0.164 4.156 4.320 -0.000 0.000 0.202 27 K C 2.262 178.832 176.600 -0.050 0.000 1.044 27 K CA 1.516 57.765 56.287 -0.064 0.000 0.933 27 K CB -0.381 32.086 32.500 -0.055 0.000 0.745 27 K HN 0.484 nan 8.250 nan 0.000 0.474 28 A N 0.816 123.588 122.820 -0.081 0.000 1.849 28 A HA -0.050 4.270 4.320 -0.000 0.000 0.214 28 A C 2.102 179.652 177.584 -0.057 0.000 1.269 28 A CA 0.694 52.691 52.037 -0.067 0.000 0.605 28 A CB -0.428 18.515 19.000 -0.096 0.000 0.937 28 A HN 0.195 nan 8.150 nan 0.000 0.461 29 R N -0.107 120.281 120.500 -0.186 0.000 2.211 29 R HA -0.125 4.215 4.340 -0.000 0.000 0.240 29 R C 2.264 178.612 176.300 0.080 0.000 1.144 29 R CA 0.949 56.893 56.100 -0.260 0.000 0.992 29 R CB -0.470 29.180 30.300 -1.084 0.000 0.869 29 R HN 0.557 nan 8.270 nan 0.000 0.462 30 A N 1.678 124.513 122.820 0.024 0.000 1.828 30 A HA -0.205 4.115 4.320 -0.000 0.000 0.215 30 A C 1.896 179.562 177.584 0.138 0.000 1.203 30 A CA 1.422 53.517 52.037 0.097 0.000 0.614 30 A CB -0.361 18.658 19.000 0.031 0.000 0.844 30 A HN 0.181 nan 8.150 nan 0.000 0.445 31 K N -0.621 119.832 120.400 0.089 0.000 2.152 31 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 31 K C 2.157 178.828 176.600 0.118 0.000 1.048 31 K CA 1.324 57.661 56.287 0.084 0.000 0.933 31 K CB -0.116 32.414 32.500 0.051 0.000 0.721 31 K HN 0.622 nan 8.250 nan 0.000 0.447 32 E N 0.937 121.238 120.200 0.168 0.000 2.047 32 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 32 E C 1.932 178.698 176.600 0.276 0.000 0.987 32 E CA 1.197 57.727 56.400 0.217 0.000 0.799 32 E CB 0.001 29.875 29.700 0.290 0.000 0.752 32 E HN 0.272 nan 8.360 nan 0.000 0.449 33 A N 1.354 124.447 122.820 0.455 0.000 1.930 33 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 33 A C 2.355 180.076 177.584 0.229 0.000 1.175 33 A CA 0.885 53.237 52.037 0.526 0.000 0.627 33 A CB -0.507 18.870 19.000 0.629 0.000 0.815 33 A HN 0.275 nan 8.150 nan 0.000 0.443 34 L N -1.174 120.150 121.223 0.168 0.000 2.027 34 L HA -0.181 4.159 4.340 -0.000 0.000 0.206 34 L C 2.603 179.488 176.870 0.024 0.000 1.074 34 L CA 1.809 56.701 54.840 0.087 0.000 0.745 34 L CB -0.698 41.408 42.059 0.078 0.000 0.898 34 L HN 0.496 nan 8.230 nan 0.000 0.433 35 E N 0.979 121.198 120.200 0.031 0.000 2.082 35 E HA -0.296 4.054 4.350 -0.000 0.000 0.215 35 E C 2.115 178.674 176.600 -0.067 0.000 1.048 35 E CA 2.044 58.442 56.400 -0.004 0.000 0.869 35 E CB 0.010 29.721 29.700 0.019 0.000 0.773 35 E HN 0.239 nan 8.360 nan 0.000 0.466 36 K N -1.045 119.270 120.400 -0.143 0.000 2.009 36 K HA -0.095 4.225 4.320 -0.000 0.000 0.210 36 K C 2.135 178.574 176.600 -0.268 0.000 1.049 36 K CA 1.743 57.858 56.287 -0.287 0.000 0.929 36 K CB -0.337 31.784 32.500 -0.632 0.000 0.714 36 K HN 0.143 nan 8.250 nan 0.000 0.440 37 T N 0.571 114.975 114.554 -0.251 0.000 3.227 37 T HA 0.037 4.387 4.350 -0.000 0.000 0.257 37 T C 0.484 175.143 174.700 -0.069 0.000 1.162 37 T CA 0.641 62.656 62.100 -0.141 0.000 1.051 37 T CB -0.365 68.471 68.868 -0.053 0.000 0.953 37 T HN 0.546 nan 8.240 nan 0.000 0.535 38 G N 2.196 110.956 108.800 -0.066 0.000 2.220 38 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.248 38 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.248 38 G C -0.330 174.561 174.900 -0.015 0.000 0.791 38 G CA -0.064 45.015 45.100 -0.036 0.000 1.197 38 G HN 0.631 nan 8.290 nan 0.000 0.336 39 I N 0.662 121.231 120.570 -0.001 0.000 2.610 39 I HA 0.179 4.349 4.170 -0.000 0.000 0.289 39 I C 0.279 176.405 176.117 0.017 0.000 1.163 39 I CA -0.930 60.376 61.300 0.011 0.000 1.044 39 I CB 2.050 40.064 38.000 0.023 0.000 1.251 39 I HN 0.451 nan 8.210 nan 0.000 0.424 40 N N 7.417 126.126 118.700 0.014 0.000 2.414 40 N HA 0.045 4.785 4.740 -0.000 0.000 0.268 40 N C -1.764 173.760 175.510 0.024 0.000 1.286 40 N CA -0.994 52.066 53.050 0.016 0.000 0.896 40 N CB 1.130 39.625 38.487 0.013 0.000 1.093 40 N HN 0.303 nan 8.380 nan 0.000 0.480 41 P HA -0.204 nan 4.420 nan 0.000 0.215 41 P C 0.904 178.223 177.300 0.032 0.000 1.157 41 P CA 1.389 64.509 63.100 0.034 0.000 0.874 41 P CB 0.045 31.765 31.700 0.033 0.000 0.790 42 A N -0.743 122.093 122.820 0.025 0.000 2.214 42 A HA -0.173 4.147 4.320 -0.000 0.000 0.221 42 A C 1.039 178.638 177.584 0.024 0.000 1.167 42 A CA 1.711 53.762 52.037 0.023 0.000 0.670 42 A CB -2.007 17.004 19.000 0.018 0.000 0.797 42 A HN 0.399 nan 8.150 nan 0.000 0.477 43 T N -1.388 113.181 114.554 0.025 0.000 2.870 43 T HA 0.484 4.834 4.350 -0.000 0.000 0.300 43 T C 0.089 174.806 174.700 0.028 0.000 0.989 43 T CA -0.777 61.337 62.100 0.024 0.000 1.139 43 T CB 0.799 69.681 68.868 0.023 0.000 0.920 43 T HN 0.221 nan 8.240 nan 0.000 0.537 44 R N 2.539 123.054 120.500 0.024 0.000 2.537 44 R HA 0.234 4.574 4.340 -0.000 0.000 0.280 44 R C 1.426 177.742 176.300 0.026 0.000 1.058 44 R CA -0.666 55.449 56.100 0.025 0.000 1.057 44 R CB -0.143 30.169 30.300 0.019 0.000 0.973 44 R HN 0.617 nan 8.270 nan 0.000 0.438 45 V N 4.325 124.256 119.914 0.029 0.000 2.453 45 V HA -0.359 3.761 4.120 -0.000 0.000 0.252 45 V C 1.940 178.046 176.094 0.020 0.000 1.068 45 V CA 2.464 64.781 62.300 0.029 0.000 1.070 45 V CB -0.656 31.185 31.823 0.029 0.000 0.664 45 V HN 0.800 nan 8.190 nan 0.000 0.461 46 K N 0.293 120.701 120.400 0.014 0.000 2.209 46 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 46 K C 1.257 177.864 176.600 0.011 0.000 1.048 46 K CA 1.972 58.265 56.287 0.010 0.000 0.940 46 K CB -0.292 32.211 32.500 0.006 0.000 0.729 46 K HN 0.404 nan 8.250 nan 0.000 0.451 47 D N 0.689 121.097 120.400 0.013 0.000 2.339 47 D HA 0.037 4.677 4.640 -0.000 0.000 0.217 47 D C 0.047 176.355 176.300 0.014 0.000 1.050 47 D CA 0.094 54.102 54.000 0.013 0.000 0.856 47 D CB 0.198 41.006 40.800 0.013 0.000 0.922 47 D HN 0.202 nan 8.370 nan 0.000 0.518 48 L N 2.164 123.398 121.223 0.017 0.000 2.500 48 L HA 0.022 4.362 4.340 -0.000 0.000 0.272 48 L C 0.431 177.311 176.870 0.016 0.000 1.149 48 L CA 0.395 55.247 54.840 0.020 0.000 0.897 48 L CB 0.400 42.475 42.059 0.026 0.000 1.178 48 L HN -0.156 nan 8.230 nan 0.000 0.473 49 T N 2.982 117.545 114.554 0.014 0.000 2.939 49 T HA -0.102 4.248 4.350 -0.000 0.000 0.319 49 T C 1.210 175.917 174.700 0.013 0.000 1.082 49 T CA -0.062 62.045 62.100 0.012 0.000 1.133 49 T CB 0.937 69.811 68.868 0.009 0.000 1.019 49 T HN 0.609 nan 8.240 nan 0.000 0.548 50 E N 2.124 122.330 120.200 0.010 0.000 2.209 50 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 50 E C 2.078 178.685 176.600 0.011 0.000 0.993 50 E CA 1.584 57.990 56.400 0.011 0.000 0.819 50 E CB -0.415 29.290 29.700 0.008 0.000 0.745 50 E HN 0.705 nan 8.360 nan 0.000 0.477 51 A N 0.542 123.368 122.820 0.009 0.000 1.897 51 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 51 A C 2.028 179.618 177.584 0.011 0.000 1.181 51 A CA 1.537 53.579 52.037 0.008 0.000 0.620 51 A CB -0.476 18.527 19.000 0.005 0.000 0.821 51 A HN 0.362 nan 8.150 nan 0.000 0.443 52 E N -0.224 119.984 120.200 0.013 0.000 2.072 52 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 52 E C 1.841 178.457 176.600 0.026 0.000 0.985 52 E CA 1.149 57.560 56.400 0.018 0.000 0.801 52 E CB -0.315 29.396 29.700 0.019 0.000 0.750 52 E HN 0.331 nan 8.360 nan 0.000 0.452 53 V N 1.333 121.262 119.914 0.026 0.000 2.568 53 V HA -0.234 3.886 4.120 -0.000 0.000 0.253 53 V C 2.207 178.319 176.094 0.030 0.000 1.072 53 V CA 1.250 63.569 62.300 0.031 0.000 1.084 53 V CB -0.372 31.466 31.823 0.025 0.000 0.676 53 V HN 0.140 nan 8.190 nan 0.000 0.469 54 V N -0.337 119.591 119.914 0.024 0.000 2.283 54 V HA -0.193 3.927 4.120 -0.000 0.000 0.243 54 V C 2.507 178.617 176.094 0.027 0.000 1.039 54 V CA 1.882 64.195 62.300 0.021 0.000 1.016 54 V CB -0.735 31.097 31.823 0.014 0.000 0.650 54 V HN 0.422 nan 8.190 nan 0.000 0.449 55 R N -0.241 120.275 120.500 0.027 0.000 2.080 55 R HA -0.145 4.195 4.340 -0.000 0.000 0.236 55 R C 2.412 178.752 176.300 0.067 0.000 1.137 55 R CA 1.725 57.845 56.100 0.033 0.000 0.943 55 R CB -0.636 29.672 30.300 0.014 0.000 0.846 55 R HN 0.369 nan 8.270 nan 0.000 0.431 56 L N 0.721 121.986 121.223 0.070 0.000 2.013 56 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 56 L C 2.790 179.712 176.870 0.086 0.000 1.073 56 L CA 1.593 56.495 54.840 0.103 0.000 0.753 56 L CB -0.331 41.780 42.059 0.087 0.000 0.890 56 L HN 0.248 nan 8.230 nan 0.000 0.432 57 R N -0.492 120.042 120.500 0.057 0.000 2.159 57 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 57 R C 1.892 178.206 176.300 0.022 0.000 1.131 57 R CA 1.363 57.486 56.100 0.039 0.000 0.982 57 R CB 0.114 30.432 30.300 0.031 0.000 0.868 57 R HN 0.411 nan 8.270 nan 0.000 0.453 58 E N -0.758 119.460 120.200 0.031 0.000 2.216 58 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 58 E C 1.481 178.084 176.600 0.005 0.000 0.973 58 E CA 0.567 56.976 56.400 0.015 0.000 0.851 58 E CB -0.357 29.357 29.700 0.024 0.000 0.804 58 E HN 0.368 nan 8.360 nan 0.000 0.477 59 Y N 1.883 122.130 120.300 -0.088 0.000 2.220 59 Y HA -0.152 4.398 4.550 -0.000 0.000 0.291 59 Y C 2.077 177.832 175.900 -0.242 0.000 1.129 59 Y CA 0.907 58.909 58.100 -0.163 0.000 1.161 59 Y CB -0.294 38.072 38.460 -0.157 0.000 0.997 59 Y HN -0.221 nan 8.280 nan 0.000 0.522 60 V N 0.647 120.348 119.914 -0.355 0.000 2.255 60 V HA -0.249 3.871 4.120 -0.000 0.000 0.243 60 V C 2.229 178.193 176.094 -0.217 0.000 1.038 60 V CA 2.195 64.283 62.300 -0.353 0.000 1.008 60 V CB -0.749 31.069 31.823 -0.008 0.000 0.645 60 V HN 0.320 nan 8.190 nan 0.000 0.449 61 E N 0.440 120.584 120.200 -0.093 0.000 2.114 61 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 61 E C 0.674 177.224 176.600 -0.084 0.000 1.008 61 E CA 1.217 57.590 56.400 -0.045 0.000 0.810 61 E CB -0.177 29.513 29.700 -0.017 0.000 0.739 61 E HN 0.638 nan 8.360 nan 0.000 0.456 62 N N -0.645 117.965 118.700 -0.150 0.000 2.558 62 N HA 0.113 4.853 4.740 -0.000 0.000 0.242 62 N C -0.420 174.905 175.510 -0.309 0.000 0.979 62 N CA -0.038 52.920 53.050 -0.153 0.000 0.931 62 N CB 1.533 39.968 38.487 -0.087 0.000 1.122 62 N HN -0.101 nan 8.380 nan 0.000 0.508 63 T N 0.284 114.631 114.554 -0.345 0.000 4.117 63 T HA -0.018 4.332 4.350 -0.000 0.000 0.285 63 T C -1.536 172.888 174.700 -0.460 0.000 1.475 63 T CA -0.112 61.641 62.100 -0.578 0.000 1.894 63 T CB -0.254 67.839 68.868 -1.291 0.000 0.965 63 T HN 0.401 nan 8.240 nan 0.000 0.812 64 W N 1.717 122.927 121.300 -0.151 0.000 3.032 64 W HA 0.682 5.342 4.660 0.000 0.000 0.341 64 W C -0.399 176.083 176.519 -0.063 0.000 1.202 64 W CA -0.980 56.305 57.345 -0.099 0.000 1.132 64 W CB 1.271 30.663 29.460 -0.112 0.000 1.465 64 W HN -0.053 nan 8.180 nan 0.000 0.576 65 K N 2.036 122.566 120.400 0.217 0.000 2.268 65 K HA 0.483 4.803 4.320 -0.000 0.000 0.276 65 K C -0.180 176.488 176.600 0.113 0.000 1.080 65 K CA 0.021 56.381 56.287 0.121 0.000 0.910 65 K CB 0.097 32.648 32.500 0.085 0.000 1.163 65 K HN 0.294 nan 8.250 nan 0.000 0.465 66 L N 1.644 122.941 121.223 0.123 0.000 2.585 66 L HA 0.390 4.730 4.340 -0.000 0.000 0.260 66 L C 1.160 178.135 176.870 0.175 0.000 1.085 66 L CA -1.213 53.707 54.840 0.135 0.000 0.913 66 L CB 0.153 42.292 42.059 0.134 0.000 1.638 66 L HN 0.598 nan 8.230 nan 0.000 0.531 67 E N 0.702 121.032 120.200 0.217 0.000 3.701 67 E HA -0.334 4.016 4.350 -0.000 0.000 0.402 67 E C 1.310 177.964 176.600 0.090 0.000 1.628 67 E CA 1.605 58.111 56.400 0.176 0.000 1.877 67 E CB -1.221 28.535 29.700 0.093 0.000 1.645 67 E HN 0.964 nan 8.360 nan 0.000 0.400 68 G N 0.607 109.415 108.800 0.013 0.000 2.574 68 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.220 68 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.220 68 G C 1.427 176.332 174.900 0.008 0.000 1.173 68 G CA 1.685 46.772 45.100 -0.022 0.000 0.772 68 G HN 0.616 nan 8.290 nan 0.000 0.585 69 E N -0.227 119.995 120.200 0.036 0.000 2.171 69 E HA -0.128 4.223 4.350 -0.000 0.000 0.197 69 E C 2.356 178.992 176.600 0.061 0.000 0.997 69 E CA 0.739 57.164 56.400 0.041 0.000 0.810 69 E CB -0.190 29.538 29.700 0.046 0.000 0.738 69 E HN 0.506 nan 8.360 nan 0.000 0.467 70 L N 0.224 121.512 121.223 0.109 0.000 1.993 70 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 70 L C 2.627 179.589 176.870 0.154 0.000 1.074 70 L CA 1.361 56.296 54.840 0.159 0.000 0.746 70 L CB -0.238 41.992 42.059 0.285 0.000 0.896 70 L HN 0.110 nan 8.230 nan 0.000 0.435 71 R N -0.092 120.487 120.500 0.133 0.000 2.185 71 R HA -0.216 4.124 4.340 -0.000 0.000 0.247 71 R C 2.154 178.452 176.300 -0.003 0.000 1.159 71 R CA 1.292 57.393 56.100 0.001 0.000 0.988 71 R CB -0.608 29.542 30.300 -0.249 0.000 0.871 71 R HN 0.477 nan 8.270 nan 0.000 0.458 72 A N 1.157 123.978 122.820 0.002 0.000 1.855 72 A HA -0.222 4.098 4.320 -0.000 0.000 0.215 72 A C 2.072 179.661 177.584 0.007 0.000 1.191 72 A CA 1.424 53.460 52.037 -0.003 0.000 0.613 72 A CB -0.458 18.543 19.000 0.001 0.000 0.829 72 A HN 0.433 nan 8.150 nan 0.000 0.442 73 E N -0.153 120.062 120.200 0.025 0.000 1.997 73 E HA -0.170 4.180 4.350 -0.000 0.000 0.201 73 E C 1.900 178.509 176.600 0.016 0.000 1.011 73 E CA 1.939 58.352 56.400 0.022 0.000 0.847 73 E CB -0.360 29.360 29.700 0.034 0.000 0.787 73 E HN 0.194 nan 8.360 nan 0.000 0.472 74 V N 1.673 121.608 119.914 0.035 0.000 2.251 74 V HA -0.424 3.696 4.120 -0.000 0.000 0.259 74 V C 2.532 178.621 176.094 -0.007 0.000 1.078 74 V CA 2.616 64.933 62.300 0.027 0.000 1.072 74 V CB -1.329 30.538 31.823 0.074 0.000 0.681 74 V HN 0.602 nan 8.190 nan 0.000 0.454 75 A N -0.227 122.588 122.820 -0.008 0.000 1.892 75 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 75 A C 2.364 179.919 177.584 -0.047 0.000 1.188 75 A CA 2.695 54.711 52.037 -0.035 0.000 0.631 75 A CB -0.940 18.041 19.000 -0.030 0.000 0.822 75 A HN 0.789 nan 8.150 nan 0.000 0.447 76 A N -0.651 122.151 122.820 -0.030 0.000 2.067 76 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 76 A C 1.969 179.531 177.584 -0.037 0.000 1.158 76 A CA 1.428 53.447 52.037 -0.030 0.000 0.661 76 A CB -0.573 18.417 19.000 -0.017 0.000 0.801 76 A HN 0.568 nan 8.150 nan 0.000 0.452 77 N N 0.264 118.941 118.700 -0.038 0.000 2.106 77 N HA -0.078 4.662 4.740 -0.000 0.000 0.188 77 N C 1.665 177.129 175.510 -0.076 0.000 1.029 77 N CA 1.581 54.607 53.050 -0.040 0.000 0.848 77 N CB -0.227 38.244 38.487 -0.027 0.000 1.007 77 N HN 0.566 nan 8.380 nan 0.000 0.423 78 I N 1.024 121.516 120.570 -0.131 0.000 2.252 78 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 78 I C 2.460 178.469 176.117 -0.180 0.000 1.102 78 I CA 0.724 61.870 61.300 -0.257 0.000 1.385 78 I CB -0.217 37.535 38.000 -0.415 0.000 1.064 78 I HN -0.002 nan 8.210 nan 0.000 0.414 79 K N 1.477 121.808 120.400 -0.116 0.000 2.113 79 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 79 K C 2.127 178.695 176.600 -0.054 0.000 1.047 79 K CA 1.481 57.724 56.287 -0.073 0.000 0.928 79 K CB -0.322 32.148 32.500 -0.049 0.000 0.716 79 K HN 0.275 nan 8.250 nan 0.000 0.446 80 R N 1.072 121.542 120.500 -0.050 0.000 2.151 80 R HA -0.126 4.214 4.340 -0.000 0.000 0.220 80 R C 2.274 178.561 176.300 -0.021 0.000 1.120 80 R CA 1.978 58.060 56.100 -0.029 0.000 0.882 80 R CB -0.688 29.598 30.300 -0.023 0.000 0.806 80 R HN 0.253 nan 8.270 nan 0.000 0.440 81 L N -0.097 121.113 121.223 -0.021 0.000 2.556 81 L HA -0.129 4.211 4.340 -0.000 0.000 0.230 81 L C 2.027 178.901 176.870 0.007 0.000 1.163 81 L CA 1.445 56.288 54.840 0.004 0.000 0.819 81 L CB -0.956 41.117 42.059 0.024 0.000 0.939 81 L HN 0.453 nan 8.230 nan 0.000 0.452 82 M N -0.203 119.385 119.600 -0.019 0.000 2.510 82 M HA -0.015 4.465 4.480 -0.000 0.000 0.256 82 M C 1.147 177.446 176.300 -0.002 0.000 1.132 82 M CA 0.873 56.167 55.300 -0.010 0.000 1.105 82 M CB 0.154 32.731 32.600 -0.038 0.000 1.375 82 M HN 0.177 nan 8.290 nan 0.000 0.477 83 D N 0.869 121.267 120.400 -0.004 0.000 2.301 83 D HA 0.128 4.768 4.640 -0.000 0.000 0.206 83 D C 0.782 177.087 176.300 0.008 0.000 0.979 83 D CA 0.400 54.400 54.000 0.000 0.000 0.874 83 D CB 0.261 41.059 40.800 -0.004 0.000 0.968 83 D HN 0.472 nan 8.370 nan 0.000 0.510 84 I N -0.976 119.601 120.570 0.011 0.000 2.371 84 I HA 0.357 4.527 4.170 -0.000 0.000 0.290 84 I C 1.570 177.704 176.117 0.028 0.000 1.028 84 I CA -0.566 60.745 61.300 0.018 0.000 1.345 84 I CB 1.605 39.615 38.000 0.018 0.000 1.407 84 I HN -0.150 nan 8.210 nan 0.000 0.501 85 G N 5.541 114.359 108.800 0.030 0.000 2.717 85 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.224 85 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.224 85 G C 0.942 175.879 174.900 0.062 0.000 1.088 85 G CA 0.720 45.845 45.100 0.041 0.000 0.734 85 G HN 0.929 nan 8.290 nan 0.000 0.616 86 C N 0.776 120.115 119.300 0.065 0.000 1.461 86 C HA -0.192 4.268 4.460 -0.000 0.000 0.458 86 C C 1.904 176.970 174.990 0.128 0.000 1.473 86 C CA 0.091 59.165 59.018 0.094 0.000 1.643 86 C CB -1.499 26.286 27.740 0.074 0.000 3.017 86 C HN 0.543 nan 8.230 nan 0.000 0.581 87 Y N 4.715 125.029 120.300 0.023 0.000 2.069 87 Y HA -0.232 4.318 4.550 -0.000 0.000 0.278 87 Y C 2.536 178.454 175.900 0.029 0.000 1.175 87 Y CA 2.622 60.733 58.100 0.019 0.000 1.134 87 Y CB -0.500 37.966 38.460 0.011 0.000 0.965 87 Y HN 0.828 nan 8.280 nan 0.000 0.498 88 R N -0.111 120.438 120.500 0.081 0.000 2.113 88 R HA -0.214 4.126 4.340 -0.000 0.000 0.244 88 R C 2.460 178.774 176.300 0.024 0.000 1.142 88 R CA 1.755 57.852 56.100 -0.005 0.000 0.953 88 R CB -1.058 29.305 30.300 0.105 0.000 0.860 88 R HN 0.608 nan 8.270 nan 0.000 0.438 89 G N 0.625 109.467 108.800 0.070 0.000 2.418 89 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 89 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 89 G C 1.499 176.425 174.900 0.043 0.000 1.158 89 G CA 0.564 45.718 45.100 0.090 0.000 0.771 89 G HN 0.233 nan 8.290 nan 0.000 0.545 90 L N -0.043 121.160 121.223 -0.033 0.000 2.046 90 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 90 L C 3.111 179.893 176.870 -0.147 0.000 1.077 90 L CA 0.750 55.548 54.840 -0.070 0.000 0.747 90 L CB -0.362 41.661 42.059 -0.059 0.000 0.896 90 L HN 0.059 nan 8.230 nan 0.000 0.432 91 R N -0.660 119.655 120.500 -0.308 0.000 2.159 91 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 91 R C 2.116 178.274 176.300 -0.236 0.000 1.131 91 R CA 1.084 56.974 56.100 -0.350 0.000 0.982 91 R CB -0.936 29.066 30.300 -0.496 0.000 0.868 91 R HN 0.529 nan 8.270 nan 0.000 0.453 92 H N 0.469 119.466 119.070 -0.122 0.000 2.333 92 H HA 0.066 4.622 4.556 -0.000 0.000 0.302 92 H C 2.157 177.449 175.328 -0.059 0.000 1.075 92 H CA 1.210 57.213 56.048 -0.074 0.000 1.348 92 H CB 0.171 29.900 29.762 -0.055 0.000 1.393 92 H HN 0.142 nan 8.280 nan 0.000 0.509 93 R N 0.438 120.977 120.500 0.065 0.000 2.094 93 R HA -0.109 4.231 4.340 -0.000 0.000 0.239 93 R C 2.315 178.614 176.300 -0.002 0.000 1.137 93 R CA 1.056 57.170 56.100 0.023 0.000 0.943 93 R CB -0.063 30.242 30.300 0.008 0.000 0.850 93 R HN 0.123 nan 8.270 nan 0.000 0.433 94 R N -0.145 120.338 120.500 -0.029 0.000 2.237 94 R HA -0.024 4.316 4.340 -0.000 0.000 0.219 94 R C 1.074 177.351 176.300 -0.038 0.000 1.080 94 R CA 0.956 57.034 56.100 -0.036 0.000 0.995 94 R CB -0.562 29.706 30.300 -0.054 0.000 0.875 94 R HN 0.593 nan 8.270 nan 0.000 0.462 95 G N 1.265 110.039 108.800 -0.044 0.000 2.221 95 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.265 95 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.265 95 G C -0.061 174.799 174.900 -0.067 0.000 1.041 95 G CA 0.244 45.319 45.100 -0.043 0.000 0.807 95 G HN 0.225 nan 8.290 nan 0.000 0.502 96 L N 0.492 121.654 121.223 -0.102 0.000 2.334 96 L HA 0.565 4.905 4.340 -0.000 0.000 0.270 96 L C -1.521 175.265 176.870 -0.140 0.000 1.018 96 L CA -2.743 52.038 54.840 -0.098 0.000 0.811 96 L CB 1.623 43.628 42.059 -0.090 0.000 1.271 96 L HN -0.093 nan 8.230 nan 0.000 0.443 97 P HA -0.059 nan 4.420 nan 0.000 0.264 97 P C 0.363 177.571 177.300 -0.154 0.000 1.179 97 P CA 0.043 63.075 63.100 -0.113 0.000 0.763 97 P CB 1.121 32.785 31.700 -0.061 0.000 0.806 98 V N 3.940 123.746 119.914 -0.179 0.000 2.492 98 V HA -0.023 4.097 4.120 -0.000 0.000 0.241 98 V C 1.692 177.753 176.094 -0.055 0.000 1.041 98 V CA 1.191 63.380 62.300 -0.185 0.000 1.057 98 V CB -0.787 30.886 31.823 -0.250 0.000 0.711 98 V HN 0.492 nan 8.190 nan 0.000 0.468 99 R N 1.833 122.312 120.500 -0.034 0.000 4.874 99 R HA 0.195 4.535 4.340 -0.000 0.000 0.173 99 R C 1.128 177.442 176.300 0.023 0.000 2.034 99 R CA 0.580 56.684 56.100 0.006 0.000 1.630 99 R CB -1.079 29.220 30.300 -0.002 0.000 1.372 99 R HN 0.501 nan 8.270 nan 0.000 0.843 100 G N 1.965 110.799 108.800 0.056 0.000 2.385 100 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.284 100 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.284 100 G C -0.059 174.863 174.900 0.035 0.000 0.899 100 G CA 0.530 45.672 45.100 0.069 0.000 1.204 100 G HN 0.493 nan 8.290 nan 0.000 0.486 101 Q N -0.795 119.018 119.800 0.022 0.000 2.547 101 Q HA 0.677 5.017 4.340 -0.000 0.000 0.181 101 Q C 0.909 176.917 176.000 0.013 0.000 1.005 101 Q CA -0.768 55.041 55.803 0.010 0.000 1.005 101 Q CB 0.618 29.355 28.738 -0.002 0.000 1.574 101 Q HN 0.671 nan 8.270 nan 0.000 0.499 102 R N -0.568 119.935 120.500 0.006 0.000 2.294 102 R HA 0.405 4.745 4.340 -0.000 0.000 0.319 102 R C -0.133 176.169 176.300 0.003 0.000 0.984 102 R CA -0.240 55.864 56.100 0.007 0.000 0.861 102 R CB 0.708 31.010 30.300 0.004 0.000 1.104 102 R HN 0.657 nan 8.270 nan 0.000 0.451 103 T N -0.893 113.665 114.554 0.006 0.000 3.176 103 T HA 0.136 4.486 4.350 -0.000 0.000 0.263 103 T C 1.227 175.927 174.700 0.001 0.000 1.021 103 T CA -0.443 61.657 62.100 0.001 0.000 0.905 103 T CB 0.038 68.907 68.868 0.001 0.000 1.057 103 T HN 0.718 nan 8.240 nan 0.000 0.558 104 R N 1.210 121.712 120.500 0.003 0.000 2.173 104 R HA 0.107 4.447 4.340 -0.000 0.000 0.208 104 R C 1.017 177.317 176.300 0.000 0.000 1.035 104 R CA 1.438 57.539 56.100 0.002 0.000 1.004 104 R CB 0.148 30.450 30.300 0.003 0.000 0.917 104 R HN 0.586 nan 8.270 nan 0.000 0.462 105 T N -1.946 112.608 114.554 -0.001 0.000 2.352 105 T HA 0.182 4.532 4.350 -0.000 0.000 0.186 105 T C -0.648 174.050 174.700 -0.003 0.000 0.706 105 T CA -0.814 61.285 62.100 -0.002 0.000 1.355 105 T CB -0.370 68.497 68.868 -0.001 0.000 2.156 105 T HN 0.109 nan 8.240 nan 0.000 0.441 106 N N 2.191 120.888 118.700 -0.004 0.000 2.132 106 N HA 0.286 5.026 4.740 -0.000 0.000 0.280 106 N C 0.243 175.748 175.510 -0.007 0.000 1.318 106 N CA 0.731 53.778 53.050 -0.005 0.000 0.822 106 N CB 0.375 38.859 38.487 -0.005 0.000 1.058 106 N HN 1.025 nan 8.380 nan 0.000 0.489 107 A N 1.650 124.464 122.820 -0.009 0.000 2.377 107 A HA 0.052 4.372 4.320 -0.000 0.000 0.219 107 A C 1.330 178.906 177.584 -0.014 0.000 2.798 107 A CA -0.458 51.571 52.037 -0.013 0.000 1.596 107 A CB 0.105 19.096 19.000 -0.015 0.000 0.371 107 A HN 0.374 nan 8.150 nan 0.000 0.580 108 R N 0.058 120.552 120.500 -0.010 0.000 2.083 108 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 108 R C 2.143 178.438 176.300 -0.009 0.000 1.137 108 R CA 2.059 58.154 56.100 -0.009 0.000 0.951 108 R CB -1.499 28.797 30.300 -0.006 0.000 0.851 108 R HN 0.534 nan 8.270 nan 0.000 0.434 109 T N 0.245 114.794 114.554 -0.009 0.000 2.721 109 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 109 T C 1.941 176.634 174.700 -0.011 0.000 1.038 109 T CA 2.040 64.136 62.100 -0.008 0.000 1.145 109 T CB -0.023 68.841 68.868 -0.008 0.000 0.858 109 T HN 0.145 nan 8.240 nan 0.000 0.459 110 R N -0.170 120.320 120.500 -0.018 0.000 2.189 110 R HA 0.255 4.595 4.340 -0.000 0.000 0.203 110 R C 2.370 178.656 176.300 -0.023 0.000 1.012 110 R CA 1.002 57.087 56.100 -0.025 0.000 1.015 110 R CB 0.113 30.387 30.300 -0.043 0.000 0.938 110 R HN 0.308 nan 8.270 nan 0.000 0.472 111 K N -1.071 119.317 120.400 -0.019 0.000 2.166 111 K HA 0.249 4.569 4.320 -0.000 0.000 0.201 111 K C 0.656 177.250 176.600 -0.010 0.000 1.052 111 K CA 0.691 56.968 56.287 -0.016 0.000 0.969 111 K CB 0.444 32.935 32.500 -0.015 0.000 0.761 111 K HN 0.317 nan 8.250 nan 0.000 0.459 112 G N 0.952 109.747 108.800 -0.008 0.000 2.378 112 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.198 112 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.198 112 G C -2.797 172.101 174.900 -0.004 0.000 1.223 112 G CA -1.110 43.987 45.100 -0.005 0.000 1.088 112 G HN -0.041 nan 8.290 nan 0.000 0.530 113 P HA 0.438 nan 4.420 nan 0.000 0.276 113 P C -0.011 177.287 177.300 -0.003 0.000 1.230 113 P CA -0.254 62.844 63.100 -0.002 0.000 0.776 113 P CB 0.588 32.287 31.700 -0.002 0.000 0.888 114 R N 3.070 123.568 120.500 -0.002 0.000 2.446 114 R HA -0.011 4.329 4.340 -0.000 0.000 0.314 114 R C -0.012 176.287 176.300 -0.002 0.000 1.003 114 R CA 0.398 56.497 56.100 -0.002 0.000 1.018 114 R CB 0.028 30.327 30.300 -0.002 0.000 0.945 114 R HN 0.374 nan 8.270 nan 0.000 0.419 115 K N 3.116 123.514 120.400 -0.002 0.000 2.535 115 K HA 0.113 4.433 4.320 -0.000 0.000 0.242 115 K C -0.301 176.299 176.600 -0.001 0.000 1.210 115 K CA -0.263 56.023 56.287 -0.002 0.000 1.178 115 K CB 0.830 33.329 32.500 -0.002 0.000 1.778 115 K HN 0.484 nan 8.250 nan 0.000 0.372 116 T N 0.954 115.507 114.554 -0.001 0.000 2.897 116 T HA -0.034 4.316 4.350 -0.000 0.000 0.304 116 T C 0.411 175.110 174.700 -0.001 0.000 1.051 116 T CA 0.141 62.240 62.100 -0.001 0.000 1.132 116 T CB 0.341 69.209 68.868 -0.001 0.000 1.066 116 T HN 0.100 nan 8.240 nan 0.000 0.518 117 V N 0.867 120.780 119.914 -0.001 0.000 3.167 117 V HA 0.780 4.900 4.120 -0.000 0.000 0.310 117 V C 0.478 176.572 176.094 -0.000 0.000 1.207 117 V CA -1.322 60.978 62.300 -0.000 0.000 1.059 117 V CB 1.836 33.659 31.823 -0.000 0.000 1.079 117 V HN 1.125 nan 8.190 nan 0.000 0.446 118 A N 0.014 122.834 122.820 -0.000 0.000 2.387 118 A HA 0.803 5.123 4.320 -0.000 0.000 0.251 118 A C 0.550 178.134 177.584 0.000 0.000 1.113 118 A CA 0.755 52.792 52.037 0.000 0.000 0.794 118 A CB -0.084 18.916 19.000 0.000 0.000 1.069 118 A HN 1.868 nan 8.150 nan 0.000 0.506 119 G N -1.002 107.799 108.800 0.000 0.000 2.489 119 G HA2 0.494 4.454 3.960 -0.000 0.000 0.305 119 G HA3 0.494 4.454 3.960 -0.000 0.000 0.305 119 G C -1.290 173.610 174.900 0.000 0.000 1.311 119 G CA -0.310 44.790 45.100 0.000 0.000 0.813 119 G HN 0.800 nan 8.290 nan 0.000 0.480 120 K N 0.508 120.908 120.400 0.000 0.000 2.394 120 K HA 0.510 4.830 4.320 -0.000 0.000 0.260 120 K C 0.213 176.813 176.600 0.000 0.000 0.967 120 K CA -0.631 55.656 56.287 0.000 0.000 0.855 120 K CB 1.312 33.812 32.500 0.000 0.000 1.101 120 K HN 0.293 nan 8.250 nan 0.000 0.433 121 K N 1.938 122.338 120.400 0.000 0.000 2.051 121 K HA 0.004 4.324 4.320 -0.000 0.000 0.212 121 K C -0.214 176.386 176.600 0.000 0.000 1.032 121 K CA 0.584 56.871 56.287 0.000 0.000 0.982 121 K CB -0.329 32.171 32.500 0.000 0.000 1.002 121 K HN 0.344 nan 8.250 nan 0.000 0.452 122 K N 1.499 121.899 120.400 0.000 0.000 2.075 122 K HA 0.000 4.320 4.320 -0.000 0.000 0.246 122 K C -1.282 175.318 176.600 0.000 0.000 1.293 122 K CA 0.882 57.169 56.287 -0.000 0.000 1.342 122 K CB -1.042 31.458 32.500 0.000 0.000 0.820 122 K HN 0.466 nan 8.250 nan 0.000 0.436 123 A N 5.172 127.992 122.820 -0.000 0.000 1.757 123 A HA 0.207 4.527 4.320 -0.000 0.000 0.239 123 A C -2.448 175.136 177.584 -0.000 0.000 1.739 123 A CA -1.000 51.037 52.037 -0.000 0.000 1.801 123 A CB -0.202 18.798 19.000 0.000 0.000 0.739 123 A HN 0.484 nan 8.150 nan 0.000 0.864 124 P HA -0.143 nan 4.420 nan 0.000 0.071 124 P C 0.976 178.276 177.300 -0.000 0.000 0.576 124 P CA 0.918 64.018 63.100 -0.000 0.000 1.101 124 P CB -0.172 31.528 31.700 -0.000 0.000 1.695 125 R N 0.970 121.470 120.500 -0.000 0.000 2.339 125 R HA 0.006 4.346 4.340 -0.000 0.000 0.199 125 R C 0.607 176.907 176.300 -0.000 0.000 1.018 125 R CA 0.558 56.657 56.100 -0.000 0.000 1.036 125 R CB -0.595 29.705 30.300 -0.000 0.000 0.899 125 R HN 0.283 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