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 1vsg_1_B DATA FIRST_RESID 1 DATA SEQUENCE AAEKGFKQAF WQPLcQVSEE LDDQPKGALF TLQAAASKIQ KMRDAALRAS DATA SEQUENCE IYAEINHGTN RAKAAVIVAN HYAMKADSGL EALKQTLSSQ EVTATATASY DATA SEQUENCE LKGRIDEYLN LLLQTKESGT SGcMMDTSGT NTVTKAGGTI GGVPcKLQLS DATA SEQUENCE PIQPKRPAAT YLGKAGYVGL TRQADAANNF HDNDAEcRLA SGHNTNGLGK DATA SEQUENCE SGQLSAAVTM AAGYVTVANS QTAVTVQALD ALQEASGAAH QPWIDAWKAK DATA SEQUENCE KALTGAETAE FRNETAGIAG KTGVTKLVEE ALLKKKDSEA SEIQTELKKY DATA SEQUENCE FSGHENEQWT AIEKLISEQP VAQNLVGDNQ PTKLGELEGN AKLTTILAYY DATA SEQUENCE RMETAGKFEV LT 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.431 177.584 -0.255 0.000 1.274 1 A CA 0.000 51.975 52.037 -0.103 0.000 0.836 1 A CB 0.000 18.948 19.000 -0.086 0.000 0.831 2 A N 0.409 123.044 122.820 -0.308 0.000 2.448 2 A HA 0.548 4.868 4.320 -0.000 0.000 0.239 2 A C 0.697 178.020 177.584 -0.435 0.000 1.080 2 A CA 0.942 52.677 52.037 -0.504 0.000 0.779 2 A CB -0.549 18.277 19.000 -0.290 0.000 1.026 2 A HN 1.739 nan 8.150 nan 0.000 0.499 3 E N -1.145 118.777 120.200 -0.464 0.000 2.586 3 E HA -0.181 4.169 4.350 -0.000 0.000 0.259 3 E C -0.461 176.025 176.600 -0.189 0.000 1.107 3 E CA 1.028 57.291 56.400 -0.228 0.000 0.754 3 E CB -1.224 28.405 29.700 -0.119 0.000 1.335 3 E HN 0.504 nan 8.360 nan 0.000 0.411 4 K N -0.112 120.146 120.400 -0.237 0.000 2.340 4 K HA 0.494 4.814 4.320 -0.000 0.000 0.244 4 K C 0.608 177.068 176.600 -0.233 0.000 0.973 4 K CA -0.240 55.958 56.287 -0.148 0.000 0.828 4 K CB 1.334 33.773 32.500 -0.101 0.000 1.226 4 K HN 0.105 nan 8.250 nan 0.000 0.437 5 G N 0.766 109.453 108.800 -0.188 0.000 2.568 5 G HA2 0.066 4.026 3.960 -0.000 0.000 0.231 5 G HA3 0.066 4.026 3.960 -0.000 0.000 0.231 5 G C -0.567 174.159 174.900 -0.290 0.000 1.261 5 G CA -0.093 44.888 45.100 -0.198 0.000 0.855 5 G HN 0.287 nan 8.290 nan 0.000 0.576 6 F N 0.656 120.646 119.950 0.067 0.000 2.410 6 F HA 0.330 4.857 4.527 -0.000 0.000 0.348 6 F C 1.150 177.109 175.800 0.265 0.000 1.106 6 F CA -0.198 57.847 58.000 0.074 0.000 1.163 6 F CB 1.339 40.389 39.000 0.084 0.000 1.129 6 F HN 0.176 nan 8.300 nan 0.000 0.516 7 K N 1.762 122.383 120.400 0.368 0.000 2.118 7 K HA 0.089 4.409 4.320 -0.000 0.000 0.264 7 K C 0.976 177.642 176.600 0.110 0.000 1.000 7 K CA -0.518 55.929 56.287 0.266 0.000 0.929 7 K CB 1.104 33.708 32.500 0.172 0.000 1.021 7 K HN 0.692 nan 8.250 nan 0.000 0.463 8 Q N 1.264 120.951 119.800 -0.189 0.000 2.344 8 Q HA -0.246 4.094 4.340 -0.000 0.000 0.212 8 Q C 1.375 176.971 176.000 -0.673 0.000 0.991 8 Q CA 1.867 57.052 55.803 -1.030 0.000 0.897 8 Q CB -0.034 28.259 28.738 -0.740 0.000 0.915 8 Q HN 0.738 nan 8.270 nan 0.000 0.438 9 A N -0.799 121.914 122.820 -0.177 0.000 2.209 9 A HA -0.094 4.226 4.320 -0.000 0.000 0.212 9 A C 1.458 179.159 177.584 0.195 0.000 1.158 9 A CA 0.534 52.591 52.037 0.034 0.000 0.742 9 A CB -0.351 18.761 19.000 0.187 0.000 0.790 9 A HN 0.568 nan 8.150 nan 0.000 0.472 10 F N -0.521 119.359 119.950 -0.116 0.000 2.315 10 F HA 0.090 4.616 4.527 -0.000 0.000 0.284 10 F C 2.101 177.797 175.800 -0.173 0.000 1.049 10 F CA 1.098 58.840 58.000 -0.430 0.000 1.323 10 F CB -0.376 38.317 39.000 -0.512 0.000 1.113 10 F HN 0.540 nan 8.300 nan 0.000 0.544 11 W N 0.384 121.577 121.300 -0.178 0.000 2.704 11 W HA 0.092 4.751 4.660 -0.000 0.000 0.266 11 W C 1.827 178.213 176.519 -0.221 0.000 1.266 11 W CA 0.644 57.807 57.345 -0.303 0.000 1.377 11 W CB -1.198 28.182 29.460 -0.133 0.000 1.082 11 W HN 0.211 nan 8.180 nan 0.000 0.608 12 Q N 2.080 121.697 119.800 -0.305 0.000 2.152 12 Q HA -0.175 4.164 4.340 -0.000 0.000 0.206 12 Q C -0.579 175.325 176.000 -0.160 0.000 0.985 12 Q CA 2.599 58.259 55.803 -0.240 0.000 0.863 12 Q CB -1.024 27.473 28.738 -0.403 0.000 0.904 12 Q HN 0.085 nan 8.270 nan 0.000 0.422 13 P HA -0.151 nan 4.420 nan 0.000 0.216 13 P C 0.865 178.046 177.300 -0.197 0.000 1.153 13 P CA 1.170 64.160 63.100 -0.183 0.000 0.848 13 P CB -0.000 31.606 31.700 -0.155 0.000 0.787 14 L N -1.762 119.341 121.223 -0.200 0.000 2.109 14 L HA -0.162 4.177 4.340 -0.000 0.000 0.207 14 L C 2.550 179.359 176.870 -0.103 0.000 1.086 14 L CA 1.218 55.963 54.840 -0.158 0.000 0.760 14 L CB -1.171 40.785 42.059 -0.172 0.000 0.910 14 L HN 0.051 nan 8.230 nan 0.000 0.437 15 c N -0.243 118.323 118.600 -0.057 0.000 2.413 15 c HA -0.205 4.365 4.570 -0.000 0.000 0.276 15 c C 2.905 176.923 174.090 -0.119 0.000 1.248 15 c CA 0.939 57.245 56.329 -0.038 0.000 1.742 15 c CB -0.800 41.750 42.510 0.065 0.000 2.017 15 c HN 0.547 nan 8.230 nan 0.000 0.481 16 Q N -0.318 119.339 119.800 -0.238 0.000 2.084 16 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 16 Q C 2.320 178.108 176.000 -0.354 0.000 0.978 16 Q CA 1.569 57.079 55.803 -0.488 0.000 0.844 16 Q CB -0.247 27.922 28.738 -0.948 0.000 0.898 16 Q HN 0.595 nan 8.270 nan 0.000 0.426 17 V N 0.496 120.301 119.914 -0.182 0.000 2.307 17 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 17 V C 2.430 178.515 176.094 -0.015 0.000 1.045 17 V CA 1.824 64.131 62.300 0.011 0.000 1.024 17 V CB -0.750 31.128 31.823 0.092 0.000 0.651 17 V HN 0.411 nan 8.190 nan 0.000 0.449 18 S N -0.083 115.576 115.700 -0.067 0.000 2.372 18 S HA -0.294 4.176 4.470 -0.000 0.000 0.227 18 S C 1.924 176.502 174.600 -0.036 0.000 1.044 18 S CA 2.035 60.193 58.200 -0.070 0.000 1.050 18 S CB -0.383 62.770 63.200 -0.079 0.000 0.901 18 S HN 0.640 nan 8.310 nan 0.000 0.447 19 E N 0.264 120.445 120.200 -0.031 0.000 2.427 19 E HA -0.019 4.331 4.350 -0.000 0.000 0.196 19 E C 1.855 178.477 176.600 0.037 0.000 1.028 19 E CA 0.567 56.965 56.400 -0.004 0.000 0.864 19 E CB -0.077 29.617 29.700 -0.010 0.000 0.813 19 E HN 0.816 nan 8.360 nan 0.000 0.514 20 E N 0.232 120.470 120.200 0.064 0.000 2.216 20 E HA 0.017 4.367 4.350 -0.000 0.000 0.192 20 E C 1.966 178.611 176.600 0.075 0.000 0.973 20 E CA 0.020 56.491 56.400 0.118 0.000 0.851 20 E CB 0.219 30.056 29.700 0.229 0.000 0.804 20 E HN 0.125 nan 8.360 nan 0.000 0.477 21 L N 0.968 122.224 121.223 0.055 0.000 2.291 21 L HA -0.088 4.251 4.340 -0.000 0.000 0.214 21 L C 1.918 178.795 176.870 0.013 0.000 1.120 21 L CA 0.740 55.598 54.840 0.031 0.000 0.799 21 L CB -0.146 41.912 42.059 -0.002 0.000 0.925 21 L HN 0.173 nan 8.230 nan 0.000 0.446 22 D N 0.238 120.644 120.400 0.009 0.000 2.264 22 D HA -0.179 4.460 4.640 -0.000 0.000 0.208 22 D C 1.379 177.685 176.300 0.009 0.000 0.966 22 D CA 1.004 55.007 54.000 0.004 0.000 0.864 22 D CB 0.130 40.931 40.800 0.002 0.000 0.933 22 D HN 0.190 nan 8.370 nan 0.000 0.499 23 D N -0.764 119.644 120.400 0.014 0.000 2.339 23 D HA -0.023 4.617 4.640 -0.000 0.000 0.217 23 D C 1.595 177.898 176.300 0.004 0.000 1.050 23 D CA 0.129 54.133 54.000 0.007 0.000 0.856 23 D CB 0.114 40.916 40.800 0.003 0.000 0.922 23 D HN 0.175 nan 8.370 nan 0.000 0.518 24 Q N 0.567 120.373 119.800 0.010 0.000 2.119 24 Q HA -0.037 4.302 4.340 -0.000 0.000 0.201 24 Q C -0.990 175.017 176.000 0.012 0.000 0.972 24 Q CA 1.501 57.310 55.803 0.009 0.000 0.847 24 Q CB -0.650 28.098 28.738 0.016 0.000 0.903 24 Q HN 0.203 nan 8.270 nan 0.000 0.433 25 P HA -0.112 nan 4.420 nan 0.000 0.216 25 P C 0.490 177.807 177.300 0.029 0.000 1.153 25 P CA 1.438 64.549 63.100 0.020 0.000 0.844 25 P CB 0.023 31.733 31.700 0.017 0.000 0.787 26 K N -0.634 119.783 120.400 0.028 0.000 2.103 26 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 26 K C 2.310 178.951 176.600 0.069 0.000 1.048 26 K CA 1.723 58.036 56.287 0.044 0.000 0.930 26 K CB -1.135 31.382 32.500 0.029 0.000 0.716 26 K HN 0.191 nan 8.250 nan 0.000 0.444 27 G N 1.468 110.287 108.800 0.033 0.000 2.404 27 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.215 27 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.215 27 G C 1.710 176.660 174.900 0.084 0.000 1.174 27 G CA 0.923 46.040 45.100 0.028 0.000 0.780 27 G HN 0.345 nan 8.290 nan 0.000 0.537 28 A N 0.576 123.425 122.820 0.049 0.000 1.892 28 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 28 A C 2.406 180.020 177.584 0.051 0.000 1.188 28 A CA 1.491 53.552 52.037 0.040 0.000 0.631 28 A CB -0.572 18.441 19.000 0.023 0.000 0.822 28 A HN 0.359 nan 8.150 nan 0.000 0.447 29 L N -2.035 119.224 121.223 0.060 0.000 1.970 29 L HA -0.203 4.136 4.340 -0.000 0.000 0.212 29 L C 2.479 179.386 176.870 0.062 0.000 1.071 29 L CA 2.347 57.217 54.840 0.050 0.000 0.751 29 L CB -0.528 41.563 42.059 0.053 0.000 0.889 29 L HN 0.523 nan 8.230 nan 0.000 0.432 30 F N 0.581 120.511 119.950 -0.032 0.000 2.063 30 F HA -0.344 4.183 4.527 -0.000 0.000 0.298 30 F C 2.484 178.249 175.800 -0.059 0.000 1.109 30 F CA 2.508 60.484 58.000 -0.039 0.000 1.212 30 F CB -0.532 38.447 39.000 -0.035 0.000 0.973 30 F HN 0.032 nan 8.300 nan 0.000 0.480 31 T N 1.306 115.978 114.554 0.197 0.000 2.737 31 T HA -0.148 4.202 4.350 -0.000 0.000 0.265 31 T C 2.160 176.809 174.700 -0.084 0.000 1.038 31 T CA 1.625 63.753 62.100 0.047 0.000 1.144 31 T CB -0.520 68.378 68.868 0.049 0.000 0.866 31 T HN 0.221 nan 8.240 nan 0.000 0.434 32 L N 0.889 122.081 121.223 -0.052 0.000 2.079 32 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 32 L C 2.908 179.724 176.870 -0.089 0.000 1.081 32 L CA 1.428 56.230 54.840 -0.063 0.000 0.752 32 L CB -0.599 41.443 42.059 -0.028 0.000 0.896 32 L HN 0.361 nan 8.230 nan 0.000 0.433 33 Q N -0.470 119.262 119.800 -0.114 0.000 2.123 33 Q HA -0.127 4.213 4.340 -0.000 0.000 0.199 33 Q C 2.458 178.344 176.000 -0.190 0.000 0.966 33 Q CA 1.326 57.044 55.803 -0.140 0.000 0.845 33 Q CB -0.158 28.485 28.738 -0.158 0.000 0.907 33 Q HN 0.551 nan 8.270 nan 0.000 0.439 34 A N 1.427 124.080 122.820 -0.277 0.000 1.933 34 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 34 A C 2.332 179.782 177.584 -0.224 0.000 1.175 34 A CA 1.608 53.470 52.037 -0.292 0.000 0.628 34 A CB -0.672 18.121 19.000 -0.345 0.000 0.814 34 A HN 0.383 nan 8.150 nan 0.000 0.444 35 A N -0.102 122.557 122.820 -0.267 0.000 1.877 35 A HA 0.139 4.459 4.320 -0.000 0.000 0.216 35 A C 2.522 180.113 177.584 0.012 0.000 1.186 35 A CA 2.211 54.083 52.037 -0.276 0.000 0.620 35 A CB -1.047 17.791 19.000 -0.269 0.000 0.822 35 A HN 1.054 nan 8.150 nan 0.000 0.443 36 A N -0.494 122.319 122.820 -0.011 0.000 1.898 36 A HA -0.045 4.274 4.320 -0.000 0.000 0.216 36 A C 2.421 180.017 177.584 0.019 0.000 1.181 36 A CA 2.012 54.063 52.037 0.023 0.000 0.620 36 A CB -0.892 18.105 19.000 -0.005 0.000 0.819 36 A HN 0.476 nan 8.150 nan 0.000 0.442 37 S N -0.008 115.678 115.700 -0.023 0.000 2.383 37 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 37 S C 1.929 176.538 174.600 0.015 0.000 1.030 37 S CA 1.511 59.697 58.200 -0.023 0.000 1.002 37 S CB -0.194 62.968 63.200 -0.064 0.000 0.829 37 S HN 0.576 nan 8.310 nan 0.000 0.467 38 K N 0.826 121.257 120.400 0.051 0.000 2.062 38 K HA 0.100 4.420 4.320 -0.000 0.000 0.205 38 K C 2.059 178.749 176.600 0.149 0.000 1.051 38 K CA 0.885 57.247 56.287 0.125 0.000 0.941 38 K CB -0.384 32.246 32.500 0.216 0.000 0.719 38 K HN 0.333 nan 8.250 nan 0.000 0.440 39 I N 1.673 122.349 120.570 0.177 0.000 2.151 39 I HA -0.357 3.813 4.170 -0.000 0.000 0.243 39 I C 2.544 178.696 176.117 0.059 0.000 1.080 39 I CA 1.500 62.865 61.300 0.110 0.000 1.339 39 I CB -0.311 37.756 38.000 0.113 0.000 1.039 39 I HN 0.240 nan 8.210 nan 0.000 0.409 40 Q N 0.546 120.373 119.800 0.046 0.000 2.061 40 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 40 Q C 2.270 178.277 176.000 0.012 0.000 0.984 40 Q CA 1.677 57.494 55.803 0.022 0.000 0.846 40 Q CB -0.097 28.648 28.738 0.012 0.000 0.902 40 Q HN 0.446 nan 8.270 nan 0.000 0.421 41 K N -0.362 120.048 120.400 0.017 0.000 2.097 41 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 41 K C 2.055 178.639 176.600 -0.026 0.000 1.050 41 K CA 0.921 57.206 56.287 -0.004 0.000 0.938 41 K CB 0.041 32.548 32.500 0.012 0.000 0.718 41 K HN 0.217 nan 8.250 nan 0.000 0.442 42 M N 0.323 119.937 119.600 0.022 0.000 2.132 42 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 42 M C 2.151 178.466 176.300 0.026 0.000 1.065 42 M CA 1.418 56.753 55.300 0.058 0.000 1.122 42 M CB -0.812 31.853 32.600 0.108 0.000 1.365 42 M HN -0.004 nan 8.290 nan 0.000 0.411 43 R N 1.224 121.738 120.500 0.023 0.000 2.083 43 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 43 R C 1.561 177.857 176.300 -0.007 0.000 1.137 43 R CA 2.008 58.120 56.100 0.021 0.000 0.951 43 R CB -0.855 29.456 30.300 0.019 0.000 0.851 43 R HN 0.233 nan 8.270 nan 0.000 0.434 44 D N -0.215 120.166 120.400 -0.031 0.000 2.123 44 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 44 D C 1.652 177.893 176.300 -0.098 0.000 0.992 44 D CA 1.816 55.786 54.000 -0.049 0.000 0.833 44 D CB -0.364 40.407 40.800 -0.049 0.000 0.954 44 D HN 0.409 nan 8.370 nan 0.000 0.455 45 A N 0.638 123.333 122.820 -0.207 0.000 1.873 45 A HA -0.015 4.305 4.320 -0.000 0.000 0.215 45 A C 2.292 179.754 177.584 -0.204 0.000 1.186 45 A CA 2.169 53.967 52.037 -0.398 0.000 0.616 45 A CB -0.787 17.576 19.000 -1.061 0.000 0.823 45 A HN 0.234 nan 8.150 nan 0.000 0.442 46 A N -0.407 122.395 122.820 -0.029 0.000 1.933 46 A HA -0.009 4.310 4.320 -0.000 0.000 0.218 46 A C 2.158 179.778 177.584 0.060 0.000 1.175 46 A CA 1.447 53.556 52.037 0.120 0.000 0.628 46 A CB -0.563 18.528 19.000 0.151 0.000 0.814 46 A HN 0.466 nan 8.150 nan 0.000 0.444 47 L N -1.265 119.974 121.223 0.027 0.000 2.056 47 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 47 L C 2.862 179.748 176.870 0.027 0.000 1.078 47 L CA 1.383 56.242 54.840 0.031 0.000 0.749 47 L CB -0.392 41.682 42.059 0.025 0.000 0.901 47 L HN 0.332 nan 8.230 nan 0.000 0.433 48 R N -0.377 120.123 120.500 0.001 0.000 2.075 48 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 48 R C 2.412 178.723 176.300 0.018 0.000 1.126 48 R CA 1.319 57.419 56.100 0.000 0.000 0.963 48 R CB -0.411 29.867 30.300 -0.036 0.000 0.858 48 R HN 0.356 nan 8.270 nan 0.000 0.435 49 A N 0.299 123.129 122.820 0.017 0.000 1.930 49 A HA -0.130 4.189 4.320 -0.000 0.000 0.217 49 A C 2.174 179.791 177.584 0.056 0.000 1.175 49 A CA 1.655 53.711 52.037 0.032 0.000 0.627 49 A CB -0.374 18.665 19.000 0.064 0.000 0.815 49 A HN 0.229 nan 8.150 nan 0.000 0.443 50 S N -0.053 115.677 115.700 0.049 0.000 2.368 50 S HA -0.129 4.341 4.470 -0.000 0.000 0.225 50 S C 1.800 176.403 174.600 0.005 0.000 1.030 50 S CA 1.542 59.762 58.200 0.034 0.000 0.999 50 S CB -0.502 62.725 63.200 0.045 0.000 0.844 50 S HN 0.548 nan 8.310 nan 0.000 0.459 51 I N 0.010 120.588 120.570 0.012 0.000 2.226 51 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 51 I C 2.239 178.264 176.117 -0.153 0.000 1.100 51 I CA 1.460 62.731 61.300 -0.048 0.000 1.374 51 I CB -0.398 37.602 38.000 -0.000 0.000 1.057 51 I HN 0.267 nan 8.210 nan 0.000 0.413 52 Y N 1.631 121.828 120.300 -0.172 0.000 2.097 52 Y HA -0.334 4.216 4.550 -0.000 0.000 0.282 52 Y C 2.596 178.369 175.900 -0.212 0.000 1.152 52 Y CA 1.721 59.709 58.100 -0.187 0.000 1.136 52 Y CB -0.408 37.968 38.460 -0.140 0.000 0.975 52 Y HN 0.128 nan 8.280 nan 0.000 0.498 53 A N 0.286 123.093 122.820 -0.021 0.000 1.948 53 A HA -0.232 4.087 4.320 -0.000 0.000 0.220 53 A C 2.112 179.432 177.584 -0.439 0.000 1.177 53 A CA 2.069 54.009 52.037 -0.163 0.000 0.636 53 A CB -0.633 18.314 19.000 -0.088 0.000 0.815 53 A HN 0.587 nan 8.150 nan 0.000 0.449 54 E N -0.103 119.882 120.200 -0.359 0.000 2.028 54 E HA -0.139 4.210 4.350 -0.000 0.000 0.191 54 E C 2.099 178.446 176.600 -0.421 0.000 0.988 54 E CA 1.219 57.370 56.400 -0.415 0.000 0.799 54 E CB -0.479 29.161 29.700 -0.099 0.000 0.755 54 E HN 0.729 nan 8.360 nan 0.000 0.447 55 I N 1.653 121.971 120.570 -0.419 0.000 2.118 55 I HA -0.261 3.908 4.170 -0.000 0.000 0.241 55 I C 1.324 177.244 176.117 -0.329 0.000 1.070 55 I CA 1.100 62.171 61.300 -0.381 0.000 1.327 55 I CB -0.296 37.392 38.000 -0.520 0.000 1.034 55 I HN -0.011 nan 8.210 nan 0.000 0.405 56 N N 0.329 118.749 118.700 -0.467 0.000 2.451 56 N HA 0.079 4.818 4.740 -0.000 0.000 0.264 56 N C -0.176 175.217 175.510 -0.195 0.000 1.167 56 N CA 0.004 52.830 53.050 -0.372 0.000 0.898 56 N CB 0.057 38.169 38.487 -0.625 0.000 1.176 56 N HN 0.346 nan 8.380 nan 0.000 0.507 57 H N -0.212 118.797 119.070 -0.102 0.000 2.836 57 H HA 0.076 4.632 4.556 -0.000 0.000 0.368 57 H C 1.506 176.809 175.328 -0.042 0.000 1.164 57 H CA 1.694 57.716 56.048 -0.044 0.000 1.425 57 H CB 1.143 30.904 29.762 -0.001 0.000 1.414 57 H HN 0.447 nan 8.280 nan 0.000 0.614 58 G N 1.084 109.963 108.800 0.131 0.000 2.399 58 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.216 58 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.216 58 G C 0.649 175.576 174.900 0.046 0.000 1.096 58 G CA 0.278 45.411 45.100 0.055 0.000 0.650 58 G HN 0.900 nan 8.290 nan 0.000 0.512 59 T N -0.498 114.078 114.554 0.037 0.000 2.788 59 T HA 0.545 4.895 4.350 -0.000 0.000 0.287 59 T C 1.145 175.885 174.700 0.068 0.000 1.007 59 T CA 0.555 62.679 62.100 0.040 0.000 1.005 59 T CB 1.203 70.084 68.868 0.022 0.000 1.012 59 T HN 0.074 nan 8.240 nan 0.000 0.530 60 N N 0.041 118.800 118.700 0.097 0.000 2.333 60 N HA 0.070 4.809 4.740 -0.000 0.000 0.178 60 N C 1.944 177.529 175.510 0.125 0.000 1.018 60 N CA 0.503 53.677 53.050 0.207 0.000 0.882 60 N CB -0.305 38.301 38.487 0.200 0.000 0.984 60 N HN 0.552 nan 8.380 nan 0.000 0.434 61 R N 0.541 121.063 120.500 0.037 0.000 2.148 61 R HA 0.144 4.484 4.340 -0.000 0.000 0.227 61 R C 2.044 178.354 176.300 0.016 0.000 1.103 61 R CA 1.025 57.104 56.100 -0.035 0.000 0.983 61 R CB -0.286 30.036 30.300 0.038 0.000 0.874 61 R HN 0.156 nan 8.270 nan 0.000 0.451 62 A N 1.223 124.082 122.820 0.065 0.000 1.877 62 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 62 A C 1.912 179.455 177.584 -0.068 0.000 1.186 62 A CA 1.489 53.542 52.037 0.026 0.000 0.620 62 A CB -0.318 18.667 19.000 -0.025 0.000 0.822 62 A HN 0.184 nan 8.150 nan 0.000 0.443 63 K N -0.559 119.759 120.400 -0.137 0.000 2.147 63 K HA -0.032 4.287 4.320 -0.000 0.000 0.205 63 K C 2.194 178.571 176.600 -0.372 0.000 1.049 63 K CA 0.913 57.017 56.287 -0.305 0.000 0.936 63 K CB -0.252 31.888 32.500 -0.599 0.000 0.722 63 K HN 0.468 nan 8.250 nan 0.000 0.446 64 A N 1.107 123.683 122.820 -0.407 0.000 1.873 64 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 64 A C 2.313 179.664 177.584 -0.388 0.000 1.186 64 A CA 1.807 53.449 52.037 -0.657 0.000 0.616 64 A CB -0.737 17.637 19.000 -1.043 0.000 0.823 64 A HN 0.347 nan 8.150 nan 0.000 0.442 65 A N -0.594 122.069 122.820 -0.262 0.000 1.978 65 A HA -0.009 4.311 4.320 -0.000 0.000 0.220 65 A C 2.219 179.765 177.584 -0.063 0.000 1.170 65 A CA 1.776 53.721 52.037 -0.153 0.000 0.636 65 A CB -0.890 18.111 19.000 0.002 0.000 0.810 65 A HN 0.375 nan 8.150 nan 0.000 0.448 66 V N 0.299 120.179 119.914 -0.057 0.000 2.295 66 V HA -0.281 3.838 4.120 -0.000 0.000 0.246 66 V C 2.419 178.532 176.094 0.031 0.000 1.049 66 V CA 2.103 64.396 62.300 -0.011 0.000 1.024 66 V CB -0.604 31.200 31.823 -0.031 0.000 0.648 66 V HN 0.599 nan 8.190 nan 0.000 0.447 67 I N -0.441 120.148 120.570 0.032 0.000 2.286 67 I HA -0.207 3.962 4.170 -0.000 0.000 0.248 67 I C 2.365 178.608 176.117 0.211 0.000 1.115 67 I CA 1.165 62.559 61.300 0.156 0.000 1.392 67 I CB -0.445 37.725 38.000 0.284 0.000 1.065 67 I HN 0.175 nan 8.210 nan 0.000 0.418 68 V N 1.270 121.195 119.914 0.019 0.000 2.261 68 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 68 V C 2.807 179.111 176.094 0.349 0.000 1.047 68 V CA 2.100 64.431 62.300 0.052 0.000 1.015 68 V CB -1.142 30.535 31.823 -0.242 0.000 0.642 68 V HN 0.501 nan 8.190 nan 0.000 0.446 69 A N 0.357 123.312 122.820 0.225 0.000 1.948 69 A HA -0.323 3.997 4.320 -0.000 0.000 0.220 69 A C 2.217 179.924 177.584 0.205 0.000 1.177 69 A CA 2.312 54.483 52.037 0.225 0.000 0.636 69 A CB -0.929 18.142 19.000 0.118 0.000 0.815 69 A HN 0.684 nan 8.150 nan 0.000 0.449 70 N N -1.383 117.419 118.700 0.171 0.000 2.270 70 N HA -0.228 4.512 4.740 -0.000 0.000 0.181 70 N C 1.758 177.350 175.510 0.137 0.000 1.016 70 N CA 1.524 54.653 53.050 0.133 0.000 0.870 70 N CB -0.250 38.304 38.487 0.112 0.000 0.979 70 N HN 0.729 nan 8.380 nan 0.000 0.431 71 H N -0.230 118.891 119.070 0.086 0.000 2.326 71 H HA -0.100 4.456 4.556 -0.000 0.000 0.301 71 H C 1.319 176.601 175.328 -0.077 0.000 1.081 71 H CA 1.943 57.973 56.048 -0.031 0.000 1.334 71 H CB -0.461 29.284 29.762 -0.028 0.000 1.385 71 H HN 0.180 nan 8.280 nan 0.000 0.504 72 Y N 0.200 120.483 120.300 -0.029 0.000 2.293 72 Y HA -0.012 4.538 4.550 -0.000 0.000 0.291 72 Y C 2.777 178.638 175.900 -0.066 0.000 1.137 72 Y CA 0.997 59.046 58.100 -0.085 0.000 1.202 72 Y CB -0.813 37.681 38.460 0.057 0.000 0.990 72 Y HN 0.435 nan 8.280 nan 0.000 0.537 73 A N -0.073 122.822 122.820 0.124 0.000 1.877 73 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 73 A C 2.276 179.861 177.584 0.001 0.000 1.186 73 A CA 1.911 53.985 52.037 0.060 0.000 0.620 73 A CB -0.782 18.253 19.000 0.059 0.000 0.822 73 A HN 0.426 nan 8.150 nan 0.000 0.443 74 M N -0.848 118.733 119.600 -0.033 0.000 2.213 74 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 74 M C 2.041 178.268 176.300 -0.122 0.000 1.062 74 M CA 1.206 56.464 55.300 -0.071 0.000 1.105 74 M CB -0.233 32.323 32.600 -0.073 0.000 1.385 74 M HN 0.215 nan 8.290 nan 0.000 0.417 75 K N 0.545 120.842 120.400 -0.172 0.000 1.973 75 K HA 0.005 4.325 4.320 -0.000 0.000 0.210 75 K C 2.128 178.649 176.600 -0.131 0.000 1.045 75 K CA 1.631 57.806 56.287 -0.186 0.000 0.937 75 K CB -0.982 31.404 32.500 -0.190 0.000 0.721 75 K HN 0.276 nan 8.250 nan 0.000 0.438 76 A N 2.185 124.974 122.820 -0.052 0.000 1.958 76 A HA -0.246 4.074 4.320 -0.000 0.000 0.221 76 A C 1.802 179.359 177.584 -0.044 0.000 1.178 76 A CA 2.348 54.369 52.037 -0.025 0.000 0.642 76 A CB -0.547 18.463 19.000 0.018 0.000 0.816 76 A HN 0.281 nan 8.150 nan 0.000 0.453 77 D N -0.502 119.868 120.400 -0.051 0.000 2.103 77 D HA -0.082 4.558 4.640 -0.000 0.000 0.199 77 D C 2.508 178.763 176.300 -0.074 0.000 0.978 77 D CA 1.773 55.745 54.000 -0.046 0.000 0.829 77 D CB -0.318 40.461 40.800 -0.035 0.000 0.981 77 D HN 0.591 nan 8.370 nan 0.000 0.464 78 S N -0.474 115.155 115.700 -0.119 0.000 2.461 78 S HA 0.030 4.499 4.470 -0.000 0.000 0.228 78 S C 2.136 176.598 174.600 -0.230 0.000 1.005 78 S CA 0.893 59.005 58.200 -0.147 0.000 0.942 78 S CB -0.378 62.726 63.200 -0.161 0.000 0.776 78 S HN 0.216 nan 8.310 nan 0.000 0.514 79 G N 1.987 110.601 108.800 -0.310 0.000 2.404 79 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.215 79 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.215 79 G C 1.345 176.202 174.900 -0.072 0.000 1.174 79 G CA 0.667 45.481 45.100 -0.477 0.000 0.780 79 G HN 0.447 nan 8.290 nan 0.000 0.537 80 L N 0.270 121.483 121.223 -0.017 0.000 2.141 80 L HA 0.021 4.361 4.340 -0.000 0.000 0.209 80 L C 2.712 179.600 176.870 0.029 0.000 1.094 80 L CA 1.757 56.620 54.840 0.039 0.000 0.763 80 L CB -0.127 41.945 42.059 0.021 0.000 0.908 80 L HN 0.330 nan 8.230 nan 0.000 0.437 81 E N 0.032 120.228 120.200 -0.007 0.000 2.216 81 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 81 E C 1.952 178.561 176.600 0.016 0.000 0.988 81 E CA 1.178 57.577 56.400 -0.002 0.000 0.834 81 E CB 0.097 29.783 29.700 -0.024 0.000 0.772 81 E HN 0.427 nan 8.360 nan 0.000 0.479 82 A N 0.429 123.261 122.820 0.020 0.000 1.929 82 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 82 A C 2.067 179.746 177.584 0.159 0.000 1.176 82 A CA 1.135 53.223 52.037 0.085 0.000 0.628 82 A CB -0.676 18.376 19.000 0.086 0.000 0.816 82 A HN 0.374 nan 8.150 nan 0.000 0.444 83 L N 0.182 121.528 121.223 0.206 0.000 2.012 83 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 83 L C 2.249 179.167 176.870 0.080 0.000 1.073 83 L CA 2.660 57.594 54.840 0.156 0.000 0.748 83 L CB -0.668 41.482 42.059 0.151 0.000 0.891 83 L HN 0.476 nan 8.230 nan 0.000 0.431 84 K N -1.525 118.911 120.400 0.060 0.000 1.984 84 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 84 K C 2.099 178.717 176.600 0.030 0.000 1.046 84 K CA 1.415 57.724 56.287 0.036 0.000 0.934 84 K CB -0.099 32.416 32.500 0.025 0.000 0.717 84 K HN 0.328 nan 8.250 nan 0.000 0.438 85 Q N -0.465 119.353 119.800 0.031 0.000 2.119 85 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 85 Q C 1.689 177.705 176.000 0.026 0.000 0.972 85 Q CA 1.717 57.534 55.803 0.023 0.000 0.847 85 Q CB 0.184 28.932 28.738 0.018 0.000 0.903 85 Q HN 0.400 nan 8.270 nan 0.000 0.433 86 T N -0.088 114.490 114.554 0.040 0.000 3.174 86 T HA 0.222 4.572 4.350 -0.000 0.000 0.252 86 T C 1.968 176.687 174.700 0.033 0.000 0.984 86 T CA -0.303 61.819 62.100 0.035 0.000 1.113 86 T CB 0.037 68.933 68.868 0.047 0.000 1.088 86 T HN -0.003 nan 8.240 nan 0.000 0.442 87 L N 1.249 122.502 121.223 0.049 0.000 2.027 87 L HA -0.086 4.254 4.340 -0.000 0.000 0.206 87 L C 2.768 179.645 176.870 0.012 0.000 1.074 87 L CA 1.065 55.921 54.840 0.026 0.000 0.745 87 L CB -0.585 41.490 42.059 0.027 0.000 0.898 87 L HN 0.260 nan 8.230 nan 0.000 0.433 88 S N -0.452 115.258 115.700 0.018 0.000 2.377 88 S HA -0.304 4.166 4.470 -0.000 0.000 0.224 88 S C 2.164 176.767 174.600 0.005 0.000 1.042 88 S CA 2.037 60.244 58.200 0.010 0.000 1.086 88 S CB -0.510 62.699 63.200 0.014 0.000 0.995 88 S HN 0.459 nan 8.310 nan 0.000 0.428 89 S N 0.666 116.369 115.700 0.005 0.000 2.365 89 S HA -0.243 4.227 4.470 -0.000 0.000 0.225 89 S C 2.037 176.635 174.600 -0.003 0.000 1.039 89 S CA 1.837 60.037 58.200 0.000 0.000 1.033 89 S CB -0.475 62.724 63.200 -0.000 0.000 0.887 89 S HN 0.519 nan 8.310 nan 0.000 0.447 90 Q N -0.117 119.680 119.800 -0.004 0.000 2.045 90 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 90 Q C 2.210 178.204 176.000 -0.010 0.000 0.991 90 Q CA 1.853 57.650 55.803 -0.011 0.000 0.851 90 Q CB -0.142 28.590 28.738 -0.011 0.000 0.911 90 Q HN 0.524 nan 8.270 nan 0.000 0.418 91 E N -0.454 119.742 120.200 -0.006 0.000 2.152 91 E HA -0.103 4.246 4.350 -0.000 0.000 0.192 91 E C 2.097 178.698 176.600 0.001 0.000 0.983 91 E CA 0.594 56.992 56.400 -0.002 0.000 0.818 91 E CB -0.107 29.593 29.700 -0.000 0.000 0.758 91 E HN 0.192 nan 8.360 nan 0.000 0.467 92 V N 1.264 121.178 119.914 0.001 0.000 2.307 92 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 92 V C 2.334 178.428 176.094 0.001 0.000 1.045 92 V CA 2.098 64.399 62.300 0.001 0.000 1.024 92 V CB -0.811 31.012 31.823 -0.000 0.000 0.651 92 V HN 0.267 nan 8.190 nan 0.000 0.449 93 T N 0.369 114.921 114.554 -0.002 0.000 2.720 93 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 93 T C 2.029 176.732 174.700 0.004 0.000 1.037 93 T CA 1.741 63.840 62.100 -0.003 0.000 1.144 93 T CB -0.437 68.427 68.868 -0.008 0.000 0.864 93 T HN 0.571 nan 8.240 nan 0.000 0.444 94 A N 1.418 124.239 122.820 0.001 0.000 1.845 94 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 94 A C 2.580 180.174 177.584 0.016 0.000 1.195 94 A CA 2.239 54.280 52.037 0.006 0.000 0.616 94 A CB -1.443 17.555 19.000 -0.003 0.000 0.832 94 A HN 0.467 nan 8.150 nan 0.000 0.443 95 T N 0.592 115.155 114.554 0.014 0.000 2.653 95 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 95 T C 2.155 176.871 174.700 0.027 0.000 1.035 95 T CA 2.200 64.311 62.100 0.019 0.000 1.154 95 T CB -0.597 68.280 68.868 0.015 0.000 0.862 95 T HN 0.643 nan 8.240 nan 0.000 0.441 96 A N 1.649 124.484 122.820 0.025 0.000 1.873 96 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 96 A C 2.674 180.297 177.584 0.065 0.000 1.186 96 A CA 2.300 54.358 52.037 0.035 0.000 0.616 96 A CB -1.304 17.700 19.000 0.007 0.000 0.823 96 A HN 0.653 nan 8.150 nan 0.000 0.442 97 T N -1.562 113.025 114.554 0.055 0.000 2.746 97 T HA 0.020 4.370 4.350 -0.000 0.000 0.267 97 T C 2.003 176.758 174.700 0.092 0.000 1.039 97 T CA 1.744 63.895 62.100 0.086 0.000 1.142 97 T CB -0.707 68.204 68.868 0.072 0.000 0.866 97 T HN 0.554 nan 8.240 nan 0.000 0.444 98 A N 1.757 124.613 122.820 0.059 0.000 1.877 98 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 98 A C 2.723 180.311 177.584 0.007 0.000 1.186 98 A CA 1.945 54.002 52.037 0.034 0.000 0.620 98 A CB -1.134 17.886 19.000 0.033 0.000 0.822 98 A HN 0.516 nan 8.150 nan 0.000 0.443 99 S N -1.739 113.978 115.700 0.029 0.000 2.382 99 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 99 S C 1.832 176.440 174.600 0.013 0.000 1.027 99 S CA 1.452 59.661 58.200 0.016 0.000 0.991 99 S CB -0.522 62.698 63.200 0.034 0.000 0.823 99 S HN 0.670 nan 8.310 nan 0.000 0.469 100 Y N 1.878 122.144 120.300 -0.057 0.000 2.163 100 Y HA -0.075 4.474 4.550 -0.000 0.000 0.288 100 Y C 2.078 177.911 175.900 -0.112 0.000 1.136 100 Y CA 1.117 59.178 58.100 -0.066 0.000 1.147 100 Y CB -0.555 37.875 38.460 -0.050 0.000 0.987 100 Y HN 0.184 nan 8.280 nan 0.000 0.509 101 L N 1.067 122.153 121.223 -0.229 0.000 2.083 101 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 101 L C 2.467 179.096 176.870 -0.402 0.000 1.083 101 L CA 2.080 56.670 54.840 -0.416 0.000 0.752 101 L CB -0.902 40.916 42.059 -0.401 0.000 0.899 101 L HN 0.246 nan 8.230 nan 0.000 0.433 102 K N -0.893 119.356 120.400 -0.251 0.000 2.063 102 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 102 K C 1.986 178.468 176.600 -0.196 0.000 1.048 102 K CA 1.434 57.605 56.287 -0.194 0.000 0.928 102 K CB -0.605 31.830 32.500 -0.108 0.000 0.713 102 K HN 0.476 nan 8.250 nan 0.000 0.442 103 G N 1.402 110.072 108.800 -0.217 0.000 2.459 103 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 103 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 103 G C 1.437 176.198 174.900 -0.232 0.000 1.183 103 G CA 0.444 45.422 45.100 -0.204 0.000 0.776 103 G HN 0.188 nan 8.290 nan 0.000 0.552 104 R N 0.466 120.751 120.500 -0.358 0.000 2.094 104 R HA -0.058 4.281 4.340 -0.000 0.000 0.239 104 R C 2.625 178.839 176.300 -0.144 0.000 1.137 104 R CA 1.177 57.107 56.100 -0.283 0.000 0.943 104 R CB -1.203 28.866 30.300 -0.384 0.000 0.850 104 R HN 0.479 nan 8.270 nan 0.000 0.433 105 I N 1.109 121.572 120.570 -0.178 0.000 2.127 105 I HA -0.293 3.877 4.170 -0.000 0.000 0.241 105 I C 1.737 177.838 176.117 -0.028 0.000 1.075 105 I CA 1.664 62.923 61.300 -0.069 0.000 1.334 105 I CB -0.473 37.434 38.000 -0.155 0.000 1.040 105 I HN 0.071 nan 8.210 nan 0.000 0.405 106 D N 0.241 120.593 120.400 -0.080 0.000 2.178 106 D HA -0.196 4.444 4.640 -0.000 0.000 0.201 106 D C 2.025 178.292 176.300 -0.054 0.000 0.980 106 D CA 0.980 54.936 54.000 -0.073 0.000 0.842 106 D CB -0.140 40.611 40.800 -0.081 0.000 0.948 106 D HN 0.269 nan 8.370 nan 0.000 0.472 107 E N -0.463 119.717 120.200 -0.034 0.000 2.028 107 E HA -0.196 4.153 4.350 -0.000 0.000 0.191 107 E C 1.929 178.558 176.600 0.049 0.000 0.988 107 E CA 0.842 57.237 56.400 -0.007 0.000 0.799 107 E CB -0.459 29.235 29.700 -0.010 0.000 0.755 107 E HN 0.309 nan 8.360 nan 0.000 0.447 108 Y N 0.910 121.175 120.300 -0.059 0.000 2.128 108 Y HA -0.174 4.376 4.550 -0.000 0.000 0.284 108 Y C 1.927 177.791 175.900 -0.060 0.000 1.154 108 Y CA 1.806 59.881 58.100 -0.040 0.000 1.149 108 Y CB -0.532 37.917 38.460 -0.019 0.000 0.976 108 Y HN 0.078 nan 8.280 nan 0.000 0.505 109 L N 0.042 121.146 121.223 -0.198 0.000 2.131 109 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 109 L C 2.121 178.817 176.870 -0.291 0.000 1.092 109 L CA 1.777 56.408 54.840 -0.349 0.000 0.759 109 L CB -0.640 41.284 42.059 -0.225 0.000 0.903 109 L HN 0.252 nan 8.230 nan 0.000 0.435 110 N N -0.023 118.571 118.700 -0.177 0.000 2.457 110 N HA -0.136 4.604 4.740 -0.000 0.000 0.180 110 N C 1.585 177.020 175.510 -0.124 0.000 1.050 110 N CA 0.416 53.379 53.050 -0.144 0.000 0.906 110 N CB 0.117 38.547 38.487 -0.094 0.000 0.968 110 N HN 0.086 nan 8.380 nan 0.000 0.445 111 L N 0.562 121.719 121.223 -0.109 0.000 2.005 111 L HA 0.042 4.382 4.340 -0.000 0.000 0.207 111 L C 1.860 178.667 176.870 -0.105 0.000 1.072 111 L CA 1.462 56.263 54.840 -0.065 0.000 0.744 111 L CB -0.807 41.263 42.059 0.018 0.000 0.895 111 L HN 0.211 nan 8.230 nan 0.000 0.433 112 L N -1.120 119.976 121.223 -0.212 0.000 2.012 112 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 112 L C 2.564 179.323 176.870 -0.185 0.000 1.073 112 L CA 1.427 56.144 54.840 -0.205 0.000 0.748 112 L CB -0.865 40.975 42.059 -0.366 0.000 0.891 112 L HN 0.352 nan 8.230 nan 0.000 0.431 113 L N -0.331 120.742 121.223 -0.251 0.000 2.127 113 L HA -0.259 4.081 4.340 -0.000 0.000 0.211 113 L C 2.431 179.218 176.870 -0.137 0.000 1.089 113 L CA 1.809 56.509 54.840 -0.233 0.000 0.757 113 L CB -0.338 41.572 42.059 -0.249 0.000 0.899 113 L HN 0.272 nan 8.230 nan 0.000 0.434 114 Q N -1.565 118.173 119.800 -0.104 0.000 2.339 114 Q HA 0.065 4.404 4.340 -0.000 0.000 0.205 114 Q C 0.201 176.176 176.000 -0.041 0.000 0.925 114 Q CA 0.737 56.501 55.803 -0.064 0.000 0.898 114 Q CB 0.273 28.979 28.738 -0.052 0.000 1.013 114 Q HN 0.398 nan 8.270 nan 0.000 0.504 115 T N 3.500 118.035 114.554 -0.032 0.000 3.474 115 T HA 0.151 4.501 4.350 -0.000 0.000 0.270 115 T C -0.287 174.410 174.700 -0.006 0.000 1.079 115 T CA 0.030 62.126 62.100 -0.007 0.000 1.110 115 T CB -0.467 68.411 68.868 0.017 0.000 1.087 115 T HN 0.175 nan 8.240 nan 0.000 0.784 116 K N 0.905 121.299 120.400 -0.011 0.000 2.443 116 K HA 0.584 4.903 4.320 -0.000 0.000 0.251 116 K C -0.101 176.497 176.600 -0.004 0.000 0.972 116 K CA -1.012 55.271 56.287 -0.007 0.000 0.833 116 K CB 2.376 34.868 32.500 -0.014 0.000 1.317 116 K HN 0.023 nan 8.250 nan 0.000 0.441 117 E N 0.376 120.576 120.200 -0.000 0.000 2.279 117 E HA 0.037 4.387 4.350 -0.000 0.000 0.199 117 E C 0.176 176.776 176.600 0.000 0.000 0.893 117 E CA 0.420 56.821 56.400 0.000 0.000 0.978 117 E CB 0.912 30.614 29.700 0.002 0.000 0.964 117 E HN 0.744 nan 8.360 nan 0.000 0.486 118 S N -1.273 114.429 115.700 0.002 0.000 2.745 118 S HA 0.485 4.955 4.470 -0.000 0.000 0.306 118 S C 0.888 175.491 174.600 0.006 0.000 1.137 118 S CA -0.376 57.826 58.200 0.004 0.000 0.900 118 S CB 1.371 64.574 63.200 0.005 0.000 1.176 118 S HN 0.099 nan 8.310 nan 0.000 0.520 119 G N -0.361 108.444 108.800 0.007 0.000 2.990 119 G HA2 0.292 4.252 3.960 -0.000 0.000 0.206 119 G HA3 0.292 4.252 3.960 -0.000 0.000 0.206 119 G C 0.664 175.575 174.900 0.019 0.000 1.169 119 G CA 0.718 45.825 45.100 0.012 0.000 0.819 119 G HN 1.071 nan 8.290 nan 0.000 0.517 120 T N -4.555 110.010 114.554 0.018 0.000 3.147 120 T HA 0.352 4.702 4.350 -0.000 0.000 0.275 120 T C 0.460 175.173 174.700 0.021 0.000 0.879 120 T CA 0.195 62.309 62.100 0.023 0.000 0.863 120 T CB 0.774 69.653 68.868 0.018 0.000 1.236 120 T HN 0.101 nan 8.240 nan 0.000 0.582 121 S N 0.144 115.853 115.700 0.015 0.000 2.605 121 S HA 0.802 5.272 4.470 -0.000 0.000 0.308 121 S C -0.187 174.420 174.600 0.012 0.000 1.113 121 S CA 0.138 58.345 58.200 0.012 0.000 1.049 121 S CB 1.040 64.243 63.200 0.006 0.000 1.001 121 S HN 0.940 nan 8.310 nan 0.000 0.480 122 G N 1.742 110.551 108.800 0.016 0.000 2.428 122 G HA2 0.315 4.275 3.960 -0.000 0.000 0.304 122 G HA3 0.315 4.275 3.960 -0.000 0.000 0.304 122 G C 0.187 175.105 174.900 0.031 0.000 1.303 122 G CA -0.114 44.996 45.100 0.017 0.000 0.825 122 G HN 0.666 nan 8.290 nan 0.000 0.484 123 c N -0.027 118.600 118.600 0.045 0.000 2.512 123 c HA 0.443 5.013 4.570 -0.000 0.000 0.276 123 c C 1.086 175.277 174.090 0.167 0.000 1.368 123 c CA 0.440 56.839 56.329 0.117 0.000 1.755 123 c CB -0.821 41.765 42.510 0.127 0.000 2.008 123 c HN 0.455 nan 8.230 nan 0.000 0.511 124 M N 1.592 121.217 119.600 0.042 0.000 2.072 124 M HA 0.427 4.907 4.480 -0.000 0.000 0.331 124 M C -0.860 175.521 176.300 0.135 0.000 1.004 124 M CA 0.199 55.492 55.300 -0.012 0.000 0.952 124 M CB 1.045 33.412 32.600 -0.389 0.000 1.511 124 M HN 0.130 nan 8.290 nan 0.000 0.422 125 M N 1.774 121.597 119.600 0.371 0.000 2.705 125 M HA 0.381 4.860 4.480 -0.000 0.000 0.311 125 M C -0.193 176.382 176.300 0.460 0.000 1.214 125 M CA -0.837 54.657 55.300 0.323 0.000 0.920 125 M CB 1.305 34.040 32.600 0.224 0.000 1.687 125 M HN 0.552 nan 8.290 nan 0.000 0.481 126 D N 0.175 120.745 120.400 0.283 0.000 2.380 126 D HA 0.173 4.813 4.640 -0.000 0.000 0.254 126 D C 0.822 177.181 176.300 0.098 0.000 1.288 126 D CA -0.209 53.920 54.000 0.214 0.000 1.008 126 D CB -0.235 40.649 40.800 0.140 0.000 1.099 126 D HN 0.585 nan 8.370 nan 0.000 0.537 127 T N -0.553 114.011 114.554 0.017 0.000 2.674 127 T HA -0.148 4.202 4.350 -0.000 0.000 0.265 127 T C 1.900 176.614 174.700 0.024 0.000 1.039 127 T CA 2.004 64.094 62.100 -0.017 0.000 1.150 127 T CB -0.681 68.165 68.868 -0.036 0.000 0.864 127 T HN 0.504 nan 8.240 nan 0.000 0.427 128 S N 0.941 116.660 115.700 0.032 0.000 2.440 128 S HA 0.100 4.570 4.470 -0.000 0.000 0.238 128 S C 1.957 176.586 174.600 0.048 0.000 1.010 128 S CA 0.691 58.912 58.200 0.036 0.000 0.972 128 S CB -0.946 62.274 63.200 0.033 0.000 0.774 128 S HN 0.870 nan 8.310 nan 0.000 0.501 129 G N 1.335 110.177 108.800 0.070 0.000 2.225 129 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.267 129 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.267 129 G C 0.691 175.629 174.900 0.062 0.000 1.024 129 G CA 1.011 46.159 45.100 0.080 0.000 0.784 129 G HN 0.773 nan 8.290 nan 0.000 0.507 130 T N -3.755 110.834 114.554 0.059 0.000 3.039 130 T HA 0.269 4.619 4.350 -0.000 0.000 0.250 130 T C 0.828 175.558 174.700 0.049 0.000 1.052 130 T CA 1.076 63.203 62.100 0.046 0.000 1.125 130 T CB 0.458 69.348 68.868 0.037 0.000 0.908 130 T HN 0.334 nan 8.240 nan 0.000 0.473 131 N N 1.360 120.098 118.700 0.064 0.000 2.380 131 N HA 0.525 5.265 4.740 -0.000 0.000 0.290 131 N C -0.673 174.884 175.510 0.079 0.000 1.236 131 N CA -0.575 52.511 53.050 0.060 0.000 0.780 131 N CB 1.680 40.199 38.487 0.054 0.000 1.438 131 N HN 0.390 nan 8.380 nan 0.000 0.491 132 T N -2.237 112.352 114.554 0.058 0.000 2.849 132 T HA 0.565 4.915 4.350 -0.000 0.000 0.284 132 T C 0.489 175.220 174.700 0.052 0.000 1.004 132 T CA -0.735 61.396 62.100 0.051 0.000 1.021 132 T CB 0.341 69.221 68.868 0.019 0.000 1.013 132 T HN 0.296 nan 8.240 nan 0.000 0.527 133 V N -1.127 118.801 119.914 0.024 0.000 2.966 133 V HA 0.819 4.939 4.120 -0.000 0.000 0.317 133 V C 0.125 176.190 176.094 -0.048 0.000 1.070 133 V CA -0.824 61.484 62.300 0.014 0.000 1.008 133 V CB 1.415 33.250 31.823 0.019 0.000 1.070 133 V HN 1.071 nan 8.190 nan 0.000 0.457 134 T N 1.884 116.421 114.554 -0.028 0.000 2.893 134 T HA 0.375 4.725 4.350 -0.000 0.000 0.293 134 T C -0.565 174.111 174.700 -0.040 0.000 1.027 134 T CA -0.627 61.450 62.100 -0.040 0.000 0.988 134 T CB 1.591 70.450 68.868 -0.014 0.000 1.043 134 T HN 0.972 nan 8.240 nan 0.000 0.461 135 K N 2.009 122.377 120.400 -0.053 0.000 2.298 135 K HA 0.626 4.946 4.320 -0.000 0.000 0.280 135 K C -1.070 175.518 176.600 -0.020 0.000 1.032 135 K CA -0.348 55.914 56.287 -0.043 0.000 0.958 135 K CB 0.614 33.082 32.500 -0.054 0.000 0.978 135 K HN 0.702 nan 8.250 nan 0.000 0.472 136 A N 3.384 126.200 122.820 -0.007 0.000 2.408 136 A HA 0.592 4.911 4.320 -0.000 0.000 0.295 136 A C 0.168 177.754 177.584 0.003 0.000 1.040 136 A CA 0.011 52.048 52.037 0.001 0.000 0.707 136 A CB 1.115 20.121 19.000 0.010 0.000 1.235 136 A HN 1.051 nan 8.150 nan 0.000 0.418 137 G N 1.763 110.563 108.800 0.001 0.000 2.582 137 G HA2 0.107 4.066 3.960 -0.000 0.000 0.288 137 G HA3 0.107 4.066 3.960 -0.000 0.000 0.288 137 G C 0.924 175.823 174.900 -0.002 0.000 1.247 137 G CA 0.380 45.481 45.100 0.002 0.000 0.972 137 G HN 2.199 nan 8.290 nan 0.000 0.557 138 G N 0.482 109.283 108.800 0.002 0.000 3.782 138 G HA2 0.609 4.569 3.960 -0.000 0.000 0.288 138 G HA3 0.609 4.569 3.960 -0.000 0.000 0.288 138 G C 0.460 175.363 174.900 0.005 0.000 1.300 138 G CA 1.465 46.565 45.100 -0.001 0.000 1.261 138 G HN 1.697 nan 8.290 nan 0.000 0.591 139 T N -2.262 112.298 114.554 0.010 0.000 2.893 139 T HA 0.636 4.986 4.350 -0.000 0.000 0.291 139 T C -0.387 174.325 174.700 0.020 0.000 1.028 139 T CA -0.807 61.310 62.100 0.029 0.000 0.995 139 T CB 2.181 71.075 68.868 0.043 0.000 1.051 139 T HN -0.040 nan 8.240 nan 0.000 0.470 140 I N 2.541 123.134 120.570 0.038 0.000 2.313 140 I HA 0.448 4.618 4.170 -0.000 0.000 0.286 140 I C 1.153 177.342 176.117 0.120 0.000 1.091 140 I CA -0.179 61.113 61.300 -0.013 0.000 1.216 140 I CB 0.226 38.109 38.000 -0.195 0.000 1.434 140 I HN 1.217 nan 8.210 nan 0.000 0.487 141 G N 4.321 113.173 108.800 0.086 0.000 2.353 141 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.294 141 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.294 141 G C 0.903 175.876 174.900 0.121 0.000 1.077 141 G CA 0.317 45.486 45.100 0.116 0.000 1.098 141 G HN 1.180 nan 8.290 nan 0.000 0.511 142 G N -2.307 106.543 108.800 0.083 0.000 2.454 142 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.225 142 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.225 142 G C 0.777 175.720 174.900 0.072 0.000 1.138 142 G CA 0.386 45.526 45.100 0.067 0.000 0.667 142 G HN 1.777 nan 8.290 nan 0.000 0.512 143 V N 3.906 123.889 119.914 0.115 0.000 2.450 143 V HA 0.332 4.451 4.120 -0.000 0.000 0.281 143 V C -1.613 174.537 176.094 0.093 0.000 1.019 143 V CA -0.413 61.955 62.300 0.113 0.000 1.062 143 V CB 1.000 32.957 31.823 0.224 0.000 0.979 143 V HN 0.244 nan 8.190 nan 0.000 0.477 144 P HA 0.134 nan 4.420 nan 0.000 0.264 144 P C -0.456 176.860 177.300 0.027 0.000 1.236 144 P CA 0.142 63.263 63.100 0.035 0.000 0.811 144 P CB 0.157 31.874 31.700 0.029 0.000 0.840 145 c N 5.434 124.047 118.600 0.021 0.000 3.220 145 c HA 0.244 4.814 4.570 -0.000 0.000 0.352 145 c C 1.292 175.370 174.090 -0.020 0.000 1.031 145 c CA -0.447 55.884 56.329 0.002 0.000 1.338 145 c CB -0.285 42.240 42.510 0.026 0.000 1.763 145 c HN 0.473 nan 8.230 nan 0.000 0.548 146 K N 1.988 122.375 120.400 -0.021 0.000 2.366 146 K HA 0.286 4.606 4.320 -0.000 0.000 0.198 146 K C 1.313 177.890 176.600 -0.039 0.000 1.044 146 K CA 0.403 56.674 56.287 -0.025 0.000 0.973 146 K CB -0.097 32.392 32.500 -0.018 0.000 0.767 146 K HN 0.812 nan 8.250 nan 0.000 0.475 147 L N 0.863 122.057 121.223 -0.049 0.000 3.970 147 L HA -0.368 3.971 4.340 -0.000 0.000 0.425 147 L C -1.067 175.773 176.870 -0.050 0.000 1.162 147 L CA 0.632 55.436 54.840 -0.060 0.000 0.968 147 L CB -1.916 40.097 42.059 -0.076 0.000 1.896 147 L HN 0.355 nan 8.230 nan 0.000 1.006 148 Q N -1.493 118.283 119.800 -0.039 0.000 2.479 148 Q HA 0.620 4.959 4.340 -0.000 0.000 0.276 148 Q C -0.732 175.253 176.000 -0.025 0.000 0.989 148 Q CA -1.030 54.754 55.803 -0.032 0.000 0.864 148 Q CB 1.883 30.605 28.738 -0.027 0.000 1.444 148 Q HN 0.079 nan 8.270 nan 0.000 0.388 149 L N 1.541 122.751 121.223 -0.022 0.000 2.477 149 L HA 0.330 4.670 4.340 -0.000 0.000 0.272 149 L C -0.726 176.139 176.870 -0.008 0.000 1.157 149 L CA 0.760 55.591 54.840 -0.015 0.000 0.889 149 L CB 0.530 42.582 42.059 -0.012 0.000 1.158 149 L HN 0.746 nan 8.230 nan 0.000 0.473 150 S N 6.700 122.398 115.700 -0.004 0.000 2.592 150 S HA 0.389 4.859 4.470 -0.000 0.000 0.271 150 S C -2.322 172.280 174.600 0.004 0.000 1.326 150 S CA -0.921 57.279 58.200 0.000 0.000 1.024 150 S CB 0.377 63.578 63.200 0.003 0.000 0.921 150 S HN 0.585 nan 8.310 nan 0.000 0.527 151 P HA 0.086 nan 4.420 nan 0.000 0.262 151 P C -0.759 176.548 177.300 0.011 0.000 1.182 151 P CA 0.182 63.286 63.100 0.007 0.000 0.761 151 P CB 0.018 31.721 31.700 0.006 0.000 0.795 152 I N 3.803 124.381 120.570 0.013 0.000 2.363 152 I HA 0.114 4.284 4.170 -0.000 0.000 0.292 152 I C 0.964 177.094 176.117 0.022 0.000 1.075 152 I CA 0.342 61.653 61.300 0.018 0.000 1.333 152 I CB 0.088 38.099 38.000 0.017 0.000 1.415 152 I HN 0.156 nan 8.210 nan 0.000 0.502 153 Q N 8.218 128.035 119.800 0.029 0.000 2.394 153 Q HA 0.473 4.813 4.340 -0.000 0.000 0.273 153 Q C -2.509 173.527 176.000 0.061 0.000 1.089 153 Q CA -1.962 53.863 55.803 0.036 0.000 0.812 153 Q CB 2.824 31.580 28.738 0.030 0.000 1.353 153 Q HN 0.266 nan 8.270 nan 0.000 0.438 154 P HA 0.073 nan 4.420 nan 0.000 0.268 154 P C -0.736 176.707 177.300 0.238 0.000 1.204 154 P CA 0.314 63.517 63.100 0.173 0.000 0.768 154 P CB 0.596 32.386 31.700 0.151 0.000 0.842 155 K N 1.621 122.149 120.400 0.213 0.000 2.703 155 K HA 0.297 4.616 4.320 -0.000 0.000 0.285 155 K C -1.131 175.315 176.600 -0.257 0.000 1.014 155 K CA -1.048 55.238 56.287 -0.003 0.000 0.858 155 K CB 0.961 33.453 32.500 -0.014 0.000 1.467 155 K HN 0.206 nan 8.250 nan 0.000 0.383 156 R N 1.968 122.171 120.500 -0.494 0.000 2.298 156 R HA 0.290 4.630 4.340 -0.000 0.000 0.310 156 R C -2.115 174.060 176.300 -0.208 0.000 1.068 156 R CA -1.605 54.226 56.100 -0.448 0.000 0.957 156 R CB 0.738 30.726 30.300 -0.520 0.000 1.003 156 R HN 0.518 nan 8.270 nan 0.000 0.454 157 P HA 0.141 nan 4.420 nan 0.000 0.277 157 P C -0.739 176.517 177.300 -0.073 0.000 1.240 157 P CA -0.368 62.687 63.100 -0.076 0.000 0.798 157 P CB 0.990 32.662 31.700 -0.047 0.000 0.979 158 A N 1.953 124.746 122.820 -0.045 0.000 2.332 158 A HA 0.522 4.841 4.320 -0.000 0.000 0.258 158 A C 0.903 178.459 177.584 -0.047 0.000 1.087 158 A CA -0.023 51.981 52.037 -0.055 0.000 0.802 158 A CB -0.040 18.930 19.000 -0.051 0.000 1.042 158 A HN 0.550 nan 8.150 nan 0.000 0.489 159 A N 0.720 123.497 122.820 -0.071 0.000 2.594 159 A HA 0.366 4.686 4.320 -0.000 0.000 0.287 159 A C 1.345 178.868 177.584 -0.102 0.000 1.227 159 A CA 0.664 52.665 52.037 -0.060 0.000 0.952 159 A CB -0.604 18.364 19.000 -0.054 0.000 1.161 159 A HN 0.753 nan 8.150 nan 0.000 0.524 160 T N -0.513 113.919 114.554 -0.203 0.000 2.652 160 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 160 T C 1.445 175.895 174.700 -0.415 0.000 1.039 160 T CA 2.151 64.002 62.100 -0.415 0.000 1.153 160 T CB -0.389 68.015 68.868 -0.773 0.000 0.863 160 T HN 0.577 nan 8.240 nan 0.000 0.428 161 Y N 0.056 120.374 120.300 0.029 0.000 2.476 161 Y HA 0.474 5.024 4.550 -0.000 0.000 0.283 161 Y C 0.923 176.866 175.900 0.070 0.000 1.109 161 Y CA -0.432 57.705 58.100 0.061 0.000 1.246 161 Y CB 0.300 38.806 38.460 0.076 0.000 1.068 161 Y HN 0.137 nan 8.280 nan 0.000 0.552 162 L N 0.532 121.833 121.223 0.130 0.000 2.372 162 L HA 0.655 4.995 4.340 -0.000 0.000 0.273 162 L C 0.200 177.057 176.870 -0.020 0.000 0.989 162 L CA -0.511 54.314 54.840 -0.024 0.000 0.841 162 L CB 0.901 42.936 42.059 -0.041 0.000 1.225 162 L HN 0.135 nan 8.230 nan 0.000 0.414 163 G N 2.122 110.913 108.800 -0.015 0.000 2.971 163 G HA2 0.240 4.199 3.960 -0.000 0.000 0.235 163 G HA3 0.240 4.199 3.960 -0.000 0.000 0.235 163 G C 0.175 175.123 174.900 0.080 0.000 1.351 163 G CA -0.432 44.676 45.100 0.012 0.000 1.039 163 G HN 0.608 nan 8.290 nan 0.000 0.563 164 K N -0.860 119.585 120.400 0.074 0.000 2.439 164 K HA 0.102 4.422 4.320 -0.000 0.000 0.197 164 K C 2.025 178.809 176.600 0.306 0.000 1.041 164 K CA 0.857 57.209 56.287 0.108 0.000 0.970 164 K CB -0.028 32.499 32.500 0.045 0.000 0.773 164 K HN 0.356 nan 8.250 nan 0.000 0.479 165 A N 0.151 123.122 122.820 0.251 0.000 2.197 165 A HA 0.340 4.660 4.320 -0.000 0.000 0.210 165 A C 0.782 178.386 177.584 0.032 0.000 1.180 165 A CA 0.800 52.965 52.037 0.212 0.000 0.846 165 A CB 0.370 19.415 19.000 0.076 0.000 0.884 165 A HN 0.406 nan 8.150 nan 0.000 0.487 166 G N -1.630 107.144 108.800 -0.043 0.000 2.250 166 G HA2 0.130 4.090 3.960 -0.000 0.000 0.252 166 G HA3 0.130 4.090 3.960 -0.000 0.000 0.252 166 G C -1.258 173.470 174.900 -0.286 0.000 1.325 166 G CA -0.621 44.230 45.100 -0.416 0.000 1.091 166 G HN 0.241 nan 8.290 nan 0.000 0.476 167 Y N 1.382 121.674 120.300 -0.013 0.000 2.434 167 Y HA 0.410 4.960 4.550 -0.000 0.000 0.341 167 Y C 1.832 177.745 175.900 0.022 0.000 0.965 167 Y CA 0.070 58.201 58.100 0.051 0.000 1.205 167 Y CB 1.461 39.945 38.460 0.039 0.000 1.121 167 Y HN 0.709 nan 8.280 nan 0.000 0.507 168 V N 0.359 120.361 119.914 0.148 0.000 2.515 168 V HA -0.090 4.030 4.120 -0.000 0.000 0.250 168 V C 1.853 178.012 176.094 0.107 0.000 1.058 168 V CA 2.107 64.467 62.300 0.100 0.000 1.064 168 V CB -0.864 31.004 31.823 0.076 0.000 0.675 168 V HN 0.853 nan 8.190 nan 0.000 0.461 169 G N 0.151 109.040 108.800 0.148 0.000 2.598 169 G HA2 0.055 4.014 3.960 -0.000 0.000 0.215 169 G HA3 0.055 4.014 3.960 -0.000 0.000 0.215 169 G C 0.668 175.599 174.900 0.051 0.000 1.131 169 G CA 0.155 45.316 45.100 0.100 0.000 0.785 169 G HN 0.448 nan 8.290 nan 0.000 0.539 170 L N 1.943 123.186 121.223 0.032 0.000 2.657 170 L HA 0.359 4.699 4.340 -0.000 0.000 0.239 170 L C 0.962 177.837 176.870 0.008 0.000 1.215 170 L CA -0.541 54.281 54.840 -0.030 0.000 1.161 170 L CB -0.312 41.604 42.059 -0.238 0.000 1.436 170 L HN 0.016 nan 8.230 nan 0.000 0.414 171 T N 0.243 114.823 114.554 0.043 0.000 2.793 171 T HA 0.295 4.644 4.350 -0.000 0.000 0.299 171 T C 0.625 175.350 174.700 0.041 0.000 1.038 171 T CA -0.409 61.710 62.100 0.031 0.000 0.948 171 T CB 0.991 69.880 68.868 0.034 0.000 1.231 171 T HN 0.411 nan 8.240 nan 0.000 0.538 172 R N 1.117 121.627 120.500 0.017 0.000 2.539 172 R HA 0.254 4.594 4.340 -0.000 0.000 0.275 172 R C -0.789 175.513 176.300 0.004 0.000 1.077 172 R CA -0.455 55.650 56.100 0.007 0.000 1.097 172 R CB 0.712 31.005 30.300 -0.013 0.000 1.018 172 R HN 0.526 nan 8.270 nan 0.000 0.483 173 Q N 2.249 122.042 119.800 -0.011 0.000 2.322 173 Q HA 0.335 4.675 4.340 -0.000 0.000 0.265 173 Q C -0.394 175.538 176.000 -0.114 0.000 0.985 173 Q CA -0.067 55.672 55.803 -0.106 0.000 0.849 173 Q CB 2.016 30.621 28.738 -0.222 0.000 1.274 173 Q HN 0.693 nan 8.270 nan 0.000 0.449 174 A N 3.531 126.278 122.820 -0.123 0.000 1.903 174 A HA 0.060 4.379 4.320 -0.000 0.000 0.213 174 A C 0.262 177.779 177.584 -0.111 0.000 1.185 174 A CA 1.155 53.136 52.037 -0.094 0.000 0.628 174 A CB 0.156 19.111 19.000 -0.074 0.000 0.830 174 A HN 0.680 nan 8.150 nan 0.000 0.446 175 D N -1.539 118.763 120.400 -0.164 0.000 2.443 175 D HA 0.596 5.236 4.640 -0.000 0.000 0.281 175 D C 0.707 176.871 176.300 -0.228 0.000 1.210 175 D CA 0.337 54.249 54.000 -0.147 0.000 0.875 175 D CB 0.717 41.455 40.800 -0.102 0.000 1.125 175 D HN 0.130 nan 8.370 nan 0.000 0.503 176 A N 2.007 124.683 122.820 -0.240 0.000 1.972 176 A HA 0.029 4.348 4.320 -0.000 0.000 0.219 176 A C 2.195 179.828 177.584 0.082 0.000 1.169 176 A CA 1.592 53.477 52.037 -0.253 0.000 0.635 176 A CB -0.389 18.610 19.000 -0.001 0.000 0.810 176 A HN 0.530 nan 8.150 nan 0.000 0.446 177 A N -0.360 122.511 122.820 0.085 0.000 2.024 177 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 177 A C 1.925 179.554 177.584 0.076 0.000 1.164 177 A CA 1.845 53.938 52.037 0.093 0.000 0.643 177 A CB -0.366 18.632 19.000 -0.003 0.000 0.806 177 A HN 0.603 nan 8.150 nan 0.000 0.451 178 N N -1.665 117.052 118.700 0.029 0.000 2.503 178 N HA 0.011 4.751 4.740 -0.000 0.000 0.210 178 N C 1.060 176.586 175.510 0.026 0.000 1.077 178 N CA 0.846 53.907 53.050 0.018 0.000 0.855 178 N CB -0.054 38.424 38.487 -0.015 0.000 1.323 178 N HN 0.614 nan 8.380 nan 0.000 0.452 179 N N -0.280 118.402 118.700 -0.029 0.000 2.395 179 N HA 0.096 4.836 4.740 -0.000 0.000 0.175 179 N C 0.829 176.450 175.510 0.186 0.000 1.029 179 N CA 0.624 53.668 53.050 -0.010 0.000 0.897 179 N CB 0.181 38.576 38.487 -0.155 0.000 0.991 179 N HN 0.010 nan 8.380 nan 0.000 0.441 180 F N 0.689 120.672 119.950 0.056 0.000 2.298 180 F HA 0.173 4.700 4.527 -0.000 0.000 0.282 180 F C 1.189 176.967 175.800 -0.037 0.000 1.045 180 F CA 0.072 58.093 58.000 0.035 0.000 1.280 180 F CB -0.782 38.165 39.000 -0.089 0.000 1.114 180 F HN -0.008 nan 8.300 nan 0.000 0.546 181 H N 1.170 120.342 119.070 0.169 0.000 2.610 181 H HA 0.109 4.665 4.556 -0.000 0.000 0.336 181 H C -0.440 174.875 175.328 -0.022 0.000 1.087 181 H CA -0.498 55.526 56.048 -0.039 0.000 1.405 181 H CB 0.915 30.610 29.762 -0.111 0.000 1.460 181 H HN 0.059 nan 8.280 nan 0.000 0.538 182 D N 0.790 121.238 120.400 0.081 0.000 2.369 182 D HA -0.106 4.534 4.640 -0.000 0.000 0.241 182 D C 1.323 177.637 176.300 0.023 0.000 1.271 182 D CA -0.155 53.874 54.000 0.050 0.000 0.942 182 D CB 0.766 41.585 40.800 0.032 0.000 1.129 182 D HN 0.629 nan 8.370 nan 0.000 0.476 183 N N 0.386 119.094 118.700 0.013 0.000 2.173 183 N HA -0.098 4.641 4.740 -0.000 0.000 0.184 183 N C 0.480 175.979 175.510 -0.018 0.000 1.025 183 N CA 1.778 54.825 53.050 -0.006 0.000 0.852 183 N CB -0.183 38.303 38.487 -0.002 0.000 0.998 183 N HN 0.551 nan 8.380 nan 0.000 0.427 184 D N -1.865 118.528 120.400 -0.011 0.000 2.486 184 D HA 0.312 4.952 4.640 -0.000 0.000 0.243 184 D C -0.089 176.202 176.300 -0.015 0.000 1.146 184 D CA -0.250 53.740 54.000 -0.016 0.000 0.821 184 D CB -0.344 40.450 40.800 -0.009 0.000 1.201 184 D HN 0.371 nan 8.370 nan 0.000 0.525 185 A N 0.878 123.693 122.820 -0.008 0.000 2.488 185 A HA 0.310 4.630 4.320 -0.000 0.000 0.249 185 A C 0.138 177.709 177.584 -0.022 0.000 1.083 185 A CA -0.137 51.898 52.037 -0.005 0.000 0.768 185 A CB 0.036 19.043 19.000 0.011 0.000 1.017 185 A HN 0.208 nan 8.150 nan 0.000 0.496 186 E N 0.751 120.942 120.200 -0.016 0.000 2.283 186 E HA 0.411 4.761 4.350 -0.000 0.000 0.278 186 E C -0.768 175.822 176.600 -0.017 0.000 1.027 186 E CA -0.210 56.178 56.400 -0.021 0.000 0.843 186 E CB 1.400 31.093 29.700 -0.010 0.000 1.062 186 E HN 0.594 nan 8.360 nan 0.000 0.401 187 c N 3.745 122.329 118.600 -0.027 0.000 2.516 187 c HA 0.301 4.871 4.570 -0.000 0.000 0.338 187 c C 1.056 175.158 174.090 0.021 0.000 1.132 187 c CA -0.587 55.742 56.329 0.000 0.000 1.310 187 c CB 0.495 42.988 42.510 -0.028 0.000 1.898 187 c HN 0.918 nan 8.230 nan 0.000 0.452 188 R N 2.807 123.333 120.500 0.044 0.000 2.200 188 R HA 0.060 4.400 4.340 -0.000 0.000 0.208 188 R C 1.425 177.777 176.300 0.087 0.000 1.033 188 R CA 0.864 56.995 56.100 0.051 0.000 1.000 188 R CB 0.067 30.391 30.300 0.039 0.000 0.906 188 R HN 0.729 nan 8.270 nan 0.000 0.462 189 L N 0.341 121.642 121.223 0.130 0.000 2.465 189 L HA -0.022 4.318 4.340 -0.000 0.000 0.224 189 L C 2.256 179.301 176.870 0.293 0.000 1.145 189 L CA 0.435 55.400 54.840 0.208 0.000 0.834 189 L CB -0.254 41.958 42.059 0.254 0.000 0.944 189 L HN 0.169 nan 8.230 nan 0.000 0.451 190 A N -0.836 122.115 122.820 0.218 0.000 2.167 190 A HA 0.072 4.392 4.320 -0.000 0.000 0.214 190 A C 1.094 178.773 177.584 0.158 0.000 1.151 190 A CA 0.914 53.070 52.037 0.199 0.000 0.735 190 A CB -0.107 18.842 19.000 -0.085 0.000 0.802 190 A HN 0.450 nan 8.150 nan 0.000 0.467 191 S N -3.960 111.806 115.700 0.110 0.000 2.656 191 S HA 0.563 5.032 4.470 -0.000 0.000 0.273 191 S C 0.439 175.094 174.600 0.092 0.000 1.168 191 S CA 0.009 58.264 58.200 0.091 0.000 0.817 191 S CB 0.985 64.220 63.200 0.059 0.000 1.146 191 S HN 0.617 nan 8.310 nan 0.000 0.475 192 G N -0.590 108.264 108.800 0.090 0.000 3.393 192 G HA2 0.249 4.209 3.960 -0.000 0.000 0.255 192 G HA3 0.249 4.209 3.960 -0.000 0.000 0.255 192 G C 0.025 174.974 174.900 0.082 0.000 1.097 192 G CA -0.124 45.020 45.100 0.074 0.000 0.780 192 G HN 0.837 nan 8.290 nan 0.000 0.540 193 H N 1.207 120.280 119.070 0.005 0.000 2.511 193 H HA 0.183 4.739 4.556 -0.000 0.000 0.346 193 H C 1.801 177.129 175.328 -0.001 0.000 1.128 193 H CA -0.406 55.641 56.048 -0.002 0.000 1.342 193 H CB 1.026 30.781 29.762 -0.011 0.000 1.470 193 H HN 0.095 nan 8.280 nan 0.000 0.546 194 N N 2.142 120.490 118.700 -0.587 0.000 2.573 194 N HA -0.114 4.626 4.740 -0.000 0.000 0.187 194 N C 0.506 175.890 175.510 -0.210 0.000 1.107 194 N CA 1.088 53.938 53.050 -0.334 0.000 0.918 194 N CB -0.062 38.240 38.487 -0.308 0.000 0.966 194 N HN 0.522 nan 8.380 nan 0.000 0.448 195 T N 0.656 115.127 114.554 -0.139 0.000 2.901 195 T HA 0.108 4.458 4.350 -0.000 0.000 0.252 195 T C 1.021 175.753 174.700 0.054 0.000 1.035 195 T CA 0.625 62.752 62.100 0.046 0.000 1.142 195 T CB 0.058 69.057 68.868 0.218 0.000 0.869 195 T HN 0.403 nan 8.240 nan 0.000 0.442 196 N N 0.530 119.280 118.700 0.083 0.000 2.167 196 N HA 0.254 4.993 4.740 -0.000 0.000 0.234 196 N C 0.384 175.916 175.510 0.037 0.000 1.312 196 N CA -0.051 53.023 53.050 0.040 0.000 0.861 196 N CB 1.993 40.491 38.487 0.019 0.000 1.217 196 N HN 0.351 nan 8.380 nan 0.000 0.504 197 G N 0.022 108.852 108.800 0.050 0.000 3.211 197 G HA2 0.483 4.442 3.960 -0.000 0.000 0.262 197 G HA3 0.483 4.442 3.960 -0.000 0.000 0.262 197 G C 0.575 175.495 174.900 0.032 0.000 1.352 197 G CA -0.559 44.572 45.100 0.053 0.000 1.004 197 G HN 0.000 nan 8.290 nan 0.000 0.559 198 L N 0.677 121.924 121.223 0.041 0.000 2.549 198 L HA 0.123 4.463 4.340 -0.000 0.000 0.229 198 L C 1.815 178.687 176.870 0.004 0.000 1.158 198 L CA 0.359 55.216 54.840 0.029 0.000 0.842 198 L CB -0.564 41.521 42.059 0.044 0.000 0.952 198 L HN 0.476 nan 8.230 nan 0.000 0.452 199 G N -0.587 108.200 108.800 -0.021 0.000 2.467 199 G HA2 0.120 4.080 3.960 -0.000 0.000 0.257 199 G HA3 0.120 4.080 3.960 -0.000 0.000 0.257 199 G C 0.484 175.350 174.900 -0.057 0.000 1.227 199 G CA -0.292 44.778 45.100 -0.050 0.000 0.835 199 G HN -0.127 nan 8.290 nan 0.000 0.556 200 K N 0.353 120.726 120.400 -0.045 0.000 2.218 200 K HA -0.003 4.317 4.320 -0.000 0.000 0.222 200 K C 2.709 179.278 176.600 -0.052 0.000 1.030 200 K CA 1.187 57.450 56.287 -0.040 0.000 0.946 200 K CB -0.573 31.914 32.500 -0.023 0.000 1.000 200 K HN 0.495 nan 8.250 nan 0.000 0.461 201 S N -0.406 115.268 115.700 -0.043 0.000 2.527 201 S HA 0.193 4.662 4.470 -0.000 0.000 0.222 201 S C 0.942 175.504 174.600 -0.062 0.000 0.985 201 S CA 0.204 58.377 58.200 -0.045 0.000 0.921 201 S CB 0.232 63.415 63.200 -0.028 0.000 0.772 201 S HN 0.433 nan 8.310 nan 0.000 0.529 202 G N 0.735 109.490 108.800 -0.074 0.000 2.682 202 G HA2 0.538 4.498 3.960 -0.000 0.000 0.290 202 G HA3 0.538 4.498 3.960 -0.000 0.000 0.290 202 G C -1.345 173.486 174.900 -0.115 0.000 1.425 202 G CA -1.081 43.965 45.100 -0.090 0.000 0.807 202 G HN 0.397 nan 8.290 nan 0.000 0.482 203 Q N -0.548 119.185 119.800 -0.112 0.000 2.492 203 Q HA 0.481 4.821 4.340 -0.000 0.000 0.238 203 Q C -0.129 175.859 176.000 -0.020 0.000 1.045 203 Q CA -0.339 55.425 55.803 -0.065 0.000 0.934 203 Q CB 0.872 29.628 28.738 0.031 0.000 1.276 203 Q HN 0.411 nan 8.270 nan 0.000 0.521 204 L N 0.678 121.903 121.223 0.003 0.000 2.482 204 L HA 0.091 4.430 4.340 -0.000 0.000 0.242 204 L C 1.339 178.217 176.870 0.014 0.000 1.210 204 L CA -0.493 54.352 54.840 0.008 0.000 0.819 204 L CB 0.439 42.508 42.059 0.016 0.000 1.203 204 L HN 0.846 nan 8.230 nan 0.000 0.495 205 S N -0.346 115.362 115.700 0.013 0.000 2.481 205 S HA 0.186 4.655 4.470 -0.000 0.000 0.231 205 S C 0.396 175.006 174.600 0.017 0.000 0.996 205 S CA 0.746 58.954 58.200 0.014 0.000 0.942 205 S CB -0.117 63.090 63.200 0.012 0.000 0.768 205 S HN 0.698 nan 8.310 nan 0.000 0.520 206 A N 0.121 122.953 122.820 0.020 0.000 2.438 206 A HA 0.732 5.051 4.320 -0.000 0.000 0.301 206 A C -1.273 176.326 177.584 0.025 0.000 1.101 206 A CA -0.426 51.624 52.037 0.021 0.000 0.621 206 A CB -0.155 18.856 19.000 0.018 0.000 1.350 206 A HN 0.441 nan 8.150 nan 0.000 0.496 207 A N -0.184 122.650 122.820 0.023 0.000 2.425 207 A HA 0.558 4.878 4.320 -0.000 0.000 0.249 207 A C -0.062 177.535 177.584 0.021 0.000 1.084 207 A CA -0.013 52.039 52.037 0.024 0.000 0.781 207 A CB -0.148 18.864 19.000 0.020 0.000 1.019 207 A HN 1.585 nan 8.150 nan 0.000 0.490 208 V N 2.453 122.381 119.914 0.022 0.000 2.472 208 V HA 0.542 4.661 4.120 -0.000 0.000 0.290 208 V C 0.640 176.734 176.094 0.001 0.000 1.037 208 V CA -0.058 62.252 62.300 0.016 0.000 0.908 208 V CB 1.438 33.276 31.823 0.024 0.000 0.985 208 V HN 1.061 nan 8.190 nan 0.000 0.454 209 T N 3.086 117.636 114.554 -0.007 0.000 2.855 209 T HA 0.842 5.191 4.350 -0.000 0.000 0.281 209 T C -0.536 174.127 174.700 -0.062 0.000 1.007 209 T CA -0.717 61.366 62.100 -0.028 0.000 1.009 209 T CB 1.666 70.537 68.868 0.005 0.000 0.983 209 T HN 0.440 nan 8.240 nan 0.000 0.455 210 M N 1.262 120.772 119.600 -0.149 0.000 2.755 210 M HA 0.662 5.141 4.480 -0.000 0.000 0.298 210 M C 0.312 176.460 176.300 -0.253 0.000 1.251 210 M CA -1.120 54.005 55.300 -0.291 0.000 0.817 210 M CB 1.922 34.160 32.600 -0.604 0.000 1.760 210 M HN 1.084 nan 8.290 nan 0.000 0.473 211 A N 1.050 123.698 122.820 -0.287 0.000 2.362 211 A HA 0.060 4.380 4.320 -0.000 0.000 0.290 211 A C 0.771 178.520 177.584 0.275 0.000 1.441 211 A CA 0.785 52.837 52.037 0.026 0.000 0.743 211 A CB -2.132 16.970 19.000 0.170 0.000 1.125 211 A HN 2.252 nan 8.150 nan 0.000 0.378 212 A N -0.118 122.792 122.820 0.150 0.000 2.640 212 A HA 0.337 4.657 4.320 -0.000 0.000 0.300 212 A C 1.701 179.545 177.584 0.435 0.000 1.499 212 A CA 1.675 53.850 52.037 0.230 0.000 0.759 212 A CB -1.927 17.094 19.000 0.036 0.000 1.048 212 A HN 3.211 nan 8.150 nan 0.000 0.450 213 G N -3.190 105.765 108.800 0.258 0.000 2.160 213 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.244 213 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.244 213 G C 0.407 175.409 174.900 0.170 0.000 1.022 213 G CA 1.194 46.418 45.100 0.206 0.000 0.741 213 G HN 2.009 nan 8.290 nan 0.000 0.508 214 Y N -0.103 120.186 120.300 -0.018 0.000 2.163 214 Y HA 0.502 5.051 4.550 -0.000 0.000 0.288 214 Y C 1.581 177.392 175.900 -0.148 0.000 1.112 214 Y CA 1.170 59.123 58.100 -0.245 0.000 1.104 214 Y CB -0.130 38.179 38.460 -0.251 0.000 1.016 214 Y HN 0.492 nan 8.280 nan 0.000 0.497 215 V N 2.211 121.899 119.914 -0.376 0.000 2.472 215 V HA 0.404 4.524 4.120 -0.000 0.000 0.290 215 V C -0.709 175.279 176.094 -0.176 0.000 1.037 215 V CA -0.263 61.805 62.300 -0.386 0.000 0.908 215 V CB 1.265 32.962 31.823 -0.209 0.000 0.985 215 V HN 0.420 nan 8.190 nan 0.000 0.454 216 T N 6.009 120.495 114.554 -0.114 0.000 2.824 216 T HA 0.585 4.934 4.350 -0.000 0.000 0.280 216 T C -0.601 174.099 174.700 0.001 0.000 0.995 216 T CA -0.360 61.714 62.100 -0.043 0.000 1.009 216 T CB 1.509 70.362 68.868 -0.026 0.000 0.955 216 T HN 0.495 nan 8.240 nan 0.000 0.452 217 V N 2.582 122.509 119.914 0.022 0.000 2.350 217 V HA 0.697 4.816 4.120 -0.000 0.000 0.285 217 V C 0.311 176.436 176.094 0.051 0.000 1.014 217 V CA -0.974 61.364 62.300 0.063 0.000 0.831 217 V CB 1.017 32.887 31.823 0.078 0.000 1.000 217 V HN 1.112 nan 8.190 nan 0.000 0.433 218 A N 3.817 126.667 122.820 0.050 0.000 2.279 218 A HA 0.537 4.857 4.320 -0.000 0.000 0.303 218 A C 1.115 178.730 177.584 0.052 0.000 1.108 218 A CA -0.515 51.545 52.037 0.039 0.000 0.830 218 A CB 0.455 19.471 19.000 0.025 0.000 1.106 218 A HN 0.893 nan 8.150 nan 0.000 0.493 219 N N 0.494 119.226 118.700 0.054 0.000 2.512 219 N HA -0.055 4.685 4.740 -0.000 0.000 0.183 219 N C 0.317 175.898 175.510 0.118 0.000 1.073 219 N CA 0.895 53.992 53.050 0.079 0.000 0.911 219 N CB -0.620 37.904 38.487 0.061 0.000 0.964 219 N HN 0.406 nan 8.380 nan 0.000 0.447 220 S N 0.006 115.742 115.700 0.059 0.000 2.645 220 S HA 0.173 4.643 4.470 -0.000 0.000 0.266 220 S C 0.189 174.752 174.600 -0.062 0.000 1.258 220 S CA -0.830 57.370 58.200 0.000 0.000 0.990 220 S CB 0.789 63.975 63.200 -0.024 0.000 0.967 220 S HN 0.170 nan 8.310 nan 0.000 0.556 221 Q N 1.437 121.117 119.800 -0.201 0.000 2.837 221 Q HA 0.270 4.610 4.340 -0.000 0.000 0.235 221 Q C -0.518 175.396 176.000 -0.144 0.000 1.348 221 Q CA 0.088 55.755 55.803 -0.226 0.000 0.990 221 Q CB -0.316 28.221 28.738 -0.335 0.000 1.570 221 Q HN 0.604 nan 8.270 nan 0.000 0.575 222 T N -0.610 113.881 114.554 -0.105 0.000 2.812 222 T HA 0.664 5.014 4.350 -0.000 0.000 0.294 222 T C -0.619 174.019 174.700 -0.103 0.000 1.159 222 T CA -0.749 61.297 62.100 -0.090 0.000 1.008 222 T CB 1.571 70.410 68.868 -0.047 0.000 1.289 222 T HN 0.455 nan 8.240 nan 0.000 0.514 223 A N 0.890 123.664 122.820 -0.076 0.000 2.252 223 A HA 0.800 5.120 4.320 -0.000 0.000 0.305 223 A C 0.456 178.143 177.584 0.172 0.000 1.097 223 A CA -0.668 51.368 52.037 -0.001 0.000 0.849 223 A CB 0.105 19.127 19.000 0.037 0.000 1.142 223 A HN 1.054 nan 8.150 nan 0.000 0.499 224 V N -1.638 118.517 119.914 0.401 0.000 2.924 224 V HA 0.545 4.664 4.120 -0.000 0.000 0.305 224 V C 0.285 176.468 176.094 0.148 0.000 1.073 224 V CA -0.103 62.333 62.300 0.228 0.000 1.098 224 V CB 0.717 32.644 31.823 0.174 0.000 1.000 224 V HN 0.734 nan 8.190 nan 0.000 0.484 225 T N 3.328 117.918 114.554 0.060 0.000 2.797 225 T HA 0.646 4.995 4.350 -0.000 0.000 0.279 225 T C -0.371 174.287 174.700 -0.069 0.000 0.991 225 T CA -0.235 61.874 62.100 0.015 0.000 0.979 225 T CB 1.264 70.127 68.868 -0.007 0.000 0.943 225 T HN 1.272 nan 8.240 nan 0.000 0.444 226 V N 2.117 121.986 119.914 -0.075 0.000 2.680 226 V HA 0.630 4.749 4.120 -0.000 0.000 0.309 226 V C -0.252 175.722 176.094 -0.199 0.000 1.052 226 V CA -1.092 61.004 62.300 -0.340 0.000 0.908 226 V CB 1.934 33.563 31.823 -0.323 0.000 1.001 226 V HN 0.622 nan 8.190 nan 0.000 0.431 227 Q N 2.384 122.032 119.800 -0.254 0.000 2.337 227 Q HA 0.448 4.788 4.340 -0.000 0.000 0.270 227 Q C 0.290 176.219 176.000 -0.118 0.000 1.002 227 Q CA 0.440 56.123 55.803 -0.200 0.000 0.888 227 Q CB 1.567 30.066 28.738 -0.397 0.000 1.222 227 Q HN 1.156 nan 8.270 nan 0.000 0.400 228 A N 5.147 127.893 122.820 -0.123 0.000 2.350 228 A HA 0.274 4.594 4.320 -0.000 0.000 0.293 228 A C 0.530 178.018 177.584 -0.160 0.000 1.231 228 A CA -0.140 51.843 52.037 -0.090 0.000 0.883 228 A CB -0.161 18.804 19.000 -0.059 0.000 1.133 228 A HN 0.817 nan 8.150 nan 0.000 0.533 229 L N 2.006 123.127 121.223 -0.169 0.000 2.667 229 L HA 0.102 4.442 4.340 -0.000 0.000 0.232 229 L C 1.395 178.252 176.870 -0.022 0.000 1.138 229 L CA 0.170 54.920 54.840 -0.150 0.000 0.921 229 L CB 0.097 41.975 42.059 -0.302 0.000 1.180 229 L HN 0.850 nan 8.230 nan 0.000 0.487 230 D N 0.835 121.211 120.400 -0.040 0.000 2.277 230 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 230 D C 0.941 177.194 176.300 -0.077 0.000 0.962 230 D CA 0.618 54.603 54.000 -0.024 0.000 0.865 230 D CB 0.449 41.249 40.800 -0.000 0.000 0.939 230 D HN 0.151 nan 8.370 nan 0.000 0.510 231 A N 1.093 123.846 122.820 -0.113 0.000 3.297 231 A HA 0.455 4.775 4.320 -0.000 0.000 0.304 231 A C -0.066 177.402 177.584 -0.193 0.000 0.963 231 A CA -0.656 51.313 52.037 -0.113 0.000 0.935 231 A CB -0.323 18.643 19.000 -0.056 0.000 1.093 231 A HN 0.131 nan 8.150 nan 0.000 0.480 232 L N -0.033 120.937 121.223 -0.421 0.000 2.436 232 L HA 0.424 4.764 4.340 -0.000 0.000 0.265 232 L C 0.415 177.002 176.870 -0.471 0.000 1.168 232 L CA -0.208 54.255 54.840 -0.629 0.000 0.815 232 L CB 0.762 42.017 42.059 -1.339 0.000 1.109 232 L HN 0.557 nan 8.230 nan 0.000 0.462 233 Q N 0.476 120.137 119.800 -0.232 0.000 2.375 233 Q HA 0.246 4.585 4.340 -0.000 0.000 0.271 233 Q C -1.054 175.069 176.000 0.207 0.000 1.074 233 Q CA -0.700 55.154 55.803 0.085 0.000 0.808 233 Q CB 2.462 31.247 28.738 0.077 0.000 1.327 233 Q HN 0.542 nan 8.270 nan 0.000 0.441 234 E N 0.991 121.438 120.200 0.413 0.000 2.360 234 E HA 0.575 4.924 4.350 -0.000 0.000 0.269 234 E C -0.950 175.771 176.600 0.202 0.000 1.022 234 E CA -0.418 56.216 56.400 0.390 0.000 0.887 234 E CB 0.962 30.848 29.700 0.310 0.000 0.990 234 E HN 0.469 nan 8.360 nan 0.000 0.426 235 A N 2.560 125.482 122.820 0.170 0.000 2.593 235 A HA 0.634 4.954 4.320 -0.000 0.000 0.290 235 A C -0.906 176.725 177.584 0.078 0.000 1.126 235 A CA -0.549 51.548 52.037 0.100 0.000 0.695 235 A CB 1.848 20.890 19.000 0.071 0.000 1.290 235 A HN 0.785 nan 8.150 nan 0.000 0.414 236 S N -1.128 114.601 115.700 0.047 0.000 2.600 236 S HA 0.682 5.151 4.470 -0.000 0.000 0.300 236 S C 0.788 175.395 174.600 0.012 0.000 1.087 236 S CA 0.155 58.376 58.200 0.034 0.000 0.965 236 S CB 1.295 64.514 63.200 0.032 0.000 1.089 236 S HN 2.738 nan 8.310 nan 0.000 0.496 237 G N 0.065 108.868 108.800 0.005 0.000 2.175 237 G HA2 -0.079 3.880 3.960 -0.000 0.000 0.265 237 G HA3 -0.079 3.880 3.960 -0.000 0.000 0.265 237 G C 0.408 175.287 174.900 -0.034 0.000 0.979 237 G CA 0.122 45.219 45.100 -0.005 0.000 0.663 237 G HN 1.659 nan 8.290 nan 0.000 0.533 238 A N -0.008 122.767 122.820 -0.074 0.000 2.450 238 A HA 0.786 5.106 4.320 -0.000 0.000 0.255 238 A C 1.769 179.214 177.584 -0.232 0.000 1.096 238 A CA 0.889 52.805 52.037 -0.201 0.000 0.778 238 A CB 0.458 19.264 19.000 -0.324 0.000 1.031 238 A HN 1.819 nan 8.150 nan 0.000 0.494 239 A N 2.098 124.805 122.820 -0.187 0.000 2.104 239 A HA -0.183 4.137 4.320 -0.000 0.000 0.223 239 A C 1.235 178.835 177.584 0.028 0.000 1.164 239 A CA 1.975 53.984 52.037 -0.046 0.000 0.659 239 A CB -0.803 18.235 19.000 0.063 0.000 0.808 239 A HN 1.079 nan 8.150 nan 0.000 0.465 240 H N -3.409 115.747 119.070 0.144 0.000 2.549 240 H HA 0.365 4.920 4.556 -0.000 0.000 0.253 240 H C 1.168 176.700 175.328 0.340 0.000 1.170 240 H CA 0.316 56.524 56.048 0.268 0.000 0.943 240 H CB -0.434 29.392 29.762 0.106 0.000 1.849 240 H HN 0.405 nan 8.280 nan 0.000 0.603 241 Q N 2.288 122.140 119.800 0.086 0.000 2.096 241 Q HA -0.074 4.265 4.340 -0.000 0.000 0.208 241 Q C -0.805 175.335 176.000 0.233 0.000 0.993 241 Q CA 2.086 57.963 55.803 0.124 0.000 0.862 241 Q CB -0.727 28.053 28.738 0.069 0.000 0.915 241 Q HN 0.353 nan 8.270 nan 0.000 0.416 242 P HA -0.204 nan 4.420 nan 0.000 0.217 242 P C 0.381 177.772 177.300 0.152 0.000 1.158 242 P CA 1.942 65.134 63.100 0.154 0.000 0.887 242 P CB -0.350 31.373 31.700 0.038 0.000 0.792 243 W N -0.814 120.589 121.300 0.172 0.000 2.355 243 W HA -0.099 4.560 4.660 -0.000 0.000 0.309 243 W C 2.373 179.159 176.519 0.444 0.000 1.206 243 W CA 0.665 58.145 57.345 0.225 0.000 1.284 243 W CB -1.280 28.202 29.460 0.036 0.000 1.145 243 W HN -0.102 nan 8.180 nan 0.000 0.502 244 I N 0.134 121.048 120.570 0.572 0.000 2.163 244 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 244 I C 1.955 178.399 176.117 0.546 0.000 1.085 244 I CA 1.564 63.178 61.300 0.524 0.000 1.347 244 I CB -0.659 37.559 38.000 0.362 0.000 1.044 244 I HN -0.082 nan 8.210 nan 0.000 0.408 245 D N 1.132 121.746 120.400 0.357 0.000 2.117 245 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 245 D C 2.252 178.679 176.300 0.212 0.000 0.987 245 D CA 1.616 55.759 54.000 0.238 0.000 0.829 245 D CB -0.268 40.629 40.800 0.162 0.000 0.961 245 D HN 0.354 nan 8.370 nan 0.000 0.460 246 A N 0.273 123.243 122.820 0.250 0.000 1.898 246 A HA -0.135 4.184 4.320 -0.000 0.000 0.216 246 A C 2.122 179.839 177.584 0.222 0.000 1.181 246 A CA 1.438 53.598 52.037 0.206 0.000 0.620 246 A CB -1.174 17.957 19.000 0.218 0.000 0.819 246 A HN 0.424 nan 8.150 nan 0.000 0.442 247 W N 1.059 122.427 121.300 0.112 0.000 2.329 247 W HA -0.252 4.407 4.660 -0.000 0.000 0.324 247 W C 2.189 178.714 176.519 0.009 0.000 1.222 247 W CA 2.398 59.740 57.345 -0.006 0.000 1.270 247 W CB -0.430 29.024 29.460 -0.009 0.000 1.167 247 W HN 0.261 nan 8.180 nan 0.000 0.467 248 K N 0.303 120.612 120.400 -0.150 0.000 2.089 248 K HA -0.262 4.058 4.320 -0.000 0.000 0.210 248 K C 2.113 178.556 176.600 -0.262 0.000 1.048 248 K CA 2.296 58.316 56.287 -0.444 0.000 0.926 248 K CB -0.667 31.757 32.500 -0.127 0.000 0.714 248 K HN 0.241 nan 8.250 nan 0.000 0.448 249 A N 1.343 124.103 122.820 -0.099 0.000 1.855 249 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 249 A C 2.080 179.611 177.584 -0.088 0.000 1.191 249 A CA 1.890 53.887 52.037 -0.068 0.000 0.613 249 A CB -0.583 18.412 19.000 -0.009 0.000 0.829 249 A HN 0.438 nan 8.150 nan 0.000 0.442 250 K N -0.221 120.133 120.400 -0.077 0.000 2.152 250 K HA -0.167 4.152 4.320 -0.000 0.000 0.206 250 K C 2.117 178.638 176.600 -0.131 0.000 1.048 250 K CA 1.778 58.019 56.287 -0.077 0.000 0.933 250 K CB -0.138 32.338 32.500 -0.041 0.000 0.721 250 K HN 0.434 nan 8.250 nan 0.000 0.447 251 K N -0.215 120.043 120.400 -0.236 0.000 2.155 251 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 251 K C 1.617 178.094 176.600 -0.205 0.000 1.052 251 K CA 0.968 57.084 56.287 -0.284 0.000 0.948 251 K CB -0.021 32.133 32.500 -0.576 0.000 0.728 251 K HN 0.212 nan 8.250 nan 0.000 0.448 252 A N 1.139 123.849 122.820 -0.184 0.000 2.239 252 A HA 0.092 4.412 4.320 -0.000 0.000 0.209 252 A C 0.635 178.171 177.584 -0.080 0.000 1.171 252 A CA 0.178 52.141 52.037 -0.123 0.000 0.768 252 A CB -0.333 18.602 19.000 -0.107 0.000 0.790 252 A HN 0.181 nan 8.150 nan 0.000 0.478 253 L N 0.223 121.401 121.223 -0.075 0.000 2.380 253 L HA 0.198 4.537 4.340 -0.000 0.000 0.273 253 L C 1.644 178.490 176.870 -0.040 0.000 1.138 253 L CA 0.093 54.903 54.840 -0.050 0.000 0.832 253 L CB 1.099 43.130 42.059 -0.046 0.000 1.124 253 L HN 0.424 nan 8.230 nan 0.000 0.454 254 T N -1.611 112.927 114.554 -0.026 0.000 3.018 254 T HA 0.390 4.740 4.350 -0.000 0.000 0.246 254 T C 0.889 175.577 174.700 -0.019 0.000 1.026 254 T CA 0.250 62.341 62.100 -0.015 0.000 1.081 254 T CB 0.460 69.333 68.868 0.009 0.000 0.970 254 T HN 0.957 nan 8.240 nan 0.000 0.475 255 G N 1.164 109.944 108.800 -0.035 0.000 2.796 255 G HA2 0.221 4.181 3.960 -0.000 0.000 0.571 255 G HA3 0.221 4.181 3.960 -0.000 0.000 0.571 255 G C 0.242 175.054 174.900 -0.145 0.000 1.370 255 G CA -0.434 44.633 45.100 -0.055 0.000 0.856 255 G HN 1.138 nan 8.290 nan 0.000 0.538 256 A N -0.411 122.252 122.820 -0.261 0.000 2.728 256 A HA 0.534 4.854 4.320 -0.000 0.000 0.258 256 A C 1.186 178.571 177.584 -0.331 0.000 1.454 256 A CA 1.089 52.720 52.037 -0.676 0.000 1.146 256 A CB -0.227 18.316 19.000 -0.761 0.000 0.985 256 A HN 0.524 nan 8.150 nan 0.000 0.603 257 E N 0.071 120.231 120.200 -0.066 0.000 2.526 257 E HA 0.035 4.385 4.350 -0.000 0.000 0.208 257 E C 0.672 177.363 176.600 0.151 0.000 0.997 257 E CA 0.481 56.918 56.400 0.062 0.000 0.961 257 E CB 0.228 29.945 29.700 0.028 0.000 1.030 257 E HN 0.710 nan 8.360 nan 0.000 0.483 258 T N -1.629 113.076 114.554 0.252 0.000 2.766 258 T HA 0.347 4.697 4.350 -0.000 0.000 0.295 258 T C 1.639 176.456 174.700 0.195 0.000 1.024 258 T CA 0.129 62.358 62.100 0.214 0.000 1.018 258 T CB 1.306 70.308 68.868 0.224 0.000 1.002 258 T HN -0.014 nan 8.240 nan 0.000 0.532 259 A N 1.001 123.867 122.820 0.076 0.000 1.923 259 A HA -0.312 4.008 4.320 -0.000 0.000 0.222 259 A C 2.129 179.685 177.584 -0.047 0.000 1.258 259 A CA 2.621 54.664 52.037 0.010 0.000 0.670 259 A CB -1.439 17.547 19.000 -0.022 0.000 0.834 259 A HN 0.969 nan 8.150 nan 0.000 0.470 260 E N -1.202 118.901 120.200 -0.163 0.000 2.204 260 E HA -0.115 4.234 4.350 -0.000 0.000 0.195 260 E C 1.206 177.522 176.600 -0.474 0.000 0.990 260 E CA 1.373 57.526 56.400 -0.411 0.000 0.821 260 E CB -0.291 28.979 29.700 -0.716 0.000 0.750 260 E HN 0.787 nan 8.360 nan 0.000 0.477 261 F N -0.036 119.914 119.950 0.001 0.000 2.695 261 F HA 0.264 4.791 4.527 -0.000 0.000 0.303 261 F C 0.627 176.438 175.800 0.018 0.000 1.091 261 F CA -0.150 57.855 58.000 0.009 0.000 1.300 261 F CB 0.356 39.361 39.000 0.008 0.000 1.071 261 F HN -0.305 nan 8.300 nan 0.000 0.578 262 R N 0.494 121.073 120.500 0.132 0.000 2.532 262 R HA 0.291 4.631 4.340 -0.000 0.000 0.295 262 R C -0.257 176.080 176.300 0.062 0.000 0.968 262 R CA -0.896 55.261 56.100 0.096 0.000 0.916 262 R CB 0.974 31.317 30.300 0.072 0.000 1.124 262 R HN -0.059 nan 8.270 nan 0.000 0.463 263 N N 1.661 120.408 118.700 0.079 0.000 2.467 263 N HA 0.070 4.810 4.740 -0.000 0.000 0.262 263 N C -0.789 174.737 175.510 0.026 0.000 1.234 263 N CA 0.070 53.173 53.050 0.089 0.000 0.952 263 N CB 1.014 39.585 38.487 0.140 0.000 1.158 263 N HN 0.452 nan 8.380 nan 0.000 0.463 264 E N -0.440 119.750 120.200 -0.015 0.000 2.158 264 E HA 0.235 4.585 4.350 -0.000 0.000 0.271 264 E C -0.091 176.407 176.600 -0.171 0.000 0.911 264 E CA -0.435 55.904 56.400 -0.101 0.000 0.767 264 E CB 1.032 30.644 29.700 -0.146 0.000 1.120 264 E HN 0.534 nan 8.360 nan 0.000 0.405 265 T N -0.873 113.600 114.554 -0.135 0.000 3.215 265 T HA 0.466 4.816 4.350 -0.000 0.000 0.271 265 T C 0.655 175.257 174.700 -0.164 0.000 1.012 265 T CA -0.448 61.568 62.100 -0.140 0.000 0.899 265 T CB 0.372 69.201 68.868 -0.064 0.000 1.089 265 T HN 0.389 nan 8.240 nan 0.000 0.552 266 A N 1.227 123.925 122.820 -0.204 0.000 2.372 266 A HA 0.792 5.112 4.320 -0.000 0.000 0.271 266 A C 1.036 178.477 177.584 -0.239 0.000 1.470 266 A CA -0.215 51.708 52.037 -0.190 0.000 0.827 266 A CB -0.765 18.130 19.000 -0.175 0.000 1.405 266 A HN 0.570 nan 8.150 nan 0.000 0.536 267 G N -1.735 106.936 108.800 -0.216 0.000 2.539 267 G HA2 0.422 4.382 3.960 -0.000 0.000 0.258 267 G HA3 0.422 4.382 3.960 -0.000 0.000 0.258 267 G C 0.699 175.429 174.900 -0.282 0.000 1.202 267 G CA -0.334 44.629 45.100 -0.230 0.000 0.851 267 G HN 0.564 nan 8.290 nan 0.000 0.556 268 I N 1.381 121.793 120.570 -0.265 0.000 2.163 268 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 268 I C 3.017 178.984 176.117 -0.250 0.000 1.085 268 I CA 1.714 62.824 61.300 -0.316 0.000 1.347 268 I CB -0.108 37.712 38.000 -0.300 0.000 1.044 268 I HN 0.532 nan 8.210 nan 0.000 0.408 269 A N 0.479 123.224 122.820 -0.126 0.000 2.125 269 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 269 A C 2.262 179.787 177.584 -0.099 0.000 1.156 269 A CA 1.655 53.651 52.037 -0.069 0.000 0.671 269 A CB -0.966 18.034 19.000 -0.001 0.000 0.794 269 A HN 0.513 nan 8.150 nan 0.000 0.459 270 G N -0.926 107.781 108.800 -0.155 0.000 2.719 270 G HA2 0.151 4.111 3.960 -0.000 0.000 0.211 270 G HA3 0.151 4.111 3.960 -0.000 0.000 0.211 270 G C 0.696 175.474 174.900 -0.202 0.000 1.140 270 G CA -0.100 44.911 45.100 -0.149 0.000 0.790 270 G HN 0.422 nan 8.290 nan 0.000 0.529 271 K N 1.227 121.419 120.400 -0.346 0.000 2.469 271 K HA 0.207 4.527 4.320 -0.000 0.000 0.274 271 K C 0.372 176.844 176.600 -0.213 0.000 0.983 271 K CA 0.164 56.169 56.287 -0.469 0.000 0.974 271 K CB 0.305 32.189 32.500 -1.027 0.000 0.913 271 K HN -0.052 nan 8.250 nan 0.000 0.493 272 T N 2.540 117.085 114.554 -0.015 0.000 2.708 272 T HA 0.183 4.533 4.350 -0.000 0.000 0.271 272 T C 1.163 175.952 174.700 0.148 0.000 0.985 272 T CA 1.329 63.483 62.100 0.090 0.000 1.229 272 T CB -0.373 68.528 68.868 0.056 0.000 0.934 272 T HN 0.802 nan 8.240 nan 0.000 0.522 273 G N 2.942 111.774 108.800 0.055 0.000 2.493 273 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.206 273 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.206 273 G C 1.078 176.018 174.900 0.066 0.000 1.109 273 G CA 0.002 45.145 45.100 0.071 0.000 0.689 273 G HN 0.583 nan 8.290 nan 0.000 0.516 274 V N 1.454 121.405 119.914 0.061 0.000 2.220 274 V HA -0.262 3.858 4.120 -0.000 0.000 0.250 274 V C 2.925 179.052 176.094 0.055 0.000 1.053 274 V CA 3.548 65.893 62.300 0.075 0.000 1.019 274 V CB -1.489 30.347 31.823 0.022 0.000 0.646 274 V HN 0.568 nan 8.190 nan 0.000 0.455 275 T N -0.897 113.669 114.554 0.021 0.000 2.720 275 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 275 T C 1.991 176.710 174.700 0.032 0.000 1.037 275 T CA 2.041 64.156 62.100 0.025 0.000 1.144 275 T CB -0.288 68.584 68.868 0.006 0.000 0.864 275 T HN 0.346 nan 8.240 nan 0.000 0.444 276 K N 0.681 121.097 120.400 0.026 0.000 2.148 276 K HA 0.040 4.360 4.320 -0.000 0.000 0.204 276 K C 1.937 178.558 176.600 0.035 0.000 1.050 276 K CA 0.613 56.915 56.287 0.025 0.000 0.942 276 K CB -0.438 32.072 32.500 0.018 0.000 0.724 276 K HN 0.218 nan 8.250 nan 0.000 0.446 277 L N -0.355 120.897 121.223 0.048 0.000 2.095 277 L HA -0.013 4.327 4.340 -0.000 0.000 0.204 277 L C 1.724 178.628 176.870 0.056 0.000 1.080 277 L CA 1.380 56.251 54.840 0.053 0.000 0.759 277 L CB -0.447 41.654 42.059 0.069 0.000 0.914 277 L HN -0.027 nan 8.230 nan 0.000 0.439 278 V N 0.087 120.044 119.914 0.072 0.000 2.343 278 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 278 V C 2.548 178.680 176.094 0.063 0.000 1.051 278 V CA 2.042 64.392 62.300 0.084 0.000 1.036 278 V CB -0.595 31.291 31.823 0.106 0.000 0.654 278 V HN 0.506 nan 8.190 nan 0.000 0.451 279 E N -0.373 119.856 120.200 0.048 0.000 2.077 279 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 279 E C 2.230 178.850 176.600 0.033 0.000 0.989 279 E CA 1.458 57.880 56.400 0.037 0.000 0.800 279 E CB -0.030 29.687 29.700 0.028 0.000 0.746 279 E HN 0.570 nan 8.360 nan 0.000 0.452 280 E N 0.385 120.604 120.200 0.031 0.000 2.051 280 E HA -0.053 4.296 4.350 -0.000 0.000 0.189 280 E C 1.593 178.208 176.600 0.027 0.000 0.979 280 E CA 1.271 57.687 56.400 0.026 0.000 0.803 280 E CB -0.011 29.703 29.700 0.023 0.000 0.761 280 E HN 0.199 nan 8.360 nan 0.000 0.451 281 A N -0.017 122.821 122.820 0.030 0.000 1.896 281 A HA 0.131 4.450 4.320 -0.000 0.000 0.213 281 A C 2.208 179.813 177.584 0.034 0.000 1.306 281 A CA 0.655 52.708 52.037 0.027 0.000 0.626 281 A CB -0.811 18.201 19.000 0.019 0.000 0.994 281 A HN 0.235 nan 8.150 nan 0.000 0.475 282 L N -0.886 120.364 121.223 0.045 0.000 2.027 282 L HA -0.117 4.223 4.340 -0.000 0.000 0.206 282 L C 2.391 179.303 176.870 0.070 0.000 1.074 282 L CA 0.859 55.739 54.840 0.067 0.000 0.745 282 L CB -0.391 41.733 42.059 0.108 0.000 0.898 282 L HN 0.289 nan 8.230 nan 0.000 0.433 283 L N -0.520 120.740 121.223 0.063 0.000 2.307 283 L HA 0.002 4.342 4.340 -0.000 0.000 0.211 283 L C 1.189 178.083 176.870 0.039 0.000 1.099 283 L CA 0.904 55.776 54.840 0.053 0.000 0.816 283 L CB -0.335 41.753 42.059 0.049 0.000 0.952 283 L HN 0.185 nan 8.230 nan 0.000 0.455 284 K N -0.726 119.695 120.400 0.035 0.000 3.020 284 K HA -0.226 4.094 4.320 -0.000 0.000 0.266 284 K C 0.027 176.641 176.600 0.023 0.000 1.067 284 K CA 0.525 56.828 56.287 0.027 0.000 0.780 284 K CB -1.437 31.079 32.500 0.026 0.000 1.220 284 K HN 0.115 nan 8.250 nan 0.000 0.483 285 K N 1.231 121.645 120.400 0.023 0.000 2.535 285 K HA 0.300 4.619 4.320 -0.000 0.000 0.250 285 K C -0.588 176.023 176.600 0.018 0.000 0.948 285 K CA -0.772 55.527 56.287 0.019 0.000 0.796 285 K CB 1.675 34.186 32.500 0.019 0.000 1.216 285 K HN -0.146 nan 8.250 nan 0.000 0.432 286 K N 1.919 122.328 120.400 0.014 0.000 2.143 286 K HA 0.202 4.522 4.320 -0.000 0.000 0.272 286 K C -0.852 175.754 176.600 0.011 0.000 1.001 286 K CA -0.013 56.282 56.287 0.013 0.000 0.915 286 K CB 0.540 33.047 32.500 0.010 0.000 1.047 286 K HN 0.624 nan 8.250 nan 0.000 0.458 287 D N 1.014 121.420 120.400 0.010 0.000 3.620 287 D HA -0.130 4.510 4.640 -0.000 0.000 0.237 287 D C -0.756 175.549 176.300 0.008 0.000 1.111 287 D CA 0.818 54.823 54.000 0.008 0.000 1.070 287 D CB -0.727 40.077 40.800 0.005 0.000 0.891 287 D HN 0.368 nan 8.370 nan 0.000 0.412 288 S N 0.812 116.518 115.700 0.009 0.000 2.759 288 S HA 0.507 4.977 4.470 -0.000 0.000 0.310 288 S C 0.253 174.857 174.600 0.006 0.000 1.123 288 S CA -0.986 57.220 58.200 0.010 0.000 0.959 288 S CB 2.147 65.356 63.200 0.015 0.000 1.172 288 S HN 0.222 nan 8.310 nan 0.000 0.539 289 E N 0.462 120.665 120.200 0.004 0.000 2.266 289 E HA 0.419 4.768 4.350 -0.000 0.000 0.277 289 E C 0.643 177.243 176.600 -0.001 0.000 1.018 289 E CA -0.410 55.990 56.400 0.000 0.000 0.840 289 E CB 1.043 30.741 29.700 -0.002 0.000 1.082 289 E HN 0.656 nan 8.360 nan 0.000 0.395 290 A N 2.567 125.385 122.820 -0.003 0.000 2.032 290 A HA -0.237 4.083 4.320 -0.000 0.000 0.221 290 A C 2.123 179.697 177.584 -0.017 0.000 1.165 290 A CA 2.175 54.210 52.037 -0.003 0.000 0.645 290 A CB -0.614 18.386 19.000 0.000 0.000 0.807 290 A HN 0.639 nan 8.150 nan 0.000 0.453 291 S N 0.906 116.591 115.700 -0.025 0.000 2.355 291 S HA -0.215 4.255 4.470 -0.000 0.000 0.222 291 S C 1.767 176.341 174.600 -0.042 0.000 1.031 291 S CA 1.211 59.383 58.200 -0.048 0.000 0.993 291 S CB -0.674 62.504 63.200 -0.037 0.000 0.859 291 S HN 0.850 nan 8.310 nan 0.000 0.453 292 E N 1.184 121.373 120.200 -0.018 0.000 2.274 292 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 292 E C 1.838 178.444 176.600 0.011 0.000 0.996 292 E CA 0.620 57.017 56.400 -0.005 0.000 0.840 292 E CB -0.388 29.314 29.700 0.004 0.000 0.772 292 E HN 0.462 nan 8.360 nan 0.000 0.491 293 I N 1.752 122.329 120.570 0.012 0.000 2.163 293 I HA -0.224 3.946 4.170 -0.000 0.000 0.240 293 I C 2.680 178.812 176.117 0.024 0.000 1.081 293 I CA 1.096 62.416 61.300 0.033 0.000 1.353 293 I CB -1.513 36.503 38.000 0.027 0.000 1.054 293 I HN 0.219 nan 8.210 nan 0.000 0.407 294 Q N 1.155 120.936 119.800 -0.032 0.000 2.197 294 Q HA -0.202 4.138 4.340 -0.000 0.000 0.207 294 Q C 2.061 177.999 176.000 -0.103 0.000 0.984 294 Q CA 2.297 58.022 55.803 -0.129 0.000 0.869 294 Q CB -0.355 28.219 28.738 -0.273 0.000 0.906 294 Q HN 0.478 nan 8.270 nan 0.000 0.426 295 T N 0.469 114.987 114.554 -0.061 0.000 2.732 295 T HA -0.121 4.228 4.350 -0.000 0.000 0.261 295 T C 1.631 176.318 174.700 -0.021 0.000 1.040 295 T CA 1.394 63.466 62.100 -0.047 0.000 1.145 295 T CB -0.193 68.653 68.868 -0.036 0.000 0.866 295 T HN 0.299 nan 8.240 nan 0.000 0.427 296 E N 1.059 121.278 120.200 0.031 0.000 2.085 296 E HA -0.077 4.272 4.350 -0.000 0.000 0.194 296 E C 2.052 178.732 176.600 0.133 0.000 0.994 296 E CA 1.042 57.495 56.400 0.088 0.000 0.801 296 E CB -0.526 29.285 29.700 0.185 0.000 0.743 296 E HN 0.422 nan 8.360 nan 0.000 0.453 297 L N 0.100 121.451 121.223 0.212 0.000 2.083 297 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 297 L C 2.566 179.619 176.870 0.305 0.000 1.083 297 L CA 1.430 56.497 54.840 0.377 0.000 0.752 297 L CB -0.414 41.778 42.059 0.223 0.000 0.899 297 L HN 0.117 nan 8.230 nan 0.000 0.433 298 K N 0.681 121.142 120.400 0.103 0.000 2.209 298 K HA -0.178 4.142 4.320 -0.000 0.000 0.204 298 K C 2.019 178.583 176.600 -0.060 0.000 1.048 298 K CA 1.169 57.488 56.287 0.054 0.000 0.940 298 K CB 0.132 32.630 32.500 -0.003 0.000 0.729 298 K HN 0.237 nan 8.250 nan 0.000 0.451 299 K N -0.854 119.390 120.400 -0.260 0.000 2.148 299 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 299 K C 1.550 177.757 176.600 -0.655 0.000 1.050 299 K CA 1.503 57.461 56.287 -0.549 0.000 0.942 299 K CB 0.006 31.939 32.500 -0.944 0.000 0.724 299 K HN 0.304 nan 8.250 nan 0.000 0.446 300 Y N -1.884 118.430 120.300 0.022 0.000 2.539 300 Y HA 0.101 4.651 4.550 -0.000 0.000 0.284 300 Y C 1.690 177.394 175.900 -0.326 0.000 1.134 300 Y CA -0.073 57.917 58.100 -0.183 0.000 1.251 300 Y CB 0.146 38.430 38.460 -0.294 0.000 1.260 300 Y HN -0.126 nan 8.280 nan 0.000 0.528 301 F N -0.347 119.675 119.950 0.119 0.000 2.569 301 F HA 0.074 4.601 4.527 -0.000 0.000 0.295 301 F C 1.083 176.909 175.800 0.043 0.000 1.115 301 F CA 0.697 58.739 58.000 0.071 0.000 1.450 301 F CB 0.029 39.094 39.000 0.109 0.000 1.107 301 F HN -0.215 nan 8.300 nan 0.000 0.563 302 S N -0.142 115.660 115.700 0.170 0.000 3.696 302 S HA 0.079 4.548 4.470 -0.000 0.000 0.302 302 S C 0.265 174.948 174.600 0.139 0.000 1.182 302 S CA 0.297 58.559 58.200 0.104 0.000 0.857 302 S CB -1.710 61.533 63.200 0.071 0.000 0.960 302 S HN 0.952 nan 8.310 nan 0.000 0.559 303 G N 0.401 109.321 108.800 0.199 0.000 2.356 303 G HA2 0.453 4.413 3.960 -0.000 0.000 0.266 303 G HA3 0.453 4.413 3.960 -0.000 0.000 0.266 303 G C -0.752 174.328 174.900 0.299 0.000 1.312 303 G CA 0.139 45.380 45.100 0.236 0.000 0.922 303 G HN 1.015 nan 8.290 nan 0.000 0.480 304 H N -0.620 118.468 119.070 0.029 0.000 3.334 304 H HA 0.365 4.921 4.556 -0.000 0.000 0.256 304 H C -0.702 174.595 175.328 -0.053 0.000 1.162 304 H CA 0.070 56.100 56.048 -0.032 0.000 1.030 304 H CB 0.192 29.939 29.762 -0.026 0.000 2.151 304 H HN 0.404 nan 8.280 nan 0.000 0.742 305 E N 0.934 120.980 120.200 -0.256 0.000 2.235 305 E HA 0.139 4.489 4.350 -0.000 0.000 0.265 305 E C 0.500 177.044 176.600 -0.094 0.000 0.940 305 E CA -0.836 55.412 56.400 -0.253 0.000 0.819 305 E CB 2.137 31.681 29.700 -0.259 0.000 1.206 305 E HN 0.105 nan 8.360 nan 0.000 0.409 306 N N 1.010 119.652 118.700 -0.097 0.000 2.187 306 N HA -0.255 4.485 4.740 -0.000 0.000 0.194 306 N C 1.010 176.560 175.510 0.066 0.000 1.002 306 N CA 1.754 54.784 53.050 -0.034 0.000 0.882 306 N CB 0.167 38.609 38.487 -0.076 0.000 1.003 306 N HN 0.335 nan 8.380 nan 0.000 0.443 307 E N -0.505 119.719 120.200 0.041 0.000 2.204 307 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 307 E C 1.799 178.461 176.600 0.103 0.000 0.990 307 E CA 0.873 57.311 56.400 0.064 0.000 0.821 307 E CB -0.040 29.680 29.700 0.033 0.000 0.750 307 E HN 0.497 nan 8.360 nan 0.000 0.477 308 Q N -1.129 118.750 119.800 0.131 0.000 2.212 308 Q HA 0.004 4.343 4.340 -0.000 0.000 0.199 308 Q C 1.562 177.737 176.000 0.292 0.000 0.950 308 Q CA 0.581 56.499 55.803 0.192 0.000 0.863 308 Q CB -0.284 28.593 28.738 0.232 0.000 0.944 308 Q HN 0.389 nan 8.270 nan 0.000 0.465 309 W N 1.102 122.452 121.300 0.085 0.000 2.358 309 W HA -0.172 4.488 4.660 -0.000 0.000 0.303 309 W C 1.062 177.646 176.519 0.108 0.000 1.208 309 W CA 2.011 59.420 57.345 0.108 0.000 1.274 309 W CB -0.149 29.280 29.460 -0.051 0.000 1.138 309 W HN 0.157 nan 8.180 nan 0.000 0.515 310 T N 0.882 115.615 114.554 0.298 0.000 2.821 310 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 310 T C 2.058 176.801 174.700 0.072 0.000 1.046 310 T CA 1.787 63.996 62.100 0.183 0.000 1.139 310 T CB -0.705 68.249 68.868 0.143 0.000 0.871 310 T HN 0.182 nan 8.240 nan 0.000 0.454 311 A N 1.652 124.512 122.820 0.067 0.000 1.933 311 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 311 A C 2.270 179.821 177.584 -0.054 0.000 1.175 311 A CA 0.993 53.040 52.037 0.017 0.000 0.628 311 A CB -0.658 18.365 19.000 0.038 0.000 0.814 311 A HN 0.371 nan 8.150 nan 0.000 0.444 312 I N 0.272 120.791 120.570 -0.085 0.000 2.179 312 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 312 I C 2.312 178.257 176.117 -0.287 0.000 1.088 312 I CA 1.591 62.749 61.300 -0.237 0.000 1.357 312 I CB -1.501 36.326 38.000 -0.288 0.000 1.051 312 I HN 0.484 nan 8.210 nan 0.000 0.409 313 E N 0.404 120.490 120.200 -0.190 0.000 2.219 313 E HA -0.278 4.072 4.350 -0.000 0.000 0.198 313 E C 2.106 178.638 176.600 -0.113 0.000 0.998 313 E CA 1.085 57.408 56.400 -0.128 0.000 0.818 313 E CB -0.102 29.607 29.700 0.015 0.000 0.741 313 E HN 0.433 nan 8.360 nan 0.000 0.477 314 K N 0.752 121.096 120.400 -0.093 0.000 2.116 314 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 314 K C 2.115 178.659 176.600 -0.093 0.000 1.052 314 K CA 0.382 56.631 56.287 -0.064 0.000 0.952 314 K CB 0.149 32.630 32.500 -0.032 0.000 0.729 314 K HN 0.051 nan 8.250 nan 0.000 0.446 315 L N 0.791 121.913 121.223 -0.169 0.000 2.005 315 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 315 L C 2.350 179.066 176.870 -0.257 0.000 1.072 315 L CA 1.084 55.809 54.840 -0.191 0.000 0.744 315 L CB -0.429 41.447 42.059 -0.305 0.000 0.895 315 L HN 0.180 nan 8.230 nan 0.000 0.433 316 I N -0.389 119.864 120.570 -0.528 0.000 2.113 316 I HA -0.372 3.798 4.170 -0.000 0.000 0.242 316 I C 2.672 178.741 176.117 -0.079 0.000 1.064 316 I CA 1.636 62.725 61.300 -0.353 0.000 1.320 316 I CB -0.381 37.416 38.000 -0.338 0.000 1.028 316 I HN 0.214 nan 8.210 nan 0.000 0.406 317 S N 0.107 115.759 115.700 -0.080 0.000 2.368 317 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 317 S C 1.841 176.439 174.600 -0.003 0.000 1.030 317 S CA 1.172 59.353 58.200 -0.031 0.000 0.999 317 S CB -0.240 62.941 63.200 -0.031 0.000 0.844 317 S HN 0.415 nan 8.310 nan 0.000 0.459 318 E N 1.027 121.228 120.200 0.001 0.000 2.208 318 E HA -0.012 4.337 4.350 -0.000 0.000 0.193 318 E C 0.989 177.614 176.600 0.042 0.000 0.988 318 E CA 0.235 56.647 56.400 0.020 0.000 0.828 318 E CB -0.414 29.297 29.700 0.019 0.000 0.763 318 E HN 0.443 nan 8.360 nan 0.000 0.478 319 Q N 2.201 122.050 119.800 0.083 0.000 2.264 319 Q HA -0.010 4.330 4.340 -0.000 0.000 0.296 319 Q C -2.506 173.516 176.000 0.036 0.000 1.103 319 Q CA -0.915 54.946 55.803 0.096 0.000 0.967 319 Q CB 0.676 29.555 28.738 0.236 0.000 1.090 319 Q HN -0.117 nan 8.270 nan 0.000 0.379 320 P HA 0.231 nan 4.420 nan 0.000 0.296 320 P C -1.146 176.161 177.300 0.012 0.000 1.301 320 P CA -0.777 62.331 63.100 0.012 0.000 0.862 320 P CB 1.417 33.126 31.700 0.014 0.000 1.046 321 V N 0.487 120.426 119.914 0.043 0.000 3.262 321 V HA 0.821 4.941 4.120 -0.000 0.000 0.313 321 V C 0.192 176.341 176.094 0.091 0.000 1.070 321 V CA -1.127 61.246 62.300 0.122 0.000 1.049 321 V CB 0.534 32.458 31.823 0.170 0.000 1.157 321 V HN 0.647 nan 8.190 nan 0.000 0.454 322 A N 0.979 123.863 122.820 0.108 0.000 2.498 322 A HA 0.234 4.554 4.320 -0.000 0.000 0.239 322 A C 1.019 178.575 177.584 -0.047 0.000 1.068 322 A CA 0.515 52.555 52.037 0.006 0.000 0.766 322 A CB 0.121 19.068 19.000 -0.088 0.000 1.003 322 A HN 1.080 nan 8.150 nan 0.000 0.497 323 Q N 1.664 121.445 119.800 -0.032 0.000 2.124 323 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 323 Q C 1.938 177.895 176.000 -0.071 0.000 0.977 323 Q CA 2.300 58.080 55.803 -0.039 0.000 0.850 323 Q CB -0.299 28.425 28.738 -0.023 0.000 0.901 323 Q HN 0.977 nan 8.270 nan 0.000 0.429 324 N N -0.586 118.058 118.700 -0.093 0.000 2.334 324 N HA -0.192 4.547 4.740 -0.000 0.000 0.187 324 N C 1.023 176.421 175.510 -0.186 0.000 1.016 324 N CA 1.129 54.106 53.050 -0.121 0.000 0.879 324 N CB -0.021 38.397 38.487 -0.115 0.000 0.965 324 N HN 0.245 nan 8.380 nan 0.000 0.438 325 L N 0.880 121.957 121.223 -0.242 0.000 2.202 325 L HA 0.114 4.454 4.340 -0.000 0.000 0.205 325 L C 0.948 177.740 176.870 -0.130 0.000 1.083 325 L CA 0.768 55.453 54.840 -0.257 0.000 0.790 325 L CB -0.379 41.475 42.059 -0.341 0.000 0.942 325 L HN 0.209 nan 8.230 nan 0.000 0.452 326 V N -2.186 117.677 119.914 -0.086 0.000 2.315 326 V HA 0.836 4.956 4.120 -0.000 0.000 0.265 326 V C 0.549 176.620 176.094 -0.038 0.000 1.019 326 V CA -0.489 61.781 62.300 -0.050 0.000 0.824 326 V CB -0.156 31.649 31.823 -0.030 0.000 1.072 326 V HN 0.447 nan 8.190 nan 0.000 0.448 327 G N 4.882 113.658 108.800 -0.040 0.000 2.575 327 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.267 327 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.267 327 G C -0.063 174.823 174.900 -0.024 0.000 1.264 327 G CA 0.825 45.908 45.100 -0.029 0.000 0.935 327 G HN 1.187 nan 8.290 nan 0.000 0.568 328 D N 0.295 120.685 120.400 -0.018 0.000 2.252 328 D HA 0.157 4.796 4.640 -0.000 0.000 0.289 328 D C 1.392 177.685 176.300 -0.012 0.000 1.161 328 D CA 0.131 54.123 54.000 -0.014 0.000 1.060 328 D CB -0.455 40.338 40.800 -0.011 0.000 1.143 328 D HN 0.766 nan 8.370 nan 0.000 0.519 329 N N 0.900 119.595 118.700 -0.009 0.000 2.850 329 N HA -0.109 4.631 4.740 -0.000 0.000 0.324 329 N C -0.436 175.070 175.510 -0.006 0.000 1.182 329 N CA 0.287 53.333 53.050 -0.006 0.000 1.177 329 N CB -0.300 38.184 38.487 -0.005 0.000 1.424 329 N HN 0.320 nan 8.380 nan 0.000 0.536 330 Q N 0.443 120.238 119.800 -0.008 0.000 2.297 330 Q HA 0.474 4.814 4.340 -0.000 0.000 0.269 330 Q C -2.475 173.521 176.000 -0.006 0.000 1.051 330 Q CA -1.950 53.848 55.803 -0.008 0.000 0.869 330 Q CB 1.255 29.986 28.738 -0.012 0.000 1.346 330 Q HN 0.184 nan 8.270 nan 0.000 0.457 331 P HA 0.013 nan 4.420 nan 0.000 0.264 331 P C 0.264 177.564 177.300 -0.001 0.000 1.229 331 P CA 0.528 63.627 63.100 -0.002 0.000 0.780 331 P CB 0.387 32.086 31.700 -0.002 0.000 0.808 332 T N 0.045 114.601 114.554 0.002 0.000 3.044 332 T HA 0.131 4.481 4.350 -0.000 0.000 0.250 332 T C 0.620 175.327 174.700 0.012 0.000 1.081 332 T CA 0.036 62.139 62.100 0.006 0.000 1.040 332 T CB 0.007 68.878 68.868 0.006 0.000 0.962 332 T HN 0.144 nan 8.240 nan 0.000 0.506 333 K N 1.081 121.487 120.400 0.010 0.000 2.270 333 K HA 0.386 4.706 4.320 -0.000 0.000 0.276 333 K C 0.869 177.476 176.600 0.012 0.000 1.023 333 K CA -0.361 55.934 56.287 0.013 0.000 0.955 333 K CB 1.037 33.543 32.500 0.010 0.000 0.975 333 K HN 0.062 nan 8.250 nan 0.000 0.471 334 L N 1.735 122.967 121.223 0.015 0.000 2.083 334 L HA -0.154 4.185 4.340 -0.000 0.000 0.209 334 L C 2.193 179.062 176.870 -0.002 0.000 1.083 334 L CA 1.512 56.359 54.840 0.011 0.000 0.752 334 L CB -0.461 41.608 42.059 0.017 0.000 0.899 334 L HN 0.977 nan 8.230 nan 0.000 0.433 335 G N -0.455 108.342 108.800 -0.005 0.000 2.470 335 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 335 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 335 G C 1.165 176.059 174.900 -0.009 0.000 1.121 335 G CA 0.342 45.434 45.100 -0.013 0.000 0.766 335 G HN 0.466 nan 8.290 nan 0.000 0.553 336 E N -0.444 119.754 120.200 -0.004 0.000 2.451 336 E HA 0.303 4.653 4.350 -0.000 0.000 0.194 336 E C -0.384 176.214 176.600 -0.003 0.000 1.027 336 E CA -0.213 56.186 56.400 -0.003 0.000 0.914 336 E CB 0.388 30.088 29.700 -0.000 0.000 1.054 336 E HN 0.285 nan 8.360 nan 0.000 0.461 337 L N 2.146 123.367 121.223 -0.003 0.000 2.376 337 L HA 0.406 4.746 4.340 -0.000 0.000 0.275 337 L C -0.140 176.726 176.870 -0.006 0.000 0.987 337 L CA -0.705 54.134 54.840 -0.002 0.000 0.828 337 L CB 1.578 43.640 42.059 0.005 0.000 1.249 337 L HN 0.087 nan 8.230 nan 0.000 0.409 338 E N 2.360 122.556 120.200 -0.007 0.000 2.359 338 E HA 0.824 5.174 4.350 -0.000 0.000 0.266 338 E C -0.469 176.127 176.600 -0.006 0.000 0.920 338 E CA -1.015 55.379 56.400 -0.010 0.000 0.788 338 E CB 2.849 32.541 29.700 -0.012 0.000 1.279 338 E HN 0.645 nan 8.360 nan 0.000 0.438 339 G N 1.675 110.471 108.800 -0.007 0.000 3.353 339 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.682 339 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.682 339 G C -0.034 174.867 174.900 0.001 0.000 1.192 339 G CA -0.121 44.977 45.100 -0.003 0.000 1.111 339 G HN 0.690 nan 8.290 nan 0.000 0.493 340 N N 0.669 119.370 118.700 0.002 0.000 2.069 340 N HA -0.281 4.458 4.740 -0.000 0.000 0.196 340 N C 2.786 178.303 175.510 0.011 0.000 1.024 340 N CA 1.954 55.009 53.050 0.008 0.000 0.869 340 N CB 0.016 38.508 38.487 0.009 0.000 1.035 340 N HN 0.865 nan 8.380 nan 0.000 0.434 341 A N 1.529 124.354 122.820 0.008 0.000 1.902 341 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 341 A C 2.121 179.712 177.584 0.011 0.000 1.181 341 A CA 1.523 53.566 52.037 0.009 0.000 0.623 341 A CB -0.513 18.490 19.000 0.005 0.000 0.818 341 A HN 0.268 nan 8.150 nan 0.000 0.443 342 K N -0.354 120.050 120.400 0.008 0.000 2.002 342 K HA -0.060 4.260 4.320 -0.000 0.000 0.209 342 K C 1.860 178.471 176.600 0.018 0.000 1.048 342 K CA 1.558 57.849 56.287 0.008 0.000 0.930 342 K CB -0.319 32.183 32.500 0.003 0.000 0.714 342 K HN 0.453 nan 8.250 nan 0.000 0.438 343 L N 0.352 121.588 121.223 0.022 0.000 2.156 343 L HA -0.108 4.231 4.340 -0.000 0.000 0.208 343 L C 2.297 179.196 176.870 0.049 0.000 1.095 343 L CA 1.099 55.961 54.840 0.037 0.000 0.770 343 L CB -0.390 41.683 42.059 0.025 0.000 0.914 343 L HN 0.259 nan 8.230 nan 0.000 0.439 344 T N -0.990 113.586 114.554 0.038 0.000 2.881 344 T HA -0.143 4.207 4.350 -0.000 0.000 0.270 344 T C 1.792 176.522 174.700 0.050 0.000 1.068 344 T CA 1.797 63.922 62.100 0.042 0.000 1.131 344 T CB -0.115 68.770 68.868 0.029 0.000 0.871 344 T HN 0.407 nan 8.240 nan 0.000 0.479 345 T N 1.221 115.803 114.554 0.045 0.000 3.010 345 T HA 0.255 4.605 4.350 -0.000 0.000 0.252 345 T C 1.978 176.718 174.700 0.068 0.000 1.047 345 T CA 0.203 62.330 62.100 0.045 0.000 1.140 345 T CB -0.072 68.809 68.868 0.023 0.000 0.885 345 T HN 0.299 nan 8.240 nan 0.000 0.464 346 I N 1.158 121.774 120.570 0.076 0.000 2.179 346 I HA -0.125 4.045 4.170 -0.000 0.000 0.242 346 I C 2.405 178.678 176.117 0.260 0.000 1.088 346 I CA 1.142 62.520 61.300 0.130 0.000 1.357 346 I CB -0.348 37.737 38.000 0.142 0.000 1.051 346 I HN 0.184 nan 8.210 nan 0.000 0.409 347 L N 0.631 121.978 121.223 0.206 0.000 2.042 347 L HA -0.251 4.088 4.340 -0.000 0.000 0.210 347 L C 2.693 179.666 176.870 0.172 0.000 1.076 347 L CA 1.787 56.751 54.840 0.205 0.000 0.749 347 L CB -0.372 41.758 42.059 0.119 0.000 0.893 347 L HN 0.272 nan 8.230 nan 0.000 0.432 348 A N -1.570 121.317 122.820 0.113 0.000 2.014 348 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 348 A C 2.023 179.637 177.584 0.051 0.000 1.163 348 A CA 0.990 53.069 52.037 0.070 0.000 0.652 348 A CB -0.688 18.340 19.000 0.047 0.000 0.808 348 A HN 0.581 nan 8.150 nan 0.000 0.449 349 Y N -0.842 119.402 120.300 -0.094 0.000 2.145 349 Y HA -0.253 4.297 4.550 -0.000 0.000 0.286 349 Y C 2.008 177.752 175.900 -0.261 0.000 1.145 349 Y CA 2.092 60.054 58.100 -0.230 0.000 1.148 349 Y CB -0.307 37.911 38.460 -0.402 0.000 0.981 349 Y HN 0.353 nan 8.280 nan 0.000 0.507 350 Y N 0.093 120.454 120.300 0.101 0.000 2.395 350 Y HA -0.023 4.527 4.550 -0.000 0.000 0.293 350 Y C 2.439 178.328 175.900 -0.018 0.000 1.123 350 Y CA 1.091 59.200 58.100 0.014 0.000 1.227 350 Y CB -0.372 38.141 38.460 0.088 0.000 1.012 350 Y HN 0.016 nan 8.280 nan 0.000 0.552 351 R N -1.157 119.415 120.500 0.120 0.000 2.115 351 R HA -0.175 4.165 4.340 -0.000 0.000 0.230 351 R C 1.999 178.304 176.300 0.007 0.000 1.111 351 R CA 1.460 57.600 56.100 0.067 0.000 0.976 351 R CB -0.289 30.040 30.300 0.048 0.000 0.870 351 R HN 0.280 nan 8.270 nan 0.000 0.445 352 M N 0.945 120.510 119.600 -0.058 0.000 2.156 352 M HA -0.089 4.391 4.480 -0.000 0.000 0.264 352 M C 1.776 178.006 176.300 -0.118 0.000 1.067 352 M CA 1.618 56.856 55.300 -0.104 0.000 1.131 352 M CB -0.084 32.420 32.600 -0.160 0.000 1.368 352 M HN -0.074 nan 8.290 nan 0.000 0.416 353 E N -0.790 119.300 120.200 -0.183 0.000 2.058 353 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 353 E C 1.986 178.604 176.600 0.030 0.000 0.997 353 E CA 2.004 58.332 56.400 -0.120 0.000 0.801 353 E CB -0.873 28.760 29.700 -0.112 0.000 0.746 353 E HN 0.476 nan 8.360 nan 0.000 0.450 354 T N 1.345 115.963 114.554 0.108 0.000 2.803 354 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 354 T C 1.880 176.701 174.700 0.202 0.000 1.052 354 T CA 1.372 63.599 62.100 0.212 0.000 1.136 354 T CB -0.184 68.844 68.868 0.268 0.000 0.864 354 T HN 0.294 nan 8.240 nan 0.000 0.467 355 A N 1.169 124.036 122.820 0.078 0.000 1.969 355 A HA 0.171 4.490 4.320 -0.000 0.000 0.218 355 A C 2.594 180.232 177.584 0.089 0.000 1.169 355 A CA 1.694 53.761 52.037 0.051 0.000 0.635 355 A CB -1.200 17.795 19.000 -0.008 0.000 0.810 355 A HN 0.508 nan 8.150 nan 0.000 0.445 356 G N -0.014 108.819 108.800 0.055 0.000 2.421 356 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 356 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 356 G C 1.639 176.566 174.900 0.046 0.000 1.171 356 G CA 1.144 46.262 45.100 0.029 0.000 0.775 356 G HN 0.565 nan 8.290 nan 0.000 0.543 357 K N -0.161 120.276 120.400 0.063 0.000 1.977 357 K HA -0.099 4.221 4.320 -0.000 0.000 0.218 357 K C 2.135 178.745 176.600 0.017 0.000 1.051 357 K CA 1.654 57.949 56.287 0.014 0.000 0.953 357 K CB -0.514 31.973 32.500 -0.023 0.000 0.727 357 K HN 0.272 nan 8.250 nan 0.000 0.445 358 F N 1.882 121.804 119.950 -0.047 0.000 2.373 358 F HA -0.157 4.370 4.527 -0.000 0.000 0.300 358 F C 2.339 178.118 175.800 -0.036 0.000 1.080 358 F CA 1.351 59.322 58.000 -0.048 0.000 1.417 358 F CB -0.266 38.702 39.000 -0.053 0.000 1.070 358 F HN 0.293 nan 8.300 nan 0.000 0.546 359 E N -0.493 119.788 120.200 0.134 0.000 2.230 359 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 359 E C 1.748 178.365 176.600 0.028 0.000 0.987 359 E CA 1.204 57.645 56.400 0.068 0.000 0.841 359 E CB -0.414 29.314 29.700 0.046 0.000 0.783 359 E HN 0.287 nan 8.360 nan 0.000 0.481 360 V N 0.817 120.736 119.914 0.007 0.000 3.052 360 V HA -0.083 4.037 4.120 -0.000 0.000 0.254 360 V C 2.066 178.137 176.094 -0.039 0.000 1.100 360 V CA 0.556 62.846 62.300 -0.016 0.000 1.112 360 V CB -0.017 31.792 31.823 -0.023 0.000 0.738 360 V HN 0.177 nan 8.190 nan 0.000 0.469 361 L N 0.138 121.321 121.223 -0.067 0.000 2.162 361 L HA 0.124 4.464 4.340 -0.000 0.000 0.205 361 L C 1.194 178.015 176.870 -0.081 0.000 1.086 361 L CA 1.702 56.467 54.840 -0.124 0.000 0.778 361 L CB -0.263 41.630 42.059 -0.277 0.000 0.928 361 L HN 0.577 nan 8.230 nan 0.000 0.446 362 T N 0.000 114.540 114.554 -0.024 0.000 3.816 362 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 362 T CA 0.000 62.105 62.100 0.009 0.000 1.349 362 T CB 0.000 68.903 68.868 0.059 0.000 0.612 362 T HN 0.000 nan 8.240 nan 0.000 0.658