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 1kkm_1_A DATA FIRST_RESID 135 DATA SEQUENCE ERRSMHGVLV DIYGLGVLIT GDSGVGKSET ALELVQRGHR LIADDRVDVY DATA SEQUENCE QQDEQTIVGA APPILSHLLE IRGLGIIDVM NLFGAGAVRE DTTISLIVHL DATA SEQUENCE ENWTPDKTFD RLGSGEQTQL IFDVPVPKIT VPVKVGRNLA IIIEVAAMNF DATA SEQUENCE RAKSMGYDAT KTFEKNLNHL IEHNEE 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 135 E HA 0.000 nan 4.350 nan 0.000 0.291 135 E C 0.000 176.657 176.600 0.094 0.000 1.382 135 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 135 E CB 0.000 29.576 29.700 -0.207 0.000 0.812 136 R N -0.282 120.348 120.500 0.218 0.000 2.500 136 R HA 0.769 5.109 4.340 -0.000 0.000 0.299 136 R C 0.136 176.617 176.300 0.303 0.000 1.038 136 R CA -0.469 55.834 56.100 0.339 0.000 0.903 136 R CB 1.760 32.194 30.300 0.225 0.000 1.177 136 R HN 0.878 nan 8.270 nan 0.000 0.455 137 R N 1.013 121.706 120.500 0.321 0.000 2.486 137 R HA 0.537 4.877 4.340 -0.000 0.000 0.286 137 R C -0.265 176.045 176.300 0.017 0.000 0.999 137 R CA -0.583 55.576 56.100 0.097 0.000 0.993 137 R CB 1.266 31.492 30.300 -0.123 0.000 1.084 137 R HN 0.559 nan 8.270 nan 0.000 0.487 138 S N 2.173 117.879 115.700 0.011 0.000 2.422 138 S HA 0.521 4.991 4.470 -0.000 0.000 0.308 138 S C -0.228 174.367 174.600 -0.008 0.000 1.097 138 S CA -0.328 57.878 58.200 0.011 0.000 1.099 138 S CB 0.411 63.629 63.200 0.029 0.000 0.976 138 S HN 0.616 nan 8.310 nan 0.000 0.471 139 M N 2.279 121.869 119.600 -0.015 0.000 2.528 139 M HA 0.353 4.833 4.480 -0.000 0.000 0.318 139 M C -0.447 175.892 176.300 0.065 0.000 1.195 139 M CA -0.753 54.544 55.300 -0.005 0.000 1.000 139 M CB 1.050 33.616 32.600 -0.056 0.000 1.615 139 M HN 0.625 nan 8.290 nan 0.000 0.469 140 H N 0.435 119.489 119.070 -0.027 0.000 2.594 140 H HA 0.681 5.237 4.556 0.000 0.000 0.304 140 H C -0.380 174.945 175.328 -0.006 0.000 1.068 140 H CA 0.465 56.507 56.048 -0.011 0.000 1.308 140 H CB 0.396 30.157 29.762 -0.002 0.000 1.409 140 H HN 0.741 nan 8.280 nan 0.000 0.460 141 G N 2.195 110.758 108.800 -0.395 0.000 2.344 141 G HA2 0.294 4.254 3.960 -0.000 0.000 0.282 141 G HA3 0.294 4.254 3.960 -0.000 0.000 0.282 141 G C -1.945 172.839 174.900 -0.194 0.000 1.281 141 G CA -0.188 44.704 45.100 -0.347 0.000 0.877 141 G HN 0.552 nan 8.290 nan 0.000 0.494 142 V N 0.857 120.685 119.914 -0.144 0.000 2.482 142 V HA 0.553 4.673 4.120 -0.000 0.000 0.295 142 V C -0.131 175.909 176.094 -0.089 0.000 1.026 142 V CA -0.538 61.703 62.300 -0.097 0.000 0.856 142 V CB 1.521 33.289 31.823 -0.091 0.000 1.001 142 V HN 0.700 nan 8.190 nan 0.000 0.424 143 L N 5.787 126.968 121.223 -0.070 0.000 2.257 143 L HA 0.654 4.994 4.340 -0.000 0.000 0.290 143 L C -0.814 176.015 176.870 -0.068 0.000 1.044 143 L CA -0.228 54.568 54.840 -0.073 0.000 0.810 143 L CB 1.462 43.485 42.059 -0.061 0.000 1.193 143 L HN 0.473 nan 8.230 nan 0.000 0.425 144 V N 2.696 122.557 119.914 -0.089 0.000 2.769 144 V HA 0.313 4.433 4.120 -0.000 0.000 0.312 144 V C -0.603 175.431 176.094 -0.100 0.000 1.061 144 V CA -0.858 61.387 62.300 -0.091 0.000 0.931 144 V CB 2.239 33.990 31.823 -0.120 0.000 1.010 144 V HN 0.579 nan 8.190 nan 0.000 0.433 145 D N 3.470 123.826 120.400 -0.074 0.000 2.396 145 D HA 0.335 4.975 4.640 -0.000 0.000 0.225 145 D C -0.766 175.483 176.300 -0.085 0.000 1.121 145 D CA -0.247 53.717 54.000 -0.061 0.000 0.853 145 D CB 0.592 41.380 40.800 -0.019 0.000 1.043 145 D HN 0.238 nan 8.370 nan 0.000 0.500 146 I N 5.478 125.946 120.570 -0.170 0.000 2.354 146 I HA 0.160 4.330 4.170 -0.000 0.000 0.286 146 I C 0.034 176.080 176.117 -0.117 0.000 1.007 146 I CA -0.588 60.486 61.300 -0.376 0.000 1.167 146 I CB 0.332 37.959 38.000 -0.622 0.000 1.320 146 I HN 0.576 nan 8.210 nan 0.000 0.458 147 Y N 5.042 125.404 120.300 0.104 0.000 3.389 147 Y HA -0.285 4.265 4.550 0.000 0.000 0.213 147 Y C 1.602 177.535 175.900 0.055 0.000 1.272 147 Y CA 0.377 58.532 58.100 0.091 0.000 1.444 147 Y CB -1.458 37.043 38.460 0.068 0.000 1.445 147 Y HN 0.929 nan 8.280 nan 0.000 0.583 148 G N -0.702 108.198 108.800 0.167 0.000 2.234 148 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 148 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 148 G C 0.115 175.058 174.900 0.071 0.000 0.987 148 G CA 0.337 45.500 45.100 0.106 0.000 0.625 148 G HN 0.398 nan 8.290 nan 0.000 0.532 149 L N 0.988 122.247 121.223 0.060 0.000 2.357 149 L HA 0.642 4.982 4.340 -0.000 0.000 0.273 149 L C 1.190 178.021 176.870 -0.065 0.000 1.080 149 L CA -0.309 54.531 54.840 0.001 0.000 0.803 149 L CB 1.520 43.569 42.059 -0.016 0.000 1.174 149 L HN 0.171 nan 8.230 nan 0.000 0.443 150 G N 1.889 110.635 108.800 -0.089 0.000 2.320 150 G HA2 0.508 4.468 3.960 -0.000 0.000 0.300 150 G HA3 0.508 4.468 3.960 -0.000 0.000 0.300 150 G C -0.845 173.962 174.900 -0.156 0.000 1.126 150 G CA -0.209 44.829 45.100 -0.104 0.000 0.896 150 G HN 0.296 nan 8.290 nan 0.000 0.436 151 V N 3.814 123.635 119.914 -0.155 0.000 2.444 151 V HA 0.349 4.469 4.120 -0.000 0.000 0.294 151 V C -0.376 175.635 176.094 -0.138 0.000 1.022 151 V CA -0.867 61.328 62.300 -0.175 0.000 0.850 151 V CB 1.572 33.279 31.823 -0.194 0.000 0.992 151 V HN 0.653 nan 8.190 nan 0.000 0.426 152 L N 6.568 127.715 121.223 -0.126 0.000 2.262 152 L HA 0.537 4.877 4.340 -0.000 0.000 0.288 152 L C -0.364 176.452 176.870 -0.091 0.000 1.035 152 L CA 0.053 54.831 54.840 -0.103 0.000 0.820 152 L CB 0.668 42.671 42.059 -0.093 0.000 1.204 152 L HN 0.423 nan 8.230 nan 0.000 0.424 153 I N 4.688 125.200 120.570 -0.097 0.000 2.337 153 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 153 I C 0.634 176.695 176.117 -0.093 0.000 1.046 153 I CA -0.038 61.208 61.300 -0.091 0.000 1.324 153 I CB 0.712 38.649 38.000 -0.106 0.000 1.409 153 I HN 0.668 nan 8.210 nan 0.000 0.494 154 T N 2.249 116.781 114.554 -0.037 0.000 2.942 154 T HA 0.948 5.298 4.350 -0.000 0.000 0.289 154 T C -0.091 174.589 174.700 -0.034 0.000 1.044 154 T CA -0.790 61.315 62.100 0.007 0.000 1.023 154 T CB 2.623 71.585 68.868 0.156 0.000 1.123 154 T HN 0.983 nan 8.240 nan 0.000 0.512 155 G N 0.779 109.572 108.800 -0.011 0.000 2.358 155 G HA2 0.393 4.353 3.960 -0.000 0.000 0.303 155 G HA3 0.393 4.353 3.960 -0.000 0.000 0.303 155 G C -1.828 173.098 174.900 0.044 0.000 1.537 155 G CA -1.050 43.977 45.100 -0.121 0.000 0.928 155 G HN 0.795 nan 8.290 nan 0.000 0.656 156 D N 0.525 120.969 120.400 0.073 0.000 2.472 156 D HA 0.362 5.002 4.640 -0.000 0.000 0.237 156 D C 1.112 177.475 176.300 0.105 0.000 1.141 156 D CA 0.714 54.781 54.000 0.111 0.000 0.875 156 D CB 1.295 42.142 40.800 0.080 0.000 1.192 156 D HN 0.495 nan 8.370 nan 0.000 0.450 157 S N 1.038 116.830 115.700 0.154 0.000 2.546 157 S HA 0.332 4.802 4.470 -0.000 0.000 0.290 157 S C 1.327 175.967 174.600 0.066 0.000 1.290 157 S CA 0.686 58.969 58.200 0.138 0.000 1.069 157 S CB -0.020 63.243 63.200 0.105 0.000 0.846 157 S HN 0.717 nan 8.310 nan 0.000 0.495 158 G N 3.003 111.832 108.800 0.049 0.000 2.278 158 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.210 158 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.210 158 G C 0.800 175.709 174.900 0.016 0.000 1.000 158 G CA 0.166 45.283 45.100 0.029 0.000 0.635 158 G HN 1.110 nan 8.290 nan 0.000 0.495 159 V N 1.169 121.089 119.914 0.010 0.000 2.759 159 V HA 0.395 4.515 4.120 -0.000 0.000 0.256 159 V C 2.024 178.104 176.094 -0.023 0.000 1.080 159 V CA 3.277 65.570 62.300 -0.012 0.000 1.101 159 V CB -0.188 31.612 31.823 -0.039 0.000 0.698 159 V HN 2.277 nan 8.190 nan 0.000 0.477 160 G N -0.561 108.228 108.800 -0.018 0.000 2.141 160 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.164 160 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.164 160 G C 0.632 175.509 174.900 -0.038 0.000 1.009 160 G CA 0.408 45.494 45.100 -0.023 0.000 0.677 160 G HN 0.443 nan 8.290 nan 0.000 0.508 161 K N 0.482 120.854 120.400 -0.048 0.000 2.020 161 K HA -0.115 4.205 4.320 -0.000 0.000 0.212 161 K C 2.660 179.228 176.600 -0.054 0.000 1.050 161 K CA 1.866 58.112 56.287 -0.068 0.000 0.929 161 K CB -0.330 32.110 32.500 -0.100 0.000 0.714 161 K HN 0.325 nan 8.250 nan 0.000 0.443 162 S N 1.270 116.951 115.700 -0.033 0.000 2.351 162 S HA -0.178 4.292 4.470 -0.000 0.000 0.220 162 S C 1.884 176.471 174.600 -0.020 0.000 1.035 162 S CA 1.688 59.876 58.200 -0.020 0.000 1.031 162 S CB -0.295 62.906 63.200 0.002 0.000 0.928 162 S HN 0.291 nan 8.310 nan 0.000 0.433 163 E N 0.806 120.997 120.200 -0.015 0.000 2.097 163 E HA -0.121 4.229 4.350 -0.000 0.000 0.196 163 E C 2.255 178.837 176.600 -0.030 0.000 1.000 163 E CA 1.705 58.096 56.400 -0.014 0.000 0.804 163 E CB -0.765 28.929 29.700 -0.011 0.000 0.740 163 E HN 0.424 nan 8.360 nan 0.000 0.454 164 T N 0.288 114.817 114.554 -0.042 0.000 2.708 164 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 164 T C 1.943 176.605 174.700 -0.064 0.000 1.037 164 T CA 1.376 63.444 62.100 -0.054 0.000 1.146 164 T CB -0.436 68.393 68.868 -0.065 0.000 0.865 164 T HN 0.317 nan 8.240 nan 0.000 0.435 165 A N 1.582 124.363 122.820 -0.065 0.000 1.908 165 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 165 A C 2.256 179.792 177.584 -0.081 0.000 1.181 165 A CA 1.540 53.533 52.037 -0.073 0.000 0.627 165 A CB -0.935 18.028 19.000 -0.063 0.000 0.818 165 A HN 0.419 nan 8.150 nan 0.000 0.445 166 L N 0.194 121.380 121.223 -0.062 0.000 2.043 166 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 166 L C 2.244 179.036 176.870 -0.129 0.000 1.075 166 L CA 2.884 57.680 54.840 -0.073 0.000 0.752 166 L CB -0.719 41.335 42.059 -0.008 0.000 0.891 166 L HN 0.621 nan 8.230 nan 0.000 0.432 167 E N -0.731 119.417 120.200 -0.086 0.000 2.106 167 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 167 E C 2.240 178.779 176.600 -0.102 0.000 0.984 167 E CA 1.324 57.672 56.400 -0.087 0.000 0.806 167 E CB -0.216 29.452 29.700 -0.053 0.000 0.750 167 E HN 0.629 nan 8.360 nan 0.000 0.458 168 L N 0.610 121.785 121.223 -0.080 0.000 2.083 168 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 168 L C 2.728 179.558 176.870 -0.066 0.000 1.083 168 L CA 1.175 56.007 54.840 -0.014 0.000 0.752 168 L CB -0.552 41.479 42.059 -0.047 0.000 0.899 168 L HN 0.252 nan 8.230 nan 0.000 0.433 169 V N -2.792 117.008 119.914 -0.190 0.000 2.548 169 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 169 V C 2.089 177.924 176.094 -0.432 0.000 1.055 169 V CA 1.284 63.405 62.300 -0.299 0.000 1.065 169 V CB -0.541 31.055 31.823 -0.378 0.000 0.681 169 V HN 0.481 nan 8.190 nan 0.000 0.462 170 Q N 0.180 119.701 119.800 -0.464 0.000 2.224 170 Q HA -0.042 4.298 4.340 -0.000 0.000 0.203 170 Q C 2.233 178.095 176.000 -0.229 0.000 0.970 170 Q CA 1.373 56.941 55.803 -0.392 0.000 0.865 170 Q CB -0.119 28.465 28.738 -0.257 0.000 0.922 170 Q HN 0.656 nan 8.270 nan 0.000 0.445 171 R N -0.794 119.576 120.500 -0.216 0.000 2.313 171 R HA 0.052 4.392 4.340 -0.000 0.000 0.199 171 R C 0.883 176.940 176.300 -0.405 0.000 0.958 171 R CA 0.606 56.571 56.100 -0.224 0.000 1.047 171 R CB 0.470 30.689 30.300 -0.134 0.000 0.955 171 R HN 0.334 nan 8.270 nan 0.000 0.481 172 G N 0.623 109.188 108.800 -0.392 0.000 2.163 172 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.213 172 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.213 172 G C -0.073 174.554 174.900 -0.454 0.000 0.991 172 G CA -0.463 44.408 45.100 -0.383 0.000 0.653 172 G HN 0.334 nan 8.290 nan 0.000 0.518 173 H N -0.111 118.857 119.070 -0.170 0.000 2.517 173 H HA 0.684 5.240 4.556 -0.000 0.000 0.346 173 H C 0.558 175.797 175.328 -0.148 0.000 1.222 173 H CA -0.178 55.762 56.048 -0.180 0.000 1.314 173 H CB 0.869 30.485 29.762 -0.245 0.000 1.609 173 H HN 0.228 nan 8.280 nan 0.000 0.571 174 R N 0.605 121.112 120.500 0.012 0.000 2.514 174 R HA 0.290 4.630 4.340 -0.000 0.000 0.301 174 R C -0.690 175.588 176.300 -0.036 0.000 0.962 174 R CA -0.941 55.141 56.100 -0.029 0.000 0.882 174 R CB 1.454 31.743 30.300 -0.019 0.000 1.143 174 R HN 0.239 nan 8.270 nan 0.000 0.452 175 L N 3.537 124.734 121.223 -0.042 0.000 2.292 175 L HA 0.324 4.664 4.340 -0.000 0.000 0.284 175 L C -0.224 176.645 176.870 -0.003 0.000 1.065 175 L CA 0.367 55.190 54.840 -0.028 0.000 0.806 175 L CB 0.993 43.039 42.059 -0.021 0.000 1.175 175 L HN 0.721 nan 8.230 nan 0.000 0.431 176 I N 3.928 124.497 120.570 -0.001 0.000 3.136 176 I HA 0.514 4.684 4.170 -0.000 0.000 0.262 176 I C 0.414 176.550 176.117 0.031 0.000 1.132 176 I CA 0.858 62.169 61.300 0.018 0.000 1.450 176 I CB -0.074 37.923 38.000 -0.004 0.000 1.315 176 I HN 0.707 nan 8.210 nan 0.000 0.460 177 A N -0.197 122.628 122.820 0.009 0.000 2.520 177 A HA 0.639 4.959 4.320 -0.000 0.000 0.298 177 A C -1.736 175.848 177.584 -0.000 0.000 1.051 177 A CA -0.413 51.632 52.037 0.014 0.000 0.690 177 A CB 1.245 20.249 19.000 0.008 0.000 1.281 177 A HN 0.076 nan 8.150 nan 0.000 0.402 178 D N 1.343 121.751 120.400 0.014 0.000 2.375 178 D HA 0.513 5.153 4.640 -0.000 0.000 0.247 178 D C 0.588 176.902 176.300 0.023 0.000 1.061 178 D CA 0.752 54.756 54.000 0.007 0.000 0.834 178 D CB 1.350 42.162 40.800 0.020 0.000 1.247 178 D HN 0.570 nan 8.370 nan 0.000 0.489 179 D N 1.727 122.135 120.400 0.014 0.000 4.173 179 D HA -0.233 4.407 4.640 -0.000 0.000 0.206 179 D C -0.280 176.108 176.300 0.147 0.000 1.143 179 D CA 1.141 55.198 54.000 0.096 0.000 2.351 179 D CB -0.402 40.469 40.800 0.118 0.000 1.180 179 D HN 0.483 nan 8.370 nan 0.000 0.409 180 R N 0.655 121.210 120.500 0.092 0.000 2.265 180 R HA 0.519 4.859 4.340 -0.000 0.000 0.328 180 R C -1.016 175.308 176.300 0.041 0.000 0.969 180 R CA -0.388 55.759 56.100 0.078 0.000 0.832 180 R CB 1.125 31.461 30.300 0.060 0.000 1.139 180 R HN 0.041 nan 8.270 nan 0.000 0.457 181 V N 4.803 124.733 119.914 0.026 0.000 2.350 181 V HA 0.168 4.288 4.120 -0.000 0.000 0.285 181 V C -0.517 175.581 176.094 0.006 0.000 1.014 181 V CA -0.933 61.369 62.300 0.003 0.000 0.831 181 V CB 1.580 33.386 31.823 -0.028 0.000 1.000 181 V HN 0.624 nan 8.190 nan 0.000 0.433 182 D N 4.267 124.683 120.400 0.027 0.000 2.336 182 D HA 0.381 5.021 4.640 -0.000 0.000 0.249 182 D C 0.058 176.390 176.300 0.052 0.000 1.213 182 D CA 0.242 54.275 54.000 0.054 0.000 0.870 182 D CB 1.855 42.707 40.800 0.087 0.000 1.076 182 D HN 0.493 nan 8.370 nan 0.000 0.483 183 V N 0.880 120.815 119.914 0.036 0.000 2.815 183 V HA 0.863 4.983 4.120 -0.000 0.000 0.314 183 V C -0.936 175.285 176.094 0.211 0.000 1.064 183 V CA -0.858 61.439 62.300 -0.006 0.000 0.952 183 V CB 1.549 33.306 31.823 -0.111 0.000 1.020 183 V HN 0.452 nan 8.190 nan 0.000 0.439 184 Y N 0.156 120.589 120.300 0.222 0.000 2.597 184 Y HA 0.673 5.223 4.550 -0.000 0.000 0.340 184 Y C -0.716 175.345 175.900 0.270 0.000 1.097 184 Y CA -1.386 56.917 58.100 0.338 0.000 1.037 184 Y CB 1.721 40.280 38.460 0.166 0.000 1.305 184 Y HN 0.810 nan 8.280 nan 0.000 0.463 185 Q N 2.294 122.376 119.800 0.469 0.000 2.296 185 Q HA 0.192 4.532 4.340 -0.000 0.000 0.257 185 Q C 0.456 176.650 176.000 0.324 0.000 0.942 185 Q CA -0.297 55.674 55.803 0.280 0.000 0.939 185 Q CB 1.557 30.391 28.738 0.160 0.000 1.198 185 Q HN 0.977 nan 8.270 nan 0.000 0.429 186 Q N 3.116 123.056 119.800 0.233 0.000 2.354 186 Q HA -0.007 4.333 4.340 -0.000 0.000 0.203 186 Q C -0.662 175.416 176.000 0.130 0.000 0.933 186 Q CA 1.067 57.018 55.803 0.247 0.000 0.901 186 Q CB 0.598 29.453 28.738 0.195 0.000 1.007 186 Q HN 0.815 nan 8.270 nan 0.000 0.495 187 D N -4.053 116.404 120.400 0.096 0.000 2.890 187 D HA -0.039 4.601 4.640 -0.000 0.000 0.306 187 D C 0.196 176.529 176.300 0.055 0.000 1.280 187 D CA 0.383 54.420 54.000 0.063 0.000 0.742 187 D CB -0.072 40.760 40.800 0.053 0.000 1.266 187 D HN -0.051 nan 8.370 nan 0.000 0.433 188 E N -0.394 119.832 120.200 0.042 0.000 2.284 188 E HA -0.232 4.118 4.350 -0.000 0.000 0.200 188 E C 1.469 178.096 176.600 0.045 0.000 1.008 188 E CA 2.393 58.816 56.400 0.040 0.000 0.829 188 E CB -0.723 28.995 29.700 0.030 0.000 0.744 188 E HN 0.517 nan 8.360 nan 0.000 0.491 189 Q N -1.700 118.128 119.800 0.046 0.000 2.113 189 Q HA 0.173 4.513 4.340 -0.000 0.000 0.225 189 Q C -0.183 175.843 176.000 0.044 0.000 0.786 189 Q CA 0.108 55.938 55.803 0.045 0.000 0.989 189 Q CB 1.576 30.339 28.738 0.041 0.000 1.174 189 Q HN 0.274 nan 8.270 nan 0.000 0.470 190 T N 1.346 115.927 114.554 0.046 0.000 2.807 190 T HA 0.602 4.952 4.350 -0.000 0.000 0.279 190 T C -0.537 174.174 174.700 0.019 0.000 0.993 190 T CA -0.284 61.835 62.100 0.031 0.000 0.970 190 T CB 1.391 70.280 68.868 0.034 0.000 0.950 190 T HN 0.028 nan 8.240 nan 0.000 0.441 191 I N 2.617 123.172 120.570 -0.025 0.000 2.509 191 I HA 0.545 4.715 4.170 -0.000 0.000 0.293 191 I C -0.738 175.266 176.117 -0.188 0.000 1.020 191 I CA -1.055 60.200 61.300 -0.075 0.000 1.088 191 I CB 2.111 40.085 38.000 -0.043 0.000 1.267 191 I HN 0.262 nan 8.210 nan 0.000 0.430 192 V N 4.361 124.025 119.914 -0.418 0.000 2.495 192 V HA 0.744 4.864 4.120 -0.000 0.000 0.298 192 V C 0.308 176.145 176.094 -0.429 0.000 1.031 192 V CA -0.480 61.526 62.300 -0.489 0.000 0.871 192 V CB 1.748 33.115 31.823 -0.759 0.000 0.988 192 V HN 0.888 nan 8.190 nan 0.000 0.432 193 G N 2.284 110.957 108.800 -0.213 0.000 2.453 193 G HA2 0.893 4.852 3.960 -0.000 0.000 0.323 193 G HA3 0.893 4.852 3.960 -0.000 0.000 0.323 193 G C -0.866 174.007 174.900 -0.046 0.000 1.198 193 G CA -0.166 44.864 45.100 -0.117 0.000 0.959 193 G HN 1.244 nan 8.290 nan 0.000 0.482 194 A N -0.343 122.479 122.820 0.003 0.000 2.601 194 A HA 0.904 5.224 4.320 -0.000 0.000 0.291 194 A C -0.439 177.170 177.584 0.042 0.000 1.075 194 A CA -0.043 52.017 52.037 0.038 0.000 0.671 194 A CB 1.004 20.051 19.000 0.079 0.000 1.277 194 A HN 2.129 nan 8.150 nan 0.000 0.417 195 A N 0.930 123.776 122.820 0.044 0.000 2.303 195 A HA 0.819 5.139 4.320 -0.000 0.000 0.317 195 A C -2.680 174.926 177.584 0.036 0.000 1.149 195 A CA -1.642 50.418 52.037 0.038 0.000 0.822 195 A CB -0.160 18.864 19.000 0.039 0.000 1.131 195 A HN 0.493 nan 8.150 nan 0.000 0.493 196 P HA 0.178 nan 4.420 nan 0.000 0.268 196 P C -1.951 175.354 177.300 0.008 0.000 1.204 196 P CA -0.881 62.234 63.100 0.026 0.000 0.768 196 P CB 0.280 31.995 31.700 0.025 0.000 0.842 197 P HA -0.249 nan 4.420 nan 0.000 0.219 197 P C 1.417 178.697 177.300 -0.034 0.000 1.158 197 P CA 1.189 64.276 63.100 -0.022 0.000 0.895 197 P CB -0.225 31.466 31.700 -0.015 0.000 0.792 198 I N -1.637 118.923 120.570 -0.016 0.000 2.335 198 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 198 I C 1.531 177.640 176.117 -0.013 0.000 1.129 198 I CA 1.518 62.809 61.300 -0.015 0.000 1.402 198 I CB -0.146 37.852 38.000 -0.003 0.000 1.069 198 I HN -0.125 nan 8.210 nan 0.000 0.424 199 L N -0.383 120.837 121.223 -0.005 0.000 2.700 199 L HA 0.183 4.523 4.340 -0.000 0.000 0.234 199 L C 1.023 177.897 176.870 0.006 0.000 1.156 199 L CA -0.291 54.554 54.840 0.008 0.000 0.946 199 L CB -0.264 41.809 42.059 0.022 0.000 1.216 199 L HN 0.044 nan 8.230 nan 0.000 0.493 200 S N 0.038 115.713 115.700 -0.042 0.000 2.544 200 S HA -0.032 4.438 4.470 -0.000 0.000 0.290 200 S C 0.874 175.444 174.600 -0.050 0.000 1.276 200 S CA 0.065 58.206 58.200 -0.098 0.000 1.075 200 S CB -0.180 62.849 63.200 -0.284 0.000 0.849 200 S HN 0.579 nan 8.310 nan 0.000 0.494 201 H N 0.420 119.506 119.070 0.027 0.000 3.631 201 H HA -0.165 4.391 4.556 -0.000 0.000 0.202 201 H C -0.277 175.074 175.328 0.039 0.000 1.029 201 H CA 1.197 57.266 56.048 0.035 0.000 1.208 201 H CB -2.289 27.495 29.762 0.037 0.000 1.124 201 H HN 0.507 nan 8.280 nan 0.000 0.329 202 L N 0.561 121.868 121.223 0.140 0.000 2.343 202 L HA 0.575 4.915 4.340 -0.000 0.000 0.275 202 L C 0.510 177.423 176.870 0.071 0.000 1.056 202 L CA -0.523 54.372 54.840 0.092 0.000 0.804 202 L CB 1.729 43.824 42.059 0.060 0.000 1.203 202 L HN -0.033 nan 8.230 nan 0.000 0.440 203 L N 2.324 123.586 121.223 0.064 0.000 2.431 203 L HA 0.442 4.782 4.340 -0.000 0.000 0.266 203 L C -0.548 176.348 176.870 0.045 0.000 0.978 203 L CA -0.494 54.376 54.840 0.050 0.000 0.822 203 L CB 2.574 44.665 42.059 0.053 0.000 1.310 203 L HN 0.566 nan 8.230 nan 0.000 0.409 204 E N 4.667 124.889 120.200 0.037 0.000 2.129 204 E HA 0.440 4.790 4.350 -0.000 0.000 0.268 204 E C -1.476 175.142 176.600 0.030 0.000 0.900 204 E CA -0.495 55.925 56.400 0.033 0.000 0.755 204 E CB 1.498 31.218 29.700 0.033 0.000 1.117 204 E HN 0.479 nan 8.360 nan 0.000 0.410 205 I N 3.519 124.106 120.570 0.028 0.000 2.382 205 I HA 0.281 4.451 4.170 -0.000 0.000 0.286 205 I C 0.814 176.943 176.117 0.020 0.000 1.002 205 I CA -0.672 60.643 61.300 0.024 0.000 1.135 205 I CB 1.512 39.529 38.000 0.028 0.000 1.288 205 I HN 0.515 nan 8.210 nan 0.000 0.448 206 R N 4.495 125.006 120.500 0.018 0.000 2.485 206 R HA 0.377 4.717 4.340 -0.000 0.000 0.304 206 R C 1.117 177.425 176.300 0.013 0.000 0.934 206 R CA 0.829 56.938 56.100 0.015 0.000 1.102 206 R CB -1.142 29.167 30.300 0.014 0.000 0.906 206 R HN 1.163 nan 8.270 nan 0.000 0.407 207 G N 0.493 109.300 108.800 0.012 0.000 2.475 207 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.209 207 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.209 207 G C 1.214 176.120 174.900 0.011 0.000 1.127 207 G CA 0.443 45.549 45.100 0.010 0.000 0.681 207 G HN 0.666 nan 8.290 nan 0.000 0.517 208 L N 0.980 122.212 121.223 0.014 0.000 2.253 208 L HA 0.502 4.842 4.340 -0.000 0.000 0.205 208 L C 1.992 178.871 176.870 0.015 0.000 1.078 208 L CA 1.218 56.066 54.840 0.014 0.000 0.805 208 L CB -0.620 41.451 42.059 0.019 0.000 0.963 208 L HN 1.449 nan 8.230 nan 0.000 0.459 209 G N 0.573 109.384 108.800 0.017 0.000 2.464 209 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 209 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 209 G C -0.640 174.274 174.900 0.023 0.000 1.186 209 G CA -0.685 44.425 45.100 0.018 0.000 1.010 209 G HN -0.089 nan 8.290 nan 0.000 0.585 210 I N 1.962 122.545 120.570 0.022 0.000 2.365 210 I HA 0.595 4.765 4.170 -0.000 0.000 0.291 210 I C 0.671 176.807 176.117 0.031 0.000 1.004 210 I CA -0.565 60.752 61.300 0.028 0.000 1.311 210 I CB 0.255 38.270 38.000 0.025 0.000 1.401 210 I HN 0.768 nan 8.210 nan 0.000 0.491 211 I N 2.784 123.380 120.570 0.044 0.000 2.689 211 I HA 0.581 4.751 4.170 -0.000 0.000 0.299 211 I C -0.582 175.577 176.117 0.070 0.000 1.059 211 I CA -0.599 60.731 61.300 0.050 0.000 1.055 211 I CB 2.055 40.092 38.000 0.063 0.000 1.243 211 I HN 0.315 nan 8.210 nan 0.000 0.425 212 D N 4.221 124.660 120.400 0.066 0.000 2.427 212 D HA 0.249 4.889 4.640 -0.000 0.000 0.226 212 D C 1.040 177.406 176.300 0.110 0.000 1.076 212 D CA -0.474 53.583 54.000 0.095 0.000 0.849 212 D CB 1.869 42.717 40.800 0.080 0.000 1.052 212 D HN 0.598 nan 8.370 nan 0.000 0.515 213 V N 2.922 122.934 119.914 0.164 0.000 2.626 213 V HA -0.189 3.931 4.120 -0.000 0.000 0.252 213 V C 2.146 178.363 176.094 0.204 0.000 1.067 213 V CA 1.509 63.978 62.300 0.282 0.000 1.081 213 V CB -0.899 31.055 31.823 0.219 0.000 0.686 213 V HN 0.536 nan 8.190 nan 0.000 0.468 214 M N 1.898 121.526 119.600 0.047 0.000 2.175 214 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 214 M C 2.017 178.323 176.300 0.011 0.000 1.063 214 M CA 2.240 57.510 55.300 -0.051 0.000 1.119 214 M CB -1.038 31.433 32.600 -0.214 0.000 1.377 214 M HN 0.472 nan 8.290 nan 0.000 0.415 215 N N 0.026 118.741 118.700 0.025 0.000 2.300 215 N HA -0.061 4.679 4.740 -0.000 0.000 0.179 215 N C 1.493 176.945 175.510 -0.097 0.000 1.016 215 N CA 1.204 54.246 53.050 -0.013 0.000 0.876 215 N CB 0.043 38.532 38.487 0.003 0.000 0.979 215 N HN 0.496 nan 8.380 nan 0.000 0.432 216 L N -1.074 120.043 121.223 -0.177 0.000 2.477 216 L HA 0.147 4.487 4.340 -0.000 0.000 0.220 216 L C 0.651 177.057 176.870 -0.775 0.000 1.106 216 L CA 0.343 54.877 54.840 -0.510 0.000 0.851 216 L CB 0.072 41.696 42.059 -0.726 0.000 0.994 216 L HN 0.044 nan 8.230 nan 0.000 0.462 217 F N -0.823 119.109 119.950 -0.029 0.000 2.856 217 F HA 0.456 4.982 4.527 -0.000 0.000 0.338 217 F C 1.182 176.956 175.800 -0.043 0.000 1.100 217 F CA 0.055 58.033 58.000 -0.036 0.000 1.150 217 F CB 0.652 39.627 39.000 -0.042 0.000 1.101 217 F HN -0.005 nan 8.300 nan 0.000 0.548 218 G N 1.016 109.868 108.800 0.087 0.000 2.712 218 G HA2 0.032 3.992 3.960 -0.000 0.000 0.683 218 G HA3 0.032 3.992 3.960 -0.000 0.000 0.683 218 G C 0.743 175.646 174.900 0.006 0.000 1.320 218 G CA -0.449 44.672 45.100 0.035 0.000 0.847 218 G HN 0.452 nan 8.290 nan 0.000 0.553 219 A N -0.486 122.326 122.820 -0.014 0.000 2.024 219 A HA 0.224 4.543 4.320 -0.000 0.000 0.220 219 A C 2.801 180.364 177.584 -0.035 0.000 1.164 219 A CA 2.648 54.662 52.037 -0.038 0.000 0.643 219 A CB -0.806 18.186 19.000 -0.014 0.000 0.806 219 A HN 2.419 nan 8.150 nan 0.000 0.451 220 G N -1.149 107.643 108.800 -0.013 0.000 2.509 220 G HA2 0.121 4.081 3.960 -0.000 0.000 0.218 220 G HA3 0.121 4.081 3.960 -0.000 0.000 0.218 220 G C 1.356 176.233 174.900 -0.037 0.000 1.124 220 G CA 1.021 46.111 45.100 -0.018 0.000 0.776 220 G HN 0.777 nan 8.290 nan 0.000 0.547 221 A N -0.388 122.411 122.820 -0.035 0.000 2.147 221 A HA 0.526 4.845 4.320 -0.000 0.000 0.211 221 A C 1.026 178.562 177.584 -0.079 0.000 1.160 221 A CA 0.986 52.985 52.037 -0.064 0.000 0.781 221 A CB -0.011 18.983 19.000 -0.011 0.000 0.842 221 A HN 0.724 nan 8.150 nan 0.000 0.475 222 V N -3.128 116.724 119.914 -0.104 0.000 2.960 222 V HA 0.832 4.952 4.120 -0.000 0.000 0.315 222 V C -0.552 175.506 176.094 -0.060 0.000 1.087 222 V CA -1.255 60.972 62.300 -0.121 0.000 0.982 222 V CB 1.686 33.304 31.823 -0.342 0.000 1.039 222 V HN 0.342 nan 8.190 nan 0.000 0.437 223 R N 0.512 121.005 120.500 -0.011 0.000 2.584 223 R HA 0.599 4.939 4.340 -0.000 0.000 0.276 223 R C 0.894 177.229 176.300 0.059 0.000 1.046 223 R CA 0.384 56.496 56.100 0.021 0.000 0.906 223 R CB 2.146 32.453 30.300 0.012 0.000 1.215 223 R HN 1.010 nan 8.270 nan 0.000 0.449 224 E N 2.260 122.503 120.200 0.071 0.000 2.085 224 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 224 E C 0.142 176.782 176.600 0.065 0.000 0.994 224 E CA 2.160 58.611 56.400 0.084 0.000 0.801 224 E CB -0.551 29.194 29.700 0.076 0.000 0.743 224 E HN 0.789 nan 8.360 nan 0.000 0.453 225 D N -4.590 115.838 120.400 0.047 0.000 2.792 225 D HA 0.535 5.175 4.640 -0.000 0.000 0.335 225 D C -0.462 175.845 176.300 0.011 0.000 1.353 225 D CA 0.276 54.294 54.000 0.030 0.000 0.839 225 D CB 0.908 41.737 40.800 0.047 0.000 1.396 225 D HN 0.285 nan 8.370 nan 0.000 0.479 226 T N -1.333 113.213 114.554 -0.015 0.000 2.831 226 T HA 0.534 4.884 4.350 -0.000 0.000 0.333 226 T C -1.406 173.260 174.700 -0.056 0.000 1.684 226 T CA -0.176 61.910 62.100 -0.024 0.000 1.049 226 T CB 0.808 69.661 68.868 -0.025 0.000 1.518 226 T HN 0.879 nan 8.240 nan 0.000 0.491 227 T N 2.091 116.618 114.554 -0.044 0.000 2.869 227 T HA 0.614 4.964 4.350 -0.000 0.000 0.295 227 T C 0.224 174.884 174.700 -0.066 0.000 0.987 227 T CA -0.580 61.484 62.100 -0.060 0.000 1.109 227 T CB -0.005 68.848 68.868 -0.025 0.000 0.932 227 T HN 0.452 nan 8.240 nan 0.000 0.518 228 I N 3.426 123.946 120.570 -0.083 0.000 2.379 228 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 228 I C 1.204 177.267 176.117 -0.089 0.000 1.063 228 I CA 0.320 61.564 61.300 -0.094 0.000 1.351 228 I CB 1.114 39.055 38.000 -0.099 0.000 1.410 228 I HN 0.785 nan 8.210 nan 0.000 0.505 229 S N 4.965 120.583 115.700 -0.136 0.000 2.527 229 S HA 0.362 4.832 4.470 -0.000 0.000 0.227 229 S C 0.017 174.407 174.600 -0.350 0.000 1.059 229 S CA -0.055 58.042 58.200 -0.171 0.000 0.919 229 S CB 0.302 63.402 63.200 -0.167 0.000 0.805 229 S HN 0.468 nan 8.310 nan 0.000 0.500 230 L N 0.759 121.747 121.223 -0.392 0.000 2.434 230 L HA 0.633 4.973 4.340 -0.000 0.000 0.260 230 L C -2.084 174.655 176.870 -0.220 0.000 0.983 230 L CA -0.614 53.981 54.840 -0.408 0.000 0.820 230 L CB 1.585 43.211 42.059 -0.721 0.000 1.361 230 L HN 0.031 nan 8.230 nan 0.000 0.410 231 I N 4.337 124.825 120.570 -0.137 0.000 2.418 231 I HA 0.494 4.664 4.170 -0.000 0.000 0.287 231 I C -0.977 175.118 176.117 -0.036 0.000 1.008 231 I CA -0.862 60.392 61.300 -0.077 0.000 1.104 231 I CB 1.956 39.928 38.000 -0.046 0.000 1.264 231 I HN 0.268 nan 8.210 nan 0.000 0.438 232 V N 5.417 125.311 119.914 -0.033 0.000 2.334 232 V HA 0.234 4.354 4.120 -0.000 0.000 0.281 232 V C -0.404 175.714 176.094 0.040 0.000 1.016 232 V CA -0.671 61.629 62.300 -0.001 0.000 0.832 232 V CB 0.958 32.755 31.823 -0.044 0.000 0.999 232 V HN 0.598 nan 8.190 nan 0.000 0.439 233 H N 5.336 124.400 119.070 -0.009 0.000 2.517 233 H HA 0.557 5.113 4.556 -0.000 0.000 0.317 233 H C -0.596 174.751 175.328 0.031 0.000 1.080 233 H CA -0.506 55.545 56.048 0.004 0.000 1.301 233 H CB 1.079 30.853 29.762 0.019 0.000 1.425 233 H HN 0.594 nan 8.280 nan 0.000 0.471 234 L N 4.968 125.918 121.223 -0.454 0.000 2.268 234 L HA 0.222 4.562 4.340 -0.000 0.000 0.289 234 L C -0.007 176.613 176.870 -0.417 0.000 1.064 234 L CA -0.413 54.245 54.840 -0.303 0.000 0.824 234 L CB 0.490 42.430 42.059 -0.198 0.000 1.202 234 L HN 0.627 nan 8.230 nan 0.000 0.433 235 E N 3.037 123.158 120.200 -0.132 0.000 2.156 235 E HA 0.142 4.492 4.350 -0.000 0.000 0.279 235 E C -0.336 176.352 176.600 0.147 0.000 0.965 235 E CA -0.646 55.795 56.400 0.069 0.000 0.789 235 E CB 0.999 30.920 29.700 0.369 0.000 1.098 235 E HN 0.347 nan 8.360 nan 0.000 0.397 236 N N 3.996 122.767 118.700 0.118 0.000 2.440 236 N HA 0.001 4.741 4.740 -0.000 0.000 0.265 236 N C -1.234 174.414 175.510 0.229 0.000 1.239 236 N CA -0.131 53.004 53.050 0.142 0.000 0.909 236 N CB 0.234 38.779 38.487 0.098 0.000 1.066 236 N HN 0.507 nan 8.380 nan 0.000 0.474 237 W N 4.887 126.234 121.300 0.079 0.000 2.322 237 W HA 0.158 4.817 4.660 -0.000 0.000 0.328 237 W C -0.102 176.490 176.519 0.122 0.000 1.395 237 W CA 0.002 57.422 57.345 0.124 0.000 1.267 237 W CB 0.268 29.706 29.460 -0.037 0.000 1.259 237 W HN 0.544 nan 8.180 nan 0.000 0.560 238 T N 3.425 117.483 114.554 -0.827 0.000 2.912 238 T HA 0.356 4.706 4.350 -0.000 0.000 0.299 238 T C -2.155 171.731 174.700 -1.356 0.000 1.052 238 T CA -2.061 59.502 62.100 -0.895 0.000 0.996 238 T CB 1.993 70.648 68.868 -0.355 0.000 1.070 238 T HN 0.200 nan 8.240 nan 0.000 0.465 239 P HA -0.041 nan 4.420 nan 0.000 0.231 239 P C 0.266 177.387 177.300 -0.298 0.000 1.154 239 P CA 1.003 63.771 63.100 -0.554 0.000 0.762 239 P CB 0.077 31.666 31.700 -0.186 0.000 0.790 240 D N -2.133 118.063 120.400 -0.339 0.000 3.099 240 D HA 0.039 4.679 4.640 -0.000 0.000 0.291 240 D C 0.402 176.571 176.300 -0.218 0.000 1.209 240 D CA -0.034 53.844 54.000 -0.202 0.000 1.032 240 D CB -0.558 40.145 40.800 -0.163 0.000 1.324 240 D HN 0.059 nan 8.370 nan 0.000 0.440 241 K N 1.373 121.606 120.400 -0.280 0.000 2.579 241 K HA 0.051 4.371 4.320 -0.000 0.000 0.277 241 K C -0.014 176.281 176.600 -0.509 0.000 0.985 241 K CA 0.729 56.789 56.287 -0.378 0.000 1.088 241 K CB 0.277 32.566 32.500 -0.352 0.000 0.836 241 K HN 0.041 nan 8.250 nan 0.000 0.487 242 T N 2.759 116.924 114.554 -0.649 0.000 2.925 242 T HA 0.628 4.978 4.350 -0.000 0.000 0.285 242 T C -0.857 173.307 174.700 -0.892 0.000 1.021 242 T CA -0.545 61.252 62.100 -0.507 0.000 1.042 242 T CB 0.388 69.127 68.868 -0.216 0.000 1.037 242 T HN 0.283 nan 8.240 nan 0.000 0.481 243 F N 0.600 120.578 119.950 0.047 0.000 2.574 243 F HA 0.304 4.831 4.527 -0.000 0.000 0.313 243 F C -0.138 175.692 175.800 0.049 0.000 1.130 243 F CA -1.358 56.676 58.000 0.057 0.000 0.936 243 F CB 1.153 40.204 39.000 0.084 0.000 1.219 243 F HN 0.346 nan 8.300 nan 0.000 0.445 244 D N 2.619 123.131 120.400 0.186 0.000 2.412 244 D HA 0.076 4.716 4.640 -0.000 0.000 0.257 244 D C 0.772 177.143 176.300 0.119 0.000 1.217 244 D CA 0.182 54.255 54.000 0.121 0.000 0.897 244 D CB 0.871 41.724 40.800 0.088 0.000 1.132 244 D HN 0.562 nan 8.370 nan 0.000 0.493 245 R N 2.184 122.742 120.500 0.097 0.000 2.547 245 R HA 0.232 4.572 4.340 -0.000 0.000 0.258 245 R C -0.077 176.246 176.300 0.038 0.000 1.115 245 R CA 0.084 56.224 56.100 0.067 0.000 1.152 245 R CB 0.037 30.374 30.300 0.062 0.000 1.221 245 R HN 0.312 nan 8.270 nan 0.000 0.539 246 L N -2.217 119.035 121.223 0.049 0.000 2.505 246 L HA 0.313 4.653 4.340 -0.000 0.000 0.259 246 L C 0.966 177.866 176.870 0.050 0.000 0.952 246 L CA -0.794 54.071 54.840 0.041 0.000 0.840 246 L CB 2.036 44.128 42.059 0.055 0.000 1.358 246 L HN 0.036 nan 8.230 nan 0.000 0.409 247 G N -0.010 108.816 108.800 0.044 0.000 2.776 247 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.209 247 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.209 247 G C 1.077 176.007 174.900 0.052 0.000 1.145 247 G CA 0.640 45.770 45.100 0.051 0.000 0.791 247 G HN 0.594 nan 8.290 nan 0.000 0.530 248 S N 0.486 116.217 115.700 0.051 0.000 2.368 248 S HA 0.011 4.481 4.470 -0.000 0.000 0.225 248 S C 1.865 176.492 174.600 0.044 0.000 1.030 248 S CA 0.394 58.622 58.200 0.046 0.000 0.999 248 S CB -0.331 62.898 63.200 0.049 0.000 0.844 248 S HN 0.552 nan 8.310 nan 0.000 0.459 249 G N 1.473 110.302 108.800 0.049 0.000 2.138 249 G HA2 0.309 4.269 3.960 -0.000 0.000 0.263 249 G HA3 0.309 4.269 3.960 -0.000 0.000 0.263 249 G C 0.166 175.096 174.900 0.050 0.000 1.103 249 G CA 0.365 45.493 45.100 0.047 0.000 1.014 249 G HN 0.534 nan 8.290 nan 0.000 0.418 250 E N 2.820 123.045 120.200 0.040 0.000 2.598 250 E HA 0.286 4.636 4.350 -0.000 0.000 0.233 250 E C 0.839 177.462 176.600 0.038 0.000 1.173 250 E CA -0.337 56.089 56.400 0.044 0.000 1.473 250 E CB -0.555 29.167 29.700 0.035 0.000 1.398 250 E HN 0.944 nan 8.360 nan 0.000 0.431 251 Q N -0.751 119.071 119.800 0.037 0.000 2.432 251 Q HA 0.490 4.830 4.340 -0.000 0.000 0.264 251 Q C 0.256 176.273 176.000 0.028 0.000 1.035 251 Q CA -0.043 55.774 55.803 0.023 0.000 0.908 251 Q CB 1.056 29.804 28.738 0.016 0.000 1.280 251 Q HN 0.134 nan 8.270 nan 0.000 0.455 252 T N 0.198 114.761 114.554 0.014 0.000 2.865 252 T HA 0.395 4.745 4.350 -0.000 0.000 0.294 252 T C -1.838 172.859 174.700 -0.005 0.000 1.119 252 T CA -0.731 61.378 62.100 0.015 0.000 1.007 252 T CB 2.004 70.885 68.868 0.022 0.000 1.225 252 T HN 0.667 nan 8.240 nan 0.000 0.515 253 Q N 1.890 121.685 119.800 -0.008 0.000 2.289 253 Q HA 0.560 4.900 4.340 -0.000 0.000 0.270 253 Q C -1.593 174.395 176.000 -0.020 0.000 1.038 253 Q CA -0.649 55.139 55.803 -0.025 0.000 0.812 253 Q CB 1.460 30.172 28.738 -0.044 0.000 1.300 253 Q HN 0.583 nan 8.270 nan 0.000 0.427 254 L N 4.928 126.140 121.223 -0.019 0.000 2.331 254 L HA 0.435 4.775 4.340 -0.000 0.000 0.278 254 L C -0.431 176.421 176.870 -0.031 0.000 1.106 254 L CA -0.139 54.697 54.840 -0.007 0.000 0.824 254 L CB 0.672 42.736 42.059 0.008 0.000 1.142 254 L HN 0.607 nan 8.230 nan 0.000 0.443 255 I N 4.562 125.120 120.570 -0.020 0.000 2.517 255 I HA 0.204 4.374 4.170 -0.000 0.000 0.280 255 I C -0.442 175.708 176.117 0.056 0.000 1.061 255 I CA -0.391 60.854 61.300 -0.092 0.000 1.091 255 I CB 0.725 38.653 38.000 -0.120 0.000 1.205 255 I HN 0.592 nan 8.210 nan 0.000 0.459 256 F N 4.843 124.798 119.950 0.009 0.000 3.040 256 F HA -0.295 4.232 4.527 -0.000 0.000 0.298 256 F C 0.435 176.244 175.800 0.016 0.000 0.948 256 F CA 0.210 58.220 58.000 0.017 0.000 1.022 256 F CB -0.827 38.189 39.000 0.027 0.000 1.023 256 F HN 0.695 nan 8.300 nan 0.000 0.742 257 D N -1.719 118.793 120.400 0.188 0.000 3.079 257 D HA -0.179 4.461 4.640 -0.000 0.000 0.214 257 D C -0.250 176.103 176.300 0.088 0.000 1.145 257 D CA 1.092 55.157 54.000 0.109 0.000 0.958 257 D CB -1.207 39.646 40.800 0.088 0.000 1.117 257 D HN 0.209 nan 8.370 nan 0.000 0.416 258 V N 1.722 121.692 119.914 0.093 0.000 2.378 258 V HA 0.348 4.468 4.120 -0.000 0.000 0.288 258 V C -1.992 174.127 176.094 0.042 0.000 1.016 258 V CA -1.323 61.017 62.300 0.066 0.000 0.840 258 V CB 2.103 33.970 31.823 0.073 0.000 0.994 258 V HN -0.126 nan 8.190 nan 0.000 0.431 259 P HA 0.178 nan 4.420 nan 0.000 0.277 259 P C -0.531 176.787 177.300 0.030 0.000 1.354 259 P CA 0.033 63.150 63.100 0.028 0.000 0.891 259 P CB 1.047 32.765 31.700 0.030 0.000 1.058 260 V N 7.231 127.154 119.914 0.016 0.000 2.432 260 V HA 0.221 4.341 4.120 -0.000 0.000 0.275 260 V C -1.687 174.419 176.094 0.021 0.000 1.043 260 V CA -2.162 60.145 62.300 0.011 0.000 0.925 260 V CB 0.999 32.809 31.823 -0.022 0.000 0.985 260 V HN 0.464 nan 8.190 nan 0.000 0.466 261 P HA 0.107 nan 4.420 nan 0.000 0.265 261 P C -0.773 176.550 177.300 0.038 0.000 1.193 261 P CA 0.010 63.163 63.100 0.088 0.000 0.765 261 P CB 0.840 32.673 31.700 0.222 0.000 0.823 262 K N 3.380 123.806 120.400 0.044 0.000 2.371 262 K HA 0.601 4.921 4.320 -0.000 0.000 0.251 262 K C -1.135 175.500 176.600 0.057 0.000 0.934 262 K CA -0.873 55.431 56.287 0.029 0.000 0.798 262 K CB 1.311 33.817 32.500 0.010 0.000 1.204 262 K HN 0.385 nan 8.250 nan 0.000 0.427 263 I N 2.116 122.724 120.570 0.063 0.000 2.545 263 I HA 0.254 4.424 4.170 -0.000 0.000 0.292 263 I C -0.794 175.395 176.117 0.120 0.000 1.040 263 I CA -0.681 60.672 61.300 0.088 0.000 1.068 263 I CB 2.601 40.646 38.000 0.075 0.000 1.251 263 I HN 0.563 nan 8.210 nan 0.000 0.424 264 T N 5.611 120.263 114.554 0.162 0.000 2.791 264 T HA 0.484 4.834 4.350 -0.000 0.000 0.288 264 T C -0.529 174.327 174.700 0.260 0.000 0.999 264 T CA -0.501 61.747 62.100 0.246 0.000 0.952 264 T CB 1.239 70.286 68.868 0.298 0.000 0.938 264 T HN 0.369 nan 8.240 nan 0.000 0.444 265 V N 2.390 122.390 119.914 0.143 0.000 2.581 265 V HA 0.857 4.977 4.120 -0.000 0.000 0.303 265 V C -2.764 173.268 176.094 -0.103 0.000 1.041 265 V CA -3.035 59.266 62.300 0.002 0.000 0.907 265 V CB 1.770 33.569 31.823 -0.039 0.000 0.994 265 V HN 0.542 nan 8.190 nan 0.000 0.442 266 P HA 0.320 nan 4.420 nan 0.000 0.285 266 P C -0.614 176.586 177.300 -0.168 0.000 1.259 266 P CA -0.284 62.551 63.100 -0.441 0.000 0.794 266 P CB 1.803 32.944 31.700 -0.931 0.000 0.940 267 V N 4.677 124.572 119.914 -0.033 0.000 2.353 267 V HA 0.284 4.404 4.120 -0.000 0.000 0.264 267 V C 0.662 176.758 176.094 0.004 0.000 1.049 267 V CA 0.227 62.512 62.300 -0.025 0.000 0.896 267 V CB -0.139 31.684 31.823 0.000 0.000 1.025 267 V HN 0.587 nan 8.190 nan 0.000 0.475 268 K N 3.348 123.688 120.400 -0.099 0.000 2.482 268 K HA 0.689 5.009 4.320 -0.000 0.000 0.257 268 K C -0.448 176.054 176.600 -0.164 0.000 0.969 268 K CA -0.831 55.349 56.287 -0.178 0.000 0.842 268 K CB 2.539 34.772 32.500 -0.445 0.000 1.359 268 K HN 0.455 nan 8.250 nan 0.000 0.441 269 V N 0.349 120.166 119.914 -0.161 0.000 2.901 269 V HA 0.316 4.436 4.120 -0.000 0.000 0.307 269 V C 0.908 176.922 176.094 -0.135 0.000 1.084 269 V CA 0.737 62.965 62.300 -0.121 0.000 1.184 269 V CB 0.245 32.005 31.823 -0.104 0.000 0.941 269 V HN 1.049 nan 8.190 nan 0.000 0.493 270 G N 2.543 111.284 108.800 -0.099 0.000 2.153 270 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.252 270 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.252 270 G C 0.196 175.038 174.900 -0.098 0.000 0.994 270 G CA 0.307 45.351 45.100 -0.093 0.000 0.698 270 G HN 0.898 nan 8.290 nan 0.000 0.521 271 R N 0.228 120.668 120.500 -0.100 0.000 2.310 271 R HA 0.294 4.634 4.340 -0.000 0.000 0.324 271 R C -0.195 176.060 176.300 -0.076 0.000 0.955 271 R CA -0.787 55.253 56.100 -0.099 0.000 0.830 271 R CB 0.778 31.006 30.300 -0.121 0.000 1.154 271 R HN 0.424 nan 8.270 nan 0.000 0.458 272 N N 4.004 122.665 118.700 -0.065 0.000 2.521 272 N HA 0.078 4.818 4.740 -0.000 0.000 0.236 272 N C 1.145 176.621 175.510 -0.056 0.000 1.067 272 N CA -0.202 52.816 53.050 -0.053 0.000 0.939 272 N CB 0.494 38.956 38.487 -0.043 0.000 1.201 272 N HN 0.485 nan 8.380 nan 0.000 0.511 273 L N 2.673 123.860 121.223 -0.059 0.000 2.081 273 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 273 L C 2.507 179.339 176.870 -0.063 0.000 1.080 273 L CA 1.394 56.196 54.840 -0.064 0.000 0.754 273 L CB -0.576 41.444 42.059 -0.065 0.000 0.893 273 L HN 0.626 nan 8.230 nan 0.000 0.433 274 A N 0.553 123.338 122.820 -0.057 0.000 1.865 274 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 274 A C 2.163 179.716 177.584 -0.053 0.000 1.191 274 A CA 1.637 53.638 52.037 -0.059 0.000 0.623 274 A CB -0.547 18.425 19.000 -0.047 0.000 0.826 274 A HN 0.278 nan 8.150 nan 0.000 0.444 275 I N 0.314 120.862 120.570 -0.036 0.000 2.208 275 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 275 I C 2.388 178.491 176.117 -0.023 0.000 1.097 275 I CA 1.276 62.564 61.300 -0.019 0.000 1.363 275 I CB -1.231 36.758 38.000 -0.017 0.000 1.051 275 I HN 0.243 nan 8.210 nan 0.000 0.413 276 I N 0.488 121.035 120.570 -0.038 0.000 2.202 276 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 276 I C 2.621 178.714 176.117 -0.039 0.000 1.091 276 I CA 1.328 62.606 61.300 -0.036 0.000 1.368 276 I CB -0.887 37.084 38.000 -0.049 0.000 1.058 276 I HN 0.105 nan 8.210 nan 0.000 0.410 277 I N 0.998 121.530 120.570 -0.063 0.000 2.208 277 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 277 I C 2.625 178.678 176.117 -0.107 0.000 1.097 277 I CA 1.308 62.556 61.300 -0.085 0.000 1.363 277 I CB -0.882 37.050 38.000 -0.113 0.000 1.051 277 I HN 0.317 nan 8.210 nan 0.000 0.413 278 E N 0.630 120.754 120.200 -0.127 0.000 2.058 278 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 278 E C 2.191 178.796 176.600 0.009 0.000 0.997 278 E CA 1.691 57.990 56.400 -0.167 0.000 0.801 278 E CB 0.039 29.670 29.700 -0.116 0.000 0.746 278 E HN 0.294 nan 8.360 nan 0.000 0.450 279 V N 0.973 120.914 119.914 0.044 0.000 2.809 279 V HA -0.147 3.973 4.120 -0.000 0.000 0.256 279 V C 2.283 178.425 176.094 0.080 0.000 1.080 279 V CA 1.302 63.654 62.300 0.085 0.000 1.102 279 V CB -0.382 31.470 31.823 0.048 0.000 0.705 279 V HN 0.415 nan 8.190 nan 0.000 0.475 280 A N 0.337 123.185 122.820 0.046 0.000 1.898 280 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 280 A C 2.441 180.091 177.584 0.110 0.000 1.181 280 A CA 1.840 53.914 52.037 0.062 0.000 0.620 280 A CB -0.634 18.376 19.000 0.016 0.000 0.819 280 A HN 0.526 nan 8.150 nan 0.000 0.442 281 A N -0.733 122.127 122.820 0.067 0.000 1.873 281 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 281 A C 2.286 180.027 177.584 0.261 0.000 1.186 281 A CA 1.805 53.908 52.037 0.110 0.000 0.616 281 A CB -0.570 18.428 19.000 -0.003 0.000 0.823 281 A HN 0.539 nan 8.150 nan 0.000 0.442 282 M N -0.269 119.501 119.600 0.285 0.000 2.073 282 M HA -0.233 4.247 4.480 -0.000 0.000 0.258 282 M C 2.205 178.577 176.300 0.120 0.000 1.070 282 M CA 2.280 57.696 55.300 0.192 0.000 1.103 282 M CB -0.414 32.280 32.600 0.157 0.000 1.321 282 M HN 0.690 nan 8.290 nan 0.000 0.405 283 N N -0.595 118.180 118.700 0.125 0.000 2.120 283 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 283 N C 1.824 177.410 175.510 0.126 0.000 1.024 283 N CA 1.274 54.383 53.050 0.098 0.000 0.852 283 N CB -0.136 38.404 38.487 0.088 0.000 1.003 283 N HN 0.320 nan 8.380 nan 0.000 0.424 284 F N 2.226 122.201 119.950 0.041 0.000 2.095 284 F HA -0.152 4.375 4.527 0.000 0.000 0.298 284 F C 2.735 178.563 175.800 0.046 0.000 1.104 284 F CA 1.433 59.457 58.000 0.040 0.000 1.232 284 F CB -0.308 38.713 39.000 0.035 0.000 0.987 284 F HN -0.070 nan 8.300 nan 0.000 0.475 285 R N 0.193 120.856 120.500 0.271 0.000 2.096 285 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 285 R C 2.321 178.650 176.300 0.048 0.000 1.127 285 R CA 1.201 57.395 56.100 0.157 0.000 0.968 285 R CB -0.582 29.820 30.300 0.170 0.000 0.861 285 R HN 0.405 nan 8.270 nan 0.000 0.440 286 A N 1.070 123.920 122.820 0.049 0.000 1.898 286 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 286 A C 1.940 179.592 177.584 0.115 0.000 1.181 286 A CA 1.393 53.475 52.037 0.075 0.000 0.620 286 A CB -0.268 18.749 19.000 0.028 0.000 0.819 286 A HN 0.297 nan 8.150 nan 0.000 0.442 287 K N 0.298 120.699 120.400 0.002 0.000 2.097 287 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 287 K C 2.327 178.865 176.600 -0.104 0.000 1.049 287 K CA 1.583 57.838 56.287 -0.052 0.000 0.933 287 K CB -0.195 32.227 32.500 -0.129 0.000 0.717 287 K HN 0.659 nan 8.250 nan 0.000 0.442 288 S N 0.465 116.066 115.700 -0.166 0.000 2.481 288 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 288 S C 1.753 176.321 174.600 -0.055 0.000 0.996 288 S CA 0.738 58.848 58.200 -0.150 0.000 0.942 288 S CB -0.142 62.946 63.200 -0.188 0.000 0.768 288 S HN 0.194 nan 8.310 nan 0.000 0.520 289 M N 0.870 120.482 119.600 0.019 0.000 2.561 289 M HA 0.280 4.759 4.480 -0.000 0.000 0.238 289 M C 1.386 177.635 176.300 -0.085 0.000 1.131 289 M CA 0.596 55.936 55.300 0.067 0.000 1.046 289 M CB 0.262 33.004 32.600 0.237 0.000 1.532 289 M HN 0.600 nan 8.290 nan 0.000 0.497 290 G N 0.228 108.940 108.800 -0.148 0.000 2.134 290 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.209 290 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.209 290 G C -0.564 174.049 174.900 -0.477 0.000 0.993 290 G CA -0.638 44.264 45.100 -0.330 0.000 0.669 290 G HN 0.502 nan 8.290 nan 0.000 0.519 291 Y N 1.011 121.288 120.300 -0.039 0.000 2.805 291 Y HA 0.508 5.058 4.550 -0.000 0.000 0.339 291 Y C -0.121 175.761 175.900 -0.029 0.000 1.012 291 Y CA -1.428 56.655 58.100 -0.029 0.000 1.262 291 Y CB 1.280 39.724 38.460 -0.026 0.000 1.100 291 Y HN 0.096 nan 8.280 nan 0.000 0.559 292 D N 2.278 122.719 120.400 0.069 0.000 2.485 292 D HA 0.336 4.976 4.640 -0.000 0.000 0.221 292 D C 0.987 177.324 176.300 0.061 0.000 1.112 292 D CA 0.057 54.084 54.000 0.044 0.000 0.911 292 D CB 1.375 42.178 40.800 0.005 0.000 1.019 292 D HN 0.618 nan 8.370 nan 0.000 0.516 293 A N 3.035 125.897 122.820 0.070 0.000 1.917 293 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 293 A C 2.058 179.699 177.584 0.095 0.000 1.182 293 A CA 1.884 53.965 52.037 0.073 0.000 0.633 293 A CB -0.477 18.549 19.000 0.043 0.000 0.819 293 A HN 0.568 nan 8.150 nan 0.000 0.448 294 T N -0.053 114.546 114.554 0.076 0.000 2.652 294 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 294 T C 1.948 176.723 174.700 0.125 0.000 1.039 294 T CA 1.786 63.949 62.100 0.104 0.000 1.153 294 T CB -0.240 68.669 68.868 0.067 0.000 0.863 294 T HN 0.565 nan 8.240 nan 0.000 0.428 295 K N 0.451 120.892 120.400 0.069 0.000 2.097 295 K HA -0.080 4.239 4.320 -0.000 0.000 0.206 295 K C 2.588 179.203 176.600 0.025 0.000 1.049 295 K CA 1.478 57.788 56.287 0.038 0.000 0.933 295 K CB -0.310 32.197 32.500 0.012 0.000 0.717 295 K HN 0.282 nan 8.250 nan 0.000 0.442 296 T N 0.945 115.525 114.554 0.045 0.000 2.737 296 T HA -0.144 4.206 4.350 -0.000 0.000 0.265 296 T C 1.468 176.179 174.700 0.018 0.000 1.038 296 T CA 1.162 63.276 62.100 0.023 0.000 1.144 296 T CB -0.340 68.559 68.868 0.052 0.000 0.866 296 T HN 0.230 nan 8.240 nan 0.000 0.434 297 F N 1.975 121.900 119.950 -0.042 0.000 2.102 297 F HA -0.110 4.417 4.527 0.000 0.000 0.298 297 F C 2.356 178.120 175.800 -0.061 0.000 1.105 297 F CA 1.459 59.432 58.000 -0.046 0.000 1.239 297 F CB -0.169 38.817 39.000 -0.024 0.000 0.991 297 F HN 0.154 nan 8.300 nan 0.000 0.474 298 E N 0.258 120.396 120.200 -0.103 0.000 2.118 298 E HA -0.280 4.070 4.350 -0.000 0.000 0.195 298 E C 2.174 178.617 176.600 -0.262 0.000 0.992 298 E CA 1.371 57.655 56.400 -0.193 0.000 0.804 298 E CB -0.261 29.427 29.700 -0.019 0.000 0.741 298 E HN 0.425 nan 8.360 nan 0.000 0.458 299 K N 0.835 121.099 120.400 -0.226 0.000 2.057 299 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 299 K C 1.778 178.029 176.600 -0.581 0.000 1.049 299 K CA 1.291 57.397 56.287 -0.301 0.000 0.931 299 K CB 0.061 32.424 32.500 -0.228 0.000 0.714 299 K HN 0.040 nan 8.250 nan 0.000 0.440 300 N N 1.162 119.549 118.700 -0.523 0.000 2.216 300 N HA -0.145 4.595 4.740 -0.000 0.000 0.183 300 N C 1.833 177.091 175.510 -0.421 0.000 1.017 300 N CA 0.733 53.476 53.050 -0.512 0.000 0.861 300 N CB -0.227 38.076 38.487 -0.307 0.000 0.986 300 N HN 0.153 nan 8.380 nan 0.000 0.428 301 L N 2.356 123.239 121.223 -0.566 0.000 2.012 301 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 301 L C 1.633 178.365 176.870 -0.231 0.000 1.073 301 L CA 1.694 56.237 54.840 -0.494 0.000 0.748 301 L CB -0.914 40.740 42.059 -0.675 0.000 0.891 301 L HN 0.067 nan 8.230 nan 0.000 0.431 302 N N -0.629 117.953 118.700 -0.196 0.000 2.069 302 N HA -0.213 4.527 4.740 -0.000 0.000 0.191 302 N C 1.816 177.375 175.510 0.081 0.000 1.031 302 N CA 1.977 55.001 53.050 -0.044 0.000 0.852 302 N CB -0.576 37.904 38.487 -0.011 0.000 1.018 302 N HN 0.659 nan 8.380 nan 0.000 0.423 303 H N 0.196 119.227 119.070 -0.066 0.000 2.319 303 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 303 H C 2.077 177.400 175.328 -0.008 0.000 1.092 303 H CA 0.726 56.757 56.048 -0.029 0.000 1.302 303 H CB -0.058 29.683 29.762 -0.036 0.000 1.373 303 H HN 0.046 nan 8.280 nan 0.000 0.497 304 L N 1.301 122.572 121.223 0.080 0.000 2.013 304 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 304 L C 2.156 179.067 176.870 0.067 0.000 1.073 304 L CA 1.501 56.356 54.840 0.025 0.000 0.753 304 L CB -0.579 41.452 42.059 -0.046 0.000 0.890 304 L HN 0.248 nan 8.230 nan 0.000 0.432 305 I N -0.763 119.831 120.570 0.040 0.000 2.286 305 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 305 I C 2.544 178.697 176.117 0.061 0.000 1.115 305 I CA 1.500 62.825 61.300 0.043 0.000 1.392 305 I CB -0.375 37.635 38.000 0.016 0.000 1.065 305 I HN 0.437 nan 8.210 nan 0.000 0.418 306 E N 0.391 120.633 120.200 0.071 0.000 2.051 306 E HA -0.302 4.048 4.350 -0.000 0.000 0.192 306 E C 2.321 178.962 176.600 0.067 0.000 0.991 306 E CA 1.220 57.652 56.400 0.053 0.000 0.799 306 E CB -0.147 29.577 29.700 0.040 0.000 0.748 306 E HN 0.501 nan 8.360 nan 0.000 0.449 307 H N 0.998 120.069 119.070 0.002 0.000 2.319 307 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 307 H C 1.713 177.041 175.328 0.001 0.000 1.092 307 H CA 1.718 57.766 56.048 -0.001 0.000 1.302 307 H CB -0.067 29.699 29.762 0.007 0.000 1.373 307 H HN 0.164 nan 8.280 nan 0.000 0.497 308 N N 1.373 120.205 118.700 0.220 0.000 2.348 308 N HA -0.123 4.617 4.740 -0.000 0.000 0.185 308 N C 0.450 175.982 175.510 0.036 0.000 1.019 308 N CA 0.602 53.737 53.050 0.142 0.000 0.880 308 N CB -0.288 38.262 38.487 0.105 0.000 0.965 308 N HN 0.567 nan 8.380 nan 0.000 0.437 309 E N 1.995 122.201 120.200 0.010 0.000 2.676 309 E HA 0.011 4.361 4.350 -0.000 0.000 0.318 309 E C -0.152 176.414 176.600 -0.055 0.000 1.514 309 E CA -0.098 56.293 56.400 -0.015 0.000 1.667 309 E CB -0.255 29.438 29.700 -0.011 0.000 1.336 309 E HN 0.343 nan 8.360 nan 0.000 0.492 310 E N 0.000 120.158 120.200 -0.070 0.000 2.725 310 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 310 E CA 0.000 56.332 56.400 -0.113 0.000 0.976 310 E CB 0.000 29.664 29.700 -0.061 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440