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 3mc6_1_C DATA FIRST_RESID 130 DATA SEQUENCE SQLMNFPQLP SNGIPQDDVI EELNKLNDLI PHTQWKEGKV SGAVYHGGDD DATA SEQUENCE LIHLQTIAYE KYCVANQLHP DVFPAVRKME SEVVSMVLRM FNAPSDTGCG DATA SEQUENCE TTTSGGTESL LLACLSAKMY ALHHRGITEP EIIAPVTAHA GFDKAAYYFG DATA SEQUENCE MKLRHVELDP TTYQVDLGKV KKFINKNTVL LVGSAPNFPH GIADDIEGLG DATA SEQUENCE KIAQKYKLPL HVDSCLGSFI VSFMEKAGYK NLPLLDFRVP GVTSISCDTH DATA SEQUENCE KYGFAPKGSS VIMYRNSDLR MHQYYVNPAW TGGLYGSPTL AGSRPGAIVV DATA SEQUENCE GCWATMVNMG ENGYIESCQE IVGAAMKFKK YIQENIPDLD IMGNPRYSVI DATA SEQUENCE SFSSKTLNIH ELSDRLSKKG WHFNALQKPV ALHMAFTRLS AHVVDEICDI DATA SEQUENCE LRTTVQELKS EXXXXXXXXX XXXXXXXXXX XXXXXXXDKL IVGFLDALYK 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 130 S HA 0.000 nan 4.470 nan 0.000 0.327 130 S C 0.000 174.597 174.600 -0.005 0.000 1.055 130 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 130 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 131 Q N 0.993 120.787 119.800 -0.009 0.000 2.377 131 Q HA 0.621 4.961 4.340 0.000 0.000 0.271 131 Q C -1.432 174.556 176.000 -0.019 0.000 1.077 131 Q CA -0.722 55.072 55.803 -0.015 0.000 0.820 131 Q CB 1.758 30.483 28.738 -0.022 0.000 1.347 131 Q HN 0.611 nan 8.270 nan 0.000 0.444 132 L N 0.001 121.211 121.223 -0.022 0.000 2.375 132 L HA 0.575 4.915 4.340 0.000 0.000 0.271 132 L C 0.311 177.140 176.870 -0.069 0.000 1.107 132 L CA -0.576 54.249 54.840 -0.025 0.000 0.806 132 L CB -0.062 41.992 42.059 -0.008 0.000 1.146 132 L HN 0.536 nan 8.230 nan 0.000 0.447 133 M N 1.666 121.206 119.600 -0.100 0.000 2.188 133 M HA 0.526 5.006 4.480 0.000 0.000 0.357 133 M C -0.693 175.375 176.300 -0.386 0.000 1.204 133 M CA -0.433 54.714 55.300 -0.256 0.000 1.095 133 M CB 0.941 33.359 32.600 -0.302 0.000 1.604 133 M HN 0.800 nan 8.290 nan 0.000 0.464 134 N N 2.679 121.119 118.700 -0.435 0.000 2.472 134 N HA 0.556 5.296 4.740 0.000 0.000 0.289 134 N C -1.903 173.238 175.510 -0.615 0.000 1.156 134 N CA -0.659 52.179 53.050 -0.353 0.000 0.940 134 N CB 0.999 39.400 38.487 -0.143 0.000 1.200 134 N HN 0.756 nan 8.380 nan 0.000 0.511 135 F N -0.370 119.585 119.950 0.008 0.000 2.646 135 F HA 0.386 4.913 4.527 0.000 0.000 0.364 135 F C -1.450 174.357 175.800 0.011 0.000 1.137 135 F CA -1.308 56.697 58.000 0.009 0.000 1.085 135 F CB 1.924 40.929 39.000 0.009 0.000 1.331 135 F HN 0.410 nan 8.300 nan 0.000 0.472 136 P HA -0.079 nan 4.420 nan 0.000 0.222 136 P C -0.543 176.818 177.300 0.102 0.000 1.147 136 P CA 1.042 64.197 63.100 0.091 0.000 0.790 136 P CB 0.250 31.981 31.700 0.051 0.000 0.780 137 Q N -2.526 117.356 119.800 0.138 0.000 2.685 137 Q HA 0.325 4.665 4.340 0.000 0.000 0.301 137 Q C -1.090 174.974 176.000 0.106 0.000 0.924 137 Q CA -1.014 54.848 55.803 0.099 0.000 0.755 137 Q CB 0.439 29.216 28.738 0.066 0.000 1.470 137 Q HN -0.181 nan 8.270 nan 0.000 0.434 138 L N 1.799 123.046 121.223 0.041 0.000 2.559 138 L HA 0.190 4.530 4.340 0.000 0.000 0.282 138 L C -1.871 175.012 176.870 0.022 0.000 1.232 138 L CA -1.246 53.589 54.840 -0.008 0.000 0.885 138 L CB -0.447 41.601 42.059 -0.019 0.000 1.131 138 L HN 0.501 nan 8.230 nan 0.000 0.498 139 P HA 0.037 nan 4.420 nan 0.000 0.269 139 P C 0.585 177.900 177.300 0.025 0.000 1.215 139 P CA -0.343 62.782 63.100 0.042 0.000 0.780 139 P CB 0.752 32.435 31.700 -0.027 0.000 0.898 140 S N 1.124 116.850 115.700 0.044 0.000 2.353 140 S HA -0.130 4.340 4.470 0.000 0.000 0.222 140 S C 0.694 175.303 174.600 0.014 0.000 1.035 140 S CA 1.105 59.321 58.200 0.028 0.000 1.025 140 S CB -0.711 62.508 63.200 0.032 0.000 0.902 140 S HN 0.467 nan 8.310 nan 0.000 0.440 141 N N 1.379 120.088 118.700 0.015 0.000 2.321 141 N HA 0.556 5.296 4.740 0.000 0.000 0.299 141 N C -0.287 175.217 175.510 -0.010 0.000 1.048 141 N CA -0.102 52.950 53.050 0.004 0.000 0.836 141 N CB 1.457 39.950 38.487 0.010 0.000 1.269 141 N HN 0.445 nan 8.380 nan 0.000 0.486 142 G N 1.070 109.856 108.800 -0.024 0.000 2.340 142 G HA2 0.265 4.225 3.960 0.000 0.000 0.245 142 G HA3 0.265 4.225 3.960 0.000 0.000 0.245 142 G C 0.567 175.449 174.900 -0.030 0.000 1.294 142 G CA -0.344 44.730 45.100 -0.043 0.000 0.896 142 G HN 0.676 nan 8.290 nan 0.000 0.522 143 I N 1.445 121.989 120.570 -0.045 0.000 2.519 143 I HA 0.435 4.605 4.170 0.000 0.000 0.287 143 I C -2.034 174.075 176.117 -0.014 0.000 1.047 143 I CA -2.107 59.185 61.300 -0.014 0.000 1.381 143 I CB 1.061 39.063 38.000 0.002 0.000 1.417 143 I HN 0.192 nan 8.210 nan 0.000 0.540 144 P HA 0.024 nan 4.420 nan 0.000 0.267 144 P C 0.123 177.423 177.300 0.001 0.000 1.201 144 P CA -0.101 63.000 63.100 0.002 0.000 0.775 144 P CB 0.502 32.207 31.700 0.009 0.000 0.854 145 Q N 0.566 120.366 119.800 0.001 0.000 2.152 145 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 145 Q C 1.153 177.159 176.000 0.008 0.000 0.985 145 Q CA 1.623 57.428 55.803 0.002 0.000 0.863 145 Q CB -0.269 28.472 28.738 0.005 0.000 0.904 145 Q HN 0.524 nan 8.270 nan 0.000 0.422 146 D N 0.936 121.343 120.400 0.011 0.000 2.117 146 D HA -0.134 4.506 4.640 0.000 0.000 0.197 146 D C 1.176 177.488 176.300 0.020 0.000 0.987 146 D CA 1.118 55.127 54.000 0.015 0.000 0.829 146 D CB -0.306 40.502 40.800 0.015 0.000 0.961 146 D HN 0.209 nan 8.370 nan 0.000 0.460 147 D N -0.195 120.218 120.400 0.023 0.000 2.371 147 D HA -0.044 4.596 4.640 0.000 0.000 0.221 147 D C 2.001 178.326 176.300 0.041 0.000 0.986 147 D CA 0.123 54.143 54.000 0.035 0.000 0.899 147 D CB 0.266 41.090 40.800 0.041 0.000 0.902 147 D HN 0.117 nan 8.370 nan 0.000 0.530 148 V N 1.591 121.521 119.914 0.026 0.000 2.341 148 V HA -0.092 4.028 4.120 0.000 0.000 0.240 148 V C 2.381 178.490 176.094 0.026 0.000 1.035 148 V CA 0.702 63.016 62.300 0.024 0.000 1.033 148 V CB -0.335 31.489 31.823 0.001 0.000 0.678 148 V HN 0.221 nan 8.190 nan 0.000 0.464 149 I N 0.363 120.945 120.570 0.019 0.000 2.454 149 I HA -0.218 3.952 4.170 0.000 0.000 0.254 149 I C 2.142 178.272 176.117 0.022 0.000 1.156 149 I CA 2.088 63.398 61.300 0.017 0.000 1.433 149 I CB -0.992 37.017 38.000 0.014 0.000 1.082 149 I HN 0.576 nan 8.210 nan 0.000 0.432 150 E N 1.178 121.393 120.200 0.026 0.000 2.077 150 E HA -0.239 4.111 4.350 0.000 0.000 0.193 150 E C 1.994 178.614 176.600 0.033 0.000 0.989 150 E CA 1.421 57.838 56.400 0.027 0.000 0.800 150 E CB 0.040 29.757 29.700 0.029 0.000 0.746 150 E HN 0.513 nan 8.360 nan 0.000 0.452 151 E N 0.476 120.703 120.200 0.044 0.000 2.152 151 E HA -0.129 4.221 4.350 0.000 0.000 0.192 151 E C 2.317 178.943 176.600 0.044 0.000 0.983 151 E CA 0.518 56.951 56.400 0.055 0.000 0.818 151 E CB -0.111 29.645 29.700 0.095 0.000 0.758 151 E HN 0.409 nan 8.360 nan 0.000 0.467 152 L N 1.210 122.453 121.223 0.034 0.000 2.191 152 L HA -0.173 4.167 4.340 0.000 0.000 0.212 152 L C 1.942 178.823 176.870 0.018 0.000 1.103 152 L CA 0.766 55.619 54.840 0.021 0.000 0.769 152 L CB -0.320 41.746 42.059 0.011 0.000 0.908 152 L HN 0.071 nan 8.230 nan 0.000 0.438 153 N N -0.099 118.613 118.700 0.021 0.000 2.368 153 N HA -0.059 4.681 4.740 0.000 0.000 0.178 153 N C 1.700 177.224 175.510 0.023 0.000 1.021 153 N CA 0.687 53.749 53.050 0.021 0.000 0.875 153 N CB 0.045 38.544 38.487 0.020 0.000 1.020 153 N HN 0.242 nan 8.380 nan 0.000 0.433 154 K N 0.975 121.389 120.400 0.024 0.000 2.113 154 K HA -0.086 4.234 4.320 0.000 0.000 0.208 154 K C 1.984 178.598 176.600 0.023 0.000 1.047 154 K CA 0.862 57.162 56.287 0.022 0.000 0.928 154 K CB -0.167 32.347 32.500 0.023 0.000 0.716 154 K HN 0.119 nan 8.250 nan 0.000 0.446 155 L N 0.991 122.229 121.223 0.023 0.000 2.005 155 L HA -0.215 4.125 4.340 0.000 0.000 0.207 155 L C 1.993 178.875 176.870 0.020 0.000 1.072 155 L CA 1.130 55.982 54.840 0.019 0.000 0.744 155 L CB -0.476 41.592 42.059 0.015 0.000 0.895 155 L HN 0.185 nan 8.230 nan 0.000 0.433 156 N N -0.039 118.672 118.700 0.017 0.000 2.084 156 N HA -0.174 4.566 4.740 0.000 0.000 0.190 156 N C 1.455 177.005 175.510 0.068 0.000 1.030 156 N CA 1.488 54.553 53.050 0.025 0.000 0.849 156 N CB -0.477 38.026 38.487 0.025 0.000 1.012 156 N HN 0.310 nan 8.380 nan 0.000 0.423 157 D N 0.194 120.622 120.400 0.047 0.000 2.097 157 D HA -0.053 4.587 4.640 0.000 0.000 0.197 157 D C 1.881 178.205 176.300 0.041 0.000 0.984 157 D CA 0.551 54.575 54.000 0.041 0.000 0.826 157 D CB -0.288 40.526 40.800 0.023 0.000 0.973 157 D HN 0.068 nan 8.370 nan 0.000 0.460 158 L N 0.715 121.960 121.223 0.036 0.000 1.972 158 L HA 0.129 4.469 4.340 0.000 0.000 0.209 158 L C 1.121 178.017 176.870 0.043 0.000 1.125 158 L CA 0.372 55.230 54.840 0.029 0.000 0.784 158 L CB -0.764 41.306 42.059 0.019 0.000 0.902 158 L HN 0.051 nan 8.230 nan 0.000 0.444 159 I N 2.362 122.958 120.570 0.045 0.000 2.907 159 I HA -0.036 4.134 4.170 0.000 0.000 0.285 159 I C -1.825 174.355 176.117 0.105 0.000 1.189 159 I CA -1.271 60.061 61.300 0.054 0.000 1.376 159 I CB 0.243 38.266 38.000 0.039 0.000 1.420 159 I HN 0.161 nan 8.210 nan 0.000 0.544 160 P HA 0.181 nan 4.420 nan 0.000 0.270 160 P C -1.453 175.933 177.300 0.144 0.000 1.227 160 P CA 0.308 63.450 63.100 0.069 0.000 0.788 160 P CB 0.471 32.173 31.700 0.003 0.000 0.926 161 H N -3.973 115.091 119.070 -0.010 0.000 2.932 161 H HA 0.468 5.024 4.556 0.000 0.000 0.307 161 H C -1.103 174.213 175.328 -0.019 0.000 1.391 161 H CA -1.039 55.007 56.048 -0.003 0.000 1.130 161 H CB -0.094 29.689 29.762 0.034 0.000 1.836 161 H HN 0.093 nan 8.280 nan 0.000 0.522 162 T N 2.650 117.232 114.554 0.046 0.000 2.853 162 T HA 0.034 4.384 4.350 0.000 0.000 0.298 162 T C 0.025 174.700 174.700 -0.041 0.000 0.978 162 T CA -0.510 61.569 62.100 -0.035 0.000 1.152 162 T CB 0.424 69.255 68.868 -0.062 0.000 0.914 162 T HN 0.387 nan 8.240 nan 0.000 0.539 163 Q N 3.653 123.308 119.800 -0.242 0.000 2.641 163 Q HA 0.024 4.364 4.340 0.000 0.000 0.225 163 Q C 1.193 177.025 176.000 -0.279 0.000 1.309 163 Q CA -0.201 55.382 55.803 -0.368 0.000 0.935 163 Q CB 0.038 28.529 28.738 -0.410 0.000 1.557 163 Q HN 0.878 nan 8.270 nan 0.000 0.563 164 W N 2.134 123.377 121.300 -0.095 0.000 2.436 164 W HA -0.038 4.622 4.660 -0.000 0.000 0.284 164 W C 0.638 177.092 176.519 -0.107 0.000 1.225 164 W CA 0.102 57.379 57.345 -0.114 0.000 1.271 164 W CB -0.310 29.101 29.460 -0.081 0.000 1.114 164 W HN 0.338 nan 8.180 nan 0.000 0.559 165 K N 1.105 121.023 120.400 -0.802 0.000 2.281 165 K HA -0.155 4.165 4.320 0.000 0.000 0.203 165 K C 1.282 177.714 176.600 -0.282 0.000 1.046 165 K CA 1.645 57.548 56.287 -0.640 0.000 0.938 165 K CB -0.165 31.795 32.500 -0.900 0.000 0.737 165 K HN 0.269 nan 8.250 nan 0.000 0.458 166 E N -0.268 119.763 120.200 -0.281 0.000 2.451 166 E HA 0.086 4.436 4.350 0.000 0.000 0.194 166 E C 0.126 176.636 176.600 -0.150 0.000 1.027 166 E CA -0.046 56.239 56.400 -0.193 0.000 0.914 166 E CB 0.737 30.276 29.700 -0.268 0.000 1.054 166 E HN 0.347 nan 8.360 nan 0.000 0.461 167 G N 2.649 111.375 108.800 -0.123 0.000 2.350 167 G HA2 -0.328 3.632 3.960 0.000 0.000 0.298 167 G HA3 -0.328 3.632 3.960 0.000 0.000 0.298 167 G C 0.444 175.268 174.900 -0.127 0.000 1.037 167 G CA 0.468 45.504 45.100 -0.106 0.000 1.074 167 G HN 0.269 nan 8.290 nan 0.000 0.511 168 K N -1.225 119.035 120.400 -0.232 0.000 2.387 168 K HA 0.353 4.673 4.320 0.000 0.000 0.203 168 K C 0.361 176.873 176.600 -0.146 0.000 1.030 168 K CA -0.004 56.095 56.287 -0.314 0.000 1.099 168 K CB 1.415 33.484 32.500 -0.718 0.000 0.863 168 K HN 0.281 nan 8.250 nan 0.000 0.529 169 V N 1.935 121.763 119.914 -0.142 0.000 2.487 169 V HA 0.118 4.238 4.120 0.000 0.000 0.298 169 V C 0.009 175.951 176.094 -0.253 0.000 1.028 169 V CA -1.034 61.183 62.300 -0.138 0.000 0.860 169 V CB 1.701 33.486 31.823 -0.064 0.000 0.991 169 V HN 0.171 nan 8.190 nan 0.000 0.427 170 S N 3.102 118.629 115.700 -0.287 0.000 3.483 170 S HA 0.699 5.169 4.470 0.000 0.000 0.274 170 S C 0.606 175.044 174.600 -0.270 0.000 1.289 170 S CA 0.226 58.212 58.200 -0.358 0.000 0.938 170 S CB 0.129 63.099 63.200 -0.382 0.000 1.453 170 S HN 1.853 nan 8.310 nan 0.000 0.494 171 G N 1.689 110.251 108.800 -0.397 0.000 2.295 171 G HA2 0.402 4.362 3.960 0.000 0.000 0.195 171 G HA3 0.402 4.362 3.960 0.000 0.000 0.195 171 G C 0.201 174.789 174.900 -0.519 0.000 1.269 171 G CA 0.198 44.992 45.100 -0.510 0.000 1.170 171 G HN 1.774 nan 8.290 nan 0.000 0.511 172 A N -2.189 120.469 122.820 -0.270 0.000 4.725 172 A HA -0.128 4.192 4.320 0.000 0.000 0.343 172 A C 1.405 178.850 177.584 -0.232 0.000 1.760 172 A CA 3.430 55.351 52.037 -0.193 0.000 0.747 172 A CB -1.980 16.899 19.000 -0.202 0.000 1.450 172 A HN 2.296 nan 8.150 nan 0.000 0.454 173 V N -0.092 119.633 119.914 -0.315 0.000 2.461 173 V HA 0.449 4.569 4.120 0.000 0.000 0.275 173 V C 0.703 176.682 176.094 -0.191 0.000 1.047 173 V CA 0.725 62.885 62.300 -0.234 0.000 0.955 173 V CB 0.881 32.500 31.823 -0.340 0.000 0.988 173 V HN 0.615 nan 8.190 nan 0.000 0.471 174 Y N 1.961 122.284 120.300 0.038 0.000 2.481 174 Y HA 0.148 4.698 4.550 0.000 0.000 0.258 174 Y C 1.798 177.863 175.900 0.275 0.000 1.103 174 Y CA 0.586 58.772 58.100 0.144 0.000 1.287 174 Y CB 0.323 38.842 38.460 0.098 0.000 1.108 174 Y HN 0.768 nan 8.280 nan 0.000 0.529 175 H N -1.799 117.379 119.070 0.179 0.000 2.654 175 H HA 0.305 4.861 4.556 0.000 0.000 0.170 175 H C 1.792 177.110 175.328 -0.018 0.000 1.045 175 H CA 1.343 57.309 56.048 -0.136 0.000 1.178 175 H CB 0.867 30.413 29.762 -0.360 0.000 1.162 175 H HN 0.129 nan 8.280 nan 0.000 0.399 176 G N 0.368 109.348 108.800 0.299 0.000 2.176 176 G HA2 -0.224 3.736 3.960 0.000 0.000 0.253 176 G HA3 -0.224 3.736 3.960 0.000 0.000 0.253 176 G C 0.737 175.821 174.900 0.308 0.000 0.979 176 G CA 0.621 45.918 45.100 0.328 0.000 0.641 176 G HN 0.780 nan 8.290 nan 0.000 0.530 177 G N 1.090 110.177 108.800 0.479 0.000 2.298 177 G HA2 0.404 4.364 3.960 0.000 0.000 0.263 177 G HA3 0.404 4.364 3.960 0.000 0.000 0.263 177 G C 1.076 176.087 174.900 0.183 0.000 1.229 177 G CA 0.809 46.098 45.100 0.315 0.000 0.976 177 G HN 0.573 nan 8.290 nan 0.000 0.459 178 D N 2.805 123.282 120.400 0.128 0.000 2.158 178 D HA -0.187 4.453 4.640 0.000 0.000 0.197 178 D C 1.017 177.373 176.300 0.093 0.000 0.995 178 D CA 1.571 55.633 54.000 0.102 0.000 0.846 178 D CB -0.081 40.759 40.800 0.067 0.000 0.941 178 D HN 0.356 nan 8.370 nan 0.000 0.456 179 D N 0.601 121.042 120.400 0.069 0.000 2.097 179 D HA -0.067 4.573 4.640 0.000 0.000 0.197 179 D C 2.311 178.647 176.300 0.059 0.000 0.984 179 D CA 0.292 54.321 54.000 0.047 0.000 0.826 179 D CB -0.529 40.283 40.800 0.019 0.000 0.973 179 D HN 0.230 nan 8.370 nan 0.000 0.460 180 L N 0.268 121.494 121.223 0.005 0.000 1.989 180 L HA -0.207 4.133 4.340 0.000 0.000 0.211 180 L C 2.196 179.059 176.870 -0.012 0.000 1.071 180 L CA 0.957 55.748 54.840 -0.082 0.000 0.749 180 L CB -0.164 41.683 42.059 -0.353 0.000 0.890 180 L HN -0.045 nan 8.230 nan 0.000 0.431 181 I N -0.279 120.305 120.570 0.023 0.000 2.145 181 I HA -0.394 3.776 4.170 0.000 0.000 0.244 181 I C 2.434 178.589 176.117 0.063 0.000 1.075 181 I CA 1.857 63.182 61.300 0.042 0.000 1.332 181 I CB -0.711 37.329 38.000 0.067 0.000 1.033 181 I HN 0.354 nan 8.210 nan 0.000 0.410 182 H N -0.034 119.045 119.070 0.015 0.000 2.387 182 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 182 H C 2.226 177.575 175.328 0.036 0.000 1.099 182 H CA 1.732 57.795 56.048 0.025 0.000 1.315 182 H CB -0.056 29.721 29.762 0.024 0.000 1.380 182 H HN 0.302 nan 8.280 nan 0.000 0.513 183 L N 0.537 121.843 121.223 0.138 0.000 1.943 183 L HA -0.257 4.083 4.340 0.000 0.000 0.215 183 L C 2.377 179.283 176.870 0.059 0.000 1.074 183 L CA 2.197 57.096 54.840 0.097 0.000 0.759 183 L CB -0.579 41.523 42.059 0.072 0.000 0.888 183 L HN 0.606 nan 8.230 nan 0.000 0.433 184 Q N -1.800 118.031 119.800 0.052 0.000 2.443 184 Q HA -0.169 4.171 4.340 0.000 0.000 0.213 184 Q C 1.569 177.615 176.000 0.076 0.000 0.982 184 Q CA 1.757 57.603 55.803 0.073 0.000 0.894 184 Q CB -0.535 28.236 28.738 0.054 0.000 0.947 184 Q HN 0.475 nan 8.270 nan 0.000 0.480 185 T N 1.930 116.487 114.554 0.004 0.000 2.852 185 T HA -0.039 4.311 4.350 0.000 0.000 0.256 185 T C 1.855 176.569 174.700 0.022 0.000 1.038 185 T CA 1.165 63.245 62.100 -0.033 0.000 1.141 185 T CB -0.154 68.628 68.868 -0.144 0.000 0.869 185 T HN 0.544 nan 8.240 nan 0.000 0.439 186 I N 1.118 121.654 120.570 -0.058 0.000 2.439 186 I HA 0.198 4.368 4.170 0.000 0.000 0.251 186 I C 2.469 178.649 176.117 0.104 0.000 1.139 186 I CA 1.065 62.363 61.300 -0.004 0.000 1.438 186 I CB -0.822 37.154 38.000 -0.040 0.000 1.085 186 I HN 0.087 nan 8.210 nan 0.000 0.427 187 A N 0.342 123.249 122.820 0.145 0.000 1.933 187 A HA -0.211 4.109 4.320 0.000 0.000 0.218 187 A C 2.402 180.137 177.584 0.252 0.000 1.175 187 A CA 1.790 53.961 52.037 0.222 0.000 0.628 187 A CB -1.429 17.694 19.000 0.205 0.000 0.814 187 A HN 0.688 nan 8.150 nan 0.000 0.444 188 Y N 0.478 120.829 120.300 0.085 0.000 2.165 188 Y HA -0.245 4.305 4.550 0.000 0.000 0.286 188 Y C 2.330 178.264 175.900 0.058 0.000 1.155 188 Y CA 2.376 60.516 58.100 0.065 0.000 1.164 188 Y CB -0.228 38.243 38.460 0.019 0.000 0.978 188 Y HN 0.495 nan 8.280 nan 0.000 0.513 189 E N -0.078 120.223 120.200 0.169 0.000 2.077 189 E HA -0.205 4.145 4.350 0.000 0.000 0.193 189 E C 2.005 178.569 176.600 -0.061 0.000 0.989 189 E CA 1.220 57.651 56.400 0.052 0.000 0.800 189 E CB 0.053 29.803 29.700 0.083 0.000 0.746 189 E HN 0.337 nan 8.360 nan 0.000 0.452 190 K N -0.155 120.228 120.400 -0.030 0.000 2.057 190 K HA -0.150 4.170 4.320 0.000 0.000 0.207 190 K C 0.749 177.080 176.600 -0.448 0.000 1.049 190 K CA 1.228 57.393 56.287 -0.203 0.000 0.931 190 K CB -0.166 32.267 32.500 -0.113 0.000 0.714 190 K HN 0.314 nan 8.250 nan 0.000 0.440 191 Y N -0.681 119.538 120.300 -0.134 0.000 2.669 191 Y HA 0.133 4.683 4.550 0.000 0.000 0.302 191 Y C 1.526 177.221 175.900 -0.343 0.000 1.000 191 Y CA -0.920 57.066 58.100 -0.190 0.000 1.222 191 Y CB -0.165 38.201 38.460 -0.156 0.000 1.209 191 Y HN 0.045 nan 8.280 nan 0.000 0.571 192 C N -0.082 119.025 119.300 -0.322 0.000 2.425 192 C HA -0.113 4.347 4.460 0.000 0.000 0.277 192 C C 2.472 177.259 174.990 -0.338 0.000 1.280 192 C CA 1.821 60.515 59.018 -0.539 0.000 1.744 192 C CB -1.013 26.465 27.740 -0.436 0.000 1.989 192 C HN 0.571 nan 8.230 nan 0.000 0.491 193 V N 0.569 120.344 119.914 -0.231 0.000 3.129 193 V HA 0.360 4.480 4.120 0.000 0.000 0.259 193 V C 1.388 177.213 176.094 -0.448 0.000 1.116 193 V CA 0.633 62.823 62.300 -0.184 0.000 1.127 193 V CB -1.739 30.079 31.823 -0.008 0.000 0.742 193 V HN 0.604 nan 8.190 nan 0.000 0.474 194 A N 2.457 124.892 122.820 -0.642 0.000 2.584 194 A HA 0.237 4.557 4.320 0.000 0.000 0.239 194 A C 0.331 177.415 177.584 -0.834 0.000 1.043 194 A CA 0.985 52.306 52.037 -1.194 0.000 0.756 194 A CB -0.524 18.180 19.000 -0.495 0.000 0.963 194 A HN 0.710 nan 8.150 nan 0.000 0.511 195 N N 1.587 119.721 118.700 -0.945 0.000 2.519 195 N HA 0.224 4.964 4.740 0.000 0.000 0.286 195 N C 0.294 175.830 175.510 0.044 0.000 1.079 195 N CA -0.474 52.464 53.050 -0.187 0.000 0.878 195 N CB 1.429 39.979 38.487 0.105 0.000 1.375 195 N HN 0.580 nan 8.380 nan 0.000 0.514 196 Q N 2.395 122.193 119.800 -0.003 0.000 2.439 196 Q HA 0.039 4.379 4.340 0.000 0.000 0.211 196 Q C 1.396 177.397 176.000 0.001 0.000 0.978 196 Q CA 0.792 56.609 55.803 0.025 0.000 0.897 196 Q CB 0.299 29.035 28.738 -0.004 0.000 0.956 196 Q HN 0.624 nan 8.270 nan 0.000 0.483 197 L N 0.002 121.195 121.223 -0.050 0.000 2.275 197 L HA -0.138 4.202 4.340 0.000 0.000 0.215 197 L C 0.008 176.591 176.870 -0.478 0.000 1.119 197 L CA 0.965 55.625 54.840 -0.300 0.000 0.790 197 L CB 0.066 41.874 42.059 -0.419 0.000 0.919 197 L HN 0.366 nan 8.230 nan 0.000 0.443 198 H N -2.006 117.144 119.070 0.133 0.000 2.541 198 H HA 0.198 4.754 4.556 0.000 0.000 0.246 198 H C -1.905 173.500 175.328 0.128 0.000 1.341 198 H CA -1.598 54.518 56.048 0.114 0.000 1.469 198 H CB 0.682 30.517 29.762 0.122 0.000 1.472 198 H HN -0.084 nan 8.280 nan 0.000 0.503 199 P HA -0.172 nan 4.420 nan 0.000 0.218 199 P C 1.318 178.646 177.300 0.046 0.000 1.149 199 P CA 1.148 64.302 63.100 0.089 0.000 0.817 199 P CB 0.405 32.121 31.700 0.027 0.000 0.785 200 D N -0.655 119.756 120.400 0.019 0.000 2.264 200 D HA -0.087 4.553 4.640 0.000 0.000 0.208 200 D C 1.514 177.755 176.300 -0.099 0.000 0.966 200 D CA 1.099 55.083 54.000 -0.027 0.000 0.864 200 D CB -0.706 40.081 40.800 -0.021 0.000 0.933 200 D HN 0.105 nan 8.370 nan 0.000 0.499 201 V N -0.907 118.903 119.914 -0.173 0.000 2.795 201 V HA 0.096 4.216 4.120 0.000 0.000 0.243 201 V C 0.534 176.225 176.094 -0.672 0.000 1.069 201 V CA 0.452 62.452 62.300 -0.501 0.000 1.089 201 V CB -0.338 31.018 31.823 -0.779 0.000 0.756 201 V HN -0.004 nan 8.190 nan 0.000 0.471 202 F N 0.452 120.425 119.950 0.040 0.000 2.449 202 F HA 0.427 4.954 4.527 0.000 0.000 0.344 202 F C -1.980 173.835 175.800 0.024 0.000 1.180 202 F CA -1.826 56.200 58.000 0.043 0.000 1.209 202 F CB 0.863 39.900 39.000 0.063 0.000 1.440 202 F HN 0.049 nan 8.300 nan 0.000 0.526 203 P HA -0.131 nan 4.420 nan 0.000 0.217 203 P C 1.763 179.085 177.300 0.036 0.000 1.151 203 P CA 1.272 64.404 63.100 0.054 0.000 0.828 203 P CB 0.309 32.019 31.700 0.017 0.000 0.788 204 A N -0.198 122.657 122.820 0.059 0.000 1.917 204 A HA -0.187 4.133 4.320 0.000 0.000 0.219 204 A C 2.326 179.832 177.584 -0.130 0.000 1.182 204 A CA 2.035 54.062 52.037 -0.016 0.000 0.633 204 A CB -1.839 17.219 19.000 0.097 0.000 0.819 204 A HN 0.048 nan 8.150 nan 0.000 0.448 205 V N 0.489 120.370 119.914 -0.056 0.000 2.407 205 V HA -0.243 3.877 4.120 0.000 0.000 0.248 205 V C 2.739 178.778 176.094 -0.092 0.000 1.055 205 V CA 2.120 64.341 62.300 -0.131 0.000 1.049 205 V CB -0.890 30.907 31.823 -0.044 0.000 0.662 205 V HN 0.647 nan 8.190 nan 0.000 0.455 206 R N 1.141 121.625 120.500 -0.026 0.000 2.073 206 R HA -0.216 4.124 4.340 0.000 0.000 0.234 206 R C 2.295 178.566 176.300 -0.047 0.000 1.134 206 R CA 2.275 58.363 56.100 -0.020 0.000 0.952 206 R CB -0.493 29.810 30.300 0.004 0.000 0.850 206 R HN 0.410 nan 8.270 nan 0.000 0.433 207 K N 0.629 120.986 120.400 -0.072 0.000 2.097 207 K HA -0.033 4.287 4.320 0.000 0.000 0.206 207 K C 2.165 178.685 176.600 -0.132 0.000 1.049 207 K CA 1.699 57.936 56.287 -0.083 0.000 0.933 207 K CB -0.242 32.203 32.500 -0.091 0.000 0.717 207 K HN 0.253 nan 8.250 nan 0.000 0.442 208 M N -0.128 119.314 119.600 -0.264 0.000 2.349 208 M HA -0.044 4.436 4.480 0.000 0.000 0.266 208 M C 1.769 178.023 176.300 -0.076 0.000 1.076 208 M CA 1.218 56.272 55.300 -0.409 0.000 1.126 208 M CB -0.052 32.070 32.600 -0.797 0.000 1.392 208 M HN 0.175 nan 8.290 nan 0.000 0.440 209 E N 0.244 120.417 120.200 -0.046 0.000 2.046 209 E HA -0.133 4.217 4.350 0.000 0.000 0.190 209 E C 2.091 178.727 176.600 0.059 0.000 0.982 209 E CA 1.674 58.091 56.400 0.029 0.000 0.800 209 E CB -0.050 29.658 29.700 0.014 0.000 0.756 209 E HN 0.509 nan 8.360 nan 0.000 0.449 210 S N 1.054 116.777 115.700 0.038 0.000 2.419 210 S HA -0.200 4.270 4.470 0.000 0.000 0.235 210 S C 1.748 176.398 174.600 0.083 0.000 1.019 210 S CA 1.119 59.349 58.200 0.051 0.000 0.982 210 S CB -0.258 62.961 63.200 0.031 0.000 0.789 210 S HN 0.241 nan 8.310 nan 0.000 0.490 211 E N 0.791 121.063 120.200 0.121 0.000 2.051 211 E HA -0.004 4.346 4.350 0.000 0.000 0.189 211 E C 2.234 178.960 176.600 0.211 0.000 0.979 211 E CA 0.967 57.484 56.400 0.194 0.000 0.803 211 E CB -0.344 29.551 29.700 0.325 0.000 0.761 211 E HN 0.356 nan 8.360 nan 0.000 0.451 212 V N 1.451 121.515 119.914 0.250 0.000 2.231 212 V HA -0.277 3.843 4.120 0.000 0.000 0.248 212 V C 2.440 178.618 176.094 0.140 0.000 1.054 212 V CA 1.653 64.082 62.300 0.214 0.000 1.015 212 V CB -0.513 31.437 31.823 0.210 0.000 0.638 212 V HN 0.130 nan 8.190 nan 0.000 0.444 213 V N -0.411 119.566 119.914 0.106 0.000 2.392 213 V HA -0.281 3.839 4.120 0.000 0.000 0.249 213 V C 2.661 178.793 176.094 0.064 0.000 1.059 213 V CA 2.371 64.713 62.300 0.069 0.000 1.051 213 V CB -0.751 31.107 31.823 0.059 0.000 0.658 213 V HN 0.625 nan 8.190 nan 0.000 0.455 214 S N -0.599 115.148 115.700 0.078 0.000 2.368 214 S HA -0.202 4.269 4.470 0.000 0.000 0.225 214 S C 1.982 176.627 174.600 0.075 0.000 1.030 214 S CA 1.945 60.185 58.200 0.067 0.000 0.999 214 S CB -0.237 63.008 63.200 0.075 0.000 0.844 214 S HN 0.557 nan 8.310 nan 0.000 0.459 215 M N 0.482 120.142 119.600 0.100 0.000 2.132 215 M HA -0.037 4.443 4.480 0.000 0.000 0.263 215 M C 2.117 178.478 176.300 0.101 0.000 1.065 215 M CA 1.167 56.531 55.300 0.106 0.000 1.122 215 M CB -0.589 32.091 32.600 0.133 0.000 1.365 215 M HN 0.180 nan 8.290 nan 0.000 0.411 216 V N 1.017 120.989 119.914 0.097 0.000 2.407 216 V HA -0.224 3.896 4.120 0.000 0.000 0.248 216 V C 2.326 178.509 176.094 0.148 0.000 1.055 216 V CA 1.490 63.841 62.300 0.085 0.000 1.049 216 V CB -0.730 31.104 31.823 0.019 0.000 0.662 216 V HN 0.459 nan 8.190 nan 0.000 0.455 217 L N -0.475 120.800 121.223 0.087 0.000 2.131 217 L HA -0.131 4.209 4.340 0.000 0.000 0.210 217 L C 2.763 179.702 176.870 0.116 0.000 1.092 217 L CA 1.190 56.078 54.840 0.080 0.000 0.759 217 L CB -0.470 41.589 42.059 0.001 0.000 0.903 217 L HN 0.248 nan 8.230 nan 0.000 0.435 218 R N -0.408 120.140 120.500 0.081 0.000 2.153 218 R HA 0.016 4.356 4.340 0.000 0.000 0.218 218 R C 2.021 178.328 176.300 0.012 0.000 1.072 218 R CA 0.930 57.056 56.100 0.044 0.000 0.990 218 R CB -0.564 29.752 30.300 0.026 0.000 0.889 218 R HN 0.429 nan 8.270 nan 0.000 0.452 219 M N -0.719 118.894 119.600 0.021 0.000 2.296 219 M HA -0.019 4.461 4.480 0.000 0.000 0.265 219 M C 0.643 176.768 176.300 -0.291 0.000 1.064 219 M CA 1.464 56.655 55.300 -0.180 0.000 1.109 219 M CB -0.080 32.384 32.600 -0.225 0.000 1.396 219 M HN -0.063 nan 8.290 nan 0.000 0.430 220 F N 0.146 120.064 119.950 -0.054 0.000 2.653 220 F HA 0.232 4.759 4.527 -0.000 0.000 0.304 220 F C 0.160 176.040 175.800 0.134 0.000 1.092 220 F CA -0.389 57.620 58.000 0.015 0.000 1.279 220 F CB -0.706 38.328 39.000 0.057 0.000 1.044 220 F HN 0.208 nan 8.300 nan 0.000 0.564 221 N N 0.245 119.062 118.700 0.194 0.000 2.738 221 N HA -0.181 4.559 4.740 0.000 0.000 0.249 221 N C 0.045 175.655 175.510 0.168 0.000 1.047 221 N CA 0.037 53.164 53.050 0.129 0.000 0.707 221 N CB -0.894 37.639 38.487 0.077 0.000 0.937 221 N HN 0.308 nan 8.380 nan 0.000 0.545 222 A N 0.380 123.251 122.820 0.086 0.000 2.406 222 A HA 0.411 4.731 4.320 0.000 0.000 0.243 222 A C -1.795 175.675 177.584 -0.191 0.000 1.082 222 A CA -0.816 51.032 52.037 -0.314 0.000 0.786 222 A CB 0.146 18.765 19.000 -0.636 0.000 1.029 222 A HN 0.058 nan 8.150 nan 0.000 0.495 223 P HA -0.000 nan 4.420 nan 0.000 0.258 223 P C 0.752 177.995 177.300 -0.095 0.000 1.187 223 P CA 0.763 63.794 63.100 -0.116 0.000 0.767 223 P CB 0.447 32.077 31.700 -0.117 0.000 0.770 224 S N 0.998 116.666 115.700 -0.052 0.000 2.595 224 S HA -0.110 4.360 4.470 0.000 0.000 0.235 224 S C 0.820 175.402 174.600 -0.030 0.000 0.974 224 S CA 0.910 59.089 58.200 -0.035 0.000 0.942 224 S CB -0.415 62.775 63.200 -0.017 0.000 0.766 224 S HN 0.301 nan 8.310 nan 0.000 0.536 225 D N 2.116 122.495 120.400 -0.036 0.000 2.845 225 D HA 0.055 4.695 4.640 0.000 0.000 0.272 225 D C 2.109 178.389 176.300 -0.032 0.000 1.275 225 D CA 1.858 55.843 54.000 -0.026 0.000 1.029 225 D CB -0.976 39.813 40.800 -0.019 0.000 1.131 225 D HN 0.582 nan 8.370 nan 0.000 0.423 226 T N -1.687 112.842 114.554 -0.042 0.000 3.060 226 T HA 0.239 4.590 4.350 0.000 0.000 0.249 226 T C 1.308 175.967 174.700 -0.069 0.000 1.079 226 T CA -0.056 62.020 62.100 -0.041 0.000 1.013 226 T CB -0.242 68.609 68.868 -0.029 0.000 0.975 226 T HN 0.127 nan 8.240 nan 0.000 0.518 227 G N 2.038 110.770 108.800 -0.114 0.000 2.363 227 G HA2 0.383 4.343 3.960 0.000 0.000 0.285 227 G HA3 0.383 4.343 3.960 0.000 0.000 0.285 227 G C 0.574 175.401 174.900 -0.123 0.000 1.084 227 G CA -0.109 44.874 45.100 -0.195 0.000 1.216 227 G HN 0.817 nan 8.290 nan 0.000 0.429 228 C N 2.034 121.289 119.300 -0.075 0.000 2.651 228 C HA 1.110 5.570 4.460 0.000 0.000 0.416 228 C C 0.895 175.905 174.990 0.033 0.000 1.818 228 C CA -0.147 58.868 59.018 -0.004 0.000 1.790 228 C CB 1.388 29.145 27.740 0.029 0.000 2.048 228 C HN 1.147 nan 8.230 nan 0.000 0.470 229 G N -1.067 107.787 108.800 0.089 0.000 2.430 229 G HA2 0.649 4.609 3.960 0.000 0.000 0.300 229 G HA3 0.649 4.609 3.960 0.000 0.000 0.300 229 G C -1.100 173.878 174.900 0.130 0.000 1.330 229 G CA 0.423 45.591 45.100 0.113 0.000 0.813 229 G HN 1.728 nan 8.290 nan 0.000 0.487 230 T N -1.978 112.641 114.554 0.109 0.000 2.786 230 T HA 0.655 5.005 4.350 0.000 0.000 0.316 230 T C -1.104 173.636 174.700 0.066 0.000 1.503 230 T CA 0.314 62.479 62.100 0.109 0.000 1.019 230 T CB 1.739 70.696 68.868 0.148 0.000 1.415 230 T HN 1.070 nan 8.240 nan 0.000 0.496 231 T N 1.542 116.137 114.554 0.068 0.000 2.925 231 T HA 0.801 5.151 4.350 0.000 0.000 0.285 231 T C -0.155 174.573 174.700 0.046 0.000 1.021 231 T CA 0.189 62.318 62.100 0.048 0.000 1.042 231 T CB 0.996 69.895 68.868 0.051 0.000 1.037 231 T HN 1.124 nan 8.240 nan 0.000 0.481 232 T N -0.287 114.287 114.554 0.033 0.000 2.804 232 T HA 0.578 4.928 4.350 0.000 0.000 0.290 232 T C 1.186 175.913 174.700 0.045 0.000 1.099 232 T CA -0.014 62.107 62.100 0.034 0.000 1.011 232 T CB 1.157 70.037 68.868 0.019 0.000 1.291 232 T HN 0.581 nan 8.240 nan 0.000 0.523 233 S N 0.845 116.573 115.700 0.047 0.000 2.294 233 S HA 0.449 4.919 4.470 0.000 0.000 0.182 233 S C 1.298 175.965 174.600 0.112 0.000 1.053 233 S CA 0.210 58.447 58.200 0.062 0.000 1.161 233 S CB -1.427 61.794 63.200 0.035 0.000 0.890 233 S HN 1.277 nan 8.310 nan 0.000 0.448 234 G N -0.465 108.391 108.800 0.093 0.000 2.504 234 G HA2 0.471 4.431 3.960 0.000 0.000 0.288 234 G HA3 0.471 4.431 3.960 0.000 0.000 0.288 234 G C 0.932 175.912 174.900 0.134 0.000 1.182 234 G CA -0.354 44.846 45.100 0.168 0.000 0.894 234 G HN 0.661 nan 8.290 nan 0.000 0.521 235 G N -0.804 108.100 108.800 0.173 0.000 2.479 235 G HA2 -0.140 3.820 3.960 0.000 0.000 0.220 235 G HA3 -0.140 3.820 3.960 0.000 0.000 0.220 235 G C 1.570 176.416 174.900 -0.090 0.000 1.115 235 G CA 1.619 46.706 45.100 -0.022 0.000 0.757 235 G HN 0.587 nan 8.290 nan 0.000 0.560 236 T N 0.107 114.632 114.554 -0.048 0.000 2.770 236 T HA -0.057 4.293 4.350 0.000 0.000 0.263 236 T C 2.092 176.764 174.700 -0.046 0.000 1.039 236 T CA 1.308 63.372 62.100 -0.059 0.000 1.142 236 T CB -0.113 68.762 68.868 0.013 0.000 0.868 236 T HN 0.513 nan 8.240 nan 0.000 0.435 237 E N 0.673 120.865 120.200 -0.014 0.000 2.160 237 E HA -0.152 4.198 4.350 0.000 0.000 0.195 237 E C 2.340 178.930 176.600 -0.017 0.000 0.991 237 E CA 1.115 57.513 56.400 -0.002 0.000 0.810 237 E CB -0.144 29.561 29.700 0.009 0.000 0.742 237 E HN 0.360 nan 8.360 nan 0.000 0.466 238 S N -0.360 115.315 115.700 -0.042 0.000 2.368 238 S HA -0.137 4.333 4.470 0.000 0.000 0.225 238 S C 1.839 176.379 174.600 -0.101 0.000 1.030 238 S CA 0.873 59.039 58.200 -0.058 0.000 0.999 238 S CB -0.094 63.064 63.200 -0.071 0.000 0.844 238 S HN 0.203 nan 8.310 nan 0.000 0.459 239 L N 1.557 122.673 121.223 -0.179 0.000 2.056 239 L HA 0.113 4.453 4.340 0.000 0.000 0.207 239 L C 2.278 179.006 176.870 -0.237 0.000 1.078 239 L CA 1.384 56.014 54.840 -0.350 0.000 0.749 239 L CB -0.928 40.752 42.059 -0.633 0.000 0.901 239 L HN 0.346 nan 8.230 nan 0.000 0.433 240 L N -1.398 119.781 121.223 -0.074 0.000 2.131 240 L HA -0.214 4.126 4.340 0.000 0.000 0.210 240 L C 2.337 179.235 176.870 0.047 0.000 1.092 240 L CA 0.969 55.876 54.840 0.111 0.000 0.759 240 L CB -0.509 41.695 42.059 0.241 0.000 0.903 240 L HN 0.269 nan 8.230 nan 0.000 0.435 241 L N -0.535 120.691 121.223 0.005 0.000 2.240 241 L HA -0.067 4.273 4.340 0.000 0.000 0.211 241 L C 2.782 179.651 176.870 -0.002 0.000 1.106 241 L CA 0.723 55.570 54.840 0.011 0.000 0.793 241 L CB -0.527 41.555 42.059 0.039 0.000 0.927 241 L HN 0.208 nan 8.230 nan 0.000 0.446 242 A N -1.004 121.771 122.820 -0.076 0.000 1.968 242 A HA -0.150 4.170 4.320 0.000 0.000 0.217 242 A C 2.333 179.845 177.584 -0.119 0.000 1.169 242 A CA 1.250 53.230 52.037 -0.095 0.000 0.638 242 A CB -0.803 17.970 19.000 -0.377 0.000 0.812 242 A HN 0.491 nan 8.150 nan 0.000 0.446 243 C N -1.417 117.779 119.300 -0.174 0.000 2.476 243 C HA 0.021 4.481 4.460 0.000 0.000 0.278 243 C C 2.464 177.248 174.990 -0.342 0.000 1.274 243 C CA 0.925 59.826 59.018 -0.194 0.000 1.713 243 C CB -1.267 26.391 27.740 -0.136 0.000 2.039 243 C HN 0.654 nan 8.230 nan 0.000 0.484 244 L N 1.276 122.193 121.223 -0.510 0.000 2.131 244 L HA -0.083 4.257 4.340 0.000 0.000 0.210 244 L C 2.629 179.378 176.870 -0.201 0.000 1.092 244 L CA 2.095 56.595 54.840 -0.567 0.000 0.759 244 L CB -0.857 40.929 42.059 -0.455 0.000 0.903 244 L HN 0.349 nan 8.230 nan 0.000 0.435 245 S N -0.819 114.826 115.700 -0.092 0.000 2.359 245 S HA -0.186 4.284 4.470 0.000 0.000 0.224 245 S C 2.110 176.701 174.600 -0.016 0.000 1.035 245 S CA 1.342 59.546 58.200 0.008 0.000 1.018 245 S CB -0.396 62.864 63.200 0.100 0.000 0.876 245 S HN 0.646 nan 8.310 nan 0.000 0.448 246 A N 1.148 123.943 122.820 -0.041 0.000 1.930 246 A HA 0.053 4.373 4.320 0.000 0.000 0.215 246 A C 2.106 179.700 177.584 0.016 0.000 1.176 246 A CA 1.525 53.555 52.037 -0.012 0.000 0.632 246 A CB -0.607 18.382 19.000 -0.019 0.000 0.819 246 A HN 0.640 nan 8.150 nan 0.000 0.445 247 K N -0.781 119.586 120.400 -0.056 0.000 2.002 247 K HA -0.124 4.196 4.320 0.000 0.000 0.209 247 K C 1.454 178.053 176.600 -0.001 0.000 1.048 247 K CA 1.742 58.002 56.287 -0.046 0.000 0.930 247 K CB -0.205 32.215 32.500 -0.133 0.000 0.714 247 K HN 0.329 nan 8.250 nan 0.000 0.438 248 M N -0.017 119.581 119.600 -0.003 0.000 2.618 248 M HA -0.030 4.450 4.480 0.000 0.000 0.240 248 M C 1.360 177.643 176.300 -0.027 0.000 1.123 248 M CA 0.743 56.071 55.300 0.046 0.000 1.060 248 M CB -0.630 32.037 32.600 0.112 0.000 1.535 248 M HN 0.241 nan 8.290 nan 0.000 0.507 249 Y N 0.955 121.092 120.300 -0.272 0.000 2.239 249 Y HA 0.235 4.785 4.550 0.000 0.000 0.293 249 Y C 2.312 178.208 175.900 -0.007 0.000 1.126 249 Y CA 1.435 59.289 58.100 -0.411 0.000 1.128 249 Y CB -0.091 38.092 38.460 -0.463 0.000 1.066 249 Y HN 0.129 nan 8.280 nan 0.000 0.516 250 A N 0.110 123.005 122.820 0.125 0.000 2.121 250 A HA -0.082 4.238 4.320 0.000 0.000 0.218 250 A C 1.966 179.561 177.584 0.018 0.000 1.154 250 A CA 1.220 53.303 52.037 0.076 0.000 0.679 250 A CB -0.971 18.101 19.000 0.119 0.000 0.795 250 A HN 0.571 nan 8.150 nan 0.000 0.458 251 L N -1.855 119.379 121.223 0.019 0.000 2.591 251 L HA 0.079 4.419 4.340 0.000 0.000 0.228 251 L C 1.792 178.664 176.870 0.003 0.000 1.133 251 L CA 0.652 55.500 54.840 0.014 0.000 0.880 251 L CB -0.080 41.999 42.059 0.033 0.000 1.033 251 L HN 0.698 nan 8.230 nan 0.000 0.450 252 H N -2.771 116.203 119.070 -0.161 0.000 2.927 252 H HA 0.117 4.673 4.556 0.000 0.000 0.255 252 H C 1.681 176.749 175.328 -0.434 0.000 0.974 252 H CA 0.286 56.172 56.048 -0.269 0.000 1.199 252 H CB 0.549 30.140 29.762 -0.285 0.000 1.447 252 H HN 0.234 nan 8.280 nan 0.000 0.467 253 H N -0.728 118.217 119.070 -0.208 0.000 2.740 253 H HA 0.350 4.906 4.556 0.000 0.000 0.265 253 H C 0.986 176.229 175.328 -0.141 0.000 0.978 253 H CA 0.345 56.262 56.048 -0.219 0.000 1.198 253 H CB 1.140 30.695 29.762 -0.345 0.000 1.467 253 H HN 0.298 nan 8.280 nan 0.000 0.511 254 R N -0.684 119.804 120.500 -0.020 0.000 2.582 254 R HA 0.166 4.506 4.340 0.000 0.000 0.285 254 R C 0.742 177.028 176.300 -0.023 0.000 0.940 254 R CA 0.416 56.512 56.100 -0.006 0.000 1.072 254 R CB 1.406 31.721 30.300 0.025 0.000 1.527 254 R HN 0.172 nan 8.270 nan 0.000 0.538 255 G N 2.813 111.587 108.800 -0.042 0.000 2.350 255 G HA2 -0.264 3.696 3.960 0.000 0.000 0.298 255 G HA3 -0.264 3.696 3.960 0.000 0.000 0.298 255 G C -0.022 174.872 174.900 -0.009 0.000 1.037 255 G CA 0.056 45.134 45.100 -0.036 0.000 1.074 255 G HN 0.250 nan 8.290 nan 0.000 0.511 256 I N 0.911 121.483 120.570 0.004 0.000 2.347 256 I HA 0.111 4.281 4.170 0.000 0.000 0.294 256 I C 1.793 177.920 176.117 0.016 0.000 1.090 256 I CA 0.410 61.719 61.300 0.014 0.000 1.314 256 I CB 1.090 39.104 38.000 0.023 0.000 1.423 256 I HN 0.278 nan 8.210 nan 0.000 0.503 257 T N 4.324 118.886 114.554 0.014 0.000 2.995 257 T HA -0.025 4.325 4.350 0.000 0.000 0.269 257 T C 0.822 175.535 174.700 0.021 0.000 1.091 257 T CA 1.131 63.241 62.100 0.017 0.000 1.128 257 T CB -0.009 68.867 68.868 0.013 0.000 0.891 257 T HN 0.446 nan 8.240 nan 0.000 0.492 258 E N 2.376 122.588 120.200 0.019 0.000 2.916 258 E HA 0.323 4.673 4.350 0.000 0.000 0.217 258 E C -2.750 173.863 176.600 0.020 0.000 1.100 258 E CA -2.396 54.016 56.400 0.020 0.000 0.891 258 E CB 1.222 30.930 29.700 0.015 0.000 1.311 258 E HN 0.360 nan 8.360 nan 0.000 0.421 259 P HA -0.034 nan 4.420 nan 0.000 0.265 259 P C -0.246 177.064 177.300 0.016 0.000 1.187 259 P CA 0.481 63.595 63.100 0.024 0.000 0.766 259 P CB 0.693 32.411 31.700 0.030 0.000 0.820 260 E N 2.497 122.702 120.200 0.008 0.000 2.302 260 E HA 0.431 4.781 4.350 0.000 0.000 0.263 260 E C -1.647 174.944 176.600 -0.015 0.000 0.897 260 E CA -0.772 55.623 56.400 -0.009 0.000 0.809 260 E CB 0.828 30.520 29.700 -0.015 0.000 1.270 260 E HN 0.202 nan 8.360 nan 0.000 0.410 261 I N 6.262 126.817 120.570 -0.024 0.000 2.377 261 I HA 0.434 4.604 4.170 0.000 0.000 0.293 261 I C -0.935 175.137 176.117 -0.074 0.000 0.987 261 I CA -0.905 60.378 61.300 -0.028 0.000 1.185 261 I CB 1.100 39.104 38.000 0.007 0.000 1.341 261 I HN 0.505 nan 8.210 nan 0.000 0.455 262 I N 5.313 125.841 120.570 -0.070 0.000 2.465 262 I HA 0.982 5.152 4.170 0.000 0.000 0.291 262 I C -0.778 175.278 176.117 -0.101 0.000 1.014 262 I CA -0.573 60.670 61.300 -0.094 0.000 1.093 262 I CB 1.685 39.666 38.000 -0.032 0.000 1.267 262 I HN 0.721 nan 8.210 nan 0.000 0.431 263 A N 5.385 128.128 122.820 -0.127 0.000 2.612 263 A HA 0.872 5.192 4.320 0.000 0.000 0.293 263 A C -3.055 174.495 177.584 -0.056 0.000 1.075 263 A CA -1.496 50.451 52.037 -0.150 0.000 0.680 263 A CB 1.469 20.274 19.000 -0.325 0.000 1.279 263 A HN 0.557 nan 8.150 nan 0.000 0.411 264 P HA 0.165 nan 4.420 nan 0.000 0.269 264 P C 1.319 178.682 177.300 0.104 0.000 1.217 264 P CA 0.233 63.364 63.100 0.051 0.000 0.783 264 P CB 0.425 32.154 31.700 0.048 0.000 0.898 265 V N -0.949 119.045 119.914 0.133 0.000 2.913 265 V HA -0.134 3.986 4.120 0.000 0.000 0.260 265 V C 1.694 177.863 176.094 0.125 0.000 1.098 265 V CA 2.208 64.586 62.300 0.130 0.000 1.121 265 V CB -1.749 30.115 31.823 0.069 0.000 0.714 265 V HN 0.585 nan 8.190 nan 0.000 0.487 266 T N 0.046 114.688 114.554 0.146 0.000 3.169 266 T HA 0.482 4.832 4.350 0.000 0.000 0.250 266 T C 1.000 175.810 174.700 0.184 0.000 1.111 266 T CA 0.548 62.759 62.100 0.185 0.000 1.010 266 T CB -0.758 68.258 68.868 0.247 0.000 0.984 266 T HN 0.876 nan 8.240 nan 0.000 0.537 267 A N 0.803 123.713 122.820 0.150 0.000 2.251 267 A HA 0.325 4.645 4.320 0.000 0.000 0.277 267 A C 0.372 178.153 177.584 0.328 0.000 1.313 267 A CA -0.240 51.902 52.037 0.176 0.000 0.813 267 A CB -0.109 18.889 19.000 -0.003 0.000 1.210 267 A HN 0.644 nan 8.150 nan 0.000 0.509 268 H N -1.914 117.429 119.070 0.456 0.000 2.616 268 H HA 0.509 5.065 4.556 0.000 0.000 0.353 268 H C 1.015 176.509 175.328 0.277 0.000 1.170 268 H CA 0.029 56.272 56.048 0.326 0.000 1.212 268 H CB 1.914 31.841 29.762 0.275 0.000 1.653 268 H HN 0.584 nan 8.280 nan 0.000 0.537 269 A N 2.530 125.240 122.820 -0.183 0.000 2.125 269 A HA -0.094 4.226 4.320 0.000 0.000 0.219 269 A C 2.229 179.894 177.584 0.135 0.000 1.156 269 A CA 1.383 53.402 52.037 -0.029 0.000 0.671 269 A CB -0.896 17.992 19.000 -0.186 0.000 0.794 269 A HN 0.834 nan 8.150 nan 0.000 0.459 270 G N -0.987 107.986 108.800 0.287 0.000 2.450 270 G HA2 -0.162 3.798 3.960 0.000 0.000 0.220 270 G HA3 -0.162 3.798 3.960 0.000 0.000 0.220 270 G C 1.233 176.061 174.900 -0.120 0.000 1.130 270 G CA 1.096 46.205 45.100 0.016 0.000 0.760 270 G HN 0.532 nan 8.290 nan 0.000 0.557 271 F N 0.956 120.990 119.950 0.140 0.000 2.416 271 F HA 0.143 4.669 4.527 -0.000 0.000 0.296 271 F C 2.105 177.949 175.800 0.074 0.000 1.099 271 F CA 0.775 58.827 58.000 0.087 0.000 1.427 271 F CB 0.076 39.116 39.000 0.067 0.000 1.079 271 F HN 0.034 nan 8.300 nan 0.000 0.536 272 D N 0.147 120.688 120.400 0.236 0.000 2.277 272 D HA -0.077 4.563 4.640 0.000 0.000 0.208 272 D C 1.922 178.260 176.300 0.064 0.000 0.962 272 D CA 0.863 54.945 54.000 0.136 0.000 0.865 272 D CB -0.176 40.693 40.800 0.116 0.000 0.939 272 D HN 0.191 nan 8.370 nan 0.000 0.510 273 K N 0.577 121.013 120.400 0.061 0.000 2.031 273 K HA 0.057 4.377 4.320 0.000 0.000 0.205 273 K C 2.161 178.786 176.600 0.041 0.000 1.049 273 K CA 0.955 57.226 56.287 -0.028 0.000 0.939 273 K CB -0.095 32.494 32.500 0.148 0.000 0.717 273 K HN 0.032 nan 8.250 nan 0.000 0.438 274 A N 1.761 124.730 122.820 0.249 0.000 1.917 274 A HA -0.211 4.109 4.320 0.000 0.000 0.219 274 A C 2.377 180.202 177.584 0.401 0.000 1.182 274 A CA 2.133 54.459 52.037 0.481 0.000 0.633 274 A CB -0.785 18.473 19.000 0.430 0.000 0.819 274 A HN 0.366 nan 8.150 nan 0.000 0.448 275 A N -1.761 121.190 122.820 0.218 0.000 1.933 275 A HA -0.076 4.244 4.320 0.000 0.000 0.218 275 A C 2.136 179.786 177.584 0.109 0.000 1.175 275 A CA 1.703 53.831 52.037 0.151 0.000 0.628 275 A CB -0.696 18.357 19.000 0.089 0.000 0.814 275 A HN 0.792 nan 8.150 nan 0.000 0.444 276 Y N -0.815 119.415 120.300 -0.117 0.000 2.184 276 Y HA -0.151 4.400 4.550 0.001 0.000 0.290 276 Y C 2.055 177.822 175.900 -0.222 0.000 1.129 276 Y CA 1.497 59.456 58.100 -0.234 0.000 1.144 276 Y CB -0.494 37.710 38.460 -0.426 0.000 0.995 276 Y HN 0.342 nan 8.280 nan 0.000 0.513 277 Y N -1.116 119.020 120.300 -0.274 0.000 2.130 277 Y HA -0.096 4.454 4.550 0.000 0.000 0.287 277 Y C 2.043 177.673 175.900 -0.450 0.000 1.124 277 Y CA 1.489 59.268 58.100 -0.534 0.000 1.118 277 Y CB -1.310 36.767 38.460 -0.638 0.000 0.994 277 Y HN 0.036 nan 8.280 nan 0.000 0.497 278 F N -0.227 119.775 119.950 0.087 0.000 2.802 278 F HA 0.238 4.765 4.527 -0.000 0.000 0.300 278 F C 1.895 177.699 175.800 0.007 0.000 1.168 278 F CA 0.711 58.736 58.000 0.042 0.000 1.433 278 F CB -0.759 38.275 39.000 0.056 0.000 1.115 278 F HN 0.182 nan 8.300 nan 0.000 0.582 279 G N 0.850 109.708 108.800 0.097 0.000 2.221 279 G HA2 -0.331 3.629 3.960 0.000 0.000 0.265 279 G HA3 -0.331 3.629 3.960 0.000 0.000 0.265 279 G C 0.274 175.223 174.900 0.081 0.000 1.041 279 G CA 0.060 45.191 45.100 0.052 0.000 0.807 279 G HN 0.294 nan 8.290 nan 0.000 0.502 280 M N -0.829 118.841 119.600 0.117 0.000 2.283 280 M HA 0.377 4.857 4.480 0.000 0.000 0.314 280 M C 0.762 177.091 176.300 0.047 0.000 1.153 280 M CA -0.336 55.015 55.300 0.084 0.000 1.084 280 M CB 1.039 33.698 32.600 0.099 0.000 1.468 280 M HN 0.103 nan 8.290 nan 0.000 0.474 281 K N 2.315 122.726 120.400 0.018 0.000 2.268 281 K HA 0.353 4.673 4.320 0.000 0.000 0.276 281 K C -1.632 174.936 176.600 -0.053 0.000 1.080 281 K CA -0.550 55.728 56.287 -0.015 0.000 0.910 281 K CB 0.617 33.104 32.500 -0.023 0.000 1.163 281 K HN 0.486 nan 8.250 nan 0.000 0.465 282 L N 5.293 126.468 121.223 -0.081 0.000 2.265 282 L HA 0.331 4.671 4.340 0.000 0.000 0.288 282 L C -0.746 175.931 176.870 -0.321 0.000 1.058 282 L CA 0.099 54.832 54.840 -0.178 0.000 0.809 282 L CB 0.707 42.664 42.059 -0.171 0.000 1.179 282 L HN 0.563 nan 8.230 nan 0.000 0.429 283 R N 4.190 124.482 120.500 -0.347 0.000 2.360 283 R HA 0.364 4.704 4.340 0.000 0.000 0.318 283 R C -0.983 175.066 176.300 -0.417 0.000 0.950 283 R CA -0.822 55.040 56.100 -0.397 0.000 0.837 283 R CB 0.978 31.040 30.300 -0.397 0.000 1.165 283 R HN 0.696 nan 8.270 nan 0.000 0.458 284 H N 0.259 119.233 119.070 -0.159 0.000 2.582 284 H HA 0.251 4.807 4.556 0.001 0.000 0.345 284 H C -0.241 175.037 175.328 -0.083 0.000 1.104 284 H CA -0.307 55.687 56.048 -0.091 0.000 1.390 284 H CB 1.569 31.301 29.762 -0.050 0.000 1.461 284 H HN 0.145 nan 8.280 nan 0.000 0.551 285 V N 2.803 122.794 119.914 0.128 0.000 2.540 285 V HA 0.251 4.371 4.120 0.000 0.000 0.302 285 V C -0.362 175.822 176.094 0.150 0.000 1.035 285 V CA -0.756 61.661 62.300 0.196 0.000 0.873 285 V CB 1.456 33.436 31.823 0.262 0.000 0.992 285 V HN 0.791 nan 8.190 nan 0.000 0.428 286 E N 4.250 124.535 120.200 0.141 0.000 2.435 286 E HA 0.469 4.819 4.350 0.000 0.000 0.254 286 E C -0.384 176.255 176.600 0.065 0.000 1.289 286 E CA 0.107 56.559 56.400 0.087 0.000 0.983 286 E CB 0.435 30.175 29.700 0.067 0.000 1.010 286 E HN 0.668 nan 8.360 nan 0.000 0.509 287 L N -0.192 121.050 121.223 0.032 0.000 2.235 287 L HA 0.407 4.747 4.340 0.000 0.000 0.260 287 L C -0.284 176.558 176.870 -0.047 0.000 1.025 287 L CA -1.244 53.602 54.840 0.009 0.000 0.836 287 L CB 1.175 43.249 42.059 0.025 0.000 1.395 287 L HN 0.344 nan 8.230 nan 0.000 0.443 288 D N 0.709 121.070 120.400 -0.066 0.000 2.325 288 D HA 0.179 4.819 4.640 0.000 0.000 0.251 288 D C -1.848 174.300 176.300 -0.253 0.000 1.196 288 D CA -1.856 52.079 54.000 -0.109 0.000 0.866 288 D CB 1.569 42.332 40.800 -0.063 0.000 1.101 288 D HN 0.102 nan 8.370 nan 0.000 0.476 289 P HA -0.114 nan 4.420 nan 0.000 0.222 289 P C 1.020 177.996 177.300 -0.540 0.000 1.142 289 P CA 0.970 63.821 63.100 -0.415 0.000 0.788 289 P CB 0.361 31.933 31.700 -0.214 0.000 0.767 290 T N -3.180 111.185 114.554 -0.314 0.000 2.988 290 T HA -0.021 4.329 4.350 0.000 0.000 0.240 290 T C 1.803 176.490 174.700 -0.022 0.000 1.014 290 T CA 1.534 63.544 62.100 -0.152 0.000 1.155 290 T CB -0.817 68.018 68.868 -0.054 0.000 0.872 290 T HN -0.024 nan 8.240 nan 0.000 0.440 291 T N -0.720 113.832 114.554 -0.004 0.000 3.065 291 T HA 0.133 4.483 4.350 0.000 0.000 0.252 291 T C 0.276 175.135 174.700 0.264 0.000 1.099 291 T CA 0.422 62.604 62.100 0.137 0.000 1.063 291 T CB -0.543 68.370 68.868 0.075 0.000 0.948 291 T HN 0.605 nan 8.240 nan 0.000 0.506 292 Y N 0.539 120.827 120.300 -0.019 0.000 4.851 292 Y HA -0.264 4.285 4.550 -0.001 0.000 0.235 292 Y C 0.959 176.858 175.900 -0.000 0.000 0.998 292 Y CA 0.518 58.591 58.100 -0.044 0.000 1.980 292 Y CB -2.064 36.326 38.460 -0.117 0.000 1.561 292 Y HN 0.396 nan 8.280 nan 0.000 0.585 293 Q N -0.392 119.482 119.800 0.124 0.000 2.306 293 Q HA 0.462 4.803 4.340 0.000 0.000 0.175 293 Q C 0.221 176.263 176.000 0.069 0.000 1.107 293 Q CA -0.156 55.706 55.803 0.100 0.000 1.170 293 Q CB 0.592 29.377 28.738 0.078 0.000 1.376 293 Q HN 0.076 nan 8.270 nan 0.000 0.618 294 V N 0.945 120.894 119.914 0.059 0.000 2.472 294 V HA 0.067 4.187 4.120 0.000 0.000 0.290 294 V C -0.432 175.680 176.094 0.030 0.000 1.037 294 V CA -0.639 61.690 62.300 0.048 0.000 0.908 294 V CB 1.519 33.371 31.823 0.048 0.000 0.985 294 V HN 0.592 nan 8.190 nan 0.000 0.454 295 D N 3.409 123.823 120.400 0.023 0.000 2.359 295 D HA 0.166 4.806 4.640 0.000 0.000 0.250 295 D C 0.669 176.970 176.300 0.002 0.000 1.264 295 D CA -0.196 53.808 54.000 0.006 0.000 0.911 295 D CB 1.086 41.885 40.800 -0.002 0.000 1.056 295 D HN 0.350 nan 8.370 nan 0.000 0.499 296 L N 3.086 124.310 121.223 0.001 0.000 2.633 296 L HA 0.160 4.500 4.340 0.000 0.000 0.235 296 L C 2.263 179.121 176.870 -0.020 0.000 1.163 296 L CA 0.771 55.612 54.840 0.001 0.000 0.859 296 L CB -0.165 41.901 42.059 0.012 0.000 0.973 296 L HN 0.505 nan 8.230 nan 0.000 0.451 297 G N -0.727 108.050 108.800 -0.039 0.000 2.486 297 G HA2 -0.083 3.877 3.960 0.000 0.000 0.210 297 G HA3 -0.083 3.877 3.960 0.000 0.000 0.210 297 G C 1.635 176.448 174.900 -0.145 0.000 1.168 297 G CA -0.137 44.922 45.100 -0.068 0.000 0.820 297 G HN 0.273 nan 8.290 nan 0.000 0.544 298 K N 0.687 120.996 120.400 -0.152 0.000 2.209 298 K HA -0.064 4.257 4.320 0.000 0.000 0.204 298 K C 2.643 178.922 176.600 -0.535 0.000 1.048 298 K CA 1.382 57.491 56.287 -0.296 0.000 0.940 298 K CB -0.200 32.236 32.500 -0.106 0.000 0.729 298 K HN 0.369 nan 8.250 nan 0.000 0.451 299 V N -0.734 119.051 119.914 -0.215 0.000 2.427 299 V HA -0.202 3.918 4.120 0.000 0.000 0.248 299 V C 1.769 177.733 176.094 -0.216 0.000 1.051 299 V CA 1.360 63.601 62.300 -0.098 0.000 1.048 299 V CB -0.528 31.303 31.823 0.013 0.000 0.666 299 V HN 0.140 nan 8.190 nan 0.000 0.456 300 K N 0.810 121.079 120.400 -0.219 0.000 2.152 300 K HA -0.104 4.216 4.320 0.000 0.000 0.206 300 K C 2.024 178.455 176.600 -0.282 0.000 1.048 300 K CA 1.691 57.853 56.287 -0.208 0.000 0.933 300 K CB -0.294 32.157 32.500 -0.083 0.000 0.721 300 K HN 0.501 nan 8.250 nan 0.000 0.447 301 K N -0.108 120.022 120.400 -0.450 0.000 2.525 301 K HA -0.017 4.303 4.320 0.000 0.000 0.192 301 K C 0.353 176.720 176.600 -0.389 0.000 1.029 301 K CA 0.492 56.499 56.287 -0.466 0.000 1.029 301 K CB 0.215 32.365 32.500 -0.582 0.000 0.814 301 K HN 0.081 nan 8.250 nan 0.000 0.503 302 F N -0.199 119.697 119.950 -0.090 0.000 2.746 302 F HA 0.239 4.766 4.527 -0.000 0.000 0.320 302 F C 0.344 176.070 175.800 -0.125 0.000 1.097 302 F CA -1.398 56.550 58.000 -0.087 0.000 1.195 302 F CB -0.002 38.956 39.000 -0.070 0.000 1.056 302 F HN -0.195 nan 8.300 nan 0.000 0.562 303 I N 2.594 123.116 120.570 -0.079 0.000 2.664 303 I HA -0.020 4.151 4.170 0.000 0.000 0.284 303 I C 0.160 176.221 176.117 -0.092 0.000 1.154 303 I CA 0.435 61.613 61.300 -0.204 0.000 1.402 303 I CB -0.604 37.025 38.000 -0.618 0.000 1.395 303 I HN 0.061 nan 8.210 nan 0.000 0.545 304 N N 5.133 123.810 118.700 -0.038 0.000 2.701 304 N HA 0.337 5.077 4.740 0.000 0.000 0.290 304 N C 0.522 176.039 175.510 0.011 0.000 1.338 304 N CA -0.836 52.213 53.050 -0.001 0.000 0.799 304 N CB 0.712 39.208 38.487 0.014 0.000 1.491 304 N HN 0.415 nan 8.380 nan 0.000 0.540 305 K N -0.644 119.769 120.400 0.021 0.000 2.525 305 K HA 0.172 4.492 4.320 0.000 0.000 0.192 305 K C -0.213 176.402 176.600 0.026 0.000 1.029 305 K CA 0.948 57.252 56.287 0.028 0.000 1.029 305 K CB 0.041 32.557 32.500 0.027 0.000 0.814 305 K HN 0.198 nan 8.250 nan 0.000 0.503 306 N N 0.585 119.296 118.700 0.019 0.000 2.227 306 N HA 0.009 4.749 4.740 0.000 0.000 0.196 306 N C -0.486 175.034 175.510 0.017 0.000 1.142 306 N CA 0.188 53.249 53.050 0.018 0.000 0.887 306 N CB 0.701 39.195 38.487 0.011 0.000 1.022 306 N HN 0.050 nan 8.380 nan 0.000 0.500 307 T N 1.079 115.641 114.554 0.013 0.000 2.867 307 T HA 0.130 4.480 4.350 0.000 0.000 0.297 307 T C 1.640 176.357 174.700 0.028 0.000 0.989 307 T CA 0.022 62.127 62.100 0.009 0.000 1.159 307 T CB 1.139 70.003 68.868 -0.008 0.000 0.928 307 T HN 0.080 nan 8.240 nan 0.000 0.538 308 V N 1.780 121.710 119.914 0.028 0.000 3.604 308 V HA 0.633 4.753 4.120 0.000 0.000 0.277 308 V C 0.060 176.178 176.094 0.039 0.000 1.399 308 V CA -0.068 62.260 62.300 0.047 0.000 1.034 308 V CB -0.312 31.536 31.823 0.041 0.000 0.824 308 V HN 0.663 nan 8.190 nan 0.000 0.439 309 L N 1.077 122.314 121.223 0.023 0.000 2.731 309 L HA 0.572 4.912 4.340 0.000 0.000 0.256 309 L C -1.961 174.916 176.870 0.011 0.000 0.947 309 L CA -0.808 54.044 54.840 0.021 0.000 0.914 309 L CB 2.202 44.272 42.059 0.018 0.000 1.470 309 L HN 0.350 nan 8.230 nan 0.000 0.421 310 L N 2.152 123.385 121.223 0.016 0.000 2.346 310 L HA 0.939 5.280 4.340 0.000 0.000 0.276 310 L C -1.297 175.570 176.870 -0.006 0.000 1.006 310 L CA -0.792 54.047 54.840 -0.001 0.000 0.817 310 L CB 1.856 43.920 42.059 0.010 0.000 1.272 310 L HN 0.306 nan 8.230 nan 0.000 0.421 311 V N 1.352 121.226 119.914 -0.067 0.000 2.769 311 V HA 0.844 4.964 4.120 0.000 0.000 0.312 311 V C 0.495 176.529 176.094 -0.100 0.000 1.058 311 V CA -0.202 62.031 62.300 -0.112 0.000 0.952 311 V CB 1.730 33.302 31.823 -0.419 0.000 1.019 311 V HN 0.990 nan 8.190 nan 0.000 0.445 312 G N 0.991 109.751 108.800 -0.066 0.000 3.113 312 G HA2 0.409 4.369 3.960 0.000 0.000 0.301 312 G HA3 0.409 4.369 3.960 0.000 0.000 0.301 312 G C -0.405 174.485 174.900 -0.015 0.000 1.606 312 G CA -0.305 44.771 45.100 -0.040 0.000 1.060 312 G HN 0.581 nan 8.290 nan 0.000 0.540 313 S N 0.543 116.248 115.700 0.007 0.000 2.546 313 S HA 0.468 4.938 4.470 0.000 0.000 0.290 313 S C 0.575 175.211 174.600 0.060 0.000 1.262 313 S CA 0.532 58.778 58.200 0.078 0.000 1.083 313 S CB 1.111 64.392 63.200 0.135 0.000 0.859 313 S HN 1.394 nan 8.310 nan 0.000 0.495 314 A N 5.549 128.387 122.820 0.031 0.000 2.768 314 A HA 0.617 4.937 4.320 0.000 0.000 0.298 314 A C -3.084 174.440 177.584 -0.100 0.000 1.159 314 A CA -1.358 50.662 52.037 -0.028 0.000 0.783 314 A CB 0.860 19.834 19.000 -0.043 0.000 1.333 314 A HN 0.485 nan 8.150 nan 0.000 0.412 315 P HA 0.384 nan 4.420 nan 0.000 0.280 315 P C -0.356 177.005 177.300 0.102 0.000 1.272 315 P CA -0.542 62.537 63.100 -0.035 0.000 0.819 315 P CB 0.817 32.456 31.700 -0.101 0.000 1.122 316 N N -0.426 118.376 118.700 0.169 0.000 2.445 316 N HA 0.102 4.842 4.740 0.000 0.000 0.264 316 N C 0.375 176.063 175.510 0.297 0.000 1.227 316 N CA -0.361 52.839 53.050 0.249 0.000 0.963 316 N CB -0.031 38.604 38.487 0.246 0.000 1.188 316 N HN 0.255 nan 8.380 nan 0.000 0.491 317 F N 0.661 120.750 119.950 0.231 0.000 2.128 317 F HA 0.169 4.696 4.527 -0.000 0.000 0.295 317 F C -0.950 174.950 175.800 0.166 0.000 1.100 317 F CA 0.649 58.799 58.000 0.250 0.000 1.260 317 F CB -0.815 38.360 39.000 0.292 0.000 1.009 317 F HN 0.451 nan 8.300 nan 0.000 0.476 318 P HA -0.174 nan 4.420 nan 0.000 0.214 318 P C 0.880 177.962 177.300 -0.364 0.000 1.163 318 P CA 2.008 64.982 63.100 -0.210 0.000 0.883 318 P CB -0.096 31.441 31.700 -0.272 0.000 0.788 319 H N -3.428 115.729 119.070 0.145 0.000 2.893 319 H HA 0.321 4.877 4.556 -0.001 0.000 0.270 319 H C 1.059 176.492 175.328 0.176 0.000 1.095 319 H CA 0.685 56.815 56.048 0.138 0.000 1.186 319 H CB 0.169 29.977 29.762 0.077 0.000 1.562 319 H HN 0.133 nan 8.280 nan 0.000 0.536 320 G N 2.609 111.567 108.800 0.264 0.000 2.305 320 G HA2 -0.267 3.693 3.960 0.000 0.000 0.287 320 G HA3 -0.267 3.693 3.960 0.000 0.000 0.287 320 G C 0.347 175.415 174.900 0.279 0.000 1.036 320 G CA 0.694 45.932 45.100 0.229 0.000 0.887 320 G HN 0.568 nan 8.290 nan 0.000 0.505 321 I N -2.799 117.932 120.570 0.267 0.000 2.418 321 I HA 0.808 4.978 4.170 0.000 0.000 0.287 321 I C 0.388 176.646 176.117 0.235 0.000 1.008 321 I CA -1.153 60.309 61.300 0.270 0.000 1.104 321 I CB 1.961 40.089 38.000 0.212 0.000 1.264 321 I HN 0.285 nan 8.210 nan 0.000 0.438 322 A N 4.910 127.902 122.820 0.287 0.000 2.451 322 A HA 0.234 4.554 4.320 0.000 0.000 0.266 322 A C -0.008 177.659 177.584 0.140 0.000 1.119 322 A CA -0.210 51.934 52.037 0.178 0.000 0.786 322 A CB -0.192 18.935 19.000 0.211 0.000 1.061 322 A HN 0.792 nan 8.150 nan 0.000 0.503 323 D N 1.193 121.653 120.400 0.100 0.000 2.354 323 D HA 0.071 4.711 4.640 0.000 0.000 0.238 323 D C 0.084 176.421 176.300 0.061 0.000 1.250 323 D CA 0.181 54.229 54.000 0.080 0.000 0.911 323 D CB 0.476 41.313 40.800 0.061 0.000 1.163 323 D HN 0.587 nan 8.370 nan 0.000 0.456 324 D N 0.874 121.304 120.400 0.050 0.000 2.357 324 D HA -0.030 4.610 4.640 0.000 0.000 0.265 324 D C 0.621 176.935 176.300 0.023 0.000 1.334 324 D CA -0.055 53.968 54.000 0.038 0.000 0.984 324 D CB 0.076 40.895 40.800 0.032 0.000 1.077 324 D HN 0.141 nan 8.370 nan 0.000 0.514 325 I N 2.706 123.286 120.570 0.018 0.000 2.810 325 I HA -0.042 4.128 4.170 0.000 0.000 0.262 325 I C 2.067 178.182 176.117 -0.003 0.000 1.131 325 I CA 0.327 61.626 61.300 -0.002 0.000 1.453 325 I CB -0.830 37.158 38.000 -0.019 0.000 1.161 325 I HN 0.496 nan 8.210 nan 0.000 0.444 326 E N 1.333 121.536 120.200 0.005 0.000 2.160 326 E HA -0.183 4.167 4.350 0.000 0.000 0.195 326 E C 1.907 178.511 176.600 0.008 0.000 0.991 326 E CA 1.433 57.836 56.400 0.005 0.000 0.810 326 E CB -0.081 29.625 29.700 0.010 0.000 0.742 326 E HN 0.447 nan 8.360 nan 0.000 0.466 327 G N -0.215 108.591 108.800 0.011 0.000 3.233 327 G HA2 0.053 4.013 3.960 0.000 0.000 0.234 327 G HA3 0.053 4.013 3.960 0.000 0.000 0.234 327 G C 0.957 175.866 174.900 0.016 0.000 1.137 327 G CA -0.264 44.844 45.100 0.013 0.000 0.763 327 G HN 0.189 nan 8.290 nan 0.000 0.549 328 L N 0.307 121.537 121.223 0.013 0.000 2.590 328 L HA 0.405 4.745 4.340 0.000 0.000 0.227 328 L C 2.291 179.170 176.870 0.015 0.000 1.099 328 L CA 0.937 55.786 54.840 0.016 0.000 0.872 328 L CB 0.304 42.368 42.059 0.009 0.000 1.088 328 L HN 0.082 nan 8.230 nan 0.000 0.479 329 G N -1.086 107.718 108.800 0.007 0.000 2.920 329 G HA2 -0.075 3.885 3.960 0.000 0.000 0.208 329 G HA3 -0.075 3.885 3.960 0.000 0.000 0.208 329 G C 1.386 176.296 174.900 0.016 0.000 1.159 329 G CA 0.163 45.269 45.100 0.008 0.000 0.784 329 G HN 0.336 nan 8.290 nan 0.000 0.535 330 K N -0.338 120.073 120.400 0.018 0.000 2.214 330 K HA 0.302 4.622 4.320 0.000 0.000 0.201 330 K C 2.069 178.682 176.600 0.022 0.000 1.049 330 K CA -0.045 56.250 56.287 0.015 0.000 0.978 330 K CB 0.054 32.561 32.500 0.010 0.000 0.842 330 K HN 0.267 nan 8.250 nan 0.000 0.474 331 I N 1.347 121.943 120.570 0.043 0.000 2.315 331 I HA -0.191 3.979 4.170 0.000 0.000 0.248 331 I C 2.179 178.366 176.117 0.117 0.000 1.117 331 I CA 0.949 62.301 61.300 0.086 0.000 1.404 331 I CB -0.033 38.032 38.000 0.109 0.000 1.071 331 I HN 0.100 nan 8.210 nan 0.000 0.419 332 A N 0.390 123.259 122.820 0.082 0.000 1.940 332 A HA -0.274 4.046 4.320 0.000 0.000 0.219 332 A C 2.167 179.793 177.584 0.070 0.000 1.176 332 A CA 1.841 53.927 52.037 0.082 0.000 0.631 332 A CB -0.647 18.383 19.000 0.049 0.000 0.814 332 A HN 0.656 nan 8.150 nan 0.000 0.446 333 Q N -0.802 119.021 119.800 0.038 0.000 2.230 333 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 333 Q C 2.079 178.068 176.000 -0.018 0.000 0.963 333 Q CA 1.352 57.163 55.803 0.015 0.000 0.866 333 Q CB -0.119 28.622 28.738 0.005 0.000 0.931 333 Q HN 0.753 nan 8.270 nan 0.000 0.452 334 K N 0.454 120.825 120.400 -0.047 0.000 2.001 334 K HA -0.136 4.185 4.320 0.000 0.000 0.208 334 K C 0.564 176.988 176.600 -0.294 0.000 1.048 334 K CA 1.164 57.325 56.287 -0.210 0.000 0.932 334 K CB 0.092 32.407 32.500 -0.308 0.000 0.715 334 K HN 0.180 nan 8.250 nan 0.000 0.437 335 Y N 1.606 121.914 120.300 0.015 0.000 2.683 335 Y HA 0.113 4.663 4.550 0.000 0.000 0.297 335 Y C -0.189 175.727 175.900 0.027 0.000 1.147 335 Y CA -0.248 57.864 58.100 0.020 0.000 1.274 335 Y CB 0.218 38.690 38.460 0.021 0.000 1.143 335 Y HN 0.173 nan 8.280 nan 0.000 0.527 336 K N -1.381 119.084 120.400 0.109 0.000 2.948 336 K HA -0.273 4.047 4.320 0.000 0.000 0.253 336 K C -1.042 175.617 176.600 0.099 0.000 0.970 336 K CA 1.077 57.415 56.287 0.086 0.000 0.716 336 K CB -2.694 29.850 32.500 0.073 0.000 1.249 336 K HN 0.491 nan 8.250 nan 0.000 0.483 337 L N -0.010 121.281 121.223 0.112 0.000 2.357 337 L HA 0.472 4.812 4.340 0.000 0.000 0.273 337 L C -1.870 175.028 176.870 0.046 0.000 1.080 337 L CA -2.694 52.197 54.840 0.086 0.000 0.803 337 L CB 0.946 43.060 42.059 0.092 0.000 1.174 337 L HN -0.075 nan 8.230 nan 0.000 0.443 338 P HA 0.064 nan 4.420 nan 0.000 0.271 338 P C -1.072 176.246 177.300 0.030 0.000 1.216 338 P CA -0.156 62.942 63.100 -0.004 0.000 0.771 338 P CB 0.570 32.245 31.700 -0.042 0.000 0.864 339 L N 4.796 126.038 121.223 0.032 0.000 2.298 339 L HA 0.416 4.756 4.340 0.000 0.000 0.284 339 L C -0.984 175.904 176.870 0.031 0.000 1.013 339 L CA -0.575 54.281 54.840 0.027 0.000 0.824 339 L CB 0.652 42.712 42.059 0.001 0.000 1.221 339 L HN 0.517 nan 8.230 nan 0.000 0.418 340 H N 3.569 122.613 119.070 -0.044 0.000 2.466 340 H HA 0.568 5.124 4.556 -0.000 0.000 0.338 340 H C -1.263 174.035 175.328 -0.050 0.000 1.091 340 H CA -0.467 55.553 56.048 -0.047 0.000 1.207 340 H CB 1.773 31.551 29.762 0.027 0.000 1.466 340 H HN 0.364 nan 8.280 nan 0.000 0.493 341 V N 5.154 124.724 119.914 -0.574 0.000 2.347 341 V HA 0.064 4.184 4.120 0.000 0.000 0.280 341 V C 0.037 175.909 176.094 -0.370 0.000 1.021 341 V CA -0.791 61.295 62.300 -0.356 0.000 0.847 341 V CB 1.138 32.774 31.823 -0.312 0.000 0.990 341 V HN 0.839 nan 8.190 nan 0.000 0.444 342 D N 3.377 123.767 120.400 -0.017 0.000 2.608 342 D HA 0.079 4.719 4.640 0.000 0.000 0.224 342 D C 0.927 177.252 176.300 0.042 0.000 1.123 342 D CA 0.189 54.278 54.000 0.148 0.000 1.030 342 D CB 0.381 41.452 40.800 0.451 0.000 1.093 342 D HN 0.460 nan 8.370 nan 0.000 0.497 343 S N 0.779 116.443 115.700 -0.061 0.000 2.743 343 S HA -0.008 4.462 4.470 0.000 0.000 0.230 343 S C 1.881 176.470 174.600 -0.018 0.000 0.950 343 S CA -0.510 57.673 58.200 -0.027 0.000 0.976 343 S CB -0.227 62.992 63.200 0.032 0.000 0.779 343 S HN 0.611 nan 8.310 nan 0.000 0.487 344 C N 0.692 119.981 119.300 -0.018 0.000 2.403 344 C HA -0.085 4.375 4.460 0.000 0.000 0.277 344 C C 2.387 177.389 174.990 0.021 0.000 1.248 344 C CA 0.710 59.703 59.018 -0.041 0.000 1.762 344 C CB -0.994 26.700 27.740 -0.077 0.000 2.014 344 C HN 0.594 nan 8.230 nan 0.000 0.486 345 L N 0.890 122.174 121.223 0.102 0.000 2.202 345 L HA 0.225 4.565 4.340 0.000 0.000 0.205 345 L C 2.410 179.397 176.870 0.195 0.000 1.083 345 L CA 2.123 57.080 54.840 0.195 0.000 0.790 345 L CB -1.152 41.061 42.059 0.257 0.000 0.942 345 L HN 0.290 nan 8.230 nan 0.000 0.452 346 G N -0.997 107.829 108.800 0.043 0.000 2.404 346 G HA2 -0.164 3.796 3.960 0.000 0.000 0.215 346 G HA3 -0.164 3.796 3.960 0.000 0.000 0.215 346 G C 1.196 176.079 174.900 -0.029 0.000 1.174 346 G CA 1.609 46.657 45.100 -0.086 0.000 0.780 346 G HN 0.627 nan 8.290 nan 0.000 0.537 347 S N 0.591 116.312 115.700 0.035 0.000 4.155 347 S HA -0.388 4.082 4.470 0.000 0.000 0.538 347 S C 1.220 175.740 174.600 -0.133 0.000 1.583 347 S CA 2.057 60.271 58.200 0.024 0.000 3.950 347 S CB -1.500 61.797 63.200 0.161 0.000 1.452 347 S HN 0.477 nan 8.310 nan 0.000 0.461 348 F N 1.796 121.678 119.950 -0.114 0.000 2.701 348 F HA 0.463 4.990 4.527 -0.000 0.000 0.295 348 F C 1.582 177.300 175.800 -0.138 0.000 1.165 348 F CA -0.339 57.544 58.000 -0.195 0.000 1.399 348 F CB 0.138 38.810 39.000 -0.547 0.000 0.996 348 F HN 0.203 nan 8.300 nan 0.000 0.513 349 I N -1.569 118.975 120.570 -0.043 0.000 3.345 349 I HA -0.032 4.138 4.170 0.000 0.000 0.258 349 I C 2.239 178.333 176.117 -0.039 0.000 1.134 349 I CA 0.630 61.875 61.300 -0.091 0.000 1.457 349 I CB -0.854 36.952 38.000 -0.323 0.000 1.425 349 I HN -0.131 nan 8.210 nan 0.000 0.461 350 V N 2.109 121.934 119.914 -0.150 0.000 2.282 350 V HA -0.277 3.844 4.120 0.000 0.000 0.249 350 V C 2.759 178.759 176.094 -0.157 0.000 1.057 350 V CA 2.467 64.671 62.300 -0.161 0.000 1.032 350 V CB -1.145 30.499 31.823 -0.298 0.000 0.645 350 V HN 0.549 nan 8.190 nan 0.000 0.447 351 S N -0.113 115.416 115.700 -0.284 0.000 2.382 351 S HA -0.159 4.311 4.470 0.000 0.000 0.228 351 S C 1.674 176.107 174.600 -0.279 0.000 1.027 351 S CA 1.592 59.539 58.200 -0.422 0.000 0.991 351 S CB -0.681 62.109 63.200 -0.683 0.000 0.823 351 S HN 0.491 nan 8.310 nan 0.000 0.469 352 F N 1.151 121.019 119.950 -0.138 0.000 2.765 352 F HA 0.420 4.947 4.527 -0.000 0.000 0.302 352 F C 2.068 177.883 175.800 0.025 0.000 1.111 352 F CA -0.246 57.741 58.000 -0.021 0.000 1.359 352 F CB -0.296 38.739 39.000 0.058 0.000 1.097 352 F HN 0.082 nan 8.300 nan 0.000 0.577 353 M N -0.138 119.532 119.600 0.117 0.000 2.202 353 M HA -0.194 4.286 4.480 0.000 0.000 0.262 353 M C 1.804 178.204 176.300 0.167 0.000 1.063 353 M CA 1.689 57.042 55.300 0.088 0.000 1.097 353 M CB -0.921 31.701 32.600 0.036 0.000 1.382 353 M HN 0.269 nan 8.290 nan 0.000 0.413 354 E N -0.280 119.967 120.200 0.077 0.000 2.122 354 E HA -0.131 4.219 4.350 0.000 0.000 0.190 354 E C 1.738 178.378 176.600 0.067 0.000 0.977 354 E CA 0.755 57.190 56.400 0.059 0.000 0.820 354 E CB 0.029 29.719 29.700 -0.017 0.000 0.770 354 E HN 0.342 nan 8.360 nan 0.000 0.462 355 K N 0.618 121.052 120.400 0.056 0.000 2.418 355 K HA 0.095 4.415 4.320 0.000 0.000 0.195 355 K C 1.560 178.258 176.600 0.163 0.000 1.035 355 K CA 0.684 57.018 56.287 0.078 0.000 1.003 355 K CB 0.213 32.736 32.500 0.038 0.000 0.793 355 K HN 0.048 nan 8.250 nan 0.000 0.494 356 A N 0.269 123.233 122.820 0.239 0.000 2.123 356 A HA 0.291 4.611 4.320 0.000 0.000 0.214 356 A C 1.305 178.969 177.584 0.132 0.000 1.152 356 A CA 0.805 53.008 52.037 0.276 0.000 0.728 356 A CB -0.298 18.982 19.000 0.467 0.000 0.814 356 A HN 0.312 nan 8.150 nan 0.000 0.464 357 G N -2.208 106.650 108.800 0.096 0.000 2.173 357 G HA2 -0.191 3.770 3.960 0.000 0.000 0.174 357 G HA3 -0.191 3.770 3.960 0.000 0.000 0.174 357 G C -0.355 174.433 174.900 -0.187 0.000 1.025 357 G CA -0.135 44.929 45.100 -0.060 0.000 0.706 357 G HN 0.368 nan 8.290 nan 0.000 0.499 358 Y N 0.264 120.570 120.300 0.010 0.000 2.360 358 Y HA 0.700 5.250 4.550 -0.000 0.000 0.337 358 Y C 0.728 176.622 175.900 -0.011 0.000 1.039 358 Y CA -0.736 57.361 58.100 -0.005 0.000 1.109 358 Y CB 1.419 39.873 38.460 -0.009 0.000 1.201 358 Y HN -0.072 nan 8.280 nan 0.000 0.458 359 K N 1.064 121.532 120.400 0.114 0.000 2.245 359 K HA 0.246 4.567 4.320 0.000 0.000 0.234 359 K C -0.234 176.398 176.600 0.054 0.000 1.021 359 K CA -1.053 55.270 56.287 0.060 0.000 0.898 359 K CB 0.979 33.493 32.500 0.023 0.000 1.163 359 K HN 0.711 nan 8.250 nan 0.000 0.459 360 N N 0.838 119.555 118.700 0.030 0.000 2.681 360 N HA -0.200 4.540 4.740 0.000 0.000 0.259 360 N C -1.702 173.816 175.510 0.013 0.000 1.066 360 N CA 0.432 53.493 53.050 0.018 0.000 0.717 360 N CB -1.348 37.146 38.487 0.013 0.000 0.885 360 N HN 0.460 nan 8.380 nan 0.000 0.547 361 L N 1.274 122.509 121.223 0.019 0.000 2.376 361 L HA 0.586 4.926 4.340 0.000 0.000 0.275 361 L C -1.482 175.404 176.870 0.026 0.000 0.987 361 L CA -1.701 53.152 54.840 0.021 0.000 0.828 361 L CB 1.572 43.651 42.059 0.033 0.000 1.249 361 L HN 0.095 nan 8.230 nan 0.000 0.409 362 P HA 0.208 nan 4.420 nan 0.000 0.274 362 P C -0.868 176.446 177.300 0.024 0.000 1.264 362 P CA -0.385 62.734 63.100 0.032 0.000 0.795 362 P CB 0.518 32.246 31.700 0.047 0.000 1.064 363 L N 0.700 121.930 121.223 0.011 0.000 2.289 363 L HA 0.258 4.598 4.340 0.000 0.000 0.285 363 L C 0.316 177.176 176.870 -0.018 0.000 1.049 363 L CA -0.477 54.358 54.840 -0.007 0.000 0.804 363 L CB 0.663 42.717 42.059 -0.008 0.000 1.195 363 L HN 0.185 nan 8.230 nan 0.000 0.428 364 L N 2.630 123.828 121.223 -0.041 0.000 3.289 364 L HA 0.307 4.647 4.340 0.000 0.000 0.291 364 L C -0.404 176.418 176.870 -0.080 0.000 1.279 364 L CA 0.118 54.923 54.840 -0.058 0.000 1.025 364 L CB -0.950 41.074 42.059 -0.059 0.000 1.413 364 L HN 0.686 nan 8.230 nan 0.000 0.593 365 D N -2.696 117.647 120.400 -0.095 0.000 3.236 365 D HA 0.163 4.803 4.640 0.000 0.000 0.325 365 D C 0.709 176.898 176.300 -0.185 0.000 1.352 365 D CA -0.491 53.415 54.000 -0.156 0.000 0.979 365 D CB 0.002 40.826 40.800 0.040 0.000 1.410 365 D HN -0.226 nan 8.370 nan 0.000 0.588 366 F N 0.791 120.765 119.950 0.039 0.000 2.502 366 F HA 0.060 4.587 4.527 0.000 0.000 0.298 366 F C 2.395 178.199 175.800 0.007 0.000 1.111 366 F CA 0.516 58.524 58.000 0.014 0.000 1.445 366 F CB -0.281 38.728 39.000 0.015 0.000 1.081 366 F HN 0.181 nan 8.300 nan 0.000 0.558 367 R N 0.399 120.986 120.500 0.146 0.000 2.200 367 R HA -0.075 4.265 4.340 0.000 0.000 0.234 367 R C 0.321 176.654 176.300 0.055 0.000 1.127 367 R CA 0.690 56.839 56.100 0.081 0.000 0.989 367 R CB -1.526 28.799 30.300 0.041 0.000 0.869 367 R HN 0.159 nan 8.270 nan 0.000 0.459 368 V N 3.876 123.813 119.914 0.038 0.000 2.387 368 V HA 0.100 4.220 4.120 0.000 0.000 0.260 368 V C -1.513 174.607 176.094 0.043 0.000 1.054 368 V CA -1.294 61.018 62.300 0.020 0.000 0.967 368 V CB 1.236 33.050 31.823 -0.014 0.000 1.036 368 V HN -0.002 nan 8.190 nan 0.000 0.481 369 P HA -0.114 nan 4.420 nan 0.000 0.220 369 P C 1.563 178.895 177.300 0.054 0.000 1.144 369 P CA 1.317 64.451 63.100 0.057 0.000 0.800 369 P CB 0.258 31.980 31.700 0.038 0.000 0.772 370 G N -1.086 107.735 108.800 0.035 0.000 2.813 370 G HA2 -0.000 3.960 3.960 0.000 0.000 0.209 370 G HA3 -0.000 3.960 3.960 0.000 0.000 0.209 370 G C 0.326 175.239 174.900 0.023 0.000 1.150 370 G CA -0.018 45.099 45.100 0.029 0.000 0.785 370 G HN 0.165 nan 8.290 nan 0.000 0.535 371 V N 1.453 121.375 119.914 0.013 0.000 2.470 371 V HA 0.180 4.300 4.120 0.000 0.000 0.276 371 V C 1.307 177.434 176.094 0.054 0.000 1.040 371 V CA 0.300 62.573 62.300 -0.045 0.000 1.008 371 V CB 1.082 32.782 31.823 -0.205 0.000 0.990 371 V HN 0.229 nan 8.190 nan 0.000 0.477 372 T N 3.210 117.785 114.554 0.036 0.000 2.967 372 T HA 0.073 4.423 4.350 0.000 0.000 0.238 372 T C 0.781 175.593 174.700 0.186 0.000 1.024 372 T CA 0.842 63.016 62.100 0.124 0.000 1.234 372 T CB 0.195 69.106 68.868 0.072 0.000 0.931 372 T HN 0.751 nan 8.240 nan 0.000 0.417 373 S N 0.250 115.965 115.700 0.025 0.000 2.621 373 S HA 0.778 5.248 4.470 0.000 0.000 0.302 373 S C -0.938 173.421 174.600 -0.403 0.000 1.093 373 S CA -0.911 57.217 58.200 -0.120 0.000 1.017 373 S CB 1.442 64.576 63.200 -0.110 0.000 1.077 373 S HN 0.355 nan 8.310 nan 0.000 0.517 374 I N 1.434 121.715 120.570 -0.481 0.000 2.586 374 I HA 0.275 4.445 4.170 0.000 0.000 0.288 374 I C -0.431 175.362 176.117 -0.540 0.000 1.147 374 I CA -0.428 60.469 61.300 -0.672 0.000 1.047 374 I CB 2.347 39.886 38.000 -0.767 0.000 1.244 374 I HN 0.592 nan 8.210 nan 0.000 0.429 375 S N 3.561 118.975 115.700 -0.477 0.000 2.652 375 S HA 0.558 5.028 4.470 0.000 0.000 0.270 375 S C -0.638 173.775 174.600 -0.312 0.000 1.243 375 S CA -0.456 57.594 58.200 -0.250 0.000 0.999 375 S CB 1.710 64.891 63.200 -0.031 0.000 0.973 375 S HN 0.747 nan 8.310 nan 0.000 0.544 376 C N 2.405 121.557 119.300 -0.247 0.000 3.018 376 C HA 0.311 4.771 4.460 0.000 0.000 0.413 376 C C -2.115 172.768 174.990 -0.178 0.000 1.015 376 C CA -0.906 57.982 59.018 -0.217 0.000 1.233 376 C CB -0.020 27.518 27.740 -0.336 0.000 1.630 376 C HN 0.836 nan 8.230 nan 0.000 0.532 377 D N 4.196 124.485 120.400 -0.184 0.000 2.380 377 D HA 0.263 4.903 4.640 0.000 0.000 0.230 377 D C 1.487 177.634 176.300 -0.254 0.000 1.154 377 D CA 0.270 54.049 54.000 -0.369 0.000 0.859 377 D CB 1.932 42.427 40.800 -0.509 0.000 1.045 377 D HN 0.788 nan 8.370 nan 0.000 0.495 378 T N -1.084 113.366 114.554 -0.173 0.000 3.023 378 T HA -0.166 4.184 4.350 0.000 0.000 0.266 378 T C 1.478 176.088 174.700 -0.149 0.000 1.093 378 T CA 0.735 62.848 62.100 0.022 0.000 1.129 378 T CB -0.323 68.602 68.868 0.096 0.000 0.899 378 T HN 0.602 nan 8.240 nan 0.000 0.491 379 H N 0.217 119.242 119.070 -0.074 0.000 2.555 379 H HA 0.328 4.884 4.556 -0.000 0.000 0.269 379 H C 1.500 176.695 175.328 -0.222 0.000 0.988 379 H CA -0.007 55.981 56.048 -0.099 0.000 1.178 379 H CB 0.099 29.831 29.762 -0.049 0.000 1.373 379 H HN 0.347 nan 8.280 nan 0.000 0.588 380 K N 0.658 120.861 120.400 -0.328 0.000 2.315 380 K HA 0.058 4.378 4.320 0.000 0.000 0.215 380 K C 0.979 176.926 176.600 -1.089 0.000 1.047 380 K CA 0.157 55.865 56.287 -0.965 0.000 1.020 380 K CB -0.089 31.876 32.500 -0.893 0.000 1.211 380 K HN 0.125 nan 8.250 nan 0.000 0.462 381 Y N 0.642 120.538 120.300 -0.674 0.000 2.471 381 Y HA 0.062 4.611 4.550 -0.000 0.000 0.286 381 Y C 1.764 177.033 175.900 -1.052 0.000 1.188 381 Y CA 0.013 57.709 58.100 -0.672 0.000 1.286 381 Y CB 0.469 38.773 38.460 -0.260 0.000 1.072 381 Y HN 0.398 nan 8.280 nan 0.000 0.517 382 G N -1.632 106.661 108.800 -0.845 0.000 2.744 382 G HA2 -0.056 3.904 3.960 0.000 0.000 0.211 382 G HA3 -0.056 3.904 3.960 0.000 0.000 0.211 382 G C 0.596 175.126 174.900 -0.616 0.000 1.146 382 G CA -0.002 44.281 45.100 -1.363 0.000 0.787 382 G HN 0.564 nan 8.290 nan 0.000 0.534 383 F N -1.072 118.802 119.950 -0.128 0.000 2.953 383 F HA -0.248 4.279 4.527 -0.000 0.000 0.292 383 F C 1.585 177.339 175.800 -0.077 0.000 0.747 383 F CA -0.309 57.664 58.000 -0.046 0.000 1.222 383 F CB -1.840 37.136 39.000 -0.040 0.000 1.457 383 F HN 0.354 nan 8.300 nan 0.000 0.383 384 A N -0.082 122.751 122.820 0.021 0.000 2.346 384 A HA 0.545 4.865 4.320 0.000 0.000 0.252 384 A C -1.966 175.662 177.584 0.075 0.000 1.089 384 A CA -1.104 50.955 52.037 0.037 0.000 0.797 384 A CB -0.051 18.960 19.000 0.019 0.000 1.047 384 A HN -0.037 nan 8.150 nan 0.000 0.494 385 P HA 0.071 nan 4.420 nan 0.000 0.262 385 P C -0.372 176.966 177.300 0.063 0.000 1.182 385 P CA 0.098 63.230 63.100 0.054 0.000 0.761 385 P CB 0.238 31.976 31.700 0.063 0.000 0.795 386 K N 2.859 123.265 120.400 0.010 0.000 2.561 386 K HA 0.255 4.575 4.320 0.000 0.000 0.280 386 K C 1.132 177.683 176.600 -0.081 0.000 0.975 386 K CA 1.735 57.978 56.287 -0.073 0.000 1.024 386 K CB -0.664 31.749 32.500 -0.145 0.000 0.883 386 K HN 0.749 nan 8.250 nan 0.000 0.496 387 G N 1.905 110.583 108.800 -0.204 0.000 2.325 387 G HA2 -0.157 3.803 3.960 0.000 0.000 0.248 387 G HA3 -0.157 3.803 3.960 0.000 0.000 0.248 387 G C -0.726 174.280 174.900 0.176 0.000 1.108 387 G CA 0.124 45.205 45.100 -0.032 0.000 0.881 387 G HN 1.020 nan 8.290 nan 0.000 0.494 388 S N -1.483 114.498 115.700 0.467 0.000 2.652 388 S HA 0.859 5.329 4.470 0.000 0.000 0.273 388 S C -0.366 174.271 174.600 0.062 0.000 1.172 388 S CA 0.446 58.779 58.200 0.221 0.000 1.009 388 S CB 1.869 65.151 63.200 0.136 0.000 1.094 388 S HN 1.953 nan 8.310 nan 0.000 0.471 389 S N 1.453 117.150 115.700 -0.005 0.000 2.732 389 S HA 0.945 5.415 4.470 0.000 0.000 0.293 389 S C -1.062 173.505 174.600 -0.055 0.000 1.159 389 S CA -0.951 57.176 58.200 -0.121 0.000 0.847 389 S CB 1.413 64.508 63.200 -0.175 0.000 1.169 389 S HN 1.150 nan 8.310 nan 0.000 0.501 390 V N 1.053 120.914 119.914 -0.089 0.000 2.760 390 V HA 0.618 4.738 4.120 0.000 0.000 0.309 390 V C -1.289 174.729 176.094 -0.127 0.000 1.077 390 V CA -0.580 61.673 62.300 -0.078 0.000 0.910 390 V CB 1.597 33.377 31.823 -0.072 0.000 1.008 390 V HN 0.926 nan 8.190 nan 0.000 0.424 391 I N 4.997 125.508 120.570 -0.098 0.000 2.404 391 I HA 0.687 4.857 4.170 0.000 0.000 0.293 391 I C -0.347 175.654 176.117 -0.192 0.000 0.992 391 I CA -0.241 60.965 61.300 -0.157 0.000 1.149 391 I CB 1.384 39.316 38.000 -0.114 0.000 1.315 391 I HN 0.664 nan 8.210 nan 0.000 0.446 392 M N 6.519 125.941 119.600 -0.296 0.000 2.664 392 M HA 0.504 4.984 4.480 0.000 0.000 0.314 392 M C -1.474 174.645 176.300 -0.301 0.000 1.200 392 M CA -0.518 54.677 55.300 -0.176 0.000 0.916 392 M CB 2.089 34.664 32.600 -0.042 0.000 1.717 392 M HN 0.456 nan 8.290 nan 0.000 0.470 393 Y N -1.164 119.161 120.300 0.042 0.000 2.665 393 Y HA 0.467 5.017 4.550 0.000 0.000 0.336 393 Y C 0.680 176.475 175.900 -0.175 0.000 1.085 393 Y CA -0.878 57.243 58.100 0.035 0.000 1.096 393 Y CB 1.563 40.014 38.460 -0.014 0.000 1.301 393 Y HN 0.586 nan 8.280 nan 0.000 0.493 394 R N 0.475 121.034 120.500 0.098 0.000 2.223 394 R HA 0.129 4.469 4.340 0.000 0.000 0.198 394 R C -0.871 175.395 176.300 -0.056 0.000 0.984 394 R CA 0.619 56.657 56.100 -0.102 0.000 1.018 394 R CB 0.138 30.471 30.300 0.053 0.000 0.945 394 R HN 0.865 nan 8.270 nan 0.000 0.479 395 N N -2.714 115.994 118.700 0.013 0.000 2.823 395 N HA 0.078 4.818 4.740 0.000 0.000 0.251 395 N C -0.493 174.998 175.510 -0.032 0.000 1.392 395 N CA -0.710 52.333 53.050 -0.011 0.000 0.864 395 N CB 1.140 39.625 38.487 -0.004 0.000 1.481 395 N HN -0.289 nan 8.380 nan 0.000 0.508 396 S N -0.542 115.138 115.700 -0.033 0.000 2.402 396 S HA -0.144 4.326 4.470 0.000 0.000 0.229 396 S C 0.737 175.283 174.600 -0.089 0.000 1.021 396 S CA 1.464 59.634 58.200 -0.050 0.000 0.974 396 S CB -0.581 62.614 63.200 -0.009 0.000 0.800 396 S HN 0.846 nan 8.310 nan 0.000 0.484 397 D N 1.441 121.813 120.400 -0.047 0.000 2.351 397 D HA -0.080 4.560 4.640 0.000 0.000 0.216 397 D C 1.500 177.791 176.300 -0.015 0.000 0.968 397 D CA 0.560 54.547 54.000 -0.021 0.000 0.899 397 D CB -0.428 40.416 40.800 0.073 0.000 0.907 397 D HN 0.342 nan 8.370 nan 0.000 0.514 398 L N -0.210 120.933 121.223 -0.135 0.000 2.062 398 L HA 0.015 4.355 4.340 0.000 0.000 0.202 398 L C 2.605 179.132 176.870 -0.571 0.000 1.079 398 L CA 0.986 55.680 54.840 -0.243 0.000 0.755 398 L CB -0.211 41.663 42.059 -0.309 0.000 0.913 398 L HN -0.021 nan 8.230 nan 0.000 0.445 399 R N -0.290 119.539 120.500 -1.118 0.000 2.211 399 R HA -0.216 4.124 4.340 0.000 0.000 0.240 399 R C 2.069 177.873 176.300 -0.826 0.000 1.144 399 R CA 1.208 56.642 56.100 -1.110 0.000 0.992 399 R CB -0.807 29.001 30.300 -0.820 0.000 0.869 399 R HN 0.284 nan 8.270 nan 0.000 0.462 400 M N 1.303 120.649 119.600 -0.423 0.000 2.143 400 M HA -0.194 4.286 4.480 0.000 0.000 0.258 400 M C 1.028 177.152 176.300 -0.293 0.000 1.071 400 M CA 1.965 57.151 55.300 -0.190 0.000 1.088 400 M CB -0.552 31.873 32.600 -0.292 0.000 1.360 400 M HN 0.392 nan 8.290 nan 0.000 0.404 401 H N -0.530 118.439 119.070 -0.167 0.000 2.548 401 H HA 0.032 4.588 4.556 0.000 0.000 0.265 401 H C 1.816 177.076 175.328 -0.114 0.000 0.969 401 H CA 1.273 57.269 56.048 -0.087 0.000 1.155 401 H CB -0.084 29.667 29.762 -0.019 0.000 1.394 401 H HN 0.700 nan 8.280 nan 0.000 0.570 402 Q N -0.106 119.586 119.800 -0.181 0.000 2.402 402 Q HA -0.009 4.331 4.340 0.000 0.000 0.206 402 Q C -0.106 175.839 176.000 -0.092 0.000 0.919 402 Q CA 0.049 55.761 55.803 -0.152 0.000 0.923 402 Q CB 0.101 28.722 28.738 -0.194 0.000 1.048 402 Q HN 0.165 nan 8.270 nan 0.000 0.515 403 Y N 0.506 120.829 120.300 0.038 0.000 2.330 403 Y HA 0.224 4.775 4.550 0.000 0.000 0.341 403 Y C -0.485 175.492 175.900 0.128 0.000 1.278 403 Y CA -0.865 57.271 58.100 0.060 0.000 1.453 403 Y CB 0.201 38.658 38.460 -0.006 0.000 1.342 403 Y HN 0.093 nan 8.280 nan 0.000 0.590 404 Y N 0.261 120.688 120.300 0.212 0.000 2.376 404 Y HA 0.662 5.212 4.550 0.000 0.000 0.340 404 Y C -1.530 174.435 175.900 0.107 0.000 0.965 404 Y CA -1.184 56.993 58.100 0.129 0.000 1.078 404 Y CB 1.151 39.671 38.460 0.100 0.000 1.193 404 Y HN 0.321 nan 8.280 nan 0.000 0.452 405 V N 5.995 125.508 119.914 -0.668 0.000 2.531 405 V HA 0.395 4.515 4.120 0.000 0.000 0.301 405 V C -1.112 174.590 176.094 -0.654 0.000 1.034 405 V CA -0.842 61.167 62.300 -0.485 0.000 0.865 405 V CB 1.703 33.393 31.823 -0.221 0.000 0.995 405 V HN 0.759 nan 8.190 nan 0.000 0.424 406 N N 5.686 124.175 118.700 -0.351 0.000 2.710 406 N HA 0.409 5.149 4.740 0.000 0.000 0.244 406 N C -2.362 173.196 175.510 0.080 0.000 1.321 406 N CA -1.399 51.572 53.050 -0.131 0.000 0.758 406 N CB 2.341 40.812 38.487 -0.028 0.000 1.284 406 N HN 0.183 nan 8.380 nan 0.000 0.530 407 P HA 0.075 nan 4.420 nan 0.000 0.222 407 P C 0.980 178.350 177.300 0.115 0.000 1.153 407 P CA 0.623 63.770 63.100 0.079 0.000 0.798 407 P CB 0.324 32.040 31.700 0.026 0.000 0.796 408 A N -1.430 121.457 122.820 0.112 0.000 2.067 408 A HA -0.121 4.199 4.320 0.000 0.000 0.219 408 A C 0.818 178.509 177.584 0.177 0.000 1.158 408 A CA 0.060 52.164 52.037 0.113 0.000 0.661 408 A CB -1.521 17.534 19.000 0.092 0.000 0.801 408 A HN 0.233 nan 8.150 nan 0.000 0.452 409 W N 1.978 123.304 121.300 0.043 0.000 2.257 409 W HA 0.157 4.817 4.660 0.000 0.000 0.337 409 W C 1.618 178.166 176.519 0.048 0.000 1.321 409 W CA 0.915 58.294 57.345 0.056 0.000 1.267 409 W CB 0.577 30.093 29.460 0.093 0.000 1.187 409 W HN 0.247 nan 8.180 nan 0.000 0.565 410 T N 1.122 115.371 114.554 -0.508 0.000 2.904 410 T HA -0.041 4.309 4.350 0.000 0.000 0.267 410 T C 1.789 176.035 174.700 -0.757 0.000 1.059 410 T CA 1.117 62.922 62.100 -0.491 0.000 1.137 410 T CB -0.673 67.989 68.868 -0.343 0.000 0.879 410 T HN 0.616 nan 8.240 nan 0.000 0.467 411 G N 0.490 108.279 108.800 -1.685 0.000 2.708 411 G HA2 0.422 4.382 3.960 0.000 0.000 0.210 411 G HA3 0.422 4.382 3.960 0.000 0.000 0.210 411 G C 0.864 175.324 174.900 -0.734 0.000 1.141 411 G CA 0.382 44.558 45.100 -1.540 0.000 0.788 411 G HN 1.069 nan 8.290 nan 0.000 0.531 412 G N -0.416 108.143 108.800 -0.401 0.000 2.152 412 G HA2 0.225 4.185 3.960 0.000 0.000 0.058 412 G HA3 0.225 4.185 3.960 0.000 0.000 0.058 412 G C -0.749 174.258 174.900 0.178 0.000 0.966 412 G CA -0.247 44.853 45.100 -0.000 0.000 1.149 412 G HN 1.152 nan 8.290 nan 0.000 0.402 413 L N -2.715 118.697 121.223 0.315 0.000 2.588 413 L HA 0.663 5.003 4.340 0.000 0.000 0.256 413 L C -0.561 176.471 176.870 0.270 0.000 1.083 413 L CA -1.088 53.921 54.840 0.282 0.000 0.909 413 L CB 0.449 42.582 42.059 0.123 0.000 1.121 413 L HN 0.493 nan 8.230 nan 0.000 0.470 414 Y N 1.811 122.257 120.300 0.244 0.000 2.459 414 Y HA 0.510 5.060 4.550 0.000 0.000 0.349 414 Y C 1.191 177.126 175.900 0.058 0.000 1.266 414 Y CA 1.576 59.749 58.100 0.121 0.000 1.483 414 Y CB 1.558 40.036 38.460 0.029 0.000 1.362 414 Y HN 0.712 nan 8.280 nan 0.000 0.628 415 G N 1.907 110.717 108.800 0.017 0.000 4.132 415 G HA2 0.157 4.117 3.960 0.000 0.000 0.269 415 G HA3 0.157 4.117 3.960 0.000 0.000 0.269 415 G C -1.415 173.503 174.900 0.031 0.000 2.594 415 G CA -0.514 44.604 45.100 0.029 0.000 0.600 415 G HN 0.626 nan 8.290 nan 0.000 0.341 416 S N 1.543 117.403 115.700 0.267 0.000 2.455 416 S HA 0.426 4.896 4.470 0.000 0.000 0.278 416 S C -0.593 174.150 174.600 0.238 0.000 1.216 416 S CA -1.114 57.219 58.200 0.222 0.000 1.055 416 S CB 1.266 64.654 63.200 0.314 0.000 0.939 416 S HN 0.214 nan 8.310 nan 0.000 0.494 417 P HA -0.016 nan 4.420 nan 0.000 0.220 417 P C 0.839 178.332 177.300 0.321 0.000 1.148 417 P CA 0.969 64.293 63.100 0.373 0.000 0.803 417 P CB 0.044 31.876 31.700 0.219 0.000 0.782 418 T N -3.720 110.949 114.554 0.191 0.000 2.628 418 T HA 0.355 4.705 4.350 0.000 0.000 0.223 418 T C 0.875 175.641 174.700 0.109 0.000 0.959 418 T CA -0.504 61.672 62.100 0.127 0.000 1.113 418 T CB 0.008 68.927 68.868 0.085 0.000 2.140 418 T HN -0.165 nan 8.240 nan 0.000 0.516 419 L N 0.285 121.542 121.223 0.058 0.000 2.858 419 L HA 0.605 4.945 4.340 0.000 0.000 0.251 419 L C 0.827 177.683 176.870 -0.023 0.000 1.149 419 L CA -0.445 54.398 54.840 0.006 0.000 0.955 419 L CB 0.187 42.235 42.059 -0.017 0.000 1.289 419 L HN 0.679 nan 8.230 nan 0.000 0.542 420 A N -0.196 122.635 122.820 0.017 0.000 2.320 420 A HA 0.735 5.055 4.320 0.000 0.000 0.334 420 A C 0.700 178.322 177.584 0.063 0.000 1.147 420 A CA 0.125 52.170 52.037 0.012 0.000 0.820 420 A CB 1.175 20.183 19.000 0.013 0.000 1.218 420 A HN 0.142 nan 8.150 nan 0.000 0.482 421 G N 0.145 108.982 108.800 0.063 0.000 2.620 421 G HA2 0.302 4.262 3.960 0.000 0.000 0.200 421 G HA3 0.302 4.262 3.960 0.000 0.000 0.200 421 G C 0.565 175.516 174.900 0.086 0.000 1.710 421 G CA 0.563 45.754 45.100 0.152 0.000 0.919 421 G HN 0.773 nan 8.290 nan 0.000 0.455 422 S N 0.598 116.343 115.700 0.074 0.000 2.562 422 S HA 0.452 4.922 4.470 0.000 0.000 0.281 422 S C 0.007 174.626 174.600 0.031 0.000 1.333 422 S CA 0.078 58.312 58.200 0.056 0.000 1.052 422 S CB 0.731 63.979 63.200 0.080 0.000 0.884 422 S HN 0.362 nan 8.310 nan 0.000 0.506 423 R N 1.903 122.413 120.500 0.016 0.000 2.686 423 R HA 0.362 4.702 4.340 0.000 0.000 0.283 423 R C -3.074 173.214 176.300 -0.020 0.000 0.978 423 R CA -2.322 53.781 56.100 0.003 0.000 0.897 423 R CB 1.364 31.666 30.300 0.004 0.000 1.192 423 R HN 0.292 nan 8.270 nan 0.000 0.457 424 P HA 0.037 nan 4.420 nan 0.000 0.266 424 P C 0.694 177.963 177.300 -0.052 0.000 1.419 424 P CA 0.193 63.278 63.100 -0.026 0.000 1.112 424 P CB 0.524 32.235 31.700 0.018 0.000 1.438 425 G N 3.581 112.308 108.800 -0.122 0.000 2.440 425 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 425 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 425 G C 1.536 176.370 174.900 -0.109 0.000 1.154 425 G CA 0.786 45.799 45.100 -0.145 0.000 0.767 425 G HN 0.451 nan 8.290 nan 0.000 0.552 426 A N 1.087 123.841 122.820 -0.110 0.000 1.927 426 A HA -0.113 4.207 4.320 0.000 0.000 0.220 426 A C 2.361 179.969 177.584 0.042 0.000 1.185 426 A CA 1.689 53.692 52.037 -0.058 0.000 0.639 426 A CB -0.367 18.503 19.000 -0.217 0.000 0.820 426 A HN 0.296 nan 8.150 nan 0.000 0.451 427 I N 0.368 120.977 120.570 0.065 0.000 2.163 427 I HA -0.239 3.931 4.170 0.000 0.000 0.243 427 I C 2.763 178.920 176.117 0.067 0.000 1.085 427 I CA 2.081 63.434 61.300 0.087 0.000 1.347 427 I CB -1.486 36.558 38.000 0.074 0.000 1.044 427 I HN 0.418 nan 8.210 nan 0.000 0.408 428 V N -1.338 118.596 119.914 0.034 0.000 2.626 428 V HA -0.126 3.994 4.120 0.000 0.000 0.252 428 V C 2.403 178.527 176.094 0.050 0.000 1.067 428 V CA 1.212 63.537 62.300 0.042 0.000 1.081 428 V CB -1.114 30.718 31.823 0.014 0.000 0.686 428 V HN 0.162 nan 8.190 nan 0.000 0.468 429 V N 1.958 121.855 119.914 -0.028 0.000 2.358 429 V HA -0.028 4.092 4.120 0.000 0.000 0.246 429 V C 2.954 179.119 176.094 0.118 0.000 1.047 429 V CA 2.122 64.377 62.300 -0.075 0.000 1.035 429 V CB -1.526 30.088 31.823 -0.348 0.000 0.658 429 V HN 0.622 nan 8.190 nan 0.000 0.452 430 G N -1.346 107.521 108.800 0.110 0.000 2.432 430 G HA2 -0.308 3.652 3.960 0.000 0.000 0.219 430 G HA3 -0.308 3.652 3.960 0.000 0.000 0.219 430 G C 1.853 176.828 174.900 0.125 0.000 1.135 430 G CA 1.097 46.277 45.100 0.132 0.000 0.767 430 G HN 0.556 nan 8.290 nan 0.000 0.550 431 C N -0.526 118.852 119.300 0.129 0.000 2.457 431 C HA 0.036 4.496 4.460 0.000 0.000 0.278 431 C C 2.416 177.495 174.990 0.150 0.000 1.309 431 C CA 1.215 60.303 59.018 0.116 0.000 1.735 431 C CB -1.125 26.683 27.740 0.113 0.000 1.992 431 C HN 0.645 nan 8.230 nan 0.000 0.493 432 W N 1.667 122.972 121.300 0.008 0.000 2.388 432 W HA 0.023 4.683 4.660 0.000 0.000 0.294 432 W C 2.206 178.740 176.519 0.026 0.000 1.212 432 W CA 2.109 59.462 57.345 0.015 0.000 1.271 432 W CB -0.276 29.169 29.460 -0.025 0.000 1.126 432 W HN 0.361 nan 8.180 nan 0.000 0.535 433 A N -0.055 122.854 122.820 0.149 0.000 1.968 433 A HA -0.157 4.163 4.320 0.000 0.000 0.217 433 A C 1.992 179.491 177.584 -0.141 0.000 1.169 433 A CA 2.388 54.393 52.037 -0.054 0.000 0.638 433 A CB -1.550 17.558 19.000 0.181 0.000 0.812 433 A HN 0.420 nan 8.150 nan 0.000 0.446 434 T N -2.400 112.117 114.554 -0.061 0.000 2.857 434 T HA -0.086 4.264 4.350 0.000 0.000 0.266 434 T C 1.876 176.538 174.700 -0.063 0.000 1.048 434 T CA 1.507 63.572 62.100 -0.059 0.000 1.139 434 T CB -0.462 68.397 68.868 -0.014 0.000 0.874 434 T HN 0.350 nan 8.240 nan 0.000 0.455 435 M N 0.848 120.416 119.600 -0.054 0.000 2.296 435 M HA 0.016 4.496 4.480 0.000 0.000 0.265 435 M C 2.288 178.559 176.300 -0.048 0.000 1.064 435 M CA 0.959 56.288 55.300 0.050 0.000 1.109 435 M CB -0.371 32.259 32.600 0.050 0.000 1.396 435 M HN 0.184 nan 8.290 nan 0.000 0.430 436 V N 0.037 119.794 119.914 -0.261 0.000 2.446 436 V HA -0.145 3.975 4.120 0.000 0.000 0.244 436 V C 1.960 177.954 176.094 -0.167 0.000 1.039 436 V CA 1.652 63.782 62.300 -0.284 0.000 1.045 436 V CB -0.852 30.630 31.823 -0.568 0.000 0.681 436 V HN 0.458 nan 8.190 nan 0.000 0.459 437 N N -0.003 118.599 118.700 -0.163 0.000 2.289 437 N HA -0.134 4.606 4.740 0.000 0.000 0.184 437 N C 1.665 177.104 175.510 -0.118 0.000 1.016 437 N CA 1.525 54.507 53.050 -0.112 0.000 0.872 437 N CB -0.080 38.350 38.487 -0.096 0.000 0.973 437 N HN 0.270 nan 8.380 nan 0.000 0.433 438 M N -0.628 118.881 119.600 -0.152 0.000 2.325 438 M HA 0.220 4.700 4.480 0.000 0.000 0.265 438 M C 1.291 177.506 176.300 -0.142 0.000 1.094 438 M CA 0.870 56.015 55.300 -0.259 0.000 1.161 438 M CB -1.250 30.971 32.600 -0.632 0.000 1.358 438 M HN 0.179 nan 8.290 nan 0.000 0.446 439 G N 1.935 110.731 108.800 -0.008 0.000 2.749 439 G HA2 -0.293 3.667 3.960 0.000 0.000 0.242 439 G HA3 -0.293 3.667 3.960 0.000 0.000 0.242 439 G C 0.440 175.479 174.900 0.231 0.000 1.364 439 G CA 0.389 45.547 45.100 0.096 0.000 0.888 439 G HN 0.621 nan 8.290 nan 0.000 0.566 440 E N 0.136 120.505 120.200 0.281 0.000 2.285 440 E HA -0.125 4.225 4.350 0.000 0.000 0.194 440 E C 1.925 178.757 176.600 0.388 0.000 0.997 440 E CA 1.273 57.956 56.400 0.472 0.000 0.845 440 E CB -0.225 29.683 29.700 0.346 0.000 0.782 440 E HN 0.596 nan 8.360 nan 0.000 0.491 441 N N 1.579 120.394 118.700 0.192 0.000 2.354 441 N HA -0.060 4.680 4.740 0.000 0.000 0.179 441 N C 1.903 177.443 175.510 0.050 0.000 1.021 441 N CA 1.292 54.417 53.050 0.125 0.000 0.887 441 N CB -0.750 37.781 38.487 0.074 0.000 0.974 441 N HN 0.240 nan 8.380 nan 0.000 0.437 442 G N -0.126 108.647 108.800 -0.045 0.000 2.394 442 G HA2 -0.183 3.777 3.960 0.000 0.000 0.215 442 G HA3 -0.183 3.777 3.960 0.000 0.000 0.215 442 G C 0.919 175.662 174.900 -0.261 0.000 1.165 442 G CA 0.269 45.249 45.100 -0.200 0.000 0.784 442 G HN 0.382 nan 8.290 nan 0.000 0.535 443 Y N 0.309 120.495 120.300 -0.189 0.000 2.578 443 Y HA 0.269 4.819 4.550 -0.000 0.000 0.297 443 Y C 2.352 178.031 175.900 -0.368 0.000 1.176 443 Y CA -0.179 57.639 58.100 -0.469 0.000 1.315 443 Y CB 0.052 37.788 38.460 -1.206 0.000 1.031 443 Y HN 0.155 nan 8.280 nan 0.000 0.524 444 I N -0.525 120.074 120.570 0.049 0.000 2.364 444 I HA -0.142 4.028 4.170 0.000 0.000 0.241 444 I C 1.729 177.927 176.117 0.135 0.000 1.082 444 I CA 0.887 62.307 61.300 0.200 0.000 1.401 444 I CB -0.157 37.996 38.000 0.255 0.000 1.126 444 I HN -0.018 nan 8.210 nan 0.000 0.429 445 E N 0.545 120.797 120.200 0.087 0.000 2.396 445 E HA -0.181 4.169 4.350 0.000 0.000 0.200 445 E C 2.102 178.749 176.600 0.078 0.000 1.023 445 E CA 0.954 57.395 56.400 0.069 0.000 0.857 445 E CB -0.118 29.604 29.700 0.036 0.000 0.775 445 E HN 0.298 nan 8.360 nan 0.000 0.525 446 S N -1.018 114.737 115.700 0.092 0.000 2.371 446 S HA -0.107 4.363 4.470 0.000 0.000 0.219 446 S C 2.110 176.813 174.600 0.171 0.000 1.040 446 S CA 0.804 59.103 58.200 0.165 0.000 0.958 446 S CB -0.663 62.699 63.200 0.270 0.000 0.860 446 S HN 0.559 nan 8.310 nan 0.000 0.487 447 C N 1.803 121.189 119.300 0.144 0.000 2.432 447 C HA -0.043 4.417 4.460 0.000 0.000 0.277 447 C C 2.786 177.864 174.990 0.148 0.000 1.249 447 C CA 1.674 60.767 59.018 0.125 0.000 1.725 447 C CB -1.696 26.140 27.740 0.159 0.000 2.028 447 C HN 0.725 nan 8.230 nan 0.000 0.477 448 Q N 0.058 119.974 119.800 0.194 0.000 2.135 448 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 448 Q C 2.233 178.321 176.000 0.146 0.000 0.981 448 Q CA 2.151 58.083 55.803 0.215 0.000 0.856 448 Q CB -0.288 28.546 28.738 0.159 0.000 0.902 448 Q HN 0.804 nan 8.270 nan 0.000 0.425 449 E N 0.347 120.615 120.200 0.114 0.000 2.028 449 E HA -0.173 4.177 4.350 0.000 0.000 0.190 449 E C 1.964 178.607 176.600 0.073 0.000 0.984 449 E CA 0.672 57.126 56.400 0.090 0.000 0.800 449 E CB 0.157 29.910 29.700 0.088 0.000 0.758 449 E HN 0.191 nan 8.360 nan 0.000 0.448 450 I N 1.270 121.898 120.570 0.097 0.000 2.113 450 I HA -0.221 3.949 4.170 0.000 0.000 0.238 450 I C 2.616 178.715 176.117 -0.029 0.000 1.070 450 I CA 0.909 62.263 61.300 0.089 0.000 1.332 450 I CB -1.264 36.841 38.000 0.174 0.000 1.044 450 I HN 0.111 nan 8.210 nan 0.000 0.402 451 V N 1.419 121.318 119.914 -0.025 0.000 2.490 451 V HA -0.174 3.946 4.120 0.000 0.000 0.250 451 V C 2.710 178.771 176.094 -0.056 0.000 1.061 451 V CA 1.851 64.099 62.300 -0.086 0.000 1.064 451 V CB -1.465 30.258 31.823 -0.168 0.000 0.670 451 V HN 0.540 nan 8.190 nan 0.000 0.461 452 G N -0.167 108.652 108.800 0.031 0.000 2.440 452 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 452 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 452 G C 1.752 176.621 174.900 -0.052 0.000 1.154 452 G CA 1.132 46.260 45.100 0.046 0.000 0.767 452 G HN 0.612 nan 8.290 nan 0.000 0.552 453 A N 1.047 123.782 122.820 -0.142 0.000 1.898 453 A HA 0.365 4.685 4.320 0.000 0.000 0.216 453 A C 2.815 180.046 177.584 -0.590 0.000 1.181 453 A CA 2.051 53.926 52.037 -0.270 0.000 0.620 453 A CB -0.757 18.099 19.000 -0.240 0.000 0.819 453 A HN 0.799 nan 8.150 nan 0.000 0.442 454 A N -0.761 121.560 122.820 -0.832 0.000 1.940 454 A HA -0.133 4.188 4.320 0.000 0.000 0.219 454 A C 2.157 179.637 177.584 -0.174 0.000 1.176 454 A CA 1.995 53.538 52.037 -0.823 0.000 0.631 454 A CB -0.443 18.301 19.000 -0.426 0.000 0.814 454 A HN 0.443 nan 8.150 nan 0.000 0.446 455 M N -0.665 118.874 119.600 -0.102 0.000 2.193 455 M HA -0.020 4.460 4.480 0.000 0.000 0.265 455 M C 2.076 178.399 176.300 0.039 0.000 1.071 455 M CA 1.689 56.991 55.300 0.005 0.000 1.140 455 M CB -1.178 31.438 32.600 0.026 0.000 1.369 455 M HN 0.544 nan 8.290 nan 0.000 0.423 456 K N -0.054 120.361 120.400 0.025 0.000 2.103 456 K HA -0.202 4.118 4.320 0.000 0.000 0.207 456 K C 2.001 178.680 176.600 0.132 0.000 1.048 456 K CA 1.333 57.658 56.287 0.062 0.000 0.930 456 K CB -0.234 32.291 32.500 0.042 0.000 0.716 456 K HN 0.113 nan 8.250 nan 0.000 0.444 457 F N 2.172 122.113 119.950 -0.015 0.000 2.075 457 F HA -0.207 4.320 4.527 0.000 0.000 0.297 457 F C 2.307 178.182 175.800 0.125 0.000 1.113 457 F CA 2.049 60.109 58.000 0.100 0.000 1.218 457 F CB -0.363 38.761 39.000 0.206 0.000 0.984 457 F HN -0.045 nan 8.300 nan 0.000 0.472 458 K N 0.659 121.141 120.400 0.137 0.000 2.044 458 K HA -0.290 4.030 4.320 0.000 0.000 0.210 458 K C 2.379 178.952 176.600 -0.046 0.000 1.049 458 K CA 1.985 58.286 56.287 0.023 0.000 0.927 458 K CB -0.424 32.134 32.500 0.097 0.000 0.713 458 K HN 0.299 nan 8.250 nan 0.000 0.443 459 K N -0.380 120.022 120.400 0.004 0.000 2.057 459 K HA -0.216 4.104 4.320 0.000 0.000 0.207 459 K C 2.172 178.755 176.600 -0.028 0.000 1.049 459 K CA 1.548 57.832 56.287 -0.006 0.000 0.931 459 K CB -0.280 32.236 32.500 0.025 0.000 0.714 459 K HN 0.275 nan 8.250 nan 0.000 0.440 460 Y N 1.802 122.022 120.300 -0.134 0.000 2.293 460 Y HA -0.109 4.441 4.550 0.000 0.000 0.291 460 Y C 1.682 177.446 175.900 -0.226 0.000 1.137 460 Y CA 1.491 59.498 58.100 -0.155 0.000 1.202 460 Y CB 0.033 38.412 38.460 -0.135 0.000 0.990 460 Y HN 0.136 nan 8.280 nan 0.000 0.537 461 I N -2.087 118.320 120.570 -0.272 0.000 3.684 461 I HA 0.018 4.188 4.170 0.000 0.000 0.304 461 I C 1.416 177.358 176.117 -0.292 0.000 1.278 461 I CA 0.554 61.626 61.300 -0.381 0.000 1.272 461 I CB -0.246 37.426 38.000 -0.547 0.000 1.029 461 I HN 0.267 nan 8.210 nan 0.000 0.458 462 Q N 1.541 121.207 119.800 -0.222 0.000 2.263 462 Q HA 0.012 4.353 4.340 0.000 0.000 0.196 462 Q C 1.818 177.715 176.000 -0.171 0.000 0.965 462 Q CA 0.734 56.442 55.803 -0.158 0.000 0.851 462 Q CB 0.115 28.795 28.738 -0.098 0.000 0.948 462 Q HN 0.533 nan 8.270 nan 0.000 0.516 463 E N 1.116 121.206 120.200 -0.184 0.000 2.007 463 E HA -0.123 4.227 4.350 0.000 0.000 0.194 463 E C 0.305 176.745 176.600 -0.266 0.000 0.999 463 E CA 0.870 57.159 56.400 -0.185 0.000 0.811 463 E CB 0.021 29.628 29.700 -0.155 0.000 0.762 463 E HN 0.208 nan 8.360 nan 0.000 0.450 464 N N -0.235 118.188 118.700 -0.462 0.000 2.405 464 N HA 0.249 4.989 4.740 0.000 0.000 0.269 464 N C -0.180 175.054 175.510 -0.459 0.000 1.249 464 N CA -0.374 52.346 53.050 -0.551 0.000 0.974 464 N CB 0.389 38.258 38.487 -1.030 0.000 1.204 464 N HN 0.073 nan 8.380 nan 0.000 0.565 465 I N -1.602 118.751 120.570 -0.362 0.000 7.174 465 I HA -0.190 3.980 4.170 0.000 0.000 0.126 465 I C -1.824 174.165 176.117 -0.214 0.000 1.730 465 I CA -0.344 60.800 61.300 -0.260 0.000 2.263 465 I CB -1.029 36.798 38.000 -0.288 0.000 3.407 465 I HN 0.475 nan 8.210 nan 0.000 0.233 466 P HA -0.052 nan 4.420 nan 0.000 0.234 466 P C 0.775 178.020 177.300 -0.091 0.000 1.167 466 P CA 0.919 63.945 63.100 -0.122 0.000 0.763 466 P CB 0.148 31.789 31.700 -0.098 0.000 0.835 467 D N -1.200 119.144 120.400 -0.092 0.000 2.349 467 D HA 0.070 4.710 4.640 0.000 0.000 0.215 467 D C 0.654 176.928 176.300 -0.043 0.000 1.016 467 D CA 0.484 54.450 54.000 -0.057 0.000 0.870 467 D CB -0.016 40.754 40.800 -0.050 0.000 0.917 467 D HN 0.210 nan 8.370 nan 0.000 0.524 468 L N 0.600 121.775 121.223 -0.081 0.000 2.344 468 L HA 0.392 4.732 4.340 0.000 0.000 0.272 468 L C -0.448 176.413 176.870 -0.014 0.000 1.035 468 L CA -0.789 54.020 54.840 -0.052 0.000 0.807 468 L CB 1.417 43.338 42.059 -0.230 0.000 1.237 468 L HN -0.274 nan 8.230 nan 0.000 0.442 469 D N 2.602 123.049 120.400 0.079 0.000 2.505 469 D HA 0.337 4.977 4.640 0.000 0.000 0.250 469 D C -0.112 176.259 176.300 0.118 0.000 1.164 469 D CA -0.405 53.640 54.000 0.075 0.000 0.870 469 D CB 1.872 42.721 40.800 0.081 0.000 1.160 469 D HN 0.109 nan 8.370 nan 0.000 0.549 470 I N 1.539 122.154 120.570 0.075 0.000 2.775 470 I HA -0.049 4.121 4.170 0.000 0.000 0.290 470 I C 0.819 176.913 176.117 -0.038 0.000 1.203 470 I CA 0.053 61.403 61.300 0.083 0.000 1.433 470 I CB 0.189 38.218 38.000 0.049 0.000 1.354 470 I HN 0.295 nan 8.210 nan 0.000 0.579 471 M N 5.311 124.847 119.600 -0.107 0.000 2.135 471 M HA 0.357 4.837 4.480 0.000 0.000 0.345 471 M C 0.605 176.572 176.300 -0.556 0.000 1.340 471 M CA 0.490 55.455 55.300 -0.557 0.000 1.162 471 M CB 0.165 32.516 32.600 -0.415 0.000 1.570 471 M HN 0.865 nan 8.290 nan 0.000 0.454 472 G N 3.592 112.018 108.800 -0.622 0.000 2.547 472 G HA2 -0.312 3.648 3.960 0.000 0.000 0.271 472 G HA3 -0.312 3.648 3.960 0.000 0.000 0.271 472 G C -0.069 174.834 174.900 0.006 0.000 1.209 472 G CA 0.033 45.097 45.100 -0.060 0.000 0.959 472 G HN 0.745 nan 8.290 nan 0.000 0.563 473 N N 1.907 120.633 118.700 0.042 0.000 2.790 473 N HA 0.495 5.235 4.740 0.000 0.000 0.256 473 N C -2.829 172.693 175.510 0.020 0.000 1.409 473 N CA -1.471 51.597 53.050 0.029 0.000 0.799 473 N CB 0.974 39.476 38.487 0.025 0.000 1.170 473 N HN 0.247 nan 8.380 nan 0.000 0.507 474 P HA 0.087 nan 4.420 nan 0.000 0.257 474 P C 0.461 177.726 177.300 -0.058 0.000 1.189 474 P CA 0.065 63.206 63.100 0.069 0.000 0.780 474 P CB 0.492 32.274 31.700 0.137 0.000 0.772 475 R N 2.204 122.542 120.500 -0.270 0.000 2.300 475 R HA 0.130 4.470 4.340 0.000 0.000 0.199 475 R C 0.279 176.136 176.300 -0.737 0.000 0.920 475 R CA 0.595 56.339 56.100 -0.592 0.000 1.046 475 R CB -0.124 29.639 30.300 -0.896 0.000 0.984 475 R HN 0.503 nan 8.270 nan 0.000 0.493 476 Y N -0.919 119.344 120.300 -0.062 0.000 3.258 476 Y HA 0.130 4.680 4.550 -0.000 0.000 0.311 476 Y C 1.909 177.763 175.900 -0.078 0.000 1.587 476 Y CA -0.465 57.569 58.100 -0.111 0.000 0.925 476 Y CB -0.216 38.188 38.460 -0.094 0.000 1.323 476 Y HN -0.183 nan 8.280 nan 0.000 0.719 477 S N -0.811 114.966 115.700 0.129 0.000 2.528 477 S HA 0.139 4.609 4.470 0.000 0.000 0.219 477 S C 0.111 174.857 174.600 0.243 0.000 0.985 477 S CA -0.018 58.239 58.200 0.095 0.000 0.914 477 S CB -0.573 62.621 63.200 -0.010 0.000 0.776 477 S HN 0.183 nan 8.310 nan 0.000 0.526 478 V N 3.339 123.377 119.914 0.208 0.000 2.439 478 V HA 0.465 4.585 4.120 0.000 0.000 0.282 478 V C -0.491 175.739 176.094 0.228 0.000 1.039 478 V CA -0.705 61.691 62.300 0.160 0.000 0.913 478 V CB 1.303 33.165 31.823 0.066 0.000 0.983 478 V HN 0.402 nan 8.190 nan 0.000 0.460 479 I N 4.490 125.225 120.570 0.275 0.000 2.447 479 I HA 0.467 4.637 4.170 0.000 0.000 0.287 479 I C 0.147 176.546 176.117 0.469 0.000 1.023 479 I CA -0.118 61.433 61.300 0.419 0.000 1.083 479 I CB 1.812 40.214 38.000 0.669 0.000 1.245 479 I HN 0.722 nan 8.210 nan 0.000 0.434 480 S N 6.308 122.252 115.700 0.407 0.000 2.607 480 S HA 0.959 5.430 4.470 0.000 0.000 0.303 480 S C -0.700 174.114 174.600 0.358 0.000 1.086 480 S CA -0.552 57.845 58.200 0.328 0.000 0.995 480 S CB 2.565 65.937 63.200 0.286 0.000 1.084 480 S HN 0.497 nan 8.310 nan 0.000 0.507 481 F N -2.035 118.017 119.950 0.168 0.000 2.741 481 F HA 0.865 5.391 4.527 -0.002 0.000 0.311 481 F C -0.604 175.237 175.800 0.068 0.000 1.149 481 F CA -0.785 57.265 58.000 0.084 0.000 0.930 481 F CB 1.029 40.071 39.000 0.070 0.000 1.312 481 F HN 0.785 nan 8.300 nan 0.000 0.450 482 S N 0.243 116.099 115.700 0.260 0.000 2.840 482 S HA 0.872 5.342 4.470 0.000 0.000 0.307 482 S C -1.599 173.110 174.600 0.182 0.000 1.180 482 S CA 0.016 58.309 58.200 0.155 0.000 0.846 482 S CB 1.655 64.913 63.200 0.096 0.000 1.233 482 S HN 1.510 nan 8.310 nan 0.000 0.548 483 S N -0.220 115.550 115.700 0.116 0.000 2.579 483 S HA 0.364 4.834 4.470 0.000 0.000 0.290 483 S C -0.600 174.037 174.600 0.061 0.000 1.123 483 S CA -0.450 57.802 58.200 0.086 0.000 0.894 483 S CB 0.909 64.159 63.200 0.083 0.000 1.095 483 S HN 0.811 nan 8.310 nan 0.000 0.450 484 K N 1.661 122.090 120.400 0.048 0.000 2.354 484 K HA 0.165 4.486 4.320 0.000 0.000 0.194 484 K C 1.151 177.767 176.600 0.027 0.000 1.045 484 K CA 0.389 56.699 56.287 0.037 0.000 1.026 484 K CB -0.349 32.171 32.500 0.034 0.000 0.866 484 K HN 0.471 nan 8.250 nan 0.000 0.530 485 T N 1.492 116.060 114.554 0.023 0.000 2.857 485 T HA 0.044 4.394 4.350 0.000 0.000 0.266 485 T C 0.567 175.276 174.700 0.016 0.000 1.048 485 T CA 0.662 62.770 62.100 0.014 0.000 1.139 485 T CB 0.031 68.902 68.868 0.006 0.000 0.874 485 T HN 0.000 nan 8.240 nan 0.000 0.455 486 L N 1.397 122.634 121.223 0.023 0.000 2.333 486 L HA 0.484 4.824 4.340 0.000 0.000 0.269 486 L C 0.090 176.982 176.870 0.036 0.000 1.010 486 L CA -1.062 53.793 54.840 0.025 0.000 0.818 486 L CB 0.749 42.821 42.059 0.022 0.000 1.306 486 L HN 0.001 nan 8.230 nan 0.000 0.430 487 N N 1.387 120.110 118.700 0.038 0.000 2.508 487 N HA 0.065 4.805 4.740 0.000 0.000 0.253 487 N C 0.978 176.529 175.510 0.068 0.000 1.145 487 N CA -0.081 53.001 53.050 0.054 0.000 0.973 487 N CB 0.190 38.711 38.487 0.056 0.000 1.305 487 N HN 0.481 nan 8.380 nan 0.000 0.506 488 I N 2.423 123.033 120.570 0.066 0.000 2.236 488 I HA -0.281 3.889 4.170 0.000 0.000 0.249 488 I C 1.983 178.130 176.117 0.051 0.000 1.102 488 I CA 1.325 62.655 61.300 0.051 0.000 1.365 488 I CB -0.698 37.324 38.000 0.036 0.000 1.051 488 I HN 0.696 nan 8.210 nan 0.000 0.420 489 H N 0.465 119.533 119.070 -0.002 0.000 2.290 489 H HA -0.160 4.395 4.556 -0.001 0.000 0.298 489 H C 2.124 177.453 175.328 0.001 0.000 1.087 489 H CA 2.032 58.079 56.048 -0.003 0.000 1.291 489 H CB 0.162 29.923 29.762 -0.001 0.000 1.369 489 H HN 0.244 nan 8.280 nan 0.000 0.492 490 E N 0.724 121.005 120.200 0.134 0.000 2.106 490 E HA -0.147 4.203 4.350 0.000 0.000 0.192 490 E C 2.471 179.072 176.600 0.000 0.000 0.984 490 E CA 0.594 57.036 56.400 0.069 0.000 0.806 490 E CB -0.442 29.309 29.700 0.085 0.000 0.750 490 E HN 0.470 nan 8.360 nan 0.000 0.458 491 L N 1.096 122.320 121.223 0.002 0.000 2.012 491 L HA -0.188 4.152 4.340 0.000 0.000 0.210 491 L C 2.355 179.197 176.870 -0.046 0.000 1.073 491 L CA 1.947 56.777 54.840 -0.017 0.000 0.748 491 L CB -0.886 41.171 42.059 -0.004 0.000 0.891 491 L HN 0.095 nan 8.230 nan 0.000 0.431 492 S N -0.108 115.549 115.700 -0.071 0.000 2.370 492 S HA -0.208 4.262 4.470 0.000 0.000 0.226 492 S C 1.512 176.067 174.600 -0.075 0.000 1.033 492 S CA 1.763 59.916 58.200 -0.079 0.000 1.011 492 S CB -0.233 62.899 63.200 -0.113 0.000 0.852 492 S HN 0.575 nan 8.310 nan 0.000 0.457 493 D N 0.874 121.213 120.400 -0.102 0.000 2.144 493 D HA -0.018 4.622 4.640 0.000 0.000 0.200 493 D C 2.244 178.524 176.300 -0.033 0.000 0.978 493 D CA 0.678 54.633 54.000 -0.074 0.000 0.833 493 D CB -0.305 40.455 40.800 -0.066 0.000 0.961 493 D HN 0.293 nan 8.370 nan 0.000 0.470 494 R N 0.334 120.822 120.500 -0.020 0.000 2.120 494 R HA -0.026 4.314 4.340 0.000 0.000 0.234 494 R C 2.444 178.754 176.300 0.015 0.000 1.123 494 R CA 0.405 56.505 56.100 -0.001 0.000 0.975 494 R CB -0.731 29.567 30.300 -0.003 0.000 0.866 494 R HN 0.326 nan 8.270 nan 0.000 0.446 495 L N -0.064 121.167 121.223 0.013 0.000 2.049 495 L HA -0.057 4.283 4.340 0.000 0.000 0.203 495 L C 2.321 179.229 176.870 0.064 0.000 1.074 495 L CA 1.048 55.937 54.840 0.081 0.000 0.749 495 L CB -0.471 41.654 42.059 0.110 0.000 0.907 495 L HN 0.050 nan 8.230 nan 0.000 0.439 496 S N -0.213 115.434 115.700 -0.090 0.000 2.419 496 S HA -0.179 4.291 4.470 0.000 0.000 0.235 496 S C 1.959 176.466 174.600 -0.155 0.000 1.019 496 S CA 1.090 59.072 58.200 -0.365 0.000 0.982 496 S CB -0.198 62.788 63.200 -0.357 0.000 0.789 496 S HN 0.260 nan 8.310 nan 0.000 0.490 497 K N 1.689 122.068 120.400 -0.036 0.000 2.288 497 K HA 0.017 4.337 4.320 0.000 0.000 0.201 497 K C 1.098 177.726 176.600 0.046 0.000 1.048 497 K CA 0.991 57.285 56.287 0.012 0.000 0.956 497 K CB -0.042 32.469 32.500 0.019 0.000 0.746 497 K HN 0.269 nan 8.250 nan 0.000 0.461 498 K N -0.681 119.777 120.400 0.095 0.000 2.404 498 K HA 0.070 4.390 4.320 0.000 0.000 0.194 498 K C 0.674 177.383 176.600 0.183 0.000 1.023 498 K CA 0.490 56.890 56.287 0.188 0.000 1.094 498 K CB 0.413 33.090 32.500 0.295 0.000 0.841 498 K HN 0.381 nan 8.250 nan 0.000 0.523 499 G N 0.967 109.795 108.800 0.048 0.000 2.175 499 G HA2 -0.211 3.749 3.960 0.000 0.000 0.244 499 G HA3 -0.211 3.749 3.960 0.000 0.000 0.244 499 G C -0.594 174.215 174.900 -0.152 0.000 0.982 499 G CA -0.337 44.719 45.100 -0.074 0.000 0.641 499 G HN 0.236 nan 8.290 nan 0.000 0.527 500 W N 1.047 122.327 121.300 -0.033 0.000 2.335 500 W HA 0.737 5.397 4.660 0.001 0.000 0.307 500 W C 0.244 176.734 176.519 -0.047 0.000 1.117 500 W CA -0.671 56.690 57.345 0.027 0.000 1.228 500 W CB 0.561 30.105 29.460 0.140 0.000 1.240 500 W HN 0.183 nan 8.180 nan 0.000 0.468 501 H N 2.834 122.015 119.070 0.186 0.000 2.595 501 H HA 0.362 4.919 4.556 0.001 0.000 0.313 501 H C -0.802 174.562 175.328 0.059 0.000 1.023 501 H CA -0.567 55.569 56.048 0.146 0.000 1.218 501 H CB 0.479 30.270 29.762 0.047 0.000 1.403 501 H HN 0.164 nan 8.280 nan 0.000 0.477 502 F N 1.250 121.290 119.950 0.150 0.000 2.397 502 F HA 0.242 4.771 4.527 0.003 0.000 0.331 502 F C 0.502 176.372 175.800 0.116 0.000 1.090 502 F CA -1.053 57.022 58.000 0.124 0.000 1.065 502 F CB 0.780 39.846 39.000 0.111 0.000 1.184 502 F HN 0.470 nan 8.300 nan 0.000 0.499 503 N N 1.901 120.785 118.700 0.307 0.000 2.438 503 N HA 0.309 5.049 4.740 0.000 0.000 0.267 503 N C -0.371 175.181 175.510 0.070 0.000 1.222 503 N CA -0.163 53.006 53.050 0.198 0.000 0.930 503 N CB 0.642 39.283 38.487 0.257 0.000 1.083 503 N HN 0.662 nan 8.380 nan 0.000 0.476 504 A N 3.258 126.105 122.820 0.045 0.000 2.454 504 A HA 0.383 4.703 4.320 0.000 0.000 0.260 504 A C 0.143 177.696 177.584 -0.053 0.000 1.106 504 A CA -0.176 51.852 52.037 -0.014 0.000 0.780 504 A CB -0.051 18.941 19.000 -0.013 0.000 1.044 504 A HN 0.672 nan 8.150 nan 0.000 0.498 505 L N 1.412 122.583 121.223 -0.086 0.000 2.298 505 L HA 0.713 5.053 4.340 0.000 0.000 0.268 505 L C 0.283 177.128 176.870 -0.042 0.000 1.010 505 L CA -0.863 53.916 54.840 -0.101 0.000 0.812 505 L CB 1.755 43.699 42.059 -0.192 0.000 1.331 505 L HN 0.957 nan 8.230 nan 0.000 0.450 506 Q N -0.829 118.953 119.800 -0.030 0.000 2.462 506 Q HA 0.433 4.773 4.340 0.000 0.000 0.285 506 Q C -1.508 174.506 176.000 0.024 0.000 1.035 506 Q CA -1.104 54.700 55.803 0.002 0.000 0.799 506 Q CB 1.923 30.658 28.738 -0.006 0.000 1.452 506 Q HN 0.408 nan 8.270 nan 0.000 0.404 507 K N 0.372 120.793 120.400 0.035 0.000 4.405 507 K HA -0.124 4.196 4.320 0.000 0.000 0.287 507 K C -2.390 174.276 176.600 0.110 0.000 0.905 507 K CA 0.322 56.639 56.287 0.050 0.000 0.867 507 K CB -1.555 30.957 32.500 0.019 0.000 1.652 507 K HN 0.582 nan 8.250 nan 0.000 0.435 508 P HA 0.179 nan 4.420 nan 0.000 0.279 508 P C -0.252 177.100 177.300 0.086 0.000 1.252 508 P CA -0.826 62.337 63.100 0.106 0.000 0.811 508 P CB 0.815 32.594 31.700 0.132 0.000 1.035 509 V N 1.439 121.388 119.914 0.057 0.000 2.434 509 V HA 0.355 4.475 4.120 0.000 0.000 0.281 509 V C 0.746 176.858 176.094 0.029 0.000 1.005 509 V CA 1.168 63.492 62.300 0.041 0.000 1.089 509 V CB -0.947 30.904 31.823 0.046 0.000 0.978 509 V HN 0.877 nan 8.190 nan 0.000 0.474 510 A N 5.622 128.434 122.820 -0.012 0.000 3.136 510 A HA 1.044 5.364 4.320 0.000 0.000 0.299 510 A C -0.907 176.575 177.584 -0.170 0.000 1.197 510 A CA -0.404 51.584 52.037 -0.080 0.000 0.640 510 A CB 1.660 20.635 19.000 -0.042 0.000 1.440 510 A HN 1.296 nan 8.150 nan 0.000 0.614 511 L N -2.424 118.607 121.223 -0.320 0.000 2.789 511 L HA 0.788 5.128 4.340 0.000 0.000 0.258 511 L C -1.162 175.501 176.870 -0.346 0.000 0.966 511 L CA -1.008 53.655 54.840 -0.295 0.000 0.916 511 L CB 1.853 43.776 42.059 -0.227 0.000 1.475 511 L HN 1.347 nan 8.230 nan 0.000 0.418 512 H N 1.928 120.935 119.070 -0.104 0.000 2.943 512 H HA 0.862 5.418 4.556 -0.000 0.000 0.323 512 H C -1.642 173.812 175.328 0.210 0.000 1.296 512 H CA -1.610 54.462 56.048 0.040 0.000 1.155 512 H CB 1.898 31.649 29.762 -0.017 0.000 1.882 512 H HN 0.866 nan 8.280 nan 0.000 0.553 513 M N 1.811 121.429 119.600 0.030 0.000 2.067 513 M HA 0.689 5.169 4.480 0.000 0.000 0.286 513 M C -1.462 174.489 176.300 -0.583 0.000 0.922 513 M CA -0.414 54.642 55.300 -0.405 0.000 0.937 513 M CB 1.037 33.307 32.600 -0.550 0.000 1.550 513 M HN 0.826 nan 8.290 nan 0.000 0.433 514 A N 4.867 127.300 122.820 -0.645 0.000 2.395 514 A HA 0.530 4.850 4.320 0.000 0.000 0.286 514 A C -0.891 176.545 177.584 -0.248 0.000 1.193 514 A CA -0.202 51.622 52.037 -0.355 0.000 0.852 514 A CB -0.635 18.178 19.000 -0.312 0.000 1.118 514 A HN 0.757 nan 8.150 nan 0.000 0.524 515 F N 2.695 122.618 119.950 -0.046 0.000 2.506 515 F HA 0.314 4.841 4.527 -0.000 0.000 0.371 515 F C 1.543 177.431 175.800 0.147 0.000 1.078 515 F CA 0.931 58.921 58.000 -0.016 0.000 1.195 515 F CB 1.146 40.139 39.000 -0.012 0.000 1.099 515 F HN 0.676 nan 8.300 nan 0.000 0.548 516 T N 0.430 115.070 114.554 0.143 0.000 2.919 516 T HA 0.349 4.699 4.350 0.000 0.000 0.282 516 T C 1.251 176.024 174.700 0.123 0.000 1.020 516 T CA -0.977 61.227 62.100 0.172 0.000 0.994 516 T CB 1.551 70.365 68.868 -0.089 0.000 1.180 516 T HN 0.626 nan 8.240 nan 0.000 0.566 517 R N -0.519 120.033 120.500 0.087 0.000 2.105 517 R HA -0.028 4.312 4.340 0.000 0.000 0.239 517 R C 2.049 178.186 176.300 -0.272 0.000 1.135 517 R CA 1.316 57.356 56.100 -0.100 0.000 0.967 517 R CB -0.702 29.392 30.300 -0.344 0.000 0.861 517 R HN 0.735 nan 8.270 nan 0.000 0.442 518 L N 0.005 121.094 121.223 -0.223 0.000 2.044 518 L HA -0.103 4.237 4.340 0.000 0.000 0.205 518 L C 2.381 179.003 176.870 -0.414 0.000 1.075 518 L CA 1.527 56.197 54.840 -0.284 0.000 0.747 518 L CB -0.430 41.587 42.059 -0.069 0.000 0.903 518 L HN 0.261 nan 8.230 nan 0.000 0.435 519 S N -0.025 115.537 115.700 -0.229 0.000 2.607 519 S HA 0.073 4.543 4.470 0.000 0.000 0.224 519 S C 1.748 176.337 174.600 -0.018 0.000 0.969 519 S CA 0.385 58.490 58.200 -0.159 0.000 0.927 519 S CB -0.175 62.861 63.200 -0.273 0.000 0.772 519 S HN 0.287 nan 8.310 nan 0.000 0.533 520 A N 1.415 124.157 122.820 -0.131 0.000 2.255 520 A HA 0.057 4.377 4.320 0.000 0.000 0.206 520 A C 0.346 177.973 177.584 0.070 0.000 1.193 520 A CA 0.190 52.241 52.037 0.024 0.000 0.794 520 A CB -0.579 18.418 19.000 -0.005 0.000 0.794 520 A HN 0.667 nan 8.150 nan 0.000 0.481 521 H N -0.345 118.801 119.070 0.126 0.000 2.565 521 H HA 0.248 4.804 4.556 -0.000 0.000 0.231 521 H C 1.082 176.490 175.328 0.132 0.000 1.692 521 H CA -0.138 55.968 56.048 0.097 0.000 1.269 521 H CB 0.086 29.887 29.762 0.065 0.000 1.615 521 H HN 0.120 nan 8.280 nan 0.000 0.554 522 V N 2.182 122.241 119.914 0.241 0.000 2.649 522 V HA -0.183 3.937 4.120 0.000 0.000 0.248 522 V C 2.075 178.253 176.094 0.140 0.000 1.054 522 V CA 1.284 63.730 62.300 0.244 0.000 1.073 522 V CB -0.314 31.706 31.823 0.327 0.000 0.699 522 V HN 0.473 nan 8.190 nan 0.000 0.463 523 V N -0.273 119.692 119.914 0.086 0.000 2.428 523 V HA -0.305 3.815 4.120 0.000 0.000 0.255 523 V C 2.359 178.433 176.094 -0.034 0.000 1.080 523 V CA 2.620 64.916 62.300 -0.006 0.000 1.083 523 V CB -1.345 30.481 31.823 0.004 0.000 0.665 523 V HN 0.683 nan 8.190 nan 0.000 0.461 524 D N 1.812 122.232 120.400 0.034 0.000 2.084 524 D HA -0.165 4.475 4.640 0.000 0.000 0.199 524 D C 1.954 178.196 176.300 -0.097 0.000 0.981 524 D CA 1.781 55.793 54.000 0.020 0.000 0.841 524 D CB -0.274 40.614 40.800 0.146 0.000 0.997 524 D HN 0.728 nan 8.370 nan 0.000 0.454 525 E N 0.553 120.672 120.200 -0.135 0.000 2.516 525 E HA -0.006 4.344 4.350 0.000 0.000 0.199 525 E C 2.109 178.646 176.600 -0.105 0.000 1.069 525 E CA 0.428 56.595 56.400 -0.389 0.000 0.876 525 E CB -0.898 28.468 29.700 -0.557 0.000 0.843 525 E HN 0.644 nan 8.360 nan 0.000 0.530 526 I N -1.909 118.624 120.570 -0.061 0.000 2.333 526 I HA -0.094 4.076 4.170 0.000 0.000 0.246 526 I C 2.152 178.149 176.117 -0.199 0.000 1.106 526 I CA 0.569 61.777 61.300 -0.154 0.000 1.411 526 I CB -0.671 36.984 38.000 -0.574 0.000 1.082 526 I HN 0.242 nan 8.210 nan 0.000 0.420 527 C N 1.732 120.895 119.300 -0.229 0.000 2.448 527 C HA -0.121 4.339 4.460 0.000 0.000 0.280 527 C C 2.539 177.480 174.990 -0.082 0.000 1.398 527 C CA 1.167 60.130 59.018 -0.092 0.000 1.774 527 C CB -1.350 26.341 27.740 -0.083 0.000 1.888 527 C HN 0.621 nan 8.230 nan 0.000 0.519 528 D N 0.290 120.588 120.400 -0.170 0.000 2.103 528 D HA -0.128 4.512 4.640 0.000 0.000 0.199 528 D C 2.050 178.234 176.300 -0.193 0.000 0.978 528 D CA 1.303 55.155 54.000 -0.247 0.000 0.829 528 D CB -0.358 40.093 40.800 -0.582 0.000 0.981 528 D HN 0.616 nan 8.370 nan 0.000 0.464 529 I N 0.674 121.151 120.570 -0.155 0.000 2.315 529 I HA -0.186 3.984 4.170 0.000 0.000 0.248 529 I C 2.553 178.620 176.117 -0.083 0.000 1.117 529 I CA 0.439 61.670 61.300 -0.116 0.000 1.404 529 I CB -0.030 37.920 38.000 -0.084 0.000 1.071 529 I HN 0.049 nan 8.210 nan 0.000 0.419 530 L N 0.914 122.120 121.223 -0.027 0.000 2.017 530 L HA -0.248 4.092 4.340 0.000 0.000 0.208 530 L C 2.755 179.607 176.870 -0.031 0.000 1.073 530 L CA 1.534 56.365 54.840 -0.014 0.000 0.745 530 L CB -0.401 41.703 42.059 0.074 0.000 0.894 530 L HN 0.150 nan 8.230 nan 0.000 0.432 531 R N -0.872 119.611 120.500 -0.028 0.000 2.096 531 R HA -0.178 4.162 4.340 0.000 0.000 0.240 531 R C 2.100 178.380 176.300 -0.033 0.000 1.139 531 R CA 2.202 58.285 56.100 -0.028 0.000 0.952 531 R CB -0.942 29.341 30.300 -0.029 0.000 0.854 531 R HN 0.434 nan 8.270 nan 0.000 0.436 532 T N 0.042 114.567 114.554 -0.049 0.000 2.788 532 T HA -0.109 4.241 4.350 0.000 0.000 0.268 532 T C 1.813 176.489 174.700 -0.039 0.000 1.044 532 T CA 1.779 63.853 62.100 -0.043 0.000 1.139 532 T CB -0.244 68.589 68.868 -0.059 0.000 0.867 532 T HN 0.340 nan 8.240 nan 0.000 0.454 533 T N 1.742 116.266 114.554 -0.050 0.000 2.857 533 T HA -0.026 4.324 4.350 0.000 0.000 0.266 533 T C 2.189 176.868 174.700 -0.035 0.000 1.048 533 T CA 0.590 62.662 62.100 -0.046 0.000 1.139 533 T CB -0.445 68.382 68.868 -0.068 0.000 0.874 533 T HN 0.149 nan 8.240 nan 0.000 0.455 534 V N 1.783 121.676 119.914 -0.034 0.000 2.407 534 V HA -0.212 3.908 4.120 0.000 0.000 0.248 534 V C 2.494 178.578 176.094 -0.018 0.000 1.055 534 V CA 1.678 63.962 62.300 -0.026 0.000 1.049 534 V CB -0.620 31.190 31.823 -0.022 0.000 0.662 534 V HN 0.558 nan 8.190 nan 0.000 0.455 535 Q N -1.085 118.705 119.800 -0.016 0.000 2.311 535 Q HA -0.115 4.225 4.340 0.000 0.000 0.203 535 Q C 2.211 178.207 176.000 -0.006 0.000 0.954 535 Q CA 0.744 56.542 55.803 -0.008 0.000 0.885 535 Q CB -0.002 28.733 28.738 -0.005 0.000 0.963 535 Q HN 0.614 nan 8.270 nan 0.000 0.471 536 E N 0.872 121.066 120.200 -0.009 0.000 2.008 536 E HA -0.139 4.211 4.350 0.000 0.000 0.191 536 E C 2.033 178.631 176.600 -0.003 0.000 0.986 536 E CA 0.984 57.381 56.400 -0.004 0.000 0.807 536 E CB -0.203 29.494 29.700 -0.006 0.000 0.766 536 E HN 0.300 nan 8.360 nan 0.000 0.450 537 L N 0.012 121.230 121.223 -0.008 0.000 2.349 537 L HA -0.039 4.302 4.340 0.000 0.000 0.220 537 L C 1.242 178.108 176.870 -0.006 0.000 1.130 537 L CA 1.426 56.261 54.840 -0.008 0.000 0.791 537 L CB -0.779 41.272 42.059 -0.014 0.000 0.918 537 L HN -0.161 nan 8.230 nan 0.000 0.444 538 K N 0.525 120.921 120.400 -0.006 0.000 3.173 538 K HA 0.349 4.669 4.320 0.000 0.000 0.255 538 K C -0.380 176.220 176.600 -0.001 0.000 1.235 538 K CA -0.025 56.260 56.287 -0.004 0.000 1.250 538 K CB -0.043 32.454 32.500 -0.005 0.000 1.382 538 K HN 0.258 nan 8.250 nan 0.000 0.421 539 S N 1.142 116.842 115.700 0.001 0.000 2.750 539 S HA 0.184 4.654 4.470 0.000 0.000 0.276 539 S C -0.505 174.097 174.600 0.004 0.000 1.165 539 S CA -0.985 57.218 58.200 0.003 0.000 1.047 539 S CB 1.632 64.836 63.200 0.006 0.000 1.056 539 S HN 0.169 nan 8.310 nan 0.000 0.481 568 K N 0.814 121.217 120.400 0.005 0.000 2.365 568 K HA 0.155 4.475 4.320 0.000 0.000 0.199 568 K C 2.014 178.631 176.600 0.029 0.000 1.045 568 K CA 0.508 56.802 56.287 0.012 0.000 0.962 568 K CB 0.610 33.116 32.500 0.010 0.000 0.759 568 K HN 0.228 nan 8.250 nan 0.000 0.469 569 L N 0.862 122.111 121.223 0.043 0.000 2.162 569 L HA -0.009 4.331 4.340 0.000 0.000 0.205 569 L C 1.996 178.939 176.870 0.122 0.000 1.086 569 L CA 0.718 55.608 54.840 0.083 0.000 0.778 569 L CB 0.050 42.160 42.059 0.086 0.000 0.928 569 L HN 0.115 nan 8.230 nan 0.000 0.446 570 I N -0.810 119.807 120.570 0.078 0.000 2.208 570 I HA -0.281 3.889 4.170 0.000 0.000 0.245 570 I C 2.321 178.496 176.117 0.097 0.000 1.097 570 I CA 1.099 62.447 61.300 0.081 0.000 1.363 570 I CB -0.304 37.710 38.000 0.022 0.000 1.051 570 I HN 0.093 nan 8.210 nan 0.000 0.413 571 V N 1.175 121.126 119.914 0.061 0.000 2.594 571 V HA -0.208 3.912 4.120 0.000 0.000 0.253 571 V C 2.569 178.698 176.094 0.059 0.000 1.069 571 V CA 1.947 64.278 62.300 0.051 0.000 1.082 571 V CB -1.455 30.384 31.823 0.027 0.000 0.680 571 V HN 0.581 nan 8.190 nan 0.000 0.469 572 G N -0.615 108.222 108.800 0.062 0.000 2.433 572 G HA2 -0.236 3.725 3.960 0.000 0.000 0.216 572 G HA3 -0.236 3.725 3.960 0.000 0.000 0.216 572 G C 1.337 176.199 174.900 -0.064 0.000 1.186 572 G CA 0.633 45.725 45.100 -0.013 0.000 0.779 572 G HN 0.503 nan 8.290 nan 0.000 0.543 573 F N 0.458 120.415 119.950 0.012 0.000 2.802 573 F HA 0.313 4.840 4.527 0.000 0.000 0.300 573 F C 2.244 178.050 175.800 0.009 0.000 1.168 573 F CA 0.124 58.127 58.000 0.006 0.000 1.433 573 F CB 0.194 39.194 39.000 -0.000 0.000 1.115 573 F HN 0.034 nan 8.300 nan 0.000 0.582 574 L N -0.816 120.500 121.223 0.156 0.000 2.168 574 L HA -0.087 4.253 4.340 0.000 0.000 0.203 574 L C 1.675 178.637 176.870 0.153 0.000 1.078 574 L CA 0.752 55.672 54.840 0.132 0.000 0.780 574 L CB -0.363 41.764 42.059 0.113 0.000 0.939 574 L HN -0.067 nan 8.230 nan 0.000 0.451 575 D N 0.614 121.079 120.400 0.108 0.000 2.269 575 D HA -0.089 4.551 4.640 0.000 0.000 0.208 575 D C 1.969 178.333 176.300 0.106 0.000 0.963 575 D CA 1.073 55.146 54.000 0.123 0.000 0.864 575 D CB 0.061 40.888 40.800 0.046 0.000 0.936 575 D HN 0.231 nan 8.370 nan 0.000 0.505 576 A N 0.083 122.910 122.820 0.012 0.000 2.235 576 A HA 0.067 4.387 4.320 0.000 0.000 0.208 576 A C 1.740 179.291 177.584 -0.054 0.000 1.172 576 A CA 0.147 52.154 52.037 -0.049 0.000 0.786 576 A CB -0.516 18.383 19.000 -0.169 0.000 0.804 576 A HN 0.208 nan 8.150 nan 0.000 0.479 577 L N -1.355 119.810 121.223 -0.096 0.000 2.612 577 L HA 0.128 4.468 4.340 0.000 0.000 0.230 577 L C -0.596 175.814 176.870 -0.766 0.000 1.140 577 L CA 0.241 54.837 54.840 -0.407 0.000 0.896 577 L CB -0.164 41.584 42.059 -0.519 0.000 1.065 577 L HN 0.482 nan 8.230 nan 0.000 0.447 578 Y N -0.470 119.829 120.300 -0.000 0.000 2.517 578 Y HA 0.403 4.953 4.550 0.000 0.000 0.346 578 Y C -0.050 175.846 175.900 -0.006 0.000 1.113 578 Y CA -0.901 57.199 58.100 -0.001 0.000 1.295 578 Y CB 0.512 38.972 38.460 -0.000 0.000 1.094 578 Y HN -0.153 nan 8.280 nan 0.000 0.608 579 K N 0.000 120.446 120.400 0.077 0.000 2.780 579 K HA 0.000 4.320 4.320 0.000 0.000 0.191 579 K CA 0.000 56.315 56.287 0.047 0.000 0.838 579 K CB 0.000 32.507 32.500 0.012 0.000 1.064 579 K HN 0.000 nan 8.250 nan 0.000 0.543