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 1ror_1_B DATA FIRST_RESID 152 DATA SEQUENCE SISRFGVNTE NEDHLAKELE DLNKWGLNIF NVAGYSHNRP LTCIMYAIFQ DATA SEQUENCE ERDLLKTFRI SSDTFITYMM TLEDHYHSDV AYHNSLHAAD VAQSTHVLLS DATA SEQUENCE TPALDAVFTD LEILAAIFAA AIHDVDHPGV SNQFLINTNS ELALMYNDES DATA SEQUENCE VLENHHLAVG FKLLQEEHCD IFMNLTKKQR QTLRKMVIDM VLATDMSKHM DATA SEQUENCE SLLADLKTMV ETKKVTSSGV LLLDNYTDRI QVLRNMVHCA DLSNPTKSLE DATA SEQUENCE LYRQWTDRIM EEFFQQGDKE RERGMEISPM CDKHTASVEK SQVGFIDYIV DATA SEQUENCE HPLWETWADL VQPDAQDILD TLEDNRNWYQ SMIPQAP 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 152 S HA 0.000 nan 4.470 nan 0.000 0.327 152 S C 0.000 174.641 174.600 0.068 0.000 1.055 152 S CA 0.000 58.225 58.200 0.042 0.000 1.107 152 S CB 0.000 63.214 63.200 0.023 0.000 0.593 153 I N 4.712 125.405 120.570 0.204 0.000 3.492 153 I HA 0.068 4.238 4.170 -0.000 0.000 0.305 153 I C 1.604 177.899 176.117 0.297 0.000 1.256 153 I CA 1.502 63.010 61.300 0.346 0.000 1.244 153 I CB -0.461 37.703 38.000 0.273 0.000 1.001 153 I HN 0.648 nan 8.210 nan 0.000 0.536 154 S N -0.850 114.938 115.700 0.148 0.000 2.475 154 S HA 0.087 4.557 4.470 -0.000 0.000 0.224 154 S C 1.951 176.559 174.600 0.014 0.000 1.042 154 S CA -0.240 58.009 58.200 0.083 0.000 0.935 154 S CB -0.321 62.899 63.200 0.033 0.000 0.801 154 S HN 0.453 nan 8.310 nan 0.000 0.509 155 R N 0.118 120.550 120.500 -0.113 0.000 2.377 155 R HA 0.109 4.449 4.340 -0.000 0.000 0.207 155 R C 0.498 176.589 176.300 -0.349 0.000 1.075 155 R CA 0.829 56.771 56.100 -0.264 0.000 1.035 155 R CB -0.493 29.568 30.300 -0.398 0.000 0.857 155 R HN 0.458 nan 8.270 nan 0.000 0.475 156 F N -0.170 119.750 119.950 -0.050 0.000 2.789 156 F HA 0.204 4.731 4.527 -0.000 0.000 0.300 156 F C 1.738 177.523 175.800 -0.024 0.000 1.132 156 F CA 0.418 58.403 58.000 -0.026 0.000 1.404 156 F CB 0.100 39.102 39.000 0.003 0.000 1.114 156 F HN 0.110 nan 8.300 nan 0.000 0.584 157 G N 1.429 110.279 108.800 0.084 0.000 2.379 157 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.297 157 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.297 157 G C -0.106 174.827 174.900 0.056 0.000 1.004 157 G CA 0.332 45.441 45.100 0.015 0.000 0.921 157 G HN 0.183 nan 8.290 nan 0.000 0.511 158 V N 1.148 121.132 119.914 0.117 0.000 2.350 158 V HA 0.335 4.455 4.120 -0.000 0.000 0.276 158 V C 0.643 176.779 176.094 0.069 0.000 1.028 158 V CA -0.688 61.679 62.300 0.112 0.000 0.860 158 V CB 1.109 33.009 31.823 0.128 0.000 0.990 158 V HN 0.654 nan 8.190 nan 0.000 0.453 159 N N 3.014 121.746 118.700 0.053 0.000 2.381 159 N HA 0.009 4.749 4.740 -0.000 0.000 0.241 159 N C 1.020 176.533 175.510 0.004 0.000 1.279 159 N CA 0.126 53.191 53.050 0.026 0.000 0.896 159 N CB 0.141 38.641 38.487 0.022 0.000 1.118 159 N HN 0.481 nan 8.380 nan 0.000 0.438 160 T N -0.861 113.687 114.554 -0.010 0.000 2.822 160 T HA -0.241 4.109 4.350 -0.000 0.000 0.270 160 T C 1.326 175.983 174.700 -0.073 0.000 1.064 160 T CA 1.823 63.904 62.100 -0.031 0.000 1.131 160 T CB -0.387 68.464 68.868 -0.028 0.000 0.858 160 T HN 0.745 nan 8.240 nan 0.000 0.483 161 E N 2.532 122.687 120.200 -0.076 0.000 2.000 161 E HA -0.170 4.180 4.350 -0.000 0.000 0.199 161 E C 2.016 178.477 176.600 -0.231 0.000 1.011 161 E CA 1.712 58.027 56.400 -0.143 0.000 0.836 161 E CB -0.688 28.959 29.700 -0.088 0.000 0.778 161 E HN 0.335 nan 8.360 nan 0.000 0.462 162 N N 0.688 119.317 118.700 -0.119 0.000 2.223 162 N HA -0.182 4.558 4.740 -0.000 0.000 0.185 162 N C 1.711 177.148 175.510 -0.123 0.000 1.016 162 N CA 1.248 54.237 53.050 -0.102 0.000 0.863 162 N CB -0.382 38.185 38.487 0.134 0.000 0.983 162 N HN 0.500 nan 8.380 nan 0.000 0.429 163 E N 0.823 120.980 120.200 -0.072 0.000 2.219 163 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 163 E C 1.067 177.612 176.600 -0.091 0.000 0.998 163 E CA 1.203 57.570 56.400 -0.055 0.000 0.818 163 E CB 0.037 29.720 29.700 -0.029 0.000 0.741 163 E HN 0.239 nan 8.360 nan 0.000 0.477 164 D N -0.961 119.347 120.400 -0.153 0.000 2.120 164 D HA -0.106 4.534 4.640 -0.000 0.000 0.202 164 D C 1.679 177.895 176.300 -0.141 0.000 0.972 164 D CA 1.271 55.178 54.000 -0.156 0.000 0.837 164 D CB -0.037 40.634 40.800 -0.215 0.000 0.989 164 D HN 0.343 nan 8.370 nan 0.000 0.469 165 H N -0.456 118.423 119.070 -0.320 0.000 2.321 165 H HA -0.021 4.535 4.556 -0.000 0.000 0.300 165 H C 2.269 177.350 175.328 -0.411 0.000 1.087 165 H CA 0.656 56.377 56.048 -0.546 0.000 1.319 165 H CB 0.097 29.071 29.762 -1.312 0.000 1.379 165 H HN 0.096 nan 8.280 nan 0.000 0.501 166 L N 0.343 121.462 121.223 -0.174 0.000 1.997 166 L HA -0.282 4.058 4.340 -0.000 0.000 0.216 166 L C 2.809 179.669 176.870 -0.017 0.000 1.074 166 L CA 1.099 55.925 54.840 -0.024 0.000 0.763 166 L CB -0.433 41.624 42.059 -0.003 0.000 0.890 166 L HN 0.360 nan 8.230 nan 0.000 0.434 167 A N -0.576 122.223 122.820 -0.035 0.000 1.978 167 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 167 A C 2.220 179.799 177.584 -0.008 0.000 1.170 167 A CA 2.043 54.068 52.037 -0.020 0.000 0.636 167 A CB -0.396 18.589 19.000 -0.024 0.000 0.810 167 A HN 0.277 nan 8.150 nan 0.000 0.448 168 K N 0.145 120.537 120.400 -0.013 0.000 2.025 168 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 168 K C 1.866 178.475 176.600 0.015 0.000 1.049 168 K CA 1.745 58.032 56.287 0.000 0.000 0.933 168 K CB -0.207 32.292 32.500 -0.001 0.000 0.714 168 K HN 0.400 nan 8.250 nan 0.000 0.438 169 E N 0.454 120.670 120.200 0.027 0.000 2.110 169 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 169 E C 1.848 178.477 176.600 0.048 0.000 0.988 169 E CA 0.891 57.326 56.400 0.059 0.000 0.804 169 E CB -0.147 29.625 29.700 0.120 0.000 0.745 169 E HN 0.360 nan 8.360 nan 0.000 0.458 170 L N 0.974 122.217 121.223 0.034 0.000 2.622 170 L HA -0.066 4.274 4.340 -0.000 0.000 0.233 170 L C 1.896 178.786 176.870 0.033 0.000 1.156 170 L CA 0.408 55.265 54.840 0.029 0.000 0.866 170 L CB -0.279 41.786 42.059 0.010 0.000 0.980 170 L HN 0.066 nan 8.230 nan 0.000 0.448 171 E N 0.033 120.253 120.200 0.033 0.000 2.274 171 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 171 E C 0.691 177.320 176.600 0.049 0.000 0.996 171 E CA 0.639 57.060 56.400 0.035 0.000 0.840 171 E CB 0.181 29.898 29.700 0.028 0.000 0.772 171 E HN 0.483 nan 8.360 nan 0.000 0.491 172 D N 0.417 120.850 120.400 0.056 0.000 2.342 172 D HA -0.016 4.623 4.640 -0.000 0.000 0.221 172 D C 1.613 177.967 176.300 0.091 0.000 1.101 172 D CA -0.044 53.998 54.000 0.070 0.000 0.837 172 D CB 0.383 41.221 40.800 0.064 0.000 0.938 172 D HN 0.087 nan 8.370 nan 0.000 0.508 173 L N 1.403 122.681 121.223 0.092 0.000 2.064 173 L HA -0.202 4.138 4.340 -0.000 0.000 0.216 173 L C 1.088 178.091 176.870 0.222 0.000 1.077 173 L CA 1.700 56.615 54.840 0.125 0.000 0.766 173 L CB -0.308 41.808 42.059 0.095 0.000 0.890 173 L HN -0.041 nan 8.230 nan 0.000 0.435 174 N N -0.261 118.553 118.700 0.191 0.000 2.276 174 N HA 0.074 4.814 4.740 -0.000 0.000 0.212 174 N C -0.380 175.210 175.510 0.133 0.000 1.127 174 N CA 0.236 53.384 53.050 0.163 0.000 0.834 174 N CB 0.193 38.749 38.487 0.115 0.000 1.014 174 N HN 0.472 nan 8.380 nan 0.000 0.491 175 K N -0.580 119.910 120.400 0.151 0.000 2.207 175 K HA 0.159 4.479 4.320 -0.000 0.000 0.255 175 K C 0.272 177.010 176.600 0.230 0.000 0.941 175 K CA -0.780 55.609 56.287 0.171 0.000 0.825 175 K CB 1.989 34.565 32.500 0.127 0.000 1.119 175 K HN 0.055 nan 8.250 nan 0.000 0.430 176 W N 2.358 123.676 121.300 0.031 0.000 2.421 176 W HA -0.080 4.579 4.660 -0.000 0.000 0.270 176 W C 0.846 177.384 176.519 0.032 0.000 1.233 176 W CA 1.448 58.806 57.345 0.023 0.000 1.226 176 W CB 0.390 29.848 29.460 -0.004 0.000 1.121 176 W HN 0.872 nan 8.180 nan 0.000 0.579 177 G N 0.854 109.760 108.800 0.177 0.000 3.088 177 G HA2 0.010 3.970 3.960 -0.000 0.000 0.212 177 G HA3 0.010 3.970 3.960 -0.000 0.000 0.212 177 G C 0.356 175.285 174.900 0.049 0.000 1.173 177 G CA -0.497 44.657 45.100 0.090 0.000 0.779 177 G HN 0.115 nan 8.290 nan 0.000 0.540 178 L N 0.632 121.877 121.223 0.037 0.000 2.514 178 L HA 0.178 4.518 4.340 -0.000 0.000 0.280 178 L C -0.218 176.666 176.870 0.024 0.000 1.223 178 L CA -0.341 54.519 54.840 0.033 0.000 0.864 178 L CB 0.661 42.739 42.059 0.033 0.000 1.118 178 L HN -0.010 nan 8.230 nan 0.000 0.494 179 N N 4.479 123.204 118.700 0.041 0.000 2.609 179 N HA 0.076 4.816 4.740 -0.000 0.000 0.234 179 N C 0.592 176.115 175.510 0.021 0.000 1.001 179 N CA -0.310 52.779 53.050 0.064 0.000 0.926 179 N CB 1.102 39.637 38.487 0.080 0.000 1.130 179 N HN 0.748 nan 8.380 nan 0.000 0.510 180 I N 3.624 124.155 120.570 -0.064 0.000 2.614 180 I HA -0.058 4.112 4.170 -0.000 0.000 0.258 180 I C 1.128 177.100 176.117 -0.242 0.000 1.189 180 I CA 1.036 62.238 61.300 -0.163 0.000 1.462 180 I CB -0.171 37.703 38.000 -0.209 0.000 1.092 180 I HN 0.413 nan 8.210 nan 0.000 0.442 181 F N 0.710 120.580 119.950 -0.133 0.000 2.134 181 F HA -0.212 4.315 4.527 0.000 0.000 0.299 181 F C 2.344 178.023 175.800 -0.200 0.000 1.097 181 F CA 1.408 59.284 58.000 -0.206 0.000 1.264 181 F CB -1.005 37.829 39.000 -0.277 0.000 1.001 181 F HN 0.164 nan 8.300 nan 0.000 0.479 182 N N 0.258 118.964 118.700 0.008 0.000 2.171 182 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 182 N C 2.149 177.589 175.510 -0.116 0.000 1.021 182 N CA 1.186 54.156 53.050 -0.134 0.000 0.854 182 N CB -0.810 37.686 38.487 0.015 0.000 0.994 182 N HN 0.116 nan 8.380 nan 0.000 0.426 183 V N 1.871 121.792 119.914 0.012 0.000 2.332 183 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 183 V C 2.439 178.536 176.094 0.005 0.000 1.055 183 V CA 1.920 64.253 62.300 0.055 0.000 1.038 183 V CB -0.930 30.903 31.823 0.016 0.000 0.651 183 V HN 0.312 nan 8.190 nan 0.000 0.450 184 A N 0.274 123.056 122.820 -0.065 0.000 1.929 184 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 184 A C 2.372 179.900 177.584 -0.093 0.000 1.176 184 A CA 1.598 53.594 52.037 -0.068 0.000 0.628 184 A CB -0.989 17.952 19.000 -0.098 0.000 0.816 184 A HN 0.536 nan 8.150 nan 0.000 0.444 185 G N -2.193 106.490 108.800 -0.196 0.000 2.471 185 G HA2 -0.072 3.887 3.960 -0.000 0.000 0.219 185 G HA3 -0.072 3.887 3.960 -0.000 0.000 0.219 185 G C 1.061 175.810 174.900 -0.252 0.000 1.125 185 G CA 0.883 45.807 45.100 -0.294 0.000 0.775 185 G HN 0.547 nan 8.290 nan 0.000 0.548 186 Y N 0.531 120.849 120.300 0.031 0.000 2.458 186 Y HA 0.251 4.801 4.550 -0.000 0.000 0.256 186 Y C 1.668 177.605 175.900 0.062 0.000 1.159 186 Y CA -0.399 57.737 58.100 0.060 0.000 1.261 186 Y CB 0.412 38.916 38.460 0.073 0.000 1.119 186 Y HN 0.206 nan 8.280 nan 0.000 0.524 187 S N -1.584 114.220 115.700 0.174 0.000 2.835 187 S HA 0.142 4.611 4.470 -0.000 0.000 0.248 187 S C -0.047 174.691 174.600 0.230 0.000 1.070 187 S CA -0.386 57.919 58.200 0.175 0.000 1.090 187 S CB -0.775 62.487 63.200 0.103 0.000 0.978 187 S HN 0.496 nan 8.310 nan 0.000 0.510 188 H N 2.106 121.230 119.070 0.090 0.000 2.655 188 H HA -0.212 4.344 4.556 -0.000 0.000 0.313 188 H C 0.368 175.721 175.328 0.042 0.000 1.141 188 H CA 1.284 57.369 56.048 0.062 0.000 1.138 188 H CB -1.422 28.382 29.762 0.070 0.000 1.446 188 H HN 0.872 nan 8.280 nan 0.000 0.415 189 N N 0.096 118.783 118.700 -0.021 0.000 2.738 189 N HA -0.187 4.552 4.740 -0.000 0.000 0.249 189 N C -0.744 174.781 175.510 0.025 0.000 1.047 189 N CA 1.143 54.174 53.050 -0.033 0.000 0.707 189 N CB -0.220 38.215 38.487 -0.087 0.000 0.937 189 N HN 0.407 nan 8.380 nan 0.000 0.545 190 R N -0.141 120.404 120.500 0.075 0.000 2.886 190 R HA 0.256 4.596 4.340 -0.000 0.000 0.306 190 R C -1.783 174.567 176.300 0.083 0.000 1.300 190 R CA -1.185 54.974 56.100 0.097 0.000 1.441 190 R CB 0.668 31.082 30.300 0.189 0.000 1.328 190 R HN 0.346 nan 8.270 nan 0.000 0.629 191 P HA -0.166 nan 4.420 nan 0.000 0.217 191 P C 1.355 178.645 177.300 -0.017 0.000 1.150 191 P CA 0.595 63.683 63.100 -0.020 0.000 0.832 191 P CB 0.489 32.141 31.700 -0.080 0.000 0.787 192 L N 0.262 121.454 121.223 -0.051 0.000 1.994 192 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 192 L C 2.346 179.230 176.870 0.024 0.000 1.071 192 L CA 2.366 57.169 54.840 -0.061 0.000 0.745 192 L CB -1.759 40.210 42.059 -0.149 0.000 0.892 192 L HN -0.081 nan 8.230 nan 0.000 0.431 193 T N -1.384 113.206 114.554 0.061 0.000 2.708 193 T HA -0.248 4.102 4.350 -0.000 0.000 0.266 193 T C 2.053 176.946 174.700 0.321 0.000 1.037 193 T CA 1.527 63.711 62.100 0.139 0.000 1.146 193 T CB -0.910 68.038 68.868 0.133 0.000 0.865 193 T HN 0.619 nan 8.240 nan 0.000 0.435 194 C N 0.779 120.246 119.300 0.278 0.000 2.432 194 C HA -0.032 4.428 4.460 -0.000 0.000 0.277 194 C C 2.527 177.576 174.990 0.099 0.000 1.249 194 C CA 0.355 59.416 59.018 0.071 0.000 1.725 194 C CB -1.308 26.392 27.740 -0.068 0.000 2.028 194 C HN 0.496 nan 8.230 nan 0.000 0.477 195 I N 0.532 121.155 120.570 0.089 0.000 2.353 195 I HA -0.070 4.100 4.170 -0.000 0.000 0.248 195 I C 2.340 178.544 176.117 0.145 0.000 1.119 195 I CA 1.576 62.921 61.300 0.075 0.000 1.417 195 I CB -0.396 37.622 38.000 0.029 0.000 1.078 195 I HN 0.253 nan 8.210 nan 0.000 0.421 196 M N -1.255 118.476 119.600 0.217 0.000 2.175 196 M HA -0.225 4.255 4.480 -0.000 0.000 0.264 196 M C 2.291 178.897 176.300 0.510 0.000 1.063 196 M CA 1.602 57.115 55.300 0.355 0.000 1.119 196 M CB -1.302 31.470 32.600 0.286 0.000 1.377 196 M HN 0.291 nan 8.290 nan 0.000 0.415 197 Y N 1.136 121.664 120.300 0.379 0.000 2.200 197 Y HA -0.109 4.441 4.550 -0.000 0.000 0.290 197 Y C 2.421 178.423 175.900 0.170 0.000 1.137 197 Y CA 1.593 59.911 58.100 0.363 0.000 1.163 197 Y CB -0.594 38.100 38.460 0.391 0.000 0.988 197 Y HN 0.198 nan 8.280 nan 0.000 0.518 198 A N 0.211 123.088 122.820 0.095 0.000 1.902 198 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 198 A C 2.363 179.902 177.584 -0.075 0.000 1.181 198 A CA 1.952 53.956 52.037 -0.054 0.000 0.623 198 A CB -1.109 17.880 19.000 -0.019 0.000 0.818 198 A HN 0.523 nan 8.150 nan 0.000 0.443 199 I N -1.942 118.612 120.570 -0.026 0.000 2.226 199 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 199 I C 2.215 178.308 176.117 -0.040 0.000 1.100 199 I CA 1.251 62.452 61.300 -0.166 0.000 1.374 199 I CB -0.358 37.570 38.000 -0.120 0.000 1.057 199 I HN 0.269 nan 8.210 nan 0.000 0.413 200 F N 1.163 121.018 119.950 -0.157 0.000 2.186 200 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 200 F C 2.670 178.336 175.800 -0.224 0.000 1.090 200 F CA 1.349 59.223 58.000 -0.210 0.000 1.307 200 F CB -0.657 38.064 39.000 -0.465 0.000 1.019 200 F HN 0.094 nan 8.300 nan 0.000 0.489 201 Q N -0.381 119.346 119.800 -0.122 0.000 2.016 201 Q HA -0.239 4.101 4.340 -0.000 0.000 0.200 201 Q C 2.153 178.090 176.000 -0.105 0.000 0.978 201 Q CA 1.638 57.336 55.803 -0.175 0.000 0.833 201 Q CB -0.355 28.209 28.738 -0.291 0.000 0.895 201 Q HN 0.238 nan 8.270 nan 0.000 0.427 202 E N 1.197 121.343 120.200 -0.090 0.000 2.147 202 E HA -0.212 4.138 4.350 -0.000 0.000 0.199 202 E C 1.161 177.757 176.600 -0.007 0.000 1.005 202 E CA 1.529 57.908 56.400 -0.035 0.000 0.810 202 E CB 0.058 29.744 29.700 -0.023 0.000 0.736 202 E HN 0.154 nan 8.360 nan 0.000 0.460 203 R N -0.186 120.292 120.500 -0.036 0.000 2.393 203 R HA 0.099 4.439 4.340 -0.000 0.000 0.244 203 R C -0.094 176.166 176.300 -0.065 0.000 0.920 203 R CA 0.562 56.645 56.100 -0.028 0.000 1.076 203 R CB 0.093 30.371 30.300 -0.036 0.000 1.119 203 R HN 0.120 nan 8.270 nan 0.000 0.524 204 D N 0.525 120.882 120.400 -0.072 0.000 2.701 204 D HA -0.193 4.447 4.640 -0.000 0.000 0.235 204 D C 0.381 176.632 176.300 -0.081 0.000 1.155 204 D CA 0.389 54.346 54.000 -0.070 0.000 0.649 204 D CB -0.752 40.012 40.800 -0.060 0.000 1.050 204 D HN 0.284 nan 8.370 nan 0.000 0.425 205 L N -0.521 120.644 121.223 -0.096 0.000 2.240 205 L HA -0.021 4.319 4.340 -0.000 0.000 0.211 205 L C 2.416 179.362 176.870 0.126 0.000 1.106 205 L CA 0.372 55.189 54.840 -0.039 0.000 0.793 205 L CB -0.195 41.644 42.059 -0.367 0.000 0.927 205 L HN 0.327 nan 8.230 nan 0.000 0.446 206 L N -0.100 121.179 121.223 0.093 0.000 2.017 206 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 206 L C 2.668 179.582 176.870 0.073 0.000 1.073 206 L CA 1.493 56.398 54.840 0.109 0.000 0.745 206 L CB -0.567 41.515 42.059 0.037 0.000 0.894 206 L HN 0.243 nan 8.230 nan 0.000 0.432 207 K N -0.102 120.304 120.400 0.010 0.000 2.026 207 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 207 K C 2.051 178.610 176.600 -0.069 0.000 1.048 207 K CA 1.917 58.192 56.287 -0.019 0.000 0.929 207 K CB -0.083 32.395 32.500 -0.037 0.000 0.713 207 K HN 0.176 nan 8.250 nan 0.000 0.439 208 T N 0.295 114.757 114.554 -0.154 0.000 2.759 208 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 208 T C 0.891 175.288 174.700 -0.504 0.000 1.042 208 T CA 1.374 63.245 62.100 -0.382 0.000 1.140 208 T CB -0.166 68.346 68.868 -0.593 0.000 0.864 208 T HN 0.175 nan 8.240 nan 0.000 0.455 209 F N 0.636 120.604 119.950 0.030 0.000 2.647 209 F HA 0.433 4.960 4.527 -0.000 0.000 0.300 209 F C 0.657 176.493 175.800 0.060 0.000 1.106 209 F CA -0.892 57.142 58.000 0.056 0.000 1.313 209 F CB -0.297 38.758 39.000 0.092 0.000 1.007 209 F HN -0.138 nan 8.300 nan 0.000 0.536 210 R N 1.041 121.624 120.500 0.138 0.000 3.188 210 R HA -0.188 4.152 4.340 -0.000 0.000 0.247 210 R C -0.940 175.436 176.300 0.126 0.000 0.918 210 R CA 0.360 56.523 56.100 0.105 0.000 0.629 210 R CB -2.300 28.051 30.300 0.085 0.000 1.087 210 R HN 0.316 nan 8.270 nan 0.000 0.462 211 I N 1.066 121.720 120.570 0.140 0.000 2.355 211 I HA 0.140 4.309 4.170 -0.000 0.000 0.288 211 I C 0.961 177.146 176.117 0.114 0.000 0.999 211 I CA -0.652 60.728 61.300 0.133 0.000 1.163 211 I CB 1.758 39.862 38.000 0.174 0.000 1.316 211 I HN 0.263 nan 8.210 nan 0.000 0.454 212 S N 3.495 119.252 115.700 0.094 0.000 2.579 212 S HA 0.136 4.606 4.470 -0.000 0.000 0.275 212 S C 1.118 175.798 174.600 0.133 0.000 1.345 212 S CA -0.554 57.697 58.200 0.086 0.000 1.031 212 S CB 1.453 64.680 63.200 0.044 0.000 0.892 212 S HN 0.617 nan 8.310 nan 0.000 0.529 213 S N 1.657 117.444 115.700 0.146 0.000 2.370 213 S HA -0.133 4.337 4.470 -0.000 0.000 0.226 213 S C 1.446 176.121 174.600 0.125 0.000 1.033 213 S CA 1.498 59.825 58.200 0.212 0.000 1.011 213 S CB -0.603 62.727 63.200 0.216 0.000 0.852 213 S HN 0.824 nan 8.310 nan 0.000 0.457 214 D N 1.044 121.472 120.400 0.046 0.000 2.123 214 D HA -0.075 4.565 4.640 -0.000 0.000 0.196 214 D C 2.024 178.324 176.300 0.001 0.000 0.992 214 D CA 1.337 55.327 54.000 -0.017 0.000 0.833 214 D CB -0.675 40.087 40.800 -0.063 0.000 0.954 214 D HN 0.335 nan 8.370 nan 0.000 0.455 215 T N 0.672 115.248 114.554 0.036 0.000 2.777 215 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 215 T C 1.698 176.448 174.700 0.084 0.000 1.040 215 T CA 0.566 62.699 62.100 0.055 0.000 1.141 215 T CB -0.421 68.478 68.868 0.051 0.000 0.868 215 T HN 0.078 nan 8.240 nan 0.000 0.444 216 F N 1.628 121.562 119.950 -0.026 0.000 2.102 216 F HA -0.003 4.524 4.527 -0.000 0.000 0.298 216 F C 1.982 177.759 175.800 -0.038 0.000 1.105 216 F CA 0.996 58.973 58.000 -0.039 0.000 1.239 216 F CB -0.407 38.584 39.000 -0.015 0.000 0.991 216 F HN 0.084 nan 8.300 nan 0.000 0.474 217 I N -0.811 119.726 120.570 -0.055 0.000 2.315 217 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 217 I C 2.157 178.132 176.117 -0.237 0.000 1.117 217 I CA 1.519 62.674 61.300 -0.242 0.000 1.404 217 I CB -0.859 36.958 38.000 -0.305 0.000 1.071 217 I HN 0.136 nan 8.210 nan 0.000 0.419 218 T N 0.057 114.532 114.554 -0.132 0.000 2.737 218 T HA -0.234 4.116 4.350 -0.000 0.000 0.265 218 T C 1.786 176.420 174.700 -0.110 0.000 1.038 218 T CA 1.496 63.541 62.100 -0.092 0.000 1.144 218 T CB -0.423 68.448 68.868 0.005 0.000 0.866 218 T HN 0.345 nan 8.240 nan 0.000 0.434 219 Y N 1.573 121.753 120.300 -0.201 0.000 2.114 219 Y HA -0.149 4.401 4.550 -0.000 0.000 0.284 219 Y C 2.300 178.043 175.900 -0.261 0.000 1.143 219 Y CA 1.325 59.293 58.100 -0.220 0.000 1.135 219 Y CB -0.342 37.959 38.460 -0.265 0.000 0.980 219 Y HN 0.006 nan 8.280 nan 0.000 0.499 220 M N -0.486 118.860 119.600 -0.424 0.000 2.080 220 M HA -0.256 4.224 4.480 -0.000 0.000 0.260 220 M C 2.085 178.187 176.300 -0.330 0.000 1.068 220 M CA 1.580 56.608 55.300 -0.453 0.000 1.109 220 M CB -1.090 31.196 32.600 -0.523 0.000 1.342 220 M HN 0.396 nan 8.290 nan 0.000 0.405 221 M N -0.629 118.805 119.600 -0.277 0.000 2.159 221 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 221 M C 2.072 178.281 176.300 -0.153 0.000 1.063 221 M CA 1.502 56.686 55.300 -0.193 0.000 1.110 221 M CB -1.620 30.859 32.600 -0.202 0.000 1.374 221 M HN 0.278 nan 8.290 nan 0.000 0.411 222 T N 1.236 115.665 114.554 -0.209 0.000 2.770 222 T HA -0.098 4.252 4.350 -0.000 0.000 0.263 222 T C 1.836 176.457 174.700 -0.132 0.000 1.039 222 T CA 1.038 63.052 62.100 -0.144 0.000 1.142 222 T CB -0.345 68.399 68.868 -0.207 0.000 0.868 222 T HN 0.257 nan 8.240 nan 0.000 0.435 223 L N 1.563 122.540 121.223 -0.409 0.000 1.989 223 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 223 L C 2.455 179.325 176.870 -0.000 0.000 1.071 223 L CA 2.111 56.745 54.840 -0.343 0.000 0.749 223 L CB -0.676 41.063 42.059 -0.533 0.000 0.890 223 L HN 0.283 nan 8.230 nan 0.000 0.431 224 E N -0.858 119.342 120.200 -0.001 0.000 2.085 224 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 224 E C 1.779 178.477 176.600 0.163 0.000 0.994 224 E CA 1.622 58.092 56.400 0.115 0.000 0.801 224 E CB -0.198 29.502 29.700 -0.001 0.000 0.743 224 E HN 0.547 nan 8.360 nan 0.000 0.453 225 D N -0.816 119.638 120.400 0.091 0.000 2.310 225 D HA -0.111 4.529 4.640 -0.000 0.000 0.212 225 D C 0.818 177.117 176.300 -0.002 0.000 0.965 225 D CA 0.788 54.814 54.000 0.043 0.000 0.879 225 D CB -0.014 40.782 40.800 -0.008 0.000 0.921 225 D HN 0.363 nan 8.370 nan 0.000 0.510 226 H N -1.798 117.274 119.070 0.004 0.000 2.526 226 H HA 0.129 4.685 4.556 -0.000 0.000 0.274 226 H C -0.407 174.939 175.328 0.030 0.000 0.999 226 H CA 0.029 56.067 56.048 -0.017 0.000 1.157 226 H CB -0.077 29.625 29.762 -0.102 0.000 1.407 226 H HN 0.097 nan 8.280 nan 0.000 0.568 227 Y N 0.592 120.990 120.300 0.163 0.000 2.323 227 Y HA 0.160 4.710 4.550 -0.000 0.000 0.331 227 Y C 0.442 176.500 175.900 0.264 0.000 1.092 227 Y CA -0.561 57.644 58.100 0.175 0.000 1.150 227 Y CB 0.660 39.149 38.460 0.048 0.000 1.200 227 Y HN 0.244 nan 8.280 nan 0.000 0.472 228 H N 1.623 120.796 119.070 0.172 0.000 2.782 228 H HA 0.079 4.635 4.556 -0.000 0.000 0.285 228 H C 0.828 176.213 175.328 0.095 0.000 1.093 228 H CA 0.018 56.129 56.048 0.104 0.000 1.410 228 H CB 0.966 30.785 29.762 0.096 0.000 1.439 228 H HN 0.792 nan 8.280 nan 0.000 0.469 229 S N 1.892 117.692 115.700 0.167 0.000 2.507 229 S HA -0.176 4.294 4.470 -0.000 0.000 0.235 229 S C 1.286 175.935 174.600 0.081 0.000 0.988 229 S CA 1.020 59.277 58.200 0.095 0.000 0.944 229 S CB 0.028 63.257 63.200 0.048 0.000 0.762 229 S HN 0.768 nan 8.310 nan 0.000 0.526 230 D N 0.830 121.291 120.400 0.103 0.000 2.339 230 D HA 0.060 4.700 4.640 -0.000 0.000 0.217 230 D C 0.148 176.506 176.300 0.098 0.000 1.050 230 D CA -0.090 53.959 54.000 0.081 0.000 0.856 230 D CB -0.151 40.690 40.800 0.068 0.000 0.922 230 D HN 0.311 nan 8.370 nan 0.000 0.518 231 V N 1.682 121.674 119.914 0.131 0.000 2.385 231 V HA 0.323 4.443 4.120 -0.000 0.000 0.269 231 V C 1.647 177.788 176.094 0.078 0.000 1.043 231 V CA -0.131 62.239 62.300 0.116 0.000 0.906 231 V CB 0.906 32.812 31.823 0.139 0.000 0.995 231 V HN 0.210 nan 8.190 nan 0.000 0.467 232 A N 4.606 127.462 122.820 0.060 0.000 1.917 232 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 232 A C 1.828 179.448 177.584 0.060 0.000 1.182 232 A CA 2.354 54.417 52.037 0.044 0.000 0.633 232 A CB -0.414 18.596 19.000 0.018 0.000 0.819 232 A HN 0.928 nan 8.150 nan 0.000 0.448 233 Y N -1.167 119.049 120.300 -0.139 0.000 2.447 233 Y HA 0.203 4.753 4.550 -0.000 0.000 0.286 233 Y C 0.974 176.679 175.900 -0.324 0.000 1.153 233 Y CA 0.585 58.528 58.100 -0.261 0.000 1.241 233 Y CB 0.043 38.184 38.460 -0.531 0.000 1.284 233 Y HN 0.385 nan 8.280 nan 0.000 0.520 234 H N 1.990 120.940 119.070 -0.200 0.000 3.775 234 H HA 0.160 4.716 4.556 -0.000 0.000 0.200 234 H C -0.676 174.619 175.328 -0.055 0.000 1.655 234 H CA -0.003 55.869 56.048 -0.294 0.000 1.359 234 H CB -1.107 28.265 29.762 -0.649 0.000 1.643 234 H HN 0.404 nan 8.280 nan 0.000 0.706 235 N N -1.750 116.955 118.700 0.008 0.000 2.906 235 N HA 0.106 4.846 4.740 -0.000 0.000 0.327 235 N C 1.128 176.510 175.510 -0.213 0.000 1.344 235 N CA -0.365 52.727 53.050 0.070 0.000 0.823 235 N CB 0.464 38.974 38.487 0.037 0.000 1.351 235 N HN 0.049 nan 8.380 nan 0.000 0.604 236 S N -0.955 114.556 115.700 -0.315 0.000 2.419 236 S HA -0.136 4.334 4.470 -0.000 0.000 0.233 236 S C 1.570 175.930 174.600 -0.400 0.000 1.016 236 S CA 0.528 58.348 58.200 -0.633 0.000 0.974 236 S CB -0.565 62.422 63.200 -0.355 0.000 0.786 236 S HN 0.483 nan 8.310 nan 0.000 0.492 237 L N 1.879 122.969 121.223 -0.221 0.000 2.046 237 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 237 L C 2.480 179.279 176.870 -0.118 0.000 1.077 237 L CA 2.349 57.100 54.840 -0.150 0.000 0.747 237 L CB -1.091 40.901 42.059 -0.110 0.000 0.896 237 L HN 0.550 nan 8.230 nan 0.000 0.432 238 H N -0.553 118.345 119.070 -0.287 0.000 2.353 238 H HA -0.043 4.513 4.556 -0.000 0.000 0.300 238 H C 2.001 177.094 175.328 -0.391 0.000 1.090 238 H CA 1.677 57.414 56.048 -0.519 0.000 1.327 238 H CB -0.164 29.109 29.762 -0.814 0.000 1.383 238 H HN 0.387 nan 8.280 nan 0.000 0.508 239 A N 0.976 123.449 122.820 -0.579 0.000 1.902 239 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 239 A C 2.654 180.022 177.584 -0.359 0.000 1.181 239 A CA 1.739 53.460 52.037 -0.526 0.000 0.623 239 A CB -1.374 17.145 19.000 -0.803 0.000 0.818 239 A HN 0.633 nan 8.150 nan 0.000 0.443 240 A N 0.015 122.644 122.820 -0.318 0.000 1.902 240 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 240 A C 1.843 179.318 177.584 -0.182 0.000 1.181 240 A CA 2.225 54.147 52.037 -0.192 0.000 0.623 240 A CB -0.739 18.167 19.000 -0.157 0.000 0.818 240 A HN 0.560 nan 8.150 nan 0.000 0.443 241 D N -0.392 119.862 120.400 -0.243 0.000 2.104 241 D HA -0.135 4.505 4.640 -0.000 0.000 0.194 241 D C 1.764 177.887 176.300 -0.295 0.000 0.994 241 D CA 1.777 55.622 54.000 -0.258 0.000 0.830 241 D CB -0.141 40.444 40.800 -0.358 0.000 0.959 241 D HN 0.152 nan 8.370 nan 0.000 0.452 242 V N 0.634 120.320 119.914 -0.379 0.000 2.515 242 V HA -0.155 3.965 4.120 -0.000 0.000 0.250 242 V C 2.535 178.527 176.094 -0.170 0.000 1.058 242 V CA 1.621 63.732 62.300 -0.315 0.000 1.064 242 V CB -0.915 30.655 31.823 -0.421 0.000 0.675 242 V HN 0.342 nan 8.190 nan 0.000 0.461 243 A N -0.732 122.018 122.820 -0.117 0.000 1.873 243 A HA -0.240 4.080 4.320 -0.000 0.000 0.215 243 A C 2.274 179.888 177.584 0.049 0.000 1.186 243 A CA 1.750 53.784 52.037 -0.005 0.000 0.616 243 A CB -0.513 18.504 19.000 0.028 0.000 0.823 243 A HN 0.473 nan 8.150 nan 0.000 0.442 244 Q N 0.175 119.981 119.800 0.011 0.000 2.119 244 Q HA -0.111 4.229 4.340 -0.000 0.000 0.201 244 Q C 2.186 178.240 176.000 0.090 0.000 0.972 244 Q CA 1.835 57.681 55.803 0.073 0.000 0.847 244 Q CB -0.209 28.535 28.738 0.011 0.000 0.903 244 Q HN 0.586 nan 8.270 nan 0.000 0.433 245 S N -0.050 115.629 115.700 -0.035 0.000 2.383 245 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 245 S C 1.923 176.629 174.600 0.175 0.000 1.026 245 S CA 1.534 59.718 58.200 -0.028 0.000 0.981 245 S CB -0.240 62.830 63.200 -0.217 0.000 0.818 245 S HN 0.453 nan 8.310 nan 0.000 0.472 246 T N 0.617 115.226 114.554 0.091 0.000 2.821 246 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 246 T C 1.703 176.494 174.700 0.152 0.000 1.046 246 T CA 1.573 63.725 62.100 0.087 0.000 1.139 246 T CB -0.398 68.489 68.868 0.031 0.000 0.871 246 T HN 0.565 nan 8.240 nan 0.000 0.454 247 H N 1.295 120.420 119.070 0.092 0.000 2.319 247 H HA -0.035 4.521 4.556 -0.000 0.000 0.299 247 H C 1.982 177.394 175.328 0.139 0.000 1.092 247 H CA 1.549 57.658 56.048 0.103 0.000 1.302 247 H CB -0.672 29.147 29.762 0.095 0.000 1.373 247 H HN 0.136 nan 8.280 nan 0.000 0.497 248 V N 0.721 120.659 119.914 0.041 0.000 2.295 248 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 248 V C 2.804 178.970 176.094 0.119 0.000 1.049 248 V CA 1.808 64.145 62.300 0.062 0.000 1.024 248 V CB -0.695 31.338 31.823 0.350 0.000 0.648 248 V HN 0.397 nan 8.190 nan 0.000 0.447 249 L N -0.729 120.620 121.223 0.211 0.000 2.131 249 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 249 L C 2.343 179.341 176.870 0.214 0.000 1.092 249 L CA 1.309 56.273 54.840 0.207 0.000 0.759 249 L CB -0.459 41.678 42.059 0.130 0.000 0.903 249 L HN 0.318 nan 8.230 nan 0.000 0.435 250 L N -1.207 120.102 121.223 0.143 0.000 2.275 250 L HA -0.126 4.214 4.340 -0.000 0.000 0.215 250 L C 2.062 179.014 176.870 0.138 0.000 1.119 250 L CA 0.696 55.635 54.840 0.165 0.000 0.790 250 L CB -0.157 41.972 42.059 0.116 0.000 0.919 250 L HN 0.123 nan 8.230 nan 0.000 0.443 251 S N -1.718 114.012 115.700 0.051 0.000 2.577 251 S HA 0.004 4.474 4.470 -0.000 0.000 0.219 251 S C 0.842 175.471 174.600 0.048 0.000 0.962 251 S CA -0.062 58.152 58.200 0.022 0.000 0.921 251 S CB -0.065 63.094 63.200 -0.067 0.000 0.789 251 S HN 0.304 nan 8.310 nan 0.000 0.497 252 T N 3.495 118.107 114.554 0.095 0.000 2.908 252 T HA 0.082 4.432 4.350 -0.000 0.000 0.301 252 T C -1.695 173.030 174.700 0.042 0.000 1.019 252 T CA -1.315 60.835 62.100 0.083 0.000 1.152 252 T CB 0.660 69.623 68.868 0.158 0.000 0.966 252 T HN 0.024 nan 8.240 nan 0.000 0.540 253 P HA -0.128 nan 4.420 nan 0.000 0.216 253 P C 1.169 178.451 177.300 -0.030 0.000 1.154 253 P CA 1.345 64.439 63.100 -0.010 0.000 0.865 253 P CB 0.001 31.691 31.700 -0.016 0.000 0.789 254 A N -1.552 121.239 122.820 -0.047 0.000 2.178 254 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 254 A C 1.631 179.158 177.584 -0.095 0.000 1.157 254 A CA 1.116 53.101 52.037 -0.086 0.000 0.689 254 A CB -1.134 17.786 19.000 -0.132 0.000 0.787 254 A HN 0.206 nan 8.150 nan 0.000 0.465 255 L N -0.445 120.747 121.223 -0.053 0.000 3.168 255 L HA 0.186 4.526 4.340 -0.000 0.000 0.277 255 L C -0.298 176.541 176.870 -0.052 0.000 1.245 255 L CA -0.513 54.286 54.840 -0.069 0.000 1.035 255 L CB 0.219 42.309 42.059 0.051 0.000 1.399 255 L HN 0.170 nan 8.230 nan 0.000 0.580 256 D N 1.395 121.770 120.400 -0.041 0.000 2.458 256 D HA 0.248 4.888 4.640 -0.000 0.000 0.243 256 D C 1.213 177.484 176.300 -0.048 0.000 1.146 256 D CA 0.914 54.900 54.000 -0.024 0.000 0.877 256 D CB 0.989 41.776 40.800 -0.022 0.000 1.176 256 D HN 0.313 nan 8.370 nan 0.000 0.461 257 A N 2.582 125.389 122.820 -0.021 0.000 2.799 257 A HA -0.199 4.121 4.320 -0.000 0.000 0.287 257 A C 1.335 178.869 177.584 -0.084 0.000 1.484 257 A CA 1.109 53.129 52.037 -0.028 0.000 0.813 257 A CB -1.906 17.078 19.000 -0.027 0.000 1.009 257 A HN 0.453 nan 8.150 nan 0.000 0.545 258 V N -2.208 117.600 119.914 -0.176 0.000 2.992 258 V HA 0.209 4.329 4.120 -0.000 0.000 0.250 258 V C 0.788 176.608 176.094 -0.456 0.000 1.090 258 V CA 1.285 63.352 62.300 -0.389 0.000 1.101 258 V CB -0.259 31.173 31.823 -0.651 0.000 0.743 258 V HN 0.530 nan 8.190 nan 0.000 0.468 259 F N 0.887 120.860 119.950 0.037 0.000 2.480 259 F HA 0.524 5.051 4.527 -0.000 0.000 0.329 259 F C 0.967 176.803 175.800 0.058 0.000 1.091 259 F CA -1.211 56.821 58.000 0.053 0.000 0.972 259 F CB 1.075 40.114 39.000 0.064 0.000 1.150 259 F HN -0.077 nan 8.300 nan 0.000 0.467 260 T N -2.090 112.632 114.554 0.280 0.000 2.802 260 T HA 0.066 4.416 4.350 -0.000 0.000 0.305 260 T C 0.823 175.645 174.700 0.204 0.000 1.053 260 T CA -0.631 61.583 62.100 0.190 0.000 1.058 260 T CB 0.684 69.655 68.868 0.171 0.000 0.988 260 T HN 0.541 nan 8.240 nan 0.000 0.539 261 D N -0.069 120.443 120.400 0.186 0.000 2.263 261 D HA -0.060 4.580 4.640 -0.000 0.000 0.208 261 D C 1.782 178.337 176.300 0.425 0.000 0.971 261 D CA 0.586 54.736 54.000 0.250 0.000 0.867 261 D CB -0.054 40.819 40.800 0.121 0.000 0.929 261 D HN 0.380 nan 8.370 nan 0.000 0.492 262 L N 1.233 122.671 121.223 0.359 0.000 2.095 262 L HA -0.066 4.274 4.340 -0.000 0.000 0.204 262 L C 1.937 178.848 176.870 0.070 0.000 1.080 262 L CA 1.555 56.505 54.840 0.182 0.000 0.759 262 L CB -0.250 41.896 42.059 0.145 0.000 0.914 262 L HN -0.130 nan 8.230 nan 0.000 0.439 263 E N -0.480 119.789 120.200 0.115 0.000 2.150 263 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 263 E C 2.252 178.844 176.600 -0.013 0.000 0.985 263 E CA 1.403 57.838 56.400 0.058 0.000 0.814 263 E CB -0.139 29.635 29.700 0.122 0.000 0.752 263 E HN 0.535 nan 8.360 nan 0.000 0.466 264 I N 0.609 121.210 120.570 0.052 0.000 2.286 264 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 264 I C 2.360 178.493 176.117 0.026 0.000 1.104 264 I CA 0.417 61.739 61.300 0.036 0.000 1.397 264 I CB -0.052 38.006 38.000 0.096 0.000 1.072 264 I HN 0.142 nan 8.210 nan 0.000 0.417 265 L N 1.258 122.492 121.223 0.018 0.000 2.017 265 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 265 L C 2.585 179.507 176.870 0.087 0.000 1.073 265 L CA 2.184 57.010 54.840 -0.024 0.000 0.745 265 L CB -0.807 41.105 42.059 -0.245 0.000 0.894 265 L HN 0.177 nan 8.230 nan 0.000 0.432 266 A N -0.330 122.510 122.820 0.034 0.000 1.883 266 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 266 A C 2.463 180.139 177.584 0.153 0.000 1.186 266 A CA 2.216 54.313 52.037 0.100 0.000 0.624 266 A CB -1.328 17.698 19.000 0.043 0.000 0.822 266 A HN 0.614 nan 8.150 nan 0.000 0.444 267 A N -0.160 122.697 122.820 0.062 0.000 1.877 267 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 267 A C 2.139 179.780 177.584 0.094 0.000 1.186 267 A CA 1.576 53.631 52.037 0.031 0.000 0.620 267 A CB -0.617 18.341 19.000 -0.071 0.000 0.822 267 A HN 0.517 nan 8.150 nan 0.000 0.443 268 I N -1.974 118.687 120.570 0.151 0.000 2.252 268 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 268 I C 2.367 178.673 176.117 0.315 0.000 1.102 268 I CA 1.389 62.822 61.300 0.221 0.000 1.385 268 I CB -0.386 37.768 38.000 0.257 0.000 1.064 268 I HN 0.420 nan 8.210 nan 0.000 0.414 269 F N 2.173 122.261 119.950 0.229 0.000 2.102 269 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 269 F C 2.524 178.413 175.800 0.149 0.000 1.105 269 F CA 1.348 59.490 58.000 0.236 0.000 1.239 269 F CB -0.496 38.660 39.000 0.261 0.000 0.991 269 F HN -0.003 nan 8.300 nan 0.000 0.474 270 A N 0.546 123.429 122.820 0.104 0.000 1.917 270 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 270 A C 2.441 180.015 177.584 -0.017 0.000 1.182 270 A CA 2.198 54.228 52.037 -0.012 0.000 0.633 270 A CB -1.651 17.396 19.000 0.077 0.000 0.819 270 A HN 0.545 nan 8.150 nan 0.000 0.448 271 A N -0.364 122.461 122.820 0.008 0.000 1.902 271 A HA 0.185 4.505 4.320 -0.000 0.000 0.217 271 A C 2.492 180.131 177.584 0.093 0.000 1.181 271 A CA 2.031 54.058 52.037 -0.017 0.000 0.623 271 A CB -0.961 18.011 19.000 -0.048 0.000 0.818 271 A HN 1.098 nan 8.150 nan 0.000 0.443 272 A N 0.343 123.183 122.820 0.035 0.000 1.930 272 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 272 A C 1.997 179.594 177.584 0.022 0.000 1.175 272 A CA 1.497 53.544 52.037 0.017 0.000 0.627 272 A CB -0.646 18.381 19.000 0.045 0.000 0.815 272 A HN 1.053 nan 8.150 nan 0.000 0.443 273 I N -3.365 117.129 120.570 -0.126 0.000 3.956 273 I HA 0.088 4.258 4.170 -0.000 0.000 0.333 273 I C 1.871 177.923 176.117 -0.108 0.000 1.302 273 I CA 0.605 61.808 61.300 -0.163 0.000 1.122 273 I CB -0.479 37.251 38.000 -0.450 0.000 1.013 273 I HN 0.457 nan 8.210 nan 0.000 0.405 274 H N 0.705 119.713 119.070 -0.103 0.000 2.489 274 H HA -0.121 4.435 4.556 -0.000 0.000 0.295 274 H C 0.082 175.216 175.328 -0.323 0.000 1.082 274 H CA 1.522 57.511 56.048 -0.098 0.000 1.295 274 H CB -0.249 29.493 29.762 -0.034 0.000 1.380 274 H HN 0.407 nan 8.280 nan 0.000 0.548 275 D N 0.990 120.838 120.400 -0.920 0.000 2.563 275 D HA 0.119 4.759 4.640 -0.000 0.000 0.237 275 D C -0.120 175.724 176.300 -0.760 0.000 1.282 275 D CA -0.298 53.058 54.000 -1.073 0.000 0.816 275 D CB 0.800 41.346 40.800 -0.424 0.000 1.066 275 D HN 0.119 nan 8.370 nan 0.000 0.501 276 V N 1.544 120.980 119.914 -0.797 0.000 2.599 276 V HA -0.015 4.105 4.120 -0.000 0.000 0.300 276 V C 0.638 176.518 176.094 -0.356 0.000 1.034 276 V CA 0.770 62.430 62.300 -1.067 0.000 1.115 276 V CB 0.695 32.111 31.823 -0.678 0.000 0.934 276 V HN 0.379 nan 8.190 nan 0.000 0.485 277 D N 3.352 123.555 120.400 -0.328 0.000 2.907 277 D HA -0.220 4.420 4.640 -0.000 0.000 0.226 277 D C 0.066 176.338 176.300 -0.046 0.000 1.141 277 D CA 1.226 55.254 54.000 0.046 0.000 0.779 277 D CB -1.523 39.388 40.800 0.186 0.000 1.095 277 D HN 0.889 nan 8.370 nan 0.000 0.430 278 H N 0.126 119.044 119.070 -0.254 0.000 2.848 278 H HA 0.176 4.732 4.556 -0.000 0.000 0.317 278 H C -1.490 173.559 175.328 -0.464 0.000 1.046 278 H CA -0.548 55.409 56.048 -0.153 0.000 1.470 278 H CB 1.356 31.070 29.762 -0.080 0.000 1.483 278 H HN 0.126 nan 8.280 nan 0.000 0.548 279 P HA 0.048 nan 4.420 nan 0.000 0.241 279 P C 0.628 177.970 177.300 0.071 0.000 1.191 279 P CA 1.265 64.317 63.100 -0.080 0.000 0.771 279 P CB 0.549 32.207 31.700 -0.070 0.000 0.929 280 G N -0.282 108.721 108.800 0.339 0.000 2.132 280 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.234 280 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.234 280 G C 0.034 175.007 174.900 0.121 0.000 0.989 280 G CA 0.069 45.324 45.100 0.258 0.000 0.676 280 G HN 0.564 nan 8.290 nan 0.000 0.522 281 V N -2.170 117.766 119.914 0.037 0.000 3.040 281 V HA 0.957 5.077 4.120 -0.000 0.000 0.312 281 V C 0.568 176.662 176.094 -0.001 0.000 1.115 281 V CA -0.174 62.051 62.300 -0.126 0.000 0.998 281 V CB 1.509 32.997 31.823 -0.558 0.000 1.042 281 V HN 1.418 nan 8.190 nan 0.000 0.433 282 S N 1.303 117.037 115.700 0.056 0.000 2.624 282 S HA 0.273 4.743 4.470 -0.000 0.000 0.263 282 S C 0.763 175.407 174.600 0.074 0.000 1.287 282 S CA -0.105 58.144 58.200 0.081 0.000 0.990 282 S CB 0.537 63.789 63.200 0.087 0.000 0.950 282 S HN 0.803 nan 8.310 nan 0.000 0.561 283 N N 0.800 119.524 118.700 0.040 0.000 2.149 283 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 283 N C 1.715 177.259 175.510 0.057 0.000 1.019 283 N CA 1.490 54.555 53.050 0.025 0.000 0.857 283 N CB -0.734 37.762 38.487 0.015 0.000 0.997 283 N HN 0.765 nan 8.380 nan 0.000 0.426 284 Q N 0.099 119.940 119.800 0.068 0.000 2.124 284 Q HA -0.045 4.295 4.340 -0.000 0.000 0.202 284 Q C 1.793 177.839 176.000 0.077 0.000 0.977 284 Q CA 1.079 56.915 55.803 0.056 0.000 0.850 284 Q CB -0.529 28.235 28.738 0.044 0.000 0.901 284 Q HN 0.383 nan 8.270 nan 0.000 0.429 285 F N -0.238 119.702 119.950 -0.016 0.000 2.134 285 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 285 F C 1.493 177.283 175.800 -0.017 0.000 1.097 285 F CA 1.270 59.263 58.000 -0.012 0.000 1.264 285 F CB -0.100 38.898 39.000 -0.002 0.000 1.001 285 F HN 0.091 nan 8.300 nan 0.000 0.479 286 L N -0.266 121.097 121.223 0.233 0.000 2.093 286 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 286 L C 2.445 179.318 176.870 0.005 0.000 1.085 286 L CA 1.291 56.202 54.840 0.118 0.000 0.755 286 L CB -0.699 41.404 42.059 0.072 0.000 0.904 286 L HN 0.172 nan 8.230 nan 0.000 0.435 287 I N 0.072 120.641 120.570 -0.001 0.000 2.252 287 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 287 I C 2.094 178.173 176.117 -0.062 0.000 1.102 287 I CA 1.026 62.312 61.300 -0.023 0.000 1.385 287 I CB -0.340 37.655 38.000 -0.008 0.000 1.064 287 I HN 0.335 nan 8.210 nan 0.000 0.414 288 N N 0.297 118.934 118.700 -0.106 0.000 2.270 288 N HA -0.111 4.629 4.740 -0.000 0.000 0.181 288 N C 1.732 177.127 175.510 -0.192 0.000 1.016 288 N CA 1.822 54.782 53.050 -0.150 0.000 0.870 288 N CB -0.541 37.832 38.487 -0.191 0.000 0.979 288 N HN 0.434 nan 8.380 nan 0.000 0.431 289 T N -1.997 112.408 114.554 -0.248 0.000 3.169 289 T HA 0.109 4.459 4.350 -0.000 0.000 0.250 289 T C 0.269 174.905 174.700 -0.106 0.000 1.111 289 T CA -0.329 61.640 62.100 -0.218 0.000 1.010 289 T CB -0.115 68.581 68.868 -0.286 0.000 0.984 289 T HN -0.012 nan 8.240 nan 0.000 0.537 290 N N 1.877 120.528 118.700 -0.081 0.000 2.725 290 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 290 N C 0.066 175.554 175.510 -0.036 0.000 1.103 290 N CA 1.049 54.069 53.050 -0.050 0.000 0.707 290 N CB -2.022 36.438 38.487 -0.046 0.000 1.043 290 N HN 0.923 nan 8.380 nan 0.000 0.553 291 S N -0.385 115.299 115.700 -0.027 0.000 2.563 291 S HA 0.038 4.508 4.470 -0.000 0.000 0.284 291 S C 1.516 176.099 174.600 -0.027 0.000 1.331 291 S CA 0.200 58.391 58.200 -0.014 0.000 1.047 291 S CB 1.293 64.496 63.200 0.006 0.000 0.859 291 S HN 0.451 nan 8.310 nan 0.000 0.514 292 E N 1.017 121.197 120.200 -0.034 0.000 2.204 292 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 292 E C 1.641 178.199 176.600 -0.070 0.000 0.990 292 E CA 0.623 56.993 56.400 -0.050 0.000 0.821 292 E CB -0.288 29.384 29.700 -0.047 0.000 0.750 292 E HN 0.542 nan 8.360 nan 0.000 0.477 293 L N 1.452 122.635 121.223 -0.066 0.000 2.046 293 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 293 L C 2.492 179.366 176.870 0.007 0.000 1.077 293 L CA 2.093 56.896 54.840 -0.062 0.000 0.747 293 L CB -0.803 41.190 42.059 -0.110 0.000 0.896 293 L HN 0.261 nan 8.230 nan 0.000 0.432 294 A N -1.000 121.823 122.820 0.005 0.000 1.930 294 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 294 A C 2.247 179.836 177.584 0.009 0.000 1.175 294 A CA 1.663 53.718 52.037 0.029 0.000 0.627 294 A CB -0.729 18.276 19.000 0.009 0.000 0.815 294 A HN 0.466 nan 8.150 nan 0.000 0.443 295 L N -1.257 119.949 121.223 -0.029 0.000 2.141 295 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 295 L C 2.770 179.590 176.870 -0.082 0.000 1.094 295 L CA 1.453 56.267 54.840 -0.044 0.000 0.763 295 L CB -0.386 41.645 42.059 -0.047 0.000 0.908 295 L HN 0.554 nan 8.230 nan 0.000 0.437 296 M N -1.015 118.492 119.600 -0.155 0.000 2.132 296 M HA -0.218 4.262 4.480 -0.000 0.000 0.263 296 M C 1.327 177.398 176.300 -0.383 0.000 1.065 296 M CA 1.873 56.983 55.300 -0.317 0.000 1.122 296 M CB 0.065 32.366 32.600 -0.498 0.000 1.365 296 M HN 0.122 nan 8.290 nan 0.000 0.411 297 Y N 1.125 121.416 120.300 -0.015 0.000 2.493 297 Y HA 0.231 4.781 4.550 -0.000 0.000 0.275 297 Y C 0.356 176.250 175.900 -0.009 0.000 1.183 297 Y CA -0.566 57.528 58.100 -0.009 0.000 1.258 297 Y CB -0.539 37.913 38.460 -0.013 0.000 1.108 297 Y HN 0.368 nan 8.280 nan 0.000 0.521 298 N N 1.353 120.103 118.700 0.083 0.000 2.727 298 N HA -0.253 4.487 4.740 -0.000 0.000 0.249 298 N C -0.464 175.081 175.510 0.059 0.000 1.048 298 N CA 1.320 54.402 53.050 0.054 0.000 0.714 298 N CB -1.023 37.493 38.487 0.048 0.000 0.959 298 N HN 0.484 nan 8.380 nan 0.000 0.544 299 D N -2.176 118.262 120.400 0.063 0.000 3.028 299 D HA -0.202 4.438 4.640 -0.000 0.000 0.211 299 D C -0.066 176.261 176.300 0.044 0.000 1.136 299 D CA 1.557 55.584 54.000 0.045 0.000 0.987 299 D CB -0.636 40.179 40.800 0.024 0.000 1.128 299 D HN 0.517 nan 8.370 nan 0.000 0.406 300 E N -0.174 120.060 120.200 0.057 0.000 2.115 300 E HA 0.453 4.803 4.350 -0.000 0.000 0.282 300 E C 0.037 176.642 176.600 0.008 0.000 0.987 300 E CA -0.371 56.050 56.400 0.036 0.000 0.797 300 E CB 1.036 30.760 29.700 0.040 0.000 1.086 300 E HN 0.049 nan 8.360 nan 0.000 0.397 301 S N 1.444 117.139 115.700 -0.008 0.000 3.477 301 S HA -0.180 4.290 4.470 -0.000 0.000 0.371 301 S C 1.392 175.921 174.600 -0.118 0.000 0.965 301 S CA 0.424 58.598 58.200 -0.043 0.000 1.239 301 S CB -1.360 61.814 63.200 -0.044 0.000 0.918 301 S HN 0.425 nan 8.310 nan 0.000 0.498 302 V N 0.731 120.599 119.914 -0.076 0.000 2.219 302 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 302 V C 2.278 178.236 176.094 -0.226 0.000 1.053 302 V CA 2.589 64.835 62.300 -0.089 0.000 1.009 302 V CB -0.522 31.300 31.823 -0.001 0.000 0.636 302 V HN 0.700 nan 8.190 nan 0.000 0.445 303 L N -0.623 120.457 121.223 -0.238 0.000 2.056 303 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 303 L C 2.640 179.107 176.870 -0.672 0.000 1.078 303 L CA 1.473 56.037 54.840 -0.460 0.000 0.749 303 L CB -0.607 41.197 42.059 -0.426 0.000 0.901 303 L HN 0.345 nan 8.230 nan 0.000 0.433 304 E N -0.001 120.037 120.200 -0.269 0.000 2.110 304 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 304 E C 1.981 178.495 176.600 -0.144 0.000 0.988 304 E CA 0.894 57.270 56.400 -0.040 0.000 0.804 304 E CB -0.218 29.511 29.700 0.048 0.000 0.745 304 E HN 0.341 nan 8.360 nan 0.000 0.458 305 N N -0.220 118.280 118.700 -0.333 0.000 2.188 305 N HA -0.165 4.575 4.740 -0.000 0.000 0.184 305 N C 1.764 177.028 175.510 -0.409 0.000 1.018 305 N CA 1.108 53.862 53.050 -0.492 0.000 0.858 305 N CB -0.179 37.653 38.487 -1.091 0.000 0.989 305 N HN 0.262 nan 8.380 nan 0.000 0.426 306 H N 0.791 119.552 119.070 -0.516 0.000 2.357 306 H HA -0.034 4.522 4.556 -0.000 0.000 0.301 306 H C 1.819 177.082 175.328 -0.108 0.000 1.082 306 H CA 1.707 57.632 56.048 -0.206 0.000 1.342 306 H CB -0.138 29.506 29.762 -0.197 0.000 1.389 306 H HN 0.273 nan 8.280 nan 0.000 0.511 307 H N 0.039 119.042 119.070 -0.112 0.000 2.353 307 H HA -0.134 4.422 4.556 -0.000 0.000 0.298 307 H C 2.610 177.865 175.328 -0.121 0.000 1.103 307 H CA 1.566 57.513 56.048 -0.167 0.000 1.293 307 H CB -0.568 29.139 29.762 -0.091 0.000 1.372 307 H HN 0.357 nan 8.280 nan 0.000 0.501 308 L N 0.055 121.335 121.223 0.095 0.000 2.027 308 L HA -0.132 4.208 4.340 -0.000 0.000 0.206 308 L C 2.899 179.917 176.870 0.248 0.000 1.074 308 L CA 1.001 55.956 54.840 0.191 0.000 0.745 308 L CB -0.511 41.671 42.059 0.204 0.000 0.898 308 L HN 0.225 nan 8.230 nan 0.000 0.433 309 A N -0.499 122.400 122.820 0.131 0.000 1.908 309 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 309 A C 2.307 179.950 177.584 0.098 0.000 1.181 309 A CA 1.968 54.099 52.037 0.156 0.000 0.627 309 A CB -0.844 18.268 19.000 0.186 0.000 0.818 309 A HN 0.214 nan 8.150 nan 0.000 0.445 310 V N -0.208 119.664 119.914 -0.070 0.000 2.307 310 V HA -0.138 3.982 4.120 -0.000 0.000 0.245 310 V C 2.846 178.906 176.094 -0.057 0.000 1.045 310 V CA 1.869 64.093 62.300 -0.127 0.000 1.024 310 V CB -1.482 30.165 31.823 -0.292 0.000 0.651 310 V HN 0.608 nan 8.190 nan 0.000 0.449 311 G N -0.766 108.007 108.800 -0.044 0.000 2.440 311 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 311 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 311 G C 1.477 176.441 174.900 0.106 0.000 1.154 311 G CA 0.943 46.020 45.100 -0.038 0.000 0.767 311 G HN 0.465 nan 8.290 nan 0.000 0.552 312 F N 0.603 120.685 119.950 0.220 0.000 2.293 312 F HA 0.190 4.717 4.527 -0.000 0.000 0.297 312 F C 2.476 178.378 175.800 0.170 0.000 1.089 312 F CA 1.194 59.345 58.000 0.251 0.000 1.377 312 F CB 0.024 39.139 39.000 0.192 0.000 1.051 312 F HN 0.029 nan 8.300 nan 0.000 0.511 313 K N 1.103 121.666 120.400 0.271 0.000 2.057 313 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 313 K C 1.749 178.418 176.600 0.114 0.000 1.049 313 K CA 1.403 57.785 56.287 0.159 0.000 0.931 313 K CB -0.684 31.872 32.500 0.094 0.000 0.714 313 K HN 0.254 nan 8.250 nan 0.000 0.440 314 L N 0.680 121.951 121.223 0.079 0.000 2.450 314 L HA -0.109 4.231 4.340 -0.000 0.000 0.224 314 L C 1.859 178.849 176.870 0.200 0.000 1.149 314 L CA 0.517 55.376 54.840 0.032 0.000 0.816 314 L CB -0.366 41.597 42.059 -0.160 0.000 0.932 314 L HN 0.184 nan 8.230 nan 0.000 0.449 315 L N -0.861 120.517 121.223 0.258 0.000 2.291 315 L HA -0.173 4.167 4.340 -0.000 0.000 0.214 315 L C 2.222 179.158 176.870 0.110 0.000 1.120 315 L CA 0.891 55.828 54.840 0.163 0.000 0.799 315 L CB -0.281 41.842 42.059 0.107 0.000 0.925 315 L HN 0.349 nan 8.230 nan 0.000 0.446 316 Q N -0.415 119.448 119.800 0.105 0.000 2.451 316 Q HA 0.023 4.362 4.340 -0.000 0.000 0.206 316 Q C 0.290 176.313 176.000 0.039 0.000 0.947 316 Q CA 0.141 55.985 55.803 0.069 0.000 0.937 316 Q CB 0.289 29.067 28.738 0.068 0.000 1.025 316 Q HN 0.518 nan 8.270 nan 0.000 0.511 317 E N 1.194 121.416 120.200 0.037 0.000 2.397 317 E HA 0.017 4.367 4.350 -0.000 0.000 0.254 317 E C -0.290 176.300 176.600 -0.018 0.000 1.231 317 E CA -0.346 56.056 56.400 0.004 0.000 0.954 317 E CB 0.446 30.143 29.700 -0.005 0.000 1.024 317 E HN -0.017 nan 8.360 nan 0.000 0.481 318 E N 0.363 120.519 120.200 -0.074 0.000 2.493 318 E HA -0.126 4.224 4.350 -0.000 0.000 0.255 318 E C -0.844 175.683 176.600 -0.122 0.000 0.999 318 E CA 0.818 57.101 56.400 -0.195 0.000 0.934 318 E CB -0.456 29.077 29.700 -0.278 0.000 0.940 318 E HN 0.557 nan 8.360 nan 0.000 0.473 319 H N 1.520 120.595 119.070 0.009 0.000 2.820 319 H HA -0.230 4.326 4.556 -0.000 0.000 0.295 319 H C 0.100 175.436 175.328 0.013 0.000 1.187 319 H CA 0.342 56.394 56.048 0.007 0.000 1.144 319 H CB -1.810 27.951 29.762 -0.002 0.000 1.354 319 H HN 0.481 nan 8.280 nan 0.000 0.395 320 C N -0.314 119.058 119.300 0.120 0.000 3.183 320 C HA 0.055 4.515 4.460 -0.000 0.000 0.285 320 C C 1.155 176.154 174.990 0.014 0.000 1.313 320 C CA -0.359 58.738 59.018 0.131 0.000 1.711 320 C CB -0.038 27.822 27.740 0.200 0.000 2.135 320 C HN 0.517 nan 8.230 nan 0.000 0.651 321 D N 2.250 122.640 120.400 -0.016 0.000 2.498 321 D HA 0.105 4.745 4.640 -0.000 0.000 0.229 321 D C 1.303 177.482 176.300 -0.202 0.000 1.188 321 D CA -0.110 53.827 54.000 -0.104 0.000 1.028 321 D CB -0.106 40.693 40.800 -0.002 0.000 1.087 321 D HN 0.609 nan 8.370 nan 0.000 0.510 322 I N -1.295 118.978 120.570 -0.496 0.000 3.176 322 I HA -0.014 4.155 4.170 -0.000 0.000 0.275 322 I C 0.367 176.202 176.117 -0.470 0.000 1.298 322 I CA 0.507 61.510 61.300 -0.494 0.000 1.445 322 I CB -0.280 37.316 38.000 -0.673 0.000 1.075 322 I HN -0.007 nan 8.210 nan 0.000 0.482 323 F N 0.351 120.220 119.950 -0.136 0.000 2.653 323 F HA 0.355 4.882 4.527 -0.000 0.000 0.304 323 F C 1.990 177.769 175.800 -0.035 0.000 1.092 323 F CA -0.374 57.559 58.000 -0.113 0.000 1.279 323 F CB -0.334 38.569 39.000 -0.161 0.000 1.044 323 F HN 0.021 nan 8.300 nan 0.000 0.564 324 M N 0.593 120.257 119.600 0.106 0.000 2.108 324 M HA -0.271 4.209 4.480 -0.000 0.000 0.257 324 M C 1.145 177.504 176.300 0.098 0.000 1.071 324 M CA 1.895 57.250 55.300 0.090 0.000 1.093 324 M CB -0.123 32.514 32.600 0.060 0.000 1.345 324 M HN 0.006 nan 8.290 nan 0.000 0.403 325 N N 0.705 119.472 118.700 0.112 0.000 2.370 325 N HA 0.191 4.931 4.740 -0.000 0.000 0.198 325 N C -0.358 175.238 175.510 0.143 0.000 1.156 325 N CA 0.286 53.406 53.050 0.115 0.000 0.839 325 N CB -0.051 38.503 38.487 0.112 0.000 0.989 325 N HN 0.388 nan 8.380 nan 0.000 0.468 326 L N 0.941 122.255 121.223 0.151 0.000 2.375 326 L HA 0.210 4.550 4.340 -0.000 0.000 0.271 326 L C 1.318 178.242 176.870 0.090 0.000 1.107 326 L CA -0.604 54.324 54.840 0.146 0.000 0.806 326 L CB 0.781 42.895 42.059 0.091 0.000 1.146 326 L HN 0.059 nan 8.230 nan 0.000 0.447 327 T N -1.614 112.988 114.554 0.080 0.000 2.734 327 T HA -0.009 4.341 4.350 -0.000 0.000 0.314 327 T C 1.001 175.716 174.700 0.026 0.000 1.057 327 T CA -0.301 61.828 62.100 0.049 0.000 1.047 327 T CB 0.914 69.807 68.868 0.042 0.000 0.991 327 T HN 0.735 nan 8.240 nan 0.000 0.540 328 K N 0.293 120.702 120.400 0.016 0.000 2.097 328 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 328 K C 2.194 178.784 176.600 -0.016 0.000 1.049 328 K CA 1.364 57.652 56.287 0.001 0.000 0.933 328 K CB -0.194 32.307 32.500 0.001 0.000 0.717 328 K HN 0.574 nan 8.250 nan 0.000 0.442 329 K N 1.167 121.559 120.400 -0.012 0.000 2.097 329 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 329 K C 1.922 178.502 176.600 -0.033 0.000 1.050 329 K CA 1.552 57.824 56.287 -0.024 0.000 0.938 329 K CB 0.005 32.497 32.500 -0.015 0.000 0.718 329 K HN 0.256 nan 8.250 nan 0.000 0.442 330 Q N -0.302 119.488 119.800 -0.017 0.000 2.119 330 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 330 Q C 2.171 178.111 176.000 -0.099 0.000 0.972 330 Q CA 1.311 57.097 55.803 -0.028 0.000 0.847 330 Q CB -0.055 28.699 28.738 0.027 0.000 0.903 330 Q HN 0.256 nan 8.270 nan 0.000 0.433 331 R N 0.442 120.884 120.500 -0.097 0.000 2.092 331 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 331 R C 2.255 178.470 176.300 -0.142 0.000 1.119 331 R CA 1.206 57.213 56.100 -0.155 0.000 0.970 331 R CB -0.036 30.212 30.300 -0.085 0.000 0.864 331 R HN 0.359 nan 8.270 nan 0.000 0.440 332 Q N -0.518 119.223 119.800 -0.099 0.000 2.079 332 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 332 Q C 1.992 177.931 176.000 -0.101 0.000 0.974 332 Q CA 1.870 57.615 55.803 -0.097 0.000 0.840 332 Q CB -0.073 28.619 28.738 -0.076 0.000 0.898 332 Q HN 0.273 nan 8.270 nan 0.000 0.430 333 T N 1.804 116.299 114.554 -0.098 0.000 2.777 333 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 333 T C 1.828 176.489 174.700 -0.066 0.000 1.040 333 T CA 0.939 62.982 62.100 -0.096 0.000 1.141 333 T CB -0.247 68.570 68.868 -0.084 0.000 0.868 333 T HN 0.238 nan 8.240 nan 0.000 0.444 334 L N 0.848 122.008 121.223 -0.105 0.000 2.046 334 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 334 L C 2.746 179.597 176.870 -0.032 0.000 1.077 334 L CA 1.537 56.307 54.840 -0.117 0.000 0.747 334 L CB -0.259 41.610 42.059 -0.317 0.000 0.896 334 L HN 0.100 nan 8.230 nan 0.000 0.432 335 R N 0.230 120.692 120.500 -0.063 0.000 2.091 335 R HA -0.265 4.075 4.340 -0.000 0.000 0.238 335 R C 2.447 178.749 176.300 0.002 0.000 1.136 335 R CA 2.118 58.205 56.100 -0.022 0.000 0.959 335 R CB -0.282 29.878 30.300 -0.232 0.000 0.856 335 R HN 0.372 nan 8.270 nan 0.000 0.437 336 K N 0.165 120.553 120.400 -0.019 0.000 2.057 336 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 336 K C 2.120 178.778 176.600 0.097 0.000 1.049 336 K CA 1.907 58.205 56.287 0.019 0.000 0.931 336 K CB -0.051 32.444 32.500 -0.008 0.000 0.714 336 K HN 0.228 nan 8.250 nan 0.000 0.440 337 M N 0.266 119.938 119.600 0.121 0.000 2.132 337 M HA -0.142 4.337 4.480 -0.000 0.000 0.263 337 M C 2.197 178.582 176.300 0.143 0.000 1.065 337 M CA 1.171 56.564 55.300 0.155 0.000 1.122 337 M CB -0.144 32.546 32.600 0.150 0.000 1.365 337 M HN -0.017 nan 8.290 nan 0.000 0.411 338 V N 0.918 120.946 119.914 0.189 0.000 2.343 338 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 338 V C 2.240 178.476 176.094 0.236 0.000 1.051 338 V CA 1.728 64.183 62.300 0.258 0.000 1.036 338 V CB -0.568 31.529 31.823 0.457 0.000 0.654 338 V HN 0.419 nan 8.190 nan 0.000 0.451 339 I N 0.033 120.738 120.570 0.225 0.000 2.179 339 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 339 I C 2.511 178.694 176.117 0.109 0.000 1.088 339 I CA 1.932 63.329 61.300 0.163 0.000 1.357 339 I CB -0.489 37.563 38.000 0.087 0.000 1.051 339 I HN 0.399 nan 8.210 nan 0.000 0.409 340 D N 1.017 121.475 120.400 0.097 0.000 2.104 340 D HA -0.220 4.420 4.640 -0.000 0.000 0.194 340 D C 2.303 178.635 176.300 0.054 0.000 0.994 340 D CA 1.765 55.807 54.000 0.069 0.000 0.830 340 D CB -0.001 40.845 40.800 0.077 0.000 0.959 340 D HN 0.257 nan 8.370 nan 0.000 0.452 341 M N -0.207 119.430 119.600 0.063 0.000 2.132 341 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 341 M C 2.474 178.808 176.300 0.056 0.000 1.065 341 M CA 0.799 56.124 55.300 0.042 0.000 1.122 341 M CB -0.062 32.560 32.600 0.037 0.000 1.365 341 M HN -0.081 nan 8.290 nan 0.000 0.411 342 V N 0.719 120.688 119.914 0.093 0.000 2.358 342 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 342 V C 2.248 178.409 176.094 0.112 0.000 1.047 342 V CA 1.514 63.888 62.300 0.124 0.000 1.035 342 V CB -0.612 31.302 31.823 0.151 0.000 0.658 342 V HN 0.467 nan 8.190 nan 0.000 0.452 343 L N 0.196 121.467 121.223 0.080 0.000 2.191 343 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 343 L C 2.488 179.377 176.870 0.032 0.000 1.103 343 L CA 1.262 56.132 54.840 0.051 0.000 0.769 343 L CB -0.623 41.455 42.059 0.032 0.000 0.908 343 L HN 0.378 nan 8.230 nan 0.000 0.438 344 A N -0.378 122.451 122.820 0.016 0.000 2.206 344 A HA -0.097 4.222 4.320 -0.000 0.000 0.211 344 A C 2.164 179.705 177.584 -0.072 0.000 1.158 344 A CA 1.380 53.390 52.037 -0.045 0.000 0.761 344 A CB -0.643 18.321 19.000 -0.061 0.000 0.801 344 A HN 0.490 nan 8.150 nan 0.000 0.473 345 T N -2.552 112.029 114.554 0.044 0.000 3.148 345 T HA 0.027 4.377 4.350 -0.000 0.000 0.253 345 T C 0.420 175.218 174.700 0.163 0.000 1.134 345 T CA 0.314 62.496 62.100 0.137 0.000 1.051 345 T CB -0.330 68.682 68.868 0.240 0.000 0.959 345 T HN 0.284 nan 8.240 nan 0.000 0.525 346 D N 1.544 122.004 120.400 0.100 0.000 2.358 346 D HA 0.076 4.716 4.640 -0.000 0.000 0.258 346 D C 1.191 177.555 176.300 0.106 0.000 1.223 346 D CA -0.433 53.630 54.000 0.106 0.000 0.886 346 D CB 0.744 41.582 40.800 0.063 0.000 1.120 346 D HN -0.036 nan 8.370 nan 0.000 0.482 347 M N 2.555 122.252 119.600 0.161 0.000 2.530 347 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 347 M C 1.843 178.241 176.300 0.164 0.000 1.067 347 M CA 0.755 56.171 55.300 0.194 0.000 1.071 347 M CB -1.183 31.539 32.600 0.204 0.000 1.405 347 M HN 0.468 nan 8.290 nan 0.000 0.478 348 S N -0.868 114.900 115.700 0.112 0.000 2.522 348 S HA -0.016 4.454 4.470 -0.000 0.000 0.227 348 S C 1.565 176.211 174.600 0.077 0.000 0.986 348 S CA 0.402 58.656 58.200 0.091 0.000 0.929 348 S CB -0.109 63.129 63.200 0.064 0.000 0.769 348 S HN 0.500 nan 8.310 nan 0.000 0.529 349 K N -0.252 120.184 120.400 0.061 0.000 2.358 349 K HA 0.190 4.510 4.320 -0.000 0.000 0.197 349 K C 1.477 178.073 176.600 -0.007 0.000 1.025 349 K CA 0.203 56.497 56.287 0.012 0.000 1.104 349 K CB -0.059 32.426 32.500 -0.025 0.000 0.855 349 K HN 0.463 nan 8.250 nan 0.000 0.531 350 H N 1.760 120.813 119.070 -0.028 0.000 2.265 350 H HA -0.149 4.407 4.556 -0.000 0.000 0.295 350 H C 1.928 177.280 175.328 0.039 0.000 1.084 350 H CA 2.097 58.150 56.048 0.007 0.000 1.261 350 H CB 0.149 29.999 29.762 0.146 0.000 1.360 350 H HN -0.055 nan 8.280 nan 0.000 0.487 351 M N 0.004 119.576 119.600 -0.045 0.000 2.082 351 M HA -0.173 4.307 4.480 -0.000 0.000 0.258 351 M C 2.517 178.751 176.300 -0.110 0.000 1.069 351 M CA 1.650 56.896 55.300 -0.089 0.000 1.102 351 M CB -1.084 31.545 32.600 0.048 0.000 1.336 351 M HN 0.285 nan 8.290 nan 0.000 0.404 352 S N 0.591 116.251 115.700 -0.067 0.000 2.402 352 S HA -0.017 4.453 4.470 -0.000 0.000 0.229 352 S C 2.026 176.575 174.600 -0.084 0.000 1.021 352 S CA 0.699 58.865 58.200 -0.056 0.000 0.974 352 S CB -0.245 62.937 63.200 -0.031 0.000 0.800 352 S HN 0.416 nan 8.310 nan 0.000 0.484 353 L N 0.720 121.868 121.223 -0.126 0.000 2.056 353 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 353 L C 2.280 179.079 176.870 -0.119 0.000 1.078 353 L CA 1.057 55.821 54.840 -0.127 0.000 0.749 353 L CB -0.238 41.709 42.059 -0.186 0.000 0.901 353 L HN 0.315 nan 8.230 nan 0.000 0.433 354 L N -0.207 120.897 121.223 -0.199 0.000 2.027 354 L HA -0.097 4.242 4.340 -0.000 0.000 0.206 354 L C 2.607 179.426 176.870 -0.084 0.000 1.074 354 L CA 2.006 56.750 54.840 -0.159 0.000 0.745 354 L CB -0.774 41.123 42.059 -0.271 0.000 0.898 354 L HN 0.169 nan 8.230 nan 0.000 0.433 355 A N -0.458 122.314 122.820 -0.080 0.000 1.873 355 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 355 A C 2.001 179.564 177.584 -0.035 0.000 1.193 355 A CA 2.172 54.183 52.037 -0.043 0.000 0.629 355 A CB -1.030 17.950 19.000 -0.034 0.000 0.826 355 A HN 0.591 nan 8.150 nan 0.000 0.447 356 D N -0.677 119.700 120.400 -0.038 0.000 2.219 356 D HA -0.091 4.549 4.640 -0.000 0.000 0.205 356 D C 1.758 178.043 176.300 -0.026 0.000 0.970 356 D CA 1.069 55.051 54.000 -0.029 0.000 0.851 356 D CB -0.245 40.538 40.800 -0.030 0.000 0.943 356 D HN 0.384 nan 8.370 nan 0.000 0.488 357 L N 1.159 122.367 121.223 -0.025 0.000 2.109 357 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 357 L C 1.890 178.748 176.870 -0.020 0.000 1.086 357 L CA 1.591 56.424 54.840 -0.012 0.000 0.760 357 L CB -0.174 41.890 42.059 0.008 0.000 0.910 357 L HN -0.201 nan 8.230 nan 0.000 0.437 358 K N -1.184 119.203 120.400 -0.022 0.000 2.001 358 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 358 K C 1.865 178.450 176.600 -0.025 0.000 1.048 358 K CA 1.774 58.048 56.287 -0.022 0.000 0.932 358 K CB -0.535 31.955 32.500 -0.016 0.000 0.715 358 K HN 0.280 nan 8.250 nan 0.000 0.437 359 T N 1.852 116.392 114.554 -0.022 0.000 2.822 359 T HA -0.204 4.146 4.350 -0.000 0.000 0.270 359 T C 1.658 176.343 174.700 -0.025 0.000 1.064 359 T CA 1.480 63.568 62.100 -0.021 0.000 1.131 359 T CB -0.095 68.762 68.868 -0.018 0.000 0.858 359 T HN 0.281 nan 8.240 nan 0.000 0.483 360 M N 0.437 120.020 119.600 -0.030 0.000 2.191 360 M HA -0.007 4.473 4.480 -0.000 0.000 0.262 360 M C 2.151 178.422 176.300 -0.047 0.000 1.083 360 M CA 1.190 56.468 55.300 -0.036 0.000 1.154 360 M CB -0.172 32.407 32.600 -0.035 0.000 1.344 360 M HN 0.013 nan 8.290 nan 0.000 0.431 361 V N 1.717 121.599 119.914 -0.054 0.000 2.527 361 V HA -0.308 3.812 4.120 -0.000 0.000 0.255 361 V C 2.001 178.062 176.094 -0.055 0.000 1.081 361 V CA 2.273 64.532 62.300 -0.068 0.000 1.092 361 V CB -1.116 30.665 31.823 -0.070 0.000 0.673 361 V HN 0.575 nan 8.190 nan 0.000 0.470 362 E N 0.443 120.619 120.200 -0.042 0.000 2.051 362 E HA -0.193 4.156 4.350 -0.000 0.000 0.192 362 E C 2.126 178.704 176.600 -0.035 0.000 0.991 362 E CA 1.799 58.179 56.400 -0.034 0.000 0.799 362 E CB -0.366 29.319 29.700 -0.026 0.000 0.748 362 E HN 0.782 nan 8.360 nan 0.000 0.449 363 T N -0.453 114.079 114.554 -0.036 0.000 3.169 363 T HA 0.051 4.401 4.350 -0.000 0.000 0.250 363 T C 0.630 175.303 174.700 -0.044 0.000 1.111 363 T CA -0.293 61.786 62.100 -0.035 0.000 1.010 363 T CB -0.102 68.748 68.868 -0.030 0.000 0.984 363 T HN -0.061 nan 8.240 nan 0.000 0.537 364 K N 1.773 122.141 120.400 -0.054 0.000 2.600 364 K HA -0.030 4.290 4.320 -0.000 0.000 0.280 364 K C -0.625 175.939 176.600 -0.060 0.000 0.971 364 K CA 0.735 56.982 56.287 -0.067 0.000 1.053 364 K CB 0.256 32.709 32.500 -0.078 0.000 0.856 364 K HN 0.391 nan 8.250 nan 0.000 0.495 365 K N 2.524 122.884 120.400 -0.067 0.000 2.525 365 K HA 0.295 4.615 4.320 -0.000 0.000 0.254 365 K C -1.050 175.509 176.600 -0.070 0.000 0.934 365 K CA -0.971 55.279 56.287 -0.060 0.000 0.802 365 K CB 2.060 34.529 32.500 -0.051 0.000 1.295 365 K HN 0.441 nan 8.250 nan 0.000 0.433 366 V N -1.829 118.047 119.914 -0.063 0.000 3.204 366 V HA 0.675 4.795 4.120 -0.000 0.000 0.316 366 V C 0.172 176.232 176.094 -0.058 0.000 1.160 366 V CA -0.593 61.667 62.300 -0.067 0.000 1.044 366 V CB 1.524 33.308 31.823 -0.066 0.000 1.136 366 V HN 0.941 nan 8.190 nan 0.000 0.455 367 T N -1.629 112.890 114.554 -0.058 0.000 2.880 367 T HA 0.359 4.709 4.350 -0.000 0.000 0.279 367 T C 1.180 175.855 174.700 -0.041 0.000 0.990 367 T CA 0.238 62.308 62.100 -0.049 0.000 0.938 367 T CB 0.950 69.787 68.868 -0.052 0.000 1.206 367 T HN 1.724 nan 8.240 nan 0.000 0.573 368 S N -0.406 115.273 115.700 -0.035 0.000 2.595 368 S HA -0.013 4.457 4.470 -0.000 0.000 0.235 368 S C 1.359 175.941 174.600 -0.030 0.000 0.974 368 S CA 0.524 58.706 58.200 -0.030 0.000 0.942 368 S CB -1.011 62.173 63.200 -0.026 0.000 0.766 368 S HN 0.985 nan 8.310 nan 0.000 0.536 369 S N -1.533 114.146 115.700 -0.034 0.000 2.780 369 S HA 0.592 5.062 4.470 -0.000 0.000 0.248 369 S C 1.281 175.858 174.600 -0.039 0.000 1.036 369 S CA 0.151 58.331 58.200 -0.033 0.000 1.061 369 S CB 0.117 63.298 63.200 -0.032 0.000 1.037 369 S HN 1.329 nan 8.310 nan 0.000 0.584 370 G N 0.952 109.726 108.800 -0.044 0.000 2.176 370 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.253 370 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.253 370 G C 0.073 174.935 174.900 -0.063 0.000 0.979 370 G CA -0.022 45.048 45.100 -0.051 0.000 0.641 370 G HN 0.752 nan 8.290 nan 0.000 0.530 371 V N 2.126 122.001 119.914 -0.065 0.000 2.715 371 V HA 0.386 4.506 4.120 -0.000 0.000 0.299 371 V C 1.624 177.660 176.094 -0.096 0.000 1.054 371 V CA -0.414 61.838 62.300 -0.080 0.000 1.077 371 V CB 1.385 33.163 31.823 -0.075 0.000 0.972 371 V HN 0.375 nan 8.190 nan 0.000 0.484 372 L N 4.356 125.507 121.223 -0.120 0.000 2.506 372 L HA 0.144 4.484 4.340 -0.000 0.000 0.281 372 L C -0.082 176.708 176.870 -0.133 0.000 1.228 372 L CA 0.302 55.062 54.840 -0.133 0.000 0.850 372 L CB 0.195 42.155 42.059 -0.166 0.000 1.110 372 L HN 0.459 nan 8.230 nan 0.000 0.496 373 L N 4.829 125.982 121.223 -0.116 0.000 2.316 373 L HA 0.411 4.751 4.340 -0.000 0.000 0.280 373 L C -0.779 176.031 176.870 -0.100 0.000 1.006 373 L CA -0.294 54.485 54.840 -0.103 0.000 0.836 373 L CB 1.171 43.185 42.059 -0.075 0.000 1.221 373 L HN 0.487 nan 8.230 nan 0.000 0.418 374 L N 3.853 125.006 121.223 -0.117 0.000 2.445 374 L HA 0.333 4.673 4.340 -0.000 0.000 0.252 374 L C -0.587 176.248 176.870 -0.058 0.000 1.105 374 L CA -0.329 54.456 54.840 -0.092 0.000 0.943 374 L CB 1.068 43.052 42.059 -0.125 0.000 1.277 374 L HN 0.498 nan 8.230 nan 0.000 0.465 375 D N 3.640 124.019 120.400 -0.035 0.000 2.767 375 D HA 0.197 4.837 4.640 -0.000 0.000 0.241 375 D C -0.389 175.918 176.300 0.011 0.000 1.187 375 D CA 0.288 54.281 54.000 -0.011 0.000 0.999 375 D CB 0.631 41.422 40.800 -0.015 0.000 1.042 375 D HN 0.545 nan 8.370 nan 0.000 0.510 376 N N 0.825 119.544 118.700 0.032 0.000 3.993 376 N HA -0.131 4.609 4.740 -0.000 0.000 0.204 376 N C -0.269 175.294 175.510 0.089 0.000 1.071 376 N CA -0.479 52.606 53.050 0.060 0.000 1.076 376 N CB 0.483 38.988 38.487 0.030 0.000 1.644 376 N HN -0.035 nan 8.380 nan 0.000 0.650 377 Y N 3.445 123.767 120.300 0.037 0.000 2.145 377 Y HA -0.100 4.450 4.550 -0.000 0.000 0.286 377 Y C 2.084 178.017 175.900 0.056 0.000 1.145 377 Y CA 2.692 60.824 58.100 0.053 0.000 1.148 377 Y CB -0.454 38.030 38.460 0.041 0.000 0.981 377 Y HN 0.652 nan 8.280 nan 0.000 0.507 378 T N 0.680 115.156 114.554 -0.129 0.000 2.737 378 T HA -0.215 4.135 4.350 -0.000 0.000 0.269 378 T C 1.411 176.002 174.700 -0.182 0.000 1.040 378 T CA 1.727 63.711 62.100 -0.194 0.000 1.142 378 T CB -0.345 68.511 68.868 -0.020 0.000 0.861 378 T HN 0.471 nan 8.240 nan 0.000 0.456 379 D N 0.787 121.128 120.400 -0.098 0.000 2.091 379 D HA 0.000 4.640 4.640 -0.000 0.000 0.199 379 D C 2.472 178.753 176.300 -0.033 0.000 0.980 379 D CA 0.819 54.786 54.000 -0.055 0.000 0.831 379 D CB -0.189 40.593 40.800 -0.029 0.000 0.987 379 D HN 0.330 nan 8.370 nan 0.000 0.460 380 R N 0.238 120.732 120.500 -0.011 0.000 2.091 380 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 380 R C 2.320 178.668 176.300 0.079 0.000 1.136 380 R CA 0.706 56.904 56.100 0.165 0.000 0.959 380 R CB -0.357 30.094 30.300 0.252 0.000 0.856 380 R HN 0.154 nan 8.270 nan 0.000 0.437 381 I N 1.164 121.605 120.570 -0.215 0.000 2.546 381 I HA -0.212 3.958 4.170 -0.000 0.000 0.255 381 I C 2.320 178.367 176.117 -0.116 0.000 1.163 381 I CA 1.400 62.558 61.300 -0.238 0.000 1.457 381 I CB -0.263 37.424 38.000 -0.522 0.000 1.092 381 I HN 0.146 nan 8.210 nan 0.000 0.434 382 Q N -0.323 119.418 119.800 -0.098 0.000 2.119 382 Q HA -0.145 4.195 4.340 -0.000 0.000 0.201 382 Q C 2.121 178.139 176.000 0.030 0.000 0.972 382 Q CA 1.862 57.643 55.803 -0.038 0.000 0.847 382 Q CB 0.126 28.841 28.738 -0.037 0.000 0.903 382 Q HN 0.455 nan 8.270 nan 0.000 0.433 383 V N 0.746 120.711 119.914 0.085 0.000 2.346 383 V HA -0.240 3.880 4.120 -0.000 0.000 0.244 383 V C 2.292 178.499 176.094 0.188 0.000 1.037 383 V CA 1.227 63.644 62.300 0.196 0.000 1.029 383 V CB -0.461 31.536 31.823 0.291 0.000 0.663 383 V HN 0.362 nan 8.190 nan 0.000 0.454 384 L N -0.027 121.227 121.223 0.053 0.000 2.042 384 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 384 L C 2.758 179.602 176.870 -0.044 0.000 1.076 384 L CA 1.977 56.759 54.840 -0.097 0.000 0.749 384 L CB -0.661 41.257 42.059 -0.235 0.000 0.893 384 L HN 0.313 nan 8.230 nan 0.000 0.432 385 R N 0.413 120.901 120.500 -0.020 0.000 2.083 385 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 385 R C 2.075 178.376 176.300 0.002 0.000 1.137 385 R CA 1.900 57.991 56.100 -0.015 0.000 0.951 385 R CB -0.216 30.071 30.300 -0.022 0.000 0.851 385 R HN 0.428 nan 8.270 nan 0.000 0.434 386 N N 0.542 119.265 118.700 0.039 0.000 2.216 386 N HA -0.182 4.558 4.740 -0.000 0.000 0.183 386 N C 1.844 177.298 175.510 -0.093 0.000 1.017 386 N CA 1.405 54.490 53.050 0.059 0.000 0.861 386 N CB -0.173 38.404 38.487 0.150 0.000 0.986 386 N HN 0.364 nan 8.380 nan 0.000 0.428 387 M N 0.939 120.474 119.600 -0.109 0.000 2.065 387 M HA -0.155 4.325 4.480 -0.000 0.000 0.259 387 M C 1.830 177.928 176.300 -0.336 0.000 1.069 387 M CA 1.499 56.547 55.300 -0.421 0.000 1.110 387 M CB -0.051 32.469 32.600 -0.133 0.000 1.328 387 M HN -0.140 nan 8.290 nan 0.000 0.405 388 V N -0.037 119.778 119.914 -0.166 0.000 2.407 388 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 388 V C 2.397 178.417 176.094 -0.124 0.000 1.055 388 V CA 2.333 64.548 62.300 -0.141 0.000 1.049 388 V CB -1.290 30.476 31.823 -0.097 0.000 0.662 388 V HN 0.618 nan 8.190 nan 0.000 0.455 389 H N -0.410 118.547 119.070 -0.189 0.000 2.353 389 H HA -0.176 4.380 4.556 -0.000 0.000 0.300 389 H C 2.227 177.433 175.328 -0.203 0.000 1.090 389 H CA 2.170 58.134 56.048 -0.140 0.000 1.327 389 H CB -0.585 29.127 29.762 -0.083 0.000 1.383 389 H HN 0.432 nan 8.280 nan 0.000 0.508 390 C N 0.260 119.274 119.300 -0.477 0.000 2.446 390 C HA 0.084 4.544 4.460 -0.000 0.000 0.277 390 C C 3.108 177.942 174.990 -0.260 0.000 1.275 390 C CA 0.868 59.412 59.018 -0.789 0.000 1.727 390 C CB -1.266 25.519 27.740 -1.592 0.000 2.010 390 C HN 0.770 nan 8.230 nan 0.000 0.486 391 A N 0.510 123.217 122.820 -0.189 0.000 1.933 391 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 391 A C 1.882 179.432 177.584 -0.058 0.000 1.175 391 A CA 2.341 54.372 52.037 -0.009 0.000 0.628 391 A CB -0.687 18.263 19.000 -0.083 0.000 0.814 391 A HN 0.559 nan 8.150 nan 0.000 0.444 392 D N -0.201 120.132 120.400 -0.112 0.000 2.117 392 D HA -0.072 4.568 4.640 -0.000 0.000 0.197 392 D C 1.031 177.389 176.300 0.097 0.000 0.987 392 D CA 0.915 54.892 54.000 -0.038 0.000 0.829 392 D CB -0.134 40.656 40.800 -0.017 0.000 0.961 392 D HN 0.388 nan 8.370 nan 0.000 0.460 393 L N 0.611 121.866 121.223 0.053 0.000 3.036 393 L HA 0.226 4.565 4.340 -0.000 0.000 0.237 393 L C 1.251 178.302 176.870 0.301 0.000 1.319 393 L CA -0.086 54.845 54.840 0.152 0.000 1.112 393 L CB 0.259 42.326 42.059 0.014 0.000 1.480 393 L HN 0.007 nan 8.230 nan 0.000 0.506 394 S N -2.049 113.788 115.700 0.228 0.000 2.517 394 S HA -0.064 4.406 4.470 -0.000 0.000 0.214 394 S C 1.521 176.109 174.600 -0.020 0.000 0.991 394 S CA 0.299 58.653 58.200 0.257 0.000 0.906 394 S CB -0.197 63.172 63.200 0.281 0.000 0.789 394 S HN 0.620 nan 8.310 nan 0.000 0.513 395 N N 3.058 121.708 118.700 -0.083 0.000 2.205 395 N HA -0.024 4.716 4.740 -0.000 0.000 0.186 395 N C -1.373 174.075 175.510 -0.103 0.000 1.015 395 N CA 1.281 54.289 53.050 -0.070 0.000 0.862 395 N CB -1.922 36.481 38.487 -0.141 0.000 0.986 395 N HN 0.371 nan 8.380 nan 0.000 0.429 396 P HA 0.011 nan 4.420 nan 0.000 0.237 396 P C 0.697 177.658 177.300 -0.565 0.000 1.178 396 P CA 1.121 63.620 63.100 -1.002 0.000 0.766 396 P CB -0.011 31.363 31.700 -0.543 0.000 0.876 397 T N -5.001 109.363 114.554 -0.317 0.000 3.086 397 T HA 0.163 4.513 4.350 -0.000 0.000 0.250 397 T C 0.846 175.561 174.700 0.023 0.000 1.074 397 T CA -0.079 61.885 62.100 -0.227 0.000 0.988 397 T CB -0.212 68.387 68.868 -0.449 0.000 0.988 397 T HN -0.156 nan 8.240 nan 0.000 0.530 398 K N 2.583 122.974 120.400 -0.014 0.000 2.148 398 K HA 0.441 4.761 4.320 -0.000 0.000 0.239 398 K C 0.654 177.301 176.600 0.079 0.000 1.018 398 K CA -0.326 55.984 56.287 0.038 0.000 0.923 398 K CB 1.028 33.547 32.500 0.033 0.000 1.117 398 K HN 0.447 nan 8.250 nan 0.000 0.477 399 S N 0.237 115.985 115.700 0.080 0.000 2.558 399 S HA -0.073 4.397 4.470 -0.000 0.000 0.287 399 S C 1.349 175.982 174.600 0.056 0.000 1.321 399 S CA -0.439 57.791 58.200 0.051 0.000 1.048 399 S CB 0.263 63.480 63.200 0.029 0.000 0.844 399 S HN 0.549 nan 8.310 nan 0.000 0.512 400 L N 1.806 123.022 121.223 -0.011 0.000 2.081 400 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 400 L C 2.549 179.326 176.870 -0.154 0.000 1.080 400 L CA 2.392 57.177 54.840 -0.092 0.000 0.754 400 L CB -1.142 40.725 42.059 -0.320 0.000 0.893 400 L HN 1.026 nan 8.230 nan 0.000 0.433 401 E N -0.600 119.509 120.200 -0.151 0.000 2.070 401 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 401 E C 2.171 178.664 176.600 -0.178 0.000 1.004 401 E CA 2.020 58.310 56.400 -0.183 0.000 0.805 401 E CB -0.211 29.405 29.700 -0.141 0.000 0.744 401 E HN 0.622 nan 8.360 nan 0.000 0.451 402 L N -0.242 120.950 121.223 -0.052 0.000 2.044 402 L HA -0.149 4.191 4.340 -0.000 0.000 0.205 402 L C 2.654 179.616 176.870 0.154 0.000 1.075 402 L CA 0.957 55.808 54.840 0.017 0.000 0.747 402 L CB -0.692 41.499 42.059 0.220 0.000 0.903 402 L HN 0.255 nan 8.230 nan 0.000 0.435 403 Y N 1.557 121.939 120.300 0.136 0.000 2.151 403 Y HA -0.263 4.287 4.550 -0.000 0.000 0.284 403 Y C 2.715 178.721 175.900 0.176 0.000 1.166 403 Y CA 1.461 59.714 58.100 0.254 0.000 1.163 403 Y CB -0.414 38.151 38.460 0.175 0.000 0.974 403 Y HN 0.020 nan 8.280 nan 0.000 0.511 404 R N -0.143 120.294 120.500 -0.106 0.000 2.120 404 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 404 R C 2.220 178.413 176.300 -0.178 0.000 1.123 404 R CA 1.578 57.550 56.100 -0.214 0.000 0.975 404 R CB -0.253 29.864 30.300 -0.304 0.000 0.866 404 R HN 0.579 nan 8.270 nan 0.000 0.446 405 Q N -0.952 118.682 119.800 -0.276 0.000 2.123 405 Q HA -0.165 4.175 4.340 -0.000 0.000 0.199 405 Q C 1.755 177.627 176.000 -0.214 0.000 0.966 405 Q CA 1.347 56.877 55.803 -0.456 0.000 0.845 405 Q CB -0.061 28.017 28.738 -1.100 0.000 0.907 405 Q HN 0.474 nan 8.270 nan 0.000 0.439 406 W N 0.720 122.101 121.300 0.134 0.000 2.418 406 W HA -0.151 4.509 4.660 0.000 0.000 0.292 406 W C 2.708 179.236 176.519 0.015 0.000 1.213 406 W CA 1.363 58.838 57.345 0.217 0.000 1.283 406 W CB -0.268 29.389 29.460 0.328 0.000 1.119 406 W HN 0.232 nan 8.180 nan 0.000 0.542 407 T N -2.707 111.914 114.554 0.112 0.000 2.821 407 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 407 T C 1.308 175.917 174.700 -0.151 0.000 1.046 407 T CA 1.603 63.633 62.100 -0.116 0.000 1.139 407 T CB -0.587 68.149 68.868 -0.219 0.000 0.871 407 T HN -0.003 nan 8.240 nan 0.000 0.454 408 D N 1.572 121.920 120.400 -0.087 0.000 2.104 408 D HA -0.073 4.567 4.640 -0.000 0.000 0.194 408 D C 2.489 178.724 176.300 -0.108 0.000 0.994 408 D CA 1.119 55.067 54.000 -0.087 0.000 0.830 408 D CB -0.218 40.535 40.800 -0.079 0.000 0.959 408 D HN 0.490 nan 8.370 nan 0.000 0.452 409 R N 0.158 120.632 120.500 -0.044 0.000 2.075 409 R HA -0.028 4.312 4.340 -0.000 0.000 0.232 409 R C 2.637 178.839 176.300 -0.165 0.000 1.126 409 R CA 0.629 56.729 56.100 -0.001 0.000 0.963 409 R CB -0.281 30.147 30.300 0.213 0.000 0.858 409 R HN 0.207 nan 8.270 nan 0.000 0.435 410 I N 0.473 120.830 120.570 -0.355 0.000 2.163 410 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 410 I C 2.301 177.780 176.117 -1.062 0.000 1.085 410 I CA 1.211 61.973 61.300 -0.897 0.000 1.347 410 I CB -0.170 37.209 38.000 -1.036 0.000 1.044 410 I HN 0.135 nan 8.210 nan 0.000 0.408 411 M N -0.248 118.886 119.600 -0.776 0.000 2.175 411 M HA -0.181 4.299 4.480 -0.000 0.000 0.264 411 M C 2.240 178.020 176.300 -0.867 0.000 1.063 411 M CA 1.496 56.267 55.300 -0.881 0.000 1.119 411 M CB -1.286 30.947 32.600 -0.611 0.000 1.377 411 M HN 0.312 nan 8.290 nan 0.000 0.415 412 E N 0.456 120.414 120.200 -0.403 0.000 2.077 412 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 412 E C 1.933 178.472 176.600 -0.102 0.000 0.989 412 E CA 1.322 57.646 56.400 -0.126 0.000 0.800 412 E CB 0.064 29.743 29.700 -0.035 0.000 0.746 412 E HN 0.584 nan 8.360 nan 0.000 0.452 413 E N -0.357 119.736 120.200 -0.179 0.000 2.106 413 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 413 E C 1.934 178.561 176.600 0.045 0.000 0.984 413 E CA 0.793 57.156 56.400 -0.060 0.000 0.806 413 E CB -0.173 29.486 29.700 -0.068 0.000 0.750 413 E HN 0.354 nan 8.360 nan 0.000 0.458 414 F N -0.360 119.441 119.950 -0.247 0.000 2.095 414 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 414 F C 1.974 177.734 175.800 -0.067 0.000 1.104 414 F CA 0.195 58.060 58.000 -0.226 0.000 1.232 414 F CB -0.147 38.613 39.000 -0.400 0.000 0.987 414 F HN 0.118 nan 8.300 nan 0.000 0.475 415 F N 0.643 120.678 119.950 0.143 0.000 2.293 415 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 415 F C 2.340 178.157 175.800 0.029 0.000 1.086 415 F CA 0.732 58.759 58.000 0.045 0.000 1.375 415 F CB -1.406 37.591 39.000 -0.006 0.000 1.045 415 F HN 0.068 nan 8.300 nan 0.000 0.516 416 Q N -0.221 119.697 119.800 0.197 0.000 2.079 416 Q HA -0.242 4.098 4.340 -0.000 0.000 0.200 416 Q C 2.259 178.299 176.000 0.067 0.000 0.974 416 Q CA 1.520 57.389 55.803 0.110 0.000 0.840 416 Q CB -0.372 28.409 28.738 0.072 0.000 0.898 416 Q HN 0.503 nan 8.270 nan 0.000 0.430 417 Q N 0.058 119.891 119.800 0.055 0.000 2.079 417 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 417 Q C 2.044 178.089 176.000 0.075 0.000 0.974 417 Q CA 1.429 57.215 55.803 -0.028 0.000 0.840 417 Q CB -0.246 28.472 28.738 -0.033 0.000 0.898 417 Q HN 0.436 nan 8.270 nan 0.000 0.430 418 G N 0.838 109.715 108.800 0.127 0.000 2.446 418 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.217 418 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.217 418 G C 1.005 175.975 174.900 0.116 0.000 1.168 418 G CA 1.139 46.320 45.100 0.135 0.000 0.771 418 G HN 0.387 nan 8.290 nan 0.000 0.551 419 D N 0.752 121.214 120.400 0.103 0.000 2.097 419 D HA -0.064 4.576 4.640 -0.000 0.000 0.195 419 D C 2.500 178.859 176.300 0.098 0.000 0.989 419 D CA 0.935 54.986 54.000 0.085 0.000 0.827 419 D CB -0.189 40.654 40.800 0.072 0.000 0.966 419 D HN 0.322 nan 8.370 nan 0.000 0.456 420 K N 0.744 121.206 120.400 0.104 0.000 2.063 420 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 420 K C 2.114 178.859 176.600 0.243 0.000 1.048 420 K CA 1.040 57.415 56.287 0.147 0.000 0.928 420 K CB -0.084 32.460 32.500 0.072 0.000 0.713 420 K HN 0.258 nan 8.250 nan 0.000 0.442 421 E N 0.390 120.761 120.200 0.284 0.000 2.110 421 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 421 E C 2.185 178.863 176.600 0.129 0.000 0.988 421 E CA 0.609 57.159 56.400 0.250 0.000 0.804 421 E CB -0.017 29.820 29.700 0.228 0.000 0.745 421 E HN 0.180 nan 8.360 nan 0.000 0.458 422 R N 1.718 122.285 120.500 0.111 0.000 2.075 422 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 422 R C 1.633 177.974 176.300 0.068 0.000 1.126 422 R CA 1.535 57.681 56.100 0.077 0.000 0.963 422 R CB -0.083 30.261 30.300 0.073 0.000 0.858 422 R HN 0.229 nan 8.270 nan 0.000 0.435 423 E N 0.137 120.384 120.200 0.079 0.000 2.153 423 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 423 E C 1.501 178.138 176.600 0.061 0.000 0.988 423 E CA 1.026 57.466 56.400 0.067 0.000 0.811 423 E CB -0.021 29.724 29.700 0.075 0.000 0.746 423 E HN 0.352 nan 8.360 nan 0.000 0.466 424 R N -0.040 120.504 120.500 0.074 0.000 2.426 424 R HA 0.163 4.503 4.340 -0.000 0.000 0.263 424 R C 0.589 176.902 176.300 0.020 0.000 0.961 424 R CA 0.364 56.493 56.100 0.048 0.000 1.086 424 R CB 0.578 30.913 30.300 0.057 0.000 1.186 424 R HN 0.145 nan 8.270 nan 0.000 0.537 425 G N 1.928 110.743 108.800 0.026 0.000 2.273 425 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.280 425 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.280 425 G C 0.023 174.924 174.900 0.002 0.000 1.047 425 G CA 0.387 45.495 45.100 0.013 0.000 0.869 425 G HN 0.241 nan 8.290 nan 0.000 0.502 426 M N -0.194 119.411 119.600 0.008 0.000 2.537 426 M HA 0.514 4.994 4.480 -0.000 0.000 0.324 426 M C 0.213 176.522 176.300 0.015 0.000 1.187 426 M CA -0.940 54.355 55.300 -0.009 0.000 0.993 426 M CB 1.341 33.920 32.600 -0.035 0.000 1.666 426 M HN 0.298 nan 8.290 nan 0.000 0.461 427 E N 1.635 121.838 120.200 0.005 0.000 2.316 427 E HA 0.301 4.651 4.350 -0.000 0.000 0.275 427 E C -0.661 175.957 176.600 0.030 0.000 1.029 427 E CA -0.526 55.883 56.400 0.016 0.000 0.871 427 E CB 0.224 29.927 29.700 0.005 0.000 1.022 427 E HN 0.321 nan 8.360 nan 0.000 0.418 428 I N 2.499 123.094 120.570 0.041 0.000 2.880 428 I HA -0.088 4.082 4.170 -0.000 0.000 0.296 428 I C 0.513 176.651 176.117 0.035 0.000 1.220 428 I CA 0.389 61.721 61.300 0.052 0.000 1.435 428 I CB -0.142 37.891 38.000 0.055 0.000 1.339 428 I HN 0.569 nan 8.210 nan 0.000 0.583 429 S N 6.822 122.542 115.700 0.035 0.000 2.681 429 S HA 0.402 4.872 4.470 -0.000 0.000 0.270 429 S C -2.197 172.383 174.600 -0.033 0.000 1.209 429 S CA -0.904 57.294 58.200 -0.003 0.000 0.988 429 S CB 0.877 64.070 63.200 -0.011 0.000 1.006 429 S HN 0.454 nan 8.310 nan 0.000 0.558 430 P HA 0.302 nan 4.420 nan 0.000 0.271 430 P C -0.085 177.121 177.300 -0.158 0.000 1.216 430 P CA 0.119 63.167 63.100 -0.087 0.000 0.771 430 P CB 0.291 31.935 31.700 -0.094 0.000 0.864 431 M N 0.466 120.021 119.600 -0.074 0.000 2.920 431 M HA -0.241 4.239 4.480 -0.000 0.000 0.186 431 M C 0.756 177.080 176.300 0.040 0.000 0.634 431 M CA 1.180 56.452 55.300 -0.045 0.000 0.709 431 M CB -2.711 29.757 32.600 -0.220 0.000 2.552 431 M HN 0.338 nan 8.290 nan 0.000 0.289 432 C N 0.063 119.373 119.300 0.017 0.000 2.673 432 C HA 0.137 4.597 4.460 -0.000 0.000 0.264 432 C C 1.101 176.247 174.990 0.259 0.000 1.304 432 C CA -0.422 58.685 59.018 0.149 0.000 1.727 432 C CB -0.439 27.328 27.740 0.045 0.000 1.932 432 C HN 0.508 nan 8.230 nan 0.000 0.563 433 D N 1.877 122.376 120.400 0.166 0.000 2.374 433 D HA 0.025 4.665 4.640 -0.000 0.000 0.240 433 D C 0.665 176.929 176.300 -0.061 0.000 1.229 433 D CA 0.155 54.193 54.000 0.063 0.000 0.895 433 D CB 0.379 41.213 40.800 0.057 0.000 1.046 433 D HN 0.336 nan 8.370 nan 0.000 0.498 434 K N 2.934 123.059 120.400 -0.459 0.000 2.743 434 K HA -0.063 4.257 4.320 -0.000 0.000 0.219 434 K C 0.061 176.071 176.600 -0.983 0.000 1.003 434 K CA 0.390 55.963 56.287 -1.190 0.000 1.156 434 K CB 0.054 31.588 32.500 -1.611 0.000 0.932 434 K HN 0.450 nan 8.250 nan 0.000 0.490 435 H N -1.919 117.048 119.070 -0.171 0.000 3.650 435 H HA 0.045 4.601 4.556 -0.000 0.000 0.260 435 H C 0.520 175.824 175.328 -0.040 0.000 1.194 435 H CA 0.618 56.605 56.048 -0.101 0.000 1.135 435 H CB 1.232 30.945 29.762 -0.081 0.000 1.612 435 H HN 0.375 nan 8.280 nan 0.000 0.703 436 T N -2.994 111.597 114.554 0.061 0.000 3.252 436 T HA 0.451 4.801 4.350 -0.000 0.000 0.295 436 T C 0.664 175.407 174.700 0.071 0.000 0.897 436 T CA 0.193 62.331 62.100 0.063 0.000 0.905 436 T CB 0.038 68.942 68.868 0.058 0.000 1.202 436 T HN 0.205 nan 8.240 nan 0.000 0.592 437 A N 1.458 124.337 122.820 0.100 0.000 2.276 437 A HA 0.728 5.048 4.320 -0.000 0.000 0.300 437 A C 0.259 177.942 177.584 0.166 0.000 1.235 437 A CA -0.446 51.694 52.037 0.172 0.000 0.867 437 A CB 0.702 19.930 19.000 0.380 0.000 1.137 437 A HN 0.385 nan 8.150 nan 0.000 0.527 438 S N 2.851 118.620 115.700 0.116 0.000 2.420 438 S HA 0.311 4.781 4.470 -0.000 0.000 0.313 438 S C 1.189 175.837 174.600 0.079 0.000 1.079 438 S CA -0.695 57.562 58.200 0.095 0.000 1.104 438 S CB 0.386 63.626 63.200 0.067 0.000 0.969 438 S HN 0.572 nan 8.310 nan 0.000 0.471 439 V N 5.485 125.449 119.914 0.084 0.000 2.287 439 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 439 V C 2.709 178.747 176.094 -0.094 0.000 1.053 439 V CA 2.226 64.525 62.300 -0.002 0.000 1.027 439 V CB -0.677 31.166 31.823 0.032 0.000 0.646 439 V HN 0.930 nan 8.190 nan 0.000 0.447 440 E N 0.981 121.191 120.200 0.017 0.000 2.047 440 E HA -0.258 4.092 4.350 -0.000 0.000 0.191 440 E C 2.065 178.692 176.600 0.045 0.000 0.987 440 E CA 1.305 57.745 56.400 0.067 0.000 0.799 440 E CB -0.459 29.363 29.700 0.203 0.000 0.752 440 E HN 0.557 nan 8.360 nan 0.000 0.449 441 K N 0.818 121.251 120.400 0.055 0.000 2.097 441 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 441 K C 2.464 179.100 176.600 0.060 0.000 1.049 441 K CA 1.341 57.666 56.287 0.064 0.000 0.933 441 K CB -0.188 32.345 32.500 0.055 0.000 0.717 441 K HN 0.073 nan 8.250 nan 0.000 0.442 442 S N 0.567 116.286 115.700 0.032 0.000 2.368 442 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 442 S C 1.972 176.615 174.600 0.072 0.000 1.029 442 S CA 1.087 59.312 58.200 0.041 0.000 0.988 442 S CB 0.016 63.230 63.200 0.023 0.000 0.838 442 S HN 0.197 nan 8.310 nan 0.000 0.462 443 Q N 0.773 120.559 119.800 -0.023 0.000 2.016 443 Q HA -0.005 4.335 4.340 -0.000 0.000 0.200 443 Q C 2.472 178.592 176.000 0.200 0.000 0.978 443 Q CA 1.391 57.214 55.803 0.033 0.000 0.833 443 Q CB -1.156 27.366 28.738 -0.359 0.000 0.895 443 Q HN 0.494 nan 8.270 nan 0.000 0.427 444 V N 0.662 120.678 119.914 0.170 0.000 2.392 444 V HA -0.218 3.902 4.120 -0.000 0.000 0.249 444 V C 2.281 178.510 176.094 0.225 0.000 1.059 444 V CA 1.992 64.418 62.300 0.210 0.000 1.051 444 V CB -1.208 30.725 31.823 0.184 0.000 0.658 444 V HN 0.464 nan 8.190 nan 0.000 0.455 445 G N -1.197 107.735 108.800 0.220 0.000 2.402 445 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 445 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 445 G C 1.524 176.622 174.900 0.330 0.000 1.162 445 G CA 0.786 46.042 45.100 0.261 0.000 0.777 445 G HN 0.465 nan 8.290 nan 0.000 0.539 446 F N 1.424 121.452 119.950 0.130 0.000 2.186 446 F HA 0.100 4.627 4.527 -0.000 0.000 0.299 446 F C 2.426 178.321 175.800 0.157 0.000 1.090 446 F CA 0.678 58.751 58.000 0.122 0.000 1.307 446 F CB -0.137 38.914 39.000 0.084 0.000 1.019 446 F HN 0.084 nan 8.300 nan 0.000 0.489 447 I N -0.163 120.502 120.570 0.158 0.000 2.163 447 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 447 I C 2.071 178.242 176.117 0.089 0.000 1.081 447 I CA 1.474 62.821 61.300 0.078 0.000 1.353 447 I CB -0.608 37.495 38.000 0.172 0.000 1.054 447 I HN 0.016 nan 8.210 nan 0.000 0.407 448 D N 0.422 120.900 120.400 0.130 0.000 2.092 448 D HA -0.204 4.436 4.640 -0.000 0.000 0.193 448 D C 2.034 178.327 176.300 -0.012 0.000 0.994 448 D CA 1.825 55.852 54.000 0.044 0.000 0.828 448 D CB -0.373 40.461 40.800 0.057 0.000 0.963 448 D HN 0.345 nan 8.370 nan 0.000 0.450 449 Y N -0.479 119.840 120.300 0.031 0.000 2.519 449 Y HA 0.206 4.756 4.550 -0.000 0.000 0.287 449 Y C 2.061 177.963 175.900 0.005 0.000 1.128 449 Y CA 0.326 58.449 58.100 0.038 0.000 1.282 449 Y CB 0.319 38.813 38.460 0.057 0.000 1.027 449 Y HN -0.017 nan 8.280 nan 0.000 0.551 450 I N -2.948 117.617 120.570 -0.010 0.000 3.669 450 I HA -0.071 4.099 4.170 -0.000 0.000 0.255 450 I C 1.746 177.727 176.117 -0.226 0.000 1.144 450 I CA 0.228 61.396 61.300 -0.220 0.000 1.447 450 I CB -0.250 37.390 38.000 -0.600 0.000 1.622 450 I HN -0.284 nan 8.210 nan 0.000 0.435 451 V N 1.581 121.263 119.914 -0.386 0.000 2.287 451 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 451 V C 2.483 178.655 176.094 0.130 0.000 1.053 451 V CA 2.371 64.591 62.300 -0.134 0.000 1.027 451 V CB -1.054 30.681 31.823 -0.147 0.000 0.646 451 V HN 0.501 nan 8.190 nan 0.000 0.447 452 H N 1.151 120.246 119.070 0.041 0.000 2.326 452 H HA -0.078 4.478 4.556 -0.000 0.000 0.301 452 H C -0.014 175.378 175.328 0.107 0.000 1.081 452 H CA 2.116 58.219 56.048 0.093 0.000 1.334 452 H CB -1.028 28.761 29.762 0.045 0.000 1.385 452 H HN 0.319 nan 8.280 nan 0.000 0.504 453 P HA -0.138 nan 4.420 nan 0.000 0.218 453 P C 1.878 179.225 177.300 0.079 0.000 1.148 453 P CA 0.837 64.026 63.100 0.148 0.000 0.822 453 P CB -0.112 31.681 31.700 0.155 0.000 0.784 454 L N -1.738 119.540 121.223 0.091 0.000 2.007 454 L HA 0.007 4.347 4.340 -0.000 0.000 0.205 454 L C 2.035 178.885 176.870 -0.033 0.000 1.073 454 L CA 1.732 56.588 54.840 0.027 0.000 0.744 454 L CB -1.484 40.572 42.059 -0.005 0.000 0.898 454 L HN -0.072 nan 8.230 nan 0.000 0.435 455 W N 0.490 121.763 121.300 -0.045 0.000 2.392 455 W HA -0.144 4.516 4.660 -0.000 0.000 0.279 455 W C 2.620 179.113 176.519 -0.043 0.000 1.225 455 W CA 1.426 58.753 57.345 -0.031 0.000 1.233 455 W CB -0.047 29.357 29.460 -0.094 0.000 1.122 455 W HN 0.362 nan 8.180 nan 0.000 0.561 456 E N -0.473 119.742 120.200 0.024 0.000 2.106 456 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 456 E C 1.811 178.426 176.600 0.025 0.000 0.984 456 E CA 1.788 58.150 56.400 -0.063 0.000 0.806 456 E CB -0.125 29.452 29.700 -0.206 0.000 0.750 456 E HN 0.068 nan 8.360 nan 0.000 0.458 457 T N 0.756 115.333 114.554 0.039 0.000 2.857 457 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 457 T C 1.186 175.913 174.700 0.045 0.000 1.048 457 T CA 0.986 63.104 62.100 0.029 0.000 1.139 457 T CB -0.360 68.522 68.868 0.024 0.000 0.874 457 T HN 0.429 nan 8.240 nan 0.000 0.455 458 W N 2.213 123.458 121.300 -0.092 0.000 2.379 458 W HA -0.094 4.566 4.660 -0.000 0.000 0.307 458 W C 2.462 178.964 176.519 -0.029 0.000 1.200 458 W CA 1.224 58.507 57.345 -0.105 0.000 1.297 458 W CB -0.599 28.711 29.460 -0.249 0.000 1.140 458 W HN 0.286 nan 8.180 nan 0.000 0.507 459 A N 0.527 123.455 122.820 0.180 0.000 1.986 459 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 459 A C 1.853 179.391 177.584 -0.078 0.000 1.171 459 A CA 2.248 54.327 52.037 0.070 0.000 0.640 459 A CB -1.174 17.897 19.000 0.118 0.000 0.811 459 A HN 0.389 nan 8.150 nan 0.000 0.451 460 D N -0.332 120.023 120.400 -0.075 0.000 2.097 460 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 460 D C 1.894 178.096 176.300 -0.163 0.000 0.984 460 D CA 1.481 55.426 54.000 -0.092 0.000 0.826 460 D CB -0.241 40.523 40.800 -0.060 0.000 0.973 460 D HN 0.297 nan 8.370 nan 0.000 0.460 461 L N 0.869 121.942 121.223 -0.249 0.000 2.042 461 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 461 L C 1.926 178.574 176.870 -0.370 0.000 1.076 461 L CA 1.631 56.274 54.840 -0.328 0.000 0.749 461 L CB -0.321 41.461 42.059 -0.463 0.000 0.893 461 L HN 0.108 nan 8.230 nan 0.000 0.432 462 V N -2.671 116.966 119.914 -0.461 0.000 3.099 462 V HA 0.263 4.383 4.120 -0.000 0.000 0.356 462 V C 0.565 176.542 176.094 -0.196 0.000 1.364 462 V CA -0.689 61.399 62.300 -0.352 0.000 1.229 462 V CB -1.068 30.491 31.823 -0.440 0.000 1.227 462 V HN 0.391 nan 8.190 nan 0.000 0.493 463 Q N 3.081 122.787 119.800 -0.157 0.000 2.368 463 Q HA 0.071 4.411 4.340 -0.000 0.000 0.331 463 Q C -1.478 174.475 176.000 -0.079 0.000 1.086 463 Q CA 0.365 56.110 55.803 -0.096 0.000 1.031 463 Q CB 0.711 29.402 28.738 -0.079 0.000 1.125 463 Q HN 0.516 nan 8.270 nan 0.000 0.389 464 P HA 0.119 nan 4.420 nan 0.000 0.276 464 P C -0.604 176.671 177.300 -0.042 0.000 1.585 464 P CA -0.055 63.018 63.100 -0.046 0.000 1.162 464 P CB 0.616 32.295 31.700 -0.035 0.000 1.556 465 D N 2.008 122.379 120.400 -0.049 0.000 2.172 465 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 465 D C 1.571 177.852 176.300 -0.032 0.000 0.999 465 D CA 1.768 55.747 54.000 -0.035 0.000 0.856 465 D CB -0.397 40.386 40.800 -0.028 0.000 0.934 465 D HN 0.245 nan 8.370 nan 0.000 0.453 466 A N 0.086 122.903 122.820 -0.005 0.000 2.577 466 A HA 0.081 4.401 4.320 -0.000 0.000 0.280 466 A C 1.651 179.213 177.584 -0.038 0.000 1.331 466 A CA -0.221 51.814 52.037 -0.003 0.000 0.935 466 A CB 0.179 19.299 19.000 0.201 0.000 1.082 466 A HN -0.069 nan 8.150 nan 0.000 0.525 467 Q N 0.654 120.429 119.800 -0.041 0.000 2.046 467 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 467 Q C 0.841 176.808 176.000 -0.054 0.000 0.975 467 Q CA 1.721 57.503 55.803 -0.035 0.000 0.836 467 Q CB -0.168 28.556 28.738 -0.024 0.000 0.896 467 Q HN 0.648 nan 8.270 nan 0.000 0.428 468 D N 0.300 120.657 120.400 -0.071 0.000 2.182 468 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 468 D C 1.959 178.193 176.300 -0.111 0.000 0.986 468 D CA 0.663 54.621 54.000 -0.071 0.000 0.847 468 D CB -0.186 40.575 40.800 -0.065 0.000 0.942 468 D HN 0.271 nan 8.370 nan 0.000 0.467 469 I N 0.306 120.756 120.570 -0.201 0.000 2.179 469 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 469 I C 2.368 178.348 176.117 -0.229 0.000 1.088 469 I CA 0.704 61.815 61.300 -0.314 0.000 1.357 469 I CB -0.110 37.546 38.000 -0.572 0.000 1.051 469 I HN -0.005 nan 8.210 nan 0.000 0.409 470 L N 0.220 121.358 121.223 -0.141 0.000 2.083 470 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 470 L C 2.159 179.016 176.870 -0.020 0.000 1.083 470 L CA 1.217 56.015 54.840 -0.069 0.000 0.752 470 L CB -0.692 41.357 42.059 -0.017 0.000 0.899 470 L HN 0.286 nan 8.230 nan 0.000 0.433 471 D N -0.625 119.762 120.400 -0.021 0.000 2.117 471 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 471 D C 2.153 178.457 176.300 0.006 0.000 0.987 471 D CA 1.653 55.656 54.000 0.005 0.000 0.829 471 D CB -0.246 40.554 40.800 0.001 0.000 0.961 471 D HN 0.246 nan 8.370 nan 0.000 0.460 472 T N 1.424 115.965 114.554 -0.020 0.000 2.746 472 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 472 T C 1.922 176.614 174.700 -0.013 0.000 1.039 472 T CA 0.517 62.611 62.100 -0.010 0.000 1.142 472 T CB -0.340 68.520 68.868 -0.014 0.000 0.866 472 T HN 0.034 nan 8.240 nan 0.000 0.444 473 L N 1.595 122.784 121.223 -0.057 0.000 2.042 473 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 473 L C 2.177 179.080 176.870 0.055 0.000 1.076 473 L CA 1.815 56.623 54.840 -0.052 0.000 0.749 473 L CB -0.676 41.327 42.059 -0.093 0.000 0.893 473 L HN 0.286 nan 8.230 nan 0.000 0.432 474 E N -0.743 119.504 120.200 0.078 0.000 2.072 474 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 474 E C 1.769 178.435 176.600 0.110 0.000 0.985 474 E CA 1.168 57.631 56.400 0.104 0.000 0.801 474 E CB -0.174 29.583 29.700 0.095 0.000 0.750 474 E HN 0.555 nan 8.360 nan 0.000 0.452 475 D N 0.761 121.218 120.400 0.096 0.000 2.117 475 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 475 D C 1.652 178.061 176.300 0.182 0.000 0.987 475 D CA 0.779 54.849 54.000 0.117 0.000 0.829 475 D CB -0.334 40.516 40.800 0.084 0.000 0.961 475 D HN 0.077 nan 8.370 nan 0.000 0.460 476 N N 0.797 119.607 118.700 0.182 0.000 2.120 476 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 476 N C 1.774 177.552 175.510 0.446 0.000 1.024 476 N CA 0.461 53.699 53.050 0.313 0.000 0.852 476 N CB -0.244 38.407 38.487 0.272 0.000 1.003 476 N HN 0.138 nan 8.380 nan 0.000 0.424 477 R N 1.465 122.160 120.500 0.325 0.000 2.083 477 R HA -0.025 4.315 4.340 -0.000 0.000 0.237 477 R C 1.109 177.586 176.300 0.295 0.000 1.137 477 R CA 1.198 57.493 56.100 0.325 0.000 0.951 477 R CB -0.454 29.968 30.300 0.202 0.000 0.851 477 R HN 0.251 nan 8.270 nan 0.000 0.434 478 N N -0.207 118.627 118.700 0.224 0.000 2.244 478 N HA -0.183 4.557 4.740 -0.000 0.000 0.183 478 N C 1.412 177.027 175.510 0.175 0.000 1.016 478 N CA 1.052 54.203 53.050 0.168 0.000 0.866 478 N CB -0.551 38.011 38.487 0.126 0.000 0.980 478 N HN 0.318 nan 8.380 nan 0.000 0.430 479 W N 0.851 122.177 121.300 0.044 0.000 2.363 479 W HA -0.136 4.524 4.660 -0.000 0.000 0.296 479 W C 1.538 177.989 176.519 -0.114 0.000 1.212 479 W CA 1.138 58.443 57.345 -0.066 0.000 1.260 479 W CB -0.374 28.998 29.460 -0.147 0.000 1.131 479 W HN 0.030 nan 8.180 nan 0.000 0.530 480 Y N -0.184 120.261 120.300 0.242 0.000 2.365 480 Y HA -0.132 4.418 4.550 -0.000 0.000 0.293 480 Y C 2.513 178.414 175.900 0.002 0.000 1.119 480 Y CA 1.741 59.896 58.100 0.092 0.000 1.203 480 Y CB -1.122 37.470 38.460 0.221 0.000 1.026 480 Y HN -0.009 nan 8.280 nan 0.000 0.549 481 Q N 0.184 120.093 119.800 0.181 0.000 2.135 481 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 481 Q C 2.070 178.078 176.000 0.013 0.000 0.981 481 Q CA 2.174 58.038 55.803 0.102 0.000 0.856 481 Q CB -0.411 28.385 28.738 0.097 0.000 0.902 481 Q HN 0.245 nan 8.270 nan 0.000 0.425 482 S N -0.343 115.319 115.700 -0.065 0.000 2.469 482 S HA -0.062 4.408 4.470 -0.000 0.000 0.238 482 S C 1.415 175.929 174.600 -0.143 0.000 0.998 482 S CA 1.231 59.355 58.200 -0.126 0.000 0.957 482 S CB -0.170 62.898 63.200 -0.221 0.000 0.764 482 S HN 0.471 nan 8.310 nan 0.000 0.514 483 M N 0.440 119.958 119.600 -0.136 0.000 2.495 483 M HA 0.245 4.725 4.480 -0.000 0.000 0.237 483 M C -0.233 176.053 176.300 -0.024 0.000 1.131 483 M CA 0.455 55.692 55.300 -0.105 0.000 1.032 483 M CB 0.005 32.539 32.600 -0.109 0.000 1.513 483 M HN 0.122 nan 8.290 nan 0.000 0.488 484 I N 3.461 124.031 120.570 0.001 0.000 2.291 484 I HA 0.171 4.341 4.170 -0.000 0.000 0.292 484 I C -1.458 174.663 176.117 0.007 0.000 1.064 484 I CA -1.768 59.545 61.300 0.021 0.000 1.269 484 I CB 0.286 38.312 38.000 0.043 0.000 1.418 484 I HN 0.029 nan 8.210 nan 0.000 0.485 485 P HA -0.096 nan 4.420 nan 0.000 0.296 485 P C -0.212 177.092 177.300 0.006 0.000 1.295 485 P CA -0.444 62.656 63.100 0.000 0.000 0.754 485 P CB 0.305 32.006 31.700 0.001 0.000 1.311 486 Q N -0.227 119.575 119.800 0.004 0.000 2.810 486 Q HA -0.128 4.212 4.340 -0.000 0.000 0.213 486 Q C -1.073 174.933 176.000 0.010 0.000 1.337 486 Q CA 0.779 56.585 55.803 0.006 0.000 0.734 486 Q CB -1.262 27.480 28.738 0.007 0.000 0.854 486 Q HN 0.553 nan 8.270 nan 0.000 0.368 487 A N 5.353 128.179 122.820 0.010 0.000 2.539 487 A HA 0.787 5.107 4.320 -0.000 0.000 0.296 487 A C -2.118 175.473 177.584 0.011 0.000 1.073 487 A CA -1.178 50.867 52.037 0.013 0.000 0.700 487 A CB 0.614 19.624 19.000 0.017 0.000 1.296 487 A HN 0.651 nan 8.150 nan 0.000 0.405 488 P HA 0.000 nan 4.420 nan 0.000 0.216 488 P CA 0.000 63.106 63.100 0.011 0.000 0.800 488 P CB 0.000 31.708 31.700 0.013 0.000 0.726