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 3gr0_1_A DATA FIRST_RESID 177 DATA SEQUENCE LGQEKERFQV LPGRDKMLYV AAQNERDTLW ARQVLARGDY DKNARVINEN DATA SEQUENCE EENKRISIWL DTYYPQLAYY RIHFDEPRKP VFWLSRQRNT MSKKELEVLS DATA SEQUENCE QKLRALMPYA DSVNITLMDD VTAAGQAEAG LKQQALPYSR RNHKGGVTFV DATA SEQUENCE IQGALDDVEI LRARQFVDSY YRTWGGRYVQ FAIELK 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 177 L HA 0.000 nan 4.340 nan 0.000 0.249 177 L C 0.000 176.918 176.870 0.080 0.000 1.165 177 L CA 0.000 54.879 54.840 0.065 0.000 0.813 177 L CB 0.000 42.119 42.059 0.100 0.000 0.961 178 G N 1.940 110.776 108.800 0.059 0.000 2.583 178 G HA2 -0.435 3.523 3.960 -0.004 0.000 0.292 178 G HA3 -0.435 3.523 3.960 -0.004 0.000 0.292 178 G C 0.549 175.485 174.900 0.059 0.000 1.203 178 G CA 0.831 45.963 45.100 0.054 0.000 0.987 178 G HN 0.529 nan 8.290 nan 0.000 0.554 179 Q N 0.215 120.049 119.800 0.057 0.000 2.541 179 Q HA 0.294 4.632 4.340 -0.004 0.000 0.215 179 Q C 1.592 177.631 176.000 0.065 0.000 0.977 179 Q CA 1.792 57.623 55.803 0.046 0.000 0.934 179 Q CB 0.176 28.931 28.738 0.029 0.000 0.988 179 Q HN 0.514 nan 8.270 nan 0.000 0.521 180 E N 0.539 120.811 120.200 0.120 0.000 2.526 180 E HA 0.083 4.431 4.350 -0.004 0.000 0.208 180 E C 1.024 177.768 176.600 0.239 0.000 0.997 180 E CA 0.016 56.551 56.400 0.225 0.000 0.961 180 E CB 0.403 30.295 29.700 0.321 0.000 1.030 180 E HN 0.260 nan 8.360 nan 0.000 0.483 181 K N 0.359 120.840 120.400 0.134 0.000 2.280 181 K HA -0.122 4.195 4.320 -0.004 0.000 0.202 181 K C 1.451 178.096 176.600 0.074 0.000 1.047 181 K CA 1.106 57.457 56.287 0.106 0.000 0.942 181 K CB 0.179 32.717 32.500 0.064 0.000 0.739 181 K HN -0.091 nan 8.250 nan 0.000 0.457 182 E N -0.546 119.678 120.200 0.040 0.000 2.400 182 E HA 0.077 4.425 4.350 -0.004 0.000 0.195 182 E C 1.146 177.700 176.600 -0.077 0.000 1.012 182 E CA 0.399 56.792 56.400 -0.012 0.000 0.875 182 E CB 0.352 30.038 29.700 -0.023 0.000 0.859 182 E HN 0.174 nan 8.360 nan 0.000 0.498 183 R N -0.904 119.521 120.500 -0.125 0.000 2.206 183 R HA 0.201 4.539 4.340 -0.004 0.000 0.198 183 R C -0.109 175.810 176.300 -0.635 0.000 0.986 183 R CA 0.355 56.190 56.100 -0.441 0.000 1.029 183 R CB 0.494 30.400 30.300 -0.658 0.000 0.966 183 R HN 0.053 nan 8.270 nan 0.000 0.487 184 F N 0.219 120.182 119.950 0.022 0.000 2.603 184 F HA 0.443 4.968 4.527 -0.003 0.000 0.317 184 F C -0.035 175.773 175.800 0.014 0.000 1.066 184 F CA -0.954 57.061 58.000 0.026 0.000 0.941 184 F CB 1.951 40.987 39.000 0.061 0.000 1.291 184 F HN -0.352 nan 8.300 nan 0.000 0.472 185 Q N 1.182 121.106 119.800 0.207 0.000 2.323 185 Q HA 0.595 4.933 4.340 -0.004 0.000 0.271 185 Q C -1.635 174.422 176.000 0.096 0.000 1.048 185 Q CA -0.885 54.986 55.803 0.114 0.000 0.792 185 Q CB 3.191 31.967 28.738 0.064 0.000 1.280 185 Q HN 0.458 nan 8.270 nan 0.000 0.441 186 V N 4.694 124.650 119.914 0.069 0.000 2.370 186 V HA 0.458 4.576 4.120 -0.004 0.000 0.279 186 V C -0.359 175.770 176.094 0.059 0.000 1.029 186 V CA -0.453 61.875 62.300 0.046 0.000 0.870 186 V CB 0.810 32.640 31.823 0.011 0.000 0.984 186 V HN 0.578 nan 8.190 nan 0.000 0.451 187 L N 7.207 128.484 121.223 0.091 0.000 2.365 187 L HA 0.613 4.951 4.340 -0.004 0.000 0.273 187 L C -2.478 174.499 176.870 0.177 0.000 1.000 187 L CA -1.946 52.969 54.840 0.124 0.000 0.819 187 L CB 2.653 44.795 42.059 0.140 0.000 1.284 187 L HN 0.388 nan 8.230 nan 0.000 0.418 188 P HA 0.206 nan 4.420 nan 0.000 0.278 188 P C -0.422 177.010 177.300 0.221 0.000 1.238 188 P CA -0.147 63.042 63.100 0.149 0.000 0.794 188 P CB 1.388 33.136 31.700 0.081 0.000 0.955 189 G N 1.733 110.698 108.800 0.275 0.000 2.400 189 G HA2 0.253 4.211 3.960 -0.004 0.000 0.333 189 G HA3 0.253 4.211 3.960 -0.004 0.000 0.333 189 G C 0.787 175.767 174.900 0.133 0.000 1.143 189 G CA -0.729 44.543 45.100 0.286 0.000 0.914 189 G HN 0.333 nan 8.290 nan 0.000 0.480 190 R N -0.026 120.510 120.500 0.060 0.000 2.200 190 R HA -0.102 4.236 4.340 -0.004 0.000 0.234 190 R C 1.257 177.579 176.300 0.036 0.000 1.127 190 R CA 1.560 57.673 56.100 0.021 0.000 0.989 190 R CB 0.204 30.488 30.300 -0.028 0.000 0.869 190 R HN 0.691 nan 8.270 nan 0.000 0.459 191 D N -0.515 119.931 120.400 0.077 0.000 2.328 191 D HA -0.033 4.604 4.640 -0.004 0.000 0.226 191 D C 0.241 176.577 176.300 0.059 0.000 1.066 191 D CA 0.007 54.049 54.000 0.069 0.000 0.861 191 D CB 0.317 41.178 40.800 0.102 0.000 0.912 191 D HN -0.160 nan 8.370 nan 0.000 0.521 192 K N -1.199 119.238 120.400 0.061 0.000 3.547 192 K HA -0.180 4.138 4.320 -0.004 0.000 0.309 192 K C 0.221 176.830 176.600 0.016 0.000 1.324 192 K CA 0.702 57.010 56.287 0.034 0.000 0.988 192 K CB -2.233 30.275 32.500 0.013 0.000 1.261 192 K HN 0.411 nan 8.250 nan 0.000 0.444 193 M N 0.484 120.100 119.600 0.027 0.000 2.283 193 M HA 0.339 4.817 4.480 -0.004 0.000 0.314 193 M C 0.521 176.751 176.300 -0.116 0.000 1.153 193 M CA -0.495 54.746 55.300 -0.098 0.000 1.084 193 M CB 0.593 33.066 32.600 -0.213 0.000 1.468 193 M HN -0.040 nan 8.290 nan 0.000 0.474 194 L N 1.112 122.187 121.223 -0.248 0.000 2.325 194 L HA 0.436 4.773 4.340 -0.004 0.000 0.278 194 L C -1.390 175.253 176.870 -0.379 0.000 1.023 194 L CA -0.522 54.217 54.840 -0.167 0.000 0.811 194 L CB 0.948 42.928 42.059 -0.133 0.000 1.249 194 L HN 0.454 nan 8.230 nan 0.000 0.431 195 Y N 1.803 122.089 120.300 -0.022 0.000 2.341 195 Y HA 0.482 5.030 4.550 -0.004 0.000 0.338 195 Y C -0.121 175.729 175.900 -0.082 0.000 0.965 195 Y CA -0.721 57.340 58.100 -0.064 0.000 1.108 195 Y CB 2.108 40.516 38.460 -0.087 0.000 1.180 195 Y HN 0.235 nan 8.280 nan 0.000 0.458 196 V N 4.444 124.367 119.914 0.014 0.000 2.333 196 V HA 0.792 4.910 4.120 -0.004 0.000 0.274 196 V C -0.340 175.788 176.094 0.056 0.000 1.028 196 V CA -0.558 61.760 62.300 0.029 0.000 0.851 196 V CB 0.323 32.125 31.823 -0.035 0.000 1.000 196 V HN 0.849 nan 8.190 nan 0.000 0.456 197 A N 6.453 129.306 122.820 0.054 0.000 2.309 197 A HA 0.876 5.193 4.320 -0.004 0.000 0.290 197 A C 0.333 177.970 177.584 0.088 0.000 1.206 197 A CA 0.223 52.249 52.037 -0.018 0.000 0.850 197 A CB 0.666 19.616 19.000 -0.083 0.000 1.118 197 A HN 1.705 nan 8.150 nan 0.000 0.523 198 A N 1.853 124.699 122.820 0.044 0.000 2.350 198 A HA 0.647 4.964 4.320 -0.004 0.000 0.318 198 A C 0.427 177.948 177.584 -0.105 0.000 1.132 198 A CA -0.532 51.508 52.037 0.005 0.000 0.811 198 A CB 1.008 20.116 19.000 0.181 0.000 1.313 198 A HN 0.825 nan 8.150 nan 0.000 0.454 199 Q N -0.528 119.169 119.800 -0.172 0.000 2.378 199 Q HA 0.103 4.441 4.340 -0.004 0.000 0.216 199 Q C -0.402 175.543 176.000 -0.093 0.000 0.892 199 Q CA 0.695 56.416 55.803 -0.137 0.000 0.931 199 Q CB 0.256 28.890 28.738 -0.174 0.000 1.086 199 Q HN 0.868 nan 8.270 nan 0.000 0.528 200 N N -2.199 116.455 118.700 -0.076 0.000 3.277 200 N HA 0.063 4.801 4.740 -0.004 0.000 0.278 200 N C -0.109 175.401 175.510 -0.000 0.000 1.544 200 N CA -0.543 52.485 53.050 -0.037 0.000 0.869 200 N CB 0.382 38.845 38.487 -0.041 0.000 1.584 200 N HN -0.335 nan 8.380 nan 0.000 0.564 201 E N -0.054 120.153 120.200 0.013 0.000 2.112 201 E HA -0.071 4.277 4.350 -0.004 0.000 0.190 201 E C 1.515 178.154 176.600 0.065 0.000 0.979 201 E CA 0.714 57.135 56.400 0.035 0.000 0.814 201 E CB -0.090 29.626 29.700 0.028 0.000 0.762 201 E HN 0.677 nan 8.360 nan 0.000 0.460 202 R N 1.293 121.826 120.500 0.056 0.000 2.073 202 R HA -0.156 4.182 4.340 -0.004 0.000 0.234 202 R C 1.436 177.831 176.300 0.158 0.000 1.134 202 R CA 1.836 57.985 56.100 0.082 0.000 0.952 202 R CB -0.026 30.295 30.300 0.036 0.000 0.850 202 R HN -0.056 nan 8.270 nan 0.000 0.433 203 D N -0.349 120.135 120.400 0.140 0.000 2.144 203 D HA -0.105 4.533 4.640 -0.004 0.000 0.199 203 D C 1.712 178.286 176.300 0.458 0.000 0.984 203 D CA 1.689 55.874 54.000 0.309 0.000 0.834 203 D CB -0.295 40.523 40.800 0.031 0.000 0.955 203 D HN 0.282 nan 8.370 nan 0.000 0.465 204 T N 0.688 115.397 114.554 0.257 0.000 2.737 204 T HA -0.093 4.255 4.350 -0.004 0.000 0.265 204 T C 1.879 176.674 174.700 0.158 0.000 1.038 204 T CA 0.513 62.732 62.100 0.198 0.000 1.144 204 T CB -0.168 68.758 68.868 0.097 0.000 0.866 204 T HN 0.003 nan 8.240 nan 0.000 0.434 205 L N -0.289 121.025 121.223 0.152 0.000 1.994 205 L HA 0.008 4.345 4.340 -0.004 0.000 0.208 205 L C 2.131 179.087 176.870 0.142 0.000 1.071 205 L CA 1.489 56.400 54.840 0.118 0.000 0.745 205 L CB -1.098 41.028 42.059 0.112 0.000 0.892 205 L HN 0.442 nan 8.230 nan 0.000 0.431 206 W N 0.344 121.674 121.300 0.051 0.000 2.338 206 W HA -0.248 4.410 4.660 -0.003 0.000 0.304 206 W C 2.442 178.962 176.519 0.001 0.000 1.212 206 W CA 2.270 59.640 57.345 0.041 0.000 1.264 206 W CB -0.237 29.272 29.460 0.082 0.000 1.142 206 W HN 0.149 nan 8.180 nan 0.000 0.512 207 A N 0.592 123.445 122.820 0.055 0.000 1.933 207 A HA -0.161 4.156 4.320 -0.004 0.000 0.218 207 A C 2.021 179.431 177.584 -0.289 0.000 1.175 207 A CA 1.708 53.568 52.037 -0.294 0.000 0.628 207 A CB -0.730 18.197 19.000 -0.122 0.000 0.814 207 A HN 0.409 nan 8.150 nan 0.000 0.444 208 R N -1.127 119.290 120.500 -0.138 0.000 2.115 208 R HA -0.137 4.201 4.340 -0.004 0.000 0.230 208 R C 2.415 178.613 176.300 -0.170 0.000 1.111 208 R CA 1.579 57.605 56.100 -0.122 0.000 0.976 208 R CB -0.230 30.037 30.300 -0.054 0.000 0.870 208 R HN 0.612 nan 8.270 nan 0.000 0.445 209 Q N 0.136 119.809 119.800 -0.212 0.000 2.046 209 Q HA -0.099 4.239 4.340 -0.004 0.000 0.200 209 Q C 2.112 177.930 176.000 -0.302 0.000 0.975 209 Q CA 1.329 56.999 55.803 -0.222 0.000 0.836 209 Q CB 0.037 28.655 28.738 -0.200 0.000 0.896 209 Q HN 0.086 nan 8.270 nan 0.000 0.428 210 V N 0.265 119.888 119.914 -0.484 0.000 2.287 210 V HA -0.285 3.833 4.120 -0.004 0.000 0.248 210 V C 2.016 177.935 176.094 -0.291 0.000 1.053 210 V CA 1.455 63.473 62.300 -0.469 0.000 1.027 210 V CB -0.531 30.850 31.823 -0.738 0.000 0.646 210 V HN 0.314 nan 8.190 nan 0.000 0.447 211 L N 0.490 121.570 121.223 -0.239 0.000 1.989 211 L HA -0.124 4.214 4.340 -0.004 0.000 0.211 211 L C 2.543 179.297 176.870 -0.193 0.000 1.071 211 L CA 2.397 57.159 54.840 -0.130 0.000 0.749 211 L CB -1.389 40.619 42.059 -0.084 0.000 0.890 211 L HN 0.313 nan 8.230 nan 0.000 0.431 212 A N -1.489 121.227 122.820 -0.173 0.000 2.234 212 A HA -0.200 4.118 4.320 -0.004 0.000 0.216 212 A C 2.466 179.942 177.584 -0.181 0.000 1.167 212 A CA 1.512 53.455 52.037 -0.157 0.000 0.698 212 A CB -0.568 18.360 19.000 -0.119 0.000 0.779 212 A HN 0.390 nan 8.150 nan 0.000 0.475 213 R N -1.373 118.995 120.500 -0.220 0.000 2.103 213 R HA 0.065 4.403 4.340 -0.004 0.000 0.212 213 R C 2.007 178.139 176.300 -0.279 0.000 1.107 213 R CA 0.898 56.871 56.100 -0.211 0.000 1.025 213 R CB -0.210 29.975 30.300 -0.191 0.000 0.929 213 R HN 0.403 nan 8.270 nan 0.000 0.456 214 G N -0.354 108.193 108.800 -0.422 0.000 3.088 214 G HA2 -0.030 3.928 3.960 -0.004 0.000 0.212 214 G HA3 -0.030 3.928 3.960 -0.004 0.000 0.212 214 G C -0.637 173.672 174.900 -0.986 0.000 1.173 214 G CA 0.305 44.984 45.100 -0.702 0.000 0.779 214 G HN 0.463 nan 8.290 nan 0.000 0.540 215 D N -1.891 118.144 120.400 -0.609 0.000 2.699 215 D HA -0.184 4.454 4.640 -0.004 0.000 0.239 215 D C 0.254 176.342 176.300 -0.353 0.000 1.136 215 D CA 0.617 54.379 54.000 -0.397 0.000 0.668 215 D CB -1.576 39.070 40.800 -0.257 0.000 1.060 215 D HN 0.692 nan 8.370 nan 0.000 0.429 216 Y N -1.132 119.110 120.300 -0.097 0.000 2.458 216 Y HA 0.126 4.674 4.550 -0.004 0.000 0.256 216 Y C 1.799 177.635 175.900 -0.108 0.000 1.159 216 Y CA -0.772 57.267 58.100 -0.102 0.000 1.261 216 Y CB 0.393 38.782 38.460 -0.117 0.000 1.119 216 Y HN 0.013 nan 8.280 nan 0.000 0.524 217 D N 1.094 121.489 120.400 -0.008 0.000 2.239 217 D HA -0.166 4.472 4.640 -0.004 0.000 0.202 217 D C 1.499 177.779 176.300 -0.034 0.000 0.993 217 D CA 1.462 55.440 54.000 -0.037 0.000 0.874 217 D CB 0.132 40.899 40.800 -0.055 0.000 0.922 217 D HN 0.250 nan 8.370 nan 0.000 0.464 218 K N -0.235 120.153 120.400 -0.020 0.000 2.379 218 K HA 0.118 4.436 4.320 -0.004 0.000 0.194 218 K C 0.897 177.480 176.600 -0.030 0.000 1.031 218 K CA 0.248 56.522 56.287 -0.022 0.000 1.037 218 K CB 0.388 32.880 32.500 -0.014 0.000 0.824 218 K HN 0.053 nan 8.250 nan 0.000 0.516 219 N N -0.919 117.765 118.700 -0.028 0.000 2.239 219 N HA 0.223 4.961 4.740 -0.004 0.000 0.208 219 N C -0.797 174.637 175.510 -0.127 0.000 1.200 219 N CA 0.087 53.104 53.050 -0.055 0.000 0.895 219 N CB 1.367 39.844 38.487 -0.018 0.000 1.085 219 N HN 0.024 nan 8.380 nan 0.000 0.500 220 A N 0.397 123.139 122.820 -0.131 0.000 2.475 220 A HA 0.790 5.107 4.320 -0.004 0.000 0.301 220 A C -0.916 176.532 177.584 -0.226 0.000 1.059 220 A CA -0.573 51.333 52.037 -0.219 0.000 0.710 220 A CB 1.565 20.468 19.000 -0.162 0.000 1.288 220 A HN 0.047 nan 8.150 nan 0.000 0.408 221 R N 0.206 120.504 120.500 -0.337 0.000 2.750 221 R HA 0.648 4.985 4.340 -0.004 0.000 0.281 221 R C -1.444 174.787 176.300 -0.114 0.000 0.972 221 R CA -0.743 55.230 56.100 -0.212 0.000 0.912 221 R CB 2.447 32.613 30.300 -0.223 0.000 1.187 221 R HN 0.482 nan 8.270 nan 0.000 0.464 222 V N 4.453 124.340 119.914 -0.045 0.000 2.427 222 V HA 0.484 4.602 4.120 -0.004 0.000 0.286 222 V C 0.188 176.280 176.094 -0.003 0.000 1.034 222 V CA -0.675 61.618 62.300 -0.011 0.000 0.893 222 V CB 1.271 33.096 31.823 0.004 0.000 0.982 222 V HN 0.622 nan 8.190 nan 0.000 0.452 223 I N 2.443 122.989 120.570 -0.041 0.000 2.740 223 I HA 0.885 5.053 4.170 -0.004 0.000 0.303 223 I C -0.677 175.336 176.117 -0.174 0.000 1.044 223 I CA -0.703 60.515 61.300 -0.137 0.000 1.064 223 I CB 2.426 40.238 38.000 -0.314 0.000 1.249 223 I HN 0.741 nan 8.210 nan 0.000 0.433 224 N N 1.131 119.700 118.700 -0.219 0.000 2.494 224 N HA 0.235 4.973 4.740 -0.004 0.000 0.270 224 N C 0.006 175.307 175.510 -0.349 0.000 1.285 224 N CA -0.894 52.015 53.050 -0.235 0.000 0.812 224 N CB 1.582 40.004 38.487 -0.109 0.000 1.557 224 N HN 0.790 nan 8.380 nan 0.000 0.487 225 E N 0.549 120.546 120.200 -0.339 0.000 2.058 225 E HA -0.251 4.097 4.350 -0.004 0.000 0.194 225 E C 0.765 177.306 176.600 -0.098 0.000 0.997 225 E CA 1.693 57.920 56.400 -0.289 0.000 0.801 225 E CB -0.149 29.533 29.700 -0.030 0.000 0.746 225 E HN 0.657 nan 8.360 nan 0.000 0.450 226 N N -0.246 118.418 118.700 -0.061 0.000 2.058 226 N HA -0.171 4.567 4.740 -0.004 0.000 0.191 226 N C 1.817 177.325 175.510 -0.003 0.000 1.037 226 N CA 1.211 54.254 53.050 -0.011 0.000 0.848 226 N CB -0.047 38.438 38.487 -0.003 0.000 1.021 226 N HN 0.235 nan 8.380 nan 0.000 0.422 227 E N 0.710 120.892 120.200 -0.029 0.000 2.077 227 E HA -0.153 4.195 4.350 -0.004 0.000 0.193 227 E C 1.691 178.289 176.600 -0.003 0.000 0.989 227 E CA 0.779 57.172 56.400 -0.011 0.000 0.800 227 E CB 0.089 29.776 29.700 -0.022 0.000 0.746 227 E HN 0.310 nan 8.360 nan 0.000 0.452 228 E N 0.695 120.863 120.200 -0.054 0.000 2.106 228 E HA -0.111 4.237 4.350 -0.004 0.000 0.192 228 E C 1.788 178.448 176.600 0.100 0.000 0.984 228 E CA 0.449 56.849 56.400 -0.002 0.000 0.806 228 E CB -0.243 29.382 29.700 -0.126 0.000 0.750 228 E HN 0.261 nan 8.360 nan 0.000 0.458 229 N N 1.084 119.857 118.700 0.121 0.000 2.120 229 N HA -0.139 4.599 4.740 -0.004 0.000 0.188 229 N C 1.687 177.275 175.510 0.130 0.000 1.024 229 N CA 1.014 54.151 53.050 0.146 0.000 0.852 229 N CB -0.032 38.537 38.487 0.137 0.000 1.003 229 N HN 0.212 nan 8.380 nan 0.000 0.424 230 K N 0.852 121.311 120.400 0.098 0.000 2.057 230 K HA -0.109 4.209 4.320 -0.004 0.000 0.207 230 K C 2.180 178.846 176.600 0.110 0.000 1.049 230 K CA 0.827 57.173 56.287 0.100 0.000 0.931 230 K CB -0.102 32.440 32.500 0.071 0.000 0.714 230 K HN 0.124 nan 8.250 nan 0.000 0.440 231 R N 1.127 121.683 120.500 0.093 0.000 2.081 231 R HA -0.093 4.245 4.340 -0.004 0.000 0.235 231 R C 2.160 178.535 176.300 0.124 0.000 1.131 231 R CA 1.339 57.498 56.100 0.097 0.000 0.960 231 R CB -0.175 30.167 30.300 0.070 0.000 0.856 231 R HN 0.109 nan 8.270 nan 0.000 0.436 232 I N 0.403 121.028 120.570 0.092 0.000 2.353 232 I HA -0.200 3.968 4.170 -0.004 0.000 0.248 232 I C 2.269 178.491 176.117 0.176 0.000 1.119 232 I CA 0.957 62.300 61.300 0.072 0.000 1.417 232 I CB -0.069 37.877 38.000 -0.090 0.000 1.078 232 I HN 0.132 nan 8.210 nan 0.000 0.421 233 S N 0.796 116.611 115.700 0.193 0.000 2.365 233 S HA -0.169 4.299 4.470 -0.004 0.000 0.225 233 S C 2.043 176.796 174.600 0.255 0.000 1.039 233 S CA 1.245 59.614 58.200 0.282 0.000 1.033 233 S CB -0.260 63.124 63.200 0.307 0.000 0.887 233 S HN 0.274 nan 8.310 nan 0.000 0.447 234 I N -0.058 120.641 120.570 0.214 0.000 2.151 234 I HA -0.207 3.960 4.170 -0.004 0.000 0.243 234 I C 2.102 178.362 176.117 0.239 0.000 1.080 234 I CA 1.250 62.664 61.300 0.189 0.000 1.339 234 I CB -1.448 36.651 38.000 0.165 0.000 1.039 234 I HN 0.496 nan 8.210 nan 0.000 0.409 235 W N 1.714 123.087 121.300 0.121 0.000 2.381 235 W HA -0.152 4.505 4.660 -0.004 0.000 0.301 235 W C 2.445 179.120 176.519 0.259 0.000 1.205 235 W CA 1.261 58.724 57.345 0.197 0.000 1.285 235 W CB -0.340 29.202 29.460 0.137 0.000 1.133 235 W HN -0.014 nan 8.180 nan 0.000 0.521 236 L N 0.330 121.779 121.223 0.378 0.000 2.093 236 L HA -0.222 4.116 4.340 -0.004 0.000 0.208 236 L C 2.169 179.123 176.870 0.139 0.000 1.085 236 L CA 1.463 56.456 54.840 0.255 0.000 0.755 236 L CB -0.944 41.262 42.059 0.246 0.000 0.904 236 L HN -0.114 nan 8.230 nan 0.000 0.435 237 D N -0.517 119.961 120.400 0.130 0.000 2.158 237 D HA -0.216 4.422 4.640 -0.004 0.000 0.197 237 D C 2.258 178.514 176.300 -0.074 0.000 0.995 237 D CA 2.126 56.161 54.000 0.058 0.000 0.846 237 D CB -0.157 40.677 40.800 0.057 0.000 0.941 237 D HN 0.390 nan 8.370 nan 0.000 0.456 238 T N -2.509 111.922 114.554 -0.205 0.000 3.031 238 T HA -0.050 4.298 4.350 -0.004 0.000 0.254 238 T C 1.884 176.182 174.700 -0.670 0.000 1.060 238 T CA 0.357 62.189 62.100 -0.447 0.000 1.135 238 T CB -0.285 68.255 68.868 -0.548 0.000 0.896 238 T HN 0.124 nan 8.240 nan 0.000 0.472 239 Y N -0.639 119.372 120.300 -0.481 0.000 2.479 239 Y HA 0.388 4.935 4.550 -0.004 0.000 0.283 239 Y C 0.445 176.031 175.900 -0.523 0.000 1.109 239 Y CA -0.070 57.667 58.100 -0.606 0.000 1.239 239 Y CB 0.500 38.285 38.460 -1.126 0.000 1.108 239 Y HN 0.223 nan 8.280 nan 0.000 0.548 240 Y N 0.546 120.781 120.300 -0.109 0.000 2.473 240 Y HA 0.278 4.826 4.550 -0.004 0.000 0.345 240 Y C -1.869 174.057 175.900 0.043 0.000 0.932 240 Y CA -2.403 55.703 58.100 0.009 0.000 1.124 240 Y CB 0.543 39.053 38.460 0.084 0.000 1.162 240 Y HN -0.029 nan 8.280 nan 0.000 0.629 241 P HA -0.174 nan 4.420 nan 0.000 0.220 241 P C 0.660 178.021 177.300 0.101 0.000 1.148 241 P CA 1.446 64.584 63.100 0.063 0.000 0.803 241 P CB 0.550 32.239 31.700 -0.019 0.000 0.782 242 Q N -0.692 119.171 119.800 0.104 0.000 2.246 242 Q HA 0.149 4.487 4.340 -0.004 0.000 0.202 242 Q C 0.528 176.614 176.000 0.143 0.000 0.883 242 Q CA -0.519 55.342 55.803 0.097 0.000 0.952 242 Q CB -0.152 28.623 28.738 0.063 0.000 1.078 242 Q HN 0.254 nan 8.270 nan 0.000 0.493 243 L N 1.577 122.940 121.223 0.233 0.000 2.410 243 L HA 0.211 4.549 4.340 -0.004 0.000 0.273 243 L C -0.324 176.707 176.870 0.269 0.000 1.144 243 L CA -0.015 55.000 54.840 0.292 0.000 0.863 243 L CB 0.695 42.989 42.059 0.392 0.000 1.140 243 L HN 0.045 nan 8.230 nan 0.000 0.463 244 A N 6.631 129.538 122.820 0.144 0.000 2.366 244 A HA 0.552 4.869 4.320 -0.004 0.000 0.322 244 A C -1.028 176.540 177.584 -0.026 0.000 1.397 244 A CA -0.342 51.693 52.037 -0.004 0.000 0.984 244 A CB -0.493 18.464 19.000 -0.071 0.000 1.149 244 A HN 0.790 nan 8.150 nan 0.000 0.540 245 Y N -0.004 120.171 120.300 -0.207 0.000 2.677 245 Y HA 0.733 5.281 4.550 -0.003 0.000 0.334 245 Y C -0.437 175.315 175.900 -0.247 0.000 1.154 245 Y CA -1.153 56.793 58.100 -0.257 0.000 1.070 245 Y CB 0.720 39.047 38.460 -0.223 0.000 1.294 245 Y HN 0.306 nan 8.280 nan 0.000 0.475 246 Y N 0.599 121.055 120.300 0.259 0.000 2.488 246 Y HA 0.547 5.095 4.550 -0.004 0.000 0.262 246 Y C 0.631 176.728 175.900 0.328 0.000 1.108 246 Y CA 0.351 58.637 58.100 0.310 0.000 1.299 246 Y CB 0.427 39.218 38.460 0.553 0.000 1.231 246 Y HN 0.649 nan 8.280 nan 0.000 0.507 247 R N -0.626 120.196 120.500 0.537 0.000 2.709 247 R HA 0.461 4.799 4.340 -0.004 0.000 0.270 247 R C -2.315 174.039 176.300 0.089 0.000 1.038 247 R CA -0.452 55.783 56.100 0.225 0.000 0.872 247 R CB 0.961 31.174 30.300 -0.145 0.000 1.259 247 R HN 0.100 nan 8.270 nan 0.000 0.473 248 I N 2.975 123.511 120.570 -0.057 0.000 2.359 248 I HA 0.396 4.564 4.170 -0.004 0.000 0.294 248 I C -0.164 175.560 176.117 -0.655 0.000 0.987 248 I CA -0.768 60.375 61.300 -0.260 0.000 1.225 248 I CB 1.406 39.218 38.000 -0.313 0.000 1.366 248 I HN 0.386 nan 8.210 nan 0.000 0.466 249 H N 5.727 124.486 119.070 -0.519 0.000 2.492 249 H HA 0.366 4.919 4.556 -0.004 0.000 0.345 249 H C -0.777 174.257 175.328 -0.490 0.000 1.136 249 H CA -0.436 55.364 56.048 -0.414 0.000 1.202 249 H CB 2.015 31.509 29.762 -0.447 0.000 1.524 249 H HN 0.500 nan 8.280 nan 0.000 0.506 250 F N 0.484 120.457 119.950 0.037 0.000 2.835 250 F HA 0.119 4.644 4.527 -0.004 0.000 0.342 250 F C 1.365 177.177 175.800 0.021 0.000 1.202 250 F CA -0.499 57.517 58.000 0.027 0.000 1.240 250 F CB 0.497 39.499 39.000 0.003 0.000 1.005 250 F HN 0.431 nan 8.300 nan 0.000 0.507 251 D N 0.973 121.459 120.400 0.143 0.000 2.203 251 D HA -0.226 4.412 4.640 -0.004 0.000 0.199 251 D C 0.825 177.171 176.300 0.077 0.000 0.997 251 D CA 1.401 55.451 54.000 0.082 0.000 0.863 251 D CB 0.199 41.019 40.800 0.033 0.000 0.928 251 D HN 0.441 nan 8.370 nan 0.000 0.458 252 E N 0.589 120.840 120.200 0.085 0.000 2.346 252 E HA 0.115 4.462 4.350 -0.004 0.000 0.239 252 E C -1.923 174.755 176.600 0.129 0.000 0.943 252 E CA -1.890 54.559 56.400 0.081 0.000 0.751 252 E CB 1.670 31.401 29.700 0.051 0.000 1.241 252 E HN -0.169 nan 8.360 nan 0.000 0.423 253 P HA -0.175 nan 4.420 nan 0.000 0.219 253 P C 0.684 178.158 177.300 0.290 0.000 1.146 253 P CA 0.967 64.231 63.100 0.275 0.000 0.808 253 P CB 0.170 31.955 31.700 0.143 0.000 0.779 254 R N -0.194 120.411 120.500 0.175 0.000 2.280 254 R HA 0.055 4.393 4.340 -0.004 0.000 0.207 254 R C 0.740 177.080 176.300 0.067 0.000 1.043 254 R CA 0.759 56.937 56.100 0.131 0.000 1.006 254 R CB -0.187 30.163 30.300 0.083 0.000 0.885 254 R HN 0.224 nan 8.270 nan 0.000 0.467 255 K N 0.597 121.034 120.400 0.062 0.000 2.920 255 K HA 0.252 4.570 4.320 -0.004 0.000 0.175 255 K C -2.699 173.892 176.600 -0.015 0.000 1.099 255 K CA -1.637 54.656 56.287 0.011 0.000 0.939 255 K CB 1.901 34.408 32.500 0.011 0.000 1.148 255 K HN -0.127 nan 8.250 nan 0.000 0.613 256 P HA 0.046 nan 4.420 nan 0.000 0.272 256 P C -0.448 176.754 177.300 -0.163 0.000 1.223 256 P CA -0.404 62.545 63.100 -0.252 0.000 0.784 256 P CB 0.889 32.301 31.700 -0.479 0.000 0.923 257 V N 3.684 123.512 119.914 -0.143 0.000 2.357 257 V HA 0.252 4.370 4.120 -0.004 0.000 0.284 257 V C -0.352 175.831 176.094 0.150 0.000 1.018 257 V CA -0.467 61.870 62.300 0.061 0.000 0.841 257 V CB 0.636 32.563 31.823 0.173 0.000 0.991 257 V HN 0.375 nan 8.190 nan 0.000 0.437 258 F N 5.684 125.645 119.950 0.018 0.000 2.390 258 F HA 0.527 5.052 4.527 -0.003 0.000 0.361 258 F C -0.566 175.416 175.800 0.303 0.000 1.124 258 F CA -1.891 56.146 58.000 0.061 0.000 1.149 258 F CB 0.694 39.671 39.000 -0.038 0.000 1.160 258 F HN 0.464 nan 8.300 nan 0.000 0.501 259 W N 8.005 129.301 121.300 -0.006 0.000 2.358 259 W HA 0.437 5.095 4.660 -0.004 0.000 0.307 259 W C -0.911 175.514 176.519 -0.157 0.000 1.203 259 W CA -0.841 56.485 57.345 -0.030 0.000 1.279 259 W CB 0.515 30.041 29.460 0.111 0.000 1.264 259 W HN 0.230 nan 8.180 nan 0.000 0.474 260 L N 2.482 123.712 121.223 0.012 0.000 2.330 260 L HA 0.405 4.743 4.340 -0.004 0.000 0.271 260 L C 0.576 177.524 176.870 0.130 0.000 1.013 260 L CA -0.630 54.176 54.840 -0.057 0.000 0.816 260 L CB 1.824 43.777 42.059 -0.176 0.000 1.287 260 L HN 0.269 nan 8.230 nan 0.000 0.435 261 S N 2.031 117.755 115.700 0.041 0.000 2.516 261 S HA 0.119 4.587 4.470 -0.004 0.000 0.282 261 S C 1.279 175.897 174.600 0.030 0.000 1.286 261 S CA 0.021 58.258 58.200 0.061 0.000 1.066 261 S CB 0.268 63.377 63.200 -0.152 0.000 0.884 261 S HN 0.688 nan 8.310 nan 0.000 0.491 262 R N 3.160 123.689 120.500 0.048 0.000 2.062 262 R HA -0.068 4.270 4.340 -0.004 0.000 0.229 262 R C 1.965 178.265 176.300 -0.001 0.000 1.128 262 R CA 1.622 57.728 56.100 0.010 0.000 0.960 262 R CB -0.303 29.999 30.300 0.004 0.000 0.855 262 R HN 0.707 nan 8.270 nan 0.000 0.432 263 Q N -0.004 119.791 119.800 -0.008 0.000 2.079 263 Q HA -0.067 4.271 4.340 -0.004 0.000 0.200 263 Q C 1.607 177.596 176.000 -0.017 0.000 0.974 263 Q CA 1.616 57.411 55.803 -0.014 0.000 0.840 263 Q CB 0.146 28.872 28.738 -0.021 0.000 0.898 263 Q HN 0.236 nan 8.270 nan 0.000 0.430 264 R N 0.106 120.585 120.500 -0.036 0.000 2.359 264 R HA 0.150 4.488 4.340 -0.004 0.000 0.231 264 R C -0.159 176.136 176.300 -0.007 0.000 0.913 264 R CA -0.239 55.844 56.100 -0.028 0.000 1.075 264 R CB 0.037 30.300 30.300 -0.061 0.000 1.087 264 R HN 0.131 nan 8.270 nan 0.000 0.515 265 N N 0.620 119.318 118.700 -0.002 0.000 2.518 265 N HA -0.044 4.694 4.740 -0.004 0.000 0.266 265 N C 0.771 176.295 175.510 0.023 0.000 1.196 265 N CA 0.511 53.570 53.050 0.014 0.000 0.947 265 N CB 1.039 39.531 38.487 0.008 0.000 1.098 265 N HN 0.025 nan 8.380 nan 0.000 0.450 266 T N -0.500 114.078 114.554 0.039 0.000 3.004 266 T HA 0.272 4.620 4.350 -0.004 0.000 0.266 266 T C 0.574 175.304 174.700 0.049 0.000 0.986 266 T CA -0.203 61.922 62.100 0.041 0.000 0.902 266 T CB -0.104 68.792 68.868 0.046 0.000 1.118 266 T HN 0.342 nan 8.240 nan 0.000 0.522 267 M N 3.087 122.723 119.600 0.059 0.000 2.314 267 M HA 0.511 4.989 4.480 -0.004 0.000 0.342 267 M C 0.563 176.893 176.300 0.049 0.000 1.171 267 M CA -0.775 54.566 55.300 0.069 0.000 1.098 267 M CB 1.625 34.284 32.600 0.098 0.000 1.559 267 M HN 0.287 nan 8.290 nan 0.000 0.459 268 S N 1.407 117.136 115.700 0.049 0.000 2.634 268 S HA 0.226 4.694 4.470 -0.004 0.000 0.261 268 S C 0.917 175.539 174.600 0.037 0.000 1.271 268 S CA -0.685 57.536 58.200 0.037 0.000 0.985 268 S CB 1.122 64.343 63.200 0.034 0.000 0.968 268 S HN 0.841 nan 8.310 nan 0.000 0.568 269 K N 0.779 121.196 120.400 0.027 0.000 2.063 269 K HA -0.191 4.127 4.320 -0.004 0.000 0.208 269 K C 2.205 178.824 176.600 0.030 0.000 1.048 269 K CA 1.663 57.965 56.287 0.024 0.000 0.928 269 K CB -0.337 32.173 32.500 0.017 0.000 0.713 269 K HN 0.714 nan 8.250 nan 0.000 0.442 270 K N 0.898 121.318 120.400 0.032 0.000 2.032 270 K HA -0.197 4.121 4.320 -0.004 0.000 0.209 270 K C 1.746 178.378 176.600 0.053 0.000 1.048 270 K CA 1.957 58.266 56.287 0.037 0.000 0.927 270 K CB -0.006 32.514 32.500 0.033 0.000 0.712 270 K HN 0.235 nan 8.250 nan 0.000 0.441 271 E N 0.496 120.735 120.200 0.066 0.000 2.153 271 E HA -0.159 4.189 4.350 -0.004 0.000 0.194 271 E C 2.032 178.697 176.600 0.108 0.000 0.988 271 E CA 1.015 57.476 56.400 0.102 0.000 0.811 271 E CB -0.007 29.760 29.700 0.112 0.000 0.746 271 E HN 0.314 nan 8.360 nan 0.000 0.466 272 L N 0.656 121.922 121.223 0.072 0.000 2.217 272 L HA -0.118 4.220 4.340 -0.004 0.000 0.211 272 L C 2.112 179.006 176.870 0.040 0.000 1.107 272 L CA 0.891 55.762 54.840 0.052 0.000 0.783 272 L CB -0.182 41.899 42.059 0.037 0.000 0.919 272 L HN 0.093 nan 8.230 nan 0.000 0.442 273 E N -0.299 119.924 120.200 0.038 0.000 2.106 273 E HA -0.163 4.185 4.350 -0.004 0.000 0.192 273 E C 2.288 178.906 176.600 0.030 0.000 0.984 273 E CA 1.056 57.471 56.400 0.025 0.000 0.806 273 E CB -0.028 29.684 29.700 0.021 0.000 0.750 273 E HN 0.220 nan 8.360 nan 0.000 0.458 274 V N 1.582 121.531 119.914 0.058 0.000 2.255 274 V HA -0.272 3.846 4.120 -0.004 0.000 0.247 274 V C 2.322 178.474 176.094 0.096 0.000 1.051 274 V CA 1.661 64.012 62.300 0.085 0.000 1.018 274 V CB -0.502 31.396 31.823 0.126 0.000 0.641 274 V HN 0.248 nan 8.190 nan 0.000 0.445 275 L N 0.694 121.972 121.223 0.091 0.000 1.989 275 L HA -0.190 4.148 4.340 -0.004 0.000 0.211 275 L C 2.705 179.539 176.870 -0.060 0.000 1.071 275 L CA 2.636 57.462 54.840 -0.023 0.000 0.749 275 L CB -1.084 40.873 42.059 -0.169 0.000 0.890 275 L HN 0.410 nan 8.230 nan 0.000 0.431 276 S N -1.128 114.553 115.700 -0.032 0.000 2.387 276 S HA -0.328 4.139 4.470 -0.004 0.000 0.230 276 S C 2.085 176.629 174.600 -0.094 0.000 1.035 276 S CA 1.753 59.920 58.200 -0.056 0.000 1.014 276 S CB -0.632 62.557 63.200 -0.018 0.000 0.836 276 S HN 0.762 nan 8.310 nan 0.000 0.466 277 Q N 0.279 120.042 119.800 -0.062 0.000 2.079 277 Q HA -0.143 4.195 4.340 -0.004 0.000 0.200 277 Q C 1.999 177.927 176.000 -0.120 0.000 0.974 277 Q CA 1.477 57.236 55.803 -0.074 0.000 0.840 277 Q CB -0.228 28.491 28.738 -0.031 0.000 0.898 277 Q HN 0.590 nan 8.270 nan 0.000 0.430 278 K N 0.179 120.514 120.400 -0.108 0.000 2.155 278 K HA 0.009 4.326 4.320 -0.004 0.000 0.203 278 K C 2.209 178.544 176.600 -0.440 0.000 1.052 278 K CA 0.788 56.961 56.287 -0.191 0.000 0.948 278 K CB 0.058 32.573 32.500 0.025 0.000 0.728 278 K HN 0.209 nan 8.250 nan 0.000 0.448 279 L N 0.543 121.530 121.223 -0.395 0.000 2.056 279 L HA -0.151 4.187 4.340 -0.004 0.000 0.207 279 L C 2.676 179.302 176.870 -0.406 0.000 1.078 279 L CA 1.132 55.686 54.840 -0.476 0.000 0.749 279 L CB -0.360 41.443 42.059 -0.425 0.000 0.901 279 L HN 0.173 nan 8.230 nan 0.000 0.433 280 R N 0.420 120.736 120.500 -0.306 0.000 2.083 280 R HA -0.217 4.121 4.340 -0.004 0.000 0.237 280 R C 2.293 178.410 176.300 -0.304 0.000 1.137 280 R CA 1.653 57.583 56.100 -0.282 0.000 0.951 280 R CB -0.277 29.905 30.300 -0.197 0.000 0.851 280 R HN 0.359 nan 8.270 nan 0.000 0.434 281 A N 0.788 123.440 122.820 -0.280 0.000 1.972 281 A HA -0.106 4.212 4.320 -0.004 0.000 0.219 281 A C 2.123 179.527 177.584 -0.300 0.000 1.169 281 A CA 1.055 52.941 52.037 -0.251 0.000 0.635 281 A CB -0.374 18.500 19.000 -0.211 0.000 0.810 281 A HN 0.364 nan 8.150 nan 0.000 0.446 282 L N -1.552 119.425 121.223 -0.410 0.000 2.395 282 L HA 0.106 4.444 4.340 -0.004 0.000 0.218 282 L C 0.592 177.245 176.870 -0.363 0.000 1.130 282 L CA 0.434 55.021 54.840 -0.422 0.000 0.826 282 L CB -0.124 41.569 42.059 -0.610 0.000 0.941 282 L HN 0.373 nan 8.230 nan 0.000 0.451 283 M N -0.273 119.049 119.600 -0.463 0.000 2.066 283 M HA 0.233 4.711 4.480 -0.004 0.000 0.264 283 M C -1.916 173.879 176.300 -0.842 0.000 0.886 283 M CA -1.476 53.368 55.300 -0.759 0.000 0.810 283 M CB 1.656 33.739 32.600 -0.863 0.000 1.451 283 M HN -0.262 nan 8.290 nan 0.000 0.373 284 P HA -0.148 nan 4.420 nan 0.000 0.225 284 P C 0.555 177.627 177.300 -0.379 0.000 1.148 284 P CA 1.261 64.145 63.100 -0.360 0.000 0.779 284 P CB -0.227 31.412 31.700 -0.102 0.000 0.780 285 Y N -2.363 117.654 120.300 -0.472 0.000 2.511 285 Y HA 0.540 5.088 4.550 -0.004 0.000 0.279 285 Y C 0.755 176.559 175.900 -0.159 0.000 1.157 285 Y CA -0.813 57.086 58.100 -0.335 0.000 1.300 285 Y CB -0.825 37.322 38.460 -0.521 0.000 1.052 285 Y HN -0.218 nan 8.280 nan 0.000 0.529 286 A N 1.203 123.734 122.820 -0.482 0.000 2.289 286 A HA 0.268 4.586 4.320 -0.004 0.000 0.298 286 A C 0.338 177.828 177.584 -0.156 0.000 1.208 286 A CA -0.472 51.417 52.037 -0.246 0.000 0.845 286 A CB 0.275 19.058 19.000 -0.361 0.000 1.125 286 A HN 0.342 nan 8.150 nan 0.000 0.517 287 D N 0.984 121.343 120.400 -0.069 0.000 2.117 287 D HA -0.031 4.607 4.640 -0.004 0.000 0.197 287 D C 0.945 177.202 176.300 -0.072 0.000 0.987 287 D CA 2.233 56.200 54.000 -0.055 0.000 0.829 287 D CB 0.082 40.868 40.800 -0.022 0.000 0.961 287 D HN 0.702 nan 8.370 nan 0.000 0.460 288 S N -1.577 114.078 115.700 -0.075 0.000 2.588 288 S HA 0.524 4.992 4.470 -0.004 0.000 0.269 288 S C -1.143 173.403 174.600 -0.090 0.000 1.157 288 S CA -1.021 57.131 58.200 -0.079 0.000 0.824 288 S CB 2.187 65.358 63.200 -0.048 0.000 1.126 288 S HN -0.177 nan 8.310 nan 0.000 0.464 289 V N 2.615 122.472 119.914 -0.094 0.000 2.378 289 V HA 0.489 4.607 4.120 -0.004 0.000 0.288 289 V C -0.125 175.950 176.094 -0.032 0.000 1.016 289 V CA -0.761 61.483 62.300 -0.094 0.000 0.840 289 V CB 1.291 33.021 31.823 -0.155 0.000 0.994 289 V HN 0.936 nan 8.190 nan 0.000 0.431 290 N N 4.876 123.575 118.700 -0.002 0.000 2.472 290 N HA 0.400 5.138 4.740 -0.004 0.000 0.277 290 N C -0.880 174.684 175.510 0.090 0.000 1.081 290 N CA -0.330 52.739 53.050 0.033 0.000 0.973 290 N CB 1.176 39.682 38.487 0.031 0.000 1.105 290 N HN 0.593 nan 8.380 nan 0.000 0.470 291 I N 2.447 123.066 120.570 0.081 0.000 2.315 291 I HA 0.149 4.317 4.170 -0.004 0.000 0.291 291 I C 0.024 176.167 176.117 0.043 0.000 1.006 291 I CA -0.182 61.176 61.300 0.097 0.000 1.265 291 I CB 1.585 39.633 38.000 0.081 0.000 1.387 291 I HN 0.301 nan 8.210 nan 0.000 0.475 292 T N 7.079 121.656 114.554 0.037 0.000 2.848 292 T HA 0.502 4.850 4.350 -0.004 0.000 0.285 292 T C -0.233 174.411 174.700 -0.093 0.000 0.995 292 T CA -0.564 61.514 62.100 -0.037 0.000 0.970 292 T CB 1.344 70.179 68.868 -0.055 0.000 0.976 292 T HN 0.259 nan 8.240 nan 0.000 0.441 293 L N 4.008 125.170 121.223 -0.102 0.000 2.331 293 L HA 0.521 4.859 4.340 -0.004 0.000 0.278 293 L C -0.042 176.740 176.870 -0.146 0.000 1.106 293 L CA -0.549 54.243 54.840 -0.081 0.000 0.824 293 L CB 0.489 42.518 42.059 -0.049 0.000 1.142 293 L HN 0.328 nan 8.230 nan 0.000 0.443 294 M N 2.787 122.343 119.600 -0.073 0.000 2.393 294 M HA 0.283 4.761 4.480 -0.004 0.000 0.316 294 M C -0.569 175.771 176.300 0.066 0.000 1.087 294 M CA -0.667 54.561 55.300 -0.121 0.000 0.937 294 M CB 1.919 34.339 32.600 -0.300 0.000 1.668 294 M HN 0.448 nan 8.290 nan 0.000 0.438 295 D N 2.133 122.546 120.400 0.022 0.000 2.343 295 D HA 0.048 4.686 4.640 -0.004 0.000 0.255 295 D C 0.071 176.387 176.300 0.028 0.000 1.187 295 D CA 0.000 54.020 54.000 0.032 0.000 0.875 295 D CB 1.246 42.052 40.800 0.009 0.000 1.136 295 D HN 0.427 nan 8.370 nan 0.000 0.469 296 D N 3.055 123.473 120.400 0.029 0.000 2.149 296 D HA -0.141 4.497 4.640 -0.004 0.000 0.198 296 D C 2.054 178.400 176.300 0.076 0.000 0.990 296 D CA 0.823 54.812 54.000 -0.018 0.000 0.839 296 D CB 0.201 40.889 40.800 -0.186 0.000 0.948 296 D HN 0.264 nan 8.370 nan 0.000 0.460 297 V N 0.848 120.794 119.914 0.054 0.000 2.453 297 V HA -0.188 3.930 4.120 -0.004 0.000 0.247 297 V C 2.450 178.561 176.094 0.030 0.000 1.048 297 V CA 1.745 64.083 62.300 0.063 0.000 1.049 297 V CB -0.727 31.124 31.823 0.047 0.000 0.672 297 V HN 0.216 nan 8.190 nan 0.000 0.457 298 T N 0.611 115.166 114.554 0.002 0.000 2.746 298 T HA -0.178 4.170 4.350 -0.004 0.000 0.267 298 T C 2.093 176.705 174.700 -0.147 0.000 1.039 298 T CA 1.644 63.742 62.100 -0.004 0.000 1.142 298 T CB -0.434 68.467 68.868 0.055 0.000 0.866 298 T HN 0.566 nan 8.240 nan 0.000 0.444 299 A N 1.408 123.970 122.820 -0.431 0.000 1.908 299 A HA 0.107 4.425 4.320 -0.004 0.000 0.218 299 A C 2.608 179.957 177.584 -0.392 0.000 1.181 299 A CA 1.927 53.299 52.037 -1.108 0.000 0.627 299 A CB -1.036 17.368 19.000 -0.994 0.000 0.818 299 A HN 0.523 nan 8.150 nan 0.000 0.445 300 A N -0.810 121.983 122.820 -0.046 0.000 1.930 300 A HA 0.253 4.571 4.320 -0.004 0.000 0.215 300 A C 2.358 179.983 177.584 0.069 0.000 1.176 300 A CA 1.587 53.678 52.037 0.091 0.000 0.632 300 A CB -1.178 17.919 19.000 0.163 0.000 0.819 300 A HN 0.689 nan 8.150 nan 0.000 0.445 301 G N -0.687 108.138 108.800 0.041 0.000 2.408 301 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.217 301 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.217 301 G C 1.573 176.492 174.900 0.031 0.000 1.150 301 G CA 0.903 46.030 45.100 0.046 0.000 0.776 301 G HN 0.613 nan 8.290 nan 0.000 0.542 302 Q N 0.123 119.965 119.800 0.070 0.000 2.167 302 Q HA 0.044 4.382 4.340 -0.004 0.000 0.202 302 Q C 3.003 179.133 176.000 0.217 0.000 0.970 302 Q CA 0.973 56.892 55.803 0.193 0.000 0.855 302 Q CB -0.201 28.752 28.738 0.358 0.000 0.911 302 Q HN 0.484 nan 8.270 nan 0.000 0.438 303 A N 1.529 124.360 122.820 0.019 0.000 1.877 303 A HA -0.228 4.090 4.320 -0.004 0.000 0.216 303 A C 1.892 179.146 177.584 -0.550 0.000 1.186 303 A CA 1.366 53.197 52.037 -0.343 0.000 0.620 303 A CB -0.402 17.984 19.000 -1.023 0.000 0.822 303 A HN 0.287 nan 8.150 nan 0.000 0.443 304 E N -0.340 119.505 120.200 -0.591 0.000 2.058 304 E HA -0.180 4.168 4.350 -0.004 0.000 0.194 304 E C 2.404 178.812 176.600 -0.320 0.000 0.997 304 E CA 1.063 57.171 56.400 -0.486 0.000 0.801 304 E CB -0.316 29.350 29.700 -0.057 0.000 0.746 304 E HN 0.600 nan 8.360 nan 0.000 0.450 305 A N 1.225 123.948 122.820 -0.160 0.000 1.865 305 A HA -0.147 4.170 4.320 -0.004 0.000 0.217 305 A C 2.489 179.930 177.584 -0.238 0.000 1.191 305 A CA 1.961 53.930 52.037 -0.113 0.000 0.623 305 A CB -1.297 17.692 19.000 -0.018 0.000 0.826 305 A HN 0.380 nan 8.150 nan 0.000 0.444 306 G N -0.646 107.945 108.800 -0.348 0.000 2.450 306 G HA2 -0.129 3.829 3.960 -0.004 0.000 0.220 306 G HA3 -0.129 3.829 3.960 -0.004 0.000 0.220 306 G C 1.322 175.551 174.900 -1.118 0.000 1.130 306 G CA 1.229 45.769 45.100 -0.934 0.000 0.760 306 G HN 0.344 nan 8.290 nan 0.000 0.557 307 L N 0.321 121.041 121.223 -0.840 0.000 2.109 307 L HA 0.145 4.482 4.340 -0.004 0.000 0.207 307 L C 2.704 179.421 176.870 -0.256 0.000 1.086 307 L CA 1.317 55.818 54.840 -0.564 0.000 0.760 307 L CB -0.768 40.882 42.059 -0.681 0.000 0.910 307 L HN 0.199 nan 8.230 nan 0.000 0.437 308 K N -0.796 119.496 120.400 -0.181 0.000 2.097 308 K HA -0.165 4.153 4.320 -0.004 0.000 0.205 308 K C 2.009 178.565 176.600 -0.074 0.000 1.050 308 K CA 1.018 57.293 56.287 -0.021 0.000 0.938 308 K CB -0.097 32.413 32.500 0.017 0.000 0.718 308 K HN 0.398 nan 8.250 nan 0.000 0.442 309 Q N 0.551 120.262 119.800 -0.150 0.000 2.181 309 Q HA -0.191 4.147 4.340 -0.004 0.000 0.205 309 Q C 1.107 177.035 176.000 -0.119 0.000 0.980 309 Q CA 1.317 57.041 55.803 -0.132 0.000 0.862 309 Q CB 0.087 28.724 28.738 -0.169 0.000 0.905 309 Q HN 0.413 nan 8.270 nan 0.000 0.429 310 Q N -1.028 118.681 119.800 -0.151 0.000 2.188 310 Q HA 0.355 4.693 4.340 -0.004 0.000 0.212 310 Q C 0.073 176.039 176.000 -0.056 0.000 0.846 310 Q CA 0.160 55.898 55.803 -0.109 0.000 0.989 310 Q CB 0.961 29.609 28.738 -0.150 0.000 1.114 310 Q HN 0.303 nan 8.270 nan 0.000 0.488 311 A N 1.195 123.995 122.820 -0.033 0.000 2.596 311 A HA -0.209 4.109 4.320 -0.004 0.000 0.300 311 A C -0.112 177.485 177.584 0.021 0.000 1.495 311 A CA 0.560 52.599 52.037 0.003 0.000 0.769 311 A CB -2.049 16.949 19.000 -0.005 0.000 1.047 311 A HN 0.480 nan 8.150 nan 0.000 0.436 312 L N 1.168 122.418 121.223 0.044 0.000 2.290 312 L HA 0.421 4.759 4.340 -0.004 0.000 0.284 312 L C -1.537 175.437 176.870 0.172 0.000 1.078 312 L CA -2.035 52.855 54.840 0.083 0.000 0.815 312 L CB 1.062 43.153 42.059 0.054 0.000 1.162 312 L HN 0.272 nan 8.230 nan 0.000 0.435 313 P HA 0.211 nan 4.420 nan 0.000 0.275 313 P C -1.562 175.844 177.300 0.176 0.000 1.228 313 P CA -0.004 63.136 63.100 0.066 0.000 0.786 313 P CB 0.741 32.452 31.700 0.018 0.000 0.927 314 Y N -2.039 118.297 120.300 0.059 0.000 2.604 314 Y HA 0.610 5.159 4.550 -0.001 0.000 0.331 314 Y C -1.395 174.554 175.900 0.081 0.000 1.158 314 Y CA -1.104 57.057 58.100 0.101 0.000 1.056 314 Y CB 0.405 38.969 38.460 0.173 0.000 1.330 314 Y HN 0.229 nan 8.280 nan 0.000 0.457 315 S N 2.716 118.510 115.700 0.156 0.000 2.449 315 S HA 0.491 4.959 4.470 -0.004 0.000 0.310 315 S C -0.753 173.929 174.600 0.136 0.000 1.096 315 S CA -0.976 57.253 58.200 0.049 0.000 1.095 315 S CB 1.350 64.546 63.200 -0.007 0.000 1.007 315 S HN 0.747 nan 8.310 nan 0.000 0.474 316 R N 2.886 123.431 120.500 0.075 0.000 2.248 316 R HA 0.206 4.544 4.340 -0.004 0.000 0.328 316 R C -0.811 175.291 176.300 -0.329 0.000 1.067 316 R CA -0.356 55.561 56.100 -0.304 0.000 0.924 316 R CB 0.280 30.452 30.300 -0.214 0.000 1.013 316 R HN 0.429 nan 8.270 nan 0.000 0.454 317 R N 3.812 124.044 120.500 -0.448 0.000 2.288 317 R HA 0.255 4.593 4.340 -0.004 0.000 0.326 317 R C -0.878 174.953 176.300 -0.782 0.000 0.959 317 R CA -0.996 54.841 56.100 -0.439 0.000 0.834 317 R CB 1.149 31.301 30.300 -0.247 0.000 1.157 317 R HN 0.584 nan 8.270 nan 0.000 0.470 318 N N 3.842 122.199 118.700 -0.571 0.000 2.411 318 N HA 0.141 4.878 4.740 -0.004 0.000 0.259 318 N C -0.056 175.151 175.510 -0.505 0.000 1.103 318 N CA 0.056 52.789 53.050 -0.528 0.000 0.954 318 N CB 0.787 39.112 38.487 -0.269 0.000 1.085 318 N HN 0.420 nan 8.380 nan 0.000 0.485 319 H N 0.351 119.343 119.070 -0.130 0.000 2.713 319 H HA 0.373 4.927 4.556 -0.003 0.000 0.340 319 H C 0.117 175.412 175.328 -0.055 0.000 1.271 319 H CA -0.669 55.328 56.048 -0.085 0.000 1.306 319 H CB 1.020 30.728 29.762 -0.090 0.000 1.839 319 H HN 0.104 nan 8.280 nan 0.000 0.627 320 K N 1.015 121.487 120.400 0.121 0.000 2.338 320 K HA 0.187 4.505 4.320 -0.004 0.000 0.290 320 K C 0.997 177.648 176.600 0.085 0.000 1.069 320 K CA 0.329 56.660 56.287 0.075 0.000 0.941 320 K CB 0.065 32.595 32.500 0.050 0.000 1.023 320 K HN 1.023 nan 8.250 nan 0.000 0.477 321 G N 1.664 110.530 108.800 0.110 0.000 2.148 321 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.254 321 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.254 321 G C 0.418 175.423 174.900 0.174 0.000 0.981 321 G CA 0.167 45.364 45.100 0.163 0.000 0.670 321 G HN 0.977 nan 8.290 nan 0.000 0.528 322 G N -2.469 106.345 108.800 0.024 0.000 2.495 322 G HA2 0.695 4.653 3.960 -0.004 0.000 0.294 322 G HA3 0.695 4.653 3.960 -0.004 0.000 0.294 322 G C -1.570 173.128 174.900 -0.337 0.000 1.397 322 G CA 0.215 45.147 45.100 -0.279 0.000 0.790 322 G HN 1.188 nan 8.290 nan 0.000 0.486 323 V N 0.093 119.727 119.914 -0.466 0.000 2.686 323 V HA 0.672 4.789 4.120 -0.004 0.000 0.306 323 V C -0.344 175.545 176.094 -0.341 0.000 1.065 323 V CA -0.686 61.307 62.300 -0.513 0.000 0.894 323 V CB 1.992 33.456 31.823 -0.599 0.000 1.004 323 V HN 0.859 nan 8.190 nan 0.000 0.424 324 T N 4.777 119.160 114.554 -0.284 0.000 2.771 324 T HA 0.627 4.975 4.350 -0.004 0.000 0.281 324 T C -0.680 173.808 174.700 -0.353 0.000 0.982 324 T CA -0.083 61.949 62.100 -0.114 0.000 0.978 324 T CB 0.571 69.573 68.868 0.223 0.000 0.930 324 T HN 0.301 nan 8.240 nan 0.000 0.447 325 F N 2.303 122.150 119.950 -0.172 0.000 2.371 325 F HA 0.408 4.932 4.527 -0.005 0.000 0.363 325 F C 0.227 176.087 175.800 0.101 0.000 1.122 325 F CA -0.967 57.005 58.000 -0.046 0.000 1.129 325 F CB 0.894 39.805 39.000 -0.149 0.000 1.173 325 F HN 0.204 nan 8.300 nan 0.000 0.489 326 V N 5.880 125.945 119.914 0.252 0.000 2.348 326 V HA 0.246 4.364 4.120 -0.004 0.000 0.270 326 V C 0.344 176.591 176.094 0.255 0.000 1.037 326 V CA -0.692 61.737 62.300 0.215 0.000 0.872 326 V CB 0.629 32.530 31.823 0.130 0.000 1.002 326 V HN 0.494 nan 8.190 nan 0.000 0.464 327 I N 5.597 126.312 120.570 0.241 0.000 2.471 327 I HA 0.221 4.389 4.170 -0.004 0.000 0.286 327 I C 0.609 176.811 176.117 0.141 0.000 1.079 327 I CA 0.324 61.750 61.300 0.209 0.000 1.398 327 I CB 0.464 38.565 38.000 0.169 0.000 1.403 327 I HN 0.647 nan 8.210 nan 0.000 0.530 328 Q N 4.194 124.067 119.800 0.122 0.000 2.195 328 Q HA 0.721 5.058 4.340 -0.004 0.000 0.250 328 Q C 0.342 176.376 176.000 0.056 0.000 0.988 328 Q CA -0.758 55.090 55.803 0.076 0.000 0.911 328 Q CB 1.715 30.486 28.738 0.054 0.000 1.258 328 Q HN 0.864 nan 8.270 nan 0.000 0.475 329 G N -0.067 108.756 108.800 0.040 0.000 2.846 329 G HA2 -0.037 3.921 3.960 -0.004 0.000 0.660 329 G HA3 -0.037 3.921 3.960 -0.004 0.000 0.660 329 G C -0.598 174.320 174.900 0.030 0.000 1.464 329 G CA -0.523 44.594 45.100 0.029 0.000 0.891 329 G HN 0.834 nan 8.290 nan 0.000 0.552 330 A N -0.266 122.567 122.820 0.023 0.000 2.351 330 A HA 0.798 5.115 4.320 -0.004 0.000 0.257 330 A C 0.344 177.940 177.584 0.021 0.000 1.087 330 A CA 0.174 52.224 52.037 0.022 0.000 0.798 330 A CB 0.584 19.594 19.000 0.017 0.000 1.033 330 A HN 1.436 nan 8.150 nan 0.000 0.488 331 L N 1.105 122.340 121.223 0.020 0.000 2.409 331 L HA 0.354 4.692 4.340 -0.004 0.000 0.262 331 L C -0.643 176.235 176.870 0.014 0.000 0.992 331 L CA -1.095 53.755 54.840 0.017 0.000 0.817 331 L CB 2.286 44.357 42.059 0.019 0.000 1.350 331 L HN 0.931 nan 8.230 nan 0.000 0.411 332 D N -0.516 119.890 120.400 0.010 0.000 2.384 332 D HA 0.018 4.656 4.640 -0.004 0.000 0.244 332 D C 0.350 176.655 176.300 0.009 0.000 1.251 332 D CA -0.273 53.732 54.000 0.009 0.000 0.961 332 D CB 0.699 41.503 40.800 0.006 0.000 1.116 332 D HN 0.421 nan 8.370 nan 0.000 0.484 333 D N -0.046 120.359 120.400 0.009 0.000 2.149 333 D HA -0.130 4.508 4.640 -0.004 0.000 0.198 333 D C 2.025 178.330 176.300 0.008 0.000 0.990 333 D CA 0.864 54.869 54.000 0.009 0.000 0.839 333 D CB -0.356 40.450 40.800 0.009 0.000 0.948 333 D HN 0.250 nan 8.370 nan 0.000 0.460 334 V N 0.862 120.780 119.914 0.006 0.000 2.295 334 V HA -0.221 3.897 4.120 -0.004 0.000 0.246 334 V C 2.214 178.310 176.094 0.003 0.000 1.049 334 V CA 1.722 64.024 62.300 0.004 0.000 1.024 334 V CB -0.441 31.383 31.823 0.002 0.000 0.648 334 V HN 0.183 nan 8.190 nan 0.000 0.447 335 E N -0.409 119.793 120.200 0.003 0.000 2.152 335 E HA -0.127 4.221 4.350 -0.004 0.000 0.192 335 E C 2.214 178.816 176.600 0.004 0.000 0.983 335 E CA 0.842 57.243 56.400 0.001 0.000 0.818 335 E CB -0.049 29.652 29.700 0.002 0.000 0.758 335 E HN 0.403 nan 8.360 nan 0.000 0.467 336 I N 0.726 121.302 120.570 0.009 0.000 2.226 336 I HA -0.221 3.947 4.170 -0.004 0.000 0.245 336 I C 2.353 178.477 176.117 0.011 0.000 1.100 336 I CA 0.955 62.263 61.300 0.013 0.000 1.374 336 I CB -0.634 37.376 38.000 0.017 0.000 1.057 336 I HN 0.198 nan 8.210 nan 0.000 0.413 337 L N 0.697 121.926 121.223 0.010 0.000 2.017 337 L HA -0.164 4.173 4.340 -0.004 0.000 0.208 337 L C 2.760 179.636 176.870 0.010 0.000 1.073 337 L CA 1.749 56.595 54.840 0.010 0.000 0.745 337 L CB -0.600 41.464 42.059 0.009 0.000 0.894 337 L HN 0.085 nan 8.230 nan 0.000 0.432 338 R N -1.260 119.244 120.500 0.007 0.000 2.115 338 R HA -0.097 4.240 4.340 -0.004 0.000 0.230 338 R C 2.119 178.431 176.300 0.019 0.000 1.111 338 R CA 1.081 57.187 56.100 0.010 0.000 0.976 338 R CB -0.209 30.089 30.300 -0.002 0.000 0.870 338 R HN 0.479 nan 8.270 nan 0.000 0.445 339 A N 0.558 123.382 122.820 0.006 0.000 1.929 339 A HA -0.095 4.223 4.320 -0.004 0.000 0.216 339 A C 2.027 179.605 177.584 -0.011 0.000 1.176 339 A CA 0.884 52.923 52.037 0.004 0.000 0.628 339 A CB -0.237 18.758 19.000 -0.009 0.000 0.816 339 A HN 0.250 nan 8.150 nan 0.000 0.444 340 R N -0.715 119.779 120.500 -0.011 0.000 2.075 340 R HA -0.109 4.228 4.340 -0.004 0.000 0.232 340 R C 2.396 178.676 176.300 -0.034 0.000 1.126 340 R CA 1.603 57.688 56.100 -0.024 0.000 0.963 340 R CB -0.268 30.035 30.300 0.005 0.000 0.858 340 R HN 0.650 nan 8.270 nan 0.000 0.435 341 Q N -0.444 119.354 119.800 -0.003 0.000 2.167 341 Q HA -0.156 4.182 4.340 -0.004 0.000 0.202 341 Q C 1.742 177.739 176.000 -0.005 0.000 0.970 341 Q CA 1.465 57.269 55.803 0.003 0.000 0.855 341 Q CB -0.108 28.644 28.738 0.022 0.000 0.911 341 Q HN 0.310 nan 8.270 nan 0.000 0.438 342 F N 0.061 119.932 119.950 -0.131 0.000 2.113 342 F HA -0.217 4.309 4.527 -0.002 0.000 0.297 342 F C 1.907 177.547 175.800 -0.267 0.000 1.103 342 F CA 0.995 58.893 58.000 -0.171 0.000 1.248 342 F CB -0.118 38.753 39.000 -0.216 0.000 0.999 342 F HN -0.191 nan 8.300 nan 0.000 0.475 343 V N 0.864 120.396 119.914 -0.636 0.000 2.287 343 V HA -0.321 3.797 4.120 -0.004 0.000 0.248 343 V C 2.011 177.764 176.094 -0.568 0.000 1.053 343 V CA 2.321 64.034 62.300 -0.978 0.000 1.027 343 V CB -0.728 30.647 31.823 -0.746 0.000 0.646 343 V HN 0.334 nan 8.190 nan 0.000 0.447 344 D N -0.497 119.773 120.400 -0.217 0.000 2.123 344 D HA -0.150 4.488 4.640 -0.004 0.000 0.196 344 D C 2.436 178.729 176.300 -0.011 0.000 0.992 344 D CA 1.736 55.734 54.000 -0.002 0.000 0.833 344 D CB -0.328 40.483 40.800 0.017 0.000 0.954 344 D HN 0.351 nan 8.370 nan 0.000 0.455 345 S N -1.034 114.602 115.700 -0.107 0.000 2.368 345 S HA -0.184 4.284 4.470 -0.004 0.000 0.224 345 S C 1.897 176.452 174.600 -0.075 0.000 1.029 345 S CA 0.675 58.830 58.200 -0.075 0.000 0.988 345 S CB -0.369 62.787 63.200 -0.073 0.000 0.838 345 S HN 0.330 nan 8.310 nan 0.000 0.462 346 Y N 0.800 120.888 120.300 -0.353 0.000 2.097 346 Y HA -0.218 4.331 4.550 -0.003 0.000 0.282 346 Y C 1.922 177.911 175.900 0.148 0.000 1.152 346 Y CA 1.991 59.975 58.100 -0.192 0.000 1.136 346 Y CB -0.653 37.483 38.460 -0.541 0.000 0.975 346 Y HN 0.403 nan 8.280 nan 0.000 0.498 347 Y N -0.336 120.112 120.300 0.246 0.000 2.224 347 Y HA -0.263 4.285 4.550 -0.003 0.000 0.289 347 Y C 2.658 178.610 175.900 0.086 0.000 1.146 347 Y CA 1.002 59.237 58.100 0.226 0.000 1.182 347 Y CB -0.213 38.372 38.460 0.209 0.000 0.983 347 Y HN 0.037 nan 8.280 nan 0.000 0.524 348 R N -0.594 120.018 120.500 0.186 0.000 2.096 348 R HA -0.120 4.218 4.340 -0.004 0.000 0.235 348 R C 2.139 178.455 176.300 0.027 0.000 1.127 348 R CA 1.780 57.928 56.100 0.080 0.000 0.968 348 R CB -0.437 29.894 30.300 0.051 0.000 0.861 348 R HN 0.259 nan 8.270 nan 0.000 0.440 349 T N -0.879 113.655 114.554 -0.033 0.000 2.770 349 T HA -0.110 4.238 4.350 -0.004 0.000 0.258 349 T C 1.023 175.537 174.700 -0.311 0.000 1.039 349 T CA 1.131 63.109 62.100 -0.203 0.000 1.143 349 T CB -0.121 68.542 68.868 -0.341 0.000 0.866 349 T HN 0.410 nan 8.240 nan 0.000 0.428 350 W N 1.120 122.338 121.300 -0.138 0.000 3.177 350 W HA 0.481 5.139 4.660 -0.003 0.000 0.309 350 W C 1.399 178.067 176.519 0.248 0.000 1.224 350 W CA 0.145 57.502 57.345 0.021 0.000 1.718 350 W CB -0.121 29.197 29.460 -0.237 0.000 1.078 350 W HN 0.557 nan 8.180 nan 0.000 0.618 351 G N 0.685 109.706 108.800 0.368 0.000 2.752 351 G HA2 -0.096 3.862 3.960 -0.004 0.000 0.234 351 G HA3 -0.096 3.862 3.960 -0.004 0.000 0.234 351 G C 0.516 175.686 174.900 0.451 0.000 1.367 351 G CA -0.296 45.005 45.100 0.334 0.000 0.879 351 G HN 0.503 nan 8.290 nan 0.000 0.563 352 G N -1.106 107.817 108.800 0.205 0.000 3.899 352 G HA2 0.448 4.406 3.960 -0.004 0.000 0.293 352 G HA3 0.448 4.406 3.960 -0.004 0.000 0.293 352 G C 1.050 176.027 174.900 0.129 0.000 1.054 352 G CA 0.602 45.780 45.100 0.129 0.000 0.846 352 G HN 0.659 nan 8.290 nan 0.000 0.525 353 R N -1.096 119.493 120.500 0.149 0.000 2.276 353 R HA 0.193 4.531 4.340 -0.004 0.000 0.196 353 R C 1.125 177.504 176.300 0.131 0.000 0.961 353 R CA 0.419 56.544 56.100 0.042 0.000 1.024 353 R CB 0.224 30.427 30.300 -0.161 0.000 0.940 353 R HN 0.463 nan 8.270 nan 0.000 0.480 354 Y N -0.233 120.127 120.300 0.100 0.000 3.183 354 Y HA 0.251 4.799 4.550 -0.003 0.000 0.200 354 Y C 0.223 176.204 175.900 0.134 0.000 0.912 354 Y CA -0.217 57.940 58.100 0.094 0.000 1.642 354 Y CB 0.493 39.024 38.460 0.118 0.000 1.447 354 Y HN -0.373 nan 8.280 nan 0.000 0.421 355 V N 4.529 124.499 119.914 0.095 0.000 2.498 355 V HA 0.283 4.400 4.120 -0.004 0.000 0.279 355 V C -0.666 175.445 176.094 0.028 0.000 1.048 355 V CA -0.241 62.011 62.300 -0.080 0.000 0.967 355 V CB 0.975 32.755 31.823 -0.071 0.000 0.988 355 V HN 0.328 nan 8.190 nan 0.000 0.473 356 Q N 3.365 123.104 119.800 -0.101 0.000 2.433 356 Q HA 0.621 4.959 4.340 -0.004 0.000 0.279 356 Q C -1.624 174.286 176.000 -0.151 0.000 1.105 356 Q CA -0.596 55.242 55.803 0.059 0.000 0.815 356 Q CB 2.996 31.810 28.738 0.126 0.000 1.403 356 Q HN 0.592 nan 8.270 nan 0.000 0.435 357 F N 0.171 120.265 119.950 0.240 0.000 2.538 357 F HA 0.822 5.346 4.527 -0.005 0.000 0.325 357 F C 0.061 175.959 175.800 0.162 0.000 1.066 357 F CA -0.723 57.370 58.000 0.156 0.000 0.946 357 F CB 2.014 41.029 39.000 0.024 0.000 1.199 357 F HN 0.604 nan 8.300 nan 0.000 0.473 358 A N 2.011 125.024 122.820 0.321 0.000 2.594 358 A HA 0.766 5.084 4.320 -0.004 0.000 0.291 358 A C -1.891 175.805 177.584 0.186 0.000 1.105 358 A CA -0.682 51.483 52.037 0.215 0.000 0.694 358 A CB 1.628 20.718 19.000 0.152 0.000 1.291 358 A HN 0.829 nan 8.150 nan 0.000 0.410 359 I N 0.847 121.500 120.570 0.137 0.000 2.378 359 I HA 0.367 4.535 4.170 -0.004 0.000 0.291 359 I C 0.444 176.615 176.117 0.090 0.000 0.992 359 I CA -0.371 60.996 61.300 0.113 0.000 1.154 359 I CB 1.138 39.193 38.000 0.092 0.000 1.315 359 I HN 0.937 nan 8.210 nan 0.000 0.448 360 E N 7.777 128.028 120.200 0.086 0.000 2.481 360 E HA 0.027 4.375 4.350 -0.004 0.000 0.263 360 E C -1.681 174.949 176.600 0.051 0.000 0.992 360 E CA -0.022 56.417 56.400 0.066 0.000 0.938 360 E CB 0.880 30.617 29.700 0.062 0.000 0.933 360 E HN 0.626 nan 8.360 nan 0.000 0.453 361 L N 4.659 125.907 121.223 0.042 0.000 2.349 361 L HA 0.441 4.779 4.340 -0.004 0.000 0.278 361 L C -0.609 176.277 176.870 0.027 0.000 0.996 361 L CA -0.668 54.192 54.840 0.034 0.000 0.825 361 L CB 1.198 43.276 42.059 0.032 0.000 1.243 361 L HN 0.621 nan 8.230 nan 0.000 0.412 362 K N 0.000 120.414 120.400 0.023 0.000 2.780 362 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 362 K CA 0.000 56.298 56.287 0.018 0.000 0.838 362 K CB 0.000 32.511 32.500 0.018 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543