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 2r65_1_B DATA FIRST_RESID 160 DATA SEQUENCE INAEKPNVRF KDMAGNEEAK EEVVEIVDFL KYPERYANLG AKIPKGVLLV DATA SEQUENCE GPPGTGKTLL AKAVAGEAHV PFFSMGGSSF IEMFVGLGAS RVRDLFETAK DATA SEQUENCE KQAPSIIFID EIDAIGKXXX XXXXXXXNDE REQTLNQLLA EMDGFGSENA DATA SEQUENCE PVIVLAATNR PEILDPALMR PGRFDRQVLV DKPDFNGRVE ILKVHIKGVK DATA SEQUENCE LANDVNLQEV AKLTAGLAGA DLANIINEAA LLAGRNNQKE VRQQHLKEAV DATA SEQUENCE ERGIAGLEK 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 160 I HA 0.000 nan 4.170 nan 0.000 0.288 160 I C 0.000 176.048 176.117 -0.115 0.000 1.063 160 I CA 0.000 61.189 61.300 -0.185 0.000 1.566 160 I CB 0.000 37.938 38.000 -0.104 0.000 1.214 161 N N 3.005 121.653 118.700 -0.087 0.000 2.918 161 N HA 0.603 5.343 4.740 0.000 0.000 0.247 161 N C -0.181 175.414 175.510 0.142 0.000 1.117 161 N CA 0.400 53.464 53.050 0.023 0.000 1.005 161 N CB 1.072 39.580 38.487 0.035 0.000 1.297 161 N HN 0.442 nan 8.380 nan 0.000 0.513 162 A N 1.413 124.359 122.820 0.209 0.000 2.332 162 A HA 0.368 4.688 4.320 0.000 0.000 0.258 162 A C 0.458 178.187 177.584 0.241 0.000 1.087 162 A CA 0.083 52.377 52.037 0.428 0.000 0.802 162 A CB 0.787 20.035 19.000 0.413 0.000 1.042 162 A HN 0.453 nan 8.150 nan 0.000 0.489 163 E N 0.412 120.723 120.200 0.185 0.000 2.558 163 E HA 0.155 4.505 4.350 0.000 0.000 0.345 163 E C -1.723 174.936 176.600 0.100 0.000 0.928 163 E CA -0.427 56.062 56.400 0.148 0.000 0.774 163 E CB 1.120 30.951 29.700 0.220 0.000 1.462 163 E HN 0.554 nan 8.360 nan 0.000 0.387 164 K N 5.017 125.441 120.400 0.040 0.000 2.356 164 K HA 0.358 4.678 4.320 0.000 0.000 0.243 164 K C -2.282 174.292 176.600 -0.044 0.000 1.072 164 K CA -1.625 54.653 56.287 -0.015 0.000 1.014 164 K CB 0.484 32.972 32.500 -0.021 0.000 1.523 164 K HN 0.143 nan 8.250 nan 0.000 0.455 165 P HA 0.035 nan 4.420 nan 0.000 0.271 165 P C -0.625 176.578 177.300 -0.162 0.000 1.238 165 P CA -0.029 62.965 63.100 -0.176 0.000 0.794 165 P CB 0.567 32.036 31.700 -0.385 0.000 0.959 166 N N -1.160 117.445 118.700 -0.157 0.000 2.187 166 N HA 0.069 4.809 4.740 0.000 0.000 0.212 166 N C -0.333 175.079 175.510 -0.164 0.000 1.152 166 N CA -0.091 52.882 53.050 -0.128 0.000 0.872 166 N CB 0.071 38.509 38.487 -0.082 0.000 1.025 166 N HN 0.059 nan 8.380 nan 0.000 0.514 167 V N 1.676 121.452 119.914 -0.230 0.000 2.432 167 V HA 0.290 4.410 4.120 0.000 0.000 0.271 167 V C 0.503 176.409 176.094 -0.314 0.000 1.046 167 V CA -0.447 61.701 62.300 -0.253 0.000 0.945 167 V CB 0.501 32.145 31.823 -0.299 0.000 0.992 167 V HN 0.065 nan 8.190 nan 0.000 0.471 168 R N 2.314 122.662 120.500 -0.254 0.000 2.691 168 R HA 0.548 4.888 4.340 0.000 0.000 0.259 168 R C 0.684 176.853 176.300 -0.219 0.000 1.048 168 R CA -0.618 55.309 56.100 -0.288 0.000 1.086 168 R CB 0.619 30.815 30.300 -0.172 0.000 1.166 168 R HN 0.575 nan 8.270 nan 0.000 0.526 169 F N 0.820 120.697 119.950 -0.121 0.000 2.333 169 F HA -0.180 4.347 4.527 0.000 0.000 0.300 169 F C 1.869 177.614 175.800 -0.092 0.000 1.083 169 F CA 1.034 58.971 58.000 -0.105 0.000 1.395 169 F CB 0.090 39.035 39.000 -0.093 0.000 1.056 169 F HN 0.454 nan 8.300 nan 0.000 0.529 170 K N -0.611 119.832 120.400 0.072 0.000 2.439 170 K HA -0.101 4.219 4.320 0.000 0.000 0.197 170 K C 0.264 176.843 176.600 -0.035 0.000 1.041 170 K CA 1.279 57.572 56.287 0.011 0.000 0.970 170 K CB -0.313 32.181 32.500 -0.009 0.000 0.773 170 K HN 0.017 nan 8.250 nan 0.000 0.479 171 D N 0.894 121.263 120.400 -0.051 0.000 2.538 171 D HA 0.110 4.750 4.640 0.000 0.000 0.234 171 D C -0.456 175.794 176.300 -0.083 0.000 1.191 171 D CA 0.350 54.291 54.000 -0.099 0.000 0.828 171 D CB 0.125 40.857 40.800 -0.114 0.000 0.981 171 D HN 0.352 nan 8.370 nan 0.000 0.490 172 M N 0.569 120.145 119.600 -0.040 0.000 2.310 172 M HA 0.422 4.902 4.480 0.000 0.000 0.242 172 M C -2.029 174.261 176.300 -0.016 0.000 1.000 172 M CA -0.409 54.879 55.300 -0.020 0.000 0.970 172 M CB 1.528 34.142 32.600 0.025 0.000 2.191 172 M HN -0.078 nan 8.290 nan 0.000 0.470 173 A N 3.431 126.233 122.820 -0.030 0.000 2.279 173 A HA 0.930 5.250 4.320 0.000 0.000 0.303 173 A C 0.879 178.449 177.584 -0.024 0.000 1.108 173 A CA 0.580 52.599 52.037 -0.030 0.000 0.830 173 A CB 0.301 19.279 19.000 -0.036 0.000 1.106 173 A HN 1.825 nan 8.150 nan 0.000 0.493 174 G N 1.183 109.967 108.800 -0.027 0.000 2.574 174 G HA2 -0.310 3.650 3.960 0.000 0.000 0.286 174 G HA3 -0.310 3.650 3.960 0.000 0.000 0.286 174 G C 0.320 175.198 174.900 -0.036 0.000 1.212 174 G CA 0.381 45.465 45.100 -0.026 0.000 0.979 174 G HN 1.741 nan 8.290 nan 0.000 0.557 175 N N 1.255 119.938 118.700 -0.028 0.000 2.702 175 N HA -0.197 4.543 4.740 0.000 0.000 0.255 175 N C 1.575 177.042 175.510 -0.071 0.000 0.983 175 N CA 1.671 54.698 53.050 -0.038 0.000 0.768 175 N CB -0.739 37.731 38.487 -0.027 0.000 0.918 175 N HN 1.010 nan 8.380 nan 0.000 0.540 176 E N 0.194 120.355 120.200 -0.065 0.000 2.160 176 E HA -0.249 4.101 4.350 0.000 0.000 0.195 176 E C 1.529 178.077 176.600 -0.086 0.000 0.991 176 E CA 1.331 57.681 56.400 -0.083 0.000 0.810 176 E CB -0.049 29.616 29.700 -0.057 0.000 0.742 176 E HN 0.564 nan 8.360 nan 0.000 0.466 177 E N 2.037 122.202 120.200 -0.059 0.000 2.107 177 E HA -0.094 4.256 4.350 0.000 0.000 0.191 177 E C 1.957 178.524 176.600 -0.055 0.000 0.982 177 E CA 1.392 57.765 56.400 -0.046 0.000 0.809 177 E CB -0.267 29.420 29.700 -0.022 0.000 0.756 177 E HN 0.321 nan 8.360 nan 0.000 0.459 178 A N 1.613 124.396 122.820 -0.062 0.000 1.903 178 A HA 0.011 4.331 4.320 0.000 0.000 0.213 178 A C 1.803 179.305 177.584 -0.137 0.000 1.185 178 A CA 0.723 52.725 52.037 -0.058 0.000 0.628 178 A CB -0.263 18.722 19.000 -0.025 0.000 0.830 178 A HN 0.162 nan 8.150 nan 0.000 0.446 179 K N 0.266 120.527 120.400 -0.232 0.000 3.277 179 K HA 0.071 4.391 4.320 0.000 0.000 0.291 179 K C 0.122 176.502 176.600 -0.367 0.000 0.994 179 K CA 0.247 56.241 56.287 -0.488 0.000 1.147 179 K CB 0.085 32.260 32.500 -0.542 0.000 1.185 179 K HN 0.383 nan 8.250 nan 0.000 0.422 180 E N -0.181 119.887 120.200 -0.221 0.000 3.823 180 E HA -0.023 4.327 4.350 0.000 0.000 0.225 180 E C 1.060 177.609 176.600 -0.085 0.000 1.257 180 E CA 0.210 56.523 56.400 -0.145 0.000 1.684 180 E CB 0.050 29.692 29.700 -0.095 0.000 1.550 180 E HN 0.218 nan 8.360 nan 0.000 0.709 181 E N 1.415 121.587 120.200 -0.047 0.000 2.273 181 E HA -0.157 4.193 4.350 0.000 0.000 0.198 181 E C 2.031 178.644 176.600 0.022 0.000 1.002 181 E CA 1.793 58.195 56.400 0.003 0.000 0.828 181 E CB 0.072 29.782 29.700 0.018 0.000 0.747 181 E HN 0.167 nan 8.360 nan 0.000 0.491 182 V N -3.015 116.889 119.914 -0.017 0.000 2.795 182 V HA -0.043 4.077 4.120 0.000 0.000 0.243 182 V C 2.146 178.244 176.094 0.007 0.000 1.069 182 V CA 0.418 62.738 62.300 0.032 0.000 1.089 182 V CB -0.169 31.704 31.823 0.083 0.000 0.756 182 V HN 0.023 nan 8.190 nan 0.000 0.471 183 V N 1.531 121.393 119.914 -0.086 0.000 2.546 183 V HA -0.247 3.873 4.120 0.000 0.000 0.254 183 V C 2.757 178.744 176.094 -0.178 0.000 1.076 183 V CA 2.440 64.696 62.300 -0.074 0.000 1.087 183 V CB -1.272 30.466 31.823 -0.142 0.000 0.674 183 V HN 0.655 nan 8.190 nan 0.000 0.470 184 E N 0.391 120.461 120.200 -0.217 0.000 2.070 184 E HA -0.222 4.128 4.350 0.000 0.000 0.197 184 E C 2.239 178.099 176.600 -1.233 0.000 1.004 184 E CA 1.633 57.731 56.400 -0.503 0.000 0.805 184 E CB -0.258 29.418 29.700 -0.039 0.000 0.744 184 E HN 0.510 nan 8.360 nan 0.000 0.451 185 I N 1.254 121.632 120.570 -0.320 0.000 2.315 185 I HA -0.189 3.982 4.170 0.000 0.000 0.248 185 I C 2.542 178.571 176.117 -0.148 0.000 1.117 185 I CA 0.891 62.203 61.300 0.021 0.000 1.404 185 I CB -0.954 37.158 38.000 0.186 0.000 1.071 185 I HN -0.007 nan 8.210 nan 0.000 0.419 186 V N 1.104 120.914 119.914 -0.174 0.000 2.295 186 V HA -0.308 3.812 4.120 0.000 0.000 0.246 186 V C 2.237 178.216 176.094 -0.192 0.000 1.049 186 V CA 2.359 64.580 62.300 -0.132 0.000 1.024 186 V CB -0.877 30.919 31.823 -0.046 0.000 0.648 186 V HN 0.332 nan 8.190 nan 0.000 0.447 187 D N -0.359 119.861 120.400 -0.300 0.000 2.117 187 D HA -0.128 4.512 4.640 0.000 0.000 0.198 187 D C 1.909 178.162 176.300 -0.078 0.000 0.982 187 D CA 1.074 54.989 54.000 -0.142 0.000 0.828 187 D CB -0.132 40.649 40.800 -0.032 0.000 0.967 187 D HN 0.377 nan 8.370 nan 0.000 0.464 188 F N 0.396 120.206 119.950 -0.234 0.000 2.154 188 F HA -0.131 4.396 4.527 0.000 0.000 0.301 188 F C 2.174 177.930 175.800 -0.073 0.000 1.087 188 F CA 0.690 58.475 58.000 -0.359 0.000 1.274 188 F CB -0.904 37.853 39.000 -0.405 0.000 1.009 188 F HN 0.053 nan 8.300 nan 0.000 0.485 189 L N -0.696 120.574 121.223 0.078 0.000 2.131 189 L HA -0.126 4.214 4.340 0.000 0.000 0.206 189 L C 2.411 179.252 176.870 -0.048 0.000 1.087 189 L CA 1.091 55.946 54.840 0.025 0.000 0.767 189 L CB -0.458 41.594 42.059 -0.012 0.000 0.917 189 L HN 0.030 nan 8.230 nan 0.000 0.441 190 K N -0.361 119.940 120.400 -0.165 0.000 2.002 190 K HA -0.123 4.197 4.320 0.000 0.000 0.209 190 K C -0.114 176.207 176.600 -0.465 0.000 1.048 190 K CA 1.456 57.477 56.287 -0.443 0.000 0.930 190 K CB 0.019 32.056 32.500 -0.772 0.000 0.714 190 K HN 0.168 nan 8.250 nan 0.000 0.438 191 Y N 0.145 120.547 120.300 0.170 0.000 2.747 191 Y HA 0.225 4.775 4.550 0.000 0.000 0.362 191 Y C -1.981 174.083 175.900 0.274 0.000 1.026 191 Y CA -2.218 55.992 58.100 0.184 0.000 1.135 191 Y CB 0.886 39.442 38.460 0.160 0.000 1.175 191 Y HN 0.115 nan 8.280 nan 0.000 0.643 192 P HA -0.163 nan 4.420 nan 0.000 0.220 192 P C 1.069 178.521 177.300 0.255 0.000 1.148 192 P CA 1.369 64.624 63.100 0.258 0.000 0.803 192 P CB 0.734 32.523 31.700 0.147 0.000 0.782 193 E N 0.468 120.797 120.200 0.215 0.000 2.047 193 E HA -0.109 4.241 4.350 0.000 0.000 0.191 193 E C 2.295 178.977 176.600 0.137 0.000 0.987 193 E CA 0.850 57.342 56.400 0.153 0.000 0.799 193 E CB -0.461 29.312 29.700 0.122 0.000 0.752 193 E HN 0.257 nan 8.360 nan 0.000 0.449 194 R N -0.260 120.322 120.500 0.137 0.000 2.115 194 R HA -0.195 4.145 4.340 0.000 0.000 0.239 194 R C 2.499 178.790 176.300 -0.014 0.000 1.133 194 R CA 1.852 57.953 56.100 0.002 0.000 0.935 194 R CB -0.640 29.586 30.300 -0.124 0.000 0.853 194 R HN 0.271 nan 8.270 nan 0.000 0.433 195 Y N 0.245 120.624 120.300 0.132 0.000 2.181 195 Y HA -0.225 4.325 4.550 0.000 0.000 0.288 195 Y C 2.578 178.523 175.900 0.074 0.000 1.146 195 Y CA 1.295 59.473 58.100 0.130 0.000 1.164 195 Y CB -0.413 38.175 38.460 0.212 0.000 0.982 195 Y HN 0.195 nan 8.280 nan 0.000 0.515 196 A N 0.420 123.368 122.820 0.214 0.000 1.902 196 A HA -0.243 4.077 4.320 0.000 0.000 0.217 196 A C 1.872 179.503 177.584 0.077 0.000 1.181 196 A CA 2.056 54.165 52.037 0.121 0.000 0.623 196 A CB -0.988 18.072 19.000 0.101 0.000 0.818 196 A HN 0.592 nan 8.150 nan 0.000 0.443 197 N N -0.476 118.262 118.700 0.063 0.000 2.364 197 N HA -0.078 4.662 4.740 0.000 0.000 0.183 197 N C 1.016 176.540 175.510 0.024 0.000 1.022 197 N CA 0.824 53.894 53.050 0.034 0.000 0.883 197 N CB -0.138 38.362 38.487 0.021 0.000 0.965 197 N HN 0.283 nan 8.380 nan 0.000 0.438 198 L N -0.331 120.909 121.223 0.027 0.000 2.478 198 L HA 0.188 4.528 4.340 0.000 0.000 0.223 198 L C 1.405 178.296 176.870 0.035 0.000 1.140 198 L CA 0.616 55.470 54.840 0.022 0.000 0.842 198 L CB -1.052 41.015 42.059 0.014 0.000 0.953 198 L HN 0.261 nan 8.230 nan 0.000 0.452 199 G N -0.505 108.321 108.800 0.044 0.000 2.198 199 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 199 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 199 G C 0.499 175.424 174.900 0.042 0.000 1.025 199 G CA 0.276 45.398 45.100 0.038 0.000 0.769 199 G HN 0.682 nan 8.290 nan 0.000 0.507 200 A N -0.198 122.665 122.820 0.072 0.000 2.366 200 A HA 0.674 4.994 4.320 0.000 0.000 0.272 200 A C 0.546 178.143 177.584 0.022 0.000 1.135 200 A CA -0.105 51.979 52.037 0.077 0.000 0.804 200 A CB 0.518 19.626 19.000 0.180 0.000 1.064 200 A HN 0.422 nan 8.150 nan 0.000 0.499 201 K N 2.577 122.958 120.400 -0.032 0.000 2.211 201 K HA 0.497 4.817 4.320 0.000 0.000 0.275 201 K C -0.487 175.987 176.600 -0.211 0.000 1.024 201 K CA 0.006 56.240 56.287 -0.088 0.000 0.887 201 K CB 1.127 33.592 32.500 -0.059 0.000 1.084 201 K HN 0.715 nan 8.250 nan 0.000 0.463 202 I N 0.840 121.227 120.570 -0.305 0.000 2.577 202 I HA 0.473 4.643 4.170 0.000 0.000 0.305 202 I C -2.048 173.888 176.117 -0.301 0.000 0.986 202 I CA -2.708 58.281 61.300 -0.519 0.000 1.189 202 I CB 0.911 38.383 38.000 -0.879 0.000 1.355 202 I HN 0.410 nan 8.210 nan 0.000 0.476 203 P HA 0.257 nan 4.420 nan 0.000 0.287 203 P C -0.409 176.803 177.300 -0.146 0.000 1.281 203 P CA -0.620 62.383 63.100 -0.161 0.000 0.781 203 P CB 1.220 32.846 31.700 -0.122 0.000 0.903 204 K N 1.602 121.924 120.400 -0.130 0.000 2.432 204 K HA 0.249 4.570 4.320 0.000 0.000 0.196 204 K C 0.788 177.269 176.600 -0.197 0.000 1.038 204 K CA 0.124 56.343 56.287 -0.113 0.000 0.986 204 K CB 0.085 32.548 32.500 -0.061 0.000 0.782 204 K HN 0.477 nan 8.250 nan 0.000 0.485 205 G N 1.015 109.616 108.800 -0.332 0.000 2.668 205 G HA2 0.454 4.414 3.960 0.000 0.000 0.284 205 G HA3 0.454 4.414 3.960 0.000 0.000 0.284 205 G C -1.187 173.396 174.900 -0.530 0.000 1.456 205 G CA -0.647 44.041 45.100 -0.687 0.000 1.214 205 G HN -0.008 nan 8.290 nan 0.000 0.568 206 V N 2.013 121.766 119.914 -0.268 0.000 2.966 206 V HA 0.757 4.877 4.120 0.000 0.000 0.317 206 V C -0.068 176.136 176.094 0.183 0.000 1.070 206 V CA -1.008 61.286 62.300 -0.011 0.000 1.008 206 V CB 2.036 33.889 31.823 0.050 0.000 1.070 206 V HN 0.734 nan 8.190 nan 0.000 0.457 207 L N 2.204 123.582 121.223 0.258 0.000 2.482 207 L HA 0.569 4.909 4.340 0.000 0.000 0.269 207 L C -1.407 175.580 176.870 0.195 0.000 0.967 207 L CA -0.395 54.628 54.840 0.305 0.000 0.851 207 L CB 1.543 43.818 42.059 0.360 0.000 1.242 207 L HN 0.504 nan 8.230 nan 0.000 0.404 208 L N 5.254 126.596 121.223 0.199 0.000 2.349 208 L HA 0.589 4.929 4.340 0.000 0.000 0.275 208 L C -0.234 176.710 176.870 0.123 0.000 1.115 208 L CA -0.063 54.872 54.840 0.158 0.000 0.820 208 L CB 1.569 43.742 42.059 0.191 0.000 1.135 208 L HN 0.369 nan 8.230 nan 0.000 0.445 209 V N 1.976 121.944 119.914 0.091 0.000 2.841 209 V HA 0.992 5.112 4.120 0.000 0.000 0.310 209 V C 0.004 176.131 176.094 0.056 0.000 1.090 209 V CA 0.344 62.683 62.300 0.065 0.000 0.930 209 V CB 1.755 33.608 31.823 0.050 0.000 1.014 209 V HN 0.930 nan 8.190 nan 0.000 0.425 210 G N 5.700 114.528 108.800 0.047 0.000 2.369 210 G HA2 0.233 4.193 3.960 0.000 0.000 0.293 210 G HA3 0.233 4.193 3.960 0.000 0.000 0.293 210 G C -3.425 171.498 174.900 0.039 0.000 1.301 210 G CA -0.574 44.551 45.100 0.041 0.000 0.913 210 G HN 0.600 nan 8.290 nan 0.000 0.540 211 P HA 0.261 nan 4.420 nan 0.000 0.266 211 P C -2.545 174.779 177.300 0.040 0.000 1.193 211 P CA -0.512 62.608 63.100 0.032 0.000 0.770 211 P CB -0.313 31.403 31.700 0.028 0.000 0.836 212 P HA 0.063 nan 4.420 nan 0.000 0.269 212 P C 0.722 178.048 177.300 0.044 0.000 1.209 212 P CA 0.912 64.039 63.100 0.046 0.000 0.776 212 P CB 0.010 31.732 31.700 0.037 0.000 0.876 213 G N 1.660 110.493 108.800 0.055 0.000 2.366 213 G HA2 -0.256 3.704 3.960 0.000 0.000 0.299 213 G HA3 -0.256 3.704 3.960 0.000 0.000 0.299 213 G C 0.639 175.565 174.900 0.043 0.000 1.020 213 G CA 0.605 45.733 45.100 0.048 0.000 1.026 213 G HN 0.636 nan 8.290 nan 0.000 0.512 214 T N -0.805 113.779 114.554 0.049 0.000 3.085 214 T HA 0.518 4.868 4.350 0.000 0.000 0.264 214 T C 1.213 175.940 174.700 0.046 0.000 1.019 214 T CA 1.417 63.543 62.100 0.043 0.000 0.910 214 T CB -0.512 68.381 68.868 0.041 0.000 1.059 214 T HN 2.243 nan 8.240 nan 0.000 0.542 215 G N 2.100 110.931 108.800 0.052 0.000 2.929 215 G HA2 -0.101 3.859 3.960 0.000 0.000 0.335 215 G HA3 -0.101 3.859 3.960 0.000 0.000 0.335 215 G C -0.026 174.907 174.900 0.055 0.000 1.054 215 G CA -0.051 45.077 45.100 0.047 0.000 1.067 215 G HN 0.409 nan 8.290 nan 0.000 0.472 216 K N 0.237 120.675 120.400 0.063 0.000 2.797 216 K HA 0.152 4.472 4.320 0.000 0.000 0.234 216 K C 2.332 178.959 176.600 0.045 0.000 1.805 216 K CA 0.513 56.859 56.287 0.097 0.000 1.052 216 K CB -0.499 32.099 32.500 0.163 0.000 2.129 216 K HN 0.274 nan 8.250 nan 0.000 0.412 217 T N 3.698 118.299 114.554 0.079 0.000 2.760 217 T HA -0.176 4.174 4.350 0.000 0.000 0.269 217 T C 1.815 176.378 174.700 -0.227 0.000 1.047 217 T CA 1.385 63.403 62.100 -0.137 0.000 1.139 217 T CB -0.274 68.653 68.868 0.098 0.000 0.855 217 T HN 0.029 nan 8.240 nan 0.000 0.471 218 L N 0.806 121.969 121.223 -0.100 0.000 1.943 218 L HA -0.017 4.323 4.340 0.000 0.000 0.215 218 L C 2.231 179.000 176.870 -0.168 0.000 1.074 218 L CA 1.593 56.363 54.840 -0.117 0.000 0.759 218 L CB -1.198 40.840 42.059 -0.034 0.000 0.888 218 L HN 0.186 nan 8.230 nan 0.000 0.433 219 L N 0.293 121.472 121.223 -0.074 0.000 1.941 219 L HA -0.260 4.080 4.340 0.000 0.000 0.224 219 L C 2.459 179.245 176.870 -0.141 0.000 1.081 219 L CA 2.597 57.429 54.840 -0.013 0.000 0.784 219 L CB -1.353 40.742 42.059 0.060 0.000 0.894 219 L HN 0.378 nan 8.230 nan 0.000 0.436 220 A N -1.646 121.066 122.820 -0.181 0.000 2.214 220 A HA -0.290 4.030 4.320 0.000 0.000 0.221 220 A C 2.257 179.506 177.584 -0.558 0.000 1.167 220 A CA 2.294 54.177 52.037 -0.258 0.000 0.670 220 A CB -0.630 18.147 19.000 -0.371 0.000 0.797 220 A HN 0.653 nan 8.150 nan 0.000 0.477 221 K N -1.490 118.492 120.400 -0.697 0.000 2.190 221 K HA 0.264 4.585 4.320 0.000 0.000 0.202 221 K C 2.425 178.642 176.600 -0.638 0.000 1.045 221 K CA 0.642 56.351 56.287 -0.964 0.000 0.976 221 K CB -0.160 31.840 32.500 -0.833 0.000 0.849 221 K HN 0.344 nan 8.250 nan 0.000 0.468 222 A N 1.499 124.009 122.820 -0.516 0.000 1.917 222 A HA -0.161 4.159 4.320 0.000 0.000 0.219 222 A C 2.311 179.406 177.584 -0.816 0.000 1.182 222 A CA 1.639 53.286 52.037 -0.649 0.000 0.633 222 A CB -0.909 17.715 19.000 -0.626 0.000 0.819 222 A HN 0.057 nan 8.150 nan 0.000 0.448 223 V N -0.272 119.305 119.914 -0.562 0.000 2.250 223 V HA -0.325 3.795 4.120 0.000 0.000 0.250 223 V C 2.921 178.811 176.094 -0.340 0.000 1.060 223 V CA 2.258 64.349 62.300 -0.349 0.000 1.030 223 V CB -1.201 30.575 31.823 -0.077 0.000 0.643 223 V HN 0.639 nan 8.190 nan 0.000 0.445 224 A N -0.186 122.436 122.820 -0.329 0.000 2.206 224 A HA 0.172 4.493 4.320 0.000 0.000 0.211 224 A C 2.198 179.571 177.584 -0.351 0.000 1.158 224 A CA 1.244 53.121 52.037 -0.267 0.000 0.761 224 A CB -0.707 18.188 19.000 -0.175 0.000 0.801 224 A HN 0.538 nan 8.150 nan 0.000 0.473 225 G N -0.166 108.358 108.800 -0.461 0.000 2.456 225 G HA2 -0.102 3.858 3.960 0.000 0.000 0.213 225 G HA3 -0.102 3.858 3.960 0.000 0.000 0.213 225 G C 1.334 175.869 174.900 -0.608 0.000 1.215 225 G CA 0.924 45.735 45.100 -0.482 0.000 0.805 225 G HN 0.467 nan 8.290 nan 0.000 0.537 226 E N 0.766 120.603 120.200 -0.605 0.000 2.058 226 E HA -0.030 4.320 4.350 0.000 0.000 0.194 226 E C 2.730 179.008 176.600 -0.537 0.000 0.997 226 E CA 1.286 57.362 56.400 -0.541 0.000 0.801 226 E CB -0.452 29.016 29.700 -0.388 0.000 0.746 226 E HN 0.341 nan 8.360 nan 0.000 0.450 227 A N 0.368 122.955 122.820 -0.388 0.000 2.178 227 A HA -0.191 4.129 4.320 0.000 0.000 0.218 227 A C 0.027 177.502 177.584 -0.181 0.000 1.157 227 A CA 1.088 52.975 52.037 -0.251 0.000 0.689 227 A CB -0.732 18.161 19.000 -0.179 0.000 0.787 227 A HN 0.449 nan 8.150 nan 0.000 0.465 228 H N -1.680 117.297 119.070 -0.154 0.000 2.684 228 H HA -0.160 4.396 4.556 0.000 0.000 0.309 228 H C 0.353 175.609 175.328 -0.121 0.000 1.102 228 H CA 0.929 56.899 56.048 -0.130 0.000 1.147 228 H CB -2.599 27.097 29.762 -0.111 0.000 1.391 228 H HN 0.642 nan 8.280 nan 0.000 0.398 229 V N -1.664 118.207 119.914 -0.072 0.000 2.716 229 V HA 0.544 4.664 4.120 0.000 0.000 0.304 229 V C -1.807 174.206 176.094 -0.135 0.000 1.053 229 V CA -2.043 60.202 62.300 -0.092 0.000 0.984 229 V CB 2.015 33.781 31.823 -0.096 0.000 1.021 229 V HN -0.114 nan 8.190 nan 0.000 0.467 230 P HA 0.131 nan 4.420 nan 0.000 0.269 230 P C -0.938 176.120 177.300 -0.403 0.000 1.215 230 P CA 0.163 63.045 63.100 -0.363 0.000 0.780 230 P CB 0.436 31.754 31.700 -0.637 0.000 0.898 231 F N 2.751 122.421 119.950 -0.466 0.000 2.530 231 F HA 0.397 4.924 4.527 0.000 0.000 0.318 231 F C -0.403 175.313 175.800 -0.141 0.000 1.356 231 F CA -1.475 56.355 58.000 -0.282 0.000 1.135 231 F CB -0.592 38.296 39.000 -0.187 0.000 1.315 231 F HN 0.054 nan 8.300 nan 0.000 0.549 232 F N 1.710 121.531 119.950 -0.215 0.000 2.474 232 F HA -0.019 4.508 4.527 0.000 0.000 0.375 232 F C 1.242 176.820 175.800 -0.370 0.000 1.090 232 F CA 0.129 57.986 58.000 -0.237 0.000 1.044 232 F CB -0.027 38.867 39.000 -0.177 0.000 1.018 232 F HN 0.190 nan 8.300 nan 0.000 0.560 233 S N 4.378 119.985 115.700 -0.155 0.000 2.525 233 S HA 0.540 5.010 4.470 0.000 0.000 0.278 233 S C -0.367 174.224 174.600 -0.015 0.000 1.234 233 S CA -0.767 57.345 58.200 -0.146 0.000 1.058 233 S CB 0.761 63.935 63.200 -0.042 0.000 0.983 233 S HN 0.514 nan 8.310 nan 0.000 0.495 234 M N 4.583 124.167 119.600 -0.027 0.000 2.383 234 M HA 0.600 5.080 4.480 0.000 0.000 0.325 234 M C 0.265 176.582 176.300 0.029 0.000 1.092 234 M CA -0.448 54.866 55.300 0.025 0.000 0.961 234 M CB 1.234 33.825 32.600 -0.015 0.000 1.672 234 M HN 0.644 nan 8.290 nan 0.000 0.438 235 G N 2.540 111.415 108.800 0.126 0.000 2.562 235 G HA2 0.356 4.316 3.960 0.000 0.000 0.233 235 G HA3 0.356 4.316 3.960 0.000 0.000 0.233 235 G C 0.432 175.385 174.900 0.087 0.000 1.266 235 G CA -0.016 45.159 45.100 0.125 0.000 0.852 235 G HN 1.021 nan 8.290 nan 0.000 0.581 236 G N 0.366 109.188 108.800 0.036 0.000 2.620 236 G HA2 0.199 4.160 3.960 0.000 0.000 0.200 236 G HA3 0.199 4.160 3.960 0.000 0.000 0.200 236 G C 1.201 176.138 174.900 0.062 0.000 1.710 236 G CA 0.671 45.765 45.100 -0.011 0.000 0.919 236 G HN 1.317 nan 8.290 nan 0.000 0.455 237 S N -0.278 115.449 115.700 0.045 0.000 3.716 237 S HA 0.418 4.888 4.470 0.000 0.000 0.254 237 S C 0.234 174.886 174.600 0.087 0.000 1.209 237 S CA 0.398 58.634 58.200 0.061 0.000 1.026 237 S CB 0.683 63.898 63.200 0.025 0.000 1.625 237 S HN 0.383 nan 8.310 nan 0.000 0.500 238 S N 1.194 116.995 115.700 0.168 0.000 3.029 238 S HA 0.410 4.880 4.470 0.000 0.000 0.244 238 S C -0.528 174.101 174.600 0.048 0.000 0.814 238 S CA -0.518 57.743 58.200 0.101 0.000 1.148 238 S CB -0.241 63.007 63.200 0.080 0.000 1.253 238 S HN 0.630 nan 8.310 nan 0.000 0.555 239 F N 0.811 120.751 119.950 -0.017 0.000 2.915 239 F HA 0.444 4.971 4.527 0.000 0.000 0.347 239 F C 1.014 176.802 175.800 -0.020 0.000 1.104 239 F CA -0.195 57.796 58.000 -0.015 0.000 1.126 239 F CB 0.657 39.646 39.000 -0.017 0.000 1.145 239 F HN 0.375 nan 8.300 nan 0.000 0.541 240 I N -2.820 117.819 120.570 0.114 0.000 4.433 240 I HA 0.258 4.428 4.170 0.000 0.000 0.322 240 I C 0.891 177.001 176.117 -0.012 0.000 1.284 240 I CA 0.122 61.450 61.300 0.047 0.000 1.269 240 I CB 0.033 38.055 38.000 0.036 0.000 1.219 240 I HN -0.155 nan 8.210 nan 0.000 0.436 241 E N 1.812 122.001 120.200 -0.019 0.000 2.359 241 E HA 0.300 4.650 4.350 0.000 0.000 0.187 241 E C 0.047 176.600 176.600 -0.078 0.000 1.081 241 E CA 0.242 56.608 56.400 -0.056 0.000 0.929 241 E CB -0.357 29.321 29.700 -0.036 0.000 1.086 241 E HN 0.505 nan 8.360 nan 0.000 0.462 242 M N 0.093 119.655 119.600 -0.064 0.000 2.664 242 M HA 0.418 4.898 4.480 0.000 0.000 0.314 242 M C -0.350 175.930 176.300 -0.033 0.000 1.200 242 M CA -1.114 54.173 55.300 -0.022 0.000 0.916 242 M CB 1.298 33.901 32.600 0.004 0.000 1.717 242 M HN -0.076 nan 8.290 nan 0.000 0.470 243 F N 0.254 120.192 119.950 -0.019 0.000 2.290 243 F HA 0.065 4.593 4.527 0.000 0.000 0.282 243 F C 0.812 176.606 175.800 -0.010 0.000 1.251 243 F CA 0.094 58.086 58.000 -0.013 0.000 1.269 243 F CB 0.178 39.169 39.000 -0.014 0.000 1.455 243 F HN 0.211 nan 8.300 nan 0.000 0.501 244 V N 2.178 122.252 119.914 0.267 0.000 2.441 244 V HA 0.252 4.372 4.120 0.000 0.000 0.279 244 V C 0.676 176.826 176.094 0.093 0.000 0.990 244 V CA 0.618 62.998 62.300 0.134 0.000 1.116 244 V CB -0.418 31.477 31.823 0.119 0.000 0.977 244 V HN 0.996 nan 8.190 nan 0.000 0.470 245 G N 5.227 114.066 108.800 0.065 0.000 2.249 245 G HA2 -0.255 3.705 3.960 0.000 0.000 0.273 245 G HA3 -0.255 3.705 3.960 0.000 0.000 0.273 245 G C -0.262 174.663 174.900 0.041 0.000 1.036 245 G CA 0.568 45.695 45.100 0.046 0.000 0.824 245 G HN 0.939 nan 8.290 nan 0.000 0.504 246 L N 0.252 121.507 121.223 0.054 0.000 2.316 246 L HA 0.628 4.968 4.340 0.000 0.000 0.280 246 L C 0.898 177.765 176.870 -0.005 0.000 1.006 246 L CA 0.327 55.187 54.840 0.034 0.000 0.836 246 L CB 1.574 43.679 42.059 0.077 0.000 1.221 246 L HN 1.101 nan 8.230 nan 0.000 0.418 247 G N 2.980 111.750 108.800 -0.051 0.000 2.884 247 G HA2 0.065 4.025 3.960 0.000 0.000 0.261 247 G HA3 0.065 4.025 3.960 0.000 0.000 0.261 247 G C 0.054 174.936 174.900 -0.030 0.000 1.025 247 G CA 0.042 45.058 45.100 -0.141 0.000 1.228 247 G HN 0.940 nan 8.290 nan 0.000 0.558 248 A N 0.642 123.481 122.820 0.032 0.000 1.780 248 A HA 0.696 5.016 4.320 0.000 0.000 0.208 248 A C 1.961 179.644 177.584 0.166 0.000 1.761 248 A CA 1.337 53.445 52.037 0.119 0.000 1.183 248 A CB -0.156 18.884 19.000 0.067 0.000 1.162 248 A HN 2.059 nan 8.150 nan 0.000 0.472 249 S N -0.614 115.158 115.700 0.121 0.000 2.593 249 S HA 0.214 4.684 4.470 0.000 0.000 0.236 249 S C 1.252 175.936 174.600 0.141 0.000 0.991 249 S CA -0.033 58.235 58.200 0.113 0.000 0.963 249 S CB -0.225 63.013 63.200 0.063 0.000 0.865 249 S HN 0.430 nan 8.310 nan 0.000 0.488 250 R N 0.500 121.136 120.500 0.227 0.000 2.115 250 R HA 0.057 4.397 4.340 0.000 0.000 0.230 250 R C 1.511 177.979 176.300 0.280 0.000 1.111 250 R CA 1.315 57.565 56.100 0.250 0.000 0.976 250 R CB -0.476 29.971 30.300 0.245 0.000 0.870 250 R HN 0.366 nan 8.270 nan 0.000 0.445 251 V N 1.100 121.191 119.914 0.294 0.000 3.078 251 V HA -0.160 3.960 4.120 0.000 0.000 0.265 251 V C 2.322 178.476 176.094 0.099 0.000 1.122 251 V CA 1.298 63.643 62.300 0.075 0.000 1.141 251 V CB -0.592 31.149 31.823 -0.138 0.000 0.735 251 V HN 0.300 nan 8.190 nan 0.000 0.498 252 R N 0.141 120.692 120.500 0.085 0.000 2.105 252 R HA -0.056 4.285 4.340 0.000 0.000 0.214 252 R C 1.661 177.995 176.300 0.056 0.000 1.091 252 R CA 1.307 57.432 56.100 0.042 0.000 1.007 252 R CB -0.035 30.283 30.300 0.030 0.000 0.912 252 R HN 0.417 nan 8.270 nan 0.000 0.450 253 D N 1.215 121.646 120.400 0.052 0.000 2.224 253 D HA -0.119 4.521 4.640 0.000 0.000 0.205 253 D C 1.720 177.998 176.300 -0.036 0.000 0.965 253 D CA 0.472 54.478 54.000 0.010 0.000 0.852 253 D CB -0.041 40.761 40.800 0.002 0.000 0.947 253 D HN 0.143 nan 8.370 nan 0.000 0.494 254 L N -0.232 120.989 121.223 -0.005 0.000 1.961 254 L HA -0.039 4.301 4.340 0.000 0.000 0.210 254 L C 0.722 177.505 176.870 -0.145 0.000 1.072 254 L CA 1.517 56.302 54.840 -0.092 0.000 0.749 254 L CB -0.685 41.353 42.059 -0.034 0.000 0.889 254 L HN -0.119 nan 8.230 nan 0.000 0.432 255 F N 0.374 120.270 119.950 -0.091 0.000 2.626 255 F HA 0.107 4.634 4.527 0.000 0.000 0.374 255 F C 1.414 177.158 175.800 -0.094 0.000 1.184 255 F CA 0.602 58.544 58.000 -0.098 0.000 1.339 255 F CB -0.319 38.580 39.000 -0.169 0.000 1.730 255 F HN 0.350 nan 8.300 nan 0.000 0.650 256 E N -1.132 119.081 120.200 0.021 0.000 3.091 256 E HA -0.081 4.269 4.350 0.000 0.000 0.264 256 E C 1.972 178.551 176.600 -0.034 0.000 1.170 256 E CA 0.744 57.157 56.400 0.022 0.000 1.898 256 E CB -0.014 29.694 29.700 0.014 0.000 2.460 256 E HN 0.264 nan 8.360 nan 0.000 1.009 257 T N -0.602 113.865 114.554 -0.145 0.000 3.072 257 T HA 0.191 4.541 4.350 0.000 0.000 0.266 257 T C 1.590 176.119 174.700 -0.284 0.000 1.127 257 T CA 0.758 62.702 62.100 -0.260 0.000 1.107 257 T CB 0.172 68.774 68.868 -0.442 0.000 0.910 257 T HN 0.207 nan 8.240 nan 0.000 0.513 258 A N 2.607 125.340 122.820 -0.145 0.000 1.826 258 A HA 0.047 4.367 4.320 0.000 0.000 0.214 258 A C 2.364 180.044 177.584 0.159 0.000 1.212 258 A CA 1.339 53.477 52.037 0.168 0.000 0.605 258 A CB -0.709 18.291 19.000 0.001 0.000 0.861 258 A HN 0.442 nan 8.150 nan 0.000 0.447 259 K N -0.272 120.182 120.400 0.089 0.000 2.127 259 K HA -0.296 4.024 4.320 0.000 0.000 0.212 259 K C 2.186 178.846 176.600 0.100 0.000 1.050 259 K CA 2.237 58.586 56.287 0.103 0.000 0.929 259 K CB -0.204 32.366 32.500 0.116 0.000 0.715 259 K HN 0.528 nan 8.250 nan 0.000 0.457 260 K N 1.183 121.638 120.400 0.091 0.000 1.973 260 K HA -0.191 4.129 4.320 0.000 0.000 0.212 260 K C 1.101 177.764 176.600 0.106 0.000 1.047 260 K CA 1.846 58.184 56.287 0.084 0.000 0.937 260 K CB 0.066 32.601 32.500 0.058 0.000 0.721 260 K HN 0.212 nan 8.250 nan 0.000 0.440 261 Q N 0.703 120.602 119.800 0.164 0.000 2.579 261 Q HA 0.376 4.716 4.340 0.000 0.000 0.344 261 Q C -0.702 175.370 176.000 0.120 0.000 0.997 261 Q CA -0.579 55.312 55.803 0.145 0.000 0.991 261 Q CB 0.957 29.796 28.738 0.168 0.000 1.279 261 Q HN 0.196 nan 8.270 nan 0.000 0.420 262 A N 1.902 124.786 122.820 0.107 0.000 2.407 262 A HA 0.416 4.736 4.320 0.000 0.000 0.248 262 A C -2.125 175.488 177.584 0.047 0.000 1.082 262 A CA -1.293 50.785 52.037 0.069 0.000 0.785 262 A CB -0.120 18.926 19.000 0.076 0.000 1.020 262 A HN 0.251 nan 8.150 nan 0.000 0.489 263 P HA 0.196 nan 4.420 nan 0.000 0.263 263 P C -0.515 176.772 177.300 -0.023 0.000 1.195 263 P CA 0.419 63.528 63.100 0.015 0.000 0.762 263 P CB 0.613 32.321 31.700 0.013 0.000 0.799 264 S N 2.472 118.154 115.700 -0.030 0.000 2.564 264 S HA 0.613 5.083 4.470 0.000 0.000 0.274 264 S C -0.414 174.141 174.600 -0.075 0.000 1.124 264 S CA -1.012 57.126 58.200 -0.104 0.000 0.869 264 S CB 1.105 64.223 63.200 -0.137 0.000 1.105 264 S HN 0.194 nan 8.310 nan 0.000 0.472 265 I N 1.833 122.353 120.570 -0.084 0.000 2.428 265 I HA 0.354 4.524 4.170 0.000 0.000 0.289 265 I C -0.441 175.624 176.117 -0.087 0.000 1.019 265 I CA -0.636 60.654 61.300 -0.018 0.000 1.351 265 I CB 0.769 38.844 38.000 0.125 0.000 1.412 265 I HN 0.543 nan 8.210 nan 0.000 0.513 266 I N 5.870 126.391 120.570 -0.082 0.000 2.362 266 I HA 0.257 4.428 4.170 0.000 0.000 0.289 266 I C -0.512 175.597 176.117 -0.013 0.000 0.994 266 I CA -0.451 60.767 61.300 -0.138 0.000 1.158 266 I CB 1.477 39.278 38.000 -0.332 0.000 1.315 266 I HN 0.372 nan 8.210 nan 0.000 0.451 267 F N 7.855 127.612 119.950 -0.323 0.000 2.403 267 F HA 0.675 5.202 4.527 0.000 0.000 0.326 267 F C -0.367 175.369 175.800 -0.107 0.000 1.081 267 F CA -1.155 56.720 58.000 -0.208 0.000 1.041 267 F CB 1.120 39.882 39.000 -0.397 0.000 1.234 267 F HN 0.196 nan 8.300 nan 0.000 0.503 268 I N 4.087 124.165 120.570 -0.820 0.000 2.608 268 I HA 0.097 4.267 4.170 0.000 0.000 0.280 268 I C -1.613 173.992 176.117 -0.854 0.000 1.186 268 I CA -0.492 60.444 61.300 -0.606 0.000 1.081 268 I CB 1.189 39.058 38.000 -0.219 0.000 1.272 268 I HN 0.402 nan 8.210 nan 0.000 0.460 269 D N 5.549 125.493 120.400 -0.760 0.000 2.210 269 D HA 0.267 4.907 4.640 0.000 0.000 0.249 269 D C -0.078 176.100 176.300 -0.203 0.000 1.078 269 D CA 0.375 54.103 54.000 -0.453 0.000 0.875 269 D CB 1.122 41.801 40.800 -0.200 0.000 1.175 269 D HN 0.334 nan 8.370 nan 0.000 0.440 270 E N 1.719 121.845 120.200 -0.124 0.000 2.369 270 E HA -0.232 4.118 4.350 0.000 0.000 0.165 270 E C 0.687 177.218 176.600 -0.117 0.000 1.622 270 E CA 0.139 56.488 56.400 -0.085 0.000 0.660 270 E CB -1.213 28.459 29.700 -0.048 0.000 1.085 270 E HN 0.534 nan 8.360 nan 0.000 0.346 271 I N 1.290 121.776 120.570 -0.140 0.000 2.394 271 I HA -0.142 4.028 4.170 0.000 0.000 0.251 271 I C 0.671 176.701 176.117 -0.145 0.000 1.136 271 I CA 0.975 62.177 61.300 -0.164 0.000 1.425 271 I CB 0.018 37.896 38.000 -0.204 0.000 1.079 271 I HN 0.362 nan 8.210 nan 0.000 0.425 272 D N 1.408 121.738 120.400 -0.117 0.000 2.422 272 D HA 0.155 4.795 4.640 0.000 0.000 0.263 272 D C 0.595 176.852 176.300 -0.071 0.000 1.334 272 D CA 0.808 54.754 54.000 -0.091 0.000 1.105 272 D CB 0.505 41.263 40.800 -0.070 0.000 1.107 272 D HN 0.461 nan 8.370 nan 0.000 0.522 273 A N 2.230 125.005 122.820 -0.075 0.000 2.249 273 A HA 0.144 4.464 4.320 0.000 0.000 0.157 273 A C 1.236 178.790 177.584 -0.051 0.000 1.879 273 A CA 0.192 52.198 52.037 -0.052 0.000 1.424 273 A CB -0.150 18.821 19.000 -0.048 0.000 1.616 273 A HN 0.520 nan 8.150 nan 0.000 0.377 274 I N -4.448 116.076 120.570 -0.076 0.000 4.620 274 I HA 0.504 4.674 4.170 0.000 0.000 0.347 274 I C 0.960 177.024 176.117 -0.087 0.000 1.302 274 I CA 0.601 61.858 61.300 -0.072 0.000 1.277 274 I CB 0.929 38.881 38.000 -0.080 0.000 1.566 274 I HN 0.076 nan 8.210 nan 0.000 0.547 275 G N 1.459 110.196 108.800 -0.104 0.000 3.324 275 G HA2 0.261 4.221 3.960 0.000 0.000 0.251 275 G HA3 0.261 4.221 3.960 0.000 0.000 0.251 275 G C 0.501 175.342 174.900 -0.098 0.000 1.072 275 G CA -0.339 44.690 45.100 -0.119 0.000 0.787 275 G HN 0.128 nan 8.290 nan 0.000 0.537 288 D N 1.455 121.847 120.400 -0.012 0.000 3.057 288 D HA 0.194 4.834 4.640 0.000 0.000 0.246 288 D C -0.080 176.217 176.300 -0.006 0.000 1.238 288 D CA 0.035 54.030 54.000 -0.009 0.000 0.949 288 D CB -0.018 40.779 40.800 -0.005 0.000 1.086 288 D HN 0.439 nan 8.370 nan 0.000 0.487 289 E N 0.117 120.311 120.200 -0.010 0.000 3.466 289 E HA 0.349 4.699 4.350 0.000 0.000 0.265 289 E C 0.702 177.301 176.600 -0.002 0.000 1.291 289 E CA -0.529 55.869 56.400 -0.003 0.000 1.226 289 E CB 0.719 30.413 29.700 -0.009 0.000 1.404 289 E HN 0.148 nan 8.360 nan 0.000 0.697 290 R N -0.970 119.535 120.500 0.008 0.000 4.002 290 R HA -0.251 4.089 4.340 0.000 0.000 0.443 290 R C 0.879 177.172 176.300 -0.011 0.000 0.770 290 R CA 1.944 58.045 56.100 0.002 0.000 1.648 290 R CB -1.159 29.136 30.300 -0.010 0.000 2.287 290 R HN 0.523 nan 8.270 nan 0.000 0.454 291 E N 0.441 120.635 120.200 -0.010 0.000 2.501 291 E HA 0.019 4.369 4.350 0.000 0.000 0.200 291 E C 1.324 177.921 176.600 -0.005 0.000 1.016 291 E CA -0.048 56.342 56.400 -0.015 0.000 0.921 291 E CB 0.493 30.182 29.700 -0.018 0.000 1.034 291 E HN 0.264 nan 8.360 nan 0.000 0.468 292 Q N 0.375 120.180 119.800 0.008 0.000 1.994 292 Q HA -0.105 4.236 4.340 0.000 0.000 0.198 292 Q C 1.893 177.909 176.000 0.027 0.000 0.976 292 Q CA 2.316 58.132 55.803 0.021 0.000 0.828 292 Q CB 0.010 28.768 28.738 0.034 0.000 0.894 292 Q HN 0.121 nan 8.270 nan 0.000 0.432 293 T N 0.812 115.391 114.554 0.042 0.000 2.732 293 T HA -0.016 4.335 4.350 0.000 0.000 0.261 293 T C 0.666 175.348 174.700 -0.030 0.000 1.040 293 T CA 0.413 62.538 62.100 0.041 0.000 1.145 293 T CB -0.398 68.524 68.868 0.090 0.000 0.866 293 T HN 0.229 nan 8.240 nan 0.000 0.427 294 L N 2.173 123.368 121.223 -0.048 0.000 2.483 294 L HA 0.160 4.500 4.340 0.000 0.000 0.275 294 L C 1.168 178.009 176.870 -0.048 0.000 1.220 294 L CA 0.627 55.428 54.840 -0.066 0.000 0.833 294 L CB -0.103 41.916 42.059 -0.067 0.000 1.102 294 L HN 0.469 nan 8.230 nan 0.000 0.490 295 N N 0.151 118.817 118.700 -0.056 0.000 2.955 295 N HA -0.208 4.532 4.740 0.000 0.000 0.199 295 N C 0.772 176.253 175.510 -0.049 0.000 0.939 295 N CA 1.102 54.127 53.050 -0.042 0.000 1.028 295 N CB -0.606 37.867 38.487 -0.023 0.000 1.000 295 N HN 0.791 nan 8.380 nan 0.000 0.577 296 Q N 0.854 120.611 119.800 -0.071 0.000 2.471 296 Q HA 0.252 4.593 4.340 0.000 0.000 0.241 296 Q C 1.969 177.857 176.000 -0.187 0.000 0.886 296 Q CA 0.230 55.974 55.803 -0.098 0.000 0.953 296 Q CB 0.197 28.897 28.738 -0.063 0.000 1.108 296 Q HN 0.553 nan 8.270 nan 0.000 0.575 297 L N 0.761 121.879 121.223 -0.176 0.000 2.042 297 L HA -0.167 4.173 4.340 0.000 0.000 0.210 297 L C 1.648 178.352 176.870 -0.277 0.000 1.076 297 L CA 1.300 55.997 54.840 -0.239 0.000 0.749 297 L CB -0.095 41.874 42.059 -0.150 0.000 0.893 297 L HN 0.143 nan 8.230 nan 0.000 0.432 298 L N -0.665 120.457 121.223 -0.168 0.000 2.418 298 L HA 0.118 4.458 4.340 0.000 0.000 0.218 298 L C 2.494 179.282 176.870 -0.136 0.000 1.125 298 L CA 0.922 55.687 54.840 -0.125 0.000 0.835 298 L CB -0.887 41.136 42.059 -0.061 0.000 0.953 298 L HN 0.197 nan 8.230 nan 0.000 0.454 299 A N -0.649 122.078 122.820 -0.154 0.000 2.021 299 A HA -0.033 4.287 4.320 0.000 0.000 0.216 299 A C 2.275 179.730 177.584 -0.216 0.000 1.163 299 A CA 0.820 52.801 52.037 -0.093 0.000 0.676 299 A CB -0.095 18.882 19.000 -0.038 0.000 0.818 299 A HN 0.292 nan 8.150 nan 0.000 0.453 300 E N -0.396 119.496 120.200 -0.514 0.000 2.060 300 E HA 0.008 4.358 4.350 0.000 0.000 0.189 300 E C 1.707 177.889 176.600 -0.698 0.000 0.974 300 E CA 0.620 56.471 56.400 -0.915 0.000 0.808 300 E CB -0.315 28.739 29.700 -1.076 0.000 0.768 300 E HN 0.564 nan 8.360 nan 0.000 0.453 301 M N 1.339 120.536 119.600 -0.672 0.000 2.763 301 M HA -0.087 4.393 4.480 0.000 0.000 0.244 301 M C -0.342 175.885 176.300 -0.122 0.000 1.065 301 M CA 0.657 55.743 55.300 -0.357 0.000 1.070 301 M CB 0.020 32.479 32.600 -0.235 0.000 1.494 301 M HN -0.244 nan 8.290 nan 0.000 0.546 302 D N 0.334 120.689 120.400 -0.074 0.000 2.557 302 D HA 0.282 4.922 4.640 0.000 0.000 0.236 302 D C 1.225 177.586 176.300 0.101 0.000 1.154 302 D CA 0.295 54.310 54.000 0.026 0.000 0.985 302 D CB 0.205 41.033 40.800 0.046 0.000 1.010 302 D HN 0.442 nan 8.370 nan 0.000 0.516 303 G N 1.913 110.760 108.800 0.078 0.000 3.469 303 G HA2 -0.468 3.492 3.960 0.000 0.000 0.225 303 G HA3 -0.468 3.492 3.960 0.000 0.000 0.225 303 G C 1.044 176.067 174.900 0.205 0.000 1.403 303 G CA 0.758 45.921 45.100 0.105 0.000 1.265 303 G HN 0.518 nan 8.290 nan 0.000 0.625 304 F N -0.012 119.933 119.950 -0.009 0.000 2.945 304 F HA -0.156 4.371 4.527 0.000 0.000 0.334 304 F C 1.785 177.591 175.800 0.011 0.000 0.683 304 F CA 2.635 60.634 58.000 -0.002 0.000 1.044 304 F CB -1.187 37.816 39.000 0.004 0.000 1.478 304 F HN 2.169 nan 8.300 nan 0.000 0.324 305 G N 0.003 108.847 108.800 0.072 0.000 2.401 305 G HA2 -0.108 3.852 3.960 0.000 0.000 0.283 305 G HA3 -0.108 3.852 3.960 0.000 0.000 0.283 305 G C 0.767 175.703 174.900 0.061 0.000 1.117 305 G CA 0.875 45.989 45.100 0.023 0.000 1.051 305 G HN 1.403 nan 8.290 nan 0.000 0.510 306 S N 0.042 115.796 115.700 0.089 0.000 2.423 306 S HA -0.008 4.462 4.470 0.000 0.000 0.231 306 S C 1.611 176.249 174.600 0.064 0.000 1.014 306 S CA 1.240 59.495 58.200 0.092 0.000 0.965 306 S CB -0.122 63.136 63.200 0.096 0.000 0.785 306 S HN 1.119 nan 8.310 nan 0.000 0.495 307 E N 1.018 121.246 120.200 0.047 0.000 3.449 307 E HA -0.290 4.061 4.350 0.000 0.000 0.289 307 E C 0.593 177.217 176.600 0.041 0.000 0.870 307 E CA 1.514 57.936 56.400 0.037 0.000 0.946 307 E CB -1.673 28.044 29.700 0.029 0.000 1.476 307 E HN 0.725 nan 8.360 nan 0.000 0.466 308 N N -2.325 116.405 118.700 0.050 0.000 2.466 308 N HA -0.034 4.706 4.740 0.000 0.000 0.331 308 N C -0.300 175.247 175.510 0.061 0.000 1.149 308 N CA 0.593 53.675 53.050 0.054 0.000 2.034 308 N CB -0.466 38.052 38.487 0.052 0.000 2.182 308 N HN 0.130 nan 8.380 nan 0.000 1.142 309 A N 3.135 125.994 122.820 0.065 0.000 2.500 309 A HA 0.345 4.665 4.320 0.000 0.000 0.285 309 A C -2.308 175.319 177.584 0.072 0.000 1.183 309 A CA -0.124 51.957 52.037 0.073 0.000 0.851 309 A CB -0.384 18.668 19.000 0.087 0.000 1.091 309 A HN 0.048 nan 8.150 nan 0.000 0.521 310 P HA 0.504 nan 4.420 nan 0.000 0.301 310 P C -0.998 176.329 177.300 0.043 0.000 1.338 310 P CA -0.451 62.680 63.100 0.051 0.000 0.834 310 P CB 1.654 33.385 31.700 0.052 0.000 0.967 311 V N 5.170 125.107 119.914 0.039 0.000 2.462 311 V HA 0.316 4.436 4.120 0.000 0.000 0.288 311 V C 0.068 176.165 176.094 0.005 0.000 1.020 311 V CA -0.383 61.927 62.300 0.017 0.000 0.857 311 V CB 1.550 33.380 31.823 0.013 0.000 1.013 311 V HN 0.414 nan 8.190 nan 0.000 0.431 312 I N 4.904 125.472 120.570 -0.004 0.000 2.291 312 I HA 0.273 4.444 4.170 0.000 0.000 0.292 312 I C 0.193 176.301 176.117 -0.014 0.000 1.064 312 I CA -0.347 60.946 61.300 -0.012 0.000 1.269 312 I CB 1.625 39.636 38.000 0.018 0.000 1.418 312 I HN 0.464 nan 8.210 nan 0.000 0.485 313 V N 8.642 128.530 119.914 -0.043 0.000 2.339 313 V HA 0.351 4.471 4.120 0.000 0.000 0.261 313 V C 0.134 176.229 176.094 0.002 0.000 1.058 313 V CA -0.283 62.005 62.300 -0.019 0.000 0.897 313 V CB 0.101 31.944 31.823 0.035 0.000 1.052 313 V HN 0.531 nan 8.190 nan 0.000 0.480 314 L N 6.151 127.457 121.223 0.139 0.000 2.466 314 L HA 0.785 5.125 4.340 0.000 0.000 0.257 314 L C 0.475 177.561 176.870 0.359 0.000 1.189 314 L CA 0.267 55.255 54.840 0.248 0.000 0.813 314 L CB 0.941 43.187 42.059 0.311 0.000 1.118 314 L HN 0.751 nan 8.230 nan 0.000 0.471 315 A N 1.103 124.153 122.820 0.384 0.000 2.488 315 A HA 0.820 5.140 4.320 0.000 0.000 0.298 315 A C -1.151 176.543 177.584 0.182 0.000 1.044 315 A CA -0.423 51.755 52.037 0.236 0.000 0.693 315 A CB 1.664 20.860 19.000 0.326 0.000 1.272 315 A HN 0.716 nan 8.150 nan 0.000 0.402 316 A N 1.232 124.059 122.820 0.011 0.000 2.304 316 A HA 0.849 5.169 4.320 0.000 0.000 0.314 316 A C -0.226 177.356 177.584 -0.004 0.000 1.187 316 A CA -0.167 51.924 52.037 0.090 0.000 0.810 316 A CB 1.100 20.249 19.000 0.249 0.000 1.183 316 A HN 1.460 nan 8.150 nan 0.000 0.487 317 T N 0.857 115.423 114.554 0.020 0.000 2.909 317 T HA 0.440 4.790 4.350 0.000 0.000 0.299 317 T C 0.037 174.744 174.700 0.013 0.000 1.073 317 T CA -0.541 61.553 62.100 -0.009 0.000 0.999 317 T CB 0.912 69.752 68.868 -0.045 0.000 1.098 317 T HN 0.619 nan 8.240 nan 0.000 0.477 318 N N 1.802 120.506 118.700 0.006 0.000 2.214 318 N HA 0.245 4.985 4.740 0.000 0.000 0.214 318 N C -0.131 175.381 175.510 0.004 0.000 1.132 318 N CA -0.280 52.778 53.050 0.013 0.000 0.856 318 N CB 0.511 39.009 38.487 0.018 0.000 1.020 318 N HN 0.132 nan 8.380 nan 0.000 0.509 319 R N 0.977 121.474 120.500 -0.006 0.000 2.718 319 R HA 0.170 4.510 4.340 0.000 0.000 0.266 319 R C -2.238 174.052 176.300 -0.016 0.000 1.776 319 R CA -1.076 55.018 56.100 -0.010 0.000 1.567 319 R CB 1.201 31.492 30.300 -0.015 0.000 1.336 319 R HN 0.101 nan 8.270 nan 0.000 0.619 320 P HA -0.168 nan 4.420 nan 0.000 0.221 320 P C 1.012 178.303 177.300 -0.015 0.000 1.150 320 P CA 1.108 64.201 63.100 -0.013 0.000 0.800 320 P CB 0.428 32.129 31.700 0.002 0.000 0.787 321 E N 1.756 121.950 120.200 -0.010 0.000 2.077 321 E HA -0.146 4.205 4.350 0.000 0.000 0.193 321 E C 1.315 177.905 176.600 -0.016 0.000 0.989 321 E CA 0.889 57.283 56.400 -0.010 0.000 0.800 321 E CB -1.098 28.599 29.700 -0.006 0.000 0.746 321 E HN 0.396 nan 8.360 nan 0.000 0.452 322 I N -0.275 120.283 120.570 -0.020 0.000 2.268 322 I HA 0.494 4.665 4.170 0.000 0.000 0.290 322 I C -0.685 175.411 176.117 -0.036 0.000 1.125 322 I CA -0.606 60.679 61.300 -0.025 0.000 1.236 322 I CB 0.105 38.092 38.000 -0.022 0.000 1.469 322 I HN -0.103 nan 8.210 nan 0.000 0.512 323 L N 4.296 125.495 121.223 -0.041 0.000 2.588 323 L HA 0.260 4.601 4.340 0.000 0.000 0.263 323 L C -0.762 176.075 176.870 -0.056 0.000 0.935 323 L CA -0.579 54.226 54.840 -0.059 0.000 0.891 323 L CB 2.347 44.361 42.059 -0.076 0.000 1.318 323 L HN 0.455 nan 8.230 nan 0.000 0.409 324 D N 6.096 126.460 120.400 -0.060 0.000 2.479 324 D HA 0.024 4.664 4.640 0.000 0.000 0.257 324 D C -1.677 174.587 176.300 -0.060 0.000 1.230 324 D CA -0.918 53.051 54.000 -0.053 0.000 0.912 324 D CB 0.940 41.708 40.800 -0.054 0.000 1.130 324 D HN 0.159 nan 8.370 nan 0.000 0.515 325 P HA 0.095 nan 4.420 nan 0.000 0.254 325 P C 0.282 177.566 177.300 -0.027 0.000 1.631 325 P CA -0.028 63.050 63.100 -0.036 0.000 0.861 325 P CB 0.191 31.880 31.700 -0.019 0.000 1.663 326 A N 0.096 122.893 122.820 -0.038 0.000 2.021 326 A HA 0.005 4.325 4.320 0.000 0.000 0.216 326 A C 2.047 179.617 177.584 -0.024 0.000 1.163 326 A CA 0.649 52.669 52.037 -0.027 0.000 0.676 326 A CB -0.879 18.101 19.000 -0.033 0.000 0.818 326 A HN 0.224 nan 8.150 nan 0.000 0.453 327 L N -1.726 119.457 121.223 -0.068 0.000 2.217 327 L HA -0.061 4.279 4.340 0.000 0.000 0.211 327 L C 2.228 179.108 176.870 0.015 0.000 1.107 327 L CA 0.780 55.564 54.840 -0.094 0.000 0.783 327 L CB -0.479 41.373 42.059 -0.345 0.000 0.919 327 L HN 0.260 nan 8.230 nan 0.000 0.442 328 M N -0.681 118.918 119.600 -0.002 0.000 2.558 328 M HA 0.031 4.511 4.480 0.000 0.000 0.255 328 M C 1.027 177.370 176.300 0.072 0.000 1.113 328 M CA 0.493 55.828 55.300 0.058 0.000 1.097 328 M CB -0.404 32.206 32.600 0.017 0.000 1.426 328 M HN -0.004 nan 8.290 nan 0.000 0.488 329 R N 2.050 122.581 120.500 0.052 0.000 2.504 329 R HA 0.019 4.359 4.340 0.000 0.000 0.291 329 R C -2.310 174.023 176.300 0.056 0.000 0.974 329 R CA -1.194 54.932 56.100 0.042 0.000 1.077 329 R CB 0.045 30.361 30.300 0.028 0.000 0.926 329 R HN -0.019 nan 8.270 nan 0.000 0.407 330 P HA -0.024 nan 4.420 nan 0.000 0.261 330 P C 0.095 177.410 177.300 0.025 0.000 1.183 330 P CA 1.117 64.237 63.100 0.032 0.000 0.761 330 P CB 0.731 32.444 31.700 0.021 0.000 0.785 331 G N 2.600 111.412 108.800 0.019 0.000 2.205 331 G HA2 -0.165 3.795 3.960 0.000 0.000 0.180 331 G HA3 -0.165 3.795 3.960 0.000 0.000 0.180 331 G C 0.690 175.599 174.900 0.015 0.000 1.004 331 G CA -0.331 44.776 45.100 0.012 0.000 0.670 331 G HN 0.504 nan 8.290 nan 0.000 0.496 332 R N -1.436 119.086 120.500 0.036 0.000 3.161 332 R HA 0.384 4.724 4.340 0.000 0.000 0.104 332 R C -0.136 176.165 176.300 0.001 0.000 1.197 332 R CA -0.138 56.005 56.100 0.073 0.000 0.965 332 R CB -0.254 30.172 30.300 0.211 0.000 0.892 332 R HN 0.158 nan 8.270 nan 0.000 0.388 333 F N 3.504 123.457 119.950 0.004 0.000 2.640 333 F HA 0.244 4.771 4.527 0.000 0.000 0.331 333 F C 0.632 176.439 175.800 0.012 0.000 1.200 333 F CA -0.301 57.707 58.000 0.014 0.000 1.278 333 F CB 0.104 39.111 39.000 0.012 0.000 1.571 333 F HN 0.064 nan 8.300 nan 0.000 0.576 334 D N 2.189 122.624 120.400 0.060 0.000 2.370 334 D HA -0.030 4.610 4.640 0.000 0.000 0.256 334 D C 0.353 176.680 176.300 0.045 0.000 1.197 334 D CA 0.501 54.527 54.000 0.042 0.000 0.922 334 D CB 0.114 40.913 40.800 -0.001 0.000 0.911 334 D HN 0.505 nan 8.370 nan 0.000 0.517 335 R N -1.205 119.342 120.500 0.078 0.000 3.681 335 R HA 0.286 4.626 4.340 0.000 0.000 0.252 335 R C -1.889 174.477 176.300 0.109 0.000 1.000 335 R CA -0.845 55.300 56.100 0.074 0.000 1.056 335 R CB 0.359 30.688 30.300 0.048 0.000 1.243 335 R HN -0.279 nan 8.270 nan 0.000 0.549 336 Q N 1.567 121.424 119.800 0.095 0.000 2.290 336 Q HA 0.391 4.731 4.340 0.000 0.000 0.269 336 Q C -0.922 175.126 176.000 0.081 0.000 1.016 336 Q CA -0.830 55.037 55.803 0.106 0.000 0.754 336 Q CB 2.888 31.684 28.738 0.096 0.000 1.247 336 Q HN 0.471 nan 8.270 nan 0.000 0.451 337 V N 3.265 123.232 119.914 0.087 0.000 2.555 337 V HA 0.235 4.356 4.120 0.000 0.000 0.286 337 V C -0.179 175.953 176.094 0.064 0.000 1.044 337 V CA -0.506 61.835 62.300 0.068 0.000 1.026 337 V CB 0.300 32.165 31.823 0.069 0.000 0.981 337 V HN 0.578 nan 8.190 nan 0.000 0.480 338 L N 5.530 126.782 121.223 0.047 0.000 2.289 338 L HA 0.653 4.993 4.340 0.000 0.000 0.285 338 L C -0.160 176.732 176.870 0.037 0.000 1.049 338 L CA 0.266 55.131 54.840 0.042 0.000 0.804 338 L CB 1.629 43.707 42.059 0.033 0.000 1.195 338 L HN 0.519 nan 8.230 nan 0.000 0.428 339 V N 2.932 122.871 119.914 0.041 0.000 2.760 339 V HA 0.648 4.769 4.120 0.000 0.000 0.309 339 V C -1.482 174.633 176.094 0.035 0.000 1.077 339 V CA -0.285 62.036 62.300 0.036 0.000 0.910 339 V CB 2.182 34.030 31.823 0.041 0.000 1.008 339 V HN 0.806 nan 8.190 nan 0.000 0.424 340 D N 2.990 123.408 120.400 0.029 0.000 2.531 340 D HA 0.443 5.083 4.640 0.000 0.000 0.244 340 D C -0.651 175.664 176.300 0.026 0.000 1.090 340 D CA -0.617 53.399 54.000 0.027 0.000 0.989 340 D CB 2.222 43.036 40.800 0.024 0.000 1.433 340 D HN 0.597 nan 8.370 nan 0.000 0.492 341 K N 1.635 122.050 120.400 0.025 0.000 2.569 341 K HA 0.072 4.392 4.320 0.000 0.000 0.280 341 K C -1.784 174.830 176.600 0.024 0.000 0.984 341 K CA -0.382 55.919 56.287 0.024 0.000 1.064 341 K CB -0.108 32.406 32.500 0.024 0.000 0.866 341 K HN 0.315 nan 8.250 nan 0.000 0.492 342 P HA 0.047 nan 4.420 nan 0.000 0.289 342 P C -0.800 176.518 177.300 0.030 0.000 1.299 342 P CA -0.289 62.823 63.100 0.021 0.000 0.766 342 P CB 0.595 32.301 31.700 0.011 0.000 1.226 343 D N -1.103 119.320 120.400 0.038 0.000 2.538 343 D HA 0.065 4.705 4.640 0.000 0.000 0.262 343 D C 1.194 177.550 176.300 0.093 0.000 1.186 343 D CA -0.457 53.587 54.000 0.074 0.000 1.090 343 D CB -0.279 40.574 40.800 0.088 0.000 1.187 343 D HN 0.239 nan 8.370 nan 0.000 0.614 344 F N 0.893 120.847 119.950 0.007 0.000 2.022 344 F HA -0.112 4.415 4.527 0.000 0.000 0.293 344 F C 2.064 177.869 175.800 0.008 0.000 1.142 344 F CA 1.634 59.638 58.000 0.007 0.000 1.177 344 F CB -0.477 38.527 39.000 0.006 0.000 0.982 344 F HN 0.130 nan 8.300 nan 0.000 0.473 345 N N 0.366 119.155 118.700 0.147 0.000 2.585 345 N HA -0.063 4.677 4.740 0.000 0.000 0.188 345 N C 1.590 177.078 175.510 -0.036 0.000 1.102 345 N CA 0.984 54.043 53.050 0.015 0.000 0.920 345 N CB -0.496 38.061 38.487 0.117 0.000 0.963 345 N HN 0.446 nan 8.380 nan 0.000 0.447 346 G N -1.176 107.615 108.800 -0.015 0.000 2.777 346 G HA2 -0.085 3.875 3.960 0.000 0.000 0.211 346 G HA3 -0.085 3.875 3.960 0.000 0.000 0.211 346 G C 1.832 176.702 174.900 -0.050 0.000 1.149 346 G CA -0.001 45.088 45.100 -0.018 0.000 0.785 346 G HN 0.184 nan 8.290 nan 0.000 0.536 347 R N -0.155 120.275 120.500 -0.117 0.000 2.064 347 R HA 0.181 4.521 4.340 0.000 0.000 0.221 347 R C 2.621 178.832 176.300 -0.150 0.000 1.136 347 R CA 0.604 56.623 56.100 -0.135 0.000 0.980 347 R CB -0.799 29.382 30.300 -0.199 0.000 0.876 347 R HN 0.093 nan 8.270 nan 0.000 0.437 348 V N 2.707 122.478 119.914 -0.239 0.000 2.453 348 V HA -0.302 3.818 4.120 0.000 0.000 0.252 348 V C 2.113 178.150 176.094 -0.095 0.000 1.068 348 V CA 2.341 64.530 62.300 -0.184 0.000 1.070 348 V CB -0.690 31.002 31.823 -0.219 0.000 0.664 348 V HN 0.565 nan 8.190 nan 0.000 0.461 349 E N 0.257 120.411 120.200 -0.077 0.000 2.072 349 E HA -0.202 4.148 4.350 0.000 0.000 0.191 349 E C 2.150 178.731 176.600 -0.032 0.000 0.985 349 E CA 1.651 58.023 56.400 -0.046 0.000 0.801 349 E CB -0.341 29.338 29.700 -0.035 0.000 0.750 349 E HN 0.492 nan 8.360 nan 0.000 0.452 350 I N 0.767 121.327 120.570 -0.017 0.000 2.252 350 I HA -0.186 3.985 4.170 0.000 0.000 0.245 350 I C 2.370 178.525 176.117 0.063 0.000 1.102 350 I CA 0.840 62.158 61.300 0.030 0.000 1.385 350 I CB -1.019 37.014 38.000 0.055 0.000 1.064 350 I HN 0.158 nan 8.210 nan 0.000 0.414 351 L N 0.844 122.084 121.223 0.028 0.000 2.027 351 L HA -0.093 4.247 4.340 0.000 0.000 0.206 351 L C 2.499 179.382 176.870 0.021 0.000 1.074 351 L CA 1.515 56.378 54.840 0.039 0.000 0.745 351 L CB -1.319 40.736 42.059 -0.006 0.000 0.898 351 L HN 0.203 nan 8.230 nan 0.000 0.433 352 K N -0.369 120.023 120.400 -0.013 0.000 2.144 352 K HA -0.223 4.098 4.320 0.000 0.000 0.209 352 K C 1.917 178.498 176.600 -0.031 0.000 1.047 352 K CA 1.831 58.105 56.287 -0.022 0.000 0.927 352 K CB -0.079 32.402 32.500 -0.031 0.000 0.716 352 K HN 0.179 nan 8.250 nan 0.000 0.454 353 V N 0.097 119.977 119.914 -0.056 0.000 2.244 353 V HA -0.219 3.901 4.120 0.000 0.000 0.244 353 V C 2.096 178.105 176.094 -0.140 0.000 1.042 353 V CA 1.690 63.912 62.300 -0.131 0.000 1.006 353 V CB -0.627 31.060 31.823 -0.227 0.000 0.641 353 V HN 0.393 nan 8.190 nan 0.000 0.446 354 H N -1.263 117.793 119.070 -0.023 0.000 2.559 354 H HA 0.104 4.661 4.556 0.000 0.000 0.273 354 H C 1.955 177.271 175.328 -0.020 0.000 1.000 354 H CA 0.982 57.018 56.048 -0.021 0.000 1.195 354 H CB 0.266 30.016 29.762 -0.020 0.000 1.368 354 H HN 0.346 nan 8.280 nan 0.000 0.592 355 I N 0.826 121.441 120.570 0.076 0.000 3.428 355 I HA -0.052 4.119 4.170 0.000 0.000 0.286 355 I C 0.594 176.721 176.117 0.017 0.000 1.287 355 I CA 0.382 61.705 61.300 0.038 0.000 1.396 355 I CB 0.022 38.034 38.000 0.021 0.000 1.062 355 I HN -0.102 nan 8.210 nan 0.000 0.471 356 K N 0.114 120.518 120.400 0.006 0.000 2.319 356 K HA 0.357 4.678 4.320 0.000 0.000 0.265 356 K C 1.213 177.813 176.600 0.000 0.000 1.000 356 K CA 0.656 56.940 56.287 -0.006 0.000 0.943 356 K CB 0.091 32.577 32.500 -0.023 0.000 0.950 356 K HN 0.246 nan 8.250 nan 0.000 0.485 357 G N 0.125 108.923 108.800 -0.004 0.000 2.212 357 G HA2 -0.252 3.708 3.960 0.000 0.000 0.266 357 G HA3 -0.252 3.708 3.960 0.000 0.000 0.266 357 G C 0.095 174.993 174.900 -0.004 0.000 0.978 357 G CA 0.222 45.320 45.100 -0.004 0.000 0.632 357 G HN 0.378 nan 8.290 nan 0.000 0.537 358 V N 0.301 120.214 119.914 -0.002 0.000 2.567 358 V HA 0.529 4.649 4.120 0.000 0.000 0.289 358 V C 0.821 176.910 176.094 -0.008 0.000 1.049 358 V CA -0.346 61.950 62.300 -0.007 0.000 0.969 358 V CB 1.749 33.570 31.823 -0.004 0.000 0.995 358 V HN 0.265 nan 8.190 nan 0.000 0.471 359 K N 4.048 124.440 120.400 -0.014 0.000 2.187 359 K HA 0.393 4.713 4.320 0.000 0.000 0.242 359 K C -0.304 176.291 176.600 -0.008 0.000 1.179 359 K CA -0.039 56.242 56.287 -0.011 0.000 1.097 359 K CB -0.630 31.861 32.500 -0.015 0.000 1.634 359 K HN 0.551 nan 8.250 nan 0.000 0.335 360 L N 0.733 121.956 121.223 -0.001 0.000 2.475 360 L HA 0.257 4.597 4.340 0.000 0.000 0.212 360 L C 1.079 177.958 176.870 0.014 0.000 1.204 360 L CA 0.055 54.900 54.840 0.008 0.000 0.843 360 L CB 0.477 42.542 42.059 0.010 0.000 1.360 360 L HN 0.508 nan 8.230 nan 0.000 0.527 361 A N -0.751 122.082 122.820 0.022 0.000 2.635 361 A HA 0.167 4.488 4.320 0.000 0.000 0.279 361 A C 1.003 178.600 177.584 0.020 0.000 1.122 361 A CA 0.020 52.072 52.037 0.025 0.000 0.965 361 A CB -0.236 18.788 19.000 0.041 0.000 1.221 361 A HN 0.840 nan 8.150 nan 0.000 0.566 362 N N 0.384 119.094 118.700 0.016 0.000 2.886 362 N HA -0.307 4.433 4.740 0.000 0.000 0.223 362 N C 0.468 175.987 175.510 0.015 0.000 0.828 362 N CA 2.341 55.399 53.050 0.014 0.000 1.180 362 N CB -1.141 37.352 38.487 0.011 0.000 0.972 362 N HN 0.772 nan 8.380 nan 0.000 0.616 363 D N 0.264 120.675 120.400 0.018 0.000 2.328 363 D HA 0.138 4.778 4.640 0.000 0.000 0.226 363 D C 0.385 176.697 176.300 0.020 0.000 1.066 363 D CA -0.022 53.989 54.000 0.018 0.000 0.861 363 D CB 0.044 40.853 40.800 0.016 0.000 0.912 363 D HN 0.106 nan 8.370 nan 0.000 0.521 364 V N 1.561 121.489 119.914 0.022 0.000 2.381 364 V HA 0.004 4.124 4.120 0.000 0.000 0.257 364 V C 0.424 176.529 176.094 0.018 0.000 1.057 364 V CA -0.404 61.910 62.300 0.023 0.000 1.013 364 V CB -0.445 31.392 31.823 0.024 0.000 1.069 364 V HN 0.295 nan 8.190 nan 0.000 0.484 365 N N 3.759 122.470 118.700 0.019 0.000 2.415 365 N HA 0.121 4.861 4.740 0.000 0.000 0.250 365 N C 0.871 176.389 175.510 0.014 0.000 1.127 365 N CA -0.652 52.410 53.050 0.020 0.000 0.945 365 N CB 0.702 39.205 38.487 0.026 0.000 1.196 365 N HN 0.577 nan 8.380 nan 0.000 0.499 366 L N 4.124 125.350 121.223 0.004 0.000 2.240 366 L HA -0.022 4.318 4.340 0.000 0.000 0.211 366 L C 1.850 178.695 176.870 -0.042 0.000 1.106 366 L CA 1.654 56.483 54.840 -0.018 0.000 0.793 366 L CB -0.132 41.913 42.059 -0.023 0.000 0.927 366 L HN 0.615 nan 8.230 nan 0.000 0.446 367 Q N -0.754 119.039 119.800 -0.011 0.000 2.230 367 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 367 Q C 2.052 178.099 176.000 0.078 0.000 0.963 367 Q CA 1.289 57.099 55.803 0.012 0.000 0.866 367 Q CB -0.171 28.641 28.738 0.123 0.000 0.931 367 Q HN 0.593 nan 8.270 nan 0.000 0.452 368 E N -0.054 120.183 120.200 0.062 0.000 2.152 368 E HA -0.117 4.233 4.350 0.000 0.000 0.192 368 E C 1.536 178.165 176.600 0.049 0.000 0.983 368 E CA 0.864 57.307 56.400 0.071 0.000 0.818 368 E CB 0.277 30.006 29.700 0.048 0.000 0.758 368 E HN 0.210 nan 8.360 nan 0.000 0.467 369 V N 1.325 121.246 119.914 0.012 0.000 2.358 369 V HA -0.208 3.912 4.120 0.000 0.000 0.246 369 V C 2.489 178.566 176.094 -0.029 0.000 1.047 369 V CA 1.633 63.930 62.300 -0.006 0.000 1.035 369 V CB -0.818 30.994 31.823 -0.018 0.000 0.658 369 V HN 0.381 nan 8.190 nan 0.000 0.452 370 A N -0.039 122.719 122.820 -0.103 0.000 2.076 370 A HA -0.249 4.071 4.320 0.000 0.000 0.220 370 A C 2.160 179.729 177.584 -0.026 0.000 1.160 370 A CA 2.286 54.163 52.037 -0.266 0.000 0.653 370 A CB -0.358 18.187 19.000 -0.758 0.000 0.801 370 A HN 0.546 nan 8.150 nan 0.000 0.455 371 K N -0.173 120.333 120.400 0.177 0.000 2.025 371 K HA 0.171 4.491 4.320 0.000 0.000 0.211 371 K C 1.658 178.334 176.600 0.126 0.000 1.029 371 K CA 1.035 57.477 56.287 0.258 0.000 0.948 371 K CB -0.713 31.918 32.500 0.217 0.000 0.768 371 K HN 0.263 nan 8.250 nan 0.000 0.446 372 L N 0.722 121.994 121.223 0.081 0.000 2.054 372 L HA -0.212 4.129 4.340 0.000 0.000 0.220 372 L C 0.603 177.497 176.870 0.040 0.000 1.081 372 L CA 1.467 56.336 54.840 0.049 0.000 0.780 372 L CB -0.862 41.217 42.059 0.034 0.000 0.893 372 L HN 0.248 nan 8.230 nan 0.000 0.438 373 T N 0.448 115.020 114.554 0.031 0.000 2.743 373 T HA 0.675 5.026 4.350 0.000 0.000 0.292 373 T C -0.226 174.489 174.700 0.026 0.000 0.972 373 T CA -0.145 61.966 62.100 0.019 0.000 0.967 373 T CB 1.191 70.058 68.868 -0.000 0.000 0.926 373 T HN 0.316 nan 8.240 nan 0.000 0.459 374 A N 1.828 124.670 122.820 0.036 0.000 2.532 374 A HA 0.739 5.059 4.320 0.000 0.000 0.296 374 A C 0.792 178.399 177.584 0.039 0.000 1.058 374 A CA -0.091 51.976 52.037 0.051 0.000 0.729 374 A CB 0.808 19.863 19.000 0.091 0.000 1.285 374 A HN 1.239 nan 8.150 nan 0.000 0.396 375 G N 0.125 108.946 108.800 0.035 0.000 2.234 375 G HA2 -0.086 3.874 3.960 0.000 0.000 0.235 375 G HA3 -0.086 3.874 3.960 0.000 0.000 0.235 375 G C -0.100 174.813 174.900 0.021 0.000 0.997 375 G CA 0.354 45.471 45.100 0.028 0.000 0.623 375 G HN 1.234 nan 8.290 nan 0.000 0.514 376 L N 1.767 123.000 121.223 0.016 0.000 2.350 376 L HA 0.781 5.121 4.340 0.000 0.000 0.275 376 L C 1.190 178.066 176.870 0.010 0.000 1.099 376 L CA 0.201 55.047 54.840 0.011 0.000 0.808 376 L CB 1.050 43.112 42.059 0.005 0.000 1.149 376 L HN 0.495 nan 8.230 nan 0.000 0.442 377 A N 1.870 124.697 122.820 0.011 0.000 2.429 377 A HA 0.382 4.702 4.320 0.000 0.000 0.242 377 A C 1.484 179.075 177.584 0.011 0.000 1.088 377 A CA 0.323 52.369 52.037 0.014 0.000 0.784 377 A CB -0.332 18.679 19.000 0.018 0.000 1.038 377 A HN 0.953 nan 8.150 nan 0.000 0.501 378 G N -0.310 108.503 108.800 0.021 0.000 2.462 378 G HA2 0.027 3.987 3.960 0.000 0.000 0.220 378 G HA3 0.027 3.987 3.960 0.000 0.000 0.220 378 G C 1.412 176.322 174.900 0.017 0.000 1.121 378 G CA 1.492 46.611 45.100 0.032 0.000 0.758 378 G HN 1.217 nan 8.290 nan 0.000 0.559 379 A N 1.135 123.957 122.820 0.004 0.000 1.897 379 A HA 0.019 4.339 4.320 0.000 0.000 0.215 379 A C 2.070 179.616 177.584 -0.064 0.000 1.181 379 A CA 1.909 53.929 52.037 -0.027 0.000 0.620 379 A CB -0.231 18.768 19.000 -0.002 0.000 0.821 379 A HN 0.265 nan 8.150 nan 0.000 0.443 380 D N 0.262 120.639 120.400 -0.037 0.000 2.144 380 D HA -0.082 4.559 4.640 0.000 0.000 0.200 380 D C 1.857 178.125 176.300 -0.055 0.000 0.978 380 D CA 0.793 54.770 54.000 -0.039 0.000 0.833 380 D CB -0.403 40.387 40.800 -0.017 0.000 0.961 380 D HN 0.428 nan 8.370 nan 0.000 0.470 381 L N 0.633 121.826 121.223 -0.050 0.000 2.131 381 L HA -0.145 4.196 4.340 0.000 0.000 0.210 381 L C 2.435 179.241 176.870 -0.107 0.000 1.092 381 L CA 1.004 55.813 54.840 -0.051 0.000 0.759 381 L CB -0.339 41.709 42.059 -0.018 0.000 0.903 381 L HN -0.005 nan 8.230 nan 0.000 0.435 382 A N 0.155 122.838 122.820 -0.229 0.000 1.855 382 A HA -0.196 4.124 4.320 0.000 0.000 0.215 382 A C 2.075 179.481 177.584 -0.295 0.000 1.191 382 A CA 1.654 53.365 52.037 -0.542 0.000 0.613 382 A CB -0.596 17.828 19.000 -0.960 0.000 0.829 382 A HN 0.419 nan 8.150 nan 0.000 0.442 383 N N 0.143 118.728 118.700 -0.192 0.000 2.094 383 N HA -0.165 4.576 4.740 0.000 0.000 0.191 383 N C 1.697 177.163 175.510 -0.073 0.000 1.023 383 N CA 1.803 54.788 53.050 -0.109 0.000 0.857 383 N CB -0.436 38.008 38.487 -0.072 0.000 1.013 383 N HN 0.570 nan 8.380 nan 0.000 0.426 384 I N 1.065 121.597 120.570 -0.064 0.000 2.315 384 I HA -0.193 3.977 4.170 0.000 0.000 0.248 384 I C 2.009 178.111 176.117 -0.026 0.000 1.117 384 I CA 0.801 62.080 61.300 -0.034 0.000 1.404 384 I CB -0.131 37.854 38.000 -0.025 0.000 1.071 384 I HN 0.033 nan 8.210 nan 0.000 0.419 385 I N 0.542 121.089 120.570 -0.038 0.000 2.493 385 I HA -0.253 3.917 4.170 0.000 0.000 0.254 385 I C 2.220 178.325 176.117 -0.021 0.000 1.160 385 I CA 1.030 62.319 61.300 -0.018 0.000 1.445 385 I CB -0.448 37.551 38.000 -0.001 0.000 1.086 385 I HN 0.301 nan 8.210 nan 0.000 0.433 386 N N 1.103 119.781 118.700 -0.037 0.000 2.083 386 N HA -0.191 4.550 4.740 0.000 0.000 0.190 386 N C 1.745 177.239 175.510 -0.027 0.000 1.047 386 N CA 1.437 54.468 53.050 -0.032 0.000 0.845 386 N CB -0.072 38.391 38.487 -0.040 0.000 1.025 386 N HN 0.074 nan 8.380 nan 0.000 0.428 387 E N 0.357 120.543 120.200 -0.023 0.000 2.095 387 E HA -0.246 4.104 4.350 0.000 0.000 0.212 387 E C 1.823 178.420 176.600 -0.006 0.000 1.044 387 E CA 1.997 58.390 56.400 -0.011 0.000 0.857 387 E CB -0.749 28.948 29.700 -0.006 0.000 0.764 387 E HN 0.457 nan 8.360 nan 0.000 0.462 388 A N 0.403 123.225 122.820 0.003 0.000 1.869 388 A HA -0.257 4.063 4.320 0.000 0.000 0.218 388 A C 2.400 179.948 177.584 -0.060 0.000 1.203 388 A CA 2.958 55.005 52.037 0.017 0.000 0.638 388 A CB -1.225 17.797 19.000 0.036 0.000 0.831 388 A HN 0.391 nan 8.150 nan 0.000 0.450 389 A N -1.213 121.569 122.820 -0.063 0.000 1.968 389 A HA 0.162 4.482 4.320 0.000 0.000 0.217 389 A C 2.193 179.722 177.584 -0.091 0.000 1.169 389 A CA 1.193 53.172 52.037 -0.096 0.000 0.638 389 A CB -0.429 18.536 19.000 -0.057 0.000 0.812 389 A HN 0.493 nan 8.150 nan 0.000 0.446 390 L N -1.030 120.159 121.223 -0.057 0.000 1.950 390 L HA -0.105 4.236 4.340 0.000 0.000 0.210 390 L C 2.220 179.063 176.870 -0.045 0.000 1.079 390 L CA 1.423 56.237 54.840 -0.042 0.000 0.754 390 L CB -0.365 41.679 42.059 -0.025 0.000 0.889 390 L HN 0.446 nan 8.230 nan 0.000 0.433 391 L N -0.021 121.186 121.223 -0.028 0.000 2.740 391 L HA -0.096 4.245 4.340 0.000 0.000 0.242 391 L C 1.734 178.592 176.870 -0.020 0.000 1.175 391 L CA 1.311 56.149 54.840 -0.003 0.000 0.859 391 L CB -0.528 41.549 42.059 0.029 0.000 0.992 391 L HN 0.244 nan 8.230 nan 0.000 0.454 392 A N -1.528 121.204 122.820 -0.146 0.000 1.963 392 A HA 0.313 4.634 4.320 0.000 0.000 0.207 392 A C 2.188 179.666 177.584 -0.176 0.000 1.243 392 A CA 0.492 52.315 52.037 -0.357 0.000 0.728 392 A CB -0.872 17.694 19.000 -0.723 0.000 0.895 392 A HN 0.379 nan 8.150 nan 0.000 0.467 393 G N 0.082 108.810 108.800 -0.119 0.000 2.470 393 G HA2 -0.171 3.790 3.960 0.000 0.000 0.220 393 G HA3 -0.171 3.790 3.960 0.000 0.000 0.220 393 G C 1.647 176.526 174.900 -0.035 0.000 1.121 393 G CA 0.765 45.825 45.100 -0.066 0.000 0.766 393 G HN 0.513 nan 8.290 nan 0.000 0.553 394 R N 0.566 121.050 120.500 -0.027 0.000 2.082 394 R HA -0.083 4.257 4.340 0.000 0.000 0.234 394 R C 2.064 178.366 176.300 0.004 0.000 1.136 394 R CA 1.469 57.565 56.100 -0.007 0.000 0.935 394 R CB -0.501 29.801 30.300 0.002 0.000 0.842 394 R HN 0.228 nan 8.270 nan 0.000 0.430 395 N N 0.858 119.568 118.700 0.016 0.000 2.573 395 N HA -0.142 4.598 4.740 0.000 0.000 0.187 395 N C 0.353 175.876 175.510 0.022 0.000 1.107 395 N CA 0.567 53.636 53.050 0.032 0.000 0.918 395 N CB -0.385 38.145 38.487 0.072 0.000 0.966 395 N HN 0.273 nan 8.380 nan 0.000 0.448 396 N N 0.479 119.181 118.700 0.005 0.000 2.800 396 N HA -0.208 4.532 4.740 0.000 0.000 0.250 396 N C -1.151 174.362 175.510 0.005 0.000 1.078 396 N CA 0.424 53.474 53.050 -0.000 0.000 0.804 396 N CB -1.488 37.002 38.487 0.004 0.000 1.135 396 N HN 0.438 nan 8.380 nan 0.000 0.565 397 Q N 1.002 120.808 119.800 0.012 0.000 2.300 397 Q HA 0.045 4.386 4.340 0.000 0.000 0.262 397 Q C 0.030 176.023 176.000 -0.011 0.000 1.109 397 Q CA 0.307 56.126 55.803 0.026 0.000 0.905 397 Q CB 0.299 29.094 28.738 0.096 0.000 1.280 397 Q HN 0.186 nan 8.270 nan 0.000 0.426 398 K N 3.135 123.534 120.400 -0.001 0.000 2.278 398 K HA 0.019 4.340 4.320 0.000 0.000 0.237 398 K C 0.249 176.846 176.600 -0.005 0.000 1.229 398 K CA 0.135 56.416 56.287 -0.011 0.000 1.155 398 K CB 0.422 32.919 32.500 -0.004 0.000 1.590 398 K HN 0.514 nan 8.250 nan 0.000 0.290 399 E N -0.353 119.837 120.200 -0.017 0.000 2.067 399 E HA -0.035 4.315 4.350 0.000 0.000 0.219 399 E C -0.445 176.153 176.600 -0.003 0.000 1.054 399 E CA 0.231 56.634 56.400 0.005 0.000 1.472 399 E CB 0.618 30.345 29.700 0.045 0.000 3.768 399 E HN 0.124 nan 8.360 nan 0.000 1.006 400 V N 4.231 124.102 119.914 -0.071 0.000 5.580 400 V HA -0.312 3.809 4.120 0.000 0.000 0.301 400 V C 0.479 176.629 176.094 0.094 0.000 0.703 400 V CA 1.764 64.013 62.300 -0.084 0.000 1.110 400 V CB -1.827 29.937 31.823 -0.098 0.000 1.297 400 V HN 0.278 nan 8.190 nan 0.000 0.440 401 R N 2.580 123.261 120.500 0.302 0.000 2.797 401 R HA 0.656 4.996 4.340 0.000 0.000 0.251 401 R C 1.109 177.495 176.300 0.142 0.000 1.107 401 R CA -0.570 55.636 56.100 0.177 0.000 1.084 401 R CB 0.825 31.201 30.300 0.127 0.000 1.205 401 R HN 0.241 nan 8.270 nan 0.000 0.515 402 Q N 0.519 120.358 119.800 0.066 0.000 2.217 402 Q HA -0.312 4.028 4.340 0.000 0.000 0.209 402 Q C 2.084 178.093 176.000 0.016 0.000 0.988 402 Q CA 2.506 58.332 55.803 0.039 0.000 0.878 402 Q CB -0.189 28.562 28.738 0.022 0.000 0.909 402 Q HN 0.762 nan 8.270 nan 0.000 0.424 403 Q N -1.060 118.722 119.800 -0.029 0.000 2.045 403 Q HA -0.274 4.066 4.340 0.000 0.000 0.206 403 Q C 1.764 177.684 176.000 -0.133 0.000 0.991 403 Q CA 1.882 57.616 55.803 -0.115 0.000 0.851 403 Q CB -0.299 28.315 28.738 -0.206 0.000 0.911 403 Q HN 0.697 nan 8.270 nan 0.000 0.418 404 H N 0.050 119.121 119.070 0.001 0.000 2.357 404 H HA -0.108 4.449 4.556 0.000 0.000 0.301 404 H C 2.344 177.671 175.328 -0.001 0.000 1.082 404 H CA 1.176 57.224 56.048 -0.000 0.000 1.342 404 H CB -0.034 29.728 29.762 -0.001 0.000 1.389 404 H HN 0.257 nan 8.280 nan 0.000 0.511 405 L N 1.079 122.382 121.223 0.132 0.000 1.978 405 L HA -0.230 4.110 4.340 0.000 0.000 0.218 405 L C 2.536 179.430 176.870 0.040 0.000 1.075 405 L CA 1.895 56.775 54.840 0.067 0.000 0.767 405 L CB -0.945 41.142 42.059 0.047 0.000 0.890 405 L HN 0.246 nan 8.230 nan 0.000 0.434 406 K N 0.299 120.715 120.400 0.026 0.000 2.155 406 K HA -0.186 4.134 4.320 0.000 0.000 0.203 406 K C 1.901 178.505 176.600 0.008 0.000 1.052 406 K CA 1.164 57.458 56.287 0.012 0.000 0.948 406 K CB -0.093 32.410 32.500 0.004 0.000 0.728 406 K HN 0.092 nan 8.250 nan 0.000 0.448 407 E N 0.538 120.741 120.200 0.005 0.000 2.097 407 E HA -0.137 4.213 4.350 0.000 0.000 0.196 407 E C 0.961 177.575 176.600 0.022 0.000 1.000 407 E CA 1.387 57.790 56.400 0.006 0.000 0.804 407 E CB -0.455 29.248 29.700 0.006 0.000 0.740 407 E HN 0.434 nan 8.360 nan 0.000 0.454 408 A N -0.279 122.562 122.820 0.035 0.000 2.845 408 A HA -0.007 4.313 4.320 0.000 0.000 0.232 408 A C 0.885 178.478 177.584 0.014 0.000 1.378 408 A CA 0.708 52.760 52.037 0.025 0.000 1.130 408 A CB -0.655 18.359 19.000 0.024 0.000 1.412 408 A HN 0.487 nan 8.150 nan 0.000 0.673 409 V N -0.186 119.734 119.914 0.009 0.000 5.257 409 V HA -0.216 3.904 4.120 0.000 0.000 0.265 409 V C 0.589 176.687 176.094 0.007 0.000 0.646 409 V CA 1.772 64.076 62.300 0.007 0.000 0.650 409 V CB -2.182 29.646 31.823 0.009 0.000 0.424 409 V HN 0.805 nan 8.190 nan 0.000 0.862 410 E N 0.218 120.422 120.200 0.006 0.000 2.598 410 E HA 0.218 4.569 4.350 0.000 0.000 0.233 410 E C 1.202 177.805 176.600 0.005 0.000 1.173 410 E CA -0.398 56.006 56.400 0.007 0.000 1.473 410 E CB 0.251 29.956 29.700 0.009 0.000 1.398 410 E HN 0.592 nan 8.360 nan 0.000 0.431 411 R N -1.523 118.979 120.500 0.004 0.000 2.596 411 R HA 0.362 4.702 4.340 0.000 0.000 0.106 411 R C 1.330 177.633 176.300 0.005 0.000 1.264 411 R CA 0.421 56.523 56.100 0.004 0.000 1.064 411 R CB -0.912 29.389 30.300 0.002 0.000 0.912 411 R HN 0.231 nan 8.270 nan 0.000 0.396 412 G N 1.514 110.317 108.800 0.005 0.000 2.562 412 G HA2 -0.337 3.623 3.960 0.000 0.000 0.241 412 G HA3 -0.337 3.623 3.960 0.000 0.000 0.241 412 G C 0.074 174.977 174.900 0.005 0.000 1.120 412 G CA 0.729 45.833 45.100 0.006 0.000 0.673 412 G HN 0.482 nan 8.290 nan 0.000 0.519 413 I N -1.230 119.343 120.570 0.004 0.000 8.813 413 I HA -0.046 4.124 4.170 0.000 0.000 0.126 413 I C 1.602 177.722 176.117 0.004 0.000 1.855 413 I CA 0.806 62.109 61.300 0.004 0.000 2.050 413 I CB -1.701 36.301 38.000 0.004 0.000 3.888 413 I HN 1.365 nan 8.210 nan 0.000 0.173 414 A N 5.603 128.425 122.820 0.004 0.000 1.851 414 A HA 0.272 4.592 4.320 0.000 0.000 0.216 414 A C 2.377 179.963 177.584 0.004 0.000 1.195 414 A CA 2.491 54.530 52.037 0.004 0.000 0.622 414 A CB -1.038 17.964 19.000 0.003 0.000 0.831 414 A HN 2.620 nan 8.150 nan 0.000 0.444 415 G N -1.725 107.078 108.800 0.004 0.000 2.180 415 G HA2 -0.255 3.705 3.960 0.000 0.000 0.263 415 G HA3 -0.255 3.705 3.960 0.000 0.000 0.263 415 G C 0.147 175.049 174.900 0.004 0.000 0.989 415 G CA 0.552 45.654 45.100 0.004 0.000 0.692 415 G HN 0.556 nan 8.290 nan 0.000 0.526 416 L N 1.423 122.648 121.223 0.003 0.000 2.361 416 L HA 0.323 4.663 4.340 0.000 0.000 0.278 416 L C 1.495 178.366 176.870 0.002 0.000 1.113 416 L CA -0.770 54.072 54.840 0.003 0.000 0.849 416 L CB 0.533 42.593 42.059 0.002 0.000 1.155 416 L HN 0.466 nan 8.230 nan 0.000 0.452 417 E N 5.141 125.342 120.200 0.002 0.000 4.068 417 E HA 0.245 4.596 4.350 0.000 0.000 0.355 417 E C -0.486 176.115 176.600 0.001 0.000 1.511 417 E CA -0.121 56.280 56.400 0.002 0.000 1.957 417 E CB 0.622 30.322 29.700 0.001 0.000 1.345 417 E HN 0.259 nan 8.360 nan 0.000 0.796 418 K N 0.000 120.400 120.400 0.001 0.000 2.780 418 K HA 0.000 4.320 4.320 0.000 0.000 0.191 418 K CA 0.000 56.287 56.287 0.000 0.000 0.838 418 K CB 0.000 32.500 32.500 0.001 0.000 1.064 418 K HN 0.000 nan 8.250 nan 0.000 0.543