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 3dl2_1_A DATA FIRST_RESID 169 DATA SEQUENCE GSSKSXXXXX XXTVNKITVV GGGELGIACT LAISAKGIAD RLVLLDLSEG DATA SEQUENCE TKGATMDLEI FNLPNVEISK DLSASAHSKV VIFTVNSXXX XQSYLDVVQS DATA SEQUENCE NVDMFRALVP ALGHYSQHSV LLVASQPVEI MTYVTWKLST FPANRVIGIG DATA SEQUENCE CNLDSQRLQY IITNVLKAQT SGKEVWVIGE QGEDKVLTWS GXEEVVSHTS DATA SEQUENCE QVQLSNRAME LLRVKGQRSW SVGLSVADMV DSIVNNKKKV HSVSALAKGY DATA SEQUENCE YDINSEVFLS LPCILGTNGV SEVIKTTLXX DTVTEKLQSS ASSIHSLQQQ DATA SEQUENCE LKL 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 169 G HA2 0.000 nan 3.960 nan 0.000 0.244 169 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 169 G C 0.000 174.900 174.900 -0.000 0.000 0.946 169 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 170 S N -0.141 115.559 115.700 -0.000 0.000 2.575 170 S HA 0.515 4.985 4.470 -0.001 0.000 0.237 170 S C 0.715 175.315 174.600 -0.000 0.000 0.975 170 S CA 0.821 59.021 58.200 -0.000 0.000 0.960 170 S CB 0.445 63.645 63.200 -0.000 0.000 0.822 170 S HN 0.820 nan 8.310 nan 0.000 0.472 171 S N 1.550 117.250 115.700 -0.000 0.000 2.576 171 S HA 0.404 4.873 4.470 -0.001 0.000 0.276 171 S C -0.143 174.457 174.600 -0.000 0.000 1.339 171 S CA -0.301 57.899 58.200 -0.000 0.000 1.039 171 S CB 0.460 63.659 63.200 -0.000 0.000 0.902 171 S HN 0.537 nan 8.310 nan 0.000 0.516 172 K N 1.751 122.151 120.400 -0.000 0.000 2.280 172 K HA 0.697 5.017 4.320 -0.001 0.000 0.234 172 K C -0.008 176.592 176.600 -0.001 0.000 1.028 172 K CA -0.762 55.525 56.287 -0.001 0.000 0.882 172 K CB 1.452 33.952 32.500 -0.001 0.000 1.194 172 K HN 0.811 nan 8.250 nan 0.000 0.458 182 V N 2.824 122.740 119.914 0.002 0.000 2.350 182 V HA 0.336 4.455 4.120 -0.001 0.000 0.276 182 V C 0.160 176.264 176.094 0.017 0.000 1.028 182 V CA -0.756 61.549 62.300 0.008 0.000 0.860 182 V CB 0.898 32.725 31.823 0.006 0.000 0.990 182 V HN 0.843 nan 8.190 nan 0.000 0.453 183 N N 4.545 123.256 118.700 0.018 0.000 2.448 183 N HA 0.176 4.915 4.740 -0.001 0.000 0.250 183 N C -0.193 175.332 175.510 0.025 0.000 1.136 183 N CA -0.213 52.852 53.050 0.024 0.000 0.953 183 N CB 0.541 39.041 38.487 0.022 0.000 1.251 183 N HN 0.567 nan 8.380 nan 0.000 0.502 184 K N 3.276 123.695 120.400 0.032 0.000 2.201 184 K HA 0.412 4.731 4.320 -0.001 0.000 0.278 184 K C -0.954 175.660 176.600 0.024 0.000 1.027 184 K CA -0.323 55.982 56.287 0.030 0.000 0.909 184 K CB 0.709 33.235 32.500 0.044 0.000 1.062 184 K HN 0.381 nan 8.250 nan 0.000 0.465 185 I N 2.841 123.416 120.570 0.009 0.000 2.498 185 I HA 0.190 4.360 4.170 -0.001 0.000 0.290 185 I C -0.658 175.443 176.117 -0.027 0.000 1.032 185 I CA -0.725 60.573 61.300 -0.003 0.000 1.073 185 I CB 2.484 40.484 38.000 0.000 0.000 1.251 185 I HN 0.554 nan 8.210 nan 0.000 0.426 186 T N 5.275 119.797 114.554 -0.053 0.000 2.779 186 T HA 0.439 4.788 4.350 -0.001 0.000 0.280 186 T C -0.290 174.332 174.700 -0.130 0.000 0.987 186 T CA -0.451 61.592 62.100 -0.095 0.000 0.966 186 T CB 1.566 70.359 68.868 -0.124 0.000 0.933 186 T HN 0.156 nan 8.240 nan 0.000 0.442 187 V N 4.473 124.320 119.914 -0.112 0.000 2.383 187 V HA 0.299 4.419 4.120 -0.001 0.000 0.275 187 V C 0.113 176.112 176.094 -0.158 0.000 1.036 187 V CA -0.731 61.496 62.300 -0.120 0.000 0.889 187 V CB 1.408 33.194 31.823 -0.062 0.000 0.985 187 V HN 0.693 nan 8.190 nan 0.000 0.459 188 V N 4.716 124.488 119.914 -0.236 0.000 2.348 188 V HA 0.839 4.958 4.120 -0.001 0.000 0.270 188 V C 0.660 176.677 176.094 -0.128 0.000 1.037 188 V CA 0.394 62.546 62.300 -0.248 0.000 0.872 188 V CB 0.423 31.956 31.823 -0.484 0.000 1.002 188 V HN 1.253 nan 8.190 nan 0.000 0.464 189 G N 3.592 112.343 108.800 -0.082 0.000 3.014 189 G HA2 0.240 4.200 3.960 -0.001 0.000 0.683 189 G HA3 0.240 4.200 3.960 -0.001 0.000 0.683 189 G C 0.138 175.023 174.900 -0.023 0.000 1.271 189 G CA -0.440 44.638 45.100 -0.035 0.000 0.843 189 G HN 1.094 nan 8.290 nan 0.000 0.612 190 G N 0.306 109.098 108.800 -0.013 0.000 3.502 190 G HA2 0.634 4.594 3.960 -0.001 0.000 0.267 190 G HA3 0.634 4.594 3.960 -0.001 0.000 0.267 190 G C 0.968 175.869 174.900 0.003 0.000 1.090 190 G CA 1.052 46.147 45.100 -0.007 0.000 0.795 190 G HN 1.341 nan 8.290 nan 0.000 0.535 191 G N -0.335 108.471 108.800 0.009 0.000 2.588 191 G HA2 0.264 4.224 3.960 -0.001 0.000 0.278 191 G HA3 0.264 4.224 3.960 -0.001 0.000 0.278 191 G C 0.750 175.662 174.900 0.019 0.000 1.307 191 G CA -0.275 44.834 45.100 0.016 0.000 1.016 191 G HN 0.236 nan 8.290 nan 0.000 0.503 192 E N -1.154 119.061 120.200 0.025 0.000 2.097 192 E HA -0.193 4.156 4.350 -0.001 0.000 0.196 192 E C 2.439 179.063 176.600 0.040 0.000 1.000 192 E CA 1.015 57.434 56.400 0.033 0.000 0.804 192 E CB -0.133 29.591 29.700 0.041 0.000 0.740 192 E HN 0.290 nan 8.360 nan 0.000 0.454 193 L N 0.576 121.822 121.223 0.038 0.000 2.046 193 L HA -0.061 4.279 4.340 -0.001 0.000 0.208 193 L C 2.175 179.064 176.870 0.032 0.000 1.077 193 L CA 2.205 57.068 54.840 0.038 0.000 0.747 193 L CB -0.910 41.172 42.059 0.037 0.000 0.896 193 L HN 0.086 nan 8.230 nan 0.000 0.432 194 G N -0.136 108.678 108.800 0.023 0.000 2.418 194 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.217 194 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.217 194 G C 1.519 176.427 174.900 0.012 0.000 1.158 194 G CA 0.907 46.013 45.100 0.010 0.000 0.771 194 G HN 0.357 nan 8.290 nan 0.000 0.545 195 I N 1.924 122.505 120.570 0.017 0.000 2.226 195 I HA -0.118 4.052 4.170 -0.001 0.000 0.245 195 I C 3.262 179.396 176.117 0.029 0.000 1.100 195 I CA 1.160 62.470 61.300 0.017 0.000 1.374 195 I CB -1.376 36.629 38.000 0.009 0.000 1.057 195 I HN 0.260 nan 8.210 nan 0.000 0.413 196 A N 0.238 123.085 122.820 0.044 0.000 1.883 196 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 196 A C 2.621 180.242 177.584 0.061 0.000 1.186 196 A CA 1.992 54.071 52.037 0.070 0.000 0.624 196 A CB -1.207 17.853 19.000 0.100 0.000 0.822 196 A HN 0.506 nan 8.150 nan 0.000 0.444 197 C N -1.100 118.226 119.300 0.044 0.000 2.413 197 C HA -0.097 4.362 4.460 -0.001 0.000 0.276 197 C C 3.058 178.067 174.990 0.031 0.000 1.236 197 C CA 1.570 60.609 59.018 0.034 0.000 1.735 197 C CB -1.586 26.165 27.740 0.019 0.000 2.031 197 C HN 0.659 nan 8.230 nan 0.000 0.474 198 T N 1.548 116.118 114.554 0.026 0.000 2.684 198 T HA -0.159 4.190 4.350 -0.001 0.000 0.267 198 T C 1.711 176.437 174.700 0.043 0.000 1.036 198 T CA 1.415 63.532 62.100 0.028 0.000 1.148 198 T CB -0.347 68.536 68.868 0.025 0.000 0.863 198 T HN 0.465 nan 8.240 nan 0.000 0.436 199 L N 0.482 121.732 121.223 0.045 0.000 2.056 199 L HA -0.027 4.313 4.340 -0.001 0.000 0.207 199 L C 3.043 179.946 176.870 0.056 0.000 1.078 199 L CA 1.086 55.957 54.840 0.052 0.000 0.749 199 L CB -0.633 41.444 42.059 0.030 0.000 0.901 199 L HN 0.253 nan 8.230 nan 0.000 0.433 200 A N 0.284 123.139 122.820 0.058 0.000 1.898 200 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 200 A C 2.192 179.808 177.584 0.052 0.000 1.181 200 A CA 1.411 53.486 52.037 0.062 0.000 0.620 200 A CB -0.595 18.449 19.000 0.073 0.000 0.819 200 A HN 0.332 nan 8.150 nan 0.000 0.442 201 I N -0.158 120.439 120.570 0.045 0.000 2.226 201 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 201 I C 2.653 178.793 176.117 0.039 0.000 1.100 201 I CA 1.472 62.794 61.300 0.038 0.000 1.374 201 I CB -0.225 37.792 38.000 0.028 0.000 1.057 201 I HN 0.232 nan 8.210 nan 0.000 0.413 202 S N 0.816 116.543 115.700 0.045 0.000 2.368 202 S HA -0.140 4.330 4.470 -0.001 0.000 0.224 202 S C 2.287 176.918 174.600 0.051 0.000 1.029 202 S CA 1.192 59.422 58.200 0.049 0.000 0.988 202 S CB -0.417 62.823 63.200 0.067 0.000 0.838 202 S HN 0.534 nan 8.310 nan 0.000 0.462 203 A N 1.413 124.266 122.820 0.055 0.000 1.986 203 A HA -0.123 4.197 4.320 -0.001 0.000 0.220 203 A C 1.997 179.607 177.584 0.043 0.000 1.171 203 A CA 1.493 53.561 52.037 0.052 0.000 0.640 203 A CB -0.306 18.725 19.000 0.051 0.000 0.811 203 A HN 0.401 nan 8.150 nan 0.000 0.451 204 K N -1.917 118.508 120.400 0.042 0.000 2.374 204 K HA 0.227 4.546 4.320 -0.001 0.000 0.196 204 K C 0.829 177.449 176.600 0.034 0.000 1.023 204 K CA 0.475 56.785 56.287 0.039 0.000 1.103 204 K CB 0.098 32.624 32.500 0.043 0.000 0.848 204 K HN 0.634 nan 8.250 nan 0.000 0.528 205 G N 2.104 110.923 108.800 0.032 0.000 2.273 205 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.280 205 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.280 205 G C 0.566 175.481 174.900 0.025 0.000 1.047 205 G CA 0.262 45.378 45.100 0.026 0.000 0.869 205 G HN 0.287 nan 8.290 nan 0.000 0.502 206 I N 0.354 120.941 120.570 0.028 0.000 2.353 206 I HA 0.141 4.311 4.170 -0.001 0.000 0.248 206 I C 2.100 178.231 176.117 0.023 0.000 1.119 206 I CA 1.187 62.503 61.300 0.028 0.000 1.417 206 I CB -0.105 37.914 38.000 0.030 0.000 1.078 206 I HN 0.473 nan 8.210 nan 0.000 0.421 207 A N 0.688 123.521 122.820 0.021 0.000 2.331 207 A HA 0.122 4.442 4.320 -0.001 0.000 0.283 207 A C 0.566 178.159 177.584 0.015 0.000 1.142 207 A CA -0.399 51.648 52.037 0.017 0.000 0.812 207 A CB 0.310 19.319 19.000 0.015 0.000 1.074 207 A HN 0.149 nan 8.150 nan 0.000 0.497 208 D N 0.703 121.111 120.400 0.014 0.000 2.137 208 D HA -0.004 4.636 4.640 -0.001 0.000 0.202 208 D C 0.751 177.056 176.300 0.009 0.000 0.970 208 D CA 1.296 55.303 54.000 0.011 0.000 0.837 208 D CB 0.200 41.006 40.800 0.011 0.000 0.981 208 D HN 0.775 nan 8.370 nan 0.000 0.475 209 R N -0.320 120.186 120.500 0.010 0.000 2.668 209 R HA 0.621 4.960 4.340 -0.001 0.000 0.272 209 R C -1.608 174.695 176.300 0.005 0.000 1.019 209 R CA -0.785 55.319 56.100 0.007 0.000 0.894 209 R CB 1.527 31.830 30.300 0.006 0.000 1.228 209 R HN -0.038 nan 8.270 nan 0.000 0.460 210 L N 2.436 123.659 121.223 0.001 0.000 2.381 210 L HA 0.534 4.873 4.340 -0.001 0.000 0.274 210 L C -1.365 175.497 176.870 -0.013 0.000 0.988 210 L CA -1.027 53.811 54.840 -0.005 0.000 0.824 210 L CB 2.241 44.301 42.059 0.002 0.000 1.263 210 L HN 0.530 nan 8.230 nan 0.000 0.410 211 V N 5.628 125.526 119.914 -0.027 0.000 2.370 211 V HA 0.329 4.449 4.120 -0.001 0.000 0.283 211 V C -0.278 175.786 176.094 -0.050 0.000 1.023 211 V CA -0.525 61.751 62.300 -0.040 0.000 0.857 211 V CB 1.598 33.389 31.823 -0.055 0.000 0.985 211 V HN 0.536 nan 8.190 nan 0.000 0.443 212 L N 6.973 128.171 121.223 -0.041 0.000 2.262 212 L HA 0.500 4.840 4.340 -0.001 0.000 0.288 212 L C -0.392 176.445 176.870 -0.056 0.000 1.035 212 L CA 0.162 54.975 54.840 -0.045 0.000 0.820 212 L CB 0.838 42.883 42.059 -0.023 0.000 1.204 212 L HN 0.525 nan 8.230 nan 0.000 0.424 213 L N 4.893 126.069 121.223 -0.078 0.000 2.295 213 L HA 0.255 4.594 4.340 -0.001 0.000 0.288 213 L C -0.263 176.570 176.870 -0.062 0.000 1.079 213 L CA -0.308 54.483 54.840 -0.081 0.000 0.830 213 L CB 0.559 42.551 42.059 -0.112 0.000 1.200 213 L HN 0.597 nan 8.230 nan 0.000 0.438 214 D N 4.555 124.927 120.400 -0.045 0.000 2.347 214 D HA 0.210 4.849 4.640 -0.001 0.000 0.235 214 D C 0.438 176.719 176.300 -0.031 0.000 1.149 214 D CA -0.117 53.865 54.000 -0.031 0.000 0.850 214 D CB 1.151 41.938 40.800 -0.021 0.000 1.061 214 D HN 0.381 nan 8.370 nan 0.000 0.487 215 L N 2.486 123.692 121.223 -0.028 0.000 2.728 215 L HA 0.131 4.471 4.340 -0.001 0.000 0.238 215 L C 1.136 177.999 176.870 -0.012 0.000 1.143 215 L CA -0.302 54.524 54.840 -0.024 0.000 0.937 215 L CB -0.122 41.919 42.059 -0.030 0.000 1.225 215 L HN 0.284 nan 8.230 nan 0.000 0.507 216 S N -1.045 114.650 115.700 -0.009 0.000 2.617 216 S HA 0.192 4.662 4.470 -0.001 0.000 0.259 216 S C 0.192 174.789 174.600 -0.004 0.000 1.301 216 S CA -0.744 57.454 58.200 -0.003 0.000 0.984 216 S CB 0.739 63.939 63.200 -0.001 0.000 0.954 216 S HN 0.050 nan 8.310 nan 0.000 0.572 217 E N 0.515 120.715 120.200 -0.001 0.000 2.465 217 E HA 0.283 4.632 4.350 -0.001 0.000 0.260 217 E C 1.438 178.037 176.600 -0.003 0.000 0.980 217 E CA 0.771 57.170 56.400 -0.002 0.000 0.927 217 E CB 0.001 29.701 29.700 0.000 0.000 0.934 217 E HN 0.765 nan 8.360 nan 0.000 0.459 218 G N 2.342 111.139 108.800 -0.004 0.000 2.432 218 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.219 218 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.219 218 G C 1.465 176.364 174.900 -0.003 0.000 1.135 218 G CA 1.236 46.333 45.100 -0.004 0.000 0.767 218 G HN 0.651 nan 8.290 nan 0.000 0.550 219 T N -0.550 114.003 114.554 -0.002 0.000 2.881 219 T HA -0.019 4.331 4.350 -0.001 0.000 0.270 219 T C 2.148 176.848 174.700 -0.000 0.000 1.068 219 T CA 1.223 63.323 62.100 -0.001 0.000 1.131 219 T CB -0.117 68.751 68.868 -0.000 0.000 0.871 219 T HN 0.149 nan 8.240 nan 0.000 0.479 220 K N 1.366 121.766 120.400 0.000 0.000 2.147 220 K HA 0.041 4.361 4.320 -0.001 0.000 0.205 220 K C 1.941 178.541 176.600 0.001 0.000 1.049 220 K CA 0.904 57.191 56.287 0.001 0.000 0.936 220 K CB -1.084 31.416 32.500 0.001 0.000 0.722 220 K HN 0.650 nan 8.250 nan 0.000 0.446 221 G N 1.132 109.932 108.800 -0.000 0.000 2.305 221 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.287 221 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.287 221 G C 1.021 175.922 174.900 0.001 0.000 1.036 221 G CA 0.795 45.895 45.100 0.001 0.000 0.887 221 G HN 0.396 nan 8.290 nan 0.000 0.505 222 A N -0.493 122.327 122.820 -0.000 0.000 2.009 222 A HA 0.005 4.324 4.320 -0.001 0.000 0.222 222 A C 2.413 179.998 177.584 0.000 0.000 1.175 222 A CA 2.842 54.879 52.037 0.000 0.000 0.651 222 A CB -0.456 18.544 19.000 -0.000 0.000 0.815 222 A HN 1.785 nan 8.150 nan 0.000 0.459 223 T N -4.353 110.202 114.554 0.001 0.000 3.174 223 T HA 0.339 4.689 4.350 -0.001 0.000 0.269 223 T C 1.272 175.979 174.700 0.012 0.000 1.017 223 T CA 0.548 62.651 62.100 0.005 0.000 0.899 223 T CB -0.145 68.726 68.868 0.004 0.000 1.077 223 T HN 0.392 nan 8.240 nan 0.000 0.552 224 M N 1.887 121.493 119.600 0.010 0.000 2.106 224 M HA -0.178 4.302 4.480 -0.001 0.000 0.259 224 M C 1.147 177.463 176.300 0.025 0.000 1.068 224 M CA 2.130 57.439 55.300 0.015 0.000 1.100 224 M CB -0.297 32.309 32.600 0.010 0.000 1.351 224 M HN 0.116 nan 8.290 nan 0.000 0.404 225 D N 0.476 120.888 120.400 0.019 0.000 2.144 225 D HA -0.142 4.497 4.640 -0.001 0.000 0.199 225 D C 1.941 178.278 176.300 0.061 0.000 0.984 225 D CA 1.138 55.152 54.000 0.025 0.000 0.834 225 D CB -0.362 40.431 40.800 -0.011 0.000 0.955 225 D HN 0.357 nan 8.370 nan 0.000 0.465 226 L N 1.353 122.609 121.223 0.055 0.000 2.093 226 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 226 L C 2.099 179.040 176.870 0.118 0.000 1.085 226 L CA 1.507 56.407 54.840 0.101 0.000 0.755 226 L CB -0.301 41.795 42.059 0.062 0.000 0.904 226 L HN -0.146 nan 8.230 nan 0.000 0.435 227 E N -0.187 120.055 120.200 0.070 0.000 2.051 227 E HA -0.227 4.123 4.350 -0.001 0.000 0.192 227 E C 2.299 178.936 176.600 0.063 0.000 0.991 227 E CA 1.805 58.236 56.400 0.052 0.000 0.799 227 E CB -0.280 29.438 29.700 0.029 0.000 0.748 227 E HN 0.543 nan 8.360 nan 0.000 0.449 228 I N 0.421 121.037 120.570 0.077 0.000 2.163 228 I HA -0.283 3.887 4.170 -0.001 0.000 0.243 228 I C 2.390 178.585 176.117 0.129 0.000 1.085 228 I CA 1.021 62.371 61.300 0.083 0.000 1.347 228 I CB -0.337 37.709 38.000 0.077 0.000 1.044 228 I HN 0.007 nan 8.210 nan 0.000 0.408 229 F N 2.051 121.997 119.950 -0.006 0.000 2.202 229 F HA -0.209 4.317 4.527 -0.001 0.000 0.301 229 F C 1.241 177.038 175.800 -0.006 0.000 1.082 229 F CA 1.126 59.123 58.000 -0.006 0.000 1.313 229 F CB -0.484 38.513 39.000 -0.006 0.000 1.024 229 F HN 0.208 nan 8.300 nan 0.000 0.495 230 N N 0.889 119.596 118.700 0.010 0.000 2.648 230 N HA -0.240 4.500 4.740 -0.001 0.000 0.265 230 N C -0.909 174.501 175.510 -0.166 0.000 1.100 230 N CA 0.450 53.455 53.050 -0.076 0.000 0.715 230 N CB -1.485 36.952 38.487 -0.083 0.000 0.881 230 N HN 0.347 nan 8.380 nan 0.000 0.548 231 L N 1.606 122.775 121.223 -0.091 0.000 2.455 231 L HA 0.143 4.483 4.340 -0.001 0.000 0.272 231 L C -0.372 176.462 176.870 -0.061 0.000 1.174 231 L CA -1.323 53.465 54.840 -0.088 0.000 0.869 231 L CB 0.356 42.434 42.059 0.032 0.000 1.130 231 L HN 0.277 nan 8.230 nan 0.000 0.474 232 P HA -0.182 nan 4.420 nan 0.000 0.216 232 P C 0.346 177.630 177.300 -0.027 0.000 1.153 232 P CA 1.601 64.671 63.100 -0.051 0.000 0.858 232 P CB 0.143 31.814 31.700 -0.048 0.000 0.789 233 N N -1.262 117.428 118.700 -0.016 0.000 2.238 233 N HA 0.162 4.901 4.740 -0.001 0.000 0.222 233 N C -0.768 174.741 175.510 -0.001 0.000 1.133 233 N CA -0.245 52.801 53.050 -0.007 0.000 0.854 233 N CB 0.684 39.170 38.487 -0.002 0.000 1.041 233 N HN -0.074 nan 8.380 nan 0.000 0.510 234 V N 0.990 120.904 119.914 -0.000 0.000 2.417 234 V HA 0.271 4.391 4.120 -0.001 0.000 0.291 234 V C -0.144 175.950 176.094 0.000 0.000 1.024 234 V CA -0.704 61.599 62.300 0.006 0.000 0.861 234 V CB 1.789 33.626 31.823 0.024 0.000 0.985 234 V HN 0.154 nan 8.190 nan 0.000 0.436 235 E N 4.292 124.489 120.200 -0.005 0.000 2.176 235 E HA 0.568 4.918 4.350 -0.001 0.000 0.267 235 E C -1.502 175.088 176.600 -0.015 0.000 0.893 235 E CA -0.747 55.647 56.400 -0.011 0.000 0.761 235 E CB 1.683 31.373 29.700 -0.017 0.000 1.133 235 E HN 0.580 nan 8.360 nan 0.000 0.409 236 I N 2.861 123.424 120.570 -0.012 0.000 2.359 236 I HA 0.280 4.450 4.170 -0.001 0.000 0.294 236 I C 0.052 176.154 176.117 -0.025 0.000 0.987 236 I CA 0.010 61.301 61.300 -0.016 0.000 1.225 236 I CB 1.843 39.840 38.000 -0.005 0.000 1.366 236 I HN 0.298 nan 8.210 nan 0.000 0.466 237 S N 4.027 119.706 115.700 -0.036 0.000 2.579 237 S HA 0.489 4.958 4.470 -0.001 0.000 0.272 237 S C -0.003 174.568 174.600 -0.047 0.000 1.141 237 S CA -0.719 57.455 58.200 -0.044 0.000 0.843 237 S CB 1.402 64.567 63.200 -0.059 0.000 1.122 237 S HN 0.634 nan 8.310 nan 0.000 0.468 238 K N 0.782 121.155 120.400 -0.045 0.000 2.358 238 K HA 0.212 4.531 4.320 -0.001 0.000 0.200 238 K C -0.832 175.735 176.600 -0.054 0.000 1.030 238 K CA -0.096 56.165 56.287 -0.043 0.000 1.097 238 K CB 0.244 32.726 32.500 -0.030 0.000 0.862 238 K HN 0.486 nan 8.250 nan 0.000 0.534 239 D N 1.433 121.791 120.400 -0.070 0.000 2.274 239 D HA 0.099 4.738 4.640 -0.001 0.000 0.239 239 D C 1.268 177.482 176.300 -0.142 0.000 1.104 239 D CA -0.161 53.784 54.000 -0.093 0.000 0.840 239 D CB 1.607 42.350 40.800 -0.095 0.000 1.100 239 D HN -0.105 nan 8.370 nan 0.000 0.477 240 L N 1.491 122.628 121.223 -0.143 0.000 2.127 240 L HA -0.209 4.130 4.340 -0.001 0.000 0.211 240 L C 2.347 178.948 176.870 -0.448 0.000 1.089 240 L CA 1.127 55.858 54.840 -0.181 0.000 0.757 240 L CB -0.488 41.546 42.059 -0.041 0.000 0.899 240 L HN 0.357 nan 8.230 nan 0.000 0.434 241 S N 0.089 115.390 115.700 -0.664 0.000 2.474 241 S HA -0.084 4.386 4.470 -0.001 0.000 0.235 241 S C 2.055 176.329 174.600 -0.545 0.000 0.997 241 S CA 0.672 58.215 58.200 -1.095 0.000 0.949 241 S CB -0.254 62.491 63.200 -0.759 0.000 0.766 241 S HN 0.348 nan 8.310 nan 0.000 0.517 242 A N 1.999 124.628 122.820 -0.317 0.000 2.121 242 A HA 0.027 4.346 4.320 -0.001 0.000 0.218 242 A C 2.349 179.833 177.584 -0.167 0.000 1.154 242 A CA 1.424 53.348 52.037 -0.188 0.000 0.679 242 A CB -0.979 17.945 19.000 -0.126 0.000 0.795 242 A HN 0.847 nan 8.150 nan 0.000 0.458 243 S N -0.305 115.269 115.700 -0.211 0.000 2.603 243 S HA 0.447 4.917 4.470 -0.001 0.000 0.220 243 S C 0.973 175.497 174.600 -0.125 0.000 0.967 243 S CA 0.320 58.433 58.200 -0.144 0.000 0.920 243 S CB -0.732 62.390 63.200 -0.131 0.000 0.773 243 S HN 0.896 nan 8.310 nan 0.000 0.529 244 A N 2.177 124.867 122.820 -0.216 0.000 2.561 244 A HA 0.271 4.590 4.320 -0.001 0.000 0.234 244 A C 0.743 178.155 177.584 -0.287 0.000 1.055 244 A CA 0.342 52.178 52.037 -0.336 0.000 0.756 244 A CB -0.552 18.120 19.000 -0.547 0.000 0.986 244 A HN 0.744 nan 8.150 nan 0.000 0.505 245 H N -0.027 119.097 119.070 0.090 0.000 2.903 245 H HA -0.128 4.428 4.556 -0.001 0.000 0.285 245 H C 0.242 175.605 175.328 0.059 0.000 1.231 245 H CA 0.627 56.718 56.048 0.073 0.000 1.135 245 H CB -2.322 27.469 29.762 0.049 0.000 1.328 245 H HN 0.573 nan 8.280 nan 0.000 0.388 246 S N 0.094 115.860 115.700 0.111 0.000 2.592 246 S HA 0.144 4.613 4.470 -0.001 0.000 0.271 246 S C 1.515 176.176 174.600 0.102 0.000 1.326 246 S CA -0.157 58.092 58.200 0.082 0.000 1.024 246 S CB 2.087 65.311 63.200 0.040 0.000 0.921 246 S HN 0.370 nan 8.310 nan 0.000 0.527 247 K N 0.654 121.102 120.400 0.079 0.000 2.137 247 K HA 0.170 4.489 4.320 -0.001 0.000 0.202 247 K C 0.362 177.014 176.600 0.087 0.000 1.052 247 K CA 0.421 56.756 56.287 0.081 0.000 0.961 247 K CB 0.070 32.605 32.500 0.058 0.000 0.741 247 K HN 0.544 nan 8.250 nan 0.000 0.452 248 V N 0.762 120.715 119.914 0.066 0.000 2.686 248 V HA 0.447 4.567 4.120 -0.001 0.000 0.306 248 V C -0.973 175.134 176.094 0.022 0.000 1.065 248 V CA -1.074 61.263 62.300 0.062 0.000 0.894 248 V CB 2.200 34.048 31.823 0.041 0.000 1.004 248 V HN -0.013 nan 8.190 nan 0.000 0.424 249 V N 5.693 125.617 119.914 0.016 0.000 2.378 249 V HA 0.527 4.646 4.120 -0.001 0.000 0.288 249 V C -0.326 175.660 176.094 -0.180 0.000 1.016 249 V CA -0.345 61.878 62.300 -0.129 0.000 0.840 249 V CB 1.605 33.334 31.823 -0.157 0.000 0.994 249 V HN 0.713 nan 8.190 nan 0.000 0.431 250 I N 5.229 125.654 120.570 -0.243 0.000 2.312 250 I HA 0.411 4.581 4.170 -0.001 0.000 0.290 250 I C -0.681 175.270 176.117 -0.276 0.000 1.008 250 I CA -0.154 61.061 61.300 -0.141 0.000 1.226 250 I CB 0.953 38.920 38.000 -0.056 0.000 1.371 250 I HN 0.404 nan 8.210 nan 0.000 0.468 251 F N 4.178 124.126 119.950 -0.003 0.000 2.390 251 F HA 0.208 4.735 4.527 -0.000 0.000 0.361 251 F C 1.501 177.333 175.800 0.054 0.000 1.124 251 F CA -0.386 57.604 58.000 -0.017 0.000 1.149 251 F CB 1.016 40.010 39.000 -0.011 0.000 1.160 251 F HN 0.524 nan 8.300 nan 0.000 0.501 252 T N -1.064 113.569 114.554 0.133 0.000 3.044 252 T HA 0.189 4.539 4.350 -0.001 0.000 0.260 252 T C 0.324 175.103 174.700 0.131 0.000 1.019 252 T CA -0.060 62.111 62.100 0.119 0.000 0.921 252 T CB -0.671 68.228 68.868 0.051 0.000 1.053 252 T HN 0.228 nan 8.240 nan 0.000 0.533 253 V N 0.930 120.932 119.914 0.146 0.000 2.843 253 V HA 0.555 4.675 4.120 -0.001 0.000 0.305 253 V C -0.293 175.939 176.094 0.230 0.000 1.065 253 V CA -0.920 61.463 62.300 0.138 0.000 1.116 253 V CB 0.430 32.297 31.823 0.074 0.000 0.968 253 V HN 0.359 nan 8.190 nan 0.000 0.487 254 N N 1.351 120.143 118.700 0.154 0.000 2.331 254 N HA 0.396 5.136 4.740 -0.001 0.000 0.280 254 N C -0.357 175.207 175.510 0.090 0.000 1.155 254 N CA -0.502 52.629 53.050 0.134 0.000 0.822 254 N CB 2.327 40.865 38.487 0.084 0.000 1.619 254 N HN 0.837 nan 8.380 nan 0.000 0.476 261 S N 0.576 116.292 115.700 0.027 0.000 2.589 261 S HA 0.151 4.620 4.470 -0.001 0.000 0.265 261 S C 0.985 175.631 174.600 0.075 0.000 1.342 261 S CA -0.110 58.123 58.200 0.055 0.000 1.005 261 S CB 0.625 63.852 63.200 0.044 0.000 0.909 261 S HN 0.334 nan 8.310 nan 0.000 0.555 262 Y N 1.675 121.965 120.300 -0.017 0.000 2.128 262 Y HA -0.142 4.406 4.550 -0.003 0.000 0.284 262 Y C 2.087 177.972 175.900 -0.025 0.000 1.154 262 Y CA 2.124 60.212 58.100 -0.021 0.000 1.149 262 Y CB -0.631 37.816 38.460 -0.022 0.000 0.976 262 Y HN 0.694 nan 8.280 nan 0.000 0.505 263 L N 0.433 121.639 121.223 -0.028 0.000 2.042 263 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 263 L C 1.840 178.630 176.870 -0.133 0.000 1.076 263 L CA 2.391 57.166 54.840 -0.108 0.000 0.749 263 L CB -0.920 41.129 42.059 -0.018 0.000 0.893 263 L HN 0.161 nan 8.230 nan 0.000 0.432 264 D N -0.831 119.521 120.400 -0.079 0.000 2.117 264 D HA -0.152 4.487 4.640 -0.001 0.000 0.197 264 D C 2.337 178.581 176.300 -0.094 0.000 0.987 264 D CA 1.618 55.577 54.000 -0.067 0.000 0.829 264 D CB -0.324 40.456 40.800 -0.033 0.000 0.961 264 D HN 0.299 nan 8.370 nan 0.000 0.460 265 V N 0.631 120.472 119.914 -0.121 0.000 2.358 265 V HA -0.190 3.930 4.120 -0.001 0.000 0.246 265 V C 2.638 178.618 176.094 -0.190 0.000 1.047 265 V CA 0.999 63.221 62.300 -0.130 0.000 1.035 265 V CB -0.430 31.329 31.823 -0.107 0.000 0.658 265 V HN 0.059 nan 8.190 nan 0.000 0.452 266 V N -0.323 119.399 119.914 -0.320 0.000 2.343 266 V HA -0.302 3.817 4.120 -0.001 0.000 0.247 266 V C 2.469 178.443 176.094 -0.200 0.000 1.051 266 V CA 2.197 64.304 62.300 -0.322 0.000 1.036 266 V CB -0.708 30.835 31.823 -0.465 0.000 0.654 266 V HN 0.543 nan 8.190 nan 0.000 0.451 267 Q N 0.374 120.080 119.800 -0.157 0.000 2.096 267 Q HA -0.202 4.137 4.340 -0.001 0.000 0.204 267 Q C 2.453 178.411 176.000 -0.070 0.000 0.982 267 Q CA 2.258 58.002 55.803 -0.098 0.000 0.850 267 Q CB -0.676 28.018 28.738 -0.074 0.000 0.901 267 Q HN 0.575 nan 8.270 nan 0.000 0.422 268 S N -0.465 115.195 115.700 -0.066 0.000 2.370 268 S HA -0.177 4.293 4.470 -0.001 0.000 0.226 268 S C 1.785 176.375 174.600 -0.016 0.000 1.033 268 S CA 1.532 59.712 58.200 -0.034 0.000 1.011 268 S CB -0.414 62.767 63.200 -0.031 0.000 0.852 268 S HN 0.540 nan 8.310 nan 0.000 0.457 269 N N 0.689 119.359 118.700 -0.050 0.000 2.142 269 N HA -0.025 4.714 4.740 -0.001 0.000 0.186 269 N C 1.633 177.121 175.510 -0.036 0.000 1.023 269 N CA 1.450 54.477 53.050 -0.037 0.000 0.852 269 N CB -0.593 37.813 38.487 -0.135 0.000 0.998 269 N HN 0.268 nan 8.380 nan 0.000 0.424 270 V N 1.153 121.003 119.914 -0.106 0.000 2.332 270 V HA -0.218 3.902 4.120 -0.001 0.000 0.248 270 V C 1.581 177.691 176.094 0.027 0.000 1.055 270 V CA 1.853 64.104 62.300 -0.082 0.000 1.038 270 V CB -0.556 31.214 31.823 -0.088 0.000 0.651 270 V HN 0.305 nan 8.190 nan 0.000 0.450 271 D N -0.700 119.712 120.400 0.019 0.000 2.144 271 D HA -0.191 4.449 4.640 -0.001 0.000 0.199 271 D C 2.026 178.365 176.300 0.065 0.000 0.984 271 D CA 1.443 55.461 54.000 0.031 0.000 0.834 271 D CB -0.271 40.535 40.800 0.010 0.000 0.955 271 D HN 0.428 nan 8.370 nan 0.000 0.465 272 M N -0.634 119.029 119.600 0.106 0.000 2.117 272 M HA -0.186 4.294 4.480 -0.001 0.000 0.262 272 M C 1.636 178.028 176.300 0.153 0.000 1.065 272 M CA 1.339 56.716 55.300 0.128 0.000 1.114 272 M CB -0.067 32.631 32.600 0.164 0.000 1.361 272 M HN -0.137 nan 8.290 nan 0.000 0.408 273 F N 0.582 120.504 119.950 -0.046 0.000 2.234 273 F HA -0.082 4.445 4.527 -0.000 0.000 0.299 273 F C 2.387 178.137 175.800 -0.084 0.000 1.087 273 F CA 1.347 59.295 58.000 -0.086 0.000 1.340 273 F CB -0.548 38.355 39.000 -0.161 0.000 1.031 273 F HN 0.131 nan 8.300 nan 0.000 0.500 274 R N -0.378 120.184 120.500 0.103 0.000 2.120 274 R HA -0.076 4.263 4.340 -0.001 0.000 0.234 274 R C 2.031 178.333 176.300 0.003 0.000 1.123 274 R CA 1.149 57.265 56.100 0.027 0.000 0.975 274 R CB -0.522 29.787 30.300 0.015 0.000 0.866 274 R HN 0.209 nan 8.270 nan 0.000 0.446 275 A N -0.368 122.459 122.820 0.011 0.000 2.275 275 A HA 0.074 4.394 4.320 -0.001 0.000 0.212 275 A C 1.423 179.004 177.584 -0.005 0.000 1.201 275 A CA 0.387 52.424 52.037 -0.000 0.000 0.843 275 A CB 0.238 19.241 19.000 0.005 0.000 0.873 275 A HN 0.150 nan 8.150 nan 0.000 0.492 276 L N -2.254 118.958 121.223 -0.019 0.000 2.691 276 L HA 0.218 4.558 4.340 -0.001 0.000 0.185 276 L C 2.169 179.049 176.870 0.018 0.000 1.081 276 L CA 1.146 55.978 54.840 -0.013 0.000 0.865 276 L CB -0.368 41.648 42.059 -0.070 0.000 1.370 276 L HN 0.023 nan 8.230 nan 0.000 0.488 277 V N 1.633 121.519 119.914 -0.047 0.000 2.282 277 V HA -0.210 3.910 4.120 -0.001 0.000 0.249 277 V C -0.559 175.506 176.094 -0.048 0.000 1.057 277 V CA 2.519 64.779 62.300 -0.067 0.000 1.032 277 V CB -1.769 29.911 31.823 -0.238 0.000 0.645 277 V HN 0.315 nan 8.190 nan 0.000 0.447 278 P HA -0.104 nan 4.420 nan 0.000 0.217 278 P C 1.636 178.935 177.300 -0.002 0.000 1.150 278 P CA 1.912 64.984 63.100 -0.047 0.000 0.832 278 P CB -0.123 31.545 31.700 -0.054 0.000 0.787 279 A N -0.579 122.257 122.820 0.027 0.000 1.897 279 A HA -0.104 4.215 4.320 -0.001 0.000 0.215 279 A C 2.198 179.904 177.584 0.203 0.000 1.181 279 A CA 1.210 53.298 52.037 0.086 0.000 0.620 279 A CB -1.569 17.508 19.000 0.128 0.000 0.821 279 A HN 0.094 nan 8.150 nan 0.000 0.443 280 L N -0.632 120.693 121.223 0.170 0.000 2.093 280 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 280 L C 2.819 179.779 176.870 0.150 0.000 1.085 280 L CA 1.017 55.961 54.840 0.173 0.000 0.755 280 L CB -0.816 41.309 42.059 0.110 0.000 0.904 280 L HN 0.488 nan 8.230 nan 0.000 0.435 281 G N -1.017 107.818 108.800 0.059 0.000 2.418 281 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.217 281 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.217 281 G C 1.360 176.383 174.900 0.205 0.000 1.158 281 G CA 1.089 46.211 45.100 0.037 0.000 0.771 281 G HN 0.423 nan 8.290 nan 0.000 0.545 282 H N -0.742 118.330 119.070 0.003 0.000 2.352 282 H HA -0.083 4.473 4.556 -0.001 0.000 0.299 282 H C 2.087 177.326 175.328 -0.148 0.000 1.097 282 H CA 1.602 57.581 56.048 -0.116 0.000 1.311 282 H CB -0.149 29.435 29.762 -0.296 0.000 1.377 282 H HN 0.406 nan 8.280 nan 0.000 0.504 283 Y N -0.685 119.614 120.300 -0.002 0.000 2.395 283 Y HA 0.178 4.727 4.550 -0.001 0.000 0.293 283 Y C 0.944 176.765 175.900 -0.133 0.000 1.123 283 Y CA 0.870 58.905 58.100 -0.109 0.000 1.227 283 Y CB 0.536 38.962 38.460 -0.057 0.000 1.012 283 Y HN 0.054 nan 8.280 nan 0.000 0.552 284 S N 0.272 116.052 115.700 0.134 0.000 2.112 284 S HA 0.158 4.627 4.470 -0.001 0.000 0.151 284 S C 0.586 175.314 174.600 0.212 0.000 1.723 284 S CA -0.482 57.809 58.200 0.152 0.000 1.263 284 S CB 0.519 63.812 63.200 0.155 0.000 1.194 284 S HN 0.312 nan 8.310 nan 0.000 0.419 285 Q N 0.371 120.207 119.800 0.061 0.000 2.364 285 Q HA -0.068 4.271 4.340 -0.001 0.000 0.207 285 Q C 0.280 175.896 176.000 -0.639 0.000 0.970 285 Q CA 1.173 56.863 55.803 -0.188 0.000 0.888 285 Q CB -0.055 28.497 28.738 -0.309 0.000 0.951 285 Q HN 0.694 nan 8.270 nan 0.000 0.469 286 H N -1.126 117.882 119.070 -0.104 0.000 2.528 286 H HA 0.153 4.708 4.556 -0.001 0.000 0.282 286 H C 0.194 175.487 175.328 -0.059 0.000 1.097 286 H CA -0.218 55.743 56.048 -0.146 0.000 1.121 286 H CB 0.563 30.285 29.762 -0.067 0.000 1.590 286 H HN 0.080 nan 8.280 nan 0.000 0.553 287 S N -0.099 115.668 115.700 0.113 0.000 2.645 287 S HA 0.356 4.825 4.470 -0.001 0.000 0.266 287 S C 0.300 175.057 174.600 0.262 0.000 1.258 287 S CA -0.882 57.447 58.200 0.215 0.000 0.990 287 S CB 1.527 64.890 63.200 0.272 0.000 0.967 287 S HN 0.005 nan 8.310 nan 0.000 0.556 288 V N 1.950 121.996 119.914 0.220 0.000 2.432 288 V HA 0.305 4.424 4.120 -0.001 0.000 0.275 288 V C -0.466 175.782 176.094 0.258 0.000 1.043 288 V CA -0.796 61.645 62.300 0.235 0.000 0.925 288 V CB 0.779 32.688 31.823 0.143 0.000 0.985 288 V HN 0.668 nan 8.190 nan 0.000 0.466 289 L N 5.984 127.390 121.223 0.305 0.000 2.265 289 L HA 0.448 4.787 4.340 -0.001 0.000 0.288 289 L C -0.348 176.663 176.870 0.235 0.000 1.058 289 L CA -0.087 54.922 54.840 0.282 0.000 0.809 289 L CB 1.036 43.226 42.059 0.218 0.000 1.179 289 L HN 0.512 nan 8.230 nan 0.000 0.429 290 L N 5.722 127.091 121.223 0.242 0.000 2.294 290 L HA 0.531 4.870 4.340 -0.001 0.000 0.283 290 L C -0.675 176.352 176.870 0.260 0.000 1.015 290 L CA -0.286 54.663 54.840 0.181 0.000 0.831 290 L CB 1.615 43.735 42.059 0.102 0.000 1.217 290 L HN 0.260 nan 8.230 nan 0.000 0.420 291 V N 5.876 125.911 119.914 0.201 0.000 2.364 291 V HA 0.542 4.662 4.120 -0.001 0.000 0.272 291 V C 0.964 177.149 176.094 0.152 0.000 1.036 291 V CA 0.242 62.674 62.300 0.219 0.000 0.880 291 V CB 0.802 32.681 31.823 0.093 0.000 0.991 291 V HN 0.934 nan 8.190 nan 0.000 0.460 292 A N 3.572 126.503 122.820 0.184 0.000 2.390 292 A HA 0.361 4.680 4.320 -0.001 0.000 0.232 292 A C 1.022 178.674 177.584 0.113 0.000 1.233 292 A CA -0.110 51.997 52.037 0.117 0.000 0.907 292 A CB 0.196 19.252 19.000 0.093 0.000 0.967 292 A HN 0.649 nan 8.150 nan 0.000 0.512 293 S N 1.297 117.095 115.700 0.164 0.000 2.584 293 S HA 0.436 4.905 4.470 -0.001 0.000 0.273 293 S C -0.180 174.421 174.600 0.001 0.000 1.311 293 S CA -0.500 57.772 58.200 0.120 0.000 1.034 293 S CB 0.819 64.164 63.200 0.242 0.000 0.939 293 S HN 0.474 nan 8.310 nan 0.000 0.513 294 Q N 1.821 121.613 119.800 -0.012 0.000 2.226 294 Q HA 0.417 4.757 4.340 -0.001 0.000 0.256 294 Q C -2.553 173.401 176.000 -0.077 0.000 0.962 294 Q CA -2.493 53.291 55.803 -0.031 0.000 0.887 294 Q CB 0.825 29.566 28.738 0.005 0.000 1.282 294 Q HN 0.390 nan 8.270 nan 0.000 0.449 295 P HA 0.002 nan 4.420 nan 0.000 0.276 295 P C 0.796 178.068 177.300 -0.047 0.000 1.253 295 P CA 0.057 63.151 63.100 -0.011 0.000 0.766 295 P CB 0.964 32.697 31.700 0.055 0.000 0.845 296 V N 3.865 123.765 119.914 -0.024 0.000 2.392 296 V HA -0.286 3.833 4.120 -0.001 0.000 0.249 296 V C 2.027 178.101 176.094 -0.034 0.000 1.059 296 V CA 2.246 64.527 62.300 -0.031 0.000 1.051 296 V CB -0.708 31.116 31.823 0.001 0.000 0.658 296 V HN 0.439 nan 8.190 nan 0.000 0.455 297 E N 0.223 120.426 120.200 0.004 0.000 2.031 297 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 297 E C 1.950 178.564 176.600 0.023 0.000 0.994 297 E CA 1.992 58.421 56.400 0.047 0.000 0.800 297 E CB -0.380 29.362 29.700 0.071 0.000 0.752 297 E HN 0.661 nan 8.360 nan 0.000 0.447 298 I N 0.198 120.762 120.570 -0.011 0.000 2.226 298 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 298 I C 1.991 178.055 176.117 -0.088 0.000 1.100 298 I CA 0.853 62.135 61.300 -0.030 0.000 1.374 298 I CB -0.165 37.796 38.000 -0.065 0.000 1.057 298 I HN 0.165 nan 8.210 nan 0.000 0.413 299 M N -0.290 119.191 119.600 -0.199 0.000 2.229 299 M HA -0.122 4.358 4.480 -0.001 0.000 0.264 299 M C 2.374 178.483 176.300 -0.318 0.000 1.063 299 M CA 1.720 56.789 55.300 -0.386 0.000 1.114 299 M CB -1.731 30.555 32.600 -0.524 0.000 1.387 299 M HN 0.212 nan 8.290 nan 0.000 0.420 300 T N -0.358 114.040 114.554 -0.259 0.000 2.777 300 T HA -0.175 4.175 4.350 -0.001 0.000 0.266 300 T C 1.740 176.050 174.700 -0.650 0.000 1.040 300 T CA 1.295 63.155 62.100 -0.400 0.000 1.141 300 T CB -0.575 68.060 68.868 -0.389 0.000 0.868 300 T HN 0.380 nan 8.240 nan 0.000 0.444 301 Y N 1.982 121.874 120.300 -0.680 0.000 2.128 301 Y HA -0.198 4.352 4.550 -0.000 0.000 0.284 301 Y C 2.313 178.163 175.900 -0.084 0.000 1.154 301 Y CA 1.017 58.903 58.100 -0.357 0.000 1.149 301 Y CB -0.658 37.830 38.460 0.046 0.000 0.976 301 Y HN -0.047 nan 8.280 nan 0.000 0.505 302 V N -0.138 119.767 119.914 -0.015 0.000 2.332 302 V HA -0.351 3.768 4.120 -0.001 0.000 0.248 302 V C 2.271 178.263 176.094 -0.170 0.000 1.055 302 V CA 2.511 64.757 62.300 -0.090 0.000 1.038 302 V CB -1.053 30.712 31.823 -0.096 0.000 0.651 302 V HN 0.545 nan 8.190 nan 0.000 0.450 303 T N -1.454 112.987 114.554 -0.188 0.000 2.788 303 T HA -0.244 4.106 4.350 -0.001 0.000 0.268 303 T C 1.408 176.007 174.700 -0.168 0.000 1.044 303 T CA 1.792 63.768 62.100 -0.207 0.000 1.139 303 T CB -0.358 68.348 68.868 -0.271 0.000 0.867 303 T HN 0.718 nan 8.240 nan 0.000 0.454 304 W N 2.545 123.633 121.300 -0.354 0.000 2.355 304 W HA -0.056 4.603 4.660 -0.002 0.000 0.309 304 W C 1.970 178.358 176.519 -0.217 0.000 1.206 304 W CA 0.874 58.076 57.345 -0.238 0.000 1.284 304 W CB -0.216 29.130 29.460 -0.190 0.000 1.145 304 W HN -0.059 nan 8.180 nan 0.000 0.502 305 K N 0.272 120.397 120.400 -0.458 0.000 2.097 305 K HA -0.112 4.208 4.320 -0.001 0.000 0.206 305 K C 2.067 178.454 176.600 -0.355 0.000 1.049 305 K CA 1.642 57.588 56.287 -0.569 0.000 0.933 305 K CB -1.015 31.172 32.500 -0.523 0.000 0.717 305 K HN 0.346 nan 8.250 nan 0.000 0.442 306 L N 1.167 122.237 121.223 -0.255 0.000 2.240 306 L HA -0.093 4.246 4.340 -0.001 0.000 0.211 306 L C 2.364 179.121 176.870 -0.188 0.000 1.106 306 L CA 1.029 55.758 54.840 -0.185 0.000 0.793 306 L CB -0.319 41.656 42.059 -0.139 0.000 0.927 306 L HN 0.170 nan 8.230 nan 0.000 0.446 307 S N -2.527 113.028 115.700 -0.241 0.000 2.458 307 S HA -0.064 4.406 4.470 -0.001 0.000 0.223 307 S C 1.037 175.595 174.600 -0.070 0.000 1.019 307 S CA 0.615 58.645 58.200 -0.283 0.000 0.937 307 S CB -0.090 62.710 63.200 -0.667 0.000 0.788 307 S HN 0.368 nan 8.310 nan 0.000 0.511 308 T N 1.846 116.346 114.554 -0.090 0.000 4.096 308 T HA -0.147 4.202 4.350 -0.001 0.000 0.343 308 T C -0.390 174.455 174.700 0.242 0.000 0.756 308 T CA 0.708 62.798 62.100 -0.016 0.000 1.914 308 T CB -2.474 66.387 68.868 -0.012 0.000 1.873 308 T HN 0.394 nan 8.240 nan 0.000 0.850 309 F N 1.761 121.704 119.950 -0.012 0.000 2.378 309 F HA 0.508 5.035 4.527 -0.000 0.000 0.325 309 F C -1.526 174.406 175.800 0.221 0.000 1.097 309 F CA -2.669 55.387 58.000 0.093 0.000 1.079 309 F CB 0.293 39.377 39.000 0.141 0.000 1.240 309 F HN -0.101 nan 8.300 nan 0.000 0.519 310 P HA 0.125 nan 4.420 nan 0.000 0.271 310 P C -0.150 177.405 177.300 0.424 0.000 1.218 310 P CA -0.062 63.243 63.100 0.342 0.000 0.780 310 P CB 0.734 32.531 31.700 0.161 0.000 0.901 311 A N 3.555 126.596 122.820 0.369 0.000 2.024 311 A HA -0.249 4.070 4.320 -0.001 0.000 0.220 311 A C 1.824 179.444 177.584 0.060 0.000 1.164 311 A CA 2.047 54.099 52.037 0.026 0.000 0.643 311 A CB -1.628 17.176 19.000 -0.326 0.000 0.806 311 A HN 0.783 nan 8.150 nan 0.000 0.451 312 N N -0.871 117.881 118.700 0.085 0.000 2.381 312 N HA -0.138 4.601 4.740 -0.001 0.000 0.182 312 N C 1.361 176.938 175.510 0.113 0.000 1.025 312 N CA 1.181 54.272 53.050 0.070 0.000 0.888 312 N CB -0.241 38.277 38.487 0.052 0.000 0.965 312 N HN 0.467 nan 8.380 nan 0.000 0.438 313 R N 0.051 120.658 120.500 0.178 0.000 2.427 313 R HA 0.281 4.621 4.340 -0.001 0.000 0.262 313 R C -0.861 175.631 176.300 0.320 0.000 0.943 313 R CA -0.117 56.119 56.100 0.226 0.000 1.081 313 R CB 0.831 31.247 30.300 0.194 0.000 1.166 313 R HN 0.088 nan 8.270 nan 0.000 0.534 314 V N 2.923 123.004 119.914 0.277 0.000 2.380 314 V HA 0.413 4.533 4.120 -0.001 0.000 0.286 314 V C -0.330 175.873 176.094 0.182 0.000 1.015 314 V CA -0.902 61.538 62.300 0.233 0.000 0.834 314 V CB 1.243 33.221 31.823 0.258 0.000 1.009 314 V HN 0.158 nan 8.190 nan 0.000 0.428 315 I N 1.509 122.160 120.570 0.134 0.000 2.828 315 I HA 1.058 5.228 4.170 -0.001 0.000 0.302 315 I C 0.236 176.400 176.117 0.077 0.000 1.101 315 I CA -0.733 60.638 61.300 0.118 0.000 1.031 315 I CB 2.493 40.547 38.000 0.090 0.000 1.231 315 I HN 0.546 nan 8.210 nan 0.000 0.427 316 G N 2.474 111.317 108.800 0.071 0.000 2.489 316 G HA2 0.520 4.479 3.960 -0.001 0.000 0.327 316 G HA3 0.520 4.479 3.960 -0.001 0.000 0.327 316 G C 0.512 175.441 174.900 0.049 0.000 1.189 316 G CA -0.936 44.194 45.100 0.050 0.000 0.962 316 G HN 1.002 nan 8.290 nan 0.000 0.486 317 I N -0.604 119.992 120.570 0.043 0.000 2.756 317 I HA 0.134 4.304 4.170 -0.001 0.000 0.262 317 I C 1.727 177.865 176.117 0.035 0.000 1.225 317 I CA 0.672 61.992 61.300 0.035 0.000 1.472 317 I CB -0.706 37.312 38.000 0.030 0.000 1.094 317 I HN 0.796 nan 8.210 nan 0.000 0.454 318 G N 1.549 110.370 108.800 0.035 0.000 2.698 318 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.337 318 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.337 318 G C 0.460 175.376 174.900 0.027 0.000 1.286 318 G CA 0.742 45.861 45.100 0.033 0.000 1.000 318 G HN 0.574 nan 8.290 nan 0.000 0.547 319 C N 0.741 120.062 119.300 0.034 0.000 2.548 319 C HA 0.407 4.867 4.460 -0.001 0.000 0.297 319 C C 1.905 176.936 174.990 0.068 0.000 1.422 319 C CA 0.148 59.188 59.018 0.037 0.000 1.785 319 C CB -1.314 26.445 27.740 0.031 0.000 2.593 319 C HN 0.728 nan 8.230 nan 0.000 0.545 320 N N 1.552 120.299 118.700 0.079 0.000 2.084 320 N HA -0.130 4.610 4.740 -0.001 0.000 0.190 320 N C 1.650 177.218 175.510 0.096 0.000 1.030 320 N CA 1.326 54.452 53.050 0.126 0.000 0.849 320 N CB -0.115 38.453 38.487 0.134 0.000 1.012 320 N HN 0.385 nan 8.380 nan 0.000 0.423 321 L N 1.047 122.296 121.223 0.043 0.000 2.017 321 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 321 L C 1.395 178.261 176.870 -0.007 0.000 1.073 321 L CA 1.882 56.723 54.840 0.001 0.000 0.745 321 L CB -1.071 40.964 42.059 -0.042 0.000 0.894 321 L HN 0.189 nan 8.230 nan 0.000 0.432 322 D N -0.755 119.643 120.400 -0.003 0.000 2.116 322 D HA -0.186 4.454 4.640 -0.001 0.000 0.193 322 D C 2.224 178.519 176.300 -0.009 0.000 0.998 322 D CA 1.749 55.742 54.000 -0.011 0.000 0.836 322 D CB -0.132 40.665 40.800 -0.006 0.000 0.951 322 D HN 0.377 nan 8.370 nan 0.000 0.449 323 S N 0.455 116.173 115.700 0.029 0.000 2.355 323 S HA -0.136 4.334 4.470 -0.001 0.000 0.222 323 S C 1.966 176.540 174.600 -0.043 0.000 1.031 323 S CA 0.799 59.011 58.200 0.020 0.000 0.993 323 S CB -0.156 63.172 63.200 0.213 0.000 0.859 323 S HN 0.362 nan 8.310 nan 0.000 0.453 324 Q N 0.762 120.569 119.800 0.011 0.000 2.084 324 Q HA -0.077 4.262 4.340 -0.001 0.000 0.202 324 Q C 2.420 178.419 176.000 -0.002 0.000 0.978 324 Q CA 1.080 56.882 55.803 -0.001 0.000 0.844 324 Q CB -0.223 28.536 28.738 0.034 0.000 0.898 324 Q HN 0.461 nan 8.270 nan 0.000 0.426 325 R N 0.314 120.806 120.500 -0.012 0.000 2.073 325 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 325 R C 2.343 178.663 176.300 0.033 0.000 1.134 325 R CA 1.082 57.184 56.100 0.003 0.000 0.952 325 R CB -0.451 29.831 30.300 -0.030 0.000 0.850 325 R HN 0.141 nan 8.270 nan 0.000 0.433 326 L N 1.513 122.718 121.223 -0.031 0.000 2.042 326 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 326 L C 2.046 178.858 176.870 -0.097 0.000 1.076 326 L CA 1.798 56.596 54.840 -0.070 0.000 0.749 326 L CB -0.316 41.665 42.059 -0.130 0.000 0.893 326 L HN 0.168 nan 8.230 nan 0.000 0.432 327 Q N -2.166 117.553 119.800 -0.135 0.000 2.119 327 Q HA -0.252 4.087 4.340 -0.001 0.000 0.201 327 Q C 2.104 178.077 176.000 -0.045 0.000 0.972 327 Q CA 1.981 57.689 55.803 -0.159 0.000 0.847 327 Q CB -0.376 28.220 28.738 -0.238 0.000 0.903 327 Q HN 0.656 nan 8.270 nan 0.000 0.433 328 Y N 0.915 121.161 120.300 -0.090 0.000 2.200 328 Y HA -0.180 4.370 4.550 -0.001 0.000 0.290 328 Y C 1.845 177.723 175.900 -0.036 0.000 1.137 328 Y CA 1.163 59.233 58.100 -0.050 0.000 1.163 328 Y CB -0.002 38.440 38.460 -0.031 0.000 0.988 328 Y HN -0.006 nan 8.280 nan 0.000 0.518 329 I N -0.010 120.628 120.570 0.114 0.000 2.163 329 I HA -0.370 3.799 4.170 -0.001 0.000 0.243 329 I C 2.258 178.344 176.117 -0.051 0.000 1.085 329 I CA 1.737 63.060 61.300 0.037 0.000 1.347 329 I CB -0.375 37.658 38.000 0.055 0.000 1.044 329 I HN 0.263 nan 8.210 nan 0.000 0.408 330 I N -0.145 120.395 120.570 -0.049 0.000 2.202 330 I HA -0.255 3.915 4.170 -0.001 0.000 0.242 330 I C 2.483 178.561 176.117 -0.066 0.000 1.091 330 I CA 1.574 62.856 61.300 -0.031 0.000 1.368 330 I CB -0.541 37.461 38.000 0.003 0.000 1.058 330 I HN 0.235 nan 8.210 nan 0.000 0.410 331 T N 0.359 114.844 114.554 -0.115 0.000 2.812 331 T HA -0.058 4.291 4.350 -0.001 0.000 0.264 331 T C 1.659 176.236 174.700 -0.204 0.000 1.042 331 T CA 1.228 63.247 62.100 -0.135 0.000 1.140 331 T CB -0.119 68.669 68.868 -0.133 0.000 0.870 331 T HN 0.344 nan 8.240 nan 0.000 0.445 332 N N 0.216 118.693 118.700 -0.371 0.000 2.508 332 N HA 0.083 4.823 4.740 -0.001 0.000 0.186 332 N C 1.964 177.301 175.510 -0.288 0.000 1.034 332 N CA 0.543 53.323 53.050 -0.450 0.000 0.885 332 N CB 0.175 38.078 38.487 -0.972 0.000 1.135 332 N HN 0.135 nan 8.380 nan 0.000 0.435 333 V N 2.193 121.958 119.914 -0.248 0.000 2.323 333 V HA -0.057 4.062 4.120 -0.001 0.000 0.244 333 V C 2.162 178.223 176.094 -0.055 0.000 1.041 333 V CA 1.248 63.498 62.300 -0.085 0.000 1.025 333 V CB -0.320 31.501 31.823 -0.003 0.000 0.656 333 V HN 0.201 nan 8.190 nan 0.000 0.451 334 L N -1.025 120.164 121.223 -0.057 0.000 2.529 334 L HA 0.171 4.510 4.340 -0.001 0.000 0.223 334 L C 0.995 177.844 176.870 -0.035 0.000 1.113 334 L CA 0.152 54.974 54.840 -0.030 0.000 0.861 334 L CB -0.343 41.710 42.059 -0.009 0.000 1.012 334 L HN 0.297 nan 8.230 nan 0.000 0.461 335 K N 0.291 120.655 120.400 -0.060 0.000 3.012 335 K HA -0.198 4.122 4.320 -0.001 0.000 0.259 335 K C 0.262 176.842 176.600 -0.033 0.000 0.989 335 K CA 0.364 56.619 56.287 -0.054 0.000 0.728 335 K CB -1.497 30.977 32.500 -0.043 0.000 1.260 335 K HN 0.375 nan 8.250 nan 0.000 0.480 336 A N 1.137 123.942 122.820 -0.024 0.000 2.328 336 A HA 0.516 4.836 4.320 -0.001 0.000 0.284 336 A C 0.673 178.256 177.584 -0.002 0.000 1.160 336 A CA 0.208 52.242 52.037 -0.004 0.000 0.818 336 A CB 0.410 19.421 19.000 0.019 0.000 1.087 336 A HN 0.436 nan 8.150 nan 0.000 0.504 337 Q N 1.703 121.499 119.800 -0.006 0.000 2.276 337 Q HA 0.462 4.801 4.340 -0.001 0.000 0.267 337 Q C 0.046 176.046 176.000 -0.000 0.000 1.135 337 Q CA 0.404 56.203 55.803 -0.008 0.000 0.910 337 Q CB -0.771 27.958 28.738 -0.016 0.000 1.271 337 Q HN 0.805 nan 8.270 nan 0.000 0.417 338 T N 1.767 116.332 114.554 0.018 0.000 2.792 338 T HA 0.570 4.920 4.350 -0.001 0.000 0.280 338 T C -0.052 174.667 174.700 0.032 0.000 0.990 338 T CA -0.160 61.966 62.100 0.043 0.000 0.960 338 T CB 1.374 70.319 68.868 0.128 0.000 0.939 338 T HN 0.759 nan 8.240 nan 0.000 0.439 339 S N 1.611 117.324 115.700 0.020 0.000 2.505 339 S HA 0.593 5.062 4.470 -0.001 0.000 0.280 339 S C 1.379 175.999 174.600 0.032 0.000 1.197 339 S CA -0.187 58.022 58.200 0.016 0.000 1.138 339 S CB 0.470 63.668 63.200 -0.003 0.000 1.010 339 S HN 1.322 nan 8.310 nan 0.000 0.480 340 G N 2.678 111.504 108.800 0.044 0.000 2.377 340 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.250 340 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.250 340 G C 0.088 175.044 174.900 0.092 0.000 1.039 340 G CA 0.342 45.476 45.100 0.057 0.000 0.625 340 G HN 0.698 nan 8.290 nan 0.000 0.526 341 K N 1.592 122.063 120.400 0.119 0.000 2.368 341 K HA 0.455 4.774 4.320 -0.001 0.000 0.282 341 K C 0.138 176.879 176.600 0.234 0.000 1.035 341 K CA 0.178 56.597 56.287 0.219 0.000 0.973 341 K CB 0.641 33.288 32.500 0.246 0.000 0.957 341 K HN 0.436 nan 8.250 nan 0.000 0.474 342 E N 1.560 121.862 120.200 0.170 0.000 2.212 342 E HA 0.282 4.631 4.350 -0.001 0.000 0.268 342 E C -1.336 175.000 176.600 -0.440 0.000 0.902 342 E CA -0.797 55.510 56.400 -0.156 0.000 0.779 342 E CB 2.538 32.120 29.700 -0.197 0.000 1.172 342 E HN 0.154 nan 8.360 nan 0.000 0.409 343 V N 3.293 122.641 119.914 -0.943 0.000 2.547 343 V HA 0.512 4.632 4.120 -0.001 0.000 0.299 343 V C -1.665 173.744 176.094 -1.141 0.000 1.040 343 V CA -0.443 61.132 62.300 -1.207 0.000 0.913 343 V CB 0.797 31.604 31.823 -1.693 0.000 0.992 343 V HN 0.604 nan 8.190 nan 0.000 0.449 344 W N 3.382 124.466 121.300 -0.361 0.000 3.022 344 W HA 0.656 5.315 4.660 -0.001 0.000 0.335 344 W C -0.760 175.647 176.519 -0.186 0.000 1.133 344 W CA -0.874 56.347 57.345 -0.207 0.000 1.219 344 W CB 1.957 31.340 29.460 -0.129 0.000 1.409 344 W HN 0.350 nan 8.180 nan 0.000 0.507 345 V N 5.203 125.175 119.914 0.097 0.000 2.432 345 V HA 0.461 4.580 4.120 -0.001 0.000 0.275 345 V C 0.316 176.446 176.094 0.061 0.000 1.043 345 V CA -0.544 61.777 62.300 0.036 0.000 0.925 345 V CB 0.071 31.897 31.823 0.005 0.000 0.985 345 V HN 0.497 nan 8.190 nan 0.000 0.466 346 I N 1.738 122.316 120.570 0.014 0.000 3.322 346 I HA 1.067 5.236 4.170 -0.001 0.000 0.313 346 I C 0.618 176.703 176.117 -0.054 0.000 1.129 346 I CA -0.256 61.034 61.300 -0.017 0.000 0.963 346 I CB 1.996 39.977 38.000 -0.030 0.000 1.273 346 I HN 0.877 nan 8.210 nan 0.000 0.473 347 G N 1.858 110.614 108.800 -0.074 0.000 2.498 347 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.251 347 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.251 347 G C -0.420 174.458 174.900 -0.037 0.000 1.170 347 G CA 0.430 45.482 45.100 -0.080 0.000 0.944 347 G HN 1.145 nan 8.290 nan 0.000 0.567 348 E N 0.648 120.828 120.200 -0.034 0.000 2.200 348 E HA 0.491 4.840 4.350 -0.001 0.000 0.283 348 E C 0.422 177.014 176.600 -0.013 0.000 1.015 348 E CA -0.429 55.962 56.400 -0.014 0.000 0.819 348 E CB 0.776 30.467 29.700 -0.015 0.000 1.081 348 E HN 0.555 nan 8.360 nan 0.000 0.397 349 Q N 2.923 122.721 119.800 -0.003 0.000 2.300 349 Q HA 0.343 4.682 4.340 -0.001 0.000 0.280 349 Q C -0.447 175.547 176.000 -0.010 0.000 1.033 349 Q CA 1.066 56.866 55.803 -0.005 0.000 0.903 349 Q CB 0.863 29.602 28.738 0.002 0.000 1.195 349 Q HN 0.683 nan 8.270 nan 0.000 0.386 350 G N 1.492 110.283 108.800 -0.016 0.000 2.321 350 G HA2 0.071 4.030 3.960 -0.001 0.000 0.296 350 G HA3 0.071 4.030 3.960 -0.001 0.000 0.296 350 G C -0.472 174.414 174.900 -0.023 0.000 1.287 350 G CA -0.095 44.992 45.100 -0.021 0.000 0.846 350 G HN 0.297 nan 8.290 nan 0.000 0.508 351 E N -0.444 119.740 120.200 -0.026 0.000 2.107 351 E HA 0.004 4.354 4.350 -0.001 0.000 0.191 351 E C 0.778 177.364 176.600 -0.023 0.000 0.982 351 E CA 1.061 57.447 56.400 -0.024 0.000 0.809 351 E CB -0.023 29.663 29.700 -0.024 0.000 0.756 351 E HN 0.476 nan 8.360 nan 0.000 0.459 352 D N 1.267 121.651 120.400 -0.026 0.000 2.344 352 D HA 0.087 4.726 4.640 -0.001 0.000 0.253 352 D C -0.607 175.678 176.300 -0.026 0.000 1.255 352 D CA 0.244 54.229 54.000 -0.025 0.000 0.894 352 D CB 0.086 40.869 40.800 -0.029 0.000 1.067 352 D HN 0.138 nan 8.370 nan 0.000 0.492 353 K N 2.009 122.395 120.400 -0.023 0.000 2.164 353 K HA 0.489 4.808 4.320 -0.001 0.000 0.258 353 K C -0.715 175.869 176.600 -0.027 0.000 0.951 353 K CA -1.018 55.254 56.287 -0.025 0.000 0.844 353 K CB 2.435 34.922 32.500 -0.023 0.000 1.099 353 K HN 0.122 nan 8.250 nan 0.000 0.435 354 V N 4.295 124.189 119.914 -0.033 0.000 2.495 354 V HA 0.394 4.514 4.120 -0.001 0.000 0.298 354 V C -0.626 175.447 176.094 -0.034 0.000 1.031 354 V CA -1.021 61.256 62.300 -0.038 0.000 0.871 354 V CB 1.078 32.862 31.823 -0.065 0.000 0.988 354 V HN 0.566 nan 8.190 nan 0.000 0.432 355 L N 2.488 123.695 121.223 -0.026 0.000 2.301 355 L HA 1.058 5.398 4.340 -0.001 0.000 0.264 355 L C -0.298 176.565 176.870 -0.013 0.000 1.016 355 L CA -0.448 54.362 54.840 -0.050 0.000 0.821 355 L CB 2.012 44.003 42.059 -0.113 0.000 1.346 355 L HN 0.587 nan 8.230 nan 0.000 0.429 356 T N -0.536 113.992 114.554 -0.045 0.000 2.889 356 T HA 0.637 4.987 4.350 -0.001 0.000 0.315 356 T C -2.151 172.544 174.700 -0.009 0.000 1.291 356 T CA -0.228 61.919 62.100 0.078 0.000 1.028 356 T CB 0.643 69.609 68.868 0.163 0.000 1.235 356 T HN 0.566 nan 8.240 nan 0.000 0.491 357 W N 2.227 123.609 121.300 0.138 0.000 2.606 357 W HA 0.595 5.255 4.660 -0.001 0.000 0.332 357 W C 0.079 176.703 176.519 0.174 0.000 1.052 357 W CA -0.656 56.763 57.345 0.123 0.000 1.223 357 W CB 1.726 31.225 29.460 0.064 0.000 1.383 357 W HN 0.648 nan 8.180 nan 0.000 0.524 358 S N 2.035 117.993 115.700 0.430 0.000 2.532 358 S HA 0.882 5.352 4.470 -0.001 0.000 0.256 358 S C -0.367 174.395 174.600 0.271 0.000 1.298 358 S CA -0.421 57.984 58.200 0.341 0.000 1.166 358 S CB 0.698 64.145 63.200 0.411 0.000 1.022 358 S HN 0.932 nan 8.310 nan 0.000 0.480 362 E N 1.318 121.511 120.200 -0.012 0.000 2.316 362 E HA 0.454 4.804 4.350 -0.001 0.000 0.275 362 E C -0.149 176.424 176.600 -0.045 0.000 1.029 362 E CA -0.460 55.923 56.400 -0.027 0.000 0.871 362 E CB 1.119 30.801 29.700 -0.029 0.000 1.022 362 E HN 0.459 nan 8.360 nan 0.000 0.418 363 V N 2.946 122.829 119.914 -0.052 0.000 2.488 363 V HA 0.403 4.523 4.120 -0.001 0.000 0.277 363 V C 0.345 176.384 176.094 -0.093 0.000 1.046 363 V CA -0.355 61.901 62.300 -0.074 0.000 0.986 363 V CB 1.081 32.860 31.823 -0.074 0.000 0.989 363 V HN 0.682 nan 8.190 nan 0.000 0.475 364 V N 4.887 124.730 119.914 -0.119 0.000 2.680 364 V HA 0.539 4.658 4.120 -0.001 0.000 0.309 364 V C 0.410 176.416 176.094 -0.146 0.000 1.052 364 V CA -0.385 61.838 62.300 -0.129 0.000 0.908 364 V CB 2.463 34.190 31.823 -0.160 0.000 1.001 364 V HN 1.022 nan 8.190 nan 0.000 0.431 365 S N 5.108 120.735 115.700 -0.122 0.000 2.575 365 S HA -0.015 4.454 4.470 -0.001 0.000 0.295 365 S C 1.145 175.715 174.600 -0.050 0.000 1.267 365 S CA 0.298 58.433 58.200 -0.109 0.000 1.074 365 S CB 0.123 63.282 63.200 -0.068 0.000 0.829 365 S HN 0.888 nan 8.310 nan 0.000 0.497 366 H N 3.994 123.021 119.070 -0.072 0.000 2.319 366 H HA -0.089 4.467 4.556 -0.001 0.000 0.299 366 H C 2.551 177.844 175.328 -0.058 0.000 1.092 366 H CA 2.352 58.358 56.048 -0.069 0.000 1.302 366 H CB -1.226 28.512 29.762 -0.041 0.000 1.373 366 H HN 0.929 nan 8.280 nan 0.000 0.497 367 T N -1.216 113.394 114.554 0.093 0.000 2.684 367 T HA -0.208 4.142 4.350 -0.001 0.000 0.267 367 T C 2.417 177.125 174.700 0.014 0.000 1.036 367 T CA 2.287 64.411 62.100 0.040 0.000 1.148 367 T CB -0.689 68.194 68.868 0.025 0.000 0.863 367 T HN 0.437 nan 8.240 nan 0.000 0.436 368 S N 1.077 116.773 115.700 -0.006 0.000 2.383 368 S HA -0.184 4.286 4.470 -0.001 0.000 0.227 368 S C 2.353 176.930 174.600 -0.038 0.000 1.026 368 S CA 1.224 59.410 58.200 -0.023 0.000 0.981 368 S CB -0.730 62.447 63.200 -0.039 0.000 0.818 368 S HN 0.701 nan 8.310 nan 0.000 0.472 369 Q N 0.527 120.283 119.800 -0.072 0.000 2.079 369 Q HA -0.060 4.279 4.340 -0.001 0.000 0.200 369 Q C 2.115 178.102 176.000 -0.023 0.000 0.974 369 Q CA 1.730 57.445 55.803 -0.147 0.000 0.840 369 Q CB -0.262 28.303 28.738 -0.288 0.000 0.898 369 Q HN 0.523 nan 8.270 nan 0.000 0.430 370 V N 0.984 120.904 119.914 0.009 0.000 2.295 370 V HA -0.301 3.818 4.120 -0.001 0.000 0.246 370 V C 2.248 178.377 176.094 0.058 0.000 1.049 370 V CA 2.147 64.476 62.300 0.049 0.000 1.024 370 V CB -0.605 31.235 31.823 0.027 0.000 0.648 370 V HN 0.444 nan 8.190 nan 0.000 0.447 371 Q N -0.767 119.055 119.800 0.037 0.000 2.061 371 Q HA -0.253 4.087 4.340 -0.001 0.000 0.204 371 Q C 2.265 178.296 176.000 0.051 0.000 0.984 371 Q CA 2.037 57.862 55.803 0.035 0.000 0.846 371 Q CB -0.401 28.349 28.738 0.020 0.000 0.902 371 Q HN 0.535 nan 8.270 nan 0.000 0.421 372 L N 0.433 121.691 121.223 0.058 0.000 1.989 372 L HA -0.201 4.139 4.340 -0.001 0.000 0.211 372 L C 2.111 179.066 176.870 0.141 0.000 1.071 372 L CA 1.984 56.878 54.840 0.090 0.000 0.749 372 L CB -0.744 41.370 42.059 0.092 0.000 0.890 372 L HN 0.033 nan 8.230 nan 0.000 0.431 373 S N 0.263 116.088 115.700 0.209 0.000 2.359 373 S HA -0.189 4.280 4.470 -0.001 0.000 0.224 373 S C 1.756 176.424 174.600 0.112 0.000 1.035 373 S CA 1.493 59.830 58.200 0.228 0.000 1.018 373 S CB -0.689 62.710 63.200 0.332 0.000 0.876 373 S HN 0.551 nan 8.310 nan 0.000 0.448 374 N N 1.212 119.964 118.700 0.087 0.000 2.104 374 N HA -0.063 4.677 4.740 -0.001 0.000 0.190 374 N C 1.802 177.336 175.510 0.040 0.000 1.024 374 N CA 1.139 54.220 53.050 0.052 0.000 0.853 374 N CB -0.294 38.218 38.487 0.041 0.000 1.008 374 N HN 0.393 nan 8.380 nan 0.000 0.424 375 R N 0.449 120.976 120.500 0.044 0.000 2.066 375 R HA 0.083 4.423 4.340 -0.001 0.000 0.232 375 R C 2.253 178.571 176.300 0.031 0.000 1.131 375 R CA 1.294 57.414 56.100 0.034 0.000 0.955 375 R CB -0.375 29.945 30.300 0.033 0.000 0.851 375 R HN 0.186 nan 8.270 nan 0.000 0.432 376 A N 0.866 123.709 122.820 0.039 0.000 1.933 376 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 376 A C 2.099 179.689 177.584 0.010 0.000 1.175 376 A CA 1.498 53.550 52.037 0.025 0.000 0.628 376 A CB -0.397 18.618 19.000 0.026 0.000 0.814 376 A HN 0.235 nan 8.150 nan 0.000 0.444 377 M N -0.089 119.518 119.600 0.011 0.000 2.117 377 M HA -0.106 4.374 4.480 -0.001 0.000 0.262 377 M C 1.697 177.999 176.300 0.003 0.000 1.065 377 M CA 1.764 57.064 55.300 -0.000 0.000 1.114 377 M CB -0.542 32.061 32.600 0.004 0.000 1.361 377 M HN 0.404 nan 8.290 nan 0.000 0.408 378 E N 0.094 120.300 120.200 0.010 0.000 2.077 378 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 378 E C 2.194 178.799 176.600 0.009 0.000 0.989 378 E CA 1.518 57.923 56.400 0.008 0.000 0.800 378 E CB -0.645 29.062 29.700 0.011 0.000 0.746 378 E HN 0.553 nan 8.360 nan 0.000 0.452 379 L N 0.445 121.676 121.223 0.013 0.000 2.046 379 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 379 L C 2.637 179.515 176.870 0.013 0.000 1.077 379 L CA 0.682 55.532 54.840 0.017 0.000 0.747 379 L CB -0.465 41.609 42.059 0.025 0.000 0.896 379 L HN 0.137 nan 8.230 nan 0.000 0.432 380 L N -0.110 121.116 121.223 0.006 0.000 2.056 380 L HA -0.160 4.180 4.340 -0.001 0.000 0.207 380 L C 2.658 179.522 176.870 -0.010 0.000 1.078 380 L CA 1.651 56.489 54.840 -0.004 0.000 0.749 380 L CB -0.427 41.624 42.059 -0.014 0.000 0.901 380 L HN 0.055 nan 8.230 nan 0.000 0.433 381 R N -1.262 119.233 120.500 -0.008 0.000 2.189 381 R HA -0.065 4.275 4.340 -0.001 0.000 0.223 381 R C 2.169 178.463 176.300 -0.010 0.000 1.092 381 R CA 1.107 57.200 56.100 -0.011 0.000 0.989 381 R CB -0.372 29.922 30.300 -0.009 0.000 0.876 381 R HN 0.366 nan 8.270 nan 0.000 0.457 382 V N 1.258 121.170 119.914 -0.005 0.000 3.129 382 V HA -0.043 4.076 4.120 -0.001 0.000 0.259 382 V C 0.244 176.335 176.094 -0.005 0.000 1.116 382 V CA 0.875 63.174 62.300 -0.002 0.000 1.127 382 V CB -0.163 31.662 31.823 0.004 0.000 0.742 382 V HN 0.141 nan 8.190 nan 0.000 0.474 383 K N 1.202 121.596 120.400 -0.011 0.000 2.298 383 K HA 0.413 4.733 4.320 -0.001 0.000 0.280 383 K C 0.549 177.128 176.600 -0.035 0.000 1.032 383 K CA 0.272 56.547 56.287 -0.020 0.000 0.958 383 K CB 0.997 33.480 32.500 -0.029 0.000 0.978 383 K HN 0.391 nan 8.250 nan 0.000 0.472 384 G N 1.402 110.179 108.800 -0.038 0.000 2.616 384 G HA2 0.066 4.025 3.960 -0.001 0.000 0.268 384 G HA3 0.066 4.025 3.960 -0.001 0.000 0.268 384 G C -0.631 174.209 174.900 -0.100 0.000 1.213 384 G CA -0.455 44.613 45.100 -0.052 0.000 0.926 384 G HN 0.586 nan 8.290 nan 0.000 0.523 385 Q N 0.427 120.163 119.800 -0.107 0.000 2.798 385 Q HA 0.200 4.539 4.340 -0.001 0.000 0.250 385 Q C -0.188 175.709 176.000 -0.172 0.000 1.006 385 Q CA -0.666 55.043 55.803 -0.158 0.000 0.759 385 Q CB 1.355 30.026 28.738 -0.111 0.000 1.201 385 Q HN 0.327 nan 8.270 nan 0.000 0.486 386 R N 0.215 120.558 120.500 -0.262 0.000 2.707 386 R HA 0.190 4.529 4.340 -0.001 0.000 0.270 386 R C 1.083 177.236 176.300 -0.245 0.000 1.083 386 R CA -0.043 55.924 56.100 -0.221 0.000 1.182 386 R CB 0.590 30.762 30.300 -0.214 0.000 1.084 386 R HN 0.411 nan 8.270 nan 0.000 0.528 387 S N 1.677 117.330 115.700 -0.078 0.000 2.374 387 S HA -0.161 4.308 4.470 -0.001 0.000 0.227 387 S C 1.782 176.387 174.600 0.009 0.000 1.037 387 S CA 1.730 59.922 58.200 -0.014 0.000 1.024 387 S CB -0.206 63.027 63.200 0.054 0.000 0.861 387 S HN 0.791 nan 8.310 nan 0.000 0.456 388 W N 1.747 123.044 121.300 -0.005 0.000 2.358 388 W HA -0.057 4.603 4.660 -0.000 0.000 0.303 388 W C 1.762 178.277 176.519 -0.007 0.000 1.208 388 W CA 1.104 58.444 57.345 -0.009 0.000 1.274 388 W CB -1.348 28.103 29.460 -0.015 0.000 1.138 388 W HN 0.196 nan 8.180 nan 0.000 0.515 389 S N 1.711 116.941 115.700 -0.783 0.000 2.356 389 S HA -0.159 4.311 4.470 -0.001 0.000 0.223 389 S C 2.096 176.533 174.600 -0.272 0.000 1.032 389 S CA 1.983 59.761 58.200 -0.704 0.000 1.005 389 S CB -0.754 61.889 63.200 -0.928 0.000 0.867 389 S HN 0.168 nan 8.310 nan 0.000 0.449 390 V N 1.849 121.638 119.914 -0.207 0.000 2.343 390 V HA -0.136 3.984 4.120 -0.001 0.000 0.247 390 V C 2.650 178.726 176.094 -0.029 0.000 1.051 390 V CA 1.868 64.114 62.300 -0.091 0.000 1.036 390 V CB -1.605 30.178 31.823 -0.065 0.000 0.654 390 V HN 0.582 nan 8.190 nan 0.000 0.451 391 G N 0.027 108.827 108.800 -0.000 0.000 2.446 391 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.217 391 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.217 391 G C 1.587 176.516 174.900 0.048 0.000 1.168 391 G CA 1.068 46.193 45.100 0.041 0.000 0.771 391 G HN 0.465 nan 8.290 nan 0.000 0.551 392 L N 1.401 122.661 121.223 0.062 0.000 2.017 392 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 392 L C 3.362 180.258 176.870 0.043 0.000 1.073 392 L CA 1.684 56.566 54.840 0.069 0.000 0.745 392 L CB -0.558 41.562 42.059 0.102 0.000 0.894 392 L HN 0.458 nan 8.230 nan 0.000 0.432 393 S N -0.814 114.895 115.700 0.015 0.000 2.383 393 S HA -0.124 4.345 4.470 -0.001 0.000 0.227 393 S C 1.940 176.556 174.600 0.026 0.000 1.026 393 S CA 1.065 59.281 58.200 0.028 0.000 0.981 393 S CB -0.756 62.450 63.200 0.011 0.000 0.818 393 S HN 0.155 nan 8.310 nan 0.000 0.472 394 V N 2.742 122.665 119.914 0.015 0.000 2.295 394 V HA -0.145 3.974 4.120 -0.001 0.000 0.246 394 V C 3.195 179.293 176.094 0.006 0.000 1.049 394 V CA 1.772 64.077 62.300 0.007 0.000 1.024 394 V CB -1.550 30.283 31.823 0.016 0.000 0.648 394 V HN 0.681 nan 8.190 nan 0.000 0.447 395 A N -0.080 122.755 122.820 0.024 0.000 1.940 395 A HA -0.322 3.998 4.320 -0.001 0.000 0.219 395 A C 2.033 179.636 177.584 0.032 0.000 1.176 395 A CA 2.315 54.370 52.037 0.029 0.000 0.631 395 A CB -0.707 18.318 19.000 0.043 0.000 0.814 395 A HN 0.626 nan 8.150 nan 0.000 0.446 396 D N -0.937 119.490 120.400 0.046 0.000 2.144 396 D HA -0.116 4.523 4.640 -0.001 0.000 0.200 396 D C 1.990 178.310 176.300 0.034 0.000 0.978 396 D CA 1.494 55.542 54.000 0.081 0.000 0.833 396 D CB -0.191 40.692 40.800 0.138 0.000 0.961 396 D HN 0.464 nan 8.370 nan 0.000 0.470 397 M N -0.573 118.972 119.600 -0.092 0.000 2.132 397 M HA -0.123 4.356 4.480 -0.001 0.000 0.263 397 M C 2.190 178.404 176.300 -0.144 0.000 1.065 397 M CA 0.770 55.880 55.300 -0.317 0.000 1.122 397 M CB -0.025 32.395 32.600 -0.299 0.000 1.365 397 M HN -0.016 nan 8.290 nan 0.000 0.411 398 V N 0.437 120.318 119.914 -0.055 0.000 2.343 398 V HA -0.292 3.828 4.120 -0.001 0.000 0.247 398 V C 2.042 178.140 176.094 0.006 0.000 1.051 398 V CA 2.048 64.340 62.300 -0.014 0.000 1.036 398 V CB -0.763 31.062 31.823 0.003 0.000 0.654 398 V HN 0.460 nan 8.190 nan 0.000 0.451 399 D N 0.365 120.777 120.400 0.020 0.000 2.106 399 D HA -0.166 4.473 4.640 -0.001 0.000 0.191 399 D C 2.361 178.693 176.300 0.053 0.000 0.997 399 D CA 2.041 56.066 54.000 0.043 0.000 0.834 399 D CB -0.155 40.682 40.800 0.061 0.000 0.956 399 D HN 0.412 nan 8.370 nan 0.000 0.448 400 S N -0.370 115.370 115.700 0.068 0.000 2.370 400 S HA -0.141 4.329 4.470 -0.001 0.000 0.226 400 S C 2.221 176.855 174.600 0.058 0.000 1.033 400 S CA 0.945 59.205 58.200 0.100 0.000 1.011 400 S CB -0.216 63.102 63.200 0.198 0.000 0.852 400 S HN 0.339 nan 8.310 nan 0.000 0.457 401 I N 1.469 122.053 120.570 0.023 0.000 2.133 401 I HA -0.149 4.021 4.170 -0.001 0.000 0.238 401 I C 2.481 178.618 176.117 0.034 0.000 1.074 401 I CA 1.268 62.584 61.300 0.027 0.000 1.342 401 I CB -0.634 37.377 38.000 0.018 0.000 1.053 401 I HN 0.266 nan 8.210 nan 0.000 0.404 402 V N -1.359 118.574 119.914 0.032 0.000 2.667 402 V HA -0.062 4.057 4.120 -0.001 0.000 0.252 402 V C 1.461 177.574 176.094 0.032 0.000 1.065 402 V CA 1.693 64.012 62.300 0.032 0.000 1.083 402 V CB -0.737 31.104 31.823 0.029 0.000 0.692 402 V HN 0.422 nan 8.190 nan 0.000 0.468 403 N N 1.025 119.747 118.700 0.036 0.000 2.230 403 N HA 0.079 4.819 4.740 -0.001 0.000 0.202 403 N C 0.496 176.029 175.510 0.039 0.000 1.119 403 N CA 0.569 53.640 53.050 0.036 0.000 0.851 403 N CB -0.179 38.332 38.487 0.039 0.000 0.990 403 N HN 0.648 nan 8.380 nan 0.000 0.497 404 N N 1.491 120.215 118.700 0.040 0.000 2.714 404 N HA -0.185 4.554 4.740 -0.001 0.000 0.252 404 N C 0.609 176.147 175.510 0.047 0.000 1.014 404 N CA 0.412 53.486 53.050 0.041 0.000 0.735 404 N CB -0.778 37.728 38.487 0.032 0.000 0.924 404 N HN 0.282 nan 8.380 nan 0.000 0.540 405 K N 0.579 121.016 120.400 0.062 0.000 2.283 405 K HA -0.053 4.266 4.320 -0.001 0.000 0.202 405 K C 0.408 177.047 176.600 0.065 0.000 1.048 405 K CA 0.978 57.306 56.287 0.068 0.000 0.948 405 K CB -0.032 32.524 32.500 0.093 0.000 0.742 405 K HN 0.445 nan 8.250 nan 0.000 0.458 406 K N 0.988 121.428 120.400 0.067 0.000 3.077 406 K HA -0.208 4.112 4.320 -0.001 0.000 0.264 406 K C -0.347 176.290 176.600 0.061 0.000 1.008 406 K CA 0.566 56.887 56.287 0.057 0.000 0.740 406 K CB -1.182 31.342 32.500 0.040 0.000 1.273 406 K HN 0.171 nan 8.250 nan 0.000 0.477 407 K N 1.046 121.501 120.400 0.092 0.000 2.143 407 K HA 0.317 4.636 4.320 -0.001 0.000 0.272 407 K C -0.125 176.491 176.600 0.026 0.000 1.001 407 K CA -0.698 55.623 56.287 0.057 0.000 0.915 407 K CB 1.119 33.659 32.500 0.067 0.000 1.047 407 K HN -0.010 nan 8.250 nan 0.000 0.458 408 V N 5.272 125.159 119.914 -0.046 0.000 2.508 408 V HA 0.133 4.252 4.120 -0.001 0.000 0.281 408 V C -0.074 175.856 176.094 -0.274 0.000 1.041 408 V CA -0.084 62.132 62.300 -0.142 0.000 1.016 408 V CB 0.432 32.145 31.823 -0.183 0.000 0.984 408 V HN 0.735 nan 8.190 nan 0.000 0.478 409 H N 2.330 121.321 119.070 -0.132 0.000 2.600 409 H HA 0.296 4.851 4.556 -0.001 0.000 0.357 409 H C -0.335 174.880 175.328 -0.188 0.000 1.106 409 H CA -0.510 55.509 56.048 -0.048 0.000 1.193 409 H CB 2.186 31.954 29.762 0.010 0.000 1.594 409 H HN 0.556 nan 8.280 nan 0.000 0.526 410 S N 2.972 118.683 115.700 0.019 0.000 2.416 410 S HA 0.297 4.766 4.470 -0.001 0.000 0.302 410 S C 0.058 174.679 174.600 0.034 0.000 1.120 410 S CA -0.691 57.492 58.200 -0.030 0.000 1.067 410 S CB -1.122 62.130 63.200 0.087 0.000 1.057 410 S HN 0.439 nan 8.310 nan 0.000 0.518 411 V N 2.704 122.615 119.914 -0.005 0.000 3.001 411 V HA 0.689 4.808 4.120 -0.001 0.000 0.314 411 V C 0.084 176.190 176.094 0.020 0.000 1.099 411 V CA -1.084 61.229 62.300 0.021 0.000 0.989 411 V CB 1.575 33.411 31.823 0.023 0.000 1.040 411 V HN 0.590 nan 8.190 nan 0.000 0.434 412 S N 2.126 117.862 115.700 0.059 0.000 2.481 412 S HA 0.646 5.115 4.470 -0.001 0.000 0.282 412 S C 0.203 174.919 174.600 0.193 0.000 1.243 412 S CA 0.357 58.626 58.200 0.116 0.000 1.078 412 S CB 0.038 63.316 63.200 0.130 0.000 0.916 412 S HN 1.550 nan 8.310 nan 0.000 0.495 413 A N 2.936 125.820 122.820 0.107 0.000 2.515 413 A HA 0.690 5.009 4.320 -0.001 0.000 0.296 413 A C -0.699 176.609 177.584 -0.460 0.000 1.094 413 A CA -0.920 51.093 52.037 -0.039 0.000 0.718 413 A CB 0.726 19.651 19.000 -0.125 0.000 1.307 413 A HN 0.649 nan 8.150 nan 0.000 0.408 414 L N 1.643 122.269 121.223 -0.995 0.000 2.615 414 L HA 0.352 4.691 4.340 -0.001 0.000 0.271 414 L C 1.115 177.712 176.870 -0.454 0.000 1.183 414 L CA 1.347 55.456 54.840 -1.219 0.000 0.933 414 L CB 0.538 41.888 42.059 -1.182 0.000 1.199 414 L HN 0.877 nan 8.230 nan 0.000 0.487 415 A N 4.893 127.536 122.820 -0.295 0.000 2.348 415 A HA 0.088 4.407 4.320 -0.001 0.000 0.224 415 A C 1.079 178.742 177.584 0.132 0.000 1.227 415 A CA -0.229 51.815 52.037 0.012 0.000 0.885 415 A CB -0.276 18.727 19.000 0.005 0.000 0.933 415 A HN 0.708 nan 8.150 nan 0.000 0.506 416 K N 0.301 120.688 120.400 -0.022 0.000 2.472 416 K HA 0.262 4.581 4.320 -0.001 0.000 0.280 416 K C 1.139 177.675 176.600 -0.108 0.000 1.028 416 K CA 1.074 57.333 56.287 -0.046 0.000 1.045 416 K CB -0.141 32.316 32.500 -0.071 0.000 0.902 416 K HN 0.674 nan 8.250 nan 0.000 0.478 417 G N 3.140 111.840 108.800 -0.166 0.000 2.232 417 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.226 417 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.226 417 G C -0.777 173.814 174.900 -0.516 0.000 0.996 417 G CA -0.087 44.792 45.100 -0.369 0.000 0.626 417 G HN 0.582 nan 8.290 nan 0.000 0.509 418 Y N -0.584 119.670 120.300 -0.076 0.000 2.377 418 Y HA 0.558 5.107 4.550 -0.001 0.000 0.339 418 Y C 0.957 176.861 175.900 0.007 0.000 1.011 418 Y CA -0.793 57.231 58.100 -0.126 0.000 1.093 418 Y CB 0.995 39.407 38.460 -0.081 0.000 1.201 418 Y HN 0.284 nan 8.280 nan 0.000 0.455 419 Y N 0.640 120.999 120.300 0.099 0.000 3.825 419 Y HA -0.274 4.276 4.550 -0.001 0.000 0.221 419 Y C 0.995 176.904 175.900 0.014 0.000 1.195 419 Y CA 1.433 59.562 58.100 0.048 0.000 1.699 419 Y CB -2.314 36.175 38.460 0.048 0.000 1.531 419 Y HN 0.957 nan 8.280 nan 0.000 0.640 420 D N -1.160 119.276 120.400 0.060 0.000 2.811 420 D HA -0.239 4.401 4.640 -0.001 0.000 0.231 420 D C 0.131 176.447 176.300 0.027 0.000 1.157 420 D CA 1.144 55.157 54.000 0.021 0.000 0.716 420 D CB -1.909 38.906 40.800 0.024 0.000 1.077 420 D HN 0.673 nan 8.370 nan 0.000 0.428 421 I N 0.770 121.367 120.570 0.045 0.000 2.396 421 I HA 0.224 4.393 4.170 -0.001 0.000 0.289 421 I C 1.660 177.760 176.117 -0.028 0.000 1.056 421 I CA 0.112 61.423 61.300 0.018 0.000 1.365 421 I CB 1.026 39.057 38.000 0.051 0.000 1.407 421 I HN 0.484 nan 8.210 nan 0.000 0.509 422 N N 3.604 122.274 118.700 -0.051 0.000 2.236 422 N HA 0.021 4.760 4.740 -0.001 0.000 0.196 422 N C 0.133 175.586 175.510 -0.095 0.000 1.114 422 N CA -0.360 52.652 53.050 -0.063 0.000 0.859 422 N CB 0.448 38.906 38.487 -0.049 0.000 0.982 422 N HN 0.569 nan 8.380 nan 0.000 0.493 423 S N 0.284 115.895 115.700 -0.149 0.000 2.651 423 S HA 0.252 4.721 4.470 -0.001 0.000 0.291 423 S C -0.274 174.261 174.600 -0.107 0.000 1.141 423 S CA -0.800 57.246 58.200 -0.257 0.000 1.027 423 S CB 1.817 64.643 63.200 -0.624 0.000 1.043 423 S HN 0.102 nan 8.310 nan 0.000 0.530 424 E N 1.314 121.515 120.200 0.001 0.000 1.865 424 E HA 0.377 4.726 4.350 -0.001 0.000 0.269 424 E C -0.358 176.372 176.600 0.215 0.000 1.177 424 E CA -0.504 56.002 56.400 0.177 0.000 0.932 424 E CB 0.432 30.418 29.700 0.475 0.000 1.066 424 E HN 0.563 nan 8.360 nan 0.000 0.405 425 V N -0.345 119.619 119.914 0.084 0.000 2.876 425 V HA 0.568 4.687 4.120 -0.001 0.000 0.312 425 V C -0.807 175.337 176.094 0.083 0.000 1.085 425 V CA -1.146 61.244 62.300 0.150 0.000 0.945 425 V CB 1.244 33.106 31.823 0.064 0.000 1.017 425 V HN 0.202 nan 8.190 nan 0.000 0.428 426 F N 3.604 123.576 119.950 0.038 0.000 2.404 426 F HA 0.808 5.335 4.527 -0.001 0.000 0.354 426 F C 0.059 175.853 175.800 -0.011 0.000 1.122 426 F CA -0.666 57.332 58.000 -0.003 0.000 1.080 426 F CB 1.349 40.352 39.000 0.005 0.000 1.131 426 F HN 0.379 nan 8.300 nan 0.000 0.471 427 L N 1.342 122.608 121.223 0.071 0.000 2.333 427 L HA 0.463 4.803 4.340 -0.001 0.000 0.263 427 L C 0.058 176.929 176.870 0.002 0.000 1.014 427 L CA -1.096 53.763 54.840 0.031 0.000 0.820 427 L CB 2.230 44.283 42.059 -0.010 0.000 1.352 427 L HN 0.405 nan 8.230 nan 0.000 0.421 428 S N 1.695 117.391 115.700 -0.007 0.000 2.488 428 S HA 0.579 5.049 4.470 -0.001 0.000 0.278 428 S C -0.636 173.926 174.600 -0.063 0.000 1.259 428 S CA -0.263 57.925 58.200 -0.020 0.000 1.061 428 S CB -0.317 62.883 63.200 -0.001 0.000 0.910 428 S HN 0.333 nan 8.310 nan 0.000 0.491 429 L N 6.736 127.894 121.223 -0.108 0.000 2.388 429 L HA 0.539 4.878 4.340 -0.001 0.000 0.264 429 L C -2.320 174.397 176.870 -0.255 0.000 0.998 429 L CA -2.559 52.174 54.840 -0.178 0.000 0.817 429 L CB 2.524 44.423 42.059 -0.267 0.000 1.338 429 L HN 0.436 nan 8.230 nan 0.000 0.414 430 P HA 0.114 nan 4.420 nan 0.000 0.275 430 P C -1.037 175.989 177.300 -0.456 0.000 1.276 430 P CA -0.205 62.505 63.100 -0.649 0.000 0.782 430 P CB 0.477 31.474 31.700 -1.171 0.000 0.851 431 C N 5.055 124.157 119.300 -0.331 0.000 2.507 431 C HA 0.486 4.945 4.460 -0.001 0.000 0.319 431 C C 0.823 175.740 174.990 -0.123 0.000 1.208 431 C CA -0.738 58.163 59.018 -0.194 0.000 1.619 431 C CB 0.968 28.636 27.740 -0.120 0.000 2.230 431 C HN 0.487 nan 8.230 nan 0.000 0.492 432 I N 3.476 123.998 120.570 -0.080 0.000 2.396 432 I HA 0.238 4.407 4.170 -0.001 0.000 0.289 432 I C -0.218 175.914 176.117 0.024 0.000 1.056 432 I CA 0.443 61.733 61.300 -0.016 0.000 1.365 432 I CB 0.236 38.228 38.000 -0.013 0.000 1.407 432 I HN 0.387 nan 8.210 nan 0.000 0.509 433 L N 6.335 127.606 121.223 0.081 0.000 2.325 433 L HA 0.800 5.140 4.340 -0.001 0.000 0.278 433 L C 0.538 177.448 176.870 0.068 0.000 1.023 433 L CA -0.293 54.591 54.840 0.073 0.000 0.811 433 L CB 1.688 43.795 42.059 0.079 0.000 1.249 433 L HN 0.769 nan 8.230 nan 0.000 0.431 434 G N 0.163 108.992 108.800 0.048 0.000 2.753 434 G HA2 0.248 4.207 3.960 -0.001 0.000 0.303 434 G HA3 0.248 4.207 3.960 -0.001 0.000 0.303 434 G C 0.359 175.283 174.900 0.040 0.000 1.242 434 G CA 0.180 45.306 45.100 0.045 0.000 0.810 434 G HN 0.434 nan 8.290 nan 0.000 0.515 435 T N 1.071 115.646 114.554 0.036 0.000 2.720 435 T HA -0.124 4.225 4.350 -0.001 0.000 0.268 435 T C 1.426 176.150 174.700 0.041 0.000 1.037 435 T CA 1.736 63.858 62.100 0.036 0.000 1.144 435 T CB -0.196 68.688 68.868 0.028 0.000 0.864 435 T HN 0.299 nan 8.240 nan 0.000 0.444 436 N N 0.821 119.544 118.700 0.038 0.000 2.327 436 N HA 0.409 5.148 4.740 -0.001 0.000 0.231 436 N C 1.005 176.546 175.510 0.050 0.000 1.130 436 N CA 0.478 53.553 53.050 0.042 0.000 0.845 436 N CB 0.295 38.802 38.487 0.034 0.000 1.073 436 N HN 0.539 nan 8.380 nan 0.000 0.496 437 G N -0.508 108.324 108.800 0.054 0.000 2.509 437 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.256 437 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.256 437 G C -0.504 174.421 174.900 0.041 0.000 1.152 437 G CA -0.194 44.941 45.100 0.058 0.000 0.951 437 G HN 0.105 nan 8.290 nan 0.000 0.559 438 V N 2.334 122.270 119.914 0.036 0.000 2.439 438 V HA 0.404 4.524 4.120 -0.001 0.000 0.271 438 V C 1.702 177.803 176.094 0.013 0.000 1.040 438 V CA 1.212 63.520 62.300 0.014 0.000 1.002 438 V CB 0.994 32.813 31.823 -0.005 0.000 1.000 438 V HN 1.426 nan 8.190 nan 0.000 0.477 439 S N 2.962 118.668 115.700 0.009 0.000 2.470 439 S HA 0.187 4.656 4.470 -0.001 0.000 0.222 439 S C 0.457 175.059 174.600 0.002 0.000 1.024 439 S CA 0.050 58.256 58.200 0.011 0.000 0.931 439 S CB 0.360 63.569 63.200 0.015 0.000 0.791 439 S HN 0.793 nan 8.310 nan 0.000 0.513 440 E N -0.007 120.185 120.200 -0.013 0.000 2.381 440 E HA 0.428 4.778 4.350 -0.001 0.000 0.286 440 E C -2.061 174.501 176.600 -0.064 0.000 0.960 440 E CA -0.651 55.736 56.400 -0.022 0.000 0.793 440 E CB 2.209 31.899 29.700 -0.016 0.000 1.225 440 E HN 0.056 nan 8.360 nan 0.000 0.420 441 V N 5.400 125.270 119.914 -0.075 0.000 2.383 441 V HA 0.288 4.408 4.120 -0.001 0.000 0.275 441 V C 0.577 176.594 176.094 -0.127 0.000 1.036 441 V CA -0.471 61.727 62.300 -0.169 0.000 0.889 441 V CB 0.373 32.003 31.823 -0.323 0.000 0.985 441 V HN 0.543 nan 8.190 nan 0.000 0.459 442 I N 2.656 123.127 120.570 -0.165 0.000 2.720 442 I HA 0.413 4.582 4.170 -0.001 0.000 0.287 442 I C 0.347 176.409 176.117 -0.091 0.000 1.090 442 I CA -0.339 60.894 61.300 -0.112 0.000 1.384 442 I CB 0.628 38.555 38.000 -0.122 0.000 1.420 442 I HN 0.294 nan 8.210 nan 0.000 0.575 443 K N 3.257 123.640 120.400 -0.028 0.000 2.218 443 K HA 0.470 4.789 4.320 -0.001 0.000 0.276 443 K C 0.134 176.753 176.600 0.031 0.000 1.022 443 K CA -0.274 56.011 56.287 -0.003 0.000 0.946 443 K CB 1.002 33.510 32.500 0.013 0.000 1.000 443 K HN 0.916 nan 8.250 nan 0.000 0.468 444 T N -1.877 112.707 114.554 0.050 0.000 2.930 444 T HA 0.429 4.778 4.350 -0.001 0.000 0.290 444 T C 0.135 174.910 174.700 0.124 0.000 1.052 444 T CA -0.858 61.316 62.100 0.123 0.000 1.017 444 T CB 1.302 70.272 68.868 0.169 0.000 1.137 444 T HN 0.452 nan 8.240 nan 0.000 0.511 445 T N 1.362 116.014 114.554 0.163 0.000 2.916 445 T HA 0.553 4.903 4.350 -0.001 0.000 0.303 445 T C 0.585 175.365 174.700 0.134 0.000 1.025 445 T CA -0.210 61.973 62.100 0.138 0.000 1.142 445 T CB 0.189 69.150 68.868 0.155 0.000 0.947 445 T HN 0.993 nan 8.240 nan 0.000 0.544 450 T N -0.325 114.237 114.554 0.013 0.000 2.867 450 T HA -0.072 4.278 4.350 -0.001 0.000 0.268 450 T C 2.084 176.777 174.700 -0.011 0.000 1.057 450 T CA 1.249 63.350 62.100 0.002 0.000 1.136 450 T CB -0.111 68.757 68.868 -0.001 0.000 0.874 450 T HN 0.214 nan 8.240 nan 0.000 0.466 451 V N 3.074 122.986 119.914 -0.004 0.000 2.287 451 V HA -0.219 3.900 4.120 -0.001 0.000 0.248 451 V C 3.291 179.319 176.094 -0.110 0.000 1.053 451 V CA 2.407 64.679 62.300 -0.046 0.000 1.027 451 V CB -1.566 30.259 31.823 0.003 0.000 0.646 451 V HN 0.828 nan 8.190 nan 0.000 0.447 452 T N -1.996 112.553 114.554 -0.009 0.000 2.746 452 T HA -0.240 4.110 4.350 -0.001 0.000 0.267 452 T C 1.825 176.517 174.700 -0.012 0.000 1.039 452 T CA 1.800 63.919 62.100 0.032 0.000 1.142 452 T CB -0.482 68.486 68.868 0.167 0.000 0.866 452 T HN 0.453 nan 8.240 nan 0.000 0.444 453 E N 1.455 121.652 120.200 -0.005 0.000 2.058 453 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 453 E C 2.290 178.872 176.600 -0.029 0.000 0.997 453 E CA 1.554 57.949 56.400 -0.008 0.000 0.801 453 E CB -0.513 29.185 29.700 -0.003 0.000 0.746 453 E HN 0.805 nan 8.360 nan 0.000 0.450 454 K N -0.397 119.973 120.400 -0.049 0.000 2.097 454 K HA 0.023 4.343 4.320 -0.001 0.000 0.205 454 K C 2.357 178.909 176.600 -0.079 0.000 1.050 454 K CA 1.185 57.437 56.287 -0.058 0.000 0.938 454 K CB -0.221 32.242 32.500 -0.062 0.000 0.718 454 K HN 0.242 nan 8.250 nan 0.000 0.442 455 L N 1.286 122.431 121.223 -0.131 0.000 2.056 455 L HA -0.181 4.159 4.340 -0.001 0.000 0.207 455 L C 2.314 179.138 176.870 -0.076 0.000 1.078 455 L CA 1.700 56.442 54.840 -0.164 0.000 0.749 455 L CB -0.727 41.106 42.059 -0.377 0.000 0.901 455 L HN 0.329 nan 8.230 nan 0.000 0.433 456 Q N -1.230 118.545 119.800 -0.041 0.000 2.119 456 Q HA -0.184 4.156 4.340 -0.001 0.000 0.201 456 Q C 2.422 178.419 176.000 -0.004 0.000 0.972 456 Q CA 1.674 57.475 55.803 -0.003 0.000 0.847 456 Q CB -0.050 28.697 28.738 0.016 0.000 0.903 456 Q HN 0.341 nan 8.270 nan 0.000 0.433 457 S N -0.065 115.627 115.700 -0.013 0.000 2.368 457 S HA -0.165 4.304 4.470 -0.001 0.000 0.225 457 S C 2.054 176.649 174.600 -0.009 0.000 1.030 457 S CA 1.558 59.752 58.200 -0.010 0.000 0.999 457 S CB -0.119 63.071 63.200 -0.017 0.000 0.844 457 S HN 0.290 nan 8.310 nan 0.000 0.459 458 S N 1.368 117.056 115.700 -0.019 0.000 2.348 458 S HA -0.022 4.447 4.470 -0.001 0.000 0.221 458 S C 2.267 176.870 174.600 0.005 0.000 1.033 458 S CA 1.145 59.337 58.200 -0.014 0.000 1.010 458 S CB -0.827 62.356 63.200 -0.028 0.000 0.891 458 S HN 0.719 nan 8.310 nan 0.000 0.442 459 A N 1.000 123.823 122.820 0.005 0.000 1.917 459 A HA -0.169 4.151 4.320 -0.001 0.000 0.219 459 A C 2.307 179.920 177.584 0.048 0.000 1.182 459 A CA 2.220 54.269 52.037 0.020 0.000 0.633 459 A CB -1.162 17.842 19.000 0.007 0.000 0.819 459 A HN 0.490 nan 8.150 nan 0.000 0.448 460 S N -0.079 115.647 115.700 0.043 0.000 2.348 460 S HA -0.175 4.295 4.470 -0.001 0.000 0.221 460 S C 2.379 177.020 174.600 0.068 0.000 1.033 460 S CA 2.251 60.492 58.200 0.069 0.000 1.010 460 S CB -0.598 62.627 63.200 0.042 0.000 0.891 460 S HN 0.911 nan 8.310 nan 0.000 0.442 461 S N 1.313 117.033 115.700 0.034 0.000 2.368 461 S HA -0.003 4.466 4.470 -0.001 0.000 0.224 461 S C 1.902 176.517 174.600 0.025 0.000 1.029 461 S CA 1.233 59.445 58.200 0.019 0.000 0.988 461 S CB -0.906 62.294 63.200 0.001 0.000 0.838 461 S HN 0.583 nan 8.310 nan 0.000 0.462 462 I N 1.812 122.403 120.570 0.034 0.000 2.163 462 I HA -0.241 3.928 4.170 -0.001 0.000 0.243 462 I C 2.942 179.068 176.117 0.015 0.000 1.085 462 I CA 1.996 63.313 61.300 0.027 0.000 1.347 462 I CB -0.618 37.402 38.000 0.032 0.000 1.044 462 I HN 0.493 nan 8.210 nan 0.000 0.408 463 H N 0.840 119.873 119.070 -0.062 0.000 2.353 463 H HA -0.189 4.368 4.556 0.001 0.000 0.300 463 H C 2.390 177.679 175.328 -0.064 0.000 1.090 463 H CA 1.685 57.683 56.048 -0.082 0.000 1.327 463 H CB 0.247 29.983 29.762 -0.044 0.000 1.383 463 H HN 0.436 nan 8.280 nan 0.000 0.508 464 S N 1.115 116.744 115.700 -0.117 0.000 2.368 464 S HA -0.129 4.341 4.470 -0.001 0.000 0.225 464 S C 2.263 176.789 174.600 -0.122 0.000 1.030 464 S CA 1.272 59.381 58.200 -0.152 0.000 0.999 464 S CB -0.462 62.705 63.200 -0.055 0.000 0.844 464 S HN 0.294 nan 8.310 nan 0.000 0.459 465 L N 0.940 122.121 121.223 -0.069 0.000 2.093 465 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 465 L C 2.564 179.381 176.870 -0.087 0.000 1.085 465 L CA 1.516 56.330 54.840 -0.043 0.000 0.755 465 L CB -0.364 41.708 42.059 0.022 0.000 0.904 465 L HN 0.451 nan 8.230 nan 0.000 0.435 466 Q N -1.075 118.643 119.800 -0.137 0.000 2.124 466 Q HA -0.271 4.069 4.340 -0.001 0.000 0.202 466 Q C 2.192 178.111 176.000 -0.135 0.000 0.977 466 Q CA 1.826 57.525 55.803 -0.173 0.000 0.850 466 Q CB -0.171 28.357 28.738 -0.350 0.000 0.901 466 Q HN 0.633 nan 8.270 nan 0.000 0.429 467 Q N 0.256 119.941 119.800 -0.191 0.000 2.170 467 Q HA -0.186 4.153 4.340 -0.001 0.000 0.203 467 Q C 1.761 177.709 176.000 -0.086 0.000 0.976 467 Q CA 1.300 57.009 55.803 -0.157 0.000 0.858 467 Q CB 0.068 28.662 28.738 -0.240 0.000 0.907 467 Q HN 0.528 nan 8.270 nan 0.000 0.433 468 Q N -0.274 119.480 119.800 -0.077 0.000 2.319 468 Q HA 0.147 4.487 4.340 -0.001 0.000 0.202 468 Q C 0.154 176.130 176.000 -0.040 0.000 0.896 468 Q CA -0.043 55.730 55.803 -0.049 0.000 0.942 468 Q CB 0.225 28.938 28.738 -0.041 0.000 1.083 468 Q HN 0.250 nan 8.270 nan 0.000 0.510 469 L N 1.822 123.020 121.223 -0.042 0.000 2.375 469 L HA 0.218 4.558 4.340 -0.001 0.000 0.271 469 L C -0.080 176.781 176.870 -0.015 0.000 1.107 469 L CA -0.635 54.185 54.840 -0.034 0.000 0.806 469 L CB 1.244 43.282 42.059 -0.036 0.000 1.146 469 L HN -0.173 nan 8.230 nan 0.000 0.447 470 K N 3.557 123.946 120.400 -0.017 0.000 2.285 470 K HA 0.484 4.804 4.320 -0.001 0.000 0.286 470 K C -0.264 176.334 176.600 -0.004 0.000 1.072 470 K CA -0.376 55.905 56.287 -0.009 0.000 0.913 470 K CB 0.780 33.272 32.500 -0.013 0.000 1.067 470 K HN 0.315 nan 8.250 nan 0.000 0.479 471 L N 0.000 121.227 121.223 0.007 0.000 2.949 471 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 471 L CA 0.000 54.844 54.840 0.007 0.000 0.813 471 L CB 0.000 42.084 42.059 0.042 0.000 0.961 471 L HN 0.000 nan 8.230 nan 0.000 0.502