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 2om9_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYKDL 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.599 176.600 -0.002 0.000 1.382 207 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 207 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 208 S N 0.481 116.178 115.700 -0.004 0.000 2.368 208 S HA -0.236 4.234 4.470 -0.000 0.000 0.226 208 S C 1.921 176.522 174.600 0.001 0.000 1.044 208 S CA 1.887 60.084 58.200 -0.004 0.000 1.062 208 S CB -0.510 62.685 63.200 -0.007 0.000 0.931 208 S HN 0.505 nan 8.310 nan 0.000 0.440 209 A N 1.042 123.863 122.820 0.002 0.000 2.019 209 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 209 A C 1.654 179.244 177.584 0.011 0.000 1.164 209 A CA 1.698 53.739 52.037 0.006 0.000 0.644 209 A CB -0.470 18.533 19.000 0.005 0.000 0.805 209 A HN 0.403 nan 8.150 nan 0.000 0.449 210 D N -0.238 120.167 120.400 0.009 0.000 2.213 210 D HA 0.009 4.648 4.640 -0.000 0.000 0.205 210 D C 1.803 178.113 176.300 0.017 0.000 0.961 210 D CA 0.612 54.618 54.000 0.010 0.000 0.853 210 D CB -0.199 40.604 40.800 0.004 0.000 0.967 210 D HN 0.438 nan 8.370 nan 0.000 0.496 211 L N 0.390 121.622 121.223 0.016 0.000 2.156 211 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 211 L C 2.256 179.146 176.870 0.033 0.000 1.095 211 L CA 0.669 55.523 54.840 0.023 0.000 0.770 211 L CB -0.103 41.963 42.059 0.011 0.000 0.914 211 L HN -0.087 nan 8.230 nan 0.000 0.439 212 R N 0.286 120.801 120.500 0.026 0.000 2.090 212 R HA -0.003 4.336 4.340 -0.000 0.000 0.228 212 R C 2.300 178.631 176.300 0.051 0.000 1.110 212 R CA 1.293 57.411 56.100 0.030 0.000 0.973 212 R CB -0.976 29.334 30.300 0.016 0.000 0.869 212 R HN 0.313 nan 8.270 nan 0.000 0.440 213 A N 1.344 124.194 122.820 0.049 0.000 1.898 213 A HA -0.125 4.194 4.320 -0.000 0.000 0.216 213 A C 2.196 179.842 177.584 0.103 0.000 1.181 213 A CA 1.095 53.172 52.037 0.066 0.000 0.620 213 A CB -0.543 18.482 19.000 0.041 0.000 0.819 213 A HN 0.208 nan 8.150 nan 0.000 0.442 214 L N -0.107 121.166 121.223 0.083 0.000 2.017 214 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 214 L C 2.683 179.659 176.870 0.176 0.000 1.073 214 L CA 2.259 57.167 54.840 0.114 0.000 0.745 214 L CB -0.849 41.254 42.059 0.072 0.000 0.894 214 L HN 0.352 nan 8.230 nan 0.000 0.432 215 A N -0.560 122.340 122.820 0.133 0.000 1.883 215 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 215 A C 2.493 180.181 177.584 0.173 0.000 1.186 215 A CA 2.183 54.302 52.037 0.138 0.000 0.624 215 A CB -0.706 18.344 19.000 0.083 0.000 0.822 215 A HN 0.517 nan 8.150 nan 0.000 0.444 216 K N -1.203 119.291 120.400 0.158 0.000 2.057 216 K HA -0.243 4.076 4.320 -0.000 0.000 0.206 216 K C 2.032 178.782 176.600 0.250 0.000 1.050 216 K CA 1.823 58.225 56.287 0.192 0.000 0.935 216 K CB -0.345 32.238 32.500 0.139 0.000 0.715 216 K HN 0.741 nan 8.250 nan 0.000 0.439 217 H N 0.677 119.830 119.070 0.139 0.000 2.321 217 H HA -0.094 4.462 4.556 -0.001 0.000 0.300 217 H C 1.992 177.416 175.328 0.160 0.000 1.087 217 H CA 2.083 58.204 56.048 0.123 0.000 1.319 217 H CB -0.210 29.598 29.762 0.077 0.000 1.379 217 H HN 0.123 nan 8.280 nan 0.000 0.501 218 L N -0.682 120.643 121.223 0.170 0.000 1.989 218 L HA -0.230 4.109 4.340 -0.000 0.000 0.211 218 L C 2.427 179.486 176.870 0.316 0.000 1.071 218 L CA 1.816 56.782 54.840 0.209 0.000 0.749 218 L CB -0.829 41.412 42.059 0.303 0.000 0.890 218 L HN 0.362 nan 8.230 nan 0.000 0.431 219 Y N 1.334 121.727 120.300 0.155 0.000 2.114 219 Y HA -0.360 4.190 4.550 -0.000 0.000 0.282 219 Y C 2.273 178.284 175.900 0.185 0.000 1.165 219 Y CA 2.035 60.219 58.100 0.139 0.000 1.148 219 Y CB -0.390 38.107 38.460 0.063 0.000 0.972 219 Y HN 0.253 nan 8.280 nan 0.000 0.504 220 D N -0.333 120.109 120.400 0.070 0.000 2.116 220 D HA -0.199 4.441 4.640 -0.000 0.000 0.193 220 D C 2.379 178.638 176.300 -0.068 0.000 0.998 220 D CA 2.017 55.985 54.000 -0.054 0.000 0.836 220 D CB -0.522 40.287 40.800 0.015 0.000 0.951 220 D HN 0.467 nan 8.370 nan 0.000 0.449 221 S N -0.209 115.467 115.700 -0.040 0.000 2.368 221 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 221 S C 1.931 176.628 174.600 0.161 0.000 1.030 221 S CA 0.860 59.075 58.200 0.026 0.000 0.999 221 S CB -0.759 62.440 63.200 -0.002 0.000 0.844 221 S HN 0.375 nan 8.310 nan 0.000 0.459 222 Y N 2.627 123.018 120.300 0.151 0.000 2.081 222 Y HA -0.209 4.341 4.550 -0.001 0.000 0.280 222 Y C 2.077 177.974 175.900 -0.005 0.000 1.163 222 Y CA 1.508 59.643 58.100 0.058 0.000 1.135 222 Y CB -0.400 38.074 38.460 0.023 0.000 0.970 222 Y HN 0.093 nan 8.280 nan 0.000 0.498 223 I N 0.789 121.350 120.570 -0.014 0.000 2.264 223 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 223 I C 2.387 178.421 176.117 -0.139 0.000 1.111 223 I CA 1.543 62.761 61.300 -0.136 0.000 1.382 223 I CB -1.191 36.648 38.000 -0.268 0.000 1.060 223 I HN 0.308 nan 8.210 nan 0.000 0.418 224 K N 0.365 120.689 120.400 -0.127 0.000 2.148 224 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 224 K C 2.171 178.651 176.600 -0.201 0.000 1.050 224 K CA 0.926 57.136 56.287 -0.127 0.000 0.942 224 K CB 0.264 32.708 32.500 -0.095 0.000 0.724 224 K HN 0.205 nan 8.250 nan 0.000 0.446 225 S N -0.322 115.181 115.700 -0.328 0.000 2.427 225 S HA 0.114 4.584 4.470 -0.000 0.000 0.224 225 S C 0.101 174.237 174.600 -0.773 0.000 1.047 225 S CA 0.227 58.064 58.200 -0.605 0.000 0.953 225 S CB 0.144 62.832 63.200 -0.853 0.000 0.824 225 S HN 0.071 nan 8.310 nan 0.000 0.502 226 F N 2.412 122.160 119.950 -0.336 0.000 2.388 226 F HA 0.392 4.919 4.527 -0.000 0.000 0.358 226 F C -1.412 174.236 175.800 -0.254 0.000 1.122 226 F CA -2.492 55.301 58.000 -0.346 0.000 1.056 226 F CB 0.896 39.555 39.000 -0.568 0.000 1.155 226 F HN -0.022 nan 8.300 nan 0.000 0.461 227 P HA -0.176 nan 4.420 nan 0.000 0.214 227 P C 0.333 177.633 177.300 -0.000 0.000 1.163 227 P CA 1.076 64.163 63.100 -0.021 0.000 0.883 227 P CB 0.579 32.273 31.700 -0.011 0.000 0.788 228 L N 1.733 122.965 121.223 0.015 0.000 2.259 228 L HA 0.282 4.622 4.340 -0.000 0.000 0.288 228 L C 0.370 177.248 176.870 0.014 0.000 1.051 228 L CA -0.557 54.297 54.840 0.023 0.000 0.824 228 L CB 0.265 42.345 42.059 0.034 0.000 1.206 228 L HN -0.015 nan 8.230 nan 0.000 0.429 229 T N 0.405 114.984 114.554 0.041 0.000 2.868 229 T HA 0.175 4.525 4.350 -0.000 0.000 0.292 229 T C 1.168 175.931 174.700 0.107 0.000 1.028 229 T CA -0.171 61.986 62.100 0.094 0.000 1.059 229 T CB 0.883 69.842 68.868 0.151 0.000 0.991 229 T HN 0.681 nan 8.240 nan 0.000 0.531 230 K N 1.009 121.498 120.400 0.148 0.000 2.044 230 K HA -0.153 4.167 4.320 -0.000 0.000 0.210 230 K C 2.458 179.120 176.600 0.103 0.000 1.049 230 K CA 1.521 57.880 56.287 0.119 0.000 0.927 230 K CB -0.942 31.633 32.500 0.126 0.000 0.713 230 K HN 0.755 nan 8.250 nan 0.000 0.443 231 A N 1.508 124.397 122.820 0.114 0.000 1.908 231 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 231 A C 2.124 179.754 177.584 0.077 0.000 1.181 231 A CA 1.631 53.722 52.037 0.091 0.000 0.627 231 A CB -0.499 18.563 19.000 0.103 0.000 0.818 231 A HN 0.232 nan 8.150 nan 0.000 0.445 232 K N -0.339 120.109 120.400 0.081 0.000 2.001 232 K HA -0.033 4.287 4.320 -0.000 0.000 0.208 232 K C 2.340 178.980 176.600 0.067 0.000 1.048 232 K CA 1.307 57.634 56.287 0.067 0.000 0.932 232 K CB -0.642 31.895 32.500 0.062 0.000 0.715 232 K HN 0.364 nan 8.250 nan 0.000 0.437 233 A N 1.469 124.334 122.820 0.076 0.000 1.903 233 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 233 A C 2.222 179.856 177.584 0.084 0.000 1.191 233 A CA 2.112 54.201 52.037 0.086 0.000 0.638 233 A CB -0.526 18.529 19.000 0.092 0.000 0.823 233 A HN 0.255 nan 8.150 nan 0.000 0.451 234 R N -0.395 120.150 120.500 0.075 0.000 2.105 234 R HA -0.051 4.289 4.340 -0.000 0.000 0.239 234 R C 2.318 178.646 176.300 0.046 0.000 1.135 234 R CA 1.641 57.778 56.100 0.062 0.000 0.967 234 R CB -0.828 29.505 30.300 0.055 0.000 0.861 234 R HN 0.519 nan 8.270 nan 0.000 0.442 235 A N -0.005 122.842 122.820 0.044 0.000 1.902 235 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 235 A C 2.181 179.779 177.584 0.024 0.000 1.181 235 A CA 1.446 53.502 52.037 0.031 0.000 0.623 235 A CB -0.505 18.515 19.000 0.034 0.000 0.818 235 A HN 0.295 nan 8.150 nan 0.000 0.443 236 I N -0.514 120.077 120.570 0.035 0.000 2.315 236 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 236 I C 2.300 178.420 176.117 0.005 0.000 1.117 236 I CA 0.840 62.157 61.300 0.029 0.000 1.404 236 I CB -0.183 37.851 38.000 0.057 0.000 1.071 236 I HN 0.283 nan 8.210 nan 0.000 0.419 237 L N 0.008 121.245 121.223 0.022 0.000 2.095 237 L HA -0.054 4.286 4.340 -0.000 0.000 0.204 237 L C 1.758 178.605 176.870 -0.039 0.000 1.080 237 L CA 0.815 55.653 54.840 -0.004 0.000 0.759 237 L CB -0.756 41.346 42.059 0.073 0.000 0.914 237 L HN 0.389 nan 8.230 nan 0.000 0.439 238 T N -2.916 111.631 114.554 -0.011 0.000 2.689 238 T HA 0.137 4.486 4.350 -0.000 0.000 0.308 238 T C 1.259 175.941 174.700 -0.030 0.000 1.021 238 T CA -0.072 62.016 62.100 -0.019 0.000 0.973 238 T CB 0.860 69.726 68.868 -0.003 0.000 1.113 238 T HN 0.202 nan 8.240 nan 0.000 0.522 239 G N -1.019 107.764 108.800 -0.028 0.000 2.650 239 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.214 239 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.214 239 G C 0.961 175.851 174.900 -0.015 0.000 1.136 239 G CA -0.129 44.954 45.100 -0.028 0.000 0.789 239 G HN 0.710 nan 8.290 nan 0.000 0.536 240 K N 1.027 121.423 120.400 -0.007 0.000 3.322 240 K HA 0.164 4.484 4.320 -0.000 0.000 0.291 240 K C -0.228 176.375 176.600 0.005 0.000 1.131 240 K CA -0.024 56.262 56.287 -0.001 0.000 1.185 240 K CB -0.301 32.200 32.500 0.002 0.000 1.338 240 K HN 0.208 nan 8.250 nan 0.000 0.380 241 T N -1.867 112.689 114.554 0.004 0.000 2.896 241 T HA 0.107 4.456 4.350 -0.000 0.000 0.297 241 T C 1.285 175.989 174.700 0.007 0.000 1.108 241 T CA -0.446 61.660 62.100 0.010 0.000 1.004 241 T CB 1.624 70.501 68.868 0.016 0.000 1.159 241 T HN 0.300 nan 8.240 nan 0.000 0.499 242 T N 0.380 114.940 114.554 0.009 0.000 2.812 242 T HA 0.052 4.402 4.350 -0.000 0.000 0.264 242 T C 0.578 175.283 174.700 0.009 0.000 1.042 242 T CA 0.601 62.706 62.100 0.007 0.000 1.140 242 T CB -0.611 68.262 68.868 0.008 0.000 0.870 242 T HN 0.635 nan 8.240 nan 0.000 0.445 243 D N 3.273 123.681 120.400 0.013 0.000 2.749 243 D HA 0.025 4.665 4.640 -0.000 0.000 0.222 243 D C 0.222 176.531 176.300 0.015 0.000 1.131 243 D CA 0.612 54.622 54.000 0.016 0.000 0.845 243 D CB 0.452 41.266 40.800 0.022 0.000 1.196 243 D HN 0.741 nan 8.370 nan 0.000 0.503 244 K N 0.107 120.518 120.400 0.018 0.000 2.436 244 K HA 0.203 4.523 4.320 -0.000 0.000 0.275 244 K C 0.137 176.752 176.600 0.025 0.000 0.999 244 K CA -0.635 55.663 56.287 0.020 0.000 0.980 244 K CB 0.292 32.807 32.500 0.024 0.000 0.919 244 K HN 0.274 nan 8.250 nan 0.000 0.484 245 S N 2.740 118.450 115.700 0.016 0.000 2.562 245 S HA 0.197 4.667 4.470 -0.000 0.000 0.281 245 S C -1.598 173.026 174.600 0.039 0.000 1.333 245 S CA -1.219 56.986 58.200 0.008 0.000 1.052 245 S CB -0.135 63.050 63.200 -0.025 0.000 0.884 245 S HN 0.652 nan 8.310 nan 0.000 0.506 246 P HA 0.171 nan 4.420 nan 0.000 0.271 246 P C -0.587 176.807 177.300 0.156 0.000 1.233 246 P CA -0.516 62.660 63.100 0.125 0.000 0.789 246 P CB 0.248 32.043 31.700 0.158 0.000 0.951 247 F N 1.190 121.191 119.950 0.086 0.000 2.456 247 F HA 0.190 4.716 4.527 -0.000 0.000 0.358 247 F C -0.147 175.747 175.800 0.157 0.000 1.095 247 F CA -0.209 57.846 58.000 0.092 0.000 1.216 247 F CB 0.576 39.613 39.000 0.062 0.000 1.125 247 F HN -0.049 nan 8.300 nan 0.000 0.549 248 V N 8.190 127.776 119.914 -0.547 0.000 2.385 248 V HA 0.221 4.341 4.120 -0.000 0.000 0.269 248 V C 0.244 176.180 176.094 -0.264 0.000 1.043 248 V CA -0.558 61.630 62.300 -0.187 0.000 0.906 248 V CB 0.878 32.644 31.823 -0.094 0.000 0.995 248 V HN 0.521 nan 8.190 nan 0.000 0.467 249 I N 6.568 127.156 120.570 0.031 0.000 2.304 249 I HA 0.268 4.437 4.170 -0.000 0.000 0.291 249 I C 0.413 176.444 176.117 -0.143 0.000 1.018 249 I CA -0.180 61.071 61.300 -0.082 0.000 1.260 249 I CB 0.535 38.503 38.000 -0.054 0.000 1.390 249 I HN 0.846 nan 8.210 nan 0.000 0.475 250 Y N 3.235 123.379 120.300 -0.260 0.000 2.499 250 Y HA 0.404 4.954 4.550 -0.000 0.000 0.253 250 Y C -0.326 175.487 175.900 -0.144 0.000 1.105 250 Y CA -0.742 57.274 58.100 -0.141 0.000 1.240 250 Y CB 0.305 38.733 38.460 -0.053 0.000 1.289 250 Y HN 0.523 nan 8.280 nan 0.000 0.534 251 D N -1.812 118.153 120.400 -0.725 0.000 2.779 251 D HA 0.116 4.756 4.640 -0.000 0.000 0.331 251 D C 0.719 176.734 176.300 -0.474 0.000 1.331 251 D CA -0.631 53.141 54.000 -0.380 0.000 0.866 251 D CB 0.172 40.879 40.800 -0.154 0.000 1.409 251 D HN -0.127 nan 8.370 nan 0.000 0.486 252 M N 0.264 119.844 119.600 -0.034 0.000 2.082 252 M HA -0.126 4.353 4.480 -0.000 0.000 0.258 252 M C 1.302 177.546 176.300 -0.093 0.000 1.069 252 M CA 1.657 56.967 55.300 0.017 0.000 1.102 252 M CB -1.556 31.102 32.600 0.097 0.000 1.336 252 M HN 0.451 nan 8.290 nan 0.000 0.404 253 N N 0.703 119.327 118.700 -0.127 0.000 2.069 253 N HA -0.113 4.627 4.740 -0.000 0.000 0.191 253 N C 1.815 177.244 175.510 -0.134 0.000 1.031 253 N CA 2.041 55.026 53.050 -0.109 0.000 0.852 253 N CB -0.586 37.847 38.487 -0.090 0.000 1.018 253 N HN 0.472 nan 8.380 nan 0.000 0.423 254 S N 0.802 116.321 115.700 -0.302 0.000 2.387 254 S HA -0.037 4.433 4.470 -0.000 0.000 0.226 254 S C 2.023 176.620 174.600 -0.005 0.000 1.026 254 S CA 0.369 58.491 58.200 -0.131 0.000 0.972 254 S CB -0.624 62.312 63.200 -0.441 0.000 0.814 254 S HN 0.218 nan 8.310 nan 0.000 0.477 255 L N 1.601 122.704 121.223 -0.201 0.000 2.013 255 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 255 L C 2.307 179.171 176.870 -0.010 0.000 1.073 255 L CA 1.946 56.716 54.840 -0.116 0.000 0.753 255 L CB -0.784 41.177 42.059 -0.164 0.000 0.890 255 L HN 0.177 nan 8.230 nan 0.000 0.432 256 M N -1.406 118.182 119.600 -0.021 0.000 2.159 256 M HA -0.203 4.277 4.480 -0.000 0.000 0.263 256 M C 2.364 178.645 176.300 -0.032 0.000 1.063 256 M CA 1.813 57.108 55.300 -0.008 0.000 1.110 256 M CB -1.270 31.325 32.600 -0.009 0.000 1.374 256 M HN 0.434 nan 8.290 nan 0.000 0.411 257 M N 0.052 119.618 119.600 -0.056 0.000 2.557 257 M HA 0.019 4.499 4.480 -0.000 0.000 0.259 257 M C 1.860 177.948 176.300 -0.354 0.000 1.086 257 M CA 1.053 56.254 55.300 -0.165 0.000 1.096 257 M CB -0.432 32.104 32.600 -0.107 0.000 1.424 257 M HN 0.298 nan 8.290 nan 0.000 0.488 258 G N 0.265 108.951 108.800 -0.190 0.000 2.529 258 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.219 258 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.219 258 G C 1.183 175.984 174.900 -0.165 0.000 1.177 258 G CA 1.544 46.575 45.100 -0.115 0.000 0.773 258 G HN 0.503 nan 8.290 nan 0.000 0.573 259 E N 0.693 120.889 120.200 -0.007 0.000 2.077 259 E HA -0.049 4.301 4.350 -0.000 0.000 0.193 259 E C 2.252 178.674 176.600 -0.296 0.000 0.989 259 E CA 1.233 57.593 56.400 -0.067 0.000 0.800 259 E CB -0.127 29.640 29.700 0.111 0.000 0.746 259 E HN 0.360 nan 8.360 nan 0.000 0.452 260 D N 0.108 120.365 120.400 -0.238 0.000 2.178 260 D HA -0.106 4.534 4.640 -0.000 0.000 0.202 260 D C 1.611 177.731 176.300 -0.301 0.000 0.974 260 D CA 0.897 54.757 54.000 -0.234 0.000 0.841 260 D CB 0.125 40.817 40.800 -0.180 0.000 0.953 260 D HN 0.076 nan 8.370 nan 0.000 0.478 261 K N 0.090 120.233 120.400 -0.429 0.000 2.202 261 K HA 0.150 4.470 4.320 -0.000 0.000 0.201 261 K C 1.007 177.395 176.600 -0.354 0.000 1.051 261 K CA 0.146 56.174 56.287 -0.432 0.000 0.977 261 K CB 0.876 32.905 32.500 -0.785 0.000 0.792 261 K HN 0.171 nan 8.250 nan 0.000 0.469 262 I N 1.985 122.270 120.570 -0.475 0.000 2.359 262 I HA 0.139 4.309 4.170 -0.000 0.000 0.294 262 I C 0.455 176.107 176.117 -0.776 0.000 0.987 262 I CA -0.506 60.492 61.300 -0.503 0.000 1.225 262 I CB 1.392 39.153 38.000 -0.399 0.000 1.366 262 I HN -0.164 nan 8.210 nan 0.000 0.466 263 K N 7.966 128.109 120.400 -0.429 0.000 2.187 263 K HA 0.228 4.547 4.320 -0.000 0.000 0.242 263 K C -1.109 175.385 176.600 -0.176 0.000 1.179 263 K CA -0.348 55.742 56.287 -0.329 0.000 1.097 263 K CB -0.053 32.353 32.500 -0.156 0.000 1.634 263 K HN 0.455 nan 8.250 nan 0.000 0.335 264 F N 0.189 120.129 119.950 -0.017 0.000 2.509 264 F HA 0.489 5.016 4.527 -0.000 0.000 0.334 264 F C 0.633 176.424 175.800 -0.014 0.000 1.060 264 F CA -1.774 56.225 58.000 -0.001 0.000 0.997 264 F CB 0.642 39.651 39.000 0.016 0.000 1.271 264 F HN 0.029 nan 8.300 nan 0.000 0.488 265 K N -1.308 119.267 120.400 0.291 0.000 2.352 265 K HA -0.016 4.304 4.320 -0.000 0.000 0.194 265 K C -0.434 176.215 176.600 0.080 0.000 1.038 265 K CA 0.396 56.767 56.287 0.139 0.000 1.023 265 K CB -0.104 32.453 32.500 0.095 0.000 0.840 265 K HN 0.670 nan 8.250 nan 0.000 0.519 266 H N 0.678 119.701 119.070 -0.079 0.000 2.581 266 H HA 0.305 4.861 4.556 -0.000 0.000 0.308 266 H C -1.141 174.066 175.328 -0.201 0.000 1.040 266 H CA -0.839 55.059 56.048 -0.249 0.000 1.231 266 H CB 0.143 29.653 29.762 -0.420 0.000 1.396 266 H HN -0.145 nan 8.280 nan 0.000 0.467 267 I N 4.074 124.290 120.570 -0.591 0.000 2.353 267 I HA 0.199 4.368 4.170 -0.000 0.000 0.293 267 I C 0.441 176.088 176.117 -0.784 0.000 0.992 267 I CA -0.652 60.358 61.300 -0.483 0.000 1.268 267 I CB 1.671 39.563 38.000 -0.179 0.000 1.387 267 I HN 0.612 nan 8.210 nan 0.000 0.478 268 T N 5.070 119.308 114.554 -0.526 0.000 2.888 268 T HA 0.292 4.642 4.350 -0.000 0.000 0.301 268 T C -2.133 172.473 174.700 -0.157 0.000 1.001 268 T CA -1.185 60.736 62.100 -0.298 0.000 1.147 268 T CB 0.037 68.842 68.868 -0.105 0.000 0.931 268 T HN 0.374 nan 8.240 nan 0.000 0.541 269 P HA 0.258 nan 4.420 nan 0.000 0.274 269 P C 1.178 178.469 177.300 -0.015 0.000 1.256 269 P CA -0.780 62.298 63.100 -0.037 0.000 0.795 269 P CB 0.939 32.642 31.700 0.006 0.000 1.038 270 L N 0.048 121.264 121.223 -0.010 0.000 1.990 270 L HA -0.321 4.019 4.340 -0.000 0.000 0.213 270 L C 2.680 179.553 176.870 0.006 0.000 1.072 270 L CA 2.042 56.880 54.840 -0.004 0.000 0.755 270 L CB -1.045 41.012 42.059 -0.003 0.000 0.889 270 L HN 0.366 nan 8.230 nan 0.000 0.432 271 Q N -0.059 119.749 119.800 0.014 0.000 2.062 271 Q HA -0.229 4.111 4.340 -0.000 0.000 0.209 271 Q C 1.907 177.923 176.000 0.026 0.000 0.996 271 Q CA 1.687 57.503 55.803 0.021 0.000 0.859 271 Q CB -0.375 28.380 28.738 0.029 0.000 0.920 271 Q HN 0.413 nan 8.270 nan 0.000 0.415 272 E N 0.522 120.743 120.200 0.035 0.000 2.511 272 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 272 E C 1.562 178.178 176.600 0.028 0.000 1.066 272 E CA 0.359 56.786 56.400 0.045 0.000 0.871 272 E CB 0.030 29.777 29.700 0.079 0.000 0.863 272 E HN 0.555 nan 8.360 nan 0.000 0.520 273 Q N 0.253 120.061 119.800 0.014 0.000 2.378 273 Q HA -0.038 4.301 4.340 -0.000 0.000 0.205 273 Q C 1.893 177.898 176.000 0.007 0.000 0.954 273 Q CA 1.118 56.924 55.803 0.005 0.000 0.901 273 Q CB 0.168 28.903 28.738 -0.004 0.000 0.981 273 Q HN 0.192 nan 8.270 nan 0.000 0.483 274 S N -0.612 115.094 115.700 0.010 0.000 2.548 274 S HA 0.113 4.582 4.470 -0.000 0.000 0.215 274 S C 0.484 175.090 174.600 0.010 0.000 0.976 274 S CA -0.274 57.932 58.200 0.010 0.000 0.908 274 S CB 0.218 63.424 63.200 0.010 0.000 0.781 274 S HN 0.057 nan 8.310 nan 0.000 0.519 275 K N 2.435 122.841 120.400 0.011 0.000 2.219 275 K HA 0.171 4.491 4.320 -0.000 0.000 0.258 275 K C 0.382 176.979 176.600 -0.005 0.000 1.008 275 K CA -0.256 56.035 56.287 0.006 0.000 0.928 275 K CB 0.459 32.965 32.500 0.009 0.000 0.983 275 K HN 0.586 nan 8.250 nan 0.000 0.484 276 E N 0.464 120.654 120.200 -0.016 0.000 2.404 276 E HA -0.029 4.321 4.350 -0.000 0.000 0.261 276 E C 1.049 177.620 176.600 -0.049 0.000 1.074 276 E CA -0.480 55.907 56.400 -0.022 0.000 0.917 276 E CB 0.609 30.299 29.700 -0.016 0.000 0.965 276 E HN 0.375 nan 8.360 nan 0.000 0.433 277 V N 0.264 120.163 119.914 -0.025 0.000 2.324 277 V HA -0.328 3.791 4.120 -0.000 0.000 0.250 277 V C 2.293 178.337 176.094 -0.084 0.000 1.060 277 V CA 2.129 64.421 62.300 -0.014 0.000 1.042 277 V CB -1.416 30.438 31.823 0.052 0.000 0.650 277 V HN 0.838 nan 8.190 nan 0.000 0.450 278 A N 1.123 123.844 122.820 -0.166 0.000 1.873 278 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 278 A C 2.243 179.468 177.584 -0.598 0.000 1.193 278 A CA 2.642 54.452 52.037 -0.378 0.000 0.629 278 A CB -0.811 17.929 19.000 -0.433 0.000 0.826 278 A HN 0.624 nan 8.150 nan 0.000 0.447 279 I N -1.051 119.199 120.570 -0.532 0.000 2.315 279 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 279 I C 2.758 178.819 176.117 -0.093 0.000 1.117 279 I CA 1.167 62.239 61.300 -0.381 0.000 1.404 279 I CB -0.341 37.532 38.000 -0.212 0.000 1.071 279 I HN 0.294 nan 8.210 nan 0.000 0.419 280 R N 0.738 121.199 120.500 -0.065 0.000 2.081 280 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 280 R C 2.333 178.640 176.300 0.012 0.000 1.131 280 R CA 1.387 57.490 56.100 0.005 0.000 0.960 280 R CB -0.435 29.867 30.300 0.004 0.000 0.856 280 R HN 0.357 nan 8.270 nan 0.000 0.436 281 I N 0.154 120.715 120.570 -0.015 0.000 2.179 281 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 281 I C 2.318 178.428 176.117 -0.012 0.000 1.088 281 I CA 1.272 62.575 61.300 0.005 0.000 1.357 281 I CB -0.337 37.686 38.000 0.038 0.000 1.051 281 I HN 0.052 nan 8.210 nan 0.000 0.409 282 F N 1.581 121.406 119.950 -0.209 0.000 2.120 282 F HA -0.321 4.205 4.527 -0.001 0.000 0.300 282 F C 2.613 178.345 175.800 -0.114 0.000 1.095 282 F CA 1.911 59.784 58.000 -0.212 0.000 1.249 282 F CB -0.111 38.691 39.000 -0.329 0.000 0.995 282 F HN 0.076 nan 8.300 nan 0.000 0.480 283 Q N -0.537 119.271 119.800 0.012 0.000 2.123 283 Q HA 0.012 4.352 4.340 -0.000 0.000 0.196 283 Q C 2.563 178.577 176.000 0.022 0.000 0.958 283 Q CA 0.820 56.626 55.803 0.005 0.000 0.841 283 Q CB -0.642 28.188 28.738 0.153 0.000 0.915 283 Q HN 0.562 nan 8.270 nan 0.000 0.455 284 G N 1.472 110.327 108.800 0.092 0.000 2.599 284 G HA2 -0.394 3.565 3.960 -0.000 0.000 0.219 284 G HA3 -0.394 3.565 3.960 -0.000 0.000 0.219 284 G C 1.737 176.671 174.900 0.057 0.000 1.193 284 G CA 1.393 46.585 45.100 0.153 0.000 0.778 284 G HN 0.610 nan 8.290 nan 0.000 0.589 285 C N 0.066 119.325 119.300 -0.069 0.000 2.422 285 C HA 0.060 4.519 4.460 -0.000 0.000 0.286 285 C C 2.556 177.440 174.990 -0.177 0.000 1.412 285 C CA 1.084 60.039 59.018 -0.104 0.000 1.786 285 C CB -1.164 26.502 27.740 -0.124 0.000 1.835 285 C HN 0.552 nan 8.230 nan 0.000 0.533 286 Q N -0.221 119.401 119.800 -0.297 0.000 2.226 286 Q HA -0.080 4.260 4.340 -0.000 0.000 0.204 286 Q C 1.816 177.489 176.000 -0.545 0.000 0.975 286 Q CA 1.528 57.062 55.803 -0.449 0.000 0.866 286 Q CB -0.297 28.105 28.738 -0.560 0.000 0.915 286 Q HN 0.846 nan 8.270 nan 0.000 0.440 287 F N 0.212 119.981 119.950 -0.302 0.000 2.325 287 F HA -0.107 4.420 4.527 -0.001 0.000 0.299 287 F C 2.470 178.147 175.800 -0.205 0.000 1.090 287 F CA 0.738 58.563 58.000 -0.291 0.000 1.392 287 F CB -0.035 38.773 39.000 -0.319 0.000 1.053 287 F HN -0.026 nan 8.300 nan 0.000 0.521 288 R N 0.730 121.220 120.500 -0.017 0.000 2.066 288 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 288 R C 2.124 178.359 176.300 -0.108 0.000 1.131 288 R CA 1.935 58.012 56.100 -0.038 0.000 0.955 288 R CB -1.059 29.229 30.300 -0.020 0.000 0.851 288 R HN 0.050 nan 8.270 nan 0.000 0.432 289 S N -0.202 115.400 115.700 -0.163 0.000 2.374 289 S HA -0.140 4.329 4.470 -0.000 0.000 0.227 289 S C 1.954 176.402 174.600 -0.252 0.000 1.037 289 S CA 1.481 59.553 58.200 -0.212 0.000 1.024 289 S CB -0.415 62.659 63.200 -0.210 0.000 0.861 289 S HN 0.168 nan 8.310 nan 0.000 0.456 290 V N 1.485 121.219 119.914 -0.300 0.000 2.343 290 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 290 V C 2.468 178.455 176.094 -0.179 0.000 1.051 290 V CA 1.899 64.013 62.300 -0.310 0.000 1.036 290 V CB -0.557 30.982 31.823 -0.473 0.000 0.654 290 V HN 0.505 nan 8.190 nan 0.000 0.451 291 E N -0.044 120.083 120.200 -0.122 0.000 2.077 291 E HA -0.211 4.138 4.350 -0.000 0.000 0.193 291 E C 2.293 178.845 176.600 -0.080 0.000 0.989 291 E CA 1.237 57.594 56.400 -0.072 0.000 0.800 291 E CB -0.245 29.436 29.700 -0.032 0.000 0.746 291 E HN 0.567 nan 8.360 nan 0.000 0.452 292 A N 0.450 123.214 122.820 -0.093 0.000 1.917 292 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 292 A C 2.383 179.905 177.584 -0.103 0.000 1.182 292 A CA 1.526 53.514 52.037 -0.081 0.000 0.633 292 A CB -0.724 18.201 19.000 -0.126 0.000 0.819 292 A HN 0.234 nan 8.150 nan 0.000 0.448 293 V N -0.230 119.590 119.914 -0.156 0.000 2.490 293 V HA -0.279 3.840 4.120 -0.000 0.000 0.250 293 V C 2.668 178.696 176.094 -0.110 0.000 1.061 293 V CA 2.409 64.611 62.300 -0.163 0.000 1.064 293 V CB -0.592 31.117 31.823 -0.191 0.000 0.670 293 V HN 0.850 nan 8.190 nan 0.000 0.461 294 Q N -0.116 119.625 119.800 -0.099 0.000 2.165 294 Q HA -0.111 4.229 4.340 -0.000 0.000 0.197 294 Q C 2.068 178.000 176.000 -0.113 0.000 0.952 294 Q CA 1.278 57.029 55.803 -0.086 0.000 0.848 294 Q CB -0.108 28.587 28.738 -0.071 0.000 0.931 294 Q HN 0.658 nan 8.270 nan 0.000 0.470 295 E N 0.535 120.654 120.200 -0.135 0.000 2.068 295 E HA -0.257 4.093 4.350 -0.000 0.000 0.207 295 E C 1.938 178.379 176.600 -0.265 0.000 1.032 295 E CA 1.904 58.155 56.400 -0.249 0.000 0.839 295 E CB -0.308 29.281 29.700 -0.184 0.000 0.758 295 E HN 0.445 nan 8.360 nan 0.000 0.457 296 I N 0.847 121.382 120.570 -0.059 0.000 2.208 296 I HA -0.290 3.879 4.170 -0.000 0.000 0.245 296 I C 2.485 178.586 176.117 -0.027 0.000 1.097 296 I CA 1.306 62.634 61.300 0.046 0.000 1.363 296 I CB -0.341 37.681 38.000 0.038 0.000 1.051 296 I HN 0.137 nan 8.210 nan 0.000 0.413 297 T N -0.019 114.492 114.554 -0.072 0.000 2.708 297 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 297 T C 1.823 176.470 174.700 -0.088 0.000 1.037 297 T CA 1.171 63.226 62.100 -0.075 0.000 1.146 297 T CB -0.188 68.654 68.868 -0.044 0.000 0.865 297 T HN 0.299 nan 8.240 nan 0.000 0.435 298 E N 0.451 120.589 120.200 -0.103 0.000 2.085 298 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 298 E C 1.895 178.433 176.600 -0.104 0.000 0.994 298 E CA 1.064 57.398 56.400 -0.110 0.000 0.801 298 E CB -0.454 29.159 29.700 -0.145 0.000 0.743 298 E HN 0.605 nan 8.360 nan 0.000 0.453 299 Y N 1.365 121.503 120.300 -0.269 0.000 2.163 299 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 299 Y C 2.316 178.115 175.900 -0.170 0.000 1.136 299 Y CA 1.368 59.344 58.100 -0.207 0.000 1.147 299 Y CB -0.537 37.835 38.460 -0.147 0.000 0.987 299 Y HN 0.010 nan 8.280 nan 0.000 0.509 300 A N 0.597 123.255 122.820 -0.271 0.000 1.892 300 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 300 A C 2.215 179.469 177.584 -0.550 0.000 1.188 300 A CA 2.190 53.835 52.037 -0.653 0.000 0.631 300 A CB -0.694 17.758 19.000 -0.914 0.000 0.822 300 A HN 0.514 nan 8.150 nan 0.000 0.447 301 K N 0.159 120.427 120.400 -0.220 0.000 2.360 301 K HA -0.120 4.200 4.320 -0.000 0.000 0.201 301 K C 1.930 178.536 176.600 0.010 0.000 1.046 301 K CA 1.458 57.762 56.287 0.029 0.000 0.940 301 K CB -0.172 32.350 32.500 0.038 0.000 0.748 301 K HN 0.705 nan 8.250 nan 0.000 0.465 302 S N 0.028 115.663 115.700 -0.109 0.000 2.524 302 S HA 0.135 4.605 4.470 -0.000 0.000 0.215 302 S C 0.709 175.311 174.600 0.003 0.000 0.986 302 S CA -0.459 57.715 58.200 -0.043 0.000 0.911 302 S CB -0.090 63.038 63.200 -0.120 0.000 0.805 302 S HN 0.075 nan 8.310 nan 0.000 0.501 303 I N 3.808 124.294 120.570 -0.140 0.000 2.576 303 I HA 0.195 4.365 4.170 -0.000 0.000 0.288 303 I C -2.410 173.745 176.117 0.063 0.000 1.126 303 I CA -2.040 59.216 61.300 -0.073 0.000 1.362 303 I CB 0.088 37.994 38.000 -0.158 0.000 1.419 303 I HN -0.003 nan 8.210 nan 0.000 0.533 304 P HA -0.095 nan 4.420 nan 0.000 0.255 304 P C 0.940 178.267 177.300 0.045 0.000 1.161 304 P CA 1.042 64.148 63.100 0.010 0.000 0.768 304 P CB 0.342 32.001 31.700 -0.068 0.000 0.746 305 G N 2.922 111.753 108.800 0.053 0.000 2.234 305 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.235 305 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.235 305 G C 0.799 175.745 174.900 0.075 0.000 0.997 305 G CA 0.156 45.284 45.100 0.047 0.000 0.623 305 G HN 0.489 nan 8.290 nan 0.000 0.514 306 F N 2.471 122.410 119.950 -0.019 0.000 2.069 306 F HA -0.052 4.476 4.527 0.001 0.000 0.298 306 F C 2.757 178.548 175.800 -0.014 0.000 1.113 306 F CA 3.329 61.318 58.000 -0.017 0.000 1.214 306 F CB -0.394 38.590 39.000 -0.027 0.000 0.978 306 F HN 0.500 nan 8.300 nan 0.000 0.474 307 V N -1.203 118.749 119.914 0.065 0.000 2.867 307 V HA -0.236 3.884 4.120 -0.000 0.000 0.260 307 V C 1.215 177.245 176.094 -0.107 0.000 1.099 307 V CA 2.268 64.546 62.300 -0.037 0.000 1.122 307 V CB -1.561 30.305 31.823 0.071 0.000 0.708 307 V HN 0.482 nan 8.190 nan 0.000 0.490 308 N N 0.241 118.885 118.700 -0.093 0.000 2.398 308 N HA 0.313 5.053 4.740 -0.000 0.000 0.188 308 N C 0.370 175.808 175.510 -0.120 0.000 1.122 308 N CA -0.179 52.820 53.050 -0.085 0.000 0.866 308 N CB -0.019 38.441 38.487 -0.046 0.000 0.970 308 N HN 0.453 nan 8.380 nan 0.000 0.462 309 L N 0.551 121.652 121.223 -0.205 0.000 2.476 309 L HA 0.025 4.364 4.340 -0.000 0.000 0.264 309 L C 0.910 177.673 176.870 -0.177 0.000 1.224 309 L CA -0.245 54.470 54.840 -0.209 0.000 0.821 309 L CB 0.253 42.119 42.059 -0.322 0.000 1.101 309 L HN 0.210 nan 8.230 nan 0.000 0.488 310 D N 0.798 121.121 120.400 -0.129 0.000 2.533 310 D HA -0.041 4.598 4.640 -0.000 0.000 0.236 310 D C 1.045 177.272 176.300 -0.122 0.000 1.137 310 D CA 0.244 54.184 54.000 -0.099 0.000 0.867 310 D CB 1.001 41.761 40.800 -0.067 0.000 1.170 310 D HN 0.371 nan 8.370 nan 0.000 0.474 311 L N 3.985 125.150 121.223 -0.096 0.000 2.127 311 L HA -0.209 4.130 4.340 -0.000 0.000 0.211 311 L C 2.213 179.047 176.870 -0.060 0.000 1.089 311 L CA 0.728 55.515 54.840 -0.088 0.000 0.757 311 L CB -0.374 41.654 42.059 -0.053 0.000 0.899 311 L HN 0.463 nan 8.230 nan 0.000 0.434 312 N N -0.150 118.525 118.700 -0.042 0.000 2.188 312 N HA -0.159 4.580 4.740 -0.000 0.000 0.184 312 N C 1.329 176.831 175.510 -0.013 0.000 1.018 312 N CA 1.315 54.355 53.050 -0.016 0.000 0.858 312 N CB -0.199 38.283 38.487 -0.008 0.000 0.989 312 N HN 0.340 nan 8.380 nan 0.000 0.426 313 D N 1.328 121.702 120.400 -0.043 0.000 2.144 313 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 313 D C 1.955 178.227 176.300 -0.046 0.000 0.978 313 D CA 0.738 54.713 54.000 -0.040 0.000 0.833 313 D CB -0.202 40.559 40.800 -0.065 0.000 0.961 313 D HN 0.336 nan 8.370 nan 0.000 0.470 314 Q N 0.052 119.767 119.800 -0.142 0.000 2.112 314 Q HA -0.126 4.214 4.340 -0.000 0.000 0.206 314 Q C 2.271 178.343 176.000 0.119 0.000 0.987 314 Q CA 1.006 56.727 55.803 -0.137 0.000 0.858 314 Q CB 0.011 28.581 28.738 -0.280 0.000 0.905 314 Q HN 0.173 nan 8.270 nan 0.000 0.420 315 V N 0.226 120.180 119.914 0.066 0.000 2.407 315 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 315 V C 2.103 178.267 176.094 0.118 0.000 1.055 315 V CA 2.118 64.469 62.300 0.086 0.000 1.049 315 V CB -0.708 31.145 31.823 0.051 0.000 0.662 315 V HN 0.439 nan 8.190 nan 0.000 0.455 316 T N 0.507 115.137 114.554 0.127 0.000 2.812 316 T HA -0.033 4.317 4.350 -0.000 0.000 0.264 316 T C 1.878 176.738 174.700 0.267 0.000 1.042 316 T CA 1.312 63.531 62.100 0.199 0.000 1.140 316 T CB -0.253 68.699 68.868 0.139 0.000 0.870 316 T HN 0.314 nan 8.240 nan 0.000 0.445 317 L N 0.320 121.667 121.223 0.206 0.000 2.083 317 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 317 L C 2.269 179.262 176.870 0.205 0.000 1.083 317 L CA 0.664 55.634 54.840 0.218 0.000 0.752 317 L CB -0.599 41.626 42.059 0.278 0.000 0.899 317 L HN 0.194 nan 8.230 nan 0.000 0.433 318 L N -0.288 121.052 121.223 0.195 0.000 2.072 318 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 318 L C 2.504 179.406 176.870 0.053 0.000 1.079 318 L CA 1.544 56.447 54.840 0.104 0.000 0.752 318 L CB -0.775 41.346 42.059 0.104 0.000 0.906 318 L HN 0.108 nan 8.230 nan 0.000 0.436 319 K N -1.401 119.039 120.400 0.066 0.000 2.074 319 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 319 K C 2.118 178.642 176.600 -0.126 0.000 1.048 319 K CA 1.845 58.102 56.287 -0.050 0.000 0.926 319 K CB -0.211 32.245 32.500 -0.072 0.000 0.713 319 K HN 0.253 nan 8.250 nan 0.000 0.444 320 Y N -0.979 119.339 120.300 0.030 0.000 2.397 320 Y HA 0.026 4.575 4.550 -0.001 0.000 0.292 320 Y C 2.360 178.267 175.900 0.011 0.000 1.115 320 Y CA 0.947 59.065 58.100 0.030 0.000 1.208 320 Y CB -0.061 38.415 38.460 0.027 0.000 1.046 320 Y HN 0.104 nan 8.280 nan 0.000 0.552 321 G N -0.354 108.519 108.800 0.121 0.000 2.494 321 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.216 321 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.216 321 G C 1.693 176.553 174.900 -0.066 0.000 1.140 321 G CA 0.971 46.086 45.100 0.025 0.000 0.801 321 G HN 0.313 nan 8.290 nan 0.000 0.536 322 V N -0.873 118.978 119.914 -0.105 0.000 2.287 322 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 322 V C 2.329 178.171 176.094 -0.420 0.000 1.053 322 V CA 2.416 64.564 62.300 -0.253 0.000 1.027 322 V CB -1.248 30.379 31.823 -0.325 0.000 0.646 322 V HN 0.387 nan 8.190 nan 0.000 0.447 323 H N 0.713 119.592 119.070 -0.319 0.000 2.395 323 H HA 0.030 4.586 4.556 -0.001 0.000 0.299 323 H C 2.396 177.332 175.328 -0.654 0.000 1.070 323 H CA 1.722 57.432 56.048 -0.563 0.000 1.356 323 H CB -0.162 29.368 29.762 -0.387 0.000 1.401 323 H HN 0.549 nan 8.280 nan 0.000 0.524 324 E N 0.259 120.334 120.200 -0.208 0.000 2.085 324 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 324 E C 1.647 178.115 176.600 -0.220 0.000 0.994 324 E CA 1.098 57.395 56.400 -0.172 0.000 0.801 324 E CB 0.053 29.701 29.700 -0.086 0.000 0.743 324 E HN 0.390 nan 8.360 nan 0.000 0.453 325 I N 0.845 121.286 120.570 -0.215 0.000 2.353 325 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 325 I C 2.351 178.322 176.117 -0.243 0.000 1.119 325 I CA 1.052 62.246 61.300 -0.177 0.000 1.417 325 I CB -0.895 37.032 38.000 -0.121 0.000 1.078 325 I HN 0.137 nan 8.210 nan 0.000 0.421 326 I N 0.007 120.342 120.570 -0.391 0.000 2.179 326 I HA -0.339 3.831 4.170 -0.000 0.000 0.242 326 I C 2.525 178.479 176.117 -0.270 0.000 1.088 326 I CA 1.541 62.599 61.300 -0.403 0.000 1.357 326 I CB -0.445 37.217 38.000 -0.563 0.000 1.051 326 I HN 0.102 nan 8.210 nan 0.000 0.409 327 Y N 0.466 120.663 120.300 -0.172 0.000 2.373 327 Y HA -0.139 4.411 4.550 -0.000 0.000 0.293 327 Y C 2.820 178.625 175.900 -0.157 0.000 1.129 327 Y CA 0.741 58.719 58.100 -0.202 0.000 1.226 327 Y CB -1.757 36.514 38.460 -0.316 0.000 1.000 327 Y HN 0.111 nan 8.280 nan 0.000 0.549 328 T N 0.154 114.674 114.554 -0.057 0.000 2.708 328 T HA -0.188 4.162 4.350 -0.000 0.000 0.266 328 T C 1.988 176.676 174.700 -0.020 0.000 1.037 328 T CA 1.706 63.769 62.100 -0.063 0.000 1.146 328 T CB -0.260 68.617 68.868 0.016 0.000 0.865 328 T HN 0.267 nan 8.240 nan 0.000 0.435 329 M N 0.084 119.650 119.600 -0.058 0.000 2.288 329 M HA 0.083 4.563 4.480 -0.000 0.000 0.266 329 M C 2.216 178.500 176.300 -0.027 0.000 1.072 329 M CA 0.693 55.947 55.300 -0.077 0.000 1.132 329 M CB -0.514 31.957 32.600 -0.214 0.000 1.386 329 M HN 0.169 nan 8.290 nan 0.000 0.432 330 L N 1.318 122.535 121.223 -0.010 0.000 2.042 330 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 330 L C 2.652 179.528 176.870 0.011 0.000 1.076 330 L CA 2.138 56.980 54.840 0.002 0.000 0.749 330 L CB -1.159 40.920 42.059 0.033 0.000 0.893 330 L HN 0.239 nan 8.230 nan 0.000 0.432 331 A N -1.301 121.558 122.820 0.065 0.000 1.884 331 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 331 A C 2.355 180.000 177.584 0.101 0.000 1.197 331 A CA 2.439 54.534 52.037 0.097 0.000 0.637 331 A CB -1.193 17.905 19.000 0.164 0.000 0.827 331 A HN 0.536 nan 8.150 nan 0.000 0.450 332 S N -0.626 115.142 115.700 0.113 0.000 2.423 332 S HA -0.150 4.320 4.470 -0.000 0.000 0.238 332 S C 1.275 175.932 174.600 0.096 0.000 1.028 332 S CA 1.493 59.758 58.200 0.107 0.000 1.000 332 S CB -0.264 62.993 63.200 0.095 0.000 0.797 332 S HN 0.336 nan 8.310 nan 0.000 0.487 333 L N -0.123 121.148 121.223 0.079 0.000 2.607 333 L HA 0.403 4.743 4.340 -0.000 0.000 0.228 333 L C 0.335 177.282 176.870 0.128 0.000 1.123 333 L CA 0.681 55.578 54.840 0.096 0.000 0.890 333 L CB -0.786 41.309 42.059 0.060 0.000 1.103 333 L HN 0.299 nan 8.230 nan 0.000 0.468 334 M N -0.358 119.312 119.600 0.117 0.000 2.508 334 M HA 0.324 4.804 4.480 -0.000 0.000 0.327 334 M C -0.023 176.415 176.300 0.230 0.000 1.160 334 M CA -0.128 55.272 55.300 0.168 0.000 0.980 334 M CB 2.081 34.707 32.600 0.044 0.000 1.693 334 M HN 0.201 nan 8.290 nan 0.000 0.452 335 N N 0.391 119.286 118.700 0.324 0.000 3.167 335 N HA 0.428 5.168 4.740 -0.000 0.000 0.323 335 N C -0.222 175.463 175.510 0.290 0.000 1.478 335 N CA -0.970 52.238 53.050 0.263 0.000 0.753 335 N CB 1.199 39.825 38.487 0.230 0.000 1.721 335 N HN 0.622 nan 8.380 nan 0.000 0.618 336 K N -1.170 119.346 120.400 0.193 0.000 2.439 336 K HA 0.015 4.335 4.320 -0.000 0.000 0.197 336 K C -0.040 176.606 176.600 0.076 0.000 1.041 336 K CA 1.212 57.577 56.287 0.131 0.000 0.970 336 K CB 0.031 32.578 32.500 0.079 0.000 0.773 336 K HN 0.358 nan 8.250 nan 0.000 0.479 337 D N 0.421 120.923 120.400 0.169 0.000 2.301 337 D HA 0.137 4.777 4.640 -0.000 0.000 0.206 337 D C 0.910 177.286 176.300 0.125 0.000 0.979 337 D CA 1.105 55.209 54.000 0.174 0.000 0.874 337 D CB 0.930 41.897 40.800 0.278 0.000 0.968 337 D HN 0.444 nan 8.370 nan 0.000 0.510 338 G N -0.896 107.990 108.800 0.144 0.000 2.392 338 G HA2 0.349 4.309 3.960 -0.000 0.000 0.260 338 G HA3 0.349 4.309 3.960 -0.000 0.000 0.260 338 G C -1.949 172.895 174.900 -0.093 0.000 1.226 338 G CA -0.031 44.957 45.100 -0.187 0.000 0.913 338 G HN 0.093 nan 8.290 nan 0.000 0.483 339 V N 0.309 119.893 119.914 -0.551 0.000 2.888 339 V HA 0.656 4.776 4.120 -0.000 0.000 0.309 339 V C -0.634 175.332 176.094 -0.213 0.000 1.114 339 V CA -0.857 61.322 62.300 -0.203 0.000 0.940 339 V CB 1.734 33.536 31.823 -0.035 0.000 1.021 339 V HN 0.794 nan 8.190 nan 0.000 0.426 340 L N 6.656 127.944 121.223 0.107 0.000 2.410 340 L HA 0.440 4.780 4.340 -0.000 0.000 0.273 340 L C 0.005 176.951 176.870 0.127 0.000 1.152 340 L CA 0.242 55.209 54.840 0.212 0.000 0.855 340 L CB 0.750 42.946 42.059 0.227 0.000 1.129 340 L HN 0.677 nan 8.230 nan 0.000 0.463 341 I N -0.753 119.909 120.570 0.154 0.000 2.892 341 I HA 0.546 4.716 4.170 -0.000 0.000 0.306 341 I C 0.033 176.250 176.117 0.166 0.000 1.078 341 I CA -0.838 60.544 61.300 0.137 0.000 1.032 341 I CB 2.123 40.205 38.000 0.136 0.000 1.229 341 I HN 0.597 nan 8.210 nan 0.000 0.435 342 S N 2.049 117.841 115.700 0.153 0.000 3.477 342 S HA -0.172 4.298 4.470 -0.000 0.000 0.426 342 S C 0.196 174.873 174.600 0.128 0.000 0.874 342 S CA 1.000 59.301 58.200 0.169 0.000 1.341 342 S CB -1.867 61.492 63.200 0.265 0.000 0.917 342 S HN 1.043 nan 8.310 nan 0.000 0.607 343 E N -0.649 119.609 120.200 0.097 0.000 2.238 343 E HA -0.154 4.196 4.350 -0.000 0.000 0.219 343 E C 1.096 177.749 176.600 0.089 0.000 1.275 343 E CA 1.171 57.618 56.400 0.078 0.000 0.714 343 E CB -2.072 27.666 29.700 0.062 0.000 1.154 343 E HN 1.961 nan 8.360 nan 0.000 0.363 344 G N -0.195 108.672 108.800 0.112 0.000 2.168 344 G HA2 -0.450 3.510 3.960 -0.000 0.000 0.257 344 G HA3 -0.450 3.510 3.960 -0.000 0.000 0.257 344 G C 0.675 175.657 174.900 0.136 0.000 0.997 344 G CA 0.721 45.900 45.100 0.132 0.000 0.708 344 G HN 0.490 nan 8.290 nan 0.000 0.520 345 Q N -0.671 119.210 119.800 0.134 0.000 2.378 345 Q HA 0.293 4.633 4.340 -0.000 0.000 0.205 345 Q C 1.564 177.675 176.000 0.186 0.000 0.954 345 Q CA 0.883 56.763 55.803 0.128 0.000 0.901 345 Q CB 0.262 29.056 28.738 0.093 0.000 0.981 345 Q HN 0.679 nan 8.270 nan 0.000 0.483 346 G N -0.588 108.352 108.800 0.232 0.000 2.680 346 G HA2 0.545 4.505 3.960 -0.000 0.000 0.290 346 G HA3 0.545 4.505 3.960 -0.000 0.000 0.290 346 G C -2.008 173.100 174.900 0.345 0.000 1.355 346 G CA -0.545 44.737 45.100 0.303 0.000 0.903 346 G HN 0.108 nan 8.290 nan 0.000 0.474 347 F N 0.916 120.961 119.950 0.157 0.000 2.617 347 F HA 0.625 5.152 4.527 -0.000 0.000 0.325 347 F C -0.410 175.474 175.800 0.140 0.000 1.179 347 F CA -0.915 57.165 58.000 0.134 0.000 0.965 347 F CB 2.016 41.071 39.000 0.092 0.000 1.232 347 F HN 0.454 nan 8.300 nan 0.000 0.461 348 M N 6.022 125.525 119.600 -0.161 0.000 2.238 348 M HA 0.365 4.845 4.480 -0.000 0.000 0.350 348 M C -0.194 176.014 176.300 -0.154 0.000 1.138 348 M CA -0.483 54.797 55.300 -0.034 0.000 1.040 348 M CB 1.454 34.120 32.600 0.111 0.000 1.639 348 M HN 0.744 nan 8.290 nan 0.000 0.451 349 T N 1.184 115.767 114.554 0.048 0.000 2.907 349 T HA 0.236 4.585 4.350 -0.000 0.000 0.298 349 T C 0.949 175.660 174.700 0.018 0.000 1.017 349 T CA -0.538 61.590 62.100 0.046 0.000 1.118 349 T CB 1.181 70.156 68.868 0.178 0.000 0.948 349 T HN 0.937 nan 8.240 nan 0.000 0.531 350 R N 0.831 121.207 120.500 -0.206 0.000 2.096 350 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 350 R C 2.040 178.213 176.300 -0.212 0.000 1.127 350 R CA 1.720 57.510 56.100 -0.517 0.000 0.968 350 R CB -0.236 29.460 30.300 -1.006 0.000 0.861 350 R HN 0.822 nan 8.270 nan 0.000 0.440 351 E N -0.269 119.882 120.200 -0.082 0.000 2.152 351 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 351 E C 1.465 178.113 176.600 0.080 0.000 0.983 351 E CA 0.935 57.333 56.400 -0.004 0.000 0.818 351 E CB -0.306 29.410 29.700 0.028 0.000 0.758 351 E HN 0.345 nan 8.360 nan 0.000 0.467 352 F N 0.622 120.581 119.950 0.016 0.000 2.051 352 F HA -0.178 4.348 4.527 -0.001 0.000 0.296 352 F C 1.778 177.608 175.800 0.049 0.000 1.122 352 F CA 1.521 59.547 58.000 0.043 0.000 1.201 352 F CB -0.578 38.456 39.000 0.056 0.000 0.978 352 F HN 0.022 nan 8.300 nan 0.000 0.472 353 L N 0.511 121.685 121.223 -0.082 0.000 2.021 353 L HA -0.334 4.006 4.340 -0.000 0.000 0.215 353 L C 2.617 179.411 176.870 -0.126 0.000 1.074 353 L CA 2.200 56.959 54.840 -0.136 0.000 0.760 353 L CB -0.764 41.364 42.059 0.116 0.000 0.889 353 L HN 0.169 nan 8.230 nan 0.000 0.433 354 K N -0.386 119.978 120.400 -0.061 0.000 2.152 354 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 354 K C 2.206 178.771 176.600 -0.058 0.000 1.048 354 K CA 1.458 57.725 56.287 -0.033 0.000 0.933 354 K CB -0.054 32.428 32.500 -0.030 0.000 0.721 354 K HN 0.400 nan 8.250 nan 0.000 0.447 355 S N 0.237 115.867 115.700 -0.115 0.000 2.515 355 S HA -0.002 4.468 4.470 -0.000 0.000 0.231 355 S C 0.714 175.243 174.600 -0.117 0.000 0.987 355 S CA -0.125 58.019 58.200 -0.093 0.000 0.936 355 S CB -0.449 62.720 63.200 -0.051 0.000 0.766 355 S HN 0.150 nan 8.310 nan 0.000 0.528 356 L N 2.701 123.818 121.223 -0.177 0.000 2.506 356 L HA 0.190 4.530 4.340 -0.000 0.000 0.281 356 L C 1.026 177.910 176.870 0.023 0.000 1.228 356 L CA -0.553 54.228 54.840 -0.098 0.000 0.850 356 L CB 0.168 42.182 42.059 -0.074 0.000 1.110 356 L HN 0.412 nan 8.230 nan 0.000 0.496 357 R N 2.334 122.873 120.500 0.065 0.000 2.811 357 R HA 0.124 4.463 4.340 -0.000 0.000 0.265 357 R C -0.557 175.808 176.300 0.109 0.000 1.026 357 R CA -0.284 55.867 56.100 0.084 0.000 1.142 357 R CB 0.263 30.618 30.300 0.092 0.000 1.027 357 R HN 0.387 nan 8.270 nan 0.000 0.465 358 K N 1.650 122.070 120.400 0.033 0.000 2.355 358 K HA 0.086 4.406 4.320 -0.000 0.000 0.270 358 K C -1.798 174.731 176.600 -0.117 0.000 1.003 358 K CA -1.386 54.879 56.287 -0.036 0.000 0.957 358 K CB 0.629 33.095 32.500 -0.056 0.000 0.939 358 K HN 0.574 nan 8.250 nan 0.000 0.482 359 P HA 0.108 nan 4.420 nan 0.000 0.259 359 P C -0.026 177.181 177.300 -0.155 0.000 1.530 359 P CA -0.002 62.947 63.100 -0.251 0.000 1.022 359 P CB 0.101 31.606 31.700 -0.325 0.000 1.514 360 F N 0.771 120.788 119.950 0.112 0.000 2.206 360 F HA 0.113 4.640 4.527 -0.001 0.000 0.298 360 F C 2.543 178.460 175.800 0.195 0.000 1.090 360 F CA 1.520 59.653 58.000 0.223 0.000 1.323 360 F CB -1.500 37.547 39.000 0.079 0.000 1.028 360 F HN 0.036 nan 8.300 nan 0.000 0.492 361 G N -0.895 108.042 108.800 0.228 0.000 2.653 361 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.212 361 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.212 361 G C 0.958 175.921 174.900 0.104 0.000 1.138 361 G CA 0.807 45.977 45.100 0.117 0.000 0.782 361 G HN 0.229 nan 8.290 nan 0.000 0.535 362 D N -1.079 119.381 120.400 0.101 0.000 2.398 362 D HA 0.142 4.782 4.640 -0.000 0.000 0.210 362 D C 1.428 177.728 176.300 0.000 0.000 1.094 362 D CA -0.367 53.635 54.000 0.003 0.000 0.839 362 D CB 0.154 40.886 40.800 -0.115 0.000 0.963 362 D HN 0.267 nan 8.370 nan 0.000 0.506 363 F N 0.608 120.612 119.950 0.091 0.000 2.098 363 F HA -0.071 4.455 4.527 -0.001 0.000 0.294 363 F C 2.314 178.183 175.800 0.114 0.000 1.107 363 F CA 0.952 59.033 58.000 0.135 0.000 1.234 363 F CB 0.035 39.179 39.000 0.240 0.000 1.002 363 F HN -0.101 nan 8.300 nan 0.000 0.472 364 M N -0.624 119.182 119.600 0.343 0.000 2.288 364 M HA -0.085 4.395 4.480 -0.000 0.000 0.266 364 M C 2.042 178.522 176.300 0.300 0.000 1.072 364 M CA 0.996 56.457 55.300 0.270 0.000 1.132 364 M CB -1.051 31.763 32.600 0.357 0.000 1.386 364 M HN 0.021 nan 8.290 nan 0.000 0.432 365 E N 0.698 121.058 120.200 0.265 0.000 2.068 365 E HA -0.201 4.149 4.350 -0.000 0.000 0.207 365 E C -0.582 176.134 176.600 0.193 0.000 1.032 365 E CA 1.902 58.441 56.400 0.231 0.000 0.839 365 E CB -1.843 27.921 29.700 0.107 0.000 0.758 365 E HN 0.272 nan 8.360 nan 0.000 0.457 366 P HA -0.133 nan 4.420 nan 0.000 0.218 366 P C 1.048 178.375 177.300 0.045 0.000 1.148 366 P CA 1.651 64.779 63.100 0.047 0.000 0.822 366 P CB -0.017 31.668 31.700 -0.024 0.000 0.784 367 K N -1.394 118.988 120.400 -0.029 0.000 2.103 367 K HA -0.027 4.292 4.320 -0.000 0.000 0.204 367 K C 1.951 178.567 176.600 0.026 0.000 1.052 367 K CA 1.187 57.419 56.287 -0.093 0.000 0.945 367 K CB -1.115 31.208 32.500 -0.296 0.000 0.722 367 K HN 0.226 nan 8.250 nan 0.000 0.443 368 F N 1.961 121.955 119.950 0.074 0.000 2.259 368 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 368 F C 2.480 178.330 175.800 0.082 0.000 1.088 368 F CA 1.041 59.088 58.000 0.078 0.000 1.358 368 F CB -0.150 38.883 39.000 0.055 0.000 1.040 368 F HN 0.093 nan 8.300 nan 0.000 0.505 369 E N -0.328 120.032 120.200 0.266 0.000 2.072 369 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 369 E C 2.039 178.746 176.600 0.178 0.000 0.985 369 E CA 1.204 57.715 56.400 0.185 0.000 0.801 369 E CB -0.352 29.434 29.700 0.144 0.000 0.750 369 E HN 0.342 nan 8.360 nan 0.000 0.452 370 F N 0.813 120.797 119.950 0.055 0.000 2.075 370 F HA -0.162 4.365 4.527 0.000 0.000 0.297 370 F C 1.995 177.851 175.800 0.094 0.000 1.113 370 F CA 1.688 59.719 58.000 0.051 0.000 1.218 370 F CB -0.630 38.365 39.000 -0.009 0.000 0.984 370 F HN 0.057 nan 8.300 nan 0.000 0.472 371 A N -0.013 122.808 122.820 0.001 0.000 1.940 371 A HA -0.140 4.179 4.320 -0.000 0.000 0.219 371 A C 2.325 179.890 177.584 -0.031 0.000 1.176 371 A CA 1.987 53.990 52.037 -0.057 0.000 0.631 371 A CB -1.443 17.586 19.000 0.049 0.000 0.814 371 A HN 0.331 nan 8.150 nan 0.000 0.446 372 V N -0.019 119.914 119.914 0.033 0.000 2.295 372 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 372 V C 2.505 178.582 176.094 -0.027 0.000 1.049 372 V CA 2.422 64.747 62.300 0.041 0.000 1.024 372 V CB -0.583 31.288 31.823 0.080 0.000 0.648 372 V HN 0.565 nan 8.190 nan 0.000 0.447 373 K N -0.918 119.442 120.400 -0.066 0.000 2.007 373 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 373 K C 2.135 178.640 176.600 -0.158 0.000 1.047 373 K CA 1.669 57.902 56.287 -0.091 0.000 0.937 373 K CB -0.400 32.063 32.500 -0.061 0.000 0.718 373 K HN 0.379 nan 8.250 nan 0.000 0.438 374 F N 3.140 122.811 119.950 -0.465 0.000 2.120 374 F HA -0.259 4.268 4.527 -0.000 0.000 0.300 374 F C 1.683 177.303 175.800 -0.300 0.000 1.095 374 F CA 1.602 59.295 58.000 -0.511 0.000 1.249 374 F CB -0.213 38.191 39.000 -0.993 0.000 0.995 374 F HN 0.048 nan 8.300 nan 0.000 0.480 375 N N 0.632 119.242 118.700 -0.150 0.000 2.289 375 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 375 N C 1.838 177.248 175.510 -0.168 0.000 1.016 375 N CA 1.148 54.115 53.050 -0.139 0.000 0.872 375 N CB -0.766 37.716 38.487 -0.008 0.000 0.973 375 N HN 0.399 nan 8.380 nan 0.000 0.433 376 A N 0.499 123.227 122.820 -0.153 0.000 2.178 376 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 376 A C 1.980 179.464 177.584 -0.167 0.000 1.157 376 A CA 0.597 52.560 52.037 -0.123 0.000 0.689 376 A CB -0.545 18.401 19.000 -0.089 0.000 0.787 376 A HN 0.241 nan 8.150 nan 0.000 0.465 377 L N -1.418 119.635 121.223 -0.283 0.000 2.492 377 L HA 0.003 4.342 4.340 -0.000 0.000 0.223 377 L C 0.433 177.151 176.870 -0.253 0.000 1.132 377 L CA 0.483 55.129 54.840 -0.324 0.000 0.850 377 L CB -0.536 41.211 42.059 -0.520 0.000 0.966 377 L HN 0.460 nan 8.230 nan 0.000 0.454 378 E N 0.642 120.724 120.200 -0.197 0.000 2.440 378 E HA -0.211 4.139 4.350 -0.000 0.000 0.246 378 E C -0.115 176.480 176.600 -0.009 0.000 1.165 378 E CA -0.014 56.340 56.400 -0.077 0.000 0.726 378 E CB -1.372 28.324 29.700 -0.006 0.000 1.271 378 E HN 0.427 nan 8.360 nan 0.000 0.397 379 L N 0.845 121.973 121.223 -0.157 0.000 2.482 379 L HA 0.097 4.437 4.340 -0.000 0.000 0.273 379 L C 1.022 177.885 176.870 -0.011 0.000 1.228 379 L CA 0.439 55.222 54.840 -0.093 0.000 0.827 379 L CB 0.131 42.020 42.059 -0.283 0.000 1.099 379 L HN 0.188 nan 8.230 nan 0.000 0.494 380 D N -1.466 118.948 120.400 0.023 0.000 2.654 380 D HA 0.154 4.793 4.640 -0.000 0.000 0.255 380 D C 0.267 176.561 176.300 -0.011 0.000 1.101 380 D CA -0.647 53.360 54.000 0.013 0.000 1.116 380 D CB 0.544 41.345 40.800 0.002 0.000 1.348 380 D HN 0.354 nan 8.370 nan 0.000 0.609 381 D N -0.210 120.199 120.400 0.015 0.000 2.133 381 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 381 D C 1.831 178.006 176.300 -0.209 0.000 0.997 381 D CA 1.541 55.483 54.000 -0.096 0.000 0.840 381 D CB -0.145 40.778 40.800 0.204 0.000 0.947 381 D HN 0.335 nan 8.370 nan 0.000 0.452 382 S N 1.218 116.891 115.700 -0.044 0.000 2.351 382 S HA -0.163 4.307 4.470 -0.000 0.000 0.220 382 S C 1.531 176.112 174.600 -0.032 0.000 1.035 382 S CA 1.200 59.364 58.200 -0.061 0.000 1.031 382 S CB -0.353 62.736 63.200 -0.185 0.000 0.928 382 S HN 0.251 nan 8.310 nan 0.000 0.433 383 D N 1.657 122.052 120.400 -0.008 0.000 2.127 383 D HA -0.133 4.507 4.640 -0.000 0.000 0.190 383 D C 1.944 178.273 176.300 0.048 0.000 1.000 383 D CA 1.096 55.120 54.000 0.040 0.000 0.839 383 D CB -0.569 40.252 40.800 0.035 0.000 0.955 383 D HN 0.300 nan 8.370 nan 0.000 0.446 384 L N 0.653 121.854 121.223 -0.036 0.000 2.201 384 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 384 L C 2.587 179.453 176.870 -0.007 0.000 1.105 384 L CA 0.722 55.578 54.840 0.027 0.000 0.775 384 L CB -0.319 41.738 42.059 -0.004 0.000 0.913 384 L HN -0.019 nan 8.230 nan 0.000 0.440 385 A N 0.554 123.227 122.820 -0.244 0.000 1.877 385 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 385 A C 2.169 179.898 177.584 0.241 0.000 1.186 385 A CA 1.586 53.569 52.037 -0.089 0.000 0.620 385 A CB -0.542 18.417 19.000 -0.068 0.000 0.822 385 A HN 0.367 nan 8.150 nan 0.000 0.443 386 I N -2.260 118.435 120.570 0.209 0.000 2.233 386 I HA -0.152 4.018 4.170 -0.000 0.000 0.243 386 I C 2.343 178.628 176.117 0.279 0.000 1.093 386 I CA 1.264 62.710 61.300 0.243 0.000 1.380 386 I CB -0.460 37.661 38.000 0.201 0.000 1.067 386 I HN 0.380 nan 8.210 nan 0.000 0.413 387 F N 2.221 122.251 119.950 0.133 0.000 2.065 387 F HA -0.296 4.231 4.527 0.000 0.000 0.298 387 F C 2.374 178.257 175.800 0.139 0.000 1.112 387 F CA 1.777 59.861 58.000 0.140 0.000 1.212 387 F CB -0.208 38.883 39.000 0.151 0.000 0.975 387 F HN -0.099 nan 8.300 nan 0.000 0.476 388 I N 0.898 121.612 120.570 0.240 0.000 2.194 388 I HA -0.315 3.854 4.170 -0.000 0.000 0.246 388 I C 2.767 178.974 176.117 0.150 0.000 1.093 388 I CA 1.475 62.856 61.300 0.134 0.000 1.355 388 I CB -2.327 35.773 38.000 0.166 0.000 1.046 388 I HN 0.271 nan 8.210 nan 0.000 0.413 389 A N 0.482 123.460 122.820 0.264 0.000 1.877 389 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 389 A C 2.564 180.191 177.584 0.073 0.000 1.186 389 A CA 1.906 54.059 52.037 0.193 0.000 0.620 389 A CB -1.099 18.023 19.000 0.205 0.000 0.822 389 A HN 0.237 nan 8.150 nan 0.000 0.443 390 V N 0.274 120.217 119.914 0.048 0.000 2.392 390 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 390 V C 2.400 178.453 176.094 -0.069 0.000 1.059 390 V CA 2.133 64.434 62.300 0.003 0.000 1.051 390 V CB -0.689 31.143 31.823 0.014 0.000 0.658 390 V HN 0.571 nan 8.190 nan 0.000 0.455 391 I N -0.625 119.849 120.570 -0.160 0.000 2.252 391 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 391 I C 2.205 178.289 176.117 -0.056 0.000 1.102 391 I CA 1.638 62.837 61.300 -0.167 0.000 1.385 391 I CB -0.279 37.563 38.000 -0.263 0.000 1.064 391 I HN 0.233 nan 8.210 nan 0.000 0.414 392 I N 0.292 120.850 120.570 -0.020 0.000 2.163 392 I HA -0.230 3.939 4.170 -0.000 0.000 0.240 392 I C 1.338 177.491 176.117 0.061 0.000 1.081 392 I CA 0.939 62.247 61.300 0.013 0.000 1.353 392 I CB -0.247 37.730 38.000 -0.038 0.000 1.054 392 I HN 0.141 nan 8.210 nan 0.000 0.407 393 L N 2.614 123.874 121.223 0.063 0.000 2.930 393 L HA 0.072 4.412 4.340 -0.000 0.000 0.250 393 L C 0.493 177.396 176.870 0.054 0.000 1.320 393 L CA 0.472 55.368 54.840 0.094 0.000 1.163 393 L CB -1.812 40.305 42.059 0.098 0.000 1.542 393 L HN 0.244 nan 8.230 nan 0.000 0.428 394 S N -1.712 114.008 115.700 0.034 0.000 2.411 394 S HA 0.388 4.858 4.470 -0.000 0.000 0.294 394 S C 1.244 175.842 174.600 -0.003 0.000 1.115 394 S CA -0.425 57.778 58.200 0.006 0.000 1.071 394 S CB 1.393 64.584 63.200 -0.015 0.000 0.967 394 S HN 0.434 nan 8.310 nan 0.000 0.488 395 G N 1.723 110.522 108.800 -0.003 0.000 3.210 395 G HA2 0.070 4.030 3.960 -0.000 0.000 0.220 395 G HA3 0.070 4.030 3.960 -0.000 0.000 0.220 395 G C 0.494 175.373 174.900 -0.036 0.000 1.200 395 G CA -0.053 45.038 45.100 -0.013 0.000 0.834 395 G HN 0.849 nan 8.290 nan 0.000 0.524 396 D N -0.533 119.836 120.400 -0.052 0.000 2.440 396 D HA 0.050 4.690 4.640 -0.000 0.000 0.216 396 D C 0.537 176.757 176.300 -0.133 0.000 1.150 396 D CA -0.514 53.443 54.000 -0.071 0.000 0.832 396 D CB 0.219 40.989 40.800 -0.050 0.000 0.992 396 D HN -0.059 nan 8.370 nan 0.000 0.502 397 R N 1.661 122.051 120.500 -0.184 0.000 2.491 397 R HA 0.312 4.651 4.340 -0.000 0.000 0.283 397 R C -2.339 173.741 176.300 -0.367 0.000 1.072 397 R CA -1.799 54.065 56.100 -0.394 0.000 1.048 397 R CB -0.493 29.544 30.300 -0.439 0.000 0.983 397 R HN 0.072 nan 8.270 nan 0.000 0.450 398 P HA -0.048 nan 4.420 nan 0.000 0.263 398 P C 0.723 177.951 177.300 -0.119 0.000 1.175 398 P CA 0.950 63.922 63.100 -0.215 0.000 0.761 398 P CB 0.382 31.997 31.700 -0.141 0.000 0.794 399 G N 1.745 110.513 108.800 -0.054 0.000 2.168 399 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.263 399 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.263 399 G C 0.128 175.019 174.900 -0.015 0.000 0.977 399 G CA -0.279 44.813 45.100 -0.014 0.000 0.659 399 G HN 0.472 nan 8.290 nan 0.000 0.533 400 L N -0.223 120.978 121.223 -0.038 0.000 2.506 400 L HA 0.204 4.543 4.340 -0.000 0.000 0.281 400 L C 2.171 179.029 176.870 -0.020 0.000 1.228 400 L CA -0.234 54.590 54.840 -0.027 0.000 0.850 400 L CB 0.473 42.510 42.059 -0.038 0.000 1.110 400 L HN 0.138 nan 8.230 nan 0.000 0.496 401 L N 1.663 122.875 121.223 -0.018 0.000 2.071 401 L HA 0.022 4.362 4.340 -0.000 0.000 0.201 401 L C 0.448 177.306 176.870 -0.020 0.000 1.076 401 L CA 0.858 55.688 54.840 -0.018 0.000 0.755 401 L CB -0.063 41.984 42.059 -0.019 0.000 0.915 401 L HN 0.645 nan 8.230 nan 0.000 0.445 402 N N -0.304 118.381 118.700 -0.025 0.000 2.800 402 N HA 0.155 4.895 4.740 -0.000 0.000 0.240 402 N C 0.693 176.191 175.510 -0.021 0.000 1.096 402 N CA -0.080 52.956 53.050 -0.023 0.000 0.877 402 N CB 1.992 40.463 38.487 -0.027 0.000 1.138 402 N HN -0.152 nan 8.380 nan 0.000 0.509 403 V N 1.692 121.596 119.914 -0.017 0.000 2.407 403 V HA -0.285 3.834 4.120 -0.000 0.000 0.248 403 V C 2.450 178.539 176.094 -0.008 0.000 1.055 403 V CA 1.866 64.158 62.300 -0.015 0.000 1.049 403 V CB -0.186 31.627 31.823 -0.016 0.000 0.662 403 V HN 0.524 nan 8.190 nan 0.000 0.455 404 K N 1.099 121.494 120.400 -0.008 0.000 2.002 404 K HA -0.131 4.188 4.320 -0.000 0.000 0.209 404 K C -0.244 176.355 176.600 -0.002 0.000 1.048 404 K CA 1.987 58.272 56.287 -0.004 0.000 0.930 404 K CB -1.557 30.940 32.500 -0.004 0.000 0.714 404 K HN 0.347 nan 8.250 nan 0.000 0.438 405 P HA -0.117 nan 4.420 nan 0.000 0.219 405 P C 0.960 178.261 177.300 0.003 0.000 1.146 405 P CA 1.297 64.393 63.100 -0.007 0.000 0.808 405 P CB -0.003 31.685 31.700 -0.020 0.000 0.779 406 I N -0.486 120.087 120.570 0.004 0.000 2.233 406 I HA -0.190 3.979 4.170 -0.000 0.000 0.243 406 I C 2.282 178.416 176.117 0.030 0.000 1.093 406 I CA 1.388 62.701 61.300 0.022 0.000 1.380 406 I CB -0.619 37.392 38.000 0.019 0.000 1.067 406 I HN -0.045 nan 8.210 nan 0.000 0.413 407 E N 0.706 120.917 120.200 0.020 0.000 2.153 407 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 407 E C 1.593 178.209 176.600 0.027 0.000 0.988 407 E CA 1.253 57.667 56.400 0.023 0.000 0.811 407 E CB -0.131 29.579 29.700 0.015 0.000 0.746 407 E HN 0.462 nan 8.360 nan 0.000 0.466 408 D N 0.683 121.095 120.400 0.021 0.000 2.117 408 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 408 D C 1.966 178.282 176.300 0.028 0.000 0.987 408 D CA 0.781 54.793 54.000 0.021 0.000 0.829 408 D CB -0.135 40.672 40.800 0.013 0.000 0.961 408 D HN 0.176 nan 8.370 nan 0.000 0.460 409 I N 0.496 121.086 120.570 0.034 0.000 2.202 409 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 409 I C 2.564 178.713 176.117 0.053 0.000 1.091 409 I CA 0.981 62.308 61.300 0.045 0.000 1.368 409 I CB -0.223 37.814 38.000 0.060 0.000 1.058 409 I HN -0.006 nan 8.210 nan 0.000 0.410 410 Q N 0.698 120.531 119.800 0.055 0.000 2.124 410 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 410 Q C 1.702 177.743 176.000 0.067 0.000 0.977 410 Q CA 1.685 57.525 55.803 0.061 0.000 0.850 410 Q CB 0.044 28.814 28.738 0.053 0.000 0.901 410 Q HN 0.446 nan 8.270 nan 0.000 0.429 411 D N 0.185 120.619 120.400 0.056 0.000 2.133 411 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 411 D C 1.394 177.725 176.300 0.052 0.000 0.997 411 D CA 1.276 55.309 54.000 0.055 0.000 0.840 411 D CB -0.358 40.466 40.800 0.040 0.000 0.947 411 D HN 0.340 nan 8.370 nan 0.000 0.452 412 N N -0.450 118.277 118.700 0.046 0.000 2.188 412 N HA -0.033 4.706 4.740 -0.000 0.000 0.184 412 N C 1.879 177.422 175.510 0.055 0.000 1.018 412 N CA 0.394 53.468 53.050 0.041 0.000 0.858 412 N CB 0.068 38.575 38.487 0.034 0.000 0.989 412 N HN 0.095 nan 8.380 nan 0.000 0.426 413 L N 0.273 121.540 121.223 0.073 0.000 2.109 413 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 413 L C 1.968 178.908 176.870 0.117 0.000 1.086 413 L CA 0.691 55.588 54.840 0.095 0.000 0.760 413 L CB -0.333 41.787 42.059 0.101 0.000 0.910 413 L HN 0.199 nan 8.230 nan 0.000 0.437 414 L N -0.711 120.588 121.223 0.127 0.000 2.083 414 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 414 L C 2.764 179.676 176.870 0.069 0.000 1.083 414 L CA 1.237 56.189 54.840 0.187 0.000 0.752 414 L CB -0.421 41.778 42.059 0.233 0.000 0.899 414 L HN 0.329 nan 8.230 nan 0.000 0.433 415 Q N -0.546 119.268 119.800 0.023 0.000 2.050 415 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 415 Q C 2.424 178.404 176.000 -0.034 0.000 0.980 415 Q CA 1.707 57.488 55.803 -0.038 0.000 0.840 415 Q CB -0.244 28.486 28.738 -0.014 0.000 0.898 415 Q HN 0.592 nan 8.270 nan 0.000 0.424 416 A N 0.683 123.514 122.820 0.019 0.000 1.933 416 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 416 A C 2.004 179.618 177.584 0.049 0.000 1.175 416 A CA 1.077 53.136 52.037 0.037 0.000 0.628 416 A CB -0.528 18.514 19.000 0.069 0.000 0.814 416 A HN 0.339 nan 8.150 nan 0.000 0.444 417 L N -0.013 121.262 121.223 0.085 0.000 2.005 417 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 417 L C 2.269 179.167 176.870 0.047 0.000 1.072 417 L CA 2.683 57.610 54.840 0.145 0.000 0.744 417 L CB -0.777 41.469 42.059 0.311 0.000 0.895 417 L HN 0.581 nan 8.230 nan 0.000 0.433 418 E N -0.814 119.280 120.200 -0.176 0.000 2.070 418 E HA -0.303 4.046 4.350 -0.000 0.000 0.197 418 E C 2.188 178.686 176.600 -0.169 0.000 1.004 418 E CA 1.972 58.112 56.400 -0.433 0.000 0.805 418 E CB -0.334 28.900 29.700 -0.777 0.000 0.744 418 E HN 0.437 nan 8.360 nan 0.000 0.451 419 L N 1.062 122.221 121.223 -0.106 0.000 2.056 419 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 419 L C 2.444 179.307 176.870 -0.012 0.000 1.078 419 L CA 2.191 57.000 54.840 -0.053 0.000 0.749 419 L CB -0.807 41.229 42.059 -0.039 0.000 0.901 419 L HN 0.173 nan 8.230 nan 0.000 0.433 420 Q N -0.148 119.659 119.800 0.011 0.000 2.096 420 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 420 Q C 2.015 178.057 176.000 0.070 0.000 0.982 420 Q CA 2.472 58.296 55.803 0.036 0.000 0.850 420 Q CB -0.638 28.135 28.738 0.058 0.000 0.901 420 Q HN 0.642 nan 8.270 nan 0.000 0.422 421 L N 0.093 121.369 121.223 0.089 0.000 2.141 421 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 421 L C 2.610 179.549 176.870 0.115 0.000 1.094 421 L CA 1.380 56.305 54.840 0.141 0.000 0.763 421 L CB -0.588 41.534 42.059 0.106 0.000 0.908 421 L HN 0.240 nan 8.230 nan 0.000 0.437 422 K N 1.047 121.473 120.400 0.043 0.000 1.991 422 K HA -0.205 4.115 4.320 -0.000 0.000 0.212 422 K C 2.107 178.721 176.600 0.023 0.000 1.049 422 K CA 1.731 58.031 56.287 0.022 0.000 0.932 422 K CB -0.208 32.283 32.500 -0.014 0.000 0.717 422 K HN 0.199 nan 8.250 nan 0.000 0.441 423 L N 0.499 121.727 121.223 0.008 0.000 2.201 423 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 423 L C 2.106 178.958 176.870 -0.031 0.000 1.105 423 L CA 1.026 55.859 54.840 -0.012 0.000 0.775 423 L CB -0.342 41.705 42.059 -0.020 0.000 0.913 423 L HN 0.286 nan 8.230 nan 0.000 0.440 424 N N -1.664 117.024 118.700 -0.019 0.000 2.356 424 N HA -0.035 4.705 4.740 -0.000 0.000 0.178 424 N C 0.044 175.356 175.510 -0.331 0.000 1.075 424 N CA 0.329 53.299 53.050 -0.134 0.000 0.889 424 N CB 0.456 38.891 38.487 -0.087 0.000 0.999 424 N HN 0.239 nan 8.380 nan 0.000 0.464 425 H N -0.401 118.651 119.070 -0.030 0.000 2.675 425 H HA 0.244 4.799 4.556 -0.000 0.000 0.258 425 H C -1.801 173.513 175.328 -0.023 0.000 1.271 425 H CA -1.319 54.710 56.048 -0.031 0.000 1.462 425 H CB 1.870 31.612 29.762 -0.034 0.000 1.467 425 H HN 0.186 nan 8.280 nan 0.000 0.501 426 P HA -0.095 nan 4.420 nan 0.000 0.215 426 P C 0.631 177.948 177.300 0.028 0.000 1.157 426 P CA 1.073 64.183 63.100 0.016 0.000 0.863 426 P CB 0.549 32.242 31.700 -0.012 0.000 0.787 427 E N -0.073 120.147 120.200 0.034 0.000 2.338 427 E HA 0.207 4.557 4.350 -0.000 0.000 0.231 427 E C -0.506 176.112 176.600 0.030 0.000 1.231 427 E CA -0.078 56.337 56.400 0.024 0.000 1.490 427 E CB -0.212 29.495 29.700 0.012 0.000 1.360 427 E HN 0.159 nan 8.360 nan 0.000 0.435 428 S N -0.777 114.946 115.700 0.037 0.000 2.333 428 S HA 0.111 4.581 4.470 -0.000 0.000 0.208 428 S C -0.402 174.209 174.600 0.017 0.000 0.911 428 S CA -0.892 57.319 58.200 0.018 0.000 1.075 428 S CB 0.909 64.110 63.200 0.002 0.000 1.293 428 S HN 0.055 nan 8.310 nan 0.000 0.396 429 S N 1.848 117.558 115.700 0.016 0.000 2.573 429 S HA 0.352 4.821 4.470 -0.000 0.000 0.277 429 S C 0.847 175.459 174.600 0.020 0.000 1.346 429 S CA 0.827 59.040 58.200 0.022 0.000 1.034 429 S CB 0.330 63.542 63.200 0.019 0.000 0.879 429 S HN 1.035 nan 8.310 nan 0.000 0.528 430 Q N 0.077 119.900 119.800 0.039 0.000 2.424 430 Q HA -0.177 4.163 4.340 -0.000 0.000 0.234 430 Q C 0.483 176.502 176.000 0.031 0.000 0.748 430 Q CA 0.924 56.753 55.803 0.044 0.000 1.286 430 Q CB -1.959 26.794 28.738 0.025 0.000 1.494 430 Q HN 0.713 nan 8.270 nan 0.000 0.683 431 L N -0.595 120.641 121.223 0.022 0.000 2.027 431 L HA -0.012 4.328 4.340 -0.000 0.000 0.206 431 L C 1.658 178.544 176.870 0.027 0.000 1.074 431 L CA 2.391 57.212 54.840 -0.031 0.000 0.745 431 L CB -0.484 41.506 42.059 -0.115 0.000 0.898 431 L HN 0.449 nan 8.230 nan 0.000 0.433 432 F N 0.563 120.494 119.950 -0.032 0.000 2.120 432 F HA -0.265 4.261 4.527 -0.001 0.000 0.300 432 F C 2.237 178.061 175.800 0.041 0.000 1.095 432 F CA 1.696 59.704 58.000 0.013 0.000 1.249 432 F CB -0.715 38.300 39.000 0.024 0.000 0.995 432 F HN 0.170 nan 8.300 nan 0.000 0.480 433 A N 0.298 123.066 122.820 -0.086 0.000 1.898 433 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 433 A C 2.259 179.774 177.584 -0.116 0.000 1.181 433 A CA 1.704 53.651 52.037 -0.150 0.000 0.620 433 A CB -0.642 18.353 19.000 -0.008 0.000 0.819 433 A HN 0.469 nan 8.150 nan 0.000 0.442 434 K N -0.795 119.568 120.400 -0.062 0.000 2.097 434 K HA -0.111 4.208 4.320 -0.000 0.000 0.206 434 K C 1.731 178.328 176.600 -0.005 0.000 1.049 434 K CA 1.262 57.527 56.287 -0.036 0.000 0.933 434 K CB -0.369 32.099 32.500 -0.053 0.000 0.717 434 K HN 0.306 nan 8.250 nan 0.000 0.442 435 L N 1.163 122.368 121.223 -0.030 0.000 2.083 435 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 435 L C 2.089 179.061 176.870 0.170 0.000 1.083 435 L CA 1.415 56.319 54.840 0.107 0.000 0.752 435 L CB -0.403 41.713 42.059 0.094 0.000 0.899 435 L HN 0.155 nan 8.230 nan 0.000 0.433 436 L N -1.534 119.637 121.223 -0.087 0.000 2.046 436 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 436 L C 2.567 179.442 176.870 0.008 0.000 1.077 436 L CA 1.110 55.891 54.840 -0.099 0.000 0.747 436 L CB -0.582 41.326 42.059 -0.252 0.000 0.896 436 L HN 0.296 nan 8.230 nan 0.000 0.432 437 Q N 0.506 120.316 119.800 0.018 0.000 2.124 437 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 437 Q C 2.124 178.206 176.000 0.135 0.000 0.977 437 Q CA 1.544 57.383 55.803 0.060 0.000 0.850 437 Q CB 0.023 28.788 28.738 0.045 0.000 0.901 437 Q HN 0.171 nan 8.270 nan 0.000 0.429 438 K N -0.167 120.364 120.400 0.218 0.000 2.026 438 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 438 K C 2.098 178.883 176.600 0.310 0.000 1.048 438 K CA 1.586 58.096 56.287 0.372 0.000 0.929 438 K CB -0.511 32.332 32.500 0.572 0.000 0.713 438 K HN 0.354 nan 8.250 nan 0.000 0.439 439 M N 0.595 120.343 119.600 0.247 0.000 2.106 439 M HA -0.195 4.285 4.480 -0.000 0.000 0.259 439 M C 2.059 178.387 176.300 0.047 0.000 1.068 439 M CA 1.889 57.236 55.300 0.077 0.000 1.100 439 M CB -0.497 32.090 32.600 -0.023 0.000 1.351 439 M HN 0.131 nan 8.290 nan 0.000 0.404 440 T N -0.342 114.248 114.554 0.060 0.000 2.701 440 T HA -0.134 4.216 4.350 -0.000 0.000 0.263 440 T C 1.298 176.032 174.700 0.055 0.000 1.040 440 T CA 1.450 63.578 62.100 0.045 0.000 1.147 440 T CB -0.451 68.441 68.868 0.040 0.000 0.865 440 T HN 0.325 nan 8.240 nan 0.000 0.426 441 D N 1.281 121.737 120.400 0.095 0.000 2.149 441 D HA -0.089 4.551 4.640 -0.000 0.000 0.194 441 D C 2.075 178.383 176.300 0.013 0.000 1.001 441 D CA 0.861 54.922 54.000 0.101 0.000 0.849 441 D CB -0.511 40.424 40.800 0.226 0.000 0.939 441 D HN 0.290 nan 8.370 nan 0.000 0.449 442 L N 0.028 121.231 121.223 -0.033 0.000 2.042 442 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 442 L C 2.558 179.402 176.870 -0.043 0.000 1.076 442 L CA 1.226 55.978 54.840 -0.146 0.000 0.749 442 L CB -0.237 41.739 42.059 -0.139 0.000 0.893 442 L HN -0.031 nan 8.230 nan 0.000 0.432 443 R N -0.766 119.737 120.500 0.005 0.000 2.127 443 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 443 R C 2.372 178.699 176.300 0.045 0.000 1.134 443 R CA 1.069 57.195 56.100 0.042 0.000 0.975 443 R CB -0.192 30.136 30.300 0.046 0.000 0.865 443 R HN 0.346 nan 8.270 nan 0.000 0.447 444 Q N 0.066 119.882 119.800 0.026 0.000 2.187 444 Q HA -0.038 4.302 4.340 -0.000 0.000 0.199 444 Q C 2.095 178.102 176.000 0.012 0.000 0.957 444 Q CA 0.886 56.703 55.803 0.023 0.000 0.857 444 Q CB 0.124 28.875 28.738 0.022 0.000 0.929 444 Q HN 0.312 nan 8.270 nan 0.000 0.453 445 I N 0.217 120.777 120.570 -0.017 0.000 2.163 445 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 445 I C 2.401 178.542 176.117 0.040 0.000 1.085 445 I CA 1.088 62.358 61.300 -0.051 0.000 1.347 445 I CB -1.472 36.423 38.000 -0.175 0.000 1.044 445 I HN -0.021 nan 8.210 nan 0.000 0.408 446 V N 0.635 120.626 119.914 0.128 0.000 2.427 446 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 446 V C 2.568 178.754 176.094 0.154 0.000 1.051 446 V CA 2.147 64.581 62.300 0.223 0.000 1.048 446 V CB -1.142 30.796 31.823 0.192 0.000 0.666 446 V HN 0.434 nan 8.190 nan 0.000 0.456 447 T N -0.566 114.041 114.554 0.088 0.000 2.777 447 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 447 T C 1.900 176.608 174.700 0.013 0.000 1.040 447 T CA 1.614 63.744 62.100 0.049 0.000 1.141 447 T CB -0.186 68.706 68.868 0.041 0.000 0.868 447 T HN 0.448 nan 8.240 nan 0.000 0.444 448 E N 0.106 120.311 120.200 0.008 0.000 2.077 448 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 448 E C 1.923 178.491 176.600 -0.054 0.000 0.989 448 E CA 1.052 57.431 56.400 -0.035 0.000 0.800 448 E CB -0.171 29.505 29.700 -0.040 0.000 0.746 448 E HN 0.601 nan 8.360 nan 0.000 0.452 449 H N -0.851 118.168 119.070 -0.085 0.000 2.428 449 H HA -0.029 4.527 4.556 -0.001 0.000 0.296 449 H C 1.798 177.074 175.328 -0.087 0.000 1.062 449 H CA 1.549 57.555 56.048 -0.070 0.000 1.350 449 H CB 0.144 29.945 29.762 0.065 0.000 1.403 449 H HN 0.138 nan 8.280 nan 0.000 0.533 450 V N -1.780 118.072 119.914 -0.104 0.000 2.951 450 V HA -0.058 4.062 4.120 -0.000 0.000 0.255 450 V C 2.055 178.023 176.094 -0.211 0.000 1.088 450 V CA 1.466 63.629 62.300 -0.229 0.000 1.109 450 V CB -0.408 31.352 31.823 -0.106 0.000 0.724 450 V HN 0.341 nan 8.190 nan 0.000 0.471 451 Q N -0.135 119.566 119.800 -0.165 0.000 2.083 451 Q HA 0.014 4.354 4.340 -0.000 0.000 0.198 451 Q C 2.237 178.110 176.000 -0.213 0.000 0.969 451 Q CA 1.898 57.608 55.803 -0.155 0.000 0.838 451 Q CB -0.125 28.540 28.738 -0.122 0.000 0.900 451 Q HN 0.690 nan 8.270 nan 0.000 0.436 452 L N 0.289 121.331 121.223 -0.303 0.000 2.141 452 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 452 L C 1.983 178.664 176.870 -0.315 0.000 1.094 452 L CA 0.673 55.263 54.840 -0.418 0.000 0.763 452 L CB -0.042 41.568 42.059 -0.748 0.000 0.908 452 L HN 0.367 nan 8.230 nan 0.000 0.437 453 L N -0.847 120.216 121.223 -0.266 0.000 2.093 453 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 453 L C 2.581 179.361 176.870 -0.149 0.000 1.085 453 L CA 1.225 55.978 54.840 -0.145 0.000 0.755 453 L CB -0.354 41.492 42.059 -0.356 0.000 0.904 453 L HN 0.381 nan 8.230 nan 0.000 0.435 454 Q N -0.703 118.994 119.800 -0.171 0.000 2.096 454 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 454 Q C 2.274 178.200 176.000 -0.123 0.000 0.982 454 Q CA 1.677 57.403 55.803 -0.129 0.000 0.850 454 Q CB -0.143 28.526 28.738 -0.115 0.000 0.901 454 Q HN 0.371 nan 8.270 nan 0.000 0.422 455 V N 1.207 121.031 119.914 -0.152 0.000 2.295 455 V HA -0.274 3.845 4.120 -0.000 0.000 0.246 455 V C 2.227 178.222 176.094 -0.165 0.000 1.049 455 V CA 1.323 63.529 62.300 -0.157 0.000 1.024 455 V CB -0.587 31.121 31.823 -0.192 0.000 0.648 455 V HN 0.376 nan 8.190 nan 0.000 0.447 456 I N -0.110 120.348 120.570 -0.187 0.000 2.151 456 I HA -0.253 3.916 4.170 -0.000 0.000 0.243 456 I C 2.515 178.551 176.117 -0.136 0.000 1.080 456 I CA 1.778 62.950 61.300 -0.214 0.000 1.339 456 I CB -1.261 36.602 38.000 -0.229 0.000 1.039 456 I HN 0.352 nan 8.210 nan 0.000 0.409 457 K N 0.937 121.278 120.400 -0.098 0.000 2.097 457 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 457 K C 2.034 178.600 176.600 -0.056 0.000 1.049 457 K CA 1.145 57.396 56.287 -0.060 0.000 0.933 457 K CB -0.059 32.411 32.500 -0.049 0.000 0.717 457 K HN 0.422 nan 8.250 nan 0.000 0.442 458 K N -0.302 120.056 120.400 -0.070 0.000 2.284 458 K HA -0.023 4.297 4.320 -0.000 0.000 0.198 458 K C 1.952 178.516 176.600 -0.061 0.000 1.048 458 K CA 1.263 57.515 56.287 -0.059 0.000 0.987 458 K CB 0.335 32.798 32.500 -0.062 0.000 0.800 458 K HN 0.213 nan 8.250 nan 0.000 0.486 459 T N -1.696 112.809 114.554 -0.080 0.000 2.990 459 T HA 0.113 4.463 4.350 -0.000 0.000 0.249 459 T C 0.538 175.201 174.700 -0.062 0.000 1.039 459 T CA -0.190 61.864 62.100 -0.077 0.000 1.036 459 T CB 0.322 69.128 68.868 -0.102 0.000 0.994 459 T HN -0.179 nan 8.240 nan 0.000 0.489 460 E N 1.887 122.049 120.200 -0.063 0.000 2.242 460 E HA 0.346 4.695 4.350 -0.000 0.000 0.275 460 E C 0.969 177.565 176.600 -0.007 0.000 1.002 460 E CA 0.061 56.447 56.400 -0.024 0.000 0.841 460 E CB 1.905 31.600 29.700 -0.009 0.000 1.109 460 E HN 0.414 nan 8.360 nan 0.000 0.394 461 T N -1.903 112.657 114.554 0.010 0.000 3.004 461 T HA -0.059 4.291 4.350 -0.000 0.000 0.243 461 T C 0.509 175.220 174.700 0.018 0.000 1.020 461 T CA 0.268 62.374 62.100 0.010 0.000 1.145 461 T CB 0.054 68.928 68.868 0.010 0.000 0.876 461 T HN 0.387 nan 8.240 nan 0.000 0.449 462 D N 1.937 122.353 120.400 0.027 0.000 2.970 462 D HA 0.293 4.932 4.640 -0.000 0.000 0.282 462 D C -0.044 176.283 176.300 0.046 0.000 1.291 462 D CA -0.504 53.516 54.000 0.033 0.000 0.967 462 D CB 0.039 40.857 40.800 0.030 0.000 1.017 462 D HN 0.190 nan 8.370 nan 0.000 0.512 463 M N 0.169 119.798 119.600 0.048 0.000 2.159 463 M HA 0.270 4.750 4.480 -0.000 0.000 0.293 463 M C 0.758 177.114 176.300 0.093 0.000 1.186 463 M CA -0.635 54.710 55.300 0.075 0.000 1.073 463 M CB 1.033 33.667 32.600 0.057 0.000 1.419 463 M HN 0.040 nan 8.290 nan 0.000 0.490 464 S N -0.013 115.770 115.700 0.138 0.000 3.053 464 S HA 0.285 4.754 4.470 -0.000 0.000 0.255 464 S C 0.042 174.706 174.600 0.106 0.000 0.976 464 S CA -0.567 57.697 58.200 0.107 0.000 1.159 464 S CB 0.018 63.280 63.200 0.103 0.000 1.110 464 S HN 0.651 nan 8.310 nan 0.000 0.633 465 L N 3.625 124.942 121.223 0.156 0.000 3.184 465 L HA -0.190 4.150 4.340 -0.000 0.000 0.341 465 L C 0.575 177.498 176.870 0.088 0.000 1.112 465 L CA 0.801 55.732 54.840 0.153 0.000 0.842 465 L CB 0.053 42.208 42.059 0.161 0.000 1.260 465 L HN 0.529 nan 8.230 nan 0.000 0.573 466 H N 7.680 126.711 119.070 -0.065 0.000 2.964 466 H HA 0.069 4.625 4.556 -0.001 0.000 0.328 466 H C -1.407 173.880 175.328 -0.068 0.000 1.030 466 H CA -0.879 55.087 56.048 -0.137 0.000 1.445 466 H CB 0.998 30.559 29.762 -0.335 0.000 1.449 466 H HN 0.400 nan 8.280 nan 0.000 0.581 467 P HA -0.221 nan 4.420 nan 0.000 0.218 467 P C 1.655 178.992 177.300 0.060 0.000 1.148 467 P CA 0.987 64.036 63.100 -0.085 0.000 0.822 467 P CB 0.346 31.941 31.700 -0.175 0.000 0.784 468 L N -1.229 120.150 121.223 0.261 0.000 2.072 468 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 468 L C 2.235 179.138 176.870 0.054 0.000 1.079 468 L CA 1.150 56.082 54.840 0.154 0.000 0.752 468 L CB -0.595 41.553 42.059 0.149 0.000 0.906 468 L HN -0.079 nan 8.230 nan 0.000 0.436 469 L N -0.224 121.046 121.223 0.078 0.000 2.093 469 L HA -0.224 4.115 4.340 -0.000 0.000 0.208 469 L C 2.491 179.389 176.870 0.047 0.000 1.085 469 L CA 1.536 56.355 54.840 -0.035 0.000 0.755 469 L CB -1.198 40.885 42.059 0.041 0.000 0.904 469 L HN 0.355 nan 8.230 nan 0.000 0.435 470 Q N -0.776 119.116 119.800 0.153 0.000 2.135 470 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 470 Q C 2.100 178.162 176.000 0.103 0.000 0.981 470 Q CA 1.420 57.328 55.803 0.175 0.000 0.856 470 Q CB 0.162 28.966 28.738 0.111 0.000 0.902 470 Q HN 0.364 nan 8.270 nan 0.000 0.425 471 E N 0.220 120.444 120.200 0.040 0.000 2.047 471 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 471 E C 1.983 178.568 176.600 -0.025 0.000 0.987 471 E CA 0.998 57.404 56.400 0.010 0.000 0.799 471 E CB -0.156 29.545 29.700 0.002 0.000 0.752 471 E HN 0.479 nan 8.360 nan 0.000 0.449 472 I N 0.151 120.669 120.570 -0.087 0.000 2.163 472 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 472 I C 2.214 178.237 176.117 -0.157 0.000 1.085 472 I CA 1.211 62.413 61.300 -0.162 0.000 1.347 472 I CB -0.407 37.447 38.000 -0.242 0.000 1.044 472 I HN 0.085 nan 8.210 nan 0.000 0.408 473 Y N 1.040 121.318 120.300 -0.036 0.000 2.352 473 Y HA -0.152 4.398 4.550 -0.000 0.000 0.292 473 Y C 2.428 178.287 175.900 -0.067 0.000 1.136 473 Y CA 0.613 58.669 58.100 -0.074 0.000 1.227 473 Y CB -0.713 37.720 38.460 -0.046 0.000 0.991 473 Y HN 0.068 nan 8.280 nan 0.000 0.545 474 K N 0.206 120.670 120.400 0.106 0.000 2.013 474 K HA -0.226 4.093 4.320 -0.000 0.000 0.225 474 K C 0.004 176.626 176.600 0.037 0.000 1.056 474 K CA 2.231 58.554 56.287 0.061 0.000 0.971 474 K CB -0.287 32.236 32.500 0.038 0.000 0.731 474 K HN 0.232 nan 8.250 nan 0.000 0.450 475 D N 0.652 121.063 120.400 0.017 0.000 2.980 475 D HA 0.168 4.807 4.640 -0.000 0.000 0.333 475 D C -0.035 176.282 176.300 0.027 0.000 1.356 475 D CA -0.058 53.959 54.000 0.029 0.000 0.847 475 D CB 0.245 41.072 40.800 0.044 0.000 1.122 475 D HN 0.129 nan 8.370 nan 0.000 0.475 476 L N 0.000 121.208 121.223 -0.024 0.000 2.949 476 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 476 L CA 0.000 54.797 54.840 -0.071 0.000 0.813 476 L CB 0.000 41.968 42.059 -0.152 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502