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 2hwq_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFXX XXXXXXXXKE 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 Y 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 0.000 176.600 176.600 -0.001 0.000 1.382 207 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 207 E CB 0.000 29.700 29.700 0.000 0.000 0.812 208 S N 1.946 117.644 115.700 -0.004 0.000 2.359 208 S HA -0.204 4.265 4.470 -0.002 0.000 0.223 208 S C 1.721 176.322 174.600 0.001 0.000 1.039 208 S CA 2.538 60.735 58.200 -0.005 0.000 1.042 208 S CB -0.230 62.966 63.200 -0.008 0.000 0.915 208 S HN 0.541 nan 8.310 nan 0.000 0.439 209 A N 1.047 123.869 122.820 0.004 0.000 1.968 209 A HA -0.043 4.276 4.320 -0.002 0.000 0.217 209 A C 1.873 179.465 177.584 0.013 0.000 1.169 209 A CA 1.650 53.692 52.037 0.008 0.000 0.638 209 A CB -0.754 18.250 19.000 0.007 0.000 0.812 209 A HN 0.571 nan 8.150 nan 0.000 0.446 210 D N 0.440 120.846 120.400 0.010 0.000 2.092 210 D HA -0.142 4.497 4.640 -0.002 0.000 0.193 210 D C 1.961 178.274 176.300 0.022 0.000 0.994 210 D CA 1.187 55.195 54.000 0.013 0.000 0.828 210 D CB -0.424 40.381 40.800 0.009 0.000 0.963 210 D HN 0.445 nan 8.370 nan 0.000 0.450 211 L N 0.539 121.773 121.223 0.019 0.000 2.079 211 L HA -0.149 4.190 4.340 -0.002 0.000 0.210 211 L C 2.516 179.407 176.870 0.034 0.000 1.081 211 L CA 0.978 55.834 54.840 0.025 0.000 0.752 211 L CB -0.290 41.775 42.059 0.010 0.000 0.896 211 L HN -0.027 nan 8.230 nan 0.000 0.433 212 R N 0.145 120.662 120.500 0.027 0.000 2.090 212 R HA 0.000 4.339 4.340 -0.002 0.000 0.228 212 R C 2.322 178.656 176.300 0.056 0.000 1.110 212 R CA 1.270 57.390 56.100 0.035 0.000 0.973 212 R CB -0.820 29.493 30.300 0.022 0.000 0.869 212 R HN 0.319 nan 8.270 nan 0.000 0.440 213 A N 1.528 124.378 122.820 0.051 0.000 1.933 213 A HA -0.143 4.176 4.320 -0.002 0.000 0.218 213 A C 2.174 179.818 177.584 0.101 0.000 1.175 213 A CA 1.094 53.170 52.037 0.066 0.000 0.628 213 A CB -0.472 18.552 19.000 0.040 0.000 0.814 213 A HN 0.200 nan 8.150 nan 0.000 0.444 214 L N -0.168 121.108 121.223 0.089 0.000 2.017 214 L HA -0.037 4.302 4.340 -0.002 0.000 0.208 214 L C 2.671 179.644 176.870 0.172 0.000 1.073 214 L CA 2.205 57.122 54.840 0.129 0.000 0.745 214 L CB -1.015 41.100 42.059 0.093 0.000 0.894 214 L HN 0.341 nan 8.230 nan 0.000 0.432 215 A N -0.484 122.412 122.820 0.127 0.000 1.883 215 A HA -0.291 4.027 4.320 -0.002 0.000 0.217 215 A C 2.374 180.055 177.584 0.161 0.000 1.186 215 A CA 2.176 54.287 52.037 0.124 0.000 0.624 215 A CB -0.672 18.371 19.000 0.072 0.000 0.822 215 A HN 0.443 nan 8.150 nan 0.000 0.444 216 K N -0.494 120.002 120.400 0.160 0.000 2.057 216 K HA -0.185 4.134 4.320 -0.002 0.000 0.206 216 K C 1.880 178.609 176.600 0.215 0.000 1.050 216 K CA 2.062 58.465 56.287 0.192 0.000 0.935 216 K CB -0.617 31.971 32.500 0.146 0.000 0.715 216 K HN 0.689 nan 8.250 nan 0.000 0.439 217 H N 0.012 119.151 119.070 0.116 0.000 2.352 217 H HA -0.041 4.515 4.556 -0.001 0.000 0.299 217 H C 1.677 177.094 175.328 0.149 0.000 1.097 217 H CA 2.287 58.396 56.048 0.102 0.000 1.311 217 H CB -0.188 29.614 29.762 0.067 0.000 1.377 217 H HN 0.174 nan 8.280 nan 0.000 0.504 218 L N -0.926 120.338 121.223 0.068 0.000 2.017 218 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 218 L C 2.314 179.363 176.870 0.297 0.000 1.073 218 L CA 1.463 56.386 54.840 0.138 0.000 0.745 218 L CB -0.705 41.511 42.059 0.263 0.000 0.894 218 L HN 0.326 nan 8.230 nan 0.000 0.432 219 Y N 1.136 121.497 120.300 0.101 0.000 2.165 219 Y HA -0.319 4.230 4.550 -0.002 0.000 0.286 219 Y C 2.407 178.388 175.900 0.135 0.000 1.155 219 Y CA 1.495 59.641 58.100 0.076 0.000 1.164 219 Y CB -0.529 37.942 38.460 0.019 0.000 0.978 219 Y HN 0.233 nan 8.280 nan 0.000 0.513 220 D N -0.731 119.671 120.400 0.003 0.000 2.092 220 D HA -0.173 4.466 4.640 -0.002 0.000 0.193 220 D C 2.249 178.527 176.300 -0.036 0.000 0.994 220 D CA 1.974 55.923 54.000 -0.085 0.000 0.828 220 D CB -0.083 40.699 40.800 -0.031 0.000 0.963 220 D HN 0.404 nan 8.370 nan 0.000 0.450 221 S N -0.475 115.215 115.700 -0.016 0.000 2.368 221 S HA -0.191 4.278 4.470 -0.002 0.000 0.225 221 S C 1.860 176.581 174.600 0.203 0.000 1.030 221 S CA 0.789 59.013 58.200 0.040 0.000 0.999 221 S CB -0.586 62.580 63.200 -0.058 0.000 0.844 221 S HN 0.385 nan 8.310 nan 0.000 0.459 222 Y N 2.528 122.960 120.300 0.220 0.000 2.081 222 Y HA -0.192 4.356 4.550 -0.002 0.000 0.280 222 Y C 2.005 177.962 175.900 0.095 0.000 1.163 222 Y CA 1.370 59.553 58.100 0.138 0.000 1.135 222 Y CB -0.422 38.131 38.460 0.156 0.000 0.970 222 Y HN 0.103 nan 8.280 nan 0.000 0.498 223 I N 0.767 121.469 120.570 0.221 0.000 2.286 223 I HA -0.286 3.883 4.170 -0.002 0.000 0.248 223 I C 2.105 178.196 176.117 -0.043 0.000 1.115 223 I CA 1.624 62.953 61.300 0.047 0.000 1.392 223 I CB -1.144 36.781 38.000 -0.124 0.000 1.065 223 I HN 0.344 nan 8.210 nan 0.000 0.418 224 K N 0.233 120.596 120.400 -0.061 0.000 2.155 224 K HA -0.035 4.284 4.320 -0.002 0.000 0.203 224 K C 2.057 178.553 176.600 -0.173 0.000 1.052 224 K CA 1.392 57.623 56.287 -0.094 0.000 0.948 224 K CB -0.031 32.426 32.500 -0.072 0.000 0.728 224 K HN 0.197 nan 8.250 nan 0.000 0.448 225 S N 0.068 115.586 115.700 -0.305 0.000 2.486 225 S HA 0.123 4.591 4.470 -0.002 0.000 0.220 225 S C -0.035 174.123 174.600 -0.737 0.000 1.011 225 S CA 0.218 58.075 58.200 -0.571 0.000 0.921 225 S CB 0.178 62.889 63.200 -0.815 0.000 0.785 225 S HN 0.057 nan 8.310 nan 0.000 0.517 226 F N 1.605 121.390 119.950 -0.275 0.000 2.430 226 F HA 0.432 4.959 4.527 -0.001 0.000 0.362 226 F C -2.169 173.506 175.800 -0.208 0.000 1.103 226 F CA -2.527 55.284 58.000 -0.315 0.000 1.045 226 F CB 1.204 39.853 39.000 -0.585 0.000 1.276 226 F HN -0.111 nan 8.300 nan 0.000 0.444 227 P HA -0.131 nan 4.420 nan 0.000 0.216 227 P C 0.318 177.638 177.300 0.033 0.000 1.153 227 P CA 0.875 63.980 63.100 0.008 0.000 0.848 227 P CB 0.457 32.158 31.700 0.001 0.000 0.787 228 L N 1.364 122.609 121.223 0.038 0.000 2.328 228 L HA 0.256 4.595 4.340 -0.002 0.000 0.280 228 L C 0.362 177.255 176.870 0.038 0.000 1.111 228 L CA -0.415 54.451 54.840 0.043 0.000 0.909 228 L CB -0.839 41.245 42.059 0.042 0.000 1.277 228 L HN -0.029 nan 8.230 nan 0.000 0.433 229 T N 0.042 114.640 114.554 0.074 0.000 2.810 229 T HA 0.228 4.577 4.350 -0.002 0.000 0.277 229 T C 1.122 175.899 174.700 0.128 0.000 0.973 229 T CA -0.350 61.827 62.100 0.128 0.000 0.949 229 T CB 1.011 70.013 68.868 0.224 0.000 1.075 229 T HN 0.555 nan 8.240 nan 0.000 0.537 230 K N 0.122 120.624 120.400 0.171 0.000 2.026 230 K HA -0.063 4.256 4.320 -0.002 0.000 0.208 230 K C 2.545 179.212 176.600 0.112 0.000 1.048 230 K CA 1.195 57.560 56.287 0.131 0.000 0.929 230 K CB -0.940 31.640 32.500 0.133 0.000 0.713 230 K HN 0.704 nan 8.250 nan 0.000 0.439 231 A N 1.701 124.596 122.820 0.125 0.000 1.903 231 A HA -0.257 4.062 4.320 -0.002 0.000 0.219 231 A C 1.939 179.575 177.584 0.086 0.000 1.191 231 A CA 2.118 54.216 52.037 0.102 0.000 0.638 231 A CB -0.472 18.600 19.000 0.120 0.000 0.823 231 A HN 0.367 nan 8.150 nan 0.000 0.451 232 K N -0.800 119.655 120.400 0.092 0.000 2.155 232 K HA 0.085 4.403 4.320 -0.002 0.000 0.203 232 K C 2.322 178.966 176.600 0.072 0.000 1.052 232 K CA 0.862 57.194 56.287 0.075 0.000 0.948 232 K CB -0.246 32.298 32.500 0.073 0.000 0.728 232 K HN 0.457 nan 8.250 nan 0.000 0.448 233 A N 1.668 124.537 122.820 0.081 0.000 1.898 233 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 233 A C 2.002 179.634 177.584 0.080 0.000 1.181 233 A CA 1.129 53.218 52.037 0.087 0.000 0.620 233 A CB -0.208 18.848 19.000 0.094 0.000 0.819 233 A HN 0.073 nan 8.150 nan 0.000 0.442 234 R N 0.150 120.694 120.500 0.073 0.000 2.081 234 R HA -0.044 4.295 4.340 -0.002 0.000 0.235 234 R C 2.374 178.699 176.300 0.042 0.000 1.131 234 R CA 1.470 57.605 56.100 0.058 0.000 0.960 234 R CB -1.696 28.636 30.300 0.053 0.000 0.856 234 R HN 0.514 nan 8.270 nan 0.000 0.436 235 A N 1.296 124.142 122.820 0.043 0.000 1.892 235 A HA -0.172 4.147 4.320 -0.002 0.000 0.218 235 A C 2.361 179.960 177.584 0.024 0.000 1.188 235 A CA 1.714 53.770 52.037 0.032 0.000 0.631 235 A CB -0.634 18.388 19.000 0.036 0.000 0.822 235 A HN 0.241 nan 8.150 nan 0.000 0.447 236 I N -0.596 119.995 120.570 0.034 0.000 2.163 236 I HA -0.243 3.925 4.170 -0.002 0.000 0.240 236 I C 2.349 178.468 176.117 0.003 0.000 1.081 236 I CA 1.203 62.521 61.300 0.029 0.000 1.353 236 I CB -0.453 37.581 38.000 0.056 0.000 1.054 236 I HN 0.261 nan 8.210 nan 0.000 0.407 237 L N -0.141 121.091 121.223 0.015 0.000 2.187 237 L HA -0.217 4.122 4.340 -0.002 0.000 0.213 237 L C 2.306 179.142 176.870 -0.057 0.000 1.100 237 L CA 1.399 56.223 54.840 -0.026 0.000 0.765 237 L CB -0.533 41.550 42.059 0.040 0.000 0.904 237 L HN 0.306 nan 8.230 nan 0.000 0.437 238 T N -1.707 112.832 114.554 -0.024 0.000 3.054 238 T HA 0.212 4.561 4.350 -0.002 0.000 0.255 238 T C 1.217 175.901 174.700 -0.027 0.000 1.035 238 T CA 0.639 62.724 62.100 -0.025 0.000 0.941 238 T CB 0.215 69.080 68.868 -0.005 0.000 1.026 238 T HN 0.552 nan 8.240 nan 0.000 0.533 239 G N 2.589 111.374 108.800 -0.026 0.000 2.155 239 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.257 239 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.257 239 G C 1.048 175.942 174.900 -0.009 0.000 0.983 239 G CA 0.917 46.004 45.100 -0.021 0.000 0.676 239 G HN 0.543 nan 8.290 nan 0.000 0.528 240 K N 0.593 120.991 120.400 -0.002 0.000 2.280 240 K HA -0.029 4.290 4.320 -0.002 0.000 0.202 240 K C 1.105 177.709 176.600 0.007 0.000 1.047 240 K CA 1.513 57.802 56.287 0.003 0.000 0.942 240 K CB -0.399 32.106 32.500 0.008 0.000 0.739 240 K HN 0.396 nan 8.250 nan 0.000 0.457 241 T N 0.607 115.166 114.554 0.009 0.000 2.899 241 T HA 0.127 4.476 4.350 -0.002 0.000 0.295 241 T C -0.304 174.400 174.700 0.006 0.000 1.033 241 T CA 0.133 62.240 62.100 0.012 0.000 1.084 241 T CB 0.758 69.637 68.868 0.018 0.000 0.979 241 T HN 0.228 nan 8.240 nan 0.000 0.532 242 T N 3.708 118.266 114.554 0.006 0.000 3.741 242 T HA 0.248 4.597 4.350 -0.002 0.000 0.242 242 T C -0.273 174.427 174.700 0.001 0.000 1.042 242 T CA -0.689 61.412 62.100 0.001 0.000 1.278 242 T CB 0.091 68.959 68.868 -0.001 0.000 0.994 242 T HN 0.589 nan 8.240 nan 0.000 0.594 243 D N 1.891 122.295 120.400 0.005 0.000 2.932 243 D HA 0.109 4.748 4.640 -0.002 0.000 0.294 243 D C 0.520 176.823 176.300 0.006 0.000 1.119 243 D CA 0.222 54.225 54.000 0.005 0.000 0.980 243 D CB 0.555 41.362 40.800 0.011 0.000 1.361 243 D HN 0.464 nan 8.370 nan 0.000 0.466 244 K N 1.316 121.726 120.400 0.016 0.000 2.834 244 K HA 0.359 4.678 4.320 -0.002 0.000 0.259 244 K C -0.793 175.830 176.600 0.038 0.000 1.158 244 K CA -0.453 55.849 56.287 0.025 0.000 1.068 244 K CB 1.264 33.783 32.500 0.032 0.000 1.324 244 K HN -0.077 nan 8.250 nan 0.000 0.552 245 S N 2.366 118.084 115.700 0.031 0.000 2.537 245 S HA 0.222 4.691 4.470 -0.002 0.000 0.286 245 S C -1.353 173.286 174.600 0.067 0.000 1.299 245 S CA -0.829 57.389 58.200 0.030 0.000 1.067 245 S CB -0.383 62.824 63.200 0.010 0.000 0.864 245 S HN 0.498 nan 8.310 nan 0.000 0.494 246 P HA 0.239 nan 4.420 nan 0.000 0.275 246 P C -0.766 176.641 177.300 0.177 0.000 1.228 246 P CA -0.612 62.573 63.100 0.141 0.000 0.786 246 P CB 0.324 32.116 31.700 0.153 0.000 0.927 247 F N 3.643 123.657 119.950 0.107 0.000 2.472 247 F HA 0.223 4.749 4.527 -0.002 0.000 0.364 247 F C 0.101 176.000 175.800 0.165 0.000 1.090 247 F CA -0.356 57.712 58.000 0.112 0.000 1.188 247 F CB 0.634 39.688 39.000 0.090 0.000 1.105 247 F HN 0.123 nan 8.300 nan 0.000 0.536 248 V N 8.596 128.216 119.914 -0.489 0.000 2.432 248 V HA 0.453 4.572 4.120 -0.002 0.000 0.275 248 V C -0.371 175.538 176.094 -0.308 0.000 1.043 248 V CA -0.547 61.656 62.300 -0.161 0.000 0.925 248 V CB 0.878 32.742 31.823 0.069 0.000 0.985 248 V HN 0.691 nan 8.190 nan 0.000 0.466 249 I N 8.155 128.712 120.570 -0.021 0.000 2.312 249 I HA 0.386 4.555 4.170 -0.002 0.000 0.290 249 I C 0.123 176.163 176.117 -0.128 0.000 1.008 249 I CA -0.313 60.926 61.300 -0.102 0.000 1.226 249 I CB 1.049 39.059 38.000 0.016 0.000 1.371 249 I HN 0.925 nan 8.210 nan 0.000 0.468 250 Y N 3.300 123.403 120.300 -0.328 0.000 2.448 250 Y HA 0.406 4.954 4.550 -0.002 0.000 0.257 250 Y C -0.245 175.399 175.900 -0.427 0.000 1.089 250 Y CA -0.723 57.222 58.100 -0.257 0.000 1.245 250 Y CB 0.242 38.636 38.460 -0.111 0.000 1.282 250 Y HN 0.495 nan 8.280 nan 0.000 0.529 251 D N -1.138 118.589 120.400 -1.121 0.000 2.838 251 D HA 0.164 4.803 4.640 -0.002 0.000 0.334 251 D C 0.326 176.160 176.300 -0.777 0.000 1.315 251 D CA -0.637 52.891 54.000 -0.787 0.000 0.917 251 D CB 0.524 41.083 40.800 -0.401 0.000 1.435 251 D HN -0.046 nan 8.370 nan 0.000 0.517 252 M N 0.122 119.546 119.600 -0.292 0.000 2.254 252 M HA 0.085 4.564 4.480 -0.002 0.000 0.265 252 M C 1.396 177.598 176.300 -0.164 0.000 1.066 252 M CA 1.198 56.420 55.300 -0.130 0.000 1.123 252 M CB -0.735 31.878 32.600 0.022 0.000 1.388 252 M HN 0.344 nan 8.290 nan 0.000 0.425 253 N N -0.440 118.145 118.700 -0.193 0.000 2.142 253 N HA -0.092 4.647 4.740 -0.002 0.000 0.186 253 N C 1.752 177.171 175.510 -0.152 0.000 1.023 253 N CA 1.790 54.758 53.050 -0.137 0.000 0.852 253 N CB -0.470 37.959 38.487 -0.097 0.000 0.998 253 N HN 0.449 nan 8.380 nan 0.000 0.424 254 S N 0.330 115.835 115.700 -0.324 0.000 2.428 254 S HA -0.042 4.427 4.470 -0.002 0.000 0.230 254 S C 1.994 176.579 174.600 -0.025 0.000 1.014 254 S CA 0.361 58.449 58.200 -0.188 0.000 0.957 254 S CB -0.475 62.382 63.200 -0.573 0.000 0.784 254 S HN 0.250 nan 8.310 nan 0.000 0.499 255 L N 1.435 122.542 121.223 -0.193 0.000 2.017 255 L HA 0.084 4.423 4.340 -0.002 0.000 0.208 255 L C 2.552 179.416 176.870 -0.010 0.000 1.073 255 L CA 2.092 56.889 54.840 -0.072 0.000 0.745 255 L CB -0.606 41.403 42.059 -0.083 0.000 0.894 255 L HN 0.438 nan 8.230 nan 0.000 0.432 256 M N -0.995 118.585 119.600 -0.034 0.000 2.065 256 M HA -0.296 4.183 4.480 -0.002 0.000 0.259 256 M C 2.411 178.683 176.300 -0.047 0.000 1.069 256 M CA 2.648 57.930 55.300 -0.030 0.000 1.110 256 M CB -0.235 32.347 32.600 -0.030 0.000 1.328 256 M HN 0.507 nan 8.290 nan 0.000 0.405 257 M N -0.069 119.509 119.600 -0.036 0.000 2.108 257 M HA -0.128 4.351 4.480 -0.002 0.000 0.261 257 M C 1.936 178.063 176.300 -0.289 0.000 1.066 257 M CA 2.215 57.459 55.300 -0.095 0.000 1.107 257 M CB -0.639 31.977 32.600 0.026 0.000 1.356 257 M HN 0.477 nan 8.290 nan 0.000 0.406 258 G N -0.181 108.492 108.800 -0.213 0.000 2.421 258 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.216 258 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.216 258 G C 1.261 176.059 174.900 -0.171 0.000 1.171 258 G CA 1.089 46.015 45.100 -0.291 0.000 0.775 258 G HN 0.599 nan 8.290 nan 0.000 0.543 259 E N 0.049 120.201 120.200 -0.079 0.000 2.072 259 E HA -0.084 4.265 4.350 -0.002 0.000 0.191 259 E C 1.683 178.230 176.600 -0.088 0.000 0.985 259 E CA 0.907 57.271 56.400 -0.061 0.000 0.801 259 E CB -0.033 29.648 29.700 -0.031 0.000 0.750 259 E HN 0.229 nan 8.360 nan 0.000 0.452 260 D N 0.213 120.550 120.400 -0.105 0.000 2.349 260 D HA -0.023 4.616 4.640 -0.002 0.000 0.224 260 D C 1.022 177.243 176.300 -0.132 0.000 1.029 260 D CA 0.406 54.344 54.000 -0.104 0.000 0.879 260 D CB 0.084 40.832 40.800 -0.087 0.000 0.906 260 D HN -0.079 nan 8.370 nan 0.000 0.528 261 K N 0.161 120.452 120.400 -0.181 0.000 2.589 261 K HA 0.086 4.405 4.320 -0.002 0.000 0.192 261 K C 0.165 176.701 176.600 -0.107 0.000 1.029 261 K CA 0.034 56.209 56.287 -0.186 0.000 1.031 261 K CB 0.011 32.321 32.500 -0.317 0.000 0.821 261 K HN 0.200 nan 8.250 nan 0.000 0.502 262 I N 1.934 122.448 120.570 -0.094 0.000 2.472 262 I HA -0.085 4.084 4.170 -0.002 0.000 0.305 262 I C 0.772 176.835 176.117 -0.090 0.000 1.196 262 I CA 0.571 61.829 61.300 -0.070 0.000 1.613 262 I CB -0.072 37.889 38.000 -0.065 0.000 1.501 262 I HN 0.137 nan 8.210 nan 0.000 0.754 263 K N 2.815 123.154 120.400 -0.102 0.000 2.890 263 K HA 0.275 4.594 4.320 -0.002 0.000 0.202 263 K C 0.397 176.860 176.600 -0.227 0.000 1.592 263 K CA -0.063 56.101 56.287 -0.204 0.000 1.197 263 K CB 0.419 32.734 32.500 -0.309 0.000 1.913 263 K HN 0.132 nan 8.250 nan 0.000 0.550 276 E N 0.687 120.853 120.200 -0.055 0.000 2.349 276 E HA 0.167 4.516 4.350 -0.002 0.000 0.262 276 E C 0.478 177.022 176.600 -0.092 0.000 1.088 276 E CA -0.278 56.081 56.400 -0.069 0.000 0.899 276 E CB 1.328 30.976 29.700 -0.086 0.000 1.044 276 E HN 0.299 nan 8.360 nan 0.000 0.420 277 V N 3.344 123.217 119.914 -0.068 0.000 2.332 277 V HA -0.300 3.819 4.120 -0.002 0.000 0.248 277 V C 2.173 178.182 176.094 -0.142 0.000 1.055 277 V CA 2.431 64.701 62.300 -0.051 0.000 1.038 277 V CB -1.018 30.822 31.823 0.027 0.000 0.651 277 V HN 0.829 nan 8.190 nan 0.000 0.450 278 A N -0.109 122.555 122.820 -0.260 0.000 1.933 278 A HA -0.145 4.174 4.320 -0.002 0.000 0.218 278 A C 2.048 179.105 177.584 -0.878 0.000 1.175 278 A CA 1.950 53.672 52.037 -0.525 0.000 0.628 278 A CB -0.500 18.154 19.000 -0.576 0.000 0.814 278 A HN 0.533 nan 8.150 nan 0.000 0.444 279 I N -1.385 118.780 120.570 -0.675 0.000 2.876 279 I HA -0.003 4.165 4.170 -0.002 0.000 0.264 279 I C 2.373 178.414 176.117 -0.126 0.000 1.204 279 I CA 0.844 61.870 61.300 -0.456 0.000 1.485 279 I CB -0.167 37.688 38.000 -0.241 0.000 1.103 279 I HN 0.223 nan 8.210 nan 0.000 0.446 280 R N 0.973 121.403 120.500 -0.116 0.000 2.090 280 R HA 0.022 4.361 4.340 -0.002 0.000 0.228 280 R C 2.197 178.500 176.300 0.005 0.000 1.110 280 R CA 1.203 57.284 56.100 -0.031 0.000 0.973 280 R CB -0.074 30.209 30.300 -0.028 0.000 0.869 280 R HN 0.273 nan 8.270 nan 0.000 0.440 281 I N -0.342 120.226 120.570 -0.004 0.000 2.439 281 I HA -0.199 3.970 4.170 -0.002 0.000 0.251 281 I C 1.725 177.899 176.117 0.094 0.000 1.139 281 I CA 0.656 61.985 61.300 0.048 0.000 1.438 281 I CB -0.166 37.862 38.000 0.048 0.000 1.085 281 I HN 0.136 nan 8.210 nan 0.000 0.427 282 F N 1.653 121.570 119.950 -0.056 0.000 2.171 282 F HA -0.247 4.279 4.527 -0.002 0.000 0.300 282 F C 2.545 178.363 175.800 0.030 0.000 1.090 282 F CA 1.732 59.738 58.000 0.009 0.000 1.293 282 F CB -0.227 38.842 39.000 0.115 0.000 1.013 282 F HN 0.057 nan 8.300 nan 0.000 0.486 283 Q N -0.742 119.128 119.800 0.117 0.000 2.123 283 Q HA -0.075 4.264 4.340 -0.002 0.000 0.199 283 Q C 2.545 178.574 176.000 0.048 0.000 0.966 283 Q CA 1.177 57.025 55.803 0.074 0.000 0.845 283 Q CB -0.668 28.119 28.738 0.082 0.000 0.907 283 Q HN 0.535 nan 8.270 nan 0.000 0.439 284 G N 0.246 109.069 108.800 0.038 0.000 2.421 284 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.216 284 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.216 284 G C 1.490 176.439 174.900 0.083 0.000 1.171 284 G CA 0.931 46.069 45.100 0.064 0.000 0.775 284 G HN 0.376 nan 8.290 nan 0.000 0.543 285 C N 0.239 119.532 119.300 -0.012 0.000 2.385 285 C HA -0.169 4.290 4.460 -0.002 0.000 0.275 285 C C 2.979 177.911 174.990 -0.097 0.000 1.207 285 C CA 1.373 60.340 59.018 -0.084 0.000 1.760 285 C CB -1.088 26.509 27.740 -0.237 0.000 2.051 285 C HN 0.549 nan 8.230 nan 0.000 0.467 286 Q N -0.855 118.863 119.800 -0.136 0.000 2.030 286 Q HA -0.229 4.110 4.340 -0.002 0.000 0.204 286 Q C 2.066 178.074 176.000 0.014 0.000 0.986 286 Q CA 1.968 57.733 55.803 -0.063 0.000 0.843 286 Q CB -0.456 28.267 28.738 -0.026 0.000 0.904 286 Q HN 0.804 nan 8.270 nan 0.000 0.420 287 F N 1.241 121.154 119.950 -0.061 0.000 2.126 287 F HA -0.211 4.315 4.527 -0.002 0.000 0.299 287 F C 2.235 177.987 175.800 -0.079 0.000 1.096 287 F CA 1.297 59.263 58.000 -0.057 0.000 1.255 287 F CB 0.113 39.097 39.000 -0.028 0.000 0.997 287 F HN -0.110 nan 8.300 nan 0.000 0.479 288 R N 0.286 120.802 120.500 0.026 0.000 2.090 288 R HA -0.042 4.297 4.340 -0.002 0.000 0.228 288 R C 2.474 178.664 176.300 -0.184 0.000 1.110 288 R CA 1.205 57.257 56.100 -0.081 0.000 0.973 288 R CB -1.071 29.261 30.300 0.053 0.000 0.869 288 R HN 0.286 nan 8.270 nan 0.000 0.440 289 S N 0.437 116.047 115.700 -0.150 0.000 2.370 289 S HA -0.103 4.366 4.470 -0.002 0.000 0.226 289 S C 2.093 176.540 174.600 -0.255 0.000 1.033 289 S CA 1.343 59.436 58.200 -0.179 0.000 1.011 289 S CB -0.188 62.957 63.200 -0.092 0.000 0.852 289 S HN 0.050 nan 8.310 nan 0.000 0.457 290 V N 1.785 121.518 119.914 -0.302 0.000 2.343 290 V HA -0.164 3.955 4.120 -0.002 0.000 0.247 290 V C 2.536 178.393 176.094 -0.395 0.000 1.051 290 V CA 1.621 63.683 62.300 -0.397 0.000 1.036 290 V CB -0.522 30.961 31.823 -0.567 0.000 0.654 290 V HN 0.466 nan 8.190 nan 0.000 0.451 291 E N -0.072 119.855 120.200 -0.456 0.000 2.110 291 E HA -0.217 4.132 4.350 -0.002 0.000 0.193 291 E C 2.327 178.783 176.600 -0.239 0.000 0.988 291 E CA 1.441 57.614 56.400 -0.380 0.000 0.804 291 E CB -0.154 29.281 29.700 -0.441 0.000 0.745 291 E HN 0.574 nan 8.360 nan 0.000 0.458 292 A N 0.593 123.284 122.820 -0.215 0.000 1.933 292 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 292 A C 2.459 179.950 177.584 -0.154 0.000 1.175 292 A CA 1.148 53.095 52.037 -0.151 0.000 0.628 292 A CB -0.568 18.327 19.000 -0.176 0.000 0.814 292 A HN 0.153 nan 8.150 nan 0.000 0.444 293 V N -0.032 119.749 119.914 -0.221 0.000 2.407 293 V HA -0.323 3.796 4.120 -0.002 0.000 0.248 293 V C 2.634 178.627 176.094 -0.168 0.000 1.055 293 V CA 2.297 64.467 62.300 -0.218 0.000 1.049 293 V CB -0.857 30.811 31.823 -0.258 0.000 0.662 293 V HN 0.651 nan 8.190 nan 0.000 0.455 294 Q N -0.493 119.201 119.800 -0.177 0.000 2.079 294 Q HA -0.233 4.106 4.340 -0.002 0.000 0.200 294 Q C 2.295 178.203 176.000 -0.154 0.000 0.974 294 Q CA 1.781 57.491 55.803 -0.155 0.000 0.840 294 Q CB -0.133 28.506 28.738 -0.166 0.000 0.898 294 Q HN 0.692 nan 8.270 nan 0.000 0.430 295 E N 0.472 120.579 120.200 -0.155 0.000 2.047 295 E HA -0.153 4.196 4.350 -0.002 0.000 0.191 295 E C 1.906 178.359 176.600 -0.244 0.000 0.987 295 E CA 0.912 57.173 56.400 -0.232 0.000 0.799 295 E CB -0.007 29.600 29.700 -0.156 0.000 0.752 295 E HN 0.322 nan 8.360 nan 0.000 0.449 296 I N 0.788 121.343 120.570 -0.025 0.000 2.315 296 I HA -0.238 3.931 4.170 -0.002 0.000 0.248 296 I C 2.280 178.382 176.117 -0.026 0.000 1.117 296 I CA 1.008 62.361 61.300 0.088 0.000 1.404 296 I CB -0.300 37.737 38.000 0.060 0.000 1.071 296 I HN 0.099 nan 8.210 nan 0.000 0.419 297 T N -0.145 114.352 114.554 -0.094 0.000 2.746 297 T HA -0.228 4.121 4.350 -0.002 0.000 0.267 297 T C 1.820 176.442 174.700 -0.129 0.000 1.039 297 T CA 1.499 63.530 62.100 -0.115 0.000 1.142 297 T CB -0.223 68.592 68.868 -0.088 0.000 0.866 297 T HN 0.425 nan 8.240 nan 0.000 0.444 298 E N -0.248 119.870 120.200 -0.136 0.000 2.110 298 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 298 E C 1.980 178.493 176.600 -0.147 0.000 0.988 298 E CA 0.920 57.235 56.400 -0.141 0.000 0.804 298 E CB -0.194 29.404 29.700 -0.171 0.000 0.745 298 E HN 0.597 nan 8.360 nan 0.000 0.458 299 Y N 0.663 120.780 120.300 -0.306 0.000 2.181 299 Y HA -0.157 4.392 4.550 -0.001 0.000 0.288 299 Y C 2.025 177.809 175.900 -0.195 0.000 1.146 299 Y CA 1.597 59.545 58.100 -0.253 0.000 1.164 299 Y CB -0.630 37.705 38.460 -0.209 0.000 0.982 299 Y HN 0.120 nan 8.280 nan 0.000 0.515 300 A N 0.387 123.009 122.820 -0.330 0.000 1.940 300 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 300 A C 2.237 179.426 177.584 -0.658 0.000 1.176 300 A CA 1.909 53.543 52.037 -0.671 0.000 0.631 300 A CB -0.608 17.851 19.000 -0.901 0.000 0.814 300 A HN 0.518 nan 8.150 nan 0.000 0.446 301 K N 0.175 120.376 120.400 -0.331 0.000 2.211 301 K HA -0.124 4.195 4.320 -0.002 0.000 0.204 301 K C 2.170 178.746 176.600 -0.040 0.000 1.047 301 K CA 1.500 57.755 56.287 -0.053 0.000 0.935 301 K CB -0.162 32.331 32.500 -0.012 0.000 0.728 301 K HN 0.658 nan 8.250 nan 0.000 0.452 302 S N 0.479 116.086 115.700 -0.155 0.000 2.562 302 S HA 0.037 4.505 4.470 -0.002 0.000 0.221 302 S C 0.747 175.349 174.600 0.003 0.000 0.975 302 S CA -0.168 57.988 58.200 -0.073 0.000 0.918 302 S CB -0.279 62.818 63.200 -0.172 0.000 0.772 302 S HN 0.094 nan 8.310 nan 0.000 0.531 303 I N 3.214 123.701 120.570 -0.139 0.000 2.452 303 I HA 0.249 4.418 4.170 -0.002 0.000 0.287 303 I C -2.411 173.759 176.117 0.088 0.000 1.079 303 I CA -2.372 58.901 61.300 -0.044 0.000 1.387 303 I CB 0.595 38.513 38.000 -0.136 0.000 1.404 303 I HN 0.014 nan 8.210 nan 0.000 0.522 304 P HA 0.010 nan 4.420 nan 0.000 0.260 304 P C 0.837 178.176 177.300 0.065 0.000 1.185 304 P CA 0.807 63.931 63.100 0.041 0.000 0.763 304 P CB 0.541 32.232 31.700 -0.015 0.000 0.776 305 G N 2.827 111.664 108.800 0.062 0.000 2.254 305 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.225 305 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.225 305 G C 0.837 175.777 174.900 0.067 0.000 1.003 305 G CA 0.134 45.265 45.100 0.051 0.000 0.622 305 G HN 0.483 nan 8.290 nan 0.000 0.507 306 F N 2.371 122.310 119.950 -0.017 0.000 2.075 306 F HA -0.024 4.502 4.527 -0.002 0.000 0.297 306 F C 2.718 178.506 175.800 -0.020 0.000 1.113 306 F CA 3.229 61.217 58.000 -0.020 0.000 1.218 306 F CB -0.313 38.667 39.000 -0.032 0.000 0.984 306 F HN 0.485 nan 8.300 nan 0.000 0.472 307 V N -1.277 118.688 119.914 0.086 0.000 3.305 307 V HA -0.125 3.994 4.120 -0.002 0.000 0.269 307 V C 1.082 177.120 176.094 -0.092 0.000 1.157 307 V CA 1.893 64.179 62.300 -0.024 0.000 1.157 307 V CB -1.454 30.415 31.823 0.076 0.000 0.772 307 V HN 0.384 nan 8.190 nan 0.000 0.498 308 N N 0.402 119.050 118.700 -0.087 0.000 2.373 308 N HA 0.283 5.022 4.740 -0.002 0.000 0.181 308 N C 0.432 175.876 175.510 -0.111 0.000 1.082 308 N CA 0.045 53.050 53.050 -0.075 0.000 0.885 308 N CB -0.116 38.346 38.487 -0.041 0.000 0.977 308 N HN 0.453 nan 8.380 nan 0.000 0.462 309 L N 0.833 121.944 121.223 -0.186 0.000 2.473 309 L HA 0.026 4.365 4.340 -0.002 0.000 0.268 309 L C 0.863 177.627 176.870 -0.178 0.000 1.215 309 L CA -0.317 54.405 54.840 -0.197 0.000 0.823 309 L CB 0.243 42.123 42.059 -0.298 0.000 1.099 309 L HN 0.259 nan 8.230 nan 0.000 0.483 310 D N 1.180 121.502 120.400 -0.131 0.000 2.648 310 D HA -0.128 4.511 4.640 -0.002 0.000 0.229 310 D C 0.820 177.043 176.300 -0.128 0.000 1.119 310 D CA -0.136 53.802 54.000 -0.104 0.000 0.850 310 D CB 0.942 41.697 40.800 -0.077 0.000 1.169 310 D HN 0.404 nan 8.370 nan 0.000 0.489 311 L N 5.770 126.934 121.223 -0.098 0.000 2.083 311 L HA -0.191 4.148 4.340 -0.002 0.000 0.209 311 L C 1.768 178.594 176.870 -0.074 0.000 1.083 311 L CA 1.603 56.387 54.840 -0.093 0.000 0.752 311 L CB -0.773 41.251 42.059 -0.058 0.000 0.899 311 L HN 0.462 nan 8.230 nan 0.000 0.433 312 N N -0.012 118.656 118.700 -0.054 0.000 2.166 312 N HA -0.178 4.561 4.740 -0.002 0.000 0.186 312 N C 1.349 176.838 175.510 -0.035 0.000 1.019 312 N CA 1.613 54.643 53.050 -0.033 0.000 0.856 312 N CB -0.364 38.110 38.487 -0.023 0.000 0.993 312 N HN 0.441 nan 8.380 nan 0.000 0.426 313 D N 1.254 121.617 120.400 -0.062 0.000 2.178 313 D HA -0.087 4.552 4.640 -0.002 0.000 0.202 313 D C 1.990 178.239 176.300 -0.085 0.000 0.974 313 D CA 0.705 54.667 54.000 -0.064 0.000 0.841 313 D CB -0.177 40.574 40.800 -0.083 0.000 0.953 313 D HN 0.381 nan 8.370 nan 0.000 0.478 314 Q N 0.138 119.830 119.800 -0.179 0.000 2.084 314 Q HA -0.100 4.239 4.340 -0.002 0.000 0.202 314 Q C 2.339 178.381 176.000 0.071 0.000 0.978 314 Q CA 0.875 56.536 55.803 -0.237 0.000 0.844 314 Q CB -0.008 28.502 28.738 -0.379 0.000 0.898 314 Q HN 0.143 nan 8.270 nan 0.000 0.426 315 V N 0.491 120.423 119.914 0.030 0.000 2.287 315 V HA -0.278 3.841 4.120 -0.002 0.000 0.248 315 V C 2.165 178.299 176.094 0.066 0.000 1.053 315 V CA 2.222 64.551 62.300 0.049 0.000 1.027 315 V CB -0.747 31.086 31.823 0.017 0.000 0.646 315 V HN 0.453 nan 8.190 nan 0.000 0.447 316 T N 0.219 114.817 114.554 0.073 0.000 2.821 316 T HA -0.080 4.269 4.350 -0.002 0.000 0.267 316 T C 1.863 176.677 174.700 0.190 0.000 1.046 316 T CA 1.332 63.513 62.100 0.135 0.000 1.139 316 T CB -0.240 68.686 68.868 0.095 0.000 0.871 316 T HN 0.295 nan 8.240 nan 0.000 0.454 317 L N 0.188 121.505 121.223 0.157 0.000 2.093 317 L HA -0.060 4.279 4.340 -0.002 0.000 0.208 317 L C 2.351 179.323 176.870 0.169 0.000 1.085 317 L CA 0.652 55.608 54.840 0.194 0.000 0.755 317 L CB -0.495 41.735 42.059 0.286 0.000 0.904 317 L HN 0.218 nan 8.230 nan 0.000 0.435 318 L N 0.125 121.440 121.223 0.154 0.000 2.005 318 L HA -0.197 4.142 4.340 -0.002 0.000 0.207 318 L C 2.559 179.407 176.870 -0.038 0.000 1.072 318 L CA 1.641 56.509 54.840 0.047 0.000 0.744 318 L CB -1.035 41.053 42.059 0.050 0.000 0.895 318 L HN 0.206 nan 8.230 nan 0.000 0.433 319 K N -1.201 119.167 120.400 -0.054 0.000 2.059 319 K HA -0.257 4.061 4.320 -0.002 0.000 0.212 319 K C 2.141 178.541 176.600 -0.333 0.000 1.050 319 K CA 2.089 58.247 56.287 -0.215 0.000 0.927 319 K CB -0.255 32.098 32.500 -0.245 0.000 0.714 319 K HN 0.281 nan 8.250 nan 0.000 0.447 320 Y N -1.040 119.199 120.300 -0.102 0.000 2.490 320 Y HA 0.104 4.652 4.550 -0.002 0.000 0.285 320 Y C 2.258 178.160 175.900 0.003 0.000 1.117 320 Y CA 0.757 58.793 58.100 -0.107 0.000 1.262 320 Y CB 0.270 38.633 38.460 -0.163 0.000 1.043 320 Y HN 0.206 nan 8.280 nan 0.000 0.553 321 G N -1.232 107.626 108.800 0.097 0.000 2.595 321 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.213 321 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.213 321 G C 1.700 176.571 174.900 -0.048 0.000 1.141 321 G CA 0.490 45.617 45.100 0.045 0.000 0.806 321 G HN 0.194 nan 8.290 nan 0.000 0.530 322 V N 0.729 120.565 119.914 -0.130 0.000 2.282 322 V HA -0.230 3.889 4.120 -0.002 0.000 0.249 322 V C 2.552 178.420 176.094 -0.376 0.000 1.057 322 V CA 1.937 64.073 62.300 -0.273 0.000 1.032 322 V CB -0.492 31.099 31.823 -0.388 0.000 0.645 322 V HN 0.451 nan 8.190 nan 0.000 0.447 323 H N -0.552 118.380 119.070 -0.230 0.000 2.436 323 H HA -0.041 4.514 4.556 -0.002 0.000 0.294 323 H C 2.356 177.458 175.328 -0.377 0.000 1.048 323 H CA 1.399 57.218 56.048 -0.382 0.000 1.353 323 H CB 0.102 29.738 29.762 -0.210 0.000 1.414 323 H HN 0.582 nan 8.280 nan 0.000 0.536 324 E N 0.446 120.634 120.200 -0.021 0.000 2.110 324 E HA -0.122 4.227 4.350 -0.002 0.000 0.193 324 E C 2.172 178.696 176.600 -0.127 0.000 0.988 324 E CA 0.837 57.224 56.400 -0.022 0.000 0.804 324 E CB 0.048 29.750 29.700 0.004 0.000 0.745 324 E HN 0.389 nan 8.360 nan 0.000 0.458 325 I N 0.704 121.173 120.570 -0.168 0.000 2.286 325 I HA -0.230 3.939 4.170 -0.002 0.000 0.245 325 I C 2.233 178.204 176.117 -0.243 0.000 1.104 325 I CA 0.768 61.960 61.300 -0.181 0.000 1.397 325 I CB -0.113 37.797 38.000 -0.149 0.000 1.072 325 I HN 0.089 nan 8.210 nan 0.000 0.417 326 I N -0.079 120.275 120.570 -0.360 0.000 2.151 326 I HA -0.340 3.828 4.170 -0.002 0.000 0.243 326 I C 2.348 178.247 176.117 -0.363 0.000 1.080 326 I CA 1.791 62.834 61.300 -0.429 0.000 1.339 326 I CB -0.450 37.186 38.000 -0.606 0.000 1.039 326 I HN 0.188 nan 8.210 nan 0.000 0.409 327 Y N 0.440 120.656 120.300 -0.140 0.000 2.314 327 Y HA -0.135 4.415 4.550 -0.001 0.000 0.293 327 Y C 2.833 178.660 175.900 -0.122 0.000 1.129 327 Y CA 0.959 58.959 58.100 -0.166 0.000 1.201 327 Y CB -1.521 36.769 38.460 -0.283 0.000 0.999 327 Y HN 0.083 nan 8.280 nan 0.000 0.541 328 T N 0.210 114.745 114.554 -0.033 0.000 2.684 328 T HA -0.242 4.107 4.350 -0.002 0.000 0.267 328 T C 1.924 176.602 174.700 -0.036 0.000 1.036 328 T CA 1.959 64.022 62.100 -0.062 0.000 1.148 328 T CB -0.351 68.514 68.868 -0.005 0.000 0.863 328 T HN 0.297 nan 8.240 nan 0.000 0.436 329 M N -0.002 119.557 119.600 -0.068 0.000 2.388 329 M HA 0.129 4.607 4.480 -0.002 0.000 0.265 329 M C 2.141 178.419 176.300 -0.037 0.000 1.088 329 M CA 0.510 55.762 55.300 -0.079 0.000 1.134 329 M CB -0.270 32.187 32.600 -0.238 0.000 1.384 329 M HN 0.135 nan 8.290 nan 0.000 0.447 330 L N 1.141 122.349 121.223 -0.026 0.000 2.079 330 L HA -0.135 4.204 4.340 -0.002 0.000 0.210 330 L C 2.532 179.418 176.870 0.027 0.000 1.081 330 L CA 2.083 56.925 54.840 0.002 0.000 0.752 330 L CB -0.791 41.287 42.059 0.031 0.000 0.896 330 L HN 0.239 nan 8.230 nan 0.000 0.433 331 A N -1.568 121.294 122.820 0.069 0.000 1.986 331 A HA -0.231 4.088 4.320 -0.002 0.000 0.220 331 A C 2.375 180.020 177.584 0.102 0.000 1.171 331 A CA 2.002 54.091 52.037 0.086 0.000 0.640 331 A CB -0.933 18.124 19.000 0.095 0.000 0.811 331 A HN 0.551 nan 8.150 nan 0.000 0.451 332 S N -0.380 115.381 115.700 0.102 0.000 2.419 332 S HA -0.035 4.433 4.470 -0.002 0.000 0.233 332 S C 1.372 176.030 174.600 0.097 0.000 1.016 332 S CA 1.266 59.529 58.200 0.106 0.000 0.974 332 S CB -0.282 62.974 63.200 0.095 0.000 0.786 332 S HN 0.563 nan 8.310 nan 0.000 0.492 333 L N -0.098 121.175 121.223 0.083 0.000 2.607 333 L HA 0.343 4.682 4.340 -0.002 0.000 0.228 333 L C 0.177 177.128 176.870 0.136 0.000 1.123 333 L CA 0.122 55.023 54.840 0.102 0.000 0.890 333 L CB -0.223 41.880 42.059 0.073 0.000 1.103 333 L HN 0.236 nan 8.230 nan 0.000 0.468 334 M N 0.662 120.334 119.600 0.121 0.000 2.456 334 M HA 0.312 4.791 4.480 -0.002 0.000 0.324 334 M C -0.635 175.800 176.300 0.225 0.000 1.124 334 M CA -0.538 54.858 55.300 0.160 0.000 0.959 334 M CB 2.103 34.714 32.600 0.018 0.000 1.692 334 M HN 0.043 nan 8.290 nan 0.000 0.444 335 N N 0.936 119.832 118.700 0.326 0.000 3.002 335 N HA 0.386 5.125 4.740 -0.002 0.000 0.331 335 N C -0.095 175.603 175.510 0.313 0.000 1.384 335 N CA -1.018 52.194 53.050 0.270 0.000 0.780 335 N CB 0.353 38.983 38.487 0.237 0.000 1.492 335 N HN 0.577 nan 8.380 nan 0.000 0.608 336 K N -1.778 118.750 120.400 0.214 0.000 2.442 336 K HA 0.038 4.356 4.320 -0.002 0.000 0.198 336 K C -0.249 176.416 176.600 0.108 0.000 1.042 336 K CA 1.217 57.605 56.287 0.168 0.000 0.958 336 K CB -0.057 32.501 32.500 0.096 0.000 0.766 336 K HN 0.357 nan 8.250 nan 0.000 0.474 337 D N 0.348 120.861 120.400 0.189 0.000 2.355 337 D HA 0.153 4.792 4.640 -0.002 0.000 0.206 337 D C 0.707 177.091 176.300 0.139 0.000 1.010 337 D CA 0.912 55.014 54.000 0.170 0.000 0.875 337 D CB 1.077 42.040 40.800 0.271 0.000 0.966 337 D HN 0.430 nan 8.370 nan 0.000 0.512 338 G N -0.549 108.390 108.800 0.231 0.000 2.320 338 G HA2 0.360 4.319 3.960 -0.002 0.000 0.296 338 G HA3 0.360 4.319 3.960 -0.002 0.000 0.296 338 G C -2.101 172.764 174.900 -0.058 0.000 1.306 338 G CA -0.382 44.595 45.100 -0.205 0.000 0.836 338 G HN 0.020 nan 8.290 nan 0.000 0.517 339 V N 0.346 120.027 119.914 -0.389 0.000 2.709 339 V HA 0.673 4.792 4.120 -0.002 0.000 0.308 339 V C -0.240 175.808 176.094 -0.076 0.000 1.062 339 V CA -0.912 61.338 62.300 -0.084 0.000 0.901 339 V CB 1.566 33.373 31.823 -0.026 0.000 1.003 339 V HN 0.787 nan 8.190 nan 0.000 0.425 340 L N 7.063 128.386 121.223 0.167 0.000 2.455 340 L HA 0.429 4.768 4.340 -0.002 0.000 0.272 340 L C 0.047 176.999 176.870 0.137 0.000 1.174 340 L CA 0.261 55.240 54.840 0.232 0.000 0.869 340 L CB 0.799 42.995 42.059 0.229 0.000 1.130 340 L HN 0.690 nan 8.230 nan 0.000 0.474 341 I N -0.911 119.748 120.570 0.149 0.000 3.042 341 I HA 0.523 4.692 4.170 -0.002 0.000 0.310 341 I C 0.093 176.286 176.117 0.127 0.000 1.117 341 I CA -0.831 60.542 61.300 0.122 0.000 1.003 341 I CB 2.131 40.202 38.000 0.119 0.000 1.228 341 I HN 0.565 nan 8.210 nan 0.000 0.443 342 S N 2.297 118.063 115.700 0.110 0.000 3.667 342 S HA -0.170 4.299 4.470 -0.002 0.000 0.405 342 S C 0.276 174.935 174.600 0.098 0.000 0.913 342 S CA 1.119 59.379 58.200 0.101 0.000 1.288 342 S CB -1.851 61.405 63.200 0.093 0.000 0.905 342 S HN 1.085 nan 8.310 nan 0.000 0.550 343 E N -1.431 118.825 120.200 0.094 0.000 2.403 343 E HA -0.207 4.142 4.350 -0.002 0.000 0.241 343 E C 0.949 177.601 176.600 0.088 0.000 1.201 343 E CA 0.917 57.366 56.400 0.082 0.000 0.721 343 E CB -2.314 27.429 29.700 0.072 0.000 1.245 343 E HN 1.981 nan 8.360 nan 0.000 0.392 344 G N -0.406 108.458 108.800 0.106 0.000 2.143 344 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.249 344 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.249 344 G C 0.750 175.728 174.900 0.130 0.000 0.981 344 G CA 0.424 45.597 45.100 0.122 0.000 0.665 344 G HN 0.244 nan 8.290 nan 0.000 0.528 345 Q N -0.251 119.627 119.800 0.129 0.000 2.398 345 Q HA 0.276 4.615 4.340 -0.002 0.000 0.204 345 Q C 1.457 177.570 176.000 0.188 0.000 0.932 345 Q CA 1.305 57.190 55.803 0.135 0.000 0.916 345 Q CB 0.522 29.326 28.738 0.109 0.000 1.024 345 Q HN 0.920 nan 8.270 nan 0.000 0.504 346 G N -0.493 108.435 108.800 0.212 0.000 2.605 346 G HA2 0.548 4.506 3.960 -0.002 0.000 0.296 346 G HA3 0.548 4.506 3.960 -0.002 0.000 0.296 346 G C -1.873 173.220 174.900 0.321 0.000 1.304 346 G CA -0.527 44.739 45.100 0.277 0.000 0.941 346 G HN 0.041 nan 8.290 nan 0.000 0.475 347 F N 1.163 121.198 119.950 0.142 0.000 2.539 347 F HA 0.655 5.181 4.527 -0.002 0.000 0.328 347 F C -0.275 175.613 175.800 0.146 0.000 1.148 347 F CA -1.046 57.031 58.000 0.128 0.000 0.940 347 F CB 2.119 41.173 39.000 0.089 0.000 1.194 347 F HN 0.411 nan 8.300 nan 0.000 0.438 348 M N 6.571 126.049 119.600 -0.203 0.000 2.180 348 M HA 0.353 4.832 4.480 -0.002 0.000 0.350 348 M C -0.278 175.907 176.300 -0.192 0.000 1.125 348 M CA -0.483 54.791 55.300 -0.044 0.000 1.031 348 M CB 1.266 33.944 32.600 0.130 0.000 1.623 348 M HN 0.754 nan 8.290 nan 0.000 0.451 349 T N 1.317 115.870 114.554 -0.003 0.000 2.918 349 T HA 0.214 4.563 4.350 -0.002 0.000 0.302 349 T C 0.979 175.665 174.700 -0.023 0.000 1.045 349 T CA -0.476 61.613 62.100 -0.018 0.000 1.114 349 T CB 1.138 70.085 68.868 0.132 0.000 0.965 349 T HN 0.954 nan 8.240 nan 0.000 0.540 350 R N 0.901 121.246 120.500 -0.259 0.000 2.091 350 R HA -0.143 4.196 4.340 -0.002 0.000 0.238 350 R C 1.992 178.144 176.300 -0.246 0.000 1.136 350 R CA 1.561 57.292 56.100 -0.614 0.000 0.959 350 R CB -0.194 29.491 30.300 -1.026 0.000 0.856 350 R HN 0.721 nan 8.270 nan 0.000 0.437 351 E N -0.019 120.123 120.200 -0.096 0.000 2.110 351 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 351 E C 1.583 178.250 176.600 0.110 0.000 0.988 351 E CA 0.882 57.286 56.400 0.007 0.000 0.804 351 E CB -0.380 29.345 29.700 0.042 0.000 0.745 351 E HN 0.309 nan 8.360 nan 0.000 0.458 352 F N 1.297 121.249 119.950 0.002 0.000 2.075 352 F HA -0.124 4.402 4.527 -0.002 0.000 0.297 352 F C 2.095 177.920 175.800 0.043 0.000 1.113 352 F CA 1.105 59.124 58.000 0.032 0.000 1.218 352 F CB -0.581 38.443 39.000 0.040 0.000 0.984 352 F HN -0.069 nan 8.300 nan 0.000 0.472 353 L N 0.233 121.400 121.223 -0.094 0.000 2.042 353 L HA -0.261 4.078 4.340 -0.002 0.000 0.210 353 L C 2.545 179.378 176.870 -0.062 0.000 1.076 353 L CA 1.930 56.696 54.840 -0.122 0.000 0.749 353 L CB -0.820 41.302 42.059 0.105 0.000 0.893 353 L HN 0.115 nan 8.230 nan 0.000 0.432 354 K N 0.117 120.498 120.400 -0.031 0.000 2.209 354 K HA -0.171 4.147 4.320 -0.002 0.000 0.204 354 K C 2.306 178.898 176.600 -0.013 0.000 1.048 354 K CA 1.391 57.672 56.287 -0.010 0.000 0.940 354 K CB 0.004 32.490 32.500 -0.023 0.000 0.729 354 K HN 0.356 nan 8.250 nan 0.000 0.451 355 S N 0.307 115.987 115.700 -0.033 0.000 2.428 355 S HA -0.032 4.437 4.470 -0.002 0.000 0.230 355 S C 0.860 175.437 174.600 -0.039 0.000 1.014 355 S CA -0.012 58.180 58.200 -0.013 0.000 0.957 355 S CB -0.421 62.807 63.200 0.046 0.000 0.784 355 S HN 0.189 nan 8.310 nan 0.000 0.499 356 L N 3.233 124.399 121.223 -0.095 0.000 2.514 356 L HA 0.095 4.434 4.340 -0.002 0.000 0.280 356 L C 0.943 177.831 176.870 0.031 0.000 1.223 356 L CA -0.426 54.373 54.840 -0.068 0.000 0.864 356 L CB 0.201 42.221 42.059 -0.064 0.000 1.118 356 L HN 0.476 nan 8.230 nan 0.000 0.494 357 R N 2.313 122.840 120.500 0.044 0.000 2.566 357 R HA -0.115 4.223 4.340 -0.002 0.000 0.273 357 R C 0.820 177.186 176.300 0.111 0.000 0.981 357 R CA -0.310 55.832 56.100 0.071 0.000 1.091 357 R CB 0.145 30.485 30.300 0.068 0.000 0.924 357 R HN 0.536 nan 8.270 nan 0.000 0.411 358 K N 3.379 123.812 120.400 0.055 0.000 2.200 358 K HA -0.267 4.052 4.320 -0.002 0.000 0.206 358 K C -0.919 175.679 176.600 -0.003 0.000 0.782 358 K CA 2.932 59.228 56.287 0.016 0.000 1.047 358 K CB -1.286 31.210 32.500 -0.007 0.000 0.989 358 K HN 0.738 nan 8.250 nan 0.000 0.595 359 P HA -0.079 nan 4.420 nan 0.000 0.218 359 P C 1.298 178.512 177.300 -0.145 0.000 1.152 359 P CA 1.548 64.532 63.100 -0.193 0.000 0.826 359 P CB -0.092 31.412 31.700 -0.326 0.000 0.790 360 F N 0.725 120.727 119.950 0.086 0.000 2.407 360 F HA 0.093 4.619 4.527 -0.002 0.000 0.299 360 F C 2.637 178.543 175.800 0.176 0.000 1.097 360 F CA 1.402 59.531 58.000 0.215 0.000 1.422 360 F CB -1.303 37.734 39.000 0.062 0.000 1.067 360 F HN -0.035 nan 8.300 nan 0.000 0.539 361 G N -0.452 108.472 108.800 0.208 0.000 2.408 361 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.217 361 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.217 361 G C 1.239 176.194 174.900 0.091 0.000 1.150 361 G CA 0.878 46.045 45.100 0.111 0.000 0.776 361 G HN 0.209 nan 8.290 nan 0.000 0.542 362 D N -0.200 120.207 120.400 0.012 0.000 2.363 362 D HA 0.027 4.666 4.640 -0.002 0.000 0.220 362 D C 1.668 177.896 176.300 -0.120 0.000 0.994 362 D CA 0.117 54.061 54.000 -0.093 0.000 0.890 362 D CB -0.076 40.592 40.800 -0.220 0.000 0.906 362 D HN 0.308 nan 8.370 nan 0.000 0.530 363 F N 0.603 120.580 119.950 0.045 0.000 2.187 363 F HA 0.022 4.548 4.527 -0.002 0.000 0.295 363 F C 2.418 178.293 175.800 0.126 0.000 1.091 363 F CA 0.918 58.978 58.000 0.100 0.000 1.308 363 F CB -0.071 39.053 39.000 0.206 0.000 1.030 363 F HN -0.096 nan 8.300 nan 0.000 0.487 364 M N -1.403 118.400 119.600 0.339 0.000 2.466 364 M HA 0.029 4.508 4.480 -0.002 0.000 0.265 364 M C 1.873 178.371 176.300 0.329 0.000 1.122 364 M CA 0.839 56.318 55.300 0.298 0.000 1.157 364 M CB -0.668 32.147 32.600 0.358 0.000 1.352 364 M HN -0.030 nan 8.290 nan 0.000 0.464 365 E N 1.962 122.337 120.200 0.291 0.000 2.097 365 E HA -0.137 4.212 4.350 -0.002 0.000 0.196 365 E C -0.867 175.865 176.600 0.219 0.000 1.000 365 E CA 1.947 58.515 56.400 0.280 0.000 0.804 365 E CB -1.343 28.434 29.700 0.129 0.000 0.740 365 E HN 0.243 nan 8.360 nan 0.000 0.454 366 P HA -0.103 nan 4.420 nan 0.000 0.220 366 P C 0.669 178.007 177.300 0.064 0.000 1.148 366 P CA 1.463 64.597 63.100 0.056 0.000 0.803 366 P CB 0.099 31.782 31.700 -0.029 0.000 0.782 367 K N -1.409 119.011 120.400 0.034 0.000 2.103 367 K HA -0.016 4.303 4.320 -0.002 0.000 0.204 367 K C 1.703 178.333 176.600 0.049 0.000 1.052 367 K CA 1.267 57.539 56.287 -0.025 0.000 0.945 367 K CB -1.186 31.234 32.500 -0.133 0.000 0.722 367 K HN 0.100 nan 8.250 nan 0.000 0.443 368 F N 1.547 121.562 119.950 0.108 0.000 2.134 368 F HA -0.132 4.394 4.527 -0.002 0.000 0.299 368 F C 1.994 177.850 175.800 0.095 0.000 1.097 368 F CA 1.371 59.429 58.000 0.097 0.000 1.264 368 F CB -0.274 38.768 39.000 0.070 0.000 1.001 368 F HN 0.118 nan 8.300 nan 0.000 0.479 369 E N -0.567 119.802 120.200 0.281 0.000 2.085 369 E HA -0.257 4.092 4.350 -0.002 0.000 0.194 369 E C 2.047 178.754 176.600 0.178 0.000 0.994 369 E CA 1.552 58.065 56.400 0.188 0.000 0.801 369 E CB -0.471 29.316 29.700 0.145 0.000 0.743 369 E HN 0.419 nan 8.360 nan 0.000 0.453 370 F N 1.543 121.529 119.950 0.059 0.000 2.102 370 F HA -0.167 4.359 4.527 -0.002 0.000 0.298 370 F C 2.208 178.069 175.800 0.101 0.000 1.105 370 F CA 1.516 59.548 58.000 0.053 0.000 1.239 370 F CB -0.449 38.545 39.000 -0.009 0.000 0.991 370 F HN -0.051 nan 8.300 nan 0.000 0.474 371 A N 0.031 122.832 122.820 -0.031 0.000 1.908 371 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 371 A C 2.305 179.862 177.584 -0.045 0.000 1.181 371 A CA 2.066 54.049 52.037 -0.090 0.000 0.627 371 A CB -1.430 17.597 19.000 0.046 0.000 0.818 371 A HN 0.319 nan 8.150 nan 0.000 0.445 372 V N -0.039 119.891 119.914 0.027 0.000 2.358 372 V HA -0.236 3.883 4.120 -0.002 0.000 0.246 372 V C 2.456 178.533 176.094 -0.028 0.000 1.047 372 V CA 2.261 64.582 62.300 0.034 0.000 1.035 372 V CB -0.577 31.290 31.823 0.074 0.000 0.658 372 V HN 0.527 nan 8.190 nan 0.000 0.452 373 K N -0.951 119.414 120.400 -0.058 0.000 2.057 373 K HA -0.133 4.186 4.320 -0.002 0.000 0.206 373 K C 2.112 178.619 176.600 -0.155 0.000 1.050 373 K CA 1.532 57.767 56.287 -0.086 0.000 0.935 373 K CB -0.291 32.179 32.500 -0.050 0.000 0.715 373 K HN 0.409 nan 8.250 nan 0.000 0.439 374 F N 2.801 122.480 119.950 -0.451 0.000 2.134 374 F HA -0.192 4.334 4.527 -0.002 0.000 0.299 374 F C 1.753 177.378 175.800 -0.291 0.000 1.097 374 F CA 1.435 59.139 58.000 -0.494 0.000 1.264 374 F CB -0.143 38.305 39.000 -0.920 0.000 1.001 374 F HN 0.031 nan 8.300 nan 0.000 0.479 375 N N 0.524 119.166 118.700 -0.098 0.000 2.364 375 N HA -0.098 4.640 4.740 -0.002 0.000 0.183 375 N C 1.809 177.231 175.510 -0.146 0.000 1.022 375 N CA 1.055 54.051 53.050 -0.090 0.000 0.883 375 N CB -0.594 37.898 38.487 0.008 0.000 0.965 375 N HN 0.391 nan 8.380 nan 0.000 0.438 376 A N 0.447 123.175 122.820 -0.154 0.000 2.121 376 A HA 0.015 4.334 4.320 -0.002 0.000 0.218 376 A C 2.079 179.544 177.584 -0.199 0.000 1.154 376 A CA 0.528 52.482 52.037 -0.139 0.000 0.679 376 A CB -0.454 18.482 19.000 -0.108 0.000 0.795 376 A HN 0.232 nan 8.150 nan 0.000 0.458 377 L N -1.110 119.923 121.223 -0.317 0.000 2.376 377 L HA -0.046 4.293 4.340 -0.002 0.000 0.219 377 L C 0.519 177.162 176.870 -0.379 0.000 1.133 377 L CA 0.491 55.094 54.840 -0.394 0.000 0.816 377 L CB -0.478 41.221 42.059 -0.601 0.000 0.933 377 L HN 0.400 nan 8.230 nan 0.000 0.449 378 E N 0.933 120.962 120.200 -0.285 0.000 2.389 378 E HA -0.212 4.137 4.350 -0.002 0.000 0.243 378 E C -0.154 176.333 176.600 -0.188 0.000 1.154 378 E CA 0.341 56.632 56.400 -0.181 0.000 0.723 378 E CB -1.411 28.228 29.700 -0.101 0.000 1.261 378 E HN 0.455 nan 8.360 nan 0.000 0.390 379 L N 0.824 121.881 121.223 -0.276 0.000 2.452 379 L HA 0.128 4.466 4.340 -0.002 0.000 0.267 379 L C 1.055 177.899 176.870 -0.044 0.000 1.188 379 L CA 0.092 54.815 54.840 -0.195 0.000 0.821 379 L CB 0.267 42.164 42.059 -0.270 0.000 1.102 379 L HN 0.103 nan 8.230 nan 0.000 0.470 380 D N -1.156 119.244 120.400 -0.000 0.000 2.592 380 D HA 0.143 4.781 4.640 -0.002 0.000 0.259 380 D C 0.266 176.509 176.300 -0.094 0.000 1.144 380 D CA -0.658 53.325 54.000 -0.028 0.000 1.080 380 D CB 0.614 41.388 40.800 -0.044 0.000 1.225 380 D HN 0.344 nan 8.370 nan 0.000 0.619 381 D N -0.544 119.795 120.400 -0.101 0.000 2.123 381 D HA -0.186 4.453 4.640 -0.002 0.000 0.196 381 D C 1.958 177.944 176.300 -0.523 0.000 0.992 381 D CA 2.157 56.029 54.000 -0.214 0.000 0.833 381 D CB -0.207 40.679 40.800 0.143 0.000 0.954 381 D HN 0.499 nan 8.370 nan 0.000 0.455 382 S N 0.937 116.224 115.700 -0.688 0.000 2.382 382 S HA -0.161 4.308 4.470 -0.002 0.000 0.228 382 S C 1.529 175.932 174.600 -0.329 0.000 1.027 382 S CA 1.057 58.769 58.200 -0.813 0.000 0.991 382 S CB -0.107 62.514 63.200 -0.964 0.000 0.823 382 S HN 0.058 nan 8.310 nan 0.000 0.469 383 D N 2.083 122.364 120.400 -0.199 0.000 2.097 383 D HA 0.000 4.639 4.640 -0.002 0.000 0.197 383 D C 2.076 178.377 176.300 0.002 0.000 0.984 383 D CA 1.148 55.120 54.000 -0.047 0.000 0.826 383 D CB -0.511 40.291 40.800 0.004 0.000 0.973 383 D HN 0.389 nan 8.370 nan 0.000 0.460 384 L N 0.928 122.119 121.223 -0.053 0.000 2.083 384 L HA -0.138 4.201 4.340 -0.002 0.000 0.209 384 L C 2.595 179.476 176.870 0.019 0.000 1.083 384 L CA 0.939 55.818 54.840 0.065 0.000 0.752 384 L CB -0.436 41.655 42.059 0.055 0.000 0.899 384 L HN -0.032 nan 8.230 nan 0.000 0.433 385 A N 0.507 123.176 122.820 -0.252 0.000 1.908 385 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 385 A C 2.177 179.903 177.584 0.237 0.000 1.181 385 A CA 1.818 53.820 52.037 -0.058 0.000 0.627 385 A CB -0.627 18.347 19.000 -0.043 0.000 0.818 385 A HN 0.425 nan 8.150 nan 0.000 0.445 386 I N -2.523 118.160 120.570 0.189 0.000 2.480 386 I HA -0.080 4.089 4.170 -0.002 0.000 0.251 386 I C 2.280 178.566 176.117 0.281 0.000 1.124 386 I CA 0.866 62.307 61.300 0.235 0.000 1.444 386 I CB -0.374 37.739 38.000 0.188 0.000 1.098 386 I HN 0.351 nan 8.210 nan 0.000 0.428 387 F N 2.173 122.206 119.950 0.139 0.000 2.126 387 F HA -0.236 4.290 4.527 -0.002 0.000 0.299 387 F C 2.303 178.198 175.800 0.158 0.000 1.096 387 F CA 1.580 59.672 58.000 0.153 0.000 1.255 387 F CB -0.149 38.951 39.000 0.165 0.000 0.997 387 F HN -0.099 nan 8.300 nan 0.000 0.479 388 I N 0.544 121.171 120.570 0.095 0.000 2.315 388 I HA -0.219 3.949 4.170 -0.002 0.000 0.248 388 I C 2.707 178.877 176.117 0.088 0.000 1.117 388 I CA 1.342 62.644 61.300 0.002 0.000 1.404 388 I CB -2.107 35.945 38.000 0.087 0.000 1.071 388 I HN 0.236 nan 8.210 nan 0.000 0.419 389 A N 0.594 123.549 122.820 0.226 0.000 1.902 389 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 389 A C 2.548 180.176 177.584 0.075 0.000 1.181 389 A CA 1.640 53.778 52.037 0.168 0.000 0.623 389 A CB -0.962 18.151 19.000 0.188 0.000 0.818 389 A HN 0.218 nan 8.150 nan 0.000 0.443 390 V N 0.441 120.391 119.914 0.061 0.000 2.282 390 V HA -0.342 3.777 4.120 -0.002 0.000 0.249 390 V C 2.443 178.516 176.094 -0.035 0.000 1.057 390 V CA 2.315 64.636 62.300 0.035 0.000 1.032 390 V CB -0.742 31.126 31.823 0.075 0.000 0.645 390 V HN 0.594 nan 8.190 nan 0.000 0.447 391 I N -0.564 119.910 120.570 -0.159 0.000 2.163 391 I HA -0.287 3.882 4.170 -0.002 0.000 0.243 391 I C 2.290 178.384 176.117 -0.038 0.000 1.085 391 I CA 1.933 63.139 61.300 -0.156 0.000 1.347 391 I CB -0.354 37.481 38.000 -0.275 0.000 1.044 391 I HN 0.256 nan 8.210 nan 0.000 0.408 392 I N 0.186 120.748 120.570 -0.012 0.000 2.226 392 I HA -0.238 3.930 4.170 -0.002 0.000 0.245 392 I C 1.125 177.295 176.117 0.088 0.000 1.100 392 I CA 0.896 62.213 61.300 0.029 0.000 1.374 392 I CB -0.133 37.854 38.000 -0.020 0.000 1.057 392 I HN 0.149 nan 8.210 nan 0.000 0.413 393 L N 1.920 123.195 121.223 0.086 0.000 2.727 393 L HA 0.172 4.511 4.340 -0.002 0.000 0.237 393 L C -0.033 176.881 176.870 0.074 0.000 1.370 393 L CA 0.579 55.485 54.840 0.110 0.000 1.248 393 L CB -1.072 41.054 42.059 0.112 0.000 1.556 393 L HN 0.070 nan 8.230 nan 0.000 0.420 394 S N 0.016 115.754 115.700 0.064 0.000 2.422 394 S HA 0.355 4.824 4.470 -0.002 0.000 0.308 394 S C 1.336 175.954 174.600 0.029 0.000 1.097 394 S CA -0.454 57.771 58.200 0.043 0.000 1.099 394 S CB 1.701 64.925 63.200 0.039 0.000 0.976 394 S HN 0.614 nan 8.310 nan 0.000 0.471 395 G N 1.678 110.492 108.800 0.023 0.000 2.776 395 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.209 395 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.209 395 G C 0.739 175.633 174.900 -0.010 0.000 1.145 395 G CA 0.178 45.282 45.100 0.008 0.000 0.791 395 G HN 0.768 nan 8.290 nan 0.000 0.530 396 D N -0.385 120.007 120.400 -0.013 0.000 2.363 396 D HA 0.046 4.685 4.640 -0.002 0.000 0.214 396 D C 0.646 176.897 176.300 -0.081 0.000 1.093 396 D CA -0.497 53.485 54.000 -0.029 0.000 0.837 396 D CB 0.067 40.864 40.800 -0.005 0.000 0.948 396 D HN -0.122 nan 8.370 nan 0.000 0.507 397 R N 1.772 122.200 120.500 -0.119 0.000 2.570 397 R HA 0.255 4.594 4.340 -0.002 0.000 0.277 397 R C -2.259 173.841 176.300 -0.334 0.000 1.039 397 R CA -1.985 53.934 56.100 -0.302 0.000 1.065 397 R CB -0.856 29.295 30.300 -0.249 0.000 0.964 397 R HN 0.128 nan 8.270 nan 0.000 0.428 398 P HA 0.037 nan 4.420 nan 0.000 0.265 398 P C 0.623 177.803 177.300 -0.200 0.000 1.193 398 P CA 0.744 63.655 63.100 -0.316 0.000 0.765 398 P CB 0.506 32.002 31.700 -0.340 0.000 0.823 399 G N 1.902 110.646 108.800 -0.093 0.000 2.159 399 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.256 399 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.256 399 G C -0.005 174.876 174.900 -0.032 0.000 0.977 399 G CA -0.467 44.610 45.100 -0.039 0.000 0.652 399 G HN 0.466 nan 8.290 nan 0.000 0.531 400 L N 0.417 121.610 121.223 -0.049 0.000 2.455 400 L HA 0.285 4.624 4.340 -0.002 0.000 0.272 400 L C 2.034 178.887 176.870 -0.028 0.000 1.174 400 L CA -0.374 54.444 54.840 -0.036 0.000 0.869 400 L CB 0.735 42.769 42.059 -0.041 0.000 1.130 400 L HN 0.141 nan 8.230 nan 0.000 0.474 401 L N 2.631 123.838 121.223 -0.026 0.000 2.202 401 L HA 0.061 4.400 4.340 -0.002 0.000 0.205 401 L C 0.888 177.744 176.870 -0.023 0.000 1.083 401 L CA 0.808 55.635 54.840 -0.023 0.000 0.790 401 L CB -0.058 41.987 42.059 -0.024 0.000 0.942 401 L HN 0.645 nan 8.230 nan 0.000 0.452 402 N N -0.493 118.190 118.700 -0.028 0.000 2.696 402 N HA 0.210 4.948 4.740 -0.002 0.000 0.246 402 N C 0.556 176.053 175.510 -0.022 0.000 1.057 402 N CA -0.296 52.739 53.050 -0.025 0.000 0.867 402 N CB 1.531 39.999 38.487 -0.031 0.000 1.141 402 N HN -0.157 nan 8.380 nan 0.000 0.517 403 V N 3.002 122.906 119.914 -0.016 0.000 2.323 403 V HA -0.178 3.941 4.120 -0.002 0.000 0.244 403 V C 2.364 178.456 176.094 -0.003 0.000 1.041 403 V CA 1.508 63.802 62.300 -0.010 0.000 1.025 403 V CB -0.298 31.520 31.823 -0.009 0.000 0.656 403 V HN 0.587 nan 8.190 nan 0.000 0.451 404 K N 0.597 120.996 120.400 -0.002 0.000 2.044 404 K HA -0.181 4.138 4.320 -0.002 0.000 0.210 404 K C -0.263 176.340 176.600 0.005 0.000 1.049 404 K CA 2.049 58.338 56.287 0.003 0.000 0.927 404 K CB -1.194 31.307 32.500 0.002 0.000 0.713 404 K HN 0.391 nan 8.250 nan 0.000 0.443 405 P HA -0.149 nan 4.420 nan 0.000 0.216 405 P C 1.024 178.328 177.300 0.006 0.000 1.150 405 P CA 1.329 64.427 63.100 -0.003 0.000 0.837 405 P CB -0.006 31.683 31.700 -0.018 0.000 0.786 406 I N -0.264 120.309 120.570 0.006 0.000 2.142 406 I HA -0.241 3.928 4.170 -0.002 0.000 0.240 406 I C 2.312 178.452 176.117 0.038 0.000 1.078 406 I CA 1.612 62.927 61.300 0.025 0.000 1.343 406 I CB -0.763 37.249 38.000 0.021 0.000 1.046 406 I HN -0.023 nan 8.210 nan 0.000 0.405 407 E N 0.741 120.958 120.200 0.029 0.000 2.118 407 E HA -0.242 4.107 4.350 -0.002 0.000 0.195 407 E C 1.718 178.342 176.600 0.040 0.000 0.992 407 E CA 1.420 57.841 56.400 0.035 0.000 0.804 407 E CB -0.122 29.595 29.700 0.028 0.000 0.741 407 E HN 0.462 nan 8.360 nan 0.000 0.458 408 D N 0.566 120.985 120.400 0.032 0.000 2.117 408 D HA -0.124 4.515 4.640 -0.002 0.000 0.197 408 D C 1.958 178.284 176.300 0.042 0.000 0.987 408 D CA 0.852 54.872 54.000 0.033 0.000 0.829 408 D CB -0.158 40.656 40.800 0.023 0.000 0.961 408 D HN 0.185 nan 8.370 nan 0.000 0.460 409 I N 0.569 121.166 120.570 0.046 0.000 2.202 409 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 409 I C 2.586 178.747 176.117 0.072 0.000 1.091 409 I CA 0.963 62.298 61.300 0.059 0.000 1.368 409 I CB -0.242 37.800 38.000 0.069 0.000 1.058 409 I HN -0.007 nan 8.210 nan 0.000 0.410 410 Q N 0.710 120.554 119.800 0.074 0.000 2.135 410 Q HA -0.315 4.024 4.340 -0.002 0.000 0.204 410 Q C 1.781 177.837 176.000 0.093 0.000 0.981 410 Q CA 2.373 58.227 55.803 0.084 0.000 0.856 410 Q CB -0.114 28.670 28.738 0.076 0.000 0.902 410 Q HN 0.501 nan 8.270 nan 0.000 0.425 411 D N -0.101 120.347 120.400 0.080 0.000 2.116 411 D HA -0.220 4.419 4.640 -0.002 0.000 0.193 411 D C 1.679 178.028 176.300 0.081 0.000 0.998 411 D CA 1.703 55.752 54.000 0.082 0.000 0.836 411 D CB -0.234 40.603 40.800 0.061 0.000 0.951 411 D HN 0.216 nan 8.370 nan 0.000 0.449 412 N N -0.727 118.014 118.700 0.069 0.000 2.188 412 N HA -0.066 4.673 4.740 -0.002 0.000 0.184 412 N C 1.829 177.386 175.510 0.079 0.000 1.018 412 N CA 0.881 53.969 53.050 0.062 0.000 0.858 412 N CB -0.189 38.329 38.487 0.051 0.000 0.989 412 N HN 0.272 nan 8.380 nan 0.000 0.426 413 L N -0.080 121.202 121.223 0.098 0.000 2.083 413 L HA -0.109 4.230 4.340 -0.002 0.000 0.209 413 L C 2.171 179.133 176.870 0.153 0.000 1.083 413 L CA 0.730 55.644 54.840 0.122 0.000 0.752 413 L CB -0.404 41.732 42.059 0.128 0.000 0.899 413 L HN 0.229 nan 8.230 nan 0.000 0.433 414 L N -0.815 120.512 121.223 0.173 0.000 2.083 414 L HA -0.237 4.102 4.340 -0.002 0.000 0.209 414 L C 2.728 179.689 176.870 0.150 0.000 1.083 414 L CA 1.257 56.256 54.840 0.264 0.000 0.752 414 L CB -0.448 41.791 42.059 0.300 0.000 0.899 414 L HN 0.338 nan 8.230 nan 0.000 0.433 415 Q N -0.401 119.441 119.800 0.070 0.000 2.050 415 Q HA -0.211 4.128 4.340 -0.002 0.000 0.202 415 Q C 2.448 178.428 176.000 -0.034 0.000 0.980 415 Q CA 1.678 57.471 55.803 -0.017 0.000 0.840 415 Q CB -0.300 28.441 28.738 0.005 0.000 0.898 415 Q HN 0.575 nan 8.270 nan 0.000 0.424 416 A N 0.833 123.669 122.820 0.026 0.000 1.930 416 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 416 A C 2.046 179.653 177.584 0.038 0.000 1.175 416 A CA 1.115 53.173 52.037 0.034 0.000 0.627 416 A CB -0.567 18.475 19.000 0.070 0.000 0.815 416 A HN 0.341 nan 8.150 nan 0.000 0.443 417 L N 0.211 121.488 121.223 0.090 0.000 2.017 417 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 417 L C 2.267 179.154 176.870 0.029 0.000 1.073 417 L CA 2.741 57.668 54.840 0.146 0.000 0.745 417 L CB -0.750 41.505 42.059 0.326 0.000 0.894 417 L HN 0.610 nan 8.230 nan 0.000 0.432 418 E N -0.813 119.245 120.200 -0.237 0.000 2.058 418 E HA -0.287 4.062 4.350 -0.002 0.000 0.194 418 E C 2.201 178.648 176.600 -0.255 0.000 0.997 418 E CA 1.713 57.750 56.400 -0.606 0.000 0.801 418 E CB -0.285 28.789 29.700 -1.043 0.000 0.746 418 E HN 0.434 nan 8.360 nan 0.000 0.450 419 L N 1.254 122.380 121.223 -0.161 0.000 2.046 419 L HA -0.195 4.143 4.340 -0.002 0.000 0.208 419 L C 2.504 179.344 176.870 -0.050 0.000 1.077 419 L CA 2.169 56.955 54.840 -0.090 0.000 0.747 419 L CB -0.773 41.250 42.059 -0.061 0.000 0.896 419 L HN 0.200 nan 8.230 nan 0.000 0.432 420 Q N -0.522 119.263 119.800 -0.025 0.000 2.135 420 Q HA -0.191 4.148 4.340 -0.002 0.000 0.204 420 Q C 2.036 178.043 176.000 0.011 0.000 0.981 420 Q CA 2.129 57.927 55.803 -0.008 0.000 0.856 420 Q CB -0.452 28.294 28.738 0.014 0.000 0.902 420 Q HN 0.618 nan 8.270 nan 0.000 0.425 421 L N -0.322 120.930 121.223 0.048 0.000 2.109 421 L HA -0.090 4.249 4.340 -0.002 0.000 0.207 421 L C 2.386 179.309 176.870 0.089 0.000 1.086 421 L CA 1.286 56.206 54.840 0.132 0.000 0.760 421 L CB -0.341 41.793 42.059 0.124 0.000 0.910 421 L HN 0.171 nan 8.230 nan 0.000 0.437 422 K N 0.200 120.607 120.400 0.012 0.000 2.097 422 K HA -0.103 4.215 4.320 -0.002 0.000 0.205 422 K C 2.061 178.651 176.600 -0.018 0.000 1.050 422 K CA 1.096 57.380 56.287 -0.005 0.000 0.938 422 K CB -0.056 32.422 32.500 -0.038 0.000 0.718 422 K HN 0.243 nan 8.250 nan 0.000 0.442 423 L N 0.369 121.570 121.223 -0.036 0.000 2.095 423 L HA -0.091 4.248 4.340 -0.002 0.000 0.204 423 L C 2.118 178.924 176.870 -0.105 0.000 1.080 423 L CA 0.759 55.564 54.840 -0.058 0.000 0.759 423 L CB -0.308 41.718 42.059 -0.055 0.000 0.914 423 L HN 0.149 nan 8.230 nan 0.000 0.439 424 N N -0.982 117.624 118.700 -0.158 0.000 2.376 424 N HA -0.085 4.653 4.740 -0.002 0.000 0.177 424 N C 0.403 175.554 175.510 -0.597 0.000 1.024 424 N CA 0.844 53.667 53.050 -0.379 0.000 0.893 424 N CB 0.319 38.538 38.487 -0.446 0.000 0.980 424 N HN 0.292 nan 8.380 nan 0.000 0.439 425 H N -0.838 118.201 119.070 -0.052 0.000 2.379 425 H HA 0.242 4.797 4.556 -0.002 0.000 0.229 425 H C -1.841 173.464 175.328 -0.039 0.000 1.423 425 H CA -1.221 54.797 56.048 -0.050 0.000 1.375 425 H CB 1.379 31.105 29.762 -0.060 0.000 1.592 425 H HN 0.258 nan 8.280 nan 0.000 0.507 426 P HA -0.115 nan 4.420 nan 0.000 0.220 426 P C 0.993 178.303 177.300 0.018 0.000 1.148 426 P CA 1.018 64.125 63.100 0.012 0.000 0.803 426 P CB 0.618 32.311 31.700 -0.011 0.000 0.782 427 E N -0.594 119.620 120.200 0.023 0.000 2.479 427 E HA 0.068 4.417 4.350 -0.002 0.000 0.193 427 E C 0.293 176.901 176.600 0.013 0.000 1.049 427 E CA -0.088 56.320 56.400 0.013 0.000 0.870 427 E CB 0.143 29.848 29.700 0.007 0.000 0.944 427 E HN 0.012 nan 8.360 nan 0.000 0.492 428 S N 0.963 116.678 115.700 0.025 0.000 2.473 428 S HA 0.120 4.589 4.470 -0.002 0.000 0.312 428 S C -0.193 174.405 174.600 -0.005 0.000 1.087 428 S CA -0.318 57.880 58.200 -0.003 0.000 1.077 428 S CB 0.557 63.739 63.200 -0.030 0.000 1.065 428 S HN 0.038 nan 8.310 nan 0.000 0.510 429 S N 3.786 119.482 115.700 -0.008 0.000 2.544 429 S HA 0.053 4.522 4.470 -0.002 0.000 0.290 429 S C 0.550 175.151 174.600 0.002 0.000 1.276 429 S CA 0.244 58.444 58.200 0.000 0.000 1.075 429 S CB -0.020 63.179 63.200 -0.003 0.000 0.849 429 S HN 0.813 nan 8.310 nan 0.000 0.494 430 Q N 1.505 121.319 119.800 0.025 0.000 2.461 430 Q HA -0.215 4.123 4.340 -0.002 0.000 0.273 430 Q C 0.558 176.575 176.000 0.027 0.000 1.163 430 Q CA 0.692 56.520 55.803 0.042 0.000 0.929 430 Q CB -2.052 26.701 28.738 0.025 0.000 1.334 430 Q HN 0.788 nan 8.270 nan 0.000 0.499 431 L N -0.821 120.413 121.223 0.018 0.000 2.046 431 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 431 L C 1.843 178.721 176.870 0.013 0.000 1.077 431 L CA 2.255 57.072 54.840 -0.038 0.000 0.747 431 L CB -0.547 41.459 42.059 -0.089 0.000 0.896 431 L HN 0.354 nan 8.230 nan 0.000 0.432 432 F N 0.681 120.597 119.950 -0.058 0.000 2.065 432 F HA -0.274 4.251 4.527 -0.002 0.000 0.298 432 F C 2.313 178.108 175.800 -0.009 0.000 1.112 432 F CA 1.922 59.907 58.000 -0.025 0.000 1.212 432 F CB -0.911 38.093 39.000 0.005 0.000 0.975 432 F HN 0.163 nan 8.300 nan 0.000 0.476 433 A N 0.010 122.795 122.820 -0.058 0.000 1.933 433 A HA -0.185 4.133 4.320 -0.002 0.000 0.218 433 A C 2.268 179.777 177.584 -0.125 0.000 1.175 433 A CA 1.766 53.711 52.037 -0.154 0.000 0.628 433 A CB -0.675 18.308 19.000 -0.028 0.000 0.814 433 A HN 0.489 nan 8.150 nan 0.000 0.444 434 K N -0.973 119.374 120.400 -0.089 0.000 2.057 434 K HA -0.088 4.231 4.320 -0.002 0.000 0.206 434 K C 1.890 178.422 176.600 -0.112 0.000 1.050 434 K CA 1.256 57.489 56.287 -0.089 0.000 0.935 434 K CB -0.325 32.113 32.500 -0.104 0.000 0.715 434 K HN 0.377 nan 8.250 nan 0.000 0.439 435 L N 1.505 122.625 121.223 -0.171 0.000 2.046 435 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 435 L C 1.854 178.689 176.870 -0.057 0.000 1.077 435 L CA 1.537 56.242 54.840 -0.225 0.000 0.747 435 L CB -0.360 41.501 42.059 -0.330 0.000 0.896 435 L HN 0.124 nan 8.230 nan 0.000 0.432 436 L N -1.164 120.002 121.223 -0.096 0.000 2.131 436 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 436 L C 2.530 179.429 176.870 0.049 0.000 1.092 436 L CA 1.057 55.889 54.840 -0.014 0.000 0.759 436 L CB -0.627 41.302 42.059 -0.215 0.000 0.903 436 L HN 0.395 nan 8.230 nan 0.000 0.435 437 Q N -0.098 119.710 119.800 0.014 0.000 2.226 437 Q HA -0.160 4.179 4.340 -0.002 0.000 0.204 437 Q C 1.985 178.060 176.000 0.125 0.000 0.975 437 Q CA 0.876 56.709 55.803 0.050 0.000 0.866 437 Q CB 0.002 28.754 28.738 0.023 0.000 0.915 437 Q HN 0.331 nan 8.270 nan 0.000 0.440 438 K N 0.394 120.909 120.400 0.191 0.000 2.283 438 K HA -0.056 4.263 4.320 -0.002 0.000 0.202 438 K C 1.712 178.527 176.600 0.359 0.000 1.048 438 K CA 0.865 57.366 56.287 0.356 0.000 0.948 438 K CB -0.105 32.710 32.500 0.525 0.000 0.742 438 K HN 0.315 nan 8.250 nan 0.000 0.458 439 M N 0.534 120.317 119.600 0.306 0.000 2.279 439 M HA -0.146 4.333 4.480 -0.002 0.000 0.264 439 M C 2.144 178.509 176.300 0.108 0.000 1.062 439 M CA 1.778 57.204 55.300 0.211 0.000 1.099 439 M CB -0.332 32.373 32.600 0.175 0.000 1.394 439 M HN 0.218 nan 8.290 nan 0.000 0.426 440 T N -2.563 112.051 114.554 0.099 0.000 3.014 440 T HA -0.065 4.283 4.350 -0.002 0.000 0.263 440 T C 1.108 175.834 174.700 0.043 0.000 1.078 440 T CA 1.388 63.520 62.100 0.054 0.000 1.135 440 T CB -0.255 68.639 68.868 0.045 0.000 0.895 440 T HN 0.247 nan 8.240 nan 0.000 0.480 441 D N 1.257 121.714 120.400 0.096 0.000 2.144 441 D HA 0.066 4.705 4.640 -0.002 0.000 0.200 441 D C 2.014 178.255 176.300 -0.099 0.000 0.978 441 D CA 0.761 54.812 54.000 0.085 0.000 0.833 441 D CB -0.300 40.691 40.800 0.317 0.000 0.961 441 D HN 0.364 nan 8.370 nan 0.000 0.470 442 L N -0.139 121.006 121.223 -0.131 0.000 2.044 442 L HA -0.067 4.272 4.340 -0.002 0.000 0.205 442 L C 2.422 179.213 176.870 -0.131 0.000 1.075 442 L CA 0.735 55.421 54.840 -0.256 0.000 0.747 442 L CB -0.145 41.824 42.059 -0.149 0.000 0.903 442 L HN -0.088 nan 8.230 nan 0.000 0.435 443 R N -0.203 120.258 120.500 -0.066 0.000 2.120 443 R HA -0.154 4.185 4.340 -0.002 0.000 0.234 443 R C 2.326 178.549 176.300 -0.128 0.000 1.123 443 R CA 1.310 57.363 56.100 -0.078 0.000 0.975 443 R CB -0.230 30.043 30.300 -0.045 0.000 0.866 443 R HN 0.314 nan 8.270 nan 0.000 0.446 444 Q N -0.303 119.433 119.800 -0.105 0.000 2.123 444 Q HA -0.078 4.261 4.340 -0.002 0.000 0.199 444 Q C 1.927 177.849 176.000 -0.130 0.000 0.966 444 Q CA 0.980 56.720 55.803 -0.105 0.000 0.845 444 Q CB 0.007 28.704 28.738 -0.067 0.000 0.907 444 Q HN 0.339 nan 8.270 nan 0.000 0.439 445 I N 0.233 120.694 120.570 -0.180 0.000 2.179 445 I HA -0.220 3.949 4.170 -0.002 0.000 0.242 445 I C 2.410 178.412 176.117 -0.191 0.000 1.088 445 I CA 1.002 62.143 61.300 -0.265 0.000 1.357 445 I CB -1.107 36.606 38.000 -0.478 0.000 1.051 445 I HN -0.007 nan 8.210 nan 0.000 0.409 446 V N 1.050 120.912 119.914 -0.087 0.000 2.358 446 V HA -0.244 3.875 4.120 -0.002 0.000 0.246 446 V C 2.743 178.849 176.094 0.021 0.000 1.047 446 V CA 2.282 64.621 62.300 0.066 0.000 1.035 446 V CB -1.168 30.739 31.823 0.139 0.000 0.658 446 V HN 0.595 nan 8.190 nan 0.000 0.452 447 T N -2.110 112.374 114.554 -0.117 0.000 2.857 447 T HA -0.187 4.162 4.350 -0.002 0.000 0.266 447 T C 1.698 176.366 174.700 -0.054 0.000 1.048 447 T CA 1.552 63.583 62.100 -0.115 0.000 1.139 447 T CB -0.330 68.431 68.868 -0.178 0.000 0.874 447 T HN 0.540 nan 8.240 nan 0.000 0.455 448 E N 0.104 120.263 120.200 -0.069 0.000 2.085 448 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 448 E C 2.123 178.676 176.600 -0.078 0.000 0.994 448 E CA 1.578 57.925 56.400 -0.088 0.000 0.801 448 E CB -0.262 29.374 29.700 -0.108 0.000 0.743 448 E HN 0.739 nan 8.360 nan 0.000 0.453 449 H N 0.080 119.093 119.070 -0.095 0.000 2.321 449 H HA -0.091 4.464 4.556 -0.002 0.000 0.300 449 H C 2.009 177.355 175.328 0.031 0.000 1.087 449 H CA 1.652 57.702 56.048 0.005 0.000 1.319 449 H CB -0.080 29.737 29.762 0.092 0.000 1.379 449 H HN -0.063 nan 8.280 nan 0.000 0.501 450 V N 0.642 120.619 119.914 0.106 0.000 2.407 450 V HA -0.280 3.839 4.120 -0.002 0.000 0.248 450 V C 2.277 178.332 176.094 -0.066 0.000 1.055 450 V CA 2.125 64.443 62.300 0.030 0.000 1.049 450 V CB -0.480 31.438 31.823 0.159 0.000 0.662 450 V HN 0.547 nan 8.190 nan 0.000 0.455 451 Q N -1.007 118.746 119.800 -0.078 0.000 2.050 451 Q HA -0.232 4.106 4.340 -0.002 0.000 0.202 451 Q C 2.264 178.153 176.000 -0.185 0.000 0.980 451 Q CA 1.560 57.294 55.803 -0.114 0.000 0.840 451 Q CB -0.295 28.373 28.738 -0.117 0.000 0.898 451 Q HN 0.411 nan 8.270 nan 0.000 0.424 452 L N 0.242 121.293 121.223 -0.287 0.000 2.083 452 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 452 L C 1.933 178.663 176.870 -0.234 0.000 1.083 452 L CA 1.340 55.902 54.840 -0.463 0.000 0.752 452 L CB -0.565 40.869 42.059 -1.041 0.000 0.899 452 L HN 0.225 nan 8.230 nan 0.000 0.433 453 L N -0.929 120.212 121.223 -0.137 0.000 2.079 453 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 453 L C 2.544 179.341 176.870 -0.122 0.000 1.081 453 L CA 1.536 56.313 54.840 -0.104 0.000 0.752 453 L CB -1.063 40.843 42.059 -0.255 0.000 0.896 453 L HN 0.369 nan 8.230 nan 0.000 0.433 454 Q N -1.131 118.595 119.800 -0.122 0.000 2.230 454 Q HA -0.051 4.288 4.340 -0.002 0.000 0.202 454 Q C 2.396 178.331 176.000 -0.109 0.000 0.963 454 Q CA 0.945 56.691 55.803 -0.096 0.000 0.866 454 Q CB -0.348 28.346 28.738 -0.074 0.000 0.931 454 Q HN 0.369 nan 8.270 nan 0.000 0.452 455 V N 1.089 120.914 119.914 -0.149 0.000 2.358 455 V HA -0.195 3.924 4.120 -0.002 0.000 0.246 455 V C 2.283 178.274 176.094 -0.173 0.000 1.047 455 V CA 1.145 63.347 62.300 -0.164 0.000 1.035 455 V CB -0.426 31.268 31.823 -0.215 0.000 0.658 455 V HN 0.279 nan 8.190 nan 0.000 0.452 456 I N -0.375 120.069 120.570 -0.210 0.000 2.361 456 I HA -0.254 3.914 4.170 -0.002 0.000 0.251 456 I C 2.516 178.553 176.117 -0.133 0.000 1.133 456 I CA 1.484 62.635 61.300 -0.249 0.000 1.413 456 I CB -0.320 37.452 38.000 -0.379 0.000 1.073 456 I HN 0.320 nan 8.210 nan 0.000 0.424 457 K N 0.541 120.882 120.400 -0.098 0.000 2.211 457 K HA -0.158 4.161 4.320 -0.002 0.000 0.203 457 K C 1.927 178.500 176.600 -0.045 0.000 1.050 457 K CA 1.102 57.356 56.287 -0.056 0.000 0.945 457 K CB 0.052 32.524 32.500 -0.046 0.000 0.732 457 K HN 0.316 nan 8.250 nan 0.000 0.451 458 K N -0.428 119.937 120.400 -0.058 0.000 2.308 458 K HA -0.010 4.309 4.320 -0.002 0.000 0.197 458 K C 1.717 178.294 176.600 -0.039 0.000 1.049 458 K CA 1.219 57.479 56.287 -0.045 0.000 0.991 458 K CB 0.583 33.053 32.500 -0.050 0.000 0.836 458 K HN 0.175 nan 8.250 nan 0.000 0.500 459 T N -1.537 112.987 114.554 -0.050 0.000 3.010 459 T HA 0.158 4.507 4.350 -0.002 0.000 0.257 459 T C 0.294 174.992 174.700 -0.004 0.000 1.020 459 T CA -0.288 61.792 62.100 -0.033 0.000 0.938 459 T CB 0.369 69.204 68.868 -0.054 0.000 1.049 459 T HN -0.184 nan 8.240 nan 0.000 0.522 460 E N 2.103 122.301 120.200 -0.004 0.000 2.299 460 E HA 0.486 4.835 4.350 -0.002 0.000 0.265 460 E C 0.337 176.950 176.600 0.020 0.000 0.911 460 E CA -0.497 55.922 56.400 0.031 0.000 0.789 460 E CB 1.799 31.534 29.700 0.059 0.000 1.246 460 E HN 0.396 nan 8.360 nan 0.000 0.427 461 T N -1.912 112.658 114.554 0.027 0.000 3.560 461 T HA 0.086 4.435 4.350 -0.002 0.000 0.350 461 T C 0.290 175.006 174.700 0.027 0.000 1.264 461 T CA -0.543 61.570 62.100 0.021 0.000 0.924 461 T CB -0.180 68.698 68.868 0.017 0.000 1.997 461 T HN 0.291 nan 8.240 nan 0.000 0.553 462 D N 0.884 121.300 120.400 0.026 0.000 2.570 462 D HA 0.064 4.703 4.640 -0.002 0.000 0.243 462 D C 0.769 177.098 176.300 0.049 0.000 1.171 462 D CA 0.396 54.416 54.000 0.032 0.000 0.879 462 D CB 0.040 40.856 40.800 0.028 0.000 1.143 462 D HN 0.582 nan 8.370 nan 0.000 0.511 463 M N 1.430 121.065 119.600 0.058 0.000 3.033 463 M HA 0.267 4.746 4.480 -0.002 0.000 0.178 463 M C 0.245 176.602 176.300 0.095 0.000 1.565 463 M CA -0.311 55.043 55.300 0.090 0.000 1.488 463 M CB -0.719 31.938 32.600 0.094 0.000 0.877 463 M HN 0.230 nan 8.290 nan 0.000 0.542 464 S N 2.117 117.869 115.700 0.087 0.000 3.285 464 S HA -0.045 4.424 4.470 -0.002 0.000 0.852 464 S C -0.312 174.354 174.600 0.110 0.000 1.066 464 S CA -0.351 57.899 58.200 0.084 0.000 1.184 464 S CB -1.562 61.673 63.200 0.058 0.000 0.953 464 S HN 0.424 nan 8.310 nan 0.000 0.299 465 L N 2.780 124.080 121.223 0.129 0.000 2.642 465 L HA 0.549 4.888 4.340 -0.002 0.000 0.229 465 L C 1.772 178.735 176.870 0.154 0.000 1.179 465 L CA -0.305 54.634 54.840 0.165 0.000 0.834 465 L CB -0.483 41.703 42.059 0.212 0.000 1.515 465 L HN 0.965 nan 8.230 nan 0.000 0.512 466 H N 2.562 121.682 119.070 0.083 0.000 2.771 466 H HA 0.051 4.605 4.556 -0.002 0.000 0.364 466 H C -1.703 173.654 175.328 0.049 0.000 1.133 466 H CA -1.100 54.982 56.048 0.056 0.000 1.423 466 H CB 1.592 31.376 29.762 0.036 0.000 1.425 466 H HN 0.217 nan 8.280 nan 0.000 0.606 467 P HA -0.193 nan 4.420 nan 0.000 0.216 467 P C 1.775 179.154 177.300 0.133 0.000 1.150 467 P CA 0.701 63.777 63.100 -0.040 0.000 0.837 467 P CB 0.301 31.904 31.700 -0.162 0.000 0.786 468 L N -0.497 120.960 121.223 0.390 0.000 2.027 468 L HA -0.080 4.259 4.340 -0.002 0.000 0.206 468 L C 2.511 179.434 176.870 0.088 0.000 1.074 468 L CA 1.661 56.619 54.840 0.196 0.000 0.745 468 L CB -1.498 40.624 42.059 0.105 0.000 0.898 468 L HN -0.162 nan 8.230 nan 0.000 0.433 469 L N -1.345 119.964 121.223 0.142 0.000 2.156 469 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 469 L C 2.573 179.560 176.870 0.195 0.000 1.095 469 L CA 0.832 55.743 54.840 0.118 0.000 0.770 469 L CB -0.516 41.664 42.059 0.201 0.000 0.914 469 L HN 0.402 nan 8.230 nan 0.000 0.439 470 Q N -0.175 119.736 119.800 0.185 0.000 2.079 470 Q HA -0.237 4.102 4.340 -0.002 0.000 0.200 470 Q C 2.128 178.196 176.000 0.114 0.000 0.974 470 Q CA 1.389 57.295 55.803 0.172 0.000 0.840 470 Q CB -0.025 28.784 28.738 0.117 0.000 0.898 470 Q HN 0.463 nan 8.270 nan 0.000 0.430 471 E N 0.867 121.104 120.200 0.061 0.000 2.058 471 E HA -0.213 4.136 4.350 -0.002 0.000 0.194 471 E C 1.978 178.558 176.600 -0.032 0.000 0.997 471 E CA 0.986 57.395 56.400 0.015 0.000 0.801 471 E CB -0.107 29.594 29.700 0.002 0.000 0.746 471 E HN 0.321 nan 8.360 nan 0.000 0.450 472 I N 0.071 120.590 120.570 -0.086 0.000 2.226 472 I HA -0.288 3.881 4.170 -0.002 0.000 0.245 472 I C 2.042 178.026 176.117 -0.220 0.000 1.100 472 I CA 1.191 62.360 61.300 -0.218 0.000 1.374 472 I CB -0.243 37.562 38.000 -0.325 0.000 1.057 472 I HN 0.172 nan 8.210 nan 0.000 0.413 473 Y N 0.816 121.130 120.300 0.024 0.000 2.457 473 Y HA -0.017 4.532 4.550 -0.001 0.000 0.292 473 Y C 1.382 177.284 175.900 0.005 0.000 1.125 473 Y CA 0.137 58.255 58.100 0.030 0.000 1.254 473 Y CB -0.440 38.066 38.460 0.077 0.000 1.012 473 Y HN 0.028 nan 8.280 nan 0.000 0.555 474 K N 2.226 122.702 120.400 0.128 0.000 2.440 474 K HA -0.165 4.154 4.320 -0.002 0.000 0.275 474 K C -0.328 176.301 176.600 0.048 0.000 1.082 474 K CA 0.639 56.972 56.287 0.077 0.000 1.135 474 K CB -0.158 32.369 32.500 0.044 0.000 0.864 474 K HN 0.406 nan 8.250 nan 0.000 0.479 475 D N 1.544 121.986 120.400 0.070 0.000 2.737 475 D HA -0.257 4.382 4.640 -0.002 0.000 0.233 475 D C 0.135 176.481 176.300 0.076 0.000 1.155 475 D CA 0.753 54.797 54.000 0.072 0.000 0.667 475 D CB -0.855 39.981 40.800 0.060 0.000 1.060 475 D HN 0.390 nan 8.370 nan 0.000 0.427 476 L N 0.786 122.051 121.223 0.069 0.000 2.475 476 L HA 0.221 4.560 4.340 -0.002 0.000 0.253 476 L C 0.877 177.890 176.870 0.239 0.000 1.198 476 L CA -0.456 54.391 54.840 0.013 0.000 0.814 476 L CB 0.332 42.391 42.059 -0.000 0.000 1.134 476 L HN 0.022 nan 8.230 nan 0.000 0.478 477 Y N 0.000 120.466 120.300 0.277 0.000 2.660 477 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 477 Y CA 0.000 58.231 58.100 0.218 0.000 1.940 477 Y CB 0.000 38.601 38.460 0.234 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758