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 3cds_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 29.700 29.700 0.000 0.000 0.812 208 S N 1.996 117.693 115.700 -0.004 0.000 2.402 208 S HA -0.093 4.377 4.470 -0.000 0.000 0.229 208 S C 1.771 176.371 174.600 0.000 0.000 1.021 208 S CA 1.062 59.258 58.200 -0.006 0.000 0.974 208 S CB -0.179 63.016 63.200 -0.008 0.000 0.800 208 S HN 0.625 nan 8.310 nan 0.000 0.484 209 A N 2.308 125.130 122.820 0.003 0.000 1.908 209 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 209 A C 1.914 179.505 177.584 0.011 0.000 1.181 209 A CA 1.723 53.764 52.037 0.008 0.000 0.627 209 A CB -0.686 18.318 19.000 0.007 0.000 0.818 209 A HN 0.333 nan 8.150 nan 0.000 0.445 210 D N -0.139 120.265 120.400 0.007 0.000 2.144 210 D HA -0.088 4.552 4.640 -0.000 0.000 0.199 210 D C 1.995 178.302 176.300 0.011 0.000 0.984 210 D CA 1.026 55.030 54.000 0.007 0.000 0.834 210 D CB -0.183 40.618 40.800 0.002 0.000 0.955 210 D HN 0.469 nan 8.370 nan 0.000 0.465 211 L N 0.438 121.668 121.223 0.010 0.000 2.072 211 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 211 L C 2.513 179.399 176.870 0.027 0.000 1.079 211 L CA 0.714 55.563 54.840 0.015 0.000 0.752 211 L CB -0.234 41.827 42.059 0.003 0.000 0.906 211 L HN -0.109 nan 8.230 nan 0.000 0.436 212 R N 0.427 120.941 120.500 0.023 0.000 2.096 212 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 212 R C 2.291 178.624 176.300 0.055 0.000 1.127 212 R CA 1.349 57.469 56.100 0.033 0.000 0.968 212 R CB -1.015 29.299 30.300 0.023 0.000 0.861 212 R HN 0.344 nan 8.270 nan 0.000 0.440 213 A N 1.235 124.085 122.820 0.049 0.000 1.877 213 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 213 A C 2.168 179.810 177.584 0.096 0.000 1.186 213 A CA 1.308 53.384 52.037 0.064 0.000 0.620 213 A CB -0.548 18.475 19.000 0.039 0.000 0.822 213 A HN 0.242 nan 8.150 nan 0.000 0.443 214 L N -0.607 120.660 121.223 0.073 0.000 2.201 214 L HA 0.042 4.381 4.340 -0.000 0.000 0.212 214 L C 2.479 179.448 176.870 0.164 0.000 1.105 214 L CA 1.826 56.721 54.840 0.090 0.000 0.775 214 L CB -0.572 41.512 42.059 0.041 0.000 0.913 214 L HN 0.332 nan 8.230 nan 0.000 0.440 215 A N -0.603 122.299 122.820 0.136 0.000 1.854 215 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 215 A C 2.263 179.969 177.584 0.203 0.000 1.192 215 A CA 1.506 53.632 52.037 0.148 0.000 0.611 215 A CB -0.458 18.595 19.000 0.087 0.000 0.832 215 A HN 0.341 nan 8.150 nan 0.000 0.442 216 K N -0.641 119.869 120.400 0.184 0.000 2.063 216 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 216 K C 1.900 178.633 176.600 0.221 0.000 1.048 216 K CA 1.946 58.358 56.287 0.209 0.000 0.928 216 K CB -0.620 31.971 32.500 0.152 0.000 0.713 216 K HN 0.784 nan 8.250 nan 0.000 0.442 217 H N -0.030 119.112 119.070 0.120 0.000 2.290 217 H HA -0.065 4.491 4.556 -0.001 0.000 0.298 217 H C 1.703 177.119 175.328 0.146 0.000 1.087 217 H CA 2.132 58.240 56.048 0.101 0.000 1.291 217 H CB -0.158 29.646 29.762 0.071 0.000 1.369 217 H HN 0.070 nan 8.280 nan 0.000 0.492 218 L N -0.853 120.552 121.223 0.302 0.000 2.056 218 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 218 L C 2.295 179.409 176.870 0.406 0.000 1.078 218 L CA 1.273 56.325 54.840 0.353 0.000 0.749 218 L CB -0.576 41.722 42.059 0.399 0.000 0.901 218 L HN 0.367 nan 8.230 nan 0.000 0.433 219 Y N 1.042 121.452 120.300 0.182 0.000 2.274 219 Y HA -0.296 4.254 4.550 -0.000 0.000 0.290 219 Y C 2.198 178.198 175.900 0.165 0.000 1.145 219 Y CA 1.635 59.819 58.100 0.140 0.000 1.203 219 Y CB -0.417 38.081 38.460 0.062 0.000 0.984 219 Y HN 0.262 nan 8.280 nan 0.000 0.533 220 D N -1.006 119.386 120.400 -0.014 0.000 2.097 220 D HA -0.148 4.491 4.640 -0.000 0.000 0.195 220 D C 2.108 178.341 176.300 -0.111 0.000 0.989 220 D CA 1.857 55.770 54.000 -0.145 0.000 0.827 220 D CB -0.046 40.689 40.800 -0.110 0.000 0.966 220 D HN 0.324 nan 8.370 nan 0.000 0.456 221 S N -1.113 114.563 115.700 -0.040 0.000 2.406 221 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 221 S C 1.706 176.336 174.600 0.050 0.000 1.020 221 S CA 0.400 58.599 58.200 -0.003 0.000 0.965 221 S CB -0.528 62.697 63.200 0.042 0.000 0.798 221 S HN 0.415 nan 8.310 nan 0.000 0.488 222 Y N 2.671 122.993 120.300 0.036 0.000 2.128 222 Y HA -0.174 4.376 4.550 -0.000 0.000 0.284 222 Y C 1.939 177.784 175.900 -0.092 0.000 1.154 222 Y CA 1.390 59.450 58.100 -0.068 0.000 1.149 222 Y CB -0.278 38.245 38.460 0.105 0.000 0.976 222 Y HN 0.120 nan 8.280 nan 0.000 0.505 223 I N 0.571 121.139 120.570 -0.004 0.000 2.286 223 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 223 I C 1.885 177.910 176.117 -0.154 0.000 1.115 223 I CA 1.641 62.885 61.300 -0.094 0.000 1.392 223 I CB -1.114 36.770 38.000 -0.194 0.000 1.065 223 I HN 0.314 nan 8.210 nan 0.000 0.418 224 K N 0.123 120.415 120.400 -0.180 0.000 2.418 224 K HA 0.056 4.376 4.320 -0.000 0.000 0.195 224 K C 1.686 178.122 176.600 -0.272 0.000 1.035 224 K CA 0.540 56.715 56.287 -0.186 0.000 1.003 224 K CB 0.175 32.588 32.500 -0.146 0.000 0.793 224 K HN 0.134 nan 8.250 nan 0.000 0.494 225 S N -0.130 115.277 115.700 -0.489 0.000 2.559 225 S HA 0.218 4.687 4.470 -0.000 0.000 0.226 225 S C -0.504 173.571 174.600 -0.875 0.000 1.030 225 S CA -0.296 57.475 58.200 -0.716 0.000 0.956 225 S CB 0.414 63.063 63.200 -0.919 0.000 0.900 225 S HN 0.048 nan 8.310 nan 0.000 0.510 226 F N 1.499 121.276 119.950 -0.288 0.000 2.513 226 F HA 0.446 4.972 4.527 -0.000 0.000 0.358 226 F C -2.273 173.408 175.800 -0.199 0.000 1.118 226 F CA -2.574 55.245 58.000 -0.301 0.000 1.037 226 F CB 1.006 39.691 39.000 -0.525 0.000 1.276 226 F HN -0.147 nan 8.300 nan 0.000 0.446 227 P HA -0.118 nan 4.420 nan 0.000 0.220 227 P C 0.220 177.545 177.300 0.042 0.000 1.148 227 P CA 0.967 64.077 63.100 0.017 0.000 0.803 227 P CB 0.436 32.144 31.700 0.014 0.000 0.782 228 L N 0.719 121.973 121.223 0.053 0.000 2.371 228 L HA 0.275 4.614 4.340 -0.000 0.000 0.262 228 L C 0.282 177.189 176.870 0.062 0.000 1.054 228 L CA -0.634 54.240 54.840 0.057 0.000 0.924 228 L CB -0.524 41.567 42.059 0.053 0.000 1.295 228 L HN -0.112 nan 8.230 nan 0.000 0.441 229 T N -0.870 113.744 114.554 0.100 0.000 2.813 229 T HA 0.123 4.473 4.350 -0.000 0.000 0.297 229 T C 1.186 175.982 174.700 0.160 0.000 1.036 229 T CA -0.224 61.982 62.100 0.176 0.000 1.044 229 T CB 0.886 69.908 68.868 0.257 0.000 0.993 229 T HN 0.586 nan 8.240 nan 0.000 0.535 230 K N 0.593 121.111 120.400 0.197 0.000 2.097 230 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 230 K C 2.427 179.099 176.600 0.121 0.000 1.049 230 K CA 1.220 57.592 56.287 0.143 0.000 0.933 230 K CB -0.841 31.740 32.500 0.136 0.000 0.717 230 K HN 0.740 nan 8.250 nan 0.000 0.442 231 A N 1.692 124.594 122.820 0.136 0.000 1.865 231 A HA -0.251 4.068 4.320 -0.000 0.000 0.217 231 A C 2.075 179.715 177.584 0.092 0.000 1.191 231 A CA 2.075 54.176 52.037 0.107 0.000 0.623 231 A CB -0.583 18.491 19.000 0.124 0.000 0.826 231 A HN 0.414 nan 8.150 nan 0.000 0.444 232 K N -0.493 119.966 120.400 0.099 0.000 2.026 232 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 232 K C 2.186 178.836 176.600 0.082 0.000 1.048 232 K CA 1.365 57.702 56.287 0.083 0.000 0.929 232 K CB -0.400 32.149 32.500 0.081 0.000 0.713 232 K HN 0.360 nan 8.250 nan 0.000 0.439 233 A N 1.546 124.422 122.820 0.093 0.000 1.892 233 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 233 A C 2.038 179.678 177.584 0.094 0.000 1.188 233 A CA 1.723 53.821 52.037 0.101 0.000 0.631 233 A CB -0.553 18.512 19.000 0.108 0.000 0.822 233 A HN 0.256 nan 8.150 nan 0.000 0.447 234 R N -0.222 120.328 120.500 0.083 0.000 2.092 234 R HA 0.030 4.370 4.340 -0.000 0.000 0.231 234 R C 2.317 178.647 176.300 0.050 0.000 1.119 234 R CA 1.336 57.476 56.100 0.067 0.000 0.970 234 R CB -1.652 28.681 30.300 0.057 0.000 0.864 234 R HN 0.542 nan 8.270 nan 0.000 0.440 235 A N 1.102 123.952 122.820 0.051 0.000 1.933 235 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 235 A C 2.286 179.890 177.584 0.033 0.000 1.175 235 A CA 1.250 53.310 52.037 0.039 0.000 0.628 235 A CB -0.447 18.579 19.000 0.043 0.000 0.814 235 A HN 0.211 nan 8.150 nan 0.000 0.444 236 I N -0.666 119.931 120.570 0.046 0.000 2.277 236 I HA -0.178 3.992 4.170 -0.000 0.000 0.243 236 I C 2.311 178.437 176.117 0.016 0.000 1.094 236 I CA 0.822 62.145 61.300 0.040 0.000 1.393 236 I CB -0.346 37.696 38.000 0.069 0.000 1.078 236 I HN 0.248 nan 8.210 nan 0.000 0.417 237 L N 0.528 121.772 121.223 0.036 0.000 2.083 237 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 237 L C 1.440 178.288 176.870 -0.038 0.000 1.083 237 L CA 1.262 56.104 54.840 0.004 0.000 0.752 237 L CB -0.840 41.268 42.059 0.082 0.000 0.899 237 L HN 0.402 nan 8.230 nan 0.000 0.433 238 T N -1.255 113.292 114.554 -0.012 0.000 3.688 238 T HA 0.274 4.624 4.350 -0.000 0.000 0.307 238 T C 0.979 175.659 174.700 -0.033 0.000 1.382 238 T CA -0.326 61.761 62.100 -0.022 0.000 1.136 238 T CB 0.099 68.965 68.868 -0.004 0.000 1.207 238 T HN 0.291 nan 8.240 nan 0.000 0.854 239 G N 2.898 111.661 108.800 -0.061 0.000 2.382 239 G HA2 0.001 3.961 3.960 -0.000 0.000 0.285 239 G HA3 0.001 3.961 3.960 -0.000 0.000 0.285 239 G C 0.797 175.672 174.900 -0.042 0.000 0.597 239 G CA -0.288 44.774 45.100 -0.063 0.000 2.088 239 G HN 0.569 nan 8.290 nan 0.000 0.541 240 K N -0.232 120.152 120.400 -0.026 0.000 2.625 240 K HA 0.049 4.369 4.320 -0.000 0.000 0.202 240 K C 1.083 177.676 176.600 -0.011 0.000 1.412 240 K CA 0.439 56.715 56.287 -0.018 0.000 0.989 240 K CB -0.350 32.142 32.500 -0.014 0.000 1.682 240 K HN 0.174 nan 8.250 nan 0.000 0.496 241 T N 3.601 118.152 114.554 -0.004 0.000 2.933 241 T HA 0.015 4.364 4.350 -0.000 0.000 0.263 241 T C 0.936 175.638 174.700 0.003 0.000 0.925 241 T CA 0.430 62.532 62.100 0.003 0.000 1.156 241 T CB -0.193 68.681 68.868 0.010 0.000 0.916 241 T HN 0.312 nan 8.240 nan 0.000 0.601 242 T N -1.091 113.464 114.554 0.001 0.000 3.252 242 T HA -0.002 4.348 4.350 -0.000 0.000 0.250 242 T C 1.182 175.887 174.700 0.010 0.000 1.123 242 T CA -0.262 61.840 62.100 0.002 0.000 1.006 242 T CB -0.126 68.740 68.868 -0.002 0.000 0.992 242 T HN 0.365 nan 8.240 nan 0.000 0.547 243 D N 1.568 121.976 120.400 0.013 0.000 2.315 243 D HA -0.030 4.610 4.640 -0.000 0.000 0.211 243 D C 0.603 176.916 176.300 0.022 0.000 0.977 243 D CA 1.114 55.124 54.000 0.016 0.000 0.894 243 D CB 0.128 40.938 40.800 0.018 0.000 0.910 243 D HN 0.555 nan 8.370 nan 0.000 0.490 244 K N -0.088 120.327 120.400 0.024 0.000 2.372 244 K HA 0.097 4.417 4.320 -0.000 0.000 0.354 244 K C -1.553 175.068 176.600 0.035 0.000 1.394 244 K CA -0.076 56.231 56.287 0.033 0.000 1.138 244 K CB 0.863 33.386 32.500 0.039 0.000 1.399 244 K HN -0.242 nan 8.250 nan 0.000 0.480 245 S N 3.231 118.951 115.700 0.032 0.000 2.617 245 S HA 0.583 5.053 4.470 -0.000 0.000 0.283 245 S C -2.331 172.300 174.600 0.053 0.000 1.189 245 S CA -1.012 57.203 58.200 0.024 0.000 1.036 245 S CB 1.148 64.348 63.200 -0.000 0.000 1.014 245 S HN 0.476 nan 8.310 nan 0.000 0.522 246 P HA 0.334 nan 4.420 nan 0.000 0.282 246 P C -1.068 176.296 177.300 0.108 0.000 1.249 246 P CA -0.489 62.675 63.100 0.107 0.000 0.806 246 P CB 0.501 32.274 31.700 0.121 0.000 0.984 247 F N 2.876 122.862 119.950 0.060 0.000 2.412 247 F HA 0.268 4.795 4.527 -0.000 0.000 0.348 247 F C -0.395 175.465 175.800 0.100 0.000 1.102 247 F CA -0.163 57.868 58.000 0.051 0.000 1.196 247 F CB 0.845 39.856 39.000 0.019 0.000 1.144 247 F HN 0.031 nan 8.300 nan 0.000 0.541 248 V N 7.253 126.768 119.914 -0.666 0.000 2.427 248 V HA 0.297 4.417 4.120 -0.000 0.000 0.286 248 V C -0.047 175.965 176.094 -0.136 0.000 1.034 248 V CA -0.805 61.381 62.300 -0.189 0.000 0.893 248 V CB 1.381 33.145 31.823 -0.098 0.000 0.982 248 V HN 0.448 nan 8.190 nan 0.000 0.452 249 I N 6.804 127.416 120.570 0.069 0.000 2.307 249 I HA 0.294 4.464 4.170 -0.000 0.000 0.289 249 I C 0.084 176.122 176.117 -0.132 0.000 1.021 249 I CA -0.034 61.203 61.300 -0.105 0.000 1.224 249 I CB 0.636 38.539 38.000 -0.163 0.000 1.376 249 I HN 0.911 nan 8.210 nan 0.000 0.470 250 Y N 3.653 123.778 120.300 -0.292 0.000 2.672 250 Y HA 0.429 4.979 4.550 -0.000 0.000 0.252 250 Y C -0.252 175.565 175.900 -0.138 0.000 1.132 250 Y CA -0.790 57.225 58.100 -0.142 0.000 1.228 250 Y CB 0.493 38.935 38.460 -0.030 0.000 1.310 250 Y HN 0.500 nan 8.280 nan 0.000 0.549 251 D N -1.577 118.292 120.400 -0.884 0.000 2.769 251 D HA 0.059 4.699 4.640 -0.000 0.000 0.309 251 D C 0.378 176.379 176.300 -0.499 0.000 1.315 251 D CA -0.536 53.189 54.000 -0.458 0.000 0.780 251 D CB 0.459 41.027 40.800 -0.386 0.000 1.312 251 D HN -0.082 nan 8.370 nan 0.000 0.437 252 M N 0.614 120.153 119.600 -0.102 0.000 2.065 252 M HA -0.114 4.365 4.480 -0.000 0.000 0.259 252 M C 1.769 177.982 176.300 -0.145 0.000 1.069 252 M CA 1.983 57.252 55.300 -0.052 0.000 1.110 252 M CB -1.815 30.806 32.600 0.035 0.000 1.328 252 M HN 0.621 nan 8.290 nan 0.000 0.405 253 N N 0.155 118.764 118.700 -0.150 0.000 2.060 253 N HA -0.145 4.595 4.740 -0.000 0.000 0.195 253 N C 1.546 176.973 175.510 -0.140 0.000 1.028 253 N CA 2.263 55.240 53.050 -0.122 0.000 0.861 253 N CB -0.040 38.388 38.487 -0.099 0.000 1.029 253 N HN 0.268 nan 8.380 nan 0.000 0.428 254 S N -0.182 115.356 115.700 -0.270 0.000 2.383 254 S HA -0.076 4.394 4.470 -0.000 0.000 0.227 254 S C 1.789 176.339 174.600 -0.083 0.000 1.026 254 S CA 0.595 58.718 58.200 -0.128 0.000 0.981 254 S CB -0.389 62.555 63.200 -0.428 0.000 0.818 254 S HN 0.321 nan 8.310 nan 0.000 0.472 255 L N 1.780 122.846 121.223 -0.263 0.000 2.042 255 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 255 L C 2.210 178.977 176.870 -0.171 0.000 1.076 255 L CA 1.701 56.403 54.840 -0.230 0.000 0.749 255 L CB -0.539 41.401 42.059 -0.199 0.000 0.893 255 L HN 0.291 nan 8.230 nan 0.000 0.432 256 M N -1.737 117.784 119.600 -0.132 0.000 2.065 256 M HA -0.268 4.212 4.480 -0.000 0.000 0.259 256 M C 1.959 178.164 176.300 -0.158 0.000 1.071 256 M CA 1.761 56.994 55.300 -0.111 0.000 1.109 256 M CB -0.450 32.105 32.600 -0.076 0.000 1.313 256 M HN 0.231 nan 8.290 nan 0.000 0.408 257 M N 0.162 119.662 119.600 -0.168 0.000 2.706 257 M HA -0.030 4.450 4.480 -0.000 0.000 0.251 257 M C 2.049 178.026 176.300 -0.537 0.000 1.070 257 M CA 0.873 56.003 55.300 -0.284 0.000 1.073 257 M CB -1.898 30.581 32.600 -0.202 0.000 1.449 257 M HN 0.416 nan 8.290 nan 0.000 0.531 258 G N 0.478 109.026 108.800 -0.420 0.000 2.404 258 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.215 258 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.215 258 G C 1.440 176.053 174.900 -0.478 0.000 1.174 258 G CA 0.280 45.086 45.100 -0.490 0.000 0.780 258 G HN 0.389 nan 8.290 nan 0.000 0.537 259 E N 1.140 121.127 120.200 -0.356 0.000 2.209 259 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 259 E C 1.878 178.376 176.600 -0.171 0.000 0.993 259 E CA 1.038 57.310 56.400 -0.212 0.000 0.819 259 E CB -0.223 29.422 29.700 -0.092 0.000 0.745 259 E HN 0.402 nan 8.360 nan 0.000 0.477 260 D N 1.444 121.703 120.400 -0.236 0.000 2.225 260 D HA -0.162 4.478 4.640 -0.000 0.000 0.229 260 D C 1.323 177.518 176.300 -0.175 0.000 1.096 260 D CA 1.598 55.475 54.000 -0.205 0.000 0.964 260 D CB -0.112 40.527 40.800 -0.269 0.000 1.336 260 D HN 0.101 nan 8.370 nan 0.000 0.511 261 K N 0.924 121.181 120.400 -0.239 0.000 2.911 261 K HA 0.198 4.517 4.320 -0.000 0.000 0.239 261 K C -0.324 176.222 176.600 -0.090 0.000 1.090 261 K CA 0.120 56.323 56.287 -0.141 0.000 1.225 261 K CB -0.299 32.128 32.500 -0.121 0.000 1.087 261 K HN 0.336 nan 8.250 nan 0.000 0.464 262 I N 0.838 121.361 120.570 -0.078 0.000 2.610 262 I HA 0.118 4.287 4.170 -0.000 0.000 0.289 262 I C -0.604 175.591 176.117 0.130 0.000 1.163 262 I CA -0.928 60.386 61.300 0.022 0.000 1.044 262 I CB 2.687 40.668 38.000 -0.032 0.000 1.251 262 I HN 0.043 nan 8.210 nan 0.000 0.424 263 K N 5.932 126.426 120.400 0.157 0.000 2.319 263 K HA 0.188 4.508 4.320 -0.000 0.000 0.277 263 K C -1.712 175.024 176.600 0.226 0.000 1.111 263 K CA 0.667 57.029 56.287 0.126 0.000 1.093 263 K CB 0.082 32.605 32.500 0.039 0.000 0.910 263 K HN 0.309 nan 8.250 nan 0.000 0.452 264 F N 2.786 122.678 119.950 -0.097 0.000 2.557 264 F HA 0.266 4.793 4.527 -0.000 0.000 0.316 264 F C 0.244 175.942 175.800 -0.170 0.000 1.141 264 F CA -0.865 57.062 58.000 -0.121 0.000 0.922 264 F CB 2.088 41.068 39.000 -0.035 0.000 1.194 264 F HN 0.346 nan 8.300 nan 0.000 0.443 265 K N 2.738 122.954 120.400 -0.306 0.000 2.493 265 K HA 0.186 4.506 4.320 -0.000 0.000 0.207 265 K C 0.028 176.449 176.600 -0.299 0.000 1.033 265 K CA -0.096 56.018 56.287 -0.288 0.000 1.161 265 K CB 0.124 32.410 32.500 -0.357 0.000 0.873 265 K HN 0.496 nan 8.250 nan 0.000 0.491 266 H N 0.158 119.260 119.070 0.053 0.000 2.760 266 H HA 0.328 4.884 4.556 -0.000 0.000 0.301 266 H C 0.632 176.004 175.328 0.073 0.000 1.498 266 H CA -0.850 55.243 56.048 0.075 0.000 1.525 266 H CB 0.665 30.521 29.762 0.157 0.000 1.771 266 H HN -0.104 nan 8.280 nan 0.000 0.827 267 I N 0.556 121.258 120.570 0.221 0.000 2.696 267 I HA -0.043 4.127 4.170 -0.000 0.000 0.284 267 I C 1.062 177.229 176.117 0.082 0.000 1.129 267 I CA 0.270 61.636 61.300 0.109 0.000 1.410 267 I CB 0.860 38.904 38.000 0.073 0.000 1.399 267 I HN 0.526 nan 8.210 nan 0.000 0.579 268 T N 3.400 117.976 114.554 0.036 0.000 3.071 268 T HA 0.136 4.486 4.350 -0.000 0.000 0.239 268 T C -1.410 173.281 174.700 -0.015 0.000 0.997 268 T CA 0.112 62.211 62.100 -0.002 0.000 1.134 268 T CB -0.474 68.384 68.868 -0.018 0.000 0.928 268 T HN 0.522 nan 8.240 nan 0.000 0.453 269 P HA 0.145 nan 4.420 nan 0.000 0.339 269 P C 0.285 177.584 177.300 -0.002 0.000 1.376 269 P CA -0.456 62.639 63.100 -0.008 0.000 0.797 269 P CB 0.132 31.830 31.700 -0.003 0.000 1.872 270 L N 0.553 121.777 121.223 0.001 0.000 2.499 270 L HA -0.080 4.260 4.340 -0.000 0.000 0.281 270 L C 0.588 177.463 176.870 0.009 0.000 1.234 270 L CA 0.797 55.640 54.840 0.005 0.000 0.839 270 L CB 0.325 42.387 42.059 0.006 0.000 1.104 270 L HN 0.427 nan 8.230 nan 0.000 0.500 271 Q N 0.361 120.167 119.800 0.010 0.000 2.113 271 Q HA 0.168 4.508 4.340 -0.000 0.000 0.225 271 Q C 0.826 176.829 176.000 0.005 0.000 0.786 271 Q CA -0.213 55.595 55.803 0.009 0.000 0.989 271 Q CB 0.146 28.889 28.738 0.008 0.000 1.174 271 Q HN 0.550 nan 8.270 nan 0.000 0.470 272 E N 1.176 121.380 120.200 0.007 0.000 2.110 272 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 272 E C 1.011 177.615 176.600 0.007 0.000 0.988 272 E CA 1.068 57.472 56.400 0.007 0.000 0.804 272 E CB 0.200 29.905 29.700 0.009 0.000 0.745 272 E HN 0.408 nan 8.360 nan 0.000 0.458 273 Q N -0.329 119.476 119.800 0.008 0.000 2.246 273 Q HA 0.161 4.501 4.340 -0.000 0.000 0.202 273 Q C -0.106 175.900 176.000 0.011 0.000 0.883 273 Q CA 0.063 55.871 55.803 0.010 0.000 0.952 273 Q CB 1.004 29.747 28.738 0.009 0.000 1.078 273 Q HN -0.068 nan 8.270 nan 0.000 0.493 274 S N 0.774 116.480 115.700 0.010 0.000 2.680 274 S HA 0.199 4.669 4.470 -0.000 0.000 0.140 274 S C -1.085 173.521 174.600 0.009 0.000 1.357 274 S CA -0.667 57.541 58.200 0.014 0.000 1.201 274 S CB 0.464 63.675 63.200 0.018 0.000 1.547 274 S HN 0.203 nan 8.310 nan 0.000 0.411 275 K N 2.067 122.468 120.400 0.003 0.000 6.536 275 K HA -0.181 4.139 4.320 -0.000 0.000 0.703 275 K C 0.383 176.967 176.600 -0.027 0.000 1.892 275 K CA 0.570 56.850 56.287 -0.013 0.000 1.651 275 K CB -0.498 31.995 32.500 -0.012 0.000 1.852 275 K HN 0.860 nan 8.250 nan 0.000 0.324 276 E N 1.232 121.409 120.200 -0.038 0.000 2.494 276 E HA -0.012 4.337 4.350 -0.000 0.000 0.262 276 E C 1.113 177.680 176.600 -0.056 0.000 1.294 276 E CA -0.057 56.319 56.400 -0.040 0.000 1.062 276 E CB 0.440 30.113 29.700 -0.046 0.000 0.982 276 E HN 0.271 nan 8.360 nan 0.000 0.495 277 V N 0.808 120.705 119.914 -0.029 0.000 2.282 277 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 277 V C 2.257 178.320 176.094 -0.051 0.000 1.057 277 V CA 3.005 65.309 62.300 0.007 0.000 1.032 277 V CB -1.077 30.795 31.823 0.082 0.000 0.645 277 V HN 0.795 nan 8.190 nan 0.000 0.447 278 A N 0.172 122.893 122.820 -0.165 0.000 1.908 278 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 278 A C 2.160 179.504 177.584 -0.400 0.000 1.181 278 A CA 2.181 54.018 52.037 -0.333 0.000 0.627 278 A CB -0.607 17.958 19.000 -0.725 0.000 0.818 278 A HN 0.560 nan 8.150 nan 0.000 0.445 279 I N -0.439 119.900 120.570 -0.385 0.000 2.315 279 I HA -0.180 3.989 4.170 -0.000 0.000 0.248 279 I C 2.541 178.600 176.117 -0.096 0.000 1.117 279 I CA 1.363 62.525 61.300 -0.230 0.000 1.404 279 I CB -1.268 36.652 38.000 -0.134 0.000 1.071 279 I HN 0.371 nan 8.210 nan 0.000 0.419 280 R N 0.551 120.994 120.500 -0.096 0.000 2.075 280 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 280 R C 2.346 178.595 176.300 -0.085 0.000 1.126 280 R CA 1.199 57.225 56.100 -0.124 0.000 0.963 280 R CB -0.218 30.044 30.300 -0.063 0.000 0.858 280 R HN 0.305 nan 8.270 nan 0.000 0.435 281 I N -0.347 120.221 120.570 -0.003 0.000 2.252 281 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 281 I C 1.586 177.629 176.117 -0.124 0.000 1.102 281 I CA 1.357 62.645 61.300 -0.021 0.000 1.385 281 I CB -0.163 37.823 38.000 -0.024 0.000 1.064 281 I HN 0.045 nan 8.210 nan 0.000 0.414 282 F N 0.432 120.356 119.950 -0.042 0.000 2.512 282 F HA -0.055 4.472 4.527 -0.000 0.000 0.296 282 F C 2.570 178.383 175.800 0.022 0.000 1.110 282 F CA 0.630 58.634 58.000 0.006 0.000 1.446 282 F CB -0.310 38.719 39.000 0.048 0.000 1.092 282 F HN 0.024 nan 8.300 nan 0.000 0.554 283 Q N -0.076 119.798 119.800 0.124 0.000 2.230 283 Q HA -0.013 4.326 4.340 -0.000 0.000 0.202 283 Q C 2.509 178.568 176.000 0.098 0.000 0.963 283 Q CA 1.243 57.103 55.803 0.095 0.000 0.866 283 Q CB -0.789 27.957 28.738 0.014 0.000 0.931 283 Q HN 0.473 nan 8.270 nan 0.000 0.452 284 G N -0.122 108.698 108.800 0.033 0.000 2.408 284 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.215 284 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.215 284 G C 1.676 176.661 174.900 0.142 0.000 1.156 284 G CA 0.660 45.813 45.100 0.088 0.000 0.793 284 G HN 0.473 nan 8.290 nan 0.000 0.535 285 C N 0.410 119.742 119.300 0.055 0.000 2.419 285 C HA -0.011 4.449 4.460 -0.000 0.000 0.281 285 C C 2.787 177.829 174.990 0.088 0.000 1.336 285 C CA 1.353 60.385 59.018 0.024 0.000 1.770 285 C CB -0.908 26.749 27.740 -0.139 0.000 1.929 285 C HN 0.530 nan 8.230 nan 0.000 0.509 286 Q N -0.780 119.102 119.800 0.138 0.000 2.079 286 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 286 Q C 2.020 178.069 176.000 0.082 0.000 0.974 286 Q CA 1.811 57.694 55.803 0.133 0.000 0.840 286 Q CB -0.491 28.357 28.738 0.183 0.000 0.898 286 Q HN 0.847 nan 8.270 nan 0.000 0.430 287 F N 1.889 121.847 119.950 0.015 0.000 2.095 287 F HA -0.238 4.288 4.527 -0.000 0.000 0.298 287 F C 2.120 177.883 175.800 -0.060 0.000 1.104 287 F CA 1.410 59.400 58.000 -0.017 0.000 1.232 287 F CB 0.006 39.003 39.000 -0.005 0.000 0.987 287 F HN -0.111 nan 8.300 nan 0.000 0.475 288 R N 0.828 121.293 120.500 -0.059 0.000 2.096 288 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 288 R C 2.402 178.547 176.300 -0.258 0.000 1.127 288 R CA 1.368 57.356 56.100 -0.187 0.000 0.968 288 R CB -1.468 28.857 30.300 0.042 0.000 0.861 288 R HN 0.366 nan 8.270 nan 0.000 0.440 289 S N 0.711 116.300 115.700 -0.186 0.000 2.353 289 S HA -0.107 4.363 4.470 -0.000 0.000 0.222 289 S C 2.227 176.643 174.600 -0.306 0.000 1.035 289 S CA 1.499 59.567 58.200 -0.220 0.000 1.025 289 S CB -0.419 62.710 63.200 -0.119 0.000 0.902 289 S HN 0.047 nan 8.310 nan 0.000 0.440 290 V N 2.579 122.281 119.914 -0.353 0.000 2.332 290 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 290 V C 2.722 178.582 176.094 -0.391 0.000 1.055 290 V CA 1.982 64.026 62.300 -0.426 0.000 1.038 290 V CB -0.707 30.752 31.823 -0.606 0.000 0.651 290 V HN 0.555 nan 8.190 nan 0.000 0.450 291 E N 0.974 120.882 120.200 -0.486 0.000 2.058 291 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 291 E C 2.215 178.661 176.600 -0.257 0.000 0.997 291 E CA 1.959 58.102 56.400 -0.428 0.000 0.801 291 E CB -0.210 29.145 29.700 -0.576 0.000 0.746 291 E HN 0.511 nan 8.360 nan 0.000 0.450 292 A N 1.050 123.723 122.820 -0.246 0.000 1.877 292 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 292 A C 2.606 180.089 177.584 -0.169 0.000 1.186 292 A CA 1.686 53.614 52.037 -0.182 0.000 0.620 292 A CB -0.821 18.041 19.000 -0.230 0.000 0.822 292 A HN 0.209 nan 8.150 nan 0.000 0.443 293 V N 0.144 119.917 119.914 -0.236 0.000 2.233 293 V HA -0.339 3.781 4.120 -0.000 0.000 0.247 293 V C 2.778 178.788 176.094 -0.140 0.000 1.050 293 V CA 2.523 64.696 62.300 -0.212 0.000 1.010 293 V CB -0.939 30.738 31.823 -0.245 0.000 0.637 293 V HN 0.751 nan 8.190 nan 0.000 0.444 294 Q N 0.618 120.329 119.800 -0.149 0.000 2.096 294 Q HA -0.288 4.051 4.340 -0.000 0.000 0.208 294 Q C 2.021 177.965 176.000 -0.093 0.000 0.993 294 Q CA 2.551 58.284 55.803 -0.116 0.000 0.862 294 Q CB -0.477 28.183 28.738 -0.130 0.000 0.915 294 Q HN 0.714 nan 8.270 nan 0.000 0.416 295 E N -0.545 119.608 120.200 -0.079 0.000 2.051 295 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 295 E C 2.024 178.615 176.600 -0.016 0.000 0.991 295 E CA 1.465 57.828 56.400 -0.062 0.000 0.799 295 E CB -0.178 29.555 29.700 0.055 0.000 0.748 295 E HN 0.469 nan 8.360 nan 0.000 0.449 296 I N 0.498 121.130 120.570 0.104 0.000 2.315 296 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 296 I C 2.244 178.370 176.117 0.015 0.000 1.117 296 I CA 0.939 62.336 61.300 0.162 0.000 1.404 296 I CB -0.160 37.886 38.000 0.076 0.000 1.071 296 I HN 0.099 nan 8.210 nan 0.000 0.419 297 T N -0.122 114.400 114.554 -0.053 0.000 2.803 297 T HA -0.231 4.119 4.350 -0.000 0.000 0.269 297 T C 1.782 176.420 174.700 -0.104 0.000 1.052 297 T CA 1.408 63.455 62.100 -0.089 0.000 1.136 297 T CB -0.169 68.660 68.868 -0.065 0.000 0.864 297 T HN 0.432 nan 8.240 nan 0.000 0.467 298 E N -0.400 119.745 120.200 -0.093 0.000 2.033 298 E HA -0.112 4.237 4.350 -0.000 0.000 0.189 298 E C 2.002 178.533 176.600 -0.115 0.000 0.979 298 E CA 0.570 56.905 56.400 -0.109 0.000 0.802 298 E CB -0.184 29.433 29.700 -0.137 0.000 0.763 298 E HN 0.521 nan 8.360 nan 0.000 0.449 299 Y N 1.321 121.468 120.300 -0.255 0.000 2.114 299 Y HA -0.296 4.254 4.550 -0.001 0.000 0.282 299 Y C 2.002 177.803 175.900 -0.164 0.000 1.165 299 Y CA 1.756 59.724 58.100 -0.222 0.000 1.148 299 Y CB -0.848 37.521 38.460 -0.153 0.000 0.972 299 Y HN 0.135 nan 8.280 nan 0.000 0.504 300 A N 0.643 123.274 122.820 -0.314 0.000 1.869 300 A HA -0.325 3.995 4.320 -0.000 0.000 0.218 300 A C 2.218 179.479 177.584 -0.539 0.000 1.203 300 A CA 2.636 54.304 52.037 -0.616 0.000 0.638 300 A CB -0.838 17.670 19.000 -0.820 0.000 0.831 300 A HN 0.577 nan 8.150 nan 0.000 0.450 301 K N 0.299 120.523 120.400 -0.293 0.000 2.228 301 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 301 K C 2.168 178.736 176.600 -0.054 0.000 1.045 301 K CA 1.588 57.840 56.287 -0.058 0.000 0.931 301 K CB -0.287 32.206 32.500 -0.012 0.000 0.727 301 K HN 0.661 nan 8.250 nan 0.000 0.458 302 S N 0.854 116.465 115.700 -0.149 0.000 2.489 302 S HA 0.002 4.472 4.470 -0.000 0.000 0.228 302 S C 0.827 175.422 174.600 -0.008 0.000 0.995 302 S CA -0.155 58.001 58.200 -0.073 0.000 0.934 302 S CB -0.357 62.759 63.200 -0.140 0.000 0.771 302 S HN 0.149 nan 8.310 nan 0.000 0.522 303 I N 3.342 123.816 120.570 -0.160 0.000 2.578 303 I HA 0.172 4.341 4.170 -0.000 0.000 0.286 303 I C -2.396 173.734 176.117 0.021 0.000 1.126 303 I CA -1.917 59.329 61.300 -0.091 0.000 1.380 303 I CB -0.033 37.871 38.000 -0.159 0.000 1.408 303 I HN 0.039 nan 8.210 nan 0.000 0.532 304 P HA -0.077 nan 4.420 nan 0.000 0.257 304 P C 0.951 178.263 177.300 0.020 0.000 1.162 304 P CA 1.088 64.168 63.100 -0.033 0.000 0.762 304 P CB 0.454 32.081 31.700 -0.122 0.000 0.753 305 G N 3.257 112.078 108.800 0.036 0.000 2.358 305 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.224 305 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.224 305 G C 0.984 175.927 174.900 0.072 0.000 1.073 305 G CA 0.209 45.333 45.100 0.039 0.000 0.635 305 G HN 0.490 nan 8.290 nan 0.000 0.509 306 F N 2.450 122.380 119.950 -0.033 0.000 2.115 306 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 306 F C 2.773 178.558 175.800 -0.025 0.000 1.092 306 F CA 3.562 61.544 58.000 -0.030 0.000 1.245 306 F CB -0.146 38.828 39.000 -0.042 0.000 0.995 306 F HN 0.582 nan 8.300 nan 0.000 0.481 307 V N -1.706 118.304 119.914 0.159 0.000 2.970 307 V HA -0.142 3.978 4.120 -0.000 0.000 0.260 307 V C 1.675 177.736 176.094 -0.055 0.000 1.100 307 V CA 1.908 64.240 62.300 0.053 0.000 1.122 307 V CB -0.902 30.981 31.823 0.100 0.000 0.721 307 V HN 0.352 nan 8.190 nan 0.000 0.483 308 N N 0.605 119.270 118.700 -0.058 0.000 2.463 308 N HA 0.236 4.976 4.740 -0.000 0.000 0.181 308 N C 0.734 176.182 175.510 -0.103 0.000 1.078 308 N CA 0.320 53.333 53.050 -0.063 0.000 0.902 308 N CB -0.103 38.362 38.487 -0.037 0.000 0.970 308 N HN 0.494 nan 8.380 nan 0.000 0.451 309 L N 0.826 121.944 121.223 -0.175 0.000 2.474 309 L HA 0.054 4.394 4.340 -0.000 0.000 0.259 309 L C 0.723 177.488 176.870 -0.176 0.000 1.232 309 L CA -0.543 54.183 54.840 -0.191 0.000 0.821 309 L CB 0.136 42.019 42.059 -0.293 0.000 1.108 309 L HN 0.026 nan 8.230 nan 0.000 0.495 310 D N 0.117 120.435 120.400 -0.137 0.000 2.525 310 D HA -0.069 4.571 4.640 -0.000 0.000 0.235 310 D C 0.992 177.213 176.300 -0.131 0.000 1.137 310 D CA 0.241 54.178 54.000 -0.105 0.000 0.868 310 D CB 0.788 41.541 40.800 -0.079 0.000 1.180 310 D HN 0.444 nan 8.370 nan 0.000 0.465 311 L N 4.380 125.545 121.223 -0.096 0.000 2.043 311 L HA -0.242 4.097 4.340 -0.000 0.000 0.212 311 L C 1.673 178.500 176.870 -0.073 0.000 1.075 311 L CA 1.375 56.163 54.840 -0.087 0.000 0.752 311 L CB -0.300 41.731 42.059 -0.047 0.000 0.891 311 L HN 0.544 nan 8.230 nan 0.000 0.432 312 N N 0.098 118.766 118.700 -0.052 0.000 2.104 312 N HA -0.213 4.527 4.740 -0.000 0.000 0.190 312 N C 1.344 176.834 175.510 -0.034 0.000 1.024 312 N CA 1.844 54.877 53.050 -0.028 0.000 0.853 312 N CB -0.460 38.016 38.487 -0.019 0.000 1.008 312 N HN 0.478 nan 8.380 nan 0.000 0.424 313 D N 1.423 121.778 120.400 -0.074 0.000 2.097 313 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 313 D C 2.081 178.312 176.300 -0.116 0.000 0.989 313 D CA 0.839 54.787 54.000 -0.086 0.000 0.827 313 D CB -0.367 40.360 40.800 -0.121 0.000 0.966 313 D HN 0.354 nan 8.370 nan 0.000 0.456 314 Q N 0.288 119.932 119.800 -0.260 0.000 2.062 314 Q HA -0.159 4.181 4.340 -0.000 0.000 0.209 314 Q C 2.419 178.476 176.000 0.095 0.000 0.996 314 Q CA 1.377 56.961 55.803 -0.366 0.000 0.859 314 Q CB -0.249 28.256 28.738 -0.387 0.000 0.920 314 Q HN 0.176 nan 8.270 nan 0.000 0.415 315 V N 0.307 120.254 119.914 0.055 0.000 2.287 315 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 315 V C 2.260 178.428 176.094 0.123 0.000 1.053 315 V CA 2.232 64.589 62.300 0.095 0.000 1.027 315 V CB -0.867 30.989 31.823 0.054 0.000 0.646 315 V HN 0.439 nan 8.190 nan 0.000 0.447 316 T N 0.136 114.758 114.554 0.113 0.000 2.833 316 T HA -0.072 4.278 4.350 -0.000 0.000 0.269 316 T C 1.821 176.656 174.700 0.224 0.000 1.054 316 T CA 1.296 63.503 62.100 0.177 0.000 1.135 316 T CB -0.244 68.689 68.868 0.109 0.000 0.869 316 T HN 0.308 nan 8.240 nan 0.000 0.466 317 L N 0.201 121.539 121.223 0.191 0.000 2.056 317 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 317 L C 2.414 179.417 176.870 0.222 0.000 1.078 317 L CA 1.122 56.102 54.840 0.233 0.000 0.749 317 L CB -0.537 41.742 42.059 0.367 0.000 0.901 317 L HN 0.265 nan 8.230 nan 0.000 0.433 318 L N -0.154 121.200 121.223 0.219 0.000 2.056 318 L HA -0.205 4.134 4.340 -0.000 0.000 0.207 318 L C 2.744 179.649 176.870 0.058 0.000 1.078 318 L CA 1.161 56.063 54.840 0.103 0.000 0.749 318 L CB -0.442 41.671 42.059 0.089 0.000 0.901 318 L HN 0.237 nan 8.230 nan 0.000 0.433 319 K N -0.224 120.226 120.400 0.084 0.000 2.044 319 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 319 K C 1.942 178.477 176.600 -0.108 0.000 1.049 319 K CA 2.016 58.289 56.287 -0.023 0.000 0.927 319 K CB -0.141 32.361 32.500 0.003 0.000 0.713 319 K HN 0.227 nan 8.250 nan 0.000 0.443 320 Y N -1.084 119.221 120.300 0.009 0.000 2.497 320 Y HA 0.187 4.737 4.550 -0.000 0.000 0.265 320 Y C 2.213 178.112 175.900 -0.000 0.000 1.111 320 Y CA 0.575 58.681 58.100 0.010 0.000 1.288 320 Y CB 0.098 38.569 38.460 0.019 0.000 1.082 320 Y HN 0.174 nan 8.280 nan 0.000 0.536 321 G N -0.738 108.140 108.800 0.130 0.000 2.426 321 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.214 321 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.214 321 G C 1.800 176.673 174.900 -0.045 0.000 1.156 321 G CA 0.746 45.869 45.100 0.039 0.000 0.802 321 G HN 0.190 nan 8.290 nan 0.000 0.534 322 V N 0.981 120.848 119.914 -0.078 0.000 2.233 322 V HA -0.331 3.789 4.120 -0.000 0.000 0.252 322 V C 2.573 178.455 176.094 -0.353 0.000 1.063 322 V CA 2.660 64.835 62.300 -0.207 0.000 1.032 322 V CB -0.607 31.065 31.823 -0.251 0.000 0.645 322 V HN 0.527 nan 8.190 nan 0.000 0.446 323 H N -0.406 118.474 119.070 -0.316 0.000 2.428 323 H HA -0.043 4.513 4.556 -0.000 0.000 0.296 323 H C 2.303 177.322 175.328 -0.514 0.000 1.062 323 H CA 1.375 57.123 56.048 -0.499 0.000 1.350 323 H CB -0.038 29.516 29.762 -0.347 0.000 1.403 323 H HN 0.555 nan 8.280 nan 0.000 0.533 324 E N 0.332 120.456 120.200 -0.127 0.000 2.110 324 E HA -0.144 4.205 4.350 -0.000 0.000 0.193 324 E C 1.897 178.398 176.600 -0.166 0.000 0.988 324 E CA 1.133 57.478 56.400 -0.093 0.000 0.804 324 E CB -0.015 29.655 29.700 -0.050 0.000 0.745 324 E HN 0.535 nan 8.360 nan 0.000 0.458 325 I N 0.977 121.425 120.570 -0.204 0.000 2.286 325 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 325 I C 2.473 178.440 176.117 -0.250 0.000 1.104 325 I CA 0.720 61.908 61.300 -0.187 0.000 1.397 325 I CB -0.217 37.688 38.000 -0.159 0.000 1.072 325 I HN 0.055 nan 8.210 nan 0.000 0.417 326 I N 0.328 120.653 120.570 -0.409 0.000 2.091 326 I HA -0.357 3.812 4.170 -0.000 0.000 0.239 326 I C 2.533 178.460 176.117 -0.315 0.000 1.061 326 I CA 1.925 62.946 61.300 -0.465 0.000 1.317 326 I CB -0.501 37.057 38.000 -0.736 0.000 1.031 326 I HN 0.174 nan 8.210 nan 0.000 0.401 327 Y N 0.606 120.838 120.300 -0.113 0.000 2.352 327 Y HA -0.167 4.383 4.550 -0.001 0.000 0.292 327 Y C 2.802 178.722 175.900 0.033 0.000 1.136 327 Y CA 1.011 59.067 58.100 -0.072 0.000 1.227 327 Y CB -1.712 36.648 38.460 -0.166 0.000 0.991 327 Y HN 0.158 nan 8.280 nan 0.000 0.545 328 T N 0.019 114.628 114.554 0.092 0.000 2.701 328 T HA -0.177 4.173 4.350 -0.000 0.000 0.263 328 T C 1.951 176.716 174.700 0.109 0.000 1.040 328 T CA 1.724 63.873 62.100 0.081 0.000 1.147 328 T CB -0.302 68.619 68.868 0.088 0.000 0.865 328 T HN 0.293 nan 8.240 nan 0.000 0.426 329 M N 0.339 119.951 119.600 0.020 0.000 2.288 329 M HA 0.107 4.587 4.480 -0.000 0.000 0.266 329 M C 2.219 178.525 176.300 0.010 0.000 1.072 329 M CA 0.744 56.035 55.300 -0.015 0.000 1.132 329 M CB -0.458 32.018 32.600 -0.207 0.000 1.386 329 M HN 0.134 nan 8.290 nan 0.000 0.432 330 L N 1.213 122.446 121.223 0.017 0.000 2.127 330 L HA -0.088 4.252 4.340 -0.000 0.000 0.211 330 L C 2.500 179.404 176.870 0.057 0.000 1.089 330 L CA 1.820 56.678 54.840 0.030 0.000 0.757 330 L CB -0.709 41.393 42.059 0.071 0.000 0.899 330 L HN 0.212 nan 8.230 nan 0.000 0.434 331 A N -1.849 121.040 122.820 0.115 0.000 2.015 331 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 331 A C 2.359 180.022 177.584 0.131 0.000 1.163 331 A CA 1.563 53.676 52.037 0.127 0.000 0.646 331 A CB -0.715 18.382 19.000 0.163 0.000 0.806 331 A HN 0.494 nan 8.150 nan 0.000 0.448 332 S N -0.106 115.672 115.700 0.130 0.000 2.419 332 S HA -0.063 4.407 4.470 -0.000 0.000 0.233 332 S C 1.363 176.028 174.600 0.109 0.000 1.016 332 S CA 1.337 59.608 58.200 0.120 0.000 0.974 332 S CB -0.324 62.943 63.200 0.112 0.000 0.786 332 S HN 0.586 nan 8.310 nan 0.000 0.492 333 L N -0.103 121.177 121.223 0.095 0.000 2.607 333 L HA 0.333 4.673 4.340 -0.000 0.000 0.228 333 L C 0.398 177.352 176.870 0.140 0.000 1.123 333 L CA -0.039 54.867 54.840 0.110 0.000 0.890 333 L CB -0.392 41.714 42.059 0.078 0.000 1.103 333 L HN 0.219 nan 8.230 nan 0.000 0.468 334 M N 0.808 120.491 119.600 0.138 0.000 2.654 334 M HA 0.395 4.875 4.480 -0.000 0.000 0.310 334 M C -0.667 175.789 176.300 0.259 0.000 1.211 334 M CA -0.518 54.904 55.300 0.203 0.000 0.947 334 M CB 1.955 34.636 32.600 0.134 0.000 1.647 334 M HN 0.089 nan 8.290 nan 0.000 0.481 335 N N -0.939 117.969 118.700 0.347 0.000 2.825 335 N HA 0.314 5.054 4.740 -0.000 0.000 0.253 335 N C -0.360 175.308 175.510 0.263 0.000 1.426 335 N CA -0.856 52.358 53.050 0.273 0.000 0.851 335 N CB 0.744 39.388 38.487 0.261 0.000 1.470 335 N HN 0.283 nan 8.380 nan 0.000 0.517 336 K N -0.211 120.284 120.400 0.159 0.000 2.144 336 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 336 K C -0.071 176.520 176.600 -0.016 0.000 1.047 336 K CA 1.816 58.149 56.287 0.077 0.000 0.927 336 K CB -0.462 32.066 32.500 0.047 0.000 0.716 336 K HN 0.690 nan 8.250 nan 0.000 0.454 337 D N -1.102 119.344 120.400 0.077 0.000 2.360 337 D HA 0.120 4.760 4.640 -0.000 0.000 0.210 337 D C 1.075 177.395 176.300 0.034 0.000 1.047 337 D CA 0.485 54.517 54.000 0.054 0.000 0.854 337 D CB 0.846 41.744 40.800 0.163 0.000 0.936 337 D HN 0.260 nan 8.370 nan 0.000 0.514 338 G N -0.257 108.599 108.800 0.094 0.000 2.321 338 G HA2 0.367 4.327 3.960 -0.000 0.000 0.296 338 G HA3 0.367 4.327 3.960 -0.000 0.000 0.296 338 G C -2.136 172.722 174.900 -0.070 0.000 1.287 338 G CA -0.340 44.627 45.100 -0.221 0.000 0.846 338 G HN 0.066 nan 8.290 nan 0.000 0.508 339 V N -0.100 119.546 119.914 -0.446 0.000 2.925 339 V HA 0.734 4.854 4.120 -0.000 0.000 0.311 339 V C -0.481 175.485 176.094 -0.212 0.000 1.104 339 V CA -0.891 61.305 62.300 -0.173 0.000 0.954 339 V CB 1.685 33.448 31.823 -0.100 0.000 1.022 339 V HN 0.824 nan 8.190 nan 0.000 0.427 340 L N 6.454 127.719 121.223 0.070 0.000 2.439 340 L HA 0.505 4.844 4.340 -0.000 0.000 0.269 340 L C 0.123 177.058 176.870 0.108 0.000 1.179 340 L CA 0.144 55.087 54.840 0.171 0.000 0.828 340 L CB 0.962 43.147 42.059 0.210 0.000 1.106 340 L HN 0.710 nan 8.230 nan 0.000 0.467 341 I N -1.916 118.741 120.570 0.145 0.000 3.042 341 I HA 0.520 4.689 4.170 -0.000 0.000 0.310 341 I C -0.109 176.120 176.117 0.187 0.000 1.117 341 I CA -0.895 60.496 61.300 0.153 0.000 1.003 341 I CB 2.156 40.257 38.000 0.169 0.000 1.228 341 I HN 0.545 nan 8.210 nan 0.000 0.443 342 S N 2.593 118.415 115.700 0.203 0.000 3.527 342 S HA -0.164 4.306 4.470 -0.000 0.000 0.409 342 S C 0.437 175.127 174.600 0.150 0.000 0.900 342 S CA 1.305 59.623 58.200 0.197 0.000 1.320 342 S CB -1.478 61.888 63.200 0.277 0.000 0.915 342 S HN 1.007 nan 8.310 nan 0.000 0.575 343 E N -1.283 118.992 120.200 0.126 0.000 2.735 343 E HA -0.309 4.041 4.350 -0.000 0.000 0.261 343 E C 1.192 177.855 176.600 0.106 0.000 1.137 343 E CA 1.255 57.717 56.400 0.102 0.000 0.754 343 E CB -1.692 28.061 29.700 0.089 0.000 1.352 343 E HN 1.534 nan 8.360 nan 0.000 0.430 344 G N -0.819 108.057 108.800 0.126 0.000 2.279 344 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.223 344 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.223 344 G C 0.782 175.770 174.900 0.146 0.000 1.015 344 G CA 0.326 45.506 45.100 0.134 0.000 0.621 344 G HN 0.346 nan 8.290 nan 0.000 0.506 345 Q N 0.527 120.411 119.800 0.139 0.000 2.248 345 Q HA 0.150 4.490 4.340 -0.000 0.000 0.208 345 Q C 1.624 177.734 176.000 0.183 0.000 0.984 345 Q CA 1.264 57.153 55.803 0.143 0.000 0.875 345 Q CB -0.090 28.727 28.738 0.131 0.000 0.910 345 Q HN 0.745 nan 8.270 nan 0.000 0.433 346 G N -0.823 108.100 108.800 0.206 0.000 2.685 346 G HA2 0.544 4.504 3.960 -0.000 0.000 0.298 346 G HA3 0.544 4.504 3.960 -0.000 0.000 0.298 346 G C -1.788 173.295 174.900 0.305 0.000 1.277 346 G CA -0.605 44.643 45.100 0.247 0.000 0.986 346 G HN 0.132 nan 8.290 nan 0.000 0.487 347 F N 0.698 120.715 119.950 0.111 0.000 2.915 347 F HA 0.551 5.078 4.527 -0.000 0.000 0.350 347 F C -0.502 175.360 175.800 0.104 0.000 1.248 347 F CA -0.887 57.175 58.000 0.102 0.000 1.084 347 F CB 1.745 40.786 39.000 0.068 0.000 1.391 347 F HN 0.425 nan 8.300 nan 0.000 0.548 348 M N 5.478 124.991 119.600 -0.145 0.000 2.209 348 M HA 0.368 4.848 4.480 -0.000 0.000 0.355 348 M C -0.283 175.923 176.300 -0.156 0.000 1.171 348 M CA -0.195 55.084 55.300 -0.035 0.000 1.069 348 M CB 1.265 33.915 32.600 0.084 0.000 1.622 348 M HN 0.658 nan 8.290 nan 0.000 0.459 349 T N 4.184 118.776 114.554 0.063 0.000 2.930 349 T HA 0.069 4.419 4.350 -0.000 0.000 0.306 349 T C 1.129 175.875 174.700 0.076 0.000 1.045 349 T CA -0.226 61.928 62.100 0.090 0.000 1.134 349 T CB 0.772 69.780 68.868 0.232 0.000 0.961 349 T HN 0.752 nan 8.240 nan 0.000 0.545 350 R N 1.424 121.837 120.500 -0.145 0.000 2.152 350 R HA -0.122 4.217 4.340 -0.000 0.000 0.232 350 R C 1.871 178.106 176.300 -0.109 0.000 1.117 350 R CA 1.445 57.306 56.100 -0.399 0.000 0.981 350 R CB 0.005 29.621 30.300 -1.141 0.000 0.870 350 R HN 0.623 nan 8.270 nan 0.000 0.451 351 E N -0.193 120.002 120.200 -0.009 0.000 2.112 351 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 351 E C 1.416 178.100 176.600 0.139 0.000 0.979 351 E CA 0.975 57.410 56.400 0.059 0.000 0.814 351 E CB -0.297 29.452 29.700 0.081 0.000 0.762 351 E HN 0.348 nan 8.360 nan 0.000 0.460 352 F N 0.751 120.738 119.950 0.062 0.000 2.102 352 F HA -0.127 4.400 4.527 -0.001 0.000 0.298 352 F C 1.669 177.525 175.800 0.092 0.000 1.105 352 F CA 1.356 59.400 58.000 0.073 0.000 1.239 352 F CB -0.382 38.659 39.000 0.069 0.000 0.991 352 F HN 0.015 nan 8.300 nan 0.000 0.474 353 L N 0.296 121.552 121.223 0.055 0.000 2.042 353 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 353 L C 2.525 179.428 176.870 0.055 0.000 1.076 353 L CA 2.066 56.932 54.840 0.042 0.000 0.749 353 L CB -0.794 41.413 42.059 0.246 0.000 0.893 353 L HN 0.135 nan 8.230 nan 0.000 0.432 354 K N 0.107 120.545 120.400 0.063 0.000 2.365 354 K HA -0.110 4.210 4.320 -0.000 0.000 0.199 354 K C 1.926 178.537 176.600 0.019 0.000 1.045 354 K CA 1.172 57.495 56.287 0.060 0.000 0.962 354 K CB 0.090 32.617 32.500 0.045 0.000 0.759 354 K HN 0.318 nan 8.250 nan 0.000 0.469 355 S N -0.022 115.659 115.700 -0.032 0.000 2.575 355 S HA 0.154 4.624 4.470 -0.000 0.000 0.215 355 S C 0.570 175.122 174.600 -0.080 0.000 0.966 355 S CA -0.588 57.587 58.200 -0.042 0.000 0.911 355 S CB -0.319 62.866 63.200 -0.025 0.000 0.780 355 S HN 0.119 nan 8.310 nan 0.000 0.514 356 L N 1.853 123.022 121.223 -0.091 0.000 2.476 356 L HA 0.284 4.624 4.340 -0.000 0.000 0.264 356 L C 1.302 178.199 176.870 0.046 0.000 1.224 356 L CA -0.762 54.045 54.840 -0.055 0.000 0.821 356 L CB 0.227 42.307 42.059 0.034 0.000 1.101 356 L HN 0.243 nan 8.230 nan 0.000 0.488 357 R N 1.614 122.157 120.500 0.072 0.000 2.474 357 R HA -0.143 4.197 4.340 -0.000 0.000 0.290 357 R C 0.905 177.285 176.300 0.133 0.000 0.918 357 R CA -0.127 56.046 56.100 0.121 0.000 1.130 357 R CB 0.436 30.846 30.300 0.183 0.000 0.881 357 R HN 0.555 nan 8.270 nan 0.000 0.416 358 K N 3.956 124.388 120.400 0.054 0.000 2.450 358 K HA -0.252 4.068 4.320 -0.000 0.000 0.211 358 K C -0.822 175.743 176.600 -0.058 0.000 0.957 358 K CA 2.551 58.836 56.287 -0.003 0.000 0.914 358 K CB -1.740 30.749 32.500 -0.019 0.000 1.105 358 K HN 0.634 nan 8.250 nan 0.000 0.505 359 P HA -0.019 nan 4.420 nan 0.000 0.214 359 P C 1.673 178.791 177.300 -0.304 0.000 1.163 359 P CA 0.987 63.909 63.100 -0.297 0.000 0.881 359 P CB -0.274 31.148 31.700 -0.463 0.000 0.775 360 F N 1.311 121.183 119.950 -0.130 0.000 2.154 360 F HA -0.103 4.424 4.527 -0.000 0.000 0.301 360 F C 2.704 178.530 175.800 0.043 0.000 1.087 360 F CA 1.672 59.576 58.000 -0.160 0.000 1.274 360 F CB -1.969 36.825 39.000 -0.342 0.000 1.009 360 F HN -0.008 nan 8.300 nan 0.000 0.485 361 G N 0.097 109.016 108.800 0.199 0.000 2.517 361 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.222 361 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.222 361 G C 0.332 175.309 174.900 0.128 0.000 1.109 361 G CA 1.469 46.655 45.100 0.144 0.000 0.746 361 G HN 0.521 nan 8.290 nan 0.000 0.576 362 D N -1.811 118.612 120.400 0.037 0.000 2.892 362 D HA 0.324 4.964 4.640 -0.000 0.000 0.291 362 D C 0.614 176.885 176.300 -0.048 0.000 1.341 362 D CA -0.728 53.271 54.000 -0.002 0.000 0.844 362 D CB -0.044 40.705 40.800 -0.086 0.000 1.093 362 D HN 0.158 nan 8.370 nan 0.000 0.480 363 F N 0.224 120.261 119.950 0.144 0.000 2.505 363 F HA 0.236 4.762 4.527 -0.001 0.000 0.289 363 F C 1.862 177.796 175.800 0.223 0.000 1.101 363 F CA 0.532 58.646 58.000 0.190 0.000 1.446 363 F CB 0.266 39.488 39.000 0.370 0.000 1.123 363 F HN 0.017 nan 8.300 nan 0.000 0.564 364 M N -0.999 118.863 119.600 0.437 0.000 2.534 364 M HA 0.040 4.520 4.480 -0.000 0.000 0.263 364 M C 1.921 178.403 176.300 0.302 0.000 1.152 364 M CA 0.655 56.129 55.300 0.291 0.000 1.145 364 M CB -0.742 32.030 32.600 0.287 0.000 1.333 364 M HN -0.028 nan 8.290 nan 0.000 0.477 365 E N 1.661 122.051 120.200 0.317 0.000 2.086 365 E HA -0.150 4.200 4.350 -0.000 0.000 0.200 365 E C -0.912 175.830 176.600 0.237 0.000 1.012 365 E CA 1.957 58.539 56.400 0.303 0.000 0.812 365 E CB -1.279 28.522 29.700 0.168 0.000 0.743 365 E HN 0.246 nan 8.360 nan 0.000 0.453 366 P HA -0.114 nan 4.420 nan 0.000 0.222 366 P C 0.726 178.086 177.300 0.099 0.000 1.147 366 P CA 1.299 64.455 63.100 0.093 0.000 0.790 366 P CB 0.158 31.871 31.700 0.021 0.000 0.780 367 K N -0.620 119.814 120.400 0.056 0.000 2.031 367 K HA -0.010 4.309 4.320 -0.000 0.000 0.205 367 K C 1.903 178.577 176.600 0.123 0.000 1.049 367 K CA 1.175 57.470 56.287 0.013 0.000 0.939 367 K CB -1.163 31.256 32.500 -0.135 0.000 0.717 367 K HN 0.012 nan 8.250 nan 0.000 0.438 368 F N 1.898 121.922 119.950 0.122 0.000 2.126 368 F HA -0.177 4.350 4.527 -0.001 0.000 0.299 368 F C 1.973 177.838 175.800 0.107 0.000 1.096 368 F CA 1.467 59.531 58.000 0.106 0.000 1.255 368 F CB -0.319 38.729 39.000 0.081 0.000 0.997 368 F HN 0.150 nan 8.300 nan 0.000 0.479 369 E N -0.905 119.481 120.200 0.309 0.000 2.110 369 E HA -0.246 4.103 4.350 -0.000 0.000 0.193 369 E C 2.098 178.829 176.600 0.218 0.000 0.988 369 E CA 1.359 57.888 56.400 0.215 0.000 0.804 369 E CB -0.488 29.314 29.700 0.170 0.000 0.745 369 E HN 0.418 nan 8.360 nan 0.000 0.458 370 F N 1.737 121.743 119.950 0.093 0.000 2.113 370 F HA -0.113 4.414 4.527 -0.000 0.000 0.297 370 F C 2.237 178.121 175.800 0.140 0.000 1.103 370 F CA 1.362 59.410 58.000 0.081 0.000 1.248 370 F CB -0.488 38.519 39.000 0.011 0.000 0.999 370 F HN -0.075 nan 8.300 nan 0.000 0.475 371 A N 0.106 122.920 122.820 -0.009 0.000 1.908 371 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 371 A C 2.338 179.921 177.584 -0.002 0.000 1.181 371 A CA 2.120 54.125 52.037 -0.053 0.000 0.627 371 A CB -1.462 17.596 19.000 0.097 0.000 0.818 371 A HN 0.300 nan 8.150 nan 0.000 0.445 372 V N -0.013 119.942 119.914 0.069 0.000 2.343 372 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 372 V C 2.474 178.570 176.094 0.005 0.000 1.051 372 V CA 2.468 64.804 62.300 0.059 0.000 1.036 372 V CB -0.650 31.226 31.823 0.088 0.000 0.654 372 V HN 0.580 nan 8.190 nan 0.000 0.451 373 K N -0.861 119.534 120.400 -0.009 0.000 2.007 373 K HA -0.106 4.213 4.320 -0.000 0.000 0.206 373 K C 2.108 178.663 176.600 -0.076 0.000 1.047 373 K CA 1.576 57.850 56.287 -0.022 0.000 0.937 373 K CB -0.370 32.144 32.500 0.024 0.000 0.718 373 K HN 0.356 nan 8.250 nan 0.000 0.438 374 F N 2.918 122.643 119.950 -0.375 0.000 2.134 374 F HA -0.179 4.348 4.527 0.000 0.000 0.299 374 F C 1.633 177.273 175.800 -0.266 0.000 1.097 374 F CA 1.418 59.154 58.000 -0.441 0.000 1.264 374 F CB -0.138 38.300 39.000 -0.937 0.000 1.001 374 F HN 0.038 nan 8.300 nan 0.000 0.479 375 N N 0.551 119.173 118.700 -0.131 0.000 2.453 375 N HA -0.077 4.663 4.740 -0.000 0.000 0.183 375 N C 1.905 177.317 175.510 -0.163 0.000 1.041 375 N CA 0.960 53.928 53.050 -0.136 0.000 0.900 375 N CB -0.568 37.912 38.487 -0.012 0.000 0.961 375 N HN 0.392 nan 8.380 nan 0.000 0.443 376 A N 0.911 123.640 122.820 -0.152 0.000 2.019 376 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 376 A C 2.131 179.612 177.584 -0.171 0.000 1.164 376 A CA 0.724 52.688 52.037 -0.122 0.000 0.644 376 A CB -0.562 18.384 19.000 -0.089 0.000 0.805 376 A HN 0.246 nan 8.150 nan 0.000 0.449 377 L N -1.107 119.943 121.223 -0.288 0.000 2.456 377 L HA -0.077 4.263 4.340 -0.000 0.000 0.224 377 L C 0.393 177.093 176.870 -0.285 0.000 1.148 377 L CA 0.748 55.388 54.840 -0.332 0.000 0.825 377 L CB -0.709 41.036 42.059 -0.523 0.000 0.937 377 L HN 0.474 nan 8.230 nan 0.000 0.450 378 E N 0.414 120.481 120.200 -0.222 0.000 2.360 378 E HA -0.213 4.137 4.350 -0.000 0.000 0.238 378 E C -0.194 176.348 176.600 -0.098 0.000 1.186 378 E CA 0.017 56.346 56.400 -0.117 0.000 0.719 378 E CB -1.440 28.236 29.700 -0.041 0.000 1.236 378 E HN 0.440 nan 8.360 nan 0.000 0.386 379 L N 0.893 121.984 121.223 -0.221 0.000 2.453 379 L HA 0.268 4.607 4.340 -0.000 0.000 0.261 379 L C 0.878 177.713 176.870 -0.057 0.000 1.179 379 L CA -0.140 54.592 54.840 -0.180 0.000 0.813 379 L CB 0.384 42.248 42.059 -0.326 0.000 1.110 379 L HN 0.164 nan 8.230 nan 0.000 0.466 380 D N -1.538 118.851 120.400 -0.018 0.000 2.467 380 D HA 0.154 4.793 4.640 -0.000 0.000 0.245 380 D C 0.287 176.522 176.300 -0.110 0.000 1.038 380 D CA -0.649 53.327 54.000 -0.040 0.000 1.038 380 D CB 0.786 41.556 40.800 -0.050 0.000 1.278 380 D HN 0.343 nan 8.370 nan 0.000 0.564 381 D N -0.220 120.117 120.400 -0.106 0.000 2.154 381 D HA -0.242 4.398 4.640 -0.000 0.000 0.190 381 D C 1.956 177.931 176.300 -0.541 0.000 1.003 381 D CA 2.604 56.453 54.000 -0.252 0.000 0.849 381 D CB -0.409 40.477 40.800 0.143 0.000 0.942 381 D HN 0.541 nan 8.370 nan 0.000 0.446 382 S N 0.630 115.939 115.700 -0.651 0.000 2.419 382 S HA -0.162 4.308 4.470 -0.000 0.000 0.233 382 S C 1.446 175.869 174.600 -0.296 0.000 1.016 382 S CA 1.127 58.880 58.200 -0.745 0.000 0.974 382 S CB -0.053 62.522 63.200 -1.042 0.000 0.786 382 S HN 0.115 nan 8.310 nan 0.000 0.492 383 D N 2.197 122.474 120.400 -0.205 0.000 2.106 383 D HA 0.063 4.703 4.640 -0.000 0.000 0.203 383 D C 2.082 178.384 176.300 0.004 0.000 0.977 383 D CA 1.083 55.046 54.000 -0.062 0.000 0.844 383 D CB -0.596 40.177 40.800 -0.045 0.000 1.002 383 D HN 0.375 nan 8.370 nan 0.000 0.461 384 L N 1.146 122.347 121.223 -0.037 0.000 2.189 384 L HA -0.188 4.151 4.340 -0.000 0.000 0.214 384 L C 2.549 179.471 176.870 0.086 0.000 1.097 384 L CA 0.964 55.873 54.840 0.115 0.000 0.764 384 L CB -0.505 41.610 42.059 0.093 0.000 0.900 384 L HN -0.031 nan 8.230 nan 0.000 0.436 385 A N 0.796 123.519 122.820 -0.162 0.000 1.858 385 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 385 A C 2.187 179.948 177.584 0.295 0.000 1.190 385 A CA 1.779 53.835 52.037 0.032 0.000 0.617 385 A CB -0.651 18.365 19.000 0.026 0.000 0.827 385 A HN 0.397 nan 8.150 nan 0.000 0.443 386 I N -1.987 118.725 120.570 0.236 0.000 2.493 386 I HA -0.152 4.018 4.170 -0.000 0.000 0.254 386 I C 2.307 178.613 176.117 0.314 0.000 1.160 386 I CA 1.147 62.607 61.300 0.267 0.000 1.445 386 I CB -0.365 37.755 38.000 0.201 0.000 1.086 386 I HN 0.390 nan 8.210 nan 0.000 0.433 387 F N 1.812 121.861 119.950 0.165 0.000 2.259 387 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 387 F C 2.233 178.145 175.800 0.186 0.000 1.088 387 F CA 1.216 59.321 58.000 0.175 0.000 1.358 387 F CB -0.011 39.094 39.000 0.176 0.000 1.040 387 F HN -0.129 nan 8.300 nan 0.000 0.505 388 I N 0.483 121.147 120.570 0.156 0.000 2.546 388 I HA -0.147 4.023 4.170 -0.000 0.000 0.255 388 I C 2.588 178.794 176.117 0.147 0.000 1.163 388 I CA 1.262 62.609 61.300 0.078 0.000 1.457 388 I CB -2.033 36.086 38.000 0.198 0.000 1.092 388 I HN 0.222 nan 8.210 nan 0.000 0.434 389 A N 0.299 123.274 122.820 0.257 0.000 1.930 389 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 389 A C 2.486 180.117 177.584 0.078 0.000 1.176 389 A CA 0.967 53.111 52.037 0.177 0.000 0.632 389 A CB -0.718 18.398 19.000 0.193 0.000 0.819 389 A HN 0.200 nan 8.150 nan 0.000 0.445 390 V N 0.430 120.383 119.914 0.065 0.000 2.407 390 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 390 V C 2.378 178.445 176.094 -0.045 0.000 1.055 390 V CA 1.903 64.229 62.300 0.043 0.000 1.049 390 V CB -0.614 31.273 31.823 0.106 0.000 0.662 390 V HN 0.564 nan 8.190 nan 0.000 0.455 391 I N -0.611 119.855 120.570 -0.173 0.000 2.252 391 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 391 I C 2.261 178.341 176.117 -0.061 0.000 1.102 391 I CA 1.709 62.896 61.300 -0.187 0.000 1.385 391 I CB -0.255 37.553 38.000 -0.320 0.000 1.064 391 I HN 0.239 nan 8.210 nan 0.000 0.414 392 I N 0.336 120.891 120.570 -0.025 0.000 2.163 392 I HA -0.241 3.929 4.170 -0.000 0.000 0.240 392 I C 1.381 177.546 176.117 0.081 0.000 1.081 392 I CA 0.927 62.241 61.300 0.024 0.000 1.353 392 I CB -0.137 37.852 38.000 -0.019 0.000 1.054 392 I HN 0.134 nan 8.210 nan 0.000 0.407 393 L N 1.797 123.072 121.223 0.086 0.000 2.858 393 L HA 0.009 4.349 4.340 -0.000 0.000 0.243 393 L C 1.536 178.444 176.870 0.063 0.000 1.416 393 L CA 0.564 55.468 54.840 0.107 0.000 1.182 393 L CB -1.328 40.794 42.059 0.105 0.000 1.564 393 L HN 0.241 nan 8.230 nan 0.000 0.436 394 S N 0.714 116.442 115.700 0.047 0.000 2.412 394 S HA 0.138 4.607 4.470 -0.000 0.000 0.199 394 S C 1.606 176.212 174.600 0.010 0.000 1.099 394 S CA 1.301 59.514 58.200 0.020 0.000 1.243 394 S CB 0.127 63.330 63.200 0.005 0.000 0.996 394 S HN 0.714 nan 8.310 nan 0.000 0.402 395 G N 0.195 108.988 108.800 -0.011 0.000 2.705 395 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.193 395 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.193 395 G C 0.048 174.922 174.900 -0.044 0.000 1.015 395 G CA 0.398 45.486 45.100 -0.021 0.000 0.743 395 G HN 0.505 nan 8.290 nan 0.000 0.476 396 D N 1.113 121.481 120.400 -0.053 0.000 2.340 396 D HA 0.225 4.865 4.640 -0.000 0.000 0.217 396 D C 1.065 177.280 176.300 -0.140 0.000 1.081 396 D CA -0.339 53.617 54.000 -0.072 0.000 0.842 396 D CB 0.315 41.087 40.800 -0.048 0.000 0.934 396 D HN 0.134 nan 8.370 nan 0.000 0.511 397 R N 1.857 122.248 120.500 -0.182 0.000 2.522 397 R HA 0.146 4.486 4.340 -0.000 0.000 0.284 397 R C -2.393 173.660 176.300 -0.412 0.000 1.032 397 R CA -1.745 54.120 56.100 -0.392 0.000 1.049 397 R CB -0.735 29.375 30.300 -0.317 0.000 0.956 397 R HN 0.024 nan 8.270 nan 0.000 0.422 398 P HA 0.047 nan 4.420 nan 0.000 0.260 398 P C 0.711 177.898 177.300 -0.187 0.000 1.207 398 P CA 0.857 63.773 63.100 -0.307 0.000 0.780 398 P CB 0.472 32.032 31.700 -0.234 0.000 0.789 399 G N 2.654 111.397 108.800 -0.095 0.000 2.307 399 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.210 399 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.210 399 G C 0.062 174.941 174.900 -0.036 0.000 1.005 399 G CA -0.604 44.474 45.100 -0.037 0.000 0.634 399 G HN 0.450 nan 8.290 nan 0.000 0.496 400 L N 1.539 122.727 121.223 -0.058 0.000 2.653 400 L HA 0.048 4.388 4.340 -0.000 0.000 0.288 400 L C 2.147 178.995 176.870 -0.036 0.000 1.243 400 L CA 0.130 54.943 54.840 -0.045 0.000 0.906 400 L CB 0.310 42.336 42.059 -0.055 0.000 1.154 400 L HN 0.254 nan 8.230 nan 0.000 0.498 401 L N 2.686 123.889 121.223 -0.033 0.000 2.071 401 L HA -0.006 4.334 4.340 -0.000 0.000 0.201 401 L C 0.582 177.434 176.870 -0.030 0.000 1.076 401 L CA 1.112 55.934 54.840 -0.029 0.000 0.755 401 L CB -0.157 41.885 42.059 -0.029 0.000 0.915 401 L HN 0.686 nan 8.230 nan 0.000 0.445 402 N N -0.316 118.362 118.700 -0.036 0.000 2.621 402 N HA 0.183 4.922 4.740 -0.000 0.000 0.237 402 N C 0.494 175.984 175.510 -0.033 0.000 0.997 402 N CA -0.349 52.681 53.050 -0.033 0.000 0.918 402 N CB 2.314 40.779 38.487 -0.036 0.000 1.122 402 N HN -0.117 nan 8.380 nan 0.000 0.510 403 V N 2.141 122.039 119.914 -0.027 0.000 2.548 403 V HA -0.179 3.941 4.120 -0.000 0.000 0.249 403 V C 2.437 178.522 176.094 -0.015 0.000 1.055 403 V CA 1.421 63.708 62.300 -0.022 0.000 1.065 403 V CB -0.303 31.508 31.823 -0.021 0.000 0.681 403 V HN 0.649 nan 8.190 nan 0.000 0.462 404 K N 0.614 121.006 120.400 -0.013 0.000 2.026 404 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 404 K C -0.030 176.566 176.600 -0.008 0.000 1.048 404 K CA 1.840 58.122 56.287 -0.008 0.000 0.929 404 K CB -1.112 31.383 32.500 -0.008 0.000 0.713 404 K HN 0.425 nan 8.250 nan 0.000 0.439 405 P HA -0.163 nan 4.420 nan 0.000 0.218 405 P C 1.476 178.769 177.300 -0.011 0.000 1.148 405 P CA 1.397 64.487 63.100 -0.017 0.000 0.822 405 P CB -0.096 31.586 31.700 -0.030 0.000 0.784 406 I N 0.236 120.798 120.570 -0.013 0.000 2.353 406 I HA -0.159 4.010 4.170 -0.000 0.000 0.248 406 I C 2.431 178.559 176.117 0.018 0.000 1.119 406 I CA 1.344 62.645 61.300 0.002 0.000 1.417 406 I CB -0.620 37.377 38.000 -0.005 0.000 1.078 406 I HN -0.040 nan 8.210 nan 0.000 0.421 407 E N 0.606 120.814 120.200 0.013 0.000 2.216 407 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 407 E C 1.388 178.004 176.600 0.026 0.000 0.988 407 E CA 0.725 57.138 56.400 0.021 0.000 0.834 407 E CB -0.036 29.673 29.700 0.015 0.000 0.772 407 E HN 0.460 nan 8.360 nan 0.000 0.479 408 D N 0.908 121.319 120.400 0.019 0.000 2.178 408 D HA -0.091 4.549 4.640 -0.000 0.000 0.202 408 D C 1.966 178.282 176.300 0.027 0.000 0.974 408 D CA 0.795 54.806 54.000 0.020 0.000 0.841 408 D CB 0.041 40.847 40.800 0.010 0.000 0.953 408 D HN 0.219 nan 8.370 nan 0.000 0.478 409 I N 0.593 121.181 120.570 0.030 0.000 2.235 409 I HA -0.216 3.954 4.170 -0.000 0.000 0.241 409 I C 2.635 178.784 176.117 0.054 0.000 1.085 409 I CA 0.727 62.051 61.300 0.040 0.000 1.378 409 I CB -0.265 37.764 38.000 0.049 0.000 1.076 409 I HN -0.069 nan 8.210 nan 0.000 0.415 410 Q N 0.987 120.823 119.800 0.060 0.000 2.181 410 Q HA -0.284 4.056 4.340 -0.000 0.000 0.205 410 Q C 1.569 177.618 176.000 0.082 0.000 0.980 410 Q CA 2.115 57.962 55.803 0.073 0.000 0.862 410 Q CB -0.009 28.769 28.738 0.066 0.000 0.905 410 Q HN 0.441 nan 8.270 nan 0.000 0.429 411 D N -0.036 120.404 120.400 0.067 0.000 2.104 411 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 411 D C 1.573 177.915 176.300 0.070 0.000 0.994 411 D CA 1.415 55.458 54.000 0.071 0.000 0.830 411 D CB -0.248 40.583 40.800 0.052 0.000 0.959 411 D HN 0.281 nan 8.370 nan 0.000 0.452 412 N N -0.314 118.419 118.700 0.055 0.000 2.120 412 N HA -0.066 4.673 4.740 -0.000 0.000 0.188 412 N C 1.711 177.259 175.510 0.063 0.000 1.024 412 N CA 0.772 53.850 53.050 0.047 0.000 0.852 412 N CB -0.154 38.353 38.487 0.033 0.000 1.003 412 N HN 0.126 nan 8.380 nan 0.000 0.424 413 L N 0.052 121.323 121.223 0.080 0.000 2.012 413 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 413 L C 2.246 179.196 176.870 0.135 0.000 1.073 413 L CA 0.923 55.827 54.840 0.106 0.000 0.748 413 L CB -0.567 41.560 42.059 0.114 0.000 0.891 413 L HN 0.250 nan 8.230 nan 0.000 0.431 414 L N -0.803 120.513 121.223 0.156 0.000 2.042 414 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 414 L C 2.733 179.680 176.870 0.128 0.000 1.076 414 L CA 1.361 56.342 54.840 0.236 0.000 0.749 414 L CB -0.496 41.723 42.059 0.267 0.000 0.893 414 L HN 0.349 nan 8.230 nan 0.000 0.432 415 Q N -0.532 119.308 119.800 0.065 0.000 2.096 415 Q HA -0.229 4.110 4.340 -0.000 0.000 0.204 415 Q C 2.376 178.354 176.000 -0.037 0.000 0.982 415 Q CA 1.782 57.577 55.803 -0.013 0.000 0.850 415 Q CB -0.169 28.573 28.738 0.007 0.000 0.901 415 Q HN 0.573 nan 8.270 nan 0.000 0.422 416 A N 0.412 123.243 122.820 0.018 0.000 1.933 416 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 416 A C 1.938 179.536 177.584 0.023 0.000 1.175 416 A CA 1.200 53.253 52.037 0.027 0.000 0.628 416 A CB -0.576 18.463 19.000 0.064 0.000 0.814 416 A HN 0.413 nan 8.150 nan 0.000 0.444 417 L N -0.078 121.182 121.223 0.062 0.000 2.156 417 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 417 L C 2.156 178.981 176.870 -0.077 0.000 1.095 417 L CA 2.468 57.363 54.840 0.093 0.000 0.770 417 L CB -0.510 41.717 42.059 0.281 0.000 0.914 417 L HN 0.604 nan 8.230 nan 0.000 0.439 418 E N -0.714 119.276 120.200 -0.350 0.000 2.015 418 E HA -0.258 4.092 4.350 -0.000 0.000 0.191 418 E C 2.173 178.576 176.600 -0.327 0.000 0.991 418 E CA 1.451 57.410 56.400 -0.734 0.000 0.802 418 E CB -0.294 28.808 29.700 -0.997 0.000 0.759 418 E HN 0.387 nan 8.360 nan 0.000 0.447 419 L N 1.491 122.593 121.223 -0.201 0.000 2.042 419 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 419 L C 2.463 179.292 176.870 -0.069 0.000 1.076 419 L CA 2.186 56.959 54.840 -0.111 0.000 0.749 419 L CB -0.981 41.036 42.059 -0.070 0.000 0.893 419 L HN 0.233 nan 8.230 nan 0.000 0.432 420 Q N -0.178 119.592 119.800 -0.048 0.000 1.985 420 Q HA -0.228 4.112 4.340 -0.000 0.000 0.207 420 Q C 2.174 178.178 176.000 0.005 0.000 0.996 420 Q CA 2.580 58.373 55.803 -0.017 0.000 0.851 420 Q CB -0.790 27.950 28.738 0.003 0.000 0.921 420 Q HN 0.611 nan 8.270 nan 0.000 0.418 421 L N 0.061 121.292 121.223 0.013 0.000 2.129 421 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 421 L C 2.475 179.385 176.870 0.067 0.000 1.087 421 L CA 1.799 56.681 54.840 0.069 0.000 0.757 421 L CB -0.487 41.585 42.059 0.022 0.000 0.896 421 L HN 0.244 nan 8.230 nan 0.000 0.434 422 K N 0.023 120.419 120.400 -0.006 0.000 2.025 422 K HA -0.103 4.216 4.320 -0.000 0.000 0.207 422 K C 2.106 178.702 176.600 -0.006 0.000 1.049 422 K CA 1.089 57.370 56.287 -0.009 0.000 0.933 422 K CB -0.158 32.317 32.500 -0.042 0.000 0.714 422 K HN 0.218 nan 8.250 nan 0.000 0.438 423 L N 0.842 122.052 121.223 -0.021 0.000 2.056 423 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 423 L C 2.196 179.030 176.870 -0.060 0.000 1.078 423 L CA 0.960 55.779 54.840 -0.035 0.000 0.749 423 L CB -0.396 41.641 42.059 -0.036 0.000 0.901 423 L HN 0.197 nan 8.230 nan 0.000 0.433 424 N N -1.120 117.543 118.700 -0.062 0.000 2.376 424 N HA -0.102 4.638 4.740 -0.000 0.000 0.177 424 N C 0.652 175.921 175.510 -0.401 0.000 1.024 424 N CA 0.911 53.846 53.050 -0.193 0.000 0.893 424 N CB 0.275 38.678 38.487 -0.139 0.000 0.980 424 N HN 0.309 nan 8.380 nan 0.000 0.439 425 H N -1.304 117.733 119.070 -0.056 0.000 2.535 425 H HA 0.244 4.799 4.556 -0.001 0.000 0.232 425 H C -1.870 173.434 175.328 -0.039 0.000 1.405 425 H CA -1.303 54.715 56.048 -0.051 0.000 1.224 425 H CB 1.395 31.122 29.762 -0.058 0.000 1.763 425 H HN 0.196 nan 8.280 nan 0.000 0.529 426 P HA -0.254 nan 4.420 nan 0.000 0.217 426 P C 1.814 179.126 177.300 0.019 0.000 1.158 426 P CA 1.546 64.653 63.100 0.011 0.000 0.887 426 P CB 0.368 32.060 31.700 -0.014 0.000 0.792 427 E N -0.542 119.669 120.200 0.018 0.000 2.427 427 E HA -0.020 4.330 4.350 -0.000 0.000 0.196 427 E C 0.468 177.082 176.600 0.024 0.000 1.028 427 E CA 0.583 56.992 56.400 0.016 0.000 0.864 427 E CB -0.883 28.821 29.700 0.007 0.000 0.813 427 E HN 0.034 nan 8.360 nan 0.000 0.514 428 S N 1.190 116.917 115.700 0.046 0.000 2.642 428 S HA 0.188 4.658 4.470 -0.000 0.000 0.309 428 S C -0.334 174.274 174.600 0.013 0.000 1.125 428 S CA -0.365 57.850 58.200 0.025 0.000 1.055 428 S CB -0.122 63.092 63.200 0.022 0.000 1.157 428 S HN 0.227 nan 8.310 nan 0.000 0.513 429 S N 3.479 119.184 115.700 0.008 0.000 2.516 429 S HA 0.181 4.651 4.470 -0.000 0.000 0.282 429 S C 0.554 175.162 174.600 0.012 0.000 1.286 429 S CA 0.253 58.461 58.200 0.013 0.000 1.066 429 S CB 0.024 63.230 63.200 0.011 0.000 0.884 429 S HN 0.845 nan 8.310 nan 0.000 0.491 430 Q N 2.092 121.912 119.800 0.034 0.000 2.465 430 Q HA -0.168 4.172 4.340 -0.000 0.000 0.248 430 Q C 0.471 176.490 176.000 0.033 0.000 0.819 430 Q CA 0.858 56.690 55.803 0.048 0.000 1.219 430 Q CB -2.089 26.665 28.738 0.026 0.000 1.472 430 Q HN 0.758 nan 8.270 nan 0.000 0.630 431 L N -0.606 120.624 121.223 0.013 0.000 2.042 431 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 431 L C 1.701 178.581 176.870 0.017 0.000 1.076 431 L CA 2.461 57.272 54.840 -0.049 0.000 0.749 431 L CB -0.536 41.445 42.059 -0.130 0.000 0.893 431 L HN 0.472 nan 8.230 nan 0.000 0.432 432 F N 0.540 120.446 119.950 -0.075 0.000 2.063 432 F HA -0.299 4.228 4.527 -0.000 0.000 0.298 432 F C 2.294 178.086 175.800 -0.014 0.000 1.109 432 F CA 1.860 59.838 58.000 -0.037 0.000 1.212 432 F CB -1.044 37.954 39.000 -0.004 0.000 0.973 432 F HN 0.167 nan 8.300 nan 0.000 0.480 433 A N 0.170 122.939 122.820 -0.085 0.000 1.897 433 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 433 A C 2.280 179.795 177.584 -0.114 0.000 1.181 433 A CA 1.578 53.500 52.037 -0.191 0.000 0.620 433 A CB -0.641 18.316 19.000 -0.072 0.000 0.821 433 A HN 0.456 nan 8.150 nan 0.000 0.443 434 K N -0.748 119.613 120.400 -0.065 0.000 2.063 434 K HA -0.147 4.172 4.320 -0.000 0.000 0.208 434 K C 1.939 178.504 176.600 -0.059 0.000 1.048 434 K CA 1.432 57.687 56.287 -0.053 0.000 0.928 434 K CB -0.446 32.016 32.500 -0.062 0.000 0.713 434 K HN 0.408 nan 8.250 nan 0.000 0.442 435 L N 1.650 122.804 121.223 -0.114 0.000 1.976 435 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 435 L C 1.996 178.848 176.870 -0.031 0.000 1.071 435 L CA 1.513 56.255 54.840 -0.162 0.000 0.746 435 L CB -0.537 41.337 42.059 -0.309 0.000 0.890 435 L HN 0.115 nan 8.230 nan 0.000 0.432 436 L N -0.685 120.503 121.223 -0.058 0.000 2.189 436 L HA -0.280 4.060 4.340 -0.000 0.000 0.214 436 L C 2.573 179.482 176.870 0.065 0.000 1.097 436 L CA 1.383 56.234 54.840 0.018 0.000 0.764 436 L CB -0.571 41.352 42.059 -0.226 0.000 0.900 436 L HN 0.515 nan 8.230 nan 0.000 0.436 437 Q N -0.721 119.100 119.800 0.035 0.000 2.311 437 Q HA -0.105 4.235 4.340 -0.000 0.000 0.203 437 Q C 1.924 178.004 176.000 0.135 0.000 0.954 437 Q CA 0.457 56.298 55.803 0.063 0.000 0.885 437 Q CB 0.132 28.891 28.738 0.035 0.000 0.963 437 Q HN 0.303 nan 8.270 nan 0.000 0.471 438 K N 0.626 121.148 120.400 0.203 0.000 2.360 438 K HA -0.036 4.283 4.320 -0.000 0.000 0.201 438 K C 1.692 178.478 176.600 0.310 0.000 1.046 438 K CA 0.841 57.328 56.287 0.333 0.000 0.945 438 K CB -0.076 32.727 32.500 0.504 0.000 0.750 438 K HN 0.324 nan 8.250 nan 0.000 0.464 439 M N -0.132 119.634 119.600 0.276 0.000 2.279 439 M HA -0.154 4.326 4.480 -0.000 0.000 0.264 439 M C 2.185 178.542 176.300 0.095 0.000 1.062 439 M CA 1.375 56.790 55.300 0.192 0.000 1.099 439 M CB -0.270 32.430 32.600 0.166 0.000 1.394 439 M HN 0.066 nan 8.290 nan 0.000 0.426 440 T N -0.156 114.455 114.554 0.095 0.000 2.770 440 T HA -0.145 4.205 4.350 -0.000 0.000 0.263 440 T C 1.434 176.158 174.700 0.041 0.000 1.039 440 T CA 1.375 63.511 62.100 0.059 0.000 1.142 440 T CB -0.186 68.718 68.868 0.059 0.000 0.868 440 T HN 0.357 nan 8.240 nan 0.000 0.435 441 D N 0.829 121.273 120.400 0.073 0.000 2.123 441 D HA -0.082 4.558 4.640 -0.000 0.000 0.196 441 D C 2.192 178.396 176.300 -0.159 0.000 0.992 441 D CA 1.114 55.138 54.000 0.041 0.000 0.833 441 D CB -0.158 40.784 40.800 0.237 0.000 0.954 441 D HN 0.397 nan 8.370 nan 0.000 0.455 442 L N 0.764 121.849 121.223 -0.231 0.000 1.989 442 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 442 L C 2.730 179.523 176.870 -0.128 0.000 1.071 442 L CA 1.044 55.683 54.840 -0.334 0.000 0.749 442 L CB -0.375 41.564 42.059 -0.201 0.000 0.890 442 L HN -0.051 nan 8.230 nan 0.000 0.431 443 R N 0.202 120.677 120.500 -0.042 0.000 2.132 443 R HA -0.209 4.131 4.340 -0.000 0.000 0.233 443 R C 2.244 178.545 176.300 0.002 0.000 1.125 443 R CA 1.683 57.788 56.100 0.008 0.000 0.914 443 R CB -1.085 29.229 30.300 0.023 0.000 0.845 443 R HN 0.487 nan 8.270 nan 0.000 0.431 444 Q N 0.431 120.222 119.800 -0.014 0.000 2.096 444 Q HA -0.181 4.159 4.340 -0.000 0.000 0.208 444 Q C 2.378 178.356 176.000 -0.036 0.000 0.993 444 Q CA 1.601 57.394 55.803 -0.016 0.000 0.862 444 Q CB -0.638 28.091 28.738 -0.015 0.000 0.915 444 Q HN 0.479 nan 8.270 nan 0.000 0.416 445 I N 0.357 120.873 120.570 -0.090 0.000 2.194 445 I HA -0.270 3.899 4.170 -0.000 0.000 0.246 445 I C 2.415 178.493 176.117 -0.065 0.000 1.093 445 I CA 0.976 62.188 61.300 -0.147 0.000 1.355 445 I CB -0.452 37.347 38.000 -0.335 0.000 1.046 445 I HN 0.001 nan 8.210 nan 0.000 0.413 446 V N 0.454 120.391 119.914 0.038 0.000 2.332 446 V HA -0.310 3.809 4.120 -0.000 0.000 0.248 446 V C 2.492 178.662 176.094 0.127 0.000 1.055 446 V CA 2.515 64.918 62.300 0.171 0.000 1.038 446 V CB -0.874 31.058 31.823 0.182 0.000 0.651 446 V HN 0.482 nan 8.190 nan 0.000 0.450 447 T N -0.382 114.209 114.554 0.061 0.000 2.674 447 T HA -0.183 4.167 4.350 -0.000 0.000 0.265 447 T C 1.801 176.499 174.700 -0.004 0.000 1.039 447 T CA 1.662 63.779 62.100 0.027 0.000 1.150 447 T CB -0.269 68.607 68.868 0.013 0.000 0.864 447 T HN 0.613 nan 8.240 nan 0.000 0.427 448 E N 0.069 120.259 120.200 -0.016 0.000 2.130 448 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 448 E C 2.074 178.638 176.600 -0.061 0.000 0.998 448 E CA 1.336 57.702 56.400 -0.057 0.000 0.806 448 E CB -0.265 29.397 29.700 -0.063 0.000 0.738 448 E HN 0.587 nan 8.360 nan 0.000 0.459 449 H N 0.743 119.769 119.070 -0.074 0.000 2.293 449 H HA -0.093 4.462 4.556 -0.000 0.000 0.300 449 H C 2.111 177.398 175.328 -0.068 0.000 1.082 449 H CA 1.709 57.760 56.048 0.004 0.000 1.308 449 H CB -0.143 29.671 29.762 0.087 0.000 1.375 449 H HN -0.087 nan 8.280 nan 0.000 0.495 450 V N 0.751 120.614 119.914 -0.085 0.000 2.332 450 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 450 V C 2.322 178.287 176.094 -0.214 0.000 1.055 450 V CA 2.231 64.379 62.300 -0.254 0.000 1.038 450 V CB -0.570 31.150 31.823 -0.172 0.000 0.651 450 V HN 0.542 nan 8.190 nan 0.000 0.450 451 Q N -0.458 119.242 119.800 -0.166 0.000 2.002 451 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 451 Q C 2.343 178.206 176.000 -0.228 0.000 0.988 451 Q CA 1.882 57.584 55.803 -0.168 0.000 0.843 451 Q CB -0.359 28.291 28.738 -0.147 0.000 0.908 451 Q HN 0.528 nan 8.270 nan 0.000 0.420 452 L N 0.180 121.207 121.223 -0.326 0.000 2.043 452 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 452 L C 2.387 179.092 176.870 -0.274 0.000 1.075 452 L CA 0.645 55.186 54.840 -0.497 0.000 0.752 452 L CB -0.495 40.914 42.059 -1.083 0.000 0.891 452 L HN 0.241 nan 8.230 nan 0.000 0.432 453 L N -0.551 120.575 121.223 -0.161 0.000 1.989 453 L HA -0.236 4.104 4.340 -0.000 0.000 0.211 453 L C 2.777 179.569 176.870 -0.130 0.000 1.071 453 L CA 1.760 56.541 54.840 -0.097 0.000 0.749 453 L CB -0.808 41.080 42.059 -0.285 0.000 0.890 453 L HN 0.283 nan 8.230 nan 0.000 0.431 454 Q N -0.910 118.796 119.800 -0.158 0.000 2.197 454 Q HA -0.159 4.181 4.340 -0.000 0.000 0.207 454 Q C 2.270 178.199 176.000 -0.119 0.000 0.984 454 Q CA 1.599 57.328 55.803 -0.123 0.000 0.869 454 Q CB -0.571 28.098 28.738 -0.116 0.000 0.906 454 Q HN 0.430 nan 8.270 nan 0.000 0.426 455 V N 0.735 120.557 119.914 -0.154 0.000 2.548 455 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 455 V C 2.257 178.250 176.094 -0.168 0.000 1.055 455 V CA 1.007 63.208 62.300 -0.164 0.000 1.065 455 V CB -0.381 31.313 31.823 -0.214 0.000 0.681 455 V HN 0.261 nan 8.190 nan 0.000 0.462 456 I N 0.415 120.879 120.570 -0.177 0.000 2.252 456 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 456 I C 2.605 178.660 176.117 -0.104 0.000 1.102 456 I CA 1.496 62.680 61.300 -0.193 0.000 1.385 456 I CB -0.360 37.514 38.000 -0.210 0.000 1.064 456 I HN 0.294 nan 8.210 nan 0.000 0.414 457 K N 1.827 122.181 120.400 -0.076 0.000 2.242 457 K HA -0.232 4.088 4.320 -0.000 0.000 0.206 457 K C 1.755 178.332 176.600 -0.039 0.000 1.045 457 K CA 1.779 58.040 56.287 -0.043 0.000 0.930 457 K CB -0.117 32.358 32.500 -0.042 0.000 0.726 457 K HN 0.282 nan 8.250 nan 0.000 0.462 458 K N -1.060 119.306 120.400 -0.057 0.000 2.141 458 K HA 0.022 4.342 4.320 -0.000 0.000 0.202 458 K C 2.156 178.730 176.600 -0.044 0.000 1.045 458 K CA 1.324 57.583 56.287 -0.047 0.000 0.971 458 K CB -0.104 32.363 32.500 -0.056 0.000 0.795 458 K HN 0.401 nan 8.250 nan 0.000 0.459 459 T N -0.283 114.232 114.554 -0.065 0.000 2.788 459 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 459 T C 0.811 175.501 174.700 -0.016 0.000 1.044 459 T CA 1.042 63.111 62.100 -0.053 0.000 1.139 459 T CB -0.060 68.753 68.868 -0.093 0.000 0.867 459 T HN -0.064 nan 8.240 nan 0.000 0.454 460 E N 1.812 122.008 120.200 -0.008 0.000 2.376 460 E HA 0.318 4.667 4.350 -0.000 0.000 0.236 460 E C 1.084 177.702 176.600 0.030 0.000 0.962 460 E CA -0.194 56.230 56.400 0.040 0.000 0.768 460 E CB 0.785 30.550 29.700 0.107 0.000 1.236 460 E HN 0.468 nan 8.360 nan 0.000 0.431 461 T N -0.903 113.663 114.554 0.020 0.000 2.946 461 T HA -0.201 4.149 4.350 -0.000 0.000 0.271 461 T C 1.025 175.740 174.700 0.025 0.000 1.104 461 T CA 1.383 63.493 62.100 0.016 0.000 1.114 461 T CB -0.049 68.826 68.868 0.011 0.000 0.867 461 T HN 0.292 nan 8.240 nan 0.000 0.513 462 D N -0.016 120.406 120.400 0.036 0.000 2.346 462 D HA 0.168 4.808 4.640 -0.000 0.000 0.206 462 D C 0.843 177.173 176.300 0.050 0.000 1.001 462 D CA -0.252 53.771 54.000 0.039 0.000 0.871 462 D CB -0.546 40.277 40.800 0.039 0.000 0.943 462 D HN 0.421 nan 8.370 nan 0.000 0.518 463 M N 2.039 121.677 119.600 0.065 0.000 2.238 463 M HA 0.165 4.645 4.480 -0.000 0.000 0.350 463 M C -0.586 175.754 176.300 0.066 0.000 1.321 463 M CA 0.003 55.352 55.300 0.082 0.000 1.097 463 M CB 0.734 33.400 32.600 0.110 0.000 1.713 463 M HN 0.001 nan 8.290 nan 0.000 0.455 464 S N 6.105 121.849 115.700 0.074 0.000 2.667 464 S HA 0.513 4.983 4.470 -0.000 0.000 0.304 464 S C -0.684 173.970 174.600 0.091 0.000 1.135 464 S CA -1.120 57.119 58.200 0.066 0.000 1.125 464 S CB 0.688 63.918 63.200 0.049 0.000 0.996 464 S HN 0.809 nan 8.310 nan 0.000 0.474 465 L N 4.195 125.476 121.223 0.095 0.000 2.485 465 L HA 0.262 4.602 4.340 -0.000 0.000 0.275 465 L C 0.524 177.490 176.870 0.160 0.000 1.207 465 L CA 0.526 55.450 54.840 0.139 0.000 0.855 465 L CB -0.006 42.134 42.059 0.134 0.000 1.114 465 L HN 0.868 nan 8.230 nan 0.000 0.485 466 H N 6.142 125.267 119.070 0.092 0.000 2.764 466 H HA 0.160 4.715 4.556 -0.000 0.000 0.341 466 H C -1.974 173.390 175.328 0.060 0.000 1.072 466 H CA -1.603 54.487 56.048 0.071 0.000 1.444 466 H CB 1.222 31.024 29.762 0.066 0.000 1.458 466 H HN 0.508 nan 8.280 nan 0.000 0.572 467 P HA -0.243 nan 4.420 nan 0.000 0.214 467 P C 1.946 179.393 177.300 0.244 0.000 1.172 467 P CA 1.009 64.195 63.100 0.143 0.000 0.925 467 P CB 0.148 31.846 31.700 -0.003 0.000 0.793 468 L N -1.668 119.788 121.223 0.389 0.000 2.447 468 L HA -0.156 4.184 4.340 -0.000 0.000 0.225 468 L C 1.540 178.437 176.870 0.045 0.000 1.148 468 L CA 1.776 56.694 54.840 0.131 0.000 0.808 468 L CB -0.796 41.270 42.059 0.011 0.000 0.928 468 L HN 0.016 nan 8.230 nan 0.000 0.448 469 L N -1.025 120.271 121.223 0.120 0.000 2.357 469 L HA 0.018 4.358 4.340 -0.000 0.000 0.211 469 L C 2.547 179.507 176.870 0.150 0.000 1.075 469 L CA 1.076 55.977 54.840 0.101 0.000 0.830 469 L CB -0.440 41.727 42.059 0.180 0.000 0.996 469 L HN 0.199 nan 8.230 nan 0.000 0.467 470 Q N -0.752 119.148 119.800 0.167 0.000 2.172 470 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 470 Q C 1.849 177.906 176.000 0.096 0.000 0.964 470 Q CA 0.835 56.730 55.803 0.153 0.000 0.855 470 Q CB 0.095 28.902 28.738 0.116 0.000 0.918 470 Q HN 0.341 nan 8.270 nan 0.000 0.444 471 E N 1.011 121.247 120.200 0.060 0.000 2.072 471 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 471 E C 1.879 178.466 176.600 -0.021 0.000 0.985 471 E CA 0.784 57.199 56.400 0.024 0.000 0.801 471 E CB -0.032 29.681 29.700 0.022 0.000 0.750 471 E HN 0.365 nan 8.360 nan 0.000 0.452 472 I N 0.133 120.661 120.570 -0.070 0.000 2.142 472 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 472 I C 0.606 176.588 176.117 -0.225 0.000 1.078 472 I CA 0.747 61.932 61.300 -0.192 0.000 1.343 472 I CB -0.233 37.600 38.000 -0.279 0.000 1.046 472 I HN -0.017 nan 8.210 nan 0.000 0.405 473 Y N 1.458 121.719 120.300 -0.065 0.000 2.425 473 Y HA 0.193 4.743 4.550 -0.000 0.000 0.331 473 Y C 0.513 176.370 175.900 -0.072 0.000 1.157 473 Y CA 0.258 58.301 58.100 -0.094 0.000 1.372 473 Y CB 0.453 38.878 38.460 -0.058 0.000 1.253 473 Y HN -0.001 nan 8.280 nan 0.000 0.536 474 K N 0.603 121.078 120.400 0.125 0.000 1.763 474 K HA 0.502 4.822 4.320 -0.000 0.000 0.265 474 K C -1.484 175.142 176.600 0.045 0.000 0.886 474 K CA -0.680 55.642 56.287 0.058 0.000 0.737 474 K CB 0.994 33.510 32.500 0.026 0.000 2.312 474 K HN 0.517 nan 8.250 nan 0.000 0.831 475 D N -0.282 120.141 120.400 0.037 0.000 2.552 475 D HA 0.542 5.182 4.640 -0.000 0.000 0.239 475 D C -0.888 175.437 176.300 0.040 0.000 1.139 475 D CA -0.549 53.466 54.000 0.025 0.000 0.914 475 D CB 1.567 42.375 40.800 0.012 0.000 1.461 475 D HN 0.530 nan 8.370 nan 0.000 0.462 476 L N 0.000 121.242 121.223 0.031 0.000 2.949 476 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 476 L CA 0.000 54.863 54.840 0.039 0.000 0.813 476 L CB 0.000 42.081 42.059 0.037 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502