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 3ho0_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 0.000 176.597 176.600 -0.005 0.000 1.382 207 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 207 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 208 S N 2.463 118.158 115.700 -0.007 0.000 2.555 208 S HA 0.031 4.500 4.470 -0.001 0.000 0.230 208 S C 1.656 176.255 174.600 -0.003 0.000 0.978 208 S CA 0.663 58.858 58.200 -0.010 0.000 0.934 208 S CB 0.092 63.283 63.200 -0.015 0.000 0.766 208 S HN 0.553 nan 8.310 nan 0.000 0.533 209 A N 2.486 125.307 122.820 0.001 0.000 1.897 209 A HA -0.049 4.270 4.320 -0.001 0.000 0.215 209 A C 2.032 179.622 177.584 0.011 0.000 1.181 209 A CA 1.328 53.369 52.037 0.006 0.000 0.620 209 A CB -0.647 18.356 19.000 0.006 0.000 0.821 209 A HN 0.472 nan 8.150 nan 0.000 0.443 210 D N 0.130 120.535 120.400 0.008 0.000 2.144 210 D HA -0.099 4.540 4.640 -0.001 0.000 0.199 210 D C 1.997 178.306 176.300 0.014 0.000 0.984 210 D CA 0.995 55.002 54.000 0.010 0.000 0.834 210 D CB -0.182 40.620 40.800 0.004 0.000 0.955 210 D HN 0.440 nan 8.370 nan 0.000 0.465 211 L N 0.735 121.964 121.223 0.010 0.000 2.017 211 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 211 L C 2.588 179.473 176.870 0.025 0.000 1.073 211 L CA 0.985 55.833 54.840 0.013 0.000 0.745 211 L CB -0.341 41.718 42.059 -0.000 0.000 0.894 211 L HN -0.089 nan 8.230 nan 0.000 0.432 212 R N 0.255 120.768 120.500 0.021 0.000 2.127 212 R HA -0.113 4.227 4.340 -0.001 0.000 0.238 212 R C 2.241 178.572 176.300 0.052 0.000 1.134 212 R CA 1.455 57.573 56.100 0.030 0.000 0.975 212 R CB -0.988 29.324 30.300 0.020 0.000 0.865 212 R HN 0.396 nan 8.270 nan 0.000 0.447 213 A N 0.922 123.772 122.820 0.050 0.000 1.929 213 A HA -0.096 4.224 4.320 -0.001 0.000 0.216 213 A C 2.152 179.795 177.584 0.098 0.000 1.176 213 A CA 0.828 52.906 52.037 0.068 0.000 0.628 213 A CB -0.366 18.664 19.000 0.050 0.000 0.816 213 A HN 0.205 nan 8.150 nan 0.000 0.444 214 L N -0.306 120.961 121.223 0.073 0.000 2.093 214 L HA 0.026 4.366 4.340 -0.001 0.000 0.208 214 L C 2.571 179.529 176.870 0.146 0.000 1.085 214 L CA 1.916 56.802 54.840 0.077 0.000 0.755 214 L CB -0.832 41.245 42.059 0.030 0.000 0.904 214 L HN 0.331 nan 8.230 nan 0.000 0.435 215 A N -0.500 122.395 122.820 0.124 0.000 1.845 215 A HA -0.224 4.096 4.320 -0.001 0.000 0.215 215 A C 2.288 179.992 177.584 0.199 0.000 1.195 215 A CA 1.848 53.970 52.037 0.140 0.000 0.616 215 A CB -0.611 18.438 19.000 0.083 0.000 0.832 215 A HN 0.354 nan 8.150 nan 0.000 0.443 216 K N -0.692 119.815 120.400 0.177 0.000 2.034 216 K HA -0.237 4.083 4.320 -0.001 0.000 0.214 216 K C 1.877 178.608 176.600 0.219 0.000 1.051 216 K CA 2.177 58.585 56.287 0.201 0.000 0.931 216 K CB -0.756 31.831 32.500 0.144 0.000 0.715 216 K HN 0.813 nan 8.250 nan 0.000 0.446 217 H N -0.114 119.025 119.070 0.116 0.000 2.251 217 H HA -0.114 4.441 4.556 -0.001 0.000 0.294 217 H C 1.844 177.261 175.328 0.147 0.000 1.078 217 H CA 2.423 58.531 56.048 0.100 0.000 1.246 217 H CB -0.307 29.497 29.762 0.069 0.000 1.358 217 H HN 0.090 nan 8.280 nan 0.000 0.488 218 L N -0.699 120.774 121.223 0.416 0.000 2.043 218 L HA -0.260 4.079 4.340 -0.001 0.000 0.212 218 L C 2.452 179.586 176.870 0.440 0.000 1.075 218 L CA 1.599 56.700 54.840 0.436 0.000 0.752 218 L CB -0.650 41.646 42.059 0.395 0.000 0.891 218 L HN 0.424 nan 8.230 nan 0.000 0.432 219 Y N 0.912 121.327 120.300 0.191 0.000 2.224 219 Y HA -0.292 4.258 4.550 -0.000 0.000 0.289 219 Y C 2.211 178.228 175.900 0.194 0.000 1.146 219 Y CA 1.724 59.912 58.100 0.146 0.000 1.182 219 Y CB -0.473 38.029 38.460 0.071 0.000 0.983 219 Y HN 0.279 nan 8.280 nan 0.000 0.524 220 D N -0.958 119.454 120.400 0.020 0.000 2.117 220 D HA -0.147 4.493 4.640 -0.001 0.000 0.198 220 D C 2.022 178.283 176.300 -0.066 0.000 0.982 220 D CA 1.796 55.721 54.000 -0.125 0.000 0.828 220 D CB -0.016 40.713 40.800 -0.119 0.000 0.967 220 D HN 0.357 nan 8.370 nan 0.000 0.464 221 S N -1.139 114.575 115.700 0.023 0.000 2.461 221 S HA -0.101 4.369 4.470 -0.001 0.000 0.228 221 S C 1.716 176.427 174.600 0.186 0.000 1.005 221 S CA 0.262 58.505 58.200 0.071 0.000 0.942 221 S CB -0.538 62.715 63.200 0.089 0.000 0.776 221 S HN 0.424 nan 8.310 nan 0.000 0.514 222 Y N 2.471 122.862 120.300 0.151 0.000 2.163 222 Y HA -0.053 4.496 4.550 -0.000 0.000 0.288 222 Y C 1.946 177.869 175.900 0.038 0.000 1.136 222 Y CA 1.179 59.323 58.100 0.074 0.000 1.147 222 Y CB -0.267 38.286 38.460 0.155 0.000 0.987 222 Y HN 0.088 nan 8.280 nan 0.000 0.509 223 I N 0.778 121.385 120.570 0.063 0.000 2.361 223 I HA -0.252 3.918 4.170 -0.001 0.000 0.251 223 I C 1.892 177.938 176.117 -0.119 0.000 1.133 223 I CA 1.540 62.803 61.300 -0.062 0.000 1.413 223 I CB -1.059 36.844 38.000 -0.161 0.000 1.073 223 I HN 0.303 nan 8.210 nan 0.000 0.424 224 K N -0.031 120.292 120.400 -0.127 0.000 2.366 224 K HA 0.039 4.359 4.320 -0.001 0.000 0.198 224 K C 1.836 178.303 176.600 -0.221 0.000 1.044 224 K CA 0.674 56.876 56.287 -0.142 0.000 0.973 224 K CB 0.149 32.583 32.500 -0.111 0.000 0.767 224 K HN 0.144 nan 8.250 nan 0.000 0.475 225 S N -0.101 115.367 115.700 -0.387 0.000 2.505 225 S HA 0.196 4.665 4.470 -0.001 0.000 0.216 225 S C -0.289 173.797 174.600 -0.856 0.000 1.018 225 S CA -0.122 57.683 58.200 -0.659 0.000 0.911 225 S CB 0.323 62.985 63.200 -0.897 0.000 0.818 225 S HN 0.040 nan 8.310 nan 0.000 0.497 226 F N 1.526 121.314 119.950 -0.269 0.000 2.445 226 F HA 0.448 4.974 4.527 -0.001 0.000 0.348 226 F C -2.145 173.538 175.800 -0.195 0.000 1.125 226 F CA -2.506 55.325 58.000 -0.283 0.000 0.983 226 F CB 1.077 39.786 39.000 -0.486 0.000 1.198 226 F HN -0.142 nan 8.300 nan 0.000 0.436 227 P HA -0.121 nan 4.420 nan 0.000 0.217 227 P C 0.145 177.465 177.300 0.033 0.000 1.150 227 P CA 0.970 64.080 63.100 0.017 0.000 0.832 227 P CB 0.419 32.130 31.700 0.018 0.000 0.787 228 L N 0.757 122.006 121.223 0.043 0.000 2.371 228 L HA 0.281 4.621 4.340 -0.001 0.000 0.262 228 L C 0.238 177.126 176.870 0.031 0.000 1.054 228 L CA -0.679 54.185 54.840 0.040 0.000 0.924 228 L CB -0.566 41.518 42.059 0.043 0.000 1.295 228 L HN -0.099 nan 8.230 nan 0.000 0.441 229 T N -0.687 113.902 114.554 0.057 0.000 2.813 229 T HA 0.113 4.463 4.350 -0.001 0.000 0.297 229 T C 1.193 175.964 174.700 0.118 0.000 1.036 229 T CA -0.147 62.017 62.100 0.108 0.000 1.044 229 T CB 0.843 69.822 68.868 0.186 0.000 0.993 229 T HN 0.608 nan 8.240 nan 0.000 0.535 230 K N 0.700 121.195 120.400 0.159 0.000 2.103 230 K HA -0.121 4.198 4.320 -0.001 0.000 0.207 230 K C 2.430 179.096 176.600 0.111 0.000 1.048 230 K CA 1.281 57.644 56.287 0.127 0.000 0.930 230 K CB -0.833 31.748 32.500 0.135 0.000 0.716 230 K HN 0.747 nan 8.250 nan 0.000 0.444 231 A N 1.623 124.519 122.820 0.126 0.000 1.865 231 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 231 A C 2.059 179.694 177.584 0.085 0.000 1.191 231 A CA 2.020 54.118 52.037 0.102 0.000 0.623 231 A CB -0.592 18.479 19.000 0.118 0.000 0.826 231 A HN 0.414 nan 8.150 nan 0.000 0.444 232 K N -0.338 120.115 120.400 0.088 0.000 2.032 232 K HA -0.128 4.192 4.320 -0.001 0.000 0.209 232 K C 2.138 178.781 176.600 0.072 0.000 1.048 232 K CA 1.501 57.832 56.287 0.072 0.000 0.927 232 K CB -0.406 32.135 32.500 0.069 0.000 0.712 232 K HN 0.359 nan 8.250 nan 0.000 0.441 233 A N 1.468 124.337 122.820 0.081 0.000 1.892 233 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 233 A C 2.054 179.688 177.584 0.084 0.000 1.188 233 A CA 1.684 53.774 52.037 0.089 0.000 0.631 233 A CB -0.540 18.516 19.000 0.093 0.000 0.822 233 A HN 0.260 nan 8.150 nan 0.000 0.447 234 R N -0.182 120.363 120.500 0.076 0.000 2.092 234 R HA 0.003 4.343 4.340 -0.001 0.000 0.231 234 R C 2.370 178.697 176.300 0.047 0.000 1.119 234 R CA 1.408 57.546 56.100 0.063 0.000 0.970 234 R CB -1.695 28.638 30.300 0.056 0.000 0.864 234 R HN 0.537 nan 8.270 nan 0.000 0.440 235 A N 1.259 124.107 122.820 0.046 0.000 1.908 235 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 235 A C 2.335 179.936 177.584 0.028 0.000 1.181 235 A CA 1.438 53.496 52.037 0.035 0.000 0.627 235 A CB -0.550 18.473 19.000 0.039 0.000 0.818 235 A HN 0.223 nan 8.150 nan 0.000 0.445 236 I N -0.554 120.040 120.570 0.040 0.000 2.252 236 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 236 I C 2.237 178.358 176.117 0.007 0.000 1.102 236 I CA 0.983 62.303 61.300 0.033 0.000 1.385 236 I CB -0.337 37.700 38.000 0.061 0.000 1.064 236 I HN 0.263 nan 8.210 nan 0.000 0.414 237 L N 0.452 121.688 121.223 0.023 0.000 2.265 237 L HA -0.105 4.234 4.340 -0.001 0.000 0.215 237 L C 1.098 177.940 176.870 -0.047 0.000 1.117 237 L CA 0.876 55.709 54.840 -0.013 0.000 0.782 237 L CB -0.732 41.361 42.059 0.057 0.000 0.914 237 L HN 0.398 nan 8.230 nan 0.000 0.441 238 T N -3.247 111.295 114.554 -0.021 0.000 2.910 238 T HA 0.344 4.694 4.350 -0.001 0.000 0.323 238 T C 1.335 176.015 174.700 -0.033 0.000 1.091 238 T CA -0.190 61.893 62.100 -0.027 0.000 0.960 238 T CB 1.301 70.165 68.868 -0.008 0.000 1.024 238 T HN 0.229 nan 8.240 nan 0.000 0.509 239 G N 3.261 112.029 108.800 -0.054 0.000 2.697 239 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.223 239 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.223 239 G C 1.594 176.476 174.900 -0.029 0.000 1.083 239 G CA 0.386 45.457 45.100 -0.049 0.000 0.722 239 G HN 0.639 nan 8.290 nan 0.000 0.604 240 K N 0.189 120.576 120.400 -0.022 0.000 2.144 240 K HA -0.107 4.213 4.320 -0.001 0.000 0.209 240 K C 0.753 177.348 176.600 -0.008 0.000 1.047 240 K CA 1.125 57.404 56.287 -0.014 0.000 0.927 240 K CB -0.658 31.837 32.500 -0.008 0.000 0.716 240 K HN 0.328 nan 8.250 nan 0.000 0.454 241 T N 1.422 115.972 114.554 -0.006 0.000 2.929 241 T HA 0.132 4.482 4.350 -0.001 0.000 0.331 241 T C 0.669 175.369 174.700 -0.001 0.000 1.120 241 T CA -0.377 61.724 62.100 0.000 0.000 0.973 241 T CB 1.117 69.990 68.868 0.008 0.000 1.036 241 T HN 0.196 nan 8.240 nan 0.000 0.502 242 T N -1.287 113.266 114.554 -0.002 0.000 3.235 242 T HA 0.064 4.413 4.350 -0.001 0.000 0.251 242 T C 1.085 175.789 174.700 0.008 0.000 1.060 242 T CA -0.340 61.759 62.100 -0.000 0.000 0.949 242 T CB -0.111 68.755 68.868 -0.004 0.000 1.020 242 T HN 0.321 nan 8.240 nan 0.000 0.564 243 D N 1.894 122.301 120.400 0.011 0.000 2.271 243 D HA -0.049 4.590 4.640 -0.001 0.000 0.207 243 D C 0.662 176.974 176.300 0.020 0.000 0.983 243 D CA 1.137 55.146 54.000 0.015 0.000 0.878 243 D CB 0.177 40.986 40.800 0.016 0.000 0.920 243 D HN 0.522 nan 8.370 nan 0.000 0.479 244 K N 0.249 120.662 120.400 0.023 0.000 2.633 244 K HA 0.130 4.450 4.320 -0.001 0.000 0.320 244 K C -1.342 175.279 176.600 0.034 0.000 1.312 244 K CA -0.102 56.204 56.287 0.032 0.000 1.081 244 K CB 1.194 33.716 32.500 0.037 0.000 1.406 244 K HN -0.204 nan 8.250 nan 0.000 0.519 245 S N 2.906 118.625 115.700 0.031 0.000 2.601 245 S HA 0.448 4.918 4.470 -0.001 0.000 0.271 245 S C -1.972 172.661 174.600 0.055 0.000 1.305 245 S CA -0.872 57.342 58.200 0.023 0.000 1.022 245 S CB 0.764 63.966 63.200 0.003 0.000 0.940 245 S HN 0.441 nan 8.310 nan 0.000 0.525 246 P HA 0.376 nan 4.420 nan 0.000 0.282 246 P C -1.169 176.215 177.300 0.140 0.000 1.259 246 P CA -0.566 62.603 63.100 0.117 0.000 0.826 246 P CB 0.532 32.306 31.700 0.125 0.000 1.064 247 F N 1.496 121.485 119.950 0.065 0.000 2.404 247 F HA 0.309 4.836 4.527 -0.000 0.000 0.345 247 F C -0.420 175.441 175.800 0.101 0.000 1.110 247 F CA -0.469 57.564 58.000 0.054 0.000 1.130 247 F CB 0.929 39.947 39.000 0.029 0.000 1.129 247 F HN -0.014 nan 8.300 nan 0.000 0.500 248 V N 7.110 126.692 119.914 -0.554 0.000 2.509 248 V HA 0.293 4.412 4.120 -0.001 0.000 0.284 248 V C 0.153 176.140 176.094 -0.178 0.000 1.047 248 V CA -0.740 61.444 62.300 -0.194 0.000 0.952 248 V CB 1.350 33.102 31.823 -0.118 0.000 0.988 248 V HN 0.462 nan 8.190 nan 0.000 0.469 249 I N 6.375 126.959 120.570 0.022 0.000 2.354 249 I HA 0.313 4.483 4.170 -0.001 0.000 0.286 249 I C -0.078 175.964 176.117 -0.125 0.000 1.007 249 I CA -0.074 61.152 61.300 -0.124 0.000 1.167 249 I CB 0.729 38.612 38.000 -0.195 0.000 1.320 249 I HN 0.941 nan 8.210 nan 0.000 0.458 250 Y N 3.464 123.548 120.300 -0.360 0.000 2.767 250 Y HA 0.430 4.980 4.550 -0.000 0.000 0.254 250 Y C -0.516 175.250 175.900 -0.224 0.000 1.133 250 Y CA -0.812 57.160 58.100 -0.213 0.000 1.225 250 Y CB 0.449 38.867 38.460 -0.070 0.000 1.312 250 Y HN 0.514 nan 8.280 nan 0.000 0.560 251 D N -2.005 117.825 120.400 -0.949 0.000 2.827 251 D HA 0.083 4.722 4.640 -0.001 0.000 0.336 251 D C 0.445 176.444 176.300 -0.501 0.000 1.374 251 D CA -0.618 53.036 54.000 -0.576 0.000 0.794 251 D CB 0.166 40.634 40.800 -0.553 0.000 1.364 251 D HN -0.119 nan 8.370 nan 0.000 0.464 252 M N 0.296 119.798 119.600 -0.164 0.000 2.086 252 M HA -0.035 4.445 4.480 -0.001 0.000 0.261 252 M C 1.762 177.981 176.300 -0.136 0.000 1.067 252 M CA 1.972 57.222 55.300 -0.083 0.000 1.116 252 M CB -1.807 30.794 32.600 0.001 0.000 1.348 252 M HN 0.694 nan 8.290 nan 0.000 0.407 253 N N 0.938 119.544 118.700 -0.157 0.000 2.018 253 N HA -0.171 4.568 4.740 -0.001 0.000 0.196 253 N C 1.626 177.078 175.510 -0.096 0.000 1.043 253 N CA 2.929 55.913 53.050 -0.110 0.000 0.856 253 N CB -0.269 38.160 38.487 -0.098 0.000 1.042 253 N HN 0.379 nan 8.380 nan 0.000 0.423 254 S N -0.293 115.295 115.700 -0.187 0.000 2.419 254 S HA -0.147 4.323 4.470 -0.001 0.000 0.235 254 S C 1.951 176.562 174.600 0.019 0.000 1.019 254 S CA 0.993 59.176 58.200 -0.028 0.000 0.982 254 S CB -0.650 62.413 63.200 -0.228 0.000 0.789 254 S HN 0.377 nan 8.310 nan 0.000 0.490 255 L N 0.988 122.103 121.223 -0.179 0.000 2.093 255 L HA 0.182 4.522 4.340 -0.001 0.000 0.208 255 L C 2.428 179.229 176.870 -0.115 0.000 1.085 255 L CA 1.552 56.286 54.840 -0.176 0.000 0.755 255 L CB -0.654 41.289 42.059 -0.193 0.000 0.904 255 L HN 0.297 nan 8.230 nan 0.000 0.435 256 M N -1.795 117.757 119.600 -0.080 0.000 2.077 256 M HA -0.202 4.278 4.480 -0.001 0.000 0.261 256 M C 2.027 178.275 176.300 -0.087 0.000 1.070 256 M CA 1.580 56.841 55.300 -0.065 0.000 1.125 256 M CB -0.348 32.226 32.600 -0.042 0.000 1.339 256 M HN 0.215 nan 8.290 nan 0.000 0.409 257 M N -0.020 119.544 119.600 -0.060 0.000 2.549 257 M HA -0.053 4.427 4.480 -0.001 0.000 0.260 257 M C 2.141 178.217 176.300 -0.374 0.000 1.076 257 M CA 1.092 56.306 55.300 -0.143 0.000 1.090 257 M CB -1.430 31.177 32.600 0.012 0.000 1.418 257 M HN 0.419 nan 8.290 nan 0.000 0.486 258 G N 0.350 109.002 108.800 -0.247 0.000 2.421 258 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.216 258 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.216 258 G C 1.429 176.110 174.900 -0.365 0.000 1.171 258 G CA 0.324 45.223 45.100 -0.335 0.000 0.775 258 G HN 0.430 nan 8.290 nan 0.000 0.543 259 E N 0.643 120.675 120.200 -0.279 0.000 2.209 259 E HA -0.139 4.210 4.350 -0.001 0.000 0.196 259 E C 1.865 178.393 176.600 -0.121 0.000 0.993 259 E CA 1.100 57.409 56.400 -0.151 0.000 0.819 259 E CB -0.110 29.556 29.700 -0.056 0.000 0.745 259 E HN 0.512 nan 8.360 nan 0.000 0.477 260 D N 1.528 121.816 120.400 -0.187 0.000 2.143 260 D HA -0.218 4.422 4.640 -0.001 0.000 0.230 260 D C 1.978 178.184 176.300 -0.156 0.000 1.058 260 D CA 2.467 56.363 54.000 -0.174 0.000 0.947 260 D CB 0.035 40.693 40.800 -0.236 0.000 1.269 260 D HN -0.022 nan 8.370 nan 0.000 0.498 261 K N 0.868 121.130 120.400 -0.230 0.000 2.057 261 K HA -0.080 4.239 4.320 -0.001 0.000 0.206 261 K C 1.248 177.803 176.600 -0.076 0.000 1.050 261 K CA 0.654 56.851 56.287 -0.150 0.000 0.935 261 K CB -1.197 31.195 32.500 -0.181 0.000 0.715 261 K HN 0.419 nan 8.250 nan 0.000 0.439 262 I N 2.079 122.597 120.570 -0.086 0.000 2.938 262 I HA -0.019 4.151 4.170 -0.001 0.000 0.285 262 I C 0.809 176.998 176.117 0.119 0.000 1.182 262 I CA -0.170 61.158 61.300 0.047 0.000 1.388 262 I CB 0.361 38.392 38.000 0.052 0.000 1.390 262 I HN 0.120 nan 8.210 nan 0.000 0.600 263 K N 5.148 125.659 120.400 0.184 0.000 2.206 263 K HA 0.301 4.621 4.320 -0.001 0.000 0.268 263 K C -1.552 175.161 176.600 0.188 0.000 1.111 263 K CA -0.192 56.172 56.287 0.127 0.000 0.955 263 K CB 0.134 32.655 32.500 0.035 0.000 1.406 263 K HN 0.265 nan 8.250 nan 0.000 0.427 264 F N 2.317 122.220 119.950 -0.078 0.000 2.507 264 F HA 0.326 4.852 4.527 -0.001 0.000 0.325 264 F C 0.682 176.390 175.800 -0.152 0.000 1.116 264 F CA -0.807 57.132 58.000 -0.100 0.000 0.930 264 F CB 2.037 41.032 39.000 -0.008 0.000 1.146 264 F HN 0.342 nan 8.300 nan 0.000 0.447 265 K N 2.021 122.259 120.400 -0.271 0.000 2.374 265 K HA 0.124 4.443 4.320 -0.001 0.000 0.196 265 K C 0.448 176.923 176.600 -0.208 0.000 1.023 265 K CA -0.052 56.085 56.287 -0.249 0.000 1.103 265 K CB 0.204 32.499 32.500 -0.342 0.000 0.848 265 K HN 0.516 nan 8.250 nan 0.000 0.528 266 H N 0.715 119.813 119.070 0.048 0.000 2.277 266 H HA 0.220 4.776 4.556 -0.001 0.000 0.301 266 H C 0.886 176.268 175.328 0.089 0.000 1.655 266 H CA -0.215 55.881 56.048 0.079 0.000 1.483 266 H CB 0.365 30.221 29.762 0.157 0.000 1.741 266 H HN -0.119 nan 8.280 nan 0.000 0.712 267 I N 0.025 120.742 120.570 0.245 0.000 2.764 267 I HA 0.023 4.193 4.170 -0.001 0.000 0.294 267 I C 1.007 177.190 176.117 0.110 0.000 1.045 267 I CA 0.085 61.462 61.300 0.130 0.000 1.340 267 I CB 1.063 39.116 38.000 0.088 0.000 1.436 267 I HN 0.497 nan 8.210 nan 0.000 0.567 268 T N 1.281 115.869 114.554 0.057 0.000 3.138 268 T HA 0.171 4.521 4.350 -0.001 0.000 0.245 268 T C -1.629 173.076 174.700 0.009 0.000 0.982 268 T CA 0.034 62.147 62.100 0.022 0.000 1.134 268 T CB -0.466 68.404 68.868 0.003 0.000 1.032 268 T HN 0.493 nan 8.240 nan 0.000 0.442 269 P HA 0.157 nan 4.420 nan 0.000 0.333 269 P C 0.284 177.591 177.300 0.012 0.000 1.343 269 P CA -0.501 62.603 63.100 0.007 0.000 0.761 269 P CB 0.172 31.876 31.700 0.007 0.000 1.701 270 L N 0.512 121.740 121.223 0.010 0.000 2.516 270 L HA -0.122 4.218 4.340 -0.001 0.000 0.288 270 L C 0.696 177.574 176.870 0.014 0.000 1.246 270 L CA 0.991 55.837 54.840 0.011 0.000 0.844 270 L CB 0.232 42.296 42.059 0.008 0.000 1.106 270 L HN 0.475 nan 8.230 nan 0.000 0.509 271 Q N 0.264 120.071 119.800 0.012 0.000 2.126 271 Q HA 0.153 4.493 4.340 -0.001 0.000 0.233 271 Q C 0.949 176.950 176.000 0.002 0.000 0.788 271 Q CA -0.241 55.567 55.803 0.009 0.000 0.968 271 Q CB 0.071 28.814 28.738 0.009 0.000 1.163 271 Q HN 0.553 nan 8.270 nan 0.000 0.471 272 E N 1.270 121.471 120.200 0.002 0.000 2.118 272 E HA -0.130 4.220 4.350 -0.001 0.000 0.195 272 E C 0.904 177.505 176.600 0.001 0.000 0.992 272 E CA 1.116 57.516 56.400 -0.000 0.000 0.804 272 E CB 0.192 29.894 29.700 0.002 0.000 0.741 272 E HN 0.411 nan 8.360 nan 0.000 0.458 273 Q N -0.493 119.310 119.800 0.005 0.000 2.172 273 Q HA 0.207 4.547 4.340 -0.001 0.000 0.217 273 Q C -0.329 175.676 176.000 0.008 0.000 0.832 273 Q CA -0.020 55.786 55.803 0.006 0.000 1.010 273 Q CB 1.245 29.987 28.738 0.007 0.000 1.133 273 Q HN -0.079 nan 8.270 nan 0.000 0.489 274 S N 0.803 116.508 115.700 0.009 0.000 2.592 274 S HA 0.192 4.661 4.470 -0.001 0.000 0.151 274 S C -0.986 173.621 174.600 0.011 0.000 1.280 274 S CA -0.670 57.537 58.200 0.013 0.000 1.187 274 S CB 0.564 63.774 63.200 0.017 0.000 1.471 274 S HN 0.194 nan 8.310 nan 0.000 0.409 275 K N 2.418 122.821 120.400 0.005 0.000 6.236 275 K HA -0.182 4.138 4.320 -0.001 0.000 0.607 275 K C 0.461 177.048 176.600 -0.022 0.000 1.570 275 K CA 0.648 56.931 56.287 -0.007 0.000 1.551 275 K CB -0.420 32.083 32.500 0.004 0.000 1.812 275 K HN 0.884 nan 8.250 nan 0.000 0.338 276 E N 1.108 121.283 120.200 -0.042 0.000 2.468 276 E HA -0.042 4.307 4.350 -0.001 0.000 0.263 276 E C 1.062 177.625 176.600 -0.062 0.000 1.192 276 E CA 0.048 56.417 56.400 -0.051 0.000 1.016 276 E CB 0.603 30.259 29.700 -0.073 0.000 0.980 276 E HN 0.252 nan 8.360 nan 0.000 0.467 277 V N 1.851 121.742 119.914 -0.038 0.000 2.231 277 V HA -0.341 3.779 4.120 -0.001 0.000 0.248 277 V C 2.304 178.371 176.094 -0.046 0.000 1.054 277 V CA 3.097 65.394 62.300 -0.005 0.000 1.015 277 V CB -1.091 30.763 31.823 0.051 0.000 0.638 277 V HN 0.855 nan 8.190 nan 0.000 0.444 278 A N 0.495 123.235 122.820 -0.133 0.000 1.884 278 A HA -0.246 4.074 4.320 -0.001 0.000 0.219 278 A C 2.179 179.603 177.584 -0.267 0.000 1.197 278 A CA 2.565 54.466 52.037 -0.227 0.000 0.637 278 A CB -0.798 17.883 19.000 -0.533 0.000 0.827 278 A HN 0.580 nan 8.150 nan 0.000 0.450 279 I N -0.550 119.769 120.570 -0.420 0.000 2.264 279 I HA -0.239 3.931 4.170 -0.001 0.000 0.248 279 I C 2.591 178.667 176.117 -0.069 0.000 1.111 279 I CA 1.721 62.866 61.300 -0.258 0.000 1.382 279 I CB -1.388 36.509 38.000 -0.171 0.000 1.060 279 I HN 0.379 nan 8.210 nan 0.000 0.418 280 R N 0.648 121.100 120.500 -0.080 0.000 2.083 280 R HA -0.131 4.208 4.340 -0.001 0.000 0.237 280 R C 2.383 178.591 176.300 -0.152 0.000 1.137 280 R CA 1.376 57.404 56.100 -0.119 0.000 0.951 280 R CB -0.331 29.937 30.300 -0.053 0.000 0.851 280 R HN 0.314 nan 8.270 nan 0.000 0.434 281 I N -0.270 120.284 120.570 -0.027 0.000 2.179 281 I HA -0.266 3.904 4.170 -0.001 0.000 0.242 281 I C 1.683 177.704 176.117 -0.159 0.000 1.088 281 I CA 1.431 62.699 61.300 -0.053 0.000 1.357 281 I CB -0.253 37.713 38.000 -0.057 0.000 1.051 281 I HN 0.055 nan 8.210 nan 0.000 0.409 282 F N 0.624 120.553 119.950 -0.035 0.000 2.502 282 F HA -0.079 4.448 4.527 -0.001 0.000 0.298 282 F C 2.524 178.332 175.800 0.014 0.000 1.111 282 F CA 0.851 58.856 58.000 0.007 0.000 1.445 282 F CB -0.423 38.620 39.000 0.070 0.000 1.081 282 F HN 0.093 nan 8.300 nan 0.000 0.558 283 Q N -0.472 119.392 119.800 0.107 0.000 2.331 283 Q HA 0.022 4.362 4.340 -0.001 0.000 0.203 283 Q C 2.466 178.534 176.000 0.113 0.000 0.944 283 Q CA 0.938 56.803 55.803 0.102 0.000 0.892 283 Q CB -0.241 28.532 28.738 0.060 0.000 0.983 283 Q HN 0.506 nan 8.270 nan 0.000 0.482 284 G N 0.327 109.139 108.800 0.019 0.000 2.426 284 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.214 284 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.214 284 G C 1.561 176.566 174.900 0.175 0.000 1.156 284 G CA 0.537 45.726 45.100 0.148 0.000 0.802 284 G HN 0.427 nan 8.290 nan 0.000 0.534 285 C N 0.260 119.595 119.300 0.058 0.000 2.413 285 C HA -0.091 4.369 4.460 -0.001 0.000 0.277 285 C C 2.747 177.787 174.990 0.083 0.000 1.265 285 C CA 1.832 60.866 59.018 0.026 0.000 1.752 285 C CB -0.885 26.782 27.740 -0.120 0.000 1.998 285 C HN 0.579 nan 8.230 nan 0.000 0.489 286 Q N -0.983 118.892 119.800 0.124 0.000 2.124 286 Q HA -0.232 4.108 4.340 -0.001 0.000 0.202 286 Q C 2.023 178.078 176.000 0.091 0.000 0.977 286 Q CA 2.182 58.062 55.803 0.127 0.000 0.850 286 Q CB -0.491 28.348 28.738 0.169 0.000 0.901 286 Q HN 0.817 nan 8.270 nan 0.000 0.429 287 F N 0.611 120.571 119.950 0.018 0.000 2.186 287 F HA -0.100 4.427 4.527 -0.001 0.000 0.299 287 F C 1.903 177.674 175.800 -0.048 0.000 1.090 287 F CA 1.021 59.012 58.000 -0.015 0.000 1.307 287 F CB -0.044 38.956 39.000 -0.000 0.000 1.019 287 F HN -0.034 nan 8.300 nan 0.000 0.489 288 R N 0.732 121.118 120.500 -0.190 0.000 2.092 288 R HA -0.074 4.266 4.340 -0.001 0.000 0.231 288 R C 2.388 178.513 176.300 -0.291 0.000 1.119 288 R CA 1.307 57.229 56.100 -0.296 0.000 0.970 288 R CB -1.286 29.003 30.300 -0.018 0.000 0.864 288 R HN 0.345 nan 8.270 nan 0.000 0.440 289 S N 0.772 116.359 115.700 -0.188 0.000 2.348 289 S HA -0.123 4.346 4.470 -0.001 0.000 0.221 289 S C 2.051 176.500 174.600 -0.252 0.000 1.033 289 S CA 1.394 59.489 58.200 -0.174 0.000 1.010 289 S CB -0.531 62.636 63.200 -0.056 0.000 0.891 289 S HN 0.255 nan 8.310 nan 0.000 0.442 290 V N 1.979 121.714 119.914 -0.300 0.000 2.407 290 V HA -0.161 3.958 4.120 -0.001 0.000 0.248 290 V C 2.282 178.169 176.094 -0.345 0.000 1.055 290 V CA 1.892 63.979 62.300 -0.355 0.000 1.049 290 V CB -0.441 31.074 31.823 -0.514 0.000 0.662 290 V HN 0.402 nan 8.190 nan 0.000 0.455 291 E N 0.083 120.016 120.200 -0.445 0.000 2.072 291 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 291 E C 2.258 178.709 176.600 -0.248 0.000 0.985 291 E CA 1.529 57.679 56.400 -0.417 0.000 0.801 291 E CB -0.265 29.039 29.700 -0.659 0.000 0.750 291 E HN 0.720 nan 8.360 nan 0.000 0.452 292 A N 0.602 123.287 122.820 -0.226 0.000 1.898 292 A HA -0.114 4.206 4.320 -0.001 0.000 0.216 292 A C 2.521 180.029 177.584 -0.126 0.000 1.181 292 A CA 1.257 53.212 52.037 -0.136 0.000 0.620 292 A CB -0.637 18.262 19.000 -0.168 0.000 0.819 292 A HN 0.149 nan 8.150 nan 0.000 0.442 293 V N 0.295 120.090 119.914 -0.197 0.000 2.255 293 V HA -0.325 3.795 4.120 -0.001 0.000 0.247 293 V C 2.796 178.807 176.094 -0.137 0.000 1.051 293 V CA 2.473 64.657 62.300 -0.193 0.000 1.018 293 V CB -0.878 30.804 31.823 -0.235 0.000 0.641 293 V HN 0.756 nan 8.190 nan 0.000 0.445 294 Q N 0.637 120.350 119.800 -0.145 0.000 2.152 294 Q HA -0.258 4.081 4.340 -0.001 0.000 0.206 294 Q C 1.964 177.900 176.000 -0.107 0.000 0.985 294 Q CA 2.372 58.104 55.803 -0.118 0.000 0.863 294 Q CB -0.382 28.281 28.738 -0.125 0.000 0.904 294 Q HN 0.752 nan 8.270 nan 0.000 0.422 295 E N -0.266 119.874 120.200 -0.101 0.000 2.028 295 E HA -0.117 4.233 4.350 -0.001 0.000 0.190 295 E C 2.201 178.745 176.600 -0.092 0.000 0.984 295 E CA 1.291 57.614 56.400 -0.129 0.000 0.800 295 E CB -0.261 29.397 29.700 -0.070 0.000 0.758 295 E HN 0.428 nan 8.360 nan 0.000 0.448 296 I N 1.469 122.073 120.570 0.057 0.000 2.194 296 I HA -0.294 3.876 4.170 -0.001 0.000 0.246 296 I C 2.492 178.611 176.117 0.005 0.000 1.093 296 I CA 1.285 62.663 61.300 0.131 0.000 1.355 296 I CB -0.543 37.494 38.000 0.062 0.000 1.046 296 I HN 0.110 nan 8.210 nan 0.000 0.413 297 T N -0.246 114.269 114.554 -0.066 0.000 2.737 297 T HA -0.270 4.080 4.350 -0.001 0.000 0.269 297 T C 1.820 176.449 174.700 -0.117 0.000 1.040 297 T CA 1.747 63.786 62.100 -0.101 0.000 1.142 297 T CB -0.257 68.563 68.868 -0.080 0.000 0.861 297 T HN 0.473 nan 8.240 nan 0.000 0.456 298 E N -0.546 119.591 120.200 -0.105 0.000 2.112 298 E HA -0.113 4.237 4.350 -0.001 0.000 0.190 298 E C 1.961 178.493 176.600 -0.114 0.000 0.979 298 E CA 0.477 56.808 56.400 -0.116 0.000 0.814 298 E CB -0.135 29.483 29.700 -0.138 0.000 0.762 298 E HN 0.596 nan 8.360 nan 0.000 0.460 299 Y N 0.994 121.157 120.300 -0.228 0.000 2.224 299 Y HA -0.148 4.401 4.550 -0.001 0.000 0.289 299 Y C 1.973 177.789 175.900 -0.140 0.000 1.146 299 Y CA 1.435 59.430 58.100 -0.176 0.000 1.182 299 Y CB -0.641 37.766 38.460 -0.090 0.000 0.983 299 Y HN 0.113 nan 8.280 nan 0.000 0.524 300 A N 0.817 123.437 122.820 -0.333 0.000 1.873 300 A HA -0.280 4.040 4.320 -0.001 0.000 0.218 300 A C 2.216 179.465 177.584 -0.558 0.000 1.193 300 A CA 2.370 54.034 52.037 -0.622 0.000 0.629 300 A CB -0.729 17.753 19.000 -0.864 0.000 0.826 300 A HN 0.544 nan 8.150 nan 0.000 0.447 301 K N 0.423 120.627 120.400 -0.328 0.000 2.228 301 K HA -0.170 4.150 4.320 -0.001 0.000 0.205 301 K C 2.140 178.698 176.600 -0.070 0.000 1.045 301 K CA 1.653 57.885 56.287 -0.092 0.000 0.931 301 K CB -0.302 32.176 32.500 -0.037 0.000 0.727 301 K HN 0.668 nan 8.250 nan 0.000 0.458 302 S N 0.749 116.359 115.700 -0.149 0.000 2.522 302 S HA 0.009 4.478 4.470 -0.001 0.000 0.227 302 S C 0.808 175.390 174.600 -0.030 0.000 0.986 302 S CA -0.121 58.048 58.200 -0.052 0.000 0.929 302 S CB -0.378 62.782 63.200 -0.067 0.000 0.769 302 S HN 0.138 nan 8.310 nan 0.000 0.529 303 I N 3.371 123.838 120.570 -0.171 0.000 2.494 303 I HA 0.208 4.377 4.170 -0.001 0.000 0.289 303 I C -2.375 173.724 176.117 -0.030 0.000 1.106 303 I CA -2.151 59.073 61.300 -0.128 0.000 1.369 303 I CB 0.172 38.073 38.000 -0.164 0.000 1.410 303 I HN 0.017 nan 8.210 nan 0.000 0.523 304 P HA -0.077 nan 4.420 nan 0.000 0.259 304 P C 0.960 178.261 177.300 0.002 0.000 1.163 304 P CA 1.040 64.099 63.100 -0.068 0.000 0.760 304 P CB 0.496 32.111 31.700 -0.142 0.000 0.762 305 G N 2.905 111.716 108.800 0.018 0.000 2.320 305 G HA2 -0.396 3.563 3.960 -0.001 0.000 0.242 305 G HA3 -0.396 3.563 3.960 -0.001 0.000 0.242 305 G C 0.950 175.878 174.900 0.047 0.000 1.033 305 G CA 0.275 45.387 45.100 0.021 0.000 0.620 305 G HN 0.513 nan 8.290 nan 0.000 0.517 306 F N 2.297 122.220 119.950 -0.045 0.000 2.161 306 F HA -0.073 4.454 4.527 -0.001 0.000 0.300 306 F C 2.692 178.473 175.800 -0.032 0.000 1.089 306 F CA 3.085 61.062 58.000 -0.039 0.000 1.282 306 F CB -0.070 38.899 39.000 -0.051 0.000 1.010 306 F HN 0.434 nan 8.300 nan 0.000 0.485 307 V N -1.952 118.031 119.914 0.116 0.000 2.871 307 V HA -0.134 3.986 4.120 -0.001 0.000 0.256 307 V C 1.713 177.769 176.094 -0.065 0.000 1.082 307 V CA 1.724 64.041 62.300 0.028 0.000 1.105 307 V CB -1.006 30.866 31.823 0.083 0.000 0.713 307 V HN 0.329 nan 8.190 nan 0.000 0.473 308 N N 0.771 119.435 118.700 -0.061 0.000 2.494 308 N HA 0.178 4.918 4.740 -0.001 0.000 0.182 308 N C 0.802 176.252 175.510 -0.100 0.000 1.076 308 N CA 0.403 53.414 53.050 -0.064 0.000 0.908 308 N CB -0.064 38.399 38.487 -0.040 0.000 0.967 308 N HN 0.482 nan 8.380 nan 0.000 0.449 309 L N 0.670 121.791 121.223 -0.169 0.000 2.470 309 L HA 0.053 4.393 4.340 -0.001 0.000 0.243 309 L C 1.035 177.806 176.870 -0.165 0.000 1.227 309 L CA -0.389 54.340 54.840 -0.184 0.000 0.824 309 L CB 0.201 42.090 42.059 -0.283 0.000 1.175 309 L HN 0.066 nan 8.230 nan 0.000 0.503 310 D N 0.648 120.965 120.400 -0.138 0.000 2.417 310 D HA -0.032 4.608 4.640 -0.001 0.000 0.250 310 D C 0.950 177.176 176.300 -0.123 0.000 1.166 310 D CA 0.059 53.996 54.000 -0.104 0.000 0.881 310 D CB 1.187 41.940 40.800 -0.078 0.000 1.164 310 D HN 0.497 nan 8.370 nan 0.000 0.467 311 L N 5.419 126.588 121.223 -0.091 0.000 1.997 311 L HA -0.294 4.046 4.340 -0.001 0.000 0.216 311 L C 1.899 178.732 176.870 -0.061 0.000 1.074 311 L CA 1.492 56.286 54.840 -0.076 0.000 0.763 311 L CB -0.275 41.759 42.059 -0.042 0.000 0.890 311 L HN 0.479 nan 8.230 nan 0.000 0.434 312 N N 0.086 118.760 118.700 -0.043 0.000 2.069 312 N HA -0.224 4.516 4.740 -0.001 0.000 0.191 312 N C 1.430 176.925 175.510 -0.026 0.000 1.031 312 N CA 1.936 54.973 53.050 -0.023 0.000 0.852 312 N CB -0.557 37.921 38.487 -0.016 0.000 1.018 312 N HN 0.503 nan 8.380 nan 0.000 0.423 313 D N 1.225 121.591 120.400 -0.057 0.000 2.144 313 D HA -0.097 4.543 4.640 -0.001 0.000 0.200 313 D C 2.010 178.261 176.300 -0.082 0.000 0.978 313 D CA 0.677 54.639 54.000 -0.063 0.000 0.833 313 D CB -0.187 40.560 40.800 -0.089 0.000 0.961 313 D HN 0.391 nan 8.370 nan 0.000 0.470 314 Q N 0.290 119.988 119.800 -0.171 0.000 2.030 314 Q HA -0.127 4.213 4.340 -0.001 0.000 0.204 314 Q C 2.402 178.448 176.000 0.077 0.000 0.986 314 Q CA 1.109 56.778 55.803 -0.224 0.000 0.843 314 Q CB -0.051 28.506 28.738 -0.302 0.000 0.904 314 Q HN 0.167 nan 8.270 nan 0.000 0.420 315 V N 0.437 120.381 119.914 0.051 0.000 2.407 315 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 315 V C 2.186 178.343 176.094 0.105 0.000 1.055 315 V CA 2.109 64.457 62.300 0.080 0.000 1.049 315 V CB -0.824 31.028 31.823 0.048 0.000 0.662 315 V HN 0.432 nan 8.190 nan 0.000 0.455 316 T N 0.330 114.946 114.554 0.103 0.000 2.777 316 T HA -0.084 4.265 4.350 -0.001 0.000 0.266 316 T C 1.880 176.713 174.700 0.222 0.000 1.040 316 T CA 1.421 63.622 62.100 0.169 0.000 1.141 316 T CB -0.249 68.676 68.868 0.096 0.000 0.868 316 T HN 0.304 nan 8.240 nan 0.000 0.444 317 L N 0.369 121.691 121.223 0.165 0.000 2.017 317 L HA -0.035 4.305 4.340 -0.001 0.000 0.208 317 L C 2.490 179.480 176.870 0.200 0.000 1.073 317 L CA 1.197 56.155 54.840 0.196 0.000 0.745 317 L CB -0.543 41.672 42.059 0.261 0.000 0.894 317 L HN 0.247 nan 8.230 nan 0.000 0.432 318 L N -0.263 121.076 121.223 0.193 0.000 2.093 318 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 318 L C 2.720 179.606 176.870 0.027 0.000 1.085 318 L CA 1.099 55.992 54.840 0.087 0.000 0.755 318 L CB -0.449 41.654 42.059 0.073 0.000 0.904 318 L HN 0.287 nan 8.230 nan 0.000 0.435 319 K N -0.075 120.360 120.400 0.059 0.000 2.032 319 K HA -0.231 4.089 4.320 -0.001 0.000 0.209 319 K C 1.952 178.480 176.600 -0.120 0.000 1.048 319 K CA 1.887 58.148 56.287 -0.045 0.000 0.927 319 K CB -0.128 32.364 32.500 -0.013 0.000 0.712 319 K HN 0.213 nan 8.250 nan 0.000 0.441 320 Y N -1.028 119.271 120.300 -0.003 0.000 2.510 320 Y HA 0.150 4.700 4.550 -0.001 0.000 0.273 320 Y C 2.178 178.074 175.900 -0.006 0.000 1.119 320 Y CA 0.734 58.839 58.100 0.009 0.000 1.286 320 Y CB 0.342 38.814 38.460 0.020 0.000 1.061 320 Y HN 0.188 nan 8.280 nan 0.000 0.542 321 G N -1.272 107.590 108.800 0.103 0.000 2.595 321 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.213 321 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.213 321 G C 1.708 176.562 174.900 -0.077 0.000 1.141 321 G CA 0.466 45.578 45.100 0.019 0.000 0.806 321 G HN 0.184 nan 8.290 nan 0.000 0.530 322 V N 0.920 120.746 119.914 -0.147 0.000 2.278 322 V HA -0.294 3.826 4.120 -0.001 0.000 0.251 322 V C 2.524 178.348 176.094 -0.450 0.000 1.062 322 V CA 2.517 64.634 62.300 -0.304 0.000 1.038 322 V CB -0.553 31.030 31.823 -0.400 0.000 0.646 322 V HN 0.539 nan 8.190 nan 0.000 0.447 323 H N -0.762 118.141 119.070 -0.280 0.000 2.436 323 H HA -0.044 4.512 4.556 -0.001 0.000 0.294 323 H C 2.318 177.354 175.328 -0.487 0.000 1.048 323 H CA 1.301 57.070 56.048 -0.466 0.000 1.353 323 H CB 0.049 29.632 29.762 -0.298 0.000 1.414 323 H HN 0.499 nan 8.280 nan 0.000 0.536 324 E N 0.456 120.605 120.200 -0.085 0.000 2.118 324 E HA -0.161 4.189 4.350 -0.001 0.000 0.195 324 E C 1.841 178.371 176.600 -0.116 0.000 0.992 324 E CA 1.139 57.519 56.400 -0.033 0.000 0.804 324 E CB 0.025 29.718 29.700 -0.011 0.000 0.741 324 E HN 0.507 nan 8.360 nan 0.000 0.458 325 I N 0.732 121.200 120.570 -0.170 0.000 2.233 325 I HA -0.240 3.930 4.170 -0.001 0.000 0.243 325 I C 2.393 178.383 176.117 -0.211 0.000 1.093 325 I CA 0.898 62.104 61.300 -0.157 0.000 1.380 325 I CB -0.290 37.629 38.000 -0.134 0.000 1.067 325 I HN 0.122 nan 8.210 nan 0.000 0.413 326 I N 0.258 120.616 120.570 -0.352 0.000 2.163 326 I HA -0.339 3.830 4.170 -0.001 0.000 0.243 326 I C 2.505 178.439 176.117 -0.304 0.000 1.085 326 I CA 1.829 62.890 61.300 -0.397 0.000 1.347 326 I CB -0.457 37.204 38.000 -0.566 0.000 1.044 326 I HN 0.179 nan 8.210 nan 0.000 0.408 327 Y N 0.540 120.782 120.300 -0.097 0.000 2.421 327 Y HA -0.142 4.407 4.550 -0.001 0.000 0.292 327 Y C 2.779 178.669 175.900 -0.018 0.000 1.136 327 Y CA 0.916 58.960 58.100 -0.093 0.000 1.255 327 Y CB -1.521 36.818 38.460 -0.201 0.000 0.991 327 Y HN 0.127 nan 8.280 nan 0.000 0.552 328 T N -0.231 114.362 114.554 0.067 0.000 2.770 328 T HA -0.144 4.205 4.350 -0.001 0.000 0.263 328 T C 1.977 176.700 174.700 0.039 0.000 1.039 328 T CA 1.456 63.579 62.100 0.039 0.000 1.142 328 T CB -0.273 68.663 68.868 0.113 0.000 0.868 328 T HN 0.266 nan 8.240 nan 0.000 0.435 329 M N 0.432 120.024 119.600 -0.015 0.000 2.319 329 M HA 0.079 4.558 4.480 -0.001 0.000 0.265 329 M C 2.131 178.415 176.300 -0.027 0.000 1.068 329 M CA 0.791 56.060 55.300 -0.052 0.000 1.118 329 M CB -0.353 32.114 32.600 -0.222 0.000 1.395 329 M HN 0.137 nan 8.290 nan 0.000 0.435 330 L N 0.777 121.991 121.223 -0.016 0.000 2.265 330 L HA -0.048 4.292 4.340 -0.001 0.000 0.215 330 L C 2.396 179.274 176.870 0.013 0.000 1.117 330 L CA 1.557 56.396 54.840 -0.002 0.000 0.782 330 L CB -0.659 41.418 42.059 0.029 0.000 0.914 330 L HN 0.188 nan 8.230 nan 0.000 0.441 331 A N -1.792 121.058 122.820 0.049 0.000 2.014 331 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 331 A C 2.302 179.939 177.584 0.088 0.000 1.163 331 A CA 1.444 53.516 52.037 0.058 0.000 0.652 331 A CB -0.636 18.398 19.000 0.057 0.000 0.808 331 A HN 0.487 nan 8.150 nan 0.000 0.449 332 S N -0.064 115.691 115.700 0.092 0.000 2.469 332 S HA -0.003 4.467 4.470 -0.001 0.000 0.238 332 S C 1.284 175.938 174.600 0.090 0.000 0.998 332 S CA 1.034 59.292 58.200 0.096 0.000 0.957 332 S CB -0.258 62.994 63.200 0.088 0.000 0.764 332 S HN 0.571 nan 8.310 nan 0.000 0.514 333 L N -0.118 121.149 121.223 0.074 0.000 2.640 333 L HA 0.354 4.693 4.340 -0.001 0.000 0.230 333 L C 0.213 177.158 176.870 0.125 0.000 1.123 333 L CA 0.075 54.971 54.840 0.095 0.000 0.900 333 L CB -0.264 41.834 42.059 0.064 0.000 1.146 333 L HN 0.255 nan 8.230 nan 0.000 0.484 334 M N 0.567 120.234 119.600 0.111 0.000 2.644 334 M HA 0.389 4.868 4.480 -0.001 0.000 0.316 334 M C -0.696 175.745 176.300 0.235 0.000 1.200 334 M CA -0.578 54.826 55.300 0.172 0.000 0.944 334 M CB 1.957 34.584 32.600 0.045 0.000 1.691 334 M HN 0.016 nan 8.290 nan 0.000 0.471 335 N N -0.615 118.280 118.700 0.325 0.000 2.831 335 N HA 0.392 5.132 4.740 -0.001 0.000 0.276 335 N C -0.168 175.512 175.510 0.283 0.000 1.416 335 N CA -0.901 52.305 53.050 0.260 0.000 0.799 335 N CB 0.605 39.238 38.487 0.244 0.000 1.554 335 N HN 0.297 nan 8.380 nan 0.000 0.541 336 K N -0.230 120.283 120.400 0.187 0.000 2.127 336 K HA -0.122 4.198 4.320 -0.001 0.000 0.208 336 K C 0.174 176.814 176.600 0.066 0.000 1.047 336 K CA 1.604 57.969 56.287 0.130 0.000 0.927 336 K CB -0.504 32.043 32.500 0.078 0.000 0.716 336 K HN 0.621 nan 8.250 nan 0.000 0.450 337 D N -0.870 119.609 120.400 0.132 0.000 2.289 337 D HA 0.042 4.682 4.640 -0.001 0.000 0.207 337 D C 1.148 177.483 176.300 0.058 0.000 0.966 337 D CA 0.855 54.922 54.000 0.111 0.000 0.868 337 D CB 0.668 41.604 40.800 0.226 0.000 0.943 337 D HN 0.319 nan 8.370 nan 0.000 0.514 338 G N -0.540 108.355 108.800 0.159 0.000 2.335 338 G HA2 0.351 4.311 3.960 -0.001 0.000 0.291 338 G HA3 0.351 4.311 3.960 -0.001 0.000 0.291 338 G C -2.037 172.930 174.900 0.111 0.000 1.261 338 G CA -0.182 44.882 45.100 -0.062 0.000 0.871 338 G HN 0.078 nan 8.290 nan 0.000 0.491 339 V N 0.049 119.789 119.914 -0.290 0.000 2.971 339 V HA 0.712 4.831 4.120 -0.001 0.000 0.309 339 V C -0.629 175.379 176.094 -0.143 0.000 1.130 339 V CA -0.880 61.364 62.300 -0.093 0.000 0.964 339 V CB 1.723 33.523 31.823 -0.039 0.000 1.029 339 V HN 0.801 nan 8.190 nan 0.000 0.427 340 L N 6.418 127.705 121.223 0.107 0.000 2.397 340 L HA 0.535 4.875 4.340 -0.001 0.000 0.271 340 L C 0.075 177.023 176.870 0.131 0.000 1.148 340 L CA -0.057 54.902 54.840 0.198 0.000 0.825 340 L CB 1.101 43.296 42.059 0.227 0.000 1.117 340 L HN 0.706 nan 8.230 nan 0.000 0.456 341 I N -1.777 118.893 120.570 0.166 0.000 3.042 341 I HA 0.501 4.671 4.170 -0.001 0.000 0.310 341 I C 0.011 176.252 176.117 0.205 0.000 1.117 341 I CA -0.850 60.556 61.300 0.177 0.000 1.003 341 I CB 2.148 40.278 38.000 0.216 0.000 1.228 341 I HN 0.584 nan 8.210 nan 0.000 0.443 342 S N 2.508 118.329 115.700 0.201 0.000 3.572 342 S HA -0.176 4.294 4.470 -0.001 0.000 0.394 342 S C 0.416 175.102 174.600 0.142 0.000 0.923 342 S CA 1.316 59.624 58.200 0.179 0.000 1.291 342 S CB -1.578 61.781 63.200 0.264 0.000 0.914 342 S HN 1.016 nan 8.310 nan 0.000 0.545 343 E N -1.606 118.666 120.200 0.119 0.000 2.883 343 E HA -0.277 4.073 4.350 -0.001 0.000 0.271 343 E C 1.050 177.713 176.600 0.104 0.000 1.049 343 E CA 1.212 57.671 56.400 0.098 0.000 0.817 343 E CB -1.741 28.009 29.700 0.083 0.000 1.407 343 E HN 1.694 nan 8.360 nan 0.000 0.434 344 G N -0.712 108.165 108.800 0.128 0.000 2.194 344 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.236 344 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.236 344 G C 0.663 175.651 174.900 0.147 0.000 0.987 344 G CA 0.389 45.571 45.100 0.136 0.000 0.635 344 G HN 0.345 nan 8.290 nan 0.000 0.520 345 Q N 0.067 119.956 119.800 0.148 0.000 2.297 345 Q HA 0.271 4.610 4.340 -0.001 0.000 0.204 345 Q C 1.601 177.719 176.000 0.196 0.000 0.962 345 Q CA 1.003 56.897 55.803 0.151 0.000 0.879 345 Q CB 0.178 28.998 28.738 0.136 0.000 0.947 345 Q HN 0.653 nan 8.270 nan 0.000 0.462 346 G N -0.520 108.415 108.800 0.225 0.000 2.685 346 G HA2 0.540 4.500 3.960 -0.001 0.000 0.298 346 G HA3 0.540 4.500 3.960 -0.001 0.000 0.298 346 G C -1.852 173.240 174.900 0.321 0.000 1.277 346 G CA -0.524 44.735 45.100 0.265 0.000 0.986 346 G HN 0.103 nan 8.290 nan 0.000 0.487 347 F N 0.512 120.528 119.950 0.109 0.000 2.653 347 F HA 0.601 5.128 4.527 -0.001 0.000 0.327 347 F C -0.509 175.347 175.800 0.094 0.000 1.195 347 F CA -0.934 57.124 58.000 0.096 0.000 0.993 347 F CB 2.051 41.086 39.000 0.058 0.000 1.259 347 F HN 0.401 nan 8.300 nan 0.000 0.478 348 M N 5.569 125.024 119.600 -0.241 0.000 2.129 348 M HA 0.342 4.822 4.480 -0.001 0.000 0.348 348 M C -0.355 175.804 176.300 -0.236 0.000 1.116 348 M CA -0.292 54.941 55.300 -0.113 0.000 1.022 348 M CB 1.290 33.924 32.600 0.057 0.000 1.599 348 M HN 0.667 nan 8.290 nan 0.000 0.449 349 T N 4.680 119.218 114.554 -0.026 0.000 2.908 349 T HA 0.017 4.366 4.350 -0.001 0.000 0.301 349 T C 1.243 175.965 174.700 0.037 0.000 1.019 349 T CA 0.161 62.284 62.100 0.038 0.000 1.152 349 T CB 0.513 69.498 68.868 0.194 0.000 0.966 349 T HN 0.744 nan 8.240 nan 0.000 0.540 350 R N 2.287 122.696 120.500 -0.153 0.000 2.091 350 R HA -0.174 4.166 4.340 -0.001 0.000 0.238 350 R C 2.014 178.226 176.300 -0.146 0.000 1.136 350 R CA 1.793 57.646 56.100 -0.412 0.000 0.959 350 R CB -0.052 29.733 30.300 -0.858 0.000 0.856 350 R HN 0.619 nan 8.270 nan 0.000 0.437 351 E N -0.055 120.122 120.200 -0.039 0.000 2.051 351 E HA -0.195 4.155 4.350 -0.001 0.000 0.192 351 E C 1.556 178.221 176.600 0.108 0.000 0.991 351 E CA 1.479 57.900 56.400 0.034 0.000 0.799 351 E CB -0.436 29.307 29.700 0.070 0.000 0.748 351 E HN 0.346 nan 8.360 nan 0.000 0.449 352 F N 0.760 120.727 119.950 0.028 0.000 2.043 352 F HA -0.218 4.308 4.527 -0.001 0.000 0.297 352 F C 1.879 177.717 175.800 0.063 0.000 1.121 352 F CA 1.638 59.664 58.000 0.042 0.000 1.199 352 F CB -0.628 38.396 39.000 0.041 0.000 0.968 352 F HN 0.042 nan 8.300 nan 0.000 0.478 353 L N 0.237 121.470 121.223 0.017 0.000 2.043 353 L HA -0.290 4.050 4.340 -0.001 0.000 0.212 353 L C 2.562 179.439 176.870 0.012 0.000 1.075 353 L CA 2.128 56.961 54.840 -0.012 0.000 0.752 353 L CB -0.722 41.450 42.059 0.188 0.000 0.891 353 L HN 0.173 nan 8.230 nan 0.000 0.432 354 K N 0.006 120.421 120.400 0.023 0.000 2.283 354 K HA -0.114 4.205 4.320 -0.001 0.000 0.202 354 K C 1.818 178.416 176.600 -0.002 0.000 1.048 354 K CA 1.252 57.557 56.287 0.031 0.000 0.948 354 K CB 0.061 32.569 32.500 0.013 0.000 0.742 354 K HN 0.337 nan 8.250 nan 0.000 0.458 355 S N 0.339 116.009 115.700 -0.049 0.000 2.671 355 S HA 0.157 4.627 4.470 -0.001 0.000 0.220 355 S C 0.545 175.092 174.600 -0.090 0.000 0.951 355 S CA -0.502 57.666 58.200 -0.054 0.000 0.932 355 S CB -0.430 62.750 63.200 -0.034 0.000 0.777 355 S HN 0.122 nan 8.310 nan 0.000 0.508 356 L N 1.546 122.717 121.223 -0.087 0.000 2.466 356 L HA 0.321 4.661 4.340 -0.001 0.000 0.257 356 L C 1.341 178.225 176.870 0.023 0.000 1.189 356 L CA -0.901 53.905 54.840 -0.057 0.000 0.813 356 L CB 0.285 42.364 42.059 0.033 0.000 1.118 356 L HN 0.220 nan 8.230 nan 0.000 0.471 357 R N 1.365 121.887 120.500 0.037 0.000 2.500 357 R HA -0.117 4.223 4.340 -0.001 0.000 0.281 357 R C 0.846 177.215 176.300 0.114 0.000 0.953 357 R CA -0.143 56.003 56.100 0.077 0.000 1.108 357 R CB 0.506 30.860 30.300 0.091 0.000 0.901 357 R HN 0.563 nan 8.270 nan 0.000 0.410 358 K N 3.725 124.156 120.400 0.051 0.000 2.528 358 K HA -0.258 4.062 4.320 -0.001 0.000 0.204 358 K C -0.828 175.753 176.600 -0.033 0.000 0.852 358 K CA 2.552 58.843 56.287 0.007 0.000 0.955 358 K CB -2.059 30.438 32.500 -0.006 0.000 1.245 358 K HN 0.617 nan 8.250 nan 0.000 0.546 359 P HA -0.024 nan 4.420 nan 0.000 0.209 359 P C 1.584 178.743 177.300 -0.234 0.000 1.196 359 P CA 0.964 63.925 63.100 -0.232 0.000 0.906 359 P CB -0.351 31.124 31.700 -0.375 0.000 0.754 360 F N 1.094 120.960 119.950 -0.140 0.000 2.158 360 F HA -0.167 4.360 4.527 -0.001 0.000 0.299 360 F C 2.408 178.246 175.800 0.064 0.000 1.060 360 F CA 1.797 59.711 58.000 -0.143 0.000 1.284 360 F CB -1.968 36.786 39.000 -0.409 0.000 1.035 360 F HN 0.063 nan 8.300 nan 0.000 0.496 361 G N -1.049 107.861 108.800 0.184 0.000 2.990 361 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.206 361 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.206 361 G C 0.383 175.335 174.900 0.087 0.000 1.169 361 G CA 0.577 45.767 45.100 0.150 0.000 0.819 361 G HN 0.355 nan 8.290 nan 0.000 0.517 362 D N -1.273 119.120 120.400 -0.011 0.000 2.469 362 D HA 0.176 4.816 4.640 -0.001 0.000 0.213 362 D C 1.253 177.491 176.300 -0.103 0.000 1.135 362 D CA -0.445 53.497 54.000 -0.097 0.000 0.834 362 D CB 0.234 40.894 40.800 -0.233 0.000 1.009 362 D HN 0.185 nan 8.370 nan 0.000 0.507 363 F N 0.566 120.578 119.950 0.103 0.000 2.128 363 F HA -0.036 4.491 4.527 -0.001 0.000 0.295 363 F C 2.115 178.042 175.800 0.211 0.000 1.100 363 F CA 0.975 59.081 58.000 0.175 0.000 1.260 363 F CB -0.038 39.181 39.000 0.365 0.000 1.009 363 F HN -0.017 nan 8.300 nan 0.000 0.476 364 M N -0.939 118.927 119.600 0.443 0.000 2.394 364 M HA -0.025 4.454 4.480 -0.001 0.000 0.266 364 M C 2.019 178.527 176.300 0.348 0.000 1.098 364 M CA 0.815 56.317 55.300 0.336 0.000 1.149 364 M CB -0.997 31.830 32.600 0.378 0.000 1.369 364 M HN 0.024 nan 8.290 nan 0.000 0.450 365 E N 1.541 121.940 120.200 0.332 0.000 2.086 365 E HA -0.176 4.174 4.350 -0.001 0.000 0.205 365 E C -0.883 175.858 176.600 0.235 0.000 1.027 365 E CA 2.234 58.812 56.400 0.296 0.000 0.830 365 E CB -1.323 28.468 29.700 0.151 0.000 0.751 365 E HN 0.245 nan 8.360 nan 0.000 0.456 366 P HA -0.162 nan 4.420 nan 0.000 0.218 366 P C 0.744 178.097 177.300 0.088 0.000 1.148 366 P CA 1.610 64.757 63.100 0.079 0.000 0.822 366 P CB 0.053 31.755 31.700 0.004 0.000 0.784 367 K N -0.954 119.478 120.400 0.053 0.000 2.097 367 K HA -0.032 4.288 4.320 -0.001 0.000 0.205 367 K C 1.916 178.555 176.600 0.065 0.000 1.050 367 K CA 1.099 57.389 56.287 0.003 0.000 0.938 367 K CB -0.991 31.448 32.500 -0.102 0.000 0.718 367 K HN 0.071 nan 8.250 nan 0.000 0.442 368 F N 1.614 121.632 119.950 0.113 0.000 2.186 368 F HA -0.120 4.407 4.527 -0.001 0.000 0.299 368 F C 1.916 177.776 175.800 0.100 0.000 1.090 368 F CA 1.310 59.370 58.000 0.101 0.000 1.307 368 F CB -0.138 38.909 39.000 0.079 0.000 1.019 368 F HN 0.113 nan 8.300 nan 0.000 0.489 369 E N -0.735 119.639 120.200 0.290 0.000 2.072 369 E HA -0.232 4.118 4.350 -0.001 0.000 0.191 369 E C 2.068 178.791 176.600 0.204 0.000 0.985 369 E CA 1.290 57.813 56.400 0.205 0.000 0.801 369 E CB -0.490 29.308 29.700 0.163 0.000 0.750 369 E HN 0.397 nan 8.360 nan 0.000 0.452 370 F N 1.965 121.952 119.950 0.063 0.000 2.102 370 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 370 F C 2.249 178.108 175.800 0.097 0.000 1.105 370 F CA 1.466 59.493 58.000 0.046 0.000 1.239 370 F CB -0.528 38.453 39.000 -0.032 0.000 0.991 370 F HN -0.068 nan 8.300 nan 0.000 0.474 371 A N 0.055 122.852 122.820 -0.039 0.000 1.902 371 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 371 A C 2.360 179.940 177.584 -0.006 0.000 1.181 371 A CA 2.022 54.005 52.037 -0.090 0.000 0.623 371 A CB -1.460 17.558 19.000 0.029 0.000 0.818 371 A HN 0.299 nan 8.150 nan 0.000 0.443 372 V N 1.431 121.384 119.914 0.065 0.000 2.332 372 V HA -0.325 3.795 4.120 -0.001 0.000 0.248 372 V C 2.689 178.793 176.094 0.017 0.000 1.055 372 V CA 2.532 64.873 62.300 0.069 0.000 1.038 372 V CB -0.740 31.142 31.823 0.099 0.000 0.651 372 V HN 0.870 nan 8.190 nan 0.000 0.450 373 K N -0.615 119.784 120.400 -0.002 0.000 2.076 373 K HA -0.148 4.172 4.320 -0.001 0.000 0.204 373 K C 2.283 178.839 176.600 -0.073 0.000 1.051 373 K CA 1.610 57.883 56.287 -0.023 0.000 0.949 373 K CB -0.635 31.872 32.500 0.011 0.000 0.726 373 K HN 0.335 nan 8.250 nan 0.000 0.443 374 F N 3.323 123.058 119.950 -0.359 0.000 2.134 374 F HA -0.123 4.404 4.527 0.000 0.000 0.299 374 F C 1.683 177.320 175.800 -0.272 0.000 1.097 374 F CA 1.534 59.265 58.000 -0.447 0.000 1.264 374 F CB -0.222 38.235 39.000 -0.905 0.000 1.001 374 F HN 0.086 nan 8.300 nan 0.000 0.479 375 N N 0.569 119.237 118.700 -0.053 0.000 2.453 375 N HA -0.075 4.664 4.740 -0.001 0.000 0.183 375 N C 1.933 177.368 175.510 -0.125 0.000 1.041 375 N CA 0.963 53.969 53.050 -0.074 0.000 0.900 375 N CB -0.601 37.897 38.487 0.018 0.000 0.961 375 N HN 0.390 nan 8.380 nan 0.000 0.443 376 A N 1.155 123.901 122.820 -0.123 0.000 1.978 376 A HA -0.083 4.236 4.320 -0.001 0.000 0.220 376 A C 2.145 179.631 177.584 -0.164 0.000 1.170 376 A CA 0.840 52.812 52.037 -0.109 0.000 0.636 376 A CB -0.645 18.303 19.000 -0.086 0.000 0.810 376 A HN 0.254 nan 8.150 nan 0.000 0.448 377 L N -1.139 119.919 121.223 -0.276 0.000 2.353 377 L HA -0.118 4.221 4.340 -0.001 0.000 0.220 377 L C 0.357 177.045 176.870 -0.304 0.000 1.133 377 L CA 0.953 55.587 54.840 -0.343 0.000 0.798 377 L CB -0.839 40.890 42.059 -0.551 0.000 0.922 377 L HN 0.500 nan 8.230 nan 0.000 0.445 378 E N 0.534 120.600 120.200 -0.223 0.000 2.297 378 E HA -0.210 4.139 4.350 -0.001 0.000 0.228 378 E C -0.342 176.191 176.600 -0.112 0.000 1.213 378 E CA 0.010 56.338 56.400 -0.121 0.000 0.712 378 E CB -1.533 28.139 29.700 -0.047 0.000 1.202 378 E HN 0.442 nan 8.360 nan 0.000 0.376 379 L N 1.104 122.204 121.223 -0.205 0.000 2.395 379 L HA 0.288 4.627 4.340 -0.001 0.000 0.269 379 L C 0.925 177.778 176.870 -0.028 0.000 1.133 379 L CA -0.408 54.337 54.840 -0.158 0.000 0.812 379 L CB 0.402 42.300 42.059 -0.269 0.000 1.125 379 L HN 0.155 nan 8.230 nan 0.000 0.452 380 D N -0.951 119.459 120.400 0.018 0.000 2.442 380 D HA 0.133 4.773 4.640 -0.001 0.000 0.254 380 D C 0.317 176.580 176.300 -0.062 0.000 1.069 380 D CA -0.662 53.333 54.000 -0.008 0.000 1.017 380 D CB 0.729 41.513 40.800 -0.026 0.000 1.172 380 D HN 0.333 nan 8.370 nan 0.000 0.561 381 D N -0.601 119.779 120.400 -0.033 0.000 2.158 381 D HA -0.185 4.455 4.640 -0.001 0.000 0.197 381 D C 1.797 177.857 176.300 -0.400 0.000 0.995 381 D CA 1.986 55.944 54.000 -0.071 0.000 0.846 381 D CB -0.256 40.735 40.800 0.318 0.000 0.941 381 D HN 0.503 nan 8.370 nan 0.000 0.456 382 S N -0.097 115.261 115.700 -0.570 0.000 2.515 382 S HA -0.075 4.395 4.470 -0.001 0.000 0.231 382 S C 1.300 175.714 174.600 -0.309 0.000 0.987 382 S CA 0.541 58.298 58.200 -0.738 0.000 0.936 382 S CB 0.248 62.805 63.200 -1.071 0.000 0.766 382 S HN 0.065 nan 8.310 nan 0.000 0.528 383 D N 1.846 122.126 120.400 -0.201 0.000 2.197 383 D HA 0.153 4.792 4.640 -0.001 0.000 0.212 383 D C 1.995 178.281 176.300 -0.023 0.000 0.963 383 D CA 0.704 54.663 54.000 -0.068 0.000 0.864 383 D CB -0.349 40.428 40.800 -0.037 0.000 1.009 383 D HN 0.350 nan 8.370 nan 0.000 0.479 384 L N 1.322 122.501 121.223 -0.073 0.000 2.127 384 L HA -0.173 4.167 4.340 -0.001 0.000 0.211 384 L C 2.596 179.447 176.870 -0.032 0.000 1.089 384 L CA 1.010 55.870 54.840 0.034 0.000 0.757 384 L CB -0.438 41.635 42.059 0.024 0.000 0.899 384 L HN -0.036 nan 8.230 nan 0.000 0.434 385 A N 0.719 123.346 122.820 -0.322 0.000 1.873 385 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 385 A C 2.187 179.885 177.584 0.190 0.000 1.193 385 A CA 1.980 53.923 52.037 -0.156 0.000 0.629 385 A CB -0.723 18.206 19.000 -0.119 0.000 0.826 385 A HN 0.405 nan 8.150 nan 0.000 0.447 386 I N -2.112 118.561 120.570 0.172 0.000 2.315 386 I HA -0.165 4.005 4.170 -0.001 0.000 0.248 386 I C 2.374 178.650 176.117 0.265 0.000 1.117 386 I CA 1.324 62.760 61.300 0.226 0.000 1.404 386 I CB -0.448 37.662 38.000 0.184 0.000 1.071 386 I HN 0.395 nan 8.210 nan 0.000 0.419 387 F N 2.171 122.196 119.950 0.125 0.000 2.134 387 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 387 F C 2.355 178.248 175.800 0.155 0.000 1.097 387 F CA 1.459 59.544 58.000 0.140 0.000 1.264 387 F CB -0.237 38.847 39.000 0.140 0.000 1.001 387 F HN -0.122 nan 8.300 nan 0.000 0.479 388 I N 0.878 121.486 120.570 0.064 0.000 2.194 388 I HA -0.311 3.859 4.170 -0.001 0.000 0.246 388 I C 2.684 178.842 176.117 0.068 0.000 1.093 388 I CA 1.567 62.867 61.300 0.001 0.000 1.355 388 I CB -2.093 35.984 38.000 0.128 0.000 1.046 388 I HN 0.272 nan 8.210 nan 0.000 0.413 389 A N 0.078 123.021 122.820 0.204 0.000 1.897 389 A HA -0.099 4.221 4.320 -0.001 0.000 0.215 389 A C 2.523 180.141 177.584 0.058 0.000 1.181 389 A CA 1.273 53.408 52.037 0.163 0.000 0.620 389 A CB -0.877 18.236 19.000 0.189 0.000 0.821 389 A HN 0.227 nan 8.150 nan 0.000 0.443 390 V N 0.377 120.315 119.914 0.039 0.000 2.490 390 V HA -0.269 3.850 4.120 -0.001 0.000 0.250 390 V C 2.382 178.443 176.094 -0.055 0.000 1.061 390 V CA 1.967 64.282 62.300 0.026 0.000 1.064 390 V CB -0.621 31.258 31.823 0.093 0.000 0.670 390 V HN 0.573 nan 8.190 nan 0.000 0.461 391 I N -0.589 119.868 120.570 -0.189 0.000 2.226 391 I HA -0.250 3.920 4.170 -0.001 0.000 0.245 391 I C 2.237 178.317 176.117 -0.061 0.000 1.100 391 I CA 1.728 62.914 61.300 -0.189 0.000 1.374 391 I CB -0.285 37.522 38.000 -0.322 0.000 1.057 391 I HN 0.241 nan 8.210 nan 0.000 0.413 392 I N 0.283 120.838 120.570 -0.026 0.000 2.142 392 I HA -0.245 3.924 4.170 -0.001 0.000 0.240 392 I C 1.219 177.385 176.117 0.081 0.000 1.078 392 I CA 0.966 62.284 61.300 0.029 0.000 1.343 392 I CB -0.204 37.799 38.000 0.005 0.000 1.046 392 I HN 0.131 nan 8.210 nan 0.000 0.405 393 L N 1.894 123.168 121.223 0.084 0.000 2.650 393 L HA 0.069 4.409 4.340 -0.001 0.000 0.239 393 L C 1.456 178.357 176.870 0.053 0.000 1.412 393 L CA 0.597 55.495 54.840 0.097 0.000 1.219 393 L CB -1.085 41.036 42.059 0.103 0.000 1.534 393 L HN 0.206 nan 8.230 nan 0.000 0.430 394 S N 0.811 116.534 115.700 0.038 0.000 2.396 394 S HA 0.157 4.627 4.470 -0.001 0.000 0.204 394 S C 1.637 176.239 174.600 0.003 0.000 1.060 394 S CA 1.208 59.416 58.200 0.013 0.000 1.098 394 S CB 0.104 63.302 63.200 -0.003 0.000 1.022 394 S HN 0.730 nan 8.310 nan 0.000 0.413 395 G N 0.365 109.154 108.800 -0.018 0.000 2.391 395 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.204 395 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.204 395 G C 0.176 175.048 174.900 -0.046 0.000 1.012 395 G CA 0.333 45.417 45.100 -0.026 0.000 0.651 395 G HN 0.428 nan 8.290 nan 0.000 0.494 396 D N 1.461 121.831 120.400 -0.051 0.000 2.325 396 D HA 0.177 4.817 4.640 -0.001 0.000 0.225 396 D C 1.080 177.307 176.300 -0.121 0.000 1.096 396 D CA 0.052 54.014 54.000 -0.064 0.000 0.844 396 D CB 0.136 40.911 40.800 -0.041 0.000 0.925 396 D HN 0.306 nan 8.370 nan 0.000 0.513 397 R N 1.295 121.696 120.500 -0.166 0.000 2.490 397 R HA 0.276 4.616 4.340 -0.001 0.000 0.280 397 R C -2.287 173.805 176.300 -0.346 0.000 1.077 397 R CA -1.814 54.078 56.100 -0.346 0.000 1.065 397 R CB -0.428 29.660 30.300 -0.353 0.000 1.003 397 R HN -0.052 nan 8.270 nan 0.000 0.470 398 P HA -0.030 nan 4.420 nan 0.000 0.266 398 P C 0.837 178.050 177.300 -0.145 0.000 1.193 398 P CA 0.941 63.891 63.100 -0.250 0.000 0.770 398 P CB 0.472 32.056 31.700 -0.194 0.000 0.836 399 G N 1.666 110.433 108.800 -0.056 0.000 2.328 399 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.256 399 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.256 399 G C 0.209 175.095 174.900 -0.024 0.000 1.014 399 G CA -0.041 45.050 45.100 -0.016 0.000 0.620 399 G HN 0.525 nan 8.290 nan 0.000 0.530 400 L N 1.487 122.680 121.223 -0.049 0.000 2.771 400 L HA -0.005 4.334 4.340 -0.001 0.000 0.278 400 L C 2.274 179.125 176.870 -0.033 0.000 1.175 400 L CA -0.055 54.760 54.840 -0.042 0.000 0.973 400 L CB 0.109 42.134 42.059 -0.056 0.000 1.286 400 L HN 0.267 nan 8.230 nan 0.000 0.481 401 L N 2.745 123.951 121.223 -0.027 0.000 2.012 401 L HA -0.138 4.202 4.340 -0.001 0.000 0.210 401 L C 1.462 178.316 176.870 -0.027 0.000 1.073 401 L CA 1.311 56.137 54.840 -0.024 0.000 0.748 401 L CB -0.317 41.728 42.059 -0.023 0.000 0.891 401 L HN 0.731 nan 8.230 nan 0.000 0.431 402 N N -1.729 116.950 118.700 -0.034 0.000 2.725 402 N HA 0.418 5.157 4.740 -0.001 0.000 0.312 402 N C 0.275 175.765 175.510 -0.033 0.000 1.295 402 N CA -0.262 52.769 53.050 -0.033 0.000 0.914 402 N CB 2.800 41.264 38.487 -0.039 0.000 1.177 402 N HN -0.186 nan 8.380 nan 0.000 0.601 403 V N -0.302 119.595 119.914 -0.029 0.000 3.601 403 V HA -0.016 4.103 4.120 -0.001 0.000 0.188 403 V C 1.744 177.828 176.094 -0.018 0.000 1.532 403 V CA -0.030 62.256 62.300 -0.025 0.000 1.069 403 V CB -0.232 31.578 31.823 -0.022 0.000 1.084 403 V HN 0.517 nan 8.190 nan 0.000 0.537 404 K N 1.233 121.624 120.400 -0.016 0.000 2.032 404 K HA -0.126 4.194 4.320 -0.001 0.000 0.209 404 K C -0.426 176.167 176.600 -0.011 0.000 1.048 404 K CA 2.317 58.598 56.287 -0.011 0.000 0.927 404 K CB -0.874 31.620 32.500 -0.010 0.000 0.712 404 K HN 0.448 nan 8.250 nan 0.000 0.441 405 P HA -0.159 nan 4.420 nan 0.000 0.216 405 P C 1.679 178.968 177.300 -0.018 0.000 1.153 405 P CA 1.369 64.456 63.100 -0.022 0.000 0.848 405 P CB -0.136 31.543 31.700 -0.035 0.000 0.787 406 I N 0.428 120.984 120.570 -0.022 0.000 2.226 406 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 406 I C 2.375 178.497 176.117 0.008 0.000 1.100 406 I CA 1.613 62.906 61.300 -0.011 0.000 1.374 406 I CB -0.675 37.314 38.000 -0.018 0.000 1.057 406 I HN 0.006 nan 8.210 nan 0.000 0.413 407 E N 0.460 120.663 120.200 0.005 0.000 2.347 407 E HA -0.163 4.187 4.350 -0.001 0.000 0.196 407 E C 1.396 178.008 176.600 0.019 0.000 1.008 407 E CA 0.625 57.033 56.400 0.014 0.000 0.852 407 E CB -0.033 29.673 29.700 0.010 0.000 0.783 407 E HN 0.507 nan 8.360 nan 0.000 0.505 408 D N 0.975 121.383 120.400 0.012 0.000 2.123 408 D HA -0.085 4.554 4.640 -0.001 0.000 0.200 408 D C 2.032 178.344 176.300 0.020 0.000 0.976 408 D CA 0.801 54.809 54.000 0.014 0.000 0.831 408 D CB 0.012 40.815 40.800 0.005 0.000 0.974 408 D HN 0.212 nan 8.370 nan 0.000 0.469 409 I N 0.894 121.477 120.570 0.021 0.000 2.202 409 I HA -0.249 3.920 4.170 -0.001 0.000 0.242 409 I C 2.697 178.841 176.117 0.044 0.000 1.091 409 I CA 0.913 62.231 61.300 0.030 0.000 1.368 409 I CB -0.240 37.782 38.000 0.037 0.000 1.058 409 I HN -0.039 nan 8.210 nan 0.000 0.410 410 Q N 1.020 120.849 119.800 0.049 0.000 2.084 410 Q HA -0.266 4.074 4.340 -0.001 0.000 0.202 410 Q C 1.669 177.712 176.000 0.073 0.000 0.978 410 Q CA 2.074 57.915 55.803 0.063 0.000 0.844 410 Q CB 0.019 28.792 28.738 0.058 0.000 0.898 410 Q HN 0.421 nan 8.270 nan 0.000 0.426 411 D N 0.143 120.579 120.400 0.060 0.000 2.133 411 D HA -0.170 4.470 4.640 -0.001 0.000 0.195 411 D C 1.537 177.875 176.300 0.063 0.000 0.997 411 D CA 1.361 55.400 54.000 0.064 0.000 0.840 411 D CB -0.332 40.495 40.800 0.046 0.000 0.947 411 D HN 0.276 nan 8.370 nan 0.000 0.452 412 N N -0.341 118.389 118.700 0.049 0.000 2.106 412 N HA -0.041 4.699 4.740 -0.001 0.000 0.188 412 N C 1.758 177.301 175.510 0.055 0.000 1.029 412 N CA 0.643 53.717 53.050 0.039 0.000 0.848 412 N CB -0.149 38.353 38.487 0.025 0.000 1.007 412 N HN 0.116 nan 8.380 nan 0.000 0.423 413 L N 0.134 121.399 121.223 0.071 0.000 2.012 413 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 413 L C 2.196 179.146 176.870 0.132 0.000 1.073 413 L CA 0.975 55.873 54.840 0.096 0.000 0.748 413 L CB -0.653 41.467 42.059 0.102 0.000 0.891 413 L HN 0.224 nan 8.230 nan 0.000 0.431 414 L N -0.776 120.543 121.223 0.160 0.000 2.043 414 L HA -0.288 4.052 4.340 -0.001 0.000 0.212 414 L C 2.742 179.699 176.870 0.146 0.000 1.075 414 L CA 1.404 56.397 54.840 0.256 0.000 0.752 414 L CB -0.603 41.629 42.059 0.287 0.000 0.891 414 L HN 0.343 nan 8.230 nan 0.000 0.432 415 Q N -0.452 119.386 119.800 0.064 0.000 2.030 415 Q HA -0.245 4.095 4.340 -0.001 0.000 0.204 415 Q C 2.469 178.441 176.000 -0.046 0.000 0.986 415 Q CA 1.856 57.645 55.803 -0.024 0.000 0.843 415 Q CB -0.289 28.446 28.738 -0.004 0.000 0.904 415 Q HN 0.591 nan 8.270 nan 0.000 0.420 416 A N 0.694 123.520 122.820 0.010 0.000 1.883 416 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 416 A C 2.019 179.613 177.584 0.017 0.000 1.186 416 A CA 1.439 53.487 52.037 0.018 0.000 0.624 416 A CB -0.778 18.253 19.000 0.053 0.000 0.822 416 A HN 0.396 nan 8.150 nan 0.000 0.444 417 L N 0.185 121.451 121.223 0.071 0.000 2.079 417 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 417 L C 2.284 179.141 176.870 -0.022 0.000 1.081 417 L CA 2.743 57.655 54.840 0.119 0.000 0.752 417 L CB -0.644 41.600 42.059 0.310 0.000 0.896 417 L HN 0.637 nan 8.230 nan 0.000 0.433 418 E N -1.065 118.964 120.200 -0.284 0.000 2.110 418 E HA -0.256 4.094 4.350 -0.001 0.000 0.193 418 E C 2.110 178.526 176.600 -0.307 0.000 0.988 418 E CA 1.340 57.337 56.400 -0.672 0.000 0.804 418 E CB -0.177 28.947 29.700 -0.960 0.000 0.745 418 E HN 0.436 nan 8.360 nan 0.000 0.458 419 L N 0.984 122.103 121.223 -0.173 0.000 2.131 419 L HA -0.090 4.250 4.340 -0.001 0.000 0.206 419 L C 2.390 179.225 176.870 -0.057 0.000 1.087 419 L CA 1.756 56.537 54.840 -0.100 0.000 0.767 419 L CB -0.663 41.357 42.059 -0.066 0.000 0.917 419 L HN 0.160 nan 8.230 nan 0.000 0.441 420 Q N -0.248 119.532 119.800 -0.034 0.000 2.061 420 Q HA -0.198 4.141 4.340 -0.001 0.000 0.204 420 Q C 2.081 178.092 176.000 0.018 0.000 0.984 420 Q CA 2.264 58.062 55.803 -0.008 0.000 0.846 420 Q CB -0.537 28.208 28.738 0.011 0.000 0.902 420 Q HN 0.582 nan 8.270 nan 0.000 0.421 421 L N -0.096 121.144 121.223 0.029 0.000 2.046 421 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 421 L C 2.473 179.384 176.870 0.069 0.000 1.077 421 L CA 1.583 56.473 54.840 0.084 0.000 0.747 421 L CB -0.498 41.595 42.059 0.057 0.000 0.896 421 L HN 0.205 nan 8.230 nan 0.000 0.432 422 K N 0.352 120.752 120.400 -0.000 0.000 1.978 422 K HA -0.182 4.138 4.320 -0.001 0.000 0.214 422 K C 2.108 178.705 176.600 -0.005 0.000 1.049 422 K CA 1.391 57.673 56.287 -0.008 0.000 0.939 422 K CB -0.408 32.066 32.500 -0.042 0.000 0.721 422 K HN 0.160 nan 8.250 nan 0.000 0.441 423 L N 1.037 122.247 121.223 -0.022 0.000 1.989 423 L HA -0.238 4.102 4.340 -0.001 0.000 0.211 423 L C 2.327 179.161 176.870 -0.061 0.000 1.071 423 L CA 1.329 56.148 54.840 -0.036 0.000 0.749 423 L CB -0.532 41.504 42.059 -0.037 0.000 0.890 423 L HN 0.259 nan 8.230 nan 0.000 0.431 424 N N -1.298 117.359 118.700 -0.071 0.000 2.396 424 N HA -0.141 4.599 4.740 -0.001 0.000 0.180 424 N C 0.598 175.860 175.510 -0.413 0.000 1.028 424 N CA 0.973 53.903 53.050 -0.201 0.000 0.893 424 N CB 0.196 38.590 38.487 -0.156 0.000 0.967 424 N HN 0.334 nan 8.380 nan 0.000 0.440 425 H N -1.723 117.317 119.070 -0.051 0.000 2.716 425 H HA 0.215 4.771 4.556 -0.001 0.000 0.230 425 H C -1.900 173.405 175.328 -0.038 0.000 1.401 425 H CA -1.156 54.864 56.048 -0.048 0.000 1.168 425 H CB 1.326 31.055 29.762 -0.055 0.000 1.935 425 H HN 0.193 nan 8.280 nan 0.000 0.538 426 P HA -0.250 nan 4.420 nan 0.000 0.218 426 P C 1.670 178.981 177.300 0.018 0.000 1.152 426 P CA 1.585 64.691 63.100 0.011 0.000 0.857 426 P CB 0.369 32.062 31.700 -0.013 0.000 0.787 427 E N -0.747 119.466 120.200 0.023 0.000 2.489 427 E HA 0.032 4.382 4.350 -0.001 0.000 0.193 427 E C 0.268 176.881 176.600 0.021 0.000 1.057 427 E CA 0.266 56.676 56.400 0.017 0.000 0.866 427 E CB -0.698 29.008 29.700 0.010 0.000 0.916 427 E HN 0.027 nan 8.360 nan 0.000 0.500 428 S N 1.072 116.794 115.700 0.037 0.000 2.464 428 S HA 0.218 4.688 4.470 -0.001 0.000 0.313 428 S C -0.320 174.281 174.600 0.001 0.000 1.078 428 S CA -0.436 57.771 58.200 0.010 0.000 1.096 428 S CB 0.110 63.306 63.200 -0.007 0.000 1.032 428 S HN 0.209 nan 8.310 nan 0.000 0.498 429 S N 3.763 119.461 115.700 -0.002 0.000 2.498 429 S HA 0.175 4.644 4.470 -0.001 0.000 0.281 429 S C 0.555 175.156 174.600 0.003 0.000 1.265 429 S CA 0.272 58.474 58.200 0.003 0.000 1.071 429 S CB -0.072 63.129 63.200 0.002 0.000 0.894 429 S HN 0.896 nan 8.310 nan 0.000 0.491 430 Q N 2.321 122.135 119.800 0.023 0.000 2.489 430 Q HA -0.167 4.173 4.340 -0.001 0.000 0.259 430 Q C 0.423 176.439 176.000 0.026 0.000 0.934 430 Q CA 0.810 56.637 55.803 0.040 0.000 1.131 430 Q CB -2.013 26.739 28.738 0.022 0.000 1.472 430 Q HN 0.785 nan 8.270 nan 0.000 0.560 431 L N -0.634 120.594 121.223 0.008 0.000 2.042 431 L HA -0.079 4.261 4.340 -0.001 0.000 0.210 431 L C 1.609 178.487 176.870 0.012 0.000 1.076 431 L CA 2.429 57.240 54.840 -0.049 0.000 0.749 431 L CB -0.544 41.450 42.059 -0.109 0.000 0.893 431 L HN 0.501 nan 8.230 nan 0.000 0.432 432 F N 0.650 120.555 119.950 -0.075 0.000 2.015 432 F HA -0.315 4.212 4.527 -0.001 0.000 0.297 432 F C 2.420 178.201 175.800 -0.032 0.000 1.141 432 F CA 2.000 59.973 58.000 -0.045 0.000 1.192 432 F CB -1.201 37.792 39.000 -0.011 0.000 0.957 432 F HN 0.164 nan 8.300 nan 0.000 0.491 433 A N 0.582 123.359 122.820 -0.072 0.000 1.917 433 A HA -0.248 4.072 4.320 -0.001 0.000 0.219 433 A C 2.286 179.788 177.584 -0.137 0.000 1.182 433 A CA 2.109 54.040 52.037 -0.177 0.000 0.633 433 A CB -0.766 18.211 19.000 -0.039 0.000 0.819 433 A HN 0.473 nan 8.150 nan 0.000 0.448 434 K N -0.883 119.462 120.400 -0.092 0.000 2.063 434 K HA -0.151 4.169 4.320 -0.001 0.000 0.208 434 K C 1.944 178.474 176.600 -0.118 0.000 1.048 434 K CA 1.420 57.653 56.287 -0.090 0.000 0.928 434 K CB -0.699 31.742 32.500 -0.098 0.000 0.713 434 K HN 0.469 nan 8.250 nan 0.000 0.442 435 L N 1.634 122.746 121.223 -0.185 0.000 2.046 435 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 435 L C 2.128 178.912 176.870 -0.143 0.000 1.077 435 L CA 1.404 56.085 54.840 -0.265 0.000 0.747 435 L CB -0.495 41.338 42.059 -0.377 0.000 0.896 435 L HN 0.078 nan 8.230 nan 0.000 0.432 436 L N -1.018 120.120 121.223 -0.140 0.000 2.083 436 L HA -0.240 4.100 4.340 -0.001 0.000 0.209 436 L C 2.594 179.487 176.870 0.038 0.000 1.083 436 L CA 1.302 56.122 54.840 -0.033 0.000 0.752 436 L CB -0.601 41.330 42.059 -0.213 0.000 0.899 436 L HN 0.414 nan 8.230 nan 0.000 0.433 437 Q N -0.323 119.478 119.800 0.002 0.000 2.226 437 Q HA -0.164 4.176 4.340 -0.001 0.000 0.204 437 Q C 2.090 178.158 176.000 0.114 0.000 0.975 437 Q CA 0.882 56.710 55.803 0.042 0.000 0.866 437 Q CB 0.068 28.817 28.738 0.018 0.000 0.915 437 Q HN 0.297 nan 8.270 nan 0.000 0.440 438 K N 0.422 120.919 120.400 0.163 0.000 2.209 438 K HA -0.064 4.256 4.320 -0.001 0.000 0.204 438 K C 1.781 178.581 176.600 0.334 0.000 1.048 438 K CA 0.990 57.467 56.287 0.317 0.000 0.940 438 K CB -0.117 32.648 32.500 0.443 0.000 0.729 438 K HN 0.364 nan 8.250 nan 0.000 0.451 439 M N -0.004 119.780 119.600 0.307 0.000 2.346 439 M HA -0.148 4.332 4.480 -0.001 0.000 0.263 439 M C 2.156 178.534 176.300 0.129 0.000 1.064 439 M CA 1.308 56.759 55.300 0.251 0.000 1.083 439 M CB -0.401 32.331 32.600 0.221 0.000 1.399 439 M HN 0.061 nan 8.290 nan 0.000 0.435 440 T N 0.132 114.756 114.554 0.116 0.000 2.812 440 T HA -0.117 4.233 4.350 -0.001 0.000 0.264 440 T C 0.973 175.702 174.700 0.049 0.000 1.042 440 T CA 1.696 63.839 62.100 0.071 0.000 1.140 440 T CB -0.149 68.757 68.868 0.064 0.000 0.870 440 T HN 0.337 nan 8.240 nan 0.000 0.445 441 D N 0.989 121.435 120.400 0.077 0.000 2.178 441 D HA -0.006 4.633 4.640 -0.001 0.000 0.201 441 D C 2.038 178.233 176.300 -0.175 0.000 0.980 441 D CA 0.721 54.734 54.000 0.021 0.000 0.842 441 D CB -0.278 40.639 40.800 0.196 0.000 0.948 441 D HN 0.384 nan 8.370 nan 0.000 0.472 442 L N 0.118 121.218 121.223 -0.204 0.000 2.027 442 L HA -0.115 4.224 4.340 -0.001 0.000 0.206 442 L C 2.553 179.364 176.870 -0.099 0.000 1.074 442 L CA 0.810 55.490 54.840 -0.267 0.000 0.745 442 L CB -0.314 41.663 42.059 -0.137 0.000 0.898 442 L HN -0.035 nan 8.230 nan 0.000 0.433 443 R N 0.238 120.724 120.500 -0.024 0.000 2.094 443 R HA -0.176 4.163 4.340 -0.001 0.000 0.239 443 R C 2.324 178.626 176.300 0.003 0.000 1.137 443 R CA 1.496 57.608 56.100 0.020 0.000 0.943 443 R CB -0.743 29.578 30.300 0.035 0.000 0.850 443 R HN 0.459 nan 8.270 nan 0.000 0.433 444 Q N 0.382 120.170 119.800 -0.021 0.000 2.045 444 Q HA -0.146 4.194 4.340 -0.001 0.000 0.206 444 Q C 2.392 178.359 176.000 -0.055 0.000 0.991 444 Q CA 1.454 57.241 55.803 -0.027 0.000 0.851 444 Q CB -0.582 28.140 28.738 -0.027 0.000 0.911 444 Q HN 0.427 nan 8.270 nan 0.000 0.418 445 I N 0.448 120.943 120.570 -0.125 0.000 2.185 445 I HA -0.281 3.889 4.170 -0.001 0.000 0.246 445 I C 2.360 178.400 176.117 -0.129 0.000 1.088 445 I CA 1.050 62.227 61.300 -0.204 0.000 1.347 445 I CB -0.428 37.317 38.000 -0.425 0.000 1.041 445 I HN 0.003 nan 8.210 nan 0.000 0.415 446 V N 0.386 120.287 119.914 -0.020 0.000 2.490 446 V HA -0.267 3.853 4.120 -0.001 0.000 0.250 446 V C 2.409 178.574 176.094 0.117 0.000 1.061 446 V CA 2.344 64.721 62.300 0.127 0.000 1.064 446 V CB -0.792 31.133 31.823 0.168 0.000 0.670 446 V HN 0.489 nan 8.190 nan 0.000 0.461 447 T N -0.452 114.135 114.554 0.055 0.000 2.851 447 T HA -0.116 4.234 4.350 -0.001 0.000 0.262 447 T C 1.769 176.470 174.700 0.002 0.000 1.043 447 T CA 1.316 63.437 62.100 0.036 0.000 1.140 447 T CB -0.144 68.736 68.868 0.021 0.000 0.872 447 T HN 0.614 nan 8.240 nan 0.000 0.446 448 E N 0.215 120.404 120.200 -0.019 0.000 2.150 448 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 448 E C 2.033 178.590 176.600 -0.072 0.000 0.985 448 E CA 0.950 57.314 56.400 -0.061 0.000 0.814 448 E CB -0.190 29.465 29.700 -0.075 0.000 0.752 448 E HN 0.564 nan 8.360 nan 0.000 0.466 449 H N 0.890 119.906 119.070 -0.091 0.000 2.321 449 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 449 H C 2.065 177.348 175.328 -0.074 0.000 1.087 449 H CA 1.686 57.712 56.048 -0.036 0.000 1.319 449 H CB -0.111 29.672 29.762 0.036 0.000 1.379 449 H HN -0.084 nan 8.280 nan 0.000 0.501 450 V N 1.328 121.230 119.914 -0.020 0.000 2.255 450 V HA -0.356 3.764 4.120 -0.001 0.000 0.247 450 V C 2.485 178.457 176.094 -0.203 0.000 1.051 450 V CA 2.368 64.567 62.300 -0.169 0.000 1.018 450 V CB -0.754 31.035 31.823 -0.057 0.000 0.641 450 V HN 0.709 nan 8.190 nan 0.000 0.445 451 Q N -0.320 119.391 119.800 -0.149 0.000 2.170 451 Q HA -0.183 4.157 4.340 -0.001 0.000 0.203 451 Q C 2.181 178.052 176.000 -0.216 0.000 0.976 451 Q CA 1.835 57.544 55.803 -0.156 0.000 0.858 451 Q CB -0.515 28.150 28.738 -0.122 0.000 0.907 451 Q HN 0.532 nan 8.270 nan 0.000 0.433 452 L N -0.051 120.997 121.223 -0.291 0.000 2.056 452 L HA -0.176 4.164 4.340 -0.001 0.000 0.207 452 L C 2.316 179.002 176.870 -0.307 0.000 1.078 452 L CA 0.510 55.098 54.840 -0.420 0.000 0.749 452 L CB -0.364 41.252 42.059 -0.737 0.000 0.901 452 L HN 0.224 nan 8.230 nan 0.000 0.433 453 L N -0.459 120.611 121.223 -0.254 0.000 2.043 453 L HA -0.273 4.067 4.340 -0.001 0.000 0.212 453 L C 2.700 179.462 176.870 -0.180 0.000 1.075 453 L CA 1.764 56.488 54.840 -0.193 0.000 0.752 453 L CB -0.796 41.042 42.059 -0.369 0.000 0.891 453 L HN 0.298 nan 8.230 nan 0.000 0.432 454 Q N -1.040 118.646 119.800 -0.190 0.000 2.170 454 Q HA -0.132 4.208 4.340 -0.001 0.000 0.203 454 Q C 2.328 178.248 176.000 -0.133 0.000 0.976 454 Q CA 1.451 57.167 55.803 -0.144 0.000 0.858 454 Q CB -0.366 28.296 28.738 -0.127 0.000 0.907 454 Q HN 0.418 nan 8.270 nan 0.000 0.433 455 V N 0.919 120.734 119.914 -0.165 0.000 2.358 455 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 455 V C 2.288 178.285 176.094 -0.161 0.000 1.047 455 V CA 1.240 63.441 62.300 -0.165 0.000 1.035 455 V CB -0.447 31.249 31.823 -0.211 0.000 0.658 455 V HN 0.282 nan 8.190 nan 0.000 0.452 456 I N 0.100 120.558 120.570 -0.187 0.000 2.226 456 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 456 I C 2.518 178.579 176.117 -0.093 0.000 1.100 456 I CA 1.416 62.607 61.300 -0.181 0.000 1.374 456 I CB -0.359 37.515 38.000 -0.210 0.000 1.057 456 I HN 0.248 nan 8.210 nan 0.000 0.413 457 K N 1.535 121.886 120.400 -0.083 0.000 2.360 457 K HA -0.157 4.162 4.320 -0.001 0.000 0.201 457 K C 1.697 178.272 176.600 -0.041 0.000 1.046 457 K CA 1.524 57.781 56.287 -0.050 0.000 0.940 457 K CB -0.004 32.463 32.500 -0.055 0.000 0.748 457 K HN 0.278 nan 8.250 nan 0.000 0.465 458 K N -1.743 118.624 120.400 -0.056 0.000 2.365 458 K HA 0.070 4.390 4.320 -0.001 0.000 0.195 458 K C 1.259 177.836 176.600 -0.037 0.000 1.079 458 K CA 1.020 57.281 56.287 -0.044 0.000 0.979 458 K CB 0.745 33.213 32.500 -0.052 0.000 0.929 458 K HN 0.254 nan 8.250 nan 0.000 0.523 459 T N -1.161 113.365 114.554 -0.048 0.000 3.107 459 T HA 0.129 4.479 4.350 -0.001 0.000 0.249 459 T C 0.203 174.906 174.700 0.004 0.000 1.096 459 T CA 0.114 62.196 62.100 -0.030 0.000 1.012 459 T CB 0.126 68.964 68.868 -0.050 0.000 0.977 459 T HN -0.122 nan 8.240 nan 0.000 0.527 460 E N 1.507 121.712 120.200 0.008 0.000 2.908 460 E HA 0.248 4.598 4.350 -0.001 0.000 0.291 460 E C 0.876 177.492 176.600 0.027 0.000 1.154 460 E CA -0.154 56.269 56.400 0.038 0.000 0.784 460 E CB 0.740 30.492 29.700 0.087 0.000 1.500 460 E HN 0.314 nan 8.360 nan 0.000 0.382 461 T N -1.286 113.279 114.554 0.018 0.000 3.051 461 T HA -0.162 4.188 4.350 -0.001 0.000 0.269 461 T C 1.105 175.817 174.700 0.021 0.000 1.127 461 T CA 1.303 63.411 62.100 0.014 0.000 1.107 461 T CB -0.010 68.864 68.868 0.009 0.000 0.898 461 T HN 0.359 nan 8.240 nan 0.000 0.517 462 D N 0.640 121.058 120.400 0.030 0.000 2.240 462 D HA 0.033 4.672 4.640 -0.001 0.000 0.206 462 D C 0.972 177.298 176.300 0.043 0.000 0.963 462 D CA 0.062 54.081 54.000 0.033 0.000 0.863 462 D CB -0.348 40.472 40.800 0.035 0.000 0.973 462 D HN 0.397 nan 8.370 nan 0.000 0.501 463 M N 1.290 120.923 119.600 0.055 0.000 2.238 463 M HA 0.157 4.636 4.480 -0.001 0.000 0.347 463 M C -0.186 176.147 176.300 0.055 0.000 1.173 463 M CA 0.106 55.447 55.300 0.069 0.000 1.147 463 M CB 1.328 33.986 32.600 0.097 0.000 1.547 463 M HN -0.054 nan 8.290 nan 0.000 0.455 464 S N 3.204 118.943 115.700 0.064 0.000 2.756 464 S HA 0.479 4.949 4.470 -0.001 0.000 0.303 464 S C -0.897 173.751 174.600 0.080 0.000 1.135 464 S CA -1.049 57.185 58.200 0.056 0.000 1.066 464 S CB 1.223 64.447 63.200 0.040 0.000 1.008 464 S HN 0.608 nan 8.310 nan 0.000 0.482 465 L N 5.382 126.655 121.223 0.082 0.000 2.477 465 L HA 0.231 4.571 4.340 -0.001 0.000 0.272 465 L C 0.725 177.689 176.870 0.157 0.000 1.157 465 L CA 0.441 55.358 54.840 0.127 0.000 0.889 465 L CB -0.308 41.819 42.059 0.114 0.000 1.158 465 L HN 0.926 nan 8.230 nan 0.000 0.473 466 H N 7.085 126.210 119.070 0.092 0.000 3.134 466 H HA -0.055 4.501 4.556 -0.000 0.000 0.326 466 H C -1.849 173.522 175.328 0.072 0.000 1.017 466 H CA -0.543 55.552 56.048 0.078 0.000 1.359 466 H CB 0.848 30.656 29.762 0.077 0.000 1.300 466 H HN 0.550 nan 8.280 nan 0.000 0.596 467 P HA -0.214 nan 4.420 nan 0.000 0.213 467 P C 2.023 179.463 177.300 0.233 0.000 1.170 467 P CA 0.892 64.043 63.100 0.086 0.000 0.902 467 P CB 0.096 31.755 31.700 -0.067 0.000 0.789 468 L N -1.114 120.354 121.223 0.407 0.000 2.349 468 L HA -0.149 4.191 4.340 -0.001 0.000 0.220 468 L C 1.734 178.659 176.870 0.091 0.000 1.130 468 L CA 1.751 56.695 54.840 0.173 0.000 0.791 468 L CB -0.732 41.367 42.059 0.066 0.000 0.918 468 L HN 0.072 nan 8.230 nan 0.000 0.444 469 L N -1.588 119.738 121.223 0.172 0.000 2.357 469 L HA -0.066 4.274 4.340 -0.001 0.000 0.211 469 L C 2.433 179.444 176.870 0.235 0.000 1.075 469 L CA 0.244 55.179 54.840 0.158 0.000 0.830 469 L CB -0.051 42.156 42.059 0.248 0.000 0.996 469 L HN 0.237 nan 8.230 nan 0.000 0.467 470 Q N -0.279 119.653 119.800 0.220 0.000 2.123 470 Q HA -0.180 4.159 4.340 -0.001 0.000 0.199 470 Q C 1.995 178.079 176.000 0.141 0.000 0.966 470 Q CA 0.944 56.867 55.803 0.201 0.000 0.845 470 Q CB 0.161 28.978 28.738 0.132 0.000 0.907 470 Q HN 0.253 nan 8.270 nan 0.000 0.439 471 E N 0.983 121.238 120.200 0.091 0.000 2.072 471 E HA -0.140 4.210 4.350 -0.001 0.000 0.191 471 E C 1.841 178.447 176.600 0.010 0.000 0.985 471 E CA 0.915 57.344 56.400 0.048 0.000 0.801 471 E CB -0.033 29.690 29.700 0.037 0.000 0.750 471 E HN 0.369 nan 8.360 nan 0.000 0.452 472 I N 0.126 120.674 120.570 -0.037 0.000 2.179 472 I HA -0.242 3.928 4.170 -0.001 0.000 0.242 472 I C 0.726 176.742 176.117 -0.169 0.000 1.088 472 I CA 0.573 61.785 61.300 -0.147 0.000 1.357 472 I CB -0.227 37.626 38.000 -0.245 0.000 1.051 472 I HN -0.015 nan 8.210 nan 0.000 0.409 473 Y N 1.250 121.555 120.300 0.009 0.000 2.457 473 Y HA 0.205 4.754 4.550 -0.001 0.000 0.341 473 Y C 0.560 176.441 175.900 -0.032 0.000 1.240 473 Y CA 0.438 58.527 58.100 -0.018 0.000 1.437 473 Y CB 0.403 38.867 38.460 0.007 0.000 1.328 473 Y HN -0.016 nan 8.280 nan 0.000 0.588 474 K N 0.022 120.530 120.400 0.181 0.000 2.128 474 K HA 0.457 4.777 4.320 -0.001 0.000 0.254 474 K C -1.873 174.770 176.600 0.072 0.000 0.872 474 K CA -0.671 55.667 56.287 0.086 0.000 0.733 474 K CB 1.304 33.828 32.500 0.041 0.000 1.521 474 K HN 0.526 nan 8.250 nan 0.000 0.406 475 D N -0.003 120.427 120.400 0.051 0.000 2.552 475 D HA 0.569 5.209 4.640 -0.001 0.000 0.239 475 D C -0.917 175.410 176.300 0.046 0.000 1.139 475 D CA -0.432 53.590 54.000 0.036 0.000 0.914 475 D CB 1.582 42.392 40.800 0.018 0.000 1.461 475 D HN 0.610 nan 8.370 nan 0.000 0.462 476 L N 0.000 121.245 121.223 0.037 0.000 2.949 476 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 476 L CA 0.000 54.865 54.840 0.042 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