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 3hod_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 0.000 176.600 176.600 -0.001 0.000 1.382 207 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 207 E CB 0.000 29.701 29.700 0.002 0.000 0.812 208 S N 2.649 118.347 115.700 -0.004 0.000 2.442 208 S HA -0.126 4.343 4.470 -0.001 0.000 0.236 208 S C 1.893 176.493 174.600 0.000 0.000 1.007 208 S CA 0.940 59.136 58.200 -0.006 0.000 0.965 208 S CB -0.171 63.023 63.200 -0.011 0.000 0.773 208 S HN 0.595 nan 8.310 nan 0.000 0.504 209 A N 2.437 125.259 122.820 0.003 0.000 1.902 209 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 209 A C 2.036 179.628 177.584 0.012 0.000 1.181 209 A CA 1.685 53.726 52.037 0.007 0.000 0.623 209 A CB -0.818 18.186 19.000 0.007 0.000 0.818 209 A HN 0.475 nan 8.150 nan 0.000 0.443 210 D N -0.130 120.276 120.400 0.010 0.000 2.178 210 D HA -0.064 4.575 4.640 -0.001 0.000 0.202 210 D C 1.924 178.235 176.300 0.019 0.000 0.974 210 D CA 0.879 54.886 54.000 0.012 0.000 0.841 210 D CB -0.175 40.630 40.800 0.008 0.000 0.953 210 D HN 0.470 nan 8.370 nan 0.000 0.478 211 L N 0.437 121.670 121.223 0.016 0.000 2.141 211 L HA -0.085 4.254 4.340 -0.001 0.000 0.209 211 L C 2.437 179.326 176.870 0.032 0.000 1.094 211 L CA 0.648 55.502 54.840 0.022 0.000 0.763 211 L CB -0.148 41.915 42.059 0.008 0.000 0.908 211 L HN -0.128 nan 8.230 nan 0.000 0.437 212 R N 0.361 120.877 120.500 0.027 0.000 2.090 212 R HA -0.007 4.332 4.340 -0.001 0.000 0.228 212 R C 2.314 178.648 176.300 0.056 0.000 1.110 212 R CA 1.326 57.446 56.100 0.034 0.000 0.973 212 R CB -0.947 29.366 30.300 0.022 0.000 0.869 212 R HN 0.315 nan 8.270 nan 0.000 0.440 213 A N 1.107 123.959 122.820 0.053 0.000 1.930 213 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 213 A C 2.145 179.791 177.584 0.103 0.000 1.175 213 A CA 1.013 53.092 52.037 0.069 0.000 0.627 213 A CB -0.424 18.603 19.000 0.045 0.000 0.815 213 A HN 0.214 nan 8.150 nan 0.000 0.443 214 L N -0.325 120.951 121.223 0.089 0.000 2.093 214 L HA 0.030 4.369 4.340 -0.001 0.000 0.208 214 L C 2.591 179.566 176.870 0.175 0.000 1.085 214 L CA 2.037 56.949 54.840 0.120 0.000 0.755 214 L CB -0.805 41.302 42.059 0.079 0.000 0.904 214 L HN 0.314 nan 8.230 nan 0.000 0.435 215 A N -0.603 122.297 122.820 0.133 0.000 1.902 215 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 215 A C 2.247 179.937 177.584 0.177 0.000 1.181 215 A CA 1.838 53.956 52.037 0.134 0.000 0.623 215 A CB -0.507 18.540 19.000 0.079 0.000 0.818 215 A HN 0.376 nan 8.150 nan 0.000 0.443 216 K N -0.703 119.798 120.400 0.168 0.000 2.026 216 K HA -0.135 4.185 4.320 -0.001 0.000 0.208 216 K C 1.906 178.626 176.600 0.200 0.000 1.048 216 K CA 1.835 58.237 56.287 0.192 0.000 0.929 216 K CB -0.801 31.786 32.500 0.145 0.000 0.713 216 K HN 0.771 nan 8.250 nan 0.000 0.439 217 H N 0.344 119.482 119.070 0.114 0.000 2.265 217 H HA -0.076 4.480 4.556 -0.001 0.000 0.295 217 H C 1.727 177.141 175.328 0.143 0.000 1.084 217 H CA 2.246 58.353 56.048 0.098 0.000 1.261 217 H CB -0.323 29.479 29.762 0.067 0.000 1.360 217 H HN 0.069 nan 8.280 nan 0.000 0.487 218 L N -0.908 120.398 121.223 0.138 0.000 2.046 218 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 218 L C 2.379 179.436 176.870 0.312 0.000 1.077 218 L CA 1.461 56.424 54.840 0.206 0.000 0.747 218 L CB -0.673 41.577 42.059 0.319 0.000 0.896 218 L HN 0.357 nan 8.230 nan 0.000 0.432 219 Y N 1.176 121.542 120.300 0.110 0.000 2.181 219 Y HA -0.310 4.240 4.550 -0.000 0.000 0.288 219 Y C 2.254 178.227 175.900 0.121 0.000 1.146 219 Y CA 1.730 59.872 58.100 0.069 0.000 1.164 219 Y CB -0.523 37.945 38.460 0.014 0.000 0.982 219 Y HN 0.291 nan 8.280 nan 0.000 0.515 220 D N -0.941 119.423 120.400 -0.059 0.000 2.104 220 D HA -0.168 4.472 4.640 -0.001 0.000 0.194 220 D C 2.071 178.314 176.300 -0.096 0.000 0.994 220 D CA 1.990 55.895 54.000 -0.159 0.000 0.830 220 D CB -0.093 40.649 40.800 -0.097 0.000 0.959 220 D HN 0.337 nan 8.370 nan 0.000 0.452 221 S N -1.238 114.431 115.700 -0.051 0.000 2.402 221 S HA -0.127 4.343 4.470 -0.001 0.000 0.229 221 S C 1.695 176.403 174.600 0.180 0.000 1.021 221 S CA 0.612 58.822 58.200 0.017 0.000 0.974 221 S CB -0.586 62.586 63.200 -0.047 0.000 0.800 221 S HN 0.464 nan 8.310 nan 0.000 0.484 222 Y N 2.392 122.782 120.300 0.150 0.000 2.145 222 Y HA -0.151 4.399 4.550 -0.000 0.000 0.286 222 Y C 1.972 177.893 175.900 0.035 0.000 1.145 222 Y CA 1.329 59.472 58.100 0.072 0.000 1.148 222 Y CB -0.235 38.308 38.460 0.139 0.000 0.981 222 Y HN 0.089 nan 8.280 nan 0.000 0.507 223 I N 0.973 121.656 120.570 0.190 0.000 2.264 223 I HA -0.290 3.879 4.170 -0.001 0.000 0.248 223 I C 2.006 178.091 176.117 -0.054 0.000 1.111 223 I CA 1.666 62.990 61.300 0.040 0.000 1.382 223 I CB -1.198 36.727 38.000 -0.125 0.000 1.060 223 I HN 0.326 nan 8.210 nan 0.000 0.418 224 K N 0.097 120.448 120.400 -0.083 0.000 2.288 224 K HA -0.007 4.313 4.320 -0.001 0.000 0.201 224 K C 2.073 178.563 176.600 -0.183 0.000 1.048 224 K CA 1.030 57.252 56.287 -0.109 0.000 0.956 224 K CB 0.018 32.464 32.500 -0.090 0.000 0.746 224 K HN 0.163 nan 8.250 nan 0.000 0.461 225 S N 0.016 115.521 115.700 -0.324 0.000 2.483 225 S HA 0.148 4.618 4.470 -0.001 0.000 0.221 225 S C -0.061 174.102 174.600 -0.729 0.000 1.030 225 S CA 0.128 57.983 58.200 -0.575 0.000 0.925 225 S CB 0.221 62.924 63.200 -0.827 0.000 0.795 225 S HN 0.058 nan 8.310 nan 0.000 0.511 226 F N 1.869 121.649 119.950 -0.282 0.000 2.347 226 F HA 0.425 4.952 4.527 -0.001 0.000 0.366 226 F C -1.985 173.701 175.800 -0.190 0.000 1.107 226 F CA -2.610 55.205 58.000 -0.309 0.000 1.058 226 F CB 0.797 39.452 39.000 -0.575 0.000 1.236 226 F HN -0.071 nan 8.300 nan 0.000 0.456 227 P HA -0.154 nan 4.420 nan 0.000 0.216 227 P C 0.097 177.422 177.300 0.042 0.000 1.150 227 P CA 0.997 64.108 63.100 0.018 0.000 0.837 227 P CB 0.377 32.085 31.700 0.012 0.000 0.786 228 L N 0.565 121.818 121.223 0.051 0.000 2.313 228 L HA 0.327 4.667 4.340 -0.001 0.000 0.273 228 L C 0.217 177.120 176.870 0.055 0.000 1.028 228 L CA -0.670 54.203 54.840 0.054 0.000 0.871 228 L CB -0.098 41.992 42.059 0.052 0.000 1.242 228 L HN -0.114 nan 8.230 nan 0.000 0.434 229 T N 0.039 114.649 114.554 0.094 0.000 2.788 229 T HA 0.193 4.542 4.350 -0.001 0.000 0.287 229 T C 1.059 175.844 174.700 0.143 0.000 1.007 229 T CA -0.183 62.011 62.100 0.158 0.000 1.005 229 T CB 0.928 69.936 68.868 0.233 0.000 1.012 229 T HN 0.641 nan 8.240 nan 0.000 0.530 230 K N 0.241 120.748 120.400 0.177 0.000 2.148 230 K HA -0.017 4.302 4.320 -0.001 0.000 0.204 230 K C 2.431 179.098 176.600 0.112 0.000 1.050 230 K CA 1.033 57.399 56.287 0.132 0.000 0.942 230 K CB -0.808 31.770 32.500 0.131 0.000 0.724 230 K HN 0.715 nan 8.250 nan 0.000 0.446 231 A N 1.722 124.617 122.820 0.125 0.000 1.883 231 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 231 A C 2.064 179.699 177.584 0.085 0.000 1.186 231 A CA 1.974 54.071 52.037 0.100 0.000 0.624 231 A CB -0.523 18.547 19.000 0.117 0.000 0.822 231 A HN 0.392 nan 8.150 nan 0.000 0.444 232 K N -0.548 119.908 120.400 0.092 0.000 2.097 232 K HA -0.002 4.318 4.320 -0.001 0.000 0.205 232 K C 2.154 178.799 176.600 0.075 0.000 1.050 232 K CA 1.096 57.429 56.287 0.077 0.000 0.938 232 K CB -0.319 32.227 32.500 0.077 0.000 0.718 232 K HN 0.357 nan 8.250 nan 0.000 0.442 233 A N 1.618 124.489 122.820 0.085 0.000 1.877 233 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 233 A C 2.010 179.642 177.584 0.080 0.000 1.186 233 A CA 1.298 53.389 52.037 0.090 0.000 0.620 233 A CB -0.424 18.635 19.000 0.100 0.000 0.822 233 A HN 0.217 nan 8.150 nan 0.000 0.443 234 R N -0.042 120.501 120.500 0.071 0.000 2.092 234 R HA 0.005 4.344 4.340 -0.001 0.000 0.231 234 R C 2.314 178.637 176.300 0.038 0.000 1.119 234 R CA 1.400 57.533 56.100 0.055 0.000 0.970 234 R CB -1.643 28.686 30.300 0.049 0.000 0.864 234 R HN 0.524 nan 8.270 nan 0.000 0.440 235 A N 1.029 123.873 122.820 0.041 0.000 1.933 235 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 235 A C 2.315 179.913 177.584 0.023 0.000 1.175 235 A CA 1.197 53.251 52.037 0.029 0.000 0.628 235 A CB -0.469 18.552 19.000 0.035 0.000 0.814 235 A HN 0.208 nan 8.150 nan 0.000 0.444 236 I N -0.629 119.961 120.570 0.034 0.000 2.233 236 I HA -0.213 3.957 4.170 -0.001 0.000 0.243 236 I C 2.338 178.453 176.117 -0.004 0.000 1.093 236 I CA 0.979 62.296 61.300 0.027 0.000 1.380 236 I CB -0.305 37.729 38.000 0.056 0.000 1.067 236 I HN 0.271 nan 8.210 nan 0.000 0.413 237 L N 0.278 121.503 121.223 0.003 0.000 2.056 237 L HA -0.107 4.232 4.340 -0.001 0.000 0.207 237 L C 1.352 178.184 176.870 -0.064 0.000 1.078 237 L CA 1.017 55.830 54.840 -0.045 0.000 0.749 237 L CB -0.826 41.242 42.059 0.015 0.000 0.901 237 L HN 0.359 nan 8.230 nan 0.000 0.433 238 T N -1.743 112.794 114.554 -0.028 0.000 2.978 238 T HA 0.204 4.553 4.350 -0.001 0.000 0.278 238 T C 1.434 176.112 174.700 -0.037 0.000 0.945 238 T CA -0.063 62.019 62.100 -0.031 0.000 1.070 238 T CB 0.818 69.679 68.868 -0.012 0.000 0.948 238 T HN 0.327 nan 8.240 nan 0.000 0.617 239 G N 3.501 112.266 108.800 -0.059 0.000 2.697 239 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.223 239 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.223 239 G C 1.594 176.473 174.900 -0.034 0.000 1.083 239 G CA 0.288 45.355 45.100 -0.055 0.000 0.722 239 G HN 0.616 nan 8.290 nan 0.000 0.604 240 K N 0.277 120.661 120.400 -0.027 0.000 2.211 240 K HA -0.063 4.257 4.320 -0.001 0.000 0.204 240 K C 0.754 177.347 176.600 -0.011 0.000 1.047 240 K CA 0.769 57.046 56.287 -0.018 0.000 0.935 240 K CB -0.544 31.948 32.500 -0.013 0.000 0.728 240 K HN 0.256 nan 8.250 nan 0.000 0.452 241 T N 2.144 116.692 114.554 -0.009 0.000 3.149 241 T HA 0.124 4.474 4.350 -0.001 0.000 0.373 241 T C 0.169 174.868 174.700 -0.002 0.000 1.364 241 T CA -0.430 61.669 62.100 -0.002 0.000 1.110 241 T CB 0.671 69.542 68.868 0.005 0.000 1.127 241 T HN 0.155 nan 8.240 nan 0.000 0.576 242 T N -0.961 113.591 114.554 -0.003 0.000 3.285 242 T HA 0.198 4.548 4.350 -0.001 0.000 0.232 242 T C 0.566 175.270 174.700 0.007 0.000 0.973 242 T CA -0.670 61.429 62.100 -0.000 0.000 1.023 242 T CB 0.016 68.881 68.868 -0.005 0.000 1.158 242 T HN 0.230 nan 8.240 nan 0.000 0.590 243 D N 1.582 121.989 120.400 0.012 0.000 2.289 243 D HA 0.067 4.707 4.640 -0.001 0.000 0.207 243 D C 0.655 176.968 176.300 0.021 0.000 0.966 243 D CA 0.652 54.661 54.000 0.015 0.000 0.868 243 D CB 0.408 41.218 40.800 0.017 0.000 0.943 243 D HN 0.516 nan 8.370 nan 0.000 0.514 244 K N 0.707 121.121 120.400 0.024 0.000 2.713 244 K HA 0.137 4.457 4.320 -0.001 0.000 0.304 244 K C -1.335 175.287 176.600 0.037 0.000 1.240 244 K CA -0.095 56.212 56.287 0.033 0.000 1.080 244 K CB 0.855 33.378 32.500 0.038 0.000 1.387 244 K HN -0.234 nan 8.250 nan 0.000 0.527 245 S N 3.092 118.812 115.700 0.034 0.000 2.617 245 S HA 0.478 4.948 4.470 -0.001 0.000 0.269 245 S C -2.152 172.484 174.600 0.061 0.000 1.292 245 S CA -0.888 57.328 58.200 0.028 0.000 1.010 245 S CB 0.942 64.146 63.200 0.006 0.000 0.944 245 S HN 0.491 nan 8.310 nan 0.000 0.536 246 P HA 0.356 nan 4.420 nan 0.000 0.284 246 P C -1.083 176.306 177.300 0.148 0.000 1.258 246 P CA -0.560 62.618 63.100 0.129 0.000 0.824 246 P CB 0.525 32.313 31.700 0.146 0.000 1.038 247 F N 2.489 122.484 119.950 0.076 0.000 2.412 247 F HA 0.296 4.823 4.527 -0.001 0.000 0.348 247 F C -0.448 175.418 175.800 0.111 0.000 1.102 247 F CA -0.212 57.825 58.000 0.062 0.000 1.196 247 F CB 0.868 39.884 39.000 0.026 0.000 1.144 247 F HN 0.018 nan 8.300 nan 0.000 0.541 248 V N 7.193 126.775 119.914 -0.554 0.000 2.427 248 V HA 0.317 4.436 4.120 -0.001 0.000 0.286 248 V C -0.049 175.934 176.094 -0.184 0.000 1.034 248 V CA -0.807 61.396 62.300 -0.162 0.000 0.893 248 V CB 1.355 33.156 31.823 -0.037 0.000 0.982 248 V HN 0.449 nan 8.190 nan 0.000 0.452 249 I N 6.490 127.062 120.570 0.003 0.000 2.330 249 I HA 0.326 4.496 4.170 -0.001 0.000 0.289 249 I C 0.045 176.032 176.117 -0.218 0.000 1.001 249 I CA -0.122 61.078 61.300 -0.168 0.000 1.193 249 I CB 0.761 38.645 38.000 -0.193 0.000 1.345 249 I HN 0.929 nan 8.210 nan 0.000 0.461 250 Y N 3.204 123.248 120.300 -0.427 0.000 2.666 250 Y HA 0.417 4.967 4.550 -0.001 0.000 0.260 250 Y C -0.490 175.218 175.900 -0.320 0.000 1.089 250 Y CA -0.826 57.094 58.100 -0.301 0.000 1.246 250 Y CB 0.448 38.849 38.460 -0.098 0.000 1.353 250 Y HN 0.492 nan 8.280 nan 0.000 0.558 251 D N -1.753 118.039 120.400 -1.014 0.000 2.713 251 D HA 0.135 4.775 4.640 -0.001 0.000 0.306 251 D C 0.637 176.656 176.300 -0.468 0.000 1.299 251 D CA -0.664 53.023 54.000 -0.522 0.000 0.823 251 D CB 0.265 40.824 40.800 -0.401 0.000 1.353 251 D HN -0.117 nan 8.370 nan 0.000 0.447 252 M N 0.240 119.788 119.600 -0.087 0.000 2.080 252 M HA -0.088 4.391 4.480 -0.001 0.000 0.260 252 M C 1.657 177.884 176.300 -0.122 0.000 1.068 252 M CA 1.865 57.145 55.300 -0.032 0.000 1.109 252 M CB -1.597 31.024 32.600 0.035 0.000 1.342 252 M HN 0.647 nan 8.290 nan 0.000 0.405 253 N N 0.475 119.083 118.700 -0.152 0.000 2.084 253 N HA -0.116 4.624 4.740 -0.001 0.000 0.190 253 N C 1.550 176.972 175.510 -0.147 0.000 1.030 253 N CA 2.180 55.155 53.050 -0.126 0.000 0.849 253 N CB -0.120 38.303 38.487 -0.108 0.000 1.012 253 N HN 0.209 nan 8.380 nan 0.000 0.423 254 S N 0.196 115.729 115.700 -0.278 0.000 2.370 254 S HA -0.145 4.325 4.470 -0.001 0.000 0.226 254 S C 1.800 176.338 174.600 -0.102 0.000 1.033 254 S CA 1.038 59.129 58.200 -0.183 0.000 1.011 254 S CB -0.568 62.322 63.200 -0.517 0.000 0.852 254 S HN 0.373 nan 8.310 nan 0.000 0.457 255 L N 1.645 122.718 121.223 -0.250 0.000 1.989 255 L HA -0.102 4.237 4.340 -0.001 0.000 0.211 255 L C 2.300 179.062 176.870 -0.180 0.000 1.071 255 L CA 1.832 56.541 54.840 -0.219 0.000 0.749 255 L CB -0.573 41.401 42.059 -0.141 0.000 0.890 255 L HN 0.297 nan 8.230 nan 0.000 0.431 256 M N -1.831 117.697 119.600 -0.121 0.000 2.073 256 M HA -0.288 4.191 4.480 -0.001 0.000 0.258 256 M C 2.163 178.379 176.300 -0.139 0.000 1.070 256 M CA 1.838 57.078 55.300 -0.100 0.000 1.103 256 M CB -0.426 32.136 32.600 -0.064 0.000 1.321 256 M HN 0.295 nan 8.290 nan 0.000 0.405 257 M N -0.192 119.333 119.600 -0.125 0.000 2.358 257 M HA -0.072 4.407 4.480 -0.001 0.000 0.264 257 M C 2.278 178.311 176.300 -0.444 0.000 1.064 257 M CA 1.403 56.590 55.300 -0.189 0.000 1.093 257 M CB -1.672 30.919 32.600 -0.015 0.000 1.401 257 M HN 0.442 nan 8.290 nan 0.000 0.440 258 G N 0.822 109.386 108.800 -0.393 0.000 2.446 258 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.217 258 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.217 258 G C 1.338 175.894 174.900 -0.573 0.000 1.168 258 G CA 0.575 45.331 45.100 -0.573 0.000 0.771 258 G HN 0.557 nan 8.290 nan 0.000 0.551 259 E N 0.529 120.466 120.200 -0.439 0.000 2.333 259 E HA -0.098 4.251 4.350 -0.001 0.000 0.198 259 E C 1.827 178.336 176.600 -0.151 0.000 1.007 259 E CA 0.885 57.166 56.400 -0.197 0.000 0.845 259 E CB -0.031 29.641 29.700 -0.047 0.000 0.766 259 E HN 0.532 nan 8.360 nan 0.000 0.507 260 D N 2.092 122.352 120.400 -0.234 0.000 2.081 260 D HA -0.184 4.456 4.640 -0.001 0.000 0.194 260 D C 1.967 178.156 176.300 -0.185 0.000 0.986 260 D CA 1.872 55.754 54.000 -0.196 0.000 0.837 260 D CB 0.152 40.811 40.800 -0.235 0.000 0.985 260 D HN 0.005 nan 8.370 nan 0.000 0.448 261 K N 0.164 120.395 120.400 -0.281 0.000 2.314 261 K HA 0.087 4.406 4.320 -0.001 0.000 0.198 261 K C 0.853 177.382 176.600 -0.120 0.000 1.045 261 K CA 0.229 56.398 56.287 -0.196 0.000 0.988 261 K CB 0.016 32.375 32.500 -0.234 0.000 0.783 261 K HN 0.325 nan 8.250 nan 0.000 0.484 262 I N 1.906 122.396 120.570 -0.134 0.000 2.577 262 I HA 0.151 4.321 4.170 -0.001 0.000 0.300 262 I C 0.422 176.616 176.117 0.129 0.000 0.990 262 I CA -0.866 60.454 61.300 0.033 0.000 1.283 262 I CB 1.305 39.353 38.000 0.081 0.000 1.411 262 I HN -0.059 nan 8.210 nan 0.000 0.515 263 K N 4.703 125.199 120.400 0.160 0.000 2.111 263 K HA 0.227 4.546 4.320 -0.001 0.000 0.249 263 K C -1.448 175.216 176.600 0.108 0.000 1.157 263 K CA -0.084 56.254 56.287 0.086 0.000 1.048 263 K CB -0.089 32.408 32.500 -0.005 0.000 1.498 263 K HN 0.291 nan 8.250 nan 0.000 0.344 264 F N 2.847 122.732 119.950 -0.107 0.000 2.347 264 F HA 0.270 4.796 4.527 -0.001 0.000 0.366 264 F C 0.709 176.401 175.800 -0.180 0.000 1.107 264 F CA -0.790 57.136 58.000 -0.124 0.000 1.058 264 F CB 1.627 40.619 39.000 -0.015 0.000 1.236 264 F HN 0.299 nan 8.300 nan 0.000 0.456 265 K N 2.177 122.393 120.400 -0.306 0.000 2.487 265 K HA 0.033 4.352 4.320 -0.001 0.000 0.192 265 K C 0.621 177.088 176.600 -0.221 0.000 1.027 265 K CA 0.165 56.294 56.287 -0.263 0.000 1.054 265 K CB -0.007 32.290 32.500 -0.338 0.000 0.824 265 K HN 0.521 nan 8.250 nan 0.000 0.510 266 H N 0.625 119.708 119.070 0.020 0.000 2.211 266 H HA 0.207 4.763 4.556 -0.001 0.000 0.327 266 H C 0.827 176.198 175.328 0.071 0.000 1.722 266 H CA -0.240 55.841 56.048 0.054 0.000 1.437 266 H CB 0.362 30.194 29.762 0.117 0.000 1.716 266 H HN -0.108 nan 8.280 nan 0.000 0.618 267 I N 0.182 120.889 120.570 0.229 0.000 2.612 267 I HA 0.031 4.201 4.170 -0.001 0.000 0.295 267 I C 1.009 177.190 176.117 0.105 0.000 1.011 267 I CA 0.008 61.381 61.300 0.121 0.000 1.326 267 I CB 1.288 39.337 38.000 0.081 0.000 1.427 267 I HN 0.485 nan 8.210 nan 0.000 0.537 268 T N 2.781 117.368 114.554 0.055 0.000 3.071 268 T HA 0.154 4.503 4.350 -0.001 0.000 0.239 268 T C -1.538 173.166 174.700 0.007 0.000 0.997 268 T CA 0.108 62.220 62.100 0.020 0.000 1.134 268 T CB -0.393 68.472 68.868 -0.004 0.000 0.928 268 T HN 0.497 nan 8.240 nan 0.000 0.453 269 P HA 0.129 nan 4.420 nan 0.000 0.341 269 P C 0.362 177.667 177.300 0.009 0.000 1.407 269 P CA -0.455 62.648 63.100 0.004 0.000 0.837 269 P CB 0.084 31.787 31.700 0.005 0.000 2.024 270 L N 0.700 121.928 121.223 0.008 0.000 2.554 270 L HA -0.143 4.196 4.340 -0.001 0.000 0.293 270 L C 1.067 177.943 176.870 0.011 0.000 1.252 270 L CA 1.132 55.977 54.840 0.009 0.000 0.862 270 L CB 0.340 42.403 42.059 0.007 0.000 1.113 270 L HN 0.486 nan 8.230 nan 0.000 0.510 271 Q N 1.088 120.894 119.800 0.008 0.000 2.384 271 Q HA 0.115 4.454 4.340 -0.001 0.000 0.264 271 Q C 1.230 177.228 176.000 -0.004 0.000 0.825 271 Q CA -0.211 55.595 55.803 0.004 0.000 0.984 271 Q CB -0.127 28.613 28.738 0.003 0.000 1.183 271 Q HN 0.549 nan 8.270 nan 0.000 0.537 272 E N 1.605 121.804 120.200 -0.003 0.000 2.035 272 E HA -0.172 4.177 4.350 -0.001 0.000 0.204 272 E C 1.268 177.867 176.600 -0.001 0.000 1.025 272 E CA 1.451 57.849 56.400 -0.004 0.000 0.835 272 E CB -0.105 29.595 29.700 0.000 0.000 0.764 272 E HN 0.400 nan 8.360 nan 0.000 0.457 273 Q N -0.049 119.753 119.800 0.003 0.000 2.253 273 Q HA 0.150 4.489 4.340 -0.001 0.000 0.210 273 Q C -0.302 175.702 176.000 0.007 0.000 0.907 273 Q CA 0.059 55.865 55.803 0.005 0.000 0.948 273 Q CB 0.645 29.387 28.738 0.006 0.000 1.033 273 Q HN -0.037 nan 8.270 nan 0.000 0.471 274 S N 0.658 116.361 115.700 0.006 0.000 2.689 274 S HA 0.149 4.618 4.470 -0.001 0.000 0.151 274 S C -0.905 173.701 174.600 0.009 0.000 1.155 274 S CA -0.711 57.495 58.200 0.011 0.000 1.144 274 S CB 0.552 63.761 63.200 0.014 0.000 1.526 274 S HN 0.202 nan 8.310 nan 0.000 0.419 275 K N 2.586 122.989 120.400 0.005 0.000 5.760 275 K HA -0.186 4.134 4.320 -0.001 0.000 0.466 275 K C 0.567 177.152 176.600 -0.025 0.000 1.122 275 K CA 0.709 56.993 56.287 -0.006 0.000 1.299 275 K CB -0.385 32.121 32.500 0.010 0.000 1.874 275 K HN 0.897 nan 8.250 nan 0.000 0.355 276 E N 0.751 120.923 120.200 -0.047 0.000 2.468 276 E HA -0.052 4.298 4.350 -0.001 0.000 0.263 276 E C 1.062 177.612 176.600 -0.084 0.000 1.192 276 E CA 0.116 56.478 56.400 -0.064 0.000 1.016 276 E CB 0.577 30.223 29.700 -0.089 0.000 0.980 276 E HN 0.246 nan 8.360 nan 0.000 0.467 277 V N 1.656 121.531 119.914 -0.064 0.000 2.255 277 V HA -0.304 3.816 4.120 -0.001 0.000 0.247 277 V C 2.325 178.356 176.094 -0.105 0.000 1.051 277 V CA 3.005 65.283 62.300 -0.035 0.000 1.018 277 V CB -1.082 30.761 31.823 0.033 0.000 0.641 277 V HN 0.838 nan 8.190 nan 0.000 0.445 278 A N 0.217 122.903 122.820 -0.223 0.000 1.958 278 A HA -0.212 4.108 4.320 -0.001 0.000 0.221 278 A C 2.186 179.464 177.584 -0.511 0.000 1.178 278 A CA 2.387 54.178 52.037 -0.411 0.000 0.642 278 A CB -0.661 17.870 19.000 -0.780 0.000 0.816 278 A HN 0.582 nan 8.150 nan 0.000 0.453 279 I N -0.731 119.549 120.570 -0.482 0.000 2.202 279 I HA -0.185 3.984 4.170 -0.001 0.000 0.242 279 I C 2.587 178.642 176.117 -0.103 0.000 1.091 279 I CA 1.542 62.675 61.300 -0.277 0.000 1.368 279 I CB -1.349 36.558 38.000 -0.156 0.000 1.058 279 I HN 0.350 nan 8.210 nan 0.000 0.410 280 R N 0.611 121.034 120.500 -0.129 0.000 2.103 280 R HA -0.156 4.184 4.340 -0.001 0.000 0.242 280 R C 2.329 178.417 176.300 -0.352 0.000 1.142 280 R CA 1.441 57.402 56.100 -0.231 0.000 0.960 280 R CB -0.359 29.851 30.300 -0.150 0.000 0.858 280 R HN 0.319 nan 8.270 nan 0.000 0.439 281 I N -0.527 119.965 120.570 -0.130 0.000 2.226 281 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 281 I C 1.554 177.584 176.117 -0.144 0.000 1.100 281 I CA 1.302 62.545 61.300 -0.094 0.000 1.374 281 I CB -0.154 37.847 38.000 0.002 0.000 1.057 281 I HN 0.072 nan 8.210 nan 0.000 0.413 282 F N 0.425 120.321 119.950 -0.090 0.000 2.558 282 F HA -0.067 4.460 4.527 -0.001 0.000 0.298 282 F C 2.557 178.357 175.800 0.000 0.000 1.119 282 F CA 0.688 58.673 58.000 -0.025 0.000 1.451 282 F CB -0.307 38.716 39.000 0.038 0.000 1.091 282 F HN 0.053 nan 8.300 nan 0.000 0.563 283 Q N -0.215 119.652 119.800 0.112 0.000 2.172 283 Q HA -0.026 4.314 4.340 -0.001 0.000 0.200 283 Q C 2.565 178.662 176.000 0.162 0.000 0.964 283 Q CA 1.297 57.179 55.803 0.131 0.000 0.855 283 Q CB -0.778 28.017 28.738 0.096 0.000 0.918 283 Q HN 0.480 nan 8.270 nan 0.000 0.444 284 G N 0.225 109.051 108.800 0.044 0.000 2.403 284 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.216 284 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.216 284 G C 1.703 176.667 174.900 0.106 0.000 1.154 284 G CA 0.779 45.957 45.100 0.131 0.000 0.784 284 G HN 0.459 nan 8.290 nan 0.000 0.538 285 C N 0.027 119.332 119.300 0.008 0.000 2.425 285 C HA -0.028 4.431 4.460 -0.001 0.000 0.277 285 C C 2.751 177.783 174.990 0.070 0.000 1.280 285 C CA 1.709 60.716 59.018 -0.018 0.000 1.744 285 C CB -0.851 26.774 27.740 -0.190 0.000 1.989 285 C HN 0.575 nan 8.230 nan 0.000 0.491 286 Q N -0.954 118.920 119.800 0.122 0.000 2.084 286 Q HA -0.225 4.115 4.340 -0.001 0.000 0.202 286 Q C 2.017 178.073 176.000 0.093 0.000 0.978 286 Q CA 2.242 58.127 55.803 0.135 0.000 0.844 286 Q CB -0.493 28.358 28.738 0.187 0.000 0.898 286 Q HN 0.768 nan 8.270 nan 0.000 0.426 287 F N 0.857 120.812 119.950 0.009 0.000 2.102 287 F HA -0.181 4.346 4.527 -0.001 0.000 0.298 287 F C 2.024 177.782 175.800 -0.069 0.000 1.105 287 F CA 1.396 59.380 58.000 -0.027 0.000 1.239 287 F CB -0.077 38.918 39.000 -0.007 0.000 0.991 287 F HN -0.002 nan 8.300 nan 0.000 0.474 288 R N 0.546 121.164 120.500 0.196 0.000 2.096 288 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 288 R C 2.372 178.597 176.300 -0.125 0.000 1.127 288 R CA 1.371 57.503 56.100 0.053 0.000 0.968 288 R CB -1.407 28.955 30.300 0.104 0.000 0.861 288 R HN 0.331 nan 8.270 nan 0.000 0.440 289 S N 0.902 116.535 115.700 -0.112 0.000 2.356 289 S HA -0.126 4.343 4.470 -0.001 0.000 0.223 289 S C 2.086 176.532 174.600 -0.257 0.000 1.032 289 S CA 1.389 59.489 58.200 -0.167 0.000 1.005 289 S CB -0.554 62.594 63.200 -0.088 0.000 0.867 289 S HN 0.268 nan 8.310 nan 0.000 0.449 290 V N 2.239 121.959 119.914 -0.322 0.000 2.332 290 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 290 V C 2.314 178.180 176.094 -0.381 0.000 1.055 290 V CA 2.458 64.508 62.300 -0.417 0.000 1.038 290 V CB -0.562 30.868 31.823 -0.656 0.000 0.651 290 V HN 0.623 nan 8.190 nan 0.000 0.450 291 E N 0.178 120.112 120.200 -0.443 0.000 2.077 291 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 291 E C 2.169 178.638 176.600 -0.219 0.000 0.989 291 E CA 1.627 57.810 56.400 -0.362 0.000 0.800 291 E CB -0.410 29.055 29.700 -0.391 0.000 0.746 291 E HN 0.709 nan 8.360 nan 0.000 0.452 292 A N 0.893 123.596 122.820 -0.196 0.000 1.902 292 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 292 A C 2.471 179.965 177.584 -0.150 0.000 1.181 292 A CA 1.562 53.514 52.037 -0.141 0.000 0.623 292 A CB -0.769 18.129 19.000 -0.170 0.000 0.818 292 A HN 0.233 nan 8.150 nan 0.000 0.443 293 V N 0.020 119.804 119.914 -0.216 0.000 2.332 293 V HA -0.303 3.817 4.120 -0.001 0.000 0.248 293 V C 2.776 178.779 176.094 -0.152 0.000 1.055 293 V CA 2.441 64.616 62.300 -0.209 0.000 1.038 293 V CB -0.766 30.911 31.823 -0.244 0.000 0.651 293 V HN 0.745 nan 8.190 nan 0.000 0.450 294 Q N 0.491 120.196 119.800 -0.159 0.000 2.124 294 Q HA -0.216 4.123 4.340 -0.001 0.000 0.202 294 Q C 2.034 177.958 176.000 -0.127 0.000 0.977 294 Q CA 2.054 57.777 55.803 -0.134 0.000 0.850 294 Q CB -0.313 28.339 28.738 -0.143 0.000 0.901 294 Q HN 0.710 nan 8.270 nan 0.000 0.429 295 E N -0.347 119.779 120.200 -0.123 0.000 2.051 295 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 295 E C 1.998 178.498 176.600 -0.167 0.000 0.991 295 E CA 1.364 57.665 56.400 -0.165 0.000 0.799 295 E CB -0.153 29.499 29.700 -0.080 0.000 0.748 295 E HN 0.420 nan 8.360 nan 0.000 0.449 296 I N 0.800 121.375 120.570 0.009 0.000 2.226 296 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 296 I C 2.347 178.455 176.117 -0.015 0.000 1.100 296 I CA 1.079 62.436 61.300 0.095 0.000 1.374 296 I CB -0.296 37.732 38.000 0.047 0.000 1.057 296 I HN 0.119 nan 8.210 nan 0.000 0.413 297 T N -0.128 114.379 114.554 -0.078 0.000 2.720 297 T HA -0.256 4.094 4.350 -0.001 0.000 0.268 297 T C 1.809 176.440 174.700 -0.115 0.000 1.037 297 T CA 1.701 63.742 62.100 -0.098 0.000 1.144 297 T CB -0.245 68.578 68.868 -0.076 0.000 0.864 297 T HN 0.470 nan 8.240 nan 0.000 0.444 298 E N -0.340 119.788 120.200 -0.120 0.000 2.106 298 E HA -0.179 4.170 4.350 -0.001 0.000 0.192 298 E C 2.018 178.536 176.600 -0.137 0.000 0.984 298 E CA 0.879 57.200 56.400 -0.130 0.000 0.806 298 E CB -0.228 29.377 29.700 -0.160 0.000 0.750 298 E HN 0.606 nan 8.360 nan 0.000 0.458 299 Y N 0.907 121.031 120.300 -0.293 0.000 2.181 299 Y HA -0.138 4.411 4.550 -0.001 0.000 0.288 299 Y C 2.116 177.901 175.900 -0.193 0.000 1.146 299 Y CA 1.572 59.519 58.100 -0.256 0.000 1.164 299 Y CB -0.737 37.579 38.460 -0.241 0.000 0.982 299 Y HN 0.142 nan 8.280 nan 0.000 0.515 300 A N 0.666 123.282 122.820 -0.340 0.000 1.917 300 A HA -0.299 4.021 4.320 -0.001 0.000 0.219 300 A C 2.180 179.385 177.584 -0.631 0.000 1.182 300 A CA 2.385 54.019 52.037 -0.672 0.000 0.633 300 A CB -0.708 17.765 19.000 -0.878 0.000 0.819 300 A HN 0.570 nan 8.150 nan 0.000 0.448 301 K N 0.394 120.605 120.400 -0.317 0.000 2.281 301 K HA -0.117 4.203 4.320 -0.001 0.000 0.203 301 K C 2.097 178.665 176.600 -0.053 0.000 1.046 301 K CA 1.474 57.727 56.287 -0.057 0.000 0.938 301 K CB -0.200 32.294 32.500 -0.009 0.000 0.737 301 K HN 0.683 nan 8.250 nan 0.000 0.458 302 S N 0.577 116.177 115.700 -0.167 0.000 2.527 302 S HA 0.053 4.522 4.470 -0.001 0.000 0.222 302 S C 0.790 175.391 174.600 0.001 0.000 0.985 302 S CA -0.218 57.938 58.200 -0.073 0.000 0.921 302 S CB -0.313 62.793 63.200 -0.156 0.000 0.772 302 S HN 0.111 nan 8.310 nan 0.000 0.529 303 I N 3.502 123.977 120.570 -0.157 0.000 2.505 303 I HA 0.201 4.371 4.170 -0.001 0.000 0.287 303 I C -2.431 173.715 176.117 0.049 0.000 1.104 303 I CA -2.148 59.114 61.300 -0.064 0.000 1.387 303 I CB 0.196 38.118 38.000 -0.130 0.000 1.404 303 I HN 0.009 nan 8.210 nan 0.000 0.528 304 P HA -0.040 nan 4.420 nan 0.000 0.260 304 P C 0.915 178.239 177.300 0.041 0.000 1.172 304 P CA 0.906 64.002 63.100 -0.005 0.000 0.760 304 P CB 0.505 32.160 31.700 -0.075 0.000 0.773 305 G N 2.819 111.644 108.800 0.043 0.000 2.284 305 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.230 305 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.230 305 G C 0.897 175.833 174.900 0.060 0.000 1.021 305 G CA 0.213 45.337 45.100 0.040 0.000 0.619 305 G HN 0.493 nan 8.290 nan 0.000 0.510 306 F N 2.396 122.331 119.950 -0.025 0.000 2.095 306 F HA -0.091 4.436 4.527 -0.001 0.000 0.298 306 F C 2.775 178.562 175.800 -0.021 0.000 1.104 306 F CA 3.433 61.419 58.000 -0.024 0.000 1.232 306 F CB -0.304 38.674 39.000 -0.036 0.000 0.987 306 F HN 0.513 nan 8.300 nan 0.000 0.475 307 V N -1.483 118.487 119.914 0.093 0.000 3.141 307 V HA -0.146 3.974 4.120 -0.001 0.000 0.265 307 V C 1.450 177.495 176.094 -0.081 0.000 1.126 307 V CA 1.866 64.163 62.300 -0.004 0.000 1.141 307 V CB -1.059 30.812 31.823 0.080 0.000 0.743 307 V HN 0.405 nan 8.190 nan 0.000 0.492 308 N N 0.625 119.280 118.700 -0.075 0.000 2.398 308 N HA 0.260 5.000 4.740 -0.001 0.000 0.188 308 N C 0.547 175.995 175.510 -0.103 0.000 1.122 308 N CA 0.218 53.227 53.050 -0.069 0.000 0.866 308 N CB 0.287 38.750 38.487 -0.039 0.000 0.970 308 N HN 0.483 nan 8.380 nan 0.000 0.462 309 L N 0.652 121.769 121.223 -0.178 0.000 2.456 309 L HA 0.130 4.470 4.340 -0.001 0.000 0.257 309 L C 1.045 177.814 176.870 -0.169 0.000 1.162 309 L CA -0.620 54.109 54.840 -0.185 0.000 0.808 309 L CB 0.562 42.455 42.059 -0.276 0.000 1.136 309 L HN 0.044 nan 8.230 nan 0.000 0.466 310 D N 1.058 121.383 120.400 -0.125 0.000 2.533 310 D HA -0.101 4.539 4.640 -0.001 0.000 0.236 310 D C 1.013 177.243 176.300 -0.116 0.000 1.137 310 D CA 0.199 54.142 54.000 -0.095 0.000 0.867 310 D CB 0.989 41.748 40.800 -0.068 0.000 1.170 310 D HN 0.505 nan 8.370 nan 0.000 0.474 311 L N 5.318 126.488 121.223 -0.089 0.000 2.043 311 L HA -0.262 4.077 4.340 -0.001 0.000 0.212 311 L C 1.976 178.808 176.870 -0.064 0.000 1.075 311 L CA 1.352 56.143 54.840 -0.080 0.000 0.752 311 L CB -0.213 41.818 42.059 -0.048 0.000 0.891 311 L HN 0.474 nan 8.230 nan 0.000 0.432 312 N N -0.034 118.639 118.700 -0.045 0.000 2.166 312 N HA -0.190 4.550 4.740 -0.001 0.000 0.186 312 N C 1.338 176.836 175.510 -0.021 0.000 1.019 312 N CA 1.711 54.747 53.050 -0.022 0.000 0.856 312 N CB -0.375 38.105 38.487 -0.013 0.000 0.993 312 N HN 0.469 nan 8.380 nan 0.000 0.426 313 D N 1.248 121.618 120.400 -0.050 0.000 2.149 313 D HA -0.075 4.564 4.640 -0.001 0.000 0.201 313 D C 2.045 178.302 176.300 -0.071 0.000 0.972 313 D CA 0.714 54.685 54.000 -0.049 0.000 0.835 313 D CB -0.210 40.545 40.800 -0.075 0.000 0.966 313 D HN 0.355 nan 8.370 nan 0.000 0.476 314 Q N 0.247 119.938 119.800 -0.180 0.000 2.061 314 Q HA -0.120 4.220 4.340 -0.001 0.000 0.204 314 Q C 2.343 178.384 176.000 0.067 0.000 0.984 314 Q CA 1.072 56.722 55.803 -0.255 0.000 0.846 314 Q CB -0.115 28.397 28.738 -0.377 0.000 0.902 314 Q HN 0.159 nan 8.270 nan 0.000 0.421 315 V N 0.493 120.428 119.914 0.036 0.000 2.343 315 V HA -0.252 3.868 4.120 -0.001 0.000 0.247 315 V C 2.175 178.319 176.094 0.083 0.000 1.051 315 V CA 2.138 64.476 62.300 0.063 0.000 1.036 315 V CB -0.729 31.112 31.823 0.029 0.000 0.654 315 V HN 0.440 nan 8.190 nan 0.000 0.451 316 T N 0.174 114.784 114.554 0.094 0.000 2.821 316 T HA -0.061 4.288 4.350 -0.001 0.000 0.267 316 T C 1.858 176.697 174.700 0.231 0.000 1.046 316 T CA 1.266 63.465 62.100 0.166 0.000 1.139 316 T CB -0.214 68.744 68.868 0.151 0.000 0.871 316 T HN 0.294 nan 8.240 nan 0.000 0.454 317 L N 0.262 121.598 121.223 0.189 0.000 2.093 317 L HA 0.002 4.342 4.340 -0.001 0.000 0.208 317 L C 2.392 179.381 176.870 0.198 0.000 1.085 317 L CA 1.023 55.995 54.840 0.220 0.000 0.755 317 L CB -0.472 41.761 42.059 0.290 0.000 0.904 317 L HN 0.259 nan 8.230 nan 0.000 0.435 318 L N -0.231 121.101 121.223 0.182 0.000 2.072 318 L HA -0.208 4.132 4.340 -0.001 0.000 0.205 318 L C 2.711 179.590 176.870 0.014 0.000 1.079 318 L CA 1.158 56.047 54.840 0.083 0.000 0.752 318 L CB -0.464 41.644 42.059 0.081 0.000 0.906 318 L HN 0.244 nan 8.230 nan 0.000 0.436 319 K N -0.115 120.287 120.400 0.004 0.000 2.044 319 K HA -0.244 4.075 4.320 -0.001 0.000 0.210 319 K C 2.029 178.508 176.600 -0.203 0.000 1.049 319 K CA 1.989 58.198 56.287 -0.130 0.000 0.927 319 K CB -0.202 32.193 32.500 -0.176 0.000 0.713 319 K HN 0.225 nan 8.250 nan 0.000 0.443 320 Y N -0.916 119.390 120.300 0.010 0.000 2.448 320 Y HA 0.125 4.675 4.550 -0.001 0.000 0.289 320 Y C 2.306 178.209 175.900 0.005 0.000 1.114 320 Y CA 0.790 58.900 58.100 0.016 0.000 1.235 320 Y CB 0.269 38.743 38.460 0.023 0.000 1.045 320 Y HN 0.219 nan 8.280 nan 0.000 0.554 321 G N -1.222 107.651 108.800 0.122 0.000 2.539 321 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.215 321 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.215 321 G C 1.729 176.600 174.900 -0.049 0.000 1.141 321 G CA 0.632 45.755 45.100 0.038 0.000 0.806 321 G HN 0.245 nan 8.290 nan 0.000 0.533 322 V N 0.823 120.683 119.914 -0.091 0.000 2.282 322 V HA -0.280 3.840 4.120 -0.001 0.000 0.249 322 V C 2.524 178.403 176.094 -0.358 0.000 1.057 322 V CA 2.732 64.900 62.300 -0.220 0.000 1.032 322 V CB -0.504 31.152 31.823 -0.278 0.000 0.645 322 V HN 0.556 nan 8.190 nan 0.000 0.447 323 H N -0.282 118.624 119.070 -0.273 0.000 2.428 323 H HA -0.044 4.511 4.556 -0.001 0.000 0.296 323 H C 2.315 177.362 175.328 -0.468 0.000 1.062 323 H CA 1.647 57.432 56.048 -0.439 0.000 1.350 323 H CB 0.053 29.639 29.762 -0.294 0.000 1.403 323 H HN 0.553 nan 8.280 nan 0.000 0.533 324 E N 0.167 120.307 120.200 -0.100 0.000 2.110 324 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 324 E C 1.857 178.365 176.600 -0.154 0.000 0.988 324 E CA 0.961 57.322 56.400 -0.065 0.000 0.804 324 E CB 0.045 29.727 29.700 -0.029 0.000 0.745 324 E HN 0.496 nan 8.360 nan 0.000 0.458 325 I N 0.813 121.265 120.570 -0.197 0.000 2.286 325 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 325 I C 2.336 178.309 176.117 -0.241 0.000 1.104 325 I CA 0.865 62.048 61.300 -0.195 0.000 1.397 325 I CB -0.162 37.740 38.000 -0.163 0.000 1.072 325 I HN 0.109 nan 8.210 nan 0.000 0.417 326 I N 0.046 120.396 120.570 -0.366 0.000 2.208 326 I HA -0.343 3.827 4.170 -0.001 0.000 0.245 326 I C 2.456 178.393 176.117 -0.300 0.000 1.097 326 I CA 1.769 62.825 61.300 -0.407 0.000 1.363 326 I CB -0.427 37.211 38.000 -0.603 0.000 1.051 326 I HN 0.191 nan 8.210 nan 0.000 0.413 327 Y N 0.634 120.856 120.300 -0.131 0.000 2.293 327 Y HA -0.159 4.390 4.550 -0.001 0.000 0.291 327 Y C 2.828 178.706 175.900 -0.036 0.000 1.137 327 Y CA 1.030 59.057 58.100 -0.121 0.000 1.202 327 Y CB -1.544 36.767 38.460 -0.247 0.000 0.990 327 Y HN 0.129 nan 8.280 nan 0.000 0.537 328 T N -0.024 114.551 114.554 0.034 0.000 2.737 328 T HA -0.188 4.162 4.350 -0.001 0.000 0.265 328 T C 1.976 176.689 174.700 0.021 0.000 1.038 328 T CA 1.689 63.782 62.100 -0.012 0.000 1.144 328 T CB -0.325 68.545 68.868 0.004 0.000 0.866 328 T HN 0.275 nan 8.240 nan 0.000 0.434 329 M N 0.332 119.915 119.600 -0.029 0.000 2.319 329 M HA 0.087 4.566 4.480 -0.001 0.000 0.265 329 M C 2.188 178.479 176.300 -0.014 0.000 1.068 329 M CA 0.776 56.043 55.300 -0.054 0.000 1.118 329 M CB -0.379 32.083 32.600 -0.231 0.000 1.395 329 M HN 0.140 nan 8.290 nan 0.000 0.435 330 L N 0.936 122.160 121.223 0.002 0.000 2.191 330 L HA -0.045 4.294 4.340 -0.001 0.000 0.212 330 L C 2.483 179.384 176.870 0.052 0.000 1.103 330 L CA 1.710 56.563 54.840 0.021 0.000 0.769 330 L CB -0.691 41.395 42.059 0.045 0.000 0.908 330 L HN 0.193 nan 8.230 nan 0.000 0.438 331 A N -1.522 121.357 122.820 0.099 0.000 1.972 331 A HA -0.168 4.152 4.320 -0.001 0.000 0.219 331 A C 2.355 180.014 177.584 0.124 0.000 1.169 331 A CA 1.736 53.842 52.037 0.114 0.000 0.635 331 A CB -0.804 18.273 19.000 0.128 0.000 0.810 331 A HN 0.518 nan 8.150 nan 0.000 0.446 332 S N -0.101 115.673 115.700 0.122 0.000 2.419 332 S HA -0.052 4.418 4.470 -0.001 0.000 0.235 332 S C 1.392 176.058 174.600 0.110 0.000 1.019 332 S CA 1.247 59.518 58.200 0.118 0.000 0.982 332 S CB -0.310 62.953 63.200 0.105 0.000 0.789 332 S HN 0.562 nan 8.310 nan 0.000 0.490 333 L N 0.088 121.371 121.223 0.099 0.000 2.592 333 L HA 0.301 4.641 4.340 -0.001 0.000 0.227 333 L C 0.280 177.250 176.870 0.166 0.000 1.127 333 L CA 0.135 55.048 54.840 0.120 0.000 0.884 333 L CB -0.365 41.746 42.059 0.088 0.000 1.065 333 L HN 0.264 nan 8.230 nan 0.000 0.457 334 M N 0.322 120.019 119.600 0.162 0.000 2.664 334 M HA 0.375 4.854 4.480 -0.001 0.000 0.314 334 M C -0.724 175.733 176.300 0.261 0.000 1.200 334 M CA -0.610 54.832 55.300 0.237 0.000 0.916 334 M CB 2.082 34.782 32.600 0.166 0.000 1.717 334 M HN 0.009 nan 8.290 nan 0.000 0.470 335 N N -0.636 118.269 118.700 0.341 0.000 2.831 335 N HA 0.381 5.120 4.740 -0.001 0.000 0.276 335 N C -0.272 175.400 175.510 0.270 0.000 1.416 335 N CA -0.908 52.292 53.050 0.251 0.000 0.799 335 N CB 0.614 39.224 38.487 0.205 0.000 1.554 335 N HN 0.304 nan 8.380 nan 0.000 0.541 336 K N -0.586 119.915 120.400 0.168 0.000 2.360 336 K HA -0.056 4.264 4.320 -0.001 0.000 0.201 336 K C -0.297 176.323 176.600 0.034 0.000 1.046 336 K CA 1.155 57.508 56.287 0.109 0.000 0.940 336 K CB -0.319 32.218 32.500 0.062 0.000 0.748 336 K HN 0.572 nan 8.250 nan 0.000 0.465 337 D N -1.081 119.386 120.400 0.112 0.000 2.407 337 D HA 0.134 4.774 4.640 -0.001 0.000 0.208 337 D C 0.871 177.228 176.300 0.096 0.000 1.083 337 D CA 0.350 54.399 54.000 0.083 0.000 0.844 337 D CB 1.221 42.118 40.800 0.161 0.000 0.967 337 D HN 0.224 nan 8.370 nan 0.000 0.506 338 G N -0.192 108.741 108.800 0.223 0.000 2.341 338 G HA2 0.383 4.343 3.960 -0.001 0.000 0.299 338 G HA3 0.383 4.343 3.960 -0.001 0.000 0.299 338 G C -2.101 172.869 174.900 0.118 0.000 1.274 338 G CA -0.335 44.688 45.100 -0.129 0.000 0.853 338 G HN 0.026 nan 8.290 nan 0.000 0.493 339 V N 0.035 119.747 119.914 -0.337 0.000 2.888 339 V HA 0.695 4.814 4.120 -0.001 0.000 0.309 339 V C -0.530 175.532 176.094 -0.053 0.000 1.114 339 V CA -0.865 61.424 62.300 -0.019 0.000 0.940 339 V CB 1.654 33.480 31.823 0.006 0.000 1.021 339 V HN 0.810 nan 8.190 nan 0.000 0.426 340 L N 6.669 128.011 121.223 0.198 0.000 2.439 340 L HA 0.524 4.863 4.340 -0.001 0.000 0.269 340 L C 0.113 177.071 176.870 0.148 0.000 1.179 340 L CA 0.066 55.055 54.840 0.248 0.000 0.828 340 L CB 0.962 43.165 42.059 0.240 0.000 1.106 340 L HN 0.706 nan 8.230 nan 0.000 0.467 341 I N -2.134 118.539 120.570 0.171 0.000 3.174 341 I HA 0.480 4.650 4.170 -0.001 0.000 0.313 341 I C 0.019 176.236 176.117 0.166 0.000 1.155 341 I CA -0.980 60.412 61.300 0.154 0.000 0.977 341 I CB 2.103 40.217 38.000 0.191 0.000 1.248 341 I HN 0.543 nan 8.210 nan 0.000 0.453 342 S N 1.866 117.641 115.700 0.125 0.000 3.524 342 S HA -0.179 4.290 4.470 -0.001 0.000 0.377 342 S C 0.364 175.023 174.600 0.099 0.000 0.949 342 S CA 1.362 59.621 58.200 0.098 0.000 1.264 342 S CB -1.624 61.676 63.200 0.167 0.000 0.918 342 S HN 0.982 nan 8.310 nan 0.000 0.517 343 E N -1.594 118.658 120.200 0.087 0.000 2.722 343 E HA -0.261 4.088 4.350 -0.001 0.000 0.265 343 E C 1.056 177.712 176.600 0.093 0.000 1.081 343 E CA 1.014 57.462 56.400 0.080 0.000 0.781 343 E CB -1.877 27.862 29.700 0.065 0.000 1.372 343 E HN 1.615 nan 8.360 nan 0.000 0.423 344 G N -0.600 108.270 108.800 0.117 0.000 2.195 344 G HA2 -0.415 3.545 3.960 -0.001 0.000 0.246 344 G HA3 -0.415 3.545 3.960 -0.001 0.000 0.246 344 G C 0.701 175.687 174.900 0.143 0.000 0.984 344 G CA 0.473 45.651 45.100 0.131 0.000 0.633 344 G HN 0.389 nan 8.290 nan 0.000 0.525 345 Q N 0.097 119.983 119.800 0.144 0.000 2.297 345 Q HA 0.297 4.636 4.340 -0.001 0.000 0.204 345 Q C 1.549 177.673 176.000 0.206 0.000 0.962 345 Q CA 0.942 56.836 55.803 0.152 0.000 0.879 345 Q CB 0.193 29.011 28.738 0.133 0.000 0.947 345 Q HN 0.693 nan 8.270 nan 0.000 0.462 346 G N -0.397 108.547 108.800 0.240 0.000 2.730 346 G HA2 0.549 4.509 3.960 -0.001 0.000 0.289 346 G HA3 0.549 4.509 3.960 -0.001 0.000 0.289 346 G C -1.929 173.174 174.900 0.337 0.000 1.341 346 G CA -0.562 44.714 45.100 0.294 0.000 0.932 346 G HN 0.101 nan 8.290 nan 0.000 0.481 347 F N 0.650 120.684 119.950 0.140 0.000 2.730 347 F HA 0.602 5.129 4.527 -0.001 0.000 0.335 347 F C -0.541 175.332 175.800 0.121 0.000 1.212 347 F CA -0.942 57.131 58.000 0.121 0.000 1.016 347 F CB 1.959 41.006 39.000 0.078 0.000 1.290 347 F HN 0.443 nan 8.300 nan 0.000 0.495 348 M N 5.706 125.135 119.600 -0.285 0.000 2.180 348 M HA 0.385 4.864 4.480 -0.001 0.000 0.350 348 M C -0.374 175.740 176.300 -0.310 0.000 1.125 348 M CA -0.166 55.048 55.300 -0.143 0.000 1.031 348 M CB 1.246 33.884 32.600 0.063 0.000 1.623 348 M HN 0.680 nan 8.290 nan 0.000 0.451 349 T N 4.209 118.713 114.554 -0.083 0.000 2.930 349 T HA 0.075 4.424 4.350 -0.001 0.000 0.306 349 T C 1.165 175.873 174.700 0.012 0.000 1.045 349 T CA -0.132 61.953 62.100 -0.024 0.000 1.134 349 T CB 0.871 69.831 68.868 0.153 0.000 0.961 349 T HN 0.766 nan 8.240 nan 0.000 0.545 350 R N 1.493 121.881 120.500 -0.187 0.000 2.081 350 R HA -0.141 4.199 4.340 -0.001 0.000 0.235 350 R C 2.085 178.308 176.300 -0.128 0.000 1.131 350 R CA 1.703 57.538 56.100 -0.441 0.000 0.960 350 R CB -0.089 29.634 30.300 -0.961 0.000 0.856 350 R HN 0.657 nan 8.270 nan 0.000 0.436 351 E N -0.096 120.082 120.200 -0.037 0.000 2.051 351 E HA -0.204 4.146 4.350 -0.001 0.000 0.192 351 E C 1.560 178.235 176.600 0.125 0.000 0.991 351 E CA 1.459 57.885 56.400 0.043 0.000 0.799 351 E CB -0.379 29.364 29.700 0.071 0.000 0.748 351 E HN 0.347 nan 8.360 nan 0.000 0.449 352 F N 0.645 120.620 119.950 0.040 0.000 2.095 352 F HA -0.181 4.346 4.527 -0.001 0.000 0.298 352 F C 1.755 177.604 175.800 0.082 0.000 1.104 352 F CA 1.493 59.529 58.000 0.060 0.000 1.232 352 F CB -0.360 38.675 39.000 0.059 0.000 0.987 352 F HN 0.035 nan 8.300 nan 0.000 0.475 353 L N 0.090 121.341 121.223 0.048 0.000 2.083 353 L HA -0.215 4.125 4.340 -0.001 0.000 0.209 353 L C 2.385 179.290 176.870 0.060 0.000 1.083 353 L CA 1.741 56.599 54.840 0.031 0.000 0.752 353 L CB -0.666 41.526 42.059 0.222 0.000 0.899 353 L HN 0.101 nan 8.230 nan 0.000 0.433 354 K N 0.045 120.481 120.400 0.061 0.000 2.486 354 K HA -0.059 4.261 4.320 -0.001 0.000 0.194 354 K C 1.664 178.281 176.600 0.028 0.000 1.033 354 K CA 0.926 57.252 56.287 0.066 0.000 1.004 354 K CB 0.186 32.716 32.500 0.049 0.000 0.798 354 K HN 0.296 nan 8.250 nan 0.000 0.495 355 S N -0.318 115.366 115.700 -0.027 0.000 2.557 355 S HA 0.213 4.683 4.470 -0.001 0.000 0.223 355 S C 0.542 175.099 174.600 -0.072 0.000 0.969 355 S CA -0.693 57.484 58.200 -0.038 0.000 0.927 355 S CB -0.166 63.017 63.200 -0.028 0.000 0.806 355 S HN 0.086 nan 8.310 nan 0.000 0.489 356 L N 1.679 122.860 121.223 -0.070 0.000 2.476 356 L HA 0.324 4.664 4.340 -0.001 0.000 0.255 356 L C 1.325 178.228 176.870 0.055 0.000 1.218 356 L CA -0.869 53.946 54.840 -0.041 0.000 0.819 356 L CB 0.251 42.339 42.059 0.049 0.000 1.119 356 L HN 0.211 nan 8.230 nan 0.000 0.485 357 R N 1.063 121.610 120.500 0.079 0.000 2.538 357 R HA -0.112 4.227 4.340 -0.001 0.000 0.273 357 R C 0.897 177.298 176.300 0.168 0.000 0.967 357 R CA -0.249 55.934 56.100 0.138 0.000 1.101 357 R CB 0.515 30.933 30.300 0.198 0.000 0.908 357 R HN 0.530 nan 8.270 nan 0.000 0.411 358 K N 4.154 124.601 120.400 0.080 0.000 2.209 358 K HA -0.242 4.077 4.320 -0.001 0.000 0.220 358 K C -0.760 175.829 176.600 -0.019 0.000 1.002 358 K CA 2.471 58.772 56.287 0.023 0.000 0.947 358 K CB -1.816 30.684 32.500 -0.001 0.000 0.891 358 K HN 0.620 nan 8.250 nan 0.000 0.476 359 P HA -0.036 nan 4.420 nan 0.000 0.216 359 P C 1.629 178.804 177.300 -0.208 0.000 1.154 359 P CA 1.071 64.027 63.100 -0.239 0.000 0.857 359 P CB -0.188 31.269 31.700 -0.404 0.000 0.787 360 F N 1.107 121.023 119.950 -0.056 0.000 2.250 360 F HA 0.004 4.531 4.527 -0.001 0.000 0.301 360 F C 2.541 178.474 175.800 0.222 0.000 1.077 360 F CA 1.522 59.477 58.000 -0.076 0.000 1.348 360 F CB -1.575 37.220 39.000 -0.342 0.000 1.040 360 F HN -0.012 nan 8.300 nan 0.000 0.509 361 G N -0.805 108.160 108.800 0.276 0.000 2.848 361 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.208 361 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.208 361 G C 0.547 175.548 174.900 0.168 0.000 1.152 361 G CA 0.520 45.749 45.100 0.215 0.000 0.789 361 G HN 0.328 nan 8.290 nan 0.000 0.531 362 D N -1.106 119.350 120.400 0.094 0.000 2.398 362 D HA 0.193 4.833 4.640 -0.001 0.000 0.210 362 D C 1.288 177.576 176.300 -0.020 0.000 1.094 362 D CA -0.403 53.591 54.000 -0.009 0.000 0.839 362 D CB 0.227 40.940 40.800 -0.145 0.000 0.963 362 D HN 0.207 nan 8.370 nan 0.000 0.506 363 F N 0.601 120.648 119.950 0.161 0.000 2.098 363 F HA -0.066 4.460 4.527 -0.001 0.000 0.294 363 F C 2.153 178.087 175.800 0.223 0.000 1.107 363 F CA 0.955 59.092 58.000 0.228 0.000 1.234 363 F CB -0.021 39.267 39.000 0.480 0.000 1.002 363 F HN -0.016 nan 8.300 nan 0.000 0.472 364 M N -0.784 119.083 119.600 0.444 0.000 2.287 364 M HA -0.062 4.418 4.480 -0.001 0.000 0.266 364 M C 2.047 178.539 176.300 0.319 0.000 1.079 364 M CA 0.942 56.422 55.300 0.299 0.000 1.146 364 M CB -1.130 31.657 32.600 0.311 0.000 1.374 364 M HN 0.036 nan 8.290 nan 0.000 0.435 365 E N 1.482 121.894 120.200 0.353 0.000 2.108 365 E HA -0.183 4.167 4.350 -0.001 0.000 0.203 365 E C -0.874 175.875 176.600 0.248 0.000 1.022 365 E CA 2.169 58.765 56.400 0.326 0.000 0.823 365 E CB -1.309 28.499 29.700 0.180 0.000 0.744 365 E HN 0.280 nan 8.360 nan 0.000 0.456 366 P HA -0.098 nan 4.420 nan 0.000 0.221 366 P C 0.718 178.072 177.300 0.089 0.000 1.150 366 P CA 1.301 64.454 63.100 0.089 0.000 0.800 366 P CB 0.141 31.849 31.700 0.012 0.000 0.787 367 K N -0.710 119.718 120.400 0.046 0.000 2.103 367 K HA 0.002 4.321 4.320 -0.001 0.000 0.204 367 K C 1.875 178.515 176.600 0.067 0.000 1.052 367 K CA 1.153 57.435 56.287 -0.008 0.000 0.945 367 K CB -1.068 31.360 32.500 -0.121 0.000 0.722 367 K HN 0.060 nan 8.250 nan 0.000 0.443 368 F N 1.609 121.637 119.950 0.129 0.000 2.134 368 F HA -0.123 4.404 4.527 -0.001 0.000 0.299 368 F C 2.003 177.869 175.800 0.110 0.000 1.097 368 F CA 1.341 59.410 58.000 0.114 0.000 1.264 368 F CB -0.289 38.766 39.000 0.091 0.000 1.001 368 F HN 0.112 nan 8.300 nan 0.000 0.479 369 E N -0.669 119.712 120.200 0.302 0.000 2.085 369 E HA -0.256 4.093 4.350 -0.001 0.000 0.194 369 E C 2.085 178.807 176.600 0.203 0.000 0.994 369 E CA 1.473 57.998 56.400 0.208 0.000 0.801 369 E CB -0.453 29.346 29.700 0.165 0.000 0.743 369 E HN 0.409 nan 8.360 nan 0.000 0.453 370 F N 1.597 121.594 119.950 0.077 0.000 2.084 370 F HA -0.136 4.391 4.527 -0.000 0.000 0.296 370 F C 2.224 178.097 175.800 0.121 0.000 1.111 370 F CA 1.413 59.454 58.000 0.068 0.000 1.224 370 F CB -0.594 38.406 39.000 -0.000 0.000 0.991 370 F HN -0.065 nan 8.300 nan 0.000 0.471 371 A N 0.378 123.189 122.820 -0.015 0.000 1.892 371 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 371 A C 2.338 179.901 177.584 -0.035 0.000 1.188 371 A CA 2.465 54.455 52.037 -0.078 0.000 0.631 371 A CB -1.557 17.494 19.000 0.085 0.000 0.822 371 A HN 0.320 nan 8.150 nan 0.000 0.447 372 V N 1.303 121.247 119.914 0.050 0.000 2.380 372 V HA -0.338 3.782 4.120 -0.001 0.000 0.251 372 V C 2.610 178.698 176.094 -0.011 0.000 1.063 372 V CA 2.571 64.900 62.300 0.048 0.000 1.055 372 V CB -0.847 31.024 31.823 0.080 0.000 0.657 372 V HN 0.874 nan 8.190 nan 0.000 0.455 373 K N -0.688 119.687 120.400 -0.042 0.000 2.098 373 K HA -0.098 4.222 4.320 -0.001 0.000 0.203 373 K C 2.261 178.791 176.600 -0.118 0.000 1.051 373 K CA 1.339 57.591 56.287 -0.059 0.000 0.957 373 K CB -0.587 31.903 32.500 -0.016 0.000 0.738 373 K HN 0.332 nan 8.250 nan 0.000 0.447 374 F N 3.366 123.065 119.950 -0.419 0.000 2.171 374 F HA -0.111 4.416 4.527 -0.000 0.000 0.300 374 F C 1.643 177.285 175.800 -0.264 0.000 1.090 374 F CA 1.414 59.142 58.000 -0.454 0.000 1.293 374 F CB -0.237 38.229 39.000 -0.889 0.000 1.013 374 F HN 0.044 nan 8.300 nan 0.000 0.486 375 N N 0.594 119.231 118.700 -0.104 0.000 2.381 375 N HA -0.096 4.644 4.740 -0.001 0.000 0.182 375 N C 1.892 177.317 175.510 -0.142 0.000 1.025 375 N CA 1.053 54.045 53.050 -0.096 0.000 0.888 375 N CB -0.611 37.878 38.487 0.004 0.000 0.965 375 N HN 0.394 nan 8.380 nan 0.000 0.438 376 A N 0.585 123.319 122.820 -0.143 0.000 2.070 376 A HA -0.024 4.295 4.320 -0.001 0.000 0.220 376 A C 2.090 179.567 177.584 -0.178 0.000 1.159 376 A CA 0.666 52.629 52.037 -0.124 0.000 0.656 376 A CB -0.513 18.431 19.000 -0.095 0.000 0.800 376 A HN 0.247 nan 8.150 nan 0.000 0.453 377 L N -0.875 120.171 121.223 -0.295 0.000 2.465 377 L HA -0.054 4.286 4.340 -0.001 0.000 0.224 377 L C 0.183 176.867 176.870 -0.311 0.000 1.145 377 L CA 0.554 55.182 54.840 -0.353 0.000 0.834 377 L CB -0.659 41.067 42.059 -0.555 0.000 0.944 377 L HN 0.483 nan 8.230 nan 0.000 0.451 378 E N 0.687 120.748 120.200 -0.232 0.000 2.297 378 E HA -0.213 4.136 4.350 -0.001 0.000 0.228 378 E C -0.315 176.230 176.600 -0.091 0.000 1.213 378 E CA 0.038 56.366 56.400 -0.120 0.000 0.712 378 E CB -1.749 27.924 29.700 -0.044 0.000 1.202 378 E HN 0.457 nan 8.360 nan 0.000 0.376 379 L N 1.177 122.289 121.223 -0.185 0.000 2.418 379 L HA 0.289 4.629 4.340 -0.001 0.000 0.265 379 L C 0.912 177.775 176.870 -0.011 0.000 1.143 379 L CA -0.383 54.386 54.840 -0.119 0.000 0.809 379 L CB 0.426 42.354 42.059 -0.218 0.000 1.124 379 L HN 0.161 nan 8.230 nan 0.000 0.456 380 D N -1.149 119.261 120.400 0.017 0.000 2.449 380 D HA 0.143 4.782 4.640 -0.001 0.000 0.250 380 D C 0.291 176.542 176.300 -0.081 0.000 1.050 380 D CA -0.667 53.319 54.000 -0.022 0.000 1.024 380 D CB 0.746 41.514 40.800 -0.054 0.000 1.218 380 D HN 0.349 nan 8.370 nan 0.000 0.566 381 D N -0.356 119.988 120.400 -0.093 0.000 2.133 381 D HA -0.208 4.432 4.640 -0.001 0.000 0.195 381 D C 1.943 177.961 176.300 -0.470 0.000 0.997 381 D CA 2.262 56.135 54.000 -0.212 0.000 0.840 381 D CB -0.265 40.582 40.800 0.078 0.000 0.947 381 D HN 0.531 nan 8.370 nan 0.000 0.452 382 S N 0.777 116.103 115.700 -0.622 0.000 2.399 382 S HA -0.157 4.312 4.470 -0.001 0.000 0.231 382 S C 1.502 175.932 174.600 -0.283 0.000 1.022 382 S CA 1.015 58.781 58.200 -0.724 0.000 0.983 382 S CB -0.066 62.613 63.200 -0.869 0.000 0.803 382 S HN 0.100 nan 8.310 nan 0.000 0.480 383 D N 2.064 122.360 120.400 -0.174 0.000 2.091 383 D HA 0.048 4.687 4.640 -0.001 0.000 0.199 383 D C 2.059 178.378 176.300 0.033 0.000 0.980 383 D CA 1.035 55.017 54.000 -0.031 0.000 0.831 383 D CB -0.451 40.353 40.800 0.007 0.000 0.987 383 D HN 0.377 nan 8.370 nan 0.000 0.460 384 L N 1.027 122.247 121.223 -0.004 0.000 2.131 384 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 384 L C 2.577 179.499 176.870 0.087 0.000 1.092 384 L CA 0.930 55.844 54.840 0.123 0.000 0.759 384 L CB -0.419 41.707 42.059 0.112 0.000 0.903 384 L HN -0.036 nan 8.230 nan 0.000 0.435 385 A N 0.490 123.213 122.820 -0.161 0.000 1.902 385 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 385 A C 2.200 179.943 177.584 0.266 0.000 1.181 385 A CA 1.633 53.681 52.037 0.017 0.000 0.623 385 A CB -0.596 18.394 19.000 -0.016 0.000 0.818 385 A HN 0.398 nan 8.150 nan 0.000 0.443 386 I N -2.117 118.580 120.570 0.212 0.000 2.353 386 I HA -0.131 4.039 4.170 -0.001 0.000 0.248 386 I C 2.323 178.618 176.117 0.298 0.000 1.119 386 I CA 1.073 62.523 61.300 0.250 0.000 1.417 386 I CB -0.371 37.748 38.000 0.198 0.000 1.078 386 I HN 0.390 nan 8.210 nan 0.000 0.421 387 F N 2.087 122.130 119.950 0.156 0.000 2.186 387 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 387 F C 2.295 178.197 175.800 0.171 0.000 1.090 387 F CA 1.424 59.525 58.000 0.168 0.000 1.307 387 F CB -0.157 38.950 39.000 0.178 0.000 1.019 387 F HN -0.117 nan 8.300 nan 0.000 0.489 388 I N 0.713 121.313 120.570 0.051 0.000 2.286 388 I HA -0.224 3.946 4.170 -0.001 0.000 0.248 388 I C 2.710 178.864 176.117 0.062 0.000 1.115 388 I CA 1.386 62.661 61.300 -0.040 0.000 1.392 388 I CB -2.097 35.963 38.000 0.100 0.000 1.065 388 I HN 0.233 nan 8.210 nan 0.000 0.418 389 A N 0.447 123.397 122.820 0.217 0.000 1.930 389 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 389 A C 2.551 180.184 177.584 0.082 0.000 1.175 389 A CA 1.438 53.584 52.037 0.181 0.000 0.627 389 A CB -0.868 18.259 19.000 0.212 0.000 0.815 389 A HN 0.233 nan 8.150 nan 0.000 0.443 390 V N 0.304 120.258 119.914 0.067 0.000 2.343 390 V HA -0.273 3.847 4.120 -0.001 0.000 0.247 390 V C 2.414 178.492 176.094 -0.026 0.000 1.051 390 V CA 2.023 64.355 62.300 0.054 0.000 1.036 390 V CB -0.613 31.282 31.823 0.120 0.000 0.654 390 V HN 0.582 nan 8.190 nan 0.000 0.451 391 I N -0.410 120.063 120.570 -0.161 0.000 2.179 391 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 391 I C 2.268 178.355 176.117 -0.050 0.000 1.088 391 I CA 1.828 63.027 61.300 -0.169 0.000 1.357 391 I CB -0.323 37.494 38.000 -0.305 0.000 1.051 391 I HN 0.251 nan 8.210 nan 0.000 0.409 392 I N 0.355 120.912 120.570 -0.021 0.000 2.226 392 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 392 I C 1.180 177.352 176.117 0.090 0.000 1.100 392 I CA 0.972 62.288 61.300 0.028 0.000 1.374 392 I CB -0.176 37.815 38.000 -0.014 0.000 1.057 392 I HN 0.151 nan 8.210 nan 0.000 0.413 393 L N 1.463 122.739 121.223 0.090 0.000 2.727 393 L HA 0.136 4.475 4.340 -0.001 0.000 0.237 393 L C 1.424 178.337 176.870 0.072 0.000 1.370 393 L CA 0.403 55.310 54.840 0.111 0.000 1.248 393 L CB -0.697 41.432 42.059 0.118 0.000 1.556 393 L HN 0.173 nan 8.230 nan 0.000 0.420 394 S N 0.988 116.722 115.700 0.056 0.000 2.374 394 S HA 0.097 4.567 4.470 -0.001 0.000 0.207 394 S C 1.650 176.265 174.600 0.024 0.000 1.042 394 S CA 1.377 59.597 58.200 0.032 0.000 1.034 394 S CB 0.092 63.300 63.200 0.015 0.000 1.018 394 S HN 0.751 nan 8.310 nan 0.000 0.419 395 G N 0.312 109.119 108.800 0.011 0.000 2.253 395 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.209 395 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.209 395 G C 0.040 174.927 174.900 -0.022 0.000 0.997 395 G CA 0.388 45.489 45.100 0.001 0.000 0.640 395 G HN 0.485 nan 8.290 nan 0.000 0.496 396 D N 0.840 121.219 120.400 -0.035 0.000 2.368 396 D HA 0.249 4.889 4.640 -0.001 0.000 0.218 396 D C 1.114 177.345 176.300 -0.115 0.000 1.112 396 D CA -0.288 53.678 54.000 -0.056 0.000 0.834 396 D CB 0.290 41.066 40.800 -0.039 0.000 0.953 396 D HN 0.191 nan 8.370 nan 0.000 0.505 397 R N 1.451 121.867 120.500 -0.140 0.000 2.491 397 R HA 0.262 4.602 4.340 -0.001 0.000 0.283 397 R C -2.369 173.747 176.300 -0.307 0.000 1.072 397 R CA -1.977 53.943 56.100 -0.301 0.000 1.048 397 R CB -0.675 29.500 30.300 -0.208 0.000 0.983 397 R HN -0.006 nan 8.270 nan 0.000 0.450 398 P HA 0.067 nan 4.420 nan 0.000 0.267 398 P C 0.683 177.926 177.300 -0.094 0.000 1.205 398 P CA 0.735 63.685 63.100 -0.249 0.000 0.765 398 P CB 0.576 32.126 31.700 -0.250 0.000 0.828 399 G N 2.140 110.920 108.800 -0.033 0.000 2.195 399 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.246 399 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.246 399 G C 0.130 175.035 174.900 0.008 0.000 0.984 399 G CA -0.443 44.665 45.100 0.012 0.000 0.633 399 G HN 0.466 nan 8.290 nan 0.000 0.525 400 L N 0.631 121.847 121.223 -0.011 0.000 2.543 400 L HA 0.149 4.489 4.340 -0.001 0.000 0.285 400 L C 2.100 178.964 176.870 -0.010 0.000 1.236 400 L CA 0.041 54.877 54.840 -0.008 0.000 0.871 400 L CB 0.412 42.460 42.059 -0.018 0.000 1.121 400 L HN 0.168 nan 8.230 nan 0.000 0.501 401 L N 2.177 123.393 121.223 -0.011 0.000 2.200 401 L HA 0.067 4.407 4.340 -0.001 0.000 0.200 401 L C 0.456 177.317 176.870 -0.016 0.000 1.072 401 L CA 0.788 55.620 54.840 -0.013 0.000 0.787 401 L CB -0.047 42.003 42.059 -0.015 0.000 0.957 401 L HN 0.666 nan 8.230 nan 0.000 0.459 402 N N -0.294 118.393 118.700 -0.021 0.000 2.706 402 N HA 0.181 4.920 4.740 -0.001 0.000 0.240 402 N C 0.608 176.107 175.510 -0.018 0.000 1.039 402 N CA -0.342 52.696 53.050 -0.020 0.000 0.888 402 N CB 2.158 40.629 38.487 -0.027 0.000 1.128 402 N HN -0.130 nan 8.380 nan 0.000 0.512 403 V N 1.968 121.875 119.914 -0.012 0.000 2.453 403 V HA -0.220 3.900 4.120 -0.001 0.000 0.247 403 V C 2.473 178.565 176.094 -0.003 0.000 1.048 403 V CA 1.519 63.814 62.300 -0.008 0.000 1.049 403 V CB -0.297 31.521 31.823 -0.008 0.000 0.672 403 V HN 0.642 nan 8.190 nan 0.000 0.457 404 K N 0.732 121.130 120.400 -0.003 0.000 2.032 404 K HA -0.174 4.146 4.320 -0.001 0.000 0.209 404 K C -0.071 176.530 176.600 0.002 0.000 1.048 404 K CA 2.042 58.330 56.287 0.001 0.000 0.927 404 K CB -1.165 31.334 32.500 -0.001 0.000 0.712 404 K HN 0.431 nan 8.250 nan 0.000 0.441 405 P HA -0.147 nan 4.420 nan 0.000 0.220 405 P C 1.512 178.814 177.300 0.003 0.000 1.148 405 P CA 1.308 64.405 63.100 -0.005 0.000 0.803 405 P CB -0.064 31.625 31.700 -0.018 0.000 0.782 406 I N 0.425 120.997 120.570 0.004 0.000 2.233 406 I HA -0.179 3.991 4.170 -0.001 0.000 0.243 406 I C 2.503 178.640 176.117 0.033 0.000 1.093 406 I CA 1.423 62.736 61.300 0.021 0.000 1.380 406 I CB -0.695 37.316 38.000 0.017 0.000 1.067 406 I HN -0.051 nan 8.210 nan 0.000 0.413 407 E N 0.762 120.978 120.200 0.026 0.000 2.153 407 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 407 E C 1.565 178.187 176.600 0.036 0.000 0.988 407 E CA 1.083 57.502 56.400 0.032 0.000 0.811 407 E CB -0.107 29.608 29.700 0.024 0.000 0.746 407 E HN 0.481 nan 8.360 nan 0.000 0.466 408 D N 0.797 121.215 120.400 0.029 0.000 2.117 408 D HA -0.108 4.532 4.640 -0.001 0.000 0.198 408 D C 2.023 178.346 176.300 0.038 0.000 0.982 408 D CA 0.837 54.854 54.000 0.029 0.000 0.828 408 D CB -0.088 40.724 40.800 0.019 0.000 0.967 408 D HN 0.211 nan 8.370 nan 0.000 0.464 409 I N 0.678 121.273 120.570 0.042 0.000 2.202 409 I HA -0.235 3.934 4.170 -0.001 0.000 0.242 409 I C 2.634 178.792 176.117 0.068 0.000 1.091 409 I CA 0.867 62.199 61.300 0.054 0.000 1.368 409 I CB -0.231 37.807 38.000 0.064 0.000 1.058 409 I HN -0.037 nan 8.210 nan 0.000 0.410 410 Q N 0.811 120.654 119.800 0.071 0.000 2.135 410 Q HA -0.264 4.075 4.340 -0.001 0.000 0.204 410 Q C 1.640 177.696 176.000 0.092 0.000 0.981 410 Q CA 1.961 57.815 55.803 0.084 0.000 0.856 410 Q CB 0.039 28.823 28.738 0.077 0.000 0.902 410 Q HN 0.443 nan 8.270 nan 0.000 0.425 411 D N 0.015 120.462 120.400 0.077 0.000 2.123 411 D HA -0.162 4.478 4.640 -0.001 0.000 0.196 411 D C 1.553 177.900 176.300 0.079 0.000 0.992 411 D CA 1.166 55.214 54.000 0.080 0.000 0.833 411 D CB -0.295 40.541 40.800 0.060 0.000 0.954 411 D HN 0.220 nan 8.370 nan 0.000 0.455 412 N N -0.098 118.642 118.700 0.066 0.000 2.188 412 N HA -0.051 4.689 4.740 -0.001 0.000 0.184 412 N C 1.681 177.235 175.510 0.074 0.000 1.018 412 N CA 0.652 53.736 53.050 0.058 0.000 0.858 412 N CB -0.177 38.337 38.487 0.045 0.000 0.989 412 N HN 0.174 nan 8.380 nan 0.000 0.426 413 L N -0.099 121.181 121.223 0.094 0.000 2.093 413 L HA -0.061 4.278 4.340 -0.001 0.000 0.208 413 L C 2.195 179.154 176.870 0.148 0.000 1.085 413 L CA 0.612 55.523 54.840 0.119 0.000 0.755 413 L CB -0.323 41.812 42.059 0.127 0.000 0.904 413 L HN 0.192 nan 8.230 nan 0.000 0.435 414 L N -0.858 120.466 121.223 0.168 0.000 2.093 414 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 414 L C 2.676 179.629 176.870 0.138 0.000 1.085 414 L CA 1.239 56.232 54.840 0.254 0.000 0.755 414 L CB -0.411 41.822 42.059 0.291 0.000 0.904 414 L HN 0.319 nan 8.230 nan 0.000 0.435 415 Q N -0.484 119.357 119.800 0.068 0.000 2.084 415 Q HA -0.209 4.130 4.340 -0.001 0.000 0.202 415 Q C 2.429 178.403 176.000 -0.042 0.000 0.978 415 Q CA 1.644 57.437 55.803 -0.017 0.000 0.844 415 Q CB -0.228 28.514 28.738 0.006 0.000 0.898 415 Q HN 0.576 nan 8.270 nan 0.000 0.426 416 A N 0.680 123.511 122.820 0.019 0.000 1.902 416 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 416 A C 2.001 179.597 177.584 0.020 0.000 1.181 416 A CA 1.150 53.203 52.037 0.027 0.000 0.623 416 A CB -0.590 18.452 19.000 0.070 0.000 0.818 416 A HN 0.361 nan 8.150 nan 0.000 0.443 417 L N 0.206 121.468 121.223 0.064 0.000 2.046 417 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 417 L C 2.263 179.086 176.870 -0.079 0.000 1.077 417 L CA 2.708 57.610 54.840 0.103 0.000 0.747 417 L CB -0.718 41.530 42.059 0.315 0.000 0.896 417 L HN 0.622 nan 8.230 nan 0.000 0.432 418 E N -0.838 119.118 120.200 -0.407 0.000 2.051 418 E HA -0.274 4.076 4.350 -0.001 0.000 0.192 418 E C 2.192 178.594 176.600 -0.331 0.000 0.991 418 E CA 1.595 57.524 56.400 -0.784 0.000 0.799 418 E CB -0.281 28.779 29.700 -1.065 0.000 0.748 418 E HN 0.426 nan 8.360 nan 0.000 0.449 419 L N 1.329 122.432 121.223 -0.199 0.000 2.017 419 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 419 L C 2.497 179.328 176.870 -0.065 0.000 1.073 419 L CA 2.196 56.971 54.840 -0.108 0.000 0.745 419 L CB -0.915 41.103 42.059 -0.068 0.000 0.894 419 L HN 0.202 nan 8.230 nan 0.000 0.432 420 Q N -0.236 119.539 119.800 -0.042 0.000 2.077 420 Q HA -0.220 4.119 4.340 -0.001 0.000 0.206 420 Q C 2.087 178.098 176.000 0.018 0.000 0.989 420 Q CA 2.495 58.292 55.803 -0.010 0.000 0.853 420 Q CB -0.617 28.128 28.738 0.012 0.000 0.907 420 Q HN 0.628 nan 8.270 nan 0.000 0.418 421 L N -0.188 121.053 121.223 0.030 0.000 2.141 421 L HA -0.142 4.198 4.340 -0.001 0.000 0.209 421 L C 2.405 179.322 176.870 0.078 0.000 1.094 421 L CA 1.351 56.250 54.840 0.099 0.000 0.763 421 L CB -0.396 41.694 42.059 0.052 0.000 0.908 421 L HN 0.192 nan 8.230 nan 0.000 0.437 422 K N 0.218 120.617 120.400 -0.001 0.000 2.057 422 K HA -0.103 4.217 4.320 -0.001 0.000 0.206 422 K C 2.082 178.678 176.600 -0.007 0.000 1.050 422 K CA 1.124 57.405 56.287 -0.009 0.000 0.935 422 K CB -0.102 32.371 32.500 -0.045 0.000 0.715 422 K HN 0.239 nan 8.250 nan 0.000 0.439 423 L N 0.519 121.730 121.223 -0.020 0.000 2.095 423 L HA -0.096 4.244 4.340 -0.001 0.000 0.204 423 L C 2.134 178.964 176.870 -0.066 0.000 1.080 423 L CA 0.815 55.633 54.840 -0.037 0.000 0.759 423 L CB -0.321 41.714 42.059 -0.039 0.000 0.914 423 L HN 0.147 nan 8.230 nan 0.000 0.439 424 N N -1.036 117.616 118.700 -0.079 0.000 2.409 424 N HA -0.101 4.638 4.740 -0.001 0.000 0.179 424 N C 0.439 175.673 175.510 -0.461 0.000 1.032 424 N CA 0.846 53.755 53.050 -0.235 0.000 0.898 424 N CB 0.279 38.636 38.487 -0.217 0.000 0.971 424 N HN 0.297 nan 8.380 nan 0.000 0.441 425 H N -1.378 117.661 119.070 -0.053 0.000 2.511 425 H HA 0.240 4.795 4.556 -0.001 0.000 0.228 425 H C -1.938 173.367 175.328 -0.039 0.000 1.424 425 H CA -1.238 54.781 56.048 -0.049 0.000 1.321 425 H CB 1.431 31.160 29.762 -0.056 0.000 1.720 425 H HN 0.182 nan 8.280 nan 0.000 0.512 426 P HA -0.207 nan 4.420 nan 0.000 0.217 426 P C 1.551 178.862 177.300 0.017 0.000 1.148 426 P CA 1.371 64.477 63.100 0.010 0.000 0.828 426 P CB 0.410 32.102 31.700 -0.014 0.000 0.783 427 E N -1.195 119.019 120.200 0.024 0.000 2.476 427 E HA 0.082 4.432 4.350 -0.001 0.000 0.196 427 E C 0.141 176.754 176.600 0.021 0.000 1.029 427 E CA 0.103 56.513 56.400 0.017 0.000 0.896 427 E CB -0.566 29.139 29.700 0.008 0.000 1.012 427 E HN -0.059 nan 8.360 nan 0.000 0.475 428 S N 1.123 116.845 115.700 0.037 0.000 2.835 428 S HA 0.212 4.681 4.470 -0.001 0.000 0.286 428 S C -0.296 174.304 174.600 -0.000 0.000 1.194 428 S CA -0.358 57.848 58.200 0.009 0.000 1.031 428 S CB -0.186 63.009 63.200 -0.009 0.000 1.216 428 S HN 0.236 nan 8.310 nan 0.000 0.502 429 S N 3.195 118.895 115.700 -0.001 0.000 2.544 429 S HA 0.074 4.544 4.470 -0.001 0.000 0.290 429 S C 0.719 175.322 174.600 0.004 0.000 1.276 429 S CA 0.478 58.681 58.200 0.005 0.000 1.075 429 S CB -0.044 63.158 63.200 0.003 0.000 0.849 429 S HN 0.856 nan 8.310 nan 0.000 0.494 430 Q N 2.101 121.916 119.800 0.025 0.000 2.494 430 Q HA -0.178 4.162 4.340 -0.001 0.000 0.266 430 Q C 0.403 176.416 176.000 0.022 0.000 1.053 430 Q CA 0.856 56.682 55.803 0.039 0.000 1.029 430 Q CB -1.936 26.814 28.738 0.019 0.000 1.423 430 Q HN 0.760 nan 8.270 nan 0.000 0.516 431 L N -0.713 120.515 121.223 0.008 0.000 2.046 431 L HA -0.061 4.279 4.340 -0.001 0.000 0.208 431 L C 1.654 178.529 176.870 0.008 0.000 1.077 431 L CA 2.481 57.289 54.840 -0.052 0.000 0.747 431 L CB -0.620 41.366 42.059 -0.122 0.000 0.896 431 L HN 0.492 nan 8.230 nan 0.000 0.432 432 F N 0.612 120.514 119.950 -0.081 0.000 2.065 432 F HA -0.286 4.241 4.527 -0.001 0.000 0.298 432 F C 2.341 178.122 175.800 -0.031 0.000 1.112 432 F CA 1.878 59.849 58.000 -0.049 0.000 1.212 432 F CB -1.009 37.983 39.000 -0.013 0.000 0.975 432 F HN 0.169 nan 8.300 nan 0.000 0.476 433 A N 0.309 123.100 122.820 -0.049 0.000 1.902 433 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 433 A C 2.254 179.763 177.584 -0.125 0.000 1.181 433 A CA 1.620 53.564 52.037 -0.155 0.000 0.623 433 A CB -0.582 18.395 19.000 -0.038 0.000 0.818 433 A HN 0.328 nan 8.150 nan 0.000 0.443 434 K N -0.595 119.753 120.400 -0.086 0.000 2.097 434 K HA -0.098 4.222 4.320 -0.001 0.000 0.206 434 K C 1.885 178.420 176.600 -0.110 0.000 1.049 434 K CA 1.176 57.412 56.287 -0.085 0.000 0.933 434 K CB -0.805 31.638 32.500 -0.094 0.000 0.717 434 K HN 0.465 nan 8.250 nan 0.000 0.442 435 L N 1.433 122.555 121.223 -0.169 0.000 2.027 435 L HA -0.089 4.250 4.340 -0.001 0.000 0.206 435 L C 2.087 178.883 176.870 -0.124 0.000 1.074 435 L CA 1.416 56.113 54.840 -0.238 0.000 0.745 435 L CB -0.656 41.197 42.059 -0.344 0.000 0.898 435 L HN 0.054 nan 8.230 nan 0.000 0.433 436 L N -0.763 120.378 121.223 -0.138 0.000 2.079 436 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 436 L C 2.656 179.546 176.870 0.034 0.000 1.081 436 L CA 1.448 56.261 54.840 -0.046 0.000 0.752 436 L CB -0.672 41.247 42.059 -0.234 0.000 0.896 436 L HN 0.441 nan 8.230 nan 0.000 0.433 437 Q N -0.310 119.491 119.800 0.003 0.000 2.224 437 Q HA -0.166 4.174 4.340 -0.001 0.000 0.203 437 Q C 2.014 178.081 176.000 0.112 0.000 0.970 437 Q CA 0.775 56.603 55.803 0.042 0.000 0.865 437 Q CB -0.072 28.677 28.738 0.018 0.000 0.922 437 Q HN 0.338 nan 8.270 nan 0.000 0.445 438 K N 0.711 121.209 120.400 0.164 0.000 2.280 438 K HA -0.059 4.261 4.320 -0.001 0.000 0.202 438 K C 1.729 178.517 176.600 0.314 0.000 1.047 438 K CA 0.922 57.394 56.287 0.309 0.000 0.942 438 K CB -0.160 32.622 32.500 0.470 0.000 0.739 438 K HN 0.355 nan 8.250 nan 0.000 0.457 439 M N -0.156 119.607 119.600 0.271 0.000 2.539 439 M HA -0.126 4.354 4.480 -0.001 0.000 0.261 439 M C 2.041 178.410 176.300 0.116 0.000 1.069 439 M CA 1.176 56.608 55.300 0.219 0.000 1.081 439 M CB -0.291 32.428 32.600 0.198 0.000 1.412 439 M HN 0.034 nan 8.290 nan 0.000 0.482 440 T N -0.152 114.466 114.554 0.107 0.000 2.978 440 T HA -0.089 4.261 4.350 -0.001 0.000 0.262 440 T C 1.331 176.061 174.700 0.051 0.000 1.063 440 T CA 1.089 63.230 62.100 0.067 0.000 1.140 440 T CB -0.060 68.844 68.868 0.061 0.000 0.886 440 T HN 0.356 nan 8.240 nan 0.000 0.470 441 D N 1.067 121.518 120.400 0.084 0.000 2.144 441 D HA -0.012 4.627 4.640 -0.001 0.000 0.200 441 D C 2.141 178.350 176.300 -0.151 0.000 0.978 441 D CA 0.777 54.805 54.000 0.046 0.000 0.833 441 D CB -0.054 40.897 40.800 0.251 0.000 0.961 441 D HN 0.407 nan 8.370 nan 0.000 0.470 442 L N 0.687 121.796 121.223 -0.190 0.000 1.994 442 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 442 L C 2.708 179.519 176.870 -0.098 0.000 1.071 442 L CA 0.906 55.585 54.840 -0.269 0.000 0.745 442 L CB -0.340 41.630 42.059 -0.149 0.000 0.892 442 L HN -0.101 nan 8.230 nan 0.000 0.431 443 R N 0.099 120.585 120.500 -0.023 0.000 2.103 443 R HA -0.174 4.166 4.340 -0.001 0.000 0.242 443 R C 2.286 178.588 176.300 0.004 0.000 1.142 443 R CA 1.339 57.450 56.100 0.018 0.000 0.960 443 R CB -0.551 29.767 30.300 0.029 0.000 0.858 443 R HN 0.486 nan 8.270 nan 0.000 0.439 444 Q N 0.244 120.029 119.800 -0.024 0.000 2.050 444 Q HA -0.082 4.258 4.340 -0.001 0.000 0.202 444 Q C 2.366 178.330 176.000 -0.060 0.000 0.980 444 Q CA 1.201 56.987 55.803 -0.029 0.000 0.840 444 Q CB -0.399 28.324 28.738 -0.025 0.000 0.898 444 Q HN 0.411 nan 8.270 nan 0.000 0.424 445 I N 0.314 120.804 120.570 -0.133 0.000 2.208 445 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 445 I C 2.352 178.384 176.117 -0.142 0.000 1.097 445 I CA 0.888 62.049 61.300 -0.232 0.000 1.363 445 I CB -0.457 37.244 38.000 -0.498 0.000 1.051 445 I HN -0.024 nan 8.210 nan 0.000 0.413 446 V N 0.522 120.431 119.914 -0.008 0.000 2.295 446 V HA -0.292 3.828 4.120 -0.001 0.000 0.246 446 V C 2.525 178.692 176.094 0.122 0.000 1.049 446 V CA 2.565 64.961 62.300 0.159 0.000 1.024 446 V CB -0.957 30.984 31.823 0.197 0.000 0.648 446 V HN 0.469 nan 8.190 nan 0.000 0.447 447 T N -0.297 114.293 114.554 0.061 0.000 2.746 447 T HA -0.205 4.145 4.350 -0.001 0.000 0.267 447 T C 1.784 176.481 174.700 -0.005 0.000 1.039 447 T CA 1.781 63.901 62.100 0.034 0.000 1.142 447 T CB -0.246 68.633 68.868 0.019 0.000 0.866 447 T HN 0.630 nan 8.240 nan 0.000 0.444 448 E N 0.070 120.256 120.200 -0.023 0.000 2.047 448 E HA -0.171 4.179 4.350 -0.001 0.000 0.191 448 E C 2.120 178.667 176.600 -0.088 0.000 0.987 448 E CA 1.129 57.489 56.400 -0.068 0.000 0.799 448 E CB -0.264 29.389 29.700 -0.079 0.000 0.752 448 E HN 0.582 nan 8.360 nan 0.000 0.449 449 H N 0.879 119.881 119.070 -0.113 0.000 2.353 449 H HA -0.143 4.412 4.556 -0.001 0.000 0.298 449 H C 1.995 177.259 175.328 -0.107 0.000 1.103 449 H CA 1.876 57.885 56.048 -0.065 0.000 1.293 449 H CB -0.121 29.682 29.762 0.069 0.000 1.372 449 H HN -0.063 nan 8.280 nan 0.000 0.501 450 V N 1.336 121.211 119.914 -0.066 0.000 2.295 450 V HA -0.335 3.785 4.120 -0.001 0.000 0.246 450 V C 2.519 178.476 176.094 -0.227 0.000 1.049 450 V CA 2.261 64.428 62.300 -0.222 0.000 1.024 450 V CB -0.760 30.989 31.823 -0.122 0.000 0.648 450 V HN 0.720 nan 8.190 nan 0.000 0.447 451 Q N -0.101 119.594 119.800 -0.176 0.000 2.167 451 Q HA -0.149 4.190 4.340 -0.001 0.000 0.202 451 Q C 2.177 178.035 176.000 -0.237 0.000 0.970 451 Q CA 1.716 57.415 55.803 -0.174 0.000 0.855 451 Q CB -0.487 28.170 28.738 -0.136 0.000 0.911 451 Q HN 0.540 nan 8.270 nan 0.000 0.438 452 L N -0.001 121.020 121.223 -0.338 0.000 2.046 452 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 452 L C 2.332 179.004 176.870 -0.330 0.000 1.077 452 L CA 0.474 55.022 54.840 -0.488 0.000 0.747 452 L CB -0.397 41.089 42.059 -0.956 0.000 0.896 452 L HN 0.213 nan 8.230 nan 0.000 0.432 453 L N -0.487 120.578 121.223 -0.264 0.000 2.046 453 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 453 L C 2.689 179.466 176.870 -0.155 0.000 1.077 453 L CA 1.704 56.451 54.840 -0.156 0.000 0.747 453 L CB -0.767 41.114 42.059 -0.297 0.000 0.896 453 L HN 0.268 nan 8.230 nan 0.000 0.432 454 Q N -1.058 118.637 119.800 -0.174 0.000 2.226 454 Q HA -0.105 4.235 4.340 -0.001 0.000 0.204 454 Q C 2.315 178.242 176.000 -0.122 0.000 0.975 454 Q CA 1.205 56.930 55.803 -0.130 0.000 0.866 454 Q CB -0.276 28.391 28.738 -0.118 0.000 0.915 454 Q HN 0.395 nan 8.270 nan 0.000 0.440 455 V N 0.808 120.630 119.914 -0.154 0.000 2.323 455 V HA -0.214 3.906 4.120 -0.001 0.000 0.244 455 V C 2.311 178.313 176.094 -0.153 0.000 1.041 455 V CA 1.183 63.390 62.300 -0.155 0.000 1.025 455 V CB -0.429 31.274 31.823 -0.199 0.000 0.656 455 V HN 0.271 nan 8.190 nan 0.000 0.451 456 I N 0.136 120.601 120.570 -0.175 0.000 2.163 456 I HA -0.283 3.887 4.170 -0.001 0.000 0.243 456 I C 2.613 178.667 176.117 -0.105 0.000 1.085 456 I CA 1.756 62.944 61.300 -0.187 0.000 1.347 456 I CB -0.390 37.484 38.000 -0.209 0.000 1.044 456 I HN 0.276 nan 8.210 nan 0.000 0.408 457 K N 1.629 121.980 120.400 -0.080 0.000 2.160 457 K HA -0.210 4.109 4.320 -0.001 0.000 0.206 457 K C 1.818 178.393 176.600 -0.041 0.000 1.047 457 K CA 1.716 57.975 56.287 -0.047 0.000 0.930 457 K CB -0.087 32.385 32.500 -0.046 0.000 0.720 457 K HN 0.250 nan 8.250 nan 0.000 0.450 458 K N -1.200 119.167 120.400 -0.055 0.000 2.323 458 K HA 0.033 4.352 4.320 -0.001 0.000 0.197 458 K C 1.807 178.383 176.600 -0.040 0.000 1.043 458 K CA 1.200 57.461 56.287 -0.044 0.000 0.997 458 K CB 0.350 32.820 32.500 -0.050 0.000 0.807 458 K HN 0.387 nan 8.250 nan 0.000 0.497 459 T N -1.267 113.256 114.554 -0.052 0.000 2.939 459 T HA 0.011 4.361 4.350 -0.001 0.000 0.254 459 T C 0.851 175.546 174.700 -0.008 0.000 1.041 459 T CA 0.458 62.535 62.100 -0.038 0.000 1.142 459 T CB 0.037 68.866 68.868 -0.064 0.000 0.874 459 T HN -0.126 nan 8.240 nan 0.000 0.452 460 E N 2.542 122.741 120.200 -0.002 0.000 2.261 460 E HA 0.294 4.643 4.350 -0.001 0.000 0.239 460 E C 0.989 177.602 176.600 0.021 0.000 0.991 460 E CA -0.226 56.193 56.400 0.032 0.000 0.847 460 E CB 0.516 30.263 29.700 0.078 0.000 1.223 460 E HN 0.529 nan 8.360 nan 0.000 0.446 461 T N -1.207 113.355 114.554 0.013 0.000 3.155 461 T HA -0.154 4.195 4.350 -0.001 0.000 0.264 461 T C 0.950 175.660 174.700 0.017 0.000 1.160 461 T CA 1.033 63.139 62.100 0.010 0.000 1.075 461 T CB 0.005 68.876 68.868 0.006 0.000 0.921 461 T HN 0.352 nan 8.240 nan 0.000 0.533 462 D N -0.524 119.891 120.400 0.025 0.000 2.392 462 D HA 0.148 4.788 4.640 -0.001 0.000 0.206 462 D C 0.824 177.146 176.300 0.036 0.000 1.046 462 D CA -0.293 53.723 54.000 0.027 0.000 0.865 462 D CB -0.072 40.745 40.800 0.028 0.000 0.969 462 D HN 0.409 nan 8.370 nan 0.000 0.509 463 M N 1.533 121.160 119.600 0.045 0.000 2.291 463 M HA 0.244 4.723 4.480 -0.001 0.000 0.324 463 M C -0.777 175.554 176.300 0.051 0.000 1.148 463 M CA -0.192 55.143 55.300 0.059 0.000 1.104 463 M CB 1.400 34.050 32.600 0.084 0.000 1.483 463 M HN -0.042 nan 8.290 nan 0.000 0.467 464 S N 3.681 119.418 115.700 0.061 0.000 2.594 464 S HA 0.509 4.979 4.470 -0.001 0.000 0.296 464 S C -1.048 173.601 174.600 0.083 0.000 1.124 464 S CA -1.053 57.180 58.200 0.056 0.000 1.011 464 S CB 1.514 64.736 63.200 0.037 0.000 1.016 464 S HN 0.703 nan 8.310 nan 0.000 0.485 465 L N 4.848 126.123 121.223 0.086 0.000 2.361 465 L HA 0.303 4.643 4.340 -0.001 0.000 0.278 465 L C 0.591 177.556 176.870 0.158 0.000 1.113 465 L CA 0.198 55.118 54.840 0.134 0.000 0.849 465 L CB -0.072 42.063 42.059 0.126 0.000 1.155 465 L HN 0.954 nan 8.230 nan 0.000 0.452 466 H N 7.046 126.171 119.070 0.092 0.000 3.152 466 H HA -0.049 4.506 4.556 -0.001 0.000 0.319 466 H C -1.822 173.543 175.328 0.061 0.000 0.994 466 H CA -0.577 55.514 56.048 0.070 0.000 1.370 466 H CB 0.918 30.718 29.762 0.063 0.000 1.322 466 H HN 0.551 nan 8.280 nan 0.000 0.590 467 P HA -0.237 nan 4.420 nan 0.000 0.215 467 P C 2.058 179.475 177.300 0.195 0.000 1.163 467 P CA 0.890 64.031 63.100 0.067 0.000 0.894 467 P CB 0.165 31.820 31.700 -0.074 0.000 0.791 468 L N -0.848 120.598 121.223 0.373 0.000 2.079 468 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 468 L C 1.997 178.914 176.870 0.078 0.000 1.081 468 L CA 2.055 56.988 54.840 0.155 0.000 0.752 468 L CB -1.226 40.862 42.059 0.048 0.000 0.896 468 L HN 0.033 nan 8.230 nan 0.000 0.433 469 L N -1.032 120.274 121.223 0.138 0.000 2.179 469 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 469 L C 2.647 179.626 176.870 0.182 0.000 1.096 469 L CA 0.619 55.532 54.840 0.121 0.000 0.779 469 L CB -0.395 41.801 42.059 0.228 0.000 0.922 469 L HN 0.327 nan 8.230 nan 0.000 0.443 470 Q N -0.236 119.679 119.800 0.193 0.000 2.084 470 Q HA -0.221 4.118 4.340 -0.001 0.000 0.202 470 Q C 2.171 178.240 176.000 0.115 0.000 0.978 470 Q CA 1.222 57.129 55.803 0.174 0.000 0.844 470 Q CB -0.006 28.802 28.738 0.117 0.000 0.898 470 Q HN 0.332 nan 8.270 nan 0.000 0.426 471 E N 1.027 121.266 120.200 0.065 0.000 2.047 471 E HA -0.143 4.206 4.350 -0.001 0.000 0.191 471 E C 1.912 178.496 176.600 -0.027 0.000 0.987 471 E CA 0.885 57.297 56.400 0.021 0.000 0.799 471 E CB -0.147 29.560 29.700 0.011 0.000 0.752 471 E HN 0.359 nan 8.360 nan 0.000 0.449 472 I N 0.304 120.825 120.570 -0.082 0.000 2.208 472 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 472 I C 0.718 176.687 176.117 -0.247 0.000 1.097 472 I CA 0.790 61.965 61.300 -0.208 0.000 1.363 472 I CB -0.238 37.589 38.000 -0.288 0.000 1.051 472 I HN 0.003 nan 8.210 nan 0.000 0.413 473 Y N 0.969 121.249 120.300 -0.034 0.000 2.314 473 Y HA 0.397 4.946 4.550 -0.001 0.000 0.334 473 Y C 0.272 176.144 175.900 -0.047 0.000 1.266 473 Y CA -0.011 58.056 58.100 -0.056 0.000 1.391 473 Y CB 0.581 39.025 38.460 -0.026 0.000 1.306 473 Y HN -0.075 nan 8.280 nan 0.000 0.558 474 K N 0.263 120.768 120.400 0.175 0.000 2.607 474 K HA 0.323 4.642 4.320 -0.001 0.000 0.287 474 K C -1.989 174.657 176.600 0.076 0.000 0.996 474 K CA -0.808 55.532 56.287 0.088 0.000 0.876 474 K CB 1.342 33.873 32.500 0.053 0.000 1.496 474 K HN 0.463 nan 8.250 nan 0.000 0.415 475 D N 1.083 121.513 120.400 0.049 0.000 2.294 475 D HA 0.594 5.234 4.640 -0.001 0.000 0.250 475 D C -0.036 176.292 176.300 0.047 0.000 1.058 475 D CA -0.208 53.812 54.000 0.033 0.000 0.950 475 D CB 0.606 41.415 40.800 0.014 0.000 1.158 475 D HN 0.598 nan 8.370 nan 0.000 0.453 476 L N 0.000 121.246 121.223 0.039 0.000 2.949 476 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 476 L CA 0.000 54.867 54.840 0.045 0.000 0.813 476 L CB 0.000 42.082 42.059 0.038 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502