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 3pjx_1_A DATA FIRST_RESID 219 DATA SEQUENCE AALFQEQAER SEKLRTESYQ DNLTGLANRR YFEMQLNARV SNPEQASSGY DATA SEQUENCE LLLLRVKDLA GLNQRLGGQR TDELLKAVGE QLSRECAKYP ETQNLVTRIR DATA SEQUENCE GGEFAVLAPG MTREEALQLA QSLDSALSSL YATGATDVAA VASIGLAPFA DATA SEQUENCE HGDSPQAVLS LGDQALAQAE GQGEQNWACL DXXXXXXXGD DHHAWHRLLD DATA SEQUENCE QALNQRRFEL FFQPVVAAQD TQLVLHYKVL SRLLDEQGQT IPAGRFLPWL DATA SEQUENCE ERFGWTARLD RLMLERVLEQ MAGHEESLAL NLSSATLADP QALNKVFEIL DATA SEQUENCE RAHSNLGARL TLEIGEEQLP EQAVLEQLTR RLRELGFSLS LQRFGGRFSM DATA SEQUENCE IGNLARLGLA YLKIDGSYIR AIDQESDKRL FIEAIQRAAH SIDLPLIAER DATA SEQUENCE VETEGELSVI REMGLYGVQG QLFGEPKPWG 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 219 A HA 0.000 nan 4.320 nan 0.000 0.244 219 A C 0.000 177.642 177.584 0.096 0.000 1.274 219 A CA 0.000 52.079 52.037 0.070 0.000 0.836 219 A CB 0.000 19.036 19.000 0.060 0.000 0.831 220 A N -0.149 122.702 122.820 0.051 0.000 2.015 220 A HA 0.166 4.488 4.320 0.004 0.000 0.219 220 A C 1.787 179.384 177.584 0.022 0.000 1.163 220 A CA 2.116 54.171 52.037 0.031 0.000 0.646 220 A CB -0.446 18.564 19.000 0.016 0.000 0.806 220 A HN 1.408 nan 8.150 nan 0.000 0.448 221 L N -1.539 119.707 121.223 0.039 0.000 2.005 221 L HA -0.041 4.301 4.340 0.004 0.000 0.207 221 L C 2.183 179.073 176.870 0.032 0.000 1.072 221 L CA 1.988 56.847 54.840 0.031 0.000 0.744 221 L CB -1.052 41.032 42.059 0.042 0.000 0.895 221 L HN 0.485 nan 8.230 nan 0.000 0.433 222 F N 0.330 120.240 119.950 -0.065 0.000 2.065 222 F HA -0.317 4.212 4.527 0.003 0.000 0.298 222 F C 2.548 178.274 175.800 -0.123 0.000 1.112 222 F CA 2.066 60.003 58.000 -0.105 0.000 1.212 222 F CB -0.513 38.422 39.000 -0.109 0.000 0.975 222 F HN 0.221 nan 8.300 nan 0.000 0.476 223 Q N -0.255 119.435 119.800 -0.185 0.000 2.112 223 Q HA -0.276 4.066 4.340 0.004 0.000 0.206 223 Q C 2.356 178.183 176.000 -0.287 0.000 0.987 223 Q CA 2.015 57.657 55.803 -0.268 0.000 0.858 223 Q CB -0.480 28.223 28.738 -0.059 0.000 0.905 223 Q HN 0.557 nan 8.270 nan 0.000 0.420 224 E N 0.208 120.300 120.200 -0.180 0.000 2.072 224 E HA -0.180 4.172 4.350 0.004 0.000 0.190 224 E C 1.967 178.465 176.600 -0.169 0.000 0.982 224 E CA 0.830 57.149 56.400 -0.134 0.000 0.803 224 E CB 0.227 29.886 29.700 -0.069 0.000 0.755 224 E HN 0.368 nan 8.360 nan 0.000 0.453 225 Q N -0.061 119.613 119.800 -0.211 0.000 2.119 225 Q HA -0.096 4.247 4.340 0.004 0.000 0.201 225 Q C 2.102 177.915 176.000 -0.310 0.000 0.972 225 Q CA 1.227 56.911 55.803 -0.198 0.000 0.847 225 Q CB -0.324 28.329 28.738 -0.142 0.000 0.903 225 Q HN 0.273 nan 8.270 nan 0.000 0.433 226 A N 1.356 123.800 122.820 -0.626 0.000 1.930 226 A HA -0.201 4.122 4.320 0.004 0.000 0.217 226 A C 1.986 179.408 177.584 -0.271 0.000 1.175 226 A CA 1.390 52.973 52.037 -0.756 0.000 0.627 226 A CB -0.384 17.816 19.000 -1.333 0.000 0.815 226 A HN 0.362 nan 8.150 nan 0.000 0.443 227 E N -0.444 119.625 120.200 -0.218 0.000 2.051 227 E HA -0.198 4.155 4.350 0.004 0.000 0.192 227 E C 2.346 178.929 176.600 -0.028 0.000 0.991 227 E CA 1.197 57.547 56.400 -0.084 0.000 0.799 227 E CB -0.167 29.484 29.700 -0.082 0.000 0.748 227 E HN 0.540 nan 8.360 nan 0.000 0.449 228 R N 0.296 120.772 120.500 -0.039 0.000 2.096 228 R HA -0.147 4.196 4.340 0.004 0.000 0.240 228 R C 2.637 178.970 176.300 0.055 0.000 1.139 228 R CA 1.440 57.541 56.100 0.002 0.000 0.952 228 R CB -0.495 29.802 30.300 -0.005 0.000 0.854 228 R HN 0.031 nan 8.270 nan 0.000 0.436 229 S N 0.438 116.185 115.700 0.079 0.000 2.359 229 S HA -0.161 4.312 4.470 0.004 0.000 0.224 229 S C 1.813 176.574 174.600 0.269 0.000 1.035 229 S CA 1.222 59.553 58.200 0.218 0.000 1.018 229 S CB -0.061 63.325 63.200 0.310 0.000 0.876 229 S HN 0.252 nan 8.310 nan 0.000 0.448 230 E N 1.008 121.334 120.200 0.210 0.000 2.077 230 E HA -0.169 4.183 4.350 0.004 0.000 0.193 230 E C 2.104 178.745 176.600 0.069 0.000 0.989 230 E CA 1.320 57.815 56.400 0.158 0.000 0.800 230 E CB -0.371 29.404 29.700 0.126 0.000 0.746 230 E HN 0.492 nan 8.360 nan 0.000 0.452 231 K N 1.518 121.945 120.400 0.045 0.000 2.063 231 K HA -0.168 4.155 4.320 0.004 0.000 0.208 231 K C 2.054 178.644 176.600 -0.016 0.000 1.048 231 K CA 0.995 57.285 56.287 0.006 0.000 0.928 231 K CB -0.689 31.812 32.500 0.002 0.000 0.713 231 K HN 0.081 nan 8.250 nan 0.000 0.442 232 L N 1.248 122.481 121.223 0.017 0.000 2.046 232 L HA -0.002 4.341 4.340 0.004 0.000 0.208 232 L C 2.534 179.297 176.870 -0.179 0.000 1.077 232 L CA 1.822 56.648 54.840 -0.024 0.000 0.747 232 L CB -0.773 41.344 42.059 0.097 0.000 0.896 232 L HN 0.351 nan 8.230 nan 0.000 0.432 233 R N -1.322 119.084 120.500 -0.158 0.000 2.082 233 R HA -0.192 4.150 4.340 0.004 0.000 0.234 233 R C 2.193 178.333 176.300 -0.268 0.000 1.136 233 R CA 2.236 58.086 56.100 -0.418 0.000 0.935 233 R CB -0.667 29.530 30.300 -0.172 0.000 0.842 233 R HN 0.358 nan 8.270 nan 0.000 0.430 234 T N 0.375 114.847 114.554 -0.137 0.000 2.684 234 T HA -0.179 4.174 4.350 0.004 0.000 0.267 234 T C 1.549 176.175 174.700 -0.124 0.000 1.036 234 T CA 1.861 63.901 62.100 -0.100 0.000 1.148 234 T CB -0.213 68.622 68.868 -0.054 0.000 0.863 234 T HN 0.313 nan 8.240 nan 0.000 0.436 235 E N 0.636 120.752 120.200 -0.140 0.000 2.106 235 E HA -0.019 4.333 4.350 0.004 0.000 0.192 235 E C 2.388 178.861 176.600 -0.211 0.000 0.984 235 E CA 1.101 57.419 56.400 -0.136 0.000 0.806 235 E CB -0.300 29.337 29.700 -0.106 0.000 0.750 235 E HN 0.332 nan 8.360 nan 0.000 0.458 236 S N -0.958 114.516 115.700 -0.377 0.000 2.387 236 S HA -0.056 4.417 4.470 0.004 0.000 0.226 236 S C 0.628 174.856 174.600 -0.619 0.000 1.026 236 S CA 1.018 58.818 58.200 -0.667 0.000 0.972 236 S CB -0.114 62.326 63.200 -1.268 0.000 0.814 236 S HN 0.352 nan 8.310 nan 0.000 0.477 237 Y N 0.270 120.505 120.300 -0.107 0.000 2.563 237 Y HA 0.478 5.030 4.550 0.004 0.000 0.250 237 Y C 0.398 176.224 175.900 -0.123 0.000 1.126 237 Y CA -0.841 57.222 58.100 -0.061 0.000 1.231 237 Y CB 0.217 38.642 38.460 -0.059 0.000 1.288 237 Y HN 0.147 nan 8.280 nan 0.000 0.537 238 Q N 1.007 120.800 119.800 -0.013 0.000 2.353 238 Q HA 0.296 4.638 4.340 0.004 0.000 0.268 238 Q C -1.433 174.549 176.000 -0.030 0.000 1.045 238 Q CA -0.860 54.916 55.803 -0.045 0.000 0.811 238 Q CB 1.603 30.301 28.738 -0.066 0.000 1.305 238 Q HN 0.144 nan 8.270 nan 0.000 0.447 239 D N 2.430 122.817 120.400 -0.021 0.000 2.358 239 D HA 0.014 4.657 4.640 0.004 0.000 0.258 239 D C 0.572 176.860 176.300 -0.020 0.000 1.223 239 D CA 0.199 54.186 54.000 -0.023 0.000 0.886 239 D CB 0.765 41.550 40.800 -0.025 0.000 1.120 239 D HN 0.524 nan 8.370 nan 0.000 0.482 240 N N 3.107 121.792 118.700 -0.025 0.000 2.037 240 N HA -0.200 4.543 4.740 0.004 0.000 0.196 240 N C 1.483 176.988 175.510 -0.009 0.000 1.034 240 N CA 0.847 53.885 53.050 -0.020 0.000 0.861 240 N CB -0.356 38.118 38.487 -0.023 0.000 1.039 240 N HN 0.521 nan 8.380 nan 0.000 0.427 241 L N 0.405 121.624 121.223 -0.006 0.000 1.994 241 L HA -0.124 4.218 4.340 0.004 0.000 0.208 241 L C 2.129 179.014 176.870 0.025 0.000 1.071 241 L CA 2.165 57.010 54.840 0.008 0.000 0.745 241 L CB -1.045 41.019 42.059 0.008 0.000 0.892 241 L HN 0.439 nan 8.230 nan 0.000 0.431 242 T N -5.039 109.539 114.554 0.039 0.000 3.014 242 T HA 0.355 4.708 4.350 0.004 0.000 0.250 242 T C 1.482 176.210 174.700 0.046 0.000 1.060 242 T CA 0.389 62.530 62.100 0.068 0.000 1.040 242 T CB 0.248 69.202 68.868 0.144 0.000 0.971 242 T HN 0.610 nan 8.240 nan 0.000 0.497 243 G N 1.078 109.893 108.800 0.024 0.000 2.179 243 G HA2 -0.194 3.768 3.960 0.004 0.000 0.260 243 G HA3 -0.194 3.768 3.960 0.004 0.000 0.260 243 G C -0.090 174.814 174.900 0.005 0.000 0.977 243 G CA 0.203 45.308 45.100 0.008 0.000 0.641 243 G HN 0.522 nan 8.290 nan 0.000 0.533 244 L N 0.954 122.195 121.223 0.030 0.000 2.470 244 L HA 0.751 5.094 4.340 0.004 0.000 0.243 244 L C 1.481 178.345 176.870 -0.009 0.000 1.227 244 L CA 0.389 55.248 54.840 0.032 0.000 0.824 244 L CB -0.172 41.947 42.059 0.101 0.000 1.175 244 L HN 0.557 nan 8.230 nan 0.000 0.503 245 A N 0.402 123.212 122.820 -0.017 0.000 2.346 245 A HA 0.469 4.792 4.320 0.004 0.000 0.252 245 A C 0.015 177.628 177.584 0.049 0.000 1.089 245 A CA -0.312 51.700 52.037 -0.042 0.000 0.797 245 A CB -0.185 18.787 19.000 -0.046 0.000 1.047 245 A HN 0.858 nan 8.150 nan 0.000 0.494 246 N N -0.283 118.477 118.700 0.099 0.000 2.643 246 N HA 0.256 4.999 4.740 0.004 0.000 0.305 246 N C 0.755 176.365 175.510 0.167 0.000 1.283 246 N CA -0.411 52.694 53.050 0.091 0.000 0.946 246 N CB 0.426 38.950 38.487 0.062 0.000 1.149 246 N HN 0.630 nan 8.380 nan 0.000 0.600 247 R N -0.741 119.827 120.500 0.113 0.000 2.073 247 R HA -0.047 4.296 4.340 0.004 0.000 0.229 247 R C 1.883 178.309 176.300 0.210 0.000 1.120 247 R CA 0.999 57.190 56.100 0.151 0.000 0.967 247 R CB -0.169 30.172 30.300 0.068 0.000 0.862 247 R HN 0.583 nan 8.270 nan 0.000 0.436 248 R N 0.027 120.635 120.500 0.179 0.000 2.083 248 R HA -0.225 4.117 4.340 0.004 0.000 0.237 248 R C 2.030 178.447 176.300 0.195 0.000 1.137 248 R CA 2.130 58.340 56.100 0.184 0.000 0.951 248 R CB -1.277 29.153 30.300 0.218 0.000 0.851 248 R HN 0.407 nan 8.270 nan 0.000 0.434 249 Y N -0.113 120.278 120.300 0.153 0.000 2.224 249 Y HA -0.198 4.355 4.550 0.004 0.000 0.289 249 Y C 1.892 177.778 175.900 -0.023 0.000 1.146 249 Y CA 2.050 60.150 58.100 -0.001 0.000 1.182 249 Y CB -0.520 37.960 38.460 0.033 0.000 0.983 249 Y HN 0.213 nan 8.280 nan 0.000 0.524 250 F N 1.122 121.107 119.950 0.058 0.000 2.134 250 F HA -0.144 4.386 4.527 0.005 0.000 0.299 250 F C 2.005 177.725 175.800 -0.134 0.000 1.097 250 F CA 2.120 60.101 58.000 -0.031 0.000 1.264 250 F CB -0.426 38.589 39.000 0.025 0.000 1.001 250 F HN 0.110 nan 8.300 nan 0.000 0.479 251 E N -0.010 120.066 120.200 -0.206 0.000 2.106 251 E HA -0.210 4.143 4.350 0.004 0.000 0.192 251 E C 2.301 178.683 176.600 -0.364 0.000 0.984 251 E CA 1.481 57.688 56.400 -0.322 0.000 0.806 251 E CB -0.248 29.398 29.700 -0.090 0.000 0.750 251 E HN 0.481 nan 8.360 nan 0.000 0.458 252 M N 0.525 119.924 119.600 -0.335 0.000 2.117 252 M HA -0.206 4.276 4.480 0.004 0.000 0.262 252 M C 2.276 178.280 176.300 -0.494 0.000 1.065 252 M CA 1.309 56.376 55.300 -0.388 0.000 1.114 252 M CB 0.020 32.337 32.600 -0.471 0.000 1.361 252 M HN 0.028 nan 8.290 nan 0.000 0.408 253 Q N 0.018 119.445 119.800 -0.622 0.000 2.046 253 Q HA -0.138 4.204 4.340 0.004 0.000 0.200 253 Q C 2.121 177.818 176.000 -0.504 0.000 0.975 253 Q CA 1.313 56.770 55.803 -0.577 0.000 0.836 253 Q CB -0.933 27.463 28.738 -0.571 0.000 0.896 253 Q HN 0.433 nan 8.270 nan 0.000 0.428 254 L N 1.752 122.586 121.223 -0.649 0.000 2.012 254 L HA -0.180 4.163 4.340 0.004 0.000 0.210 254 L C 1.847 178.437 176.870 -0.466 0.000 1.073 254 L CA 1.745 56.193 54.840 -0.653 0.000 0.748 254 L CB -0.853 40.674 42.059 -0.887 0.000 0.891 254 L HN 0.137 nan 8.230 nan 0.000 0.431 255 N N -0.053 118.410 118.700 -0.396 0.000 2.036 255 N HA -0.199 4.543 4.740 0.004 0.000 0.195 255 N C 1.697 177.059 175.510 -0.247 0.000 1.037 255 N CA 1.981 54.861 53.050 -0.284 0.000 0.855 255 N CB -0.289 38.055 38.487 -0.238 0.000 1.033 255 N HN 0.582 nan 8.380 nan 0.000 0.423 256 A N 0.653 123.316 122.820 -0.262 0.000 1.935 256 A HA 0.070 4.392 4.320 0.004 0.000 0.214 256 A C 1.980 179.460 177.584 -0.173 0.000 1.178 256 A CA 0.501 52.416 52.037 -0.203 0.000 0.640 256 A CB -0.079 18.787 19.000 -0.223 0.000 0.825 256 A HN 0.181 nan 8.150 nan 0.000 0.447 257 R N -0.345 120.023 120.500 -0.220 0.000 2.328 257 R HA 0.095 4.438 4.340 0.004 0.000 0.200 257 R C 0.256 176.486 176.300 -0.117 0.000 0.983 257 R CA 0.354 56.359 56.100 -0.159 0.000 1.062 257 R CB 0.038 30.228 30.300 -0.183 0.000 0.956 257 R HN 0.339 nan 8.270 nan 0.000 0.479 258 V N -0.247 119.571 119.914 -0.160 0.000 3.319 258 V HA 0.065 4.187 4.120 0.004 0.000 0.317 258 V C 0.749 176.773 176.094 -0.118 0.000 1.411 258 V CA 0.594 62.818 62.300 -0.127 0.000 1.112 258 V CB 1.007 32.678 31.823 -0.253 0.000 1.031 258 V HN 0.182 nan 8.190 nan 0.000 0.448 259 S N -0.013 115.676 115.700 -0.018 0.000 2.663 259 S HA 0.159 4.632 4.470 0.004 0.000 0.247 259 S C 0.686 175.433 174.600 0.245 0.000 1.074 259 S CA -0.355 57.848 58.200 0.005 0.000 0.955 259 S CB 0.334 63.500 63.200 -0.057 0.000 0.901 259 S HN 0.701 nan 8.310 nan 0.000 0.505 260 N N 2.144 120.941 118.700 0.162 0.000 2.456 260 N HA 0.307 5.049 4.740 0.004 0.000 0.296 260 N C -2.874 172.650 175.510 0.022 0.000 1.102 260 N CA -1.405 51.703 53.050 0.096 0.000 0.924 260 N CB 1.622 40.133 38.487 0.040 0.000 1.186 260 N HN -0.185 nan 8.380 nan 0.000 0.492 261 P HA 0.014 nan 4.420 nan 0.000 0.225 261 P C 0.754 177.994 177.300 -0.100 0.000 1.156 261 P CA 0.927 63.952 63.100 -0.125 0.000 0.787 261 P CB 0.436 32.088 31.700 -0.079 0.000 0.802 262 E N -0.306 119.859 120.200 -0.058 0.000 2.158 262 E HA -0.008 4.344 4.350 0.004 0.000 0.191 262 E C 0.810 177.352 176.600 -0.096 0.000 0.982 262 E CA 0.772 57.129 56.400 -0.072 0.000 0.823 262 E CB -0.195 29.491 29.700 -0.024 0.000 0.766 262 E HN 0.497 nan 8.360 nan 0.000 0.468 263 Q N -0.138 119.624 119.800 -0.064 0.000 2.215 263 Q HA 0.579 4.922 4.340 0.004 0.000 0.256 263 Q C -0.401 175.565 176.000 -0.057 0.000 0.972 263 Q CA -0.746 55.021 55.803 -0.060 0.000 0.889 263 Q CB 1.721 30.444 28.738 -0.026 0.000 1.281 263 Q HN 0.043 nan 8.270 nan 0.000 0.456 264 A N 1.370 124.148 122.820 -0.069 0.000 2.603 264 A HA -0.041 4.281 4.320 0.004 0.000 0.235 264 A C 0.748 178.338 177.584 0.011 0.000 1.035 264 A CA 0.360 52.351 52.037 -0.076 0.000 0.755 264 A CB 0.058 18.993 19.000 -0.108 0.000 0.954 264 A HN 0.853 nan 8.150 nan 0.000 0.511 265 S N 1.673 117.367 115.700 -0.010 0.000 2.329 265 S HA -0.024 4.448 4.470 0.004 0.000 0.215 265 S C 1.377 176.022 174.600 0.075 0.000 1.031 265 S CA 0.974 59.229 58.200 0.091 0.000 0.985 265 S CB -0.587 62.645 63.200 0.054 0.000 0.917 265 S HN 1.211 nan 8.310 nan 0.000 0.441 266 S N 0.387 116.011 115.700 -0.125 0.000 2.681 266 S HA 0.783 5.256 4.470 0.004 0.000 0.270 266 S C 0.299 174.405 174.600 -0.824 0.000 1.209 266 S CA -0.082 57.870 58.200 -0.415 0.000 0.988 266 S CB 1.329 64.362 63.200 -0.278 0.000 1.006 266 S HN 0.783 nan 8.310 nan 0.000 0.558 267 G N -0.618 107.388 108.800 -1.323 0.000 2.399 267 G HA2 0.399 4.362 3.960 0.004 0.000 0.256 267 G HA3 0.399 4.362 3.960 0.004 0.000 0.256 267 G C -2.310 172.053 174.900 -0.895 0.000 1.236 267 G CA -0.834 43.685 45.100 -0.967 0.000 0.914 267 G HN 0.675 nan 8.290 nan 0.000 0.482 268 Y N -0.927 119.197 120.300 -0.292 0.000 2.512 268 Y HA 0.682 5.234 4.550 0.004 0.000 0.348 268 Y C -0.217 175.834 175.900 0.252 0.000 0.990 268 Y CA -0.750 57.341 58.100 -0.015 0.000 1.033 268 Y CB 2.419 40.829 38.460 -0.084 0.000 1.259 268 Y HN 0.594 nan 8.280 nan 0.000 0.461 269 L N 4.568 126.015 121.223 0.374 0.000 2.295 269 L HA 0.643 4.985 4.340 0.004 0.000 0.285 269 L C -1.600 175.400 176.870 0.217 0.000 1.035 269 L CA -0.530 54.486 54.840 0.294 0.000 0.806 269 L CB 1.104 43.312 42.059 0.249 0.000 1.214 269 L HN 0.676 nan 8.230 nan 0.000 0.426 270 L N 5.828 127.143 121.223 0.154 0.000 2.322 270 L HA 0.618 4.960 4.340 0.004 0.000 0.281 270 L C -1.440 175.466 176.870 0.060 0.000 1.014 270 L CA -0.436 54.459 54.840 0.092 0.000 0.815 270 L CB 1.215 43.297 42.059 0.038 0.000 1.247 270 L HN 0.658 nan 8.230 nan 0.000 0.421 271 L N 5.881 127.139 121.223 0.058 0.000 2.346 271 L HA 0.601 4.944 4.340 0.004 0.000 0.274 271 L C -0.886 176.019 176.870 0.059 0.000 1.007 271 L CA -0.703 54.158 54.840 0.036 0.000 0.818 271 L CB 2.059 44.134 42.059 0.027 0.000 1.284 271 L HN 0.578 nan 8.230 nan 0.000 0.424 272 L N 3.044 124.316 121.223 0.082 0.000 2.409 272 L HA 0.613 4.955 4.340 0.004 0.000 0.272 272 L C -1.093 175.867 176.870 0.150 0.000 0.980 272 L CA -0.558 54.344 54.840 0.104 0.000 0.826 272 L CB 2.155 44.265 42.059 0.086 0.000 1.268 272 L HN 0.679 nan 8.230 nan 0.000 0.407 273 R N 4.154 124.720 120.500 0.110 0.000 2.451 273 R HA 0.516 4.858 4.340 0.004 0.000 0.307 273 R C -1.376 174.982 176.300 0.097 0.000 0.965 273 R CA -0.516 55.646 56.100 0.103 0.000 0.865 273 R CB 1.788 32.122 30.300 0.056 0.000 1.174 273 R HN 0.521 nan 8.270 nan 0.000 0.455 274 V N 4.825 124.817 119.914 0.130 0.000 2.617 274 V HA -0.027 4.096 4.120 0.004 0.000 0.304 274 V C 0.428 176.559 176.094 0.061 0.000 1.040 274 V CA 0.425 62.785 62.300 0.100 0.000 1.149 274 V CB 0.540 32.441 31.823 0.130 0.000 0.914 274 V HN 0.715 nan 8.190 nan 0.000 0.487 275 K N 3.482 123.909 120.400 0.044 0.000 2.322 275 K HA 0.170 4.493 4.320 0.004 0.000 0.283 275 K C 0.474 177.089 176.600 0.026 0.000 1.042 275 K CA -0.011 56.292 56.287 0.027 0.000 0.958 275 K CB 0.119 32.626 32.500 0.012 0.000 0.984 275 K HN 0.799 nan 8.250 nan 0.000 0.473 276 D N 2.583 122.995 120.400 0.020 0.000 2.699 276 D HA -0.222 4.421 4.640 0.004 0.000 0.239 276 D C 0.485 176.799 176.300 0.023 0.000 1.136 276 D CA 0.266 54.276 54.000 0.017 0.000 0.668 276 D CB -0.759 40.049 40.800 0.014 0.000 1.060 276 D HN 0.601 nan 8.370 nan 0.000 0.429 277 L N -0.226 121.012 121.223 0.025 0.000 2.043 277 L HA -0.237 4.106 4.340 0.004 0.000 0.212 277 L C 2.320 179.202 176.870 0.019 0.000 1.075 277 L CA 2.164 57.020 54.840 0.027 0.000 0.752 277 L CB -0.619 41.454 42.059 0.024 0.000 0.891 277 L HN 0.443 nan 8.230 nan 0.000 0.432 278 A N -0.517 122.311 122.820 0.013 0.000 1.930 278 A HA -0.110 4.212 4.320 0.004 0.000 0.217 278 A C 2.272 179.863 177.584 0.011 0.000 1.175 278 A CA 1.497 53.539 52.037 0.010 0.000 0.627 278 A CB -1.047 17.957 19.000 0.006 0.000 0.815 278 A HN 0.515 nan 8.150 nan 0.000 0.443 279 G N -0.494 108.314 108.800 0.013 0.000 2.408 279 G HA2 -0.032 3.930 3.960 0.004 0.000 0.217 279 G HA3 -0.032 3.930 3.960 0.004 0.000 0.217 279 G C 1.367 176.278 174.900 0.019 0.000 1.150 279 G CA 0.993 46.102 45.100 0.015 0.000 0.776 279 G HN 0.329 nan 8.290 nan 0.000 0.542 280 L N 0.893 122.130 121.223 0.024 0.000 2.017 280 L HA -0.011 4.331 4.340 0.004 0.000 0.208 280 L C 2.409 179.293 176.870 0.023 0.000 1.073 280 L CA 1.637 56.494 54.840 0.028 0.000 0.745 280 L CB -1.026 41.054 42.059 0.035 0.000 0.894 280 L HN 0.224 nan 8.230 nan 0.000 0.432 281 N N -1.352 117.359 118.700 0.019 0.000 2.166 281 N HA -0.240 4.503 4.740 0.004 0.000 0.186 281 N C 1.888 177.405 175.510 0.012 0.000 1.019 281 N CA 1.139 54.198 53.050 0.015 0.000 0.856 281 N CB 0.010 38.504 38.487 0.011 0.000 0.993 281 N HN 0.418 nan 8.380 nan 0.000 0.426 282 Q N 0.215 120.022 119.800 0.012 0.000 2.049 282 Q HA -0.073 4.270 4.340 0.004 0.000 0.198 282 Q C 1.806 177.813 176.000 0.011 0.000 0.971 282 Q CA 1.142 56.951 55.803 0.010 0.000 0.833 282 Q CB 0.117 28.860 28.738 0.009 0.000 0.896 282 Q HN 0.339 nan 8.270 nan 0.000 0.434 283 R N -0.450 120.059 120.500 0.014 0.000 2.119 283 R HA 0.046 4.389 4.340 0.004 0.000 0.222 283 R C 1.994 178.303 176.300 0.015 0.000 1.088 283 R CA 0.797 56.906 56.100 0.016 0.000 0.984 283 R CB 0.194 30.507 30.300 0.021 0.000 0.884 283 R HN 0.301 nan 8.270 nan 0.000 0.447 284 L N -0.943 120.290 121.223 0.016 0.000 2.672 284 L HA 0.301 4.643 4.340 0.004 0.000 0.236 284 L C 0.574 177.451 176.870 0.012 0.000 1.092 284 L CA 0.029 54.878 54.840 0.015 0.000 0.887 284 L CB 0.626 42.697 42.059 0.020 0.000 1.168 284 L HN 0.311 nan 8.230 nan 0.000 0.502 285 G N -0.456 108.351 108.800 0.011 0.000 2.690 285 G HA2 -0.151 3.811 3.960 0.004 0.000 0.686 285 G HA3 -0.151 3.811 3.960 0.004 0.000 0.686 285 G C 0.587 175.493 174.900 0.010 0.000 1.277 285 G CA -0.447 44.658 45.100 0.009 0.000 0.799 285 G HN 0.195 nan 8.290 nan 0.000 0.613 286 G N -0.715 108.090 108.800 0.008 0.000 2.422 286 G HA2 -0.091 3.872 3.960 0.004 0.000 0.218 286 G HA3 -0.091 3.872 3.960 0.004 0.000 0.218 286 G C 1.470 176.376 174.900 0.010 0.000 1.146 286 G CA 1.807 46.912 45.100 0.008 0.000 0.769 286 G HN 0.859 nan 8.290 nan 0.000 0.547 287 Q N 0.329 120.134 119.800 0.008 0.000 2.016 287 Q HA -0.090 4.252 4.340 0.004 0.000 0.200 287 Q C 2.660 178.667 176.000 0.011 0.000 0.978 287 Q CA 1.366 57.174 55.803 0.009 0.000 0.833 287 Q CB -0.205 28.537 28.738 0.006 0.000 0.895 287 Q HN 0.359 nan 8.270 nan 0.000 0.427 288 R N -0.282 120.225 120.500 0.011 0.000 2.152 288 R HA -0.065 4.278 4.340 0.004 0.000 0.232 288 R C 2.066 178.378 176.300 0.019 0.000 1.117 288 R CA 1.936 58.044 56.100 0.013 0.000 0.981 288 R CB -0.363 29.944 30.300 0.011 0.000 0.870 288 R HN 0.246 nan 8.270 nan 0.000 0.451 289 T N 0.198 114.765 114.554 0.021 0.000 2.896 289 T HA -0.034 4.319 4.350 0.004 0.000 0.263 289 T C 0.910 175.631 174.700 0.035 0.000 1.050 289 T CA 1.224 63.341 62.100 0.029 0.000 1.140 289 T CB -0.176 68.708 68.868 0.026 0.000 0.877 289 T HN 0.228 nan 8.240 nan 0.000 0.457 290 D N 1.385 121.801 120.400 0.028 0.000 2.178 290 D HA -0.062 4.580 4.640 0.004 0.000 0.201 290 D C 2.166 178.488 176.300 0.036 0.000 0.980 290 D CA 0.927 54.946 54.000 0.031 0.000 0.842 290 D CB -0.118 40.694 40.800 0.020 0.000 0.948 290 D HN 0.532 nan 8.370 nan 0.000 0.472 291 E N -0.137 120.080 120.200 0.028 0.000 2.107 291 E HA -0.116 4.237 4.350 0.004 0.000 0.191 291 E C 2.045 178.663 176.600 0.029 0.000 0.982 291 E CA 0.198 56.612 56.400 0.024 0.000 0.809 291 E CB -0.018 29.691 29.700 0.015 0.000 0.756 291 E HN 0.151 nan 8.360 nan 0.000 0.459 292 L N 1.044 122.287 121.223 0.035 0.000 2.046 292 L HA -0.142 4.201 4.340 0.004 0.000 0.208 292 L C 1.970 178.874 176.870 0.056 0.000 1.077 292 L CA 1.499 56.362 54.840 0.038 0.000 0.747 292 L CB -0.251 41.834 42.059 0.044 0.000 0.896 292 L HN 0.086 nan 8.230 nan 0.000 0.432 293 L N -0.586 120.691 121.223 0.091 0.000 2.046 293 L HA -0.217 4.126 4.340 0.004 0.000 0.208 293 L C 2.604 179.573 176.870 0.165 0.000 1.077 293 L CA 1.570 56.516 54.840 0.178 0.000 0.747 293 L CB -0.601 41.563 42.059 0.176 0.000 0.896 293 L HN 0.274 nan 8.230 nan 0.000 0.432 294 K N 0.020 120.477 120.400 0.094 0.000 2.057 294 K HA -0.089 4.234 4.320 0.004 0.000 0.206 294 K C 2.261 178.872 176.600 0.019 0.000 1.050 294 K CA 1.233 57.559 56.287 0.065 0.000 0.935 294 K CB -0.253 32.273 32.500 0.042 0.000 0.715 294 K HN 0.255 nan 8.250 nan 0.000 0.439 295 A N 1.209 124.032 122.820 0.006 0.000 1.933 295 A HA -0.118 4.204 4.320 0.004 0.000 0.218 295 A C 2.389 179.932 177.584 -0.067 0.000 1.175 295 A CA 1.335 53.359 52.037 -0.022 0.000 0.628 295 A CB -0.656 18.337 19.000 -0.011 0.000 0.814 295 A HN 0.061 nan 8.150 nan 0.000 0.444 296 V N -0.071 119.783 119.914 -0.099 0.000 2.295 296 V HA -0.192 3.931 4.120 0.004 0.000 0.246 296 V C 2.840 178.697 176.094 -0.394 0.000 1.049 296 V CA 2.004 64.156 62.300 -0.247 0.000 1.024 296 V CB -1.467 30.169 31.823 -0.311 0.000 0.648 296 V HN 0.609 nan 8.190 nan 0.000 0.447 297 G N -0.727 107.873 108.800 -0.333 0.000 2.442 297 G HA2 -0.315 3.647 3.960 0.004 0.000 0.219 297 G HA3 -0.315 3.647 3.960 0.004 0.000 0.219 297 G C 1.545 176.375 174.900 -0.117 0.000 1.141 297 G CA 1.034 46.002 45.100 -0.220 0.000 0.763 297 G HN 0.605 nan 8.290 nan 0.000 0.554 298 E N -0.353 119.799 120.200 -0.079 0.000 2.107 298 E HA -0.135 4.218 4.350 0.004 0.000 0.191 298 E C 2.477 179.039 176.600 -0.064 0.000 0.982 298 E CA 0.746 57.116 56.400 -0.051 0.000 0.809 298 E CB -0.054 29.628 29.700 -0.031 0.000 0.756 298 E HN 0.312 nan 8.360 nan 0.000 0.459 299 Q N 0.396 120.142 119.800 -0.090 0.000 2.079 299 Q HA -0.144 4.199 4.340 0.004 0.000 0.200 299 Q C 2.321 178.267 176.000 -0.090 0.000 0.974 299 Q CA 0.740 56.494 55.803 -0.082 0.000 0.840 299 Q CB -0.418 28.267 28.738 -0.088 0.000 0.898 299 Q HN 0.308 nan 8.270 nan 0.000 0.430 300 L N 0.852 121.991 121.223 -0.141 0.000 2.017 300 L HA -0.138 4.205 4.340 0.004 0.000 0.208 300 L C 2.179 179.017 176.870 -0.055 0.000 1.073 300 L CA 1.760 56.526 54.840 -0.122 0.000 0.745 300 L CB -0.802 41.134 42.059 -0.205 0.000 0.894 300 L HN 0.024 nan 8.230 nan 0.000 0.432 301 S N -0.303 115.370 115.700 -0.045 0.000 2.359 301 S HA -0.244 4.229 4.470 0.004 0.000 0.223 301 S C 1.978 176.574 174.600 -0.006 0.000 1.039 301 S CA 1.732 59.926 58.200 -0.010 0.000 1.042 301 S CB -0.404 62.792 63.200 -0.007 0.000 0.915 301 S HN 0.457 nan 8.310 nan 0.000 0.439 302 R N 0.978 121.467 120.500 -0.018 0.000 2.083 302 R HA -0.064 4.278 4.340 0.004 0.000 0.237 302 R C 2.310 178.605 176.300 -0.008 0.000 1.137 302 R CA 1.311 57.401 56.100 -0.017 0.000 0.951 302 R CB -0.271 30.015 30.300 -0.024 0.000 0.851 302 R HN 0.345 nan 8.270 nan 0.000 0.434 303 E N 0.053 120.252 120.200 -0.003 0.000 2.152 303 E HA -0.125 4.228 4.350 0.004 0.000 0.192 303 E C 1.985 178.647 176.600 0.104 0.000 0.983 303 E CA 0.883 57.299 56.400 0.027 0.000 0.818 303 E CB -0.163 29.540 29.700 0.006 0.000 0.758 303 E HN 0.372 nan 8.360 nan 0.000 0.467 304 C N 0.678 120.031 119.300 0.088 0.000 2.514 304 C HA 0.179 4.642 4.460 0.004 0.000 0.271 304 C C 2.676 177.749 174.990 0.138 0.000 1.399 304 C CA 0.226 59.339 59.018 0.158 0.000 1.765 304 C CB -0.849 26.941 27.740 0.085 0.000 1.893 304 C HN 0.420 nan 8.230 nan 0.000 0.531 305 A N 1.469 124.318 122.820 0.048 0.000 2.024 305 A HA -0.200 4.122 4.320 0.004 0.000 0.220 305 A C 2.097 179.648 177.584 -0.055 0.000 1.164 305 A CA 1.402 53.441 52.037 0.004 0.000 0.643 305 A CB -0.402 18.589 19.000 -0.015 0.000 0.806 305 A HN 0.724 nan 8.150 nan 0.000 0.451 306 K N -1.560 118.759 120.400 -0.136 0.000 2.360 306 K HA -0.108 4.214 4.320 0.004 0.000 0.201 306 K C -0.626 175.642 176.600 -0.554 0.000 1.046 306 K CA 0.753 56.805 56.287 -0.391 0.000 0.945 306 K CB -0.186 31.935 32.500 -0.632 0.000 0.750 306 K HN 0.641 nan 8.250 nan 0.000 0.464 307 Y N 0.202 120.469 120.300 -0.055 0.000 2.919 307 Y HA 0.225 4.777 4.550 0.004 0.000 0.341 307 Y C -2.000 173.872 175.900 -0.048 0.000 1.045 307 Y CA -2.722 55.340 58.100 -0.064 0.000 1.218 307 Y CB 1.194 39.611 38.460 -0.070 0.000 1.137 307 Y HN -0.063 nan 8.280 nan 0.000 0.577 308 P HA -0.183 nan 4.420 nan 0.000 0.221 308 P C 0.675 177.992 177.300 0.030 0.000 1.145 308 P CA 1.429 64.537 63.100 0.015 0.000 0.795 308 P CB 0.343 32.032 31.700 -0.017 0.000 0.775 309 E N -1.079 119.141 120.200 0.032 0.000 2.333 309 E HA -0.133 4.220 4.350 0.004 0.000 0.198 309 E C 1.598 178.230 176.600 0.054 0.000 1.007 309 E CA 1.523 57.939 56.400 0.025 0.000 0.845 309 E CB -1.618 28.082 29.700 -0.001 0.000 0.766 309 E HN 0.371 nan 8.360 nan 0.000 0.507 310 T N -2.007 112.593 114.554 0.077 0.000 3.148 310 T HA -0.036 4.316 4.350 0.004 0.000 0.253 310 T C 0.874 175.624 174.700 0.083 0.000 1.134 310 T CA -0.338 61.814 62.100 0.087 0.000 1.051 310 T CB -0.056 68.868 68.868 0.094 0.000 0.959 310 T HN -0.093 nan 8.240 nan 0.000 0.525 311 Q N 2.165 122.005 119.800 0.068 0.000 2.320 311 Q HA -0.019 4.324 4.340 0.004 0.000 0.311 311 Q C 0.219 176.268 176.000 0.082 0.000 1.083 311 Q CA 0.560 56.400 55.803 0.062 0.000 1.001 311 Q CB 0.070 28.837 28.738 0.048 0.000 1.074 311 Q HN 0.523 nan 8.270 nan 0.000 0.379 312 N N 1.577 120.323 118.700 0.078 0.000 2.936 312 N HA -0.225 4.518 4.740 0.004 0.000 0.236 312 N C 0.134 175.761 175.510 0.195 0.000 0.930 312 N CA 1.121 54.230 53.050 0.099 0.000 0.966 312 N CB -1.058 37.506 38.487 0.127 0.000 1.090 312 N HN 0.543 nan 8.380 nan 0.000 0.592 313 L N -0.227 121.099 121.223 0.171 0.000 2.857 313 L HA 0.284 4.626 4.340 0.004 0.000 0.249 313 L C 0.051 177.040 176.870 0.199 0.000 1.172 313 L CA -0.072 54.901 54.840 0.221 0.000 0.980 313 L CB 0.662 42.822 42.059 0.167 0.000 1.299 313 L HN -0.142 nan 8.230 nan 0.000 0.535 314 V N 0.824 120.822 119.914 0.140 0.000 2.408 314 V HA 0.311 4.434 4.120 0.004 0.000 0.267 314 V C 0.554 176.722 176.094 0.123 0.000 1.047 314 V CA -0.044 62.325 62.300 0.116 0.000 0.937 314 V CB 0.818 32.689 31.823 0.079 0.000 0.999 314 V HN 0.411 nan 8.190 nan 0.000 0.472 315 T N 3.105 117.731 114.554 0.120 0.000 2.896 315 T HA 0.616 4.968 4.350 0.004 0.000 0.297 315 T C -0.738 173.991 174.700 0.048 0.000 1.108 315 T CA -1.000 61.150 62.100 0.083 0.000 1.004 315 T CB 2.197 71.110 68.868 0.075 0.000 1.159 315 T HN 0.598 nan 8.240 nan 0.000 0.499 316 R N 2.810 123.268 120.500 -0.070 0.000 2.310 316 R HA 0.444 4.787 4.340 0.004 0.000 0.324 316 R C 0.547 176.669 176.300 -0.297 0.000 0.955 316 R CA -0.895 54.977 56.100 -0.380 0.000 0.830 316 R CB 0.646 30.670 30.300 -0.460 0.000 1.154 316 R HN 0.677 nan 8.270 nan 0.000 0.458 317 I N 2.509 122.876 120.570 -0.338 0.000 2.270 317 I HA 0.066 4.239 4.170 0.004 0.000 0.239 317 I C 0.620 176.630 176.117 -0.177 0.000 1.080 317 I CA 1.058 62.225 61.300 -0.222 0.000 1.383 317 I CB -0.344 37.516 38.000 -0.233 0.000 1.097 317 I HN 0.580 nan 8.210 nan 0.000 0.420 318 R N -1.321 119.046 120.500 -0.221 0.000 2.668 318 R HA 0.431 4.774 4.340 0.004 0.000 0.272 318 R C 0.705 176.888 176.300 -0.195 0.000 1.019 318 R CA 0.094 56.099 56.100 -0.160 0.000 0.894 318 R CB 1.996 32.233 30.300 -0.106 0.000 1.228 318 R HN 0.242 nan 8.270 nan 0.000 0.460 319 G N 1.351 110.067 108.800 -0.140 0.000 2.928 319 G HA2 -0.414 3.549 3.960 0.004 0.000 0.329 319 G HA3 -0.414 3.549 3.960 0.004 0.000 0.329 319 G C 0.733 175.546 174.900 -0.145 0.000 1.006 319 G CA 1.097 46.129 45.100 -0.113 0.000 0.883 319 G HN 0.743 nan 8.290 nan 0.000 0.946 320 G N 0.303 109.050 108.800 -0.089 0.000 3.707 320 G HA2 0.499 4.461 3.960 0.004 0.000 0.286 320 G HA3 0.499 4.461 3.960 0.004 0.000 0.286 320 G C 0.077 174.973 174.900 -0.007 0.000 1.112 320 G CA 0.787 45.884 45.100 -0.006 0.000 0.861 320 G HN 0.683 nan 8.290 nan 0.000 0.534 321 E N 0.375 120.442 120.200 -0.223 0.000 2.199 321 E HA 0.604 4.956 4.350 0.004 0.000 0.265 321 E C -1.193 175.185 176.600 -0.371 0.000 0.882 321 E CA -0.737 55.577 56.400 -0.143 0.000 0.759 321 E CB 1.288 30.925 29.700 -0.105 0.000 1.148 321 E HN 0.069 nan 8.360 nan 0.000 0.412 322 F N 1.884 121.780 119.950 -0.089 0.000 2.556 322 F HA 0.820 5.350 4.527 0.004 0.000 0.327 322 F C 0.150 175.842 175.800 -0.180 0.000 1.059 322 F CA -0.817 57.111 58.000 -0.119 0.000 0.953 322 F CB 2.231 41.187 39.000 -0.073 0.000 1.227 322 F HN 0.482 nan 8.300 nan 0.000 0.478 323 A N 0.896 123.670 122.820 -0.076 0.000 2.549 323 A HA 0.853 5.175 4.320 0.004 0.000 0.297 323 A C -1.937 175.588 177.584 -0.100 0.000 1.061 323 A CA -0.697 51.197 52.037 -0.239 0.000 0.690 323 A CB 1.629 20.134 19.000 -0.825 0.000 1.287 323 A HN 0.513 nan 8.150 nan 0.000 0.402 324 V N 2.318 122.244 119.914 0.020 0.000 2.760 324 V HA 0.465 4.588 4.120 0.004 0.000 0.309 324 V C -0.546 175.669 176.094 0.202 0.000 1.077 324 V CA -0.545 61.825 62.300 0.117 0.000 0.910 324 V CB 1.838 33.705 31.823 0.075 0.000 1.008 324 V HN 0.842 nan 8.190 nan 0.000 0.424 325 L N 3.626 124.999 121.223 0.250 0.000 2.289 325 L HA 0.792 5.135 4.340 0.004 0.000 0.285 325 L C 0.203 177.186 176.870 0.189 0.000 1.049 325 L CA -0.425 54.553 54.840 0.231 0.000 0.804 325 L CB 1.730 43.870 42.059 0.135 0.000 1.195 325 L HN 0.861 nan 8.230 nan 0.000 0.428 326 A N 6.419 129.380 122.820 0.235 0.000 2.842 326 A HA 0.552 4.874 4.320 0.004 0.000 0.339 326 A C -2.508 175.150 177.584 0.123 0.000 1.177 326 A CA -1.348 50.766 52.037 0.128 0.000 0.797 326 A CB 0.272 19.286 19.000 0.023 0.000 1.094 326 A HN 0.417 nan 8.150 nan 0.000 0.474 327 P HA 0.234 nan 4.420 nan 0.000 0.262 327 P C 1.290 178.542 177.300 -0.081 0.000 1.182 327 P CA 2.208 65.368 63.100 0.100 0.000 0.761 327 P CB 0.846 32.599 31.700 0.088 0.000 0.795 328 G N 2.833 111.517 108.800 -0.194 0.000 2.267 328 G HA2 -0.359 3.604 3.960 0.004 0.000 0.257 328 G HA3 -0.359 3.604 3.960 0.004 0.000 0.257 328 G C 0.366 175.073 174.900 -0.321 0.000 0.998 328 G CA 0.217 45.141 45.100 -0.294 0.000 0.620 328 G HN 0.624 nan 8.290 nan 0.000 0.529 329 M N 3.068 122.544 119.600 -0.208 0.000 2.240 329 M HA 0.378 4.861 4.480 0.004 0.000 0.346 329 M C 1.350 177.571 176.300 -0.132 0.000 1.236 329 M CA 1.223 56.413 55.300 -0.184 0.000 0.986 329 M CB 0.350 32.865 32.600 -0.142 0.000 1.786 329 M HN 0.637 nan 8.290 nan 0.000 0.457 330 T N 1.909 116.340 114.554 -0.206 0.000 2.847 330 T HA 0.275 4.627 4.350 0.004 0.000 0.279 330 T C 0.882 175.470 174.700 -0.188 0.000 0.984 330 T CA -0.650 61.384 62.100 -0.109 0.000 0.988 330 T CB 1.110 69.911 68.868 -0.112 0.000 1.040 330 T HN 0.915 nan 8.240 nan 0.000 0.528 331 R N 0.175 120.641 120.500 -0.057 0.000 2.096 331 R HA -0.100 4.242 4.340 0.004 0.000 0.235 331 R C 2.045 178.194 176.300 -0.252 0.000 1.127 331 R CA 1.350 57.328 56.100 -0.203 0.000 0.968 331 R CB -0.210 30.130 30.300 0.067 0.000 0.861 331 R HN 0.749 nan 8.270 nan 0.000 0.440 332 E N 0.612 120.730 120.200 -0.137 0.000 2.106 332 E HA -0.183 4.170 4.350 0.004 0.000 0.192 332 E C 1.806 178.299 176.600 -0.178 0.000 0.984 332 E CA 1.270 57.598 56.400 -0.121 0.000 0.806 332 E CB 0.030 29.695 29.700 -0.059 0.000 0.750 332 E HN 0.556 nan 8.360 nan 0.000 0.458 333 E N 0.669 120.745 120.200 -0.207 0.000 2.106 333 E HA -0.112 4.240 4.350 0.004 0.000 0.192 333 E C 2.022 178.371 176.600 -0.418 0.000 0.984 333 E CA 0.834 57.101 56.400 -0.222 0.000 0.806 333 E CB -0.047 29.544 29.700 -0.182 0.000 0.750 333 E HN 0.160 nan 8.360 nan 0.000 0.458 334 A N 1.028 123.507 122.820 -0.570 0.000 1.930 334 A HA -0.124 4.198 4.320 0.004 0.000 0.217 334 A C 2.144 179.431 177.584 -0.495 0.000 1.175 334 A CA 0.910 52.547 52.037 -0.666 0.000 0.627 334 A CB -0.478 17.806 19.000 -1.192 0.000 0.815 334 A HN 0.119 nan 8.150 nan 0.000 0.443 335 L N -1.177 119.795 121.223 -0.419 0.000 2.093 335 L HA -0.192 4.151 4.340 0.004 0.000 0.208 335 L C 2.785 179.390 176.870 -0.440 0.000 1.085 335 L CA 1.549 56.136 54.840 -0.422 0.000 0.755 335 L CB -0.434 41.468 42.059 -0.260 0.000 0.904 335 L HN 0.463 nan 8.230 nan 0.000 0.435 336 Q N 0.523 120.145 119.800 -0.296 0.000 2.084 336 Q HA -0.230 4.112 4.340 0.004 0.000 0.202 336 Q C 2.073 177.947 176.000 -0.210 0.000 0.978 336 Q CA 1.702 57.384 55.803 -0.202 0.000 0.844 336 Q CB -0.318 28.378 28.738 -0.069 0.000 0.898 336 Q HN 0.356 nan 8.270 nan 0.000 0.426 337 L N 0.130 121.198 121.223 -0.260 0.000 2.046 337 L HA -0.006 4.337 4.340 0.004 0.000 0.208 337 L C 2.069 178.772 176.870 -0.279 0.000 1.077 337 L CA 2.268 56.964 54.840 -0.241 0.000 0.747 337 L CB -1.193 40.602 42.059 -0.441 0.000 0.896 337 L HN 0.244 nan 8.230 nan 0.000 0.432 338 A N -0.864 121.709 122.820 -0.412 0.000 1.883 338 A HA -0.273 4.050 4.320 0.004 0.000 0.217 338 A C 2.196 179.423 177.584 -0.595 0.000 1.186 338 A CA 2.030 53.768 52.037 -0.498 0.000 0.624 338 A CB -0.644 17.930 19.000 -0.711 0.000 0.822 338 A HN 0.679 nan 8.150 nan 0.000 0.444 339 Q N -0.579 118.792 119.800 -0.716 0.000 2.123 339 Q HA -0.069 4.273 4.340 0.004 0.000 0.199 339 Q C 2.413 178.281 176.000 -0.220 0.000 0.966 339 Q CA 1.548 57.049 55.803 -0.503 0.000 0.845 339 Q CB -0.151 28.339 28.738 -0.414 0.000 0.907 339 Q HN 0.623 nan 8.270 nan 0.000 0.439 340 S N 1.039 116.633 115.700 -0.177 0.000 2.387 340 S HA -0.097 4.375 4.470 0.004 0.000 0.226 340 S C 1.807 176.363 174.600 -0.072 0.000 1.026 340 S CA 0.646 58.793 58.200 -0.088 0.000 0.972 340 S CB -0.167 63.004 63.200 -0.049 0.000 0.814 340 S HN 0.225 nan 8.310 nan 0.000 0.477 341 L N 2.350 123.517 121.223 -0.094 0.000 2.046 341 L HA -0.112 4.230 4.340 0.004 0.000 0.208 341 L C 1.854 178.694 176.870 -0.050 0.000 1.077 341 L CA 1.912 56.709 54.840 -0.072 0.000 0.747 341 L CB -0.782 41.226 42.059 -0.085 0.000 0.896 341 L HN 0.139 nan 8.230 nan 0.000 0.432 342 D N -1.436 118.934 120.400 -0.050 0.000 2.084 342 D HA -0.215 4.428 4.640 0.004 0.000 0.194 342 D C 2.348 178.663 176.300 0.025 0.000 0.990 342 D CA 1.490 55.502 54.000 0.021 0.000 0.826 342 D CB -0.107 40.753 40.800 0.099 0.000 0.971 342 D HN 0.391 nan 8.370 nan 0.000 0.453 343 S N -0.905 114.800 115.700 0.009 0.000 2.370 343 S HA -0.168 4.305 4.470 0.004 0.000 0.226 343 S C 2.080 176.685 174.600 0.008 0.000 1.033 343 S CA 1.724 59.933 58.200 0.015 0.000 1.011 343 S CB -0.594 62.608 63.200 0.003 0.000 0.852 343 S HN 0.369 nan 8.310 nan 0.000 0.457 344 A N 1.501 124.316 122.820 -0.009 0.000 1.883 344 A HA -0.019 4.303 4.320 0.004 0.000 0.217 344 A C 2.218 179.798 177.584 -0.008 0.000 1.186 344 A CA 1.671 53.700 52.037 -0.013 0.000 0.624 344 A CB -0.939 18.044 19.000 -0.028 0.000 0.822 344 A HN 0.586 nan 8.150 nan 0.000 0.444 345 L N 0.644 121.861 121.223 -0.010 0.000 2.131 345 L HA -0.174 4.168 4.340 0.004 0.000 0.210 345 L C 2.913 179.800 176.870 0.028 0.000 1.092 345 L CA 1.402 56.238 54.840 -0.006 0.000 0.759 345 L CB -0.518 41.532 42.059 -0.015 0.000 0.903 345 L HN 0.633 nan 8.230 nan 0.000 0.435 346 S N -0.642 115.082 115.700 0.040 0.000 2.442 346 S HA -0.189 4.284 4.470 0.004 0.000 0.236 346 S C 2.147 176.804 174.600 0.094 0.000 1.007 346 S CA 1.125 59.370 58.200 0.074 0.000 0.965 346 S CB -0.602 62.638 63.200 0.067 0.000 0.773 346 S HN 0.568 nan 8.310 nan 0.000 0.504 347 S N 2.426 118.158 115.700 0.052 0.000 2.419 347 S HA 0.020 4.493 4.470 0.004 0.000 0.235 347 S C 1.774 176.394 174.600 0.034 0.000 1.019 347 S CA 1.046 59.268 58.200 0.036 0.000 0.982 347 S CB -0.941 62.267 63.200 0.012 0.000 0.789 347 S HN 0.605 nan 8.310 nan 0.000 0.490 348 L N -0.731 120.520 121.223 0.046 0.000 2.291 348 L HA 0.040 4.383 4.340 0.004 0.000 0.214 348 L C 2.544 179.461 176.870 0.079 0.000 1.120 348 L CA 1.287 56.152 54.840 0.042 0.000 0.799 348 L CB -0.633 41.445 42.059 0.032 0.000 0.925 348 L HN 0.351 nan 8.230 nan 0.000 0.446 349 Y N 1.103 121.402 120.300 -0.002 0.000 2.206 349 Y HA -0.085 4.467 4.550 0.004 0.000 0.292 349 Y C 2.551 178.451 175.900 0.000 0.000 1.123 349 Y CA 0.967 59.067 58.100 0.001 0.000 1.142 349 Y CB -0.265 38.197 38.460 0.004 0.000 1.006 349 Y HN 0.038 nan 8.280 nan 0.000 0.518 350 A N -0.722 122.036 122.820 -0.103 0.000 1.986 350 A HA -0.215 4.107 4.320 0.004 0.000 0.220 350 A C 2.222 179.699 177.584 -0.177 0.000 1.171 350 A CA 2.332 54.263 52.037 -0.176 0.000 0.640 350 A CB -1.368 17.613 19.000 -0.031 0.000 0.811 350 A HN 0.505 nan 8.150 nan 0.000 0.451 351 T N -1.511 112.976 114.554 -0.111 0.000 3.023 351 T HA 0.283 4.635 4.350 0.004 0.000 0.266 351 T C 1.481 176.121 174.700 -0.101 0.000 1.093 351 T CA 1.549 63.600 62.100 -0.082 0.000 1.129 351 T CB -0.199 68.644 68.868 -0.041 0.000 0.899 351 T HN 1.466 nan 8.240 nan 0.000 0.491 352 G N 0.365 109.076 108.800 -0.149 0.000 2.176 352 G HA2 -0.250 3.713 3.960 0.004 0.000 0.253 352 G HA3 -0.250 3.713 3.960 0.004 0.000 0.253 352 G C 1.111 175.982 174.900 -0.048 0.000 0.979 352 G CA 0.384 45.407 45.100 -0.128 0.000 0.641 352 G HN 0.665 nan 8.290 nan 0.000 0.530 353 A N -0.942 121.863 122.820 -0.025 0.000 1.933 353 A HA 0.393 4.716 4.320 0.004 0.000 0.218 353 A C 1.539 179.141 177.584 0.031 0.000 1.175 353 A CA 2.700 54.739 52.037 0.004 0.000 0.628 353 A CB -0.134 18.870 19.000 0.007 0.000 0.814 353 A HN 1.540 nan 8.150 nan 0.000 0.444 354 T N -1.230 113.360 114.554 0.060 0.000 2.907 354 T HA 0.441 4.794 4.350 0.004 0.000 0.292 354 T C -0.453 174.350 174.700 0.172 0.000 1.043 354 T CA 0.029 62.191 62.100 0.102 0.000 1.003 354 T CB 1.550 70.485 68.868 0.111 0.000 1.084 354 T HN 0.288 nan 8.240 nan 0.000 0.483 355 D N 1.793 122.297 120.400 0.174 0.000 2.368 355 D HA 0.174 4.817 4.640 0.004 0.000 0.218 355 D C 0.032 176.489 176.300 0.262 0.000 1.112 355 D CA -0.092 54.061 54.000 0.254 0.000 0.834 355 D CB -0.033 40.848 40.800 0.135 0.000 0.953 355 D HN 0.259 nan 8.370 nan 0.000 0.505 356 V N 1.249 121.265 119.914 0.171 0.000 2.333 356 V HA 0.523 4.645 4.120 0.004 0.000 0.274 356 V C 1.478 177.459 176.094 -0.189 0.000 1.028 356 V CA -0.331 61.967 62.300 -0.002 0.000 0.851 356 V CB 0.756 32.582 31.823 0.006 0.000 1.000 356 V HN 0.241 nan 8.190 nan 0.000 0.456 357 A N 4.573 127.055 122.820 -0.563 0.000 1.972 357 A HA -0.048 4.274 4.320 0.004 0.000 0.219 357 A C 2.234 179.583 177.584 -0.391 0.000 1.169 357 A CA 1.878 53.304 52.037 -1.018 0.000 0.635 357 A CB -0.236 18.175 19.000 -0.980 0.000 0.810 357 A HN 1.063 nan 8.150 nan 0.000 0.446 358 A N -1.481 121.209 122.820 -0.217 0.000 2.066 358 A HA 0.264 4.587 4.320 0.004 0.000 0.218 358 A C 1.743 179.302 177.584 -0.041 0.000 1.157 358 A CA 1.499 53.475 52.037 -0.101 0.000 0.670 358 A CB -0.512 18.443 19.000 -0.075 0.000 0.804 358 A HN 1.048 nan 8.150 nan 0.000 0.453 359 V N -2.902 116.994 119.914 -0.029 0.000 0.565 359 V HA -0.349 3.773 4.120 0.004 0.000 0.092 359 V C 0.875 176.983 176.094 0.023 0.000 1.978 359 V CA 2.167 64.478 62.300 0.019 0.000 3.460 359 V CB -1.881 29.964 31.823 0.036 0.000 0.751 359 V HN 2.016 nan 8.190 nan 0.000 0.781 360 A N -1.333 121.500 122.820 0.023 0.000 2.605 360 A HA 0.763 5.086 4.320 0.004 0.000 0.294 360 A C -0.660 176.949 177.584 0.042 0.000 1.062 360 A CA 0.440 52.498 52.037 0.035 0.000 0.682 360 A CB 1.817 20.835 19.000 0.031 0.000 1.278 360 A HN 0.787 nan 8.150 nan 0.000 0.410 361 S N 0.160 115.889 115.700 0.049 0.000 2.525 361 S HA 0.751 5.223 4.470 0.004 0.000 0.290 361 S C -0.488 174.158 174.600 0.078 0.000 1.152 361 S CA -0.241 57.994 58.200 0.057 0.000 1.072 361 S CB 0.709 63.933 63.200 0.040 0.000 1.027 361 S HN 0.487 nan 8.310 nan 0.000 0.500 362 I N 1.661 122.298 120.570 0.112 0.000 2.498 362 I HA 0.593 4.766 4.170 0.004 0.000 0.290 362 I C 0.344 176.549 176.117 0.146 0.000 1.032 362 I CA -0.477 60.897 61.300 0.123 0.000 1.073 362 I CB 2.168 40.254 38.000 0.144 0.000 1.251 362 I HN 0.719 nan 8.210 nan 0.000 0.426 363 G N 6.384 115.253 108.800 0.115 0.000 2.513 363 G HA2 0.774 4.736 3.960 0.004 0.000 0.317 363 G HA3 0.774 4.736 3.960 0.004 0.000 0.317 363 G C -1.302 173.675 174.900 0.129 0.000 1.277 363 G CA -0.470 44.705 45.100 0.125 0.000 0.955 363 G HN 0.401 nan 8.290 nan 0.000 0.484 364 L N 1.427 122.746 121.223 0.161 0.000 2.341 364 L HA 0.776 5.119 4.340 0.004 0.000 0.278 364 L C 0.219 177.236 176.870 0.244 0.000 1.005 364 L CA -0.771 54.188 54.840 0.199 0.000 0.818 364 L CB 2.174 44.329 42.059 0.161 0.000 1.259 364 L HN 0.665 nan 8.230 nan 0.000 0.418 365 A N 4.646 127.610 122.820 0.240 0.000 2.393 365 A HA 0.905 5.227 4.320 0.004 0.000 0.306 365 A C -2.801 174.733 177.584 -0.083 0.000 1.050 365 A CA -1.629 50.481 52.037 0.122 0.000 0.724 365 A CB 1.665 20.719 19.000 0.089 0.000 1.248 365 A HN 0.346 nan 8.150 nan 0.000 0.424 366 P HA 0.553 nan 4.420 nan 0.000 0.275 366 P C -0.942 176.192 177.300 -0.278 0.000 1.228 366 P CA 0.035 62.663 63.100 -0.786 0.000 0.786 366 P CB 0.342 31.679 31.700 -0.604 0.000 0.927 367 F N -0.204 119.550 119.950 -0.328 0.000 2.588 367 F HA 0.886 5.416 4.527 0.004 0.000 0.310 367 F C -1.202 174.516 175.800 -0.136 0.000 1.082 367 F CA -1.460 56.434 58.000 -0.176 0.000 0.929 367 F CB 1.143 40.065 39.000 -0.130 0.000 1.254 367 F HN 0.394 nan 8.300 nan 0.000 0.455 368 A N 1.379 124.267 122.820 0.113 0.000 2.387 368 A HA 0.449 4.772 4.320 0.004 0.000 0.303 368 A C -1.099 176.604 177.584 0.199 0.000 1.145 368 A CA -0.825 51.255 52.037 0.072 0.000 0.801 368 A CB 0.664 19.680 19.000 0.026 0.000 1.342 368 A HN 1.056 nan 8.150 nan 0.000 0.440 369 H N -0.171 118.950 119.070 0.086 0.000 3.034 369 H HA 0.230 4.789 4.556 0.004 0.000 0.324 369 H C 1.334 176.689 175.328 0.044 0.000 1.015 369 H CA 2.282 58.371 56.048 0.070 0.000 1.429 369 H CB 0.380 30.166 29.762 0.040 0.000 1.429 369 H HN 1.576 nan 8.280 nan 0.000 0.585 370 G N 4.377 112.866 108.800 -0.518 0.000 2.176 370 G HA2 -0.245 3.718 3.960 0.004 0.000 0.253 370 G HA3 -0.245 3.718 3.960 0.004 0.000 0.253 370 G C -0.195 174.614 174.900 -0.152 0.000 0.979 370 G CA 0.242 45.132 45.100 -0.351 0.000 0.641 370 G HN 0.673 nan 8.290 nan 0.000 0.530 371 D N 0.901 121.244 120.400 -0.095 0.000 2.350 371 D HA 0.494 5.136 4.640 0.004 0.000 0.249 371 D C 0.880 177.122 176.300 -0.096 0.000 1.119 371 D CA 0.715 54.681 54.000 -0.056 0.000 0.886 371 D CB 1.389 42.193 40.800 0.007 0.000 1.195 371 D HN 0.390 nan 8.370 nan 0.000 0.437 372 S N 2.721 118.373 115.700 -0.080 0.000 2.562 372 S HA 0.154 4.627 4.470 0.004 0.000 0.281 372 S C -1.704 172.833 174.600 -0.106 0.000 1.333 372 S CA -0.987 57.158 58.200 -0.092 0.000 1.052 372 S CB 1.269 64.429 63.200 -0.066 0.000 0.884 372 S HN 0.141 nan 8.310 nan 0.000 0.506 373 P HA -0.100 nan 4.420 nan 0.000 0.217 373 P C 1.346 178.583 177.300 -0.104 0.000 1.150 373 P CA 1.240 64.239 63.100 -0.168 0.000 0.832 373 P CB 0.019 31.598 31.700 -0.201 0.000 0.787 374 Q N -0.300 119.455 119.800 -0.075 0.000 2.061 374 Q HA -0.170 4.173 4.340 0.004 0.000 0.204 374 Q C 2.283 178.267 176.000 -0.027 0.000 0.984 374 Q CA 1.850 57.628 55.803 -0.041 0.000 0.846 374 Q CB -0.968 27.748 28.738 -0.035 0.000 0.902 374 Q HN 0.179 nan 8.270 nan 0.000 0.421 375 A N 0.567 123.368 122.820 -0.031 0.000 1.933 375 A HA -0.139 4.184 4.320 0.004 0.000 0.218 375 A C 2.389 179.970 177.584 -0.006 0.000 1.175 375 A CA 1.429 53.456 52.037 -0.016 0.000 0.628 375 A CB -0.710 18.279 19.000 -0.018 0.000 0.814 375 A HN 0.217 nan 8.150 nan 0.000 0.444 376 V N 0.018 119.920 119.914 -0.020 0.000 2.343 376 V HA -0.248 3.875 4.120 0.004 0.000 0.247 376 V C 2.528 178.639 176.094 0.027 0.000 1.051 376 V CA 1.837 64.136 62.300 -0.001 0.000 1.036 376 V CB -0.766 31.015 31.823 -0.069 0.000 0.654 376 V HN 0.566 nan 8.190 nan 0.000 0.451 377 L N -0.251 120.985 121.223 0.023 0.000 2.046 377 L HA -0.164 4.178 4.340 0.004 0.000 0.208 377 L C 2.674 179.571 176.870 0.045 0.000 1.077 377 L CA 1.617 56.494 54.840 0.061 0.000 0.747 377 L CB -0.497 41.601 42.059 0.064 0.000 0.896 377 L HN 0.343 nan 8.230 nan 0.000 0.432 378 S N 0.550 116.265 115.700 0.026 0.000 2.359 378 S HA -0.196 4.277 4.470 0.004 0.000 0.224 378 S C 1.834 176.451 174.600 0.028 0.000 1.035 378 S CA 1.852 60.065 58.200 0.021 0.000 1.018 378 S CB -0.358 62.849 63.200 0.011 0.000 0.876 378 S HN 0.501 nan 8.310 nan 0.000 0.448 379 L N -0.080 121.162 121.223 0.031 0.000 2.395 379 L HA 0.346 4.689 4.340 0.004 0.000 0.218 379 L C 2.158 179.060 176.870 0.054 0.000 1.130 379 L CA 1.048 55.910 54.840 0.038 0.000 0.826 379 L CB -1.040 41.039 42.059 0.033 0.000 0.941 379 L HN 0.240 nan 8.230 nan 0.000 0.451 380 G N 0.374 109.212 108.800 0.063 0.000 2.421 380 G HA2 -0.237 3.725 3.960 0.004 0.000 0.216 380 G HA3 -0.237 3.725 3.960 0.004 0.000 0.216 380 G C 1.173 176.108 174.900 0.058 0.000 1.171 380 G CA 1.003 46.148 45.100 0.075 0.000 0.775 380 G HN 0.395 nan 8.290 nan 0.000 0.543 381 D N 0.468 120.895 120.400 0.045 0.000 2.117 381 D HA -0.088 4.555 4.640 0.004 0.000 0.197 381 D C 2.735 179.054 176.300 0.031 0.000 0.987 381 D CA 0.955 54.975 54.000 0.033 0.000 0.829 381 D CB -0.189 40.626 40.800 0.025 0.000 0.961 381 D HN 0.427 nan 8.370 nan 0.000 0.460 382 Q N 0.567 120.386 119.800 0.032 0.000 2.124 382 Q HA -0.089 4.253 4.340 0.004 0.000 0.202 382 Q C 2.228 178.250 176.000 0.036 0.000 0.977 382 Q CA 1.447 57.267 55.803 0.029 0.000 0.850 382 Q CB -0.117 28.637 28.738 0.027 0.000 0.901 382 Q HN 0.200 nan 8.270 nan 0.000 0.429 383 A N 0.779 123.630 122.820 0.051 0.000 1.902 383 A HA -0.170 4.153 4.320 0.004 0.000 0.217 383 A C 2.036 179.656 177.584 0.059 0.000 1.181 383 A CA 1.073 53.150 52.037 0.066 0.000 0.623 383 A CB -0.588 18.469 19.000 0.096 0.000 0.818 383 A HN 0.306 nan 8.150 nan 0.000 0.443 384 L N -0.175 121.082 121.223 0.055 0.000 2.017 384 L HA -0.098 4.244 4.340 0.004 0.000 0.208 384 L C 2.775 179.663 176.870 0.029 0.000 1.073 384 L CA 2.162 57.030 54.840 0.047 0.000 0.745 384 L CB -0.930 41.154 42.059 0.042 0.000 0.894 384 L HN 0.371 nan 8.230 nan 0.000 0.432 385 A N -1.434 121.400 122.820 0.022 0.000 1.972 385 A HA -0.275 4.047 4.320 0.004 0.000 0.219 385 A C 2.288 179.873 177.584 0.003 0.000 1.169 385 A CA 1.702 53.746 52.037 0.011 0.000 0.635 385 A CB -0.603 18.403 19.000 0.010 0.000 0.810 385 A HN 0.632 nan 8.150 nan 0.000 0.446 386 Q N -0.494 119.310 119.800 0.006 0.000 2.079 386 Q HA -0.090 4.253 4.340 0.004 0.000 0.200 386 Q C 2.159 178.143 176.000 -0.027 0.000 0.974 386 Q CA 1.516 57.314 55.803 -0.008 0.000 0.840 386 Q CB -0.366 28.372 28.738 0.000 0.000 0.898 386 Q HN 0.597 nan 8.270 nan 0.000 0.430 387 A N 0.865 123.676 122.820 -0.014 0.000 1.908 387 A HA -0.259 4.064 4.320 0.004 0.000 0.218 387 A C 1.793 179.355 177.584 -0.036 0.000 1.181 387 A CA 1.804 53.821 52.037 -0.033 0.000 0.627 387 A CB -0.604 18.404 19.000 0.014 0.000 0.818 387 A HN 0.564 nan 8.150 nan 0.000 0.445 388 E N -0.796 119.394 120.200 -0.017 0.000 2.077 388 E HA -0.119 4.234 4.350 0.004 0.000 0.193 388 E C 1.867 178.450 176.600 -0.028 0.000 0.989 388 E CA 0.803 57.192 56.400 -0.018 0.000 0.800 388 E CB -0.399 29.297 29.700 -0.006 0.000 0.746 388 E HN 0.594 nan 8.360 nan 0.000 0.452 389 G N 0.723 109.506 108.800 -0.028 0.000 2.990 389 G HA2 -0.158 3.804 3.960 0.004 0.000 0.206 389 G HA3 -0.158 3.804 3.960 0.004 0.000 0.206 389 G C 0.109 174.982 174.900 -0.045 0.000 1.169 389 G CA -0.007 45.074 45.100 -0.032 0.000 0.819 389 G HN 0.148 nan 8.290 nan 0.000 0.517 390 Q N 0.191 119.956 119.800 -0.059 0.000 2.508 390 Q HA 0.376 4.718 4.340 0.004 0.000 0.247 390 Q C 1.346 177.303 176.000 -0.071 0.000 1.047 390 Q CA -0.496 55.260 55.803 -0.077 0.000 0.783 390 Q CB 1.550 30.218 28.738 -0.118 0.000 1.172 390 Q HN 0.165 nan 8.270 nan 0.000 0.515 391 G N 2.313 111.078 108.800 -0.057 0.000 2.564 391 G HA2 -0.281 3.681 3.960 0.004 0.000 0.216 391 G HA3 -0.281 3.681 3.960 0.004 0.000 0.216 391 G C 0.968 175.832 174.900 -0.060 0.000 1.124 391 G CA 1.036 46.105 45.100 -0.051 0.000 0.764 391 G HN 0.660 nan 8.290 nan 0.000 0.550 392 E N -1.566 118.589 120.200 -0.075 0.000 2.290 392 E HA 0.169 4.522 4.350 0.004 0.000 0.197 392 E C 1.183 177.722 176.600 -0.101 0.000 0.948 392 E CA -0.053 56.298 56.400 -0.081 0.000 0.895 392 E CB 0.210 29.858 29.700 -0.087 0.000 0.865 392 E HN 0.334 nan 8.360 nan 0.000 0.486 393 Q N 0.244 119.961 119.800 -0.140 0.000 2.263 393 Q HA 0.248 4.590 4.340 0.004 0.000 0.266 393 Q C -0.632 175.239 176.000 -0.215 0.000 1.002 393 Q CA -0.481 55.190 55.803 -0.220 0.000 0.790 393 Q CB 1.109 29.625 28.738 -0.370 0.000 1.272 393 Q HN 0.013 nan 8.270 nan 0.000 0.435 394 N N 2.771 121.404 118.700 -0.111 0.000 2.331 394 N HA -0.014 4.729 4.740 0.004 0.000 0.180 394 N C -0.059 175.493 175.510 0.070 0.000 1.019 394 N CA 0.896 53.950 53.050 0.007 0.000 0.881 394 N CB 0.228 38.769 38.487 0.089 0.000 0.972 394 N HN 0.590 nan 8.380 nan 0.000 0.435 395 W N 0.142 121.435 121.300 -0.013 0.000 2.719 395 W HA 0.788 5.450 4.660 0.004 0.000 0.352 395 W C -1.175 175.341 176.519 -0.005 0.000 1.085 395 W CA -1.322 56.017 57.345 -0.010 0.000 1.187 395 W CB 0.797 30.247 29.460 -0.017 0.000 1.417 395 W HN -0.223 nan 8.180 nan 0.000 0.557 396 A N 1.625 124.619 122.820 0.290 0.000 2.486 396 A HA 0.597 4.919 4.320 0.004 0.000 0.300 396 A C -1.755 176.025 177.584 0.326 0.000 1.048 396 A CA -0.522 51.618 52.037 0.172 0.000 0.696 396 A CB 1.381 20.401 19.000 0.032 0.000 1.278 396 A HN 0.823 nan 8.150 nan 0.000 0.405 397 C N 3.897 123.396 119.300 0.330 0.000 2.319 397 C HA 0.681 5.143 4.460 0.004 0.000 0.323 397 C C -0.266 174.838 174.990 0.191 0.000 1.277 397 C CA -0.657 58.521 59.018 0.266 0.000 1.517 397 C CB -0.740 27.160 27.740 0.266 0.000 2.206 397 C HN 0.798 nan 8.230 nan 0.000 0.486 398 L N 6.099 127.426 121.223 0.173 0.000 2.395 398 L HA 0.348 4.690 4.340 0.004 0.000 0.269 398 L C 0.711 177.658 176.870 0.128 0.000 1.133 398 L CA -0.006 54.908 54.840 0.123 0.000 0.812 398 L CB 0.721 42.837 42.059 0.095 0.000 1.125 398 L HN 0.760 nan 8.230 nan 0.000 0.452 408 D N -0.923 119.698 120.400 0.367 0.000 2.645 408 D HA 0.506 5.149 4.640 0.004 0.000 0.228 408 D C -1.326 175.145 176.300 0.284 0.000 1.148 408 D CA -0.729 53.443 54.000 0.287 0.000 0.860 408 D CB 2.637 43.549 40.800 0.186 0.000 1.548 408 D HN 0.278 nan 8.370 nan 0.000 0.460 409 D N 0.023 120.530 120.400 0.177 0.000 2.274 409 D HA -0.002 4.641 4.640 0.004 0.000 0.239 409 D C 0.686 177.044 176.300 0.096 0.000 1.104 409 D CA -0.245 53.833 54.000 0.129 0.000 0.840 409 D CB 0.728 41.566 40.800 0.065 0.000 1.100 409 D HN 0.605 nan 8.370 nan 0.000 0.477 410 H N 5.299 124.361 119.070 -0.014 0.000 2.319 410 H HA -0.188 4.370 4.556 0.004 0.000 0.299 410 H C 0.963 176.272 175.328 -0.030 0.000 1.092 410 H CA 1.711 57.688 56.048 -0.118 0.000 1.302 410 H CB 0.324 30.088 29.762 0.003 0.000 1.373 410 H HN 0.605 nan 8.280 nan 0.000 0.497 411 H N 0.083 119.305 119.070 0.253 0.000 2.387 411 H HA -0.021 4.538 4.556 0.004 0.000 0.299 411 H C 2.393 177.739 175.328 0.029 0.000 1.090 411 H CA 1.165 57.294 56.048 0.134 0.000 1.332 411 H CB -0.475 29.351 29.762 0.108 0.000 1.386 411 H HN 0.515 nan 8.280 nan 0.000 0.516 412 A N 0.408 123.272 122.820 0.073 0.000 1.930 412 A HA -0.154 4.168 4.320 0.004 0.000 0.217 412 A C 2.234 179.727 177.584 -0.153 0.000 1.175 412 A CA 1.048 53.035 52.037 -0.083 0.000 0.627 412 A CB -1.008 17.873 19.000 -0.198 0.000 0.815 412 A HN 0.413 nan 8.150 nan 0.000 0.443 413 W N -1.241 119.933 121.300 -0.210 0.000 2.388 413 W HA -0.100 4.563 4.660 0.004 0.000 0.294 413 W C 2.420 179.009 176.519 0.116 0.000 1.212 413 W CA 1.209 58.425 57.345 -0.215 0.000 1.271 413 W CB -0.282 28.668 29.460 -0.850 0.000 1.126 413 W HN 0.547 nan 8.180 nan 0.000 0.535 414 H N 1.032 120.178 119.070 0.127 0.000 2.321 414 H HA -0.091 4.468 4.556 0.004 0.000 0.300 414 H C 2.031 177.423 175.328 0.108 0.000 1.087 414 H CA 1.962 57.849 56.048 -0.268 0.000 1.319 414 H CB 0.104 29.469 29.762 -0.662 0.000 1.379 414 H HN 0.144 nan 8.280 nan 0.000 0.501 415 R N -0.098 120.523 120.500 0.201 0.000 2.090 415 R HA -0.077 4.266 4.340 0.004 0.000 0.228 415 R C 2.580 178.908 176.300 0.047 0.000 1.110 415 R CA 0.953 57.126 56.100 0.121 0.000 0.973 415 R CB -0.323 30.025 30.300 0.080 0.000 0.869 415 R HN 0.204 nan 8.270 nan 0.000 0.440 416 L N 1.361 122.601 121.223 0.028 0.000 2.012 416 L HA -0.143 4.199 4.340 0.004 0.000 0.210 416 L C 1.935 178.831 176.870 0.042 0.000 1.073 416 L CA 1.736 56.556 54.840 -0.032 0.000 0.748 416 L CB -0.397 41.569 42.059 -0.155 0.000 0.891 416 L HN 0.116 nan 8.230 nan 0.000 0.431 417 L N -0.737 120.619 121.223 0.221 0.000 2.072 417 L HA -0.152 4.190 4.340 0.004 0.000 0.205 417 L C 2.380 179.307 176.870 0.095 0.000 1.079 417 L CA 1.349 56.388 54.840 0.332 0.000 0.752 417 L CB -0.797 41.691 42.059 0.715 0.000 0.906 417 L HN 0.321 nan 8.230 nan 0.000 0.436 418 D N -0.097 120.247 120.400 -0.093 0.000 2.123 418 D HA -0.255 4.388 4.640 0.004 0.000 0.196 418 D C 2.168 178.318 176.300 -0.250 0.000 0.992 418 D CA 1.348 55.043 54.000 -0.508 0.000 0.833 418 D CB 0.146 40.657 40.800 -0.481 0.000 0.954 418 D HN 0.300 nan 8.370 nan 0.000 0.455 419 Q N -0.285 119.444 119.800 -0.118 0.000 2.046 419 Q HA -0.072 4.270 4.340 0.004 0.000 0.200 419 Q C 2.064 178.024 176.000 -0.065 0.000 0.975 419 Q CA 1.687 57.438 55.803 -0.086 0.000 0.836 419 Q CB -0.220 28.479 28.738 -0.065 0.000 0.896 419 Q HN 0.217 nan 8.270 nan 0.000 0.428 420 A N 0.641 123.433 122.820 -0.047 0.000 1.940 420 A HA -0.159 4.163 4.320 0.004 0.000 0.219 420 A C 2.025 179.684 177.584 0.124 0.000 1.176 420 A CA 1.284 53.297 52.037 -0.040 0.000 0.631 420 A CB -0.668 18.220 19.000 -0.187 0.000 0.814 420 A HN 0.465 nan 8.150 nan 0.000 0.446 421 L N -0.546 120.750 121.223 0.120 0.000 2.023 421 L HA -0.176 4.166 4.340 0.004 0.000 0.205 421 L C 2.311 179.166 176.870 -0.026 0.000 1.073 421 L CA 1.221 56.095 54.840 0.058 0.000 0.745 421 L CB -0.713 41.275 42.059 -0.117 0.000 0.900 421 L HN 0.319 nan 8.230 nan 0.000 0.435 422 N N 0.167 118.814 118.700 -0.089 0.000 2.132 422 N HA -0.242 4.500 4.740 0.004 0.000 0.191 422 N C 1.645 177.133 175.510 -0.038 0.000 1.015 422 N CA 1.379 54.382 53.050 -0.079 0.000 0.864 422 N CB -0.223 38.205 38.487 -0.097 0.000 1.006 422 N HN 0.489 nan 8.380 nan 0.000 0.430 423 Q N -0.215 119.573 119.800 -0.021 0.000 2.319 423 Q HA 0.190 4.532 4.340 0.004 0.000 0.202 423 Q C -0.066 175.944 176.000 0.017 0.000 0.896 423 Q CA -0.276 55.520 55.803 -0.011 0.000 0.942 423 Q CB 0.593 29.314 28.738 -0.028 0.000 1.083 423 Q HN 0.114 nan 8.270 nan 0.000 0.510 424 R N 1.290 121.822 120.500 0.053 0.000 3.758 424 R HA -0.195 4.148 4.340 0.004 0.000 0.299 424 R C -0.970 175.398 176.300 0.114 0.000 1.182 424 R CA 0.581 56.739 56.100 0.097 0.000 0.809 424 R CB -1.439 28.896 30.300 0.058 0.000 1.249 424 R HN 0.306 nan 8.270 nan 0.000 0.497 425 R N 0.257 120.796 120.500 0.065 0.000 4.609 425 R HA 0.176 4.518 4.340 0.004 0.000 0.235 425 R C -0.589 175.578 176.300 -0.222 0.000 1.836 425 R CA 0.236 56.300 56.100 -0.060 0.000 1.564 425 R CB -0.056 30.172 30.300 -0.119 0.000 1.382 425 R HN -0.027 nan 8.270 nan 0.000 0.776 426 F N 0.228 120.144 119.950 -0.057 0.000 2.493 426 F HA 0.270 4.800 4.527 0.004 0.000 0.329 426 F C 0.695 176.498 175.800 0.004 0.000 1.126 426 F CA -0.860 57.100 58.000 -0.067 0.000 0.937 426 F CB 1.612 40.560 39.000 -0.087 0.000 1.146 426 F HN -0.052 nan 8.300 nan 0.000 0.442 427 E N 3.438 123.741 120.200 0.170 0.000 2.283 427 E HA 0.419 4.772 4.350 0.004 0.000 0.267 427 E C -0.664 176.086 176.600 0.250 0.000 1.045 427 E CA -0.659 55.876 56.400 0.225 0.000 0.884 427 E CB 1.873 31.758 29.700 0.308 0.000 1.106 427 E HN 0.510 nan 8.360 nan 0.000 0.408 428 L N 2.292 123.673 121.223 0.264 0.000 2.276 428 L HA 0.391 4.733 4.340 0.004 0.000 0.286 428 L C 0.094 177.133 176.870 0.282 0.000 1.061 428 L CA -0.179 54.733 54.840 0.119 0.000 0.807 428 L CB 0.195 42.274 42.059 0.033 0.000 1.177 428 L HN 0.303 nan 8.230 nan 0.000 0.429 429 F N 1.933 121.739 119.950 -0.239 0.000 2.541 429 F HA 0.626 5.156 4.527 0.004 0.000 0.331 429 F C -0.348 175.183 175.800 -0.449 0.000 1.057 429 F CA -0.766 57.171 58.000 -0.106 0.000 0.975 429 F CB 2.080 41.103 39.000 0.038 0.000 1.246 429 F HN 0.184 nan 8.300 nan 0.000 0.484 430 F N 0.758 120.879 119.950 0.286 0.000 2.581 430 F HA 0.377 4.906 4.527 0.004 0.000 0.311 430 F C -0.649 175.329 175.800 0.297 0.000 1.113 430 F CA -0.738 57.421 58.000 0.266 0.000 0.935 430 F CB 2.176 41.268 39.000 0.153 0.000 1.232 430 F HN 0.240 nan 8.300 nan 0.000 0.445 431 Q N 4.179 124.268 119.800 0.482 0.000 2.323 431 Q HA 0.523 4.866 4.340 0.004 0.000 0.271 431 Q C -2.897 173.303 176.000 0.333 0.000 1.048 431 Q CA -2.385 53.641 55.803 0.372 0.000 0.792 431 Q CB 2.944 31.835 28.738 0.254 0.000 1.280 431 Q HN 0.176 nan 8.270 nan 0.000 0.441 432 P HA 0.070 nan 4.420 nan 0.000 0.271 432 P C -1.198 175.983 177.300 -0.199 0.000 1.216 432 P CA -0.181 62.857 63.100 -0.104 0.000 0.776 432 P CB 0.872 32.551 31.700 -0.035 0.000 0.881 433 V N 4.378 124.025 119.914 -0.446 0.000 2.378 433 V HA 0.378 4.501 4.120 0.004 0.000 0.288 433 V C 0.455 176.188 176.094 -0.600 0.000 1.016 433 V CA -0.610 61.370 62.300 -0.533 0.000 0.840 433 V CB 1.538 32.877 31.823 -0.807 0.000 0.994 433 V HN 0.433 nan 8.190 nan 0.000 0.431 434 V N 2.192 121.760 119.914 -0.575 0.000 3.019 434 V HA 0.990 5.112 4.120 0.004 0.000 0.317 434 V C 0.391 176.150 176.094 -0.557 0.000 1.094 434 V CA -1.054 60.916 62.300 -0.550 0.000 1.000 434 V CB 1.880 33.378 31.823 -0.540 0.000 1.060 434 V HN 0.976 nan 8.190 nan 0.000 0.443 435 A N 1.552 124.083 122.820 -0.482 0.000 2.492 435 A HA 0.652 4.975 4.320 0.004 0.000 0.254 435 A C 1.454 178.813 177.584 -0.375 0.000 1.091 435 A CA 0.264 52.008 52.037 -0.488 0.000 0.768 435 A CB 0.353 19.126 19.000 -0.378 0.000 1.028 435 A HN 2.012 nan 8.150 nan 0.000 0.498 436 A N 1.919 124.539 122.820 -0.333 0.000 1.972 436 A HA -0.095 4.227 4.320 0.004 0.000 0.219 436 A C 1.680 179.189 177.584 -0.124 0.000 1.169 436 A CA 1.381 53.296 52.037 -0.203 0.000 0.635 436 A CB -0.189 18.738 19.000 -0.123 0.000 0.810 436 A HN 0.766 nan 8.150 nan 0.000 0.446 437 Q N -0.601 119.128 119.800 -0.119 0.000 2.403 437 Q HA 0.089 4.432 4.340 0.004 0.000 0.203 437 Q C -0.693 175.269 176.000 -0.062 0.000 0.932 437 Q CA 0.586 56.353 55.803 -0.060 0.000 0.945 437 Q CB 0.286 29.010 28.738 -0.024 0.000 1.045 437 Q HN 0.680 nan 8.270 nan 0.000 0.511 438 D N -0.517 119.822 120.400 -0.101 0.000 2.492 438 D HA -0.028 4.615 4.640 0.004 0.000 0.229 438 D C 0.375 176.601 176.300 -0.123 0.000 1.345 438 D CA 0.075 54.024 54.000 -0.085 0.000 0.912 438 D CB 0.155 40.911 40.800 -0.073 0.000 1.526 438 D HN -0.017 nan 8.370 nan 0.000 0.505 439 T N -0.268 114.226 114.554 -0.100 0.000 3.163 439 T HA -0.083 4.269 4.350 0.004 0.000 0.260 439 T C 1.261 175.894 174.700 -0.112 0.000 1.156 439 T CA 0.633 62.642 62.100 -0.151 0.000 1.072 439 T CB 0.138 68.987 68.868 -0.032 0.000 0.937 439 T HN 0.190 nan 8.240 nan 0.000 0.528 440 Q N 0.048 119.804 119.800 -0.074 0.000 2.389 440 Q HA 0.285 4.628 4.340 0.004 0.000 0.204 440 Q C 0.626 176.573 176.000 -0.089 0.000 0.944 440 Q CA 0.129 55.900 55.803 -0.054 0.000 0.908 440 Q CB 0.017 28.738 28.738 -0.028 0.000 1.002 440 Q HN 0.469 nan 8.270 nan 0.000 0.493 441 L N 1.925 123.072 121.223 -0.127 0.000 2.260 441 L HA 0.248 4.590 4.340 0.004 0.000 0.289 441 L C -0.679 176.064 176.870 -0.212 0.000 1.057 441 L CA -0.241 54.514 54.840 -0.141 0.000 0.811 441 L CB 0.982 42.963 42.059 -0.129 0.000 1.184 441 L HN -0.213 nan 8.230 nan 0.000 0.429 442 V N 7.043 126.835 119.914 -0.204 0.000 2.488 442 V HA 0.100 4.223 4.120 0.004 0.000 0.277 442 V C 1.266 177.193 176.094 -0.278 0.000 1.046 442 V CA -0.162 61.955 62.300 -0.306 0.000 0.986 442 V CB 1.665 33.281 31.823 -0.346 0.000 0.989 442 V HN 0.797 nan 8.190 nan 0.000 0.475 443 L N 4.382 125.387 121.223 -0.363 0.000 2.145 443 L HA 0.220 4.563 4.340 0.004 0.000 0.201 443 L C 0.736 177.539 176.870 -0.113 0.000 1.075 443 L CA 0.778 55.469 54.840 -0.249 0.000 0.773 443 L CB -0.095 41.749 42.059 -0.358 0.000 0.936 443 L HN 0.997 nan 8.230 nan 0.000 0.451 444 H N -4.879 114.062 119.070 -0.215 0.000 2.887 444 H HA 0.393 4.952 4.556 0.005 0.000 0.290 444 H C -1.695 173.475 175.328 -0.263 0.000 1.429 444 H CA -1.244 54.734 56.048 -0.117 0.000 1.137 444 H CB 0.470 30.266 29.762 0.057 0.000 1.824 444 H HN -0.179 nan 8.280 nan 0.000 0.520 445 Y N 0.143 120.628 120.300 0.308 0.000 2.331 445 Y HA 0.374 4.927 4.550 0.006 0.000 0.338 445 Y C 0.173 176.338 175.900 0.441 0.000 0.992 445 Y CA -1.001 57.286 58.100 0.311 0.000 1.121 445 Y CB 1.708 40.362 38.460 0.322 0.000 1.184 445 Y HN 0.544 nan 8.280 nan 0.000 0.469 446 K N 2.374 123.061 120.400 0.478 0.000 2.339 446 K HA 0.330 4.653 4.320 0.004 0.000 0.286 446 K C -1.138 175.624 176.600 0.271 0.000 1.050 446 K CA -0.135 56.370 56.287 0.363 0.000 0.956 446 K CB 0.392 33.056 32.500 0.274 0.000 0.990 446 K HN 0.499 nan 8.250 nan 0.000 0.475 447 V N 6.094 126.106 119.914 0.163 0.000 2.530 447 V HA 0.277 4.400 4.120 0.004 0.000 0.282 447 V C -0.194 175.895 176.094 -0.008 0.000 1.048 447 V CA -0.682 61.587 62.300 -0.052 0.000 0.997 447 V CB 0.805 32.599 31.823 -0.049 0.000 0.987 447 V HN 0.550 nan 8.190 nan 0.000 0.477 448 L N 3.597 124.801 121.223 -0.033 0.000 2.354 448 L HA 0.508 4.850 4.340 0.004 0.000 0.269 448 L C 0.146 177.046 176.870 0.050 0.000 1.005 448 L CA -0.048 54.817 54.840 0.041 0.000 0.819 448 L CB 1.854 43.963 42.059 0.083 0.000 1.311 448 L HN 0.651 nan 8.230 nan 0.000 0.423 449 S N 2.961 118.727 115.700 0.110 0.000 2.475 449 S HA 0.598 5.071 4.470 0.004 0.000 0.281 449 S C -0.343 174.449 174.600 0.321 0.000 1.198 449 S CA -0.580 57.758 58.200 0.229 0.000 1.063 449 S CB 0.235 63.612 63.200 0.295 0.000 0.972 449 S HN 0.411 nan 8.310 nan 0.000 0.486 450 R N 3.093 123.709 120.500 0.194 0.000 2.599 450 R HA 0.423 4.765 4.340 0.004 0.000 0.295 450 R C -1.032 175.251 176.300 -0.029 0.000 0.963 450 R CA -0.838 55.289 56.100 0.045 0.000 0.883 450 R CB 1.448 31.441 30.300 -0.512 0.000 1.171 450 R HN 0.598 nan 8.270 nan 0.000 0.450 451 L N 3.405 124.491 121.223 -0.228 0.000 2.312 451 L HA 0.421 4.763 4.340 0.004 0.000 0.281 451 L C -0.777 175.855 176.870 -0.396 0.000 1.070 451 L CA -0.187 54.195 54.840 -0.764 0.000 0.805 451 L CB 0.839 42.330 42.059 -0.947 0.000 1.174 451 L HN 0.492 nan 8.230 nan 0.000 0.434 452 L N 4.341 125.321 121.223 -0.405 0.000 2.326 452 L HA 0.351 4.693 4.340 0.004 0.000 0.278 452 L C -0.042 176.698 176.870 -0.217 0.000 1.092 452 L CA -0.727 53.981 54.840 -0.220 0.000 0.810 452 L CB 1.012 42.977 42.059 -0.157 0.000 1.153 452 L HN 0.760 nan 8.230 nan 0.000 0.439 453 D N 0.942 121.256 120.400 -0.144 0.000 2.506 453 D HA -0.012 4.631 4.640 0.004 0.000 0.272 453 D C 0.811 177.044 176.300 -0.112 0.000 1.214 453 D CA -0.551 53.365 54.000 -0.139 0.000 1.067 453 D CB 0.427 41.158 40.800 -0.114 0.000 1.117 453 D HN 0.497 nan 8.370 nan 0.000 0.578 454 E N -0.565 119.571 120.200 -0.107 0.000 2.171 454 E HA -0.273 4.080 4.350 0.004 0.000 0.197 454 E C 0.972 177.535 176.600 -0.062 0.000 0.997 454 E CA 1.343 57.692 56.400 -0.085 0.000 0.810 454 E CB 0.016 29.666 29.700 -0.082 0.000 0.738 454 E HN 0.587 nan 8.360 nan 0.000 0.467 455 Q N -1.184 118.583 119.800 -0.055 0.000 2.246 455 Q HA 0.254 4.597 4.340 0.004 0.000 0.202 455 Q C 0.802 176.784 176.000 -0.030 0.000 0.883 455 Q CA 0.376 56.156 55.803 -0.038 0.000 0.952 455 Q CB 0.738 29.457 28.738 -0.031 0.000 1.078 455 Q HN 0.366 nan 8.270 nan 0.000 0.493 456 G N 1.038 109.814 108.800 -0.039 0.000 2.160 456 G HA2 -0.332 3.631 3.960 0.004 0.000 0.251 456 G HA3 -0.332 3.631 3.960 0.004 0.000 0.251 456 G C -0.044 174.849 174.900 -0.011 0.000 1.008 456 G CA 0.084 45.168 45.100 -0.026 0.000 0.724 456 G HN 0.338 nan 8.290 nan 0.000 0.514 457 Q N 0.700 120.487 119.800 -0.022 0.000 2.259 457 Q HA 0.605 4.947 4.340 0.004 0.000 0.246 457 Q C 0.977 176.966 176.000 -0.019 0.000 0.920 457 Q CA 0.431 56.230 55.803 -0.006 0.000 0.895 457 Q CB 0.831 29.563 28.738 -0.011 0.000 1.220 457 Q HN 0.499 nan 8.270 nan 0.000 0.439 458 T N -0.143 114.414 114.554 0.004 0.000 2.909 458 T HA 0.656 5.008 4.350 0.004 0.000 0.286 458 T C -0.026 174.659 174.700 -0.025 0.000 1.002 458 T CA -0.683 61.391 62.100 -0.043 0.000 1.074 458 T CB 0.525 69.342 68.868 -0.085 0.000 0.984 458 T HN 0.436 nan 8.240 nan 0.000 0.495 459 I N 3.120 123.690 120.570 -0.001 0.000 2.474 459 I HA 0.401 4.574 4.170 0.004 0.000 0.294 459 I C -2.447 173.799 176.117 0.215 0.000 1.005 459 I CA -3.048 58.326 61.300 0.123 0.000 1.113 459 I CB 2.538 40.672 38.000 0.223 0.000 1.289 459 I HN 0.437 nan 8.210 nan 0.000 0.436 460 P HA 0.163 nan 4.420 nan 0.000 0.278 460 P C 0.295 177.498 177.300 -0.161 0.000 1.238 460 P CA -0.322 62.785 63.100 0.010 0.000 0.794 460 P CB 1.089 32.756 31.700 -0.055 0.000 0.955 461 A N 3.238 125.807 122.820 -0.418 0.000 1.978 461 A HA -0.139 4.184 4.320 0.004 0.000 0.220 461 A C 2.306 179.477 177.584 -0.687 0.000 1.170 461 A CA 2.243 53.639 52.037 -1.067 0.000 0.636 461 A CB -1.912 16.757 19.000 -0.552 0.000 0.810 461 A HN 0.651 nan 8.150 nan 0.000 0.448 462 G N -0.739 107.852 108.800 -0.347 0.000 2.475 462 G HA2 -0.263 3.699 3.960 0.004 0.000 0.220 462 G HA3 -0.263 3.699 3.960 0.004 0.000 0.220 462 G C 1.799 176.567 174.900 -0.220 0.000 1.125 462 G CA 1.125 46.084 45.100 -0.234 0.000 0.755 462 G HN 0.592 nan 8.290 nan 0.000 0.565 463 R N -0.649 119.747 120.500 -0.172 0.000 2.080 463 R HA 0.123 4.466 4.340 0.004 0.000 0.222 463 R C 2.354 178.586 176.300 -0.114 0.000 1.107 463 R CA 1.268 57.336 56.100 -0.053 0.000 0.980 463 R CB -0.291 30.116 30.300 0.178 0.000 0.879 463 R HN 0.584 nan 8.270 nan 0.000 0.439 464 F N -0.884 119.071 119.950 0.008 0.000 2.387 464 F HA 0.198 4.727 4.527 0.004 0.000 0.294 464 F C 1.562 177.363 175.800 0.002 0.000 1.093 464 F CA 0.274 58.288 58.000 0.024 0.000 1.420 464 F CB -0.671 38.530 39.000 0.336 0.000 1.086 464 F HN -0.172 nan 8.300 nan 0.000 0.531 465 L N 0.809 121.882 121.223 -0.250 0.000 2.042 465 L HA -0.090 4.252 4.340 0.004 0.000 0.210 465 L C -0.259 176.522 176.870 -0.148 0.000 1.076 465 L CA 1.463 56.237 54.840 -0.110 0.000 0.749 465 L CB -1.995 39.921 42.059 -0.239 0.000 0.893 465 L HN 0.122 nan 8.230 nan 0.000 0.432 466 P HA -0.197 nan 4.420 nan 0.000 0.216 466 P C 1.091 178.061 177.300 -0.550 0.000 1.150 466 P CA 1.540 64.380 63.100 -0.434 0.000 0.837 466 P CB -0.088 31.262 31.700 -0.583 0.000 0.786 467 W N -0.677 120.339 121.300 -0.473 0.000 2.358 467 W HA -0.081 4.581 4.660 0.004 0.000 0.303 467 W C 2.286 178.408 176.519 -0.662 0.000 1.208 467 W CA 0.430 57.339 57.345 -0.725 0.000 1.274 467 W CB -1.120 27.901 29.460 -0.732 0.000 1.138 467 W HN -0.136 nan 8.180 nan 0.000 0.515 468 L N -0.096 121.141 121.223 0.024 0.000 2.042 468 L HA -0.222 4.120 4.340 0.004 0.000 0.210 468 L C 2.622 179.479 176.870 -0.023 0.000 1.076 468 L CA 1.205 56.135 54.840 0.149 0.000 0.749 468 L CB -0.700 41.542 42.059 0.304 0.000 0.893 468 L HN -0.017 nan 8.230 nan 0.000 0.432 469 E N 0.016 120.155 120.200 -0.101 0.000 2.072 469 E HA -0.222 4.131 4.350 0.004 0.000 0.191 469 E C 2.226 178.716 176.600 -0.183 0.000 0.985 469 E CA 0.851 57.182 56.400 -0.116 0.000 0.801 469 E CB -0.009 29.617 29.700 -0.124 0.000 0.750 469 E HN 0.347 nan 8.360 nan 0.000 0.452 470 R N -0.296 120.013 120.500 -0.320 0.000 2.091 470 R HA -0.140 4.203 4.340 0.004 0.000 0.238 470 R C 1.898 178.064 176.300 -0.223 0.000 1.136 470 R CA 1.421 57.320 56.100 -0.336 0.000 0.959 470 R CB -0.169 29.813 30.300 -0.531 0.000 0.856 470 R HN 0.054 nan 8.270 nan 0.000 0.437 471 F N -0.384 119.403 119.950 -0.271 0.000 2.743 471 F HA 0.332 4.861 4.527 0.004 0.000 0.297 471 F C 1.503 176.917 175.800 -0.644 0.000 1.131 471 F CA 0.560 58.191 58.000 -0.615 0.000 1.426 471 F CB -0.026 38.130 39.000 -1.407 0.000 1.116 471 F HN 0.313 nan 8.300 nan 0.000 0.583 472 G N -0.706 107.986 108.800 -0.180 0.000 2.212 472 G HA2 -0.263 3.700 3.960 0.004 0.000 0.255 472 G HA3 -0.263 3.700 3.960 0.004 0.000 0.255 472 G C 0.275 175.278 174.900 0.172 0.000 1.062 472 G CA 0.059 45.143 45.100 -0.026 0.000 0.815 472 G HN 0.334 nan 8.290 nan 0.000 0.497 473 W N -0.177 121.187 121.300 0.107 0.000 2.846 473 W HA 0.329 4.992 4.660 0.004 0.000 0.391 473 W C 1.638 178.174 176.519 0.029 0.000 1.011 473 W CA 0.260 57.650 57.345 0.074 0.000 1.832 473 W CB -0.777 28.752 29.460 0.115 0.000 1.151 473 W HN 0.211 nan 8.180 nan 0.000 0.582 474 T N 1.050 115.729 114.554 0.208 0.000 2.684 474 T HA -0.198 4.155 4.350 0.004 0.000 0.267 474 T C 2.148 176.879 174.700 0.052 0.000 1.036 474 T CA 2.329 64.493 62.100 0.106 0.000 1.148 474 T CB -0.303 68.599 68.868 0.057 0.000 0.863 474 T HN 0.115 nan 8.240 nan 0.000 0.436 475 A N 1.635 124.486 122.820 0.051 0.000 1.986 475 A HA -0.184 4.139 4.320 0.004 0.000 0.220 475 A C 2.361 179.936 177.584 -0.017 0.000 1.171 475 A CA 1.624 53.665 52.037 0.007 0.000 0.640 475 A CB -0.521 18.487 19.000 0.013 0.000 0.811 475 A HN 0.453 nan 8.150 nan 0.000 0.451 476 R N -1.445 119.058 120.500 0.005 0.000 2.092 476 R HA -0.041 4.302 4.340 0.004 0.000 0.231 476 R C 2.084 178.316 176.300 -0.113 0.000 1.119 476 R CA 1.265 57.331 56.100 -0.058 0.000 0.970 476 R CB -0.424 29.822 30.300 -0.090 0.000 0.864 476 R HN 0.491 nan 8.270 nan 0.000 0.440 477 L N 1.273 122.424 121.223 -0.120 0.000 2.072 477 L HA -0.104 4.238 4.340 0.004 0.000 0.205 477 L C 1.205 177.972 176.870 -0.173 0.000 1.079 477 L CA 1.917 56.608 54.840 -0.248 0.000 0.752 477 L CB -0.476 41.416 42.059 -0.279 0.000 0.906 477 L HN 0.005 nan 8.230 nan 0.000 0.436 478 D N -0.402 119.937 120.400 -0.102 0.000 2.116 478 D HA -0.247 4.395 4.640 0.004 0.000 0.193 478 D C 2.322 178.564 176.300 -0.097 0.000 0.998 478 D CA 1.487 55.435 54.000 -0.086 0.000 0.836 478 D CB -0.116 40.641 40.800 -0.072 0.000 0.951 478 D HN 0.323 nan 8.370 nan 0.000 0.449 479 R N -0.038 120.403 120.500 -0.098 0.000 2.073 479 R HA -0.122 4.220 4.340 0.004 0.000 0.234 479 R C 2.288 178.535 176.300 -0.089 0.000 1.134 479 R CA 0.851 56.894 56.100 -0.095 0.000 0.952 479 R CB -0.467 29.782 30.300 -0.084 0.000 0.850 479 R HN 0.155 nan 8.270 nan 0.000 0.433 480 L N 0.657 121.820 121.223 -0.101 0.000 2.042 480 L HA -0.188 4.155 4.340 0.004 0.000 0.210 480 L C 2.145 178.975 176.870 -0.067 0.000 1.076 480 L CA 1.826 56.614 54.840 -0.087 0.000 0.749 480 L CB -0.345 41.638 42.059 -0.127 0.000 0.893 480 L HN 0.266 nan 8.230 nan 0.000 0.432 481 M N -1.314 118.232 119.600 -0.089 0.000 2.132 481 M HA -0.138 4.345 4.480 0.004 0.000 0.263 481 M C 2.289 178.570 176.300 -0.032 0.000 1.065 481 M CA 1.547 56.816 55.300 -0.052 0.000 1.122 481 M CB -1.231 31.333 32.600 -0.061 0.000 1.365 481 M HN 0.424 nan 8.290 nan 0.000 0.411 482 L N 0.701 121.888 121.223 -0.060 0.000 2.027 482 L HA -0.128 4.215 4.340 0.004 0.000 0.206 482 L C 2.050 178.870 176.870 -0.084 0.000 1.074 482 L CA 1.883 56.678 54.840 -0.076 0.000 0.745 482 L CB -0.617 41.371 42.059 -0.117 0.000 0.898 482 L HN 0.288 nan 8.230 nan 0.000 0.433 483 E N -0.836 119.318 120.200 -0.076 0.000 2.077 483 E HA -0.239 4.113 4.350 0.004 0.000 0.193 483 E C 2.238 178.830 176.600 -0.012 0.000 0.989 483 E CA 1.090 57.452 56.400 -0.063 0.000 0.800 483 E CB -0.054 29.627 29.700 -0.031 0.000 0.746 483 E HN 0.278 nan 8.360 nan 0.000 0.452 484 R N 0.241 120.748 120.500 0.013 0.000 2.075 484 R HA -0.067 4.275 4.340 0.004 0.000 0.232 484 R C 2.287 178.642 176.300 0.092 0.000 1.126 484 R CA 0.655 56.791 56.100 0.060 0.000 0.963 484 R CB -0.816 29.527 30.300 0.072 0.000 0.858 484 R HN 0.050 nan 8.270 nan 0.000 0.435 485 V N 0.802 120.765 119.914 0.081 0.000 2.343 485 V HA -0.219 3.904 4.120 0.004 0.000 0.247 485 V C 2.185 178.346 176.094 0.112 0.000 1.051 485 V CA 1.689 64.067 62.300 0.130 0.000 1.036 485 V CB -0.436 31.453 31.823 0.110 0.000 0.654 485 V HN 0.235 nan 8.190 nan 0.000 0.451 486 L N -0.528 120.717 121.223 0.037 0.000 2.141 486 L HA -0.155 4.188 4.340 0.004 0.000 0.209 486 L C 2.536 179.463 176.870 0.095 0.000 1.094 486 L CA 1.391 56.244 54.840 0.022 0.000 0.763 486 L CB -0.535 41.387 42.059 -0.229 0.000 0.908 486 L HN 0.395 nan 8.230 nan 0.000 0.437 487 E N -0.010 120.245 120.200 0.091 0.000 2.077 487 E HA -0.292 4.060 4.350 0.004 0.000 0.193 487 E C 2.108 178.763 176.600 0.093 0.000 0.989 487 E CA 1.484 57.948 56.400 0.107 0.000 0.800 487 E CB -0.023 29.735 29.700 0.096 0.000 0.746 487 E HN 0.509 nan 8.360 nan 0.000 0.452 488 Q N 0.532 120.401 119.800 0.115 0.000 2.245 488 Q HA -0.048 4.294 4.340 0.004 0.000 0.201 488 Q C 1.829 177.851 176.000 0.037 0.000 0.955 488 Q CA 1.214 57.097 55.803 0.133 0.000 0.870 488 Q CB -0.178 28.703 28.738 0.238 0.000 0.945 488 Q HN 0.209 nan 8.270 nan 0.000 0.461 489 M N 0.091 119.676 119.600 -0.025 0.000 2.374 489 M HA 0.022 4.505 4.480 0.004 0.000 0.264 489 M C 1.985 178.060 176.300 -0.373 0.000 1.067 489 M CA 1.216 56.325 55.300 -0.317 0.000 1.103 489 M CB -0.213 32.342 32.600 -0.075 0.000 1.402 489 M HN 0.478 nan 8.290 nan 0.000 0.444 490 A N 0.108 122.848 122.820 -0.133 0.000 2.067 490 A HA -0.003 4.319 4.320 0.004 0.000 0.219 490 A C 2.150 179.676 177.584 -0.097 0.000 1.158 490 A CA 1.625 53.614 52.037 -0.080 0.000 0.661 490 A CB -1.027 17.973 19.000 -0.001 0.000 0.801 490 A HN 0.549 nan 8.150 nan 0.000 0.452 491 G N -1.157 107.580 108.800 -0.104 0.000 2.985 491 G HA2 0.306 4.269 3.960 0.004 0.000 0.209 491 G HA3 0.306 4.269 3.960 0.004 0.000 0.209 491 G C 0.487 175.388 174.900 0.003 0.000 1.165 491 G CA 0.620 45.702 45.100 -0.030 0.000 0.776 491 G HN 0.863 nan 8.290 nan 0.000 0.541 492 H N -2.873 116.179 119.070 -0.030 0.000 2.947 492 H HA 0.421 4.979 4.556 0.004 0.000 0.290 492 H C -0.908 174.404 175.328 -0.026 0.000 1.430 492 H CA -0.643 55.373 56.048 -0.053 0.000 1.189 492 H CB 0.668 30.361 29.762 -0.115 0.000 1.875 492 H HN 0.034 nan 8.280 nan 0.000 0.568 493 E N 0.127 120.451 120.200 0.207 0.000 2.624 493 E HA 0.114 4.466 4.350 0.004 0.000 0.210 493 E C -0.521 176.199 176.600 0.200 0.000 0.997 493 E CA -0.269 56.207 56.400 0.127 0.000 0.999 493 E CB 0.946 30.684 29.700 0.064 0.000 1.040 493 E HN 0.353 nan 8.360 nan 0.000 0.469 494 E N 1.033 121.488 120.200 0.426 0.000 2.283 494 E HA 0.289 4.642 4.350 0.004 0.000 0.267 494 E C -0.200 176.593 176.600 0.321 0.000 1.045 494 E CA -0.274 56.307 56.400 0.301 0.000 0.884 494 E CB 1.504 31.309 29.700 0.175 0.000 1.106 494 E HN -0.126 nan 8.360 nan 0.000 0.408 495 S N 0.967 116.835 115.700 0.279 0.000 2.585 495 S HA 0.532 5.005 4.470 0.004 0.000 0.277 495 S C 0.163 174.985 174.600 0.369 0.000 1.241 495 S CA -0.607 57.756 58.200 0.272 0.000 1.041 495 S CB 0.564 63.897 63.200 0.221 0.000 0.987 495 S HN 0.239 nan 8.310 nan 0.000 0.512 496 L N 1.243 122.651 121.223 0.309 0.000 2.350 496 L HA 0.869 5.212 4.340 0.004 0.000 0.260 496 L C -0.355 176.620 176.870 0.174 0.000 1.015 496 L CA -1.015 54.029 54.840 0.341 0.000 0.821 496 L CB 1.959 44.244 42.059 0.375 0.000 1.370 496 L HN 0.704 nan 8.230 nan 0.000 0.416 497 A N 1.742 124.666 122.820 0.174 0.000 2.401 497 A HA 0.883 5.205 4.320 0.004 0.000 0.310 497 A C -1.659 176.002 177.584 0.128 0.000 1.075 497 A CA -0.423 51.665 52.037 0.085 0.000 0.746 497 A CB 2.026 21.020 19.000 -0.008 0.000 1.277 497 A HN 0.508 nan 8.150 nan 0.000 0.425 498 L N 1.674 122.951 121.223 0.091 0.000 2.455 498 L HA 0.493 4.835 4.340 0.004 0.000 0.264 498 L C -1.026 175.870 176.870 0.043 0.000 0.968 498 L CA -0.471 54.410 54.840 0.068 0.000 0.827 498 L CB 1.981 44.071 42.059 0.052 0.000 1.317 498 L HN 0.711 nan 8.230 nan 0.000 0.407 499 N N 3.360 122.083 118.700 0.038 0.000 2.479 499 N HA 0.326 5.069 4.740 0.004 0.000 0.257 499 N C -1.007 174.502 175.510 -0.002 0.000 1.232 499 N CA -0.036 53.029 53.050 0.025 0.000 0.920 499 N CB 1.100 39.601 38.487 0.024 0.000 1.105 499 N HN 0.550 nan 8.380 nan 0.000 0.444 500 L N 0.847 122.065 121.223 -0.009 0.000 2.372 500 L HA 0.308 4.650 4.340 0.004 0.000 0.274 500 L C -0.004 176.854 176.870 -0.021 0.000 0.988 500 L CA -0.423 54.398 54.840 -0.031 0.000 0.833 500 L CB 1.218 43.251 42.059 -0.043 0.000 1.236 500 L HN 0.644 nan 8.230 nan 0.000 0.410 501 S N 1.766 117.451 115.700 -0.025 0.000 2.632 501 S HA 0.322 4.794 4.470 0.004 0.000 0.271 501 S C 1.226 175.816 174.600 -0.017 0.000 1.260 501 S CA 0.014 58.205 58.200 -0.014 0.000 1.010 501 S CB 1.362 64.555 63.200 -0.011 0.000 0.965 501 S HN 0.783 nan 8.310 nan 0.000 0.534 502 S N 1.884 117.579 115.700 -0.008 0.000 2.382 502 S HA -0.121 4.351 4.470 0.004 0.000 0.228 502 S C 2.114 176.707 174.600 -0.013 0.000 1.027 502 S CA 0.829 59.025 58.200 -0.008 0.000 0.991 502 S CB -1.422 61.777 63.200 -0.002 0.000 0.823 502 S HN 1.175 nan 8.310 nan 0.000 0.469 503 A N 2.037 124.851 122.820 -0.010 0.000 1.884 503 A HA -0.158 4.165 4.320 0.004 0.000 0.219 503 A C 2.459 180.033 177.584 -0.016 0.000 1.197 503 A CA 2.452 54.486 52.037 -0.005 0.000 0.637 503 A CB -1.833 17.172 19.000 0.009 0.000 0.827 503 A HN 0.551 nan 8.150 nan 0.000 0.450 504 T N 0.163 114.697 114.554 -0.033 0.000 2.821 504 T HA -0.035 4.318 4.350 0.004 0.000 0.267 504 T C 1.725 176.379 174.700 -0.076 0.000 1.046 504 T CA 1.412 63.474 62.100 -0.063 0.000 1.139 504 T CB -0.340 68.476 68.868 -0.088 0.000 0.871 504 T HN 0.376 nan 8.240 nan 0.000 0.454 505 L N 0.409 121.597 121.223 -0.058 0.000 2.291 505 L HA 0.044 4.386 4.340 0.004 0.000 0.214 505 L C 2.798 179.650 176.870 -0.030 0.000 1.120 505 L CA 0.752 55.562 54.840 -0.050 0.000 0.799 505 L CB -0.462 41.581 42.059 -0.027 0.000 0.925 505 L HN 0.236 nan 8.230 nan 0.000 0.446 506 A N -1.021 121.786 122.820 -0.022 0.000 1.911 506 A HA -0.098 4.224 4.320 0.004 0.000 0.212 506 A C 0.954 178.532 177.584 -0.010 0.000 1.189 506 A CA 0.356 52.387 52.037 -0.010 0.000 0.639 506 A CB -0.169 18.827 19.000 -0.006 0.000 0.839 506 A HN 0.282 nan 8.150 nan 0.000 0.449 507 D N -0.074 120.317 120.400 -0.016 0.000 2.352 507 D HA 0.290 4.932 4.640 0.004 0.000 0.245 507 D C -1.914 174.371 176.300 -0.026 0.000 1.224 507 D CA -2.211 51.782 54.000 -0.013 0.000 0.879 507 D CB 1.110 41.905 40.800 -0.008 0.000 1.057 507 D HN 0.009 nan 8.370 nan 0.000 0.491 508 P HA -0.149 nan 4.420 nan 0.000 0.219 508 P C 1.124 178.415 177.300 -0.016 0.000 1.146 508 P CA 0.941 64.037 63.100 -0.007 0.000 0.808 508 P CB 0.230 31.939 31.700 0.014 0.000 0.779 509 Q N -0.564 119.227 119.800 -0.015 0.000 2.137 509 Q HA -0.061 4.282 4.340 0.004 0.000 0.198 509 Q C 1.988 177.964 176.000 -0.041 0.000 0.960 509 Q CA 1.347 57.141 55.803 -0.016 0.000 0.847 509 Q CB -0.499 28.236 28.738 -0.005 0.000 0.915 509 Q HN 0.105 nan 8.270 nan 0.000 0.448 510 A N 0.714 123.501 122.820 -0.054 0.000 1.929 510 A HA -0.109 4.213 4.320 0.004 0.000 0.216 510 A C 1.991 179.483 177.584 -0.153 0.000 1.176 510 A CA 0.730 52.717 52.037 -0.083 0.000 0.628 510 A CB -0.660 18.300 19.000 -0.066 0.000 0.816 510 A HN 0.497 nan 8.150 nan 0.000 0.444 511 L N -0.178 120.936 121.223 -0.181 0.000 2.017 511 L HA -0.216 4.127 4.340 0.004 0.000 0.208 511 L C 2.345 178.925 176.870 -0.483 0.000 1.073 511 L CA 1.577 56.203 54.840 -0.357 0.000 0.745 511 L CB -0.439 41.453 42.059 -0.278 0.000 0.894 511 L HN 0.513 nan 8.230 nan 0.000 0.432 512 N N -0.593 117.991 118.700 -0.194 0.000 2.223 512 N HA -0.198 4.545 4.740 0.004 0.000 0.185 512 N C 1.696 177.182 175.510 -0.040 0.000 1.016 512 N CA 0.745 53.778 53.050 -0.028 0.000 0.863 512 N CB 0.105 38.630 38.487 0.064 0.000 0.983 512 N HN 0.166 nan 8.380 nan 0.000 0.429 513 K N 1.342 121.693 120.400 -0.082 0.000 2.097 513 K HA -0.037 4.285 4.320 0.004 0.000 0.206 513 K C 2.018 178.558 176.600 -0.100 0.000 1.049 513 K CA 0.488 56.738 56.287 -0.063 0.000 0.933 513 K CB -0.619 31.844 32.500 -0.062 0.000 0.717 513 K HN 0.011 nan 8.250 nan 0.000 0.442 514 V N 0.989 120.777 119.914 -0.210 0.000 2.255 514 V HA -0.251 3.872 4.120 0.004 0.000 0.247 514 V C 2.195 178.188 176.094 -0.169 0.000 1.051 514 V CA 1.735 63.879 62.300 -0.259 0.000 1.018 514 V CB -0.586 30.998 31.823 -0.399 0.000 0.641 514 V HN 0.065 nan 8.190 nan 0.000 0.445 515 F N 0.493 120.393 119.950 -0.083 0.000 2.126 515 F HA -0.164 4.366 4.527 0.004 0.000 0.299 515 F C 2.436 178.209 175.800 -0.045 0.000 1.096 515 F CA 1.668 59.626 58.000 -0.071 0.000 1.255 515 F CB -1.062 37.915 39.000 -0.038 0.000 0.997 515 F HN 0.177 nan 8.300 nan 0.000 0.479 516 E N 0.652 120.942 120.200 0.151 0.000 2.049 516 E HA -0.211 4.142 4.350 0.004 0.000 0.198 516 E C 2.276 178.927 176.600 0.084 0.000 1.007 516 E CA 1.582 58.039 56.400 0.097 0.000 0.809 516 E CB -0.510 29.225 29.700 0.060 0.000 0.749 516 E HN 0.385 nan 8.360 nan 0.000 0.450 517 I N -0.186 120.405 120.570 0.035 0.000 2.226 517 I HA -0.269 3.904 4.170 0.004 0.000 0.245 517 I C 1.766 177.900 176.117 0.029 0.000 1.100 517 I CA 0.514 61.825 61.300 0.018 0.000 1.374 517 I CB -0.169 37.776 38.000 -0.092 0.000 1.057 517 I HN 0.171 nan 8.210 nan 0.000 0.413 518 L N 0.118 121.301 121.223 -0.065 0.000 2.056 518 L HA -0.146 4.197 4.340 0.004 0.000 0.207 518 L C 2.510 179.489 176.870 0.181 0.000 1.078 518 L CA 1.575 56.326 54.840 -0.149 0.000 0.749 518 L CB -1.096 40.703 42.059 -0.433 0.000 0.901 518 L HN 0.136 nan 8.230 nan 0.000 0.433 519 R N -0.428 120.168 120.500 0.161 0.000 2.117 519 R HA -0.195 4.148 4.340 0.004 0.000 0.243 519 R C 2.026 178.430 176.300 0.173 0.000 1.143 519 R CA 1.561 57.760 56.100 0.164 0.000 0.968 519 R CB -0.240 30.126 30.300 0.109 0.000 0.863 519 R HN 0.396 nan 8.270 nan 0.000 0.444 520 A N -0.311 122.631 122.820 0.204 0.000 2.119 520 A HA -0.098 4.225 4.320 0.004 0.000 0.217 520 A C 0.450 178.034 177.584 0.000 0.000 1.153 520 A CA 1.053 53.158 52.037 0.113 0.000 0.692 520 A CB -0.145 18.926 19.000 0.118 0.000 0.799 520 A HN 0.399 nan 8.150 nan 0.000 0.458 521 H N -1.163 117.993 119.070 0.144 0.000 2.467 521 H HA 0.326 4.884 4.556 0.004 0.000 0.275 521 H C 1.479 176.953 175.328 0.243 0.000 1.131 521 H CA 0.020 56.178 56.048 0.184 0.000 0.989 521 H CB 0.129 30.020 29.762 0.216 0.000 1.696 521 H HN 0.287 nan 8.280 nan 0.000 0.574 522 S N 0.756 116.614 115.700 0.263 0.000 2.409 522 S HA -0.293 4.180 4.470 0.004 0.000 0.237 522 S C 2.100 176.703 174.600 0.005 0.000 1.060 522 S CA 1.780 60.067 58.200 0.145 0.000 1.052 522 S CB -0.121 63.128 63.200 0.081 0.000 0.871 522 S HN 0.538 nan 8.310 nan 0.000 0.465 523 N N 0.923 119.639 118.700 0.027 0.000 2.272 523 N HA 0.006 4.748 4.740 0.004 0.000 0.185 523 N C 1.200 176.683 175.510 -0.045 0.000 1.014 523 N CA 0.827 53.868 53.050 -0.015 0.000 0.870 523 N CB -0.270 38.216 38.487 -0.001 0.000 0.975 523 N HN 0.427 nan 8.380 nan 0.000 0.433 524 L N -1.662 119.551 121.223 -0.017 0.000 2.585 524 L HA 0.277 4.620 4.340 0.004 0.000 0.226 524 L C 2.102 178.799 176.870 -0.288 0.000 1.113 524 L CA 0.092 54.913 54.840 -0.033 0.000 0.876 524 L CB -0.122 42.027 42.059 0.150 0.000 1.072 524 L HN 0.089 nan 8.230 nan 0.000 0.468 525 G N 0.633 108.976 108.800 -0.763 0.000 2.440 525 G HA2 -0.313 3.650 3.960 0.004 0.000 0.218 525 G HA3 -0.313 3.650 3.960 0.004 0.000 0.218 525 G C 1.697 176.216 174.900 -0.635 0.000 1.154 525 G CA 0.852 45.021 45.100 -1.551 0.000 0.767 525 G HN 0.440 nan 8.290 nan 0.000 0.552 526 A N -0.065 122.554 122.820 -0.335 0.000 2.178 526 A HA 0.080 4.403 4.320 0.004 0.000 0.218 526 A C 2.302 179.839 177.584 -0.078 0.000 1.157 526 A CA 1.280 53.221 52.037 -0.159 0.000 0.689 526 A CB -0.188 18.750 19.000 -0.103 0.000 0.787 526 A HN 0.408 nan 8.150 nan 0.000 0.465 527 R N -2.261 118.196 120.500 -0.072 0.000 2.476 527 R HA 0.321 4.664 4.340 0.004 0.000 0.276 527 R C -0.735 175.618 176.300 0.088 0.000 0.941 527 R CA -0.215 55.904 56.100 0.031 0.000 1.088 527 R CB 0.447 30.776 30.300 0.048 0.000 1.216 527 R HN 0.355 nan 8.270 nan 0.000 0.533 528 L N 0.784 122.056 121.223 0.082 0.000 2.356 528 L HA 0.426 4.769 4.340 0.004 0.000 0.277 528 L C -1.029 175.953 176.870 0.186 0.000 0.996 528 L CA -0.048 54.907 54.840 0.191 0.000 0.822 528 L CB 2.160 44.430 42.059 0.352 0.000 1.256 528 L HN -0.154 nan 8.230 nan 0.000 0.413 529 T N 6.102 120.721 114.554 0.109 0.000 2.771 529 T HA 0.534 4.887 4.350 0.004 0.000 0.281 529 T C -0.110 174.614 174.700 0.039 0.000 0.982 529 T CA -0.347 61.779 62.100 0.044 0.000 0.978 529 T CB 0.774 69.618 68.868 -0.041 0.000 0.930 529 T HN 0.433 nan 8.240 nan 0.000 0.447 530 L N 3.490 124.731 121.223 0.031 0.000 2.305 530 L HA 0.419 4.762 4.340 0.004 0.000 0.281 530 L C 0.584 177.436 176.870 -0.031 0.000 1.085 530 L CA -0.413 54.431 54.840 0.006 0.000 0.813 530 L CB 0.713 42.772 42.059 -0.000 0.000 1.157 530 L HN 0.574 nan 8.230 nan 0.000 0.436 531 E N 4.400 124.598 120.200 -0.003 0.000 2.176 531 E HA 0.501 4.854 4.350 0.004 0.000 0.267 531 E C -1.031 175.579 176.600 0.017 0.000 0.893 531 E CA -0.506 55.897 56.400 0.006 0.000 0.761 531 E CB 2.491 32.236 29.700 0.076 0.000 1.133 531 E HN 0.426 nan 8.360 nan 0.000 0.409 532 I N 1.790 122.368 120.570 0.012 0.000 2.377 532 I HA 0.280 4.452 4.170 0.004 0.000 0.293 532 I C 0.851 177.001 176.117 0.054 0.000 0.987 532 I CA -0.724 60.591 61.300 0.026 0.000 1.185 532 I CB 1.655 39.665 38.000 0.018 0.000 1.341 532 I HN 0.525 nan 8.210 nan 0.000 0.455 533 G N 3.528 112.364 108.800 0.060 0.000 2.380 533 G HA2 -0.009 3.954 3.960 0.004 0.000 0.242 533 G HA3 -0.009 3.954 3.960 0.004 0.000 0.242 533 G C 0.705 175.661 174.900 0.092 0.000 1.298 533 G CA -0.204 44.945 45.100 0.080 0.000 0.878 533 G HN 0.884 nan 8.290 nan 0.000 0.542 534 E N 1.154 121.434 120.200 0.133 0.000 2.171 534 E HA -0.211 4.141 4.350 0.004 0.000 0.197 534 E C 2.063 178.721 176.600 0.097 0.000 0.997 534 E CA 1.456 57.945 56.400 0.148 0.000 0.810 534 E CB 0.186 30.004 29.700 0.196 0.000 0.738 534 E HN 0.740 nan 8.360 nan 0.000 0.467 535 E N 0.186 120.434 120.200 0.079 0.000 2.511 535 E HA -0.146 4.206 4.350 0.004 0.000 0.196 535 E C 0.693 177.320 176.600 0.045 0.000 1.066 535 E CA 0.595 57.030 56.400 0.059 0.000 0.871 535 E CB 0.163 29.896 29.700 0.056 0.000 0.863 535 E HN 0.394 nan 8.360 nan 0.000 0.520 536 Q N 0.532 120.359 119.800 0.046 0.000 2.112 536 Q HA 0.339 4.682 4.340 0.004 0.000 0.222 536 Q C -0.034 175.986 176.000 0.033 0.000 0.798 536 Q CA -0.276 55.546 55.803 0.032 0.000 1.060 536 Q CB 1.071 29.824 28.738 0.024 0.000 1.184 536 Q HN 0.192 nan 8.270 nan 0.000 0.475 537 L N 3.333 124.584 121.223 0.046 0.000 2.462 537 L HA 0.145 4.487 4.340 0.004 0.000 0.272 537 L C -1.818 175.075 176.870 0.039 0.000 1.166 537 L CA -1.302 53.567 54.840 0.048 0.000 0.880 537 L CB 0.032 42.131 42.059 0.065 0.000 1.142 537 L HN -0.005 nan 8.230 nan 0.000 0.473 538 P HA 0.084 nan 4.420 nan 0.000 0.286 538 P C -0.934 176.388 177.300 0.036 0.000 1.293 538 P CA -0.753 62.365 63.100 0.030 0.000 0.770 538 P CB 0.283 32.001 31.700 0.029 0.000 1.206 539 E N -0.159 120.061 120.200 0.033 0.000 2.413 539 E HA -0.061 4.291 4.350 0.004 0.000 0.263 539 E C 0.560 177.184 176.600 0.040 0.000 1.015 539 E CA -0.135 56.286 56.400 0.035 0.000 0.916 539 E CB 0.110 29.828 29.700 0.030 0.000 0.947 539 E HN 0.296 nan 8.360 nan 0.000 0.440 540 Q N 1.474 121.301 119.800 0.045 0.000 2.290 540 Q HA -0.297 4.046 4.340 0.004 0.000 0.211 540 Q C 2.041 178.064 176.000 0.038 0.000 0.991 540 Q CA 2.048 57.879 55.803 0.048 0.000 0.893 540 Q CB -0.270 28.501 28.738 0.055 0.000 0.913 540 Q HN 0.778 nan 8.270 nan 0.000 0.428 541 A N 0.083 122.923 122.820 0.034 0.000 1.855 541 A HA -0.127 4.195 4.320 0.004 0.000 0.215 541 A C 2.300 179.902 177.584 0.030 0.000 1.191 541 A CA 1.354 53.408 52.037 0.029 0.000 0.613 541 A CB -0.673 18.343 19.000 0.026 0.000 0.829 541 A HN 0.217 nan 8.150 nan 0.000 0.442 542 V N -0.184 119.751 119.914 0.034 0.000 2.343 542 V HA -0.211 3.911 4.120 0.004 0.000 0.247 542 V C 2.498 178.620 176.094 0.046 0.000 1.051 542 V CA 1.863 64.188 62.300 0.042 0.000 1.036 542 V CB -0.773 31.075 31.823 0.041 0.000 0.654 542 V HN 0.566 nan 8.190 nan 0.000 0.451 543 L N 0.525 121.773 121.223 0.040 0.000 2.013 543 L HA -0.228 4.115 4.340 0.004 0.000 0.212 543 L C 2.439 179.328 176.870 0.031 0.000 1.073 543 L CA 2.533 57.396 54.840 0.038 0.000 0.753 543 L CB -0.752 41.330 42.059 0.038 0.000 0.890 543 L HN 0.480 nan 8.230 nan 0.000 0.432 544 E N -1.289 118.927 120.200 0.026 0.000 2.077 544 E HA -0.297 4.056 4.350 0.004 0.000 0.193 544 E C 2.237 178.843 176.600 0.010 0.000 0.989 544 E CA 1.402 57.811 56.400 0.015 0.000 0.800 544 E CB -0.201 29.508 29.700 0.013 0.000 0.746 544 E HN 0.685 nan 8.360 nan 0.000 0.452 545 Q N 0.108 119.918 119.800 0.016 0.000 2.172 545 Q HA -0.124 4.219 4.340 0.004 0.000 0.200 545 Q C 2.277 178.286 176.000 0.015 0.000 0.964 545 Q CA 0.623 56.430 55.803 0.007 0.000 0.855 545 Q CB -0.034 28.711 28.738 0.013 0.000 0.918 545 Q HN 0.378 nan 8.270 nan 0.000 0.444 546 L N 1.070 122.326 121.223 0.054 0.000 1.989 546 L HA -0.170 4.173 4.340 0.004 0.000 0.211 546 L C 2.487 179.398 176.870 0.068 0.000 1.071 546 L CA 2.561 57.464 54.840 0.105 0.000 0.749 546 L CB -1.264 40.859 42.059 0.107 0.000 0.890 546 L HN 0.482 nan 8.230 nan 0.000 0.431 547 T N -2.360 112.214 114.554 0.034 0.000 2.915 547 T HA -0.235 4.118 4.350 0.004 0.000 0.269 547 T C 1.982 176.681 174.700 -0.000 0.000 1.071 547 T CA 1.209 63.318 62.100 0.016 0.000 1.132 547 T CB -0.437 68.428 68.868 -0.005 0.000 0.878 547 T HN 0.527 nan 8.240 nan 0.000 0.479 548 R N 0.454 120.945 120.500 -0.015 0.000 2.066 548 R HA 0.037 4.379 4.340 0.004 0.000 0.232 548 R C 2.579 178.839 176.300 -0.066 0.000 1.131 548 R CA 0.924 57.003 56.100 -0.036 0.000 0.955 548 R CB -0.301 29.977 30.300 -0.038 0.000 0.851 548 R HN 0.221 nan 8.270 nan 0.000 0.432 549 R N 0.853 121.282 120.500 -0.118 0.000 2.081 549 R HA 0.031 4.374 4.340 0.004 0.000 0.235 549 R C 2.329 178.543 176.300 -0.143 0.000 1.131 549 R CA 1.548 57.496 56.100 -0.253 0.000 0.960 549 R CB -0.671 29.257 30.300 -0.620 0.000 0.856 549 R HN 0.294 nan 8.270 nan 0.000 0.436 550 L N -0.250 120.963 121.223 -0.017 0.000 2.042 550 L HA -0.184 4.159 4.340 0.004 0.000 0.210 550 L C 2.596 179.529 176.870 0.104 0.000 1.076 550 L CA 1.780 56.682 54.840 0.103 0.000 0.749 550 L CB -0.463 41.676 42.059 0.133 0.000 0.893 550 L HN 0.221 nan 8.230 nan 0.000 0.432 551 R N 0.696 121.220 120.500 0.039 0.000 2.096 551 R HA -0.186 4.157 4.340 0.004 0.000 0.235 551 R C 1.995 178.302 176.300 0.013 0.000 1.127 551 R CA 1.526 57.638 56.100 0.020 0.000 0.968 551 R CB -0.073 30.223 30.300 -0.007 0.000 0.861 551 R HN 0.388 nan 8.270 nan 0.000 0.440 552 E N 0.219 120.416 120.200 -0.004 0.000 2.204 552 E HA -0.130 4.222 4.350 0.004 0.000 0.194 552 E C 1.716 178.332 176.600 0.026 0.000 0.989 552 E CA 1.002 57.397 56.400 -0.009 0.000 0.824 552 E CB 0.071 29.745 29.700 -0.043 0.000 0.756 552 E HN 0.387 nan 8.360 nan 0.000 0.477 553 L N -0.933 120.339 121.223 0.083 0.000 2.509 553 L HA 0.151 4.494 4.340 0.004 0.000 0.222 553 L C 1.402 178.389 176.870 0.195 0.000 1.123 553 L CA 0.427 55.382 54.840 0.191 0.000 0.856 553 L CB 0.217 42.458 42.059 0.303 0.000 0.985 553 L HN 0.314 nan 8.230 nan 0.000 0.456 554 G N -0.464 108.388 108.800 0.088 0.000 2.141 554 G HA2 -0.275 3.687 3.960 0.004 0.000 0.231 554 G HA3 -0.275 3.687 3.960 0.004 0.000 0.231 554 G C 0.038 174.813 174.900 -0.208 0.000 0.984 554 G CA -0.469 44.584 45.100 -0.078 0.000 0.660 554 G HN 0.158 nan 8.290 nan 0.000 0.525 555 F N 1.824 121.782 119.950 0.014 0.000 2.425 555 F HA 0.662 5.192 4.527 0.004 0.000 0.331 555 F C 1.055 176.852 175.800 -0.005 0.000 1.085 555 F CA -0.027 57.982 58.000 0.015 0.000 1.028 555 F CB 1.889 40.910 39.000 0.034 0.000 1.177 555 F HN 0.235 nan 8.300 nan 0.000 0.487 556 S N 2.465 118.250 115.700 0.141 0.000 2.681 556 S HA 0.827 5.299 4.470 0.004 0.000 0.299 556 S C -1.248 173.356 174.600 0.006 0.000 1.113 556 S CA -0.761 57.460 58.200 0.036 0.000 1.013 556 S CB 2.027 65.217 63.200 -0.017 0.000 1.076 556 S HN 0.578 nan 8.310 nan 0.000 0.534 557 L N 0.853 122.034 121.223 -0.069 0.000 2.381 557 L HA 0.817 5.160 4.340 0.004 0.000 0.268 557 L C -0.727 176.000 176.870 -0.240 0.000 0.997 557 L CA 0.088 54.862 54.840 -0.109 0.000 0.818 557 L CB 2.114 44.143 42.059 -0.050 0.000 1.310 557 L HN 0.890 nan 8.230 nan 0.000 0.416 558 S N 3.162 118.679 115.700 -0.305 0.000 2.632 558 S HA 0.789 5.262 4.470 0.004 0.000 0.289 558 S C -1.447 173.037 174.600 -0.192 0.000 1.115 558 S CA -0.525 57.417 58.200 -0.429 0.000 0.889 558 S CB 1.776 64.343 63.200 -1.056 0.000 1.116 558 S HN 0.458 nan 8.310 nan 0.000 0.486 559 L N 2.341 123.485 121.223 -0.133 0.000 2.325 559 L HA 0.564 4.907 4.340 0.004 0.000 0.278 559 L C 0.128 177.057 176.870 0.098 0.000 1.023 559 L CA -0.017 54.816 54.840 -0.012 0.000 0.811 559 L CB 1.439 43.472 42.059 -0.042 0.000 1.249 559 L HN 0.787 nan 8.230 nan 0.000 0.431 560 Q N 1.823 121.710 119.800 0.145 0.000 2.552 560 Q HA 0.668 5.011 4.340 0.004 0.000 0.289 560 Q C -0.630 175.492 176.000 0.204 0.000 1.097 560 Q CA -0.938 54.983 55.803 0.196 0.000 0.812 560 Q CB 1.388 30.233 28.738 0.178 0.000 1.460 560 Q HN 0.429 nan 8.270 nan 0.000 0.452 561 R N -0.446 120.175 120.500 0.202 0.000 3.516 561 R HA -0.201 4.142 4.340 0.004 0.000 0.271 561 R C -1.018 175.431 176.300 0.249 0.000 1.098 561 R CA 0.505 56.720 56.100 0.192 0.000 0.732 561 R CB -2.003 28.375 30.300 0.132 0.000 1.152 561 R HN 0.546 nan 8.270 nan 0.000 0.455 562 F N 0.044 120.062 119.950 0.112 0.000 2.443 562 F HA 0.407 4.936 4.527 0.004 0.000 0.353 562 F C 1.321 177.174 175.800 0.089 0.000 1.101 562 F CA 0.127 58.164 58.000 0.062 0.000 1.226 562 F CB 1.199 40.206 39.000 0.011 0.000 1.140 562 F HN 0.063 nan 8.300 nan 0.000 0.557 563 G N 2.450 110.869 108.800 -0.635 0.000 3.969 563 G HA2 0.387 4.349 3.960 0.004 0.000 0.291 563 G HA3 0.387 4.349 3.960 0.004 0.000 0.291 563 G C 0.720 175.205 174.900 -0.693 0.000 1.016 563 G CA -0.019 44.836 45.100 -0.408 0.000 0.819 563 G HN 1.539 nan 8.290 nan 0.000 0.493 564 G N 0.656 108.387 108.800 -1.783 0.000 2.160 564 G HA2 -0.295 3.668 3.960 0.004 0.000 0.251 564 G HA3 -0.295 3.668 3.960 0.004 0.000 0.251 564 G C 0.504 174.992 174.900 -0.686 0.000 1.008 564 G CA -0.170 44.189 45.100 -1.234 0.000 0.724 564 G HN 0.578 nan 8.290 nan 0.000 0.514 565 R N -0.106 120.045 120.500 -0.582 0.000 3.710 565 R HA 0.386 4.729 4.340 0.004 0.000 0.201 565 R C 1.006 177.292 176.300 -0.023 0.000 1.641 565 R CA -0.531 55.465 56.100 -0.174 0.000 1.390 565 R CB -0.344 29.902 30.300 -0.090 0.000 1.341 565 R HN 0.272 nan 8.270 nan 0.000 0.728 566 F N 0.184 120.231 119.950 0.162 0.000 2.293 566 F HA -0.172 4.357 4.527 0.003 0.000 0.300 566 F C 2.503 178.389 175.800 0.142 0.000 1.086 566 F CA 1.306 59.431 58.000 0.209 0.000 1.375 566 F CB -0.100 39.000 39.000 0.166 0.000 1.045 566 F HN 0.330 nan 8.300 nan 0.000 0.516 567 S N -1.372 114.484 115.700 0.260 0.000 2.555 567 S HA -0.130 4.343 4.470 0.004 0.000 0.230 567 S C 1.669 176.350 174.600 0.135 0.000 0.978 567 S CA 0.714 59.013 58.200 0.164 0.000 0.934 567 S CB -0.301 62.964 63.200 0.109 0.000 0.766 567 S HN 0.300 nan 8.310 nan 0.000 0.533 568 M N 0.555 120.240 119.600 0.142 0.000 2.567 568 M HA 0.416 4.898 4.480 0.004 0.000 0.261 568 M C 1.367 177.749 176.300 0.137 0.000 1.180 568 M CA 0.550 55.918 55.300 0.112 0.000 1.143 568 M CB 0.053 32.702 32.600 0.083 0.000 1.319 568 M HN 0.233 nan 8.290 nan 0.000 0.490 569 I N -1.474 119.213 120.570 0.196 0.000 2.385 569 I HA 0.236 4.408 4.170 0.004 0.000 0.244 569 I C 2.015 178.247 176.117 0.193 0.000 1.089 569 I CA 1.370 62.791 61.300 0.202 0.000 1.410 569 I CB -1.824 36.341 38.000 0.274 0.000 1.117 569 I HN 0.397 nan 8.210 nan 0.000 0.429 570 G N 3.152 112.102 108.800 0.251 0.000 3.879 570 G HA2 -0.407 3.556 3.960 0.004 0.000 0.318 570 G HA3 -0.407 3.556 3.960 0.004 0.000 0.318 570 G C 0.758 175.780 174.900 0.204 0.000 1.344 570 G CA 0.587 45.813 45.100 0.210 0.000 1.024 570 G HN 0.510 nan 8.290 nan 0.000 0.681 571 N N 2.571 121.348 118.700 0.128 0.000 2.680 571 N HA 0.088 4.830 4.740 0.004 0.000 0.197 571 N C 1.946 177.480 175.510 0.039 0.000 1.288 571 N CA 1.383 54.480 53.050 0.077 0.000 0.924 571 N CB -0.210 38.305 38.487 0.046 0.000 1.025 571 N HN 0.822 nan 8.380 nan 0.000 0.447 572 L N 1.032 122.308 121.223 0.089 0.000 2.054 572 L HA -0.283 4.060 4.340 0.004 0.000 0.220 572 L C 2.297 179.074 176.870 -0.156 0.000 1.081 572 L CA 2.029 56.881 54.840 0.021 0.000 0.780 572 L CB -1.195 40.968 42.059 0.173 0.000 0.893 572 L HN 0.313 nan 8.230 nan 0.000 0.438 573 A N -0.790 121.845 122.820 -0.308 0.000 2.032 573 A HA -0.240 4.083 4.320 0.004 0.000 0.221 573 A C 2.306 179.760 177.584 -0.217 0.000 1.165 573 A CA 2.094 53.873 52.037 -0.430 0.000 0.645 573 A CB -0.553 18.167 19.000 -0.466 0.000 0.807 573 A HN 0.657 nan 8.150 nan 0.000 0.453 574 R N -0.891 119.533 120.500 -0.125 0.000 2.290 574 R HA 0.314 4.656 4.340 0.004 0.000 0.197 574 R C 1.448 177.707 176.300 -0.069 0.000 0.913 574 R CA 0.144 56.194 56.100 -0.082 0.000 1.040 574 R CB -0.121 30.151 30.300 -0.047 0.000 0.992 574 R HN 0.449 nan 8.270 nan 0.000 0.500 575 L N 0.365 121.545 121.223 -0.072 0.000 2.217 575 L HA 0.082 4.425 4.340 0.004 0.000 0.211 575 L C 1.090 177.920 176.870 -0.068 0.000 1.107 575 L CA 0.794 55.600 54.840 -0.056 0.000 0.783 575 L CB -0.605 41.426 42.059 -0.047 0.000 0.919 575 L HN 0.382 nan 8.230 nan 0.000 0.442 576 G N 1.629 110.376 108.800 -0.089 0.000 2.366 576 G HA2 -0.276 3.686 3.960 0.004 0.000 0.299 576 G HA3 -0.276 3.686 3.960 0.004 0.000 0.299 576 G C 0.177 175.023 174.900 -0.090 0.000 1.020 576 G CA -0.046 45.000 45.100 -0.089 0.000 1.026 576 G HN 0.224 nan 8.290 nan 0.000 0.512 577 L N -0.882 120.277 121.223 -0.106 0.000 2.473 577 L HA 0.379 4.722 4.340 0.004 0.000 0.268 577 L C 2.025 178.810 176.870 -0.141 0.000 1.215 577 L CA 0.077 54.838 54.840 -0.132 0.000 0.823 577 L CB 0.468 42.437 42.059 -0.149 0.000 1.099 577 L HN 0.318 nan 8.230 nan 0.000 0.483 578 A N 2.166 124.862 122.820 -0.207 0.000 1.898 578 A HA 0.016 4.339 4.320 0.004 0.000 0.214 578 A C 0.237 177.800 177.584 -0.035 0.000 1.183 578 A CA 1.303 53.247 52.037 -0.154 0.000 0.622 578 A CB -0.088 18.783 19.000 -0.216 0.000 0.824 578 A HN 0.749 nan 8.150 nan 0.000 0.444 579 Y N -4.333 115.951 120.300 -0.027 0.000 2.713 579 Y HA 0.687 5.240 4.550 0.005 0.000 0.335 579 Y C -1.366 174.505 175.900 -0.047 0.000 1.222 579 Y CA -2.056 56.036 58.100 -0.013 0.000 1.061 579 Y CB 0.539 39.047 38.460 0.079 0.000 1.314 579 Y HN -0.051 nan 8.280 nan 0.000 0.453 580 L N 2.364 123.710 121.223 0.205 0.000 2.356 580 L HA 0.560 4.902 4.340 0.004 0.000 0.277 580 L C -0.710 176.298 176.870 0.228 0.000 0.996 580 L CA -0.934 53.937 54.840 0.052 0.000 0.822 580 L CB 2.113 43.991 42.059 -0.301 0.000 1.256 580 L HN 0.593 nan 8.230 nan 0.000 0.413 581 K N 3.732 124.304 120.400 0.287 0.000 2.227 581 K HA 0.444 4.767 4.320 0.004 0.000 0.280 581 K C -0.549 176.202 176.600 0.251 0.000 1.041 581 K CA -0.762 55.673 56.287 0.247 0.000 0.905 581 K CB 1.474 34.128 32.500 0.255 0.000 1.068 581 K HN 0.340 nan 8.250 nan 0.000 0.470 582 I N 2.801 123.503 120.570 0.221 0.000 2.496 582 I HA -0.024 4.149 4.170 0.004 0.000 0.285 582 I C 0.572 176.835 176.117 0.243 0.000 1.080 582 I CA -0.335 61.111 61.300 0.242 0.000 1.404 582 I CB 0.483 38.588 38.000 0.175 0.000 1.403 582 I HN 0.647 nan 8.210 nan 0.000 0.539 583 D N 4.168 124.750 120.400 0.303 0.000 2.493 583 D HA 0.080 4.722 4.640 0.004 0.000 0.240 583 D C 1.542 177.945 176.300 0.172 0.000 1.142 583 D CA 0.536 54.676 54.000 0.233 0.000 0.872 583 D CB 0.999 41.935 40.800 0.227 0.000 1.173 583 D HN 0.753 nan 8.370 nan 0.000 0.467 584 G N 2.150 110.996 108.800 0.077 0.000 2.479 584 G HA2 -0.311 3.651 3.960 0.004 0.000 0.220 584 G HA3 -0.311 3.651 3.960 0.004 0.000 0.220 584 G C 1.590 176.463 174.900 -0.045 0.000 1.115 584 G CA 0.992 46.114 45.100 0.037 0.000 0.757 584 G HN 0.583 nan 8.290 nan 0.000 0.560 585 S N -0.112 115.487 115.700 -0.168 0.000 2.419 585 S HA -0.147 4.326 4.470 0.004 0.000 0.235 585 S C 1.984 176.348 174.600 -0.394 0.000 1.019 585 S CA 1.235 59.217 58.200 -0.365 0.000 0.982 585 S CB -0.560 62.291 63.200 -0.581 0.000 0.789 585 S HN 0.466 nan 8.310 nan 0.000 0.490 586 Y N 0.607 120.888 120.300 -0.033 0.000 2.523 586 Y HA 0.376 4.928 4.550 0.004 0.000 0.279 586 Y C 1.973 177.898 175.900 0.041 0.000 1.139 586 Y CA -0.310 57.805 58.100 0.024 0.000 1.296 586 Y CB -0.069 38.452 38.460 0.101 0.000 1.045 586 Y HN 0.273 nan 8.280 nan 0.000 0.538 587 I N -0.459 120.194 120.570 0.139 0.000 2.927 587 I HA -0.007 4.166 4.170 0.004 0.000 0.268 587 I C 1.162 177.315 176.117 0.061 0.000 1.153 587 I CA 0.219 61.586 61.300 0.110 0.000 1.459 587 I CB -0.717 37.344 38.000 0.102 0.000 1.149 587 I HN -0.008 nan 8.210 nan 0.000 0.443 588 R N 2.284 122.795 120.500 0.018 0.000 2.486 588 R HA 0.111 4.454 4.340 0.004 0.000 0.303 588 R C 0.883 177.184 176.300 0.001 0.000 0.958 588 R CA 0.975 57.071 56.100 -0.008 0.000 1.077 588 R CB 0.132 30.401 30.300 -0.052 0.000 0.921 588 R HN 0.361 nan 8.270 nan 0.000 0.406 589 A N 4.041 126.865 122.820 0.006 0.000 2.847 589 A HA -0.219 4.103 4.320 0.004 0.000 0.263 589 A C 1.054 178.658 177.584 0.034 0.000 1.391 589 A CA 0.952 52.995 52.037 0.011 0.000 0.866 589 A CB -2.224 16.773 19.000 -0.004 0.000 1.057 589 A HN 0.951 nan 8.150 nan 0.000 0.673 590 I N 0.369 120.970 120.570 0.051 0.000 2.567 590 I HA -0.215 3.958 4.170 0.004 0.000 0.257 590 I C 1.979 178.133 176.117 0.062 0.000 1.184 590 I CA 2.031 63.376 61.300 0.074 0.000 1.451 590 I CB -0.108 37.947 38.000 0.091 0.000 1.089 590 I HN 0.625 nan 8.210 nan 0.000 0.441 591 D N -0.266 120.161 120.400 0.045 0.000 2.347 591 D HA -0.199 4.444 4.640 0.004 0.000 0.215 591 D C 1.581 177.900 176.300 0.032 0.000 0.976 591 D CA 0.808 54.830 54.000 0.037 0.000 0.884 591 D CB -0.095 40.721 40.800 0.028 0.000 0.915 591 D HN 0.487 nan 8.370 nan 0.000 0.526 592 Q N -0.467 119.352 119.800 0.032 0.000 2.185 592 Q HA 0.202 4.545 4.340 0.004 0.000 0.234 592 Q C -0.329 175.691 176.000 0.033 0.000 0.819 592 Q CA -0.006 55.813 55.803 0.026 0.000 0.961 592 Q CB 1.266 30.013 28.738 0.015 0.000 1.140 592 Q HN 0.233 nan 8.270 nan 0.000 0.492 593 E N -0.031 120.198 120.200 0.049 0.000 2.267 593 E HA 0.238 4.590 4.350 0.004 0.000 0.248 593 E C -0.184 176.468 176.600 0.087 0.000 0.899 593 E CA -0.143 56.295 56.400 0.064 0.000 0.764 593 E CB 1.589 31.330 29.700 0.068 0.000 1.227 593 E HN -0.014 nan 8.360 nan 0.000 0.421 594 S N 2.175 117.919 115.700 0.073 0.000 2.419 594 S HA -0.186 4.286 4.470 0.004 0.000 0.233 594 S C 1.600 176.262 174.600 0.104 0.000 1.016 594 S CA 1.464 59.709 58.200 0.076 0.000 0.974 594 S CB -0.097 63.135 63.200 0.053 0.000 0.786 594 S HN 0.695 nan 8.310 nan 0.000 0.492 595 D N 1.810 122.279 120.400 0.115 0.000 2.144 595 D HA -0.162 4.481 4.640 0.004 0.000 0.200 595 D C 1.538 178.000 176.300 0.271 0.000 0.978 595 D CA 0.983 55.065 54.000 0.137 0.000 0.833 595 D CB -0.295 40.567 40.800 0.103 0.000 0.961 595 D HN 0.325 nan 8.370 nan 0.000 0.470 596 K N 0.364 120.945 120.400 0.302 0.000 2.025 596 K HA -0.096 4.226 4.320 0.004 0.000 0.207 596 K C 2.557 179.329 176.600 0.286 0.000 1.049 596 K CA 0.904 57.418 56.287 0.379 0.000 0.933 596 K CB -0.082 32.589 32.500 0.285 0.000 0.714 596 K HN 0.061 nan 8.250 nan 0.000 0.438 597 R N 1.451 122.063 120.500 0.187 0.000 2.073 597 R HA -0.118 4.225 4.340 0.004 0.000 0.234 597 R C 2.232 178.611 176.300 0.131 0.000 1.134 597 R CA 1.238 57.417 56.100 0.132 0.000 0.952 597 R CB -0.285 30.073 30.300 0.095 0.000 0.850 597 R HN 0.128 nan 8.270 nan 0.000 0.433 598 L N -0.014 121.297 121.223 0.147 0.000 2.046 598 L HA -0.167 4.175 4.340 0.004 0.000 0.208 598 L C 2.469 179.458 176.870 0.199 0.000 1.077 598 L CA 1.032 55.954 54.840 0.136 0.000 0.747 598 L CB -0.545 41.578 42.059 0.108 0.000 0.896 598 L HN 0.215 nan 8.230 nan 0.000 0.432 599 F N 0.892 120.890 119.950 0.080 0.000 2.102 599 F HA -0.220 4.310 4.527 0.005 0.000 0.298 599 F C 2.315 178.148 175.800 0.056 0.000 1.105 599 F CA 1.322 59.368 58.000 0.077 0.000 1.239 599 F CB -0.189 38.910 39.000 0.164 0.000 0.991 599 F HN -0.100 nan 8.300 nan 0.000 0.474 600 I N 0.645 121.158 120.570 -0.095 0.000 2.394 600 I HA -0.223 3.950 4.170 0.004 0.000 0.251 600 I C 2.248 178.320 176.117 -0.076 0.000 1.136 600 I CA 1.105 62.287 61.300 -0.197 0.000 1.425 600 I CB -1.578 36.387 38.000 -0.057 0.000 1.079 600 I HN 0.276 nan 8.210 nan 0.000 0.425 601 E N 0.960 121.162 120.200 0.003 0.000 2.110 601 E HA -0.178 4.175 4.350 0.004 0.000 0.193 601 E C 2.327 178.946 176.600 0.031 0.000 0.988 601 E CA 1.388 57.803 56.400 0.025 0.000 0.804 601 E CB -0.095 29.629 29.700 0.041 0.000 0.745 601 E HN 0.500 nan 8.360 nan 0.000 0.458 602 A N 1.027 123.870 122.820 0.039 0.000 1.929 602 A HA -0.122 4.201 4.320 0.004 0.000 0.216 602 A C 2.136 179.768 177.584 0.078 0.000 1.176 602 A CA 0.791 52.870 52.037 0.070 0.000 0.628 602 A CB -0.433 18.648 19.000 0.134 0.000 0.816 602 A HN 0.120 nan 8.150 nan 0.000 0.444 603 I N -0.581 119.994 120.570 0.008 0.000 2.179 603 I HA -0.289 3.884 4.170 0.004 0.000 0.242 603 I C 2.763 178.988 176.117 0.181 0.000 1.088 603 I CA 1.873 63.252 61.300 0.131 0.000 1.357 603 I CB -0.336 37.626 38.000 -0.063 0.000 1.051 603 I HN 0.436 nan 8.210 nan 0.000 0.409 604 Q N 1.475 121.334 119.800 0.099 0.000 2.124 604 Q HA -0.235 4.108 4.340 0.004 0.000 0.202 604 Q C 2.157 178.239 176.000 0.137 0.000 0.977 604 Q CA 1.678 57.551 55.803 0.116 0.000 0.850 604 Q CB -0.293 28.488 28.738 0.071 0.000 0.901 604 Q HN 0.266 nan 8.270 nan 0.000 0.429 605 R N -0.624 119.937 120.500 0.101 0.000 2.080 605 R HA -0.160 4.182 4.340 0.004 0.000 0.236 605 R C 2.146 178.525 176.300 0.132 0.000 1.137 605 R CA 1.726 57.886 56.100 0.101 0.000 0.943 605 R CB -0.615 29.718 30.300 0.055 0.000 0.846 605 R HN 0.379 nan 8.270 nan 0.000 0.431 606 A N 0.432 123.308 122.820 0.094 0.000 1.877 606 A HA -0.143 4.180 4.320 0.004 0.000 0.216 606 A C 2.353 180.079 177.584 0.237 0.000 1.186 606 A CA 1.869 53.939 52.037 0.055 0.000 0.620 606 A CB -0.968 17.886 19.000 -0.242 0.000 0.822 606 A HN 0.552 nan 8.150 nan 0.000 0.443 607 A N -0.863 122.110 122.820 0.255 0.000 1.902 607 A HA -0.202 4.120 4.320 0.004 0.000 0.217 607 A C 1.997 179.659 177.584 0.131 0.000 1.181 607 A CA 2.166 54.328 52.037 0.209 0.000 0.623 607 A CB -0.969 18.151 19.000 0.200 0.000 0.818 607 A HN 0.834 nan 8.150 nan 0.000 0.443 608 H N 0.996 120.109 119.070 0.073 0.000 2.422 608 H HA -0.122 4.437 4.556 0.005 0.000 0.298 608 H C 2.153 177.500 175.328 0.031 0.000 1.098 608 H CA 2.170 58.241 56.048 0.039 0.000 1.315 608 H CB -0.113 29.672 29.762 0.038 0.000 1.382 608 H HN 0.527 nan 8.280 nan 0.000 0.523 609 S N 0.199 115.899 115.700 -0.000 0.000 2.522 609 S HA -0.052 4.420 4.470 0.004 0.000 0.227 609 S C 1.543 176.084 174.600 -0.098 0.000 0.986 609 S CA 0.622 58.789 58.200 -0.054 0.000 0.929 609 S CB -0.506 62.754 63.200 0.100 0.000 0.769 609 S HN 0.652 nan 8.310 nan 0.000 0.529 610 I N -2.575 117.926 120.570 -0.115 0.000 3.762 610 I HA 0.419 4.591 4.170 0.004 0.000 0.333 610 I C -0.354 175.657 176.117 -0.176 0.000 1.566 610 I CA -0.390 60.793 61.300 -0.194 0.000 1.129 610 I CB -0.286 37.497 38.000 -0.361 0.000 1.218 610 I HN -0.086 nan 8.210 nan 0.000 0.456 611 D N 2.485 122.777 120.400 -0.181 0.000 2.701 611 D HA -0.185 4.458 4.640 0.004 0.000 0.235 611 D C -0.374 175.852 176.300 -0.124 0.000 1.155 611 D CA 0.709 54.613 54.000 -0.161 0.000 0.649 611 D CB -0.181 40.528 40.800 -0.151 0.000 1.050 611 D HN 0.330 nan 8.370 nan 0.000 0.425 612 L N 1.481 122.651 121.223 -0.088 0.000 2.277 612 L HA 0.421 4.764 4.340 0.004 0.000 0.284 612 L C -2.156 174.702 176.870 -0.019 0.000 1.028 612 L CA -1.551 53.252 54.840 -0.062 0.000 0.835 612 L CB 1.141 43.169 42.059 -0.052 0.000 1.215 612 L HN -0.210 nan 8.230 nan 0.000 0.425 613 P HA 0.186 nan 4.420 nan 0.000 0.272 613 P C -1.007 176.366 177.300 0.122 0.000 1.223 613 P CA -0.387 62.706 63.100 -0.012 0.000 0.784 613 P CB 1.033 32.567 31.700 -0.276 0.000 0.923 614 L N 2.881 124.199 121.223 0.158 0.000 2.325 614 L HA 0.482 4.824 4.340 0.004 0.000 0.278 614 L C 0.292 177.255 176.870 0.155 0.000 1.023 614 L CA -0.237 54.696 54.840 0.154 0.000 0.811 614 L CB 0.921 43.057 42.059 0.128 0.000 1.249 614 L HN 0.290 nan 8.230 nan 0.000 0.431 615 I N 2.268 122.907 120.570 0.115 0.000 2.478 615 I HA 0.519 4.692 4.170 0.004 0.000 0.287 615 I C -0.257 175.894 176.117 0.055 0.000 1.042 615 I CA -0.786 60.532 61.300 0.031 0.000 1.067 615 I CB 1.976 39.925 38.000 -0.085 0.000 1.233 615 I HN 0.659 nan 8.210 nan 0.000 0.431 616 A N 6.306 129.150 122.820 0.040 0.000 2.362 616 A HA 0.454 4.777 4.320 0.004 0.000 0.276 616 A C -0.069 177.558 177.584 0.073 0.000 1.153 616 A CA -0.265 51.816 52.037 0.072 0.000 0.813 616 A CB 0.174 19.218 19.000 0.074 0.000 1.081 616 A HN 0.752 nan 8.150 nan 0.000 0.507 617 E N 1.014 121.272 120.200 0.098 0.000 2.250 617 E HA 0.504 4.857 4.350 0.004 0.000 0.269 617 E C 0.026 176.681 176.600 0.092 0.000 1.018 617 E CA -0.947 55.510 56.400 0.095 0.000 0.873 617 E CB 0.994 30.756 29.700 0.103 0.000 1.134 617 E HN 0.683 nan 8.360 nan 0.000 0.403 618 R N 0.494 121.049 120.500 0.090 0.000 3.532 618 R HA -0.153 4.190 4.340 0.004 0.000 0.284 618 R C -1.290 175.050 176.300 0.067 0.000 1.140 618 R CA -0.169 55.972 56.100 0.070 0.000 0.768 618 R CB -1.585 28.741 30.300 0.043 0.000 1.252 618 R HN 0.347 nan 8.270 nan 0.000 0.454 619 V N 1.692 121.670 119.914 0.107 0.000 2.439 619 V HA 0.049 4.172 4.120 0.004 0.000 0.271 619 V C 1.331 177.424 176.094 -0.002 0.000 1.040 619 V CA 0.666 63.023 62.300 0.097 0.000 1.002 619 V CB 1.376 33.340 31.823 0.235 0.000 1.000 619 V HN 0.375 nan 8.190 nan 0.000 0.477 620 E N 2.011 122.190 120.200 -0.035 0.000 2.514 620 E HA 0.158 4.511 4.350 0.004 0.000 0.215 620 E C 0.308 176.847 176.600 -0.101 0.000 0.946 620 E CA 0.073 56.426 56.400 -0.077 0.000 1.038 620 E CB 1.248 30.925 29.700 -0.039 0.000 1.069 620 E HN 0.639 nan 8.360 nan 0.000 0.503 621 T N 0.435 114.942 114.554 -0.079 0.000 2.900 621 T HA 0.115 4.468 4.350 0.004 0.000 0.295 621 T C 0.499 175.165 174.700 -0.056 0.000 1.044 621 T CA -0.584 61.479 62.100 -0.062 0.000 0.995 621 T CB 1.948 70.797 68.868 -0.031 0.000 1.072 621 T HN -0.138 nan 8.240 nan 0.000 0.473 622 E N 2.048 122.217 120.200 -0.051 0.000 2.110 622 E HA -0.082 4.270 4.350 0.004 0.000 0.193 622 E C 2.151 178.750 176.600 -0.001 0.000 0.988 622 E CA 1.387 57.770 56.400 -0.028 0.000 0.804 622 E CB -0.434 29.252 29.700 -0.024 0.000 0.745 622 E HN 0.857 nan 8.360 nan 0.000 0.458 623 G N 1.277 110.076 108.800 -0.002 0.000 2.418 623 G HA2 -0.280 3.683 3.960 0.004 0.000 0.217 623 G HA3 -0.280 3.683 3.960 0.004 0.000 0.217 623 G C 1.471 176.384 174.900 0.021 0.000 1.158 623 G CA 0.771 45.877 45.100 0.010 0.000 0.771 623 G HN 0.291 nan 8.290 nan 0.000 0.545 624 E N -0.279 119.934 120.200 0.021 0.000 2.077 624 E HA -0.097 4.256 4.350 0.004 0.000 0.193 624 E C 2.357 178.991 176.600 0.057 0.000 0.989 624 E CA 0.850 57.273 56.400 0.039 0.000 0.800 624 E CB -0.198 29.524 29.700 0.036 0.000 0.746 624 E HN 0.356 nan 8.360 nan 0.000 0.452 625 L N 1.138 122.400 121.223 0.065 0.000 2.046 625 L HA -0.190 4.153 4.340 0.004 0.000 0.208 625 L C 2.334 179.247 176.870 0.071 0.000 1.077 625 L CA 2.231 57.133 54.840 0.102 0.000 0.747 625 L CB -0.621 41.528 42.059 0.150 0.000 0.896 625 L HN 0.119 nan 8.230 nan 0.000 0.432 626 S N -1.663 114.067 115.700 0.050 0.000 2.383 626 S HA -0.141 4.332 4.470 0.004 0.000 0.227 626 S C 1.900 176.522 174.600 0.036 0.000 1.026 626 S CA 1.288 59.511 58.200 0.038 0.000 0.981 626 S CB -1.166 62.051 63.200 0.028 0.000 0.818 626 S HN 0.270 nan 8.310 nan 0.000 0.472 627 V N 2.242 122.180 119.914 0.039 0.000 2.358 627 V HA -0.107 4.015 4.120 0.004 0.000 0.246 627 V C 2.551 178.671 176.094 0.043 0.000 1.047 627 V CA 1.389 63.713 62.300 0.040 0.000 1.035 627 V CB -0.745 31.105 31.823 0.044 0.000 0.658 627 V HN 0.445 nan 8.190 nan 0.000 0.452 628 I N 0.068 120.668 120.570 0.050 0.000 2.208 628 I HA -0.203 3.970 4.170 0.004 0.000 0.245 628 I C 2.608 178.746 176.117 0.036 0.000 1.097 628 I CA 1.565 62.894 61.300 0.048 0.000 1.363 628 I CB -1.328 36.706 38.000 0.057 0.000 1.051 628 I HN 0.324 nan 8.210 nan 0.000 0.413 629 R N 0.625 121.145 120.500 0.033 0.000 2.080 629 R HA -0.185 4.157 4.340 0.004 0.000 0.236 629 R C 2.169 178.482 176.300 0.021 0.000 1.137 629 R CA 1.509 57.622 56.100 0.022 0.000 0.943 629 R CB -0.320 29.993 30.300 0.022 0.000 0.846 629 R HN 0.463 nan 8.270 nan 0.000 0.431 630 E N 0.195 120.409 120.200 0.023 0.000 2.160 630 E HA -0.200 4.152 4.350 0.004 0.000 0.195 630 E C 1.825 178.436 176.600 0.018 0.000 0.991 630 E CA 1.285 57.696 56.400 0.019 0.000 0.810 630 E CB -0.038 29.675 29.700 0.021 0.000 0.742 630 E HN 0.341 nan 8.360 nan 0.000 0.466 631 M N -0.918 118.697 119.600 0.024 0.000 2.595 631 M HA 0.065 4.547 4.480 0.004 0.000 0.248 631 M C 1.124 177.437 176.300 0.021 0.000 1.119 631 M CA 0.674 55.988 55.300 0.023 0.000 1.079 631 M CB 0.547 33.168 32.600 0.034 0.000 1.472 631 M HN 0.273 nan 8.290 nan 0.000 0.501 632 G N 1.649 110.464 108.800 0.024 0.000 2.160 632 G HA2 -0.228 3.734 3.960 0.004 0.000 0.251 632 G HA3 -0.228 3.734 3.960 0.004 0.000 0.251 632 G C 0.091 175.028 174.900 0.061 0.000 1.008 632 G CA -0.238 44.881 45.100 0.031 0.000 0.724 632 G HN 0.392 nan 8.290 nan 0.000 0.514 633 L N -1.449 119.810 121.223 0.061 0.000 2.476 633 L HA 0.230 4.573 4.340 0.004 0.000 0.264 633 L C 1.721 178.659 176.870 0.112 0.000 1.224 633 L CA -0.271 54.623 54.840 0.090 0.000 0.821 633 L CB 0.155 42.256 42.059 0.069 0.000 1.101 633 L HN 0.168 nan 8.230 nan 0.000 0.488 634 Y N 0.705 121.001 120.300 -0.007 0.000 2.262 634 Y HA 0.217 4.769 4.550 0.003 0.000 0.295 634 Y C 0.952 176.805 175.900 -0.078 0.000 1.121 634 Y CA 0.526 58.610 58.100 -0.027 0.000 1.144 634 Y CB 0.284 38.739 38.460 -0.008 0.000 1.043 634 Y HN 0.495 nan 8.280 nan 0.000 0.528 635 G N -0.224 108.473 108.800 -0.172 0.000 2.605 635 G HA2 0.553 4.516 3.960 0.004 0.000 0.296 635 G HA3 0.553 4.516 3.960 0.004 0.000 0.296 635 G C -1.921 172.844 174.900 -0.225 0.000 1.304 635 G CA -0.186 44.710 45.100 -0.340 0.000 0.941 635 G HN 0.417 nan 8.290 nan 0.000 0.475 636 V N -1.921 117.802 119.914 -0.319 0.000 2.971 636 V HA 0.869 4.991 4.120 0.004 0.000 0.309 636 V C -0.889 175.042 176.094 -0.271 0.000 1.130 636 V CA -0.948 61.215 62.300 -0.228 0.000 0.964 636 V CB 1.385 33.079 31.823 -0.216 0.000 1.029 636 V HN 1.009 nan 8.190 nan 0.000 0.427 637 Q N 1.419 121.209 119.800 -0.017 0.000 2.377 637 Q HA 0.781 5.123 4.340 0.004 0.000 0.279 637 Q C -0.515 175.628 176.000 0.238 0.000 1.049 637 Q CA 0.157 56.006 55.803 0.076 0.000 0.825 637 Q CB 2.441 31.187 28.738 0.014 0.000 1.401 637 Q HN 2.001 nan 8.270 nan 0.000 0.404 638 G N 1.349 110.319 108.800 0.284 0.000 2.356 638 G HA2 -0.072 3.891 3.960 0.004 0.000 0.300 638 G HA3 -0.072 3.891 3.960 0.004 0.000 0.300 638 G C -0.438 174.531 174.900 0.114 0.000 1.331 638 G CA -0.026 45.180 45.100 0.178 0.000 0.905 638 G HN 0.583 nan 8.290 nan 0.000 0.587 639 Q N -0.616 119.204 119.800 0.033 0.000 2.152 639 Q HA -0.108 4.235 4.340 0.004 0.000 0.206 639 Q C 2.487 178.418 176.000 -0.115 0.000 0.985 639 Q CA 2.712 58.508 55.803 -0.010 0.000 0.863 639 Q CB -0.319 28.411 28.738 -0.014 0.000 0.904 639 Q HN 0.774 nan 8.270 nan 0.000 0.422 640 L N -0.740 120.309 121.223 -0.290 0.000 2.127 640 L HA -0.104 4.239 4.340 0.004 0.000 0.211 640 L C 1.110 177.548 176.870 -0.719 0.000 1.089 640 L CA 1.717 56.196 54.840 -0.600 0.000 0.757 640 L CB -0.260 41.236 42.059 -0.939 0.000 0.899 640 L HN 0.320 nan 8.230 nan 0.000 0.434 641 F N -0.680 119.277 119.950 0.012 0.000 2.678 641 F HA 0.580 5.108 4.527 0.002 0.000 0.305 641 F C 1.088 176.913 175.800 0.041 0.000 1.090 641 F CA 0.092 58.099 58.000 0.011 0.000 1.272 641 F CB -0.067 38.923 39.000 -0.017 0.000 1.060 641 F HN 0.007 nan 8.300 nan 0.000 0.576 642 G N 0.735 109.621 108.800 0.144 0.000 2.653 642 G HA2 -0.019 3.944 3.960 0.004 0.000 0.656 642 G HA3 -0.019 3.944 3.960 0.004 0.000 0.656 642 G C -0.956 174.033 174.900 0.148 0.000 1.419 642 G CA -1.214 43.970 45.100 0.141 0.000 0.862 642 G HN 0.018 nan 8.290 nan 0.000 0.639 643 E N 1.390 121.665 120.200 0.125 0.000 2.371 643 E HA 0.346 4.698 4.350 0.004 0.000 0.257 643 E C -2.125 174.588 176.600 0.189 0.000 1.134 643 E CA -1.477 55.006 56.400 0.139 0.000 0.919 643 E CB 0.816 30.585 29.700 0.115 0.000 1.025 643 E HN 0.233 nan 8.360 nan 0.000 0.438 644 P HA -0.064 nan 4.420 nan 0.000 0.261 644 P C -0.962 176.529 177.300 0.317 0.000 1.183 644 P CA 0.771 64.066 63.100 0.326 0.000 0.761 644 P CB 0.212 32.130 31.700 0.363 0.000 0.785 645 K N 2.964 123.424 120.400 0.099 0.000 2.509 645 K HA 0.709 5.031 4.320 0.004 0.000 0.266 645 K C -3.274 172.968 176.600 -0.597 0.000 0.987 645 K CA -2.661 53.404 56.287 -0.370 0.000 0.868 645 K CB 1.121 33.511 32.500 -0.182 0.000 1.421 645 K HN -0.022 nan 8.250 nan 0.000 0.444 646 P HA 0.160 nan 4.420 nan 0.000 0.271 646 P C -0.930 176.386 177.300 0.027 0.000 1.244 646 P CA -0.129 62.731 63.100 -0.401 0.000 0.793 646 P CB 0.213 31.680 31.700 -0.387 0.000 0.984 647 W N -1.342 119.940 121.300 -0.030 0.000 2.943 647 W HA 0.327 4.989 4.660 0.004 0.000 0.405 647 W C -0.774 175.443 176.519 -0.503 0.000 0.560 647 W CA 0.339 57.514 57.345 -0.282 0.000 1.148 647 W CB -0.272 28.951 29.460 -0.395 0.000 1.310 647 W HN 0.531 nan 8.180 nan 0.000 0.587 648 G N 0.000 108.496 108.800 -0.507 0.000 5.446 648 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 648 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 648 G CA 0.000 44.619 45.100 -0.801 0.000 0.502 648 G HN 0.000 nan 8.290 nan 0.000 0.925