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 2wfx_1_B DATA FIRST_RESID 215 DATA SEQUENCE NcFCIQEVVS GLRQPVGALH SGDGSQRLFI LEKEGYVKIL TPEGEIFKEP DATA SEQUENCE YLDIHKLVQS GIKXXDERGL LSLAFHPNYK KNGKLYVSYT TNXXXXXXXX DATA SEQUENCE XDHILRVVEY TVSRKNPHQV DLRTARVFLE VAELHRKHLG GQLLFGPDGF DATA SEQUENCE LYIILGDGMI TLDDMEEMDG LSDFTGSVLR LDVDTDMcNV PYSIPRSNPH DATA SEQUENCE FNSTNQPPEV FAHGLHDPGR cAVDRHPTDI NINLTILcSD SNXXXRSSAR DATA SEQUENCE ILQIIKGKDY ESEPSLLEFK PFSNGPLVGG FVYRGcQSER LYGSYVFGDR DATA SEQUENCE NGNFLTLQQS PVTKQWQEKP LcLXXXXXXX XXXXXHILGF GEDELGEVYI DATA SEQUENCE LSSXXXXXXT HNGKLYKIVD PKRPLMPEEc RATVQPAQTL TSEcSRLcRN DATA SEQUENCE GYcTPTGKcc cSPGWEGDFc RTAKcEPAcR HGGVcVRPNK cLcXXXYLGP DATA SEQUENCE QcE 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 215 N HA 0.000 nan 4.740 nan 0.000 0.220 215 N C 0.000 175.457 175.510 -0.088 0.000 1.280 215 N CA 0.000 52.996 53.050 -0.090 0.000 0.885 215 N CB 0.000 38.460 38.487 -0.045 0.000 1.341 216 c N 1.570 120.086 118.600 -0.140 0.000 2.408 216 c HA 0.706 5.272 4.570 -0.006 0.000 0.321 216 c C -0.471 173.519 174.090 -0.166 0.000 1.245 216 c CA -0.796 55.490 56.329 -0.071 0.000 1.523 216 c CB -0.930 41.564 42.510 -0.028 0.000 2.178 216 c HN 0.264 nan 8.230 nan 0.000 0.488 217 F N 2.678 122.595 119.950 -0.055 0.000 2.368 217 F HA 0.592 5.116 4.527 -0.006 0.000 0.315 217 F C 0.823 176.579 175.800 -0.075 0.000 1.145 217 F CA -0.014 57.937 58.000 -0.081 0.000 1.095 217 F CB 0.803 39.729 39.000 -0.123 0.000 1.286 217 F HN 0.453 nan 8.300 nan 0.000 0.530 218 C N 3.060 122.443 119.300 0.139 0.000 2.626 218 C HA 0.643 5.100 4.460 -0.006 0.000 0.310 218 C C -0.683 174.323 174.990 0.026 0.000 1.191 218 C CA -0.959 58.086 59.018 0.045 0.000 1.517 218 C CB 1.138 28.886 27.740 0.013 0.000 2.102 218 C HN 0.519 nan 8.230 nan 0.000 0.479 219 I N 1.988 122.545 120.570 -0.021 0.000 2.530 219 I HA 0.685 4.852 4.170 -0.006 0.000 0.297 219 I C -0.798 175.337 176.117 0.030 0.000 1.011 219 I CA -0.432 60.855 61.300 -0.022 0.000 1.107 219 I CB 1.589 39.525 38.000 -0.107 0.000 1.285 219 I HN 0.981 nan 8.210 nan 0.000 0.436 220 Q N 3.774 123.656 119.800 0.137 0.000 2.365 220 Q HA 0.502 4.838 4.340 -0.006 0.000 0.269 220 Q C -0.848 175.366 176.000 0.357 0.000 1.061 220 Q CA -0.740 55.181 55.803 0.197 0.000 0.816 220 Q CB 2.645 31.451 28.738 0.113 0.000 1.325 220 Q HN 0.735 nan 8.270 nan 0.000 0.446 221 E N 1.794 122.211 120.200 0.362 0.000 2.360 221 E HA 0.073 4.420 4.350 -0.006 0.000 0.269 221 E C -0.388 176.250 176.600 0.064 0.000 1.022 221 E CA -0.167 56.327 56.400 0.156 0.000 0.887 221 E CB 1.019 30.775 29.700 0.093 0.000 0.990 221 E HN 0.643 nan 8.360 nan 0.000 0.426 222 V N 4.440 124.353 119.914 -0.002 0.000 2.922 222 V HA 0.139 4.255 4.120 -0.006 0.000 0.242 222 V C 0.257 176.328 176.094 -0.039 0.000 1.094 222 V CA 0.115 62.426 62.300 0.019 0.000 1.106 222 V CB 1.176 33.037 31.823 0.063 0.000 0.799 222 V HN 0.521 nan 8.190 nan 0.000 0.474 223 V N -0.662 119.193 119.914 -0.097 0.000 2.903 223 V HA 0.587 4.704 4.120 -0.006 0.000 0.289 223 V C -0.999 175.010 176.094 -0.142 0.000 1.355 223 V CA -0.016 62.224 62.300 -0.099 0.000 0.953 223 V CB 2.204 33.976 31.823 -0.085 0.000 1.102 223 V HN 0.245 nan 8.190 nan 0.000 0.435 224 S N 3.973 119.604 115.700 -0.115 0.000 2.747 224 S HA 0.830 5.297 4.470 -0.006 0.000 0.300 224 S C 1.004 175.539 174.600 -0.110 0.000 1.121 224 S CA 0.713 58.842 58.200 -0.119 0.000 0.995 224 S CB 1.481 64.632 63.200 -0.082 0.000 1.113 224 S HN 2.714 nan 8.310 nan 0.000 0.547 225 G N 0.381 109.109 108.800 -0.120 0.000 2.157 225 G HA2 -0.182 3.775 3.960 -0.006 0.000 0.248 225 G HA3 -0.182 3.775 3.960 -0.006 0.000 0.248 225 G C 0.102 174.814 174.900 -0.312 0.000 0.979 225 G CA 0.332 45.336 45.100 -0.160 0.000 0.650 225 G HN 0.628 nan 8.290 nan 0.000 0.529 226 L N -0.546 120.529 121.223 -0.247 0.000 2.473 226 L HA 0.372 4.709 4.340 -0.006 0.000 0.265 226 L C 1.372 178.027 176.870 -0.357 0.000 1.243 226 L CA -0.044 54.641 54.840 -0.258 0.000 0.822 226 L CB 0.438 42.401 42.059 -0.159 0.000 1.101 226 L HN 0.276 nan 8.230 nan 0.000 0.507 227 R N 1.319 121.658 120.500 -0.268 0.000 2.415 227 R HA 0.202 4.538 4.340 -0.006 0.000 0.292 227 R C -0.939 175.325 176.300 -0.060 0.000 1.295 227 R CA -0.377 55.601 56.100 -0.203 0.000 1.137 227 R CB 0.450 30.647 30.300 -0.170 0.000 1.135 227 R HN 0.635 nan 8.270 nan 0.000 0.560 228 Q N 1.704 121.480 119.800 -0.041 0.000 2.448 228 Q HA -0.150 4.187 4.340 -0.006 0.000 0.356 228 Q C -2.361 173.639 176.000 -0.001 0.000 1.430 228 Q CA 0.063 55.862 55.803 -0.005 0.000 1.011 228 Q CB -0.734 28.018 28.738 0.023 0.000 1.203 228 Q HN 0.474 nan 8.270 nan 0.000 0.351 229 P HA 0.010 nan 4.420 nan 0.000 0.275 229 P C 0.416 177.714 177.300 -0.004 0.000 1.228 229 P CA -0.016 63.078 63.100 -0.011 0.000 0.786 229 P CB 1.102 32.784 31.700 -0.029 0.000 0.927 230 V N -0.503 119.414 119.914 0.006 0.000 3.497 230 V HA 0.672 4.788 4.120 -0.006 0.000 0.272 230 V C 0.367 176.462 176.094 0.001 0.000 1.474 230 V CA 0.667 62.968 62.300 0.001 0.000 1.025 230 V CB 0.033 31.866 31.823 0.017 0.000 0.820 230 V HN 0.693 nan 8.190 nan 0.000 0.437 231 G N -0.526 108.284 108.800 0.017 0.000 2.377 231 G HA2 0.721 4.677 3.960 -0.006 0.000 0.297 231 G HA3 0.721 4.677 3.960 -0.006 0.000 0.297 231 G C -1.392 173.535 174.900 0.045 0.000 1.547 231 G CA -0.011 45.110 45.100 0.035 0.000 0.833 231 G HN 1.167 nan 8.290 nan 0.000 0.583 232 A N 0.297 123.149 122.820 0.053 0.000 2.393 232 A HA 1.010 5.327 4.320 -0.006 0.000 0.306 232 A C -0.355 177.278 177.584 0.082 0.000 1.050 232 A CA -0.434 51.626 52.037 0.039 0.000 0.724 232 A CB 1.264 20.227 19.000 -0.062 0.000 1.248 232 A HN 2.050 nan 8.150 nan 0.000 0.424 233 L N -0.528 120.774 121.223 0.132 0.000 2.510 233 L HA 0.904 5.241 4.340 -0.006 0.000 0.252 233 L C -0.498 176.499 176.870 0.212 0.000 1.091 233 L CA -1.254 53.680 54.840 0.156 0.000 0.888 233 L CB 1.608 43.744 42.059 0.128 0.000 1.507 233 L HN 0.961 nan 8.230 nan 0.000 0.407 234 H N -2.129 116.976 119.070 0.057 0.000 2.797 234 H HA 0.697 5.250 4.556 -0.006 0.000 0.362 234 H C 0.216 175.268 175.328 -0.460 0.000 1.183 234 H CA -0.274 55.731 56.048 -0.071 0.000 1.197 234 H CB 1.620 31.352 29.762 -0.051 0.000 1.835 234 H HN 0.633 nan 8.280 nan 0.000 0.567 235 S N -0.199 115.124 115.700 -0.627 0.000 2.427 235 S HA 0.240 4.706 4.470 -0.006 0.000 0.224 235 S C 1.465 175.894 174.600 -0.285 0.000 1.047 235 S CA 0.105 57.651 58.200 -1.089 0.000 0.953 235 S CB -0.493 61.972 63.200 -1.225 0.000 0.824 235 S HN 1.648 nan 8.310 nan 0.000 0.502 236 G N 2.780 111.625 108.800 0.075 0.000 2.452 236 G HA2 -0.095 3.861 3.960 -0.006 0.000 0.275 236 G HA3 -0.095 3.861 3.960 -0.006 0.000 0.275 236 G C -0.238 174.718 174.900 0.093 0.000 1.131 236 G CA 0.177 45.374 45.100 0.162 0.000 1.031 236 G HN 0.752 nan 8.290 nan 0.000 0.511 237 D N -1.592 118.855 120.400 0.078 0.000 2.562 237 D HA 0.413 5.049 4.640 -0.006 0.000 0.246 237 D C 1.590 177.925 176.300 0.057 0.000 1.347 237 D CA 0.562 54.616 54.000 0.091 0.000 0.800 237 D CB -0.252 40.643 40.800 0.158 0.000 1.111 237 D HN 1.577 nan 8.370 nan 0.000 0.508 238 G N 0.791 109.613 108.800 0.037 0.000 2.176 238 G HA2 -0.368 3.588 3.960 -0.006 0.000 0.253 238 G HA3 -0.368 3.588 3.960 -0.006 0.000 0.253 238 G C 1.198 176.111 174.900 0.021 0.000 0.979 238 G CA 0.811 45.924 45.100 0.022 0.000 0.641 238 G HN 0.799 nan 8.290 nan 0.000 0.530 239 S N -0.322 115.394 115.700 0.027 0.000 2.496 239 S HA 0.154 4.620 4.470 -0.006 0.000 0.224 239 S C 1.342 175.941 174.600 -0.001 0.000 0.996 239 S CA 1.297 59.513 58.200 0.027 0.000 0.927 239 S CB -0.199 63.023 63.200 0.036 0.000 0.774 239 S HN 1.036 nan 8.310 nan 0.000 0.524 240 Q N 0.269 120.060 119.800 -0.015 0.000 2.436 240 Q HA -0.203 4.133 4.340 -0.006 0.000 0.264 240 Q C -0.450 175.509 176.000 -0.069 0.000 1.093 240 Q CA 0.577 56.359 55.803 -0.036 0.000 0.994 240 Q CB -1.391 27.332 28.738 -0.024 0.000 1.434 240 Q HN 0.670 nan 8.270 nan 0.000 0.520 241 R N 0.383 120.810 120.500 -0.121 0.000 2.594 241 R HA 0.349 4.685 4.340 -0.006 0.000 0.272 241 R C -0.194 175.902 176.300 -0.341 0.000 1.074 241 R CA -0.424 55.494 56.100 -0.303 0.000 1.105 241 R CB 0.467 30.435 30.300 -0.553 0.000 1.008 241 R HN 0.005 nan 8.270 nan 0.000 0.472 242 L N 4.146 125.130 121.223 -0.398 0.000 2.295 242 L HA 0.348 4.685 4.340 -0.006 0.000 0.281 242 L C -1.321 175.342 176.870 -0.345 0.000 1.018 242 L CA -0.290 54.377 54.840 -0.287 0.000 0.841 242 L CB 0.575 42.456 42.059 -0.298 0.000 1.218 242 L HN 0.393 nan 8.230 nan 0.000 0.424 243 F N 5.744 125.612 119.950 -0.137 0.000 2.445 243 F HA 0.391 4.915 4.527 -0.005 0.000 0.359 243 F C 0.508 176.284 175.800 -0.040 0.000 1.101 243 F CA -0.139 57.813 58.000 -0.080 0.000 1.177 243 F CB 0.455 39.466 39.000 0.019 0.000 1.110 243 F HN 0.240 nan 8.300 nan 0.000 0.522 244 I N 5.321 125.948 120.570 0.095 0.000 2.328 244 I HA 0.208 4.374 4.170 -0.006 0.000 0.287 244 I C -0.750 175.421 176.117 0.089 0.000 1.012 244 I CA -0.848 60.483 61.300 0.051 0.000 1.195 244 I CB 1.037 39.027 38.000 -0.017 0.000 1.350 244 I HN 0.274 nan 8.210 nan 0.000 0.464 245 L N 6.983 128.255 121.223 0.082 0.000 2.367 245 L HA 0.253 4.589 4.340 -0.006 0.000 0.275 245 L C 0.270 177.180 176.870 0.066 0.000 1.129 245 L CA 0.443 55.331 54.840 0.079 0.000 0.839 245 L CB 0.239 42.335 42.059 0.062 0.000 1.133 245 L HN 0.536 nan 8.230 nan 0.000 0.453 246 E N 2.045 122.299 120.200 0.091 0.000 2.176 246 E HA 0.164 4.511 4.350 -0.006 0.000 0.267 246 E C 0.230 176.891 176.600 0.103 0.000 0.893 246 E CA -0.676 55.783 56.400 0.099 0.000 0.761 246 E CB 2.019 31.807 29.700 0.146 0.000 1.133 246 E HN 0.315 nan 8.360 nan 0.000 0.409 247 K N 2.452 122.897 120.400 0.076 0.000 2.071 247 K HA -0.288 4.028 4.320 -0.006 0.000 0.217 247 K C 1.275 177.922 176.600 0.078 0.000 1.054 247 K CA 2.009 58.335 56.287 0.065 0.000 0.937 247 K CB 0.046 32.576 32.500 0.050 0.000 0.719 247 K HN 0.507 nan 8.250 nan 0.000 0.454 248 E N -1.945 118.334 120.200 0.131 0.000 2.171 248 E HA -0.135 4.211 4.350 -0.006 0.000 0.197 248 E C 0.753 177.365 176.600 0.020 0.000 0.997 248 E CA 1.111 57.601 56.400 0.149 0.000 0.810 248 E CB -0.085 29.811 29.700 0.327 0.000 0.738 248 E HN 0.619 nan 8.360 nan 0.000 0.467 249 G N -0.548 108.234 108.800 -0.031 0.000 2.207 249 G HA2 -0.126 3.830 3.960 -0.006 0.000 0.193 249 G HA3 -0.126 3.830 3.960 -0.006 0.000 0.193 249 G C -0.689 173.986 174.900 -0.375 0.000 1.050 249 G CA -0.651 44.310 45.100 -0.232 0.000 0.780 249 G HN 0.083 nan 8.290 nan 0.000 0.504 250 Y N -0.845 119.453 120.300 -0.004 0.000 2.528 250 Y HA 0.710 5.256 4.550 -0.006 0.000 0.335 250 Y C 0.263 176.176 175.900 0.021 0.000 1.093 250 Y CA -1.304 56.797 58.100 0.001 0.000 1.134 250 Y CB 2.515 40.975 38.460 -0.000 0.000 1.253 250 Y HN 0.045 nan 8.280 nan 0.000 0.478 251 V N 2.612 122.657 119.914 0.219 0.000 2.445 251 V HA 0.297 4.414 4.120 -0.006 0.000 0.283 251 V C -0.643 175.594 176.094 0.239 0.000 1.014 251 V CA -1.364 61.068 62.300 0.221 0.000 0.852 251 V CB 0.980 32.962 31.823 0.266 0.000 1.021 251 V HN 0.671 nan 8.190 nan 0.000 0.435 252 K N 4.430 124.920 120.400 0.150 0.000 2.118 252 K HA 0.687 5.004 4.320 -0.006 0.000 0.264 252 K C -0.661 175.922 176.600 -0.027 0.000 1.000 252 K CA -0.489 55.845 56.287 0.078 0.000 0.929 252 K CB 1.878 34.395 32.500 0.029 0.000 1.021 252 K HN 0.490 nan 8.250 nan 0.000 0.463 253 I N 2.484 122.971 120.570 -0.138 0.000 2.525 253 I HA 0.382 4.548 4.170 -0.006 0.000 0.301 253 I C -0.560 175.435 176.117 -0.203 0.000 0.992 253 I CA -0.951 60.080 61.300 -0.450 0.000 1.162 253 I CB 1.247 38.695 38.000 -0.920 0.000 1.332 253 I HN 0.363 nan 8.210 nan 0.000 0.458 254 L N 4.957 126.018 121.223 -0.271 0.000 2.446 254 L HA 0.341 4.678 4.340 -0.006 0.000 0.268 254 L C 0.200 177.022 176.870 -0.081 0.000 0.975 254 L CA -0.382 54.403 54.840 -0.091 0.000 0.848 254 L CB 1.786 43.763 42.059 -0.137 0.000 1.225 254 L HN 0.783 nan 8.230 nan 0.000 0.410 255 T N 1.649 116.244 114.554 0.069 0.000 2.903 255 T HA 0.174 4.520 4.350 -0.006 0.000 0.314 255 T C -1.573 173.124 174.700 -0.006 0.000 1.078 255 T CA -0.985 61.147 62.100 0.053 0.000 1.114 255 T CB 0.567 69.488 68.868 0.089 0.000 0.987 255 T HN 0.475 nan 8.240 nan 0.000 0.548 256 P HA -0.186 nan 4.420 nan 0.000 0.215 256 P C 1.217 178.523 177.300 0.010 0.000 1.157 256 P CA 1.532 64.631 63.100 -0.001 0.000 0.874 256 P CB 0.061 31.764 31.700 0.005 0.000 0.790 257 E N -1.106 119.098 120.200 0.006 0.000 2.204 257 E HA -0.024 4.323 4.350 -0.006 0.000 0.195 257 E C 1.429 178.030 176.600 0.001 0.000 0.990 257 E CA 1.051 57.453 56.400 0.004 0.000 0.821 257 E CB -0.441 29.256 29.700 -0.005 0.000 0.750 257 E HN 0.402 nan 8.360 nan 0.000 0.477 258 G N 1.540 110.337 108.800 -0.005 0.000 2.198 258 G HA2 -0.211 3.745 3.960 -0.006 0.000 0.156 258 G HA3 -0.211 3.745 3.960 -0.006 0.000 0.156 258 G C -0.123 174.764 174.900 -0.022 0.000 1.012 258 G CA -0.117 44.976 45.100 -0.011 0.000 0.692 258 G HN 0.225 nan 8.290 nan 0.000 0.492 259 E N 0.292 120.476 120.200 -0.026 0.000 2.366 259 E HA 0.593 4.939 4.350 -0.006 0.000 0.266 259 E C -0.233 176.361 176.600 -0.011 0.000 1.051 259 E CA -0.621 55.749 56.400 -0.051 0.000 0.884 259 E CB 0.871 30.506 29.700 -0.108 0.000 1.006 259 E HN 0.346 nan 8.360 nan 0.000 0.417 260 I N 3.825 124.381 120.570 -0.023 0.000 2.525 260 I HA 0.303 4.469 4.170 -0.006 0.000 0.301 260 I C -0.902 175.245 176.117 0.049 0.000 0.992 260 I CA -0.780 60.553 61.300 0.055 0.000 1.162 260 I CB 0.827 38.833 38.000 0.010 0.000 1.332 260 I HN 0.530 nan 8.210 nan 0.000 0.458 261 F N 6.066 125.968 119.950 -0.080 0.000 2.399 261 F HA 0.287 4.810 4.527 -0.006 0.000 0.342 261 F C 1.449 177.225 175.800 -0.041 0.000 1.106 261 F CA -0.451 57.509 58.000 -0.068 0.000 1.196 261 F CB 0.955 39.919 39.000 -0.059 0.000 1.163 261 F HN 0.434 nan 8.300 nan 0.000 0.547 262 K N 1.006 121.443 120.400 0.061 0.000 2.148 262 K HA -0.044 4.272 4.320 -0.006 0.000 0.204 262 K C 0.071 176.722 176.600 0.085 0.000 1.050 262 K CA 1.039 57.349 56.287 0.039 0.000 0.942 262 K CB 0.075 32.569 32.500 -0.009 0.000 0.724 262 K HN 0.539 nan 8.250 nan 0.000 0.446 263 E N 1.213 121.504 120.200 0.153 0.000 2.158 263 E HA 0.279 4.625 4.350 -0.006 0.000 0.271 263 E C -2.480 174.228 176.600 0.179 0.000 0.911 263 E CA -2.538 53.951 56.400 0.149 0.000 0.767 263 E CB 1.472 31.260 29.700 0.147 0.000 1.120 263 E HN -0.060 nan 8.360 nan 0.000 0.405 264 P HA -0.048 nan 4.420 nan 0.000 0.267 264 P C 0.212 177.621 177.300 0.183 0.000 1.200 264 P CA 0.252 63.455 63.100 0.172 0.000 0.772 264 P CB 0.392 32.211 31.700 0.198 0.000 0.855 265 Y N 3.138 123.489 120.300 0.086 0.000 2.420 265 Y HA 0.214 4.761 4.550 -0.006 0.000 0.292 265 Y C 0.301 176.228 175.900 0.045 0.000 1.119 265 Y CA 0.552 58.712 58.100 0.100 0.000 1.229 265 Y CB 0.402 38.982 38.460 0.200 0.000 1.026 265 Y HN 0.180 nan 8.280 nan 0.000 0.554 266 L N 1.557 122.770 121.223 -0.017 0.000 2.541 266 L HA 0.373 4.710 4.340 -0.006 0.000 0.266 266 L C -2.149 174.644 176.870 -0.128 0.000 0.966 266 L CA -0.558 54.155 54.840 -0.212 0.000 0.871 266 L CB 1.490 43.398 42.059 -0.252 0.000 1.232 266 L HN -0.056 nan 8.230 nan 0.000 0.408 267 D N 5.647 125.953 120.400 -0.157 0.000 2.441 267 D HA 0.458 5.094 4.640 -0.006 0.000 0.231 267 D C 0.193 176.361 176.300 -0.219 0.000 1.073 267 D CA -0.089 53.841 54.000 -0.117 0.000 0.850 267 D CB 0.819 41.646 40.800 0.045 0.000 1.062 267 D HN 0.612 nan 8.370 nan 0.000 0.524 268 I N 1.687 122.059 120.570 -0.330 0.000 3.336 268 I HA 0.194 4.360 4.170 -0.006 0.000 0.323 268 I C 1.082 176.965 176.117 -0.390 0.000 1.520 268 I CA -0.600 60.489 61.300 -0.352 0.000 0.959 268 I CB 0.184 37.931 38.000 -0.421 0.000 1.463 268 I HN 0.266 nan 8.210 nan 0.000 0.571 269 H N 2.649 121.417 119.070 -0.503 0.000 2.543 269 H HA -0.080 4.472 4.556 -0.006 0.000 0.286 269 H C 1.443 176.652 175.328 -0.198 0.000 1.037 269 H CA 1.492 57.284 56.048 -0.427 0.000 1.250 269 H CB -0.150 29.265 29.762 -0.577 0.000 1.373 269 H HN 0.723 nan 8.280 nan 0.000 0.580 270 K N 1.094 121.106 120.400 -0.645 0.000 2.137 270 K HA 0.057 4.374 4.320 -0.006 0.000 0.202 270 K C 2.131 178.616 176.600 -0.193 0.000 1.052 270 K CA 0.585 56.626 56.287 -0.411 0.000 0.961 270 K CB -0.119 32.145 32.500 -0.392 0.000 0.741 270 K HN 0.220 nan 8.250 nan 0.000 0.452 271 L N 1.588 122.701 121.223 -0.184 0.000 2.313 271 L HA 0.110 4.446 4.340 -0.006 0.000 0.214 271 L C 0.945 177.828 176.870 0.021 0.000 1.119 271 L CA -0.121 54.683 54.840 -0.059 0.000 0.809 271 L CB 0.614 42.635 42.059 -0.062 0.000 0.933 271 L HN 0.091 nan 8.230 nan 0.000 0.449 272 V N 0.276 120.141 119.914 -0.081 0.000 2.483 272 V HA 0.275 4.392 4.120 -0.006 0.000 0.295 272 V C -0.408 175.702 176.094 0.027 0.000 1.035 272 V CA -0.639 61.681 62.300 0.034 0.000 0.896 272 V CB 1.685 33.465 31.823 -0.072 0.000 0.986 272 V HN 0.055 nan 8.190 nan 0.000 0.447 273 Q N 4.238 124.072 119.800 0.057 0.000 2.390 273 Q HA 0.314 4.650 4.340 -0.006 0.000 0.249 273 Q C 0.666 176.667 176.000 0.001 0.000 0.996 273 Q CA 0.126 55.941 55.803 0.019 0.000 0.899 273 Q CB 1.679 30.422 28.738 0.009 0.000 1.216 273 Q HN 1.094 nan 8.270 nan 0.000 0.465 274 S N 1.946 117.655 115.700 0.015 0.000 2.211 274 S HA 0.522 4.989 4.470 -0.006 0.000 0.158 274 S C 0.655 175.255 174.600 -0.000 0.000 1.361 274 S CA 0.212 58.422 58.200 0.017 0.000 2.285 274 S CB -0.421 62.806 63.200 0.045 0.000 0.432 274 S HN 0.867 nan 8.310 nan 0.000 0.351 275 G N 0.275 109.082 108.800 0.013 0.000 2.911 275 G HA2 0.235 4.192 3.960 -0.006 0.000 0.686 275 G HA3 0.235 4.192 3.960 -0.006 0.000 0.686 275 G C -0.976 173.928 174.900 0.007 0.000 1.136 275 G CA -0.529 44.575 45.100 0.006 0.000 0.764 275 G HN 1.296 nan 8.290 nan 0.000 0.626 276 I N -0.945 119.631 120.570 0.009 0.000 2.525 276 I HA 1.106 5.272 4.170 -0.006 0.000 0.301 276 I C 0.197 176.316 176.117 0.003 0.000 0.992 276 I CA -0.570 60.734 61.300 0.007 0.000 1.162 276 I CB 1.168 39.173 38.000 0.008 0.000 1.332 276 I HN 1.585 nan 8.210 nan 0.000 0.458 281 E N 1.327 121.546 120.200 0.031 0.000 2.463 281 E HA 0.168 4.514 4.350 -0.006 0.000 0.193 281 E C 0.360 176.966 176.600 0.010 0.000 1.041 281 E CA -0.152 56.268 56.400 0.033 0.000 0.879 281 E CB 0.599 30.337 29.700 0.064 0.000 0.997 281 E HN 0.155 nan 8.360 nan 0.000 0.478 282 R N 0.798 121.272 120.500 -0.043 0.000 2.643 282 R HA 0.360 4.696 4.340 -0.006 0.000 0.270 282 R C 0.562 176.844 176.300 -0.030 0.000 1.061 282 R CA 0.742 56.778 56.100 -0.107 0.000 1.107 282 R CB 0.730 30.886 30.300 -0.241 0.000 0.999 282 R HN 0.218 nan 8.270 nan 0.000 0.460 283 G N 0.992 109.796 108.800 0.006 0.000 2.250 283 G HA2 -0.103 3.853 3.960 -0.006 0.000 0.252 283 G HA3 -0.103 3.853 3.960 -0.006 0.000 0.252 283 G C -1.801 173.156 174.900 0.095 0.000 1.325 283 G CA -0.981 44.147 45.100 0.047 0.000 1.091 283 G HN 0.444 nan 8.290 nan 0.000 0.476 284 L N 1.931 123.200 121.223 0.076 0.000 2.369 284 L HA 0.576 4.912 4.340 -0.006 0.000 0.279 284 L C 1.339 178.259 176.870 0.084 0.000 1.108 284 L CA 0.150 55.045 54.840 0.091 0.000 0.852 284 L CB 0.178 42.264 42.059 0.046 0.000 1.169 284 L HN 0.569 nan 8.230 nan 0.000 0.452 285 L N 2.461 123.746 121.223 0.103 0.000 2.187 285 L HA 0.272 4.608 4.340 -0.006 0.000 0.197 285 L C 0.954 177.857 176.870 0.055 0.000 1.090 285 L CA 0.416 55.299 54.840 0.072 0.000 0.781 285 L CB -0.350 41.753 42.059 0.073 0.000 0.956 285 L HN 0.675 nan 8.230 nan 0.000 0.463 286 S N -1.353 114.379 115.700 0.053 0.000 2.685 286 S HA 0.725 5.192 4.470 -0.006 0.000 0.282 286 S C -1.538 173.069 174.600 0.011 0.000 1.159 286 S CA -0.557 57.659 58.200 0.026 0.000 0.833 286 S CB 1.954 65.159 63.200 0.007 0.000 1.151 286 S HN 0.129 nan 8.310 nan 0.000 0.485 287 L N 1.279 122.487 121.223 -0.025 0.000 2.506 287 L HA 0.864 5.201 4.340 -0.006 0.000 0.257 287 L C -1.696 175.107 176.870 -0.111 0.000 0.964 287 L CA -0.413 54.374 54.840 -0.088 0.000 0.836 287 L CB 1.970 43.945 42.059 -0.139 0.000 1.384 287 L HN 0.886 nan 8.230 nan 0.000 0.410 288 A N 3.125 125.862 122.820 -0.139 0.000 2.497 288 A HA 0.601 4.918 4.320 -0.006 0.000 0.280 288 A C -1.464 176.210 177.584 0.150 0.000 1.065 288 A CA -0.335 51.697 52.037 -0.008 0.000 0.781 288 A CB 0.541 19.476 19.000 -0.107 0.000 1.289 288 A HN 0.448 nan 8.150 nan 0.000 0.415 289 F N 2.938 122.958 119.950 0.117 0.000 2.484 289 F HA 0.191 4.714 4.527 -0.006 0.000 0.360 289 F C 1.450 177.414 175.800 0.274 0.000 1.101 289 F CA 0.550 58.598 58.000 0.081 0.000 1.251 289 F CB 0.599 39.399 39.000 -0.334 0.000 1.132 289 F HN 0.633 nan 8.300 nan 0.000 0.570 290 H N 5.615 124.924 119.070 0.399 0.000 2.928 290 H HA 0.023 4.576 4.556 -0.006 0.000 0.338 290 H C -1.711 173.535 175.328 -0.136 0.000 1.047 290 H CA -1.232 54.773 56.048 -0.071 0.000 1.435 290 H CB 1.346 31.240 29.762 0.220 0.000 1.428 290 H HN 0.338 nan 8.280 nan 0.000 0.590 291 P HA -0.171 nan 4.420 nan 0.000 0.216 291 P C 0.336 177.626 177.300 -0.017 0.000 1.154 291 P CA 1.589 64.478 63.100 -0.352 0.000 0.865 291 P CB 0.277 31.665 31.700 -0.519 0.000 0.789 292 N N -2.006 116.820 118.700 0.211 0.000 2.346 292 N HA -0.001 4.735 4.740 -0.006 0.000 0.225 292 N C 0.916 176.585 175.510 0.264 0.000 1.144 292 N CA -0.151 53.056 53.050 0.262 0.000 0.837 292 N CB -1.158 37.481 38.487 0.254 0.000 1.069 292 N HN 0.221 nan 8.380 nan 0.000 0.487 293 Y N 1.387 121.798 120.300 0.186 0.000 2.241 293 Y HA -0.261 4.286 4.550 -0.006 0.000 0.286 293 Y C 2.095 178.047 175.900 0.085 0.000 1.166 293 Y CA 1.627 59.819 58.100 0.153 0.000 1.203 293 Y CB 0.193 38.764 38.460 0.185 0.000 0.977 293 Y HN 0.030 nan 8.280 nan 0.000 0.529 294 K N 0.256 120.730 120.400 0.124 0.000 2.280 294 K HA -0.210 4.106 4.320 -0.006 0.000 0.202 294 K C 2.104 178.670 176.600 -0.058 0.000 1.047 294 K CA 1.576 57.880 56.287 0.028 0.000 0.942 294 K CB -0.036 32.508 32.500 0.074 0.000 0.739 294 K HN 0.371 nan 8.250 nan 0.000 0.457 295 K N -0.078 120.296 120.400 -0.043 0.000 2.216 295 K HA -0.040 4.277 4.320 -0.006 0.000 0.207 295 K C 1.575 178.123 176.600 -0.087 0.000 1.041 295 K CA 0.874 57.133 56.287 -0.047 0.000 0.966 295 K CB 0.058 32.555 32.500 -0.004 0.000 0.955 295 K HN 0.146 nan 8.250 nan 0.000 0.468 296 N N -0.240 118.407 118.700 -0.089 0.000 2.424 296 N HA 0.025 4.761 4.740 -0.006 0.000 0.178 296 N C 0.831 176.243 175.510 -0.163 0.000 1.060 296 N CA 1.039 54.024 53.050 -0.108 0.000 0.901 296 N CB -0.008 38.403 38.487 -0.127 0.000 0.979 296 N HN 0.346 nan 8.380 nan 0.000 0.451 297 G N 0.163 108.772 108.800 -0.317 0.000 2.273 297 G HA2 -0.280 3.677 3.960 -0.006 0.000 0.280 297 G HA3 -0.280 3.677 3.960 -0.006 0.000 0.280 297 G C -0.560 174.270 174.900 -0.117 0.000 1.047 297 G CA 0.174 44.914 45.100 -0.600 0.000 0.869 297 G HN 0.336 nan 8.290 nan 0.000 0.502 298 K N -0.180 120.275 120.400 0.092 0.000 2.143 298 K HA 0.773 5.089 4.320 -0.006 0.000 0.272 298 K C 0.707 177.473 176.600 0.277 0.000 1.001 298 K CA -0.512 55.838 56.287 0.105 0.000 0.915 298 K CB 1.778 34.265 32.500 -0.022 0.000 1.047 298 K HN 0.773 nan 8.250 nan 0.000 0.458 299 L N -0.938 120.235 121.223 -0.082 0.000 2.415 299 L HA 0.631 4.968 4.340 -0.006 0.000 0.256 299 L C -1.428 175.155 176.870 -0.477 0.000 1.010 299 L CA -1.212 53.542 54.840 -0.144 0.000 0.826 299 L CB 1.575 43.497 42.059 -0.228 0.000 1.405 299 L HN 0.351 nan 8.230 nan 0.000 0.410 300 Y N 1.199 121.451 120.300 -0.080 0.000 2.346 300 Y HA 0.735 5.281 4.550 -0.007 0.000 0.332 300 Y C -0.341 175.491 175.900 -0.114 0.000 0.985 300 Y CA -0.860 57.168 58.100 -0.120 0.000 1.112 300 Y CB 2.277 40.614 38.460 -0.205 0.000 1.170 300 Y HN 0.544 nan 8.280 nan 0.000 0.447 301 V N 3.115 123.088 119.914 0.098 0.000 2.864 301 V HA 0.889 5.006 4.120 -0.006 0.000 0.314 301 V C -0.837 175.361 176.094 0.173 0.000 1.073 301 V CA -0.506 61.868 62.300 0.124 0.000 0.956 301 V CB 2.164 34.088 31.823 0.169 0.000 1.023 301 V HN 0.827 nan 8.190 nan 0.000 0.435 302 S N 5.285 121.081 115.700 0.160 0.000 2.536 302 S HA 0.954 5.421 4.470 -0.006 0.000 0.298 302 S C -1.054 173.687 174.600 0.235 0.000 1.083 302 S CA -0.476 57.786 58.200 0.103 0.000 0.995 302 S CB 1.782 64.991 63.200 0.016 0.000 1.058 302 S HN 1.706 nan 8.310 nan 0.000 0.488 303 Y N -2.097 118.230 120.300 0.044 0.000 2.702 303 Y HA 0.681 5.227 4.550 -0.006 0.000 0.336 303 Y C -0.758 175.180 175.900 0.064 0.000 1.203 303 Y CA -0.926 57.199 58.100 0.042 0.000 1.072 303 Y CB 0.391 38.869 38.460 0.029 0.000 1.327 303 Y HN 0.824 nan 8.280 nan 0.000 0.456 304 T N -0.444 114.223 114.554 0.187 0.000 2.875 304 T HA 0.691 5.038 4.350 -0.006 0.000 0.284 304 T C -0.414 174.402 174.700 0.194 0.000 0.995 304 T CA -0.049 62.134 62.100 0.139 0.000 1.060 304 T CB 1.669 70.533 68.868 -0.007 0.000 0.967 304 T HN 1.106 nan 8.240 nan 0.000 0.476 305 T N 1.658 116.313 114.554 0.167 0.000 2.802 305 T HA 0.619 4.965 4.350 -0.006 0.000 0.311 305 T C -1.771 173.007 174.700 0.131 0.000 1.405 305 T CA -0.773 61.425 62.100 0.163 0.000 1.016 305 T CB 1.420 70.415 68.868 0.211 0.000 1.352 305 T HN 1.042 nan 8.240 nan 0.000 0.498 317 H N -0.251 118.817 119.070 -0.004 0.000 3.220 317 H HA 0.829 5.382 4.556 -0.006 0.000 0.299 317 H C -0.711 174.621 175.328 0.006 0.000 1.604 317 H CA -0.860 55.192 56.048 0.007 0.000 1.260 317 H CB 1.503 31.277 29.762 0.020 0.000 1.846 317 H HN 0.095 nan 8.280 nan 0.000 0.632 318 I N 1.117 121.755 120.570 0.114 0.000 2.569 318 I HA 0.183 4.350 4.170 -0.006 0.000 0.290 318 I C -1.152 175.023 176.117 0.095 0.000 1.088 318 I CA -0.873 60.437 61.300 0.017 0.000 1.047 318 I CB 2.510 40.512 38.000 0.004 0.000 1.237 318 I HN 0.473 nan 8.210 nan 0.000 0.421 319 L N 7.218 128.463 121.223 0.037 0.000 2.295 319 L HA 0.425 4.761 4.340 -0.006 0.000 0.288 319 L C -0.027 176.798 176.870 -0.076 0.000 1.079 319 L CA -0.155 54.697 54.840 0.020 0.000 0.830 319 L CB 0.238 42.331 42.059 0.057 0.000 1.200 319 L HN 0.604 nan 8.230 nan 0.000 0.438 320 R N 3.847 124.205 120.500 -0.237 0.000 2.604 320 R HA 0.656 4.992 4.340 -0.006 0.000 0.287 320 R C -1.618 174.507 176.300 -0.292 0.000 0.970 320 R CA -0.645 55.276 56.100 -0.298 0.000 0.946 320 R CB 1.865 31.879 30.300 -0.477 0.000 1.127 320 R HN 0.449 nan 8.270 nan 0.000 0.473 321 V N 5.815 125.655 119.914 -0.124 0.000 2.357 321 V HA 0.271 4.388 4.120 -0.006 0.000 0.281 321 V C -0.226 175.881 176.094 0.020 0.000 1.015 321 V CA -0.694 61.573 62.300 -0.055 0.000 0.827 321 V CB 1.176 32.969 31.823 -0.050 0.000 1.018 321 V HN 0.620 nan 8.190 nan 0.000 0.432 322 V N 1.126 121.057 119.914 0.029 0.000 2.881 322 V HA 0.710 4.826 4.120 -0.006 0.000 0.316 322 V C -0.256 175.770 176.094 -0.114 0.000 1.070 322 V CA -0.743 61.563 62.300 0.011 0.000 0.976 322 V CB 2.204 33.999 31.823 -0.048 0.000 1.038 322 V HN 0.812 nan 8.190 nan 0.000 0.446 323 E N 1.284 121.364 120.200 -0.199 0.000 2.113 323 E HA 0.405 4.752 4.350 -0.006 0.000 0.273 323 E C -1.803 174.572 176.600 -0.375 0.000 0.924 323 E CA -0.488 55.666 56.400 -0.410 0.000 0.764 323 E CB 1.282 30.772 29.700 -0.350 0.000 1.104 323 E HN 0.766 nan 8.360 nan 0.000 0.406 324 Y N 1.335 121.487 120.300 -0.247 0.000 2.545 324 Y HA 0.393 4.940 4.550 -0.005 0.000 0.324 324 Y C 0.263 176.079 175.900 -0.140 0.000 1.220 324 Y CA -0.390 57.619 58.100 -0.151 0.000 1.290 324 Y CB 2.229 40.607 38.460 -0.136 0.000 1.355 324 Y HN 0.301 nan 8.280 nan 0.000 0.516 325 T N 1.145 115.779 114.554 0.133 0.000 3.031 325 T HA 0.226 4.572 4.350 -0.006 0.000 0.305 325 T C -1.058 173.681 174.700 0.065 0.000 0.985 325 T CA -0.592 61.549 62.100 0.070 0.000 1.008 325 T CB 1.072 69.962 68.868 0.037 0.000 1.005 325 T HN 0.553 nan 8.240 nan 0.000 0.444 326 V N 4.630 124.602 119.914 0.095 0.000 2.953 326 V HA 0.190 4.306 4.120 -0.006 0.000 0.304 326 V C 0.837 176.947 176.094 0.026 0.000 1.138 326 V CA 0.403 62.752 62.300 0.081 0.000 1.266 326 V CB 0.632 32.581 31.823 0.211 0.000 0.923 326 V HN 1.097 nan 8.190 nan 0.000 0.505 327 S N 6.068 121.777 115.700 0.016 0.000 2.572 327 S HA 0.223 4.689 4.470 -0.006 0.000 0.279 327 S C 0.840 175.448 174.600 0.014 0.000 1.341 327 S CA 0.133 58.341 58.200 0.014 0.000 1.043 327 S CB 0.576 63.786 63.200 0.017 0.000 0.887 327 S HN 0.969 nan 8.310 nan 0.000 0.516 328 R N 1.004 121.506 120.500 0.004 0.000 2.346 328 R HA 0.289 4.625 4.340 -0.006 0.000 0.225 328 R C 1.143 177.446 176.300 0.005 0.000 0.987 328 R CA 0.363 56.460 56.100 -0.006 0.000 1.106 328 R CB -0.210 30.081 30.300 -0.015 0.000 1.090 328 R HN 0.705 nan 8.270 nan 0.000 0.502 329 K N -0.229 120.184 120.400 0.021 0.000 2.504 329 K HA 0.102 4.418 4.320 -0.006 0.000 0.203 329 K C -0.387 176.249 176.600 0.060 0.000 1.350 329 K CA -0.073 56.234 56.287 0.033 0.000 0.953 329 K CB 0.711 33.229 32.500 0.030 0.000 1.243 329 K HN 0.061 nan 8.250 nan 0.000 0.534 330 N N 1.094 119.838 118.700 0.072 0.000 2.623 330 N HA 0.254 4.991 4.740 -0.006 0.000 0.256 330 N C -2.579 172.996 175.510 0.109 0.000 1.045 330 N CA -2.166 50.959 53.050 0.125 0.000 0.863 330 N CB 1.857 40.434 38.487 0.149 0.000 1.182 330 N HN -0.156 nan 8.380 nan 0.000 0.523 331 P HA -0.047 nan 4.420 nan 0.000 0.231 331 P C 0.014 177.279 177.300 -0.059 0.000 1.158 331 P CA 1.114 64.172 63.100 -0.071 0.000 0.763 331 P CB 0.056 31.613 31.700 -0.238 0.000 0.805 332 H N -1.676 117.551 119.070 0.263 0.000 2.505 332 H HA 0.340 4.892 4.556 -0.006 0.000 0.286 332 H C 0.362 175.923 175.328 0.389 0.000 1.072 332 H CA 0.048 56.263 56.048 0.278 0.000 1.141 332 H CB 0.706 30.521 29.762 0.089 0.000 1.550 332 H HN 0.249 nan 8.280 nan 0.000 0.547 333 Q N 1.076 121.060 119.800 0.307 0.000 2.364 333 Q HA 0.229 4.566 4.340 -0.006 0.000 0.257 333 Q C -1.641 174.229 176.000 -0.216 0.000 0.956 333 Q CA -0.419 55.366 55.803 -0.031 0.000 0.924 333 Q CB 2.943 31.714 28.738 0.054 0.000 1.413 333 Q HN 0.116 nan 8.270 nan 0.000 0.418 334 V N 3.153 122.740 119.914 -0.545 0.000 2.583 334 V HA 0.210 4.326 4.120 -0.006 0.000 0.287 334 V C -0.471 175.512 176.094 -0.185 0.000 1.051 334 V CA 0.072 62.150 62.300 -0.371 0.000 1.010 334 V CB 1.512 33.017 31.823 -0.529 0.000 0.988 334 V HN 0.885 nan 8.190 nan 0.000 0.478 335 D N 4.611 124.976 120.400 -0.059 0.000 2.358 335 D HA 0.107 4.743 4.640 -0.006 0.000 0.258 335 D C 0.922 177.261 176.300 0.066 0.000 1.223 335 D CA 0.294 54.294 54.000 -0.000 0.000 0.886 335 D CB 1.004 41.818 40.800 0.024 0.000 1.120 335 D HN 0.572 nan 8.370 nan 0.000 0.482 336 L N 3.779 125.029 121.223 0.044 0.000 2.465 336 L HA 0.003 4.340 4.340 -0.006 0.000 0.224 336 L C 2.280 179.249 176.870 0.166 0.000 1.145 336 L CA 0.431 55.357 54.840 0.142 0.000 0.834 336 L CB -0.038 42.043 42.059 0.037 0.000 0.944 336 L HN 0.337 nan 8.230 nan 0.000 0.451 337 R N -0.576 119.975 120.500 0.086 0.000 2.193 337 R HA -0.054 4.283 4.340 -0.006 0.000 0.213 337 R C 1.906 178.225 176.300 0.032 0.000 1.055 337 R CA 1.499 57.629 56.100 0.050 0.000 0.995 337 R CB -0.436 29.883 30.300 0.032 0.000 0.893 337 R HN 0.385 nan 8.270 nan 0.000 0.459 338 T N -1.486 113.099 114.554 0.051 0.000 3.219 338 T HA 0.298 4.644 4.350 -0.006 0.000 0.249 338 T C 0.770 175.412 174.700 -0.097 0.000 1.099 338 T CA -0.117 61.987 62.100 0.007 0.000 0.988 338 T CB 0.056 68.950 68.868 0.044 0.000 0.999 338 T HN 0.145 nan 8.240 nan 0.000 0.550 339 A N 1.561 124.282 122.820 -0.165 0.000 2.531 339 A HA 0.509 4.826 4.320 -0.006 0.000 0.236 339 A C 0.501 177.905 177.584 -0.301 0.000 1.062 339 A CA -0.272 51.469 52.037 -0.493 0.000 0.760 339 A CB -0.017 18.737 19.000 -0.409 0.000 0.995 339 A HN 0.630 nan 8.150 nan 0.000 0.501 340 R N 2.427 122.752 120.500 -0.291 0.000 2.695 340 R HA 0.412 4.748 4.340 -0.006 0.000 0.288 340 R C -1.651 174.684 176.300 0.059 0.000 1.344 340 R CA -0.431 55.594 56.100 -0.126 0.000 1.005 340 R CB 1.298 31.522 30.300 -0.127 0.000 1.233 340 R HN 0.570 nan 8.270 nan 0.000 0.442 341 V N 5.820 125.754 119.914 0.032 0.000 2.572 341 V HA 0.138 4.254 4.120 -0.006 0.000 0.291 341 V C 0.758 176.994 176.094 0.238 0.000 1.039 341 V CA 0.603 62.976 62.300 0.122 0.000 1.055 341 V CB 0.786 32.633 31.823 0.041 0.000 0.969 341 V HN 0.742 nan 8.190 nan 0.000 0.482 342 F N 3.166 123.142 119.950 0.043 0.000 2.390 342 F HA 0.334 4.859 4.527 -0.004 0.000 0.281 342 F C 0.407 176.286 175.800 0.130 0.000 1.016 342 F CA 0.210 58.292 58.000 0.137 0.000 1.286 342 F CB 0.426 39.484 39.000 0.098 0.000 1.134 342 F HN 0.267 nan 8.300 nan 0.000 0.597 343 L N 0.482 121.848 121.223 0.238 0.000 2.365 343 L HA 0.345 4.682 4.340 -0.006 0.000 0.273 343 L C -0.927 175.991 176.870 0.081 0.000 1.000 343 L CA -0.798 54.124 54.840 0.137 0.000 0.819 343 L CB 1.847 43.932 42.059 0.042 0.000 1.284 343 L HN 0.002 nan 8.230 nan 0.000 0.418 344 E N 2.496 122.752 120.200 0.093 0.000 2.235 344 E HA 0.448 4.794 4.350 -0.006 0.000 0.252 344 E C -1.325 175.312 176.600 0.061 0.000 0.886 344 E CA -0.443 55.983 56.400 0.044 0.000 0.767 344 E CB 2.234 31.950 29.700 0.027 0.000 1.205 344 E HN 0.206 nan 8.360 nan 0.000 0.421 345 V N 2.405 122.347 119.914 0.046 0.000 2.394 345 V HA 0.434 4.551 4.120 -0.006 0.000 0.282 345 V C 0.311 176.395 176.094 -0.016 0.000 1.031 345 V CA -0.650 61.681 62.300 0.051 0.000 0.881 345 V CB 1.405 33.279 31.823 0.084 0.000 0.982 345 V HN 0.742 nan 8.190 nan 0.000 0.451 346 A N 5.141 127.939 122.820 -0.038 0.000 2.401 346 A HA 0.630 4.947 4.320 -0.006 0.000 0.259 346 A C 0.008 177.517 177.584 -0.124 0.000 1.103 346 A CA -0.256 51.730 52.037 -0.085 0.000 0.789 346 A CB 0.262 19.220 19.000 -0.071 0.000 1.035 346 A HN 0.758 nan 8.150 nan 0.000 0.491 347 E N 1.942 121.994 120.200 -0.247 0.000 2.293 347 E HA 0.410 4.757 4.350 -0.006 0.000 0.270 347 E C 0.051 176.493 176.600 -0.263 0.000 0.879 347 E CA -0.501 55.715 56.400 -0.306 0.000 0.756 347 E CB 1.760 31.068 29.700 -0.652 0.000 1.208 347 E HN 0.592 nan 8.360 nan 0.000 0.428 348 L N 0.912 122.081 121.223 -0.091 0.000 2.425 348 L HA 0.193 4.529 4.340 -0.006 0.000 0.215 348 L C 0.282 176.991 176.870 -0.268 0.000 1.065 348 L CA 0.474 55.227 54.840 -0.145 0.000 0.842 348 L CB 0.018 42.019 42.059 -0.096 0.000 1.033 348 L HN 0.378 nan 8.230 nan 0.000 0.474 349 H N -0.449 118.628 119.070 0.012 0.000 2.812 349 H HA 0.433 4.986 4.556 -0.006 0.000 0.355 349 H C -0.010 175.428 175.328 0.183 0.000 1.207 349 H CA -1.007 55.081 56.048 0.066 0.000 1.217 349 H CB 0.864 30.631 29.762 0.008 0.000 1.874 349 H HN -0.122 nan 8.280 nan 0.000 0.581 350 R N 1.108 121.780 120.500 0.288 0.000 3.039 350 R HA 0.391 4.727 4.340 -0.006 0.000 0.336 350 R C -0.712 175.691 176.300 0.171 0.000 1.258 350 R CA -0.283 55.958 56.100 0.235 0.000 1.125 350 R CB -0.366 29.987 30.300 0.088 0.000 1.427 350 R HN 0.418 nan 8.270 nan 0.000 0.588 351 K N -0.062 120.449 120.400 0.185 0.000 2.508 351 K HA 0.341 4.657 4.320 -0.006 0.000 0.260 351 K C -0.562 176.207 176.600 0.281 0.000 0.949 351 K CA -1.013 55.391 56.287 0.196 0.000 0.834 351 K CB 1.812 34.399 32.500 0.145 0.000 1.365 351 K HN 0.264 nan 8.250 nan 0.000 0.437 352 H N 1.019 120.124 119.070 0.059 0.000 2.862 352 H HA -0.180 4.372 4.556 -0.006 0.000 0.290 352 H C 0.570 175.944 175.328 0.076 0.000 1.211 352 H CA 0.234 56.319 56.048 0.062 0.000 1.140 352 H CB -1.464 28.329 29.762 0.051 0.000 1.341 352 H HN 0.453 nan 8.280 nan 0.000 0.392 353 L N -0.636 120.699 121.223 0.186 0.000 2.022 353 L HA 0.183 4.519 4.340 -0.006 0.000 0.204 353 L C 1.840 178.778 176.870 0.113 0.000 1.076 353 L CA 1.405 56.339 54.840 0.156 0.000 0.749 353 L CB -0.011 42.148 42.059 0.165 0.000 0.903 353 L HN 0.559 nan 8.230 nan 0.000 0.439 354 G N -1.523 107.330 108.800 0.088 0.000 2.286 354 G HA2 0.121 4.078 3.960 -0.006 0.000 0.118 354 G HA3 0.121 4.078 3.960 -0.006 0.000 0.118 354 G C -0.370 174.564 174.900 0.056 0.000 1.267 354 G CA -0.325 44.813 45.100 0.063 0.000 1.171 354 G HN 0.322 nan 8.290 nan 0.000 0.465 355 G N 0.476 109.304 108.800 0.047 0.000 4.876 355 G HA2 0.507 4.464 3.960 -0.006 0.000 0.304 355 G HA3 0.507 4.464 3.960 -0.006 0.000 0.304 355 G C 0.092 175.000 174.900 0.013 0.000 1.396 355 G CA 0.479 45.599 45.100 0.033 0.000 0.978 355 G HN 0.619 nan 8.290 nan 0.000 0.565 356 Q N 1.067 120.877 119.800 0.017 0.000 2.269 356 Q HA 0.188 4.525 4.340 -0.006 0.000 0.300 356 Q C -0.449 175.534 176.000 -0.028 0.000 1.070 356 Q CA 0.456 56.263 55.803 0.007 0.000 0.957 356 Q CB 0.450 29.202 28.738 0.024 0.000 1.131 356 Q HN 0.401 nan 8.270 nan 0.000 0.377 357 L N 5.669 126.859 121.223 -0.055 0.000 2.334 357 L HA 0.706 5.042 4.340 -0.006 0.000 0.273 357 L C -0.878 175.904 176.870 -0.146 0.000 1.013 357 L CA -1.112 53.650 54.840 -0.131 0.000 0.816 357 L CB 1.330 43.291 42.059 -0.164 0.000 1.278 357 L HN 0.672 nan 8.230 nan 0.000 0.431 358 L N -0.674 120.408 121.223 -0.234 0.000 2.789 358 L HA 0.566 4.903 4.340 -0.006 0.000 0.258 358 L C -1.590 175.119 176.870 -0.269 0.000 0.966 358 L CA -0.515 54.210 54.840 -0.191 0.000 0.916 358 L CB 1.066 43.082 42.059 -0.071 0.000 1.475 358 L HN 0.187 nan 8.230 nan 0.000 0.418 359 F N 0.366 120.313 119.950 -0.005 0.000 2.399 359 F HA 0.876 5.399 4.527 -0.007 0.000 0.328 359 F C 1.218 177.025 175.800 0.012 0.000 1.084 359 F CA 0.435 58.443 58.000 0.012 0.000 1.053 359 F CB 2.041 40.993 39.000 -0.080 0.000 1.209 359 F HN 0.822 nan 8.300 nan 0.000 0.502 360 G N 1.157 110.132 108.800 0.292 0.000 2.552 360 G HA2 0.450 4.406 3.960 -0.006 0.000 0.324 360 G HA3 0.450 4.406 3.960 -0.006 0.000 0.324 360 G C -2.245 172.677 174.900 0.037 0.000 1.217 360 G CA -1.567 43.602 45.100 0.116 0.000 0.989 360 G HN 0.383 nan 8.290 nan 0.000 0.490 361 P HA -0.043 nan 4.420 nan 0.000 0.221 361 P C 0.673 177.905 177.300 -0.113 0.000 1.145 361 P CA 1.027 64.079 63.100 -0.080 0.000 0.795 361 P CB 0.333 31.973 31.700 -0.100 0.000 0.775 362 D N -2.417 117.895 120.400 -0.147 0.000 2.349 362 D HA 0.153 4.789 4.640 -0.006 0.000 0.215 362 D C 1.643 177.575 176.300 -0.614 0.000 1.016 362 D CA 0.954 54.724 54.000 -0.383 0.000 0.870 362 D CB -0.279 40.249 40.800 -0.454 0.000 0.917 362 D HN 0.122 nan 8.370 nan 0.000 0.524 363 G N 0.029 108.630 108.800 -0.332 0.000 2.195 363 G HA2 -0.270 3.686 3.960 -0.006 0.000 0.246 363 G HA3 -0.270 3.686 3.960 -0.006 0.000 0.246 363 G C 0.317 175.204 174.900 -0.022 0.000 0.984 363 G CA -0.342 44.606 45.100 -0.253 0.000 0.633 363 G HN 0.331 nan 8.290 nan 0.000 0.525 364 F N -0.028 120.012 119.950 0.149 0.000 2.496 364 F HA 0.535 5.058 4.527 -0.007 0.000 0.344 364 F C 0.822 176.652 175.800 0.051 0.000 1.155 364 F CA -0.871 57.164 58.000 0.059 0.000 1.302 364 F CB 0.679 39.612 39.000 -0.112 0.000 1.159 364 F HN 0.114 nan 8.300 nan 0.000 0.595 365 L N 3.622 124.855 121.223 0.017 0.000 2.275 365 L HA 0.365 4.702 4.340 -0.006 0.000 0.288 365 L C -1.389 175.240 176.870 -0.401 0.000 1.046 365 L CA -0.541 54.077 54.840 -0.370 0.000 0.805 365 L CB 0.092 41.799 42.059 -0.587 0.000 1.193 365 L HN 0.355 nan 8.230 nan 0.000 0.426 366 Y N 5.455 125.560 120.300 -0.325 0.000 2.360 366 Y HA 0.609 5.156 4.550 -0.005 0.000 0.337 366 Y C -0.087 175.668 175.900 -0.241 0.000 1.039 366 Y CA -0.544 57.412 58.100 -0.240 0.000 1.109 366 Y CB 1.560 39.908 38.460 -0.187 0.000 1.201 366 Y HN 0.398 nan 8.280 nan 0.000 0.458 367 I N 5.206 125.731 120.570 -0.076 0.000 2.493 367 I HA 0.253 4.419 4.170 -0.006 0.000 0.279 367 I C -1.212 174.889 176.117 -0.026 0.000 1.045 367 I CA -0.623 60.624 61.300 -0.088 0.000 1.106 367 I CB 1.051 38.956 38.000 -0.159 0.000 1.216 367 I HN 0.413 nan 8.210 nan 0.000 0.459 368 I N 7.311 127.884 120.570 0.005 0.000 2.322 368 I HA 0.233 4.400 4.170 -0.006 0.000 0.292 368 I C -0.136 176.000 176.117 0.032 0.000 1.060 368 I CA 0.304 61.621 61.300 0.029 0.000 1.309 368 I CB 0.296 38.317 38.000 0.036 0.000 1.415 368 I HN 0.333 nan 8.210 nan 0.000 0.492 369 L N 6.052 127.303 121.223 0.046 0.000 2.341 369 L HA 0.668 5.004 4.340 -0.006 0.000 0.278 369 L C 0.840 177.756 176.870 0.076 0.000 1.005 369 L CA -0.716 54.163 54.840 0.064 0.000 0.818 369 L CB 1.554 43.660 42.059 0.079 0.000 1.259 369 L HN 0.650 nan 8.230 nan 0.000 0.418 370 G N 0.323 109.174 108.800 0.085 0.000 2.616 370 G HA2 0.141 4.097 3.960 -0.006 0.000 0.268 370 G HA3 0.141 4.097 3.960 -0.006 0.000 0.268 370 G C 0.499 175.482 174.900 0.138 0.000 1.213 370 G CA -0.226 44.934 45.100 0.100 0.000 0.926 370 G HN 0.823 nan 8.290 nan 0.000 0.523 371 D N -1.641 118.870 120.400 0.185 0.000 2.348 371 D HA 0.062 4.698 4.640 -0.006 0.000 0.216 371 D C 1.731 178.119 176.300 0.147 0.000 0.970 371 D CA 0.768 54.879 54.000 0.185 0.000 0.889 371 D CB -0.574 40.389 40.800 0.271 0.000 0.912 371 D HN 1.054 nan 8.370 nan 0.000 0.524 372 G N 0.796 109.704 108.800 0.181 0.000 2.283 372 G HA2 -0.368 3.588 3.960 -0.006 0.000 0.280 372 G HA3 -0.368 3.588 3.960 -0.006 0.000 0.280 372 G C 0.860 175.754 174.900 -0.010 0.000 1.029 372 G CA 0.470 45.645 45.100 0.125 0.000 0.840 372 G HN 0.294 nan 8.290 nan 0.000 0.505 373 M N -2.863 116.647 119.600 -0.150 0.000 2.875 373 M HA -0.207 4.270 4.480 -0.006 0.000 0.178 373 M C 0.826 176.963 176.300 -0.273 0.000 0.644 373 M CA 1.404 56.464 55.300 -0.400 0.000 0.665 373 M CB -2.074 30.062 32.600 -0.774 0.000 2.406 373 M HN 0.505 nan 8.290 nan 0.000 0.333 374 I N 1.916 122.447 120.570 -0.064 0.000 2.363 374 I HA 0.093 4.259 4.170 -0.006 0.000 0.292 374 I C 1.470 177.590 176.117 0.005 0.000 1.075 374 I CA -0.050 61.255 61.300 0.007 0.000 1.333 374 I CB 0.922 38.948 38.000 0.043 0.000 1.415 374 I HN 0.224 nan 8.210 nan 0.000 0.502 375 T N 2.961 117.513 114.554 -0.004 0.000 2.732 375 T HA 0.123 4.469 4.350 -0.006 0.000 0.287 375 T C 0.940 175.649 174.700 0.015 0.000 0.993 375 T CA -0.662 61.439 62.100 0.001 0.000 0.966 375 T CB 1.170 70.031 68.868 -0.010 0.000 1.047 375 T HN 0.457 nan 8.240 nan 0.000 0.527 376 L N 0.494 121.727 121.223 0.017 0.000 2.072 376 L HA 0.099 4.435 4.340 -0.006 0.000 0.205 376 L C 1.868 178.743 176.870 0.007 0.000 1.079 376 L CA 1.872 56.722 54.840 0.016 0.000 0.752 376 L CB -1.328 40.743 42.059 0.021 0.000 0.906 376 L HN 0.720 nan 8.230 nan 0.000 0.436 377 D N 0.055 120.458 120.400 0.005 0.000 2.123 377 D HA -0.195 4.442 4.640 -0.006 0.000 0.196 377 D C 1.747 178.048 176.300 0.001 0.000 0.992 377 D CA 1.534 55.535 54.000 0.002 0.000 0.833 377 D CB -0.255 40.546 40.800 0.002 0.000 0.954 377 D HN 0.409 nan 8.370 nan 0.000 0.455 378 D N 0.013 120.417 120.400 0.007 0.000 2.087 378 D HA -0.133 4.504 4.640 -0.006 0.000 0.192 378 D C 1.952 178.250 176.300 -0.004 0.000 0.993 378 D CA 0.893 54.898 54.000 0.008 0.000 0.828 378 D CB -0.354 40.461 40.800 0.024 0.000 0.968 378 D HN 0.270 nan 8.370 nan 0.000 0.448 379 M N 0.019 119.615 119.600 -0.006 0.000 2.632 379 M HA -0.059 4.418 4.480 -0.006 0.000 0.256 379 M C 1.707 177.992 176.300 -0.025 0.000 1.080 379 M CA 0.808 56.095 55.300 -0.021 0.000 1.084 379 M CB 0.061 32.648 32.600 -0.023 0.000 1.439 379 M HN 0.001 nan 8.290 nan 0.000 0.509 380 E N 0.798 120.989 120.200 -0.016 0.000 2.389 380 E HA -0.058 4.288 4.350 -0.006 0.000 0.199 380 E C 1.122 177.712 176.600 -0.017 0.000 0.978 380 E CA 0.335 56.725 56.400 -0.017 0.000 0.912 380 E CB 0.606 30.300 29.700 -0.011 0.000 0.907 380 E HN 0.587 nan 8.360 nan 0.000 0.494 381 E N -0.204 119.987 120.200 -0.015 0.000 2.714 381 E HA 0.184 4.531 4.350 -0.006 0.000 0.219 381 E C -0.067 176.523 176.600 -0.017 0.000 0.979 381 E CA -0.206 56.186 56.400 -0.014 0.000 1.092 381 E CB 0.615 30.309 29.700 -0.010 0.000 1.049 381 E HN 0.060 nan 8.360 nan 0.000 0.487 382 M N 2.055 121.643 119.600 -0.020 0.000 2.327 382 M HA 0.318 4.795 4.480 -0.006 0.000 0.298 382 M C -1.375 174.906 176.300 -0.032 0.000 1.065 382 M CA -0.751 54.534 55.300 -0.024 0.000 0.916 382 M CB 2.263 34.849 32.600 -0.022 0.000 1.630 382 M HN -0.042 nan 8.290 nan 0.000 0.442 383 D N 1.427 121.807 120.400 -0.033 0.000 2.264 383 D HA 0.402 5.039 4.640 -0.006 0.000 0.249 383 D C 0.821 177.095 176.300 -0.044 0.000 1.070 383 D CA 0.517 54.494 54.000 -0.039 0.000 0.912 383 D CB 1.555 42.334 40.800 -0.034 0.000 1.193 383 D HN 0.968 nan 8.370 nan 0.000 0.427 384 G N 1.156 109.924 108.800 -0.053 0.000 2.212 384 G HA2 -0.226 3.730 3.960 -0.006 0.000 0.255 384 G HA3 -0.226 3.730 3.960 -0.006 0.000 0.255 384 G C -0.038 174.823 174.900 -0.065 0.000 1.062 384 G CA -0.225 44.841 45.100 -0.057 0.000 0.815 384 G HN 0.378 nan 8.290 nan 0.000 0.497 385 L N -0.005 121.172 121.223 -0.076 0.000 2.360 385 L HA 0.502 4.838 4.340 -0.006 0.000 0.271 385 L C 1.936 178.731 176.870 -0.125 0.000 1.057 385 L CA 0.018 54.810 54.840 -0.081 0.000 0.803 385 L CB 1.447 43.468 42.059 -0.064 0.000 1.207 385 L HN 0.250 nan 8.230 nan 0.000 0.445 386 S N 0.822 116.452 115.700 -0.116 0.000 2.369 386 S HA -0.259 4.207 4.470 -0.006 0.000 0.225 386 S C 1.112 175.478 174.600 -0.390 0.000 1.043 386 S CA 2.286 60.382 58.200 -0.173 0.000 1.074 386 S CB -0.103 63.071 63.200 -0.043 0.000 0.962 386 S HN 0.975 nan 8.310 nan 0.000 0.433 387 D N -2.394 117.847 120.400 -0.265 0.000 2.911 387 D HA -0.129 4.508 4.640 -0.006 0.000 0.199 387 D C 0.070 176.202 176.300 -0.279 0.000 1.041 387 D CA 1.121 54.937 54.000 -0.306 0.000 1.013 387 D CB -1.627 38.928 40.800 -0.408 0.000 1.093 387 D HN 0.480 nan 8.370 nan 0.000 0.431 388 F N 0.023 119.967 119.950 -0.010 0.000 2.704 388 F HA 0.226 4.749 4.527 -0.007 0.000 0.304 388 F C 1.365 177.176 175.800 0.018 0.000 1.094 388 F CA 0.583 58.583 58.000 -0.001 0.000 1.275 388 F CB -0.244 38.755 39.000 -0.001 0.000 1.073 388 F HN -0.098 nan 8.300 nan 0.000 0.586 389 T N -1.358 113.296 114.554 0.166 0.000 2.928 389 T HA 0.404 4.750 4.350 -0.006 0.000 0.305 389 T C 1.404 176.182 174.700 0.130 0.000 1.035 389 T CA 0.305 62.484 62.100 0.131 0.000 1.145 389 T CB 1.034 69.958 68.868 0.094 0.000 0.963 389 T HN 0.624 nan 8.240 nan 0.000 0.545 390 G N 1.565 110.436 108.800 0.119 0.000 2.148 390 G HA2 -0.175 3.782 3.960 -0.006 0.000 0.254 390 G HA3 -0.175 3.782 3.960 -0.006 0.000 0.254 390 G C 0.158 175.121 174.900 0.105 0.000 0.981 390 G CA 0.347 45.502 45.100 0.092 0.000 0.670 390 G HN 1.762 nan 8.290 nan 0.000 0.528 391 S N -1.734 114.047 115.700 0.136 0.000 2.634 391 S HA 0.799 5.265 4.470 -0.006 0.000 0.296 391 S C -0.483 174.189 174.600 0.119 0.000 1.104 391 S CA -0.361 57.939 58.200 0.166 0.000 0.920 391 S CB 2.855 66.181 63.200 0.210 0.000 1.111 391 S HN 1.041 nan 8.310 nan 0.000 0.493 392 V N 2.615 122.610 119.914 0.135 0.000 2.350 392 V HA 0.392 4.508 4.120 -0.006 0.000 0.276 392 V C -0.182 175.958 176.094 0.077 0.000 1.028 392 V CA -0.585 61.781 62.300 0.110 0.000 0.860 392 V CB 0.411 32.325 31.823 0.151 0.000 0.990 392 V HN 0.759 nan 8.190 nan 0.000 0.453 393 L N 5.225 126.427 121.223 -0.035 0.000 2.379 393 L HA 0.702 5.038 4.340 -0.006 0.000 0.269 393 L C 0.299 177.013 176.870 -0.261 0.000 1.084 393 L CA -0.553 54.190 54.840 -0.161 0.000 0.802 393 L CB 1.099 42.974 42.059 -0.307 0.000 1.175 393 L HN 0.583 nan 8.230 nan 0.000 0.448 394 R N 3.446 123.748 120.500 -0.331 0.000 2.549 394 R HA 0.561 4.897 4.340 -0.006 0.000 0.291 394 R C -1.973 174.087 176.300 -0.400 0.000 1.164 394 R CA -0.466 55.306 56.100 -0.548 0.000 0.973 394 R CB 1.127 31.007 30.300 -0.700 0.000 1.210 394 R HN 0.667 nan 8.270 nan 0.000 0.422 395 L N 0.228 121.232 121.223 -0.365 0.000 2.371 395 L HA 0.663 4.999 4.340 -0.006 0.000 0.262 395 L C -0.827 176.033 176.870 -0.017 0.000 1.006 395 L CA -1.216 53.505 54.840 -0.197 0.000 0.818 395 L CB 2.024 43.883 42.059 -0.333 0.000 1.354 395 L HN 0.329 nan 8.230 nan 0.000 0.415 396 D N 1.129 121.606 120.400 0.129 0.000 2.396 396 D HA 0.287 4.923 4.640 -0.006 0.000 0.225 396 D C 0.816 177.341 176.300 0.376 0.000 1.121 396 D CA -0.466 53.738 54.000 0.340 0.000 0.853 396 D CB 1.934 42.936 40.800 0.337 0.000 1.043 396 D HN 0.522 nan 8.370 nan 0.000 0.500 397 V N 0.784 120.938 119.914 0.399 0.000 2.871 397 V HA 0.093 4.209 4.120 -0.006 0.000 0.256 397 V C 0.286 176.632 176.094 0.421 0.000 1.082 397 V CA 0.513 63.105 62.300 0.487 0.000 1.105 397 V CB -0.363 31.741 31.823 0.468 0.000 0.713 397 V HN 0.284 nan 8.190 nan 0.000 0.473 398 D N 3.273 123.889 120.400 0.360 0.000 2.470 398 D HA 0.397 5.034 4.640 -0.006 0.000 0.226 398 D C 0.604 177.037 176.300 0.221 0.000 1.196 398 D CA 0.744 54.911 54.000 0.277 0.000 0.979 398 D CB 0.492 41.437 40.800 0.242 0.000 1.059 398 D HN 0.772 nan 8.370 nan 0.000 0.515 399 T N -1.769 112.902 114.554 0.195 0.000 2.900 399 T HA 0.325 4.671 4.350 -0.006 0.000 0.295 399 T C -0.010 174.748 174.700 0.096 0.000 1.044 399 T CA -0.999 61.188 62.100 0.145 0.000 0.995 399 T CB 1.948 70.903 68.868 0.146 0.000 1.072 399 T HN -0.203 nan 8.240 nan 0.000 0.473 400 D N 2.450 122.889 120.400 0.064 0.000 2.690 400 D HA 0.270 4.906 4.640 -0.006 0.000 0.236 400 D C -0.047 176.261 176.300 0.013 0.000 1.218 400 D CA 0.017 54.032 54.000 0.024 0.000 0.829 400 D CB -0.005 40.803 40.800 0.014 0.000 1.009 400 D HN 0.463 nan 8.370 nan 0.000 0.482 401 M N -0.650 118.968 119.600 0.030 0.000 2.528 401 M HA 0.276 4.752 4.480 -0.006 0.000 0.321 401 M C 0.422 176.736 176.300 0.024 0.000 1.153 401 M CA -0.574 54.737 55.300 0.019 0.000 0.951 401 M CB 2.148 34.763 32.600 0.025 0.000 1.705 401 M HN -0.051 nan 8.290 nan 0.000 0.451 402 c N -0.128 118.481 118.600 0.014 0.000 3.270 402 c HA 0.038 4.604 4.570 -0.006 0.000 0.369 402 c C 1.889 176.018 174.090 0.064 0.000 1.326 402 c CA -0.151 56.206 56.329 0.047 0.000 1.846 402 c CB -0.495 42.011 42.510 -0.007 0.000 2.534 402 c HN 0.944 nan 8.230 nan 0.000 0.649 403 N N 2.559 121.267 118.700 0.013 0.000 2.515 403 N HA -0.026 4.711 4.740 -0.006 0.000 0.185 403 N C 0.173 175.649 175.510 -0.057 0.000 1.109 403 N CA 1.055 54.097 53.050 -0.012 0.000 0.903 403 N CB -0.230 38.243 38.487 -0.023 0.000 0.969 403 N HN 0.503 nan 8.380 nan 0.000 0.450 404 V N -4.775 115.094 119.914 -0.075 0.000 3.049 404 V HA 0.519 4.636 4.120 -0.006 0.000 0.309 404 V C -2.339 173.631 176.094 -0.207 0.000 1.148 404 V CA -1.610 60.578 62.300 -0.187 0.000 0.990 404 V CB 1.898 33.573 31.823 -0.247 0.000 1.039 404 V HN -0.316 nan 8.190 nan 0.000 0.430 405 P HA 0.172 nan 4.420 nan 0.000 0.224 405 P C -0.559 176.519 177.300 -0.371 0.000 1.157 405 P CA 1.069 63.830 63.100 -0.564 0.000 0.799 405 P CB -0.137 30.992 31.700 -0.951 0.000 0.809 406 Y N -3.159 117.007 120.300 -0.222 0.000 2.624 406 Y HA 0.678 5.226 4.550 -0.003 0.000 0.334 406 Y C -0.665 175.256 175.900 0.036 0.000 1.155 406 Y CA -1.799 56.312 58.100 0.019 0.000 1.046 406 Y CB 0.411 38.951 38.460 0.134 0.000 1.316 406 Y HN -0.227 nan 8.280 nan 0.000 0.457 407 S N 2.274 118.124 115.700 0.250 0.000 2.621 407 S HA 0.740 5.206 4.470 -0.006 0.000 0.302 407 S C -0.986 173.765 174.600 0.252 0.000 1.093 407 S CA -0.825 57.481 58.200 0.175 0.000 1.017 407 S CB 1.480 64.775 63.200 0.159 0.000 1.077 407 S HN 0.634 nan 8.310 nan 0.000 0.517 408 I N 2.152 122.863 120.570 0.235 0.000 2.371 408 I HA 0.375 4.541 4.170 -0.006 0.000 0.290 408 I C -2.406 173.825 176.117 0.191 0.000 1.028 408 I CA -2.489 58.950 61.300 0.232 0.000 1.345 408 I CB 0.334 38.507 38.000 0.288 0.000 1.407 408 I HN 0.453 nan 8.210 nan 0.000 0.501 409 P HA 0.199 nan 4.420 nan 0.000 0.268 409 P C 0.366 177.434 177.300 -0.387 0.000 1.204 409 P CA -0.293 62.580 63.100 -0.380 0.000 0.768 409 P CB 0.548 31.699 31.700 -0.915 0.000 0.842 410 R N 1.151 121.237 120.500 -0.690 0.000 2.127 410 R HA -0.106 4.230 4.340 -0.006 0.000 0.238 410 R C 1.951 178.029 176.300 -0.371 0.000 1.134 410 R CA 1.647 57.108 56.100 -1.064 0.000 0.975 410 R CB -1.496 28.346 30.300 -0.763 0.000 0.865 410 R HN 0.423 nan 8.270 nan 0.000 0.447 411 S N 0.620 116.215 115.700 -0.175 0.000 2.442 411 S HA -0.039 4.428 4.470 -0.006 0.000 0.236 411 S C 0.504 175.185 174.600 0.134 0.000 1.007 411 S CA 0.374 58.603 58.200 0.048 0.000 0.965 411 S CB -0.408 62.874 63.200 0.135 0.000 0.773 411 S HN 0.320 nan 8.310 nan 0.000 0.504 412 N N 2.180 120.906 118.700 0.044 0.000 2.395 412 N HA 0.083 4.820 4.740 -0.006 0.000 0.246 412 N C -1.895 173.618 175.510 0.004 0.000 1.246 412 N CA -1.373 51.722 53.050 0.075 0.000 0.879 412 N CB 0.264 38.804 38.487 0.088 0.000 1.098 412 N HN -0.023 nan 8.380 nan 0.000 0.444 413 P HA -0.096 nan 4.420 nan 0.000 0.217 413 P C 0.039 177.146 177.300 -0.322 0.000 1.150 413 P CA 1.482 64.365 63.100 -0.362 0.000 0.832 413 P CB 0.181 31.440 31.700 -0.736 0.000 0.787 414 H N -2.520 116.574 119.070 0.040 0.000 2.472 414 H HA 0.231 4.783 4.556 -0.006 0.000 0.287 414 H C -0.095 175.287 175.328 0.089 0.000 1.112 414 H CA -1.026 55.053 56.048 0.051 0.000 1.021 414 H CB -0.895 28.881 29.762 0.023 0.000 1.635 414 H HN 0.141 nan 8.280 nan 0.000 0.559 415 F N 1.957 121.947 119.950 0.067 0.000 2.495 415 F HA 0.097 4.620 4.527 -0.006 0.000 0.365 415 F C 1.189 177.019 175.800 0.050 0.000 1.090 415 F CA 0.148 58.177 58.000 0.048 0.000 1.235 415 F CB 0.445 39.458 39.000 0.023 0.000 1.119 415 F HN 0.208 nan 8.300 nan 0.000 0.562 416 N N 2.155 120.425 118.700 -0.716 0.000 2.782 416 N HA -0.256 4.481 4.740 -0.006 0.000 0.251 416 N C -0.966 174.450 175.510 -0.156 0.000 1.101 416 N CA 0.956 53.723 53.050 -0.472 0.000 0.764 416 N CB -1.131 37.164 38.487 -0.320 0.000 1.122 416 N HN 0.545 nan 8.380 nan 0.000 0.561 417 S N -0.499 115.152 115.700 -0.083 0.000 2.457 417 S HA 0.488 4.954 4.470 -0.006 0.000 0.289 417 S C 0.650 175.224 174.600 -0.043 0.000 1.163 417 S CA 0.166 58.361 58.200 -0.009 0.000 1.078 417 S CB 0.748 63.999 63.200 0.086 0.000 0.987 417 S HN 0.355 nan 8.310 nan 0.000 0.482 418 T N 2.199 116.729 114.554 -0.040 0.000 3.221 418 T HA 0.401 4.748 4.350 -0.006 0.000 0.246 418 T C 0.247 174.919 174.700 -0.047 0.000 0.952 418 T CA -0.583 61.489 62.100 -0.047 0.000 0.994 418 T CB -0.388 68.454 68.868 -0.044 0.000 1.127 418 T HN 0.541 nan 8.240 nan 0.000 0.549 419 N N 0.206 118.870 118.700 -0.061 0.000 1.862 419 N HA 0.112 4.848 4.740 -0.006 0.000 0.235 419 N C -0.528 174.906 175.510 -0.126 0.000 1.398 419 N CA 0.085 53.091 53.050 -0.073 0.000 0.779 419 N CB 0.878 39.335 38.487 -0.050 0.000 1.086 419 N HN 0.529 nan 8.380 nan 0.000 0.490 420 Q N 0.211 119.904 119.800 -0.178 0.000 2.418 420 Q HA 0.482 4.818 4.340 -0.006 0.000 0.282 420 Q C -2.758 173.112 176.000 -0.215 0.000 1.044 420 Q CA -1.922 53.695 55.803 -0.310 0.000 0.813 420 Q CB 2.933 31.238 28.738 -0.722 0.000 1.428 420 Q HN 0.041 nan 8.270 nan 0.000 0.402 421 P HA 0.075 nan 4.420 nan 0.000 0.270 421 P C -2.390 174.986 177.300 0.127 0.000 1.242 421 P CA -1.124 62.023 63.100 0.078 0.000 0.768 421 P CB 0.700 32.557 31.700 0.263 0.000 0.820 422 P HA -0.123 nan 4.420 nan 0.000 0.222 422 P C 1.082 178.473 177.300 0.152 0.000 1.147 422 P CA 1.263 64.465 63.100 0.170 0.000 0.790 422 P CB 0.167 31.936 31.700 0.114 0.000 0.780 423 E N -0.914 119.351 120.200 0.109 0.000 2.152 423 E HA -0.038 4.308 4.350 -0.006 0.000 0.192 423 E C 0.439 177.002 176.600 -0.062 0.000 0.983 423 E CA 0.418 56.773 56.400 -0.075 0.000 0.818 423 E CB -0.570 28.886 29.700 -0.406 0.000 0.758 423 E HN 0.031 nan 8.360 nan 0.000 0.467 424 V N 2.212 122.177 119.914 0.086 0.000 2.479 424 V HA -0.031 4.085 4.120 -0.006 0.000 0.281 424 V C 0.462 176.668 176.094 0.186 0.000 1.031 424 V CA 0.242 62.632 62.300 0.150 0.000 1.038 424 V CB 0.541 32.490 31.823 0.210 0.000 0.981 424 V HN 0.133 nan 8.190 nan 0.000 0.478 425 F N 4.174 124.120 119.950 -0.005 0.000 2.274 425 F HA 0.578 5.101 4.527 -0.007 0.000 0.288 425 F C 1.003 176.795 175.800 -0.013 0.000 1.069 425 F CA 0.861 58.822 58.000 -0.066 0.000 1.343 425 F CB 0.366 39.291 39.000 -0.125 0.000 1.089 425 F HN 0.540 nan 8.300 nan 0.000 0.517 426 A N -0.655 122.323 122.820 0.263 0.000 2.612 426 A HA 0.581 4.898 4.320 -0.006 0.000 0.293 426 A C -1.601 176.162 177.584 0.298 0.000 1.075 426 A CA -0.464 51.714 52.037 0.235 0.000 0.680 426 A CB 0.700 19.827 19.000 0.212 0.000 1.279 426 A HN 0.452 nan 8.150 nan 0.000 0.411 427 H N -1.343 117.772 119.070 0.075 0.000 2.908 427 H HA 0.833 5.386 4.556 -0.006 0.000 0.350 427 H C 0.330 175.664 175.328 0.010 0.000 1.217 427 H CA -0.744 55.335 56.048 0.051 0.000 1.168 427 H CB 1.438 31.238 29.762 0.063 0.000 1.891 427 H HN 2.003 nan 8.280 nan 0.000 0.566 428 G N -0.142 108.592 108.800 -0.110 0.000 2.613 428 G HA2 -0.095 3.861 3.960 -0.006 0.000 0.199 428 G HA3 -0.095 3.861 3.960 -0.006 0.000 0.199 428 G C -0.110 174.546 174.900 -0.406 0.000 0.991 428 G CA -0.094 44.852 45.100 -0.256 0.000 0.756 428 G HN 0.517 nan 8.290 nan 0.000 0.515 429 L N 0.788 121.847 121.223 -0.274 0.000 2.472 429 L HA 0.564 4.901 4.340 -0.006 0.000 0.260 429 L C 1.517 178.118 176.870 -0.448 0.000 1.209 429 L CA -0.624 54.036 54.840 -0.300 0.000 0.817 429 L CB 0.565 42.573 42.059 -0.085 0.000 1.106 429 L HN 0.131 nan 8.230 nan 0.000 0.479 430 H N -0.502 118.579 119.070 0.019 0.000 3.539 430 H HA 0.137 4.690 4.556 -0.006 0.000 0.134 430 H C -0.466 174.816 175.328 -0.077 0.000 1.139 430 H CA -0.169 55.899 56.048 0.034 0.000 1.031 430 H CB 0.343 30.125 29.762 0.034 0.000 1.174 430 H HN 0.447 nan 8.280 nan 0.000 0.297 431 D N 2.874 123.199 120.400 -0.125 0.000 2.551 431 D HA 0.259 4.895 4.640 -0.006 0.000 0.294 431 D C -2.698 173.503 176.300 -0.165 0.000 1.201 431 D CA -2.020 51.740 54.000 -0.401 0.000 0.941 431 D CB 0.816 41.058 40.800 -0.930 0.000 0.995 431 D HN 0.030 nan 8.370 nan 0.000 0.502 432 P HA 0.289 nan 4.420 nan 0.000 0.287 432 P C 0.571 177.869 177.300 -0.003 0.000 1.294 432 P CA -0.364 62.724 63.100 -0.021 0.000 0.776 432 P CB 1.521 33.225 31.700 0.007 0.000 0.889 433 G N 3.390 112.196 108.800 0.010 0.000 2.468 433 G HA2 0.069 4.026 3.960 -0.006 0.000 0.264 433 G HA3 0.069 4.026 3.960 -0.006 0.000 0.264 433 G C -0.355 174.590 174.900 0.075 0.000 1.460 433 G CA -0.663 44.458 45.100 0.035 0.000 1.060 433 G HN 0.479 nan 8.290 nan 0.000 0.543 434 R N -0.938 119.624 120.500 0.105 0.000 2.404 434 R HA 0.183 4.520 4.340 -0.006 0.000 0.315 434 R C -0.698 175.696 176.300 0.157 0.000 1.032 434 R CA -0.332 55.848 56.100 0.134 0.000 0.992 434 R CB -0.505 29.909 30.300 0.189 0.000 0.959 434 R HN 0.334 nan 8.270 nan 0.000 0.428 435 c N 4.638 123.320 118.600 0.137 0.000 2.415 435 c HA 0.384 4.951 4.570 -0.006 0.000 0.369 435 c C 0.883 175.065 174.090 0.154 0.000 1.279 435 c CA -0.814 55.614 56.329 0.165 0.000 1.886 435 c CB 0.135 42.719 42.510 0.123 0.000 2.468 435 c HN 0.854 nan 8.230 nan 0.000 0.553 436 A N 3.581 126.520 122.820 0.199 0.000 2.462 436 A HA 0.514 4.831 4.320 -0.006 0.000 0.243 436 A C -0.249 177.480 177.584 0.243 0.000 1.076 436 A CA 0.009 52.167 52.037 0.201 0.000 0.773 436 A CB 0.213 19.408 19.000 0.325 0.000 1.010 436 A HN 0.788 nan 8.150 nan 0.000 0.493 437 V N 3.240 123.258 119.914 0.172 0.000 2.443 437 V HA 0.270 4.386 4.120 -0.006 0.000 0.293 437 V C -0.777 175.361 176.094 0.073 0.000 1.021 437 V CA -0.634 61.730 62.300 0.107 0.000 0.848 437 V CB 1.616 33.458 31.823 0.031 0.000 0.998 437 V HN 0.939 nan 8.190 nan 0.000 0.424 438 D N 3.951 124.405 120.400 0.090 0.000 2.359 438 D HA 0.340 4.976 4.640 -0.006 0.000 0.230 438 D C 1.074 177.375 176.300 0.002 0.000 1.118 438 D CA -0.423 53.590 54.000 0.023 0.000 0.844 438 D CB 1.200 42.041 40.800 0.067 0.000 1.059 438 D HN 0.453 nan 8.370 nan 0.000 0.493 439 R N 2.122 122.617 120.500 -0.009 0.000 2.246 439 R HA 0.051 4.388 4.340 -0.006 0.000 0.199 439 R C 0.083 176.215 176.300 -0.280 0.000 0.984 439 R CA 0.386 56.424 56.100 -0.105 0.000 1.015 439 R CB 0.215 30.478 30.300 -0.060 0.000 0.930 439 R HN 0.443 nan 8.270 nan 0.000 0.475 440 H N 0.303 119.356 119.070 -0.029 0.000 2.348 440 H HA 0.275 4.828 4.556 -0.006 0.000 0.232 440 H C -2.519 172.800 175.328 -0.014 0.000 1.419 440 H CA -2.068 53.972 56.048 -0.014 0.000 1.416 440 H CB 0.672 30.428 29.762 -0.010 0.000 1.510 440 H HN -0.039 nan 8.280 nan 0.000 0.507 441 P HA -0.040 nan 4.420 nan 0.000 0.268 441 P C 1.326 178.658 177.300 0.052 0.000 1.204 441 P CA 0.007 63.142 63.100 0.058 0.000 0.768 441 P CB 1.135 32.868 31.700 0.056 0.000 0.842 442 T N -1.222 113.353 114.554 0.034 0.000 2.803 442 T HA -0.167 4.179 4.350 -0.006 0.000 0.269 442 T C 0.763 175.472 174.700 0.015 0.000 1.052 442 T CA 0.790 62.902 62.100 0.020 0.000 1.136 442 T CB -0.682 68.182 68.868 -0.006 0.000 0.864 442 T HN 0.336 nan 8.240 nan 0.000 0.467 443 D N 1.109 121.516 120.400 0.012 0.000 2.412 443 D HA 0.032 4.669 4.640 -0.006 0.000 0.257 443 D C 1.041 177.354 176.300 0.022 0.000 1.217 443 D CA -0.391 53.615 54.000 0.010 0.000 0.897 443 D CB 0.719 41.526 40.800 0.012 0.000 1.132 443 D HN 0.161 nan 8.370 nan 0.000 0.493 444 I N 4.680 125.261 120.570 0.018 0.000 2.264 444 I HA -0.252 3.914 4.170 -0.006 0.000 0.248 444 I C 1.260 177.392 176.117 0.025 0.000 1.111 444 I CA 1.320 62.634 61.300 0.022 0.000 1.382 444 I CB -0.186 37.824 38.000 0.017 0.000 1.060 444 I HN 0.319 nan 8.210 nan 0.000 0.418 445 N N 0.487 119.202 118.700 0.024 0.000 2.461 445 N HA 0.174 4.910 4.740 -0.006 0.000 0.188 445 N C -0.228 175.309 175.510 0.045 0.000 1.134 445 N CA 0.482 53.549 53.050 0.029 0.000 0.878 445 N CB -0.068 38.432 38.487 0.022 0.000 0.972 445 N HN 0.356 nan 8.380 nan 0.000 0.456 446 I N 0.099 120.698 120.570 0.047 0.000 2.436 446 I HA 0.186 4.353 4.170 -0.006 0.000 0.289 446 I C 0.691 176.835 176.117 0.044 0.000 1.010 446 I CA -0.533 60.804 61.300 0.062 0.000 1.098 446 I CB 1.924 39.964 38.000 0.065 0.000 1.266 446 I HN -0.224 nan 8.210 nan 0.000 0.434 447 N N 4.657 123.385 118.700 0.046 0.000 2.325 447 N HA 0.198 4.934 4.740 -0.006 0.000 0.182 447 N C -0.650 174.842 175.510 -0.030 0.000 1.088 447 N CA 0.394 53.448 53.050 0.007 0.000 0.879 447 N CB 0.571 39.072 38.487 0.023 0.000 0.983 447 N HN 0.503 nan 8.380 nan 0.000 0.471 448 L N -0.829 120.389 121.223 -0.007 0.000 2.672 448 L HA 0.429 4.766 4.340 -0.006 0.000 0.256 448 L C -1.570 175.295 176.870 -0.008 0.000 0.946 448 L CA -0.310 54.503 54.840 -0.046 0.000 0.889 448 L CB 1.752 43.739 42.059 -0.120 0.000 1.441 448 L HN -0.110 nan 8.230 nan 0.000 0.418 449 T N 4.915 119.476 114.554 0.013 0.000 2.991 449 T HA 0.675 5.021 4.350 -0.006 0.000 0.303 449 T C -1.465 173.289 174.700 0.090 0.000 1.015 449 T CA -0.479 61.668 62.100 0.078 0.000 1.007 449 T CB 0.620 69.587 68.868 0.165 0.000 1.034 449 T HN 0.468 nan 8.240 nan 0.000 0.446 450 I N 6.039 126.646 120.570 0.062 0.000 2.330 450 I HA 0.383 4.550 4.170 -0.006 0.000 0.286 450 I C -0.135 176.061 176.117 0.132 0.000 1.025 450 I CA -0.766 60.577 61.300 0.071 0.000 1.197 450 I CB 1.129 39.123 38.000 -0.011 0.000 1.358 450 I HN 0.656 nan 8.210 nan 0.000 0.467 451 L N 6.724 128.068 121.223 0.201 0.000 2.257 451 L HA 0.451 4.787 4.340 -0.006 0.000 0.290 451 L C -0.750 176.254 176.870 0.224 0.000 1.044 451 L CA -0.109 54.834 54.840 0.172 0.000 0.810 451 L CB 0.871 42.987 42.059 0.095 0.000 1.193 451 L HN 0.628 nan 8.230 nan 0.000 0.425 452 c N 2.346 121.021 118.600 0.125 0.000 2.379 452 c HA 0.430 4.997 4.570 -0.006 0.000 0.323 452 c C 0.564 174.696 174.090 0.070 0.000 1.262 452 c CA -0.900 55.509 56.329 0.134 0.000 1.581 452 c CB 1.234 43.788 42.510 0.072 0.000 2.221 452 c HN 0.819 nan 8.230 nan 0.000 0.497 453 S N 1.167 116.938 115.700 0.117 0.000 2.955 453 S HA 0.214 4.681 4.470 -0.006 0.000 0.294 453 S C -0.694 173.869 174.600 -0.062 0.000 1.198 453 S CA -0.228 57.951 58.200 -0.035 0.000 1.008 453 S CB -0.081 62.974 63.200 -0.243 0.000 1.279 453 S HN 0.750 nan 8.310 nan 0.000 0.508 454 D N 2.252 122.620 120.400 -0.054 0.000 2.277 454 D HA 0.256 4.892 4.640 -0.006 0.000 0.249 454 D C 0.921 177.185 176.300 -0.060 0.000 1.134 454 D CA -0.343 53.627 54.000 -0.049 0.000 0.863 454 D CB 1.561 42.349 40.800 -0.020 0.000 1.143 454 D HN 0.520 nan 8.370 nan 0.000 0.458 455 S N 2.357 118.010 115.700 -0.078 0.000 2.557 455 S HA 0.085 4.551 4.470 -0.006 0.000 0.223 455 S C 0.586 175.155 174.600 -0.051 0.000 0.969 455 S CA -0.536 57.620 58.200 -0.073 0.000 0.927 455 S CB -0.252 62.897 63.200 -0.085 0.000 0.806 455 S HN 0.553 nan 8.310 nan 0.000 0.489 461 S N -0.025 115.658 115.700 -0.029 0.000 2.429 461 S HA 0.754 5.220 4.470 -0.006 0.000 0.302 461 S C 0.620 175.197 174.600 -0.039 0.000 1.115 461 S CA 0.236 58.414 58.200 -0.037 0.000 1.095 461 S CB 1.732 64.901 63.200 -0.051 0.000 0.987 461 S HN 1.395 nan 8.310 nan 0.000 0.474 462 S N 2.547 118.217 115.700 -0.050 0.000 3.362 462 S HA 0.953 5.420 4.470 -0.006 0.000 0.235 462 S C -0.168 174.349 174.600 -0.138 0.000 1.026 462 S CA -0.478 57.662 58.200 -0.100 0.000 1.257 462 S CB 0.526 63.667 63.200 -0.098 0.000 1.187 462 S HN 2.097 nan 8.310 nan 0.000 0.660 463 A N 0.957 123.607 122.820 -0.282 0.000 2.508 463 A HA 0.566 4.883 4.320 -0.006 0.000 0.297 463 A C -0.667 176.642 177.584 -0.459 0.000 1.036 463 A CA -0.980 50.825 52.037 -0.387 0.000 0.957 463 A CB 0.548 19.172 19.000 -0.626 0.000 1.428 463 A HN 0.846 nan 8.150 nan 0.000 0.393 464 R N 2.931 123.323 120.500 -0.180 0.000 2.668 464 R HA 0.872 5.208 4.340 -0.006 0.000 0.279 464 R C -0.618 175.711 176.300 0.049 0.000 0.976 464 R CA -0.718 55.364 56.100 -0.029 0.000 0.978 464 R CB 1.965 32.261 30.300 -0.007 0.000 1.133 464 R HN 0.585 nan 8.270 nan 0.000 0.484 465 I N 2.520 123.182 120.570 0.153 0.000 2.730 465 I HA 0.340 4.506 4.170 -0.006 0.000 0.298 465 I C -1.714 174.480 176.117 0.129 0.000 1.089 465 I CA -1.410 59.982 61.300 0.154 0.000 1.041 465 I CB 2.372 40.503 38.000 0.219 0.000 1.235 465 I HN 0.650 nan 8.210 nan 0.000 0.423 466 L N 6.928 128.218 121.223 0.112 0.000 2.287 466 L HA 0.425 4.761 4.340 -0.006 0.000 0.287 466 L C -0.509 176.429 176.870 0.113 0.000 1.022 466 L CA -0.065 54.843 54.840 0.113 0.000 0.814 466 L CB 1.144 43.257 42.059 0.089 0.000 1.217 466 L HN 0.511 nan 8.230 nan 0.000 0.420 467 Q N 6.338 126.231 119.800 0.154 0.000 2.274 467 Q HA 0.438 4.774 4.340 -0.006 0.000 0.256 467 Q C -0.875 175.261 176.000 0.226 0.000 0.927 467 Q CA -0.045 55.858 55.803 0.167 0.000 0.939 467 Q CB 2.141 30.982 28.738 0.171 0.000 1.201 467 Q HN 0.651 nan 8.270 nan 0.000 0.426 468 I N 4.078 124.754 120.570 0.176 0.000 2.503 468 I HA 0.201 4.367 4.170 -0.006 0.000 0.277 468 I C -0.211 176.070 176.117 0.274 0.000 1.078 468 I CA -0.892 60.546 61.300 0.231 0.000 1.184 468 I CB 0.625 38.652 38.000 0.044 0.000 1.353 468 I HN 0.376 nan 8.210 nan 0.000 0.490 469 I N 5.454 126.254 120.570 0.384 0.000 2.752 469 I HA -0.091 4.076 4.170 -0.006 0.000 0.289 469 I C 1.066 177.292 176.117 0.182 0.000 1.197 469 I CA 0.432 61.861 61.300 0.215 0.000 1.432 469 I CB 0.158 38.228 38.000 0.115 0.000 1.359 469 I HN 0.512 nan 8.210 nan 0.000 0.571 470 K N 6.092 126.558 120.400 0.111 0.000 2.447 470 K HA 0.160 4.476 4.320 -0.006 0.000 0.281 470 K C 0.966 177.610 176.600 0.074 0.000 1.031 470 K CA 0.697 57.036 56.287 0.088 0.000 1.019 470 K CB 0.020 32.553 32.500 0.055 0.000 0.918 470 K HN 0.930 nan 8.250 nan 0.000 0.476 471 G N 3.221 112.072 108.800 0.086 0.000 2.179 471 G HA2 -0.334 3.623 3.960 -0.006 0.000 0.257 471 G HA3 -0.334 3.623 3.960 -0.006 0.000 0.257 471 G C -0.151 174.777 174.900 0.046 0.000 1.010 471 G CA 0.828 45.967 45.100 0.064 0.000 0.736 471 G HN 0.702 nan 8.290 nan 0.000 0.513 472 K N 0.407 120.845 120.400 0.063 0.000 2.213 472 K HA 0.433 4.749 4.320 -0.006 0.000 0.270 472 K C -1.022 175.595 176.600 0.027 0.000 1.002 472 K CA -0.783 55.478 56.287 -0.042 0.000 0.868 472 K CB 0.756 33.114 32.500 -0.235 0.000 1.093 472 K HN -0.005 nan 8.250 nan 0.000 0.454 473 D N 4.516 124.903 120.400 -0.021 0.000 2.500 473 D HA 0.075 4.711 4.640 -0.006 0.000 0.219 473 D C -0.918 175.389 176.300 0.011 0.000 1.137 473 D CA -0.270 53.757 54.000 0.045 0.000 0.946 473 D CB -0.252 40.558 40.800 0.017 0.000 1.022 473 D HN 0.344 nan 8.370 nan 0.000 0.518 474 Y N 1.760 122.057 120.300 -0.004 0.000 2.717 474 Y HA 0.014 4.560 4.550 -0.006 0.000 0.330 474 Y C 1.691 177.534 175.900 -0.095 0.000 1.217 474 Y CA 0.291 58.344 58.100 -0.079 0.000 1.506 474 Y CB 0.801 39.141 38.460 -0.201 0.000 1.268 474 Y HN 0.336 nan 8.280 nan 0.000 0.561 475 E N 1.148 121.360 120.200 0.020 0.000 2.538 475 E HA 0.106 4.452 4.350 -0.006 0.000 0.207 475 E C -0.427 176.150 176.600 -0.037 0.000 1.002 475 E CA 0.089 56.491 56.400 0.003 0.000 0.952 475 E CB 0.498 30.203 29.700 0.010 0.000 1.031 475 E HN 0.515 nan 8.360 nan 0.000 0.476 476 S N -0.356 115.300 115.700 -0.073 0.000 2.558 476 S HA 0.277 4.743 4.470 -0.006 0.000 0.277 476 S C -0.665 173.841 174.600 -0.157 0.000 1.143 476 S CA -0.953 57.173 58.200 -0.123 0.000 0.865 476 S CB 1.560 64.751 63.200 -0.015 0.000 1.102 476 S HN -0.059 nan 8.310 nan 0.000 0.454 477 E N 2.094 122.155 120.200 -0.232 0.000 2.452 477 E HA 0.220 4.567 4.350 -0.006 0.000 0.261 477 E C -2.218 174.340 176.600 -0.069 0.000 0.987 477 E CA -0.855 55.413 56.400 -0.220 0.000 0.926 477 E CB -0.153 29.539 29.700 -0.013 0.000 0.934 477 E HN 0.433 nan 8.360 nan 0.000 0.452 478 P HA 0.038 nan 4.420 nan 0.000 0.276 478 P C -0.821 176.514 177.300 0.058 0.000 1.244 478 P CA -0.478 62.664 63.100 0.071 0.000 0.801 478 P CB 1.015 32.811 31.700 0.160 0.000 1.006 479 S N 1.419 117.159 115.700 0.065 0.000 2.513 479 S HA 0.308 4.774 4.470 -0.006 0.000 0.276 479 S C 0.015 174.647 174.600 0.054 0.000 1.254 479 S CA -0.684 57.537 58.200 0.034 0.000 1.053 479 S CB -0.519 62.697 63.200 0.028 0.000 0.958 479 S HN 0.252 nan 8.310 nan 0.000 0.491 480 L N 5.349 126.590 121.223 0.030 0.000 2.513 480 L HA 0.133 4.469 4.340 -0.006 0.000 0.272 480 L C 0.046 176.955 176.870 0.065 0.000 1.187 480 L CA -0.107 54.763 54.840 0.051 0.000 0.895 480 L CB 0.043 42.111 42.059 0.014 0.000 1.147 480 L HN 0.532 nan 8.230 nan 0.000 0.483 481 L N 4.536 125.820 121.223 0.100 0.000 2.369 481 L HA 0.183 4.520 4.340 -0.006 0.000 0.279 481 L C 0.520 177.510 176.870 0.200 0.000 1.108 481 L CA 0.204 55.117 54.840 0.122 0.000 0.852 481 L CB 0.345 42.464 42.059 0.101 0.000 1.169 481 L HN 0.640 nan 8.230 nan 0.000 0.452 482 E N 5.151 125.451 120.200 0.167 0.000 2.156 482 E HA 0.505 4.852 4.350 -0.006 0.000 0.279 482 E C -1.405 175.346 176.600 0.251 0.000 0.965 482 E CA -0.635 55.856 56.400 0.151 0.000 0.789 482 E CB 1.004 30.738 29.700 0.057 0.000 1.098 482 E HN 0.379 nan 8.360 nan 0.000 0.397 483 F N 0.977 120.844 119.950 -0.138 0.000 2.668 483 F HA 0.519 5.043 4.527 -0.006 0.000 0.309 483 F C -1.524 174.136 175.800 -0.235 0.000 1.117 483 F CA -1.418 56.479 58.000 -0.172 0.000 0.951 483 F CB 1.027 39.904 39.000 -0.205 0.000 1.323 483 F HN 0.148 nan 8.300 nan 0.000 0.451 484 K N 2.819 123.092 120.400 -0.211 0.000 2.423 484 K HA 0.386 4.702 4.320 -0.006 0.000 0.234 484 K C -2.328 174.087 176.600 -0.309 0.000 1.051 484 K CA -1.365 54.747 56.287 -0.293 0.000 1.021 484 K CB 1.191 33.613 32.500 -0.129 0.000 1.474 484 K HN 0.424 nan 8.250 nan 0.000 0.474 485 P HA 0.032 nan 4.420 nan 0.000 0.212 485 P C -0.207 176.825 177.300 -0.447 0.000 1.163 485 P CA 0.139 62.895 63.100 -0.573 0.000 0.892 485 P CB 0.119 31.187 31.700 -1.054 0.000 0.766 486 F N 1.272 121.051 119.950 -0.285 0.000 2.604 486 F HA -0.049 4.475 4.527 -0.006 0.000 0.393 486 F C 2.061 177.784 175.800 -0.128 0.000 1.043 486 F CA 0.346 58.222 58.000 -0.207 0.000 1.227 486 F CB -1.029 37.822 39.000 -0.249 0.000 1.016 486 F HN -0.106 nan 8.300 nan 0.000 0.556 487 S N 0.995 116.745 115.700 0.083 0.000 2.414 487 S HA -0.252 4.214 4.470 -0.006 0.000 0.225 487 S C 0.592 175.211 174.600 0.032 0.000 1.041 487 S CA 1.763 59.987 58.200 0.039 0.000 1.114 487 S CB -0.350 62.874 63.200 0.040 0.000 1.064 487 S HN 0.724 nan 8.310 nan 0.000 0.420 488 N N -0.616 118.103 118.700 0.031 0.000 2.635 488 N HA 0.475 5.212 4.740 -0.006 0.000 0.260 488 N C -0.803 174.702 175.510 -0.009 0.000 1.078 488 N CA 0.869 53.924 53.050 0.009 0.000 1.012 488 N CB 1.337 39.826 38.487 0.003 0.000 1.677 488 N HN 0.645 nan 8.380 nan 0.000 0.514 489 G N 1.971 110.755 108.800 -0.027 0.000 2.375 489 G HA2 0.059 4.015 3.960 -0.006 0.000 0.663 489 G HA3 0.059 4.015 3.960 -0.006 0.000 0.663 489 G C -3.195 171.654 174.900 -0.085 0.000 1.391 489 G CA -1.046 44.026 45.100 -0.047 0.000 0.949 489 G HN 0.485 nan 8.290 nan 0.000 0.646 490 P HA 0.668 nan 4.420 nan 0.000 0.275 490 P C -0.663 176.556 177.300 -0.136 0.000 1.228 490 P CA -0.399 62.639 63.100 -0.103 0.000 0.786 490 P CB 0.877 32.539 31.700 -0.064 0.000 0.927 491 L N 2.061 123.181 121.223 -0.171 0.000 2.386 491 L HA 0.237 4.574 4.340 -0.006 0.000 0.271 491 L C 1.218 178.050 176.870 -0.063 0.000 0.993 491 L CA -0.365 54.381 54.840 -0.158 0.000 0.819 491 L CB 1.851 43.715 42.059 -0.324 0.000 1.294 491 L HN 0.125 nan 8.230 nan 0.000 0.414 492 V N 1.581 121.486 119.914 -0.015 0.000 2.261 492 V HA 0.170 4.287 4.120 -0.006 0.000 0.246 492 V C 1.096 177.240 176.094 0.083 0.000 1.047 492 V CA 1.891 64.191 62.300 -0.001 0.000 1.015 492 V CB -0.723 31.058 31.823 -0.070 0.000 0.642 492 V HN 0.970 nan 8.190 nan 0.000 0.446 493 G N -2.785 106.162 108.800 0.245 0.000 2.321 493 G HA2 0.558 4.514 3.960 -0.006 0.000 0.296 493 G HA3 0.558 4.514 3.960 -0.006 0.000 0.296 493 G C -0.751 174.270 174.900 0.201 0.000 1.287 493 G CA -0.022 45.264 45.100 0.309 0.000 0.846 493 G HN 0.674 nan 8.290 nan 0.000 0.508 494 G N -1.754 106.820 108.800 -0.377 0.000 2.788 494 G HA2 1.062 5.019 3.960 -0.006 0.000 0.293 494 G HA3 1.062 5.019 3.960 -0.006 0.000 0.293 494 G C -1.242 173.325 174.900 -0.556 0.000 1.392 494 G CA -0.023 44.234 45.100 -1.405 0.000 0.810 494 G HN 1.866 nan 8.290 nan 0.000 0.508 495 F N -2.655 116.936 119.950 -0.598 0.000 2.770 495 F HA 0.673 5.196 4.527 -0.006 0.000 0.313 495 F C -1.400 174.307 175.800 -0.154 0.000 1.154 495 F CA -1.406 56.446 58.000 -0.246 0.000 0.923 495 F CB 1.122 39.988 39.000 -0.223 0.000 1.301 495 F HN 0.457 nan 8.300 nan 0.000 0.449 496 V N 1.995 121.966 119.914 0.095 0.000 2.472 496 V HA 0.257 4.374 4.120 -0.006 0.000 0.290 496 V C -1.104 175.063 176.094 0.123 0.000 1.037 496 V CA -0.664 61.582 62.300 -0.089 0.000 0.908 496 V CB 1.437 33.114 31.823 -0.243 0.000 0.985 496 V HN 0.755 nan 8.190 nan 0.000 0.454 497 Y N 5.665 125.925 120.300 -0.067 0.000 2.452 497 Y HA 0.388 4.934 4.550 -0.006 0.000 0.348 497 Y C 1.013 176.821 175.900 -0.155 0.000 0.985 497 Y CA -0.331 57.762 58.100 -0.011 0.000 1.214 497 Y CB 0.403 38.867 38.460 0.006 0.000 1.136 497 Y HN 0.480 nan 8.280 nan 0.000 0.523 498 R N 4.626 124.811 120.500 -0.524 0.000 2.700 498 R HA 0.264 4.600 4.340 -0.006 0.000 0.377 498 R C 0.391 176.469 176.300 -0.371 0.000 1.130 498 R CA 0.049 55.904 56.100 -0.409 0.000 1.055 498 R CB 0.489 30.672 30.300 -0.194 0.000 1.387 498 R HN 0.857 nan 8.270 nan 0.000 0.580 499 G N -0.764 107.402 108.800 -1.056 0.000 2.557 499 G HA2 0.113 4.070 3.960 -0.006 0.000 0.292 499 G HA3 0.113 4.070 3.960 -0.006 0.000 0.292 499 G C 0.509 175.289 174.900 -0.199 0.000 1.237 499 G CA -0.359 44.315 45.100 -0.711 0.000 0.978 499 G HN 0.296 nan 8.290 nan 0.000 0.498 500 c N -1.542 117.035 118.600 -0.038 0.000 3.270 500 c HA 0.193 4.759 4.570 -0.006 0.000 0.369 500 c C 2.411 176.554 174.090 0.089 0.000 1.326 500 c CA 0.696 57.028 56.329 0.005 0.000 1.846 500 c CB -0.624 41.864 42.510 -0.037 0.000 2.534 500 c HN 0.824 nan 8.230 nan 0.000 0.649 501 Q N 2.037 121.931 119.800 0.157 0.000 2.096 501 Q HA -0.026 4.310 4.340 -0.006 0.000 0.204 501 Q C 0.984 177.092 176.000 0.180 0.000 0.982 501 Q CA 2.156 58.050 55.803 0.152 0.000 0.850 501 Q CB -0.247 28.584 28.738 0.155 0.000 0.901 501 Q HN 0.614 nan 8.270 nan 0.000 0.422 502 S N -1.234 114.657 115.700 0.319 0.000 2.503 502 S HA 0.318 4.785 4.470 -0.006 0.000 0.301 502 S C -0.092 174.692 174.600 0.307 0.000 1.087 502 S CA -0.644 57.715 58.200 0.264 0.000 1.042 502 S CB 1.299 64.624 63.200 0.208 0.000 1.043 502 S HN 0.419 nan 8.310 nan 0.000 0.489 503 E N 2.155 122.463 120.200 0.180 0.000 2.201 503 E HA 0.026 4.373 4.350 -0.006 0.000 0.193 503 E C 1.429 178.139 176.600 0.183 0.000 0.957 503 E CA 0.067 56.560 56.400 0.154 0.000 0.858 503 E CB 0.127 29.863 29.700 0.059 0.000 0.816 503 E HN 0.746 nan 8.360 nan 0.000 0.475 504 R N 0.593 121.182 120.500 0.149 0.000 2.343 504 R HA 0.048 4.384 4.340 -0.006 0.000 0.202 504 R C 1.396 177.816 176.300 0.199 0.000 1.023 504 R CA 0.520 56.706 56.100 0.142 0.000 1.084 504 R CB 0.037 30.384 30.300 0.078 0.000 0.956 504 R HN 0.069 nan 8.270 nan 0.000 0.478 505 L N -1.588 119.774 121.223 0.232 0.000 2.948 505 L HA 0.266 4.602 4.340 -0.006 0.000 0.259 505 L C -0.255 176.807 176.870 0.320 0.000 1.136 505 L CA -0.463 54.460 54.840 0.139 0.000 0.959 505 L CB 0.234 42.160 42.059 -0.221 0.000 1.370 505 L HN 0.146 nan 8.230 nan 0.000 0.552 506 Y N 1.454 121.956 120.300 0.337 0.000 2.745 506 Y HA 0.376 4.923 4.550 -0.006 0.000 0.335 506 Y C 1.398 177.368 175.900 0.117 0.000 1.212 506 Y CA 1.147 59.412 58.100 0.274 0.000 1.535 506 Y CB 0.035 38.575 38.460 0.133 0.000 1.220 506 Y HN 0.351 nan 8.280 nan 0.000 0.531 507 G N 3.025 111.598 108.800 -0.380 0.000 2.176 507 G HA2 -0.239 3.718 3.960 -0.006 0.000 0.232 507 G HA3 -0.239 3.718 3.960 -0.006 0.000 0.232 507 G C -0.000 174.780 174.900 -0.199 0.000 0.986 507 G CA 0.064 44.949 45.100 -0.360 0.000 0.643 507 G HN 0.704 nan 8.290 nan 0.000 0.522 508 S N 0.058 115.702 115.700 -0.094 0.000 2.554 508 S HA 0.651 5.117 4.470 -0.006 0.000 0.278 508 S C -0.143 174.384 174.600 -0.121 0.000 1.242 508 S CA -0.480 57.697 58.200 -0.038 0.000 1.051 508 S CB 0.824 64.038 63.200 0.023 0.000 0.986 508 S HN 0.291 nan 8.310 nan 0.000 0.502 509 Y N 1.048 121.392 120.300 0.074 0.000 2.346 509 Y HA 0.373 4.919 4.550 -0.006 0.000 0.330 509 Y C 0.248 176.094 175.900 -0.090 0.000 1.178 509 Y CA -0.253 57.886 58.100 0.064 0.000 1.331 509 Y CB 0.624 39.303 38.460 0.366 0.000 1.253 509 Y HN 0.247 nan 8.280 nan 0.000 0.529 510 V N 5.229 124.917 119.914 -0.377 0.000 2.419 510 V HA 0.315 4.431 4.120 -0.006 0.000 0.287 510 V C -1.013 174.694 176.094 -0.645 0.000 1.017 510 V CA -0.957 60.988 62.300 -0.590 0.000 0.844 510 V CB 0.477 31.581 31.823 -1.197 0.000 1.011 510 V HN 0.454 nan 8.190 nan 0.000 0.429 511 F N 2.347 122.232 119.950 -0.109 0.000 2.469 511 F HA 0.889 5.412 4.527 -0.006 0.000 0.332 511 F C 0.794 176.655 175.800 0.101 0.000 1.103 511 F CA -0.504 57.497 58.000 0.002 0.000 0.979 511 F CB 2.370 41.379 39.000 0.014 0.000 1.137 511 F HN 0.547 nan 8.300 nan 0.000 0.463 512 G N 0.961 109.930 108.800 0.282 0.000 2.642 512 G HA2 0.588 4.545 3.960 -0.006 0.000 0.293 512 G HA3 0.588 4.545 3.960 -0.006 0.000 0.293 512 G C -1.932 172.891 174.900 -0.129 0.000 1.341 512 G CA -0.794 44.198 45.100 -0.180 0.000 0.916 512 G HN 0.534 nan 8.290 nan 0.000 0.474 513 D N -2.128 118.098 120.400 -0.290 0.000 2.449 513 D HA 0.264 4.900 4.640 -0.006 0.000 0.250 513 D C 1.292 177.497 176.300 -0.160 0.000 1.050 513 D CA -1.021 52.879 54.000 -0.166 0.000 1.024 513 D CB 1.105 41.825 40.800 -0.133 0.000 1.218 513 D HN 0.506 nan 8.370 nan 0.000 0.566 514 R N -0.376 120.084 120.500 -0.066 0.000 2.328 514 R HA 0.028 4.364 4.340 -0.006 0.000 0.207 514 R C 0.171 176.464 176.300 -0.011 0.000 1.056 514 R CA 0.485 56.592 56.100 0.011 0.000 1.016 514 R CB -0.630 29.731 30.300 0.101 0.000 0.872 514 R HN 0.195 nan 8.270 nan 0.000 0.471 515 N N 0.457 119.102 118.700 -0.090 0.000 2.415 515 N HA 0.049 4.785 4.740 -0.006 0.000 0.176 515 N C 0.994 176.412 175.510 -0.153 0.000 1.042 515 N CA 1.230 54.190 53.050 -0.149 0.000 0.902 515 N CB 0.855 39.283 38.487 -0.098 0.000 0.986 515 N HN 0.520 nan 8.380 nan 0.000 0.447 516 G N 0.029 108.723 108.800 -0.177 0.000 2.159 516 G HA2 -0.210 3.747 3.960 -0.006 0.000 0.170 516 G HA3 -0.210 3.747 3.960 -0.006 0.000 0.170 516 G C -0.727 174.065 174.900 -0.179 0.000 1.007 516 G CA -0.583 44.440 45.100 -0.129 0.000 0.672 516 G HN 0.319 nan 8.290 nan 0.000 0.507 517 N N 0.318 118.840 118.700 -0.297 0.000 2.426 517 N HA 0.716 5.452 4.740 -0.006 0.000 0.275 517 N C -0.515 174.791 175.510 -0.341 0.000 1.019 517 N CA -0.041 52.904 53.050 -0.175 0.000 0.941 517 N CB 0.893 39.328 38.487 -0.086 0.000 1.123 517 N HN 0.166 nan 8.380 nan 0.000 0.486 518 F N 1.036 121.025 119.950 0.065 0.000 2.575 518 F HA 0.683 5.206 4.527 -0.006 0.000 0.330 518 F C -0.092 175.747 175.800 0.064 0.000 1.056 518 F CA -1.157 56.882 58.000 0.066 0.000 0.964 518 F CB 1.173 40.193 39.000 0.032 0.000 1.258 518 F HN 0.219 nan 8.300 nan 0.000 0.484 519 L N -1.129 120.265 121.223 0.284 0.000 2.491 519 L HA 0.886 5.222 4.340 -0.006 0.000 0.254 519 L C -0.775 176.212 176.870 0.194 0.000 1.048 519 L CA -0.641 54.324 54.840 0.209 0.000 0.855 519 L CB 1.676 43.855 42.059 0.201 0.000 1.466 519 L HN 0.530 nan 8.230 nan 0.000 0.409 520 T N 0.871 115.526 114.554 0.168 0.000 2.848 520 T HA 0.759 5.106 4.350 -0.006 0.000 0.285 520 T C -1.060 173.771 174.700 0.218 0.000 0.995 520 T CA -0.404 61.797 62.100 0.168 0.000 0.970 520 T CB 0.672 69.603 68.868 0.105 0.000 0.976 520 T HN 0.706 nan 8.240 nan 0.000 0.441 521 L N 4.186 125.602 121.223 0.322 0.000 2.334 521 L HA 0.696 5.033 4.340 -0.006 0.000 0.276 521 L C -0.208 176.975 176.870 0.521 0.000 1.014 521 L CA -0.819 54.252 54.840 0.385 0.000 0.815 521 L CB 1.996 44.222 42.059 0.279 0.000 1.268 521 L HN 0.694 nan 8.230 nan 0.000 0.428 522 Q N 2.189 122.252 119.800 0.438 0.000 2.353 522 Q HA 0.341 4.677 4.340 -0.006 0.000 0.275 522 Q C -1.579 174.352 176.000 -0.116 0.000 1.029 522 Q CA -0.491 55.443 55.803 0.218 0.000 0.848 522 Q CB 3.001 31.809 28.738 0.117 0.000 1.390 522 Q HN 0.664 nan 8.270 nan 0.000 0.401 523 Q N 0.399 119.924 119.800 -0.458 0.000 2.796 523 Q HA 0.668 5.005 4.340 -0.006 0.000 0.178 523 Q C -1.107 174.648 176.000 -0.408 0.000 1.063 523 Q CA -0.555 54.748 55.803 -0.834 0.000 0.848 523 Q CB 1.667 29.655 28.738 -1.249 0.000 3.016 523 Q HN 0.654 nan 8.270 nan 0.000 0.413 524 S N 0.124 115.596 115.700 -0.380 0.000 2.566 524 S HA 0.237 4.704 4.470 -0.006 0.000 0.273 524 S C -2.417 172.078 174.600 -0.175 0.000 1.157 524 S CA -0.891 57.180 58.200 -0.214 0.000 0.938 524 S CB 1.760 64.856 63.200 -0.174 0.000 1.087 524 S HN 0.454 nan 8.310 nan 0.000 0.474 525 P HA -0.106 nan 4.420 nan 0.000 0.217 525 P C 0.467 177.720 177.300 -0.078 0.000 1.151 525 P CA 1.079 64.129 63.100 -0.083 0.000 0.849 525 P CB -0.034 31.634 31.700 -0.054 0.000 0.787 526 V N -6.436 113.431 119.914 -0.079 0.000 2.919 526 V HA 0.629 4.746 4.120 -0.006 0.000 0.316 526 V C 1.182 177.225 176.094 -0.084 0.000 1.077 526 V CA 0.071 62.330 62.300 -0.068 0.000 0.977 526 V CB 0.777 32.571 31.823 -0.048 0.000 1.039 526 V HN 0.263 nan 8.190 nan 0.000 0.441 527 T N -1.245 113.266 114.554 -0.071 0.000 10.732 527 T HA -0.384 3.963 4.350 -0.006 0.000 0.396 527 T C 0.738 175.374 174.700 -0.106 0.000 1.605 527 T CA 1.679 63.736 62.100 -0.073 0.000 2.571 527 T CB -2.243 66.586 68.868 -0.064 0.000 2.779 527 T HN 1.985 nan 8.240 nan 0.000 1.025 528 K N 1.406 121.712 120.400 -0.156 0.000 3.078 528 K HA -0.212 4.104 4.320 -0.006 0.000 0.261 528 K C 0.053 176.469 176.600 -0.307 0.000 0.947 528 K CA 1.469 57.608 56.287 -0.246 0.000 0.702 528 K CB -1.479 30.916 32.500 -0.175 0.000 1.318 528 K HN 0.766 nan 8.250 nan 0.000 0.473 529 Q N -0.511 119.124 119.800 -0.275 0.000 2.180 529 Q HA 0.453 4.790 4.340 -0.006 0.000 0.241 529 Q C 0.044 175.838 176.000 -0.342 0.000 0.970 529 Q CA -0.148 55.544 55.803 -0.184 0.000 0.919 529 Q CB 0.678 29.381 28.738 -0.059 0.000 1.222 529 Q HN 0.247 nan 8.270 nan 0.000 0.482 530 W N 0.781 122.044 121.300 -0.062 0.000 2.706 530 W HA 0.410 5.067 4.660 -0.006 0.000 0.346 530 W C -0.280 176.224 176.519 -0.025 0.000 1.071 530 W CA -0.577 56.743 57.345 -0.042 0.000 1.206 530 W CB 1.258 30.698 29.460 -0.034 0.000 1.413 530 W HN 0.378 nan 8.180 nan 0.000 0.542 531 Q N 0.505 120.442 119.800 0.229 0.000 2.347 531 Q HA 0.651 4.988 4.340 -0.006 0.000 0.271 531 Q C -1.344 174.739 176.000 0.138 0.000 1.064 531 Q CA -1.158 54.727 55.803 0.136 0.000 0.800 531 Q CB 2.622 31.409 28.738 0.083 0.000 1.304 531 Q HN 0.356 nan 8.270 nan 0.000 0.438 532 E N 1.869 122.124 120.200 0.093 0.000 2.133 532 E HA 0.424 4.770 4.350 -0.006 0.000 0.274 532 E C -1.485 175.166 176.600 0.086 0.000 0.930 532 E CA -0.669 55.781 56.400 0.084 0.000 0.770 532 E CB 1.501 31.229 29.700 0.048 0.000 1.104 532 E HN 0.350 nan 8.360 nan 0.000 0.403 533 K N 3.214 123.675 120.400 0.102 0.000 2.345 533 K HA 0.478 4.795 4.320 -0.006 0.000 0.255 533 K C -2.666 173.997 176.600 0.106 0.000 0.934 533 K CA -2.332 54.011 56.287 0.094 0.000 0.801 533 K CB 1.311 33.866 32.500 0.092 0.000 1.137 533 K HN 0.225 nan 8.250 nan 0.000 0.424 534 P HA 0.011 nan 4.420 nan 0.000 0.268 534 P C -1.019 176.356 177.300 0.125 0.000 1.205 534 P CA -0.458 62.707 63.100 0.107 0.000 0.771 534 P CB 0.456 32.208 31.700 0.085 0.000 0.858 535 L N 5.161 126.476 121.223 0.154 0.000 2.283 535 L HA 0.324 4.660 4.340 -0.006 0.000 0.281 535 L C -0.364 176.614 176.870 0.179 0.000 1.033 535 L CA -0.718 54.220 54.840 0.163 0.000 0.848 535 L CB 0.041 42.176 42.059 0.126 0.000 1.226 535 L HN 0.422 nan 8.230 nan 0.000 0.429 536 c N 6.665 125.364 118.600 0.165 0.000 2.652 536 c HA 0.683 5.249 4.570 -0.006 0.000 0.412 536 c C 0.125 174.305 174.090 0.151 0.000 1.294 536 c CA -0.465 55.945 56.329 0.134 0.000 2.127 536 c CB -0.677 41.886 42.510 0.089 0.000 2.691 536 c HN 0.821 nan 8.230 nan 0.000 0.615 551 I N 2.578 123.210 120.570 0.103 0.000 2.395 551 I HA 0.027 4.194 4.170 -0.006 0.000 0.289 551 I C 1.317 177.416 176.117 -0.030 0.000 1.023 551 I CA 0.291 61.609 61.300 0.029 0.000 1.350 551 I CB 0.620 38.602 38.000 -0.031 0.000 1.409 551 I HN 0.463 nan 8.210 nan 0.000 0.507 552 L N 5.010 126.195 121.223 -0.064 0.000 2.642 552 L HA 0.553 4.889 4.340 -0.006 0.000 0.233 552 L C 0.905 177.677 176.870 -0.164 0.000 1.077 552 L CA 0.037 54.830 54.840 -0.079 0.000 0.879 552 L CB 0.014 42.054 42.059 -0.031 0.000 1.151 552 L HN 0.800 nan 8.230 nan 0.000 0.495 553 G N -0.801 107.819 108.800 -0.300 0.000 2.313 553 G HA2 0.344 4.301 3.960 -0.006 0.000 0.296 553 G HA3 0.344 4.301 3.960 -0.006 0.000 0.296 553 G C -1.880 172.712 174.900 -0.513 0.000 1.356 553 G CA -0.732 44.107 45.100 -0.434 0.000 0.833 553 G HN -0.204 nan 8.290 nan 0.000 0.552 554 F N -0.379 119.626 119.950 0.092 0.000 2.598 554 F HA 0.900 5.424 4.527 -0.006 0.000 0.327 554 F C 0.907 176.709 175.800 0.003 0.000 1.057 554 F CA -0.086 57.939 58.000 0.041 0.000 0.957 554 F CB 2.243 41.234 39.000 -0.015 0.000 1.278 554 F HN 0.837 nan 8.300 nan 0.000 0.484 555 G N -0.430 108.491 108.800 0.201 0.000 2.798 555 G HA2 0.636 4.593 3.960 -0.006 0.000 0.286 555 G HA3 0.636 4.593 3.960 -0.006 0.000 0.286 555 G C -2.076 172.931 174.900 0.179 0.000 1.389 555 G CA -0.646 44.544 45.100 0.150 0.000 0.894 555 G HN 0.632 nan 8.290 nan 0.000 0.488 556 E N 0.113 120.448 120.200 0.224 0.000 2.397 556 E HA 0.239 4.586 4.350 -0.006 0.000 0.293 556 E C -1.511 175.259 176.600 0.284 0.000 0.930 556 E CA -0.624 55.936 56.400 0.267 0.000 0.793 556 E CB 1.720 31.501 29.700 0.136 0.000 1.259 556 E HN 0.611 nan 8.360 nan 0.000 0.406 557 D N 2.352 122.945 120.400 0.321 0.000 2.411 557 D HA 0.007 4.643 4.640 -0.006 0.000 0.251 557 D C 0.863 177.046 176.300 -0.194 0.000 1.201 557 D CA -0.334 53.747 54.000 0.135 0.000 0.996 557 D CB 0.662 41.592 40.800 0.217 0.000 1.101 557 D HN 0.585 nan 8.370 nan 0.000 0.504 558 E N -0.968 119.010 120.200 -0.370 0.000 2.333 558 E HA -0.092 4.254 4.350 -0.006 0.000 0.198 558 E C 1.223 177.548 176.600 -0.459 0.000 1.007 558 E CA 0.566 56.477 56.400 -0.814 0.000 0.845 558 E CB -0.068 29.431 29.700 -0.335 0.000 0.766 558 E HN 0.474 nan 8.360 nan 0.000 0.507 559 L N -1.252 119.834 121.223 -0.228 0.000 2.607 559 L HA 0.281 4.618 4.340 -0.006 0.000 0.228 559 L C 1.448 178.246 176.870 -0.119 0.000 1.123 559 L CA 0.401 55.161 54.840 -0.132 0.000 0.890 559 L CB 0.485 42.506 42.059 -0.063 0.000 1.103 559 L HN 0.360 nan 8.230 nan 0.000 0.468 560 G N -0.533 108.186 108.800 -0.136 0.000 2.234 560 G HA2 -0.206 3.750 3.960 -0.006 0.000 0.235 560 G HA3 -0.206 3.750 3.960 -0.006 0.000 0.235 560 G C 0.180 175.009 174.900 -0.119 0.000 0.997 560 G CA -0.407 44.611 45.100 -0.137 0.000 0.623 560 G HN 0.283 nan 8.290 nan 0.000 0.514 561 E N 1.096 121.272 120.200 -0.039 0.000 2.384 561 E HA 0.406 4.753 4.350 -0.006 0.000 0.266 561 E C 1.065 177.612 176.600 -0.088 0.000 1.012 561 E CA 0.337 56.725 56.400 -0.020 0.000 0.901 561 E CB 1.479 31.122 29.700 -0.094 0.000 0.967 561 E HN 1.074 nan 8.360 nan 0.000 0.435 562 V N 1.112 120.948 119.914 -0.130 0.000 2.743 562 V HA 0.554 4.670 4.120 -0.006 0.000 0.301 562 V C -0.523 175.319 176.094 -0.420 0.000 1.057 562 V CA -0.611 61.534 62.300 -0.259 0.000 1.006 562 V CB 0.561 32.108 31.823 -0.460 0.000 1.024 562 V HN 0.507 nan 8.190 nan 0.000 0.473 563 Y N 1.737 121.962 120.300 -0.125 0.000 2.605 563 Y HA 0.749 5.296 4.550 -0.006 0.000 0.343 563 Y C -0.101 175.859 175.900 0.099 0.000 1.036 563 Y CA -0.961 57.139 58.100 0.001 0.000 1.065 563 Y CB 2.382 40.854 38.460 0.020 0.000 1.288 563 Y HN 0.561 nan 8.280 nan 0.000 0.481 564 I N 3.071 123.847 120.570 0.344 0.000 2.439 564 I HA 0.313 4.479 4.170 -0.006 0.000 0.285 564 I C -1.246 175.039 176.117 0.280 0.000 1.021 564 I CA -0.518 61.006 61.300 0.373 0.000 1.091 564 I CB 1.447 39.688 38.000 0.403 0.000 1.242 564 I HN 0.313 nan 8.210 nan 0.000 0.439 565 L N 6.502 127.817 121.223 0.154 0.000 2.257 565 L HA 0.445 4.781 4.340 -0.006 0.000 0.290 565 L C 0.237 177.156 176.870 0.081 0.000 1.044 565 L CA -0.065 54.820 54.840 0.074 0.000 0.810 565 L CB 1.236 43.301 42.059 0.010 0.000 1.193 565 L HN 0.675 nan 8.230 nan 0.000 0.425 566 S N 1.365 117.133 115.700 0.113 0.000 2.634 566 S HA 0.681 5.147 4.470 -0.006 0.000 0.296 566 S C -0.527 174.132 174.600 0.099 0.000 1.104 566 S CA -0.738 57.549 58.200 0.146 0.000 0.920 566 S CB 2.134 65.501 63.200 0.277 0.000 1.111 566 S HN 0.444 nan 8.310 nan 0.000 0.493 575 H N 1.669 120.728 119.070 -0.018 0.000 2.827 575 H HA -0.157 4.396 4.556 -0.006 0.000 0.330 575 H C 0.187 175.499 175.328 -0.027 0.000 1.236 575 H CA 1.355 57.384 56.048 -0.032 0.000 1.165 575 H CB -1.331 28.406 29.762 -0.042 0.000 1.532 575 H HN 0.704 nan 8.280 nan 0.000 0.434 576 N N -1.040 117.607 118.700 -0.088 0.000 1.958 576 N HA 0.146 4.882 4.740 -0.006 0.000 0.223 576 N C 0.756 176.222 175.510 -0.072 0.000 1.395 576 N CA 0.034 53.047 53.050 -0.062 0.000 0.737 576 N CB -0.067 38.426 38.487 0.010 0.000 1.155 576 N HN 0.515 nan 8.380 nan 0.000 0.529 577 G N 0.713 109.455 108.800 -0.096 0.000 2.559 577 G HA2 0.326 4.283 3.960 -0.006 0.000 0.235 577 G HA3 0.326 4.283 3.960 -0.006 0.000 0.235 577 G C -0.433 174.401 174.900 -0.109 0.000 1.266 577 G CA -0.031 45.024 45.100 -0.075 0.000 0.847 577 G HN 0.245 nan 8.290 nan 0.000 0.583 578 K N -0.194 120.137 120.400 -0.115 0.000 2.395 578 K HA 0.536 4.852 4.320 -0.006 0.000 0.247 578 K C -1.419 175.021 176.600 -0.267 0.000 0.973 578 K CA -0.974 55.170 56.287 -0.238 0.000 0.828 578 K CB 2.516 34.801 32.500 -0.359 0.000 1.272 578 K HN 0.281 nan 8.250 nan 0.000 0.439 579 L N 2.138 123.162 121.223 -0.331 0.000 2.325 579 L HA 0.443 4.779 4.340 -0.006 0.000 0.281 579 L C -1.818 174.915 176.870 -0.229 0.000 1.004 579 L CA -0.351 54.376 54.840 -0.189 0.000 0.823 579 L CB 0.625 42.618 42.059 -0.109 0.000 1.236 579 L HN 0.452 nan 8.230 nan 0.000 0.415 580 Y N 3.760 124.152 120.300 0.153 0.000 2.377 580 Y HA 0.511 5.058 4.550 -0.006 0.000 0.339 580 Y C 0.050 176.054 175.900 0.173 0.000 1.011 580 Y CA -0.583 57.602 58.100 0.141 0.000 1.093 580 Y CB 1.687 40.206 38.460 0.099 0.000 1.201 580 Y HN 0.510 nan 8.280 nan 0.000 0.455 581 K N 3.679 124.234 120.400 0.259 0.000 2.130 581 K HA 0.587 4.903 4.320 -0.006 0.000 0.268 581 K C -1.124 175.420 176.600 -0.093 0.000 0.983 581 K CA -0.432 55.804 56.287 -0.085 0.000 0.893 581 K CB 0.708 33.136 32.500 -0.119 0.000 1.066 581 K HN 0.702 nan 8.250 nan 0.000 0.450 582 I N 5.343 125.781 120.570 -0.219 0.000 2.315 582 I HA 0.183 4.350 4.170 -0.006 0.000 0.291 582 I C -0.254 175.809 176.117 -0.090 0.000 1.006 582 I CA -0.940 60.268 61.300 -0.152 0.000 1.265 582 I CB 1.317 39.163 38.000 -0.257 0.000 1.387 582 I HN 0.340 nan 8.210 nan 0.000 0.475 583 V N 1.779 121.704 119.914 0.019 0.000 2.823 583 V HA 0.559 4.675 4.120 -0.006 0.000 0.312 583 V C -0.831 175.358 176.094 0.157 0.000 1.072 583 V CA -0.745 61.593 62.300 0.064 0.000 0.937 583 V CB 2.167 34.006 31.823 0.026 0.000 1.013 583 V HN 0.597 nan 8.190 nan 0.000 0.430 584 D N 4.178 124.650 120.400 0.121 0.000 2.317 584 D HA 0.511 5.147 4.640 -0.006 0.000 0.234 584 D C -1.791 174.445 176.300 -0.106 0.000 1.112 584 D CA -2.197 51.779 54.000 -0.039 0.000 0.840 584 D CB 2.209 43.008 40.800 -0.002 0.000 1.078 584 D HN 0.357 nan 8.370 nan 0.000 0.486 585 P HA -0.114 nan 4.420 nan 0.000 0.219 585 P C 0.443 177.680 177.300 -0.104 0.000 1.146 585 P CA 1.114 64.145 63.100 -0.115 0.000 0.808 585 P CB 0.204 31.824 31.700 -0.134 0.000 0.779 586 K N -0.992 119.325 120.400 -0.139 0.000 2.551 586 K HA 0.059 4.375 4.320 -0.006 0.000 0.192 586 K C 0.516 177.079 176.600 -0.060 0.000 1.027 586 K CA 0.343 56.570 56.287 -0.100 0.000 1.059 586 K CB 0.096 32.523 32.500 -0.121 0.000 0.831 586 K HN 0.136 nan 8.250 nan 0.000 0.508 587 R N 0.135 120.606 120.500 -0.047 0.000 2.707 587 R HA 0.320 4.656 4.340 -0.006 0.000 0.272 587 R C -2.963 173.329 176.300 -0.013 0.000 1.011 587 R CA -2.170 53.918 56.100 -0.020 0.000 0.893 587 R CB 1.082 31.382 30.300 -0.000 0.000 1.233 587 R HN -0.160 nan 8.270 nan 0.000 0.464 588 P HA 0.149 nan 4.420 nan 0.000 0.271 588 P C 0.898 178.201 177.300 0.004 0.000 1.233 588 P CA -0.273 62.825 63.100 -0.004 0.000 0.789 588 P CB 0.605 32.303 31.700 -0.003 0.000 0.951 589 L N -0.457 120.769 121.223 0.006 0.000 2.265 589 L HA -0.045 4.292 4.340 -0.006 0.000 0.215 589 L C 1.155 178.033 176.870 0.014 0.000 1.117 589 L CA 1.456 56.303 54.840 0.012 0.000 0.782 589 L CB -0.230 41.837 42.059 0.013 0.000 0.914 589 L HN 0.401 nan 8.230 nan 0.000 0.441 590 M N -0.231 119.375 119.600 0.010 0.000 2.152 590 M HA 0.384 4.861 4.480 -0.006 0.000 0.215 590 M C -2.696 173.606 176.300 0.004 0.000 0.987 590 M CA -2.063 53.243 55.300 0.009 0.000 0.933 590 M CB 0.788 33.392 32.600 0.008 0.000 2.430 590 M HN -0.337 nan 8.290 nan 0.000 0.373 591 P HA 0.084 nan 4.420 nan 0.000 0.265 591 P C 0.125 177.421 177.300 -0.007 0.000 1.187 591 P CA 0.306 63.405 63.100 -0.002 0.000 0.766 591 P CB 0.707 32.406 31.700 -0.002 0.000 0.820 592 E N 1.715 121.910 120.200 -0.010 0.000 2.219 592 E HA -0.241 4.106 4.350 -0.006 0.000 0.198 592 E C 1.516 178.107 176.600 -0.015 0.000 0.998 592 E CA 1.601 57.994 56.400 -0.011 0.000 0.818 592 E CB -0.477 29.216 29.700 -0.012 0.000 0.741 592 E HN 0.686 nan 8.360 nan 0.000 0.477 593 E N -0.840 119.348 120.200 -0.019 0.000 2.427 593 E HA -0.065 4.281 4.350 -0.006 0.000 0.196 593 E C 1.115 177.698 176.600 -0.029 0.000 1.028 593 E CA 0.866 57.250 56.400 -0.027 0.000 0.864 593 E CB -0.159 29.520 29.700 -0.035 0.000 0.813 593 E HN 0.177 nan 8.360 nan 0.000 0.514 594 c N 1.165 119.752 118.600 -0.021 0.000 2.696 594 c HA 0.254 4.820 4.570 -0.006 0.000 0.264 594 c C 1.111 175.190 174.090 -0.018 0.000 1.288 594 c CA -0.628 55.688 56.329 -0.021 0.000 1.717 594 c CB -1.079 41.425 42.510 -0.009 0.000 1.893 594 c HN 0.277 nan 8.230 nan 0.000 0.577 595 R N 1.529 122.020 120.500 -0.015 0.000 2.694 595 R HA 0.451 4.788 4.340 -0.006 0.000 0.268 595 R C -0.236 176.055 176.300 -0.015 0.000 1.061 595 R CA 0.529 56.622 56.100 -0.012 0.000 1.133 595 R CB 0.319 30.614 30.300 -0.009 0.000 1.020 595 R HN 0.360 nan 8.270 nan 0.000 0.475 596 A N 1.725 124.538 122.820 -0.012 0.000 2.522 596 A HA 0.194 4.511 4.320 -0.006 0.000 0.290 596 A C -0.487 177.092 177.584 -0.007 0.000 1.047 596 A CA -0.781 51.248 52.037 -0.013 0.000 0.935 596 A CB 1.008 19.996 19.000 -0.020 0.000 1.451 596 A HN 0.597 nan 8.150 nan 0.000 0.398 597 T N 1.555 116.107 114.554 -0.004 0.000 2.923 597 T HA 0.232 4.578 4.350 -0.006 0.000 0.304 597 T C 0.596 175.298 174.700 0.003 0.000 1.044 597 T CA 0.509 62.609 62.100 0.000 0.000 1.141 597 T CB 0.230 69.099 68.868 0.002 0.000 1.023 597 T HN 0.650 nan 8.240 nan 0.000 0.533 598 V N 4.572 124.491 119.914 0.007 0.000 2.432 598 V HA 0.193 4.310 4.120 -0.006 0.000 0.271 598 V C 0.156 176.262 176.094 0.020 0.000 1.046 598 V CA -0.353 61.955 62.300 0.013 0.000 0.945 598 V CB 1.147 32.979 31.823 0.016 0.000 0.992 598 V HN 0.765 nan 8.190 nan 0.000 0.471 599 Q N 7.044 126.858 119.800 0.023 0.000 2.431 599 Q HA 0.383 4.719 4.340 -0.006 0.000 0.249 599 Q C -2.529 173.498 176.000 0.044 0.000 1.025 599 Q CA -1.618 54.203 55.803 0.030 0.000 0.835 599 Q CB 1.299 30.052 28.738 0.025 0.000 1.207 599 Q HN 0.469 nan 8.270 nan 0.000 0.490 600 P HA -0.074 nan 4.420 nan 0.000 0.266 600 P C -0.803 176.542 177.300 0.076 0.000 1.193 600 P CA 0.088 63.244 63.100 0.092 0.000 0.770 600 P CB 0.597 32.364 31.700 0.111 0.000 0.836 601 A N 3.248 126.111 122.820 0.072 0.000 2.511 601 A HA 0.143 4.460 4.320 -0.006 0.000 0.242 601 A C 0.210 177.791 177.584 -0.006 0.000 1.069 601 A CA 0.243 52.286 52.037 0.011 0.000 0.763 601 A CB -0.289 18.671 19.000 -0.067 0.000 1.001 601 A HN 0.420 nan 8.150 nan 0.000 0.498 602 Q N 0.847 120.646 119.800 -0.003 0.000 2.348 602 Q HA 0.384 4.721 4.340 -0.006 0.000 0.271 602 Q C -0.207 175.780 176.000 -0.021 0.000 1.067 602 Q CA -0.477 55.326 55.803 -0.001 0.000 0.839 602 Q CB 1.525 30.267 28.738 0.008 0.000 1.354 602 Q HN 0.744 nan 8.270 nan 0.000 0.447 603 T N 1.781 116.329 114.554 -0.010 0.000 2.934 603 T HA 0.072 4.418 4.350 -0.006 0.000 0.306 603 T C 0.501 175.180 174.700 -0.034 0.000 1.042 603 T CA -0.239 61.851 62.100 -0.017 0.000 1.145 603 T CB 0.001 68.868 68.868 -0.003 0.000 0.982 603 T HN 0.194 nan 8.240 nan 0.000 0.544 604 L N 3.776 124.968 121.223 -0.051 0.000 2.529 604 L HA 0.092 4.429 4.340 -0.006 0.000 0.287 604 L C 1.835 178.679 176.870 -0.044 0.000 1.241 604 L CA 1.028 55.831 54.840 -0.062 0.000 0.857 604 L CB 0.231 42.246 42.059 -0.073 0.000 1.113 604 L HN 0.973 nan 8.230 nan 0.000 0.504 605 T N -3.769 110.760 114.554 -0.042 0.000 3.009 605 T HA 0.134 4.481 4.350 -0.006 0.000 0.267 605 T C 0.551 175.230 174.700 -0.035 0.000 0.942 605 T CA 0.218 62.297 62.100 -0.035 0.000 0.883 605 T CB -0.131 68.722 68.868 -0.025 0.000 1.192 605 T HN 0.579 nan 8.240 nan 0.000 0.524 606 S N 1.578 117.259 115.700 -0.031 0.000 2.554 606 S HA 0.017 4.484 4.470 -0.006 0.000 0.290 606 S C 1.148 175.736 174.600 -0.021 0.000 1.309 606 S CA 0.006 58.197 58.200 -0.016 0.000 1.047 606 S CB 0.903 64.096 63.200 -0.011 0.000 0.828 606 S HN 0.509 nan 8.310 nan 0.000 0.509 607 E N 0.831 121.032 120.200 0.002 0.000 2.070 607 E HA -0.247 4.099 4.350 -0.006 0.000 0.197 607 E C 2.175 178.745 176.600 -0.051 0.000 1.004 607 E CA 1.779 58.169 56.400 -0.017 0.000 0.805 607 E CB -0.284 29.468 29.700 0.087 0.000 0.744 607 E HN 0.833 nan 8.360 nan 0.000 0.451 608 c N 0.801 119.461 118.600 0.101 0.000 2.413 608 c HA -0.150 4.416 4.570 -0.006 0.000 0.278 608 c C 3.128 177.223 174.090 0.009 0.000 1.224 608 c CA 2.072 58.504 56.329 0.171 0.000 1.732 608 c CB -1.326 41.277 42.510 0.155 0.000 2.050 608 c HN 0.666 nan 8.230 nan 0.000 0.463 609 S N -0.105 115.589 115.700 -0.010 0.000 2.537 609 S HA -0.137 4.330 4.470 -0.006 0.000 0.240 609 S C 1.985 176.543 174.600 -0.071 0.000 0.981 609 S CA 1.285 59.465 58.200 -0.034 0.000 0.948 609 S CB -0.739 62.441 63.200 -0.032 0.000 0.759 609 S HN 0.796 nan 8.310 nan 0.000 0.531 610 R N 0.924 121.356 120.500 -0.113 0.000 2.105 610 R HA 0.269 4.606 4.340 -0.006 0.000 0.214 610 R C 0.819 176.997 176.300 -0.203 0.000 1.091 610 R CA 1.146 57.162 56.100 -0.140 0.000 1.007 610 R CB 0.022 30.238 30.300 -0.140 0.000 0.912 610 R HN 0.630 nan 8.270 nan 0.000 0.450 611 L N -2.185 118.835 121.223 -0.337 0.000 2.980 611 L HA 0.475 4.811 4.340 -0.006 0.000 0.314 611 L C -0.961 175.646 176.870 -0.438 0.000 1.303 611 L CA -0.924 53.666 54.840 -0.416 0.000 0.785 611 L CB 1.039 42.772 42.059 -0.544 0.000 1.190 611 L HN -0.067 nan 8.230 nan 0.000 0.567 612 c N 1.839 120.333 118.600 -0.177 0.000 2.258 612 c HA 0.660 5.227 4.570 -0.006 0.000 0.321 612 c C 0.394 174.464 174.090 -0.033 0.000 1.168 612 c CA -0.159 56.184 56.329 0.022 0.000 1.531 612 c CB 0.065 42.657 42.510 0.137 0.000 2.095 612 c HN 0.764 nan 8.230 nan 0.000 0.449 613 R N 4.031 124.487 120.500 -0.073 0.000 2.668 613 R HA 0.494 4.830 4.340 -0.006 0.000 0.279 613 R C 0.082 176.237 176.300 -0.241 0.000 0.976 613 R CA -0.529 55.478 56.100 -0.156 0.000 0.978 613 R CB 0.674 30.848 30.300 -0.209 0.000 1.133 613 R HN 0.884 nan 8.270 nan 0.000 0.484 614 N N 0.202 118.733 118.700 -0.281 0.000 2.648 614 N HA -0.189 4.548 4.740 -0.006 0.000 0.265 614 N C -0.425 175.003 175.510 -0.137 0.000 1.100 614 N CA 0.423 53.259 53.050 -0.357 0.000 0.715 614 N CB -0.628 37.234 38.487 -1.043 0.000 0.881 614 N HN 0.996 nan 8.380 nan 0.000 0.548 615 G N -0.184 108.606 108.800 -0.018 0.000 2.359 615 G HA2 0.225 4.181 3.960 -0.006 0.000 0.314 615 G HA3 0.225 4.181 3.960 -0.006 0.000 0.314 615 G C -1.142 173.823 174.900 0.109 0.000 1.364 615 G CA -0.570 44.569 45.100 0.066 0.000 0.978 615 G HN 0.400 nan 8.290 nan 0.000 0.615 616 Y N -2.014 118.294 120.300 0.013 0.000 2.618 616 Y HA 0.813 5.359 4.550 -0.006 0.000 0.326 616 Y C 0.338 176.255 175.900 0.029 0.000 1.168 616 Y CA -1.415 56.695 58.100 0.017 0.000 1.269 616 Y CB 1.095 39.565 38.460 0.018 0.000 1.388 616 Y HN 0.657 nan 8.280 nan 0.000 0.528 617 c N 2.123 120.785 118.600 0.103 0.000 2.322 617 c HA 0.529 5.095 4.570 -0.006 0.000 0.324 617 c C 0.376 174.527 174.090 0.100 0.000 1.284 617 c CA -0.599 55.736 56.329 0.010 0.000 1.606 617 c CB 0.208 42.746 42.510 0.046 0.000 2.251 617 c HN 0.909 nan 8.230 nan 0.000 0.502 618 T N 0.872 115.430 114.554 0.007 0.000 2.860 618 T HA 0.202 4.548 4.350 -0.006 0.000 0.299 618 T C -1.820 172.925 174.700 0.075 0.000 1.045 618 T CA -0.971 61.200 62.100 0.118 0.000 1.071 618 T CB 0.530 69.442 68.868 0.073 0.000 0.985 618 T HN 0.420 nan 8.240 nan 0.000 0.537 619 P HA -0.015 nan 4.420 nan 0.000 0.226 619 P C 1.163 178.429 177.300 -0.056 0.000 1.146 619 P CA 0.856 63.898 63.100 -0.096 0.000 0.773 619 P CB -0.271 31.335 31.700 -0.156 0.000 0.772 620 T N -5.538 109.035 114.554 0.030 0.000 3.206 620 T HA 0.411 4.757 4.350 -0.006 0.000 0.253 620 T C 1.416 176.130 174.700 0.022 0.000 1.042 620 T CA 0.172 62.296 62.100 0.040 0.000 0.931 620 T CB -0.770 68.135 68.868 0.062 0.000 1.029 620 T HN 0.204 nan 8.240 nan 0.000 0.564 621 G N 1.610 110.418 108.800 0.013 0.000 2.148 621 G HA2 -0.300 3.656 3.960 -0.006 0.000 0.254 621 G HA3 -0.300 3.656 3.960 -0.006 0.000 0.254 621 G C -0.066 174.845 174.900 0.018 0.000 0.981 621 G CA 0.354 45.468 45.100 0.023 0.000 0.670 621 G HN 0.849 nan 8.290 nan 0.000 0.528 622 K N -0.021 120.368 120.400 -0.020 0.000 2.205 622 K HA 0.502 4.818 4.320 -0.006 0.000 0.279 622 K C 0.323 176.853 176.600 -0.116 0.000 1.027 622 K CA -0.424 55.817 56.287 -0.077 0.000 0.932 622 K CB 0.782 33.233 32.500 -0.083 0.000 1.032 622 K HN 0.298 nan 8.250 nan 0.000 0.466 623 c N 6.975 125.490 118.600 -0.143 0.000 2.192 623 c HA 0.358 4.924 4.570 -0.006 0.000 0.337 623 c C 0.052 174.010 174.090 -0.220 0.000 1.103 623 c CA -0.804 55.443 56.329 -0.137 0.000 1.581 623 c CB -1.754 40.763 42.510 0.011 0.000 2.070 623 c HN 0.779 nan 8.230 nan 0.000 0.485 624 c N 5.854 124.221 118.600 -0.388 0.000 2.576 624 c HA 0.298 4.864 4.570 -0.006 0.000 0.401 624 c C 0.889 174.856 174.090 -0.204 0.000 1.314 624 c CA -0.435 55.670 56.329 -0.373 0.000 1.855 624 c CB -1.632 40.467 42.510 -0.686 0.000 2.537 624 c HN 0.931 nan 8.230 nan 0.000 0.578 625 c N 4.279 122.841 118.600 -0.064 0.000 2.527 625 c HA 0.473 5.039 4.570 -0.006 0.000 0.396 625 c C 1.009 175.168 174.090 0.115 0.000 1.289 625 c CA -0.548 55.809 56.329 0.047 0.000 2.047 625 c CB -0.347 42.222 42.510 0.098 0.000 2.568 625 c HN 1.012 nan 8.230 nan 0.000 0.573 626 S N 3.007 118.815 115.700 0.180 0.000 2.603 626 S HA 0.355 4.821 4.470 -0.006 0.000 0.268 626 S C -2.816 171.937 174.600 0.256 0.000 1.317 626 S CA -0.963 57.366 58.200 0.216 0.000 1.012 626 S CB -0.074 63.258 63.200 0.219 0.000 0.926 626 S HN 0.586 nan 8.310 nan 0.000 0.539 627 P HA 0.226 nan 4.420 nan 0.000 0.256 627 P C 0.821 178.151 177.300 0.050 0.000 1.173 627 P CA 1.452 64.606 63.100 0.090 0.000 0.768 627 P CB -0.153 31.582 31.700 0.058 0.000 0.758 628 G N 0.991 109.743 108.800 -0.080 0.000 2.143 628 G HA2 -0.132 3.825 3.960 -0.006 0.000 0.175 628 G HA3 -0.132 3.825 3.960 -0.006 0.000 0.175 628 G C -0.810 173.610 174.900 -0.800 0.000 1.004 628 G CA -0.876 43.979 45.100 -0.408 0.000 0.671 628 G HN 0.415 nan 8.290 nan 0.000 0.512 629 W N 0.114 121.417 121.300 0.005 0.000 3.167 629 W HA 0.647 5.305 4.660 -0.003 0.000 0.324 629 W C 0.006 176.522 176.519 -0.005 0.000 1.230 629 W CA -0.503 56.845 57.345 0.005 0.000 1.184 629 W CB 1.171 30.638 29.460 0.012 0.000 1.414 629 W HN 0.393 nan 8.180 nan 0.000 0.551 630 E N 1.042 121.393 120.200 0.252 0.000 2.460 630 E HA 0.812 5.159 4.350 -0.006 0.000 0.277 630 E C 0.025 176.687 176.600 0.104 0.000 1.010 630 E CA -1.007 55.466 56.400 0.123 0.000 0.838 630 E CB 1.845 31.581 29.700 0.060 0.000 1.448 630 E HN 0.927 nan 8.360 nan 0.000 0.462 631 G N 0.708 109.530 108.800 0.037 0.000 2.663 631 G HA2 -0.183 3.773 3.960 -0.006 0.000 0.686 631 G HA3 -0.183 3.773 3.960 -0.006 0.000 0.686 631 G C -0.217 174.644 174.900 -0.065 0.000 1.288 631 G CA -0.055 45.050 45.100 0.007 0.000 0.836 631 G HN 0.568 nan 8.290 nan 0.000 0.584 632 D N -0.247 120.072 120.400 -0.136 0.000 2.160 632 D HA -0.112 4.525 4.640 -0.006 0.000 0.189 632 D C 1.742 177.708 176.300 -0.557 0.000 1.003 632 D CA 2.350 56.116 54.000 -0.391 0.000 0.846 632 D CB -0.171 40.353 40.800 -0.459 0.000 0.949 632 D HN 0.339 nan 8.370 nan 0.000 0.446 633 F N -0.570 119.367 119.950 -0.023 0.000 2.850 633 F HA 0.272 4.797 4.527 -0.003 0.000 0.306 633 F C 0.245 176.010 175.800 -0.057 0.000 1.162 633 F CA -0.669 57.303 58.000 -0.047 0.000 1.327 633 F CB -0.091 38.878 39.000 -0.051 0.000 0.953 633 F HN -0.089 nan 8.300 nan 0.000 0.507 634 c N 1.040 119.688 118.600 0.080 0.000 4.056 634 c HA -0.202 4.364 4.570 -0.006 0.000 0.302 634 c C 1.794 175.921 174.090 0.061 0.000 1.356 634 c CA 0.055 56.440 56.329 0.093 0.000 2.074 634 c CB -1.900 40.623 42.510 0.022 0.000 1.328 634 c HN 0.552 nan 8.230 nan 0.000 0.684 635 R N -0.574 120.006 120.500 0.134 0.000 2.221 635 R HA 0.084 4.421 4.340 -0.006 0.000 0.195 635 R C 0.849 177.316 176.300 0.279 0.000 0.956 635 R CA 0.352 56.531 56.100 0.132 0.000 1.064 635 R CB -0.451 29.904 30.300 0.092 0.000 1.049 635 R HN 0.590 nan 8.270 nan 0.000 0.534 636 T N 2.751 117.444 114.554 0.232 0.000 2.761 636 T HA 0.289 4.635 4.350 -0.006 0.000 0.287 636 T C 0.306 175.145 174.700 0.232 0.000 0.931 636 T CA -0.048 62.164 62.100 0.187 0.000 1.164 636 T CB 0.764 69.695 68.868 0.105 0.000 0.876 636 T HN 0.193 nan 8.240 nan 0.000 0.534 637 A N 3.993 126.910 122.820 0.163 0.000 2.483 637 A HA 0.394 4.710 4.320 -0.006 0.000 0.238 637 A C 0.516 177.999 177.584 -0.168 0.000 1.070 637 A CA -0.268 51.717 52.037 -0.087 0.000 0.770 637 A CB 0.194 19.126 19.000 -0.114 0.000 1.008 637 A HN 0.719 nan 8.150 nan 0.000 0.497 638 K N 0.426 120.614 120.400 -0.353 0.000 2.110 638 K HA 0.557 4.873 4.320 -0.006 0.000 0.263 638 K C -1.280 175.189 176.600 -0.218 0.000 0.975 638 K CA -0.201 55.942 56.287 -0.240 0.000 0.895 638 K CB 0.972 33.315 32.500 -0.261 0.000 1.060 638 K HN 0.697 nan 8.250 nan 0.000 0.448 639 c N 2.530 121.048 118.600 -0.136 0.000 2.561 639 c HA 0.591 5.157 4.570 -0.006 0.000 0.319 639 c C -1.024 173.015 174.090 -0.085 0.000 1.198 639 c CA -0.615 55.650 56.329 -0.108 0.000 1.665 639 c CB 1.122 43.586 42.510 -0.076 0.000 2.258 639 c HN 0.882 nan 8.230 nan 0.000 0.493 640 E N 2.205 122.360 120.200 -0.075 0.000 2.409 640 E HA 0.464 4.811 4.350 -0.006 0.000 0.259 640 E C -2.679 173.894 176.600 -0.044 0.000 0.932 640 E CA -0.944 55.422 56.400 -0.057 0.000 0.809 640 E CB 0.823 30.486 29.700 -0.062 0.000 1.341 640 E HN 0.448 nan 8.360 nan 0.000 0.405 641 P HA 0.273 nan 4.420 nan 0.000 0.271 641 P C -0.773 176.507 177.300 -0.035 0.000 1.218 641 P CA -0.386 62.696 63.100 -0.031 0.000 0.780 641 P CB 0.952 32.639 31.700 -0.021 0.000 0.901 642 A N 1.804 124.604 122.820 -0.034 0.000 2.448 642 A HA 0.146 4.463 4.320 -0.006 0.000 0.239 642 A C 0.294 177.863 177.584 -0.025 0.000 1.080 642 A CA -0.262 51.754 52.037 -0.035 0.000 0.779 642 A CB -0.244 18.736 19.000 -0.032 0.000 1.026 642 A HN 0.664 nan 8.150 nan 0.000 0.499 643 c N 1.706 120.289 118.600 -0.027 0.000 2.644 643 c HA 0.317 4.883 4.570 -0.006 0.000 0.417 643 c C 1.840 175.925 174.090 -0.008 0.000 1.304 643 c CA -0.633 55.685 56.329 -0.019 0.000 2.035 643 c CB -0.255 42.237 42.510 -0.029 0.000 2.673 643 c HN 0.937 nan 8.230 nan 0.000 0.602 644 R N 0.954 121.461 120.500 0.012 0.000 1.852 644 R HA 0.084 4.420 4.340 -0.006 0.000 0.161 644 R C 0.496 176.828 176.300 0.053 0.000 1.756 644 R CA 0.200 56.321 56.100 0.034 0.000 1.480 644 R CB -1.248 29.081 30.300 0.049 0.000 0.995 644 R HN 0.821 nan 8.270 nan 0.000 0.490 645 H N 1.503 120.570 119.070 -0.006 0.000 3.253 645 H HA 0.120 4.670 4.556 -0.009 0.000 0.250 645 H C 0.003 175.329 175.328 -0.004 0.000 1.051 645 H CA 0.020 56.066 56.048 -0.004 0.000 1.458 645 H CB -0.411 29.348 29.762 -0.004 0.000 1.549 645 H HN 0.569 nan 8.280 nan 0.000 0.506 646 G N 3.888 112.481 108.800 -0.346 0.000 2.815 646 G HA2 0.159 4.115 3.960 -0.006 0.000 0.304 646 G HA3 0.159 4.115 3.960 -0.006 0.000 0.304 646 G C 1.051 175.745 174.900 -0.342 0.000 0.392 646 G CA 0.632 45.552 45.100 -0.300 0.000 1.202 646 G HN 1.514 nan 8.290 nan 0.000 0.200 647 G N 0.117 108.812 108.800 -0.175 0.000 2.151 647 G HA2 -0.012 3.944 3.960 -0.006 0.000 0.156 647 G HA3 -0.012 3.944 3.960 -0.006 0.000 0.156 647 G C 0.278 175.138 174.900 -0.066 0.000 1.017 647 G CA 0.073 45.113 45.100 -0.101 0.000 0.686 647 G HN 1.869 nan 8.290 nan 0.000 0.503 648 V N 1.487 121.367 119.914 -0.057 0.000 2.387 648 V HA 0.544 4.660 4.120 -0.006 0.000 0.260 648 V C 1.164 177.244 176.094 -0.024 0.000 1.054 648 V CA -0.261 62.019 62.300 -0.034 0.000 0.967 648 V CB 0.251 32.059 31.823 -0.025 0.000 1.036 648 V HN 0.856 nan 8.190 nan 0.000 0.481 649 c N 6.833 125.417 118.600 -0.026 0.000 2.593 649 c HA 0.603 5.169 4.570 -0.006 0.000 0.409 649 c C 1.033 175.112 174.090 -0.019 0.000 1.304 649 c CA 0.253 56.561 56.329 -0.034 0.000 2.007 649 c CB -0.011 42.464 42.510 -0.059 0.000 2.614 649 c HN 0.874 nan 8.230 nan 0.000 0.585 650 V N 4.929 124.832 119.914 -0.019 0.000 4.508 650 V HA 0.449 4.566 4.120 -0.006 0.000 0.169 650 V C 1.457 177.548 176.094 -0.005 0.000 1.084 650 V CA 0.668 62.972 62.300 0.007 0.000 1.371 650 V CB -1.544 30.289 31.823 0.016 0.000 1.878 650 V HN 0.932 nan 8.190 nan 0.000 0.506 651 R N 1.420 121.918 120.500 -0.004 0.000 2.801 651 R HA 0.357 4.694 4.340 -0.006 0.000 0.273 651 R C -2.416 173.858 176.300 -0.043 0.000 1.080 651 R CA -1.283 54.814 56.100 -0.006 0.000 1.197 651 R CB -2.049 28.253 30.300 0.003 0.000 1.109 651 R HN 0.488 nan 8.270 nan 0.000 0.535 652 P HA -0.040 nan 4.420 nan 0.000 0.251 652 P C -0.790 176.469 177.300 -0.068 0.000 1.154 652 P CA 0.953 64.011 63.100 -0.070 0.000 0.805 652 P CB -0.181 31.497 31.700 -0.037 0.000 0.759 653 N N 0.468 119.111 118.700 -0.096 0.000 2.696 653 N HA -0.250 4.486 4.740 -0.006 0.000 0.249 653 N C -0.054 175.426 175.510 -0.051 0.000 1.090 653 N CA 1.211 54.215 53.050 -0.077 0.000 0.716 653 N CB -1.276 37.172 38.487 -0.065 0.000 1.020 653 N HN 0.481 nan 8.380 nan 0.000 0.548 654 K N 0.651 121.023 120.400 -0.046 0.000 2.478 654 K HA 0.386 4.703 4.320 -0.006 0.000 0.236 654 K C -0.415 176.169 176.600 -0.027 0.000 1.021 654 K CA -0.617 55.653 56.287 -0.029 0.000 1.010 654 K CB 0.237 32.726 32.500 -0.019 0.000 1.331 654 K HN 0.211 nan 8.250 nan 0.000 0.470 655 c N 2.416 121.001 118.600 -0.025 0.000 2.745 655 c HA 0.146 4.713 4.570 -0.006 0.000 0.387 655 c C 0.185 174.268 174.090 -0.013 0.000 1.312 655 c CA -0.599 55.718 56.329 -0.022 0.000 2.204 655 c CB -0.233 42.267 42.510 -0.017 0.000 2.686 655 c HN 0.717 nan 8.230 nan 0.000 0.705 656 L N 2.500 123.715 121.223 -0.014 0.000 2.462 656 L HA 0.389 4.725 4.340 -0.006 0.000 0.255 656 L C 0.031 176.895 176.870 -0.010 0.000 1.076 656 L CA 0.155 54.990 54.840 -0.009 0.000 0.920 656 L CB -0.080 41.973 42.059 -0.010 0.000 1.214 656 L HN 0.902 nan 8.230 nan 0.000 0.472 662 L N 1.257 122.493 121.223 0.022 0.000 2.397 662 L HA 0.945 5.281 4.340 -0.006 0.000 0.251 662 L C 0.439 177.318 176.870 0.016 0.000 1.064 662 L CA -0.786 54.065 54.840 0.018 0.000 0.859 662 L CB 2.686 44.751 42.059 0.010 0.000 1.468 662 L HN 2.407 nan 8.230 nan 0.000 0.411 663 G N 0.164 108.971 108.800 0.011 0.000 2.479 663 G HA2 -0.059 3.898 3.960 -0.006 0.000 0.686 663 G HA3 -0.059 3.898 3.960 -0.006 0.000 0.686 663 G C -2.784 172.120 174.900 0.006 0.000 1.295 663 G CA -0.559 44.545 45.100 0.007 0.000 0.922 663 G HN 0.426 nan 8.290 nan 0.000 0.582 664 P HA 0.055 nan 4.420 nan 0.000 0.219 664 P C 1.176 178.473 177.300 -0.004 0.000 1.150 664 P CA 1.438 64.536 63.100 -0.004 0.000 0.814 664 P CB 0.147 31.843 31.700 -0.007 0.000 0.787 665 Q N -2.304 117.497 119.800 0.001 0.000 2.135 665 Q HA 0.273 4.609 4.340 -0.006 0.000 0.222 665 Q C -0.575 175.437 176.000 0.019 0.000 0.808 665 Q CA -0.017 55.788 55.803 0.003 0.000 1.049 665 Q CB -0.378 28.359 28.738 -0.002 0.000 1.168 665 Q HN 0.061 nan 8.270 nan 0.000 0.483 666 c N -1.015 117.601 118.600 0.026 0.000 0.168 666 c HA 0.275 4.841 4.570 -0.006 0.000 0.017 666 c C 0.417 174.527 174.090 0.033 0.000 0.171 666 c CA 0.119 56.476 56.329 0.047 0.000 0.499 666 c CB -1.523 41.044 42.510 0.094 0.000 3.212 666 c HN 0.764 nan 8.230 nan 0.000 1.118 667 E N 0.000 120.214 120.200 0.023 0.000 2.725 667 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 667 E CA 0.000 nan 56.400 nan 0.000 0.976 667 E CB 0.000 nan 29.700 nan 0.000 0.812 667 E HN 0.000 nan 8.360 nan 0.000 0.440