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 2wqr_1_B DATA FIRST_RESID 225 DATA SEQUENCE CSRDFTPPTV KILQSSCDGG GHFPPTIQLc LVSGYTPGTI QITWLEDGQV DATA SEQUENCE MDVDLSTAST TQEGELASTQ SELTLSQKHW LSDRTYTcQV TYQGHTFEDS DATA SEQUENCE TKKCADSNPR GVSAYLSRPS PFDLFIRKSP TITcLVVDLA PSKGTVQLTW DATA SEQUENCE SRASGKPVNH STRKEEKQRN GTLTVTSTLP VGTRDWIEGE TYQcRVTHPH DATA SEQUENCE LPRALMRSTT KTSGPRAAPE VYAFATPEWP GSRDKRTLAc LIQNFMPEDI DATA SEQUENCE SVQWLHNEVQ LPDARHSTTQ PRKTKGSGFF VFSRLEVTRA EWEQKDEFIc DATA SEQUENCE RAVHEAASPS QTVQRAVSVN PG 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 225 C HA 0.000 nan 4.460 nan 0.000 0.325 225 C C 0.000 175.043 174.990 0.088 0.000 1.270 225 C CA 0.000 59.053 59.018 0.059 0.000 1.963 225 C CB 0.000 27.769 27.740 0.048 0.000 2.134 226 S N 1.472 117.217 115.700 0.075 0.000 2.387 226 S HA -0.219 4.199 4.470 -0.086 0.000 0.230 226 S C 2.071 176.754 174.600 0.138 0.000 1.035 226 S CA 1.933 60.190 58.200 0.094 0.000 1.014 226 S CB -0.195 63.027 63.200 0.037 0.000 0.836 226 S HN 0.904 nan 8.310 nan 0.000 0.466 227 R N 1.182 121.740 120.500 0.098 0.000 2.241 227 R HA -0.029 4.259 4.340 -0.086 0.000 0.224 227 R C 0.357 176.720 176.300 0.106 0.000 1.101 227 R CA 1.567 57.723 56.100 0.094 0.000 0.995 227 R CB -0.372 29.965 30.300 0.060 0.000 0.870 227 R HN 0.223 nan 8.270 nan 0.000 0.463 228 D N 0.384 120.853 120.400 0.114 0.000 2.360 228 D HA 0.010 4.598 4.640 -0.086 0.000 0.210 228 D C -0.100 176.271 176.300 0.118 0.000 1.047 228 D CA -0.132 53.921 54.000 0.089 0.000 0.854 228 D CB -0.134 40.704 40.800 0.063 0.000 0.936 228 D HN 0.128 nan 8.370 nan 0.000 0.514 229 F N 2.413 122.395 119.950 0.053 0.000 2.612 229 F HA 0.033 4.508 4.527 -0.086 0.000 0.389 229 F C 0.046 175.893 175.800 0.080 0.000 1.055 229 F CA 0.302 58.350 58.000 0.081 0.000 1.232 229 F CB 0.442 39.498 39.000 0.095 0.000 1.044 229 F HN -0.350 nan 8.300 nan 0.000 0.560 230 T N 8.478 122.592 114.554 -0.733 0.000 2.833 230 T HA 0.345 4.643 4.350 -0.086 0.000 0.297 230 T C -2.624 171.579 174.700 -0.828 0.000 1.015 230 T CA -1.275 60.472 62.100 -0.587 0.000 0.963 230 T CB 1.398 70.098 68.868 -0.279 0.000 0.955 230 T HN 0.319 nan 8.240 nan 0.000 0.449 231 P HA 0.348 nan 4.420 nan 0.000 0.275 231 P C -2.633 174.378 177.300 -0.481 0.000 1.228 231 P CA -1.723 61.118 63.100 -0.432 0.000 0.786 231 P CB -0.223 31.471 31.700 -0.010 0.000 0.927 232 P HA 0.163 nan 4.420 nan 0.000 0.275 232 P C -0.338 176.590 177.300 -0.620 0.000 1.228 232 P CA -0.013 62.632 63.100 -0.757 0.000 0.786 232 P CB 0.261 31.257 31.700 -1.174 0.000 0.927 233 T N -1.118 113.238 114.554 -0.331 0.000 2.932 233 T HA 0.664 4.962 4.350 -0.086 0.000 0.289 233 T C -0.562 174.046 174.700 -0.154 0.000 1.039 233 T CA -0.756 61.228 62.100 -0.192 0.000 1.024 233 T CB 0.892 69.705 68.868 -0.092 0.000 1.090 233 T HN 0.067 nan 8.240 nan 0.000 0.496 234 V N 1.892 121.757 119.914 -0.081 0.000 2.540 234 V HA 0.743 4.812 4.120 -0.086 0.000 0.302 234 V C -0.278 175.803 176.094 -0.021 0.000 1.035 234 V CA -0.841 61.421 62.300 -0.063 0.000 0.873 234 V CB 1.666 33.457 31.823 -0.053 0.000 0.992 234 V HN 1.122 nan 8.190 nan 0.000 0.428 235 K N 4.546 124.939 120.400 -0.013 0.000 2.498 235 K HA 0.711 4.979 4.320 -0.086 0.000 0.254 235 K C -1.896 174.728 176.600 0.040 0.000 0.933 235 K CA -0.671 55.627 56.287 0.018 0.000 0.806 235 K CB 2.256 34.764 32.500 0.013 0.000 1.301 235 K HN 0.650 nan 8.250 nan 0.000 0.432 236 I N 5.368 125.984 120.570 0.076 0.000 2.433 236 I HA 0.346 4.464 4.170 -0.086 0.000 0.292 236 I C -0.459 175.724 176.117 0.109 0.000 1.001 236 I CA -0.988 60.386 61.300 0.125 0.000 1.119 236 I CB 1.496 39.615 38.000 0.199 0.000 1.289 236 I HN 0.440 nan 8.210 nan 0.000 0.438 237 L N 5.734 127.013 121.223 0.093 0.000 2.332 237 L HA 0.581 4.869 4.340 -0.086 0.000 0.269 237 L C -0.380 176.510 176.870 0.032 0.000 1.016 237 L CA -0.724 54.151 54.840 0.059 0.000 0.809 237 L CB 1.834 43.915 42.059 0.036 0.000 1.280 237 L HN 0.622 nan 8.230 nan 0.000 0.447 238 Q N -0.172 119.629 119.800 0.002 0.000 2.423 238 Q HA 0.469 4.757 4.340 -0.086 0.000 0.278 238 Q C -1.221 174.729 176.000 -0.083 0.000 1.097 238 Q CA -0.862 54.892 55.803 -0.081 0.000 0.809 238 Q CB 1.917 30.598 28.738 -0.095 0.000 1.391 238 Q HN 0.491 nan 8.270 nan 0.000 0.428 239 S N 1.687 117.300 115.700 -0.144 0.000 2.593 239 S HA 0.042 4.460 4.470 -0.086 0.000 0.300 239 S C -0.208 174.359 174.600 -0.055 0.000 1.267 239 S CA -0.010 58.127 58.200 -0.105 0.000 1.065 239 S CB 0.317 63.431 63.200 -0.144 0.000 0.807 239 S HN 0.551 nan 8.310 nan 0.000 0.499 240 S N 1.705 117.386 115.700 -0.030 0.000 2.617 240 S HA 0.238 4.656 4.470 -0.086 0.000 0.269 240 S C 0.617 175.204 174.600 -0.023 0.000 1.292 240 S CA -0.782 57.407 58.200 -0.018 0.000 1.010 240 S CB 0.400 63.587 63.200 -0.021 0.000 0.944 240 S HN 0.794 nan 8.310 nan 0.000 0.536 241 C N 2.456 121.719 119.300 -0.061 0.000 2.649 241 C HA 0.277 4.685 4.460 -0.086 0.000 0.377 241 C C 1.026 175.972 174.990 -0.073 0.000 1.321 241 C CA -0.628 58.322 59.018 -0.113 0.000 2.368 241 C CB -0.343 27.231 27.740 -0.278 0.000 2.597 241 C HN 0.972 nan 8.230 nan 0.000 0.678 242 D N 0.491 120.861 120.400 -0.050 0.000 2.398 242 D HA 0.248 4.836 4.640 -0.086 0.000 0.264 242 D C 1.273 177.541 176.300 -0.054 0.000 1.263 242 D CA 0.058 54.044 54.000 -0.023 0.000 1.037 242 D CB -0.078 40.741 40.800 0.032 0.000 1.101 242 D HN 0.608 nan 8.370 nan 0.000 0.551 243 G N -1.900 106.883 108.800 -0.028 0.000 2.559 243 G HA2 0.039 3.947 3.960 -0.086 0.000 0.216 243 G HA3 0.039 3.947 3.960 -0.086 0.000 0.216 243 G C 1.205 176.064 174.900 -0.068 0.000 1.126 243 G CA 0.395 45.470 45.100 -0.040 0.000 0.778 243 G HN 0.623 nan 8.290 nan 0.000 0.543 244 G N -0.826 107.923 108.800 -0.085 0.000 3.088 244 G HA2 0.383 4.291 3.960 -0.086 0.000 0.217 244 G HA3 0.383 4.291 3.960 -0.086 0.000 0.217 244 G C 1.166 175.738 174.900 -0.545 0.000 1.159 244 G CA 0.392 45.370 45.100 -0.204 0.000 0.760 244 G HN 1.257 nan 8.290 nan 0.000 0.550 245 G N -0.008 108.549 108.800 -0.406 0.000 2.136 245 G HA2 -0.231 3.678 3.960 -0.086 0.000 0.242 245 G HA3 -0.231 3.678 3.960 -0.086 0.000 0.242 245 G C 0.076 174.662 174.900 -0.522 0.000 0.989 245 G CA 0.039 44.885 45.100 -0.425 0.000 0.682 245 G HN 0.615 nan 8.290 nan 0.000 0.522 246 H N -0.707 118.267 119.070 -0.160 0.000 2.463 246 H HA 0.521 5.025 4.556 -0.086 0.000 0.332 246 H C 0.514 175.745 175.328 -0.162 0.000 1.127 246 H CA -0.960 55.003 56.048 -0.142 0.000 1.238 246 H CB 0.684 30.431 29.762 -0.025 0.000 1.478 246 H HN 0.115 nan 8.280 nan 0.000 0.499 247 F N 2.875 122.928 119.950 0.172 0.000 2.518 247 F HA 0.095 4.571 4.527 -0.086 0.000 0.359 247 F C -1.392 174.449 175.800 0.069 0.000 1.118 247 F CA -1.345 56.721 58.000 0.110 0.000 1.287 247 F CB 0.011 39.096 39.000 0.141 0.000 1.132 247 F HN 0.368 nan 8.300 nan 0.000 0.587 248 P HA 0.084 nan 4.420 nan 0.000 0.272 248 P C -2.179 175.176 177.300 0.091 0.000 1.240 248 P CA -1.211 61.951 63.100 0.103 0.000 0.791 248 P CB 0.061 31.785 31.700 0.039 0.000 0.978 249 P HA -0.054 nan 4.420 nan 0.000 0.221 249 P C 0.293 177.578 177.300 -0.024 0.000 1.150 249 P CA 1.516 64.623 63.100 0.011 0.000 0.800 249 P CB -0.108 31.588 31.700 -0.005 0.000 0.787 250 T N -2.752 111.775 114.554 -0.044 0.000 2.893 250 T HA 0.574 4.872 4.350 -0.086 0.000 0.291 250 T C -0.637 173.979 174.700 -0.139 0.000 1.028 250 T CA -0.920 61.125 62.100 -0.093 0.000 0.995 250 T CB 1.320 70.132 68.868 -0.094 0.000 1.051 250 T HN -0.299 nan 8.240 nan 0.000 0.470 251 I N 2.489 122.918 120.570 -0.235 0.000 2.378 251 I HA 0.451 4.569 4.170 -0.086 0.000 0.291 251 I C 0.235 176.123 176.117 -0.381 0.000 0.992 251 I CA -0.642 60.427 61.300 -0.385 0.000 1.154 251 I CB 1.301 38.855 38.000 -0.742 0.000 1.315 251 I HN 0.761 nan 8.210 nan 0.000 0.448 252 Q N 4.070 123.678 119.800 -0.320 0.000 2.547 252 Q HA 0.789 5.078 4.340 -0.086 0.000 0.181 252 Q C -1.130 174.681 176.000 -0.316 0.000 1.005 252 Q CA -0.611 55.019 55.803 -0.288 0.000 1.005 252 Q CB 1.372 30.002 28.738 -0.179 0.000 1.574 252 Q HN 0.463 nan 8.270 nan 0.000 0.499 253 L N -0.091 121.187 121.223 0.092 0.000 3.138 253 L HA 0.269 4.557 4.340 -0.086 0.000 0.248 253 L C -1.982 175.016 176.870 0.214 0.000 0.954 253 L CA -0.255 54.673 54.840 0.146 0.000 1.147 253 L CB 1.017 43.111 42.059 0.059 0.000 1.648 253 L HN 0.759 nan 8.230 nan 0.000 0.567 254 c N 6.286 125.076 118.600 0.317 0.000 2.349 254 c HA 0.611 5.129 4.570 -0.086 0.000 0.348 254 c C 0.073 174.200 174.090 0.062 0.000 1.223 254 c CA -0.517 55.898 56.329 0.144 0.000 1.746 254 c CB -1.181 41.295 42.510 -0.057 0.000 2.360 254 c HN 0.701 nan 8.230 nan 0.000 0.533 255 L N 7.002 128.245 121.223 0.032 0.000 2.282 255 L HA 0.486 4.775 4.340 -0.086 0.000 0.288 255 L C -0.191 176.666 176.870 -0.022 0.000 1.033 255 L CA -0.433 54.414 54.840 0.012 0.000 0.807 255 L CB 1.445 43.512 42.059 0.014 0.000 1.209 255 L HN 0.359 nan 8.230 nan 0.000 0.423 256 V N 2.370 122.271 119.914 -0.021 0.000 2.333 256 V HA 0.176 4.244 4.120 -0.086 0.000 0.274 256 V C 0.528 176.627 176.094 0.007 0.000 1.028 256 V CA -0.627 61.642 62.300 -0.052 0.000 0.851 256 V CB 1.211 32.983 31.823 -0.086 0.000 1.000 256 V HN 0.918 nan 8.190 nan 0.000 0.456 257 S N 3.929 119.606 115.700 -0.039 0.000 2.568 257 S HA 0.297 4.715 4.470 -0.086 0.000 0.282 257 S C 0.888 175.485 174.600 -0.005 0.000 1.338 257 S CA -0.058 58.121 58.200 -0.035 0.000 1.045 257 S CB 0.828 63.989 63.200 -0.064 0.000 0.873 257 S HN 1.318 nan 8.310 nan 0.000 0.516 258 G N 2.286 111.043 108.800 -0.072 0.000 2.134 258 G HA2 0.262 4.170 3.960 -0.086 0.000 0.253 258 G HA3 0.262 4.170 3.960 -0.086 0.000 0.253 258 G C -0.408 174.400 174.900 -0.153 0.000 0.960 258 G CA 0.217 45.220 45.100 -0.162 0.000 0.922 258 G HN 1.092 nan 8.290 nan 0.000 0.394 259 Y N -1.068 119.076 120.300 -0.259 0.000 2.588 259 Y HA 0.676 5.174 4.550 -0.086 0.000 0.343 259 Y C 0.268 176.016 175.900 -0.255 0.000 1.065 259 Y CA -1.600 56.280 58.100 -0.366 0.000 1.038 259 Y CB 0.421 38.522 38.460 -0.598 0.000 1.297 259 Y HN 0.362 nan 8.280 nan 0.000 0.467 260 T N 4.639 119.150 114.554 -0.071 0.000 2.866 260 T HA 0.126 4.424 4.350 -0.086 0.000 0.293 260 T C -2.466 172.379 174.700 0.241 0.000 1.005 260 T CA -0.350 61.792 62.100 0.070 0.000 1.162 260 T CB -0.081 68.909 68.868 0.204 0.000 0.968 260 T HN 0.396 nan 8.240 nan 0.000 0.530 261 P HA 0.356 nan 4.420 nan 0.000 0.265 261 P C 0.187 177.683 177.300 0.326 0.000 1.187 261 P CA 0.383 63.568 63.100 0.142 0.000 0.766 261 P CB 0.455 32.182 31.700 0.046 0.000 0.820 262 G N 0.533 109.570 108.800 0.396 0.000 2.376 262 G HA2 0.232 4.140 3.960 -0.086 0.000 0.302 262 G HA3 0.232 4.140 3.960 -0.086 0.000 0.302 262 G C -1.038 174.058 174.900 0.328 0.000 1.586 262 G CA -0.700 44.597 45.100 0.327 0.000 0.907 262 G HN 0.384 nan 8.290 nan 0.000 0.655 263 T N 0.644 115.296 114.554 0.162 0.000 2.923 263 T HA 0.306 4.604 4.350 -0.086 0.000 0.304 263 T C 0.343 175.153 174.700 0.184 0.000 1.044 263 T CA 0.889 63.068 62.100 0.132 0.000 1.141 263 T CB 0.306 69.207 68.868 0.056 0.000 1.023 263 T HN 0.728 nan 8.240 nan 0.000 0.533 264 I N 1.793 122.457 120.570 0.157 0.000 2.802 264 I HA 0.428 4.546 4.170 -0.086 0.000 0.298 264 I C -1.146 175.015 176.117 0.073 0.000 1.176 264 I CA -0.753 60.624 61.300 0.128 0.000 1.025 264 I CB 2.122 40.174 38.000 0.086 0.000 1.243 264 I HN 0.470 nan 8.210 nan 0.000 0.424 265 Q N 6.026 125.855 119.800 0.049 0.000 2.331 265 Q HA 0.496 4.784 4.340 -0.086 0.000 0.272 265 Q C -1.932 174.068 176.000 0.000 0.000 1.062 265 Q CA -0.759 55.062 55.803 0.031 0.000 0.806 265 Q CB 2.648 31.405 28.738 0.032 0.000 1.312 265 Q HN 0.577 nan 8.270 nan 0.000 0.431 266 I N 2.065 122.628 120.570 -0.011 0.000 2.378 266 I HA 0.368 4.487 4.170 -0.086 0.000 0.291 266 I C -0.296 175.785 176.117 -0.061 0.000 0.992 266 I CA -0.014 61.240 61.300 -0.077 0.000 1.154 266 I CB 2.167 40.108 38.000 -0.098 0.000 1.315 266 I HN 0.408 nan 8.210 nan 0.000 0.448 267 T N 4.378 118.860 114.554 -0.119 0.000 2.824 267 T HA 0.426 4.725 4.350 -0.086 0.000 0.282 267 T C -1.132 173.501 174.700 -0.113 0.000 0.993 267 T CA -0.487 61.591 62.100 -0.037 0.000 0.967 267 T CB 0.696 69.566 68.868 0.003 0.000 0.960 267 T HN 0.281 nan 8.240 nan 0.000 0.441 268 W N 2.778 124.115 121.300 0.062 0.000 2.438 268 W HA 0.678 5.286 4.660 -0.087 0.000 0.324 268 W C -0.508 176.063 176.519 0.088 0.000 1.119 268 W CA -0.807 56.590 57.345 0.087 0.000 1.221 268 W CB 0.850 30.370 29.460 0.099 0.000 1.253 268 W HN 0.304 nan 8.180 nan 0.000 0.555 269 L N 2.297 123.730 121.223 0.350 0.000 2.362 269 L HA 0.450 4.738 4.340 -0.086 0.000 0.271 269 L C -0.269 176.726 176.870 0.208 0.000 1.002 269 L CA -1.108 53.858 54.840 0.210 0.000 0.818 269 L CB 2.000 44.123 42.059 0.106 0.000 1.298 269 L HN 0.403 nan 8.230 nan 0.000 0.420 270 E N 2.895 123.147 120.200 0.086 0.000 2.129 270 E HA 0.127 4.425 4.350 -0.086 0.000 0.268 270 E C -0.879 175.631 176.600 -0.151 0.000 0.900 270 E CA -0.526 55.807 56.400 -0.113 0.000 0.755 270 E CB 0.823 30.493 29.700 -0.050 0.000 1.117 270 E HN 0.566 nan 8.360 nan 0.000 0.410 271 D N 4.115 124.384 120.400 -0.220 0.000 2.692 271 D HA -0.235 4.353 4.640 -0.086 0.000 0.233 271 D C 0.800 177.054 176.300 -0.077 0.000 1.172 271 D CA 1.740 55.653 54.000 -0.145 0.000 0.636 271 D CB -1.164 39.545 40.800 -0.152 0.000 1.028 271 D HN 0.988 nan 8.370 nan 0.000 0.419 272 G N -0.711 108.063 108.800 -0.044 0.000 2.268 272 G HA2 -0.343 3.565 3.960 -0.086 0.000 0.240 272 G HA3 -0.343 3.565 3.960 -0.086 0.000 0.240 272 G C 0.226 175.123 174.900 -0.005 0.000 1.010 272 G CA 0.371 45.460 45.100 -0.020 0.000 0.618 272 G HN 0.504 nan 8.290 nan 0.000 0.516 273 Q N 0.734 120.530 119.800 -0.006 0.000 2.267 273 Q HA 0.591 4.879 4.340 -0.086 0.000 0.255 273 Q C 0.365 176.390 176.000 0.041 0.000 0.923 273 Q CA -0.673 55.135 55.803 0.007 0.000 0.925 273 Q CB 2.509 31.244 28.738 -0.005 0.000 1.195 273 Q HN 0.180 nan 8.270 nan 0.000 0.417 274 V N 4.166 124.107 119.914 0.044 0.000 2.557 274 V HA -0.061 4.007 4.120 -0.086 0.000 0.301 274 V C 0.288 176.433 176.094 0.086 0.000 1.026 274 V CA 0.691 63.033 62.300 0.071 0.000 1.137 274 V CB -0.248 31.606 31.823 0.052 0.000 0.917 274 V HN 0.749 nan 8.190 nan 0.000 0.484 275 M N 4.989 124.669 119.600 0.135 0.000 2.314 275 M HA 0.339 4.767 4.480 -0.086 0.000 0.342 275 M C 0.114 176.483 176.300 0.116 0.000 1.171 275 M CA -0.735 54.643 55.300 0.130 0.000 1.098 275 M CB 0.922 33.630 32.600 0.180 0.000 1.559 275 M HN 0.726 nan 8.290 nan 0.000 0.459 276 D N 1.803 122.252 120.400 0.082 0.000 2.424 276 D HA -0.030 4.558 4.640 -0.086 0.000 0.244 276 D C 0.866 177.216 176.300 0.082 0.000 1.134 276 D CA -0.295 53.747 54.000 0.071 0.000 0.881 276 D CB 1.276 42.106 40.800 0.050 0.000 1.191 276 D HN 0.449 nan 8.370 nan 0.000 0.445 277 V N 1.732 121.696 119.914 0.083 0.000 2.828 277 V HA -0.270 3.798 4.120 -0.086 0.000 0.260 277 V C 1.057 177.193 176.094 0.070 0.000 1.101 277 V CA 1.895 64.253 62.300 0.096 0.000 1.123 277 V CB -0.536 31.336 31.823 0.082 0.000 0.704 277 V HN 0.435 nan 8.190 nan 0.000 0.493 278 D N -0.034 120.395 120.400 0.049 0.000 2.178 278 D HA -0.112 4.476 4.640 -0.086 0.000 0.201 278 D C 1.721 178.029 176.300 0.015 0.000 0.980 278 D CA 1.038 55.056 54.000 0.031 0.000 0.842 278 D CB -0.160 40.657 40.800 0.027 0.000 0.948 278 D HN 0.407 nan 8.370 nan 0.000 0.472 279 L N -0.001 121.227 121.223 0.008 0.000 2.395 279 L HA 0.099 4.387 4.340 -0.086 0.000 0.218 279 L C 0.925 177.744 176.870 -0.085 0.000 1.130 279 L CA 0.479 55.296 54.840 -0.039 0.000 0.826 279 L CB -0.709 41.322 42.059 -0.046 0.000 0.941 279 L HN -0.064 nan 8.230 nan 0.000 0.451 280 S N -2.251 113.432 115.700 -0.028 0.000 2.638 280 S HA 0.806 5.225 4.470 -0.086 0.000 0.302 280 S C -0.063 174.569 174.600 0.053 0.000 1.096 280 S CA -0.434 57.758 58.200 -0.015 0.000 0.953 280 S CB 2.193 65.440 63.200 0.079 0.000 1.107 280 S HN 0.166 nan 8.310 nan 0.000 0.503 281 T N -1.838 112.757 114.554 0.067 0.000 2.893 281 T HA 0.849 5.147 4.350 -0.086 0.000 0.291 281 T C -0.495 174.269 174.700 0.107 0.000 1.028 281 T CA -0.795 61.348 62.100 0.072 0.000 0.995 281 T CB 1.379 70.269 68.868 0.037 0.000 1.051 281 T HN 1.345 nan 8.240 nan 0.000 0.470 282 A N 1.671 124.546 122.820 0.092 0.000 2.401 282 A HA 0.852 5.120 4.320 -0.086 0.000 0.310 282 A C -0.401 177.221 177.584 0.064 0.000 1.075 282 A CA -0.886 51.206 52.037 0.091 0.000 0.746 282 A CB 1.616 20.671 19.000 0.092 0.000 1.277 282 A HN 0.943 nan 8.150 nan 0.000 0.425 283 S N 0.470 116.206 115.700 0.060 0.000 2.619 283 S HA 0.624 5.042 4.470 -0.086 0.000 0.280 283 S C -0.692 173.935 174.600 0.045 0.000 1.150 283 S CA -0.444 57.783 58.200 0.045 0.000 0.978 283 S CB 1.831 65.051 63.200 0.034 0.000 1.041 283 S HN 0.717 nan 8.310 nan 0.000 0.485 284 T N 2.878 117.457 114.554 0.041 0.000 2.797 284 T HA 0.662 4.961 4.350 -0.086 0.000 0.279 284 T C -0.421 174.283 174.700 0.006 0.000 0.991 284 T CA -0.380 61.743 62.100 0.038 0.000 0.979 284 T CB 1.432 70.339 68.868 0.065 0.000 0.943 284 T HN 0.513 nan 8.240 nan 0.000 0.444 285 T N 3.181 117.723 114.554 -0.021 0.000 2.841 285 T HA 0.502 4.800 4.350 -0.086 0.000 0.283 285 T C -0.804 173.845 174.700 -0.085 0.000 1.000 285 T CA -0.707 61.368 62.100 -0.041 0.000 0.977 285 T CB 1.916 70.762 68.868 -0.037 0.000 0.979 285 T HN 0.562 nan 8.240 nan 0.000 0.446 286 Q N 1.809 121.563 119.800 -0.078 0.000 2.333 286 Q HA 0.502 4.790 4.340 -0.086 0.000 0.267 286 Q C -1.372 174.580 176.000 -0.079 0.000 1.012 286 Q CA -0.592 55.147 55.803 -0.105 0.000 0.824 286 Q CB 1.174 29.856 28.738 -0.094 0.000 1.290 286 Q HN 0.602 nan 8.270 nan 0.000 0.449 287 E N 2.721 122.867 120.200 -0.090 0.000 2.283 287 E HA 0.499 4.798 4.350 -0.086 0.000 0.258 287 E C -0.274 176.285 176.600 -0.068 0.000 0.893 287 E CA 0.009 56.369 56.400 -0.067 0.000 0.798 287 E CB 1.717 31.381 29.700 -0.060 0.000 1.242 287 E HN 0.977 nan 8.360 nan 0.000 0.414 288 G N 3.095 111.864 108.800 -0.052 0.000 2.514 288 G HA2 -0.360 3.549 3.960 -0.086 0.000 0.265 288 G HA3 -0.360 3.549 3.960 -0.086 0.000 0.265 288 G C 0.522 175.389 174.900 -0.054 0.000 1.150 288 G CA 0.338 45.410 45.100 -0.047 0.000 0.959 288 G HN 0.521 nan 8.290 nan 0.000 0.556 289 E N 0.208 120.374 120.200 -0.057 0.000 2.465 289 E HA 0.498 4.797 4.350 -0.086 0.000 0.195 289 E C 0.476 177.021 176.600 -0.092 0.000 1.028 289 E CA 0.004 56.371 56.400 -0.055 0.000 0.899 289 E CB -0.126 29.555 29.700 -0.032 0.000 1.032 289 E HN 0.461 nan 8.360 nan 0.000 0.468 290 L N 0.734 121.877 121.223 -0.133 0.000 2.362 290 L HA 0.698 4.987 4.340 -0.086 0.000 0.275 290 L C -0.333 176.349 176.870 -0.313 0.000 0.998 290 L CA -1.203 53.505 54.840 -0.220 0.000 0.820 290 L CB 1.878 43.823 42.059 -0.190 0.000 1.270 290 L HN -0.035 nan 8.230 nan 0.000 0.415 291 A N 2.396 124.879 122.820 -0.562 0.000 2.310 291 A HA 0.789 5.057 4.320 -0.086 0.000 0.299 291 A C -0.324 176.751 177.584 -0.849 0.000 1.147 291 A CA -0.278 51.342 52.037 -0.694 0.000 0.818 291 A CB 1.015 19.535 19.000 -0.800 0.000 1.096 291 A HN 0.620 nan 8.150 nan 0.000 0.495 292 S N 0.174 115.639 115.700 -0.391 0.000 2.536 292 S HA 0.768 5.186 4.470 -0.086 0.000 0.287 292 S C -0.559 174.042 174.600 0.002 0.000 1.101 292 S CA -0.437 57.670 58.200 -0.155 0.000 0.950 292 S CB 1.947 65.085 63.200 -0.104 0.000 1.056 292 S HN 0.788 nan 8.310 nan 0.000 0.481 293 T N 2.906 117.532 114.554 0.120 0.000 2.912 293 T HA 0.606 4.904 4.350 -0.086 0.000 0.299 293 T C -1.156 173.581 174.700 0.061 0.000 1.052 293 T CA -0.913 61.249 62.100 0.103 0.000 0.996 293 T CB 1.620 70.580 68.868 0.153 0.000 1.070 293 T HN 0.709 nan 8.240 nan 0.000 0.465 294 Q N 0.221 120.054 119.800 0.055 0.000 2.397 294 Q HA 0.822 5.110 4.340 -0.086 0.000 0.275 294 Q C -1.330 174.726 176.000 0.093 0.000 1.090 294 Q CA -0.993 54.847 55.803 0.062 0.000 0.809 294 Q CB 2.263 31.033 28.738 0.054 0.000 1.362 294 Q HN 0.495 nan 8.270 nan 0.000 0.431 295 S N 0.689 116.478 115.700 0.150 0.000 2.557 295 S HA 0.310 4.729 4.470 -0.086 0.000 0.291 295 S C -1.534 173.271 174.600 0.341 0.000 1.116 295 S CA -0.571 57.781 58.200 0.253 0.000 0.992 295 S CB 1.655 65.049 63.200 0.322 0.000 1.028 295 S HN 0.673 nan 8.310 nan 0.000 0.484 296 E N 3.795 124.116 120.200 0.200 0.000 2.133 296 E HA 0.470 4.768 4.350 -0.086 0.000 0.274 296 E C -1.475 175.051 176.600 -0.123 0.000 0.930 296 E CA -0.762 55.672 56.400 0.058 0.000 0.770 296 E CB 1.087 30.786 29.700 -0.001 0.000 1.104 296 E HN 0.540 nan 8.360 nan 0.000 0.403 297 L N 4.001 124.964 121.223 -0.433 0.000 2.307 297 L HA 0.457 4.745 4.340 -0.086 0.000 0.284 297 L C -0.879 175.688 176.870 -0.505 0.000 1.023 297 L CA -0.038 54.369 54.840 -0.723 0.000 0.810 297 L CB 1.907 42.993 42.059 -1.620 0.000 1.231 297 L HN 0.416 nan 8.230 nan 0.000 0.423 298 T N 6.230 120.568 114.554 -0.360 0.000 2.797 298 T HA 0.694 4.992 4.350 -0.086 0.000 0.279 298 T C -0.461 174.088 174.700 -0.252 0.000 0.991 298 T CA -0.325 61.608 62.100 -0.278 0.000 0.979 298 T CB 0.907 69.668 68.868 -0.178 0.000 0.943 298 T HN 0.465 nan 8.240 nan 0.000 0.444 299 L N 2.020 123.091 121.223 -0.253 0.000 2.371 299 L HA 0.606 4.895 4.340 -0.086 0.000 0.262 299 L C 0.567 177.369 176.870 -0.113 0.000 1.006 299 L CA -1.191 53.553 54.840 -0.160 0.000 0.818 299 L CB 2.260 44.184 42.059 -0.225 0.000 1.354 299 L HN 0.702 nan 8.230 nan 0.000 0.415 300 S N -0.223 115.437 115.700 -0.068 0.000 2.592 300 S HA 0.073 4.491 4.470 -0.086 0.000 0.271 300 S C 0.692 175.258 174.600 -0.057 0.000 1.326 300 S CA -0.323 57.808 58.200 -0.116 0.000 1.024 300 S CB 1.485 64.537 63.200 -0.248 0.000 0.921 300 S HN 0.810 nan 8.310 nan 0.000 0.527 301 Q N 1.400 121.169 119.800 -0.053 0.000 2.096 301 Q HA -0.227 4.061 4.340 -0.086 0.000 0.204 301 Q C 2.065 178.067 176.000 0.002 0.000 0.982 301 Q CA 1.813 57.607 55.803 -0.015 0.000 0.850 301 Q CB -0.244 28.498 28.738 0.006 0.000 0.901 301 Q HN 0.871 nan 8.270 nan 0.000 0.422 302 K N -0.613 119.760 120.400 -0.044 0.000 2.020 302 K HA -0.240 4.028 4.320 -0.086 0.000 0.212 302 K C 1.824 178.469 176.600 0.075 0.000 1.050 302 K CA 2.074 58.342 56.287 -0.031 0.000 0.929 302 K CB -0.230 32.203 32.500 -0.113 0.000 0.714 302 K HN 0.503 nan 8.250 nan 0.000 0.443 303 H N -1.648 117.462 119.070 0.068 0.000 2.389 303 H HA -0.162 4.343 4.556 -0.086 0.000 0.299 303 H C 1.870 177.309 175.328 0.185 0.000 1.081 303 H CA 1.008 57.126 56.048 0.116 0.000 1.345 303 H CB -0.058 29.787 29.762 0.138 0.000 1.393 303 H HN 0.455 nan 8.280 nan 0.000 0.520 304 W N 1.530 122.861 121.300 0.052 0.000 2.358 304 W HA -0.172 4.437 4.660 -0.085 0.000 0.303 304 W C 1.240 177.703 176.519 -0.092 0.000 1.208 304 W CA 1.055 58.377 57.345 -0.040 0.000 1.274 304 W CB -0.090 29.244 29.460 -0.209 0.000 1.138 304 W HN 0.189 nan 8.180 nan 0.000 0.515 305 L N 1.281 122.459 121.223 -0.074 0.000 2.465 305 L HA -0.153 4.136 4.340 -0.086 0.000 0.224 305 L C 2.511 179.315 176.870 -0.109 0.000 1.145 305 L CA 1.238 55.971 54.840 -0.179 0.000 0.834 305 L CB -0.686 41.311 42.059 -0.104 0.000 0.944 305 L HN -0.034 nan 8.230 nan 0.000 0.451 306 S N -2.364 113.313 115.700 -0.040 0.000 2.607 306 S HA -0.098 4.320 4.470 -0.086 0.000 0.224 306 S C 0.692 175.241 174.600 -0.086 0.000 0.969 306 S CA 0.093 58.278 58.200 -0.025 0.000 0.927 306 S CB -0.100 63.125 63.200 0.043 0.000 0.772 306 S HN 0.434 nan 8.310 nan 0.000 0.533 307 D N 0.676 120.973 120.400 -0.172 0.000 2.981 307 D HA -0.124 4.464 4.640 -0.086 0.000 0.223 307 D C -0.138 176.043 176.300 -0.199 0.000 1.151 307 D CA 0.572 54.437 54.000 -0.226 0.000 0.827 307 D CB -1.195 39.511 40.800 -0.157 0.000 1.101 307 D HN 0.599 nan 8.370 nan 0.000 0.426 308 R N -0.206 120.190 120.500 -0.172 0.000 2.641 308 R HA 0.393 4.682 4.340 -0.086 0.000 0.269 308 R C 0.431 176.527 176.300 -0.341 0.000 1.074 308 R CA 0.211 56.157 56.100 -0.257 0.000 1.133 308 R CB 0.672 30.789 30.300 -0.305 0.000 1.029 308 R HN -0.108 nan 8.270 nan 0.000 0.488 309 T N 2.382 116.704 114.554 -0.387 0.000 2.795 309 T HA 0.342 4.640 4.350 -0.086 0.000 0.282 309 T C -1.006 173.461 174.700 -0.389 0.000 0.980 309 T CA -0.355 61.598 62.100 -0.244 0.000 1.012 309 T CB 0.391 69.189 68.868 -0.116 0.000 0.936 309 T HN 0.268 nan 8.240 nan 0.000 0.457 310 Y N 1.123 121.534 120.300 0.185 0.000 2.377 310 Y HA 0.501 5.000 4.550 -0.085 0.000 0.339 310 Y C 0.821 176.902 175.900 0.300 0.000 1.011 310 Y CA -0.882 57.387 58.100 0.282 0.000 1.093 310 Y CB 1.770 40.448 38.460 0.364 0.000 1.201 310 Y HN 0.479 nan 8.280 nan 0.000 0.455 311 T N 2.290 117.085 114.554 0.401 0.000 2.807 311 T HA 0.263 4.562 4.350 -0.086 0.000 0.279 311 T C -1.110 173.616 174.700 0.044 0.000 0.993 311 T CA -0.556 61.663 62.100 0.198 0.000 0.970 311 T CB 0.903 69.827 68.868 0.093 0.000 0.950 311 T HN 0.775 nan 8.240 nan 0.000 0.441 312 c N 4.850 123.307 118.600 -0.238 0.000 2.255 312 c HA 0.470 4.989 4.570 -0.086 0.000 0.326 312 c C -0.066 173.819 174.090 -0.340 0.000 1.258 312 c CA -0.375 55.537 56.329 -0.696 0.000 1.676 312 c CB -0.842 41.150 42.510 -0.864 0.000 2.314 312 c HN 0.831 nan 8.230 nan 0.000 0.509 313 Q N 4.448 124.069 119.800 -0.297 0.000 2.348 313 Q HA 0.530 4.818 4.340 -0.086 0.000 0.265 313 Q C -1.040 174.898 176.000 -0.104 0.000 0.998 313 Q CA -0.395 55.330 55.803 -0.130 0.000 0.831 313 Q CB 2.132 30.829 28.738 -0.070 0.000 1.251 313 Q HN 0.674 nan 8.270 nan 0.000 0.456 314 V N 2.729 122.631 119.914 -0.019 0.000 2.384 314 V HA 0.347 4.415 4.120 -0.086 0.000 0.287 314 V C -0.135 176.050 176.094 0.151 0.000 1.020 314 V CA -0.566 61.747 62.300 0.022 0.000 0.850 314 V CB 1.731 33.542 31.823 -0.020 0.000 0.987 314 V HN 0.717 nan 8.190 nan 0.000 0.436 315 T N 5.411 120.031 114.554 0.111 0.000 2.756 315 T HA 0.523 4.821 4.350 -0.086 0.000 0.290 315 T C -1.014 173.812 174.700 0.210 0.000 0.985 315 T CA -0.218 61.969 62.100 0.146 0.000 0.955 315 T CB 0.457 69.363 68.868 0.064 0.000 0.930 315 T HN 0.588 nan 8.240 nan 0.000 0.451 316 Y N 3.735 124.127 120.300 0.153 0.000 2.354 316 Y HA 0.315 4.814 4.550 -0.086 0.000 0.330 316 Y C 0.274 176.267 175.900 0.155 0.000 1.011 316 Y CA -1.295 56.874 58.100 0.115 0.000 1.099 316 Y CB 1.244 39.720 38.460 0.025 0.000 1.179 316 Y HN 0.838 nan 8.280 nan 0.000 0.442 317 Q N 4.259 123.759 119.800 -0.499 0.000 2.402 317 Q HA -0.149 4.140 4.340 -0.086 0.000 0.356 317 Q C 0.516 176.368 176.000 -0.247 0.000 1.344 317 Q CA 1.532 57.074 55.803 -0.434 0.000 1.062 317 Q CB -1.757 26.592 28.738 -0.647 0.000 1.268 317 Q HN 1.671 nan 8.270 nan 0.000 0.383 318 G N -0.147 108.539 108.800 -0.189 0.000 2.601 318 G HA2 -0.231 3.677 3.960 -0.086 0.000 0.233 318 G HA3 -0.231 3.677 3.960 -0.086 0.000 0.233 318 G C -0.234 174.514 174.900 -0.254 0.000 1.896 318 G CA -0.074 44.857 45.100 -0.282 0.000 1.514 318 G HN 0.731 nan 8.290 nan 0.000 0.512 319 H N 1.423 120.453 119.070 -0.067 0.000 2.534 319 H HA 0.594 5.098 4.556 -0.086 0.000 0.364 319 H C 0.843 176.052 175.328 -0.200 0.000 1.328 319 H CA 0.474 56.430 56.048 -0.154 0.000 1.415 319 H CB 1.118 30.739 29.762 -0.236 0.000 1.573 319 H HN 0.682 nan 8.280 nan 0.000 0.601 320 T N -1.004 113.461 114.554 -0.148 0.000 2.932 320 T HA 0.609 4.907 4.350 -0.086 0.000 0.289 320 T C -0.836 173.611 174.700 -0.422 0.000 1.039 320 T CA -0.882 61.133 62.100 -0.141 0.000 1.024 320 T CB 0.897 69.746 68.868 -0.030 0.000 1.090 320 T HN 0.337 nan 8.240 nan 0.000 0.496 321 F N 0.372 120.326 119.950 0.007 0.000 2.577 321 F HA 0.725 5.201 4.527 -0.086 0.000 0.318 321 F C 0.322 176.092 175.800 -0.050 0.000 1.065 321 F CA -0.887 57.101 58.000 -0.019 0.000 0.929 321 F CB 2.245 41.224 39.000 -0.035 0.000 1.237 321 F HN 0.957 nan 8.300 nan 0.000 0.468 322 E N 0.267 120.537 120.200 0.118 0.000 2.407 322 E HA 0.569 4.867 4.350 -0.086 0.000 0.279 322 E C -2.371 174.244 176.600 0.024 0.000 1.012 322 E CA -0.982 55.437 56.400 0.031 0.000 0.800 322 E CB 2.851 32.552 29.700 0.002 0.000 1.276 322 E HN 0.446 nan 8.360 nan 0.000 0.452 323 D N -0.101 120.297 120.400 -0.002 0.000 2.661 323 D HA 0.523 5.111 4.640 -0.086 0.000 0.228 323 D C -1.535 174.795 176.300 0.050 0.000 1.210 323 D CA -0.362 53.653 54.000 0.025 0.000 0.826 323 D CB 2.683 43.497 40.800 0.024 0.000 1.542 323 D HN 0.407 nan 8.370 nan 0.000 0.447 324 S N 0.132 115.885 115.700 0.088 0.000 2.599 324 S HA 0.842 5.260 4.470 -0.086 0.000 0.287 324 S C -0.914 173.794 174.600 0.180 0.000 1.105 324 S CA -0.622 57.661 58.200 0.139 0.000 0.899 324 S CB 2.153 65.411 63.200 0.097 0.000 1.100 324 S HN 0.445 nan 8.310 nan 0.000 0.482 325 T N 1.064 115.774 114.554 0.259 0.000 2.853 325 T HA 0.668 4.967 4.350 -0.086 0.000 0.311 325 T C -2.058 172.824 174.700 0.304 0.000 1.307 325 T CA -0.732 61.543 62.100 0.292 0.000 1.019 325 T CB 1.111 70.213 68.868 0.391 0.000 1.264 325 T HN 0.847 nan 8.240 nan 0.000 0.497 326 K N 1.483 121.990 120.400 0.179 0.000 2.499 326 K HA 0.551 4.819 4.320 -0.086 0.000 0.277 326 K C -0.880 175.542 176.600 -0.297 0.000 1.025 326 K CA -1.243 54.975 56.287 -0.114 0.000 0.900 326 K CB 1.401 33.807 32.500 -0.157 0.000 1.494 326 K HN 0.554 nan 8.250 nan 0.000 0.442 327 K N 1.332 121.148 120.400 -0.973 0.000 2.543 327 K HA -0.045 4.223 4.320 -0.086 0.000 0.279 327 K C -0.571 175.966 176.600 -0.106 0.000 1.001 327 K CA -0.196 55.723 56.287 -0.613 0.000 1.088 327 K CB 0.000 32.002 32.500 -0.831 0.000 0.863 327 K HN 0.588 nan 8.250 nan 0.000 0.488 328 C N 3.691 123.063 119.300 0.120 0.000 2.665 328 C HA 0.115 4.524 4.460 -0.086 0.000 0.416 328 C C 0.972 175.994 174.990 0.054 0.000 1.305 328 C CA -0.535 58.544 59.018 0.101 0.000 1.903 328 C CB -0.592 27.234 27.740 0.143 0.000 2.704 328 C HN 0.828 nan 8.230 nan 0.000 0.629 329 A N 2.994 125.833 122.820 0.031 0.000 2.445 329 A HA 0.297 4.565 4.320 -0.086 0.000 0.242 329 A C 0.270 177.875 177.584 0.034 0.000 1.075 329 A CA -0.090 51.957 52.037 0.017 0.000 0.777 329 A CB 0.153 19.158 19.000 0.009 0.000 1.013 329 A HN 0.896 nan 8.150 nan 0.000 0.493 330 D N 0.780 121.198 120.400 0.030 0.000 2.378 330 D HA 0.208 4.796 4.640 -0.086 0.000 0.238 330 D C 1.471 177.787 176.300 0.027 0.000 1.180 330 D CA 0.521 54.544 54.000 0.037 0.000 0.895 330 D CB 0.811 41.633 40.800 0.036 0.000 1.192 330 D HN 0.431 nan 8.370 nan 0.000 0.438 331 S N 0.382 116.098 115.700 0.026 0.000 2.354 331 S HA -0.138 4.281 4.470 -0.086 0.000 0.219 331 S C 0.731 175.341 174.600 0.018 0.000 1.035 331 S CA 0.887 59.099 58.200 0.020 0.000 1.037 331 S CB -0.159 63.052 63.200 0.017 0.000 0.956 331 S HN 0.447 nan 8.310 nan 0.000 0.428 332 N N 2.393 121.105 118.700 0.020 0.000 2.485 332 N HA 0.282 4.970 4.740 -0.086 0.000 0.243 332 N C -2.979 172.542 175.510 0.019 0.000 0.987 332 N CA -1.103 51.959 53.050 0.020 0.000 0.940 332 N CB 1.195 39.697 38.487 0.024 0.000 1.122 332 N HN 0.121 nan 8.380 nan 0.000 0.509 333 P HA 0.080 nan 4.420 nan 0.000 0.266 333 P C 0.234 177.543 177.300 0.015 0.000 1.215 333 P CA 0.253 63.358 63.100 0.007 0.000 0.763 333 P CB 0.779 32.475 31.700 -0.006 0.000 0.806 334 R N 1.457 121.968 120.500 0.019 0.000 2.783 334 R HA 0.429 4.717 4.340 -0.086 0.000 0.276 334 R C 1.215 177.531 176.300 0.028 0.000 1.223 334 R CA -0.270 55.846 56.100 0.027 0.000 1.173 334 R CB 0.044 30.359 30.300 0.025 0.000 1.157 334 R HN 0.532 nan 8.270 nan 0.000 0.600 335 G N -0.278 108.542 108.800 0.034 0.000 2.621 335 G HA2 0.292 4.201 3.960 -0.086 0.000 0.271 335 G HA3 0.292 4.201 3.960 -0.086 0.000 0.271 335 G C -0.372 174.537 174.900 0.014 0.000 1.236 335 G CA -0.706 44.418 45.100 0.039 0.000 0.958 335 G HN 0.269 nan 8.290 nan 0.000 0.512 336 V N 0.411 120.329 119.914 0.006 0.000 2.715 336 V HA 0.435 4.503 4.120 -0.086 0.000 0.299 336 V C 0.638 176.703 176.094 -0.048 0.000 1.054 336 V CA 0.054 62.340 62.300 -0.023 0.000 1.077 336 V CB 0.689 32.491 31.823 -0.036 0.000 0.972 336 V HN 0.979 nan 8.190 nan 0.000 0.484 337 S N 2.261 117.918 115.700 -0.071 0.000 2.595 337 S HA 0.941 5.360 4.470 -0.086 0.000 0.281 337 S C -0.661 173.764 174.600 -0.292 0.000 1.117 337 S CA -0.399 57.686 58.200 -0.191 0.000 0.873 337 S CB 2.224 65.304 63.200 -0.201 0.000 1.108 337 S HN 1.387 nan 8.310 nan 0.000 0.477 338 A N 1.049 123.573 122.820 -0.494 0.000 2.414 338 A HA 0.829 5.098 4.320 -0.086 0.000 0.306 338 A C -1.867 175.329 177.584 -0.648 0.000 1.054 338 A CA -0.787 51.004 52.037 -0.411 0.000 0.724 338 A CB 0.902 19.778 19.000 -0.206 0.000 1.267 338 A HN 0.793 nan 8.150 nan 0.000 0.418 339 Y N 0.472 120.769 120.300 -0.005 0.000 2.462 339 Y HA 0.685 5.183 4.550 -0.087 0.000 0.346 339 Y C -0.513 175.403 175.900 0.026 0.000 0.976 339 Y CA -0.982 57.125 58.100 0.012 0.000 1.044 339 Y CB 2.273 40.742 38.460 0.014 0.000 1.230 339 Y HN 0.604 nan 8.280 nan 0.000 0.455 340 L N 3.112 124.448 121.223 0.188 0.000 2.406 340 L HA 0.723 5.012 4.340 -0.086 0.000 0.272 340 L C -0.536 176.429 176.870 0.159 0.000 0.980 340 L CA -0.504 54.438 54.840 0.171 0.000 0.831 340 L CB 1.646 43.797 42.059 0.154 0.000 1.253 340 L HN 0.659 nan 8.230 nan 0.000 0.406 341 S N 4.274 120.050 115.700 0.127 0.000 2.549 341 S HA 0.743 5.162 4.470 -0.086 0.000 0.297 341 S C 0.017 174.616 174.600 -0.001 0.000 1.115 341 S CA -0.923 57.314 58.200 0.062 0.000 1.059 341 S CB 1.587 64.800 63.200 0.021 0.000 1.046 341 S HN 0.705 nan 8.310 nan 0.000 0.506 342 R N 0.983 121.472 120.500 -0.018 0.000 2.637 342 R HA 0.387 4.675 4.340 -0.086 0.000 0.269 342 R C -2.458 173.637 176.300 -0.343 0.000 1.089 342 R CA -1.622 54.380 56.100 -0.164 0.000 1.177 342 R CB -0.326 30.009 30.300 0.057 0.000 1.091 342 R HN 0.456 nan 8.270 nan 0.000 0.540 343 P HA -0.027 nan 4.420 nan 0.000 0.269 343 P C -0.591 176.506 177.300 -0.337 0.000 1.215 343 P CA -0.064 62.694 63.100 -0.570 0.000 0.780 343 P CB 0.686 31.854 31.700 -0.886 0.000 0.898 344 S N 2.286 117.853 115.700 -0.221 0.000 2.584 344 S HA 0.270 4.688 4.470 -0.086 0.000 0.273 344 S C -1.810 172.717 174.600 -0.121 0.000 1.311 344 S CA -0.985 57.151 58.200 -0.105 0.000 1.034 344 S CB 0.509 63.701 63.200 -0.013 0.000 0.939 344 S HN 0.219 nan 8.310 nan 0.000 0.513 345 P HA -0.105 nan 4.420 nan 0.000 0.216 345 P C 1.120 178.472 177.300 0.087 0.000 1.150 345 P CA 0.946 64.079 63.100 0.055 0.000 0.843 345 P CB -0.075 31.735 31.700 0.183 0.000 0.787 346 F N 0.934 120.870 119.950 -0.025 0.000 2.069 346 F HA -0.219 4.280 4.527 -0.047 0.000 0.298 346 F C 1.711 177.466 175.800 -0.075 0.000 1.113 346 F CA 1.739 59.728 58.000 -0.019 0.000 1.214 346 F CB -0.525 38.462 39.000 -0.022 0.000 0.978 346 F HN -0.168 nan 8.300 nan 0.000 0.474 347 D N 0.328 120.681 120.400 -0.078 0.000 2.144 347 D HA -0.150 4.438 4.640 -0.086 0.000 0.200 347 D C 2.169 178.261 176.300 -0.346 0.000 0.978 347 D CA 1.069 54.936 54.000 -0.222 0.000 0.833 347 D CB -0.516 40.197 40.800 -0.145 0.000 0.961 347 D HN 0.289 nan 8.370 nan 0.000 0.470 348 L N -0.630 120.322 121.223 -0.452 0.000 2.056 348 L HA -0.082 4.207 4.340 -0.086 0.000 0.207 348 L C 1.496 177.944 176.870 -0.703 0.000 1.078 348 L CA 1.660 56.075 54.840 -0.708 0.000 0.749 348 L CB -0.233 41.168 42.059 -1.097 0.000 0.901 348 L HN -0.078 nan 8.230 nan 0.000 0.433 349 F N -2.500 117.355 119.950 -0.157 0.000 2.680 349 F HA 0.201 4.683 4.527 -0.075 0.000 0.290 349 F C 1.986 177.664 175.800 -0.203 0.000 1.114 349 F CA -0.105 57.812 58.000 -0.139 0.000 1.333 349 F CB -0.167 38.779 39.000 -0.091 0.000 1.091 349 F HN -0.147 nan 8.300 nan 0.000 0.606 350 I N -0.127 120.312 120.570 -0.218 0.000 2.681 350 I HA 0.030 4.148 4.170 -0.086 0.000 0.247 350 I C 2.388 178.246 176.117 -0.431 0.000 1.091 350 I CA 0.868 61.940 61.300 -0.380 0.000 1.442 350 I CB -0.840 36.739 38.000 -0.702 0.000 1.219 350 I HN 0.059 nan 8.210 nan 0.000 0.451 351 R N 1.861 121.997 120.500 -0.605 0.000 2.153 351 R HA -0.092 4.197 4.340 -0.086 0.000 0.218 351 R C 0.370 176.533 176.300 -0.228 0.000 1.072 351 R CA 0.639 56.514 56.100 -0.375 0.000 0.990 351 R CB 0.152 30.249 30.300 -0.338 0.000 0.889 351 R HN 0.179 nan 8.270 nan 0.000 0.452 352 K N -0.029 120.231 120.400 -0.234 0.000 3.071 352 K HA -0.123 4.146 4.320 -0.086 0.000 0.265 352 K C -0.969 175.537 176.600 -0.156 0.000 1.060 352 K CA 0.771 56.956 56.287 -0.170 0.000 0.767 352 K CB -1.510 30.927 32.500 -0.105 0.000 1.241 352 K HN 0.081 nan 8.250 nan 0.000 0.486 353 S N 0.839 116.429 115.700 -0.184 0.000 2.204 353 S HA 0.207 4.625 4.470 -0.086 0.000 0.147 353 S C -2.325 172.151 174.600 -0.207 0.000 1.711 353 S CA -0.927 57.175 58.200 -0.163 0.000 1.274 353 S CB 1.260 64.385 63.200 -0.126 0.000 1.257 353 S HN 0.090 nan 8.310 nan 0.000 0.404 354 P HA 0.276 nan 4.420 nan 0.000 0.271 354 P C -0.245 176.847 177.300 -0.347 0.000 1.216 354 P CA -0.010 62.882 63.100 -0.345 0.000 0.776 354 P CB 0.968 32.407 31.700 -0.436 0.000 0.881 355 T N -0.072 114.261 114.554 -0.368 0.000 2.883 355 T HA 0.768 5.066 4.350 -0.086 0.000 0.296 355 T C 0.022 174.463 174.700 -0.431 0.000 1.117 355 T CA -0.913 60.961 62.100 -0.377 0.000 1.006 355 T CB 1.198 69.910 68.868 -0.260 0.000 1.191 355 T HN 0.423 nan 8.240 nan 0.000 0.508 356 I N -1.122 119.176 120.570 -0.453 0.000 2.740 356 I HA 0.799 4.918 4.170 -0.086 0.000 0.303 356 I C -0.964 175.071 176.117 -0.137 0.000 1.044 356 I CA -0.913 60.192 61.300 -0.325 0.000 1.064 356 I CB 2.482 40.278 38.000 -0.340 0.000 1.249 356 I HN 0.582 nan 8.210 nan 0.000 0.433 357 T N 3.963 118.548 114.554 0.052 0.000 2.841 357 T HA 0.295 4.593 4.350 -0.086 0.000 0.285 357 T C -0.974 173.900 174.700 0.290 0.000 0.991 357 T CA -0.330 61.876 62.100 0.176 0.000 0.966 357 T CB 1.153 70.066 68.868 0.074 0.000 0.962 357 T HN 0.753 nan 8.240 nan 0.000 0.438 358 c N 5.559 124.388 118.600 0.381 0.000 2.255 358 c HA 0.764 5.282 4.570 -0.086 0.000 0.326 358 c C -0.357 173.804 174.090 0.117 0.000 1.258 358 c CA -0.789 55.638 56.329 0.163 0.000 1.676 358 c CB -1.306 41.118 42.510 -0.142 0.000 2.314 358 c HN 0.810 nan 8.230 nan 0.000 0.509 359 L N 7.807 129.107 121.223 0.129 0.000 2.305 359 L HA 0.729 5.017 4.340 -0.086 0.000 0.284 359 L C -0.694 176.259 176.870 0.138 0.000 1.013 359 L CA 0.097 55.021 54.840 0.141 0.000 0.819 359 L CB 1.567 43.732 42.059 0.176 0.000 1.227 359 L HN 0.490 nan 8.230 nan 0.000 0.417 360 V N 6.135 126.095 119.914 0.076 0.000 2.384 360 V HA 0.664 4.732 4.120 -0.086 0.000 0.287 360 V C -0.080 176.048 176.094 0.057 0.000 1.020 360 V CA -0.416 61.906 62.300 0.037 0.000 0.850 360 V CB 1.622 33.440 31.823 -0.008 0.000 0.987 360 V HN 0.694 nan 8.190 nan 0.000 0.436 361 V N 0.720 120.678 119.914 0.075 0.000 3.113 361 V HA 0.742 4.810 4.120 -0.086 0.000 0.316 361 V C 0.248 176.360 176.094 0.029 0.000 1.125 361 V CA -0.772 61.574 62.300 0.076 0.000 1.026 361 V CB 1.812 33.728 31.823 0.156 0.000 1.080 361 V HN 0.757 nan 8.190 nan 0.000 0.444 362 D N -0.290 120.119 120.400 0.015 0.000 3.041 362 D HA -0.147 4.441 4.640 -0.086 0.000 0.220 362 D C -0.000 176.275 176.300 -0.041 0.000 1.157 362 D CA 1.051 55.047 54.000 -0.006 0.000 0.876 362 D CB -0.803 40.003 40.800 0.010 0.000 1.107 362 D HN 0.663 nan 8.370 nan 0.000 0.422 363 L N 0.273 121.461 121.223 -0.059 0.000 2.456 363 L HA 0.320 4.608 4.340 -0.086 0.000 0.272 363 L C 1.133 177.929 176.870 -0.123 0.000 1.189 363 L CA 0.077 54.848 54.840 -0.116 0.000 0.846 363 L CB 0.716 42.705 42.059 -0.118 0.000 1.111 363 L HN 0.095 nan 8.230 nan 0.000 0.475 364 A N 5.374 128.083 122.820 -0.186 0.000 2.260 364 A HA 0.607 4.876 4.320 -0.086 0.000 0.312 364 A C -2.200 175.299 177.584 -0.141 0.000 1.321 364 A CA -1.510 50.427 52.037 -0.168 0.000 0.928 364 A CB -0.019 18.838 19.000 -0.239 0.000 1.158 364 A HN 0.416 nan 8.150 nan 0.000 0.542 365 P HA 0.105 nan 4.420 nan 0.000 0.272 365 P C 0.614 177.901 177.300 -0.022 0.000 1.243 365 P CA 0.356 63.431 63.100 -0.042 0.000 0.803 365 P CB 0.272 31.956 31.700 -0.028 0.000 0.974 366 S N -2.867 112.837 115.700 0.006 0.000 3.521 366 S HA -0.215 4.203 4.470 -0.086 0.000 0.328 366 S C 0.658 175.281 174.600 0.038 0.000 1.165 366 S CA 1.550 59.761 58.200 0.018 0.000 0.941 366 S CB -1.541 61.662 63.200 0.005 0.000 0.951 366 S HN 0.532 nan 8.310 nan 0.000 0.539 367 K N 0.196 120.644 120.400 0.080 0.000 4.183 367 K HA 0.478 4.746 4.320 -0.086 0.000 0.171 367 K C 1.889 178.577 176.600 0.148 0.000 1.146 367 K CA 0.074 56.448 56.287 0.146 0.000 1.795 367 K CB -0.309 32.352 32.500 0.268 0.000 2.483 367 K HN 0.193 nan 8.250 nan 0.000 0.523 368 G N -0.280 108.663 108.800 0.239 0.000 3.287 368 G HA2 0.057 3.965 3.960 -0.086 0.000 0.172 368 G HA3 0.057 3.965 3.960 -0.086 0.000 0.172 368 G C 0.606 175.559 174.900 0.089 0.000 1.922 368 G CA 0.742 45.795 45.100 -0.078 0.000 0.952 368 G HN 0.418 nan 8.290 nan 0.000 0.520 369 T N -1.471 113.139 114.554 0.093 0.000 3.270 369 T HA 0.212 4.511 4.350 -0.086 0.000 0.279 369 T C -0.037 174.769 174.700 0.178 0.000 0.857 369 T CA 0.423 62.597 62.100 0.123 0.000 0.849 369 T CB 0.741 69.633 68.868 0.041 0.000 1.241 369 T HN 0.917 nan 8.240 nan 0.000 0.663 370 V N 2.443 122.555 119.914 0.329 0.000 6.177 370 V HA -0.160 3.908 4.120 -0.086 0.000 0.277 370 V C 0.214 176.354 176.094 0.075 0.000 0.580 370 V CA 0.011 62.443 62.300 0.220 0.000 0.697 370 V CB -1.774 30.128 31.823 0.131 0.000 0.575 370 V HN 0.575 nan 8.190 nan 0.000 0.569 371 Q N 1.204 121.026 119.800 0.037 0.000 2.398 371 Q HA 0.297 4.585 4.340 -0.086 0.000 0.329 371 Q C -0.363 175.618 176.000 -0.033 0.000 1.079 371 Q CA 1.000 56.804 55.803 0.000 0.000 1.041 371 Q CB 0.564 29.295 28.738 -0.012 0.000 1.084 371 Q HN 0.732 nan 8.270 nan 0.000 0.386 372 L N 3.694 124.886 121.223 -0.052 0.000 2.372 372 L HA 0.525 4.813 4.340 -0.086 0.000 0.273 372 L C -1.113 175.661 176.870 -0.160 0.000 0.989 372 L CA -0.121 54.636 54.840 -0.137 0.000 0.841 372 L CB 1.803 43.786 42.059 -0.127 0.000 1.225 372 L HN 0.539 nan 8.230 nan 0.000 0.414 373 T N 2.530 116.954 114.554 -0.217 0.000 2.824 373 T HA 0.426 4.725 4.350 -0.086 0.000 0.282 373 T C -1.135 173.454 174.700 -0.185 0.000 0.993 373 T CA -0.231 61.794 62.100 -0.125 0.000 0.967 373 T CB 0.867 69.710 68.868 -0.042 0.000 0.960 373 T HN 0.401 nan 8.240 nan 0.000 0.441 374 W N 2.233 123.549 121.300 0.028 0.000 2.449 374 W HA 0.612 5.232 4.660 -0.068 0.000 0.331 374 W C 0.570 177.117 176.519 0.048 0.000 1.119 374 W CA -0.341 57.036 57.345 0.054 0.000 1.240 374 W CB 1.303 30.802 29.460 0.066 0.000 1.251 374 W HN 0.750 nan 8.180 nan 0.000 0.576 375 S N 1.257 117.162 115.700 0.343 0.000 2.596 375 S HA 0.732 5.151 4.470 -0.086 0.000 0.270 375 S C -1.129 173.557 174.600 0.143 0.000 1.155 375 S CA -1.448 56.865 58.200 0.188 0.000 0.827 375 S CB 1.936 65.193 63.200 0.094 0.000 1.130 375 S HN 0.534 nan 8.310 nan 0.000 0.467 376 R N 0.049 120.560 120.500 0.018 0.000 2.664 376 R HA 0.747 5.035 4.340 -0.086 0.000 0.286 376 R C 1.212 177.450 176.300 -0.103 0.000 0.967 376 R CA -0.346 55.668 56.100 -0.144 0.000 0.933 376 R CB 1.400 31.566 30.300 -0.224 0.000 1.146 376 R HN 0.836 nan 8.270 nan 0.000 0.468 377 A N 1.180 123.918 122.820 -0.137 0.000 1.972 377 A HA -0.180 4.088 4.320 -0.086 0.000 0.219 377 A C 1.884 179.423 177.584 -0.075 0.000 1.169 377 A CA 2.036 54.023 52.037 -0.084 0.000 0.635 377 A CB -0.525 18.424 19.000 -0.086 0.000 0.810 377 A HN 0.794 nan 8.150 nan 0.000 0.446 378 S N -1.847 113.795 115.700 -0.097 0.000 2.515 378 S HA 0.289 4.708 4.470 -0.086 0.000 0.231 378 S C 1.595 176.167 174.600 -0.047 0.000 0.987 378 S CA 1.236 59.394 58.200 -0.069 0.000 0.936 378 S CB -0.486 62.668 63.200 -0.077 0.000 0.766 378 S HN 1.944 nan 8.310 nan 0.000 0.528 379 G N 0.867 109.640 108.800 -0.045 0.000 2.176 379 G HA2 -0.274 3.635 3.960 -0.086 0.000 0.253 379 G HA3 -0.274 3.635 3.960 -0.086 0.000 0.253 379 G C 0.045 174.934 174.900 -0.018 0.000 0.979 379 G CA 0.300 45.386 45.100 -0.024 0.000 0.641 379 G HN 0.605 nan 8.290 nan 0.000 0.530 380 K N 1.043 121.427 120.400 -0.027 0.000 2.219 380 K HA 0.412 4.681 4.320 -0.086 0.000 0.258 380 K C -2.163 174.437 176.600 -0.001 0.000 1.008 380 K CA -1.358 54.921 56.287 -0.014 0.000 0.928 380 K CB 0.412 32.901 32.500 -0.018 0.000 0.983 380 K HN 0.065 nan 8.250 nan 0.000 0.484 381 P HA -0.030 nan 4.420 nan 0.000 0.271 381 P C -0.833 176.485 177.300 0.029 0.000 1.218 381 P CA -0.448 62.660 63.100 0.014 0.000 0.780 381 P CB 0.581 32.286 31.700 0.009 0.000 0.901 382 V N -0.077 119.856 119.914 0.031 0.000 2.716 382 V HA 0.484 4.552 4.120 -0.086 0.000 0.304 382 V C 0.341 176.418 176.094 -0.028 0.000 1.053 382 V CA -0.866 61.456 62.300 0.038 0.000 0.984 382 V CB 1.019 32.894 31.823 0.086 0.000 1.021 382 V HN 0.285 nan 8.190 nan 0.000 0.467 383 N N 0.672 119.348 118.700 -0.039 0.000 2.354 383 N HA 0.243 4.931 4.740 -0.086 0.000 0.246 383 N C -0.247 175.213 175.510 -0.084 0.000 1.285 383 N CA -0.071 52.958 53.050 -0.035 0.000 0.925 383 N CB -0.243 38.229 38.487 -0.025 0.000 1.174 383 N HN 0.882 nan 8.380 nan 0.000 0.478 384 H N -1.131 117.924 119.070 -0.024 0.000 2.848 384 H HA 0.167 4.669 4.556 -0.090 0.000 0.341 384 H C 0.340 175.643 175.328 -0.042 0.000 1.060 384 H CA 0.203 56.245 56.048 -0.008 0.000 1.444 384 H CB 0.357 30.119 29.762 0.001 0.000 1.446 384 H HN 0.432 nan 8.280 nan 0.000 0.583 385 S N 1.270 117.019 115.700 0.082 0.000 2.681 385 S HA 0.554 4.972 4.470 -0.086 0.000 0.299 385 S C -0.042 174.614 174.600 0.094 0.000 1.113 385 S CA -0.885 57.335 58.200 0.034 0.000 1.013 385 S CB 1.596 64.850 63.200 0.090 0.000 1.076 385 S HN 0.698 nan 8.310 nan 0.000 0.534 386 T N -0.896 113.699 114.554 0.068 0.000 2.929 386 T HA 0.665 4.963 4.350 -0.086 0.000 0.284 386 T C -0.424 174.336 174.700 0.099 0.000 1.014 386 T CA -0.949 61.192 62.100 0.069 0.000 1.051 386 T CB 1.034 69.922 68.868 0.034 0.000 1.028 386 T HN 0.834 nan 8.240 nan 0.000 0.485 387 R N 0.843 121.393 120.500 0.083 0.000 2.574 387 R HA 0.512 4.801 4.340 -0.086 0.000 0.288 387 R C -1.497 174.838 176.300 0.057 0.000 1.004 387 R CA -0.748 55.403 56.100 0.085 0.000 0.895 387 R CB 1.549 31.903 30.300 0.090 0.000 1.191 387 R HN 0.820 nan 8.270 nan 0.000 0.444 388 K N 3.246 123.677 120.400 0.052 0.000 2.471 388 K HA 0.284 4.552 4.320 -0.086 0.000 0.252 388 K C -1.296 175.324 176.600 0.033 0.000 0.938 388 K CA -0.530 55.778 56.287 0.036 0.000 0.796 388 K CB 1.790 34.307 32.500 0.030 0.000 1.161 388 K HN 0.592 nan 8.250 nan 0.000 0.425 389 E N 3.053 123.268 120.200 0.026 0.000 2.171 389 E HA 0.220 4.519 4.350 -0.086 0.000 0.271 389 E C -1.156 175.452 176.600 0.013 0.000 0.916 389 E CA -0.668 55.744 56.400 0.020 0.000 0.774 389 E CB 2.059 31.771 29.700 0.021 0.000 1.128 389 E HN 0.459 nan 8.360 nan 0.000 0.403 390 E N 2.522 122.728 120.200 0.009 0.000 2.224 390 E HA 0.250 4.549 4.350 -0.086 0.000 0.265 390 E C -1.066 175.533 176.600 -0.001 0.000 0.878 390 E CA -0.713 55.689 56.400 0.003 0.000 0.759 390 E CB 2.150 31.851 29.700 0.002 0.000 1.164 390 E HN 0.134 nan 8.360 nan 0.000 0.414 391 K N 2.783 123.181 120.400 -0.003 0.000 2.339 391 K HA 0.145 4.413 4.320 -0.086 0.000 0.286 391 K C -0.010 176.585 176.600 -0.009 0.000 1.050 391 K CA -0.393 55.890 56.287 -0.007 0.000 0.956 391 K CB 0.660 33.156 32.500 -0.006 0.000 0.990 391 K HN 0.283 nan 8.250 nan 0.000 0.475 392 Q N 1.942 121.735 119.800 -0.011 0.000 2.193 392 Q HA 0.221 4.509 4.340 -0.086 0.000 0.246 392 Q C 1.026 177.018 176.000 -0.013 0.000 0.959 392 Q CA -0.370 55.425 55.803 -0.013 0.000 0.904 392 Q CB 1.029 29.758 28.738 -0.015 0.000 1.238 392 Q HN 0.486 nan 8.270 nan 0.000 0.469 393 R N 0.992 121.484 120.500 -0.015 0.000 2.105 393 R HA -0.152 4.137 4.340 -0.086 0.000 0.239 393 R C 1.112 177.406 176.300 -0.011 0.000 1.135 393 R CA 1.689 57.782 56.100 -0.012 0.000 0.967 393 R CB -0.109 30.183 30.300 -0.014 0.000 0.861 393 R HN 0.657 nan 8.270 nan 0.000 0.442 394 N N -0.413 118.278 118.700 -0.016 0.000 2.515 394 N HA -0.007 4.681 4.740 -0.086 0.000 0.191 394 N C 0.961 176.463 175.510 -0.013 0.000 1.182 394 N CA 1.003 54.045 53.050 -0.015 0.000 0.879 394 N CB 0.292 38.767 38.487 -0.021 0.000 0.984 394 N HN 0.309 nan 8.380 nan 0.000 0.453 395 G N -1.051 107.741 108.800 -0.013 0.000 2.195 395 G HA2 -0.316 3.592 3.960 -0.086 0.000 0.246 395 G HA3 -0.316 3.592 3.960 -0.086 0.000 0.246 395 G C 0.322 175.209 174.900 -0.022 0.000 0.984 395 G CA 0.567 45.658 45.100 -0.015 0.000 0.633 395 G HN 0.833 nan 8.290 nan 0.000 0.525 396 T N -1.402 113.139 114.554 -0.022 0.000 2.754 396 T HA 0.695 4.994 4.350 -0.086 0.000 0.286 396 T C 0.004 174.690 174.700 -0.024 0.000 0.997 396 T CA 0.061 62.145 62.100 -0.027 0.000 0.982 396 T CB 2.251 71.106 68.868 -0.021 0.000 1.027 396 T HN 1.144 nan 8.240 nan 0.000 0.529 397 L N 1.471 122.676 121.223 -0.029 0.000 2.365 397 L HA 0.669 4.957 4.340 -0.086 0.000 0.273 397 L C -0.000 176.862 176.870 -0.013 0.000 1.000 397 L CA -0.212 54.615 54.840 -0.021 0.000 0.819 397 L CB 2.156 44.198 42.059 -0.029 0.000 1.284 397 L HN 1.161 nan 8.230 nan 0.000 0.418 398 T N 1.893 116.447 114.554 -0.001 0.000 2.855 398 T HA 0.796 5.094 4.350 -0.086 0.000 0.281 398 T C -0.850 173.860 174.700 0.017 0.000 1.007 398 T CA -0.685 61.423 62.100 0.012 0.000 1.009 398 T CB 1.528 70.406 68.868 0.018 0.000 0.983 398 T HN 0.370 nan 8.240 nan 0.000 0.455 399 V N 3.314 123.243 119.914 0.024 0.000 2.444 399 V HA 0.545 4.614 4.120 -0.086 0.000 0.294 399 V C -0.065 176.057 176.094 0.045 0.000 1.022 399 V CA -0.663 61.655 62.300 0.030 0.000 0.850 399 V CB 1.920 33.757 31.823 0.024 0.000 0.992 399 V HN 1.160 nan 8.190 nan 0.000 0.426 400 T N 3.237 117.824 114.554 0.055 0.000 2.786 400 T HA 0.416 4.715 4.350 -0.086 0.000 0.283 400 T C -0.230 174.535 174.700 0.108 0.000 0.992 400 T CA -0.350 61.797 62.100 0.077 0.000 0.954 400 T CB 1.446 70.350 68.868 0.060 0.000 0.934 400 T HN 0.588 nan 8.240 nan 0.000 0.440 401 S N 2.576 118.378 115.700 0.170 0.000 2.449 401 S HA 0.596 5.015 4.470 -0.086 0.000 0.310 401 S C -0.389 174.416 174.600 0.342 0.000 1.096 401 S CA -0.543 57.824 58.200 0.278 0.000 1.095 401 S CB 0.589 64.020 63.200 0.385 0.000 1.007 401 S HN 0.636 nan 8.310 nan 0.000 0.474 402 T N 5.362 120.021 114.554 0.174 0.000 2.779 402 T HA 0.503 4.801 4.350 -0.086 0.000 0.280 402 T C -0.928 173.669 174.700 -0.171 0.000 0.987 402 T CA -0.381 61.730 62.100 0.018 0.000 0.966 402 T CB 0.997 69.853 68.868 -0.021 0.000 0.933 402 T HN 0.545 nan 8.240 nan 0.000 0.442 403 L N 6.469 127.402 121.223 -0.482 0.000 2.325 403 L HA 0.562 4.851 4.340 -0.086 0.000 0.281 403 L C -2.645 173.912 176.870 -0.523 0.000 1.004 403 L CA -2.201 52.210 54.840 -0.715 0.000 0.823 403 L CB 1.406 42.518 42.059 -1.579 0.000 1.236 403 L HN 0.302 nan 8.230 nan 0.000 0.415 404 P HA 0.201 nan 4.420 nan 0.000 0.271 404 P C -1.228 175.895 177.300 -0.296 0.000 1.216 404 P CA -0.142 62.793 63.100 -0.275 0.000 0.771 404 P CB 0.977 32.576 31.700 -0.168 0.000 0.864 405 V N 0.473 120.204 119.914 -0.304 0.000 2.769 405 V HA 0.861 4.929 4.120 -0.086 0.000 0.312 405 V C 0.369 176.413 176.094 -0.082 0.000 1.061 405 V CA -1.040 61.119 62.300 -0.235 0.000 0.931 405 V CB 1.487 33.026 31.823 -0.473 0.000 1.010 405 V HN 0.620 nan 8.190 nan 0.000 0.433 406 G N 1.955 110.784 108.800 0.048 0.000 2.441 406 G HA2 0.385 4.293 3.960 -0.086 0.000 0.243 406 G HA3 0.385 4.293 3.960 -0.086 0.000 0.243 406 G C 0.642 175.591 174.900 0.081 0.000 1.281 406 G CA 0.526 45.660 45.100 0.057 0.000 0.854 406 G HN 0.994 nan 8.290 nan 0.000 0.560 407 T N 1.604 116.180 114.554 0.037 0.000 2.701 407 T HA -0.142 4.157 4.350 -0.086 0.000 0.263 407 T C 2.428 177.193 174.700 0.109 0.000 1.040 407 T CA 1.191 63.318 62.100 0.045 0.000 1.147 407 T CB -0.153 68.713 68.868 -0.003 0.000 0.865 407 T HN 0.560 nan 8.240 nan 0.000 0.426 408 R N 1.020 121.569 120.500 0.081 0.000 2.083 408 R HA -0.166 4.122 4.340 -0.086 0.000 0.237 408 R C 1.891 178.248 176.300 0.093 0.000 1.137 408 R CA 1.951 58.097 56.100 0.077 0.000 0.951 408 R CB -0.393 29.938 30.300 0.051 0.000 0.851 408 R HN 0.280 nan 8.270 nan 0.000 0.434 409 D N -0.064 120.408 120.400 0.119 0.000 2.106 409 D HA -0.269 4.319 4.640 -0.086 0.000 0.191 409 D C 1.526 177.943 176.300 0.195 0.000 0.997 409 D CA 1.331 55.419 54.000 0.147 0.000 0.834 409 D CB -0.660 40.267 40.800 0.213 0.000 0.956 409 D HN 0.442 nan 8.370 nan 0.000 0.448 410 W N 1.460 122.821 121.300 0.101 0.000 2.354 410 W HA -0.137 4.477 4.660 -0.078 0.000 0.315 410 W C 2.087 178.642 176.519 0.061 0.000 1.206 410 W CA 0.824 58.230 57.345 0.102 0.000 1.290 410 W CB -0.431 29.021 29.460 -0.012 0.000 1.152 410 W HN -0.064 nan 8.180 nan 0.000 0.489 411 I N 0.905 121.538 120.570 0.107 0.000 2.361 411 I HA -0.273 3.845 4.170 -0.086 0.000 0.251 411 I C 1.592 177.669 176.117 -0.067 0.000 1.133 411 I CA 1.448 62.766 61.300 0.029 0.000 1.413 411 I CB -0.548 37.535 38.000 0.139 0.000 1.073 411 I HN -0.031 nan 8.210 nan 0.000 0.424 412 E N 0.618 120.788 120.200 -0.051 0.000 2.445 412 E HA 0.134 4.433 4.350 -0.086 0.000 0.189 412 E C 1.014 177.545 176.600 -0.114 0.000 1.069 412 E CA 0.404 56.768 56.400 -0.060 0.000 0.871 412 E CB 0.284 29.971 29.700 -0.022 0.000 0.991 412 E HN 0.562 nan 8.360 nan 0.000 0.481 413 G N 2.560 111.230 108.800 -0.216 0.000 2.140 413 G HA2 -0.266 3.642 3.960 -0.086 0.000 0.211 413 G HA3 -0.266 3.642 3.960 -0.086 0.000 0.211 413 G C -0.016 174.746 174.900 -0.229 0.000 1.013 413 G CA 0.072 45.014 45.100 -0.264 0.000 0.705 413 G HN 0.273 nan 8.290 nan 0.000 0.508 414 E N 0.703 120.785 120.200 -0.197 0.000 2.418 414 E HA 0.539 4.837 4.350 -0.086 0.000 0.261 414 E C 0.382 176.845 176.600 -0.228 0.000 1.070 414 E CA 0.598 56.875 56.400 -0.205 0.000 0.931 414 E CB 0.399 29.981 29.700 -0.197 0.000 0.954 414 E HN 0.143 nan 8.360 nan 0.000 0.439 415 T N 4.307 118.702 114.554 -0.264 0.000 2.779 415 T HA 0.368 4.666 4.350 -0.086 0.000 0.280 415 T C -1.121 173.468 174.700 -0.186 0.000 0.987 415 T CA -0.292 61.741 62.100 -0.112 0.000 0.966 415 T CB 0.119 68.953 68.868 -0.057 0.000 0.933 415 T HN 0.302 nan 8.240 nan 0.000 0.442 416 Y N 1.899 122.312 120.300 0.189 0.000 2.360 416 Y HA 0.529 5.030 4.550 -0.080 0.000 0.337 416 Y C 0.503 176.558 175.900 0.258 0.000 1.039 416 Y CA -0.918 57.335 58.100 0.255 0.000 1.109 416 Y CB 1.596 40.254 38.460 0.330 0.000 1.201 416 Y HN 0.474 nan 8.280 nan 0.000 0.458 417 Q N 2.486 122.506 119.800 0.368 0.000 2.340 417 Q HA 0.514 4.803 4.340 -0.086 0.000 0.268 417 Q C -1.610 174.456 176.000 0.110 0.000 1.031 417 Q CA -0.752 55.174 55.803 0.205 0.000 0.804 417 Q CB 1.822 30.617 28.738 0.095 0.000 1.286 417 Q HN 0.885 nan 8.270 nan 0.000 0.448 418 c N 4.847 123.369 118.600 -0.130 0.000 2.273 418 c HA 0.611 5.129 4.570 -0.086 0.000 0.328 418 c C -0.440 173.470 174.090 -0.300 0.000 1.275 418 c CA -0.405 55.603 56.329 -0.535 0.000 1.704 418 c CB 0.194 42.252 42.510 -0.752 0.000 2.326 418 c HN 0.944 nan 8.230 nan 0.000 0.517 419 R N 4.917 125.250 120.500 -0.279 0.000 2.387 419 R HA 0.739 5.027 4.340 -0.086 0.000 0.314 419 R C -1.581 174.621 176.300 -0.163 0.000 0.958 419 R CA -0.372 55.629 56.100 -0.164 0.000 0.846 419 R CB 1.339 31.580 30.300 -0.099 0.000 1.147 419 R HN 0.659 nan 8.270 nan 0.000 0.447 420 V N 3.777 123.618 119.914 -0.121 0.000 2.495 420 V HA 0.492 4.560 4.120 -0.086 0.000 0.298 420 V C -0.255 175.815 176.094 -0.040 0.000 1.031 420 V CA -0.604 61.643 62.300 -0.089 0.000 0.871 420 V CB 1.846 33.614 31.823 -0.093 0.000 0.988 420 V HN 0.996 nan 8.190 nan 0.000 0.432 421 T N 0.640 115.189 114.554 -0.009 0.000 2.909 421 T HA 0.713 5.011 4.350 -0.086 0.000 0.299 421 T C -1.119 173.636 174.700 0.093 0.000 1.073 421 T CA -0.658 61.454 62.100 0.021 0.000 0.999 421 T CB 2.244 71.107 68.868 -0.007 0.000 1.098 421 T HN 0.819 nan 8.240 nan 0.000 0.477 422 H N 1.391 120.457 119.070 -0.007 0.000 3.079 422 H HA 0.306 4.810 4.556 -0.087 0.000 0.356 422 H C -2.617 172.726 175.328 0.025 0.000 1.221 422 H CA -1.424 54.632 56.048 0.013 0.000 1.185 422 H CB 2.459 32.237 29.762 0.028 0.000 1.882 422 H HN 0.360 nan 8.280 nan 0.000 0.543 423 P HA -0.177 nan 4.420 nan 0.000 0.216 423 P C 0.971 178.375 177.300 0.174 0.000 1.154 423 P CA 1.638 64.702 63.100 -0.061 0.000 0.865 423 P CB 0.005 31.596 31.700 -0.181 0.000 0.789 424 H N -1.940 117.363 119.070 0.388 0.000 2.556 424 H HA 0.176 4.680 4.556 -0.086 0.000 0.268 424 H C 0.094 175.490 175.328 0.113 0.000 0.996 424 H CA -0.086 56.085 56.048 0.206 0.000 1.157 424 H CB -0.511 29.339 29.762 0.147 0.000 1.355 424 H HN -0.047 nan 8.280 nan 0.000 0.597 425 L N 0.841 122.142 121.223 0.129 0.000 2.313 425 L HA 0.345 4.633 4.340 -0.086 0.000 0.283 425 L C -1.709 175.154 176.870 -0.012 0.000 1.013 425 L CA -2.041 52.819 54.840 0.034 0.000 0.816 425 L CB 1.704 43.806 42.059 0.073 0.000 1.236 425 L HN -0.044 nan 8.230 nan 0.000 0.419 426 P HA 0.019 nan 4.420 nan 0.000 0.213 426 P C -0.516 176.767 177.300 -0.027 0.000 1.170 426 P CA 1.177 64.252 63.100 -0.043 0.000 0.889 426 P CB 0.256 31.927 31.700 -0.048 0.000 0.782 427 R N -1.112 119.374 120.500 -0.024 0.000 2.854 427 R HA 0.693 4.981 4.340 -0.086 0.000 0.271 427 R C -0.617 175.670 176.300 -0.021 0.000 0.994 427 R CA -1.049 55.038 56.100 -0.021 0.000 0.945 427 R CB 1.747 32.034 30.300 -0.022 0.000 1.194 427 R HN -0.023 nan 8.270 nan 0.000 0.476 428 A N 1.998 124.805 122.820 -0.022 0.000 2.531 428 A HA 0.169 4.438 4.320 -0.086 0.000 0.236 428 A C -0.424 177.138 177.584 -0.037 0.000 1.062 428 A CA -0.081 51.940 52.037 -0.027 0.000 0.760 428 A CB 0.058 19.040 19.000 -0.030 0.000 0.995 428 A HN 0.330 nan 8.150 nan 0.000 0.501 429 L N 2.372 123.567 121.223 -0.048 0.000 2.305 429 L HA 0.474 4.762 4.340 -0.086 0.000 0.281 429 L C 0.292 177.118 176.870 -0.073 0.000 1.085 429 L CA 0.786 55.588 54.840 -0.065 0.000 0.813 429 L CB 0.731 42.740 42.059 -0.083 0.000 1.157 429 L HN 0.712 nan 8.230 nan 0.000 0.436 430 M N 4.941 124.503 119.600 -0.064 0.000 2.151 430 M HA 0.481 4.909 4.480 -0.086 0.000 0.290 430 M C -0.749 175.524 176.300 -0.046 0.000 0.965 430 M CA -0.607 54.658 55.300 -0.058 0.000 0.930 430 M CB 1.800 34.378 32.600 -0.037 0.000 1.560 430 M HN 0.362 nan 8.290 nan 0.000 0.438 431 R N 1.674 122.144 120.500 -0.050 0.000 2.637 431 R HA 0.752 5.040 4.340 -0.086 0.000 0.291 431 R C -0.778 175.547 176.300 0.042 0.000 0.963 431 R CA -0.578 55.514 56.100 -0.012 0.000 0.901 431 R CB 2.127 32.411 30.300 -0.027 0.000 1.160 431 R HN 0.808 nan 8.270 nan 0.000 0.457 432 S N -0.533 115.217 115.700 0.083 0.000 2.570 432 S HA 0.682 5.101 4.470 -0.086 0.000 0.286 432 S C -0.588 174.124 174.600 0.186 0.000 1.099 432 S CA -0.692 57.592 58.200 0.140 0.000 0.913 432 S CB 2.613 65.873 63.200 0.100 0.000 1.085 432 S HN 0.489 nan 8.310 nan 0.000 0.480 433 T N 0.527 115.247 114.554 0.276 0.000 2.956 433 T HA 0.735 5.034 4.350 -0.086 0.000 0.312 433 T C -1.268 173.665 174.700 0.389 0.000 1.151 433 T CA -0.164 62.139 62.100 0.338 0.000 1.024 433 T CB 1.896 71.000 68.868 0.393 0.000 1.140 433 T HN 1.027 nan 8.240 nan 0.000 0.473 434 T N 2.023 116.731 114.554 0.257 0.000 2.802 434 T HA 0.462 4.761 4.350 -0.086 0.000 0.311 434 T C -1.388 173.148 174.700 -0.273 0.000 1.405 434 T CA -0.725 61.288 62.100 -0.146 0.000 1.016 434 T CB 1.593 70.389 68.868 -0.121 0.000 1.352 434 T HN 0.779 nan 8.240 nan 0.000 0.498 435 K N 1.775 121.719 120.400 -0.759 0.000 2.448 435 K HA 0.212 4.481 4.320 -0.086 0.000 0.278 435 K C -0.196 176.347 176.600 -0.095 0.000 1.009 435 K CA 0.144 56.203 56.287 -0.379 0.000 0.995 435 K CB 0.206 32.377 32.500 -0.549 0.000 0.917 435 K HN 0.609 nan 8.250 nan 0.000 0.481 436 T N 3.116 117.696 114.554 0.044 0.000 2.853 436 T HA 0.002 4.301 4.350 -0.086 0.000 0.298 436 T C 0.269 174.991 174.700 0.037 0.000 0.978 436 T CA -0.221 61.913 62.100 0.057 0.000 1.152 436 T CB 0.540 69.464 68.868 0.095 0.000 0.914 436 T HN 0.730 nan 8.240 nan 0.000 0.539 437 S N 2.762 118.480 115.700 0.030 0.000 2.652 437 S HA 0.837 5.255 4.470 -0.086 0.000 0.267 437 S C 0.758 175.392 174.600 0.056 0.000 1.201 437 S CA -0.112 58.105 58.200 0.027 0.000 0.996 437 S CB 0.715 63.923 63.200 0.013 0.000 1.054 437 S HN 1.434 nan 8.310 nan 0.000 0.561 438 G N 0.005 108.834 108.800 0.049 0.000 2.582 438 G HA2 0.051 3.959 3.960 -0.086 0.000 0.222 438 G HA3 0.051 3.959 3.960 -0.086 0.000 0.222 438 G C -3.182 171.761 174.900 0.071 0.000 1.311 438 G CA -0.639 44.498 45.100 0.061 0.000 0.915 438 G HN 0.836 nan 8.290 nan 0.000 0.528 439 P HA 0.652 nan 4.420 nan 0.000 0.272 439 P C -0.109 177.260 177.300 0.114 0.000 1.223 439 P CA -0.138 63.008 63.100 0.078 0.000 0.784 439 P CB 0.569 32.307 31.700 0.063 0.000 0.923 440 R N 0.782 121.347 120.500 0.109 0.000 2.711 440 R HA 0.877 5.165 4.340 -0.086 0.000 0.284 440 R C -0.993 175.385 176.300 0.129 0.000 0.968 440 R CA -0.699 55.492 56.100 0.152 0.000 0.924 440 R CB 1.642 32.021 30.300 0.132 0.000 1.162 440 R HN 0.571 nan 8.270 nan 0.000 0.465 441 A N 0.935 123.850 122.820 0.159 0.000 2.547 441 A HA 0.762 5.030 4.320 -0.086 0.000 0.297 441 A C -1.238 176.376 177.584 0.051 0.000 1.056 441 A CA -0.522 51.569 52.037 0.090 0.000 0.688 441 A CB 1.541 20.580 19.000 0.064 0.000 1.282 441 A HN 0.751 nan 8.150 nan 0.000 0.400 442 A N 2.979 125.807 122.820 0.012 0.000 2.371 442 A HA 0.761 5.029 4.320 -0.086 0.000 0.257 442 A C -2.378 175.168 177.584 -0.064 0.000 1.089 442 A CA -1.347 50.658 52.037 -0.053 0.000 0.794 442 A CB -0.280 18.703 19.000 -0.029 0.000 1.029 442 A HN 0.563 nan 8.150 nan 0.000 0.488 443 P HA 0.278 nan 4.420 nan 0.000 0.278 443 P C -0.838 176.423 177.300 -0.065 0.000 1.238 443 P CA -0.115 62.967 63.100 -0.029 0.000 0.794 443 P CB 0.824 32.402 31.700 -0.203 0.000 0.955 444 E N 0.653 120.833 120.200 -0.034 0.000 2.231 444 E HA 0.465 4.763 4.350 -0.086 0.000 0.277 444 E C -0.690 175.705 176.600 -0.341 0.000 0.999 444 E CA -1.010 55.264 56.400 -0.211 0.000 0.827 444 E CB 1.464 31.091 29.700 -0.122 0.000 1.101 444 E HN 0.134 nan 8.360 nan 0.000 0.393 445 V N 3.311 122.876 119.914 -0.582 0.000 2.604 445 V HA 0.384 4.452 4.120 -0.086 0.000 0.305 445 V C -1.364 174.299 176.094 -0.718 0.000 1.043 445 V CA -0.817 61.199 62.300 -0.473 0.000 0.888 445 V CB 0.801 32.439 31.823 -0.309 0.000 0.995 445 V HN 0.583 nan 8.190 nan 0.000 0.429 446 Y N 2.328 122.570 120.300 -0.096 0.000 2.354 446 Y HA 0.769 5.268 4.550 -0.084 0.000 0.330 446 Y C 0.179 175.895 175.900 -0.306 0.000 1.011 446 Y CA -0.607 57.361 58.100 -0.221 0.000 1.099 446 Y CB 2.086 40.501 38.460 -0.075 0.000 1.179 446 Y HN 0.730 nan 8.280 nan 0.000 0.442 447 A N 3.565 126.188 122.820 -0.329 0.000 2.337 447 A HA 0.939 5.208 4.320 -0.086 0.000 0.329 447 A C -1.586 175.770 177.584 -0.380 0.000 1.146 447 A CA -0.549 51.398 52.037 -0.150 0.000 0.800 447 A CB 0.717 19.719 19.000 0.004 0.000 1.220 447 A HN 0.573 nan 8.150 nan 0.000 0.472 448 F N 0.023 120.108 119.950 0.225 0.000 2.613 448 F HA 0.695 5.171 4.527 -0.085 0.000 0.310 448 F C 0.350 176.222 175.800 0.120 0.000 1.085 448 F CA -0.355 57.736 58.000 0.151 0.000 0.945 448 F CB 2.415 41.494 39.000 0.133 0.000 1.298 448 F HN 0.755 nan 8.300 nan 0.000 0.455 449 A N 0.752 123.729 122.820 0.262 0.000 2.342 449 A HA 0.719 4.988 4.320 -0.086 0.000 0.323 449 A C -0.230 177.409 177.584 0.091 0.000 1.125 449 A CA -0.624 51.484 52.037 0.119 0.000 0.785 449 A CB 0.805 19.829 19.000 0.040 0.000 1.221 449 A HN 0.796 nan 8.150 nan 0.000 0.463 450 T N 0.930 115.513 114.554 0.049 0.000 2.813 450 T HA 0.551 4.849 4.350 -0.086 0.000 0.297 450 T C -2.116 172.604 174.700 0.034 0.000 1.036 450 T CA -1.058 61.059 62.100 0.029 0.000 1.044 450 T CB 0.401 69.286 68.868 0.029 0.000 0.993 450 T HN 0.504 nan 8.240 nan 0.000 0.535 451 P HA 0.271 nan 4.420 nan 0.000 0.278 451 P C -0.472 176.918 177.300 0.150 0.000 1.258 451 P CA -0.617 62.515 63.100 0.053 0.000 0.811 451 P CB 0.677 32.392 31.700 0.024 0.000 1.063 452 E N 1.477 121.742 120.200 0.109 0.000 2.338 452 E HA 0.216 4.514 4.350 -0.086 0.000 0.272 452 E C -0.753 176.017 176.600 0.284 0.000 1.029 452 E CA -0.439 56.046 56.400 0.143 0.000 0.872 452 E CB 0.424 30.143 29.700 0.031 0.000 1.015 452 E HN 0.421 nan 8.360 nan 0.000 0.417 453 W N 3.429 124.721 121.300 -0.012 0.000 2.988 453 W HA 0.323 4.931 4.660 -0.087 0.000 0.355 453 W C -2.736 173.786 176.519 0.006 0.000 1.233 453 W CA -1.740 55.602 57.345 -0.004 0.000 1.176 453 W CB -0.539 28.916 29.460 -0.009 0.000 1.477 453 W HN 0.266 nan 8.180 nan 0.000 0.582 454 P HA -0.053 nan 4.420 nan 0.000 0.218 454 P C 1.736 178.599 177.300 -0.728 0.000 1.148 454 P CA 3.219 66.133 63.100 -0.309 0.000 0.822 454 P CB -0.198 31.446 31.700 -0.093 0.000 0.784 455 G N -1.130 106.617 108.800 -1.755 0.000 2.920 455 G HA2 -0.018 3.890 3.960 -0.086 0.000 0.208 455 G HA3 -0.018 3.890 3.960 -0.086 0.000 0.208 455 G C 0.352 174.615 174.900 -1.062 0.000 1.159 455 G CA 0.498 44.604 45.100 -1.657 0.000 0.784 455 G HN 0.415 nan 8.290 nan 0.000 0.535 456 S N -0.999 114.102 115.700 -0.999 0.000 2.486 456 S HA 0.399 4.817 4.470 -0.086 0.000 0.144 456 S C 0.736 175.228 174.600 -0.180 0.000 1.542 456 S CA -0.816 57.156 58.200 -0.380 0.000 1.262 456 S CB 0.689 63.814 63.200 -0.124 0.000 1.462 456 S HN 0.238 nan 8.310 nan 0.000 0.381 457 R N 0.768 121.188 120.500 -0.134 0.000 2.112 457 R HA 0.156 4.445 4.340 -0.086 0.000 0.216 457 R C 0.128 176.519 176.300 0.151 0.000 1.080 457 R CA 0.988 57.084 56.100 -0.006 0.000 0.996 457 R CB -0.046 30.231 30.300 -0.038 0.000 0.902 457 R HN 0.413 nan 8.270 nan 0.000 0.449 458 D N -0.220 120.243 120.400 0.106 0.000 2.395 458 D HA 0.158 4.746 4.640 -0.086 0.000 0.213 458 D C -0.485 175.888 176.300 0.121 0.000 1.110 458 D CA 0.401 54.467 54.000 0.109 0.000 0.835 458 D CB 0.622 41.408 40.800 -0.022 0.000 0.965 458 D HN -0.072 nan 8.370 nan 0.000 0.505 459 K N 0.208 120.734 120.400 0.210 0.000 2.477 459 K HA 0.561 4.830 4.320 -0.086 0.000 0.255 459 K C -0.640 176.096 176.600 0.226 0.000 0.952 459 K CA -0.937 55.476 56.287 0.209 0.000 0.826 459 K CB 2.635 35.170 32.500 0.059 0.000 1.331 459 K HN -0.265 nan 8.250 nan 0.000 0.437 460 R N 0.611 121.216 120.500 0.174 0.000 2.725 460 R HA 0.406 4.694 4.340 -0.086 0.000 0.277 460 R C -1.032 175.237 176.300 -0.053 0.000 0.987 460 R CA -0.806 55.303 56.100 0.014 0.000 0.901 460 R CB 2.213 32.424 30.300 -0.148 0.000 1.207 460 R HN 0.594 nan 8.270 nan 0.000 0.463 461 T N 3.317 117.851 114.554 -0.034 0.000 2.749 461 T HA 0.500 4.799 4.350 -0.086 0.000 0.287 461 T C 0.360 175.014 174.700 -0.077 0.000 0.970 461 T CA -0.505 61.559 62.100 -0.059 0.000 0.980 461 T CB 0.691 69.561 68.868 0.003 0.000 0.924 461 T HN 0.178 nan 8.240 nan 0.000 0.456 462 L N 2.374 123.499 121.223 -0.164 0.000 2.344 462 L HA 0.885 5.173 4.340 -0.086 0.000 0.272 462 L C 0.207 177.105 176.870 0.046 0.000 1.035 462 L CA -1.101 53.679 54.840 -0.100 0.000 0.807 462 L CB 1.419 43.275 42.059 -0.338 0.000 1.237 462 L HN 0.672 nan 8.230 nan 0.000 0.442 463 A N 1.155 124.155 122.820 0.300 0.000 2.498 463 A HA 0.702 4.970 4.320 -0.086 0.000 0.298 463 A C -1.528 176.437 177.584 0.635 0.000 1.075 463 A CA -0.471 51.838 52.037 0.454 0.000 0.714 463 A CB 1.946 21.164 19.000 0.363 0.000 1.299 463 A HN 0.747 nan 8.150 nan 0.000 0.407 464 c N 2.117 121.090 118.600 0.621 0.000 2.535 464 c HA 0.751 5.270 4.570 -0.086 0.000 0.319 464 c C -1.540 172.778 174.090 0.379 0.000 1.171 464 c CA -0.549 56.021 56.329 0.401 0.000 1.394 464 c CB 0.629 43.181 42.510 0.070 0.000 1.990 464 c HN 1.094 nan 8.230 nan 0.000 0.466 465 L N 7.128 128.550 121.223 0.331 0.000 2.305 465 L HA 0.809 5.097 4.340 -0.086 0.000 0.284 465 L C -0.998 175.967 176.870 0.158 0.000 1.013 465 L CA 0.006 54.934 54.840 0.147 0.000 0.819 465 L CB 1.041 43.206 42.059 0.176 0.000 1.227 465 L HN 0.617 nan 8.230 nan 0.000 0.417 466 I N 5.448 126.080 120.570 0.102 0.000 2.406 466 I HA 0.596 4.714 4.170 -0.086 0.000 0.290 466 I C -0.298 176.034 176.117 0.359 0.000 0.999 466 I CA -0.027 61.360 61.300 0.145 0.000 1.124 466 I CB 1.701 39.720 38.000 0.032 0.000 1.289 466 I HN 0.771 nan 8.210 nan 0.000 0.441 467 Q N 3.866 123.881 119.800 0.359 0.000 2.590 467 Q HA 0.574 4.863 4.340 -0.086 0.000 0.295 467 Q C -0.545 175.594 176.000 0.232 0.000 0.973 467 Q CA -0.947 55.046 55.803 0.317 0.000 0.768 467 Q CB 1.528 30.382 28.738 0.193 0.000 1.479 467 Q HN 0.405 nan 8.270 nan 0.000 0.419 468 N N -1.195 117.519 118.700 0.023 0.000 2.850 468 N HA -0.153 4.535 4.740 -0.086 0.000 0.249 468 N C -1.031 174.477 175.510 -0.003 0.000 1.060 468 N CA 1.417 54.456 53.050 -0.018 0.000 0.825 468 N CB -1.762 36.748 38.487 0.039 0.000 1.132 468 N HN 0.638 nan 8.380 nan 0.000 0.564 469 F N -0.386 119.570 119.950 0.010 0.000 2.370 469 F HA 0.785 5.263 4.527 -0.082 0.000 0.324 469 F C 0.534 176.420 175.800 0.143 0.000 1.116 469 F CA -0.827 57.111 58.000 -0.102 0.000 1.123 469 F CB 0.845 39.600 39.000 -0.408 0.000 1.238 469 F HN -0.122 nan 8.300 nan 0.000 0.536 470 M N 2.345 122.157 119.600 0.353 0.000 2.365 470 M HA 0.351 4.779 4.480 -0.086 0.000 0.287 470 M C -2.691 173.925 176.300 0.527 0.000 1.154 470 M CA -1.701 53.874 55.300 0.459 0.000 0.941 470 M CB 3.043 35.808 32.600 0.275 0.000 1.704 470 M HN 0.384 nan 8.290 nan 0.000 0.479 471 P HA 0.120 nan 4.420 nan 0.000 0.297 471 P C -0.091 177.435 177.300 0.376 0.000 1.303 471 P CA -0.143 63.172 63.100 0.359 0.000 0.753 471 P CB 0.158 31.974 31.700 0.194 0.000 1.281 472 E N -0.844 119.303 120.200 -0.089 0.000 2.347 472 E HA -0.099 4.199 4.350 -0.086 0.000 0.196 472 E C -0.616 176.037 176.600 0.088 0.000 1.008 472 E CA 0.436 56.619 56.400 -0.362 0.000 0.852 472 E CB -0.881 28.083 29.700 -1.226 0.000 0.783 472 E HN 0.306 nan 8.360 nan 0.000 0.505 473 D N 1.500 121.943 120.400 0.071 0.000 2.451 473 D HA 0.236 4.824 4.640 -0.086 0.000 0.254 473 D C -0.547 175.779 176.300 0.044 0.000 1.204 473 D CA 0.674 54.700 54.000 0.042 0.000 0.896 473 D CB 0.732 41.549 40.800 0.028 0.000 1.136 473 D HN 0.246 nan 8.370 nan 0.000 0.499 474 I N 0.942 121.520 120.570 0.012 0.000 2.841 474 I HA 0.273 4.391 4.170 -0.086 0.000 0.298 474 I C -1.205 174.893 176.117 -0.031 0.000 1.304 474 I CA -0.472 60.795 61.300 -0.055 0.000 1.019 474 I CB 1.761 39.564 38.000 -0.328 0.000 1.282 474 I HN 0.179 nan 8.210 nan 0.000 0.432 475 S N 4.787 120.480 115.700 -0.011 0.000 2.478 475 S HA 0.662 5.080 4.470 -0.086 0.000 0.312 475 S C -0.983 173.595 174.600 -0.037 0.000 1.094 475 S CA -0.556 57.650 58.200 0.011 0.000 1.081 475 S CB 1.842 65.103 63.200 0.102 0.000 1.007 475 S HN 0.321 nan 8.310 nan 0.000 0.475 476 V N 3.845 123.727 119.914 -0.053 0.000 2.495 476 V HA 0.526 4.594 4.120 -0.086 0.000 0.298 476 V C -0.499 175.511 176.094 -0.141 0.000 1.031 476 V CA -0.580 61.644 62.300 -0.127 0.000 0.871 476 V CB 1.674 33.424 31.823 -0.122 0.000 0.988 476 V HN 0.855 nan 8.190 nan 0.000 0.432 477 Q N 2.511 122.177 119.800 -0.223 0.000 2.456 477 Q HA 0.566 4.855 4.340 -0.086 0.000 0.283 477 Q C -1.776 174.055 176.000 -0.282 0.000 1.084 477 Q CA -0.468 55.238 55.803 -0.163 0.000 0.801 477 Q CB 2.867 31.562 28.738 -0.072 0.000 1.434 477 Q HN 0.688 nan 8.270 nan 0.000 0.419 478 W N 1.720 122.954 121.300 -0.111 0.000 2.573 478 W HA 0.634 5.243 4.660 -0.086 0.000 0.326 478 W C -1.034 175.531 176.519 0.077 0.000 1.049 478 W CA -0.401 56.939 57.345 -0.009 0.000 1.220 478 W CB 0.996 30.463 29.460 0.012 0.000 1.373 478 W HN 0.318 nan 8.180 nan 0.000 0.507 479 L N 3.747 125.166 121.223 0.327 0.000 2.346 479 L HA 0.542 4.830 4.340 -0.086 0.000 0.274 479 L C -0.363 176.687 176.870 0.300 0.000 1.007 479 L CA -1.060 53.923 54.840 0.239 0.000 0.818 479 L CB 1.954 44.087 42.059 0.124 0.000 1.284 479 L HN 0.445 nan 8.230 nan 0.000 0.424 480 H N 3.810 122.942 119.070 0.103 0.000 3.017 480 H HA 0.117 4.621 4.556 -0.087 0.000 0.340 480 H C -0.481 174.825 175.328 -0.035 0.000 1.014 480 H CA -0.440 55.600 56.048 -0.012 0.000 1.341 480 H CB 1.532 31.308 29.762 0.023 0.000 1.739 480 H HN 0.788 nan 8.280 nan 0.000 0.506 481 N N 3.993 122.372 118.700 -0.536 0.000 2.740 481 N HA -0.205 4.483 4.740 -0.086 0.000 0.248 481 N C -0.295 175.092 175.510 -0.205 0.000 1.062 481 N CA 1.616 54.384 53.050 -0.471 0.000 0.704 481 N CB -0.699 37.347 38.487 -0.734 0.000 0.968 481 N HN 0.893 nan 8.380 nan 0.000 0.547 482 E N -4.148 115.986 120.200 -0.111 0.000 3.801 482 E HA -0.197 4.101 4.350 -0.086 0.000 0.319 482 E C -0.516 176.079 176.600 -0.009 0.000 0.784 482 E CA 1.210 57.584 56.400 -0.044 0.000 1.183 482 E CB -1.978 27.695 29.700 -0.046 0.000 1.601 482 E HN 0.369 nan 8.360 nan 0.000 0.441 483 V N 1.310 121.226 119.914 0.005 0.000 2.513 483 V HA 0.269 4.338 4.120 -0.086 0.000 0.299 483 V C 0.670 176.820 176.094 0.094 0.000 1.035 483 V CA -0.578 61.752 62.300 0.051 0.000 0.889 483 V CB 1.898 33.760 31.823 0.065 0.000 0.988 483 V HN 0.131 nan 8.190 nan 0.000 0.440 484 Q N 4.230 124.084 119.800 0.089 0.000 2.337 484 Q HA 0.416 4.705 4.340 -0.086 0.000 0.255 484 Q C -0.787 175.283 176.000 0.116 0.000 0.997 484 Q CA -0.421 55.443 55.803 0.101 0.000 0.925 484 Q CB 0.685 29.462 28.738 0.065 0.000 1.212 484 Q HN 0.676 nan 8.270 nan 0.000 0.436 485 L N 5.809 127.139 121.223 0.178 0.000 2.461 485 L HA 0.211 4.499 4.340 -0.086 0.000 0.272 485 L C -1.850 175.109 176.870 0.149 0.000 1.197 485 L CA -1.835 53.115 54.840 0.184 0.000 0.836 485 L CB -0.026 42.185 42.059 0.254 0.000 1.105 485 L HN 0.574 nan 8.230 nan 0.000 0.477 486 P HA -0.011 nan 4.420 nan 0.000 0.266 486 P C -0.124 177.194 177.300 0.030 0.000 1.195 486 P CA -0.144 62.981 63.100 0.042 0.000 0.768 486 P CB 0.442 32.151 31.700 0.015 0.000 0.838 487 D N 2.399 122.780 120.400 -0.032 0.000 2.190 487 D HA -0.196 4.392 4.640 -0.086 0.000 0.200 487 D C 1.834 177.906 176.300 -0.381 0.000 0.992 487 D CA 1.815 55.703 54.000 -0.187 0.000 0.854 487 D CB -0.626 40.098 40.800 -0.127 0.000 0.936 487 D HN 0.407 nan 8.370 nan 0.000 0.462 488 A N 1.034 123.745 122.820 -0.182 0.000 2.019 488 A HA -0.178 4.090 4.320 -0.086 0.000 0.219 488 A C 2.099 179.599 177.584 -0.140 0.000 1.164 488 A CA 0.962 52.909 52.037 -0.150 0.000 0.644 488 A CB -0.252 18.700 19.000 -0.081 0.000 0.805 488 A HN 0.015 nan 8.150 nan 0.000 0.449 489 R N 0.001 120.440 120.500 -0.102 0.000 2.148 489 R HA -0.059 4.229 4.340 -0.086 0.000 0.227 489 R C 0.332 176.622 176.300 -0.018 0.000 1.103 489 R CA 1.368 57.450 56.100 -0.031 0.000 0.983 489 R CB -0.672 29.657 30.300 0.047 0.000 0.874 489 R HN 0.952 nan 8.270 nan 0.000 0.451 490 H N -3.485 115.592 119.070 0.011 0.000 2.710 490 H HA 0.519 5.022 4.556 -0.088 0.000 0.361 490 H C -1.014 174.356 175.328 0.071 0.000 1.175 490 H CA -0.911 55.152 56.048 0.025 0.000 1.206 490 H CB 1.461 31.296 29.762 0.121 0.000 1.750 490 H HN -0.239 nan 8.280 nan 0.000 0.553 491 S N 1.245 117.072 115.700 0.212 0.000 2.498 491 S HA 0.435 4.853 4.470 -0.086 0.000 0.324 491 S C -1.076 173.694 174.600 0.283 0.000 1.071 491 S CA -0.513 57.787 58.200 0.167 0.000 1.113 491 S CB -0.037 63.225 63.200 0.104 0.000 0.976 491 S HN 0.722 nan 8.310 nan 0.000 0.462 492 T N 3.759 118.485 114.554 0.286 0.000 2.848 492 T HA 0.479 4.778 4.350 -0.086 0.000 0.285 492 T C 0.101 174.929 174.700 0.212 0.000 0.995 492 T CA -0.696 61.590 62.100 0.310 0.000 0.970 492 T CB 1.531 70.629 68.868 0.383 0.000 0.976 492 T HN 0.728 nan 8.240 nan 0.000 0.441 493 T N 1.934 116.621 114.554 0.223 0.000 2.868 493 T HA 0.351 4.650 4.350 -0.086 0.000 0.292 493 T C 0.110 174.880 174.700 0.115 0.000 1.028 493 T CA -1.007 61.194 62.100 0.167 0.000 1.059 493 T CB 0.556 69.549 68.868 0.208 0.000 0.991 493 T HN 0.300 nan 8.240 nan 0.000 0.531 494 Q N 1.539 121.381 119.800 0.071 0.000 2.340 494 Q HA 0.295 4.584 4.340 -0.086 0.000 0.249 494 Q C -2.306 173.698 176.000 0.008 0.000 0.957 494 Q CA -2.101 53.726 55.803 0.040 0.000 0.882 494 Q CB 0.107 28.858 28.738 0.023 0.000 1.235 494 Q HN 0.531 nan 8.270 nan 0.000 0.439 495 P HA 0.008 nan 4.420 nan 0.000 0.262 495 P C -0.414 176.850 177.300 -0.060 0.000 1.182 495 P CA 0.642 63.739 63.100 -0.006 0.000 0.761 495 P CB 0.549 32.231 31.700 -0.030 0.000 0.795 496 R N 2.446 122.802 120.500 -0.241 0.000 2.750 496 R HA 0.332 4.620 4.340 -0.086 0.000 0.281 496 R C -0.034 176.206 176.300 -0.102 0.000 0.972 496 R CA -1.056 54.923 56.100 -0.201 0.000 0.912 496 R CB 1.931 31.956 30.300 -0.457 0.000 1.187 496 R HN 0.410 nan 8.270 nan 0.000 0.464 497 K N 1.342 121.745 120.400 0.006 0.000 2.436 497 K HA 0.011 4.280 4.320 -0.086 0.000 0.275 497 K C 0.719 177.336 176.600 0.029 0.000 0.999 497 K CA 0.250 56.394 56.287 -0.238 0.000 0.980 497 K CB 0.505 32.857 32.500 -0.246 0.000 0.919 497 K HN 0.617 nan 8.250 nan 0.000 0.484 498 T N -0.395 114.156 114.554 -0.005 0.000 2.689 498 T HA 0.089 4.388 4.350 -0.086 0.000 0.308 498 T C 0.973 175.681 174.700 0.013 0.000 1.021 498 T CA -0.541 61.623 62.100 0.106 0.000 0.973 498 T CB 0.507 69.374 68.868 -0.001 0.000 1.113 498 T HN 0.341 nan 8.240 nan 0.000 0.522 499 K N 0.284 120.682 120.400 -0.004 0.000 2.525 499 K HA 0.201 4.469 4.320 -0.086 0.000 0.192 499 K C 1.203 177.779 176.600 -0.039 0.000 1.029 499 K CA 0.546 56.823 56.287 -0.017 0.000 1.029 499 K CB -0.415 32.073 32.500 -0.021 0.000 0.814 499 K HN 0.790 nan 8.250 nan 0.000 0.503 500 G N 0.081 108.845 108.800 -0.060 0.000 3.341 500 G HA2 0.086 3.995 3.960 -0.086 0.000 0.186 500 G HA3 0.086 3.995 3.960 -0.086 0.000 0.186 500 G C -0.992 173.844 174.900 -0.107 0.000 1.430 500 G CA -0.285 44.775 45.100 -0.068 0.000 0.961 500 G HN 0.162 nan 8.290 nan 0.000 0.767 501 S N 0.058 115.697 115.700 -0.102 0.000 2.442 501 S HA 0.712 5.130 4.470 -0.086 0.000 0.297 501 S C 0.281 174.777 174.600 -0.173 0.000 1.131 501 S CA 0.222 58.345 58.200 -0.129 0.000 1.092 501 S CB 1.004 64.161 63.200 -0.072 0.000 0.998 501 S HN 2.339 nan 8.310 nan 0.000 0.478 502 G N 1.554 110.172 108.800 -0.303 0.000 2.525 502 G HA2 0.113 4.021 3.960 -0.086 0.000 0.685 502 G HA3 0.113 4.021 3.960 -0.086 0.000 0.685 502 G C -1.138 173.378 174.900 -0.641 0.000 1.290 502 G CA -1.039 43.850 45.100 -0.351 0.000 0.915 502 G HN 0.641 nan 8.290 nan 0.000 0.548 503 F N -0.400 119.220 119.950 -0.551 0.000 2.594 503 F HA 0.893 5.370 4.527 -0.083 0.000 0.335 503 F C 0.509 175.895 175.800 -0.690 0.000 1.058 503 F CA -0.406 57.213 58.000 -0.634 0.000 0.981 503 F CB 2.016 40.562 39.000 -0.756 0.000 1.289 503 F HN 0.709 nan 8.300 nan 0.000 0.490 504 F N -0.841 119.002 119.950 -0.177 0.000 2.613 504 F HA 0.913 5.389 4.527 -0.086 0.000 0.314 504 F C -1.957 173.934 175.800 0.152 0.000 1.075 504 F CA -1.348 56.639 58.000 -0.022 0.000 0.945 504 F CB 1.147 40.090 39.000 -0.095 0.000 1.310 504 F HN 0.227 nan 8.300 nan 0.000 0.467 505 V N 2.216 122.309 119.914 0.298 0.000 2.925 505 V HA 0.526 4.594 4.120 -0.086 0.000 0.311 505 V C -1.415 174.785 176.094 0.176 0.000 1.104 505 V CA -0.764 61.658 62.300 0.203 0.000 0.954 505 V CB 2.233 34.193 31.823 0.227 0.000 1.022 505 V HN 0.731 nan 8.190 nan 0.000 0.427 506 F N 1.767 121.913 119.950 0.327 0.000 2.495 506 F HA 0.713 5.189 4.527 -0.086 0.000 0.327 506 F C 0.404 176.361 175.800 0.262 0.000 1.103 506 F CA -0.228 57.954 58.000 0.303 0.000 0.949 506 F CB 2.212 41.386 39.000 0.289 0.000 1.142 506 F HN 0.406 nan 8.300 nan 0.000 0.457 507 S N 3.650 119.651 115.700 0.502 0.000 2.521 507 S HA 0.654 5.073 4.470 -0.086 0.000 0.295 507 S C -1.037 173.862 174.600 0.499 0.000 1.098 507 S CA -0.696 57.791 58.200 0.479 0.000 0.999 507 S CB 1.088 64.565 63.200 0.462 0.000 1.034 507 S HN 0.753 nan 8.310 nan 0.000 0.483 508 R N 3.383 124.100 120.500 0.361 0.000 2.534 508 R HA 0.708 4.997 4.340 -0.086 0.000 0.301 508 R C -1.952 174.368 176.300 0.032 0.000 0.961 508 R CA -0.740 55.474 56.100 0.190 0.000 0.871 508 R CB 1.237 31.612 30.300 0.125 0.000 1.170 508 R HN 0.557 nan 8.270 nan 0.000 0.446 509 L N 3.424 124.509 121.223 -0.231 0.000 2.404 509 L HA 0.398 4.687 4.340 -0.086 0.000 0.272 509 L C -1.142 175.507 176.870 -0.368 0.000 0.980 509 L CA -0.163 54.399 54.840 -0.463 0.000 0.836 509 L CB 1.987 43.296 42.059 -1.249 0.000 1.238 509 L HN 0.657 nan 8.230 nan 0.000 0.408 510 E N 4.571 124.638 120.200 -0.221 0.000 2.229 510 E HA 0.514 4.812 4.350 -0.086 0.000 0.283 510 E C -0.542 175.937 176.600 -0.202 0.000 1.030 510 E CA -0.551 55.747 56.400 -0.170 0.000 0.836 510 E CB 1.921 31.572 29.700 -0.082 0.000 1.068 510 E HN 0.532 nan 8.360 nan 0.000 0.401 511 V N -0.008 119.773 119.914 -0.221 0.000 3.019 511 V HA 0.700 4.768 4.120 -0.086 0.000 0.317 511 V C 0.042 176.120 176.094 -0.027 0.000 1.094 511 V CA -0.798 61.375 62.300 -0.212 0.000 1.000 511 V CB 1.781 33.264 31.823 -0.567 0.000 1.060 511 V HN 0.757 nan 8.190 nan 0.000 0.443 512 T N -0.788 113.741 114.554 -0.041 0.000 2.940 512 T HA 0.473 4.772 4.350 -0.086 0.000 0.288 512 T C 0.845 175.226 174.700 -0.531 0.000 1.033 512 T CA -0.141 61.869 62.100 -0.150 0.000 1.033 512 T CB 1.850 70.627 68.868 -0.153 0.000 1.079 512 T HN 0.963 nan 8.240 nan 0.000 0.496 513 R N 0.759 120.637 120.500 -1.037 0.000 2.103 513 R HA -0.128 4.160 4.340 -0.086 0.000 0.242 513 R C 2.398 178.059 176.300 -1.065 0.000 1.142 513 R CA 1.817 56.772 56.100 -1.909 0.000 0.960 513 R CB -1.057 28.610 30.300 -1.055 0.000 0.858 513 R HN 0.831 nan 8.270 nan 0.000 0.439 514 A N 0.840 123.349 122.820 -0.518 0.000 1.940 514 A HA -0.214 4.054 4.320 -0.086 0.000 0.219 514 A C 1.917 179.407 177.584 -0.157 0.000 1.176 514 A CA 1.799 53.674 52.037 -0.270 0.000 0.631 514 A CB -0.431 18.476 19.000 -0.156 0.000 0.814 514 A HN 0.573 nan 8.150 nan 0.000 0.446 515 E N -1.177 118.954 120.200 -0.115 0.000 2.028 515 E HA -0.201 4.097 4.350 -0.086 0.000 0.191 515 E C 1.850 178.604 176.600 0.255 0.000 0.988 515 E CA 1.507 57.962 56.400 0.092 0.000 0.799 515 E CB -0.334 29.397 29.700 0.053 0.000 0.755 515 E HN 1.023 nan 8.360 nan 0.000 0.447 516 W N 1.708 123.181 121.300 0.289 0.000 2.519 516 W HA 0.016 4.624 4.660 -0.087 0.000 0.266 516 W C 1.274 177.894 176.519 0.169 0.000 1.253 516 W CA 0.555 58.082 57.345 0.304 0.000 1.274 516 W CB -0.286 29.388 29.460 0.356 0.000 1.114 516 W HN -0.064 nan 8.180 nan 0.000 0.596 517 E N 0.524 120.736 120.200 0.020 0.000 2.208 517 E HA -0.229 4.070 4.350 -0.086 0.000 0.193 517 E C 2.136 178.781 176.600 0.074 0.000 0.988 517 E CA 1.228 57.662 56.400 0.056 0.000 0.828 517 E CB -0.274 29.369 29.700 -0.095 0.000 0.763 517 E HN 0.532 nan 8.360 nan 0.000 0.478 518 Q N 1.037 120.882 119.800 0.075 0.000 2.046 518 Q HA -0.127 4.161 4.340 -0.086 0.000 0.200 518 Q C 0.324 176.357 176.000 0.054 0.000 0.975 518 Q CA 1.096 56.938 55.803 0.065 0.000 0.836 518 Q CB 0.350 29.143 28.738 0.093 0.000 0.896 518 Q HN -0.177 nan 8.270 nan 0.000 0.428 519 K N 0.385 120.857 120.400 0.121 0.000 2.606 519 K HA 0.077 4.346 4.320 -0.086 0.000 0.259 519 K C -2.171 174.493 176.600 0.107 0.000 1.001 519 K CA -0.269 56.041 56.287 0.038 0.000 0.881 519 K CB 1.602 33.996 32.500 -0.177 0.000 1.288 519 K HN -0.081 nan 8.250 nan 0.000 0.452 520 D N 3.795 124.273 120.400 0.130 0.000 2.713 520 D HA 0.110 4.698 4.640 -0.086 0.000 0.229 520 D C -1.132 175.217 176.300 0.082 0.000 1.136 520 D CA 0.331 54.450 54.000 0.198 0.000 1.010 520 D CB 0.179 41.116 40.800 0.229 0.000 1.084 520 D HN 0.550 nan 8.370 nan 0.000 0.495 521 E N 2.306 122.423 120.200 -0.139 0.000 2.367 521 E HA 0.184 4.482 4.350 -0.086 0.000 0.292 521 E C -1.613 174.848 176.600 -0.231 0.000 0.900 521 E CA -0.607 55.754 56.400 -0.064 0.000 0.807 521 E CB 0.458 30.138 29.700 -0.034 0.000 1.337 521 E HN 0.016 nan 8.360 nan 0.000 0.394 522 F N 4.548 124.652 119.950 0.257 0.000 2.477 522 F HA 0.525 5.000 4.527 -0.087 0.000 0.335 522 F C -0.007 176.002 175.800 0.349 0.000 1.130 522 F CA -0.654 57.545 58.000 0.331 0.000 0.948 522 F CB 1.385 40.547 39.000 0.269 0.000 1.154 522 F HN 0.321 nan 8.300 nan 0.000 0.439 523 I N 3.210 124.044 120.570 0.439 0.000 2.362 523 I HA 0.272 4.390 4.170 -0.086 0.000 0.289 523 I C -0.636 175.455 176.117 -0.044 0.000 0.994 523 I CA -0.670 60.736 61.300 0.176 0.000 1.158 523 I CB 1.493 39.539 38.000 0.078 0.000 1.315 523 I HN 0.598 nan 8.210 nan 0.000 0.451 524 c N 7.901 126.254 118.600 -0.411 0.000 2.303 524 c HA 0.508 5.027 4.570 -0.086 0.000 0.341 524 c C 0.230 174.030 174.090 -0.483 0.000 1.244 524 c CA -0.348 55.424 56.329 -0.928 0.000 1.765 524 c CB -0.205 41.623 42.510 -1.136 0.000 2.379 524 c HN 0.890 nan 8.230 nan 0.000 0.530 525 R N 4.662 124.915 120.500 -0.413 0.000 2.599 525 R HA 0.713 5.001 4.340 -0.086 0.000 0.295 525 R C -0.890 175.279 176.300 -0.218 0.000 0.963 525 R CA -0.261 55.697 56.100 -0.236 0.000 0.883 525 R CB 1.547 31.773 30.300 -0.124 0.000 1.171 525 R HN 0.848 nan 8.270 nan 0.000 0.450 526 A N 3.779 126.492 122.820 -0.180 0.000 2.318 526 A HA 0.557 4.825 4.320 -0.086 0.000 0.324 526 A C -0.987 176.548 177.584 -0.082 0.000 1.170 526 A CA -0.645 51.295 52.037 -0.161 0.000 0.810 526 A CB 1.646 20.511 19.000 -0.224 0.000 1.198 526 A HN 0.449 nan 8.150 nan 0.000 0.484 527 V N 4.286 124.187 119.914 -0.022 0.000 2.370 527 V HA 0.513 4.581 4.120 -0.086 0.000 0.283 527 V C -0.211 175.930 176.094 0.078 0.000 1.023 527 V CA -0.303 62.029 62.300 0.054 0.000 0.857 527 V CB 1.057 32.978 31.823 0.162 0.000 0.985 527 V HN 0.963 nan 8.190 nan 0.000 0.443 528 H N 3.435 122.456 119.070 -0.082 0.000 3.085 528 H HA 0.206 4.712 4.556 -0.083 0.000 0.356 528 H C 0.727 175.932 175.328 -0.206 0.000 1.178 528 H CA -0.099 55.898 56.048 -0.086 0.000 1.214 528 H CB 2.418 32.087 29.762 -0.155 0.000 1.881 528 H HN 0.848 nan 8.280 nan 0.000 0.538 529 E N 2.498 122.426 120.200 -0.453 0.000 2.209 529 E HA -0.090 4.208 4.350 -0.086 0.000 0.196 529 E C 0.972 177.458 176.600 -0.191 0.000 0.993 529 E CA 1.384 57.504 56.400 -0.467 0.000 0.819 529 E CB 0.139 29.788 29.700 -0.084 0.000 0.745 529 E HN 0.423 nan 8.360 nan 0.000 0.477 530 A N 0.876 123.819 122.820 0.205 0.000 2.308 530 A HA 0.512 4.780 4.320 -0.086 0.000 0.217 530 A C 1.182 178.808 177.584 0.070 0.000 1.216 530 A CA 0.209 52.352 52.037 0.177 0.000 0.864 530 A CB 0.065 19.234 19.000 0.282 0.000 0.902 530 A HN 0.351 nan 8.150 nan 0.000 0.499 531 A N 0.988 123.830 122.820 0.037 0.000 2.440 531 A HA 0.546 4.814 4.320 -0.086 0.000 0.251 531 A C 0.570 178.107 177.584 -0.079 0.000 1.089 531 A CA 0.386 52.397 52.037 -0.043 0.000 0.779 531 A CB -0.042 18.921 19.000 -0.062 0.000 1.022 531 A HN 0.895 nan 8.150 nan 0.000 0.492 532 S N 2.082 117.744 115.700 -0.064 0.000 2.566 532 S HA 0.705 5.123 4.470 -0.086 0.000 0.298 532 S C -2.098 172.468 174.600 -0.057 0.000 1.083 532 S CA -1.006 57.157 58.200 -0.063 0.000 0.978 532 S CB 1.348 64.521 63.200 -0.045 0.000 1.073 532 S HN 0.494 nan 8.310 nan 0.000 0.491 533 P HA 0.276 nan 4.420 nan 0.000 0.230 533 P C 0.282 177.542 177.300 -0.066 0.000 1.168 533 P CA 0.239 63.309 63.100 -0.050 0.000 0.793 533 P CB 0.195 31.872 31.700 -0.038 0.000 0.851 534 S N -0.508 115.146 115.700 -0.077 0.000 2.751 534 S HA 0.166 4.585 4.470 -0.086 0.000 0.247 534 S C -0.258 174.265 174.600 -0.127 0.000 1.103 534 S CA -0.318 57.832 58.200 -0.084 0.000 1.090 534 S CB 0.189 63.359 63.200 -0.050 0.000 0.928 534 S HN -0.048 nan 8.310 nan 0.000 0.502 535 Q N 0.266 119.951 119.800 -0.191 0.000 2.489 535 Q HA -0.137 4.151 4.340 -0.086 0.000 0.259 535 Q C -0.199 175.715 176.000 -0.145 0.000 0.934 535 Q CA 1.192 56.821 55.803 -0.290 0.000 1.131 535 Q CB -2.114 26.234 28.738 -0.650 0.000 1.472 535 Q HN 0.476 nan 8.270 nan 0.000 0.560 536 T N -0.903 113.594 114.554 -0.094 0.000 2.912 536 T HA 0.765 5.064 4.350 -0.086 0.000 0.299 536 T C -1.346 173.307 174.700 -0.079 0.000 1.052 536 T CA -0.230 61.831 62.100 -0.066 0.000 0.996 536 T CB 2.422 71.265 68.868 -0.042 0.000 1.070 536 T HN 0.161 nan 8.240 nan 0.000 0.465 537 V N 4.130 123.986 119.914 -0.096 0.000 2.760 537 V HA 0.840 4.908 4.120 -0.086 0.000 0.309 537 V C -1.808 174.203 176.094 -0.137 0.000 1.077 537 V CA -0.507 61.723 62.300 -0.117 0.000 0.910 537 V CB 1.846 33.586 31.823 -0.138 0.000 1.008 537 V HN 1.021 nan 8.190 nan 0.000 0.424 538 Q N 5.834 125.554 119.800 -0.135 0.000 2.462 538 Q HA 0.745 5.034 4.340 -0.086 0.000 0.285 538 Q C -1.747 174.167 176.000 -0.143 0.000 1.035 538 Q CA -1.254 54.460 55.803 -0.148 0.000 0.799 538 Q CB 2.717 31.389 28.738 -0.110 0.000 1.452 538 Q HN 0.601 nan 8.270 nan 0.000 0.404 539 R N 0.225 120.632 120.500 -0.154 0.000 2.651 539 R HA 0.776 5.064 4.340 -0.086 0.000 0.278 539 R C -1.398 174.864 176.300 -0.064 0.000 1.010 539 R CA -0.451 55.578 56.100 -0.119 0.000 0.896 539 R CB 2.313 32.517 30.300 -0.160 0.000 1.211 539 R HN 0.862 nan 8.270 nan 0.000 0.456 540 A N 1.498 124.312 122.820 -0.009 0.000 2.306 540 A HA 0.746 5.014 4.320 -0.086 0.000 0.330 540 A C -0.801 176.844 177.584 0.101 0.000 1.146 540 A CA -0.653 51.426 52.037 0.071 0.000 0.827 540 A CB 1.626 20.663 19.000 0.062 0.000 1.178 540 A HN 0.385 nan 8.150 nan 0.000 0.490 541 V N 1.107 121.146 119.914 0.208 0.000 2.841 541 V HA 0.723 4.791 4.120 -0.086 0.000 0.310 541 V C -0.340 175.916 176.094 0.269 0.000 1.090 541 V CA -0.243 62.175 62.300 0.197 0.000 0.930 541 V CB 2.489 34.431 31.823 0.197 0.000 1.014 541 V HN 1.033 nan 8.190 nan 0.000 0.425 542 S N 2.900 118.708 115.700 0.179 0.000 2.607 542 S HA 0.570 4.988 4.470 -0.086 0.000 0.303 542 S C 0.362 175.008 174.600 0.077 0.000 1.086 542 S CA 0.021 58.329 58.200 0.180 0.000 0.995 542 S CB 1.804 65.069 63.200 0.108 0.000 1.084 542 S HN 1.242 nan 8.310 nan 0.000 0.507 543 V N -1.001 118.906 119.914 -0.012 0.000 3.556 543 V HA 0.458 4.527 4.120 -0.086 0.000 0.287 543 V C 0.035 175.940 176.094 -0.315 0.000 1.422 543 V CA 0.010 62.175 62.300 -0.225 0.000 1.038 543 V CB -0.548 30.996 31.823 -0.466 0.000 0.850 543 V HN 0.584 nan 8.190 nan 0.000 0.437 544 N N 1.518 120.088 118.700 -0.217 0.000 2.314 544 N HA 0.660 5.348 4.740 -0.086 0.000 0.294 544 N C -3.147 172.339 175.510 -0.040 0.000 1.029 544 N CA -1.576 51.371 53.050 -0.170 0.000 0.845 544 N CB 2.377 40.775 38.487 -0.149 0.000 1.321 544 N HN 0.087 nan 8.380 nan 0.000 0.481 545 P HA 0.329 nan 4.420 nan 0.000 0.270 545 P C -0.452 176.864 177.300 0.027 0.000 1.242 545 P CA -0.194 62.910 63.100 0.007 0.000 0.768 545 P CB 0.850 32.554 31.700 0.007 0.000 0.820 546 G N 0.000 108.819 108.800 0.032 0.000 5.446 546 G HA2 0.000 3.908 3.960 -0.086 0.000 0.244 546 G HA3 0.000 3.908 3.960 -0.086 0.000 0.244 546 G CA 0.000 45.124 45.100 0.040 0.000 0.502 546 G HN 0.000 nan 8.290 nan 0.000 0.925