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 3ghm_1_A DATA FIRST_RESID 299 DATA SEQUENCE AQPGLYYSAN EQcRVAFGPK AVAcXXXXXX XXMcQALScH TDPLDQSScS DATA SEQUENCE RLLVPLLDGT EcGVEKWcSK GRcRSLVELT PIAAVHGRWS SWGPRSPcSR DATA SEQUENCE ScGGGVVTRR RQcNNPRPAF GGRAcVGADL QAEMcNTQAc EKTQLEFMSQ DATA SEQUENCE QcARTDGQPL XXXXXXXSFY HWGAAVPHSQ GDALcRHMcR AIGESFIMKR DATA SEQUENCE GDSFLDGTRc MPSGPREDGT LSLcVLGScR TFGcDGRMDS QQVWDRcQVc DATA SEQUENCE GGDNSTcSPR KGSFTAGRAR EYVTFLTVTP NLTSVYIANH RPLFTHLAVR DATA SEQUENCE IGGRYVVAGK MSISPNTTYP SLLEDGRVEY RVALTEDRLP RLEEIRIWGP DATA SEQUENCE LQEDADIQVY RRYGEEYGNL TRPDITFTYF QPKP 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 299 A HA 0.000 nan 4.320 nan 0.000 0.244 299 A C 0.000 177.637 177.584 0.088 0.000 1.274 299 A CA 0.000 52.084 52.037 0.079 0.000 0.836 299 A CB 0.000 19.138 19.000 0.229 0.000 0.831 300 Q N 0.759 120.660 119.800 0.168 0.000 2.256 300 Q HA 0.160 4.496 4.340 -0.007 0.000 0.281 300 Q C -1.794 174.354 176.000 0.247 0.000 1.162 300 Q CA -1.041 54.857 55.803 0.159 0.000 0.943 300 Q CB 0.274 29.098 28.738 0.143 0.000 1.195 300 Q HN 0.311 nan 8.270 nan 0.000 0.403 301 P HA -0.267 nan 4.420 nan 0.000 0.219 301 P C 1.255 178.799 177.300 0.407 0.000 1.153 301 P CA 1.713 64.999 63.100 0.310 0.000 0.865 301 P CB 0.127 31.917 31.700 0.150 0.000 0.788 302 G N -0.598 108.358 108.800 0.260 0.000 2.450 302 G HA2 -0.233 3.722 3.960 -0.007 0.000 0.220 302 G HA3 -0.233 3.722 3.960 -0.007 0.000 0.220 302 G C 1.363 176.372 174.900 0.181 0.000 1.130 302 G CA 0.538 45.770 45.100 0.219 0.000 0.760 302 G HN 0.273 nan 8.290 nan 0.000 0.557 303 L N -1.234 120.081 121.223 0.153 0.000 2.376 303 L HA 0.078 4.414 4.340 -0.007 0.000 0.219 303 L C 2.034 178.802 176.870 -0.170 0.000 1.133 303 L CA 0.526 55.340 54.840 -0.043 0.000 0.816 303 L CB -0.142 41.807 42.059 -0.183 0.000 0.933 303 L HN 0.211 nan 8.230 nan 0.000 0.449 304 Y N -2.356 117.879 120.300 -0.109 0.000 2.442 304 Y HA 0.166 4.712 4.550 -0.007 0.000 0.250 304 Y C -0.208 175.300 175.900 -0.653 0.000 1.113 304 Y CA -0.672 57.203 58.100 -0.375 0.000 1.273 304 Y CB 0.284 38.474 38.460 -0.450 0.000 1.138 304 Y HN -0.051 nan 8.280 nan 0.000 0.522 305 Y N -0.151 120.243 120.300 0.157 0.000 2.333 305 Y HA 0.383 4.929 4.550 -0.008 0.000 0.324 305 Y C 0.302 176.243 175.900 0.069 0.000 1.033 305 Y CA -1.744 56.413 58.100 0.096 0.000 1.224 305 Y CB 1.060 39.572 38.460 0.088 0.000 1.120 305 Y HN -0.158 nan 8.280 nan 0.000 0.457 306 S N 0.808 116.596 115.700 0.147 0.000 2.617 306 S HA 0.491 4.957 4.470 -0.007 0.000 0.259 306 S C 1.444 176.107 174.600 0.104 0.000 1.301 306 S CA -0.182 58.077 58.200 0.098 0.000 0.984 306 S CB 1.326 64.555 63.200 0.048 0.000 0.954 306 S HN 0.804 nan 8.310 nan 0.000 0.572 307 A N 1.487 124.348 122.820 0.069 0.000 1.933 307 A HA -0.128 4.188 4.320 -0.007 0.000 0.218 307 A C 1.955 179.567 177.584 0.046 0.000 1.175 307 A CA 1.941 54.010 52.037 0.053 0.000 0.628 307 A CB -1.533 17.481 19.000 0.024 0.000 0.814 307 A HN 0.882 nan 8.150 nan 0.000 0.444 308 N N -0.259 118.463 118.700 0.037 0.000 2.120 308 N HA -0.142 4.593 4.740 -0.007 0.000 0.188 308 N C 1.717 177.263 175.510 0.060 0.000 1.024 308 N CA 1.542 54.611 53.050 0.031 0.000 0.852 308 N CB -0.270 38.232 38.487 0.025 0.000 1.003 308 N HN 0.617 nan 8.380 nan 0.000 0.424 309 E N 1.238 121.491 120.200 0.088 0.000 2.051 309 E HA -0.155 4.190 4.350 -0.007 0.000 0.192 309 E C 1.718 178.394 176.600 0.125 0.000 0.991 309 E CA 1.412 57.887 56.400 0.125 0.000 0.799 309 E CB -0.171 29.641 29.700 0.188 0.000 0.748 309 E HN 0.402 nan 8.360 nan 0.000 0.449 310 Q N -0.709 119.162 119.800 0.120 0.000 2.096 310 Q HA -0.180 4.156 4.340 -0.007 0.000 0.204 310 Q C 2.493 178.565 176.000 0.119 0.000 0.982 310 Q CA 1.686 57.548 55.803 0.099 0.000 0.850 310 Q CB -0.342 28.448 28.738 0.088 0.000 0.901 310 Q HN 0.392 nan 8.270 nan 0.000 0.422 311 c N -0.032 118.634 118.600 0.110 0.000 2.446 311 c HA -0.101 4.464 4.570 -0.007 0.000 0.277 311 c C 2.671 176.873 174.090 0.187 0.000 1.275 311 c CA 0.544 56.955 56.329 0.136 0.000 1.727 311 c CB -0.811 41.692 42.510 -0.012 0.000 2.010 311 c HN 0.466 nan 8.230 nan 0.000 0.486 312 R N 0.946 121.519 120.500 0.120 0.000 2.083 312 R HA -0.146 4.190 4.340 -0.007 0.000 0.237 312 R C 2.152 178.531 176.300 0.131 0.000 1.137 312 R CA 2.280 58.450 56.100 0.117 0.000 0.951 312 R CB -0.287 30.067 30.300 0.089 0.000 0.851 312 R HN 0.551 nan 8.270 nan 0.000 0.434 313 V N -1.937 118.044 119.914 0.112 0.000 2.626 313 V HA -0.008 4.108 4.120 -0.007 0.000 0.252 313 V C 2.020 178.159 176.094 0.074 0.000 1.067 313 V CA 1.537 63.884 62.300 0.079 0.000 1.081 313 V CB -0.691 31.160 31.823 0.047 0.000 0.686 313 V HN 0.370 nan 8.190 nan 0.000 0.468 314 A N 0.584 123.481 122.820 0.128 0.000 1.826 314 A HA 0.129 4.444 4.320 -0.007 0.000 0.214 314 A C 1.871 179.466 177.584 0.018 0.000 1.212 314 A CA 1.837 53.922 52.037 0.079 0.000 0.605 314 A CB -0.800 18.317 19.000 0.196 0.000 0.861 314 A HN 0.505 nan 8.150 nan 0.000 0.447 315 F N -0.547 119.412 119.950 0.015 0.000 2.092 315 F HA 0.428 4.951 4.527 -0.006 0.000 0.286 315 F C 1.548 177.359 175.800 0.019 0.000 1.116 315 F CA 0.846 58.856 58.000 0.018 0.000 1.185 315 F CB -0.841 38.173 39.000 0.023 0.000 1.034 315 F HN 0.452 nan 8.300 nan 0.000 0.479 316 G N -2.205 106.746 108.800 0.251 0.000 2.523 316 G HA2 0.380 4.336 3.960 -0.007 0.000 0.291 316 G HA3 0.380 4.336 3.960 -0.007 0.000 0.291 316 G C -2.538 172.425 174.900 0.106 0.000 1.450 316 G CA -0.825 44.358 45.100 0.138 0.000 0.790 316 G HN -0.244 nan 8.290 nan 0.000 0.496 317 P HA -0.084 nan 4.420 nan 0.000 0.216 317 P C 0.916 178.249 177.300 0.055 0.000 1.157 317 P CA 1.216 64.354 63.100 0.063 0.000 0.880 317 P CB 0.194 31.926 31.700 0.052 0.000 0.791 318 K N -0.415 120.016 120.400 0.052 0.000 3.277 318 K HA 0.374 4.690 4.320 -0.007 0.000 0.280 318 K C -0.103 176.519 176.600 0.036 0.000 1.182 318 K CA -0.184 56.127 56.287 0.039 0.000 1.219 318 K CB -0.861 31.659 32.500 0.033 0.000 1.373 318 K HN 0.057 nan 8.250 nan 0.000 0.392 319 A N -0.360 122.483 122.820 0.038 0.000 2.365 319 A HA 0.739 5.055 4.320 -0.007 0.000 0.318 319 A C -1.115 176.470 177.584 0.002 0.000 1.091 319 A CA -0.749 51.295 52.037 0.012 0.000 0.763 319 A CB 1.593 20.606 19.000 0.021 0.000 1.248 319 A HN 0.157 nan 8.150 nan 0.000 0.442 320 V N 1.210 121.115 119.914 -0.014 0.000 3.040 320 V HA 0.839 4.954 4.120 -0.007 0.000 0.312 320 V C 0.581 176.637 176.094 -0.064 0.000 1.115 320 V CA 0.055 62.352 62.300 -0.006 0.000 0.998 320 V CB 1.902 33.749 31.823 0.039 0.000 1.042 320 V HN 1.678 nan 8.190 nan 0.000 0.433 321 A N 3.054 125.830 122.820 -0.073 0.000 2.296 321 A HA 0.719 5.035 4.320 -0.007 0.000 0.276 321 A C 0.111 177.550 177.584 -0.242 0.000 1.356 321 A CA 0.095 52.049 52.037 -0.139 0.000 0.825 321 A CB 0.249 19.201 19.000 -0.080 0.000 1.308 321 A HN 1.050 nan 8.150 nan 0.000 0.515 332 c N 2.269 120.880 118.600 0.018 0.000 2.511 332 c HA 0.063 4.628 4.570 -0.007 0.000 0.277 332 c C 2.458 176.564 174.090 0.028 0.000 1.451 332 c CA 0.352 56.700 56.329 0.031 0.000 1.735 332 c CB -1.020 41.517 42.510 0.043 0.000 1.704 332 c HN 0.580 nan 8.230 nan 0.000 0.571 333 Q N 1.796 121.608 119.800 0.020 0.000 1.856 333 Q HA -0.008 4.328 4.340 -0.007 0.000 0.233 333 Q C 1.125 177.139 176.000 0.023 0.000 0.995 333 Q CA 1.708 57.523 55.803 0.019 0.000 0.877 333 Q CB -0.630 28.116 28.738 0.014 0.000 0.937 333 Q HN 0.661 nan 8.270 nan 0.000 0.423 334 A N 0.283 123.117 122.820 0.023 0.000 2.355 334 A HA 0.476 4.792 4.320 -0.007 0.000 0.324 334 A C -0.856 176.750 177.584 0.038 0.000 1.117 334 A CA -0.634 51.422 52.037 0.032 0.000 0.785 334 A CB 0.931 19.951 19.000 0.033 0.000 1.254 334 A HN 0.272 nan 8.150 nan 0.000 0.453 335 L N 3.033 124.292 121.223 0.060 0.000 2.462 335 L HA 0.313 4.649 4.340 -0.007 0.000 0.283 335 L C 0.683 177.598 176.870 0.076 0.000 1.166 335 L CA 0.372 55.256 54.840 0.074 0.000 0.964 335 L CB -0.600 41.528 42.059 0.115 0.000 1.294 335 L HN 0.640 nan 8.230 nan 0.000 0.449 336 S N 3.604 119.306 115.700 0.004 0.000 2.586 336 S HA 0.766 5.232 4.470 -0.007 0.000 0.274 336 S C 0.091 174.592 174.600 -0.166 0.000 1.281 336 S CA -0.706 57.461 58.200 -0.056 0.000 1.035 336 S CB 1.166 64.322 63.200 -0.074 0.000 0.962 336 S HN 0.699 nan 8.310 nan 0.000 0.512 337 c N 0.622 119.045 118.600 -0.294 0.000 3.275 337 c HA 0.584 5.149 4.570 -0.007 0.000 0.373 337 c C -0.778 173.074 174.090 -0.396 0.000 1.934 337 c CA -0.931 55.146 56.329 -0.420 0.000 1.228 337 c CB 0.442 42.560 42.510 -0.653 0.000 2.317 337 c HN 1.068 nan 8.230 nan 0.000 0.437 338 H N 0.448 119.336 119.070 -0.303 0.000 2.854 338 H HA 0.225 4.777 4.556 -0.006 0.000 0.275 338 H C 1.118 176.320 175.328 -0.210 0.000 1.198 338 H CA 0.339 56.266 56.048 -0.201 0.000 1.489 338 H CB 1.477 31.168 29.762 -0.118 0.000 1.519 338 H HN 0.901 nan 8.280 nan 0.000 0.503 339 T N -0.314 114.186 114.554 -0.090 0.000 2.649 339 T HA -0.264 4.082 4.350 -0.007 0.000 0.268 339 T C 0.811 175.513 174.700 0.003 0.000 1.036 339 T CA 1.607 63.683 62.100 -0.040 0.000 1.157 339 T CB -0.009 68.893 68.868 0.056 0.000 0.861 339 T HN 0.461 nan 8.240 nan 0.000 0.445 340 D N 1.732 122.125 120.400 -0.010 0.000 2.440 340 D HA 0.421 5.057 4.640 -0.007 0.000 0.239 340 D C -2.122 174.142 176.300 -0.061 0.000 1.084 340 D CA -2.732 51.254 54.000 -0.022 0.000 0.843 340 D CB 1.901 42.687 40.800 -0.023 0.000 1.097 340 D HN -0.086 nan 8.370 nan 0.000 0.531 341 P HA -0.157 nan 4.420 nan 0.000 0.218 341 P C 1.179 178.429 177.300 -0.083 0.000 1.146 341 P CA 1.030 64.103 63.100 -0.045 0.000 0.820 341 P CB 0.209 31.903 31.700 -0.011 0.000 0.778 342 L N -1.543 119.637 121.223 -0.072 0.000 2.044 342 L HA -0.032 4.304 4.340 -0.007 0.000 0.205 342 L C 1.166 177.970 176.870 -0.111 0.000 1.075 342 L CA 0.838 55.636 54.840 -0.071 0.000 0.747 342 L CB -0.939 41.093 42.059 -0.045 0.000 0.903 342 L HN -0.045 nan 8.230 nan 0.000 0.435 343 D N 0.586 120.906 120.400 -0.134 0.000 2.339 343 D HA 0.075 4.710 4.640 -0.007 0.000 0.241 343 D C 0.022 176.112 176.300 -0.349 0.000 1.183 343 D CA 0.163 54.063 54.000 -0.166 0.000 0.859 343 D CB 0.998 41.734 40.800 -0.107 0.000 1.067 343 D HN 0.127 nan 8.370 nan 0.000 0.484 344 Q N 1.787 121.370 119.800 -0.361 0.000 2.182 344 Q HA 0.110 4.446 4.340 -0.007 0.000 0.270 344 Q C 0.367 176.236 176.000 -0.218 0.000 0.861 344 Q CA -0.145 55.291 55.803 -0.612 0.000 1.098 344 Q CB 0.586 29.102 28.738 -0.369 0.000 1.188 344 Q HN 0.471 nan 8.270 nan 0.000 0.464 345 S N -1.115 114.510 115.700 -0.125 0.000 2.602 345 S HA 0.201 4.667 4.470 -0.007 0.000 0.240 345 S C 0.185 174.804 174.600 0.031 0.000 0.992 345 S CA -0.341 57.849 58.200 -0.018 0.000 0.971 345 S CB 0.388 63.572 63.200 -0.026 0.000 0.855 345 S HN 0.132 nan 8.310 nan 0.000 0.481 346 S N -0.304 115.442 115.700 0.077 0.000 2.605 346 S HA 0.430 4.896 4.470 -0.007 0.000 0.279 346 S C -0.889 173.831 174.600 0.201 0.000 1.166 346 S CA -0.769 57.493 58.200 0.103 0.000 0.975 346 S CB 0.054 63.286 63.200 0.054 0.000 1.111 346 S HN 0.254 nan 8.310 nan 0.000 0.465 347 c N 3.159 121.825 118.600 0.111 0.000 2.203 347 c HA 0.665 5.231 4.570 -0.007 0.000 0.325 347 c C 1.148 175.232 174.090 -0.011 0.000 1.156 347 c CA -0.426 55.901 56.329 -0.005 0.000 1.597 347 c CB -0.368 42.055 42.510 -0.144 0.000 2.148 347 c HN 0.964 nan 8.230 nan 0.000 0.472 348 S N 4.079 119.769 115.700 -0.015 0.000 2.506 348 S HA 0.134 4.600 4.470 -0.007 0.000 0.291 348 S C 0.759 175.412 174.600 0.089 0.000 1.230 348 S CA -0.228 58.007 58.200 0.058 0.000 1.107 348 S CB -0.030 63.240 63.200 0.115 0.000 0.942 348 S HN 0.834 nan 8.310 nan 0.000 0.502 349 R N 3.303 123.878 120.500 0.126 0.000 2.583 349 R HA 0.744 5.079 4.340 -0.007 0.000 0.268 349 R C -0.985 175.441 176.300 0.210 0.000 1.101 349 R CA -0.934 55.243 56.100 0.129 0.000 1.180 349 R CB 0.377 30.718 30.300 0.069 0.000 1.128 349 R HN 0.441 nan 8.270 nan 0.000 0.568 350 L N 1.335 122.651 121.223 0.154 0.000 2.753 350 L HA 0.263 4.599 4.340 -0.007 0.000 0.259 350 L C -1.371 175.538 176.870 0.064 0.000 0.958 350 L CA -0.300 54.608 54.840 0.113 0.000 0.955 350 L CB 1.802 43.954 42.059 0.154 0.000 1.317 350 L HN 0.697 nan 8.230 nan 0.000 0.436 351 L N 5.542 126.786 121.223 0.035 0.000 2.774 351 L HA 0.367 4.702 4.340 -0.007 0.000 0.279 351 L C -0.152 176.729 176.870 0.018 0.000 1.137 351 L CA 0.347 55.201 54.840 0.023 0.000 1.021 351 L CB -0.007 42.060 42.059 0.013 0.000 1.366 351 L HN 0.539 nan 8.230 nan 0.000 0.471 352 V N 5.412 125.341 119.914 0.024 0.000 2.915 352 V HA 0.319 4.435 4.120 -0.007 0.000 0.273 352 V C -2.538 173.572 176.094 0.027 0.000 1.538 352 V CA -1.236 61.076 62.300 0.020 0.000 0.946 352 V CB 2.791 34.624 31.823 0.017 0.000 1.183 352 V HN 0.333 nan 8.190 nan 0.000 0.446 353 P HA 0.347 nan 4.420 nan 0.000 0.271 353 P C -0.873 176.449 177.300 0.036 0.000 1.218 353 P CA -0.174 62.943 63.100 0.029 0.000 0.780 353 P CB 0.420 32.136 31.700 0.026 0.000 0.901 354 L N 2.864 124.114 121.223 0.045 0.000 2.397 354 L HA 0.138 4.473 4.340 -0.007 0.000 0.271 354 L C 0.599 177.507 176.870 0.065 0.000 1.148 354 L CA 0.159 55.032 54.840 0.056 0.000 0.825 354 L CB -0.471 41.623 42.059 0.059 0.000 1.117 354 L HN 0.271 nan 8.230 nan 0.000 0.456 355 L N 2.269 123.534 121.223 0.070 0.000 2.554 355 L HA -0.089 4.246 4.340 -0.007 0.000 0.293 355 L C 0.084 177.017 176.870 0.105 0.000 1.252 355 L CA 0.090 54.977 54.840 0.079 0.000 0.862 355 L CB -0.076 42.042 42.059 0.098 0.000 1.113 355 L HN 0.549 nan 8.230 nan 0.000 0.510 356 D N 1.973 122.432 120.400 0.099 0.000 2.371 356 D HA 0.336 4.972 4.640 -0.007 0.000 0.256 356 D C 0.909 177.300 176.300 0.151 0.000 1.193 356 D CA 1.215 55.286 54.000 0.117 0.000 0.881 356 D CB 1.282 42.135 40.800 0.088 0.000 1.143 356 D HN 0.744 nan 8.370 nan 0.000 0.473 357 G N 2.035 110.953 108.800 0.196 0.000 2.316 357 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.203 357 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.203 357 G C 0.648 175.711 174.900 0.272 0.000 0.999 357 G CA -0.110 45.110 45.100 0.200 0.000 0.649 357 G HN 0.566 nan 8.290 nan 0.000 0.489 358 T N 1.972 116.658 114.554 0.220 0.000 2.946 358 T HA 0.323 4.669 4.350 -0.007 0.000 0.312 358 T C 0.436 175.256 174.700 0.200 0.000 1.066 358 T CA 0.845 63.055 62.100 0.183 0.000 1.138 358 T CB 1.238 70.184 68.868 0.131 0.000 1.014 358 T HN 0.497 nan 8.240 nan 0.000 0.544 359 E N 1.020 121.294 120.200 0.123 0.000 2.338 359 E HA 0.166 4.511 4.350 -0.007 0.000 0.272 359 E C 0.409 176.990 176.600 -0.032 0.000 1.029 359 E CA -0.613 55.791 56.400 0.006 0.000 0.872 359 E CB 0.267 29.947 29.700 -0.033 0.000 1.015 359 E HN 0.901 nan 8.360 nan 0.000 0.417 360 c N 1.914 120.455 118.600 -0.098 0.000 3.865 360 c HA 0.721 5.286 4.570 -0.007 0.000 0.297 360 c C 0.510 174.531 174.090 -0.115 0.000 1.758 360 c CA 0.040 56.325 56.329 -0.073 0.000 1.778 360 c CB -0.607 41.885 42.510 -0.030 0.000 3.158 360 c HN 0.708 nan 8.230 nan 0.000 0.598 361 G N 0.236 108.924 108.800 -0.185 0.000 2.325 361 G HA2 0.432 4.388 3.960 -0.007 0.000 0.297 361 G HA3 0.432 4.388 3.960 -0.007 0.000 0.297 361 G C -1.301 173.436 174.900 -0.273 0.000 1.448 361 G CA -0.280 44.708 45.100 -0.187 0.000 0.838 361 G HN 0.486 nan 8.290 nan 0.000 0.579 362 V N 2.261 122.048 119.914 -0.212 0.000 2.441 362 V HA 0.196 4.311 4.120 -0.007 0.000 0.279 362 V C 0.931 176.832 176.094 -0.323 0.000 0.990 362 V CA 1.220 63.387 62.300 -0.222 0.000 1.116 362 V CB 0.225 31.967 31.823 -0.136 0.000 0.977 362 V HN 0.912 nan 8.190 nan 0.000 0.470 363 E N 2.262 122.160 120.200 -0.503 0.000 3.070 363 E HA -0.212 4.134 4.350 -0.007 0.000 0.285 363 E C 0.072 175.974 176.600 -1.162 0.000 0.972 363 E CA 0.845 56.778 56.400 -0.778 0.000 0.915 363 E CB -0.984 28.553 29.700 -0.271 0.000 1.466 363 E HN 0.863 nan 8.360 nan 0.000 0.432 364 K N 0.254 120.043 120.400 -1.017 0.000 2.450 364 K HA 0.381 4.696 4.320 -0.007 0.000 0.257 364 K C 0.068 176.308 176.600 -0.601 0.000 0.953 364 K CA -0.442 55.475 56.287 -0.618 0.000 0.844 364 K CB 1.602 33.935 32.500 -0.278 0.000 1.103 364 K HN -0.034 nan 8.250 nan 0.000 0.429 365 W N 1.374 122.726 121.300 0.087 0.000 2.703 365 W HA 0.375 5.031 4.660 -0.007 0.000 0.359 365 W C -0.096 176.468 176.519 0.076 0.000 1.168 365 W CA -0.949 56.452 57.345 0.094 0.000 1.177 365 W CB 1.107 30.678 29.460 0.184 0.000 1.434 365 W HN 0.350 nan 8.180 nan 0.000 0.618 366 c N 1.607 120.398 118.600 0.318 0.000 2.350 366 c HA 0.549 5.115 4.570 -0.007 0.000 0.348 366 c C 0.482 174.681 174.090 0.181 0.000 1.260 366 c CA -0.065 56.377 56.329 0.190 0.000 1.966 366 c CB 0.711 43.302 42.510 0.135 0.000 2.380 366 c HN 0.431 nan 8.230 nan 0.000 0.535 367 S N 2.849 118.624 115.700 0.126 0.000 2.668 367 S HA 0.433 4.898 4.470 -0.007 0.000 0.277 367 S C -0.644 173.991 174.600 0.058 0.000 1.170 367 S CA -0.410 57.844 58.200 0.091 0.000 0.994 367 S CB 0.183 63.431 63.200 0.080 0.000 1.051 367 S HN 0.773 nan 8.310 nan 0.000 0.484 368 K N 2.746 123.174 120.400 0.046 0.000 3.096 368 K HA -0.170 4.146 4.320 -0.007 0.000 0.266 368 K C 0.756 177.376 176.600 0.033 0.000 1.043 368 K CA 1.019 57.325 56.287 0.031 0.000 0.758 368 K CB -2.236 30.277 32.500 0.022 0.000 1.260 368 K HN 1.772 nan 8.250 nan 0.000 0.481 369 G N -0.055 108.769 108.800 0.041 0.000 2.179 369 G HA2 -0.368 3.588 3.960 -0.007 0.000 0.257 369 G HA3 -0.368 3.588 3.960 -0.007 0.000 0.257 369 G C -0.103 174.819 174.900 0.036 0.000 1.010 369 G CA 0.912 46.034 45.100 0.037 0.000 0.736 369 G HN 0.478 nan 8.290 nan 0.000 0.513 370 R N -1.347 119.180 120.500 0.045 0.000 2.621 370 R HA 0.519 4.855 4.340 -0.007 0.000 0.284 370 R C -0.381 175.953 176.300 0.058 0.000 0.998 370 R CA -0.581 55.544 56.100 0.042 0.000 0.895 370 R CB 1.659 31.979 30.300 0.034 0.000 1.195 370 R HN 0.319 nan 8.270 nan 0.000 0.450 371 c N 4.521 123.148 118.600 0.045 0.000 2.252 371 c HA 0.347 4.912 4.570 -0.007 0.000 0.342 371 c C 0.318 174.437 174.090 0.048 0.000 1.110 371 c CA -0.247 56.111 56.329 0.048 0.000 1.581 371 c CB -1.089 41.430 42.510 0.016 0.000 2.087 371 c HN 0.728 nan 8.230 nan 0.000 0.500 372 R N 3.200 123.753 120.500 0.089 0.000 2.843 372 R HA 0.671 5.007 4.340 -0.007 0.000 0.232 372 R C 0.041 176.412 176.300 0.117 0.000 1.305 372 R CA -0.678 55.474 56.100 0.088 0.000 1.096 372 R CB 1.444 31.799 30.300 0.092 0.000 1.455 372 R HN 0.597 nan 8.270 nan 0.000 0.520 373 S N -0.031 115.740 115.700 0.118 0.000 2.759 373 S HA 0.214 4.679 4.470 -0.007 0.000 0.310 373 S C 0.713 175.466 174.600 0.255 0.000 1.123 373 S CA -0.684 57.603 58.200 0.144 0.000 0.959 373 S CB 1.303 64.538 63.200 0.058 0.000 1.172 373 S HN 0.491 nan 8.310 nan 0.000 0.539 374 L N 2.529 123.950 121.223 0.330 0.000 1.994 374 L HA -0.084 4.251 4.340 -0.007 0.000 0.208 374 L C 2.317 179.248 176.870 0.101 0.000 1.071 374 L CA 2.118 57.137 54.840 0.299 0.000 0.745 374 L CB -0.913 41.347 42.059 0.334 0.000 0.892 374 L HN 0.679 nan 8.230 nan 0.000 0.431 375 V N -2.916 117.047 119.914 0.082 0.000 2.546 375 V HA -0.255 3.861 4.120 -0.007 0.000 0.254 375 V C 2.022 178.127 176.094 0.018 0.000 1.076 375 V CA 2.067 64.389 62.300 0.036 0.000 1.087 375 V CB -1.142 30.700 31.823 0.031 0.000 0.674 375 V HN 0.639 nan 8.190 nan 0.000 0.470 376 E N 0.421 120.641 120.200 0.032 0.000 2.250 376 E HA 0.179 4.524 4.350 -0.007 0.000 0.192 376 E C 2.036 178.629 176.600 -0.012 0.000 0.986 376 E CA 0.697 57.107 56.400 0.016 0.000 0.849 376 E CB -0.024 29.697 29.700 0.035 0.000 0.797 376 E HN 0.572 nan 8.360 nan 0.000 0.482 377 L N 1.380 122.584 121.223 -0.032 0.000 2.509 377 L HA 0.067 4.403 4.340 -0.007 0.000 0.222 377 L C 1.170 177.926 176.870 -0.190 0.000 1.123 377 L CA 0.140 54.900 54.840 -0.135 0.000 0.856 377 L CB -0.387 41.523 42.059 -0.249 0.000 0.985 377 L HN 0.088 nan 8.230 nan 0.000 0.456 378 T N -0.985 113.490 114.554 -0.131 0.000 2.907 378 T HA 0.300 4.645 4.350 -0.007 0.000 0.298 378 T C -1.917 172.730 174.700 -0.089 0.000 1.017 378 T CA -1.405 60.622 62.100 -0.121 0.000 1.118 378 T CB 0.539 69.363 68.868 -0.072 0.000 0.948 378 T HN -0.014 nan 8.240 nan 0.000 0.531 379 P HA 0.488 nan 4.420 nan 0.000 0.271 379 P C -1.048 176.154 177.300 -0.163 0.000 1.216 379 P CA -0.492 62.546 63.100 -0.103 0.000 0.776 379 P CB 0.586 32.242 31.700 -0.073 0.000 0.881 380 I N 1.146 121.596 120.570 -0.201 0.000 2.685 380 I HA 0.437 4.603 4.170 -0.007 0.000 0.289 380 I C -1.115 174.868 176.117 -0.222 0.000 1.292 380 I CA -0.960 60.153 61.300 -0.311 0.000 1.050 380 I CB 1.764 39.378 38.000 -0.642 0.000 1.301 380 I HN 0.503 nan 8.210 nan 0.000 0.425 381 A N 6.449 129.181 122.820 -0.147 0.000 2.491 381 A HA 0.708 5.023 4.320 -0.007 0.000 0.261 381 A C 0.509 178.089 177.584 -0.007 0.000 1.101 381 A CA 0.256 52.251 52.037 -0.069 0.000 0.772 381 A CB -0.243 18.729 19.000 -0.047 0.000 1.043 381 A HN 1.353 nan 8.150 nan 0.000 0.501 382 A N 2.586 125.382 122.820 -0.040 0.000 2.488 382 A HA 0.444 4.760 4.320 -0.007 0.000 0.249 382 A C 0.247 177.670 177.584 -0.268 0.000 1.083 382 A CA 0.065 52.062 52.037 -0.066 0.000 0.768 382 A CB 0.091 19.022 19.000 -0.114 0.000 1.017 382 A HN 1.825 nan 8.150 nan 0.000 0.496 383 V N 5.760 125.507 119.914 -0.279 0.000 2.370 383 V HA 0.387 4.502 4.120 -0.007 0.000 0.283 383 V C -0.440 175.417 176.094 -0.396 0.000 1.023 383 V CA -0.752 61.337 62.300 -0.351 0.000 0.857 383 V CB 0.760 32.414 31.823 -0.281 0.000 0.985 383 V HN 0.934 nan 8.190 nan 0.000 0.443 384 H N 4.368 123.364 119.070 -0.123 0.000 2.511 384 H HA 0.421 4.973 4.556 -0.007 0.000 0.346 384 H C 0.691 175.901 175.328 -0.197 0.000 1.128 384 H CA 0.353 56.317 56.048 -0.141 0.000 1.342 384 H CB 1.594 31.296 29.762 -0.100 0.000 1.470 384 H HN 0.878 nan 8.280 nan 0.000 0.546 385 G N 1.493 110.226 108.800 -0.112 0.000 2.594 385 G HA2 0.315 4.271 3.960 -0.007 0.000 0.243 385 G HA3 0.315 4.271 3.960 -0.007 0.000 0.243 385 G C -0.182 174.552 174.900 -0.278 0.000 1.229 385 G CA -0.485 44.461 45.100 -0.256 0.000 0.843 385 G HN 0.531 nan 8.290 nan 0.000 0.578 386 R N -0.205 120.092 120.500 -0.338 0.000 2.584 386 R HA 0.184 4.519 4.340 -0.007 0.000 0.276 386 R C -1.177 174.952 176.300 -0.284 0.000 1.046 386 R CA -0.731 55.209 56.100 -0.267 0.000 0.906 386 R CB 1.865 32.086 30.300 -0.131 0.000 1.215 386 R HN 0.644 nan 8.270 nan 0.000 0.449 387 W N 1.775 122.989 121.300 -0.142 0.000 2.148 387 W HA 0.078 4.733 4.660 -0.008 0.000 0.347 387 W C 1.122 177.520 176.519 -0.202 0.000 1.288 387 W CA 0.163 57.388 57.345 -0.202 0.000 1.252 387 W CB 0.519 29.831 29.460 -0.247 0.000 1.156 387 W HN 0.511 nan 8.180 nan 0.000 0.580 388 S N 0.739 116.480 115.700 0.068 0.000 2.738 388 S HA 0.553 5.019 4.470 -0.007 0.000 0.284 388 S C 0.019 174.553 174.600 -0.111 0.000 1.146 388 S CA -1.092 57.089 58.200 -0.032 0.000 0.997 388 S CB 1.027 64.197 63.200 -0.050 0.000 1.081 388 S HN 0.362 nan 8.310 nan 0.000 0.553 389 S N -0.057 115.601 115.700 -0.070 0.000 2.600 389 S HA 0.211 4.677 4.470 -0.007 0.000 0.265 389 S C -0.592 173.941 174.600 -0.112 0.000 1.325 389 S CA -0.420 57.745 58.200 -0.057 0.000 1.002 389 S CB -0.161 63.063 63.200 0.039 0.000 0.921 389 S HN 0.624 nan 8.310 nan 0.000 0.554 390 W N 1.374 122.674 121.300 -0.000 0.000 2.266 390 W HA 0.452 5.106 4.660 -0.009 0.000 0.317 390 W C 1.183 177.702 176.519 0.001 0.000 1.310 390 W CA -0.216 57.119 57.345 -0.017 0.000 1.207 390 W CB -0.121 29.314 29.460 -0.042 0.000 1.199 390 W HN 0.861 nan 8.180 nan 0.000 0.544 391 G N 4.111 113.041 108.800 0.217 0.000 2.527 391 G HA2 0.202 4.158 3.960 -0.007 0.000 0.279 391 G HA3 0.202 4.158 3.960 -0.007 0.000 0.279 391 G C -2.176 172.807 174.900 0.139 0.000 1.374 391 G CA -0.971 44.214 45.100 0.141 0.000 1.053 391 G HN 0.318 nan 8.290 nan 0.000 0.539 392 P HA 0.234 nan 4.420 nan 0.000 0.279 392 P C -0.508 176.831 177.300 0.066 0.000 1.239 392 P CA -0.377 62.767 63.100 0.074 0.000 0.789 392 P CB 1.001 32.735 31.700 0.058 0.000 0.933 393 R N 1.301 121.829 120.500 0.047 0.000 2.489 393 R HA 0.192 4.527 4.340 -0.007 0.000 0.287 393 R C 1.122 177.442 176.300 0.032 0.000 1.053 393 R CA -0.073 56.045 56.100 0.031 0.000 1.036 393 R CB 0.053 30.360 30.300 0.011 0.000 0.966 393 R HN 0.589 nan 8.270 nan 0.000 0.432 394 S N 3.987 119.707 115.700 0.034 0.000 2.608 394 S HA 0.316 4.782 4.470 -0.007 0.000 0.261 394 S C -1.831 172.784 174.600 0.026 0.000 1.314 394 S CA -1.230 56.990 58.200 0.034 0.000 0.992 394 S CB 0.578 63.802 63.200 0.040 0.000 0.935 394 S HN 0.449 nan 8.310 nan 0.000 0.564 395 P HA 0.180 nan 4.420 nan 0.000 0.275 395 P C -0.023 177.289 177.300 0.020 0.000 1.227 395 P CA -0.606 62.506 63.100 0.020 0.000 0.781 395 P CB 0.348 32.060 31.700 0.020 0.000 0.906 396 c N 3.208 121.816 118.600 0.012 0.000 2.611 396 c HA 0.006 4.572 4.570 -0.007 0.000 0.416 396 c C 2.348 176.447 174.090 0.015 0.000 1.366 396 c CA 0.756 57.090 56.329 0.009 0.000 1.761 396 c CB -1.100 41.408 42.510 -0.004 0.000 2.619 396 c HN 0.728 nan 8.230 nan 0.000 0.606 397 S N 4.778 120.491 115.700 0.022 0.000 2.515 397 S HA 0.069 4.535 4.470 -0.007 0.000 0.231 397 S C 0.567 175.190 174.600 0.038 0.000 0.987 397 S CA 0.556 58.781 58.200 0.041 0.000 0.936 397 S CB -0.076 63.159 63.200 0.057 0.000 0.766 397 S HN 0.880 nan 8.310 nan 0.000 0.528 398 R N -0.166 120.335 120.500 0.001 0.000 2.739 398 R HA 0.426 4.762 4.340 -0.007 0.000 0.271 398 R C 0.116 176.381 176.300 -0.058 0.000 1.010 398 R CA 0.124 56.199 56.100 -0.042 0.000 0.897 398 R CB 1.449 31.704 30.300 -0.075 0.000 1.236 398 R HN 0.244 nan 8.270 nan 0.000 0.466 399 S N -1.436 114.214 115.700 -0.084 0.000 2.517 399 S HA 0.117 4.582 4.470 -0.007 0.000 0.214 399 S C 0.818 175.367 174.600 -0.084 0.000 0.991 399 S CA -0.073 58.085 58.200 -0.070 0.000 0.906 399 S CB -0.373 62.789 63.200 -0.063 0.000 0.789 399 S HN 0.708 nan 8.310 nan 0.000 0.513 400 c N -2.695 115.834 118.600 -0.118 0.000 3.293 400 c HA 0.877 5.443 4.570 -0.007 0.000 0.362 400 c C 1.473 175.475 174.090 -0.146 0.000 1.539 400 c CA -0.153 56.105 56.329 -0.118 0.000 1.201 400 c CB 0.689 43.126 42.510 -0.122 0.000 1.770 400 c HN 1.154 nan 8.230 nan 0.000 0.440 401 G N -0.074 108.649 108.800 -0.128 0.000 2.205 401 G HA2 0.337 4.293 3.960 -0.007 0.000 0.269 401 G HA3 0.337 4.293 3.960 -0.007 0.000 0.269 401 G C 1.366 176.205 174.900 -0.103 0.000 0.977 401 G CA 1.364 46.390 45.100 -0.124 0.000 0.652 401 G HN 3.364 nan 8.290 nan 0.000 0.539 402 G N -1.205 107.536 108.800 -0.098 0.000 2.905 402 G HA2 0.413 4.369 3.960 -0.007 0.000 0.245 402 G HA3 0.413 4.369 3.960 -0.007 0.000 0.245 402 G C 0.794 175.631 174.900 -0.106 0.000 1.004 402 G CA 0.623 45.663 45.100 -0.101 0.000 1.089 402 G HN 1.893 nan 8.290 nan 0.000 0.456 403 G N -0.802 107.949 108.800 -0.081 0.000 2.532 403 G HA2 0.887 4.842 3.960 -0.007 0.000 0.291 403 G HA3 0.887 4.842 3.960 -0.007 0.000 0.291 403 G C -0.041 174.814 174.900 -0.075 0.000 1.349 403 G CA -0.142 44.923 45.100 -0.058 0.000 1.038 403 G HN 1.331 nan 8.290 nan 0.000 0.518 404 V N -0.992 118.903 119.914 -0.033 0.000 2.815 404 V HA 0.645 4.760 4.120 -0.007 0.000 0.314 404 V C -0.551 175.567 176.094 0.040 0.000 1.064 404 V CA -0.810 61.493 62.300 0.006 0.000 0.952 404 V CB 1.744 33.593 31.823 0.042 0.000 1.020 404 V HN 0.560 nan 8.190 nan 0.000 0.439 405 V N 3.624 123.574 119.914 0.060 0.000 2.482 405 V HA 0.730 4.846 4.120 -0.007 0.000 0.295 405 V C -0.025 176.089 176.094 0.033 0.000 1.026 405 V CA 0.253 62.575 62.300 0.037 0.000 0.856 405 V CB 1.885 33.718 31.823 0.015 0.000 1.001 405 V HN 1.163 nan 8.190 nan 0.000 0.424 406 T N 4.319 118.895 114.554 0.035 0.000 2.950 406 T HA 0.835 5.180 4.350 -0.007 0.000 0.288 406 T C -0.537 174.186 174.700 0.037 0.000 1.035 406 T CA -0.945 61.172 62.100 0.028 0.000 1.028 406 T CB 1.794 70.693 68.868 0.053 0.000 1.109 406 T HN 1.074 nan 8.240 nan 0.000 0.514 407 R N 0.782 121.319 120.500 0.062 0.000 2.542 407 R HA 0.462 4.797 4.340 -0.007 0.000 0.284 407 R C -0.603 175.877 176.300 0.301 0.000 1.167 407 R CA -1.102 55.084 56.100 0.143 0.000 1.000 407 R CB 1.011 31.384 30.300 0.122 0.000 1.229 407 R HN 0.404 nan 8.270 nan 0.000 0.416 408 R N 2.033 122.669 120.500 0.228 0.000 2.919 408 R HA 0.330 4.665 4.340 -0.007 0.000 0.284 408 R C -0.130 176.249 176.300 0.132 0.000 1.104 408 R CA -0.334 55.886 56.100 0.199 0.000 1.207 408 R CB 0.273 30.636 30.300 0.105 0.000 1.162 408 R HN 0.740 nan 8.270 nan 0.000 0.561 409 R N 0.021 120.477 120.500 -0.073 0.000 2.643 409 R HA 0.223 4.559 4.340 -0.007 0.000 0.269 409 R C -1.304 174.993 176.300 -0.004 0.000 1.037 409 R CA -0.553 55.341 56.100 -0.345 0.000 0.894 409 R CB 1.704 31.333 30.300 -1.118 0.000 1.238 409 R HN 0.433 nan 8.270 nan 0.000 0.459 410 Q N 1.162 121.004 119.800 0.069 0.000 2.394 410 Q HA 0.356 4.691 4.340 -0.007 0.000 0.273 410 Q C -1.147 174.884 176.000 0.051 0.000 1.089 410 Q CA -0.420 55.441 55.803 0.097 0.000 0.812 410 Q CB 2.443 31.180 28.738 -0.000 0.000 1.353 410 Q HN 0.580 nan 8.270 nan 0.000 0.438 411 c N 3.388 121.894 118.600 -0.156 0.000 2.560 411 c HA 0.443 5.009 4.570 -0.007 0.000 0.506 411 c C -0.297 173.610 174.090 -0.304 0.000 1.116 411 c CA -0.268 55.802 56.329 -0.432 0.000 1.425 411 c CB -2.001 40.117 42.510 -0.653 0.000 1.543 411 c HN 0.849 nan 8.230 nan 0.000 0.586 412 N N 0.478 119.030 118.700 -0.248 0.000 2.232 412 N HA 0.112 4.848 4.740 -0.007 0.000 0.240 412 N C -0.434 174.871 175.510 -0.341 0.000 1.307 412 N CA -0.033 52.859 53.050 -0.263 0.000 0.859 412 N CB -0.591 37.788 38.487 -0.180 0.000 1.260 412 N HN 0.406 nan 8.380 nan 0.000 0.501 413 N N 1.524 120.031 118.700 -0.321 0.000 2.735 413 N HA 0.328 5.063 4.740 -0.007 0.000 0.312 413 N C -2.844 172.463 175.510 -0.338 0.000 1.843 413 N CA -1.515 51.356 53.050 -0.298 0.000 0.945 413 N CB 1.371 39.797 38.487 -0.102 0.000 1.299 413 N HN 0.138 nan 8.380 nan 0.000 0.489 414 P HA 0.257 nan 4.420 nan 0.000 0.286 414 P C -0.806 176.166 177.300 -0.547 0.000 1.292 414 P CA -0.657 61.854 63.100 -0.981 0.000 0.842 414 P CB 1.657 32.464 31.700 -1.487 0.000 1.207 415 R N 0.688 120.905 120.500 -0.471 0.000 2.539 415 R HA 0.328 4.663 4.340 -0.007 0.000 0.275 415 R C -2.143 173.972 176.300 -0.308 0.000 1.077 415 R CA -1.549 54.360 56.100 -0.319 0.000 1.097 415 R CB -0.329 29.839 30.300 -0.220 0.000 1.018 415 R HN 0.320 nan 8.270 nan 0.000 0.483 416 P HA 0.116 nan 4.420 nan 0.000 0.268 416 P C -1.572 175.579 177.300 -0.249 0.000 1.205 416 P CA 0.201 63.166 63.100 -0.225 0.000 0.771 416 P CB 1.309 32.919 31.700 -0.150 0.000 0.858 417 A N 2.467 125.041 122.820 -0.411 0.000 2.594 417 A HA 0.638 4.954 4.320 -0.007 0.000 0.296 417 A C -0.795 176.297 177.584 -0.819 0.000 1.061 417 A CA -0.655 50.940 52.037 -0.737 0.000 0.689 417 A CB 0.140 18.243 19.000 -1.496 0.000 1.280 417 A HN 0.537 nan 8.150 nan 0.000 0.406 418 F N 0.204 119.949 119.950 -0.342 0.000 3.056 418 F HA -0.145 4.378 4.527 -0.007 0.000 0.301 418 F C 1.465 177.210 175.800 -0.092 0.000 0.907 418 F CA 1.054 58.888 58.000 -0.277 0.000 1.113 418 F CB -1.326 37.430 39.000 -0.406 0.000 1.123 418 F HN 2.280 nan 8.300 nan 0.000 0.661 419 G N -0.127 108.752 108.800 0.131 0.000 2.182 419 G HA2 0.010 3.965 3.960 -0.007 0.000 0.248 419 G HA3 0.010 3.965 3.960 -0.007 0.000 0.248 419 G C 0.477 175.403 174.900 0.043 0.000 1.042 419 G CA 0.029 45.183 45.100 0.090 0.000 0.775 419 G HN 1.384 nan 8.290 nan 0.000 0.501 420 G N -0.768 108.022 108.800 -0.017 0.000 2.539 420 G HA2 0.551 4.507 3.960 -0.007 0.000 0.258 420 G HA3 0.551 4.507 3.960 -0.007 0.000 0.258 420 G C 0.209 175.165 174.900 0.093 0.000 1.202 420 G CA -0.748 44.349 45.100 -0.006 0.000 0.851 420 G HN 0.527 nan 8.290 nan 0.000 0.556 421 R N 0.735 121.381 120.500 0.243 0.000 2.221 421 R HA 0.474 4.810 4.340 -0.007 0.000 0.327 421 R C 0.702 176.973 176.300 -0.049 0.000 1.033 421 R CA -0.341 55.791 56.100 0.052 0.000 0.887 421 R CB 1.361 31.635 30.300 -0.043 0.000 1.057 421 R HN 0.655 nan 8.270 nan 0.000 0.455 422 A N 2.551 125.318 122.820 -0.089 0.000 2.567 422 A HA -0.024 4.291 4.320 -0.007 0.000 0.236 422 A C 0.171 177.610 177.584 -0.242 0.000 1.088 422 A CA -0.291 51.643 52.037 -0.171 0.000 0.776 422 A CB 0.164 19.083 19.000 -0.136 0.000 1.033 422 A HN 0.867 nan 8.150 nan 0.000 0.513 423 c N 0.583 118.914 118.600 -0.449 0.000 2.657 423 c HA 0.342 4.908 4.570 -0.007 0.000 0.420 423 c C 0.661 174.610 174.090 -0.236 0.000 1.323 423 c CA -0.385 55.550 56.329 -0.656 0.000 1.894 423 c CB -0.634 40.799 42.510 -1.794 0.000 2.681 423 c HN 0.522 nan 8.230 nan 0.000 0.613 424 V N 4.616 124.537 119.914 0.012 0.000 2.318 424 V HA 0.753 4.869 4.120 -0.007 0.000 0.271 424 V C 0.775 177.131 176.094 0.437 0.000 1.030 424 V CA 1.042 63.454 62.300 0.187 0.000 0.844 424 V CB 0.123 32.000 31.823 0.090 0.000 1.015 424 V HN 1.315 nan 8.190 nan 0.000 0.460 425 G N 3.901 112.969 108.800 0.446 0.000 2.351 425 G HA2 0.557 4.513 3.960 -0.007 0.000 0.279 425 G HA3 0.557 4.513 3.960 -0.007 0.000 0.279 425 G C -1.159 173.851 174.900 0.183 0.000 1.297 425 G CA -0.070 45.197 45.100 0.278 0.000 0.886 425 G HN 1.011 nan 8.290 nan 0.000 0.493 426 A N -0.561 122.193 122.820 -0.110 0.000 2.337 426 A HA 0.694 5.010 4.320 -0.007 0.000 0.329 426 A C 0.632 177.982 177.584 -0.389 0.000 1.146 426 A CA 0.620 52.596 52.037 -0.103 0.000 0.800 426 A CB 1.330 20.316 19.000 -0.024 0.000 1.220 426 A HN 1.101 nan 8.150 nan 0.000 0.472 427 D N 1.067 121.357 120.400 -0.182 0.000 2.305 427 D HA 0.119 4.755 4.640 -0.007 0.000 0.206 427 D C 0.314 176.647 176.300 0.055 0.000 0.974 427 D CA 0.155 54.020 54.000 -0.225 0.000 0.871 427 D CB 0.081 40.946 40.800 0.108 0.000 0.947 427 D HN 0.301 nan 8.370 nan 0.000 0.516 428 L N 0.532 121.841 121.223 0.144 0.000 2.325 428 L HA 0.493 4.828 4.340 -0.007 0.000 0.278 428 L C -1.188 175.753 176.870 0.118 0.000 1.023 428 L CA -0.609 54.342 54.840 0.185 0.000 0.811 428 L CB 1.620 43.729 42.059 0.083 0.000 1.249 428 L HN 0.072 nan 8.230 nan 0.000 0.431 429 Q N 3.335 123.134 119.800 -0.003 0.000 2.305 429 Q HA 0.821 5.156 4.340 -0.007 0.000 0.271 429 Q C -1.908 173.971 176.000 -0.201 0.000 1.046 429 Q CA -0.706 54.918 55.803 -0.299 0.000 0.798 429 Q CB 2.051 30.242 28.738 -0.911 0.000 1.286 429 Q HN 0.928 nan 8.270 nan 0.000 0.435 430 A N 3.490 126.188 122.820 -0.203 0.000 2.454 430 A HA 0.831 5.147 4.320 -0.007 0.000 0.302 430 A C -1.316 176.255 177.584 -0.022 0.000 1.079 430 A CA -0.516 51.484 52.037 -0.063 0.000 0.731 430 A CB 1.850 20.887 19.000 0.060 0.000 1.299 430 A HN 0.801 nan 8.150 nan 0.000 0.413 431 E N 0.587 120.874 120.200 0.145 0.000 2.413 431 E HA 0.452 4.798 4.350 -0.007 0.000 0.277 431 E C -1.209 175.506 176.600 0.192 0.000 0.958 431 E CA -0.709 55.796 56.400 0.176 0.000 0.779 431 E CB 2.196 31.908 29.700 0.019 0.000 1.278 431 E HN 0.699 nan 8.360 nan 0.000 0.456 432 M N 1.534 121.212 119.600 0.130 0.000 2.249 432 M HA 0.407 4.883 4.480 -0.007 0.000 0.351 432 M C -0.329 175.962 176.300 -0.015 0.000 1.180 432 M CA -0.499 54.794 55.300 -0.012 0.000 1.127 432 M CB 0.402 32.954 32.600 -0.081 0.000 1.546 432 M HN 0.645 nan 8.290 nan 0.000 0.461 433 c N 0.519 119.098 118.600 -0.035 0.000 2.994 433 c HA 0.561 5.126 4.570 -0.007 0.000 0.304 433 c C -0.204 173.862 174.090 -0.041 0.000 1.273 433 c CA -1.284 55.029 56.329 -0.028 0.000 1.537 433 c CB 1.529 44.029 42.510 -0.017 0.000 2.001 433 c HN 0.994 nan 8.230 nan 0.000 0.471 434 N N 0.913 119.592 118.700 -0.035 0.000 2.667 434 N HA -0.142 4.594 4.740 -0.007 0.000 0.263 434 N C 0.740 176.218 175.510 -0.053 0.000 1.038 434 N CA 1.087 54.112 53.050 -0.042 0.000 0.749 434 N CB -1.002 37.456 38.487 -0.048 0.000 0.892 434 N HN 0.976 nan 8.380 nan 0.000 0.546 435 T N -0.492 114.035 114.554 -0.045 0.000 2.962 435 T HA -0.148 4.198 4.350 -0.007 0.000 0.270 435 T C 1.238 175.911 174.700 -0.045 0.000 1.088 435 T CA 0.736 62.807 62.100 -0.048 0.000 1.127 435 T CB 0.039 68.887 68.868 -0.033 0.000 0.883 435 T HN 0.486 nan 8.240 nan 0.000 0.493 436 Q N 1.678 121.454 119.800 -0.040 0.000 2.326 436 Q HA 0.256 4.591 4.340 -0.007 0.000 0.314 436 Q C -0.023 175.945 176.000 -0.053 0.000 1.091 436 Q CA 0.015 55.795 55.803 -0.038 0.000 0.974 436 Q CB 0.299 29.015 28.738 -0.036 0.000 1.220 436 Q HN 0.288 nan 8.270 nan 0.000 0.398 437 A N 2.641 125.432 122.820 -0.048 0.000 2.346 437 A HA 0.407 4.723 4.320 -0.007 0.000 0.252 437 A C 0.100 177.642 177.584 -0.069 0.000 1.089 437 A CA -0.483 51.518 52.037 -0.060 0.000 0.797 437 A CB 0.346 19.318 19.000 -0.048 0.000 1.047 437 A HN 0.950 nan 8.150 nan 0.000 0.494 438 c N -1.008 117.541 118.600 -0.085 0.000 2.548 438 c HA 0.428 4.994 4.570 -0.007 0.000 0.412 438 c C 1.669 175.718 174.090 -0.068 0.000 1.588 438 c CA -0.421 55.853 56.329 -0.091 0.000 1.861 438 c CB 0.212 42.641 42.510 -0.135 0.000 1.983 438 c HN 0.960 nan 8.230 nan 0.000 0.497 439 E N 0.054 120.217 120.200 -0.062 0.000 2.481 439 E HA 0.010 4.356 4.350 -0.007 0.000 0.195 439 E C 0.244 176.821 176.600 -0.039 0.000 1.047 439 E CA 0.666 57.040 56.400 -0.043 0.000 0.867 439 E CB 0.215 29.894 29.700 -0.035 0.000 0.858 439 E HN 0.372 nan 8.360 nan 0.000 0.513 440 K N 0.613 120.982 120.400 -0.052 0.000 2.316 440 K HA 0.307 4.623 4.320 -0.007 0.000 0.234 440 K C 0.309 176.881 176.600 -0.047 0.000 1.054 440 K CA -0.434 55.830 56.287 -0.039 0.000 0.879 440 K CB 1.183 33.664 32.500 -0.031 0.000 1.252 440 K HN -0.027 nan 8.250 nan 0.000 0.471 441 T N -1.689 112.847 114.554 -0.031 0.000 2.923 441 T HA 0.200 4.546 4.350 -0.007 0.000 0.281 441 T C 1.063 175.760 174.700 -0.005 0.000 0.995 441 T CA -0.570 61.505 62.100 -0.041 0.000 0.985 441 T CB 1.005 69.838 68.868 -0.059 0.000 1.114 441 T HN 0.203 nan 8.240 nan 0.000 0.548 442 Q N -0.277 119.512 119.800 -0.018 0.000 2.084 442 Q HA -0.038 4.298 4.340 -0.007 0.000 0.202 442 Q C 2.060 178.056 176.000 -0.007 0.000 0.978 442 Q CA 1.015 56.828 55.803 0.018 0.000 0.844 442 Q CB -0.784 27.929 28.738 -0.040 0.000 0.898 442 Q HN 0.695 nan 8.270 nan 0.000 0.426 443 L N 1.351 122.546 121.223 -0.047 0.000 2.017 443 L HA -0.171 4.165 4.340 -0.007 0.000 0.208 443 L C 2.002 178.849 176.870 -0.037 0.000 1.073 443 L CA 1.820 56.619 54.840 -0.068 0.000 0.745 443 L CB -0.387 41.637 42.059 -0.058 0.000 0.894 443 L HN 0.153 nan 8.230 nan 0.000 0.432 444 E N -0.944 119.261 120.200 0.009 0.000 2.058 444 E HA -0.291 4.055 4.350 -0.007 0.000 0.194 444 E C 2.122 178.787 176.600 0.109 0.000 0.997 444 E CA 1.742 58.169 56.400 0.044 0.000 0.801 444 E CB -0.428 29.297 29.700 0.042 0.000 0.746 444 E HN 0.600 nan 8.360 nan 0.000 0.450 445 F N 1.132 121.035 119.950 -0.078 0.000 2.063 445 F HA -0.354 4.167 4.527 -0.010 0.000 0.298 445 F C 2.533 178.265 175.800 -0.114 0.000 1.109 445 F CA 1.338 59.289 58.000 -0.082 0.000 1.212 445 F CB -0.068 38.869 39.000 -0.105 0.000 0.973 445 F HN 0.044 nan 8.300 nan 0.000 0.480 446 M N -0.069 119.359 119.600 -0.286 0.000 2.080 446 M HA -0.249 4.226 4.480 -0.007 0.000 0.260 446 M C 2.253 178.405 176.300 -0.246 0.000 1.068 446 M CA 2.229 57.184 55.300 -0.575 0.000 1.109 446 M CB -0.261 31.951 32.600 -0.647 0.000 1.342 446 M HN 0.132 nan 8.290 nan 0.000 0.405 447 S N 0.531 116.178 115.700 -0.089 0.000 2.370 447 S HA -0.209 4.257 4.470 -0.007 0.000 0.226 447 S C 1.660 176.322 174.600 0.103 0.000 1.033 447 S CA 1.552 59.765 58.200 0.022 0.000 1.011 447 S CB -0.373 62.842 63.200 0.025 0.000 0.852 447 S HN 0.595 nan 8.310 nan 0.000 0.457 448 Q N 0.839 120.708 119.800 0.115 0.000 2.061 448 Q HA -0.198 4.138 4.340 -0.007 0.000 0.204 448 Q C 2.416 178.523 176.000 0.178 0.000 0.984 448 Q CA 1.438 57.341 55.803 0.166 0.000 0.846 448 Q CB -0.268 28.595 28.738 0.209 0.000 0.902 448 Q HN 0.630 nan 8.270 nan 0.000 0.421 449 Q N -0.343 119.542 119.800 0.141 0.000 2.124 449 Q HA -0.163 4.173 4.340 -0.007 0.000 0.202 449 Q C 2.283 178.447 176.000 0.274 0.000 0.977 449 Q CA 1.332 57.251 55.803 0.193 0.000 0.850 449 Q CB -0.149 28.677 28.738 0.145 0.000 0.901 449 Q HN 0.424 nan 8.270 nan 0.000 0.429 450 c N 0.108 118.868 118.600 0.267 0.000 2.450 450 c HA -0.013 4.553 4.570 -0.007 0.000 0.279 450 c C 2.814 177.111 174.090 0.345 0.000 1.335 450 c CA 0.613 57.135 56.329 0.322 0.000 1.749 450 c CB -1.004 41.695 42.510 0.315 0.000 1.963 450 c HN 0.604 nan 8.230 nan 0.000 0.501 451 A N 0.725 123.737 122.820 0.321 0.000 1.929 451 A HA -0.134 4.182 4.320 -0.007 0.000 0.216 451 A C 2.109 179.857 177.584 0.272 0.000 1.176 451 A CA 0.990 53.246 52.037 0.366 0.000 0.628 451 A CB -0.509 18.695 19.000 0.339 0.000 0.816 451 A HN 0.644 nan 8.150 nan 0.000 0.444 452 R N -0.126 120.500 120.500 0.210 0.000 2.371 452 R HA -0.101 4.234 4.340 -0.007 0.000 0.226 452 R C 1.561 177.941 176.300 0.133 0.000 1.132 452 R CA 1.512 57.705 56.100 0.154 0.000 1.027 452 R CB -0.517 29.865 30.300 0.137 0.000 0.848 452 R HN 0.732 nan 8.270 nan 0.000 0.479 453 T N -3.326 111.320 114.554 0.154 0.000 3.054 453 T HA 0.066 4.412 4.350 -0.007 0.000 0.255 453 T C 0.937 175.761 174.700 0.207 0.000 1.035 453 T CA -0.259 61.895 62.100 0.090 0.000 0.941 453 T CB 0.291 69.118 68.868 -0.067 0.000 1.026 453 T HN -0.037 nan 8.240 nan 0.000 0.533 454 D N 2.100 122.699 120.400 0.331 0.000 2.311 454 D HA -0.044 4.591 4.640 -0.007 0.000 0.212 454 D C 2.101 178.617 176.300 0.361 0.000 0.972 454 D CA 1.279 55.535 54.000 0.427 0.000 0.887 454 D CB -0.436 40.548 40.800 0.307 0.000 0.915 454 D HN 0.642 nan 8.370 nan 0.000 0.497 455 G N 0.290 109.245 108.800 0.259 0.000 2.430 455 G HA2 -0.168 3.788 3.960 -0.007 0.000 0.216 455 G HA3 -0.168 3.788 3.960 -0.007 0.000 0.216 455 G C 0.782 175.836 174.900 0.257 0.000 1.146 455 G CA -0.060 45.202 45.100 0.271 0.000 0.793 455 G HN 0.256 nan 8.290 nan 0.000 0.537 456 Q N 2.087 121.966 119.800 0.131 0.000 2.324 456 Q HA 0.200 4.536 4.340 -0.007 0.000 0.257 456 Q C -2.230 173.716 176.000 -0.090 0.000 1.080 456 Q CA -1.603 54.205 55.803 0.009 0.000 0.907 456 Q CB 1.101 29.820 28.738 -0.031 0.000 1.274 456 Q HN 0.290 nan 8.270 nan 0.000 0.434 457 P HA 0.188 nan 4.420 nan 0.000 0.274 457 P C -0.969 176.191 177.300 -0.235 0.000 1.231 457 P CA -0.287 62.404 63.100 -0.682 0.000 0.790 457 P CB 1.113 32.021 31.700 -1.319 0.000 0.951 467 F N 3.386 123.318 119.950 -0.032 0.000 2.380 467 F HA 0.719 5.241 4.527 -0.010 0.000 0.325 467 F C 0.435 176.109 175.800 -0.210 0.000 1.136 467 F CA -0.030 57.995 58.000 0.041 0.000 1.171 467 F CB 0.504 39.514 39.000 0.018 0.000 1.230 467 F HN 0.513 nan 8.300 nan 0.000 0.554 468 Y N -1.552 118.898 120.300 0.250 0.000 2.728 468 Y HA 0.338 4.882 4.550 -0.009 0.000 0.330 468 Y C -0.839 175.042 175.900 -0.032 0.000 1.234 468 Y CA -1.227 56.852 58.100 -0.035 0.000 1.070 468 Y CB 1.527 39.751 38.460 -0.393 0.000 1.300 468 Y HN 0.544 nan 8.280 nan 0.000 0.467 469 H N 0.249 119.218 119.070 -0.168 0.000 2.505 469 H HA 0.372 4.923 4.556 -0.008 0.000 0.338 469 H C -1.866 173.282 175.328 -0.299 0.000 1.057 469 H CA -0.918 55.074 56.048 -0.094 0.000 1.202 469 H CB 0.911 30.651 29.762 -0.036 0.000 1.466 469 H HN 0.613 nan 8.280 nan 0.000 0.499 470 W N 3.295 124.751 121.300 0.260 0.000 2.570 470 W HA 0.582 5.241 4.660 -0.001 0.000 0.337 470 W C 0.116 176.613 176.519 -0.037 0.000 1.067 470 W CA -0.465 56.925 57.345 0.076 0.000 1.229 470 W CB 1.834 31.375 29.460 0.136 0.000 1.355 470 W HN 0.734 nan 8.180 nan 0.000 0.555 471 G N -0.130 108.760 108.800 0.150 0.000 2.921 471 G HA2 0.659 4.614 3.960 -0.007 0.000 0.291 471 G HA3 0.659 4.614 3.960 -0.007 0.000 0.291 471 G C -1.258 173.698 174.900 0.092 0.000 1.370 471 G CA -0.936 44.195 45.100 0.051 0.000 0.847 471 G HN 0.668 nan 8.290 nan 0.000 0.532 472 A N -0.773 122.061 122.820 0.022 0.000 2.531 472 A HA 0.514 4.830 4.320 -0.007 0.000 0.236 472 A C 1.445 179.056 177.584 0.046 0.000 1.062 472 A CA 0.967 53.006 52.037 0.004 0.000 0.760 472 A CB 0.450 19.413 19.000 -0.062 0.000 0.995 472 A HN 1.870 nan 8.150 nan 0.000 0.501 473 A N 2.545 125.413 122.820 0.080 0.000 2.147 473 A HA 0.345 4.660 4.320 -0.007 0.000 0.211 473 A C 1.087 178.748 177.584 0.128 0.000 1.160 473 A CA 0.722 52.822 52.037 0.104 0.000 0.781 473 A CB -0.515 18.568 19.000 0.137 0.000 0.842 473 A HN 1.524 nan 8.150 nan 0.000 0.475 474 V N 1.856 121.813 119.914 0.072 0.000 2.901 474 V HA 0.115 4.230 4.120 -0.007 0.000 0.307 474 V C -1.167 174.993 176.094 0.109 0.000 1.084 474 V CA -0.619 61.714 62.300 0.055 0.000 1.184 474 V CB 1.138 32.949 31.823 -0.020 0.000 0.941 474 V HN 0.399 nan 8.190 nan 0.000 0.493 475 P HA 0.082 nan 4.420 nan 0.000 0.257 475 P C 0.524 177.776 177.300 -0.079 0.000 1.281 475 P CA 0.580 63.656 63.100 -0.040 0.000 0.826 475 P CB 0.130 31.767 31.700 -0.106 0.000 1.237 476 H N -0.559 118.514 119.070 0.005 0.000 2.395 476 H HA 0.060 4.612 4.556 -0.007 0.000 0.299 476 H C 1.016 176.356 175.328 0.020 0.000 1.070 476 H CA 1.027 57.084 56.048 0.015 0.000 1.356 476 H CB -0.308 29.469 29.762 0.025 0.000 1.401 476 H HN 0.090 nan 8.280 nan 0.000 0.524 477 S N 0.383 116.170 115.700 0.146 0.000 2.489 477 S HA 0.406 4.871 4.470 -0.007 0.000 0.291 477 S C -0.525 174.106 174.600 0.052 0.000 1.151 477 S CA -0.678 57.579 58.200 0.095 0.000 1.082 477 S CB 0.850 64.116 63.200 0.109 0.000 1.019 477 S HN 0.323 nan 8.310 nan 0.000 0.492 478 Q N 1.933 121.754 119.800 0.035 0.000 2.943 478 Q HA 0.643 4.979 4.340 -0.007 0.000 0.328 478 Q C 0.699 176.709 176.000 0.017 0.000 0.934 478 Q CA -0.731 55.079 55.803 0.012 0.000 0.782 478 Q CB 0.858 29.593 28.738 -0.006 0.000 1.470 478 Q HN 0.973 nan 8.270 nan 0.000 0.503 479 G N 0.953 109.756 108.800 0.005 0.000 2.578 479 G HA2 -0.385 3.570 3.960 -0.007 0.000 0.313 479 G HA3 -0.385 3.570 3.960 -0.007 0.000 0.313 479 G C -0.051 174.862 174.900 0.022 0.000 1.324 479 G CA 0.962 46.068 45.100 0.010 0.000 0.955 479 G HN 0.788 nan 8.290 nan 0.000 0.541 480 D N 0.502 120.915 120.400 0.022 0.000 2.218 480 D HA 0.223 4.859 4.640 -0.007 0.000 0.204 480 D C 2.688 179.004 176.300 0.027 0.000 0.976 480 D CA 2.038 56.054 54.000 0.026 0.000 0.853 480 D CB -0.351 40.460 40.800 0.019 0.000 0.939 480 D HN 0.763 nan 8.370 nan 0.000 0.481 481 A N 0.482 123.316 122.820 0.025 0.000 1.902 481 A HA -0.144 4.171 4.320 -0.007 0.000 0.217 481 A C 2.013 179.621 177.584 0.040 0.000 1.181 481 A CA 0.965 53.016 52.037 0.023 0.000 0.623 481 A CB -0.692 18.322 19.000 0.024 0.000 0.818 481 A HN 0.265 nan 8.150 nan 0.000 0.443 482 L N -0.154 121.107 121.223 0.064 0.000 1.994 482 L HA -0.149 4.187 4.340 -0.007 0.000 0.208 482 L C 2.379 179.367 176.870 0.197 0.000 1.071 482 L CA 2.247 57.160 54.840 0.122 0.000 0.745 482 L CB -0.977 41.138 42.059 0.094 0.000 0.892 482 L HN 0.438 nan 8.230 nan 0.000 0.431 483 c N 0.327 119.021 118.600 0.157 0.000 2.409 483 c HA -0.084 4.482 4.570 -0.007 0.000 0.288 483 c C 2.299 176.419 174.090 0.051 0.000 1.395 483 c CA 0.174 56.623 56.329 0.199 0.000 1.792 483 c CB -1.521 41.055 42.510 0.110 0.000 1.847 483 c HN 0.403 nan 8.230 nan 0.000 0.534 484 R N 0.195 120.691 120.500 -0.007 0.000 2.346 484 R HA -0.017 4.318 4.340 -0.007 0.000 0.208 484 R C 0.528 176.727 176.300 -0.168 0.000 1.052 484 R CA 0.347 56.405 56.100 -0.070 0.000 1.116 484 R CB -1.247 29.028 30.300 -0.041 0.000 1.003 484 R HN 0.665 nan 8.270 nan 0.000 0.482 485 H N -0.584 118.132 119.070 -0.591 0.000 2.880 485 H HA -0.143 4.412 4.556 -0.001 0.000 0.304 485 H C -0.599 174.359 175.328 -0.616 0.000 1.259 485 H CA 0.415 55.736 56.048 -1.211 0.000 1.153 485 H CB -0.727 28.518 29.762 -0.861 0.000 1.395 485 H HN 0.062 nan 8.280 nan 0.000 0.420 486 M N 0.775 120.277 119.600 -0.164 0.000 2.146 486 M HA 0.159 4.635 4.480 -0.007 0.000 0.352 486 M C 0.737 177.120 176.300 0.139 0.000 1.343 486 M CA 0.288 55.597 55.300 0.014 0.000 1.115 486 M CB 0.512 33.150 32.600 0.063 0.000 1.657 486 M HN 0.306 nan 8.290 nan 0.000 0.471 487 c N 2.873 121.555 118.600 0.136 0.000 2.771 487 c HA 0.708 5.273 4.570 -0.007 0.000 0.333 487 c C 0.429 174.759 174.090 0.400 0.000 1.267 487 c CA -1.002 55.492 56.329 0.275 0.000 1.721 487 c CB 2.631 45.314 42.510 0.289 0.000 2.222 487 c HN 0.861 nan 8.230 nan 0.000 0.485 488 R N 0.816 121.555 120.500 0.397 0.000 2.589 488 R HA 0.641 4.976 4.340 -0.007 0.000 0.293 488 R C -0.619 175.736 176.300 0.092 0.000 0.963 488 R CA -0.216 56.036 56.100 0.253 0.000 0.905 488 R CB 1.169 31.491 30.300 0.037 0.000 1.144 488 R HN 0.907 nan 8.270 nan 0.000 0.459 489 A N 6.485 129.108 122.820 -0.329 0.000 2.539 489 A HA 0.256 4.571 4.320 -0.007 0.000 0.306 489 A C 0.420 177.675 177.584 -0.548 0.000 1.392 489 A CA -0.522 50.911 52.037 -1.006 0.000 1.060 489 A CB -0.397 17.830 19.000 -1.288 0.000 1.134 489 A HN 0.782 nan 8.150 nan 0.000 0.542 490 I N 1.879 122.201 120.570 -0.413 0.000 2.989 490 I HA -0.014 4.151 4.170 -0.007 0.000 0.311 490 I C 1.613 177.591 176.117 -0.232 0.000 1.221 490 I CA 1.809 62.942 61.300 -0.278 0.000 1.449 490 I CB 0.078 37.916 38.000 -0.270 0.000 1.325 490 I HN 0.983 nan 8.210 nan 0.000 0.557 491 G N 3.754 112.433 108.800 -0.201 0.000 2.267 491 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.257 491 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.257 491 G C 0.232 174.979 174.900 -0.254 0.000 0.998 491 G CA -0.087 44.908 45.100 -0.174 0.000 0.620 491 G HN 0.607 nan 8.290 nan 0.000 0.529 492 E N -0.126 119.829 120.200 -0.409 0.000 2.285 492 E HA 0.640 4.986 4.350 -0.007 0.000 0.254 492 E C 0.715 176.993 176.600 -0.536 0.000 1.011 492 E CA 0.055 56.027 56.400 -0.712 0.000 0.873 492 E CB 1.184 30.007 29.700 -1.461 0.000 1.229 492 E HN 0.519 nan 8.360 nan 0.000 0.422 493 S N -0.609 114.783 115.700 -0.512 0.000 2.588 493 S HA 0.335 4.801 4.470 -0.007 0.000 0.245 493 S C -0.044 174.664 174.600 0.180 0.000 1.021 493 S CA -0.667 57.465 58.200 -0.113 0.000 1.006 493 S CB -0.649 62.560 63.200 0.015 0.000 0.830 493 S HN 0.301 nan 8.310 nan 0.000 0.468 494 F N 1.739 121.627 119.950 -0.103 0.000 2.404 494 F HA 0.563 5.084 4.527 -0.009 0.000 0.339 494 F C 0.164 175.986 175.800 0.036 0.000 1.105 494 F CA -1.427 56.543 58.000 -0.050 0.000 1.087 494 F CB 0.890 39.827 39.000 -0.105 0.000 1.143 494 F HN 0.111 nan 8.300 nan 0.000 0.491 495 I N 4.908 125.638 120.570 0.266 0.000 2.448 495 I HA 0.394 4.560 4.170 -0.007 0.000 0.281 495 I C -0.512 175.708 176.117 0.171 0.000 1.027 495 I CA -0.450 60.978 61.300 0.214 0.000 1.111 495 I CB 1.310 39.388 38.000 0.129 0.000 1.236 495 I HN 0.709 nan 8.210 nan 0.000 0.452 496 M N 4.132 123.840 119.600 0.180 0.000 2.619 496 M HA 0.430 4.906 4.480 -0.007 0.000 0.297 496 M C -0.185 176.035 176.300 -0.134 0.000 1.229 496 M CA -0.876 54.422 55.300 -0.004 0.000 0.860 496 M CB 3.324 35.901 32.600 -0.040 0.000 1.741 496 M HN 0.290 nan 8.290 nan 0.000 0.462 497 K N 1.217 121.524 120.400 -0.154 0.000 2.368 497 K HA 0.198 4.514 4.320 -0.007 0.000 0.282 497 K C -0.056 176.355 176.600 -0.315 0.000 1.035 497 K CA 0.061 56.235 56.287 -0.188 0.000 0.973 497 K CB 0.673 33.077 32.500 -0.159 0.000 0.957 497 K HN 0.560 nan 8.250 nan 0.000 0.474 498 R N 2.394 122.689 120.500 -0.342 0.000 2.596 498 R HA 0.260 4.596 4.340 -0.007 0.000 0.369 498 R C -0.062 175.809 176.300 -0.715 0.000 1.042 498 R CA -0.106 55.696 56.100 -0.497 0.000 1.120 498 R CB 1.120 31.142 30.300 -0.464 0.000 1.353 498 R HN 0.892 nan 8.270 nan 0.000 0.564 499 G N 0.236 108.604 108.800 -0.720 0.000 2.313 499 G HA2 -0.022 3.934 3.960 -0.007 0.000 0.296 499 G HA3 -0.022 3.934 3.960 -0.007 0.000 0.296 499 G C -0.099 174.531 174.900 -0.450 0.000 1.356 499 G CA -0.201 44.454 45.100 -0.742 0.000 0.833 499 G HN -0.023 nan 8.290 nan 0.000 0.552 500 D N -0.591 119.628 120.400 -0.302 0.000 2.087 500 D HA 0.021 4.657 4.640 -0.007 0.000 0.192 500 D C 1.215 177.442 176.300 -0.121 0.000 0.993 500 D CA 2.157 56.059 54.000 -0.163 0.000 0.828 500 D CB -0.273 40.465 40.800 -0.105 0.000 0.968 500 D HN 1.519 nan 8.370 nan 0.000 0.448 501 S N -2.124 113.530 115.700 -0.077 0.000 2.633 501 S HA 0.416 4.882 4.470 -0.007 0.000 0.271 501 S C -0.884 173.723 174.600 0.012 0.000 1.112 501 S CA -1.168 56.996 58.200 -0.060 0.000 0.828 501 S CB 0.032 63.219 63.200 -0.022 0.000 1.086 501 S HN 0.087 nan 8.310 nan 0.000 0.461 502 F N 1.455 121.401 119.950 -0.006 0.000 2.506 502 F HA 0.345 4.869 4.527 -0.005 0.000 0.351 502 F C 1.042 176.792 175.800 -0.083 0.000 1.136 502 F CA -0.675 57.236 58.000 -0.149 0.000 1.298 502 F CB 0.371 39.188 39.000 -0.305 0.000 1.145 502 F HN 0.444 nan 8.300 nan 0.000 0.593 503 L N 2.184 123.484 121.223 0.128 0.000 2.529 503 L HA -0.074 4.262 4.340 -0.007 0.000 0.287 503 L C -0.144 176.775 176.870 0.082 0.000 1.241 503 L CA -0.050 54.853 54.840 0.106 0.000 0.857 503 L CB -0.070 42.087 42.059 0.163 0.000 1.113 503 L HN 0.540 nan 8.230 nan 0.000 0.504 504 D N 1.301 121.753 120.400 0.086 0.000 2.424 504 D HA 0.357 4.992 4.640 -0.007 0.000 0.244 504 D C 0.925 177.260 176.300 0.058 0.000 1.134 504 D CA 1.354 55.393 54.000 0.064 0.000 0.881 504 D CB 1.073 41.913 40.800 0.066 0.000 1.191 504 D HN 0.743 nan 8.370 nan 0.000 0.445 505 G N 1.273 110.072 108.800 -0.002 0.000 2.284 505 G HA2 -0.266 3.689 3.960 -0.007 0.000 0.216 505 G HA3 -0.266 3.689 3.960 -0.007 0.000 0.216 505 G C 0.526 175.424 174.900 -0.004 0.000 1.009 505 G CA 0.029 45.112 45.100 -0.028 0.000 0.625 505 G HN 0.835 nan 8.290 nan 0.000 0.501 506 T N 1.632 116.171 114.554 -0.025 0.000 2.831 506 T HA 0.476 4.822 4.350 -0.007 0.000 0.291 506 T C 0.656 175.251 174.700 -0.175 0.000 0.981 506 T CA -0.157 61.829 62.100 -0.190 0.000 1.174 506 T CB 0.822 69.396 68.868 -0.490 0.000 0.929 506 T HN 0.429 nan 8.240 nan 0.000 0.532 507 R N 2.148 122.556 120.500 -0.153 0.000 2.570 507 R HA 0.217 4.553 4.340 -0.007 0.000 0.277 507 R C 0.657 176.855 176.300 -0.171 0.000 1.039 507 R CA -0.400 55.609 56.100 -0.151 0.000 1.065 507 R CB -0.108 30.114 30.300 -0.131 0.000 0.964 507 R HN 0.900 nan 8.270 nan 0.000 0.428 508 c N 3.558 122.083 118.600 -0.124 0.000 2.470 508 c HA 0.628 5.194 4.570 -0.007 0.000 0.341 508 c C 0.216 174.252 174.090 -0.089 0.000 1.190 508 c CA -1.004 55.267 56.329 -0.098 0.000 1.904 508 c CB 1.120 43.603 42.510 -0.044 0.000 2.354 508 c HN 0.812 nan 8.230 nan 0.000 0.509 509 M N 6.729 126.284 119.600 -0.075 0.000 2.111 509 M HA 0.417 4.893 4.480 -0.007 0.000 0.351 509 M C -2.105 174.163 176.300 -0.054 0.000 1.214 509 M CA -2.393 52.862 55.300 -0.075 0.000 1.120 509 M CB 0.694 33.254 32.600 -0.066 0.000 1.443 509 M HN 0.564 nan 8.290 nan 0.000 0.429 510 P HA 0.035 nan 4.420 nan 0.000 0.264 510 P C -0.068 177.211 177.300 -0.035 0.000 1.193 510 P CA 0.235 63.311 63.100 -0.040 0.000 0.763 510 P CB 0.389 32.061 31.700 -0.047 0.000 0.810 511 S N 1.885 117.573 115.700 -0.020 0.000 2.603 511 S HA 0.156 4.622 4.470 -0.007 0.000 0.229 511 S C 0.985 175.576 174.600 -0.015 0.000 0.972 511 S CA 0.305 58.496 58.200 -0.015 0.000 0.935 511 S CB -0.511 62.686 63.200 -0.005 0.000 0.769 511 S HN 0.690 nan 8.310 nan 0.000 0.536 512 G N 1.186 109.975 108.800 -0.019 0.000 2.727 512 G HA2 0.623 4.578 3.960 -0.007 0.000 0.289 512 G HA3 0.623 4.578 3.960 -0.007 0.000 0.289 512 G C -3.326 171.562 174.900 -0.019 0.000 1.418 512 G CA -1.520 43.572 45.100 -0.013 0.000 0.818 512 G HN 0.139 nan 8.290 nan 0.000 0.486 513 P HA 0.429 nan 4.420 nan 0.000 0.274 513 P C -1.088 176.211 177.300 -0.002 0.000 1.231 513 P CA -0.279 62.820 63.100 -0.003 0.000 0.790 513 P CB 1.194 32.907 31.700 0.021 0.000 0.951 514 R N 1.356 121.854 120.500 -0.003 0.000 2.574 514 R HA 0.295 4.631 4.340 -0.007 0.000 0.288 514 R C 0.020 176.342 176.300 0.037 0.000 1.004 514 R CA -0.811 55.291 56.100 0.002 0.000 0.895 514 R CB 1.510 31.794 30.300 -0.025 0.000 1.191 514 R HN 0.563 nan 8.270 nan 0.000 0.444 515 E N 1.018 121.245 120.200 0.045 0.000 2.467 515 E HA -0.121 4.224 4.350 -0.007 0.000 0.264 515 E C -0.342 176.323 176.600 0.108 0.000 1.020 515 E CA 0.385 56.832 56.400 0.079 0.000 0.945 515 E CB 0.488 30.224 29.700 0.059 0.000 0.942 515 E HN 0.315 nan 8.360 nan 0.000 0.449 516 D N 0.437 120.948 120.400 0.186 0.000 2.450 516 D HA 0.115 4.751 4.640 -0.007 0.000 0.247 516 D C 0.852 177.289 176.300 0.229 0.000 1.162 516 D CA 1.711 55.877 54.000 0.276 0.000 0.879 516 D CB 0.261 41.255 40.800 0.323 0.000 1.163 516 D HN 0.537 nan 8.370 nan 0.000 0.472 517 G N 2.302 111.139 108.800 0.063 0.000 2.307 517 G HA2 -0.225 3.730 3.960 -0.007 0.000 0.210 517 G HA3 -0.225 3.730 3.960 -0.007 0.000 0.210 517 G C 0.576 175.111 174.900 -0.609 0.000 1.005 517 G CA 0.204 44.968 45.100 -0.559 0.000 0.634 517 G HN 0.910 nan 8.290 nan 0.000 0.496 518 T N -0.227 114.176 114.554 -0.251 0.000 2.816 518 T HA 0.752 5.097 4.350 -0.007 0.000 0.282 518 T C 0.179 174.788 174.700 -0.152 0.000 0.993 518 T CA -0.318 61.677 62.100 -0.174 0.000 0.994 518 T CB 1.928 70.754 68.868 -0.070 0.000 1.025 518 T HN 0.651 nan 8.240 nan 0.000 0.529 519 L N 0.515 121.690 121.223 -0.080 0.000 2.371 519 L HA 0.548 4.884 4.340 -0.007 0.000 0.262 519 L C -0.400 176.465 176.870 -0.007 0.000 1.006 519 L CA -1.093 53.697 54.840 -0.085 0.000 0.818 519 L CB 2.669 44.644 42.059 -0.140 0.000 1.354 519 L HN 0.704 nan 8.230 nan 0.000 0.415 520 S N 2.703 118.374 115.700 -0.048 0.000 2.566 520 S HA 0.712 5.177 4.470 -0.007 0.000 0.324 520 S C -0.740 173.827 174.600 -0.055 0.000 1.081 520 S CA -0.488 57.708 58.200 -0.006 0.000 1.105 520 S CB 0.962 64.143 63.200 -0.032 0.000 0.981 520 S HN 0.202 nan 8.310 nan 0.000 0.464 521 L N 1.761 122.968 121.223 -0.028 0.000 2.341 521 L HA 0.536 4.872 4.340 -0.007 0.000 0.267 521 L C -0.336 176.539 176.870 0.009 0.000 1.009 521 L CA -0.493 54.281 54.840 -0.111 0.000 0.819 521 L CB 1.245 43.071 42.059 -0.389 0.000 1.323 521 L HN 0.570 nan 8.230 nan 0.000 0.425 522 c N 1.939 120.532 118.600 -0.013 0.000 2.566 522 c HA 0.521 5.087 4.570 -0.007 0.000 0.393 522 c C 0.252 174.383 174.090 0.068 0.000 1.309 522 c CA -0.653 55.701 56.329 0.041 0.000 1.801 522 c CB -0.404 42.135 42.510 0.048 0.000 2.493 522 c HN 0.428 nan 8.230 nan 0.000 0.575 523 V N 6.430 126.403 119.914 0.098 0.000 2.419 523 V HA 0.329 4.445 4.120 -0.007 0.000 0.287 523 V C 0.120 176.261 176.094 0.079 0.000 1.017 523 V CA -0.385 61.981 62.300 0.110 0.000 0.844 523 V CB 0.992 32.916 31.823 0.168 0.000 1.011 523 V HN 0.912 nan 8.190 nan 0.000 0.429 524 L N 4.877 126.140 121.223 0.066 0.000 3.601 524 L HA -0.231 4.105 4.340 -0.007 0.000 0.469 524 L C 1.396 178.290 176.870 0.040 0.000 1.294 524 L CA 0.592 55.462 54.840 0.050 0.000 0.829 524 L CB -1.538 40.549 42.059 0.047 0.000 1.628 524 L HN 1.118 nan 8.230 nan 0.000 0.868 525 G N -1.036 107.790 108.800 0.044 0.000 2.175 525 G HA2 -0.314 3.642 3.960 -0.007 0.000 0.265 525 G HA3 -0.314 3.642 3.960 -0.007 0.000 0.265 525 G C 0.240 175.162 174.900 0.038 0.000 0.979 525 G CA 0.665 45.785 45.100 0.033 0.000 0.663 525 G HN 0.548 nan 8.290 nan 0.000 0.533 526 S N -1.147 114.582 115.700 0.048 0.000 2.513 526 S HA 0.516 4.982 4.470 -0.007 0.000 0.299 526 S C 0.055 174.689 174.600 0.058 0.000 1.087 526 S CA -0.268 57.959 58.200 0.045 0.000 1.012 526 S CB 2.202 65.425 63.200 0.038 0.000 1.044 526 S HN 0.806 nan 8.310 nan 0.000 0.485 527 c N 5.071 123.699 118.600 0.048 0.000 2.540 527 c HA 0.492 5.057 4.570 -0.007 0.000 0.377 527 c C 0.040 174.168 174.090 0.063 0.000 1.274 527 c CA -0.309 56.050 56.329 0.050 0.000 1.718 527 c CB -1.330 41.197 42.510 0.028 0.000 2.391 527 c HN 0.655 nan 8.230 nan 0.000 0.565 528 R N 3.788 124.359 120.500 0.118 0.000 2.787 528 R HA 0.556 4.892 4.340 -0.007 0.000 0.271 528 R C -0.213 176.206 176.300 0.198 0.000 0.993 528 R CA -0.483 55.697 56.100 0.133 0.000 0.993 528 R CB 1.386 31.784 30.300 0.164 0.000 1.155 528 R HN 0.643 nan 8.270 nan 0.000 0.486 529 T N 2.154 116.758 114.554 0.083 0.000 2.767 529 T HA 0.532 4.878 4.350 -0.007 0.000 0.284 529 T C -0.585 174.135 174.700 0.033 0.000 0.973 529 T CA -0.177 61.977 62.100 0.091 0.000 0.996 529 T CB 0.314 69.182 68.868 -0.000 0.000 0.927 529 T HN 0.151 nan 8.240 nan 0.000 0.456 530 F N 1.723 121.623 119.950 -0.084 0.000 2.467 530 F HA 0.574 5.096 4.527 -0.008 0.000 0.336 530 F C 1.042 176.772 175.800 -0.116 0.000 1.123 530 F CA -0.974 56.970 58.000 -0.094 0.000 0.964 530 F CB 1.313 40.256 39.000 -0.095 0.000 1.136 530 F HN 0.702 nan 8.300 nan 0.000 0.447 531 G N 0.798 109.596 108.800 -0.003 0.000 2.684 531 G HA2 0.177 4.133 3.960 -0.007 0.000 0.255 531 G HA3 0.177 4.133 3.960 -0.007 0.000 0.255 531 G C 1.219 176.076 174.900 -0.071 0.000 1.219 531 G CA -0.107 44.964 45.100 -0.047 0.000 0.901 531 G HN 1.088 nan 8.290 nan 0.000 0.548 532 c N -0.480 118.037 118.600 -0.137 0.000 2.396 532 c HA -0.162 4.403 4.570 -0.007 0.000 0.277 532 c C 2.253 176.309 174.090 -0.057 0.000 1.231 532 c CA 1.600 57.807 56.329 -0.203 0.000 1.775 532 c CB -1.310 41.141 42.510 -0.099 0.000 2.036 532 c HN 0.749 nan 8.230 nan 0.000 0.484 533 D N 0.560 120.953 120.400 -0.011 0.000 2.263 533 D HA 0.237 4.873 4.640 -0.007 0.000 0.208 533 D C 1.888 178.198 176.300 0.018 0.000 0.971 533 D CA 1.501 55.507 54.000 0.010 0.000 0.867 533 D CB -0.788 40.011 40.800 -0.001 0.000 0.929 533 D HN 1.033 nan 8.370 nan 0.000 0.492 534 G N -0.402 108.422 108.800 0.041 0.000 2.176 534 G HA2 -0.294 3.662 3.960 -0.007 0.000 0.232 534 G HA3 -0.294 3.662 3.960 -0.007 0.000 0.232 534 G C 0.133 175.157 174.900 0.207 0.000 0.986 534 G CA -0.177 44.997 45.100 0.124 0.000 0.643 534 G HN 0.415 nan 8.290 nan 0.000 0.522 535 R N 0.415 120.938 120.500 0.038 0.000 2.202 535 R HA 0.519 4.855 4.340 -0.007 0.000 0.334 535 R C 0.909 177.024 176.300 -0.309 0.000 1.036 535 R CA -0.617 55.421 56.100 -0.104 0.000 0.878 535 R CB 0.946 31.172 30.300 -0.124 0.000 1.067 535 R HN 0.429 nan 8.270 nan 0.000 0.457 536 M N 3.594 122.762 119.600 -0.720 0.000 2.248 536 M HA -0.141 4.334 4.480 -0.007 0.000 0.343 536 M C -0.304 175.692 176.300 -0.506 0.000 1.243 536 M CA 1.191 55.835 55.300 -1.094 0.000 1.025 536 M CB 0.319 32.155 32.600 -1.274 0.000 1.759 536 M HN 0.690 nan 8.290 nan 0.000 0.452 537 D N 1.320 121.490 120.400 -0.383 0.000 3.018 537 D HA -0.189 4.447 4.640 -0.007 0.000 0.224 537 D C 1.105 177.311 176.300 -0.156 0.000 1.185 537 D CA 1.431 55.305 54.000 -0.210 0.000 0.858 537 D CB -1.497 39.195 40.800 -0.178 0.000 1.112 537 D HN 0.829 nan 8.370 nan 0.000 0.415 538 S N -0.833 114.770 115.700 -0.162 0.000 2.595 538 S HA -0.143 4.323 4.470 -0.007 0.000 0.235 538 S C 1.263 175.821 174.600 -0.069 0.000 0.974 538 S CA 1.193 59.327 58.200 -0.111 0.000 0.942 538 S CB -0.044 63.095 63.200 -0.103 0.000 0.766 538 S HN 0.468 nan 8.310 nan 0.000 0.536 539 Q N -1.598 118.164 119.800 -0.064 0.000 2.264 539 Q HA -0.267 4.068 4.340 -0.007 0.000 0.207 539 Q C -0.050 175.938 176.000 -0.019 0.000 0.702 539 Q CA 1.392 57.174 55.803 -0.036 0.000 1.411 539 Q CB -1.399 27.323 28.738 -0.027 0.000 1.717 539 Q HN 0.643 nan 8.270 nan 0.000 0.683 540 Q N 0.273 120.059 119.800 -0.023 0.000 2.364 540 Q HA 0.426 4.762 4.340 -0.007 0.000 0.267 540 Q C -0.637 175.367 176.000 0.008 0.000 0.999 540 Q CA 0.341 56.144 55.803 -0.001 0.000 0.886 540 Q CB 1.217 29.953 28.738 -0.003 0.000 1.243 540 Q HN 0.146 nan 8.270 nan 0.000 0.415 541 V N 2.118 122.061 119.914 0.049 0.000 3.160 541 V HA 0.434 4.550 4.120 -0.007 0.000 0.310 541 V C -0.971 175.249 176.094 0.210 0.000 1.181 541 V CA -1.131 61.218 62.300 0.081 0.000 1.047 541 V CB 1.675 33.545 31.823 0.077 0.000 1.068 541 V HN 0.767 nan 8.190 nan 0.000 0.441 542 W N 1.366 122.677 121.300 0.017 0.000 2.251 542 W HA 0.463 5.119 4.660 -0.006 0.000 0.329 542 W C 0.226 176.736 176.519 -0.015 0.000 1.234 542 W CA -0.470 56.879 57.345 0.007 0.000 1.228 542 W CB 0.783 30.256 29.460 0.022 0.000 1.135 542 W HN 0.707 nan 8.180 nan 0.000 0.576 543 D N 0.806 121.252 120.400 0.077 0.000 2.423 543 D HA 0.152 4.788 4.640 -0.007 0.000 0.255 543 D C 1.697 177.895 176.300 -0.170 0.000 1.174 543 D CA -0.309 53.654 54.000 -0.061 0.000 1.008 543 D CB 1.014 41.752 40.800 -0.104 0.000 1.101 543 D HN 0.417 nan 8.370 nan 0.000 0.516 544 R N 0.189 120.540 120.500 -0.249 0.000 2.148 544 R HA -0.046 4.289 4.340 -0.007 0.000 0.227 544 R C 1.012 177.027 176.300 -0.475 0.000 1.103 544 R CA 1.172 57.011 56.100 -0.434 0.000 0.983 544 R CB -0.837 29.037 30.300 -0.711 0.000 0.874 544 R HN 0.332 nan 8.270 nan 0.000 0.451 545 c N 1.235 119.615 118.600 -0.366 0.000 2.613 545 c HA 0.268 4.834 4.570 -0.007 0.000 0.273 545 c C 0.250 174.104 174.090 -0.393 0.000 1.304 545 c CA -0.363 55.790 56.329 -0.292 0.000 1.702 545 c CB -1.241 41.155 42.510 -0.190 0.000 1.792 545 c HN 0.638 nan 8.230 nan 0.000 0.588 546 Q N -0.664 118.792 119.800 -0.573 0.000 2.494 546 Q HA -0.160 4.176 4.340 -0.007 0.000 0.272 546 Q C -0.368 174.982 176.000 -1.083 0.000 1.145 546 Q CA 0.276 55.348 55.803 -1.217 0.000 0.943 546 Q CB -1.458 26.520 28.738 -1.266 0.000 1.338 546 Q HN 0.581 nan 8.270 nan 0.000 0.492 547 V N -0.172 119.429 119.914 -0.522 0.000 2.630 547 V HA 0.391 4.507 4.120 -0.007 0.000 0.305 547 V C 0.415 176.498 176.094 -0.019 0.000 1.046 547 V CA -0.799 61.373 62.300 -0.214 0.000 0.934 547 V CB 2.010 33.760 31.823 -0.123 0.000 1.003 547 V HN 0.409 nan 8.190 nan 0.000 0.451 548 c N 3.311 121.993 118.600 0.136 0.000 2.350 548 c HA 0.635 5.200 4.570 -0.007 0.000 0.348 548 c C 1.507 175.658 174.090 0.103 0.000 1.260 548 c CA 0.693 57.151 56.329 0.215 0.000 1.966 548 c CB -0.284 42.373 42.510 0.244 0.000 2.380 548 c HN 1.402 nan 8.230 nan 0.000 0.535 549 G N 4.365 113.220 108.800 0.091 0.000 2.180 549 G HA2 -0.146 3.809 3.960 -0.007 0.000 0.263 549 G HA3 -0.146 3.809 3.960 -0.007 0.000 0.263 549 G C 0.495 175.413 174.900 0.030 0.000 0.989 549 G CA 0.491 45.621 45.100 0.050 0.000 0.692 549 G HN 1.373 nan 8.290 nan 0.000 0.526 550 G N -0.078 108.736 108.800 0.023 0.000 2.569 550 G HA2 0.473 4.429 3.960 -0.007 0.000 0.249 550 G HA3 0.473 4.429 3.960 -0.007 0.000 0.249 550 G C 0.463 175.355 174.900 -0.014 0.000 1.216 550 G CA 0.392 45.487 45.100 -0.008 0.000 0.845 550 G HN 0.620 nan 8.290 nan 0.000 0.568 551 D N -0.181 120.206 120.400 -0.021 0.000 2.772 551 D HA 0.031 4.667 4.640 -0.007 0.000 0.272 551 D C 0.315 176.595 176.300 -0.033 0.000 1.314 551 D CA -0.724 53.264 54.000 -0.020 0.000 0.835 551 D CB -0.313 40.481 40.800 -0.009 0.000 1.080 551 D HN 0.306 nan 8.370 nan 0.000 0.482 552 N N 0.400 119.064 118.700 -0.061 0.000 2.678 552 N HA -0.243 4.493 4.740 -0.007 0.000 0.250 552 N C 1.018 176.502 175.510 -0.043 0.000 1.136 552 N CA 1.116 54.114 53.050 -0.086 0.000 0.757 552 N CB -1.717 36.720 38.487 -0.085 0.000 1.135 552 N HN 0.428 nan 8.380 nan 0.000 0.565 553 S N -0.269 115.413 115.700 -0.030 0.000 2.414 553 S HA -0.034 4.432 4.470 -0.007 0.000 0.227 553 S C 1.790 176.386 174.600 -0.006 0.000 1.022 553 S CA 1.553 59.746 58.200 -0.011 0.000 0.958 553 S CB -0.049 63.146 63.200 -0.009 0.000 0.797 553 S HN 0.556 nan 8.310 nan 0.000 0.493 554 T N -0.359 114.183 114.554 -0.020 0.000 3.148 554 T HA 0.214 4.560 4.350 -0.007 0.000 0.253 554 T C 0.762 175.466 174.700 0.006 0.000 1.134 554 T CA 0.173 62.266 62.100 -0.012 0.000 1.051 554 T CB -1.226 67.626 68.868 -0.027 0.000 0.959 554 T HN 0.606 nan 8.240 nan 0.000 0.525 555 c N 1.466 120.079 118.600 0.023 0.000 2.609 555 c HA 0.872 5.438 4.570 -0.007 0.000 0.313 555 c C -0.056 174.134 174.090 0.167 0.000 1.175 555 c CA -1.231 55.151 56.329 0.089 0.000 1.434 555 c CB 1.251 43.823 42.510 0.103 0.000 2.005 555 c HN 0.378 nan 8.230 nan 0.000 0.471 556 S N 2.950 118.734 115.700 0.141 0.000 2.442 556 S HA 0.765 5.231 4.470 -0.007 0.000 0.297 556 S C -2.188 172.428 174.600 0.026 0.000 1.131 556 S CA -0.879 57.378 58.200 0.095 0.000 1.092 556 S CB 0.902 64.119 63.200 0.028 0.000 0.998 556 S HN 0.869 nan 8.310 nan 0.000 0.478 557 P HA 0.298 nan 4.420 nan 0.000 0.272 557 P C -0.794 176.202 177.300 -0.506 0.000 1.240 557 P CA -0.451 62.263 63.100 -0.644 0.000 0.791 557 P CB 0.471 31.769 31.700 -0.670 0.000 0.978 558 R N 0.827 120.904 120.500 -0.705 0.000 2.668 558 R HA 0.495 4.830 4.340 -0.007 0.000 0.272 558 R C -0.255 175.748 176.300 -0.494 0.000 1.019 558 R CA -0.734 55.024 56.100 -0.570 0.000 0.894 558 R CB 2.477 32.309 30.300 -0.780 0.000 1.228 558 R HN 0.535 nan 8.270 nan 0.000 0.460 559 K N -0.048 120.173 120.400 -0.298 0.000 2.435 559 K HA 0.798 5.114 4.320 -0.007 0.000 0.251 559 K C -0.440 175.955 176.600 -0.341 0.000 0.954 559 K CA -0.964 55.161 56.287 -0.270 0.000 0.820 559 K CB 2.876 35.244 32.500 -0.220 0.000 1.292 559 K HN 0.745 nan 8.250 nan 0.000 0.436 560 G N 0.127 108.461 108.800 -0.776 0.000 2.677 560 G HA2 0.587 4.542 3.960 -0.007 0.000 0.291 560 G HA3 0.587 4.542 3.960 -0.007 0.000 0.291 560 G C -1.401 172.852 174.900 -1.077 0.000 1.435 560 G CA -0.461 43.938 45.100 -1.168 0.000 0.826 560 G HN 0.400 nan 8.290 nan 0.000 0.491 561 S N -1.120 114.314 115.700 -0.443 0.000 2.618 561 S HA 0.842 5.307 4.470 -0.007 0.000 0.277 561 S C -1.759 172.948 174.600 0.177 0.000 1.138 561 S CA -0.582 57.545 58.200 -0.121 0.000 0.844 561 S CB 2.047 65.201 63.200 -0.077 0.000 1.127 561 S HN 0.845 nan 8.310 nan 0.000 0.474 562 F N 0.688 120.602 119.950 -0.060 0.000 2.623 562 F HA 0.465 4.988 4.527 -0.007 0.000 0.323 562 F C -0.233 175.511 175.800 -0.094 0.000 1.158 562 F CA -0.227 57.726 58.000 -0.077 0.000 1.030 562 F CB 1.799 40.653 39.000 -0.243 0.000 1.280 562 F HN 0.555 nan 8.300 nan 0.000 0.474 563 T N 4.195 118.369 114.554 -0.632 0.000 3.475 563 T HA 0.518 4.864 4.350 -0.007 0.000 0.310 563 T C 0.258 174.621 174.700 -0.561 0.000 0.963 563 T CA 0.394 62.245 62.100 -0.416 0.000 0.985 563 T CB 0.352 69.095 68.868 -0.208 0.000 1.198 563 T HN 0.629 nan 8.240 nan 0.000 0.508 564 A N 0.798 122.916 122.820 -1.170 0.000 3.687 564 A HA 1.025 5.341 4.320 -0.007 0.000 0.164 564 A C 0.656 178.050 177.584 -0.317 0.000 1.564 564 A CA -0.163 51.443 52.037 -0.717 0.000 0.896 564 A CB 0.099 18.702 19.000 -0.662 0.000 1.731 564 A HN 1.079 nan 8.150 nan 0.000 0.607 565 G N -1.456 107.363 108.800 0.031 0.000 2.640 565 G HA2 0.165 4.121 3.960 -0.007 0.000 0.686 565 G HA3 0.165 4.121 3.960 -0.007 0.000 0.686 565 G C -0.979 173.946 174.900 0.043 0.000 1.229 565 G CA -0.685 44.536 45.100 0.201 0.000 0.796 565 G HN 0.726 nan 8.290 nan 0.000 0.654 566 R N 0.731 121.248 120.500 0.029 0.000 2.265 566 R HA 0.643 4.978 4.340 -0.007 0.000 0.319 566 R C 0.870 177.090 176.300 -0.133 0.000 1.006 566 R CA 0.031 56.112 56.100 -0.031 0.000 0.880 566 R CB 1.565 31.868 30.300 0.005 0.000 1.077 566 R HN 1.233 nan 8.270 nan 0.000 0.454 567 A N 2.891 125.619 122.820 -0.154 0.000 2.565 567 A HA -0.009 4.307 4.320 -0.007 0.000 0.237 567 A C 0.562 177.983 177.584 -0.271 0.000 1.053 567 A CA 0.130 52.011 52.037 -0.259 0.000 0.755 567 A CB 0.169 19.059 19.000 -0.183 0.000 0.980 567 A HN 0.899 nan 8.150 nan 0.000 0.506 568 R N -0.420 119.811 120.500 -0.448 0.000 3.954 568 R HA -0.141 4.194 4.340 -0.007 0.000 0.422 568 R C -0.437 175.810 176.300 -0.088 0.000 1.091 568 R CA 1.902 57.854 56.100 -0.246 0.000 1.168 568 R CB -2.178 28.062 30.300 -0.100 0.000 1.752 568 R HN 0.975 nan 8.270 nan 0.000 0.547 569 E N -0.771 119.306 120.200 -0.204 0.000 2.343 569 E HA 0.401 4.747 4.350 -0.007 0.000 0.270 569 E C -1.010 175.577 176.600 -0.022 0.000 0.895 569 E CA -0.809 55.580 56.400 -0.018 0.000 0.767 569 E CB 1.291 31.005 29.700 0.023 0.000 1.248 569 E HN -0.008 nan 8.360 nan 0.000 0.440 570 Y N 0.700 121.117 120.300 0.195 0.000 2.336 570 Y HA 0.298 4.844 4.550 -0.007 0.000 0.335 570 Y C -0.172 175.813 175.900 0.141 0.000 1.046 570 Y CA -0.461 57.762 58.100 0.206 0.000 1.198 570 Y CB 1.069 39.663 38.460 0.223 0.000 1.182 570 Y HN 0.159 nan 8.280 nan 0.000 0.502 571 V N 3.775 123.854 119.914 0.275 0.000 2.407 571 V HA 0.212 4.327 4.120 -0.007 0.000 0.291 571 V C -0.123 176.037 176.094 0.109 0.000 1.018 571 V CA -1.050 61.362 62.300 0.187 0.000 0.842 571 V CB 1.639 33.593 31.823 0.218 0.000 0.996 571 V HN 0.774 nan 8.190 nan 0.000 0.426 572 T N 6.100 120.662 114.554 0.013 0.000 2.888 572 T HA 0.184 4.529 4.350 -0.007 0.000 0.301 572 T C 0.517 175.090 174.700 -0.212 0.000 1.001 572 T CA 0.473 62.482 62.100 -0.152 0.000 1.147 572 T CB -0.006 68.770 68.868 -0.153 0.000 0.931 572 T HN 0.735 nan 8.240 nan 0.000 0.541 573 F N 1.976 121.683 119.950 -0.405 0.000 2.798 573 F HA 0.689 5.212 4.527 -0.007 0.000 0.328 573 F C -0.675 174.874 175.800 -0.418 0.000 1.098 573 F CA -0.971 56.677 58.000 -0.587 0.000 1.172 573 F CB 0.380 38.605 39.000 -1.293 0.000 1.072 573 F HN 0.351 nan 8.300 nan 0.000 0.555 574 L N 1.963 122.720 121.223 -0.776 0.000 2.787 574 L HA 0.459 4.795 4.340 -0.007 0.000 0.260 574 L C -1.090 175.437 176.870 -0.571 0.000 0.921 574 L CA -0.347 54.079 54.840 -0.689 0.000 0.984 574 L CB 1.596 43.070 42.059 -0.975 0.000 1.519 574 L HN 0.269 nan 8.230 nan 0.000 0.452 575 T N 1.725 116.039 114.554 -0.400 0.000 2.801 575 T HA 0.625 4.970 4.350 -0.007 0.000 0.306 575 T C -0.229 174.277 174.700 -0.324 0.000 1.020 575 T CA -0.664 61.244 62.100 -0.319 0.000 0.948 575 T CB 0.960 69.695 68.868 -0.223 0.000 0.962 575 T HN 0.376 nan 8.240 nan 0.000 0.465 576 V N 5.590 125.310 119.914 -0.324 0.000 2.370 576 V HA 0.278 4.394 4.120 -0.007 0.000 0.257 576 V C 1.322 177.294 176.094 -0.205 0.000 1.064 576 V CA -0.532 61.585 62.300 -0.306 0.000 0.975 576 V CB -0.379 31.283 31.823 -0.269 0.000 1.067 576 V HN 1.118 nan 8.190 nan 0.000 0.485 577 T N 3.663 118.106 114.554 -0.186 0.000 2.849 577 T HA 0.297 4.642 4.350 -0.007 0.000 0.284 577 T C -1.626 173.022 174.700 -0.087 0.000 1.004 577 T CA -1.767 60.264 62.100 -0.116 0.000 1.021 577 T CB 1.310 70.123 68.868 -0.091 0.000 1.013 577 T HN 0.339 nan 8.240 nan 0.000 0.527 578 P HA -0.125 nan 4.420 nan 0.000 0.216 578 P C 1.158 178.441 177.300 -0.029 0.000 1.150 578 P CA 1.102 64.183 63.100 -0.032 0.000 0.843 578 P CB -0.258 31.430 31.700 -0.020 0.000 0.787 579 N N -0.832 117.852 118.700 -0.027 0.000 2.609 579 N HA -0.084 4.651 4.740 -0.007 0.000 0.190 579 N C 0.113 175.629 175.510 0.010 0.000 1.157 579 N CA 0.606 53.648 53.050 -0.013 0.000 0.918 579 N CB -1.049 37.437 38.487 -0.002 0.000 0.978 579 N HN 0.162 nan 8.380 nan 0.000 0.448 580 L N 0.371 121.594 121.223 -0.001 0.000 2.334 580 L HA 0.451 4.787 4.340 -0.007 0.000 0.277 580 L C 0.456 177.364 176.870 0.064 0.000 1.075 580 L CA -0.685 54.191 54.840 0.059 0.000 0.804 580 L CB 1.454 43.464 42.059 -0.081 0.000 1.174 580 L HN 0.224 nan 8.230 nan 0.000 0.438 581 T N -2.564 112.084 114.554 0.158 0.000 2.887 581 T HA 0.361 4.707 4.350 -0.007 0.000 0.292 581 T C 0.232 175.068 174.700 0.227 0.000 1.087 581 T CA -0.684 61.471 62.100 0.091 0.000 1.009 581 T CB 1.635 70.468 68.868 -0.059 0.000 1.203 581 T HN 0.483 nan 8.240 nan 0.000 0.518 582 S N -0.313 115.453 115.700 0.109 0.000 3.491 582 S HA -0.107 4.359 4.470 -0.007 0.000 0.371 582 S C 0.274 175.036 174.600 0.270 0.000 0.980 582 S CA 0.382 58.678 58.200 0.159 0.000 1.204 582 S CB -1.939 61.386 63.200 0.207 0.000 0.915 582 S HN 0.884 nan 8.310 nan 0.000 0.482 583 V N 2.184 122.202 119.914 0.174 0.000 2.470 583 V HA 0.392 4.507 4.120 -0.007 0.000 0.276 583 V C -0.102 176.105 176.094 0.188 0.000 1.040 583 V CA 0.004 62.423 62.300 0.198 0.000 1.008 583 V CB 0.414 32.280 31.823 0.070 0.000 0.990 583 V HN 0.494 nan 8.190 nan 0.000 0.477 584 Y N 6.074 126.457 120.300 0.139 0.000 2.442 584 Y HA 0.770 5.316 4.550 -0.007 0.000 0.344 584 Y C -0.690 175.328 175.900 0.197 0.000 0.976 584 Y CA -1.094 57.074 58.100 0.113 0.000 1.040 584 Y CB 1.717 40.232 38.460 0.092 0.000 1.228 584 Y HN 0.537 nan 8.280 nan 0.000 0.451 585 I N 5.089 125.385 120.570 -0.457 0.000 2.607 585 I HA 0.790 4.956 4.170 -0.007 0.000 0.290 585 I C -1.114 174.777 176.117 -0.377 0.000 1.129 585 I CA -0.944 60.276 61.300 -0.133 0.000 1.042 585 I CB 2.126 40.174 38.000 0.080 0.000 1.242 585 I HN 0.756 nan 8.210 nan 0.000 0.421 586 A N 4.135 126.883 122.820 -0.121 0.000 2.515 586 A HA 0.781 5.096 4.320 -0.007 0.000 0.298 586 A C -1.483 175.972 177.584 -0.215 0.000 1.059 586 A CA -0.602 51.322 52.037 -0.189 0.000 0.698 586 A CB 1.933 20.864 19.000 -0.115 0.000 1.289 586 A HN 0.660 nan 8.150 nan 0.000 0.404 587 N N 0.262 118.820 118.700 -0.236 0.000 2.442 587 N HA 0.330 5.066 4.740 -0.007 0.000 0.274 587 N C -0.175 175.206 175.510 -0.215 0.000 1.002 587 N CA -0.450 52.503 53.050 -0.161 0.000 0.910 587 N CB 0.708 39.210 38.487 0.025 0.000 1.244 587 N HN 0.610 nan 8.380 nan 0.000 0.492 588 H N 2.481 121.599 119.070 0.079 0.000 2.526 588 H HA 0.213 4.765 4.556 -0.007 0.000 0.274 588 H C 0.051 175.417 175.328 0.063 0.000 0.999 588 H CA 0.289 56.377 56.048 0.068 0.000 1.157 588 H CB 0.639 30.437 29.762 0.060 0.000 1.407 588 H HN 0.391 nan 8.280 nan 0.000 0.568 589 R N 1.561 122.144 120.500 0.138 0.000 2.655 589 R HA 0.145 4.481 4.340 -0.007 0.000 0.261 589 R C -2.313 174.049 176.300 0.103 0.000 1.624 589 R CA -1.056 55.119 56.100 0.124 0.000 1.655 589 R CB 0.903 31.283 30.300 0.133 0.000 1.356 589 R HN 0.050 nan 8.270 nan 0.000 0.684 590 P HA -0.016 nan 4.420 nan 0.000 0.257 590 P C 0.796 178.095 177.300 -0.002 0.000 1.281 590 P CA 0.216 63.359 63.100 0.073 0.000 0.826 590 P CB 0.422 32.169 31.700 0.079 0.000 1.237 591 L N -1.412 119.758 121.223 -0.088 0.000 2.083 591 L HA -0.053 4.282 4.340 -0.007 0.000 0.209 591 L C 1.461 177.911 176.870 -0.699 0.000 1.083 591 L CA 1.717 56.311 54.840 -0.411 0.000 0.752 591 L CB -0.393 41.355 42.059 -0.518 0.000 0.899 591 L HN -0.051 nan 8.230 nan 0.000 0.433 592 F N -1.953 118.050 119.950 0.089 0.000 2.781 592 F HA 0.160 4.682 4.527 -0.007 0.000 0.322 592 F C 0.653 176.450 175.800 -0.004 0.000 1.108 592 F CA -0.428 57.610 58.000 0.064 0.000 1.179 592 F CB 0.529 39.603 39.000 0.123 0.000 1.072 592 F HN -0.106 nan 8.300 nan 0.000 0.545 593 T N -1.930 112.702 114.554 0.129 0.000 2.883 593 T HA 0.591 4.936 4.350 -0.007 0.000 0.301 593 T C -1.075 173.713 174.700 0.147 0.000 1.158 593 T CA -0.558 61.574 62.100 0.053 0.000 1.007 593 T CB 2.494 71.391 68.868 0.048 0.000 1.186 593 T HN 0.319 nan 8.240 nan 0.000 0.499 594 H N 0.191 119.391 119.070 0.218 0.000 3.008 594 H HA 0.664 5.215 4.556 -0.007 0.000 0.354 594 H C -1.657 173.830 175.328 0.266 0.000 1.252 594 H CA -1.321 54.857 56.048 0.217 0.000 1.117 594 H CB 1.299 31.169 29.762 0.181 0.000 1.857 594 H HN 0.560 nan 8.280 nan 0.000 0.547 595 L N 1.071 122.601 121.223 0.512 0.000 2.360 595 L HA 0.730 5.065 4.340 -0.007 0.000 0.271 595 L C -0.034 177.003 176.870 0.277 0.000 1.057 595 L CA -0.811 54.280 54.840 0.417 0.000 0.803 595 L CB 1.605 43.887 42.059 0.371 0.000 1.207 595 L HN 0.834 nan 8.230 nan 0.000 0.445 596 A N 1.926 124.883 122.820 0.229 0.000 2.486 596 A HA 0.763 5.078 4.320 -0.007 0.000 0.300 596 A C -1.302 176.272 177.584 -0.016 0.000 1.048 596 A CA -0.463 51.605 52.037 0.051 0.000 0.696 596 A CB 1.903 20.933 19.000 0.051 0.000 1.278 596 A HN 0.334 nan 8.150 nan 0.000 0.405 597 V N 2.037 121.896 119.914 -0.092 0.000 2.409 597 V HA 0.614 4.730 4.120 -0.007 0.000 0.291 597 V C 0.137 176.087 176.094 -0.241 0.000 1.020 597 V CA -0.510 61.694 62.300 -0.160 0.000 0.848 597 V CB 1.441 33.170 31.823 -0.157 0.000 0.990 597 V HN 0.889 nan 8.190 nan 0.000 0.430 598 R N 5.264 125.539 120.500 -0.375 0.000 2.409 598 R HA 0.721 5.057 4.340 -0.007 0.000 0.313 598 R C -1.510 174.546 176.300 -0.406 0.000 0.953 598 R CA -0.458 55.283 56.100 -0.599 0.000 0.849 598 R CB 1.094 30.844 30.300 -0.916 0.000 1.171 598 R HN 0.733 nan 8.270 nan 0.000 0.458 599 I N 3.122 123.474 120.570 -0.364 0.000 2.509 599 I HA 0.331 4.497 4.170 -0.007 0.000 0.293 599 I C 0.825 176.815 176.117 -0.211 0.000 1.020 599 I CA -0.731 60.423 61.300 -0.244 0.000 1.088 599 I CB 2.196 40.090 38.000 -0.177 0.000 1.267 599 I HN 0.956 nan 8.210 nan 0.000 0.430 600 G N 4.038 112.747 108.800 -0.152 0.000 2.283 600 G HA2 -0.148 3.808 3.960 -0.007 0.000 0.280 600 G HA3 -0.148 3.808 3.960 -0.007 0.000 0.280 600 G C 0.931 175.745 174.900 -0.143 0.000 1.029 600 G CA 0.659 45.687 45.100 -0.119 0.000 0.840 600 G HN 1.628 nan 8.290 nan 0.000 0.505 601 G N -1.385 107.299 108.800 -0.193 0.000 2.176 601 G HA2 -0.026 3.930 3.960 -0.007 0.000 0.252 601 G HA3 -0.026 3.930 3.960 -0.007 0.000 0.252 601 G C 0.243 175.003 174.900 -0.233 0.000 1.024 601 G CA 1.281 46.261 45.100 -0.200 0.000 0.755 601 G HN 2.110 nan 8.290 nan 0.000 0.507 602 R N -2.001 118.311 120.500 -0.312 0.000 2.739 602 R HA 0.666 5.002 4.340 -0.007 0.000 0.271 602 R C -1.138 174.899 176.300 -0.439 0.000 1.010 602 R CA -1.250 54.674 56.100 -0.292 0.000 0.897 602 R CB 1.062 31.256 30.300 -0.178 0.000 1.236 602 R HN 0.075 nan 8.270 nan 0.000 0.466 603 Y N 0.964 121.117 120.300 -0.244 0.000 2.313 603 Y HA 0.221 4.766 4.550 -0.007 0.000 0.332 603 Y C 1.364 177.069 175.900 -0.326 0.000 1.071 603 Y CA -0.244 57.679 58.100 -0.296 0.000 1.169 603 Y CB 2.113 40.389 38.460 -0.306 0.000 1.192 603 Y HN 0.539 nan 8.280 nan 0.000 0.487 604 V N 0.033 119.794 119.914 -0.255 0.000 3.645 604 V HA 0.334 4.450 4.120 -0.007 0.000 0.275 604 V C -0.147 175.819 176.094 -0.213 0.000 1.356 604 V CA -0.148 61.939 62.300 -0.356 0.000 1.051 604 V CB 0.021 31.389 31.823 -0.758 0.000 0.828 604 V HN 0.381 nan 8.190 nan 0.000 0.441 605 V N 1.067 120.864 119.914 -0.194 0.000 2.612 605 V HA 0.865 4.981 4.120 -0.007 0.000 0.301 605 V C 0.597 176.520 176.094 -0.285 0.000 1.059 605 V CA -0.150 61.978 62.300 -0.287 0.000 0.886 605 V CB 0.548 32.124 31.823 -0.412 0.000 1.007 605 V HN 1.047 nan 8.190 nan 0.000 0.426 606 A N 4.033 126.650 122.820 -0.339 0.000 5.695 606 A HA 0.182 4.498 4.320 -0.007 0.000 0.297 606 A C 1.656 178.937 177.584 -0.505 0.000 1.947 606 A CA 1.645 53.450 52.037 -0.386 0.000 0.717 606 A CB -1.628 17.125 19.000 -0.410 0.000 1.252 606 A HN 2.765 nan 8.150 nan 0.000 0.378 607 G N -3.461 104.865 108.800 -0.789 0.000 2.179 607 G HA2 -0.094 3.862 3.960 -0.007 0.000 0.220 607 G HA3 -0.094 3.862 3.960 -0.007 0.000 0.220 607 G C 0.261 174.706 174.900 -0.757 0.000 0.990 607 G CA 1.152 45.281 45.100 -1.619 0.000 0.646 607 G HN 1.310 nan 8.290 nan 0.000 0.517 608 K N 0.159 120.369 120.400 -0.317 0.000 2.726 608 K HA 0.548 4.863 4.320 -0.007 0.000 0.209 608 K C 1.491 178.016 176.600 -0.124 0.000 1.082 608 K CA -0.193 55.992 56.287 -0.170 0.000 1.081 608 K CB -0.202 32.197 32.500 -0.168 0.000 0.830 608 K HN 0.575 nan 8.250 nan 0.000 0.470 609 M N -0.306 119.239 119.600 -0.092 0.000 2.875 609 M HA -0.256 4.220 4.480 -0.007 0.000 0.178 609 M C -0.075 176.007 176.300 -0.363 0.000 0.644 609 M CA 1.214 56.132 55.300 -0.637 0.000 0.665 609 M CB -1.817 30.499 32.600 -0.475 0.000 2.406 609 M HN 0.246 nan 8.290 nan 0.000 0.333 610 S N -0.259 115.349 115.700 -0.155 0.000 2.566 610 S HA 0.781 5.247 4.470 -0.007 0.000 0.298 610 S C -0.311 174.045 174.600 -0.406 0.000 1.083 610 S CA -1.157 56.969 58.200 -0.124 0.000 0.978 610 S CB 2.832 65.966 63.200 -0.109 0.000 1.073 610 S HN 0.334 nan 8.310 nan 0.000 0.491 611 I N 2.395 122.840 120.570 -0.209 0.000 2.648 611 I HA 0.177 4.343 4.170 -0.007 0.000 0.284 611 I C 0.525 176.529 176.117 -0.188 0.000 1.153 611 I CA 0.241 61.380 61.300 -0.268 0.000 1.426 611 I CB 1.008 39.031 38.000 0.039 0.000 1.381 611 I HN 0.870 nan 8.210 nan 0.000 0.571 612 S N 8.414 124.007 115.700 -0.178 0.000 2.610 612 S HA 0.564 5.030 4.470 -0.007 0.000 0.273 612 S C -2.216 172.467 174.600 0.138 0.000 1.274 612 S CA -1.334 56.816 58.200 -0.083 0.000 1.023 612 S CB 1.150 64.205 63.200 -0.240 0.000 0.962 612 S HN 0.539 nan 8.310 nan 0.000 0.523 613 P HA 0.242 nan 4.420 nan 0.000 0.279 613 P C -0.847 176.577 177.300 0.206 0.000 1.276 613 P CA -0.765 62.408 63.100 0.121 0.000 0.801 613 P CB 0.340 32.073 31.700 0.056 0.000 1.127 614 N N -0.155 118.623 118.700 0.130 0.000 2.356 614 N HA 0.103 4.839 4.740 -0.007 0.000 0.252 614 N C 0.281 175.891 175.510 0.167 0.000 1.241 614 N CA 0.991 54.120 53.050 0.132 0.000 0.861 614 N CB -0.308 38.207 38.487 0.045 0.000 1.075 614 N HN 0.425 nan 8.380 nan 0.000 0.461 615 T N 0.246 114.940 114.554 0.233 0.000 2.982 615 T HA 0.434 4.780 4.350 -0.007 0.000 0.321 615 T C -1.358 173.451 174.700 0.182 0.000 1.229 615 T CA -0.591 61.611 62.100 0.170 0.000 1.044 615 T CB 0.847 69.792 68.868 0.128 0.000 1.184 615 T HN 0.300 nan 8.240 nan 0.000 0.477 616 T N 4.182 118.819 114.554 0.139 0.000 2.812 616 T HA 0.533 4.878 4.350 -0.007 0.000 0.282 616 T C -1.710 173.087 174.700 0.161 0.000 0.990 616 T CA -0.448 61.736 62.100 0.141 0.000 0.960 616 T CB 0.787 69.700 68.868 0.075 0.000 0.948 616 T HN 0.550 nan 8.240 nan 0.000 0.438 617 Y N 4.983 125.311 120.300 0.047 0.000 2.364 617 Y HA 0.477 5.023 4.550 -0.007 0.000 0.340 617 Y C -2.469 173.448 175.900 0.029 0.000 0.975 617 Y CA -2.610 55.504 58.100 0.023 0.000 1.089 617 Y CB 2.307 40.771 38.460 0.006 0.000 1.192 617 Y HN 0.354 nan 8.280 nan 0.000 0.454 618 P HA 0.039 nan 4.420 nan 0.000 0.221 618 P C -0.566 176.623 177.300 -0.186 0.000 1.155 618 P CA 0.996 63.663 63.100 -0.721 0.000 0.812 618 P CB 0.536 31.818 31.700 -0.697 0.000 0.801 619 S N -2.319 113.291 115.700 -0.150 0.000 2.625 619 S HA 0.309 4.775 4.470 -0.007 0.000 0.271 619 S C -0.159 174.398 174.600 -0.072 0.000 1.161 619 S CA -0.601 57.553 58.200 -0.076 0.000 0.820 619 S CB 0.291 63.442 63.200 -0.082 0.000 1.137 619 S HN -0.135 nan 8.310 nan 0.000 0.470 620 L N 2.232 123.417 121.223 -0.062 0.000 2.610 620 L HA 0.450 4.786 4.340 -0.007 0.000 0.232 620 L C 0.876 177.676 176.870 -0.116 0.000 1.149 620 L CA 1.264 56.054 54.840 -0.084 0.000 0.872 620 L CB -0.506 41.512 42.059 -0.068 0.000 0.992 620 L HN 0.729 nan 8.230 nan 0.000 0.447 621 L N -1.624 119.534 121.223 -0.109 0.000 2.731 621 L HA 0.221 4.556 4.340 -0.007 0.000 0.240 621 L C 0.463 177.265 176.870 -0.114 0.000 1.120 621 L CA -0.350 54.418 54.840 -0.120 0.000 0.913 621 L CB 0.078 42.064 42.059 -0.122 0.000 1.213 621 L HN 0.033 nan 8.230 nan 0.000 0.515 622 E N 0.980 121.115 120.200 -0.109 0.000 2.398 622 E HA -0.034 4.312 4.350 -0.007 0.000 0.263 622 E C 0.174 176.726 176.600 -0.080 0.000 1.046 622 E CA 0.042 56.382 56.400 -0.099 0.000 0.908 622 E CB 0.875 30.501 29.700 -0.123 0.000 0.963 622 E HN 0.053 nan 8.360 nan 0.000 0.431 623 D N 1.395 121.757 120.400 -0.064 0.000 2.117 623 D HA -0.047 4.588 4.640 -0.007 0.000 0.198 623 D C 0.815 177.134 176.300 0.031 0.000 0.982 623 D CA 1.110 55.085 54.000 -0.041 0.000 0.828 623 D CB 0.022 40.793 40.800 -0.048 0.000 0.967 623 D HN 0.474 nan 8.370 nan 0.000 0.464 624 G N 0.425 109.245 108.800 0.032 0.000 2.370 624 G HA2 0.558 4.514 3.960 -0.007 0.000 0.317 624 G HA3 0.558 4.514 3.960 -0.007 0.000 0.317 624 G C -0.287 174.641 174.900 0.047 0.000 1.162 624 G CA -0.670 44.482 45.100 0.086 0.000 0.922 624 G HN 0.129 nan 8.290 nan 0.000 0.454 625 R N 0.487 121.067 120.500 0.133 0.000 2.710 625 R HA 0.646 4.982 4.340 -0.007 0.000 0.270 625 R C -1.953 174.491 176.300 0.241 0.000 1.021 625 R CA -0.913 55.252 56.100 0.109 0.000 0.889 625 R CB 1.704 32.033 30.300 0.048 0.000 1.243 625 R HN 0.189 nan 8.270 nan 0.000 0.464 626 V N 1.728 121.774 119.914 0.220 0.000 2.347 626 V HA 0.281 4.397 4.120 -0.007 0.000 0.280 626 V C -0.296 175.959 176.094 0.270 0.000 1.021 626 V CA -0.482 61.966 62.300 0.248 0.000 0.847 626 V CB 1.292 33.253 31.823 0.229 0.000 0.990 626 V HN 0.694 nan 8.190 nan 0.000 0.444 627 E N 4.179 124.572 120.200 0.321 0.000 2.113 627 E HA 0.312 4.658 4.350 -0.007 0.000 0.273 627 E C -1.522 175.237 176.600 0.265 0.000 0.924 627 E CA -0.576 56.007 56.400 0.305 0.000 0.764 627 E CB 2.000 31.957 29.700 0.428 0.000 1.104 627 E HN 0.654 nan 8.360 nan 0.000 0.406 628 Y N 4.380 124.742 120.300 0.103 0.000 2.356 628 Y HA 0.316 4.862 4.550 -0.008 0.000 0.334 628 Y C -0.934 175.001 175.900 0.057 0.000 0.958 628 Y CA -0.834 57.304 58.100 0.062 0.000 1.196 628 Y CB 0.584 39.071 38.460 0.045 0.000 1.137 628 Y HN 0.326 nan 8.280 nan 0.000 0.485 629 R N 4.917 125.160 120.500 -0.429 0.000 2.599 629 R HA 0.598 4.934 4.340 -0.007 0.000 0.295 629 R C -1.625 174.386 176.300 -0.482 0.000 0.963 629 R CA -1.122 54.771 56.100 -0.346 0.000 0.883 629 R CB 2.032 32.269 30.300 -0.106 0.000 1.171 629 R HN 0.510 nan 8.270 nan 0.000 0.450 630 V N 2.360 122.072 119.914 -0.336 0.000 2.334 630 V HA 0.422 4.538 4.120 -0.007 0.000 0.281 630 V C 0.330 176.368 176.094 -0.094 0.000 1.016 630 V CA -1.027 61.138 62.300 -0.225 0.000 0.832 630 V CB 1.310 33.045 31.823 -0.147 0.000 0.999 630 V HN 0.853 nan 8.190 nan 0.000 0.439 631 A N 6.560 129.343 122.820 -0.061 0.000 2.388 631 A HA 0.766 5.081 4.320 -0.007 0.000 0.257 631 A C -0.295 177.286 177.584 -0.006 0.000 1.095 631 A CA -0.163 51.864 52.037 -0.017 0.000 0.791 631 A CB 0.309 19.314 19.000 0.009 0.000 1.029 631 A HN 0.805 nan 8.150 nan 0.000 0.489 632 L N 1.224 122.448 121.223 0.001 0.000 2.304 632 L HA 0.596 4.932 4.340 -0.007 0.000 0.268 632 L C 1.179 178.056 176.870 0.011 0.000 1.010 632 L CA -0.769 54.074 54.840 0.004 0.000 0.813 632 L CB 1.944 44.005 42.059 0.003 0.000 1.315 632 L HN 0.949 nan 8.230 nan 0.000 0.445 633 T N -3.905 110.655 114.554 0.011 0.000 2.946 633 T HA 0.111 4.456 4.350 -0.007 0.000 0.295 633 T C 0.897 175.605 174.700 0.013 0.000 1.143 633 T CA -0.349 61.759 62.100 0.014 0.000 0.944 633 T CB 0.636 69.512 68.868 0.014 0.000 1.800 633 T HN 0.720 nan 8.240 nan 0.000 0.590 634 E N 0.523 120.732 120.200 0.014 0.000 2.267 634 E HA -0.137 4.208 4.350 -0.007 0.000 0.197 634 E C -0.059 176.548 176.600 0.012 0.000 0.998 634 E CA 1.009 57.417 56.400 0.014 0.000 0.830 634 E CB 0.043 29.751 29.700 0.014 0.000 0.751 634 E HN 0.532 nan 8.360 nan 0.000 0.491 635 D N -1.017 119.390 120.400 0.011 0.000 2.621 635 D HA 0.198 4.834 4.640 -0.007 0.000 0.255 635 D C 0.063 176.367 176.300 0.007 0.000 1.122 635 D CA -0.629 53.377 54.000 0.009 0.000 1.096 635 D CB 0.853 41.659 40.800 0.009 0.000 1.282 635 D HN -0.072 nan 8.370 nan 0.000 0.619 636 R N 0.539 121.043 120.500 0.006 0.000 3.385 636 R HA 0.227 4.562 4.340 -0.007 0.000 0.236 636 R C -0.247 176.053 176.300 -0.001 0.000 1.663 636 R CA -0.010 56.093 56.100 0.004 0.000 1.444 636 R CB -1.226 29.078 30.300 0.006 0.000 1.218 636 R HN 0.244 nan 8.270 nan 0.000 0.575 637 L N 2.647 123.868 121.223 -0.004 0.000 2.309 637 L HA 0.361 4.696 4.340 -0.007 0.000 0.282 637 L C -1.881 174.981 176.870 -0.012 0.000 1.036 637 L CA -2.255 52.576 54.840 -0.015 0.000 0.806 637 L CB 1.661 43.708 42.059 -0.020 0.000 1.220 637 L HN -0.159 nan 8.230 nan 0.000 0.429 638 P HA 0.021 nan 4.420 nan 0.000 0.265 638 P C -0.387 176.912 177.300 -0.001 0.000 1.222 638 P CA 0.075 63.172 63.100 -0.006 0.000 0.767 638 P CB 1.011 32.712 31.700 0.002 0.000 0.801 639 R N 3.517 124.024 120.500 0.011 0.000 2.142 639 R HA 0.193 4.528 4.340 -0.007 0.000 0.204 639 R C -0.219 176.110 176.300 0.048 0.000 1.059 639 R CA 0.376 56.493 56.100 0.030 0.000 1.055 639 R CB 0.215 30.534 30.300 0.031 0.000 0.976 639 R HN 0.414 nan 8.270 nan 0.000 0.483 640 L N 1.186 122.427 121.223 0.030 0.000 2.472 640 L HA 0.447 4.783 4.340 -0.007 0.000 0.260 640 L C -1.984 174.866 176.870 -0.033 0.000 0.963 640 L CA -0.499 54.356 54.840 0.025 0.000 0.829 640 L CB 2.466 44.564 42.059 0.065 0.000 1.348 640 L HN 0.077 nan 8.230 nan 0.000 0.408 641 E N 3.070 123.237 120.200 -0.056 0.000 2.176 641 E HA 0.537 4.882 4.350 -0.007 0.000 0.267 641 E C -1.346 175.176 176.600 -0.130 0.000 0.893 641 E CA -0.560 55.777 56.400 -0.105 0.000 0.761 641 E CB 1.931 31.653 29.700 0.037 0.000 1.133 641 E HN 0.542 nan 8.360 nan 0.000 0.409 642 E N 2.705 122.783 120.200 -0.202 0.000 2.266 642 E HA 0.511 4.857 4.350 -0.007 0.000 0.268 642 E C -0.831 175.676 176.600 -0.155 0.000 0.879 642 E CA -0.623 55.652 56.400 -0.209 0.000 0.762 642 E CB 2.377 32.006 29.700 -0.119 0.000 1.199 642 E HN 0.337 nan 8.360 nan 0.000 0.422 643 I N 2.617 123.077 120.570 -0.183 0.000 2.468 643 I HA 0.377 4.542 4.170 -0.007 0.000 0.285 643 I C -0.573 175.482 176.117 -0.103 0.000 1.039 643 I CA -0.569 60.717 61.300 -0.023 0.000 1.074 643 I CB 1.517 39.554 38.000 0.062 0.000 1.228 643 I HN 0.257 nan 8.210 nan 0.000 0.436 644 R N 6.582 127.083 120.500 0.001 0.000 2.494 644 R HA 0.668 5.003 4.340 -0.007 0.000 0.305 644 R C -0.919 175.334 176.300 -0.077 0.000 0.959 644 R CA -0.735 55.313 56.100 -0.087 0.000 0.864 644 R CB 2.500 32.734 30.300 -0.110 0.000 1.159 644 R HN 0.529 nan 8.270 nan 0.000 0.446 645 I N 3.276 123.753 120.570 -0.154 0.000 2.371 645 I HA 0.235 4.401 4.170 -0.007 0.000 0.282 645 I C -0.733 175.339 176.117 -0.075 0.000 1.031 645 I CA -0.594 60.691 61.300 -0.026 0.000 1.180 645 I CB 0.647 38.651 38.000 0.005 0.000 1.336 645 I HN 0.381 nan 8.210 nan 0.000 0.467 646 W N 5.208 126.575 121.300 0.112 0.000 2.261 646 W HA 0.585 5.242 4.660 -0.006 0.000 0.323 646 W C 1.121 177.733 176.519 0.156 0.000 1.243 646 W CA 0.442 57.869 57.345 0.137 0.000 1.210 646 W CB 0.367 29.890 29.460 0.106 0.000 1.149 646 W HN 0.726 nan 8.180 nan 0.000 0.562 647 G N 3.081 112.162 108.800 0.467 0.000 2.960 647 G HA2 -0.192 3.764 3.960 -0.007 0.000 0.267 647 G HA3 -0.192 3.764 3.960 -0.007 0.000 0.267 647 G C -2.614 172.439 174.900 0.254 0.000 1.492 647 G CA -1.145 44.236 45.100 0.468 0.000 0.953 647 G HN 0.453 nan 8.290 nan 0.000 0.555 648 P HA 0.502 nan 4.420 nan 0.000 0.292 648 P C 0.204 177.555 177.300 0.085 0.000 1.287 648 P CA -0.547 62.613 63.100 0.100 0.000 0.800 648 P CB 1.144 32.884 31.700 0.066 0.000 0.945 649 L N 3.061 124.317 121.223 0.055 0.000 2.453 649 L HA 0.168 4.504 4.340 -0.007 0.000 0.261 649 L C 2.059 178.944 176.870 0.026 0.000 1.179 649 L CA -0.247 54.619 54.840 0.043 0.000 0.813 649 L CB 0.252 42.338 42.059 0.045 0.000 1.110 649 L HN 0.377 nan 8.230 nan 0.000 0.466 650 Q N 0.429 120.240 119.800 0.020 0.000 2.435 650 Q HA -0.008 4.328 4.340 -0.007 0.000 0.207 650 Q C 0.024 176.025 176.000 0.002 0.000 0.956 650 Q CA 0.747 56.556 55.803 0.009 0.000 0.917 650 Q CB 0.378 29.118 28.738 0.004 0.000 0.997 650 Q HN 0.508 nan 8.270 nan 0.000 0.497 651 E N 0.007 120.208 120.200 0.002 0.000 2.413 651 E HA 0.140 4.486 4.350 -0.007 0.000 0.277 651 E C -1.450 175.129 176.600 -0.035 0.000 0.958 651 E CA -0.769 55.621 56.400 -0.016 0.000 0.779 651 E CB 1.542 31.235 29.700 -0.012 0.000 1.278 651 E HN -0.130 nan 8.360 nan 0.000 0.456 652 D N 0.574 120.938 120.400 -0.060 0.000 2.419 652 D HA 0.324 4.959 4.640 -0.007 0.000 0.236 652 D C -0.875 175.359 176.300 -0.110 0.000 1.165 652 D CA 0.649 54.595 54.000 -0.090 0.000 0.882 652 D CB 1.083 41.821 40.800 -0.102 0.000 1.201 652 D HN 0.439 nan 8.370 nan 0.000 0.443 653 A N 1.750 124.484 122.820 -0.143 0.000 2.353 653 A HA 0.355 4.671 4.320 -0.007 0.000 0.299 653 A C -1.036 176.407 177.584 -0.236 0.000 1.089 653 A CA -0.824 51.110 52.037 -0.171 0.000 0.736 653 A CB 1.009 19.929 19.000 -0.132 0.000 1.195 653 A HN 0.290 nan 8.150 nan 0.000 0.447 654 D N 2.550 122.793 120.400 -0.263 0.000 2.316 654 D HA 0.350 4.986 4.640 -0.007 0.000 0.245 654 D C -0.099 175.992 176.300 -0.349 0.000 1.171 654 D CA 0.173 53.987 54.000 -0.309 0.000 0.856 654 D CB 0.925 41.553 40.800 -0.287 0.000 1.090 654 D HN 0.309 nan 8.370 nan 0.000 0.476 655 I N 3.717 123.993 120.570 -0.490 0.000 2.307 655 I HA 0.163 4.328 4.170 -0.007 0.000 0.289 655 I C 0.523 176.143 176.117 -0.827 0.000 1.021 655 I CA -0.537 60.403 61.300 -0.599 0.000 1.224 655 I CB 0.530 38.071 38.000 -0.766 0.000 1.376 655 I HN 0.320 nan 8.210 nan 0.000 0.470 656 Q N 5.153 124.766 119.800 -0.312 0.000 2.433 656 Q HA 0.803 5.139 4.340 -0.007 0.000 0.279 656 Q C -1.571 174.663 176.000 0.389 0.000 1.105 656 Q CA -0.884 54.908 55.803 -0.019 0.000 0.815 656 Q CB 3.181 31.968 28.738 0.082 0.000 1.403 656 Q HN 0.323 nan 8.270 nan 0.000 0.435 657 V N 1.648 121.855 119.914 0.489 0.000 2.667 657 V HA 0.487 4.602 4.120 -0.007 0.000 0.308 657 V C -1.801 174.457 176.094 0.273 0.000 1.048 657 V CA -0.644 61.911 62.300 0.425 0.000 0.928 657 V CB 1.694 33.723 31.823 0.343 0.000 1.004 657 V HN 0.795 nan 8.190 nan 0.000 0.444 658 Y N 6.469 126.721 120.300 -0.081 0.000 2.331 658 Y HA 0.656 5.202 4.550 -0.007 0.000 0.338 658 Y C -0.042 175.623 175.900 -0.391 0.000 0.992 658 Y CA -0.587 57.198 58.100 -0.525 0.000 1.121 658 Y CB 1.029 38.728 38.460 -1.267 0.000 1.184 658 Y HN 0.689 nan 8.280 nan 0.000 0.469 659 R N 5.454 125.401 120.500 -0.921 0.000 2.360 659 R HA 0.298 4.634 4.340 -0.007 0.000 0.318 659 R C 0.701 176.422 176.300 -0.966 0.000 0.950 659 R CA -0.677 55.022 56.100 -0.667 0.000 0.837 659 R CB 0.875 30.981 30.300 -0.323 0.000 1.165 659 R HN 0.869 nan 8.270 nan 0.000 0.458 660 R N 3.515 123.558 120.500 -0.762 0.000 2.090 660 R HA -0.003 4.332 4.340 -0.007 0.000 0.228 660 R C -0.490 175.307 176.300 -0.838 0.000 1.110 660 R CA 1.712 57.356 56.100 -0.760 0.000 0.973 660 R CB 0.045 29.994 30.300 -0.584 0.000 0.869 660 R HN 0.566 nan 8.270 nan 0.000 0.440 661 Y N -0.869 119.204 120.300 -0.378 0.000 2.429 661 Y HA 0.541 5.086 4.550 -0.007 0.000 0.342 661 Y C 0.980 176.684 175.900 -0.326 0.000 1.004 661 Y CA -1.141 56.644 58.100 -0.525 0.000 1.075 661 Y CB 1.867 39.830 38.460 -0.829 0.000 1.214 661 Y HN 0.142 nan 8.280 nan 0.000 0.455 662 G N 0.931 109.694 108.800 -0.062 0.000 2.683 662 G HA2 0.017 3.973 3.960 -0.007 0.000 0.260 662 G HA3 0.017 3.973 3.960 -0.007 0.000 0.260 662 G C 0.710 175.660 174.900 0.083 0.000 1.238 662 G CA -0.455 44.657 45.100 0.019 0.000 0.934 662 G HN 0.804 nan 8.290 nan 0.000 0.534 663 E N 0.210 120.438 120.200 0.047 0.000 2.472 663 E HA -0.148 4.198 4.350 -0.007 0.000 0.200 663 E C 1.102 177.737 176.600 0.059 0.000 1.046 663 E CA 0.980 57.401 56.400 0.034 0.000 0.871 663 E CB -0.024 29.674 29.700 -0.003 0.000 0.806 663 E HN 0.669 nan 8.360 nan 0.000 0.533 664 E N 0.140 120.410 120.200 0.117 0.000 2.403 664 E HA -0.056 4.289 4.350 -0.007 0.000 0.188 664 E C -0.081 176.518 176.600 -0.001 0.000 1.056 664 E CA -0.263 56.168 56.400 0.052 0.000 0.892 664 E CB -0.521 29.195 29.700 0.026 0.000 1.049 664 E HN 0.299 nan 8.360 nan 0.000 0.465 665 Y N 0.402 120.644 120.300 -0.097 0.000 2.612 665 Y HA 0.395 4.941 4.550 -0.007 0.000 0.250 665 Y C 1.313 177.123 175.900 -0.151 0.000 1.175 665 Y CA 0.316 58.316 58.100 -0.166 0.000 1.205 665 Y CB 1.073 39.383 38.460 -0.252 0.000 1.201 665 Y HN 0.317 nan 8.280 nan 0.000 0.532 666 G N 0.619 109.423 108.800 0.006 0.000 2.445 666 G HA2 -0.284 3.672 3.960 -0.007 0.000 0.212 666 G HA3 -0.284 3.672 3.960 -0.007 0.000 0.212 666 G C 0.432 175.333 174.900 0.002 0.000 1.217 666 G CA 0.095 45.184 45.100 -0.017 0.000 1.002 666 G HN 0.167 nan 8.290 nan 0.000 0.574 667 N N -0.208 118.493 118.700 0.002 0.000 2.463 667 N HA 0.157 4.893 4.740 -0.007 0.000 0.183 667 N C 2.250 177.787 175.510 0.046 0.000 1.064 667 N CA 0.676 53.736 53.050 0.016 0.000 0.879 667 N CB -0.099 38.394 38.487 0.010 0.000 1.148 667 N HN 0.451 nan 8.380 nan 0.000 0.451 668 L N 1.404 122.658 121.223 0.051 0.000 2.642 668 L HA -0.028 4.308 4.340 -0.007 0.000 0.236 668 L C 1.206 178.180 176.870 0.173 0.000 1.169 668 L CA 1.115 56.025 54.840 0.115 0.000 0.851 668 L CB -0.805 41.317 42.059 0.104 0.000 0.968 668 L HN 0.284 nan 8.230 nan 0.000 0.453 669 T N -5.132 109.476 114.554 0.090 0.000 3.043 669 T HA 0.188 4.533 4.350 -0.007 0.000 0.272 669 T C 0.834 175.591 174.700 0.095 0.000 0.990 669 T CA -0.470 61.696 62.100 0.111 0.000 0.897 669 T CB 0.319 69.198 68.868 0.019 0.000 1.111 669 T HN 0.122 nan 8.240 nan 0.000 0.529 670 R N 2.079 122.617 120.500 0.065 0.000 2.457 670 R HA 0.490 4.825 4.340 -0.007 0.000 0.284 670 R C -2.948 173.374 176.300 0.037 0.000 1.024 670 R CA -2.107 54.004 56.100 0.019 0.000 1.025 670 R CB 0.372 30.664 30.300 -0.013 0.000 1.063 670 R HN 0.157 nan 8.270 nan 0.000 0.493 671 P HA 0.026 nan 4.420 nan 0.000 0.275 671 P C -0.861 176.458 177.300 0.032 0.000 1.227 671 P CA -0.042 63.084 63.100 0.043 0.000 0.781 671 P CB 0.607 32.346 31.700 0.065 0.000 0.906 672 D N 2.792 123.234 120.400 0.069 0.000 2.517 672 D HA 0.283 4.919 4.640 -0.007 0.000 0.301 672 D C -0.752 175.612 176.300 0.108 0.000 1.202 672 D CA -0.191 53.871 54.000 0.103 0.000 0.910 672 D CB -0.631 40.269 40.800 0.166 0.000 1.021 672 D HN 0.161 nan 8.370 nan 0.000 0.499 673 I N 1.820 122.421 120.570 0.052 0.000 2.331 673 I HA 0.298 4.463 4.170 -0.007 0.000 0.292 673 I C 0.369 176.533 176.117 0.078 0.000 0.998 673 I CA -0.413 60.897 61.300 0.017 0.000 1.267 673 I CB 1.640 39.549 38.000 -0.153 0.000 1.386 673 I HN 0.198 nan 8.210 nan 0.000 0.476 674 T N 3.658 118.285 114.554 0.121 0.000 2.861 674 T HA 0.743 5.089 4.350 -0.007 0.000 0.287 674 T C -0.718 174.130 174.700 0.247 0.000 1.003 674 T CA -0.688 61.479 62.100 0.111 0.000 0.977 674 T CB 1.463 70.454 68.868 0.206 0.000 0.996 674 T HN 0.366 nan 8.240 nan 0.000 0.448 675 F N -0.393 119.689 119.950 0.220 0.000 2.591 675 F HA 0.858 5.380 4.527 -0.007 0.000 0.309 675 F C -0.620 175.329 175.800 0.249 0.000 1.098 675 F CA -1.083 57.082 58.000 0.274 0.000 0.937 675 F CB 1.661 40.848 39.000 0.312 0.000 1.250 675 F HN 0.836 nan 8.300 nan 0.000 0.447 676 T N 0.704 115.566 114.554 0.514 0.000 2.912 676 T HA 0.816 5.162 4.350 -0.007 0.000 0.299 676 T C -1.354 173.554 174.700 0.346 0.000 1.052 676 T CA -0.642 61.613 62.100 0.258 0.000 0.996 676 T CB 1.995 70.903 68.868 0.068 0.000 1.070 676 T HN 1.382 nan 8.240 nan 0.000 0.465 677 Y N -0.077 120.222 120.300 -0.000 0.000 2.914 677 Y HA 0.843 5.389 4.550 -0.007 0.000 0.327 677 Y C -2.366 173.392 175.900 -0.237 0.000 1.440 677 Y CA -2.250 55.872 58.100 0.037 0.000 1.086 677 Y CB 0.742 39.267 38.460 0.108 0.000 1.544 677 Y HN 0.617 nan 8.280 nan 0.000 0.442 678 F N 0.911 120.980 119.950 0.198 0.000 2.603 678 F HA 0.661 5.183 4.527 -0.007 0.000 0.317 678 F C -0.720 175.187 175.800 0.179 0.000 1.066 678 F CA -0.818 57.217 58.000 0.058 0.000 0.941 678 F CB 2.559 41.569 39.000 0.016 0.000 1.291 678 F HN 0.635 nan 8.300 nan 0.000 0.472 679 Q N 1.737 121.695 119.800 0.263 0.000 2.389 679 Q HA 0.603 4.939 4.340 -0.007 0.000 0.277 679 Q C -3.217 172.857 176.000 0.124 0.000 1.082 679 Q CA -2.367 53.555 55.803 0.198 0.000 0.810 679 Q CB 2.888 31.741 28.738 0.191 0.000 1.374 679 Q HN 0.221 nan 8.270 nan 0.000 0.422 680 P HA -0.000 nan 4.420 nan 0.000 0.269 680 P C -1.091 176.233 177.300 0.040 0.000 1.215 680 P CA -0.019 63.107 63.100 0.044 0.000 0.780 680 P CB 0.725 32.438 31.700 0.022 0.000 0.898 681 K N 3.242 123.659 120.400 0.028 0.000 2.253 681 K HA 0.385 4.701 4.320 -0.007 0.000 0.277 681 K C -1.619 174.991 176.600 0.016 0.000 1.053 681 K CA -1.420 54.882 56.287 0.024 0.000 0.892 681 K CB -0.375 32.138 32.500 0.021 0.000 1.102 681 K HN 0.417 nan 8.250 nan 0.000 0.469 682 P HA 0.000 nan 4.420 nan 0.000 0.216 682 P CA 0.000 63.107 63.100 0.012 0.000 0.800 682 P CB 0.000 31.708 31.700 0.013 0.000 0.726