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 3ney_1_F DATA FIRST_RESID 281 DATA SEQUENCE GRKTLVLIGA SGVGRSHIKN ALLSQNPEKF VYPVPYTTRP PRXXXEDGKE DATA SEQUENCE YHFISTEEMT RNISANEFLE FGSYQGNMFG TKFETVHQIH KQNKIAILDI DATA SEQUENCE EPQTLKIVRT AELSPFIVFI APTDQGTQTE ALQQLQKDSE AIRSQYAHYF DATA SEQUENCE DLSLVNNGVD ETLKKLQEAF DQACSSPQ 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 281 G HA2 0.000 nan 3.960 nan 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G C 0.000 174.830 174.900 -0.117 0.000 0.946 281 G CA 0.000 45.016 45.100 -0.140 0.000 0.502 282 R N 0.227 120.609 120.500 -0.196 0.000 2.641 282 R HA 0.355 4.695 4.340 -0.000 0.000 0.269 282 R C 0.369 176.730 176.300 0.101 0.000 1.074 282 R CA 0.038 56.115 56.100 -0.039 0.000 1.133 282 R CB 0.916 31.200 30.300 -0.026 0.000 1.029 282 R HN 0.575 nan 8.270 nan 0.000 0.488 283 K N -0.050 120.440 120.400 0.150 0.000 2.355 283 K HA 0.151 4.471 4.320 -0.000 0.000 0.198 283 K C -0.309 176.516 176.600 0.375 0.000 1.039 283 K CA 0.416 56.776 56.287 0.122 0.000 1.075 283 K CB 0.966 33.311 32.500 -0.260 0.000 0.870 283 K HN 0.425 nan 8.250 nan 0.000 0.540 284 T N 1.000 115.820 114.554 0.443 0.000 3.105 284 T HA 0.292 4.642 4.350 -0.000 0.000 0.321 284 T C -1.902 173.057 174.700 0.431 0.000 1.135 284 T CA -0.730 61.628 62.100 0.430 0.000 1.053 284 T CB 1.871 70.968 68.868 0.382 0.000 1.133 284 T HN -0.084 nan 8.240 nan 0.000 0.463 285 L N 4.325 125.719 121.223 0.285 0.000 2.287 285 L HA 0.801 5.141 4.340 -0.000 0.000 0.287 285 L C -1.119 175.832 176.870 0.135 0.000 1.022 285 L CA -0.428 54.532 54.840 0.201 0.000 0.814 285 L CB 1.122 43.118 42.059 -0.105 0.000 1.217 285 L HN 0.482 nan 8.230 nan 0.000 0.420 286 V N 6.770 126.770 119.914 0.144 0.000 2.409 286 V HA 0.447 4.567 4.120 -0.000 0.000 0.291 286 V C -0.133 175.972 176.094 0.018 0.000 1.020 286 V CA -0.525 61.819 62.300 0.073 0.000 0.848 286 V CB 1.576 33.449 31.823 0.083 0.000 0.990 286 V HN 0.609 nan 8.190 nan 0.000 0.430 287 L N 6.101 127.308 121.223 -0.027 0.000 2.296 287 L HA 0.628 4.968 4.340 -0.000 0.000 0.286 287 L C -0.782 176.024 176.870 -0.106 0.000 1.023 287 L CA -0.506 54.284 54.840 -0.083 0.000 0.812 287 L CB 1.626 43.622 42.059 -0.105 0.000 1.223 287 L HN 0.368 nan 8.230 nan 0.000 0.421 288 I N 2.261 122.740 120.570 -0.152 0.000 2.545 288 I HA 0.832 5.002 4.170 -0.000 0.000 0.292 288 I C 0.296 176.266 176.117 -0.245 0.000 1.040 288 I CA -0.345 60.875 61.300 -0.134 0.000 1.068 288 I CB 1.617 39.585 38.000 -0.054 0.000 1.251 288 I HN 0.732 nan 8.210 nan 0.000 0.424 289 G N 3.286 111.969 108.800 -0.195 0.000 2.361 289 G HA2 0.554 4.514 3.960 -0.000 0.000 0.299 289 G HA3 0.554 4.514 3.960 -0.000 0.000 0.299 289 G C -1.107 173.707 174.900 -0.144 0.000 1.544 289 G CA -0.272 44.659 45.100 -0.282 0.000 0.860 289 G HN 0.779 nan 8.290 nan 0.000 0.610 290 A N 0.401 123.159 122.820 -0.103 0.000 2.409 290 A HA 0.659 4.979 4.320 -0.000 0.000 0.246 290 A C 1.207 178.736 177.584 -0.092 0.000 1.099 290 A CA 0.890 52.889 52.037 -0.063 0.000 0.789 290 A CB 0.216 19.202 19.000 -0.023 0.000 1.053 290 A HN 1.813 nan 8.150 nan 0.000 0.503 291 S N -0.817 114.839 115.700 -0.074 0.000 2.549 291 S HA 0.442 4.912 4.470 -0.000 0.000 0.283 291 S C 1.356 175.911 174.600 -0.075 0.000 1.320 291 S CA 0.997 59.147 58.200 -0.083 0.000 1.058 291 S CB 0.140 63.297 63.200 -0.073 0.000 0.882 291 S HN 2.322 nan 8.310 nan 0.000 0.498 292 G N 1.893 110.646 108.800 -0.079 0.000 2.176 292 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.253 292 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.253 292 G C 0.747 175.588 174.900 -0.099 0.000 0.979 292 G CA 0.487 45.540 45.100 -0.078 0.000 0.641 292 G HN 1.530 nan 8.290 nan 0.000 0.530 293 V N -2.082 117.763 119.914 -0.116 0.000 3.306 293 V HA 0.573 4.693 4.120 -0.000 0.000 0.264 293 V C 1.868 177.875 176.094 -0.145 0.000 1.149 293 V CA 1.699 63.914 62.300 -0.141 0.000 1.143 293 V CB -0.020 31.687 31.823 -0.193 0.000 0.767 293 V HN 2.218 nan 8.190 nan 0.000 0.476 294 G N 0.382 109.109 108.800 -0.122 0.000 2.183 294 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.168 294 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.168 294 G C 0.848 175.714 174.900 -0.057 0.000 1.008 294 G CA 0.347 45.387 45.100 -0.099 0.000 0.677 294 G HN 0.453 nan 8.290 nan 0.000 0.498 295 R N 0.895 121.337 120.500 -0.096 0.000 2.080 295 R HA -0.026 4.313 4.340 -0.000 0.000 0.236 295 R C 2.830 179.054 176.300 -0.126 0.000 1.137 295 R CA 2.423 58.447 56.100 -0.126 0.000 0.943 295 R CB -0.383 29.829 30.300 -0.145 0.000 0.846 295 R HN 0.414 nan 8.270 nan 0.000 0.431 296 S N -0.800 114.831 115.700 -0.114 0.000 2.399 296 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 296 S C 1.560 176.015 174.600 -0.243 0.000 1.022 296 S CA 1.346 59.423 58.200 -0.205 0.000 0.983 296 S CB -0.171 62.908 63.200 -0.201 0.000 0.803 296 S HN 0.487 nan 8.310 nan 0.000 0.480 297 H N 0.569 119.533 119.070 -0.177 0.000 2.403 297 H HA 0.260 4.816 4.556 -0.000 0.000 0.298 297 H C 1.962 177.194 175.328 -0.160 0.000 1.059 297 H CA 1.500 57.455 56.048 -0.155 0.000 1.363 297 H CB -0.185 29.503 29.762 -0.124 0.000 1.410 297 H HN 0.356 nan 8.280 nan 0.000 0.528 298 I N 0.709 121.250 120.570 -0.048 0.000 2.286 298 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 298 I C 2.501 178.509 176.117 -0.183 0.000 1.115 298 I CA 1.406 62.639 61.300 -0.112 0.000 1.392 298 I CB -0.178 37.749 38.000 -0.121 0.000 1.065 298 I HN 0.246 nan 8.210 nan 0.000 0.418 299 K N 1.032 121.300 120.400 -0.219 0.000 2.057 299 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 299 K C 1.807 178.240 176.600 -0.279 0.000 1.050 299 K CA 1.544 57.663 56.287 -0.280 0.000 0.935 299 K CB -0.120 32.188 32.500 -0.320 0.000 0.715 299 K HN 0.255 nan 8.250 nan 0.000 0.439 300 N N 1.167 119.700 118.700 -0.278 0.000 2.188 300 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 300 N C 1.784 177.191 175.510 -0.170 0.000 1.018 300 N CA 1.311 54.214 53.050 -0.246 0.000 0.858 300 N CB -0.365 37.950 38.487 -0.286 0.000 0.989 300 N HN 0.351 nan 8.380 nan 0.000 0.426 301 A N 1.529 124.260 122.820 -0.148 0.000 1.883 301 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 301 A C 2.411 179.924 177.584 -0.119 0.000 1.186 301 A CA 0.985 52.957 52.037 -0.107 0.000 0.624 301 A CB -0.847 18.102 19.000 -0.085 0.000 0.822 301 A HN 0.206 nan 8.150 nan 0.000 0.444 302 L N -0.616 120.491 121.223 -0.193 0.000 2.012 302 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 302 L C 2.649 179.441 176.870 -0.130 0.000 1.073 302 L CA 1.292 55.971 54.840 -0.268 0.000 0.748 302 L CB -0.559 41.133 42.059 -0.613 0.000 0.891 302 L HN 0.401 nan 8.230 nan 0.000 0.431 303 L N -1.246 119.903 121.223 -0.123 0.000 2.042 303 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 303 L C 2.800 179.676 176.870 0.009 0.000 1.076 303 L CA 1.406 56.239 54.840 -0.011 0.000 0.749 303 L CB -0.542 41.486 42.059 -0.051 0.000 0.893 303 L HN 0.239 nan 8.230 nan 0.000 0.432 304 S N -0.955 114.726 115.700 -0.032 0.000 2.402 304 S HA -0.245 4.225 4.470 -0.000 0.000 0.229 304 S C 1.905 176.507 174.600 0.005 0.000 1.021 304 S CA 1.608 59.796 58.200 -0.020 0.000 0.974 304 S CB -0.016 63.160 63.200 -0.040 0.000 0.800 304 S HN 0.495 nan 8.310 nan 0.000 0.484 305 Q N -0.023 119.786 119.800 0.014 0.000 2.259 305 Q HA 0.156 4.496 4.340 -0.000 0.000 0.201 305 Q C 0.002 176.043 176.000 0.069 0.000 0.938 305 Q CA 0.735 56.557 55.803 0.031 0.000 0.872 305 Q CB 0.128 28.878 28.738 0.019 0.000 0.971 305 Q HN 0.454 nan 8.270 nan 0.000 0.494 306 N N 1.408 120.185 118.700 0.128 0.000 2.757 306 N HA 0.194 4.934 4.740 -0.000 0.000 0.296 306 N C -2.323 173.277 175.510 0.150 0.000 1.874 306 N CA -1.180 51.965 53.050 0.158 0.000 0.885 306 N CB 1.646 40.302 38.487 0.281 0.000 1.242 306 N HN 0.219 nan 8.380 nan 0.000 0.488 307 P HA -0.069 nan 4.420 nan 0.000 0.230 307 P C 0.518 177.846 177.300 0.048 0.000 1.158 307 P CA 1.007 64.149 63.100 0.070 0.000 0.769 307 P CB 0.475 32.198 31.700 0.039 0.000 0.807 308 E N -0.470 119.744 120.200 0.022 0.000 2.415 308 E HA 0.032 4.382 4.350 -0.000 0.000 0.197 308 E C 1.911 178.482 176.600 -0.048 0.000 1.007 308 E CA 0.260 56.658 56.400 -0.005 0.000 0.890 308 E CB -0.159 29.537 29.700 -0.008 0.000 0.891 308 E HN 0.438 nan 8.360 nan 0.000 0.496 309 K N -0.943 119.391 120.400 -0.111 0.000 2.244 309 K HA 0.152 4.472 4.320 -0.000 0.000 0.200 309 K C -0.376 175.970 176.600 -0.423 0.000 1.052 309 K CA 0.448 56.542 56.287 -0.321 0.000 0.980 309 K CB 0.335 32.506 32.500 -0.549 0.000 0.838 309 K HN 0.130 nan 8.250 nan 0.000 0.481 310 F N 0.668 120.625 119.950 0.012 0.000 2.469 310 F HA 0.393 4.919 4.527 -0.000 0.000 0.332 310 F C -0.474 175.334 175.800 0.013 0.000 1.103 310 F CA -0.944 57.057 58.000 0.003 0.000 0.979 310 F CB 1.982 40.962 39.000 -0.034 0.000 1.137 310 F HN -0.372 nan 8.300 nan 0.000 0.463 311 V N 2.742 122.792 119.914 0.225 0.000 2.709 311 V HA 0.283 4.403 4.120 -0.000 0.000 0.308 311 V C -1.509 174.676 176.094 0.152 0.000 1.062 311 V CA -1.120 61.267 62.300 0.144 0.000 0.901 311 V CB 2.105 33.972 31.823 0.074 0.000 1.003 311 V HN 0.576 nan 8.190 nan 0.000 0.425 312 Y N 7.147 127.440 120.300 -0.011 0.000 2.353 312 Y HA 0.602 5.152 4.550 -0.000 0.000 0.340 312 Y C -2.160 173.707 175.900 -0.056 0.000 0.972 312 Y CA -2.817 55.253 58.100 -0.049 0.000 1.157 312 Y CB 1.642 40.050 38.460 -0.087 0.000 1.157 312 Y HN 0.467 nan 8.280 nan 0.000 0.495 313 P HA 0.030 nan 4.420 nan 0.000 0.271 313 P C -0.681 176.279 177.300 -0.565 0.000 1.226 313 P CA 0.073 62.923 63.100 -0.417 0.000 0.765 313 P CB 1.133 32.642 31.700 -0.318 0.000 0.835 314 V N 7.244 126.993 119.914 -0.274 0.000 2.446 314 V HA 0.098 4.218 4.120 -0.000 0.000 0.276 314 V C -1.396 174.595 176.094 -0.173 0.000 1.030 314 V CA -0.964 61.173 62.300 -0.272 0.000 1.033 314 V CB 0.224 31.857 31.823 -0.316 0.000 0.993 314 V HN 0.613 nan 8.190 nan 0.000 0.477 315 P HA 0.274 nan 4.420 nan 0.000 0.276 315 P C -1.180 176.204 177.300 0.141 0.000 1.261 315 P CA -0.405 62.756 63.100 0.101 0.000 0.800 315 P CB 0.738 32.539 31.700 0.168 0.000 1.066 316 Y N -1.023 119.427 120.300 0.251 0.000 2.387 316 Y HA 0.547 5.097 4.550 -0.000 0.000 0.330 316 Y C 1.169 177.093 175.900 0.040 0.000 1.133 316 Y CA 0.152 58.370 58.100 0.196 0.000 1.152 316 Y CB 2.018 40.650 38.460 0.287 0.000 1.215 316 Y HN 0.261 nan 8.280 nan 0.000 0.466 317 T N -0.257 114.285 114.554 -0.020 0.000 2.923 317 T HA 0.211 4.561 4.350 -0.000 0.000 0.311 317 T C 0.517 175.088 174.700 -0.215 0.000 1.183 317 T CA -0.261 61.612 62.100 -0.379 0.000 1.020 317 T CB 1.044 69.392 68.868 -0.867 0.000 1.165 317 T HN 0.751 nan 8.240 nan 0.000 0.482 318 T N 0.612 114.995 114.554 -0.285 0.000 3.100 318 T HA 0.227 4.576 4.350 -0.000 0.000 0.253 318 T C 0.945 175.578 174.700 -0.112 0.000 1.118 318 T CA -0.135 61.887 62.100 -0.129 0.000 1.058 318 T CB -0.083 68.716 68.868 -0.115 0.000 0.953 318 T HN 0.535 nan 8.240 nan 0.000 0.515 319 R N 2.688 123.057 120.500 -0.219 0.000 2.538 319 R HA 0.149 4.489 4.340 -0.000 0.000 0.282 319 R C -2.648 173.677 176.300 0.042 0.000 1.009 319 R CA -1.351 54.692 56.100 -0.096 0.000 1.063 319 R CB 0.034 30.260 30.300 -0.123 0.000 0.945 319 R HN 0.161 nan 8.270 nan 0.000 0.414 320 P HA 0.110 nan 4.420 nan 0.000 0.271 320 P C -2.374 174.821 177.300 -0.174 0.000 1.216 320 P CA -1.060 62.000 63.100 -0.068 0.000 0.771 320 P CB 0.411 32.073 31.700 -0.063 0.000 0.864 321 P HA 0.101 nan 4.420 nan 0.000 0.272 321 P C -0.109 176.995 177.300 -0.327 0.000 1.223 321 P CA -0.090 62.532 63.100 -0.797 0.000 0.784 321 P CB 0.793 31.683 31.700 -1.351 0.000 0.923 327 D N 2.024 122.567 120.400 0.238 0.000 2.417 327 D HA 0.349 4.989 4.640 -0.000 0.000 0.250 327 D C 0.985 177.331 176.300 0.077 0.000 1.166 327 D CA 2.078 56.255 54.000 0.295 0.000 0.881 327 D CB 0.788 41.759 40.800 0.284 0.000 1.164 327 D HN 0.744 nan 8.370 nan 0.000 0.467 328 G N 2.173 110.896 108.800 -0.129 0.000 2.157 328 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.239 328 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.239 328 G C 0.927 175.665 174.900 -0.270 0.000 0.982 328 G CA 0.700 45.604 45.100 -0.326 0.000 0.650 328 G HN 0.633 nan 8.290 nan 0.000 0.527 329 K N -0.485 119.805 120.400 -0.184 0.000 2.313 329 K HA 0.282 4.602 4.320 -0.000 0.000 0.215 329 K C 2.514 179.009 176.600 -0.175 0.000 1.109 329 K CA 1.637 57.851 56.287 -0.121 0.000 0.895 329 K CB -0.314 32.166 32.500 -0.033 0.000 1.234 329 K HN 0.483 nan 8.250 nan 0.000 0.463 330 E N -1.414 118.685 120.200 -0.168 0.000 2.251 330 E HA 0.311 4.660 4.350 -0.000 0.000 0.194 330 E C -0.260 175.912 176.600 -0.713 0.000 0.964 330 E CA 0.215 56.428 56.400 -0.311 0.000 0.868 330 E CB 0.067 29.717 29.700 -0.083 0.000 0.828 330 E HN 0.616 nan 8.360 nan 0.000 0.481 331 Y N -1.079 118.976 120.300 -0.407 0.000 2.592 331 Y HA 0.462 5.012 4.550 -0.000 0.000 0.334 331 Y C -0.716 174.629 175.900 -0.925 0.000 1.136 331 Y CA -1.430 56.255 58.100 -0.692 0.000 1.042 331 Y CB 1.488 39.376 38.460 -0.953 0.000 1.325 331 Y HN 0.066 nan 8.280 nan 0.000 0.457 332 H N 1.775 120.517 119.070 -0.547 0.000 2.652 332 H HA 0.386 4.942 4.556 -0.000 0.000 0.298 332 H C -1.319 173.776 175.328 -0.389 0.000 1.076 332 H CA -0.303 55.422 56.048 -0.538 0.000 1.360 332 H CB 0.425 29.558 29.762 -1.049 0.000 1.421 332 H HN 0.311 nan 8.280 nan 0.000 0.464 333 F N 5.025 125.036 119.950 0.102 0.000 2.404 333 F HA 0.275 4.802 4.527 -0.000 0.000 0.358 333 F C 0.486 176.345 175.800 0.098 0.000 1.120 333 F CA -0.716 57.325 58.000 0.069 0.000 1.144 333 F CB 0.245 39.265 39.000 0.034 0.000 1.133 333 F HN 0.396 nan 8.300 nan 0.000 0.495 334 I N -0.776 119.937 120.570 0.239 0.000 3.108 334 I HA 0.733 4.903 4.170 -0.000 0.000 0.312 334 I C -0.131 176.054 176.117 0.113 0.000 1.095 334 I CA -1.168 60.245 61.300 0.188 0.000 1.000 334 I CB 2.015 40.151 38.000 0.226 0.000 1.229 334 I HN 0.413 nan 8.210 nan 0.000 0.454 335 S N 0.366 116.115 115.700 0.082 0.000 2.600 335 S HA 0.143 4.613 4.470 -0.000 0.000 0.265 335 S C 1.176 175.792 174.600 0.027 0.000 1.325 335 S CA 0.120 58.346 58.200 0.044 0.000 1.002 335 S CB 0.993 64.214 63.200 0.034 0.000 0.921 335 S HN 0.892 nan 8.310 nan 0.000 0.554 336 T N -2.456 112.102 114.554 0.007 0.000 2.962 336 T HA -0.075 4.275 4.350 -0.000 0.000 0.270 336 T C 1.511 176.210 174.700 -0.003 0.000 1.088 336 T CA 1.083 63.180 62.100 -0.006 0.000 1.127 336 T CB -0.500 68.361 68.868 -0.011 0.000 0.883 336 T HN 0.628 nan 8.240 nan 0.000 0.493 337 E N 1.247 121.449 120.200 0.004 0.000 2.076 337 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 337 E C 2.140 178.742 176.600 0.004 0.000 0.979 337 E CA 1.252 57.653 56.400 0.002 0.000 0.807 337 E CB -0.373 29.329 29.700 0.003 0.000 0.761 337 E HN 0.896 nan 8.360 nan 0.000 0.454 338 E N -0.443 119.766 120.200 0.014 0.000 2.051 338 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 338 E C 2.146 178.758 176.600 0.021 0.000 0.991 338 E CA 1.789 58.198 56.400 0.016 0.000 0.799 338 E CB -0.359 29.363 29.700 0.037 0.000 0.748 338 E HN 0.371 nan 8.360 nan 0.000 0.449 339 M N 0.350 119.971 119.600 0.035 0.000 2.108 339 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 339 M C 2.076 178.381 176.300 0.009 0.000 1.066 339 M CA 2.061 57.388 55.300 0.045 0.000 1.107 339 M CB -0.559 32.033 32.600 -0.013 0.000 1.356 339 M HN 0.085 nan 8.290 nan 0.000 0.406 340 T N 0.500 115.042 114.554 -0.020 0.000 2.746 340 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 340 T C 1.880 176.560 174.700 -0.033 0.000 1.039 340 T CA 1.568 63.645 62.100 -0.038 0.000 1.142 340 T CB -0.237 68.616 68.868 -0.024 0.000 0.866 340 T HN 0.446 nan 8.240 nan 0.000 0.444 341 R N 1.140 121.626 120.500 -0.022 0.000 2.070 341 R HA -0.041 4.299 4.340 -0.000 0.000 0.233 341 R C 2.455 178.728 176.300 -0.045 0.000 1.137 341 R CA 1.390 57.472 56.100 -0.031 0.000 0.945 341 R CB -0.410 29.872 30.300 -0.030 0.000 0.845 341 R HN 0.330 nan 8.270 nan 0.000 0.430 342 N N 1.081 119.754 118.700 -0.045 0.000 2.061 342 N HA -0.172 4.568 4.740 -0.000 0.000 0.193 342 N C 1.891 177.372 175.510 -0.049 0.000 1.030 342 N CA 1.338 54.324 53.050 -0.108 0.000 0.856 342 N CB -0.325 38.074 38.487 -0.147 0.000 1.023 342 N HN 0.215 nan 8.380 nan 0.000 0.424 343 I N 0.707 121.298 120.570 0.035 0.000 2.226 343 I HA -0.241 3.928 4.170 -0.000 0.000 0.245 343 I C 2.122 178.185 176.117 -0.090 0.000 1.100 343 I CA 1.296 62.528 61.300 -0.113 0.000 1.374 343 I CB -0.209 37.516 38.000 -0.457 0.000 1.057 343 I HN 0.199 nan 8.210 nan 0.000 0.413 344 S N 0.521 116.185 115.700 -0.060 0.000 2.501 344 S HA 0.149 4.619 4.470 -0.000 0.000 0.220 344 S C 1.791 176.383 174.600 -0.014 0.000 0.997 344 S CA 0.332 58.516 58.200 -0.026 0.000 0.919 344 S CB -0.025 63.163 63.200 -0.020 0.000 0.778 344 S HN 0.307 nan 8.310 nan 0.000 0.523 345 A N 1.896 124.697 122.820 -0.032 0.000 2.276 345 A HA 0.268 4.588 4.320 -0.000 0.000 0.212 345 A C 0.735 178.309 177.584 -0.017 0.000 1.230 345 A CA -0.247 51.769 52.037 -0.035 0.000 0.844 345 A CB -0.821 18.140 19.000 -0.064 0.000 0.860 345 A HN 0.514 nan 8.150 nan 0.000 0.486 346 N N 0.192 118.906 118.700 0.024 0.000 2.714 346 N HA -0.166 4.574 4.740 -0.000 0.000 0.252 346 N C 0.293 175.887 175.510 0.140 0.000 1.014 346 N CA 1.221 54.337 53.050 0.109 0.000 0.735 346 N CB -0.843 37.704 38.487 0.101 0.000 0.924 346 N HN 0.793 nan 8.380 nan 0.000 0.540 347 E N -1.106 119.086 120.200 -0.012 0.000 2.474 347 E HA 0.050 4.400 4.350 -0.000 0.000 0.194 347 E C -0.248 176.180 176.600 -0.288 0.000 1.041 347 E CA 0.281 56.588 56.400 -0.155 0.000 0.874 347 E CB 0.234 29.678 29.700 -0.427 0.000 0.914 347 E HN 0.233 nan 8.360 nan 0.000 0.498 348 F N 0.776 120.758 119.950 0.053 0.000 2.427 348 F HA 0.151 4.678 4.527 -0.000 0.000 0.346 348 F C 0.947 176.490 175.800 -0.427 0.000 1.120 348 F CA -0.743 57.183 58.000 -0.124 0.000 1.033 348 F CB 1.260 40.270 39.000 0.017 0.000 1.126 348 F HN -0.125 nan 8.300 nan 0.000 0.462 349 L N 1.484 122.153 121.223 -0.923 0.000 2.083 349 L HA 0.046 4.386 4.340 -0.000 0.000 0.209 349 L C 0.328 177.042 176.870 -0.262 0.000 1.083 349 L CA 1.864 56.028 54.840 -1.126 0.000 0.752 349 L CB -0.084 41.396 42.059 -0.965 0.000 0.899 349 L HN 0.669 nan 8.230 nan 0.000 0.433 350 E N -1.296 118.876 120.200 -0.047 0.000 2.354 350 E HA 0.411 4.761 4.350 -0.000 0.000 0.283 350 E C -1.600 175.064 176.600 0.107 0.000 0.938 350 E CA -0.679 55.718 56.400 -0.006 0.000 0.777 350 E CB 1.391 31.050 29.700 -0.069 0.000 1.222 350 E HN 0.085 nan 8.360 nan 0.000 0.423 351 F N 0.882 120.772 119.950 -0.099 0.000 2.686 351 F HA 0.926 5.453 4.527 -0.000 0.000 0.311 351 F C -0.439 175.312 175.800 -0.082 0.000 1.128 351 F CA -0.233 57.652 58.000 -0.192 0.000 0.946 351 F CB 1.550 40.291 39.000 -0.431 0.000 1.336 351 F HN 0.578 nan 8.300 nan 0.000 0.457 352 G N 0.214 109.042 108.800 0.046 0.000 2.349 352 G HA2 0.488 4.448 3.960 -0.000 0.000 0.294 352 G HA3 0.488 4.448 3.960 -0.000 0.000 0.294 352 G C -2.184 172.825 174.900 0.182 0.000 1.380 352 G CA -0.899 44.210 45.100 0.014 0.000 0.811 352 G HN 0.760 nan 8.290 nan 0.000 0.519 353 S N -0.718 115.082 115.700 0.168 0.000 2.472 353 S HA 0.705 5.175 4.470 -0.000 0.000 0.303 353 S C -1.676 173.103 174.600 0.297 0.000 1.099 353 S CA -0.357 57.981 58.200 0.230 0.000 1.077 353 S CB 1.345 64.627 63.200 0.137 0.000 1.031 353 S HN 0.700 nan 8.310 nan 0.000 0.487 354 Y N 2.199 122.640 120.300 0.235 0.000 2.361 354 Y HA 0.288 4.838 4.550 -0.000 0.000 0.328 354 Y C -0.074 175.926 175.900 0.167 0.000 1.044 354 Y CA -0.720 57.450 58.100 0.116 0.000 1.085 354 Y CB 0.819 39.206 38.460 -0.122 0.000 1.194 354 Y HN 0.837 nan 8.280 nan 0.000 0.438 355 Q N 4.480 124.014 119.800 -0.443 0.000 2.434 355 Q HA -0.246 4.094 4.340 -0.000 0.000 0.299 355 Q C 1.031 176.967 176.000 -0.106 0.000 1.286 355 Q CA 1.335 56.923 55.803 -0.357 0.000 0.872 355 Q CB -1.455 26.957 28.738 -0.545 0.000 1.193 355 Q HN 1.414 nan 8.270 nan 0.000 0.466 356 G N -0.974 107.810 108.800 -0.028 0.000 2.148 356 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.254 356 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.254 356 G C -0.120 174.794 174.900 0.024 0.000 0.981 356 G CA 0.249 45.351 45.100 0.003 0.000 0.670 356 G HN 0.417 nan 8.290 nan 0.000 0.528 357 N N -0.823 117.926 118.700 0.081 0.000 2.312 357 N HA 0.693 5.433 4.740 -0.000 0.000 0.296 357 N C -0.608 174.906 175.510 0.007 0.000 1.193 357 N CA -0.693 52.352 53.050 -0.009 0.000 0.773 357 N CB 1.537 39.957 38.487 -0.112 0.000 1.435 357 N HN 0.163 nan 8.380 nan 0.000 0.484 358 M N 1.088 120.576 119.600 -0.188 0.000 2.300 358 M HA 0.533 5.013 4.480 -0.000 0.000 0.348 358 M C -1.669 174.399 176.300 -0.387 0.000 1.151 358 M CA -0.098 55.141 55.300 -0.101 0.000 1.046 358 M CB 0.512 33.064 32.600 -0.079 0.000 1.647 358 M HN 0.416 nan 8.290 nan 0.000 0.451 359 F N 1.929 121.873 119.950 -0.009 0.000 2.565 359 F HA 0.868 5.394 4.527 -0.000 0.000 0.313 359 F C 0.422 176.171 175.800 -0.084 0.000 1.091 359 F CA -0.582 57.414 58.000 -0.007 0.000 0.915 359 F CB 2.530 41.555 39.000 0.042 0.000 1.208 359 F HN 0.636 nan 8.300 nan 0.000 0.453 360 G N 0.251 109.095 108.800 0.073 0.000 2.601 360 G HA2 0.526 4.486 3.960 -0.000 0.000 0.291 360 G HA3 0.526 4.486 3.960 -0.000 0.000 0.291 360 G C -1.936 173.134 174.900 0.282 0.000 1.456 360 G CA -0.793 44.287 45.100 -0.034 0.000 0.804 360 G HN 0.455 nan 8.290 nan 0.000 0.499 361 T N 1.683 116.414 114.554 0.296 0.000 2.770 361 T HA 0.420 4.770 4.350 -0.000 0.000 0.283 361 T C 0.048 174.867 174.700 0.199 0.000 0.988 361 T CA -0.510 61.729 62.100 0.232 0.000 0.957 361 T CB 1.226 70.099 68.868 0.008 0.000 0.930 361 T HN 0.370 nan 8.240 nan 0.000 0.443 362 K N 2.684 123.148 120.400 0.107 0.000 2.322 362 K HA 0.234 4.554 4.320 -0.000 0.000 0.283 362 K C 0.558 177.035 176.600 -0.205 0.000 1.042 362 K CA -0.348 55.818 56.287 -0.201 0.000 0.958 362 K CB 0.623 32.943 32.500 -0.301 0.000 0.984 362 K HN 0.452 nan 8.250 nan 0.000 0.473 363 F N 2.218 122.072 119.950 -0.161 0.000 2.063 363 F HA -0.334 4.193 4.527 -0.000 0.000 0.298 363 F C 2.925 178.486 175.800 -0.399 0.000 1.109 363 F CA 2.393 60.227 58.000 -0.275 0.000 1.212 363 F CB -0.888 38.039 39.000 -0.122 0.000 0.973 363 F HN 0.845 nan 8.300 nan 0.000 0.480 364 E N -0.205 120.007 120.200 0.020 0.000 2.130 364 E HA -0.233 4.116 4.350 -0.000 0.000 0.196 364 E C 2.006 178.601 176.600 -0.010 0.000 0.998 364 E CA 2.056 58.491 56.400 0.059 0.000 0.806 364 E CB -1.655 28.062 29.700 0.028 0.000 0.738 364 E HN 0.482 nan 8.360 nan 0.000 0.459 365 T N 0.267 114.791 114.554 -0.049 0.000 2.746 365 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 365 T C 2.191 176.826 174.700 -0.108 0.000 1.039 365 T CA 1.468 63.546 62.100 -0.036 0.000 1.142 365 T CB -0.241 68.637 68.868 0.016 0.000 0.866 365 T HN 0.313 nan 8.240 nan 0.000 0.444 366 V N 1.330 121.121 119.914 -0.206 0.000 2.515 366 V HA -0.152 3.968 4.120 -0.000 0.000 0.250 366 V C 2.415 178.327 176.094 -0.303 0.000 1.058 366 V CA 1.429 63.549 62.300 -0.300 0.000 1.064 366 V CB -0.685 30.956 31.823 -0.303 0.000 0.675 366 V HN 0.553 nan 8.190 nan 0.000 0.461 367 H N -0.252 118.800 119.070 -0.030 0.000 2.389 367 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 367 H C 2.505 177.847 175.328 0.023 0.000 1.081 367 H CA 1.482 57.551 56.048 0.035 0.000 1.345 367 H CB -0.517 29.291 29.762 0.075 0.000 1.393 367 H HN 0.436 nan 8.280 nan 0.000 0.520 368 Q N 0.295 120.158 119.800 0.106 0.000 2.124 368 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 368 Q C 2.809 178.837 176.000 0.047 0.000 0.977 368 Q CA 1.027 56.872 55.803 0.070 0.000 0.850 368 Q CB -0.458 28.306 28.738 0.043 0.000 0.901 368 Q HN 0.569 nan 8.270 nan 0.000 0.429 369 I N -0.549 120.012 120.570 -0.014 0.000 2.179 369 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 369 I C 2.281 178.447 176.117 0.082 0.000 1.088 369 I CA 1.720 63.012 61.300 -0.014 0.000 1.357 369 I CB -0.394 37.545 38.000 -0.101 0.000 1.051 369 I HN 0.463 nan 8.210 nan 0.000 0.409 370 H N 0.089 119.216 119.070 0.095 0.000 2.423 370 H HA -0.175 4.381 4.556 -0.000 0.000 0.297 370 H C 2.234 177.605 175.328 0.072 0.000 1.075 370 H CA 1.020 57.125 56.048 0.095 0.000 1.342 370 H CB 0.077 29.920 29.762 0.134 0.000 1.395 370 H HN 0.212 nan 8.280 nan 0.000 0.530 371 K N 1.287 121.803 120.400 0.192 0.000 2.063 371 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 371 K C 1.631 178.281 176.600 0.083 0.000 1.048 371 K CA 1.538 57.893 56.287 0.114 0.000 0.928 371 K CB 0.104 32.658 32.500 0.090 0.000 0.713 371 K HN 0.349 nan 8.250 nan 0.000 0.442 372 Q N 0.255 120.103 119.800 0.080 0.000 2.466 372 Q HA 0.022 4.362 4.340 -0.000 0.000 0.210 372 Q C -0.644 175.390 176.000 0.055 0.000 0.961 372 Q CA 0.399 56.235 55.803 0.056 0.000 0.953 372 Q CB -0.054 28.712 28.738 0.046 0.000 1.011 372 Q HN 0.437 nan 8.270 nan 0.000 0.516 373 N N 0.407 119.154 118.700 0.077 0.000 2.740 373 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 373 N C -1.155 174.390 175.510 0.058 0.000 1.062 373 N CA 0.711 53.800 53.050 0.065 0.000 0.704 373 N CB -0.687 37.818 38.487 0.032 0.000 0.968 373 N HN 0.199 nan 8.380 nan 0.000 0.547 374 K N 0.033 120.489 120.400 0.093 0.000 2.245 374 K HA 0.579 4.899 4.320 -0.000 0.000 0.234 374 K C 0.055 176.747 176.600 0.154 0.000 1.021 374 K CA -0.897 55.428 56.287 0.063 0.000 0.898 374 K CB 1.441 33.963 32.500 0.038 0.000 1.163 374 K HN -0.056 nan 8.250 nan 0.000 0.459 375 I N 1.817 122.438 120.570 0.085 0.000 2.331 375 I HA 0.233 4.403 4.170 -0.000 0.000 0.292 375 I C 0.092 176.361 176.117 0.253 0.000 0.998 375 I CA -0.555 60.870 61.300 0.209 0.000 1.267 375 I CB 1.006 39.075 38.000 0.115 0.000 1.386 375 I HN 0.640 nan 8.210 nan 0.000 0.476 376 A N 7.976 130.949 122.820 0.255 0.000 2.328 376 A HA 0.648 4.968 4.320 -0.000 0.000 0.284 376 A C -0.128 177.558 177.584 0.169 0.000 1.160 376 A CA -0.381 51.730 52.037 0.122 0.000 0.818 376 A CB 0.237 19.206 19.000 -0.051 0.000 1.087 376 A HN 0.667 nan 8.150 nan 0.000 0.504 377 I N 3.080 123.734 120.570 0.140 0.000 2.321 377 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 377 I C -0.614 175.573 176.117 0.116 0.000 0.998 377 I CA -0.058 61.305 61.300 0.104 0.000 1.227 377 I CB 1.148 39.177 38.000 0.049 0.000 1.368 377 I HN 0.455 nan 8.210 nan 0.000 0.466 378 L N 5.783 127.052 121.223 0.076 0.000 2.319 378 L HA 0.419 4.759 4.340 -0.000 0.000 0.281 378 L C -0.994 175.903 176.870 0.046 0.000 1.005 378 L CA -0.739 54.130 54.840 0.048 0.000 0.828 378 L CB 1.492 43.560 42.059 0.016 0.000 1.227 378 L HN 0.477 nan 8.230 nan 0.000 0.415 379 D N 5.349 125.799 120.400 0.083 0.000 2.479 379 D HA 0.367 5.007 4.640 -0.000 0.000 0.218 379 D C 0.061 176.350 176.300 -0.018 0.000 1.131 379 D CA 0.064 54.074 54.000 0.015 0.000 0.916 379 D CB 0.831 41.641 40.800 0.018 0.000 1.022 379 D HN 0.387 nan 8.370 nan 0.000 0.515 380 I N -2.368 118.173 120.570 -0.049 0.000 2.863 380 I HA 0.521 4.691 4.170 -0.000 0.000 0.311 380 I C 0.256 176.309 176.117 -0.107 0.000 1.026 380 I CA -0.991 60.264 61.300 -0.074 0.000 1.077 380 I CB 1.889 39.845 38.000 -0.075 0.000 1.262 380 I HN -0.221 nan 8.210 nan 0.000 0.461 381 E N 2.898 123.023 120.200 -0.125 0.000 2.373 381 E HA 0.219 4.569 4.350 -0.000 0.000 0.263 381 E C -1.879 174.584 176.600 -0.229 0.000 1.073 381 E CA -1.812 54.496 56.400 -0.154 0.000 0.894 381 E CB 0.913 30.530 29.700 -0.138 0.000 1.008 381 E HN 0.446 nan 8.360 nan 0.000 0.420 382 P HA -0.173 nan 4.420 nan 0.000 0.220 382 P C 1.235 178.114 177.300 -0.703 0.000 1.148 382 P CA 1.290 63.994 63.100 -0.659 0.000 0.803 382 P CB 0.264 31.348 31.700 -1.028 0.000 0.782 383 Q N -0.938 118.643 119.800 -0.365 0.000 2.378 383 Q HA -0.031 4.309 4.340 -0.000 0.000 0.205 383 Q C 1.023 176.951 176.000 -0.119 0.000 0.954 383 Q CA 1.527 57.248 55.803 -0.137 0.000 0.901 383 Q CB -1.730 26.998 28.738 -0.018 0.000 0.981 383 Q HN 0.145 nan 8.270 nan 0.000 0.483 384 T N 1.735 116.193 114.554 -0.159 0.000 3.160 384 T HA 0.146 4.496 4.350 -0.000 0.000 0.257 384 T C 1.777 176.403 174.700 -0.123 0.000 1.147 384 T CA 0.173 62.210 62.100 -0.105 0.000 1.064 384 T CB -0.078 68.729 68.868 -0.101 0.000 0.949 384 T HN 0.179 nan 8.240 nan 0.000 0.526 385 L N 0.640 121.705 121.223 -0.263 0.000 2.093 385 L HA -0.032 4.307 4.340 -0.000 0.000 0.208 385 L C 2.490 179.203 176.870 -0.262 0.000 1.085 385 L CA 0.976 55.582 54.840 -0.390 0.000 0.755 385 L CB -0.386 41.132 42.059 -0.900 0.000 0.904 385 L HN 0.136 nan 8.230 nan 0.000 0.435 386 K N 0.546 120.859 120.400 -0.146 0.000 2.442 386 K HA -0.107 4.213 4.320 -0.000 0.000 0.198 386 K C 1.659 178.343 176.600 0.141 0.000 1.044 386 K CA 1.296 57.656 56.287 0.122 0.000 0.948 386 K CB -0.015 32.586 32.500 0.168 0.000 0.762 386 K HN 0.566 nan 8.250 nan 0.000 0.472 387 I N -2.970 117.661 120.570 0.102 0.000 4.327 387 I HA -0.001 4.169 4.170 -0.000 0.000 0.331 387 I C 1.507 177.725 176.117 0.169 0.000 1.348 387 I CA -0.108 61.282 61.300 0.151 0.000 1.152 387 I CB 0.404 38.517 38.000 0.188 0.000 1.151 387 I HN -0.196 nan 8.210 nan 0.000 0.410 388 V N -0.814 119.177 119.914 0.129 0.000 3.235 388 V HA 0.198 4.318 4.120 -0.000 0.000 0.259 388 V C 1.676 177.868 176.094 0.163 0.000 1.133 388 V CA 0.407 62.797 62.300 0.149 0.000 1.128 388 V CB -0.883 31.003 31.823 0.105 0.000 0.757 388 V HN 0.369 nan 8.190 nan 0.000 0.469 389 R N 2.637 123.237 120.500 0.167 0.000 4.164 389 R HA 0.264 4.604 4.340 -0.000 0.000 0.195 389 R C 0.176 176.570 176.300 0.157 0.000 1.712 389 R CA 0.563 56.772 56.100 0.182 0.000 1.457 389 R CB -0.557 29.891 30.300 0.246 0.000 1.387 389 R HN 0.804 nan 8.270 nan 0.000 0.785 390 T N -2.981 111.660 114.554 0.146 0.000 2.930 390 T HA 0.501 4.850 4.350 -0.000 0.000 0.290 390 T C 1.158 175.921 174.700 0.105 0.000 1.052 390 T CA -0.453 61.719 62.100 0.119 0.000 1.017 390 T CB 1.908 70.847 68.868 0.119 0.000 1.137 390 T HN 0.161 nan 8.240 nan 0.000 0.511 391 A N 0.211 123.078 122.820 0.078 0.000 1.902 391 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 391 A C 2.179 179.794 177.584 0.051 0.000 1.181 391 A CA 1.835 53.907 52.037 0.058 0.000 0.623 391 A CB -1.150 17.873 19.000 0.040 0.000 0.818 391 A HN 1.030 nan 8.150 nan 0.000 0.443 392 E N -0.206 120.031 120.200 0.061 0.000 2.097 392 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 392 E C 1.781 178.431 176.600 0.083 0.000 1.000 392 E CA 1.398 57.835 56.400 0.062 0.000 0.804 392 E CB -0.163 29.585 29.700 0.080 0.000 0.740 392 E HN 0.651 nan 8.360 nan 0.000 0.454 393 L N -0.146 121.163 121.223 0.143 0.000 2.375 393 L HA 0.060 4.400 4.340 -0.000 0.000 0.215 393 L C 0.918 177.867 176.870 0.132 0.000 1.108 393 L CA 0.021 54.984 54.840 0.205 0.000 0.830 393 L CB 0.177 42.400 42.059 0.273 0.000 0.959 393 L HN -0.078 nan 8.230 nan 0.000 0.457 394 S N 0.603 116.368 115.700 0.109 0.000 3.405 394 S HA -0.083 4.387 4.470 -0.000 0.000 0.373 394 S C -2.190 172.522 174.600 0.187 0.000 0.939 394 S CA -0.243 58.025 58.200 0.113 0.000 1.295 394 S CB -1.168 62.063 63.200 0.052 0.000 0.919 394 S HN 0.250 nan 8.310 nan 0.000 0.535 395 P HA 0.361 nan 4.420 nan 0.000 0.279 395 P C -0.392 177.106 177.300 0.330 0.000 1.239 395 P CA -0.457 62.806 63.100 0.271 0.000 0.789 395 P CB 0.548 32.376 31.700 0.213 0.000 0.933 396 F N 3.829 123.946 119.950 0.280 0.000 2.385 396 F HA 0.456 4.983 4.527 -0.000 0.000 0.360 396 F C -0.221 175.724 175.800 0.241 0.000 1.122 396 F CA -0.844 57.324 58.000 0.281 0.000 1.090 396 F CB 0.362 39.635 39.000 0.456 0.000 1.150 396 F HN 0.121 nan 8.300 nan 0.000 0.472 397 I N 7.323 127.749 120.570 -0.240 0.000 2.355 397 I HA 0.337 4.507 4.170 -0.000 0.000 0.288 397 I C -1.038 174.970 176.117 -0.181 0.000 0.999 397 I CA -0.850 60.407 61.300 -0.073 0.000 1.163 397 I CB 1.398 39.452 38.000 0.090 0.000 1.316 397 I HN 0.202 nan 8.210 nan 0.000 0.454 398 V N 6.592 126.441 119.914 -0.108 0.000 2.417 398 V HA 0.333 4.453 4.120 -0.000 0.000 0.291 398 V C -0.398 175.568 176.094 -0.213 0.000 1.024 398 V CA -0.734 61.493 62.300 -0.121 0.000 0.861 398 V CB 1.656 33.474 31.823 -0.007 0.000 0.985 398 V HN 0.432 nan 8.190 nan 0.000 0.436 399 F N 6.137 125.756 119.950 -0.552 0.000 2.404 399 F HA 0.640 5.166 4.527 -0.000 0.000 0.345 399 F C -0.249 175.348 175.800 -0.338 0.000 1.110 399 F CA -0.808 56.771 58.000 -0.701 0.000 1.130 399 F CB 0.806 39.065 39.000 -1.234 0.000 1.129 399 F HN 0.256 nan 8.300 nan 0.000 0.500 400 I N 6.320 126.282 120.570 -1.013 0.000 2.382 400 I HA 0.417 4.587 4.170 -0.000 0.000 0.286 400 I C -0.047 175.464 176.117 -1.011 0.000 1.002 400 I CA -0.660 60.199 61.300 -0.735 0.000 1.135 400 I CB 0.665 38.401 38.000 -0.440 0.000 1.288 400 I HN 0.704 nan 8.210 nan 0.000 0.448 401 A N 9.517 131.976 122.820 -0.602 0.000 2.303 401 A HA 0.854 5.174 4.320 -0.000 0.000 0.317 401 A C -2.374 175.097 177.584 -0.188 0.000 1.149 401 A CA -1.442 50.400 52.037 -0.324 0.000 0.822 401 A CB 0.550 19.560 19.000 0.018 0.000 1.131 401 A HN 0.467 nan 8.150 nan 0.000 0.493 402 P HA 0.062 nan 4.420 nan 0.000 0.271 402 P C 0.373 177.638 177.300 -0.058 0.000 1.244 402 P CA 0.066 63.112 63.100 -0.089 0.000 0.793 402 P CB 0.210 31.875 31.700 -0.057 0.000 0.984 403 T N 0.378 114.898 114.554 -0.057 0.000 2.903 403 T HA 0.040 4.390 4.350 -0.000 0.000 0.314 403 T C 0.483 175.169 174.700 -0.024 0.000 1.078 403 T CA 0.185 62.259 62.100 -0.042 0.000 1.114 403 T CB -0.483 68.357 68.868 -0.046 0.000 0.987 403 T HN 0.518 nan 8.240 nan 0.000 0.548 404 D N 1.607 121.998 120.400 -0.015 0.000 2.571 404 D HA 0.150 4.790 4.640 -0.000 0.000 0.239 404 D C 0.414 176.710 176.300 -0.007 0.000 1.267 404 D CA -0.413 53.584 54.000 -0.005 0.000 0.823 404 D CB -0.037 40.766 40.800 0.005 0.000 1.056 404 D HN 0.751 nan 8.370 nan 0.000 0.494 405 Q N -0.679 119.113 119.800 -0.013 0.000 2.814 405 Q HA 0.604 4.943 4.340 -0.000 0.000 0.283 405 Q C 0.520 176.511 176.000 -0.016 0.000 1.071 405 Q CA -0.828 54.967 55.803 -0.012 0.000 0.849 405 Q CB 1.327 30.057 28.738 -0.013 0.000 1.437 405 Q HN 0.078 nan 8.270 nan 0.000 0.492 406 G N 0.079 108.870 108.800 -0.015 0.000 2.698 406 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.233 406 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.233 406 G C -0.668 174.224 174.900 -0.013 0.000 1.352 406 G CA -0.280 44.810 45.100 -0.017 0.000 0.879 406 G HN 0.775 nan 8.290 nan 0.000 0.567 407 T N 1.953 116.498 114.554 -0.014 0.000 2.834 407 T HA 0.406 4.756 4.350 -0.000 0.000 0.298 407 T C 0.541 175.234 174.700 -0.011 0.000 0.966 407 T CA 0.057 62.150 62.100 -0.011 0.000 1.141 407 T CB 1.133 69.994 68.868 -0.012 0.000 0.905 407 T HN 0.503 nan 8.240 nan 0.000 0.535 408 Q N 3.505 123.300 119.800 -0.007 0.000 3.026 408 Q HA 0.123 4.463 4.340 -0.000 0.000 0.258 408 Q C 1.031 177.028 176.000 -0.005 0.000 1.388 408 Q CA -0.188 55.612 55.803 -0.006 0.000 1.000 408 Q CB -0.765 27.972 28.738 -0.002 0.000 1.634 408 Q HN 0.883 nan 8.270 nan 0.000 0.571 409 T N -2.345 112.205 114.554 -0.008 0.000 2.748 409 T HA 0.099 4.448 4.350 -0.000 0.000 0.304 409 T C 1.271 175.968 174.700 -0.005 0.000 1.041 409 T CA -0.556 61.540 62.100 -0.007 0.000 1.033 409 T CB 1.258 70.120 68.868 -0.010 0.000 0.995 409 T HN 0.244 nan 8.240 nan 0.000 0.536 410 E N 0.695 120.893 120.200 -0.003 0.000 2.077 410 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 410 E C 2.502 179.101 176.600 -0.001 0.000 0.989 410 E CA 1.464 57.863 56.400 -0.001 0.000 0.800 410 E CB -0.981 28.719 29.700 -0.000 0.000 0.746 410 E HN 0.817 nan 8.360 nan 0.000 0.452 411 A N 1.541 124.359 122.820 -0.004 0.000 1.865 411 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 411 A C 2.281 179.861 177.584 -0.008 0.000 1.191 411 A CA 1.448 53.482 52.037 -0.006 0.000 0.623 411 A CB -0.738 18.256 19.000 -0.010 0.000 0.826 411 A HN 0.239 nan 8.150 nan 0.000 0.444 412 L N -0.069 121.148 121.223 -0.011 0.000 2.012 412 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 412 L C 2.534 179.402 176.870 -0.003 0.000 1.073 412 L CA 2.429 57.262 54.840 -0.012 0.000 0.748 412 L CB -0.823 41.227 42.059 -0.015 0.000 0.891 412 L HN 0.531 nan 8.230 nan 0.000 0.431 413 Q N -1.402 118.398 119.800 0.000 0.000 2.124 413 Q HA -0.279 4.061 4.340 -0.000 0.000 0.202 413 Q C 2.250 178.256 176.000 0.011 0.000 0.977 413 Q CA 1.651 57.458 55.803 0.007 0.000 0.850 413 Q CB -0.188 28.554 28.738 0.006 0.000 0.901 413 Q HN 0.495 nan 8.270 nan 0.000 0.429 414 Q N 0.823 120.628 119.800 0.008 0.000 2.084 414 Q HA -0.158 4.181 4.340 -0.000 0.000 0.202 414 Q C 1.791 177.799 176.000 0.014 0.000 0.978 414 Q CA 1.163 56.973 55.803 0.012 0.000 0.844 414 Q CB -0.288 28.455 28.738 0.009 0.000 0.898 414 Q HN 0.333 nan 8.270 nan 0.000 0.426 415 L N 0.239 121.466 121.223 0.007 0.000 2.141 415 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 415 L C 1.929 178.810 176.870 0.018 0.000 1.094 415 L CA 1.754 56.597 54.840 0.005 0.000 0.763 415 L CB -0.407 41.644 42.059 -0.013 0.000 0.908 415 L HN 0.282 nan 8.230 nan 0.000 0.437 416 Q N -0.802 119.010 119.800 0.021 0.000 2.119 416 Q HA -0.208 4.131 4.340 -0.000 0.000 0.201 416 Q C 2.193 178.226 176.000 0.055 0.000 0.972 416 Q CA 1.587 57.413 55.803 0.038 0.000 0.847 416 Q CB -0.097 28.658 28.738 0.029 0.000 0.903 416 Q HN 0.469 nan 8.270 nan 0.000 0.433 417 K N 0.516 120.942 120.400 0.043 0.000 2.057 417 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 417 K C 1.635 178.271 176.600 0.059 0.000 1.049 417 K CA 1.458 57.773 56.287 0.046 0.000 0.931 417 K CB 0.054 32.574 32.500 0.033 0.000 0.714 417 K HN 0.155 nan 8.250 nan 0.000 0.440 418 D N 0.173 120.606 120.400 0.056 0.000 2.092 418 D HA -0.122 4.518 4.640 -0.000 0.000 0.193 418 D C 2.006 178.371 176.300 0.109 0.000 0.994 418 D CA 1.321 55.361 54.000 0.067 0.000 0.828 418 D CB -0.296 40.533 40.800 0.048 0.000 0.963 418 D HN 0.014 nan 8.370 nan 0.000 0.450 419 S N 0.467 116.244 115.700 0.129 0.000 2.368 419 S HA -0.185 4.284 4.470 -0.000 0.000 0.225 419 S C 1.829 176.595 174.600 0.277 0.000 1.030 419 S CA 1.203 59.554 58.200 0.252 0.000 0.999 419 S CB -0.178 63.155 63.200 0.223 0.000 0.844 419 S HN 0.198 nan 8.310 nan 0.000 0.459 420 E N 2.052 122.354 120.200 0.171 0.000 2.118 420 E HA -0.068 4.282 4.350 -0.000 0.000 0.195 420 E C 1.940 178.585 176.600 0.076 0.000 0.992 420 E CA 1.351 57.817 56.400 0.110 0.000 0.804 420 E CB -0.544 29.204 29.700 0.080 0.000 0.741 420 E HN 0.418 nan 8.360 nan 0.000 0.458 421 A N 0.386 123.258 122.820 0.086 0.000 1.898 421 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 421 A C 2.360 180.009 177.584 0.108 0.000 1.181 421 A CA 1.420 53.502 52.037 0.075 0.000 0.620 421 A CB -0.618 18.424 19.000 0.071 0.000 0.819 421 A HN 0.346 nan 8.150 nan 0.000 0.442 422 I N -1.144 119.524 120.570 0.164 0.000 2.252 422 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 422 I C 2.740 178.968 176.117 0.184 0.000 1.102 422 I CA 1.539 62.992 61.300 0.254 0.000 1.385 422 I CB -0.373 37.812 38.000 0.308 0.000 1.064 422 I HN 0.357 nan 8.210 nan 0.000 0.414 423 R N 0.544 121.017 120.500 -0.045 0.000 2.081 423 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 423 R C 2.491 178.743 176.300 -0.080 0.000 1.131 423 R CA 1.854 57.782 56.100 -0.288 0.000 0.960 423 R CB -0.256 29.725 30.300 -0.531 0.000 0.856 423 R HN 0.198 nan 8.270 nan 0.000 0.436 424 S N -0.008 115.667 115.700 -0.041 0.000 2.419 424 S HA -0.182 4.288 4.470 -0.000 0.000 0.233 424 S C 1.807 176.365 174.600 -0.070 0.000 1.016 424 S CA 1.455 59.629 58.200 -0.044 0.000 0.974 424 S CB -0.017 63.172 63.200 -0.019 0.000 0.786 424 S HN 0.505 nan 8.310 nan 0.000 0.492 425 Q N -1.560 118.198 119.800 -0.069 0.000 2.297 425 Q HA 0.082 4.422 4.340 -0.000 0.000 0.203 425 Q C 0.464 176.247 176.000 -0.362 0.000 0.931 425 Q CA 0.729 56.413 55.803 -0.199 0.000 0.885 425 Q CB 0.092 28.708 28.738 -0.203 0.000 0.991 425 Q HN 0.710 nan 8.270 nan 0.000 0.498 426 Y N -0.883 119.345 120.300 -0.120 0.000 2.584 426 Y HA 0.399 4.949 4.550 -0.000 0.000 0.254 426 Y C 1.542 176.907 175.900 -0.893 0.000 1.177 426 Y CA 0.089 58.032 58.100 -0.261 0.000 1.216 426 Y CB 0.344 38.761 38.460 -0.070 0.000 1.172 426 Y HN 0.217 nan 8.280 nan 0.000 0.529 427 A N 0.465 122.930 122.820 -0.591 0.000 1.892 427 A HA -0.325 3.995 4.320 -0.000 0.000 0.218 427 A C 1.862 179.070 177.584 -0.627 0.000 1.188 427 A CA 2.500 54.137 52.037 -0.667 0.000 0.631 427 A CB -1.151 17.720 19.000 -0.216 0.000 0.822 427 A HN 0.770 nan 8.150 nan 0.000 0.447 428 H N -3.673 115.152 119.070 -0.409 0.000 2.541 428 H HA -0.087 4.469 4.556 -0.000 0.000 0.289 428 H C 1.342 176.445 175.328 -0.376 0.000 1.054 428 H CA 1.642 57.483 56.048 -0.346 0.000 1.250 428 H CB -0.524 29.038 29.762 -0.333 0.000 1.369 428 H HN 0.560 nan 8.280 nan 0.000 0.578 429 Y N -0.075 119.773 120.300 -0.754 0.000 2.490 429 Y HA 0.139 4.689 4.550 -0.000 0.000 0.285 429 Y C 0.180 175.997 175.900 -0.139 0.000 1.117 429 Y CA -0.443 57.406 58.100 -0.420 0.000 1.262 429 Y CB 0.195 38.434 38.460 -0.368 0.000 1.043 429 Y HN 0.094 nan 8.280 nan 0.000 0.553 430 F N 1.082 121.058 119.950 0.043 0.000 2.427 430 F HA 0.133 4.659 4.527 -0.000 0.000 0.352 430 F C 1.292 177.051 175.800 -0.070 0.000 1.100 430 F CA -1.351 56.643 58.000 -0.009 0.000 1.191 430 F CB 0.398 39.404 39.000 0.010 0.000 1.128 430 F HN 0.060 nan 8.300 nan 0.000 0.533 431 D N 1.286 121.675 120.400 -0.017 0.000 2.194 431 D HA -0.019 4.621 4.640 -0.000 0.000 0.204 431 D C 0.184 176.428 176.300 -0.094 0.000 0.964 431 D CA 1.322 55.214 54.000 -0.180 0.000 0.846 431 D CB 0.443 40.830 40.800 -0.688 0.000 0.962 431 D HN 0.213 nan 8.370 nan 0.000 0.490 432 L N -0.171 121.005 121.223 -0.078 0.000 2.482 432 L HA 0.280 4.620 4.340 -0.000 0.000 0.263 432 L C -1.468 175.449 176.870 0.080 0.000 0.957 432 L CA -0.390 54.477 54.840 0.046 0.000 0.836 432 L CB 2.528 44.647 42.059 0.099 0.000 1.324 432 L HN -0.402 nan 8.230 nan 0.000 0.406 433 S N 5.014 120.791 115.700 0.128 0.000 2.498 433 S HA 0.808 5.278 4.470 -0.000 0.000 0.317 433 S C -0.761 173.911 174.600 0.119 0.000 1.090 433 S CA -0.452 57.845 58.200 0.163 0.000 1.089 433 S CB 0.839 64.173 63.200 0.224 0.000 0.997 433 S HN 0.501 nan 8.310 nan 0.000 0.470 434 L N 2.430 123.691 121.223 0.063 0.000 2.319 434 L HA 0.706 5.046 4.340 -0.000 0.000 0.267 434 L C -0.745 176.116 176.870 -0.015 0.000 1.011 434 L CA -1.171 53.681 54.840 0.021 0.000 0.818 434 L CB 1.711 43.762 42.059 -0.013 0.000 1.316 434 L HN 0.264 nan 8.230 nan 0.000 0.432 435 V N 1.255 121.163 119.914 -0.009 0.000 2.370 435 V HA 0.195 4.315 4.120 -0.000 0.000 0.283 435 V C -0.064 175.998 176.094 -0.053 0.000 1.023 435 V CA -0.619 61.664 62.300 -0.028 0.000 0.857 435 V CB 1.394 33.218 31.823 0.002 0.000 0.985 435 V HN 0.672 nan 8.190 nan 0.000 0.443 436 N N 4.781 123.428 118.700 -0.088 0.000 2.421 436 N HA 0.096 4.836 4.740 -0.000 0.000 0.260 436 N C 0.373 175.843 175.510 -0.067 0.000 1.173 436 N CA 0.201 53.199 53.050 -0.087 0.000 0.960 436 N CB 0.166 38.583 38.487 -0.118 0.000 1.273 436 N HN 0.519 nan 8.380 nan 0.000 0.497 437 N N 2.024 120.695 118.700 -0.049 0.000 2.238 437 N HA 0.272 5.012 4.740 -0.000 0.000 0.222 437 N C -0.453 175.032 175.510 -0.042 0.000 1.133 437 N CA -0.020 53.005 53.050 -0.041 0.000 0.854 437 N CB 0.741 39.213 38.487 -0.026 0.000 1.041 437 N HN 0.636 nan 8.380 nan 0.000 0.510 438 G N -1.237 107.533 108.800 -0.051 0.000 2.270 438 G HA2 0.062 4.022 3.960 -0.000 0.000 0.295 438 G HA3 0.062 4.022 3.960 -0.000 0.000 0.295 438 G C 0.511 175.378 174.900 -0.054 0.000 1.732 438 G CA -0.755 44.314 45.100 -0.051 0.000 0.909 438 G HN -0.107 nan 8.290 nan 0.000 0.730 439 V N 1.593 121.471 119.914 -0.061 0.000 2.255 439 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 439 V C 2.563 178.630 176.094 -0.045 0.000 1.051 439 V CA 2.830 65.096 62.300 -0.056 0.000 1.018 439 V CB -0.342 31.454 31.823 -0.045 0.000 0.641 439 V HN 0.867 nan 8.190 nan 0.000 0.445 440 D N -0.053 120.326 120.400 -0.036 0.000 2.117 440 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 440 D C 2.251 178.536 176.300 -0.024 0.000 0.982 440 D CA 1.632 55.615 54.000 -0.029 0.000 0.828 440 D CB -0.055 40.731 40.800 -0.022 0.000 0.967 440 D HN 0.508 nan 8.370 nan 0.000 0.464 441 E N -0.428 119.758 120.200 -0.022 0.000 2.051 441 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 441 E C 2.199 178.790 176.600 -0.015 0.000 0.991 441 E CA 1.947 58.338 56.400 -0.015 0.000 0.799 441 E CB -1.577 28.114 29.700 -0.015 0.000 0.748 441 E HN 0.375 nan 8.360 nan 0.000 0.449 442 T N 0.601 115.139 114.554 -0.026 0.000 2.684 442 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 442 T C 2.029 176.714 174.700 -0.025 0.000 1.036 442 T CA 1.456 63.539 62.100 -0.028 0.000 1.148 442 T CB -0.393 68.445 68.868 -0.050 0.000 0.863 442 T HN 0.314 nan 8.240 nan 0.000 0.436 443 L N 1.230 122.431 121.223 -0.037 0.000 2.012 443 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 443 L C 2.213 179.072 176.870 -0.018 0.000 1.073 443 L CA 1.842 56.655 54.840 -0.045 0.000 0.748 443 L CB -0.568 41.456 42.059 -0.059 0.000 0.891 443 L HN 0.102 nan 8.230 nan 0.000 0.431 444 K N -0.825 119.571 120.400 -0.007 0.000 2.032 444 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 444 K C 2.146 178.761 176.600 0.025 0.000 1.048 444 K CA 1.994 58.287 56.287 0.010 0.000 0.927 444 K CB -0.215 32.291 32.500 0.009 0.000 0.712 444 K HN 0.152 nan 8.250 nan 0.000 0.441 445 K N 0.761 121.176 120.400 0.026 0.000 2.103 445 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 445 K C 2.047 178.690 176.600 0.071 0.000 1.048 445 K CA 1.333 57.647 56.287 0.044 0.000 0.930 445 K CB -0.665 31.859 32.500 0.040 0.000 0.716 445 K HN 0.254 nan 8.250 nan 0.000 0.444 446 L N 0.926 122.187 121.223 0.064 0.000 2.072 446 L HA 0.013 4.353 4.340 -0.000 0.000 0.205 446 L C 2.340 179.276 176.870 0.109 0.000 1.079 446 L CA 1.881 56.785 54.840 0.106 0.000 0.752 446 L CB -0.816 41.276 42.059 0.055 0.000 0.906 446 L HN 0.258 nan 8.230 nan 0.000 0.436 447 Q N -0.458 119.381 119.800 0.065 0.000 2.167 447 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 447 Q C 2.139 178.205 176.000 0.109 0.000 0.970 447 Q CA 1.926 57.791 55.803 0.103 0.000 0.855 447 Q CB -0.051 28.736 28.738 0.081 0.000 0.911 447 Q HN 0.759 nan 8.270 nan 0.000 0.438 448 E N 0.526 120.768 120.200 0.070 0.000 2.012 448 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 448 E C 1.890 178.504 176.600 0.022 0.000 1.007 448 E CA 1.627 58.055 56.400 0.048 0.000 0.816 448 E CB -1.274 28.452 29.700 0.044 0.000 0.762 448 E HN 0.604 nan 8.360 nan 0.000 0.451 449 A N -0.426 122.419 122.820 0.042 0.000 1.917 449 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 449 A C 2.250 179.643 177.584 -0.319 0.000 1.182 449 A CA 1.877 53.918 52.037 0.007 0.000 0.633 449 A CB -0.674 18.455 19.000 0.215 0.000 0.819 449 A HN 0.624 nan 8.150 nan 0.000 0.448 450 F N 1.156 120.788 119.950 -0.531 0.000 2.102 450 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 450 F C 1.824 177.390 175.800 -0.390 0.000 1.105 450 F CA 2.214 59.753 58.000 -0.769 0.000 1.239 450 F CB -0.248 38.543 39.000 -0.349 0.000 0.991 450 F HN 0.239 nan 8.300 nan 0.000 0.474 451 D N -0.151 120.176 120.400 -0.122 0.000 2.144 451 D HA -0.180 4.460 4.640 -0.000 0.000 0.199 451 D C 2.124 178.305 176.300 -0.198 0.000 0.984 451 D CA 1.301 55.231 54.000 -0.116 0.000 0.834 451 D CB -0.426 40.388 40.800 0.024 0.000 0.955 451 D HN 0.496 nan 8.370 nan 0.000 0.465 452 Q N -0.053 119.642 119.800 -0.176 0.000 2.435 452 Q HA 0.157 4.496 4.340 -0.000 0.000 0.207 452 Q C 0.508 176.412 176.000 -0.160 0.000 0.956 452 Q CA 0.139 55.863 55.803 -0.132 0.000 0.917 452 Q CB 0.325 29.021 28.738 -0.069 0.000 0.997 452 Q HN 0.115 nan 8.270 nan 0.000 0.497 453 A N 0.285 122.931 122.820 -0.291 0.000 2.371 453 A HA 0.308 4.628 4.320 -0.000 0.000 0.257 453 A C -0.198 177.293 177.584 -0.156 0.000 1.089 453 A CA -0.564 51.354 52.037 -0.198 0.000 0.794 453 A CB 0.527 19.365 19.000 -0.270 0.000 1.029 453 A HN 0.309 nan 8.150 nan 0.000 0.488 454 C N 1.219 120.487 119.300 -0.053 0.000 2.358 454 C HA 0.802 5.262 4.460 -0.000 0.000 0.354 454 C C 0.715 175.699 174.990 -0.010 0.000 1.183 454 C CA -0.474 58.521 59.018 -0.038 0.000 2.150 454 C CB 0.974 28.707 27.740 -0.012 0.000 2.361 454 C HN 0.943 nan 8.230 nan 0.000 0.535 455 S N 0.281 115.972 115.700 -0.014 0.000 2.513 455 S HA 0.793 5.263 4.470 -0.000 0.000 0.299 455 S C -0.588 174.017 174.600 0.008 0.000 1.087 455 S CA -0.303 57.902 58.200 0.009 0.000 1.012 455 S CB 1.328 64.530 63.200 0.003 0.000 1.044 455 S HN 1.127 nan 8.310 nan 0.000 0.485 456 S N 2.126 117.837 115.700 0.018 0.000 2.585 456 S HA 0.830 5.300 4.470 -0.000 0.000 0.277 456 S C -2.061 172.547 174.600 0.014 0.000 1.241 456 S CA -1.576 56.632 58.200 0.014 0.000 1.041 456 S CB -0.776 62.434 63.200 0.018 0.000 0.987 456 S HN 0.651 nan 8.310 nan 0.000 0.512 457 P HA 0.475 nan 4.420 nan 0.000 0.274 457 P C -0.391 176.916 177.300 0.012 0.000 1.256 457 P CA -0.235 62.870 63.100 0.008 0.000 0.795 457 P CB 0.310 32.012 31.700 0.003 0.000 1.038 458 Q N 0.000 119.807 119.800 0.012 0.000 2.315 458 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 458 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 458 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 458 Q HN 0.000 nan 8.270 nan 0.000 0.481