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 3bxj_1_A DATA FIRST_RESID 238 DATA SEQUENCE NKDNSRRVDN VLXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXEHF EFNXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXFTEQW YXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXL DATA SEQUENCE KARYQTMSIL PMELYKEFAE YVTNHYRMLC AVLEPALNVK GKEEVASALV DATA SEQUENCE HILQSTGKAK DFLSDMAMSE VDRFMEREHL IFRENTLATK AIEEYMRLIG DATA SEQUENCE QKYLKDAIGE FIRALYESEE NCEVDPIKCT ASSLAEHQAN LRMCCELALC DATA SEQUENCE KVVNSHCVFP RELKEVFASW RLRCAERGRE DIADRLISAS LFLRFLCPAI DATA SEQUENCE MSPSLFGLMQ EYPDEQTSRT LTLIAKVIQN LANFSKFTSK EDFLGFMNEF DATA SEQUENCE LELEWGSMQQ FLYEISNLDT LTNSSXXXGY IDLGRELSTL HALLWEVLPQ DATA SEQUENCE LSKEALLKLG PLPRLLSDIS TALRNP 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 238 N HA 0.000 nan 4.740 nan 0.000 0.220 238 N C 0.000 175.513 175.510 0.004 0.000 1.280 238 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 238 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 239 K N -0.781 119.631 120.400 0.019 0.000 2.488 239 K HA 0.956 5.276 4.320 -0.001 0.000 0.255 239 K C 0.426 177.040 176.600 0.024 0.000 1.036 239 K CA 0.430 56.731 56.287 0.023 0.000 0.990 239 K CB 0.091 32.609 32.500 0.030 0.000 1.304 239 K HN 2.087 nan 8.250 nan 0.000 0.505 240 D N -1.053 119.361 120.400 0.022 0.000 2.312 240 D HA 0.467 5.106 4.640 -0.001 0.000 0.229 240 D C -0.356 175.950 176.300 0.011 0.000 1.337 240 D CA 0.052 54.063 54.000 0.019 0.000 0.964 240 D CB -0.612 40.202 40.800 0.023 0.000 1.456 240 D HN 1.049 nan 8.370 nan 0.000 0.547 241 N N 0.134 118.834 118.700 0.000 0.000 2.452 241 N HA 0.623 5.362 4.740 -0.001 0.000 0.266 241 N C 0.491 175.971 175.510 -0.050 0.000 1.175 241 N CA 0.404 53.444 53.050 -0.018 0.000 0.945 241 N CB 1.021 39.496 38.487 -0.021 0.000 1.063 241 N HN 1.287 nan 8.380 nan 0.000 0.472 242 S N 0.307 115.967 115.700 -0.066 0.000 2.442 242 S HA 0.785 5.255 4.470 -0.001 0.000 0.297 242 S C 0.621 175.099 174.600 -0.203 0.000 1.131 242 S CA -0.399 57.699 58.200 -0.170 0.000 1.092 242 S CB 0.334 63.478 63.200 -0.093 0.000 0.998 242 S HN 1.422 nan 8.310 nan 0.000 0.478 243 R N 1.164 121.484 120.500 -0.299 0.000 2.487 243 R HA 0.764 5.103 4.340 -0.001 0.000 0.288 243 R C -0.120 176.049 176.300 -0.218 0.000 1.394 243 R CA -0.204 55.779 56.100 -0.194 0.000 1.155 243 R CB -0.544 29.689 30.300 -0.112 0.000 1.156 243 R HN 1.355 nan 8.270 nan 0.000 0.553 244 R N 0.794 121.201 120.500 -0.154 0.000 2.265 244 R HA 0.833 5.173 4.340 -0.001 0.000 0.314 244 R C 0.320 176.646 176.300 0.043 0.000 1.053 244 R CA 0.263 56.351 56.100 -0.019 0.000 0.931 244 R CB 0.494 30.885 30.300 0.152 0.000 1.024 244 R HN 1.788 nan 8.270 nan 0.000 0.457 245 V N 0.290 120.246 119.914 0.070 0.000 2.439 245 V HA 0.760 4.879 4.120 -0.001 0.000 0.282 245 V C 0.144 176.329 176.094 0.152 0.000 1.039 245 V CA -0.041 62.328 62.300 0.114 0.000 0.913 245 V CB 1.209 33.119 31.823 0.146 0.000 0.983 245 V HN 1.237 nan 8.190 nan 0.000 0.460 246 D N 2.334 122.845 120.400 0.185 0.000 2.970 246 D HA 0.716 5.355 4.640 -0.001 0.000 0.230 246 D C -0.501 175.942 176.300 0.238 0.000 1.276 246 D CA 0.161 54.274 54.000 0.188 0.000 0.910 246 D CB 0.971 41.865 40.800 0.156 0.000 1.590 246 D HN 1.466 nan 8.370 nan 0.000 0.551 247 N N -0.482 118.336 118.700 0.196 0.000 2.425 247 N HA 0.741 5.481 4.740 -0.001 0.000 0.268 247 N C 0.030 175.631 175.510 0.152 0.000 0.991 247 N CA 0.013 53.173 53.050 0.183 0.000 0.931 247 N CB 1.559 40.118 38.487 0.120 0.000 1.130 247 N HN 1.639 nan 8.380 nan 0.000 0.493 248 V N 1.655 121.679 119.914 0.184 0.000 2.320 248 V HA 0.750 4.869 4.120 -0.001 0.000 0.265 248 V C 1.194 177.354 176.094 0.110 0.000 1.048 248 V CA -0.567 61.817 62.300 0.139 0.000 0.865 248 V CB 0.045 31.962 31.823 0.157 0.000 1.043 248 V HN 1.177 nan 8.190 nan 0.000 0.474 296 H N -0.665 118.330 119.070 -0.125 0.000 3.750 296 H HA -0.016 4.540 4.556 -0.001 0.000 0.291 296 H C -1.422 173.625 175.328 -0.468 0.000 0.758 296 H CA 0.829 56.770 56.048 -0.179 0.000 0.856 296 H CB -1.216 28.452 29.762 -0.156 0.000 1.390 296 H HN 0.865 nan 8.280 nan 0.000 0.319 297 F N 2.885 122.746 119.950 -0.149 0.000 2.591 297 F HA 0.368 4.895 4.527 0.000 0.000 0.309 297 F C 0.043 175.712 175.800 -0.218 0.000 1.098 297 F CA -0.628 57.256 58.000 -0.193 0.000 0.937 297 F CB 2.097 41.065 39.000 -0.054 0.000 1.250 297 F HN 0.490 nan 8.300 nan 0.000 0.447 298 E N 3.262 123.455 120.200 -0.012 0.000 2.460 298 E HA 0.355 4.704 4.350 -0.001 0.000 0.249 298 E C -1.068 175.546 176.600 0.022 0.000 0.962 298 E CA -0.252 56.139 56.400 -0.015 0.000 0.787 298 E CB 0.690 30.341 29.700 -0.082 0.000 1.341 298 E HN 0.597 nan 8.360 nan 0.000 0.407 299 F N 3.192 123.167 119.950 0.040 0.000 2.608 299 F HA 0.118 4.644 4.527 -0.001 0.000 0.380 299 F C 0.879 176.680 175.800 0.001 0.000 1.083 299 F CA -0.114 57.899 58.000 0.022 0.000 1.266 299 F CB -0.199 38.814 39.000 0.021 0.000 1.076 299 F HN 0.453 nan 8.300 nan 0.000 0.574 344 T N 0.853 115.429 114.554 0.035 0.000 2.916 344 T HA 0.649 4.998 4.350 -0.001 0.000 0.303 344 T C 0.205 174.930 174.700 0.041 0.000 1.025 344 T CA 0.573 62.698 62.100 0.043 0.000 1.142 344 T CB 0.189 69.080 68.868 0.039 0.000 0.947 344 T HN 2.258 nan 8.240 nan 0.000 0.544 345 E N 1.692 121.922 120.200 0.049 0.000 2.044 345 E HA 0.576 4.926 4.350 -0.001 0.000 0.282 345 E C 0.013 176.637 176.600 0.040 0.000 1.031 345 E CA -0.362 56.063 56.400 0.042 0.000 0.824 345 E CB -0.151 29.576 29.700 0.045 0.000 1.076 345 E HN 1.187 nan 8.360 nan 0.000 0.395 346 Q N -0.489 119.330 119.800 0.032 0.000 2.282 346 Q HA 0.797 5.137 4.340 -0.001 0.000 0.260 346 Q C -0.009 176.006 176.000 0.025 0.000 0.964 346 Q CA -0.090 55.731 55.803 0.030 0.000 0.880 346 Q CB 0.844 29.598 28.738 0.026 0.000 1.286 346 Q HN 2.046 nan 8.270 nan 0.000 0.445 347 W N -2.030 119.285 121.300 0.025 0.000 2.669 347 W HA 0.636 5.296 4.660 -0.001 0.000 0.450 347 W C 0.360 176.891 176.519 0.021 0.000 0.979 347 W CA -0.192 57.165 57.345 0.021 0.000 1.254 347 W CB -0.485 28.986 29.460 0.018 0.000 1.432 347 W HN 1.796 nan 8.180 nan 0.000 0.625 388 K N 2.603 123.045 120.400 0.070 0.000 2.545 388 K HA 0.950 5.269 4.320 -0.001 0.000 0.252 388 K C -0.498 176.153 176.600 0.085 0.000 0.948 388 K CA 0.352 56.678 56.287 0.065 0.000 0.827 388 K CB 1.913 34.445 32.500 0.052 0.000 1.128 388 K HN 2.262 nan 8.250 nan 0.000 0.429 389 A N 3.639 126.509 122.820 0.083 0.000 2.569 389 A HA 0.790 5.109 4.320 -0.001 0.000 0.290 389 A C -1.522 176.122 177.584 0.101 0.000 1.136 389 A CA -0.918 51.181 52.037 0.103 0.000 0.710 389 A CB 1.794 20.860 19.000 0.110 0.000 1.303 389 A HN 0.795 nan 8.150 nan 0.000 0.413 390 R N -0.433 120.138 120.500 0.119 0.000 2.626 390 R HA 0.533 4.873 4.340 -0.001 0.000 0.274 390 R C -2.507 173.890 176.300 0.161 0.000 1.031 390 R CA -0.464 55.709 56.100 0.122 0.000 0.898 390 R CB 1.553 31.905 30.300 0.087 0.000 1.222 390 R HN 0.810 nan 8.270 nan 0.000 0.455 391 Y N 3.143 123.465 120.300 0.037 0.000 2.376 391 Y HA 0.339 4.888 4.550 -0.001 0.000 0.326 391 Y C -1.108 174.810 175.900 0.030 0.000 0.970 391 Y CA -0.296 57.824 58.100 0.032 0.000 1.248 391 Y CB 1.572 40.047 38.460 0.026 0.000 1.117 391 Y HN 0.499 nan 8.280 nan 0.000 0.476 392 Q N 3.571 123.225 119.800 -0.243 0.000 2.316 392 Q HA 0.517 4.856 4.340 -0.001 0.000 0.264 392 Q C -0.929 174.949 176.000 -0.202 0.000 0.987 392 Q CA -0.898 54.828 55.803 -0.129 0.000 0.852 392 Q CB 1.968 30.662 28.738 -0.074 0.000 1.287 392 Q HN 0.575 nan 8.270 nan 0.000 0.448 393 T N 2.047 116.557 114.554 -0.074 0.000 3.150 393 T HA 0.422 4.771 4.350 -0.001 0.000 0.383 393 T C -0.155 174.538 174.700 -0.012 0.000 1.313 393 T CA -0.508 61.564 62.100 -0.047 0.000 1.235 393 T CB -0.009 68.883 68.868 0.039 0.000 1.088 393 T HN 0.397 nan 8.240 nan 0.000 0.556 394 M N 2.799 122.387 119.600 -0.021 0.000 2.188 394 M HA 0.458 4.937 4.480 -0.001 0.000 0.357 394 M C 0.515 176.820 176.300 0.009 0.000 1.204 394 M CA -0.588 54.715 55.300 0.005 0.000 1.095 394 M CB 1.171 33.777 32.600 0.010 0.000 1.604 394 M HN 0.559 nan 8.290 nan 0.000 0.464 395 S N 3.736 119.447 115.700 0.018 0.000 2.549 395 S HA 0.767 5.236 4.470 -0.001 0.000 0.297 395 S C -0.604 174.020 174.600 0.040 0.000 1.115 395 S CA -0.923 57.289 58.200 0.020 0.000 1.059 395 S CB 1.315 64.521 63.200 0.010 0.000 1.046 395 S HN 0.654 nan 8.310 nan 0.000 0.506 396 I N 2.646 123.248 120.570 0.054 0.000 2.336 396 I HA 0.311 4.481 4.170 -0.001 0.000 0.292 396 I C -0.100 176.067 176.117 0.083 0.000 0.991 396 I CA -0.774 60.597 61.300 0.119 0.000 1.227 396 I CB 1.259 39.326 38.000 0.112 0.000 1.366 396 I HN 0.538 nan 8.210 nan 0.000 0.466 397 L N 7.394 128.656 121.223 0.065 0.000 2.453 397 L HA 0.305 4.644 4.340 -0.001 0.000 0.261 397 L C -2.028 174.760 176.870 -0.138 0.000 1.179 397 L CA -1.607 53.125 54.840 -0.180 0.000 0.813 397 L CB 0.129 41.863 42.059 -0.542 0.000 1.110 397 L HN 0.282 nan 8.230 nan 0.000 0.466 398 P HA -0.065 nan 4.420 nan 0.000 0.266 398 P C 0.344 177.578 177.300 -0.109 0.000 1.193 398 P CA -0.130 62.916 63.100 -0.091 0.000 0.770 398 P CB 0.442 32.087 31.700 -0.093 0.000 0.836 399 M N 2.711 122.317 119.600 0.009 0.000 2.279 399 M HA -0.153 4.326 4.480 -0.001 0.000 0.264 399 M C 1.465 177.794 176.300 0.047 0.000 1.062 399 M CA 1.720 57.077 55.300 0.095 0.000 1.099 399 M CB -1.061 31.593 32.600 0.090 0.000 1.394 399 M HN 0.378 nan 8.290 nan 0.000 0.426 400 E N -0.508 119.682 120.200 -0.017 0.000 2.118 400 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 400 E C 1.723 178.290 176.600 -0.055 0.000 0.992 400 E CA 1.309 57.696 56.400 -0.022 0.000 0.804 400 E CB -0.322 29.357 29.700 -0.035 0.000 0.741 400 E HN 0.500 nan 8.360 nan 0.000 0.458 401 L N -0.069 121.050 121.223 -0.172 0.000 2.622 401 L HA -0.080 4.259 4.340 -0.001 0.000 0.233 401 L C 1.061 177.786 176.870 -0.242 0.000 1.156 401 L CA 0.566 55.257 54.840 -0.248 0.000 0.866 401 L CB -0.094 41.743 42.059 -0.371 0.000 0.980 401 L HN 0.201 nan 8.230 nan 0.000 0.448 402 Y N -1.310 119.017 120.300 0.045 0.000 2.467 402 Y HA 0.058 4.608 4.550 -0.001 0.000 0.250 402 Y C 2.275 178.257 175.900 0.136 0.000 1.155 402 Y CA -0.330 57.847 58.100 0.128 0.000 1.249 402 Y CB 0.324 38.865 38.460 0.135 0.000 1.146 402 Y HN 0.033 nan 8.280 nan 0.000 0.524 403 K N 1.118 121.636 120.400 0.197 0.000 2.001 403 K HA -0.227 4.093 4.320 -0.001 0.000 0.214 403 K C 1.638 178.330 176.600 0.154 0.000 1.050 403 K CA 2.099 58.471 56.287 0.141 0.000 0.934 403 K CB 0.078 32.628 32.500 0.084 0.000 0.718 403 K HN 0.106 nan 8.250 nan 0.000 0.443 404 E N 0.382 120.677 120.200 0.158 0.000 2.097 404 E HA -0.219 4.130 4.350 -0.001 0.000 0.196 404 E C 1.855 178.621 176.600 0.276 0.000 1.000 404 E CA 1.078 57.585 56.400 0.178 0.000 0.804 404 E CB -0.560 29.226 29.700 0.143 0.000 0.740 404 E HN 0.387 nan 8.360 nan 0.000 0.454 405 F N 1.468 121.500 119.950 0.137 0.000 2.134 405 F HA -0.119 4.407 4.527 -0.001 0.000 0.299 405 F C 2.222 178.126 175.800 0.173 0.000 1.097 405 F CA 1.322 59.419 58.000 0.162 0.000 1.264 405 F CB -0.691 38.419 39.000 0.183 0.000 1.001 405 F HN -0.012 nan 8.300 nan 0.000 0.479 406 A N -0.075 122.762 122.820 0.028 0.000 1.930 406 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 406 A C 2.314 179.880 177.584 -0.031 0.000 1.175 406 A CA 1.429 53.390 52.037 -0.126 0.000 0.627 406 A CB -0.907 18.061 19.000 -0.052 0.000 0.815 406 A HN 0.474 nan 8.150 nan 0.000 0.443 407 E N -0.790 119.446 120.200 0.059 0.000 2.023 407 E HA -0.197 4.153 4.350 -0.001 0.000 0.196 407 E C 0.248 176.898 176.600 0.084 0.000 1.003 407 E CA 0.678 57.118 56.400 0.067 0.000 0.809 407 E CB -0.294 29.463 29.700 0.095 0.000 0.755 407 E HN 0.571 nan 8.360 nan 0.000 0.449 408 Y N -0.188 120.143 120.300 0.051 0.000 2.480 408 Y HA -0.047 4.502 4.550 -0.001 0.000 0.338 408 Y C 1.303 177.195 175.900 -0.013 0.000 1.220 408 Y CA 0.891 59.029 58.100 0.063 0.000 1.430 408 Y CB 0.699 39.241 38.460 0.136 0.000 1.311 408 Y HN 0.025 nan 8.280 nan 0.000 0.575 409 V N 1.234 121.064 119.914 -0.140 0.000 0.437 409 V HA -0.448 3.671 4.120 -0.001 0.000 0.092 409 V C 1.411 177.468 176.094 -0.062 0.000 2.572 409 V CA 1.796 64.058 62.300 -0.064 0.000 3.729 409 V CB -1.891 29.830 31.823 -0.171 0.000 0.998 409 V HN 0.869 nan 8.190 nan 0.000 1.050 410 T N 0.819 115.332 114.554 -0.068 0.000 2.668 410 T HA -0.107 4.242 4.350 -0.001 0.000 0.262 410 T C 1.330 176.028 174.700 -0.002 0.000 1.045 410 T CA 1.984 64.077 62.100 -0.012 0.000 1.152 410 T CB -0.314 68.534 68.868 -0.032 0.000 0.864 410 T HN 0.603 nan 8.240 nan 0.000 0.419 411 N N 0.394 119.028 118.700 -0.109 0.000 2.446 411 N HA -0.034 4.705 4.740 -0.001 0.000 0.179 411 N C 0.318 175.640 175.510 -0.313 0.000 1.054 411 N CA 0.732 53.676 53.050 -0.177 0.000 0.905 411 N CB 0.101 38.520 38.487 -0.114 0.000 0.973 411 N HN 0.356 nan 8.380 nan 0.000 0.448 412 H N -0.038 118.740 119.070 -0.487 0.000 2.643 412 H HA 0.050 4.605 4.556 -0.001 0.000 0.229 412 H C -0.035 175.042 175.328 -0.418 0.000 1.410 412 H CA -0.539 55.198 56.048 -0.519 0.000 1.458 412 H CB -0.090 29.422 29.762 -0.417 0.000 1.792 412 H HN 0.106 nan 8.280 nan 0.000 0.563 413 Y N 0.981 121.259 120.300 -0.036 0.000 2.337 413 Y HA 0.101 4.651 4.550 -0.001 0.000 0.293 413 Y C 2.178 178.185 175.900 0.178 0.000 1.123 413 Y CA 0.160 58.278 58.100 0.029 0.000 1.201 413 Y CB -0.362 38.056 38.460 -0.070 0.000 1.011 413 Y HN 0.076 nan 8.280 nan 0.000 0.545 414 R N 0.123 120.621 120.500 -0.003 0.000 2.115 414 R HA -0.244 4.096 4.340 -0.001 0.000 0.239 414 R C 2.315 178.752 176.300 0.228 0.000 1.133 414 R CA 2.537 58.744 56.100 0.179 0.000 0.935 414 R CB -0.614 29.706 30.300 0.034 0.000 0.853 414 R HN 0.441 nan 8.270 nan 0.000 0.433 415 M N 0.130 119.869 119.600 0.232 0.000 2.067 415 M HA -0.103 4.376 4.480 -0.001 0.000 0.260 415 M C 1.881 178.241 176.300 0.100 0.000 1.069 415 M CA 1.474 56.786 55.300 0.019 0.000 1.117 415 M CB -0.505 31.901 32.600 -0.324 0.000 1.334 415 M HN 0.183 nan 8.290 nan 0.000 0.407 416 L N 0.043 121.364 121.223 0.163 0.000 1.997 416 L HA -0.284 4.055 4.340 -0.001 0.000 0.216 416 L C 2.327 179.308 176.870 0.186 0.000 1.074 416 L CA 2.149 57.117 54.840 0.213 0.000 0.763 416 L CB -1.289 40.929 42.059 0.264 0.000 0.890 416 L HN 0.537 nan 8.230 nan 0.000 0.434 417 C N -0.907 118.525 119.300 0.219 0.000 2.435 417 C HA -0.002 4.457 4.460 -0.001 0.000 0.279 417 C C 2.942 178.020 174.990 0.146 0.000 1.321 417 C CA 0.446 59.587 59.018 0.205 0.000 1.752 417 C CB -1.668 26.239 27.740 0.279 0.000 1.959 417 C HN 0.717 nan 8.230 nan 0.000 0.500 418 A N 0.379 123.275 122.820 0.128 0.000 1.930 418 A HA -0.044 4.275 4.320 -0.001 0.000 0.217 418 A C 2.222 179.846 177.584 0.067 0.000 1.175 418 A CA 1.826 53.914 52.037 0.086 0.000 0.627 418 A CB -0.522 18.519 19.000 0.068 0.000 0.815 418 A HN 0.376 nan 8.150 nan 0.000 0.443 419 V N -0.062 119.894 119.914 0.070 0.000 2.453 419 V HA -0.167 3.952 4.120 -0.001 0.000 0.247 419 V C 2.444 178.574 176.094 0.060 0.000 1.048 419 V CA 1.593 63.927 62.300 0.056 0.000 1.049 419 V CB -0.640 31.216 31.823 0.055 0.000 0.672 419 V HN 0.535 nan 8.190 nan 0.000 0.457 420 L N -0.821 120.450 121.223 0.081 0.000 2.131 420 L HA -0.036 4.304 4.340 -0.001 0.000 0.206 420 L C 2.695 179.607 176.870 0.071 0.000 1.087 420 L CA 0.984 55.870 54.840 0.077 0.000 0.767 420 L CB -0.607 41.511 42.059 0.098 0.000 0.917 420 L HN 0.283 nan 8.230 nan 0.000 0.441 421 E N 0.545 120.793 120.200 0.080 0.000 2.086 421 E HA -0.244 4.105 4.350 -0.001 0.000 0.205 421 E C -0.283 176.352 176.600 0.059 0.000 1.027 421 E CA 1.944 58.388 56.400 0.075 0.000 0.830 421 E CB -1.382 28.366 29.700 0.081 0.000 0.751 421 E HN 0.464 nan 8.360 nan 0.000 0.456 422 P HA -0.002 nan 4.420 nan 0.000 0.225 422 P C 0.930 178.249 177.300 0.032 0.000 1.156 422 P CA 1.377 64.501 63.100 0.040 0.000 0.787 422 P CB 0.027 31.747 31.700 0.033 0.000 0.802 423 A N -0.545 122.294 122.820 0.031 0.000 1.903 423 A HA 0.064 4.383 4.320 -0.001 0.000 0.213 423 A C 1.217 178.815 177.584 0.024 0.000 1.185 423 A CA 0.520 52.570 52.037 0.022 0.000 0.628 423 A CB -1.017 17.994 19.000 0.018 0.000 0.830 423 A HN 0.102 nan 8.150 nan 0.000 0.446 424 L N 1.536 122.779 121.223 0.034 0.000 2.395 424 L HA 0.199 4.539 4.340 -0.001 0.000 0.269 424 L C 0.360 177.251 176.870 0.034 0.000 1.133 424 L CA -0.816 54.045 54.840 0.035 0.000 0.812 424 L CB 0.553 42.641 42.059 0.048 0.000 1.125 424 L HN 0.566 nan 8.230 nan 0.000 0.452 425 N N 0.951 119.669 118.700 0.030 0.000 2.418 425 N HA 0.128 4.867 4.740 -0.001 0.000 0.283 425 N C 0.740 176.271 175.510 0.036 0.000 1.267 425 N CA -0.627 52.440 53.050 0.029 0.000 0.975 425 N CB 0.239 38.740 38.487 0.023 0.000 1.167 425 N HN 0.321 nan 8.380 nan 0.000 0.581 426 V N -2.713 117.222 119.914 0.034 0.000 2.594 426 V HA -0.155 3.965 4.120 -0.001 0.000 0.253 426 V C 2.250 178.370 176.094 0.043 0.000 1.069 426 V CA 1.723 64.046 62.300 0.039 0.000 1.082 426 V CB -1.127 30.718 31.823 0.036 0.000 0.680 426 V HN 0.734 nan 8.190 nan 0.000 0.469 427 K N 1.155 121.578 120.400 0.039 0.000 2.044 427 K HA 0.011 4.330 4.320 -0.001 0.000 0.204 427 K C 2.311 178.938 176.600 0.045 0.000 1.049 427 K CA 1.268 57.579 56.287 0.040 0.000 0.945 427 K CB -0.707 31.813 32.500 0.034 0.000 0.724 427 K HN 0.479 nan 8.250 nan 0.000 0.440 428 G N 1.811 110.637 108.800 0.042 0.000 2.553 428 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.218 428 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.218 428 G C 1.329 176.265 174.900 0.060 0.000 1.195 428 G CA 1.242 46.371 45.100 0.048 0.000 0.779 428 G HN 0.308 nan 8.290 nan 0.000 0.577 429 K N 0.122 120.559 120.400 0.062 0.000 2.063 429 K HA -0.099 4.220 4.320 -0.001 0.000 0.208 429 K C 2.412 179.061 176.600 0.081 0.000 1.048 429 K CA 1.295 57.627 56.287 0.074 0.000 0.928 429 K CB -0.161 32.380 32.500 0.068 0.000 0.713 429 K HN 0.491 nan 8.250 nan 0.000 0.442 430 E N 1.291 121.533 120.200 0.072 0.000 2.046 430 E HA -0.190 4.159 4.350 -0.001 0.000 0.190 430 E C 1.720 178.367 176.600 0.077 0.000 0.982 430 E CA 1.125 57.571 56.400 0.076 0.000 0.800 430 E CB 0.197 29.937 29.700 0.067 0.000 0.756 430 E HN 0.304 nan 8.360 nan 0.000 0.449 431 E N 0.056 120.295 120.200 0.065 0.000 2.107 431 E HA -0.117 4.233 4.350 -0.001 0.000 0.191 431 E C 2.263 178.901 176.600 0.063 0.000 0.982 431 E CA 0.972 57.406 56.400 0.056 0.000 0.809 431 E CB 0.194 29.922 29.700 0.046 0.000 0.756 431 E HN 0.138 nan 8.360 nan 0.000 0.459 432 V N 1.602 121.561 119.914 0.073 0.000 2.307 432 V HA -0.261 3.859 4.120 -0.001 0.000 0.245 432 V C 2.405 178.557 176.094 0.097 0.000 1.045 432 V CA 1.812 64.161 62.300 0.083 0.000 1.024 432 V CB -0.738 31.140 31.823 0.092 0.000 0.651 432 V HN 0.289 nan 8.190 nan 0.000 0.449 433 A N -0.401 122.490 122.820 0.119 0.000 1.892 433 A HA -0.295 4.025 4.320 -0.001 0.000 0.218 433 A C 2.586 180.263 177.584 0.155 0.000 1.188 433 A CA 2.571 54.704 52.037 0.159 0.000 0.631 433 A CB -0.911 18.179 19.000 0.149 0.000 0.822 433 A HN 0.519 nan 8.150 nan 0.000 0.447 434 S N -0.589 115.191 115.700 0.133 0.000 2.368 434 S HA -0.009 4.460 4.470 -0.001 0.000 0.225 434 S C 2.175 176.881 174.600 0.177 0.000 1.030 434 S CA 1.594 59.895 58.200 0.167 0.000 0.999 434 S CB -0.510 62.760 63.200 0.117 0.000 0.844 434 S HN 0.862 nan 8.310 nan 0.000 0.459 435 A N 1.500 124.360 122.820 0.066 0.000 1.902 435 A HA 0.085 4.405 4.320 -0.001 0.000 0.217 435 A C 2.257 179.848 177.584 0.011 0.000 1.181 435 A CA 1.417 53.460 52.037 0.009 0.000 0.623 435 A CB -0.867 18.132 19.000 -0.003 0.000 0.818 435 A HN 0.571 nan 8.150 nan 0.000 0.443 436 L N -0.546 120.660 121.223 -0.028 0.000 1.989 436 L HA -0.195 4.144 4.340 -0.001 0.000 0.211 436 L C 2.577 179.336 176.870 -0.186 0.000 1.071 436 L CA 1.352 56.079 54.840 -0.188 0.000 0.749 436 L CB -0.675 41.186 42.059 -0.331 0.000 0.890 436 L HN 0.252 nan 8.230 nan 0.000 0.431 437 V N -0.499 119.403 119.914 -0.019 0.000 2.282 437 V HA -0.354 3.765 4.120 -0.001 0.000 0.249 437 V C 2.391 178.472 176.094 -0.022 0.000 1.057 437 V CA 2.143 64.443 62.300 -0.000 0.000 1.032 437 V CB -0.819 31.069 31.823 0.108 0.000 0.645 437 V HN 0.459 nan 8.190 nan 0.000 0.447 438 H N -0.629 118.423 119.070 -0.029 0.000 2.321 438 H HA -0.068 4.487 4.556 -0.001 0.000 0.300 438 H C 2.142 177.425 175.328 -0.075 0.000 1.087 438 H CA 1.961 57.993 56.048 -0.026 0.000 1.319 438 H CB -0.371 29.377 29.762 -0.023 0.000 1.379 438 H HN 0.330 nan 8.280 nan 0.000 0.501 439 I N 0.109 120.690 120.570 0.019 0.000 2.099 439 I HA -0.292 3.878 4.170 -0.001 0.000 0.239 439 I C 2.001 178.039 176.117 -0.132 0.000 1.066 439 I CA 1.428 62.673 61.300 -0.092 0.000 1.324 439 I CB -0.315 37.581 38.000 -0.173 0.000 1.037 439 I HN 0.176 nan 8.210 nan 0.000 0.401 440 L N -0.109 120.987 121.223 -0.212 0.000 2.141 440 L HA -0.207 4.133 4.340 -0.001 0.000 0.209 440 L C 2.591 179.364 176.870 -0.162 0.000 1.094 440 L CA 0.813 55.506 54.840 -0.245 0.000 0.763 440 L CB -0.552 41.240 42.059 -0.445 0.000 0.908 440 L HN 0.321 nan 8.230 nan 0.000 0.437 441 Q N 0.470 120.194 119.800 -0.126 0.000 2.002 441 Q HA -0.243 4.096 4.340 -0.001 0.000 0.204 441 Q C 2.383 178.360 176.000 -0.038 0.000 0.988 441 Q CA 2.569 58.336 55.803 -0.061 0.000 0.843 441 Q CB -0.662 28.096 28.738 0.032 0.000 0.908 441 Q HN 0.309 nan 8.270 nan 0.000 0.420 442 S N -1.478 114.203 115.700 -0.032 0.000 2.407 442 S HA -0.179 4.291 4.470 -0.001 0.000 0.235 442 S C 1.812 176.392 174.600 -0.034 0.000 1.036 442 S CA 1.854 60.039 58.200 -0.025 0.000 1.013 442 S CB -0.683 62.508 63.200 -0.016 0.000 0.820 442 S HN 0.582 nan 8.310 nan 0.000 0.476 443 T N -0.574 113.948 114.554 -0.053 0.000 3.107 443 T HA 0.410 4.759 4.350 -0.001 0.000 0.249 443 T C 1.156 175.832 174.700 -0.041 0.000 1.096 443 T CA 0.963 63.033 62.100 -0.050 0.000 1.012 443 T CB -0.367 68.457 68.868 -0.073 0.000 0.977 443 T HN 0.834 nan 8.240 nan 0.000 0.527 444 G N 1.129 109.903 108.800 -0.042 0.000 2.254 444 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.225 444 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.225 444 G C 0.447 175.325 174.900 -0.037 0.000 1.003 444 G CA -0.027 45.053 45.100 -0.032 0.000 0.622 444 G HN 0.405 nan 8.290 nan 0.000 0.507 445 K N 0.357 120.727 120.400 -0.051 0.000 2.761 445 K HA 0.781 5.100 4.320 -0.001 0.000 0.286 445 K C 0.811 177.339 176.600 -0.120 0.000 1.019 445 K CA 0.239 56.492 56.287 -0.058 0.000 1.070 445 K CB -0.214 32.264 32.500 -0.037 0.000 1.387 445 K HN 1.925 nan 8.250 nan 0.000 0.509 446 A N 0.569 123.299 122.820 -0.150 0.000 1.997 446 A HA -0.084 4.235 4.320 -0.001 0.000 0.385 446 A C 0.431 177.880 177.584 -0.225 0.000 0.995 446 A CA 1.248 53.142 52.037 -0.240 0.000 0.566 446 A CB -1.536 17.239 19.000 -0.376 0.000 2.157 446 A HN 0.788 nan 8.150 nan 0.000 0.333 447 K N 0.193 120.485 120.400 -0.180 0.000 4.963 447 K HA -0.164 4.155 4.320 -0.001 0.000 0.398 447 K C 0.732 177.306 176.600 -0.044 0.000 0.890 447 K CA 1.025 57.241 56.287 -0.119 0.000 1.773 447 K CB -1.272 31.177 32.500 -0.085 0.000 0.541 447 K HN 0.488 nan 8.250 nan 0.000 0.417 448 D N 1.058 121.462 120.400 0.006 0.000 2.097 448 D HA -0.027 4.612 4.640 -0.001 0.000 0.195 448 D C 0.792 177.166 176.300 0.123 0.000 0.989 448 D CA 1.286 55.344 54.000 0.097 0.000 0.827 448 D CB -0.058 40.832 40.800 0.150 0.000 0.966 448 D HN 0.166 nan 8.370 nan 0.000 0.456 449 F N 0.550 120.366 119.950 -0.223 0.000 2.472 449 F HA 0.308 4.835 4.527 -0.001 0.000 0.364 449 F C 0.804 176.455 175.800 -0.249 0.000 1.090 449 F CA -0.042 57.669 58.000 -0.482 0.000 1.188 449 F CB 0.327 38.711 39.000 -1.027 0.000 1.105 449 F HN -0.026 nan 8.300 nan 0.000 0.536 450 L N 2.208 123.065 121.223 -0.609 0.000 1.824 450 L HA -0.293 4.047 4.340 -0.001 0.000 0.499 450 L C 1.789 178.750 176.870 0.151 0.000 0.731 450 L CA 0.818 55.482 54.840 -0.293 0.000 3.033 450 L CB -1.496 40.448 42.059 -0.191 0.000 0.823 450 L HN 0.608 nan 8.230 nan 0.000 0.718 451 S N -0.247 115.560 115.700 0.178 0.000 2.348 451 S HA -0.086 4.384 4.470 -0.001 0.000 0.219 451 S C 1.219 175.910 174.600 0.152 0.000 1.033 451 S CA 1.402 59.814 58.200 0.354 0.000 0.974 451 S CB -0.224 63.132 63.200 0.260 0.000 0.868 451 S HN 0.433 nan 8.310 nan 0.000 0.459 452 D N 1.699 122.156 120.400 0.095 0.000 2.123 452 D HA -0.045 4.594 4.640 -0.001 0.000 0.196 452 D C 2.037 178.351 176.300 0.023 0.000 0.992 452 D CA 1.230 55.285 54.000 0.093 0.000 0.833 452 D CB -0.323 40.607 40.800 0.217 0.000 0.954 452 D HN 0.274 nan 8.370 nan 0.000 0.455 453 M N 0.276 119.827 119.600 -0.083 0.000 2.159 453 M HA -0.024 4.456 4.480 -0.001 0.000 0.263 453 M C 2.232 178.460 176.300 -0.119 0.000 1.063 453 M CA 0.931 56.144 55.300 -0.145 0.000 1.110 453 M CB -1.032 31.322 32.600 -0.411 0.000 1.374 453 M HN 0.024 nan 8.290 nan 0.000 0.411 454 A N -0.250 122.483 122.820 -0.144 0.000 1.929 454 A HA -0.081 4.239 4.320 -0.001 0.000 0.216 454 A C 2.151 179.592 177.584 -0.238 0.000 1.176 454 A CA 1.090 52.948 52.037 -0.299 0.000 0.628 454 A CB -0.313 18.252 19.000 -0.726 0.000 0.816 454 A HN 0.350 nan 8.150 nan 0.000 0.444 455 M N -0.214 119.308 119.600 -0.130 0.000 2.200 455 M HA -0.041 4.438 4.480 -0.001 0.000 0.265 455 M C 2.270 178.544 176.300 -0.044 0.000 1.066 455 M CA 1.354 56.610 55.300 -0.074 0.000 1.127 455 M CB -1.699 30.895 32.600 -0.010 0.000 1.379 455 M HN 0.367 nan 8.290 nan 0.000 0.420 456 S N 0.769 116.454 115.700 -0.025 0.000 2.389 456 S HA -0.173 4.296 4.470 -0.001 0.000 0.231 456 S C 1.774 176.373 174.600 -0.002 0.000 1.052 456 S CA 1.405 59.599 58.200 -0.010 0.000 1.053 456 S CB -0.171 63.038 63.200 0.014 0.000 0.886 456 S HN 0.441 nan 8.310 nan 0.000 0.456 457 E N 0.500 120.710 120.200 0.016 0.000 2.112 457 E HA -0.009 4.341 4.350 -0.001 0.000 0.190 457 E C 2.304 178.991 176.600 0.146 0.000 0.979 457 E CA 0.566 57.047 56.400 0.134 0.000 0.814 457 E CB -0.574 29.168 29.700 0.071 0.000 0.762 457 E HN 0.402 nan 8.360 nan 0.000 0.460 458 V N 2.340 122.259 119.914 0.008 0.000 2.343 458 V HA -0.245 3.875 4.120 -0.001 0.000 0.247 458 V C 1.794 177.890 176.094 0.003 0.000 1.051 458 V CA 2.074 64.374 62.300 0.000 0.000 1.036 458 V CB -0.520 31.270 31.823 -0.057 0.000 0.654 458 V HN 0.094 nan 8.190 nan 0.000 0.451 459 D N 0.157 120.537 120.400 -0.035 0.000 2.084 459 D HA -0.120 4.520 4.640 -0.001 0.000 0.196 459 D C 2.392 178.600 176.300 -0.153 0.000 0.985 459 D CA 1.171 55.129 54.000 -0.070 0.000 0.826 459 D CB -0.351 40.411 40.800 -0.064 0.000 0.978 459 D HN 0.355 nan 8.370 nan 0.000 0.456 460 R N -0.712 119.628 120.500 -0.266 0.000 2.249 460 R HA -0.035 4.305 4.340 -0.001 0.000 0.230 460 R C 0.234 175.974 176.300 -0.934 0.000 1.121 460 R CA 0.625 56.337 56.100 -0.647 0.000 0.997 460 R CB -0.092 29.654 30.300 -0.923 0.000 0.867 460 R HN 0.180 nan 8.270 nan 0.000 0.465 461 F N -0.774 119.156 119.950 -0.032 0.000 2.622 461 F HA 0.295 4.822 4.527 -0.001 0.000 0.338 461 F C 0.699 176.478 175.800 -0.035 0.000 1.334 461 F CA -0.510 57.470 58.000 -0.032 0.000 1.179 461 F CB 1.212 40.191 39.000 -0.037 0.000 1.471 461 F HN -0.198 nan 8.300 nan 0.000 0.576 462 M N 0.459 120.094 119.600 0.058 0.000 2.414 462 M HA 0.071 4.550 4.480 -0.001 0.000 0.251 462 M C 1.823 178.144 176.300 0.036 0.000 1.116 462 M CA 0.623 55.943 55.300 0.034 0.000 1.056 462 M CB -0.120 32.477 32.600 -0.005 0.000 1.388 462 M HN 0.422 nan 8.290 nan 0.000 0.487 463 E N 0.369 120.601 120.200 0.052 0.000 2.476 463 E HA 0.161 4.510 4.350 -0.001 0.000 0.196 463 E C 0.334 176.963 176.600 0.049 0.000 1.029 463 E CA 0.053 56.476 56.400 0.038 0.000 0.896 463 E CB 0.773 30.489 29.700 0.027 0.000 1.012 463 E HN 0.322 nan 8.360 nan 0.000 0.475 464 R N -0.097 120.442 120.500 0.065 0.000 2.831 464 R HA 0.167 4.506 4.340 -0.001 0.000 0.266 464 R C 0.807 177.120 176.300 0.022 0.000 1.051 464 R CA -0.118 56.013 56.100 0.051 0.000 0.943 464 R CB 1.110 31.461 30.300 0.085 0.000 1.228 464 R HN 0.020 nan 8.270 nan 0.000 0.467 465 E N -0.523 119.679 120.200 0.003 0.000 2.072 465 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 465 E C 0.873 177.458 176.600 -0.026 0.000 0.985 465 E CA 2.252 58.644 56.400 -0.013 0.000 0.801 465 E CB -0.030 29.661 29.700 -0.016 0.000 0.750 465 E HN 0.826 nan 8.360 nan 0.000 0.452 466 H N -1.555 117.488 119.070 -0.045 0.000 3.722 466 H HA 0.576 5.132 4.556 -0.001 0.000 0.277 466 H C 0.905 176.161 175.328 -0.119 0.000 1.129 466 H CA 0.144 56.153 56.048 -0.064 0.000 1.087 466 H CB -0.718 29.014 29.762 -0.050 0.000 3.199 466 H HN 0.475 nan 8.280 nan 0.000 0.779 467 L N 0.602 121.710 121.223 -0.192 0.000 2.715 467 L HA 0.743 5.082 4.340 -0.001 0.000 0.238 467 L C 2.071 178.615 176.870 -0.544 0.000 1.212 467 L CA 1.231 55.838 54.840 -0.388 0.000 1.017 467 L CB -1.654 40.084 42.059 -0.535 0.000 1.269 467 L HN 1.139 nan 8.230 nan 0.000 0.452 468 I N -3.857 116.564 120.570 -0.249 0.000 3.861 468 I HA 0.650 4.820 4.170 -0.001 0.000 0.329 468 I C 1.208 177.243 176.117 -0.136 0.000 1.321 468 I CA 0.884 62.108 61.300 -0.127 0.000 1.126 468 I CB -0.970 37.024 38.000 -0.010 0.000 1.018 468 I HN 0.986 nan 8.210 nan 0.000 0.407 469 F N 1.174 121.031 119.950 -0.155 0.000 2.548 469 F HA 0.594 5.120 4.527 -0.001 0.000 0.379 469 F C 0.552 176.298 175.800 -0.091 0.000 1.380 469 F CA -0.526 57.405 58.000 -0.115 0.000 1.095 469 F CB -0.810 38.136 39.000 -0.089 0.000 1.270 469 F HN 0.498 nan 8.300 nan 0.000 0.509 470 R N -0.271 120.155 120.500 -0.124 0.000 2.528 470 R HA 0.581 4.920 4.340 -0.001 0.000 0.271 470 R C 0.513 176.784 176.300 -0.048 0.000 1.056 470 R CA -0.302 55.736 56.100 -0.104 0.000 1.117 470 R CB 1.233 31.428 30.300 -0.175 0.000 1.085 470 R HN 0.215 nan 8.270 nan 0.000 0.530 471 E N 1.683 121.871 120.200 -0.020 0.000 2.001 471 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 471 E C 0.029 176.640 176.600 0.018 0.000 0.994 471 E CA 1.202 57.610 56.400 0.014 0.000 0.815 471 E CB -0.254 29.464 29.700 0.029 0.000 0.770 471 E HN 0.642 nan 8.360 nan 0.000 0.453 472 N N 1.306 120.014 118.700 0.013 0.000 2.814 472 N HA 0.011 4.750 4.740 -0.001 0.000 0.304 472 N C -0.939 174.589 175.510 0.030 0.000 1.211 472 N CA 0.111 53.177 53.050 0.026 0.000 1.158 472 N CB 0.180 38.681 38.487 0.023 0.000 1.458 472 N HN -0.060 nan 8.380 nan 0.000 0.519 473 T N 0.471 115.047 114.554 0.037 0.000 3.105 473 T HA 0.149 4.499 4.350 -0.001 0.000 0.321 473 T C 1.334 176.068 174.700 0.056 0.000 1.135 473 T CA -0.642 61.484 62.100 0.044 0.000 1.053 473 T CB 1.863 70.747 68.868 0.026 0.000 1.133 473 T HN 0.135 nan 8.240 nan 0.000 0.463 474 L N 1.876 123.143 121.223 0.074 0.000 2.021 474 L HA -0.262 4.078 4.340 -0.001 0.000 0.215 474 L C 2.966 179.877 176.870 0.068 0.000 1.074 474 L CA 2.164 57.062 54.840 0.097 0.000 0.760 474 L CB -0.698 41.440 42.059 0.132 0.000 0.889 474 L HN 0.921 nan 8.230 nan 0.000 0.433 475 A N -0.238 122.597 122.820 0.026 0.000 1.882 475 A HA -0.382 3.937 4.320 -0.001 0.000 0.220 475 A C 2.393 179.973 177.584 -0.006 0.000 1.253 475 A CA 3.295 55.310 52.037 -0.037 0.000 0.664 475 A CB -1.293 17.683 19.000 -0.041 0.000 0.838 475 A HN 0.528 nan 8.150 nan 0.000 0.460 476 T N -2.972 111.594 114.554 0.021 0.000 3.067 476 T HA 0.032 4.382 4.350 -0.001 0.000 0.257 476 T C 1.615 176.362 174.700 0.078 0.000 1.105 476 T CA 1.175 63.301 62.100 0.044 0.000 1.104 476 T CB -0.146 68.740 68.868 0.030 0.000 0.925 476 T HN 0.336 nan 8.240 nan 0.000 0.498 477 K N 1.310 121.758 120.400 0.079 0.000 2.217 477 K HA 0.269 4.588 4.320 -0.001 0.000 0.202 477 K C 2.470 179.140 176.600 0.116 0.000 1.051 477 K CA 1.149 57.495 56.287 0.099 0.000 0.952 477 K CB -0.740 31.817 32.500 0.096 0.000 0.736 477 K HN 0.522 nan 8.250 nan 0.000 0.453 478 A N 1.459 124.345 122.820 0.110 0.000 1.874 478 A HA -0.027 4.293 4.320 -0.001 0.000 0.214 478 A C 2.257 179.918 177.584 0.128 0.000 1.189 478 A CA 0.785 52.900 52.037 0.131 0.000 0.615 478 A CB -0.490 18.564 19.000 0.089 0.000 0.830 478 A HN 0.152 nan 8.150 nan 0.000 0.443 479 I N -0.153 120.490 120.570 0.121 0.000 2.264 479 I HA -0.295 3.874 4.170 -0.001 0.000 0.248 479 I C 2.464 178.679 176.117 0.163 0.000 1.111 479 I CA 1.696 63.112 61.300 0.193 0.000 1.382 479 I CB -0.516 37.639 38.000 0.258 0.000 1.060 479 I HN 0.440 nan 8.210 nan 0.000 0.418 480 E N 0.502 120.786 120.200 0.140 0.000 2.031 480 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 480 E C 2.209 178.860 176.600 0.085 0.000 0.994 480 E CA 0.999 57.474 56.400 0.124 0.000 0.800 480 E CB -0.058 29.729 29.700 0.145 0.000 0.752 480 E HN 0.298 nan 8.360 nan 0.000 0.447 481 E N 0.332 120.598 120.200 0.111 0.000 2.085 481 E HA -0.205 4.144 4.350 -0.001 0.000 0.194 481 E C 1.799 178.435 176.600 0.060 0.000 0.994 481 E CA 1.105 57.566 56.400 0.101 0.000 0.801 481 E CB -0.348 29.444 29.700 0.153 0.000 0.743 481 E HN 0.419 nan 8.360 nan 0.000 0.453 482 Y N 0.107 120.359 120.300 -0.080 0.000 2.200 482 Y HA -0.184 4.365 4.550 -0.001 0.000 0.290 482 Y C 2.514 178.276 175.900 -0.230 0.000 1.137 482 Y CA 1.303 59.313 58.100 -0.149 0.000 1.163 482 Y CB -0.014 38.381 38.460 -0.109 0.000 0.988 482 Y HN 0.002 nan 8.280 nan 0.000 0.518 483 M N 0.243 119.688 119.600 -0.258 0.000 2.108 483 M HA -0.253 4.226 4.480 -0.001 0.000 0.261 483 M C 2.158 178.036 176.300 -0.703 0.000 1.066 483 M CA 2.181 57.102 55.300 -0.633 0.000 1.107 483 M CB -0.273 31.886 32.600 -0.735 0.000 1.356 483 M HN 0.348 nan 8.290 nan 0.000 0.406 484 R N 0.013 120.310 120.500 -0.337 0.000 2.115 484 R HA -0.063 4.276 4.340 -0.001 0.000 0.226 484 R C 2.048 178.297 176.300 -0.084 0.000 1.100 484 R CA 0.894 56.964 56.100 -0.050 0.000 0.980 484 R CB -0.868 29.500 30.300 0.113 0.000 0.875 484 R HN 0.231 nan 8.270 nan 0.000 0.445 485 L N 2.259 123.377 121.223 -0.174 0.000 1.970 485 L HA -0.108 4.231 4.340 -0.001 0.000 0.212 485 L C 2.046 178.758 176.870 -0.263 0.000 1.071 485 L CA 1.782 56.494 54.840 -0.213 0.000 0.751 485 L CB -0.238 41.651 42.059 -0.283 0.000 0.889 485 L HN 0.407 nan 8.230 nan 0.000 0.432 486 I N -2.916 117.382 120.570 -0.454 0.000 3.793 486 I HA 0.371 4.540 4.170 -0.001 0.000 0.315 486 I C 1.420 177.342 176.117 -0.326 0.000 1.275 486 I CA 0.801 61.829 61.300 -0.453 0.000 1.214 486 I CB -0.333 37.222 38.000 -0.741 0.000 1.018 486 I HN 0.119 nan 8.210 nan 0.000 0.439 487 G N 0.212 108.891 108.800 -0.201 0.000 3.596 487 G HA2 0.053 4.012 3.960 -0.001 0.000 0.274 487 G HA3 0.053 4.012 3.960 -0.001 0.000 0.274 487 G C 1.067 176.132 174.900 0.274 0.000 1.007 487 G CA -0.025 45.089 45.100 0.023 0.000 0.825 487 G HN 0.284 nan 8.290 nan 0.000 0.508 488 Q N 1.047 120.940 119.800 0.155 0.000 2.172 488 Q HA 0.065 4.405 4.340 -0.001 0.000 0.200 488 Q C 2.189 178.256 176.000 0.112 0.000 0.964 488 Q CA 1.463 57.362 55.803 0.161 0.000 0.855 488 Q CB -0.068 28.724 28.738 0.089 0.000 0.918 488 Q HN 0.514 nan 8.270 nan 0.000 0.444 489 K N -1.290 119.165 120.400 0.090 0.000 2.005 489 K HA -0.155 4.164 4.320 -0.001 0.000 0.206 489 K C 2.101 178.752 176.600 0.085 0.000 1.044 489 K CA 0.997 57.321 56.287 0.063 0.000 0.942 489 K CB -0.477 32.048 32.500 0.041 0.000 0.727 489 K HN 0.271 nan 8.250 nan 0.000 0.439 490 Y N 1.692 122.000 120.300 0.014 0.000 2.139 490 Y HA -0.300 4.249 4.550 -0.001 0.000 0.282 490 Y C 1.896 177.835 175.900 0.065 0.000 1.179 490 Y CA 1.598 59.723 58.100 0.042 0.000 1.161 490 Y CB -0.470 38.008 38.460 0.030 0.000 0.970 490 Y HN 0.132 nan 8.280 nan 0.000 0.511 491 L N 0.962 122.174 121.223 -0.018 0.000 2.017 491 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 491 L C 2.545 179.318 176.870 -0.162 0.000 1.073 491 L CA 2.218 56.960 54.840 -0.163 0.000 0.745 491 L CB -1.145 40.893 42.059 -0.035 0.000 0.894 491 L HN 0.290 nan 8.230 nan 0.000 0.432 492 K N -0.197 120.162 120.400 -0.069 0.000 1.991 492 K HA -0.146 4.174 4.320 -0.001 0.000 0.212 492 K C 0.171 176.724 176.600 -0.079 0.000 1.049 492 K CA 1.618 57.871 56.287 -0.057 0.000 0.932 492 K CB -0.262 32.225 32.500 -0.022 0.000 0.717 492 K HN 0.558 nan 8.250 nan 0.000 0.441 493 D N -1.322 119.028 120.400 -0.082 0.000 2.456 493 D HA 0.273 4.912 4.640 -0.001 0.000 0.219 493 D C -0.062 176.146 176.300 -0.152 0.000 1.126 493 D CA 0.242 54.194 54.000 -0.078 0.000 0.890 493 D CB 1.659 42.440 40.800 -0.032 0.000 1.025 493 D HN 0.309 nan 8.370 nan 0.000 0.511 494 A N 2.513 125.236 122.820 -0.161 0.000 3.552 494 A HA -0.051 4.268 4.320 -0.001 0.000 0.197 494 A C 0.711 178.201 177.584 -0.156 0.000 1.306 494 A CA -0.062 51.837 52.037 -0.230 0.000 1.195 494 A CB -0.690 17.991 19.000 -0.532 0.000 0.849 494 A HN 0.396 nan 8.150 nan 0.000 0.402 495 I N 0.646 121.143 120.570 -0.122 0.000 4.439 495 I HA 0.325 4.494 4.170 -0.001 0.000 0.331 495 I C 2.007 178.165 176.117 0.069 0.000 1.345 495 I CA 1.153 62.456 61.300 0.005 0.000 1.193 495 I CB 0.881 38.858 38.000 -0.037 0.000 1.221 495 I HN 0.405 nan 8.210 nan 0.000 0.429 496 G N 0.263 109.054 108.800 -0.014 0.000 2.453 496 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.215 496 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.215 496 G C 1.438 176.324 174.900 -0.022 0.000 1.201 496 G CA 0.873 45.953 45.100 -0.034 0.000 0.784 496 G HN 0.366 nan 8.290 nan 0.000 0.545 497 E N -0.427 119.777 120.200 0.007 0.000 2.058 497 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 497 E C 2.084 178.714 176.600 0.050 0.000 0.997 497 E CA 1.052 57.461 56.400 0.015 0.000 0.801 497 E CB -0.287 29.428 29.700 0.026 0.000 0.746 497 E HN 0.406 nan 8.360 nan 0.000 0.450 498 F N 1.426 121.348 119.950 -0.047 0.000 2.120 498 F HA -0.249 4.278 4.527 -0.001 0.000 0.300 498 F C 1.864 177.653 175.800 -0.018 0.000 1.095 498 F CA 1.328 59.309 58.000 -0.032 0.000 1.249 498 F CB -0.057 38.920 39.000 -0.038 0.000 0.995 498 F HN -0.029 nan 8.300 nan 0.000 0.480 499 I N 0.196 120.612 120.570 -0.257 0.000 2.286 499 I HA -0.198 3.971 4.170 -0.001 0.000 0.245 499 I C 2.485 178.462 176.117 -0.233 0.000 1.104 499 I CA 1.041 62.159 61.300 -0.302 0.000 1.397 499 I CB -1.068 36.840 38.000 -0.155 0.000 1.072 499 I HN 0.169 nan 8.210 nan 0.000 0.417 500 R N 1.155 121.521 120.500 -0.224 0.000 2.112 500 R HA -0.216 4.123 4.340 -0.001 0.000 0.242 500 R C 2.404 178.651 176.300 -0.087 0.000 1.137 500 R CA 1.876 57.863 56.100 -0.189 0.000 0.944 500 R CB -0.689 29.533 30.300 -0.131 0.000 0.857 500 R HN 0.366 nan 8.270 nan 0.000 0.435 501 A N 1.315 124.078 122.820 -0.095 0.000 1.927 501 A HA -0.194 4.126 4.320 -0.001 0.000 0.220 501 A C 2.257 179.796 177.584 -0.075 0.000 1.185 501 A CA 1.555 53.551 52.037 -0.069 0.000 0.639 501 A CB -0.639 18.329 19.000 -0.053 0.000 0.820 501 A HN 0.238 nan 8.150 nan 0.000 0.451 502 L N -2.627 118.510 121.223 -0.145 0.000 2.179 502 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 502 L C 2.504 179.389 176.870 0.024 0.000 1.096 502 L CA 0.838 55.612 54.840 -0.111 0.000 0.779 502 L CB -0.444 41.472 42.059 -0.239 0.000 0.922 502 L HN 0.420 nan 8.230 nan 0.000 0.443 503 Y N 0.623 120.846 120.300 -0.130 0.000 2.200 503 Y HA -0.212 4.338 4.550 -0.001 0.000 0.290 503 Y C 2.564 178.428 175.900 -0.060 0.000 1.137 503 Y CA 1.164 59.216 58.100 -0.080 0.000 1.163 503 Y CB -0.316 38.105 38.460 -0.065 0.000 0.988 503 Y HN 0.198 nan 8.280 nan 0.000 0.518 504 E N -0.626 119.641 120.200 0.113 0.000 2.150 504 E HA -0.052 4.298 4.350 -0.001 0.000 0.193 504 E C 0.472 177.082 176.600 0.016 0.000 0.985 504 E CA 0.791 57.221 56.400 0.049 0.000 0.814 504 E CB -0.004 29.711 29.700 0.024 0.000 0.752 504 E HN 0.164 nan 8.360 nan 0.000 0.466 505 S N 0.345 116.046 115.700 0.001 0.000 2.651 505 S HA 0.164 4.634 4.470 -0.001 0.000 0.291 505 S C -0.014 174.569 174.600 -0.029 0.000 1.141 505 S CA -0.666 57.526 58.200 -0.013 0.000 1.027 505 S CB 1.637 64.829 63.200 -0.014 0.000 1.043 505 S HN 0.091 nan 8.310 nan 0.000 0.530 506 E N 1.255 121.438 120.200 -0.029 0.000 2.280 506 E HA 0.103 4.453 4.350 -0.001 0.000 0.279 506 E C -0.792 175.779 176.600 -0.048 0.000 1.325 506 E CA -0.121 56.255 56.400 -0.041 0.000 1.486 506 E CB 0.063 29.745 29.700 -0.030 0.000 1.466 506 E HN 0.385 nan 8.360 nan 0.000 0.473 507 E N 1.731 121.897 120.200 -0.058 0.000 2.052 507 E HA 0.049 4.399 4.350 -0.001 0.000 0.283 507 E C -0.863 175.679 176.600 -0.098 0.000 1.071 507 E CA -0.332 56.032 56.400 -0.059 0.000 0.851 507 E CB 0.237 29.908 29.700 -0.048 0.000 1.066 507 E HN 0.206 nan 8.360 nan 0.000 0.396 508 N N 4.293 122.914 118.700 -0.131 0.000 2.457 508 N HA 0.129 4.868 4.740 -0.001 0.000 0.250 508 N C -1.048 174.238 175.510 -0.374 0.000 0.982 508 N CA -0.397 52.489 53.050 -0.274 0.000 0.941 508 N CB 0.796 39.095 38.487 -0.314 0.000 1.120 508 N HN 0.423 nan 8.380 nan 0.000 0.505 509 C N 2.047 121.159 119.300 -0.314 0.000 3.115 509 C HA 0.284 4.744 4.460 -0.001 0.000 0.277 509 C C 0.261 175.165 174.990 -0.145 0.000 1.460 509 C CA -0.505 58.412 59.018 -0.167 0.000 1.789 509 C CB -0.869 26.838 27.740 -0.056 0.000 2.674 509 C HN 0.571 nan 8.230 nan 0.000 0.582 510 E N 1.833 121.856 120.200 -0.295 0.000 2.271 510 E HA 0.019 4.369 4.350 -0.001 0.000 0.255 510 E C 1.051 177.654 176.600 0.005 0.000 1.177 510 E CA 0.253 56.573 56.400 -0.133 0.000 0.946 510 E CB 0.707 30.327 29.700 -0.133 0.000 1.009 510 E HN 0.543 nan 8.360 nan 0.000 0.451 511 V N 0.723 120.622 119.914 -0.026 0.000 3.660 511 V HA 0.077 4.197 4.120 -0.001 0.000 0.276 511 V C 0.709 176.657 176.094 -0.244 0.000 1.317 511 V CA -0.197 62.095 62.300 -0.012 0.000 1.097 511 V CB -0.122 31.837 31.823 0.227 0.000 0.863 511 V HN 0.313 nan 8.190 nan 0.000 0.438 512 D N 2.090 122.128 120.400 -0.604 0.000 2.349 512 D HA 0.196 4.835 4.640 -0.001 0.000 0.266 512 D C -1.232 174.827 176.300 -0.401 0.000 1.293 512 D CA -1.348 52.080 54.000 -0.953 0.000 0.926 512 D CB 1.473 41.707 40.800 -0.942 0.000 1.090 512 D HN 0.131 nan 8.370 nan 0.000 0.502 513 P HA -0.223 nan 4.420 nan 0.000 0.215 513 P C 1.594 178.822 177.300 -0.120 0.000 1.157 513 P CA 1.092 64.109 63.100 -0.139 0.000 0.874 513 P CB -0.134 31.522 31.700 -0.074 0.000 0.790 514 I N -1.124 119.374 120.570 -0.119 0.000 2.163 514 I HA -0.222 3.948 4.170 -0.001 0.000 0.243 514 I C 1.631 177.694 176.117 -0.089 0.000 1.085 514 I CA 2.067 63.317 61.300 -0.085 0.000 1.347 514 I CB -1.888 36.074 38.000 -0.063 0.000 1.044 514 I HN -0.020 nan 8.210 nan 0.000 0.408 515 K N 0.768 121.095 120.400 -0.122 0.000 2.442 515 K HA -0.069 4.251 4.320 -0.001 0.000 0.199 515 K C 0.752 177.313 176.600 -0.064 0.000 1.044 515 K CA 1.030 57.257 56.287 -0.099 0.000 0.941 515 K CB -0.242 32.178 32.500 -0.134 0.000 0.759 515 K HN 0.712 nan 8.250 nan 0.000 0.472 516 C N -1.200 118.066 119.300 -0.058 0.000 2.898 516 C HA 0.452 4.911 4.460 -0.001 0.000 0.304 516 C C 0.420 175.380 174.990 -0.051 0.000 1.237 516 C CA -1.375 57.635 59.018 -0.013 0.000 1.529 516 C CB 1.000 28.786 27.740 0.076 0.000 2.021 516 C HN 0.350 nan 8.230 nan 0.000 0.474 517 T N 0.449 114.973 114.554 -0.050 0.000 2.908 517 T HA 0.357 4.706 4.350 -0.001 0.000 0.325 517 T C 1.361 176.001 174.700 -0.101 0.000 1.092 517 T CA 0.405 62.464 62.100 -0.069 0.000 1.125 517 T CB 0.505 69.336 68.868 -0.062 0.000 1.016 517 T HN 1.895 nan 8.240 nan 0.000 0.550 518 A N 2.182 124.952 122.820 -0.083 0.000 1.978 518 A HA -0.050 4.269 4.320 -0.001 0.000 0.220 518 A C 2.575 180.095 177.584 -0.108 0.000 1.170 518 A CA 1.808 53.793 52.037 -0.086 0.000 0.636 518 A CB -1.099 17.863 19.000 -0.064 0.000 0.810 518 A HN 1.224 nan 8.150 nan 0.000 0.448 519 S N -2.138 113.496 115.700 -0.110 0.000 2.524 519 S HA 0.099 4.568 4.470 -0.001 0.000 0.216 519 S C 1.627 176.132 174.600 -0.159 0.000 0.987 519 S CA 0.939 59.072 58.200 -0.112 0.000 0.909 519 S CB -0.020 63.130 63.200 -0.083 0.000 0.781 519 S HN 0.408 nan 8.310 nan 0.000 0.521 520 S N 0.367 115.930 115.700 -0.228 0.000 2.511 520 S HA 0.249 4.718 4.470 -0.001 0.000 0.214 520 S C 1.426 175.669 174.600 -0.596 0.000 0.997 520 S CA 0.028 57.989 58.200 -0.399 0.000 0.908 520 S CB -0.434 62.514 63.200 -0.420 0.000 0.803 520 S HN 0.416 nan 8.310 nan 0.000 0.504 521 L N 2.785 123.779 121.223 -0.381 0.000 1.990 521 L HA 0.023 4.362 4.340 -0.001 0.000 0.213 521 L C 2.496 179.190 176.870 -0.292 0.000 1.072 521 L CA 2.467 57.117 54.840 -0.316 0.000 0.755 521 L CB -1.317 40.618 42.059 -0.206 0.000 0.889 521 L HN 0.315 nan 8.230 nan 0.000 0.432 522 A N -1.016 121.659 122.820 -0.240 0.000 1.948 522 A HA -0.266 4.053 4.320 -0.001 0.000 0.220 522 A C 2.179 179.666 177.584 -0.162 0.000 1.177 522 A CA 2.025 53.941 52.037 -0.201 0.000 0.636 522 A CB -0.715 18.199 19.000 -0.143 0.000 0.815 522 A HN 0.669 nan 8.150 nan 0.000 0.449 523 E N -1.155 118.946 120.200 -0.165 0.000 2.072 523 E HA -0.190 4.159 4.350 -0.001 0.000 0.191 523 E C 1.830 178.448 176.600 0.031 0.000 0.985 523 E CA 1.268 57.621 56.400 -0.077 0.000 0.801 523 E CB -0.300 29.349 29.700 -0.084 0.000 0.750 523 E HN 0.871 nan 8.360 nan 0.000 0.452 524 H N 0.236 119.253 119.070 -0.089 0.000 2.389 524 H HA -0.069 4.486 4.556 -0.001 0.000 0.299 524 H C 2.235 177.519 175.328 -0.073 0.000 1.081 524 H CA 0.677 56.681 56.048 -0.074 0.000 1.345 524 H CB 0.179 29.889 29.762 -0.085 0.000 1.393 524 H HN 0.159 nan 8.280 nan 0.000 0.520 525 Q N 0.668 120.426 119.800 -0.070 0.000 2.020 525 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 525 Q C 2.752 178.802 176.000 0.082 0.000 0.982 525 Q CA 1.106 56.771 55.803 -0.231 0.000 0.838 525 Q CB -0.130 28.084 28.738 -0.874 0.000 0.899 525 Q HN 0.449 nan 8.270 nan 0.000 0.423 526 A N 1.799 124.634 122.820 0.025 0.000 1.884 526 A HA -0.300 4.019 4.320 -0.001 0.000 0.219 526 A C 1.773 179.399 177.584 0.070 0.000 1.197 526 A CA 2.078 54.151 52.037 0.061 0.000 0.637 526 A CB -0.814 18.202 19.000 0.026 0.000 0.827 526 A HN 0.348 nan 8.150 nan 0.000 0.450 527 N N -0.326 118.414 118.700 0.068 0.000 2.104 527 N HA -0.139 4.601 4.740 -0.001 0.000 0.190 527 N C 1.495 177.036 175.510 0.052 0.000 1.024 527 N CA 1.449 54.532 53.050 0.056 0.000 0.853 527 N CB -0.633 37.884 38.487 0.049 0.000 1.008 527 N HN 0.426 nan 8.380 nan 0.000 0.424 528 L N 1.464 122.738 121.223 0.084 0.000 2.017 528 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 528 L C 2.350 179.205 176.870 -0.025 0.000 1.073 528 L CA 1.560 56.439 54.840 0.065 0.000 0.745 528 L CB -0.626 41.530 42.059 0.161 0.000 0.894 528 L HN 0.067 nan 8.230 nan 0.000 0.432 529 R N -1.129 119.375 120.500 0.006 0.000 2.094 529 R HA -0.201 4.139 4.340 -0.001 0.000 0.239 529 R C 2.184 178.412 176.300 -0.120 0.000 1.137 529 R CA 2.167 58.189 56.100 -0.130 0.000 0.943 529 R CB -0.225 30.076 30.300 0.002 0.000 0.850 529 R HN 0.318 nan 8.270 nan 0.000 0.433 530 M N 0.007 119.595 119.600 -0.020 0.000 2.108 530 M HA -0.216 4.264 4.480 -0.001 0.000 0.261 530 M C 2.550 178.854 176.300 0.007 0.000 1.066 530 M CA 1.286 56.589 55.300 0.005 0.000 1.107 530 M CB -1.176 31.443 32.600 0.031 0.000 1.356 530 M HN 0.363 nan 8.290 nan 0.000 0.406 531 C N -0.353 118.960 119.300 0.021 0.000 2.425 531 C HA -0.164 4.296 4.460 -0.001 0.000 0.277 531 C C 3.075 178.076 174.990 0.018 0.000 1.280 531 C CA 0.501 59.574 59.018 0.092 0.000 1.744 531 C CB -1.085 26.725 27.740 0.116 0.000 1.989 531 C HN 0.622 nan 8.230 nan 0.000 0.491 532 C N -0.231 118.995 119.300 -0.124 0.000 2.476 532 C HA -0.078 4.381 4.460 -0.001 0.000 0.278 532 C C 2.677 177.596 174.990 -0.117 0.000 1.274 532 C CA 0.636 59.525 59.018 -0.215 0.000 1.713 532 C CB -1.228 26.165 27.740 -0.579 0.000 2.039 532 C HN 0.579 nan 8.230 nan 0.000 0.484 533 E N 0.481 120.622 120.200 -0.099 0.000 2.136 533 E HA -0.257 4.093 4.350 -0.001 0.000 0.202 533 E C 2.054 178.653 176.600 -0.001 0.000 1.019 533 E CA 1.272 57.730 56.400 0.096 0.000 0.819 533 E CB -0.506 29.240 29.700 0.078 0.000 0.739 533 E HN 0.613 nan 8.360 nan 0.000 0.458 534 L N -0.164 121.019 121.223 -0.067 0.000 2.179 534 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 534 L C 2.315 178.938 176.870 -0.411 0.000 1.096 534 L CA 1.003 55.749 54.840 -0.156 0.000 0.779 534 L CB -0.321 41.699 42.059 -0.065 0.000 0.922 534 L HN 0.038 nan 8.230 nan 0.000 0.443 535 A N -0.208 122.308 122.820 -0.506 0.000 1.930 535 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 535 A C 2.070 179.473 177.584 -0.301 0.000 1.175 535 A CA 1.360 53.012 52.037 -0.642 0.000 0.627 535 A CB -0.578 18.183 19.000 -0.398 0.000 0.815 535 A HN 0.398 nan 8.150 nan 0.000 0.443 536 L N -0.553 120.590 121.223 -0.134 0.000 2.056 536 L HA -0.123 4.217 4.340 -0.001 0.000 0.207 536 L C 2.520 179.317 176.870 -0.122 0.000 1.078 536 L CA 1.987 56.780 54.840 -0.080 0.000 0.749 536 L CB -1.009 41.067 42.059 0.029 0.000 0.901 536 L HN 0.493 nan 8.230 nan 0.000 0.433 537 C N -0.114 119.119 119.300 -0.110 0.000 2.429 537 C HA -0.134 4.326 4.460 -0.001 0.000 0.277 537 C C 2.786 177.715 174.990 -0.102 0.000 1.262 537 C CA 0.781 59.748 59.018 -0.085 0.000 1.733 537 C CB -0.819 26.881 27.740 -0.066 0.000 2.010 537 C HN 0.461 nan 8.230 nan 0.000 0.483 538 K N 0.170 120.474 120.400 -0.160 0.000 2.228 538 K HA 0.035 4.354 4.320 -0.001 0.000 0.202 538 K C 1.895 178.416 176.600 -0.131 0.000 1.051 538 K CA 0.827 57.028 56.287 -0.143 0.000 0.960 538 K CB -0.512 31.868 32.500 -0.201 0.000 0.743 538 K HN 0.456 nan 8.250 nan 0.000 0.458 539 V N 0.794 120.600 119.914 -0.180 0.000 2.302 539 V HA -0.141 3.978 4.120 -0.001 0.000 0.243 539 V C 2.401 178.309 176.094 -0.310 0.000 1.036 539 V CA 1.032 63.200 62.300 -0.220 0.000 1.020 539 V CB -0.249 31.423 31.823 -0.251 0.000 0.657 539 V HN -0.080 nan 8.190 nan 0.000 0.453 540 V N 1.083 120.811 119.914 -0.310 0.000 2.469 540 V HA -0.220 3.899 4.120 -0.001 0.000 0.251 540 V C 2.034 178.249 176.094 0.201 0.000 1.064 540 V CA 1.951 64.171 62.300 -0.133 0.000 1.066 540 V CB -0.779 31.017 31.823 -0.046 0.000 0.667 540 V HN 0.600 nan 8.190 nan 0.000 0.461 541 N N 0.238 118.990 118.700 0.087 0.000 2.521 541 N HA -0.046 4.693 4.740 -0.001 0.000 0.188 541 N C 1.723 177.247 175.510 0.025 0.000 1.146 541 N CA 1.088 54.175 53.050 0.062 0.000 0.893 541 N CB -0.001 38.491 38.487 0.009 0.000 0.975 541 N HN 0.645 nan 8.380 nan 0.000 0.451 542 S N 0.105 115.907 115.700 0.169 0.000 2.605 542 S HA -0.027 4.442 4.470 -0.001 0.000 0.217 542 S C 1.513 176.376 174.600 0.439 0.000 0.958 542 S CA -0.420 57.944 58.200 0.272 0.000 0.919 542 S CB -0.633 62.755 63.200 0.313 0.000 0.780 542 S HN 0.494 nan 8.310 nan 0.000 0.507 543 H N 0.265 119.588 119.070 0.423 0.000 2.423 543 H HA -0.022 4.533 4.556 -0.001 0.000 0.297 543 H C 1.357 176.804 175.328 0.198 0.000 1.075 543 H CA 1.431 57.637 56.048 0.263 0.000 1.342 543 H CB -1.037 28.808 29.762 0.140 0.000 1.395 543 H HN 0.579 nan 8.280 nan 0.000 0.530 544 C N 1.881 121.092 119.300 -0.149 0.000 2.539 544 C HA 0.173 4.633 4.460 -0.001 0.000 0.271 544 C C 2.087 177.121 174.990 0.072 0.000 1.412 544 C CA 0.225 59.235 59.018 -0.014 0.000 1.729 544 C CB -1.269 26.395 27.740 -0.127 0.000 1.739 544 C HN 0.646 nan 8.230 nan 0.000 0.570 545 V N -5.111 114.896 119.914 0.155 0.000 3.276 545 V HA 0.376 4.495 4.120 -0.001 0.000 0.319 545 V C 0.044 176.276 176.094 0.230 0.000 1.476 545 V CA -0.361 62.043 62.300 0.173 0.000 1.097 545 V CB -1.010 30.920 31.823 0.179 0.000 0.988 545 V HN 0.204 nan 8.190 nan 0.000 0.473 546 F N 3.914 123.872 119.950 0.012 0.000 2.495 546 F HA 0.618 5.145 4.527 -0.001 0.000 0.365 546 F C -2.121 173.539 175.800 -0.232 0.000 1.090 546 F CA -2.481 55.363 58.000 -0.261 0.000 1.235 546 F CB 0.794 39.643 39.000 -0.252 0.000 1.119 546 F HN 0.044 nan 8.300 nan 0.000 0.562 547 P HA 0.110 nan 4.420 nan 0.000 0.267 547 P C 0.393 177.425 177.300 -0.447 0.000 1.209 547 P CA 0.213 62.991 63.100 -0.538 0.000 0.763 547 P CB 0.571 31.886 31.700 -0.641 0.000 0.816 548 R N 2.621 122.975 120.500 -0.244 0.000 2.136 548 R HA -0.271 4.068 4.340 -0.001 0.000 0.242 548 R C 1.629 177.787 176.300 -0.237 0.000 1.131 548 R CA 2.165 58.154 56.100 -0.184 0.000 0.937 548 R CB -0.398 29.828 30.300 -0.124 0.000 0.863 548 R HN 0.554 nan 8.270 nan 0.000 0.435 549 E N 0.091 120.143 120.200 -0.247 0.000 2.219 549 E HA -0.213 4.136 4.350 -0.001 0.000 0.198 549 E C 1.811 178.236 176.600 -0.291 0.000 0.998 549 E CA 1.062 57.336 56.400 -0.210 0.000 0.818 549 E CB -0.072 29.519 29.700 -0.183 0.000 0.741 549 E HN 0.367 nan 8.360 nan 0.000 0.477 550 L N -0.119 120.805 121.223 -0.499 0.000 2.253 550 L HA 0.014 4.354 4.340 -0.001 0.000 0.205 550 L C 2.221 178.589 176.870 -0.836 0.000 1.078 550 L CA 0.505 54.899 54.840 -0.743 0.000 0.805 550 L CB 0.038 41.497 42.059 -1.000 0.000 0.963 550 L HN -0.018 nan 8.230 nan 0.000 0.459 551 K N 0.148 120.273 120.400 -0.458 0.000 2.113 551 K HA -0.243 4.076 4.320 -0.001 0.000 0.208 551 K C 1.784 178.232 176.600 -0.254 0.000 1.047 551 K CA 1.710 57.866 56.287 -0.219 0.000 0.928 551 K CB 0.112 32.575 32.500 -0.062 0.000 0.716 551 K HN 0.369 nan 8.250 nan 0.000 0.446 552 E N -0.415 119.624 120.200 -0.269 0.000 2.107 552 E HA -0.127 4.222 4.350 -0.001 0.000 0.191 552 E C 1.946 178.389 176.600 -0.262 0.000 0.982 552 E CA 0.911 57.187 56.400 -0.207 0.000 0.809 552 E CB 0.182 29.788 29.700 -0.156 0.000 0.756 552 E HN 0.051 nan 8.360 nan 0.000 0.459 553 V N 1.148 120.827 119.914 -0.392 0.000 2.255 553 V HA -0.275 3.845 4.120 -0.001 0.000 0.247 553 V C 2.019 177.664 176.094 -0.749 0.000 1.051 553 V CA 1.806 63.796 62.300 -0.516 0.000 1.018 553 V CB -0.611 30.879 31.823 -0.555 0.000 0.641 553 V HN 0.302 nan 8.190 nan 0.000 0.445 554 F N 0.355 119.823 119.950 -0.803 0.000 2.102 554 F HA -0.204 4.322 4.527 -0.001 0.000 0.298 554 F C 2.640 178.250 175.800 -0.317 0.000 1.105 554 F CA 0.777 58.382 58.000 -0.659 0.000 1.239 554 F CB -0.656 38.130 39.000 -0.356 0.000 0.991 554 F HN 0.182 nan 8.300 nan 0.000 0.474 555 A N -0.207 122.572 122.820 -0.069 0.000 1.927 555 A HA -0.315 4.004 4.320 -0.001 0.000 0.220 555 A C 2.266 179.831 177.584 -0.031 0.000 1.185 555 A CA 2.426 54.421 52.037 -0.070 0.000 0.639 555 A CB -1.141 17.801 19.000 -0.097 0.000 0.820 555 A HN 0.393 nan 8.150 nan 0.000 0.451 556 S N -1.899 113.770 115.700 -0.050 0.000 2.395 556 S HA -0.115 4.354 4.470 -0.001 0.000 0.225 556 S C 1.773 176.490 174.600 0.195 0.000 1.027 556 S CA 1.137 59.359 58.200 0.036 0.000 0.965 556 S CB -0.482 62.725 63.200 0.012 0.000 0.812 556 S HN 0.669 nan 8.310 nan 0.000 0.482 557 W N 2.256 123.588 121.300 0.054 0.000 2.363 557 W HA 0.102 4.761 4.660 -0.001 0.000 0.296 557 W C 2.671 179.201 176.519 0.019 0.000 1.212 557 W CA 0.492 57.860 57.345 0.039 0.000 1.260 557 W CB -1.253 28.238 29.460 0.052 0.000 1.131 557 W HN 0.412 nan 8.180 nan 0.000 0.530 558 R N 0.373 121.016 120.500 0.238 0.000 2.070 558 R HA -0.138 4.201 4.340 -0.001 0.000 0.232 558 R C 2.407 178.761 176.300 0.089 0.000 1.138 558 R CA 1.709 57.885 56.100 0.127 0.000 0.936 558 R CB -0.866 29.462 30.300 0.047 0.000 0.839 558 R HN 0.090 nan 8.270 nan 0.000 0.429 559 L N 0.505 121.768 121.223 0.067 0.000 1.990 559 L HA -0.256 4.084 4.340 -0.001 0.000 0.213 559 L C 2.893 179.799 176.870 0.059 0.000 1.072 559 L CA 1.607 56.477 54.840 0.050 0.000 0.755 559 L CB -0.449 41.632 42.059 0.036 0.000 0.889 559 L HN 0.310 nan 8.230 nan 0.000 0.432 560 R N -1.011 119.539 120.500 0.082 0.000 2.092 560 R HA -0.139 4.200 4.340 -0.001 0.000 0.231 560 R C 2.299 178.634 176.300 0.059 0.000 1.119 560 R CA 1.619 57.764 56.100 0.075 0.000 0.970 560 R CB -0.725 29.637 30.300 0.104 0.000 0.864 560 R HN 0.464 nan 8.270 nan 0.000 0.440 561 C N 0.008 119.351 119.300 0.072 0.000 2.440 561 C HA -0.030 4.429 4.460 -0.001 0.000 0.278 561 C C 2.862 177.871 174.990 0.032 0.000 1.295 561 C CA 0.702 59.746 59.018 0.043 0.000 1.738 561 C CB -0.897 26.873 27.740 0.050 0.000 1.987 561 C HN 0.547 nan 8.230 nan 0.000 0.492 562 A N 0.541 123.385 122.820 0.040 0.000 1.930 562 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 562 A C 1.973 179.569 177.584 0.021 0.000 1.175 562 A CA 1.480 53.536 52.037 0.031 0.000 0.627 562 A CB -0.507 18.516 19.000 0.039 0.000 0.815 562 A HN 0.705 nan 8.150 nan 0.000 0.443 563 E N -0.393 119.821 120.200 0.023 0.000 2.153 563 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 563 E C 1.909 178.514 176.600 0.009 0.000 0.988 563 E CA 0.772 57.181 56.400 0.015 0.000 0.811 563 E CB -0.100 29.611 29.700 0.017 0.000 0.746 563 E HN 0.358 nan 8.360 nan 0.000 0.466 564 R N -0.458 120.047 120.500 0.009 0.000 2.280 564 R HA 0.005 4.345 4.340 -0.001 0.000 0.207 564 R C 1.484 177.783 176.300 -0.001 0.000 1.043 564 R CA 0.913 57.014 56.100 0.002 0.000 1.006 564 R CB -0.140 30.159 30.300 -0.000 0.000 0.885 564 R HN 0.357 nan 8.270 nan 0.000 0.467 565 G N 1.228 110.028 108.800 0.001 0.000 2.157 565 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.239 565 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.239 565 G C 0.268 175.165 174.900 -0.006 0.000 0.982 565 G CA 0.038 45.136 45.100 -0.003 0.000 0.650 565 G HN 0.371 nan 8.290 nan 0.000 0.527 566 R N -0.019 120.480 120.500 -0.002 0.000 2.718 566 R HA 0.269 4.608 4.340 -0.001 0.000 0.307 566 R C 0.847 177.147 176.300 0.000 0.000 1.244 566 R CA -0.013 56.083 56.100 -0.007 0.000 1.348 566 R CB 0.454 30.748 30.300 -0.011 0.000 1.304 566 R HN 0.414 nan 8.270 nan 0.000 0.663 567 E N 1.940 122.145 120.200 0.008 0.000 2.331 567 E HA -0.211 4.138 4.350 -0.001 0.000 0.199 567 E C 1.166 177.774 176.600 0.014 0.000 1.008 567 E CA 1.695 58.109 56.400 0.025 0.000 0.843 567 E CB 0.266 29.988 29.700 0.036 0.000 0.761 567 E HN 0.462 nan 8.360 nan 0.000 0.507 568 D N 0.490 120.883 120.400 -0.012 0.000 2.219 568 D HA -0.192 4.448 4.640 -0.001 0.000 0.205 568 D C 1.781 178.064 176.300 -0.028 0.000 0.970 568 D CA 0.555 54.533 54.000 -0.036 0.000 0.851 568 D CB -0.099 40.666 40.800 -0.058 0.000 0.943 568 D HN 0.247 nan 8.370 nan 0.000 0.488 569 I N 2.308 122.866 120.570 -0.020 0.000 2.286 569 I HA -0.203 3.966 4.170 -0.001 0.000 0.248 569 I C 2.965 179.076 176.117 -0.010 0.000 1.115 569 I CA 0.668 61.953 61.300 -0.025 0.000 1.392 569 I CB -1.582 36.397 38.000 -0.035 0.000 1.065 569 I HN 0.042 nan 8.210 nan 0.000 0.418 570 A N 0.926 123.762 122.820 0.026 0.000 1.917 570 A HA -0.265 4.054 4.320 -0.001 0.000 0.219 570 A C 2.034 179.671 177.584 0.089 0.000 1.182 570 A CA 2.444 54.534 52.037 0.088 0.000 0.633 570 A CB -0.980 18.091 19.000 0.118 0.000 0.819 570 A HN 0.425 nan 8.150 nan 0.000 0.448 571 D N -1.187 119.250 120.400 0.061 0.000 2.123 571 D HA -0.061 4.578 4.640 -0.001 0.000 0.200 571 D C 2.261 178.616 176.300 0.090 0.000 0.976 571 D CA 0.949 54.998 54.000 0.082 0.000 0.831 571 D CB -0.149 40.698 40.800 0.079 0.000 0.974 571 D HN 0.347 nan 8.370 nan 0.000 0.469 572 R N 0.234 120.766 120.500 0.053 0.000 2.091 572 R HA -0.114 4.226 4.340 -0.001 0.000 0.238 572 R C 2.324 178.642 176.300 0.030 0.000 1.136 572 R CA 0.704 56.829 56.100 0.042 0.000 0.959 572 R CB -0.521 29.780 30.300 0.002 0.000 0.856 572 R HN 0.274 nan 8.270 nan 0.000 0.437 573 L N 0.529 121.749 121.223 -0.005 0.000 1.994 573 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 573 L C 2.418 179.337 176.870 0.082 0.000 1.071 573 L CA 1.342 56.145 54.840 -0.062 0.000 0.745 573 L CB -0.241 41.673 42.059 -0.241 0.000 0.892 573 L HN 0.188 nan 8.230 nan 0.000 0.431 574 I N -1.318 119.324 120.570 0.120 0.000 2.208 574 I HA -0.342 3.827 4.170 -0.001 0.000 0.245 574 I C 2.793 178.941 176.117 0.053 0.000 1.097 574 I CA 1.341 62.597 61.300 -0.073 0.000 1.363 574 I CB -0.345 37.468 38.000 -0.312 0.000 1.051 574 I HN 0.272 nan 8.210 nan 0.000 0.413 575 S N 0.730 116.520 115.700 0.149 0.000 2.351 575 S HA -0.252 4.217 4.470 -0.001 0.000 0.220 575 S C 2.296 177.064 174.600 0.279 0.000 1.035 575 S CA 1.689 60.052 58.200 0.271 0.000 1.031 575 S CB -0.345 62.950 63.200 0.157 0.000 0.928 575 S HN 0.480 nan 8.310 nan 0.000 0.433 576 A N 0.825 123.748 122.820 0.172 0.000 1.927 576 A HA -0.129 4.190 4.320 -0.001 0.000 0.220 576 A C 2.381 180.087 177.584 0.203 0.000 1.185 576 A CA 2.547 54.676 52.037 0.155 0.000 0.639 576 A CB -1.201 17.846 19.000 0.079 0.000 0.820 576 A HN 0.657 nan 8.150 nan 0.000 0.451 577 S N -0.371 115.464 115.700 0.226 0.000 2.329 577 S HA -0.009 4.460 4.470 -0.001 0.000 0.215 577 S C 1.862 176.648 174.600 0.310 0.000 1.031 577 S CA 1.090 59.465 58.200 0.291 0.000 0.985 577 S CB -0.520 62.933 63.200 0.422 0.000 0.917 577 S HN 0.428 nan 8.310 nan 0.000 0.441 578 L N -0.311 121.085 121.223 0.289 0.000 2.156 578 L HA 0.096 4.435 4.340 -0.001 0.000 0.208 578 L C 1.643 178.561 176.870 0.080 0.000 1.095 578 L CA 1.724 56.719 54.840 0.259 0.000 0.770 578 L CB -0.461 41.703 42.059 0.174 0.000 0.914 578 L HN 0.271 nan 8.230 nan 0.000 0.439 579 F N -1.469 118.625 119.950 0.239 0.000 2.390 579 F HA -0.010 4.516 4.527 -0.001 0.000 0.281 579 F C 2.253 178.134 175.800 0.135 0.000 1.016 579 F CA 0.203 58.303 58.000 0.166 0.000 1.286 579 F CB -0.385 38.679 39.000 0.108 0.000 1.134 579 F HN -0.212 nan 8.300 nan 0.000 0.597 580 L N 0.214 121.623 121.223 0.310 0.000 2.046 580 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 580 L C 1.433 178.423 176.870 0.201 0.000 1.077 580 L CA 1.832 56.797 54.840 0.208 0.000 0.747 580 L CB -0.202 41.957 42.059 0.166 0.000 0.896 580 L HN 0.157 nan 8.230 nan 0.000 0.432 581 R N -2.529 118.118 120.500 0.244 0.000 2.546 581 R HA 0.083 4.422 4.340 -0.001 0.000 0.320 581 R C 0.172 176.719 176.300 0.413 0.000 1.021 581 R CA -0.155 56.112 56.100 0.278 0.000 1.088 581 R CB 0.707 31.154 30.300 0.245 0.000 1.278 581 R HN 0.213 nan 8.270 nan 0.000 0.557 582 F N -1.494 118.536 119.950 0.133 0.000 1.772 582 F HA 0.191 4.717 4.527 -0.001 0.000 0.237 582 F C 1.009 176.781 175.800 -0.047 0.000 1.224 582 F CA -0.033 58.035 58.000 0.113 0.000 1.315 582 F CB -0.151 38.944 39.000 0.160 0.000 1.872 582 F HN -0.207 nan 8.300 nan 0.000 0.307 583 L N 0.143 121.277 121.223 -0.149 0.000 2.005 583 L HA -0.231 4.108 4.340 -0.001 0.000 0.207 583 L C 2.379 179.128 176.870 -0.202 0.000 1.072 583 L CA 1.877 56.541 54.840 -0.293 0.000 0.744 583 L CB -0.667 41.244 42.059 -0.247 0.000 0.895 583 L HN 0.376 nan 8.230 nan 0.000 0.433 584 C N -0.303 118.980 119.300 -0.028 0.000 2.432 584 C HA -0.092 4.367 4.460 -0.001 0.000 0.277 584 C C 0.287 175.218 174.990 -0.099 0.000 1.249 584 C CA 0.606 59.628 59.018 0.008 0.000 1.725 584 C CB -1.716 26.090 27.740 0.109 0.000 2.028 584 C HN 0.379 nan 8.230 nan 0.000 0.477 585 P HA -0.096 nan 4.420 nan 0.000 0.215 585 P C 1.644 178.558 177.300 -0.644 0.000 1.157 585 P CA 2.542 65.481 63.100 -0.268 0.000 0.868 585 P CB -0.245 31.360 31.700 -0.158 0.000 0.788 586 A N -0.750 121.406 122.820 -1.106 0.000 1.948 586 A HA -0.214 4.106 4.320 -0.001 0.000 0.220 586 A C 2.234 179.588 177.584 -0.383 0.000 1.177 586 A CA 1.651 53.066 52.037 -1.036 0.000 0.636 586 A CB -1.735 16.738 19.000 -0.879 0.000 0.815 586 A HN 0.144 nan 8.150 nan 0.000 0.449 587 I N -1.199 119.227 120.570 -0.239 0.000 2.315 587 I HA -0.254 3.915 4.170 -0.001 0.000 0.248 587 I C 2.762 178.866 176.117 -0.022 0.000 1.117 587 I CA 1.237 62.499 61.300 -0.062 0.000 1.404 587 I CB -0.217 37.792 38.000 0.015 0.000 1.071 587 I HN 0.361 nan 8.210 nan 0.000 0.419 588 M N -0.455 119.120 119.600 -0.043 0.000 2.123 588 M HA -0.070 4.410 4.480 -0.001 0.000 0.263 588 M C 0.534 176.873 176.300 0.064 0.000 1.069 588 M CA 1.358 56.670 55.300 0.021 0.000 1.133 588 M CB 0.023 32.641 32.600 0.031 0.000 1.356 588 M HN 0.034 nan 8.290 nan 0.000 0.415 589 S N 0.042 115.774 115.700 0.053 0.000 2.150 589 S HA 0.269 4.739 4.470 -0.001 0.000 0.171 589 S C -2.099 172.580 174.600 0.133 0.000 1.620 589 S CA -1.083 57.204 58.200 0.144 0.000 1.190 589 S CB 0.717 64.069 63.200 0.253 0.000 1.102 589 S HN 0.066 nan 8.310 nan 0.000 0.464 590 P HA -0.073 nan 4.420 nan 0.000 0.222 590 P C 1.292 178.622 177.300 0.051 0.000 1.147 590 P CA 0.816 63.951 63.100 0.058 0.000 0.790 590 P CB -0.019 31.701 31.700 0.033 0.000 0.780 591 S N -0.409 115.280 115.700 -0.018 0.000 2.414 591 S HA 0.004 4.473 4.470 -0.001 0.000 0.227 591 S C 1.658 176.204 174.600 -0.091 0.000 1.022 591 S CA 0.781 58.901 58.200 -0.135 0.000 0.958 591 S CB -1.200 61.744 63.200 -0.426 0.000 0.797 591 S HN 0.140 nan 8.310 nan 0.000 0.493 592 L N -0.586 120.634 121.223 -0.005 0.000 2.599 592 L HA 0.312 4.651 4.340 -0.001 0.000 0.230 592 L C 0.436 177.287 176.870 -0.032 0.000 1.141 592 L CA 0.469 55.319 54.840 0.016 0.000 0.877 592 L CB -0.321 41.798 42.059 0.100 0.000 1.009 592 L HN 0.219 nan 8.230 nan 0.000 0.447 593 F N -0.642 119.291 119.950 -0.028 0.000 2.775 593 F HA 0.374 4.900 4.527 -0.001 0.000 0.313 593 F C 1.531 177.320 175.800 -0.019 0.000 1.121 593 F CA 0.063 58.058 58.000 -0.007 0.000 1.206 593 F CB 0.740 39.721 39.000 -0.032 0.000 1.052 593 F HN 0.049 nan 8.300 nan 0.000 0.524 594 G N 0.328 109.173 108.800 0.076 0.000 2.205 594 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.261 594 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.261 594 G C 1.271 176.174 174.900 0.005 0.000 0.980 594 G CA 0.695 45.813 45.100 0.030 0.000 0.632 594 G HN 0.381 nan 8.290 nan 0.000 0.533 595 L N -0.864 120.361 121.223 0.004 0.000 2.109 595 L HA 0.259 4.598 4.340 -0.001 0.000 0.207 595 L C 1.516 178.314 176.870 -0.120 0.000 1.086 595 L CA 0.899 55.705 54.840 -0.056 0.000 0.760 595 L CB -0.359 41.660 42.059 -0.066 0.000 0.910 595 L HN 0.268 nan 8.230 nan 0.000 0.437 596 M N -1.674 117.848 119.600 -0.131 0.000 2.619 596 M HA 0.210 4.689 4.480 -0.001 0.000 0.297 596 M C 0.427 176.668 176.300 -0.098 0.000 1.229 596 M CA -0.429 54.758 55.300 -0.188 0.000 0.860 596 M CB 1.782 34.152 32.600 -0.384 0.000 1.741 596 M HN -0.242 nan 8.290 nan 0.000 0.462 597 Q N 1.330 121.087 119.800 -0.072 0.000 2.016 597 Q HA 0.012 4.352 4.340 -0.001 0.000 0.200 597 Q C -0.204 175.792 176.000 -0.007 0.000 0.978 597 Q CA 1.826 57.614 55.803 -0.026 0.000 0.833 597 Q CB 0.480 29.214 28.738 -0.007 0.000 0.895 597 Q HN 0.674 nan 8.270 nan 0.000 0.427 598 E N -1.635 118.592 120.200 0.044 0.000 2.264 598 E HA 0.289 4.639 4.350 -0.001 0.000 0.260 598 E C -1.211 175.473 176.600 0.140 0.000 0.961 598 E CA -0.850 55.610 56.400 0.101 0.000 0.834 598 E CB 0.899 30.693 29.700 0.156 0.000 1.230 598 E HN 0.120 nan 8.360 nan 0.000 0.412 599 Y N 1.638 122.028 120.300 0.150 0.000 2.480 599 Y HA 0.101 4.650 4.550 -0.001 0.000 0.338 599 Y C -1.563 174.345 175.900 0.014 0.000 1.220 599 Y CA -1.191 56.973 58.100 0.106 0.000 1.430 599 Y CB 0.192 38.682 38.460 0.051 0.000 1.311 599 Y HN 0.331 nan 8.280 nan 0.000 0.575 600 P HA 0.009 nan 4.420 nan 0.000 0.274 600 P C -0.998 176.186 177.300 -0.194 0.000 1.237 600 P CA -0.503 62.320 63.100 -0.462 0.000 0.793 600 P CB 0.666 32.059 31.700 -0.512 0.000 0.977 601 D N -0.129 120.133 120.400 -0.231 0.000 2.378 601 D HA -0.091 4.548 4.640 -0.001 0.000 0.238 601 D C 1.053 177.280 176.300 -0.121 0.000 1.180 601 D CA -0.202 53.720 54.000 -0.130 0.000 0.895 601 D CB 0.458 41.191 40.800 -0.113 0.000 1.192 601 D HN 0.562 nan 8.370 nan 0.000 0.438 602 E N -0.030 120.119 120.200 -0.085 0.000 2.171 602 E HA -0.346 4.004 4.350 -0.001 0.000 0.197 602 E C 1.749 178.301 176.600 -0.081 0.000 0.997 602 E CA 1.454 57.810 56.400 -0.073 0.000 0.810 602 E CB 0.065 29.729 29.700 -0.060 0.000 0.738 602 E HN 0.655 nan 8.360 nan 0.000 0.467 603 Q N -0.574 119.170 119.800 -0.094 0.000 2.096 603 Q HA -0.090 4.249 4.340 -0.001 0.000 0.197 603 Q C 1.866 177.798 176.000 -0.113 0.000 0.964 603 Q CA 1.800 57.542 55.803 -0.101 0.000 0.838 603 Q CB 0.122 28.799 28.738 -0.101 0.000 0.906 603 Q HN 0.215 nan 8.270 nan 0.000 0.444 604 T N -0.098 114.368 114.554 -0.146 0.000 2.867 604 T HA -0.099 4.250 4.350 -0.001 0.000 0.268 604 T C 1.860 176.478 174.700 -0.137 0.000 1.057 604 T CA 1.130 63.125 62.100 -0.174 0.000 1.136 604 T CB -0.220 68.462 68.868 -0.311 0.000 0.874 604 T HN 0.197 nan 8.240 nan 0.000 0.466 605 S N 0.754 116.383 115.700 -0.117 0.000 2.368 605 S HA -0.115 4.354 4.470 -0.001 0.000 0.224 605 S C 2.223 176.807 174.600 -0.027 0.000 1.029 605 S CA 1.134 59.302 58.200 -0.053 0.000 0.988 605 S CB -0.149 63.032 63.200 -0.033 0.000 0.838 605 S HN 0.280 nan 8.310 nan 0.000 0.462 606 R N 0.960 121.436 120.500 -0.041 0.000 2.092 606 R HA 0.035 4.374 4.340 -0.001 0.000 0.231 606 R C 2.175 178.462 176.300 -0.020 0.000 1.119 606 R CA 2.278 58.362 56.100 -0.026 0.000 0.970 606 R CB -1.412 28.860 30.300 -0.047 0.000 0.864 606 R HN 0.353 nan 8.270 nan 0.000 0.440 607 T N 0.992 115.521 114.554 -0.043 0.000 2.788 607 T HA -0.067 4.282 4.350 -0.001 0.000 0.268 607 T C 1.666 176.366 174.700 0.000 0.000 1.044 607 T CA 1.543 63.624 62.100 -0.031 0.000 1.139 607 T CB -0.134 68.699 68.868 -0.058 0.000 0.867 607 T HN 0.143 nan 8.240 nan 0.000 0.454 608 L N 0.414 121.635 121.223 -0.003 0.000 2.131 608 L HA -0.041 4.299 4.340 -0.001 0.000 0.206 608 L C 2.934 179.830 176.870 0.044 0.000 1.087 608 L CA 0.987 55.843 54.840 0.027 0.000 0.767 608 L CB -0.885 41.187 42.059 0.021 0.000 0.917 608 L HN 0.214 nan 8.230 nan 0.000 0.441 609 T N 0.429 115.006 114.554 0.038 0.000 2.720 609 T HA -0.169 4.181 4.350 -0.001 0.000 0.268 609 T C 1.932 176.670 174.700 0.064 0.000 1.037 609 T CA 1.388 63.520 62.100 0.053 0.000 1.144 609 T CB -0.216 68.683 68.868 0.052 0.000 0.864 609 T HN 0.174 nan 8.240 nan 0.000 0.444 610 L N -0.035 121.223 121.223 0.059 0.000 2.044 610 L HA 0.020 4.360 4.340 -0.001 0.000 0.205 610 L C 2.431 179.336 176.870 0.058 0.000 1.075 610 L CA 1.035 55.914 54.840 0.065 0.000 0.747 610 L CB -0.566 41.534 42.059 0.068 0.000 0.903 610 L HN 0.228 nan 8.230 nan 0.000 0.435 611 I N 0.298 120.902 120.570 0.057 0.000 2.118 611 I HA -0.355 3.815 4.170 -0.001 0.000 0.241 611 I C 2.836 178.997 176.117 0.075 0.000 1.070 611 I CA 1.483 62.820 61.300 0.063 0.000 1.327 611 I CB -0.514 37.559 38.000 0.122 0.000 1.034 611 I HN 0.224 nan 8.210 nan 0.000 0.405 612 A N 0.346 123.216 122.820 0.083 0.000 1.908 612 A HA -0.301 4.019 4.320 -0.001 0.000 0.218 612 A C 2.256 179.896 177.584 0.092 0.000 1.181 612 A CA 2.193 54.282 52.037 0.085 0.000 0.627 612 A CB -0.533 18.508 19.000 0.068 0.000 0.818 612 A HN 0.282 nan 8.150 nan 0.000 0.445 613 K N 0.031 120.489 120.400 0.097 0.000 2.009 613 K HA -0.146 4.173 4.320 -0.001 0.000 0.210 613 K C 1.963 178.655 176.600 0.155 0.000 1.049 613 K CA 2.036 58.399 56.287 0.127 0.000 0.929 613 K CB -0.821 31.762 32.500 0.138 0.000 0.714 613 K HN 0.517 nan 8.250 nan 0.000 0.440 614 V N -0.349 119.663 119.914 0.164 0.000 2.407 614 V HA -0.164 3.956 4.120 -0.001 0.000 0.248 614 V C 1.976 178.126 176.094 0.094 0.000 1.055 614 V CA 1.698 64.112 62.300 0.190 0.000 1.049 614 V CB -0.435 31.454 31.823 0.109 0.000 0.662 614 V HN 0.253 nan 8.190 nan 0.000 0.455 615 I N 0.153 120.764 120.570 0.069 0.000 2.286 615 I HA -0.148 4.021 4.170 -0.001 0.000 0.245 615 I C 2.697 178.767 176.117 -0.078 0.000 1.104 615 I CA 2.062 63.370 61.300 0.014 0.000 1.397 615 I CB -1.222 36.825 38.000 0.079 0.000 1.072 615 I HN 0.428 nan 8.210 nan 0.000 0.417 616 Q N 1.914 121.717 119.800 0.006 0.000 2.077 616 Q HA -0.235 4.104 4.340 -0.001 0.000 0.206 616 Q C 1.859 177.803 176.000 -0.094 0.000 0.989 616 Q CA 2.097 57.892 55.803 -0.013 0.000 0.853 616 Q CB -0.428 28.345 28.738 0.059 0.000 0.907 616 Q HN 0.380 nan 8.270 nan 0.000 0.418 617 N N -0.712 117.938 118.700 -0.083 0.000 2.223 617 N HA -0.115 4.624 4.740 -0.001 0.000 0.185 617 N C 1.249 176.661 175.510 -0.164 0.000 1.016 617 N CA 0.965 53.916 53.050 -0.165 0.000 0.863 617 N CB -0.260 38.018 38.487 -0.349 0.000 0.983 617 N HN 0.265 nan 8.380 nan 0.000 0.429 618 L N 0.542 121.655 121.223 -0.184 0.000 2.023 618 L HA 0.093 4.432 4.340 -0.001 0.000 0.205 618 L C 1.982 178.512 176.870 -0.567 0.000 1.073 618 L CA 1.534 56.222 54.840 -0.254 0.000 0.745 618 L CB -1.125 40.776 42.059 -0.263 0.000 0.900 618 L HN 0.127 nan 8.230 nan 0.000 0.435 619 A N -0.225 122.213 122.820 -0.636 0.000 1.917 619 A HA -0.249 4.070 4.320 -0.001 0.000 0.219 619 A C 1.962 179.254 177.584 -0.487 0.000 1.182 619 A CA 2.062 53.630 52.037 -0.780 0.000 0.633 619 A CB -0.875 17.482 19.000 -1.072 0.000 0.819 619 A HN 0.633 nan 8.150 nan 0.000 0.448 620 N N -1.435 117.103 118.700 -0.270 0.000 2.512 620 N HA -0.000 4.739 4.740 -0.001 0.000 0.183 620 N C -0.250 175.290 175.510 0.050 0.000 1.073 620 N CA 0.572 53.584 53.050 -0.063 0.000 0.911 620 N CB -0.525 37.932 38.487 -0.050 0.000 0.964 620 N HN 0.447 nan 8.380 nan 0.000 0.447 621 F N -0.251 119.634 119.950 -0.108 0.000 3.091 621 F HA -0.256 4.270 4.527 -0.001 0.000 0.288 621 F C -0.317 175.276 175.800 -0.344 0.000 0.907 621 F CA 0.131 57.951 58.000 -0.300 0.000 1.028 621 F CB -2.473 36.237 39.000 -0.482 0.000 1.022 621 F HN -0.199 nan 8.300 nan 0.000 0.665 622 S N -0.374 115.313 115.700 -0.021 0.000 2.454 622 S HA 0.605 5.074 4.470 -0.001 0.000 0.306 622 S C 0.149 174.720 174.600 -0.049 0.000 1.100 622 S CA -1.339 56.828 58.200 -0.055 0.000 1.087 622 S CB 2.199 65.340 63.200 -0.098 0.000 1.019 622 S HN 0.184 nan 8.310 nan 0.000 0.480 623 K N 1.173 121.571 120.400 -0.004 0.000 2.138 623 K HA 0.380 4.699 4.320 -0.001 0.000 0.251 623 K C -0.573 175.883 176.600 -0.240 0.000 1.015 623 K CA -0.249 55.989 56.287 -0.081 0.000 0.917 623 K CB 0.403 32.953 32.500 0.082 0.000 1.021 623 K HN 0.462 nan 8.250 nan 0.000 0.485 624 F N -0.227 119.738 119.950 0.025 0.000 2.378 624 F HA 0.098 4.624 4.527 -0.001 0.000 0.319 624 F C 1.581 177.376 175.800 -0.009 0.000 1.155 624 F CA -0.025 57.963 58.000 -0.019 0.000 1.157 624 F CB 1.004 39.963 39.000 -0.068 0.000 1.252 624 F HN 0.565 nan 8.300 nan 0.000 0.550 625 T N -1.937 112.724 114.554 0.178 0.000 3.388 625 T HA 0.109 4.458 4.350 -0.001 0.000 0.254 625 T C 0.606 175.346 174.700 0.066 0.000 1.002 625 T CA 0.554 62.711 62.100 0.094 0.000 1.164 625 T CB 0.370 69.275 68.868 0.062 0.000 1.184 625 T HN 0.560 nan 8.240 nan 0.000 0.399 626 S N -0.045 115.683 115.700 0.045 0.000 2.126 626 S HA 0.167 4.636 4.470 -0.001 0.000 0.242 626 S C 1.249 175.857 174.600 0.013 0.000 0.898 626 S CA -0.465 57.752 58.200 0.029 0.000 1.395 626 S CB 0.099 63.318 63.200 0.033 0.000 0.966 626 S HN 0.207 nan 8.310 nan 0.000 0.435 627 K N 1.926 122.332 120.400 0.010 0.000 2.296 627 K HA 0.080 4.399 4.320 -0.001 0.000 0.200 627 K C 0.201 176.757 176.600 -0.074 0.000 1.048 627 K CA 0.958 57.243 56.287 -0.003 0.000 0.966 627 K CB -0.008 32.501 32.500 0.014 0.000 0.754 627 K HN 0.539 nan 8.250 nan 0.000 0.466 628 E N 1.138 121.269 120.200 -0.115 0.000 3.351 628 E HA 0.086 4.435 4.350 -0.001 0.000 0.220 628 E C -0.402 175.954 176.600 -0.406 0.000 1.150 628 E CA -0.156 56.035 56.400 -0.349 0.000 1.359 628 E CB 0.634 30.238 29.700 -0.159 0.000 1.365 628 E HN 0.039 nan 8.360 nan 0.000 0.434 629 D N 0.732 120.959 120.400 -0.287 0.000 2.219 629 D HA -0.094 4.546 4.640 -0.001 0.000 0.205 629 D C 1.105 177.379 176.300 -0.043 0.000 0.970 629 D CA 0.889 54.839 54.000 -0.084 0.000 0.851 629 D CB 0.169 40.993 40.800 0.041 0.000 0.943 629 D HN 0.432 nan 8.370 nan 0.000 0.488 630 F N -1.494 118.441 119.950 -0.024 0.000 2.695 630 F HA 0.336 4.862 4.527 -0.001 0.000 0.303 630 F C 1.456 177.285 175.800 0.048 0.000 1.091 630 F CA -0.241 57.771 58.000 0.020 0.000 1.300 630 F CB -0.507 38.497 39.000 0.006 0.000 1.071 630 F HN -0.211 nan 8.300 nan 0.000 0.578 631 L N 0.607 121.557 121.223 -0.455 0.000 2.640 631 L HA 0.359 4.698 4.340 -0.001 0.000 0.230 631 L C 2.378 178.876 176.870 -0.620 0.000 1.123 631 L CA 0.384 54.812 54.840 -0.688 0.000 0.900 631 L CB -0.187 40.960 42.059 -1.520 0.000 1.146 631 L HN 0.394 nan 8.230 nan 0.000 0.484 632 G N 1.097 109.782 108.800 -0.192 0.000 2.450 632 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.220 632 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.220 632 G C 1.387 176.340 174.900 0.089 0.000 1.130 632 G CA 0.936 46.068 45.100 0.052 0.000 0.760 632 G HN 0.559 nan 8.290 nan 0.000 0.557 633 F N -0.256 119.705 119.950 0.018 0.000 2.373 633 F HA 0.091 4.617 4.527 -0.001 0.000 0.300 633 F C 2.032 177.869 175.800 0.062 0.000 1.080 633 F CA 0.772 58.793 58.000 0.036 0.000 1.417 633 F CB -0.183 38.828 39.000 0.018 0.000 1.070 633 F HN 0.005 nan 8.300 nan 0.000 0.546 634 M N 0.701 119.905 119.600 -0.659 0.000 2.502 634 M HA 0.030 4.509 4.480 -0.001 0.000 0.243 634 M C 1.118 177.419 176.300 0.003 0.000 1.130 634 M CA 0.344 55.392 55.300 -0.418 0.000 1.055 634 M CB -1.068 31.272 32.600 -0.434 0.000 1.457 634 M HN 0.223 nan 8.290 nan 0.000 0.488 635 N N 1.092 119.831 118.700 0.065 0.000 2.223 635 N HA -0.175 4.564 4.740 -0.001 0.000 0.185 635 N C 1.606 177.084 175.510 -0.054 0.000 1.016 635 N CA 0.976 54.054 53.050 0.047 0.000 0.863 635 N CB -0.170 38.379 38.487 0.103 0.000 0.983 635 N HN 0.475 nan 8.380 nan 0.000 0.429 636 E N 0.076 120.270 120.200 -0.010 0.000 2.077 636 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 636 E C 1.756 178.308 176.600 -0.079 0.000 0.989 636 E CA 0.646 57.026 56.400 -0.033 0.000 0.800 636 E CB -0.207 29.510 29.700 0.027 0.000 0.746 636 E HN 0.343 nan 8.360 nan 0.000 0.452 637 F N 1.453 121.293 119.950 -0.183 0.000 2.126 637 F HA -0.193 4.334 4.527 -0.001 0.000 0.299 637 F C 2.020 177.606 175.800 -0.356 0.000 1.096 637 F CA 1.331 59.202 58.000 -0.216 0.000 1.255 637 F CB -0.202 38.692 39.000 -0.178 0.000 0.997 637 F HN -0.019 nan 8.300 nan 0.000 0.479 638 L N 0.005 120.956 121.223 -0.452 0.000 2.056 638 L HA -0.172 4.167 4.340 -0.001 0.000 0.207 638 L C 2.402 178.308 176.870 -1.607 0.000 1.078 638 L CA 1.661 55.924 54.840 -0.961 0.000 0.749 638 L CB -0.803 40.820 42.059 -0.727 0.000 0.901 638 L HN 0.113 nan 8.230 nan 0.000 0.433 639 E N 0.265 119.797 120.200 -1.113 0.000 2.077 639 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 639 E C 2.324 178.502 176.600 -0.704 0.000 0.989 639 E CA 1.084 56.894 56.400 -0.983 0.000 0.800 639 E CB -0.155 29.361 29.700 -0.306 0.000 0.746 639 E HN 0.382 nan 8.360 nan 0.000 0.452 640 L N 0.847 121.763 121.223 -0.511 0.000 2.127 640 L HA -0.192 4.148 4.340 -0.001 0.000 0.211 640 L C 1.775 178.399 176.870 -0.409 0.000 1.089 640 L CA 0.964 55.587 54.840 -0.360 0.000 0.757 640 L CB -0.106 41.786 42.059 -0.279 0.000 0.899 640 L HN 0.121 nan 8.230 nan 0.000 0.434 641 E N -1.792 118.026 120.200 -0.637 0.000 2.498 641 E HA -0.041 4.308 4.350 -0.001 0.000 0.203 641 E C 1.627 178.073 176.600 -0.256 0.000 1.013 641 E CA -0.063 56.029 56.400 -0.512 0.000 0.927 641 E CB 0.083 29.303 29.700 -0.801 0.000 1.012 641 E HN 0.504 nan 8.360 nan 0.000 0.482 642 W N 1.611 122.831 121.300 -0.132 0.000 2.298 642 W HA -0.239 4.420 4.660 -0.001 0.000 0.328 642 W C 2.420 178.989 176.519 0.084 0.000 1.259 642 W CA 1.028 58.391 57.345 0.030 0.000 1.251 642 W CB -0.708 28.810 29.460 0.097 0.000 1.161 642 W HN 0.204 nan 8.180 nan 0.000 0.466 643 G N -0.105 108.860 108.800 0.275 0.000 2.446 643 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.217 643 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.217 643 G C 1.495 176.470 174.900 0.125 0.000 1.168 643 G CA 1.820 47.021 45.100 0.169 0.000 0.771 643 G HN 0.334 nan 8.290 nan 0.000 0.551 644 S N -0.126 115.612 115.700 0.062 0.000 2.423 644 S HA -0.084 4.386 4.470 -0.001 0.000 0.231 644 S C 2.321 176.974 174.600 0.089 0.000 1.014 644 S CA 1.807 60.037 58.200 0.050 0.000 0.965 644 S CB -0.247 62.948 63.200 -0.009 0.000 0.785 644 S HN 0.299 nan 8.310 nan 0.000 0.495 645 M N 1.772 121.415 119.600 0.073 0.000 2.098 645 M HA 0.042 4.521 4.480 -0.001 0.000 0.262 645 M C 2.377 178.823 176.300 0.244 0.000 1.072 645 M CA 2.108 57.451 55.300 0.071 0.000 1.133 645 M CB -0.913 31.595 32.600 -0.153 0.000 1.344 645 M HN 0.475 nan 8.290 nan 0.000 0.414 646 Q N -0.512 119.504 119.800 0.360 0.000 2.152 646 Q HA -0.255 4.084 4.340 -0.001 0.000 0.206 646 Q C 1.937 178.079 176.000 0.236 0.000 0.985 646 Q CA 1.819 57.850 55.803 0.379 0.000 0.863 646 Q CB -0.141 28.753 28.738 0.260 0.000 0.904 646 Q HN 0.589 nan 8.270 nan 0.000 0.422 647 Q N -0.560 119.350 119.800 0.184 0.000 2.167 647 Q HA -0.128 4.211 4.340 -0.001 0.000 0.202 647 Q C 1.758 177.867 176.000 0.180 0.000 0.970 647 Q CA 0.918 56.806 55.803 0.141 0.000 0.855 647 Q CB -0.307 28.483 28.738 0.087 0.000 0.911 647 Q HN 0.430 nan 8.270 nan 0.000 0.438 648 F N 0.978 120.971 119.950 0.072 0.000 2.146 648 F HA -0.113 4.413 4.527 -0.001 0.000 0.298 648 F C 1.880 177.716 175.800 0.059 0.000 1.096 648 F CA 0.978 59.012 58.000 0.056 0.000 1.275 648 F CB -0.184 38.877 39.000 0.102 0.000 1.008 648 F HN -0.038 nan 8.300 nan 0.000 0.480 649 L N -1.176 120.129 121.223 0.135 0.000 2.201 649 L HA -0.210 4.129 4.340 -0.001 0.000 0.212 649 L C 2.166 179.024 176.870 -0.020 0.000 1.105 649 L CA 1.108 55.961 54.840 0.022 0.000 0.775 649 L CB -0.771 41.402 42.059 0.191 0.000 0.913 649 L HN 0.227 nan 8.230 nan 0.000 0.440 650 Y N 0.773 121.034 120.300 -0.064 0.000 2.286 650 Y HA -0.147 4.403 4.550 -0.001 0.000 0.293 650 Y C 2.409 178.242 175.900 -0.112 0.000 1.124 650 Y CA 1.288 59.351 58.100 -0.063 0.000 1.178 650 Y CB 0.144 38.584 38.460 -0.034 0.000 1.010 650 Y HN 0.145 nan 8.280 nan 0.000 0.536 651 E N 0.131 120.283 120.200 -0.081 0.000 2.274 651 E HA -0.098 4.252 4.350 -0.001 0.000 0.194 651 E C 1.581 178.022 176.600 -0.266 0.000 0.996 651 E CA 1.198 57.485 56.400 -0.188 0.000 0.840 651 E CB -0.143 29.382 29.700 -0.291 0.000 0.772 651 E HN 0.673 nan 8.360 nan 0.000 0.491 652 I N -1.900 118.440 120.570 -0.383 0.000 3.855 652 I HA 0.185 4.354 4.170 -0.001 0.000 0.327 652 I C 0.568 176.624 176.117 -0.103 0.000 1.359 652 I CA 0.047 61.133 61.300 -0.357 0.000 1.142 652 I CB 0.385 37.843 38.000 -0.903 0.000 1.041 652 I HN -0.095 nan 8.210 nan 0.000 0.403 653 S N -1.154 114.445 115.700 -0.168 0.000 2.949 653 S HA 0.340 4.809 4.470 -0.001 0.000 0.246 653 S C -0.048 174.388 174.600 -0.273 0.000 0.899 653 S CA -0.577 57.547 58.200 -0.126 0.000 1.091 653 S CB -0.484 62.664 63.200 -0.086 0.000 1.199 653 S HN 0.412 nan 8.310 nan 0.000 0.507 654 N N 0.360 118.898 118.700 -0.270 0.000 2.081 654 N HA 0.359 5.098 4.740 -0.001 0.000 0.230 654 N C -0.626 174.796 175.510 -0.146 0.000 1.351 654 N CA -0.256 52.623 53.050 -0.284 0.000 0.840 654 N CB 0.468 38.691 38.487 -0.439 0.000 1.189 654 N HN 0.337 nan 8.380 nan 0.000 0.503 655 L N 1.537 122.695 121.223 -0.108 0.000 2.559 655 L HA 0.054 4.393 4.340 -0.001 0.000 0.282 655 L C -0.406 176.429 176.870 -0.059 0.000 1.232 655 L CA 0.977 55.775 54.840 -0.070 0.000 0.885 655 L CB 0.386 42.405 42.059 -0.067 0.000 1.131 655 L HN 0.155 nan 8.230 nan 0.000 0.498 656 D N 3.884 124.260 120.400 -0.040 0.000 2.863 656 D HA 0.210 4.850 4.640 -0.001 0.000 0.323 656 D C 0.528 176.814 176.300 -0.024 0.000 1.286 656 D CA -0.001 53.981 54.000 -0.029 0.000 0.921 656 D CB 0.174 40.963 40.800 -0.019 0.000 1.024 656 D HN 0.749 nan 8.370 nan 0.000 0.505 657 T N -0.005 114.531 114.554 -0.030 0.000 2.800 657 T HA 0.331 4.681 4.350 -0.001 0.000 0.266 657 T C 1.648 176.337 174.700 -0.020 0.000 0.939 657 T CA 0.008 62.093 62.100 -0.026 0.000 1.199 657 T CB -0.434 68.414 68.868 -0.033 0.000 0.899 657 T HN 0.302 nan 8.240 nan 0.000 0.555 658 L N 1.917 123.132 121.223 -0.015 0.000 2.275 658 L HA 0.463 4.802 4.340 -0.001 0.000 0.215 658 L C 2.251 179.115 176.870 -0.011 0.000 1.119 658 L CA 2.622 57.456 54.840 -0.011 0.000 0.790 658 L CB -1.654 40.401 42.059 -0.007 0.000 0.919 658 L HN 1.091 nan 8.230 nan 0.000 0.443 659 T N -3.440 111.106 114.554 -0.012 0.000 2.232 659 T HA 0.428 4.778 4.350 -0.001 0.000 0.164 659 T C 1.434 176.124 174.700 -0.016 0.000 0.764 659 T CA 1.394 63.487 62.100 -0.012 0.000 0.938 659 T CB -0.581 68.281 68.868 -0.010 0.000 2.863 659 T HN 1.905 nan 8.240 nan 0.000 0.384 660 N N 0.097 118.787 118.700 -0.016 0.000 2.721 660 N HA 0.026 4.766 4.740 -0.001 0.000 0.249 660 N C 1.553 177.050 175.510 -0.021 0.000 1.072 660 N CA 1.972 55.011 53.050 -0.020 0.000 0.710 660 N CB -2.347 36.126 38.487 -0.024 0.000 0.993 660 N HN 1.780 nan 8.380 nan 0.000 0.547 661 S N -1.206 114.484 115.700 -0.018 0.000 2.389 661 S HA 0.247 4.717 4.470 -0.001 0.000 0.231 661 S C 2.100 176.688 174.600 -0.020 0.000 1.052 661 S CA 2.654 60.844 58.200 -0.017 0.000 1.053 661 S CB -1.246 61.946 63.200 -0.013 0.000 0.886 661 S HN 2.545 nan 8.310 nan 0.000 0.456 667 Y N 2.707 123.004 120.300 -0.005 0.000 2.319 667 Y HA 0.646 5.195 4.550 -0.001 0.000 0.328 667 Y C 0.236 176.147 175.900 0.019 0.000 1.133 667 Y CA -0.941 57.161 58.100 0.004 0.000 1.265 667 Y CB 0.643 39.107 38.460 0.007 0.000 1.218 667 Y HN 0.567 nan 8.280 nan 0.000 0.508 668 I N 3.667 124.252 120.570 0.024 0.000 2.359 668 I HA 0.192 4.361 4.170 -0.001 0.000 0.294 668 I C -0.473 175.665 176.117 0.035 0.000 0.987 668 I CA -1.196 60.134 61.300 0.050 0.000 1.225 668 I CB 1.627 39.657 38.000 0.050 0.000 1.366 668 I HN 0.753 nan 8.210 nan 0.000 0.466 669 D N 5.181 125.603 120.400 0.037 0.000 2.435 669 D HA 0.072 4.712 4.640 -0.001 0.000 0.230 669 D C 0.960 177.258 176.300 -0.004 0.000 1.215 669 D CA -0.219 53.788 54.000 0.012 0.000 0.947 669 D CB 0.637 41.437 40.800 0.001 0.000 1.048 669 D HN 0.332 nan 8.370 nan 0.000 0.512 670 L N 4.055 125.275 121.223 -0.004 0.000 2.017 670 L HA 0.080 4.419 4.340 -0.001 0.000 0.208 670 L C 2.089 178.911 176.870 -0.081 0.000 1.073 670 L CA 2.040 56.862 54.840 -0.030 0.000 0.745 670 L CB -0.935 41.115 42.059 -0.014 0.000 0.894 670 L HN 0.486 nan 8.230 nan 0.000 0.432 671 G N -0.980 107.793 108.800 -0.045 0.000 2.418 671 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.217 671 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.217 671 G C 1.838 176.656 174.900 -0.136 0.000 1.158 671 G CA 0.671 45.727 45.100 -0.074 0.000 0.771 671 G HN 0.377 nan 8.290 nan 0.000 0.545 672 R N 0.225 120.687 120.500 -0.063 0.000 2.096 672 R HA -0.068 4.271 4.340 -0.001 0.000 0.235 672 R C 2.368 178.609 176.300 -0.098 0.000 1.127 672 R CA 1.356 57.420 56.100 -0.060 0.000 0.968 672 R CB -0.092 30.182 30.300 -0.043 0.000 0.861 672 R HN 0.278 nan 8.270 nan 0.000 0.440 673 E N 0.571 120.699 120.200 -0.120 0.000 2.072 673 E HA -0.153 4.196 4.350 -0.001 0.000 0.190 673 E C 2.146 178.665 176.600 -0.134 0.000 0.982 673 E CA 0.841 57.164 56.400 -0.128 0.000 0.803 673 E CB -0.160 29.475 29.700 -0.107 0.000 0.755 673 E HN 0.376 nan 8.360 nan 0.000 0.453 674 L N 1.009 122.085 121.223 -0.244 0.000 2.083 674 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 674 L C 2.702 179.441 176.870 -0.219 0.000 1.083 674 L CA 1.173 55.827 54.840 -0.311 0.000 0.752 674 L CB -0.413 41.236 42.059 -0.683 0.000 0.899 674 L HN 0.099 nan 8.230 nan 0.000 0.433 675 S N -0.972 114.537 115.700 -0.318 0.000 2.382 675 S HA -0.182 4.288 4.470 -0.001 0.000 0.228 675 S C 1.964 176.615 174.600 0.084 0.000 1.027 675 S CA 1.982 60.157 58.200 -0.040 0.000 0.991 675 S CB -0.194 63.016 63.200 0.017 0.000 0.823 675 S HN 0.423 nan 8.310 nan 0.000 0.469 676 T N 2.332 116.903 114.554 0.029 0.000 2.812 676 T HA 0.138 4.488 4.350 -0.001 0.000 0.264 676 T C 1.718 176.478 174.700 0.100 0.000 1.042 676 T CA 0.994 63.122 62.100 0.046 0.000 1.140 676 T CB -0.381 68.478 68.868 -0.015 0.000 0.870 676 T HN 0.295 nan 8.240 nan 0.000 0.445 677 L N 0.443 121.743 121.223 0.128 0.000 2.046 677 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 677 L C 2.597 179.654 176.870 0.312 0.000 1.077 677 L CA 1.961 56.928 54.840 0.211 0.000 0.747 677 L CB -0.374 41.816 42.059 0.218 0.000 0.896 677 L HN 0.448 nan 8.230 nan 0.000 0.432 678 H N -0.432 118.783 119.070 0.242 0.000 2.321 678 H HA -0.160 4.395 4.556 -0.001 0.000 0.300 678 H C 2.068 177.461 175.328 0.109 0.000 1.087 678 H CA 1.876 57.960 56.048 0.060 0.000 1.319 678 H CB 0.011 29.731 29.762 -0.070 0.000 1.379 678 H HN 0.363 nan 8.280 nan 0.000 0.501 679 A N 0.957 123.835 122.820 0.096 0.000 1.877 679 A HA -0.107 4.212 4.320 -0.001 0.000 0.216 679 A C 2.562 180.181 177.584 0.058 0.000 1.186 679 A CA 1.608 53.685 52.037 0.067 0.000 0.620 679 A CB -0.929 18.145 19.000 0.123 0.000 0.822 679 A HN 0.495 nan 8.150 nan 0.000 0.443 680 L N -0.739 120.525 121.223 0.069 0.000 1.994 680 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 680 L C 2.530 179.430 176.870 0.049 0.000 1.071 680 L CA 1.321 56.198 54.840 0.061 0.000 0.745 680 L CB -0.576 41.526 42.059 0.072 0.000 0.892 680 L HN 0.365 nan 8.230 nan 0.000 0.431 681 L N -1.788 119.473 121.223 0.064 0.000 2.217 681 L HA -0.201 4.138 4.340 -0.001 0.000 0.211 681 L C 2.409 179.286 176.870 0.012 0.000 1.107 681 L CA 0.864 55.737 54.840 0.055 0.000 0.783 681 L CB -0.570 41.562 42.059 0.122 0.000 0.919 681 L HN 0.511 nan 8.230 nan 0.000 0.442 682 W N 1.768 122.913 121.300 -0.259 0.000 2.381 682 W HA -0.219 4.441 4.660 -0.001 0.000 0.301 682 W C 2.205 178.636 176.519 -0.146 0.000 1.205 682 W CA 1.804 58.981 57.345 -0.279 0.000 1.285 682 W CB 0.166 29.346 29.460 -0.467 0.000 1.133 682 W HN 0.286 nan 8.180 nan 0.000 0.521 683 E N -0.019 120.143 120.200 -0.063 0.000 2.150 683 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 683 E C 1.901 178.415 176.600 -0.144 0.000 0.985 683 E CA 1.254 57.588 56.400 -0.110 0.000 0.814 683 E CB -0.140 29.553 29.700 -0.010 0.000 0.752 683 E HN 0.052 nan 8.360 nan 0.000 0.466 684 V N 1.373 121.224 119.914 -0.105 0.000 3.041 684 V HA -0.138 3.981 4.120 -0.001 0.000 0.260 684 V C 2.200 178.219 176.094 -0.125 0.000 1.105 684 V CA 0.641 62.892 62.300 -0.082 0.000 1.125 684 V CB -0.231 31.576 31.823 -0.026 0.000 0.730 684 V HN 0.353 nan 8.190 nan 0.000 0.479 685 L N 0.404 121.501 121.223 -0.210 0.000 2.017 685 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 685 L C 0.103 176.851 176.870 -0.203 0.000 1.073 685 L CA 1.872 56.577 54.840 -0.225 0.000 0.745 685 L CB -1.847 39.999 42.059 -0.355 0.000 0.894 685 L HN 0.377 nan 8.230 nan 0.000 0.432 686 P HA -0.174 nan 4.420 nan 0.000 0.223 686 P C 1.141 178.375 177.300 -0.111 0.000 1.144 686 P CA 1.092 64.088 63.100 -0.174 0.000 0.783 686 P CB 0.064 31.656 31.700 -0.180 0.000 0.771 687 Q N -1.551 118.191 119.800 -0.097 0.000 2.392 687 Q HA 0.186 4.526 4.340 -0.001 0.000 0.203 687 Q C 0.645 176.617 176.000 -0.046 0.000 0.917 687 Q CA 0.280 56.046 55.803 -0.062 0.000 0.939 687 Q CB -0.153 28.555 28.738 -0.050 0.000 1.063 687 Q HN 0.268 nan 8.270 nan 0.000 0.516 688 L N -0.153 121.038 121.223 -0.052 0.000 2.400 688 L HA 0.494 4.834 4.340 -0.001 0.000 0.264 688 L C 0.466 177.315 176.870 -0.036 0.000 1.061 688 L CA -0.932 53.887 54.840 -0.035 0.000 0.799 688 L CB 1.297 43.338 42.059 -0.030 0.000 1.240 688 L HN -0.034 nan 8.230 nan 0.000 0.461 689 S N -0.711 114.974 115.700 -0.024 0.000 2.713 689 S HA 0.320 4.789 4.470 -0.001 0.000 0.283 689 S C 0.612 175.199 174.600 -0.022 0.000 1.161 689 S CA -0.931 57.255 58.200 -0.022 0.000 0.999 689 S CB 1.463 64.654 63.200 -0.014 0.000 1.039 689 S HN 0.562 nan 8.310 nan 0.000 0.548 690 K N 0.564 120.952 120.400 -0.020 0.000 2.103 690 K HA -0.157 4.162 4.320 -0.001 0.000 0.207 690 K C 1.677 178.269 176.600 -0.014 0.000 1.048 690 K CA 1.702 57.978 56.287 -0.018 0.000 0.930 690 K CB -0.317 32.174 32.500 -0.015 0.000 0.716 690 K HN 0.553 nan 8.250 nan 0.000 0.444 691 E N 1.195 121.388 120.200 -0.011 0.000 2.015 691 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 691 E C 2.100 178.696 176.600 -0.006 0.000 0.991 691 E CA 1.411 57.806 56.400 -0.008 0.000 0.802 691 E CB -0.525 29.171 29.700 -0.006 0.000 0.759 691 E HN 0.319 nan 8.360 nan 0.000 0.447 692 A N 0.850 123.667 122.820 -0.006 0.000 1.903 692 A HA -0.238 4.082 4.320 -0.001 0.000 0.219 692 A C 2.296 179.878 177.584 -0.003 0.000 1.191 692 A CA 1.776 53.813 52.037 -0.001 0.000 0.638 692 A CB -1.000 17.999 19.000 -0.001 0.000 0.823 692 A HN 0.234 nan 8.150 nan 0.000 0.451 693 L N -0.982 120.234 121.223 -0.013 0.000 2.141 693 L HA -0.122 4.218 4.340 -0.001 0.000 0.209 693 L C 2.453 179.316 176.870 -0.013 0.000 1.094 693 L CA 0.737 55.566 54.840 -0.019 0.000 0.763 693 L CB -0.352 41.689 42.059 -0.031 0.000 0.908 693 L HN 0.379 nan 8.230 nan 0.000 0.437 694 L N -0.560 120.657 121.223 -0.009 0.000 2.217 694 L HA -0.172 4.167 4.340 -0.001 0.000 0.211 694 L C 2.331 179.201 176.870 -0.000 0.000 1.107 694 L CA 1.110 55.947 54.840 -0.006 0.000 0.783 694 L CB -0.240 41.816 42.059 -0.006 0.000 0.919 694 L HN 0.206 nan 8.230 nan 0.000 0.442 695 K N -0.061 120.340 120.400 0.001 0.000 2.366 695 K HA 0.019 4.339 4.320 -0.001 0.000 0.198 695 K C 1.469 178.084 176.600 0.023 0.000 1.044 695 K CA 0.609 56.896 56.287 0.000 0.000 0.973 695 K CB 0.152 32.648 32.500 -0.006 0.000 0.767 695 K HN 0.295 nan 8.250 nan 0.000 0.475 696 L N 0.499 121.743 121.223 0.035 0.000 2.627 696 L HA 0.118 4.458 4.340 -0.001 0.000 0.232 696 L C 1.366 178.245 176.870 0.014 0.000 1.150 696 L CA -0.228 54.654 54.840 0.070 0.000 0.917 696 L CB -0.863 41.207 42.059 0.018 0.000 1.104 696 L HN 0.274 nan 8.230 nan 0.000 0.445 697 G N 2.487 111.308 108.800 0.036 0.000 2.700 697 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.350 697 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.350 697 G C -0.836 174.048 174.900 -0.028 0.000 1.250 697 G CA 0.738 45.856 45.100 0.029 0.000 0.978 697 G HN 0.374 nan 8.290 nan 0.000 0.551 698 P HA 0.112 nan 4.420 nan 0.000 0.241 698 P C 2.073 179.285 177.300 -0.146 0.000 1.191 698 P CA 0.658 63.723 63.100 -0.058 0.000 0.771 698 P CB 0.009 31.710 31.700 0.002 0.000 0.929 699 L N 0.599 121.624 121.223 -0.331 0.000 2.042 699 L HA -0.077 4.262 4.340 -0.001 0.000 0.210 699 L C -0.686 176.110 176.870 -0.123 0.000 1.076 699 L CA 2.501 57.121 54.840 -0.365 0.000 0.749 699 L CB -1.963 39.739 42.059 -0.596 0.000 0.893 699 L HN 0.030 nan 8.230 nan 0.000 0.432 700 P HA -0.170 nan 4.420 nan 0.000 0.216 700 P C 1.158 178.497 177.300 0.065 0.000 1.150 700 P CA 1.601 64.706 63.100 0.008 0.000 0.837 700 P CB -0.106 31.587 31.700 -0.013 0.000 0.786 701 R N -0.748 119.767 120.500 0.024 0.000 2.200 701 R HA 0.113 4.453 4.340 -0.001 0.000 0.208 701 R C 1.989 178.296 176.300 0.012 0.000 1.033 701 R CA 0.680 56.802 56.100 0.037 0.000 1.000 701 R CB -1.559 28.754 30.300 0.021 0.000 0.906 701 R HN 0.127 nan 8.270 nan 0.000 0.462 702 L N 0.776 121.992 121.223 -0.011 0.000 2.083 702 L HA -0.111 4.228 4.340 -0.001 0.000 0.209 702 L C 2.189 179.012 176.870 -0.079 0.000 1.083 702 L CA 1.335 56.161 54.840 -0.025 0.000 0.752 702 L CB -0.445 41.622 42.059 0.014 0.000 0.899 702 L HN 0.196 nan 8.230 nan 0.000 0.433 703 L N -0.810 120.387 121.223 -0.045 0.000 2.179 703 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 703 L C 2.810 179.655 176.870 -0.043 0.000 1.096 703 L CA 1.102 55.945 54.840 0.005 0.000 0.779 703 L CB -0.542 41.620 42.059 0.171 0.000 0.922 703 L HN 0.342 nan 8.230 nan 0.000 0.443 704 S N -0.989 114.749 115.700 0.064 0.000 2.371 704 S HA -0.150 4.319 4.470 -0.001 0.000 0.224 704 S C 1.547 176.058 174.600 -0.149 0.000 1.029 704 S CA 0.977 59.148 58.200 -0.047 0.000 0.978 704 S CB -0.375 62.928 63.200 0.172 0.000 0.833 704 S HN 0.322 nan 8.310 nan 0.000 0.466 705 D N 1.964 122.305 120.400 -0.097 0.000 2.149 705 D HA 0.006 4.645 4.640 -0.001 0.000 0.198 705 D C 1.881 178.066 176.300 -0.192 0.000 0.990 705 D CA 1.028 54.957 54.000 -0.117 0.000 0.839 705 D CB -0.405 40.346 40.800 -0.081 0.000 0.948 705 D HN 0.455 nan 8.370 nan 0.000 0.460 706 I N 0.687 121.111 120.570 -0.244 0.000 2.163 706 I HA -0.238 3.931 4.170 -0.001 0.000 0.240 706 I C 2.356 178.210 176.117 -0.438 0.000 1.081 706 I CA 0.831 61.899 61.300 -0.387 0.000 1.353 706 I CB -0.181 37.495 38.000 -0.541 0.000 1.054 706 I HN -0.117 nan 8.210 nan 0.000 0.407 707 S N 0.090 115.533 115.700 -0.428 0.000 2.383 707 S HA -0.200 4.269 4.470 -0.001 0.000 0.229 707 S C 2.031 176.439 174.600 -0.320 0.000 1.030 707 S CA 1.971 59.876 58.200 -0.492 0.000 1.002 707 S CB -0.416 62.133 63.200 -1.084 0.000 0.829 707 S HN 0.472 nan 8.310 nan 0.000 0.467 708 T N 2.258 116.659 114.554 -0.255 0.000 2.643 708 T HA -0.047 4.302 4.350 -0.001 0.000 0.264 708 T C 2.179 176.791 174.700 -0.147 0.000 1.045 708 T CA 1.306 63.313 62.100 -0.156 0.000 1.155 708 T CB -0.595 68.205 68.868 -0.113 0.000 0.863 708 T HN 0.470 nan 8.240 nan 0.000 0.420 709 A N 0.785 123.503 122.820 -0.171 0.000 2.032 709 A HA -0.035 4.284 4.320 -0.001 0.000 0.221 709 A C 2.164 179.650 177.584 -0.163 0.000 1.165 709 A CA 1.282 53.220 52.037 -0.166 0.000 0.645 709 A CB -0.863 18.014 19.000 -0.205 0.000 0.807 709 A HN 0.493 nan 8.150 nan 0.000 0.453 710 L N -1.182 119.928 121.223 -0.189 0.000 2.552 710 L HA -0.046 4.293 4.340 -0.001 0.000 0.227 710 L C 2.228 179.038 176.870 -0.101 0.000 1.146 710 L CA 1.283 56.030 54.840 -0.155 0.000 0.858 710 L CB -0.000 41.948 42.059 -0.185 0.000 0.969 710 L HN 0.652 nan 8.230 nan 0.000 0.451 711 R N -3.073 117.371 120.500 -0.093 0.000 2.541 711 R HA 0.232 4.572 4.340 -0.001 0.000 0.332 711 R C 0.436 176.707 176.300 -0.049 0.000 0.951 711 R CA 0.502 56.568 56.100 -0.058 0.000 1.136 711 R CB -0.501 29.773 30.300 -0.043 0.000 1.449 711 R HN 0.038 nan 8.270 nan 0.000 0.531 712 N N 2.519 121.182 118.700 -0.060 0.000 2.678 712 N HA 0.387 5.126 4.740 -0.001 0.000 0.231 712 N C -2.485 172.991 175.510 -0.056 0.000 1.038 712 N CA -1.566 51.453 53.050 -0.050 0.000 0.932 712 N CB 0.265 38.722 38.487 -0.050 0.000 1.176 712 N HN 0.075 nan 8.380 nan 0.000 0.511 713 P HA 0.000 nan 4.420 nan 0.000 0.216 713 P CA 0.000 63.073 63.100 -0.045 0.000 0.800 713 P CB 0.000 31.680 31.700 -0.033 0.000 0.726