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 3k9k_1_A DATA FIRST_RESID 439 DATA SEQUENCE KVKKLDKWVP HELTENQKNR RFEVSSSLIL RNHNEPFLDR IVTCDEKWIL DATA SEQUENCE YDNRXXXXXX XXXXXXXXXX XXXXXXPKKV MVTIWWSAAG LIHYSFLNPG DATA SEQUENCE ETITSEKYAQ EIDEMNQKLQ RLQLALVRRK RPILLHDNAR PHVAQPTLQK DATA SEQUENCE LNELGYEVLP HPPYSPDLLP TNYHVFKHLN NFLQGKRFHN QQDAENAFQE DATA SEQUENCE FVESQSTDFY WTGINQLISR WQKCVDCNGS YFD 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 439 K HA 0.000 nan 4.320 nan 0.000 0.191 439 K C 0.000 176.675 176.600 0.125 0.000 0.988 439 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 439 K CB 0.000 32.342 32.500 -0.263 0.000 1.064 440 V N -1.594 118.550 119.914 0.384 0.000 2.934 440 V HA 0.281 4.541 4.120 0.235 0.000 0.256 440 V C -1.410 174.955 176.094 0.452 0.000 1.791 440 V CA -1.451 61.178 62.300 0.548 0.000 0.927 440 V CB 1.307 33.316 31.823 0.311 0.000 1.354 440 V HN 0.580 nan 8.190 nan 0.000 0.455 441 K N 2.272 122.750 120.400 0.130 0.000 2.350 441 K HA 0.463 4.924 4.320 0.235 0.000 0.279 441 K C -0.415 176.128 176.600 -0.094 0.000 1.027 441 K CA -0.181 55.977 56.287 -0.214 0.000 0.969 441 K CB 1.356 33.586 32.500 -0.451 0.000 0.954 441 K HN 0.847 nan 8.250 nan 0.000 0.474 442 K N 3.087 123.435 120.400 -0.086 0.000 2.482 442 K HA 0.172 4.632 4.320 0.235 0.000 0.251 442 K C 0.085 176.664 176.600 -0.034 0.000 0.936 442 K CA -0.561 55.676 56.287 -0.083 0.000 0.791 442 K CB 0.837 33.258 32.500 -0.131 0.000 1.213 442 K HN 0.532 nan 8.250 nan 0.000 0.428 443 L N 3.780 124.989 121.223 -0.022 0.000 4.111 443 L HA -0.385 4.096 4.340 0.235 0.000 0.428 443 L C -0.306 176.586 176.870 0.036 0.000 1.149 443 L CA 1.273 56.133 54.840 0.034 0.000 0.981 443 L CB -1.044 41.071 42.059 0.093 0.000 1.914 443 L HN 1.078 nan 8.230 nan 0.000 1.016 444 D N -2.962 117.414 120.400 -0.040 0.000 2.183 444 D HA -0.104 4.677 4.640 0.235 0.000 0.166 444 D C 0.278 176.490 176.300 -0.147 0.000 0.927 444 D CA 1.346 55.296 54.000 -0.083 0.000 0.984 444 D CB -0.152 40.636 40.800 -0.021 0.000 1.093 444 D HN 0.385 nan 8.370 nan 0.000 0.521 445 K N 0.074 120.423 120.400 -0.085 0.000 2.208 445 K HA 0.381 4.842 4.320 0.235 0.000 0.247 445 K C -0.289 176.302 176.600 -0.016 0.000 0.953 445 K CA -0.448 55.811 56.287 -0.047 0.000 0.837 445 K CB 0.636 33.196 32.500 0.099 0.000 1.131 445 K HN -0.003 nan 8.250 nan 0.000 0.431 446 W N 1.980 123.350 121.300 0.117 0.000 2.510 446 W HA 0.176 4.976 4.660 0.234 0.000 0.388 446 W C 0.214 176.779 176.519 0.078 0.000 1.092 446 W CA -0.544 56.853 57.345 0.087 0.000 1.562 446 W CB 0.496 30.010 29.460 0.091 0.000 1.603 446 W HN 0.075 nan 8.180 nan 0.000 0.396 447 V N 7.199 127.296 119.914 0.305 0.000 2.495 447 V HA 0.468 4.728 4.120 0.235 0.000 0.298 447 V C -1.946 174.153 176.094 0.008 0.000 1.031 447 V CA -3.084 59.283 62.300 0.112 0.000 0.871 447 V CB 1.515 33.455 31.823 0.196 0.000 0.988 447 V HN 0.118 nan 8.190 nan 0.000 0.432 448 P HA -0.076 nan 4.420 nan 0.000 0.271 448 P C 0.549 177.872 177.300 0.038 0.000 1.197 448 P CA 0.508 63.552 63.100 -0.095 0.000 0.777 448 P CB 0.303 31.899 31.700 -0.172 0.000 0.827 449 H N 1.088 120.149 119.070 -0.015 0.000 2.372 449 H HA 0.026 4.723 4.556 0.235 0.000 0.301 449 H C 0.089 175.443 175.328 0.043 0.000 1.065 449 H CA 1.164 57.216 56.048 0.006 0.000 1.364 449 H CB 0.731 30.494 29.762 0.002 0.000 1.406 449 H HN 0.424 nan 8.280 nan 0.000 0.521 450 E N 1.256 121.536 120.200 0.134 0.000 2.199 450 E HA 0.249 4.740 4.350 0.235 0.000 0.265 450 E C -0.590 176.069 176.600 0.098 0.000 0.882 450 E CA -0.600 55.863 56.400 0.106 0.000 0.759 450 E CB 2.797 32.562 29.700 0.107 0.000 1.148 450 E HN 0.237 nan 8.360 nan 0.000 0.412 451 L N 2.274 123.569 121.223 0.120 0.000 2.360 451 L HA 0.107 4.588 4.340 0.235 0.000 0.276 451 L C 1.296 178.204 176.870 0.065 0.000 1.121 451 L CA -0.118 54.779 54.840 0.096 0.000 0.845 451 L CB 0.420 42.518 42.059 0.066 0.000 1.143 451 L HN 0.536 nan 8.230 nan 0.000 0.452 452 T N 0.406 114.997 114.554 0.062 0.000 2.724 452 T HA -0.103 4.387 4.350 0.235 0.000 0.324 452 T C 1.147 175.868 174.700 0.035 0.000 1.071 452 T CA 0.040 62.168 62.100 0.047 0.000 1.061 452 T CB 0.787 69.684 68.868 0.048 0.000 0.990 452 T HN 0.785 nan 8.240 nan 0.000 0.543 453 E N 0.908 121.122 120.200 0.022 0.000 2.265 453 E HA -0.138 4.353 4.350 0.235 0.000 0.196 453 E C 1.789 178.391 176.600 0.004 0.000 0.996 453 E CA 1.768 58.172 56.400 0.007 0.000 0.832 453 E CB -0.068 29.631 29.700 -0.002 0.000 0.756 453 E HN 0.748 nan 8.360 nan 0.000 0.491 454 N N -0.350 118.360 118.700 0.017 0.000 2.402 454 N HA -0.099 4.782 4.740 0.235 0.000 0.174 454 N C 1.523 177.052 175.510 0.030 0.000 1.027 454 N CA 0.329 53.390 53.050 0.018 0.000 0.891 454 N CB -0.375 38.124 38.487 0.019 0.000 1.016 454 N HN 0.229 nan 8.380 nan 0.000 0.439 455 Q N 1.408 121.237 119.800 0.049 0.000 2.096 455 Q HA -0.171 4.310 4.340 0.235 0.000 0.208 455 Q C 1.804 177.823 176.000 0.032 0.000 0.993 455 Q CA 2.009 57.853 55.803 0.069 0.000 0.862 455 Q CB -0.203 28.607 28.738 0.120 0.000 0.915 455 Q HN 0.622 nan 8.270 nan 0.000 0.416 456 K N -0.037 120.371 120.400 0.014 0.000 2.228 456 K HA -0.033 4.428 4.320 0.235 0.000 0.202 456 K C 1.272 177.891 176.600 0.032 0.000 1.051 456 K CA 1.219 57.504 56.287 -0.004 0.000 0.960 456 K CB -0.175 32.313 32.500 -0.020 0.000 0.743 456 K HN 0.249 nan 8.250 nan 0.000 0.458 457 N N 0.666 119.381 118.700 0.025 0.000 2.135 457 N HA -0.044 4.837 4.740 0.235 0.000 0.186 457 N C 1.891 177.456 175.510 0.091 0.000 1.027 457 N CA 0.415 53.493 53.050 0.046 0.000 0.849 457 N CB 0.081 38.575 38.487 0.010 0.000 1.002 457 N HN 0.088 nan 8.380 nan 0.000 0.425 458 R N 1.487 122.013 120.500 0.044 0.000 2.091 458 R HA -0.044 4.436 4.340 0.235 0.000 0.238 458 R C 2.003 178.306 176.300 0.005 0.000 1.136 458 R CA 1.083 57.194 56.100 0.017 0.000 0.959 458 R CB -0.688 29.609 30.300 -0.006 0.000 0.856 458 R HN 0.405 nan 8.270 nan 0.000 0.437 459 R N -0.547 119.961 120.500 0.013 0.000 2.127 459 R HA -0.115 4.366 4.340 0.235 0.000 0.238 459 R C 2.185 178.502 176.300 0.029 0.000 1.134 459 R CA 1.258 57.357 56.100 -0.002 0.000 0.975 459 R CB -0.462 29.837 30.300 -0.002 0.000 0.865 459 R HN 0.187 nan 8.270 nan 0.000 0.447 460 F N 1.930 121.843 119.950 -0.061 0.000 2.149 460 F HA -0.078 4.593 4.527 0.239 0.000 0.294 460 F C 2.468 178.222 175.800 -0.076 0.000 1.095 460 F CA 1.288 59.252 58.000 -0.061 0.000 1.276 460 F CB -0.076 38.894 39.000 -0.049 0.000 1.023 460 F HN -0.073 nan 8.300 nan 0.000 0.480 461 E N -0.253 119.998 120.200 0.086 0.000 2.118 461 E HA -0.194 4.297 4.350 0.235 0.000 0.195 461 E C 2.068 178.577 176.600 -0.152 0.000 0.992 461 E CA 1.737 58.131 56.400 -0.010 0.000 0.804 461 E CB -0.089 29.628 29.700 0.029 0.000 0.741 461 E HN 0.338 nan 8.360 nan 0.000 0.458 462 V N 0.107 119.920 119.914 -0.168 0.000 2.379 462 V HA -0.167 4.093 4.120 0.235 0.000 0.243 462 V C 2.283 178.148 176.094 -0.381 0.000 1.035 462 V CA 1.651 63.811 62.300 -0.233 0.000 1.035 462 V CB -0.241 31.469 31.823 -0.189 0.000 0.673 462 V HN 0.229 nan 8.190 nan 0.000 0.457 463 S N 0.204 115.676 115.700 -0.379 0.000 2.356 463 S HA -0.238 4.373 4.470 0.235 0.000 0.223 463 S C 2.209 176.533 174.600 -0.460 0.000 1.032 463 S CA 1.748 59.669 58.200 -0.465 0.000 1.005 463 S CB -0.544 62.523 63.200 -0.221 0.000 0.867 463 S HN 0.577 nan 8.310 nan 0.000 0.449 464 S N 1.732 117.133 115.700 -0.498 0.000 2.359 464 S HA -0.169 4.441 4.470 0.235 0.000 0.223 464 S C 2.081 176.498 174.600 -0.305 0.000 1.039 464 S CA 1.920 59.850 58.200 -0.450 0.000 1.042 464 S CB -0.665 62.178 63.200 -0.595 0.000 0.915 464 S HN 0.490 nan 8.310 nan 0.000 0.439 465 S N 1.582 117.107 115.700 -0.291 0.000 2.356 465 S HA 0.018 4.628 4.470 0.235 0.000 0.223 465 S C 1.869 176.318 174.600 -0.251 0.000 1.032 465 S CA 1.500 59.567 58.200 -0.222 0.000 1.005 465 S CB -0.605 62.480 63.200 -0.193 0.000 0.867 465 S HN 0.475 nan 8.310 nan 0.000 0.449 466 L N 1.009 121.968 121.223 -0.439 0.000 2.046 466 L HA -0.121 4.360 4.340 0.235 0.000 0.208 466 L C 2.258 178.916 176.870 -0.355 0.000 1.077 466 L CA 1.156 55.643 54.840 -0.588 0.000 0.747 466 L CB -0.620 40.588 42.059 -1.417 0.000 0.896 466 L HN 0.293 nan 8.230 nan 0.000 0.432 467 I N -0.293 120.106 120.570 -0.285 0.000 2.127 467 I HA -0.349 3.962 4.170 0.235 0.000 0.241 467 I C 2.446 178.605 176.117 0.071 0.000 1.075 467 I CA 1.530 62.870 61.300 0.068 0.000 1.334 467 I CB -0.292 37.730 38.000 0.038 0.000 1.040 467 I HN 0.228 nan 8.210 nan 0.000 0.405 468 L N 0.079 121.294 121.223 -0.013 0.000 2.017 468 L HA -0.219 4.262 4.340 0.235 0.000 0.208 468 L C 2.800 179.732 176.870 0.102 0.000 1.073 468 L CA 1.414 56.270 54.840 0.026 0.000 0.745 468 L CB -0.748 41.290 42.059 -0.034 0.000 0.894 468 L HN 0.257 nan 8.230 nan 0.000 0.432 469 R N 0.675 121.222 120.500 0.079 0.000 2.091 469 R HA -0.225 4.255 4.340 0.235 0.000 0.238 469 R C 2.158 178.640 176.300 0.303 0.000 1.136 469 R CA 2.004 58.188 56.100 0.140 0.000 0.959 469 R CB -0.405 29.929 30.300 0.057 0.000 0.856 469 R HN 0.427 nan 8.270 nan 0.000 0.437 470 N N -0.221 118.722 118.700 0.406 0.000 2.244 470 N HA -0.230 4.651 4.740 0.235 0.000 0.183 470 N C 1.838 177.416 175.510 0.113 0.000 1.016 470 N CA 1.033 54.203 53.050 0.201 0.000 0.866 470 N CB -0.195 38.240 38.487 -0.087 0.000 0.980 470 N HN 0.442 nan 8.380 nan 0.000 0.430 471 H N 0.949 120.055 119.070 0.059 0.000 2.326 471 H HA -0.036 4.523 4.556 0.005 0.000 0.301 471 H C 1.268 176.615 175.328 0.032 0.000 1.081 471 H CA 1.391 57.457 56.048 0.029 0.000 1.334 471 H CB 0.214 29.988 29.762 0.020 0.000 1.385 471 H HN 0.305 nan 8.280 nan 0.000 0.504 472 N N 0.871 119.634 118.700 0.105 0.000 2.080 472 N HA -0.110 4.771 4.740 0.235 0.000 0.189 472 N C -0.034 175.485 175.510 0.014 0.000 1.036 472 N CA 1.212 54.289 53.050 0.045 0.000 0.846 472 N CB 0.019 38.551 38.487 0.076 0.000 1.015 472 N HN 0.561 nan 8.380 nan 0.000 0.423 473 E N 0.466 120.708 120.200 0.070 0.000 2.580 473 E HA 0.318 4.809 4.350 0.235 0.000 0.248 473 E C -2.735 173.954 176.600 0.149 0.000 1.018 473 E CA -1.827 54.621 56.400 0.080 0.000 0.775 473 E CB 1.652 31.401 29.700 0.083 0.000 1.378 473 E HN 0.022 nan 8.360 nan 0.000 0.401 474 P HA -0.136 nan 4.420 nan 0.000 0.259 474 P C -0.518 176.822 177.300 0.066 0.000 1.163 474 P CA 0.612 63.697 63.100 -0.026 0.000 0.760 474 P CB 0.020 31.689 31.700 -0.051 0.000 0.762 475 F N 0.957 120.915 119.950 0.014 0.000 2.899 475 F HA 0.321 4.984 4.527 0.227 0.000 0.337 475 F C 0.926 176.727 175.800 0.002 0.000 1.129 475 F CA -0.319 57.685 58.000 0.007 0.000 1.128 475 F CB -0.624 38.384 39.000 0.014 0.000 1.154 475 F HN -0.008 nan 8.300 nan 0.000 0.531 476 L N 1.781 122.787 121.223 -0.361 0.000 1.994 476 L HA -0.197 4.284 4.340 0.235 0.000 0.208 476 L C 2.299 179.102 176.870 -0.112 0.000 1.071 476 L CA 2.121 56.792 54.840 -0.282 0.000 0.745 476 L CB -0.599 41.220 42.059 -0.399 0.000 0.892 476 L HN 0.321 nan 8.230 nan 0.000 0.431 477 D N 0.116 120.457 120.400 -0.098 0.000 2.403 477 D HA -0.201 4.580 4.640 0.235 0.000 0.227 477 D C 1.614 177.917 176.300 0.005 0.000 0.995 477 D CA 0.829 54.806 54.000 -0.037 0.000 0.928 477 D CB -0.181 40.620 40.800 0.002 0.000 0.887 477 D HN 0.359 nan 8.370 nan 0.000 0.529 478 R N -0.325 120.196 120.500 0.035 0.000 2.397 478 R HA 0.341 4.822 4.340 0.235 0.000 0.241 478 R C 0.613 176.936 176.300 0.039 0.000 0.914 478 R CA -0.340 55.784 56.100 0.040 0.000 1.071 478 R CB 0.730 31.068 30.300 0.064 0.000 1.116 478 R HN 0.192 nan 8.270 nan 0.000 0.524 479 I N 1.598 122.190 120.570 0.038 0.000 2.588 479 I HA 0.047 4.358 4.170 0.235 0.000 0.283 479 I C -0.138 175.939 176.117 -0.066 0.000 1.119 479 I CA -0.072 61.234 61.300 0.011 0.000 1.419 479 I CB 1.261 39.256 38.000 -0.008 0.000 1.394 479 I HN -0.222 nan 8.210 nan 0.000 0.562 480 V N 5.458 125.347 119.914 -0.042 0.000 2.443 480 V HA 0.356 4.617 4.120 0.235 0.000 0.293 480 V C -0.057 175.961 176.094 -0.127 0.000 1.021 480 V CA -0.325 61.943 62.300 -0.054 0.000 0.848 480 V CB 1.910 33.812 31.823 0.131 0.000 0.998 480 V HN 0.808 nan 8.190 nan 0.000 0.424 481 T N 4.042 118.368 114.554 -0.379 0.000 2.924 481 T HA 0.773 5.264 4.350 0.235 0.000 0.291 481 T C -0.953 173.523 174.700 -0.373 0.000 1.045 481 T CA -0.305 61.553 62.100 -0.403 0.000 1.015 481 T CB 1.381 69.917 68.868 -0.552 0.000 1.103 481 T HN 1.152 nan 8.240 nan 0.000 0.496 482 C N 2.802 121.927 119.300 -0.291 0.000 3.181 482 C HA 0.880 5.481 4.460 0.235 0.000 0.362 482 C C -1.734 173.075 174.990 -0.301 0.000 1.125 482 C CA -0.764 58.015 59.018 -0.400 0.000 1.265 482 C CB 1.163 28.257 27.740 -1.077 0.000 1.632 482 C HN 0.918 nan 8.230 nan 0.000 0.525 483 D N 0.511 120.765 120.400 -0.243 0.000 2.643 483 D HA 0.541 5.322 4.640 0.235 0.000 0.283 483 D C -1.512 174.849 176.300 0.102 0.000 1.242 483 D CA 0.003 53.947 54.000 -0.093 0.000 0.863 483 D CB 2.311 43.072 40.800 -0.066 0.000 1.382 483 D HN 0.950 nan 8.370 nan 0.000 0.444 484 E N 0.434 120.734 120.200 0.166 0.000 2.238 484 E HA 0.584 5.074 4.350 0.235 0.000 0.267 484 E C -0.943 175.649 176.600 -0.013 0.000 0.887 484 E CA -0.904 55.530 56.400 0.057 0.000 0.769 484 E CB 2.793 32.434 29.700 -0.098 0.000 1.187 484 E HN 0.191 nan 8.360 nan 0.000 0.416 485 K N 4.120 124.361 120.400 -0.265 0.000 2.651 485 K HA 0.107 4.568 4.320 0.235 0.000 0.259 485 K C -1.662 174.743 176.600 -0.326 0.000 1.017 485 K CA -0.639 55.395 56.287 -0.422 0.000 0.897 485 K CB 0.850 32.731 32.500 -1.031 0.000 1.262 485 K HN 0.735 nan 8.250 nan 0.000 0.460 486 W N 6.157 127.354 121.300 -0.171 0.000 2.715 486 W HA 0.019 4.821 4.660 0.235 0.000 0.351 486 W C 0.574 176.985 176.519 -0.180 0.000 1.406 486 W CA -0.461 56.798 57.345 -0.142 0.000 1.354 486 W CB 0.096 29.496 29.460 -0.099 0.000 1.453 486 W HN 0.314 nan 8.180 nan 0.000 0.572 487 I N 5.151 125.779 120.570 0.096 0.000 2.529 487 I HA 0.120 4.431 4.170 0.235 0.000 0.284 487 I C 0.532 176.614 176.117 -0.057 0.000 1.082 487 I CA -0.506 60.778 61.300 -0.028 0.000 1.406 487 I CB 0.414 38.360 38.000 -0.089 0.000 1.405 487 I HN 0.151 nan 8.210 nan 0.000 0.548 488 L N 5.531 126.729 121.223 -0.042 0.000 2.334 488 L HA 0.284 4.764 4.340 0.235 0.000 0.270 488 L C 0.377 177.268 176.870 0.035 0.000 1.018 488 L CA -0.588 54.234 54.840 -0.029 0.000 0.811 488 L CB 1.488 43.557 42.059 0.017 0.000 1.271 488 L HN 0.581 nan 8.230 nan 0.000 0.443 489 Y N 0.075 120.445 120.300 0.117 0.000 2.243 489 Y HA -0.130 4.561 4.550 0.235 0.000 0.293 489 Y C 0.936 176.949 175.900 0.188 0.000 1.124 489 Y CA 0.790 59.018 58.100 0.213 0.000 1.159 489 Y CB 0.418 38.939 38.460 0.102 0.000 1.008 489 Y HN 0.587 nan 8.280 nan 0.000 0.527 490 D N -0.802 119.712 120.400 0.190 0.000 2.375 490 D HA 0.216 4.997 4.640 0.235 0.000 0.247 490 D C -1.384 174.915 176.300 -0.002 0.000 1.061 490 D CA -0.485 53.517 54.000 0.004 0.000 0.834 490 D CB 0.706 41.496 40.800 -0.017 0.000 1.247 490 D HN -0.052 nan 8.370 nan 0.000 0.489 491 N N 2.549 121.211 118.700 -0.064 0.000 2.818 491 N HA 0.321 5.201 4.740 0.235 0.000 0.301 491 N C -0.834 174.645 175.510 -0.053 0.000 1.821 491 N CA -0.489 52.540 53.050 -0.036 0.000 0.930 491 N CB 0.732 39.215 38.487 -0.006 0.000 1.263 491 N HN 0.308 nan 8.380 nan 0.000 0.487 516 K N 1.664 122.097 120.400 0.055 0.000 2.270 516 K HA 0.484 4.945 4.320 0.235 0.000 0.276 516 K C 0.460 177.191 176.600 0.219 0.000 1.023 516 K CA 0.001 56.398 56.287 0.184 0.000 0.955 516 K CB 1.133 33.789 32.500 0.259 0.000 0.975 516 K HN 0.651 nan 8.250 nan 0.000 0.471 517 K N -1.217 119.214 120.400 0.051 0.000 2.571 517 K HA 0.593 5.054 4.320 0.235 0.000 0.289 517 K C -1.484 175.071 176.600 -0.074 0.000 1.028 517 K CA -1.085 55.113 56.287 -0.148 0.000 0.895 517 K CB 1.615 33.935 32.500 -0.300 0.000 1.534 517 K HN 0.181 nan 8.250 nan 0.000 0.421 518 V N 1.376 121.329 119.914 0.063 0.000 2.655 518 V HA 0.397 4.658 4.120 0.235 0.000 0.301 518 V C -1.232 175.066 176.094 0.339 0.000 1.082 518 V CA -0.712 61.716 62.300 0.213 0.000 0.899 518 V CB 1.754 33.529 31.823 -0.080 0.000 1.014 518 V HN 0.880 nan 8.190 nan 0.000 0.429 519 M N 7.426 127.190 119.600 0.275 0.000 2.188 519 M HA 0.610 5.230 4.480 0.235 0.000 0.354 519 M C -1.114 175.093 176.300 -0.155 0.000 1.342 519 M CA 0.263 55.379 55.300 -0.306 0.000 1.117 519 M CB 1.277 33.216 32.600 -1.101 0.000 1.670 519 M HN 0.661 nan 8.290 nan 0.000 0.466 520 V N 5.262 125.043 119.914 -0.221 0.000 2.628 520 V HA 0.695 4.956 4.120 0.235 0.000 0.306 520 V C -0.681 175.258 176.094 -0.259 0.000 1.045 520 V CA -0.143 61.963 62.300 -0.323 0.000 0.905 520 V CB 2.467 33.998 31.823 -0.486 0.000 0.997 520 V HN 0.975 nan 8.190 nan 0.000 0.436 521 T N 7.361 121.759 114.554 -0.259 0.000 2.841 521 T HA 0.591 5.081 4.350 0.235 0.000 0.283 521 T C -0.865 173.804 174.700 -0.050 0.000 1.000 521 T CA -0.167 61.876 62.100 -0.095 0.000 0.977 521 T CB 1.268 70.117 68.868 -0.032 0.000 0.979 521 T HN 0.715 nan 8.240 nan 0.000 0.446 522 I N 2.580 123.150 120.570 0.001 0.000 2.533 522 I HA 0.601 4.912 4.170 0.235 0.000 0.290 522 I C -1.809 174.347 176.117 0.065 0.000 1.056 522 I CA -1.027 60.376 61.300 0.172 0.000 1.057 522 I CB 1.323 39.521 38.000 0.330 0.000 1.240 522 I HN 0.648 nan 8.210 nan 0.000 0.423 523 W N 8.506 129.985 121.300 0.298 0.000 2.478 523 W HA 0.616 5.416 4.660 0.233 0.000 0.318 523 W C -0.791 175.931 176.519 0.338 0.000 1.062 523 W CA -0.171 57.327 57.345 0.254 0.000 1.210 523 W CB 0.977 30.536 29.460 0.165 0.000 1.325 523 W HN 0.466 nan 8.180 nan 0.000 0.496 524 W N 1.004 122.402 121.300 0.163 0.000 2.923 524 W HA 0.749 5.551 4.660 0.236 0.000 0.373 524 W C -1.169 175.361 176.519 0.018 0.000 1.205 524 W CA -1.309 56.044 57.345 0.014 0.000 1.180 524 W CB 0.681 30.067 29.460 -0.123 0.000 1.477 524 W HN 0.526 nan 8.180 nan 0.000 0.581 525 S N -0.941 114.808 115.700 0.082 0.000 2.615 525 S HA 0.582 5.193 4.470 0.235 0.000 0.269 525 S C 0.315 175.000 174.600 0.141 0.000 1.161 525 S CA -0.037 58.123 58.200 -0.067 0.000 0.817 525 S CB 1.154 64.349 63.200 -0.010 0.000 1.131 525 S HN 1.479 nan 8.310 nan 0.000 0.467 526 A N 0.348 123.214 122.820 0.076 0.000 2.234 526 A HA 0.307 4.768 4.320 0.235 0.000 0.216 526 A C 1.843 179.604 177.584 0.296 0.000 1.167 526 A CA 1.801 53.958 52.037 0.200 0.000 0.698 526 A CB -1.240 17.792 19.000 0.053 0.000 0.779 526 A HN 1.541 nan 8.150 nan 0.000 0.475 527 A N -2.069 120.879 122.820 0.214 0.000 2.197 527 A HA 0.546 5.006 4.320 0.235 0.000 0.210 527 A C 1.135 178.836 177.584 0.195 0.000 1.180 527 A CA 1.154 53.309 52.037 0.196 0.000 0.846 527 A CB -0.053 19.024 19.000 0.127 0.000 0.884 527 A HN 1.731 nan 8.150 nan 0.000 0.487 528 G N -1.496 107.391 108.800 0.145 0.000 2.356 528 G HA2 0.394 4.495 3.960 0.235 0.000 0.288 528 G HA3 0.394 4.495 3.960 0.235 0.000 0.288 528 G C -1.397 173.291 174.900 -0.353 0.000 1.302 528 G CA -0.364 44.718 45.100 -0.031 0.000 0.887 528 G HN 0.678 nan 8.290 nan 0.000 0.521 529 L N 0.108 121.068 121.223 -0.439 0.000 2.439 529 L HA 0.659 5.139 4.340 0.235 0.000 0.269 529 L C 1.016 177.924 176.870 0.064 0.000 1.179 529 L CA 0.218 54.946 54.840 -0.187 0.000 0.828 529 L CB 0.667 42.720 42.059 -0.011 0.000 1.106 529 L HN 0.579 nan 8.230 nan 0.000 0.467 530 I N 2.122 122.808 120.570 0.194 0.000 3.565 530 I HA 0.163 4.474 4.170 0.235 0.000 0.287 530 I C -0.297 175.982 176.117 0.271 0.000 1.193 530 I CA -0.035 61.385 61.300 0.200 0.000 1.402 530 I CB 0.293 38.422 38.000 0.213 0.000 1.284 530 I HN 0.616 nan 8.210 nan 0.000 0.454 531 H N 0.357 119.566 119.070 0.231 0.000 3.057 531 H HA 0.175 4.872 4.556 0.234 0.000 0.295 531 H C -2.046 173.507 175.328 0.376 0.000 1.131 531 H CA -0.589 55.554 56.048 0.157 0.000 1.560 531 H CB 0.867 30.601 29.762 -0.047 0.000 2.108 531 H HN 0.040 nan 8.280 nan 0.000 0.487 532 Y N 1.972 122.041 120.300 -0.386 0.000 2.602 532 Y HA 0.735 5.425 4.550 0.234 0.000 0.342 532 Y C -0.900 174.570 175.900 -0.718 0.000 1.029 532 Y CA -0.644 57.217 58.100 -0.398 0.000 1.080 532 Y CB 1.835 40.171 38.460 -0.208 0.000 1.284 532 Y HN 0.624 nan 8.280 nan 0.000 0.485 533 S N 1.128 116.502 115.700 -0.543 0.000 2.535 533 S HA 0.703 5.314 4.470 0.235 0.000 0.272 533 S C -1.939 172.331 174.600 -0.550 0.000 1.149 533 S CA -0.805 57.091 58.200 -0.507 0.000 0.888 533 S CB 0.452 63.541 63.200 -0.185 0.000 1.110 533 S HN 0.578 nan 8.310 nan 0.000 0.463 534 F N 1.911 121.819 119.950 -0.070 0.000 2.425 534 F HA 0.704 5.372 4.527 0.235 0.000 0.331 534 F C -0.063 175.709 175.800 -0.046 0.000 1.085 534 F CA -1.012 56.940 58.000 -0.080 0.000 1.028 534 F CB 1.529 40.483 39.000 -0.076 0.000 1.177 534 F HN 0.570 nan 8.300 nan 0.000 0.487 535 L N 4.965 126.265 121.223 0.127 0.000 2.294 535 L HA 0.424 4.905 4.340 0.235 0.000 0.283 535 L C -0.150 176.803 176.870 0.139 0.000 1.015 535 L CA -0.560 54.330 54.840 0.082 0.000 0.831 535 L CB 0.212 42.260 42.059 -0.019 0.000 1.217 535 L HN 0.582 nan 8.230 nan 0.000 0.420 536 N N 4.656 123.434 118.700 0.129 0.000 2.237 536 N HA 0.046 4.927 4.740 0.235 0.000 0.222 536 N C -2.537 173.080 175.510 0.178 0.000 1.311 536 N CA -0.891 52.238 53.050 0.131 0.000 0.880 536 N CB -0.615 37.930 38.487 0.096 0.000 1.106 536 N HN 0.385 nan 8.380 nan 0.000 0.435 537 P HA 0.183 nan 4.420 nan 0.000 0.279 537 P C 0.923 178.301 177.300 0.130 0.000 1.239 537 P CA 0.327 63.528 63.100 0.168 0.000 0.789 537 P CB 0.788 32.553 31.700 0.108 0.000 0.933 538 G N 0.937 109.820 108.800 0.139 0.000 2.241 538 G HA2 -0.228 3.873 3.960 0.235 0.000 0.244 538 G HA3 -0.228 3.873 3.960 0.235 0.000 0.244 538 G C 0.210 175.178 174.900 0.113 0.000 0.998 538 G CA -0.047 45.115 45.100 0.105 0.000 0.621 538 G HN 0.600 nan 8.290 nan 0.000 0.519 539 E N 1.648 121.927 120.200 0.131 0.000 2.249 539 E HA 0.606 5.097 4.350 0.235 0.000 0.280 539 E C 0.526 177.186 176.600 0.100 0.000 1.016 539 E CA 0.362 56.823 56.400 0.101 0.000 0.830 539 E CB 0.878 30.630 29.700 0.086 0.000 1.081 539 E HN 0.498 nan 8.360 nan 0.000 0.395 540 T N 2.146 116.741 114.554 0.068 0.000 2.823 540 T HA 0.454 4.945 4.350 0.235 0.000 0.279 540 T C -0.033 174.667 174.700 0.001 0.000 0.998 540 T CA -0.976 61.148 62.100 0.041 0.000 0.994 540 T CB 0.754 69.655 68.868 0.054 0.000 0.960 540 T HN 0.383 nan 8.240 nan 0.000 0.448 541 I N 4.337 124.864 120.570 -0.071 0.000 2.556 541 I HA 0.310 4.621 4.170 0.235 0.000 0.284 541 I C 0.774 176.870 176.117 -0.035 0.000 1.114 541 I CA 0.345 61.584 61.300 -0.101 0.000 1.418 541 I CB 0.696 38.510 38.000 -0.310 0.000 1.394 541 I HN 0.986 nan 8.210 nan 0.000 0.552 542 T N 2.321 116.900 114.554 0.043 0.000 2.902 542 T HA 0.256 4.747 4.350 0.235 0.000 0.283 542 T C 1.063 175.857 174.700 0.156 0.000 1.009 542 T CA -0.105 62.047 62.100 0.088 0.000 1.051 542 T CB 1.405 70.317 68.868 0.073 0.000 0.999 542 T HN 0.602 nan 8.240 nan 0.000 0.474 543 S N 1.107 116.907 115.700 0.166 0.000 2.392 543 S HA -0.206 4.405 4.470 0.235 0.000 0.232 543 S C 1.661 176.380 174.600 0.197 0.000 1.041 543 S CA 2.058 60.377 58.200 0.198 0.000 1.026 543 S CB -0.594 62.679 63.200 0.121 0.000 0.845 543 S HN 0.839 nan 8.310 nan 0.000 0.465 544 E N 0.964 121.242 120.200 0.129 0.000 2.072 544 E HA -0.016 4.475 4.350 0.235 0.000 0.191 544 E C 2.363 179.020 176.600 0.096 0.000 0.985 544 E CA 0.905 57.361 56.400 0.094 0.000 0.801 544 E CB -0.097 29.640 29.700 0.062 0.000 0.750 544 E HN 0.274 nan 8.360 nan 0.000 0.452 545 K N -0.037 120.429 120.400 0.109 0.000 2.026 545 K HA -0.154 4.307 4.320 0.235 0.000 0.208 545 K C 2.210 178.890 176.600 0.134 0.000 1.048 545 K CA 1.151 57.496 56.287 0.096 0.000 0.929 545 K CB -0.622 31.930 32.500 0.087 0.000 0.713 545 K HN 0.211 nan 8.250 nan 0.000 0.439 546 Y N 1.553 121.902 120.300 0.081 0.000 2.114 546 Y HA -0.314 4.376 4.550 0.234 0.000 0.282 546 Y C 2.203 178.165 175.900 0.103 0.000 1.165 546 Y CA 1.802 59.994 58.100 0.152 0.000 1.148 546 Y CB -0.509 38.118 38.460 0.279 0.000 0.972 546 Y HN 0.138 nan 8.280 nan 0.000 0.504 547 A N -0.131 122.779 122.820 0.150 0.000 1.892 547 A HA -0.312 4.148 4.320 0.235 0.000 0.218 547 A C 2.136 179.658 177.584 -0.102 0.000 1.188 547 A CA 2.157 54.200 52.037 0.010 0.000 0.631 547 A CB -0.855 18.174 19.000 0.048 0.000 0.822 547 A HN 0.667 nan 8.150 nan 0.000 0.447 548 Q N -1.020 118.741 119.800 -0.065 0.000 2.124 548 Q HA -0.173 4.307 4.340 0.235 0.000 0.202 548 Q C 2.068 177.952 176.000 -0.194 0.000 0.977 548 Q CA 1.334 57.074 55.803 -0.104 0.000 0.850 548 Q CB -0.118 28.590 28.738 -0.051 0.000 0.901 548 Q HN 0.586 nan 8.270 nan 0.000 0.429 549 E N 0.669 120.752 120.200 -0.195 0.000 2.058 549 E HA -0.182 4.308 4.350 0.235 0.000 0.194 549 E C 1.987 178.202 176.600 -0.642 0.000 0.997 549 E CA 0.985 57.208 56.400 -0.295 0.000 0.801 549 E CB -0.252 29.383 29.700 -0.107 0.000 0.746 549 E HN 0.419 nan 8.360 nan 0.000 0.450 550 I N 1.401 121.568 120.570 -0.672 0.000 2.151 550 I HA -0.287 4.024 4.170 0.235 0.000 0.243 550 I C 2.296 178.035 176.117 -0.630 0.000 1.080 550 I CA 1.349 62.156 61.300 -0.821 0.000 1.339 550 I CB -0.266 37.398 38.000 -0.561 0.000 1.039 550 I HN 0.022 nan 8.210 nan 0.000 0.409 551 D N 0.444 120.595 120.400 -0.416 0.000 2.144 551 D HA -0.235 4.546 4.640 0.235 0.000 0.199 551 D C 2.039 178.138 176.300 -0.335 0.000 0.984 551 D CA 1.446 55.266 54.000 -0.299 0.000 0.834 551 D CB 0.083 40.764 40.800 -0.198 0.000 0.955 551 D HN 0.434 nan 8.370 nan 0.000 0.465 552 E N -0.236 119.712 120.200 -0.420 0.000 2.046 552 E HA -0.151 4.340 4.350 0.235 0.000 0.190 552 E C 2.122 178.336 176.600 -0.644 0.000 0.982 552 E CA 0.697 56.817 56.400 -0.467 0.000 0.800 552 E CB -0.228 29.194 29.700 -0.463 0.000 0.756 552 E HN 0.046 nan 8.360 nan 0.000 0.449 553 M N 1.500 120.525 119.600 -0.958 0.000 2.082 553 M HA -0.240 4.381 4.480 0.235 0.000 0.258 553 M C 1.963 177.972 176.300 -0.485 0.000 1.069 553 M CA 2.326 57.066 55.300 -0.933 0.000 1.102 553 M CB -1.092 30.666 32.600 -1.403 0.000 1.336 553 M HN 0.166 nan 8.290 nan 0.000 0.404 554 N N 0.127 118.573 118.700 -0.423 0.000 2.104 554 N HA -0.208 4.673 4.740 0.235 0.000 0.190 554 N C 1.701 177.134 175.510 -0.128 0.000 1.024 554 N CA 2.139 55.080 53.050 -0.182 0.000 0.853 554 N CB -0.266 38.141 38.487 -0.134 0.000 1.008 554 N HN 0.566 nan 8.380 nan 0.000 0.424 555 Q N -0.194 119.502 119.800 -0.173 0.000 2.124 555 Q HA -0.122 4.359 4.340 0.235 0.000 0.202 555 Q C 1.862 177.803 176.000 -0.098 0.000 0.977 555 Q CA 1.173 56.903 55.803 -0.122 0.000 0.850 555 Q CB -0.089 28.570 28.738 -0.132 0.000 0.901 555 Q HN 0.513 nan 8.270 nan 0.000 0.429 556 K N 0.868 121.193 120.400 -0.126 0.000 2.025 556 K HA -0.079 4.381 4.320 0.235 0.000 0.207 556 K C 2.197 178.776 176.600 -0.035 0.000 1.049 556 K CA 0.682 56.927 56.287 -0.070 0.000 0.933 556 K CB -0.273 32.189 32.500 -0.064 0.000 0.714 556 K HN 0.155 nan 8.250 nan 0.000 0.438 557 L N 1.970 123.169 121.223 -0.041 0.000 2.034 557 L HA -0.341 4.140 4.340 0.235 0.000 0.217 557 L C 2.641 179.507 176.870 -0.007 0.000 1.077 557 L CA 1.883 56.720 54.840 -0.005 0.000 0.769 557 L CB -0.349 41.718 42.059 0.012 0.000 0.890 557 L HN 0.370 nan 8.230 nan 0.000 0.435 558 Q N -1.362 118.425 119.800 -0.021 0.000 2.311 558 Q HA -0.158 4.323 4.340 0.235 0.000 0.203 558 Q C 2.061 178.052 176.000 -0.015 0.000 0.954 558 Q CA 0.648 56.439 55.803 -0.020 0.000 0.885 558 Q CB -0.230 28.491 28.738 -0.028 0.000 0.963 558 Q HN 0.502 nan 8.270 nan 0.000 0.471 559 R N 0.814 121.304 120.500 -0.016 0.000 2.062 559 R HA 0.029 4.509 4.340 0.235 0.000 0.229 559 R C 2.344 178.646 176.300 0.003 0.000 1.128 559 R CA 1.104 57.200 56.100 -0.008 0.000 0.960 559 R CB -0.330 29.965 30.300 -0.009 0.000 0.855 559 R HN 0.253 nan 8.270 nan 0.000 0.432 560 L N 0.691 121.919 121.223 0.009 0.000 2.079 560 L HA -0.225 4.256 4.340 0.235 0.000 0.210 560 L C 2.506 179.388 176.870 0.019 0.000 1.081 560 L CA 1.530 56.383 54.840 0.022 0.000 0.752 560 L CB -0.313 41.766 42.059 0.032 0.000 0.896 560 L HN 0.271 nan 8.230 nan 0.000 0.433 561 Q N -0.577 119.230 119.800 0.011 0.000 2.250 561 Q HA -0.104 4.377 4.340 0.235 0.000 0.200 561 Q C 2.195 178.196 176.000 0.002 0.000 0.941 561 Q CA 0.428 56.235 55.803 0.007 0.000 0.872 561 Q CB 0.021 28.758 28.738 -0.002 0.000 0.965 561 Q HN 0.389 nan 8.270 nan 0.000 0.480 562 L N 0.576 121.798 121.223 -0.002 0.000 2.386 562 L HA -0.241 4.240 4.340 0.235 0.000 0.220 562 L C 1.848 178.718 176.870 0.000 0.000 1.115 562 L CA 1.972 56.809 54.840 -0.004 0.000 0.780 562 L CB -0.299 41.757 42.059 -0.005 0.000 0.902 562 L HN 0.089 nan 8.230 nan 0.000 0.442 563 A N -1.376 121.447 122.820 0.005 0.000 2.167 563 A HA 0.188 4.649 4.320 0.235 0.000 0.214 563 A C 1.118 178.707 177.584 0.008 0.000 1.151 563 A CA 0.507 52.548 52.037 0.008 0.000 0.735 563 A CB -0.371 18.637 19.000 0.014 0.000 0.802 563 A HN 0.384 nan 8.150 nan 0.000 0.467 564 L N -1.839 119.388 121.223 0.006 0.000 2.855 564 L HA 0.308 4.788 4.340 0.235 0.000 0.204 564 L C 1.892 178.764 176.870 0.004 0.000 1.206 564 L CA 0.806 55.651 54.840 0.007 0.000 0.942 564 L CB 0.321 42.385 42.059 0.008 0.000 1.832 564 L HN 0.226 nan 8.230 nan 0.000 0.522 565 V N -1.819 118.097 119.914 0.004 0.000 2.784 565 V HA 0.422 4.683 4.120 0.235 0.000 0.231 565 V C 0.568 176.660 176.094 -0.002 0.000 1.128 565 V CA -0.033 62.267 62.300 0.002 0.000 1.178 565 V CB 0.173 31.998 31.823 0.004 0.000 0.943 565 V HN 0.562 nan 8.190 nan 0.000 0.500 566 R N 1.308 121.807 120.500 -0.002 0.000 2.409 566 R HA 0.569 5.050 4.340 0.235 0.000 0.313 566 R C -0.832 175.463 176.300 -0.009 0.000 0.953 566 R CA -0.719 55.376 56.100 -0.008 0.000 0.849 566 R CB 0.891 31.187 30.300 -0.008 0.000 1.171 566 R HN 0.513 nan 8.270 nan 0.000 0.458 567 R N 2.183 122.674 120.500 -0.015 0.000 2.522 567 R HA 0.132 4.613 4.340 0.235 0.000 0.284 567 R C -0.006 176.276 176.300 -0.030 0.000 1.032 567 R CA 0.230 56.317 56.100 -0.023 0.000 1.049 567 R CB 0.177 30.457 30.300 -0.034 0.000 0.956 567 R HN 0.410 nan 8.270 nan 0.000 0.422 568 K N 1.510 121.893 120.400 -0.030 0.000 2.139 568 K HA 0.351 4.812 4.320 0.235 0.000 0.243 568 K C -0.461 176.096 176.600 -0.073 0.000 0.983 568 K CA -0.816 55.447 56.287 -0.040 0.000 0.890 568 K CB 0.958 33.446 32.500 -0.019 0.000 1.090 568 K HN 0.430 nan 8.250 nan 0.000 0.445 569 R N 2.226 122.670 120.500 -0.093 0.000 2.340 569 R HA 0.232 4.713 4.340 0.235 0.000 0.300 569 R C -2.334 173.853 176.300 -0.189 0.000 1.069 569 R CA -1.882 54.121 56.100 -0.163 0.000 0.984 569 R CB 0.276 30.487 30.300 -0.148 0.000 1.003 569 R HN 0.398 nan 8.270 nan 0.000 0.459 570 P HA 0.130 nan 4.420 nan 0.000 0.276 570 P C -0.407 176.785 177.300 -0.180 0.000 1.230 570 P CA 0.056 62.991 63.100 -0.274 0.000 0.776 570 P CB 0.605 31.996 31.700 -0.515 0.000 0.888 571 I N 3.611 124.168 120.570 -0.021 0.000 2.354 571 I HA 0.214 4.525 4.170 0.235 0.000 0.286 571 I C 0.168 176.335 176.117 0.084 0.000 1.007 571 I CA -1.065 60.251 61.300 0.026 0.000 1.167 571 I CB 1.186 39.194 38.000 0.014 0.000 1.320 571 I HN 0.199 nan 8.210 nan 0.000 0.458 572 L N 7.757 129.057 121.223 0.128 0.000 2.410 572 L HA 0.262 4.742 4.340 0.235 0.000 0.273 572 L C -0.656 176.220 176.870 0.010 0.000 1.144 572 L CA 0.037 54.910 54.840 0.055 0.000 0.863 572 L CB 0.793 42.820 42.059 -0.053 0.000 1.140 572 L HN 0.499 nan 8.230 nan 0.000 0.463 573 L N 6.886 128.115 121.223 0.009 0.000 2.298 573 L HA 0.607 5.088 4.340 0.235 0.000 0.284 573 L C -0.590 176.307 176.870 0.044 0.000 1.013 573 L CA 0.135 54.999 54.840 0.040 0.000 0.824 573 L CB 0.686 42.769 42.059 0.040 0.000 1.221 573 L HN 0.936 nan 8.230 nan 0.000 0.418 574 H N 0.747 119.729 119.070 -0.145 0.000 2.902 574 H HA 0.454 5.150 4.556 0.234 0.000 0.297 574 H C -1.584 173.596 175.328 -0.248 0.000 1.406 574 H CA -1.090 54.848 56.048 -0.183 0.000 1.134 574 H CB 1.042 30.751 29.762 -0.090 0.000 1.833 574 H HN 0.449 nan 8.280 nan 0.000 0.527 575 D N 0.297 120.380 120.400 -0.529 0.000 2.456 575 D HA 0.070 4.851 4.640 0.235 0.000 0.219 575 D C 0.148 176.061 176.300 -0.644 0.000 1.126 575 D CA -0.492 53.212 54.000 -0.493 0.000 0.890 575 D CB 0.188 40.826 40.800 -0.270 0.000 1.025 575 D HN 0.666 nan 8.370 nan 0.000 0.511 576 N N 2.541 120.919 118.700 -0.536 0.000 2.515 576 N HA -0.063 4.818 4.740 0.235 0.000 0.185 576 N C 1.457 176.804 175.510 -0.272 0.000 1.109 576 N CA 0.520 53.320 53.050 -0.416 0.000 0.903 576 N CB 0.217 38.603 38.487 -0.168 0.000 0.969 576 N HN 0.241 nan 8.380 nan 0.000 0.450 577 A N 1.085 123.770 122.820 -0.226 0.000 2.015 577 A HA -0.092 4.369 4.320 0.235 0.000 0.219 577 A C 1.262 178.743 177.584 -0.172 0.000 1.163 577 A CA 0.257 52.194 52.037 -0.166 0.000 0.646 577 A CB -0.390 18.526 19.000 -0.139 0.000 0.806 577 A HN 0.299 nan 8.150 nan 0.000 0.448 578 R N -0.523 119.823 120.500 -0.257 0.000 2.862 578 R HA 0.054 4.535 4.340 0.235 0.000 0.267 578 R C -1.906 174.225 176.300 -0.282 0.000 0.995 578 R CA -0.306 55.617 56.100 -0.295 0.000 1.140 578 R CB -0.487 29.439 30.300 -0.625 0.000 1.031 578 R HN 0.175 nan 8.270 nan 0.000 0.459 579 P HA 0.050 nan 4.420 nan 0.000 0.238 579 P C 0.285 177.534 177.300 -0.086 0.000 1.183 579 P CA 0.855 63.906 63.100 -0.081 0.000 0.813 579 P CB 0.039 31.753 31.700 0.023 0.000 0.944 580 H N -2.166 116.826 119.070 -0.130 0.000 2.547 580 H HA 0.234 4.931 4.556 0.235 0.000 0.266 580 H C 0.053 175.278 175.328 -0.171 0.000 0.988 580 H CA -0.179 55.788 56.048 -0.135 0.000 1.147 580 H CB -0.940 28.719 29.762 -0.172 0.000 1.365 580 H HN -0.197 nan 8.280 nan 0.000 0.589 581 V N 1.678 121.301 119.914 -0.485 0.000 2.267 581 V HA 0.586 4.846 4.120 0.235 0.000 0.254 581 V C 0.361 176.397 176.094 -0.097 0.000 1.144 581 V CA 0.254 62.397 62.300 -0.261 0.000 0.992 581 V CB -0.647 30.985 31.823 -0.318 0.000 1.199 581 V HN 0.764 nan 8.190 nan 0.000 0.493 582 A N 3.157 125.969 122.820 -0.012 0.000 2.525 582 A HA 0.662 5.123 4.320 0.235 0.000 0.291 582 A C 0.768 178.373 177.584 0.035 0.000 1.268 582 A CA -0.385 51.657 52.037 0.008 0.000 0.712 582 A CB 0.799 19.805 19.000 0.010 0.000 1.320 582 A HN 0.338 nan 8.150 nan 0.000 0.456 583 Q N -0.085 119.732 119.800 0.029 0.000 2.103 583 Q HA -0.169 4.311 4.340 0.235 0.000 0.213 583 Q C -0.998 175.027 176.000 0.041 0.000 1.008 583 Q CA 3.339 59.160 55.803 0.031 0.000 0.879 583 Q CB -1.554 27.198 28.738 0.024 0.000 0.946 583 Q HN 0.553 nan 8.270 nan 0.000 0.413 584 P HA -0.104 nan 4.420 nan 0.000 0.215 584 P C 1.190 178.532 177.300 0.071 0.000 1.157 584 P CA 2.087 65.220 63.100 0.054 0.000 0.868 584 P CB -0.290 31.448 31.700 0.063 0.000 0.788 585 T N 0.128 114.749 114.554 0.112 0.000 2.652 585 T HA -0.129 4.362 4.350 0.235 0.000 0.267 585 T C 1.791 176.551 174.700 0.100 0.000 1.039 585 T CA 1.224 63.420 62.100 0.160 0.000 1.153 585 T CB -1.066 67.964 68.868 0.270 0.000 0.863 585 T HN 0.041 nan 8.240 nan 0.000 0.428 586 L N 0.537 121.808 121.223 0.081 0.000 2.012 586 L HA -0.192 4.289 4.340 0.235 0.000 0.210 586 L C 2.916 179.808 176.870 0.038 0.000 1.073 586 L CA 1.450 56.325 54.840 0.058 0.000 0.748 586 L CB -0.653 41.434 42.059 0.047 0.000 0.891 586 L HN 0.230 nan 8.230 nan 0.000 0.431 587 Q N 0.361 120.181 119.800 0.033 0.000 2.112 587 Q HA -0.266 4.214 4.340 0.235 0.000 0.206 587 Q C 2.145 178.154 176.000 0.014 0.000 0.987 587 Q CA 2.004 57.820 55.803 0.022 0.000 0.858 587 Q CB -0.068 28.682 28.738 0.020 0.000 0.905 587 Q HN 0.187 nan 8.270 nan 0.000 0.420 588 K N -0.147 120.258 120.400 0.008 0.000 2.057 588 K HA -0.081 4.380 4.320 0.235 0.000 0.206 588 K C 1.712 178.297 176.600 -0.026 0.000 1.050 588 K CA 1.216 57.491 56.287 -0.020 0.000 0.935 588 K CB -0.346 32.127 32.500 -0.045 0.000 0.715 588 K HN 0.252 nan 8.250 nan 0.000 0.439 589 L N 0.732 121.940 121.223 -0.026 0.000 2.046 589 L HA -0.175 4.306 4.340 0.235 0.000 0.208 589 L C 2.315 179.232 176.870 0.078 0.000 1.077 589 L CA 1.554 56.387 54.840 -0.012 0.000 0.747 589 L CB -0.650 41.398 42.059 -0.019 0.000 0.896 589 L HN 0.362 nan 8.230 nan 0.000 0.432 590 N N 0.416 119.144 118.700 0.046 0.000 2.039 590 N HA -0.279 4.602 4.740 0.235 0.000 0.193 590 N C 1.835 177.369 175.510 0.039 0.000 1.044 590 N CA 1.701 54.776 53.050 0.041 0.000 0.847 590 N CB -0.176 38.326 38.487 0.025 0.000 1.030 590 N HN 0.267 nan 8.380 nan 0.000 0.422 591 E N -0.171 120.045 120.200 0.026 0.000 2.233 591 E HA -0.193 4.298 4.350 0.235 0.000 0.199 591 E C 1.273 177.890 176.600 0.030 0.000 1.004 591 E CA 0.957 57.368 56.400 0.018 0.000 0.819 591 E CB -0.139 29.564 29.700 0.006 0.000 0.738 591 E HN 0.506 nan 8.360 nan 0.000 0.478 592 L N -0.718 120.547 121.223 0.070 0.000 2.607 592 L HA 0.225 4.706 4.340 0.235 0.000 0.228 592 L C 1.182 178.117 176.870 0.107 0.000 1.123 592 L CA 0.312 55.223 54.840 0.118 0.000 0.890 592 L CB 0.486 42.675 42.059 0.217 0.000 1.103 592 L HN 0.311 nan 8.230 nan 0.000 0.468 593 G N -0.276 108.566 108.800 0.071 0.000 2.212 593 G HA2 -0.322 3.779 3.960 0.235 0.000 0.255 593 G HA3 -0.322 3.779 3.960 0.235 0.000 0.255 593 G C -0.322 174.537 174.900 -0.069 0.000 1.062 593 G CA -0.368 44.725 45.100 -0.012 0.000 0.815 593 G HN 0.244 nan 8.290 nan 0.000 0.497 594 Y N 0.522 120.792 120.300 -0.049 0.000 2.341 594 Y HA 0.480 5.171 4.550 0.235 0.000 0.340 594 Y C 0.910 176.776 175.900 -0.055 0.000 0.997 594 Y CA -0.482 57.585 58.100 -0.056 0.000 1.149 594 Y CB 0.996 39.417 38.460 -0.066 0.000 1.171 594 Y HN 0.348 nan 8.280 nan 0.000 0.494 595 E N 2.022 122.238 120.200 0.027 0.000 2.366 595 E HA 0.397 4.888 4.350 0.235 0.000 0.266 595 E C -1.288 175.328 176.600 0.028 0.000 1.051 595 E CA -0.379 56.020 56.400 -0.001 0.000 0.884 595 E CB 0.974 30.637 29.700 -0.061 0.000 1.006 595 E HN 0.339 nan 8.360 nan 0.000 0.417 596 V N 5.018 124.934 119.914 0.003 0.000 2.407 596 V HA 0.156 4.416 4.120 0.235 0.000 0.291 596 V C -0.341 175.749 176.094 -0.007 0.000 1.018 596 V CA -0.735 61.570 62.300 0.009 0.000 0.842 596 V CB 1.419 33.261 31.823 0.032 0.000 0.996 596 V HN 0.607 nan 8.190 nan 0.000 0.426 597 L N 8.961 130.183 121.223 -0.001 0.000 2.485 597 L HA 0.336 4.817 4.340 0.235 0.000 0.275 597 L C -1.965 174.925 176.870 0.034 0.000 1.207 597 L CA -0.672 54.156 54.840 -0.020 0.000 0.855 597 L CB 0.297 42.380 42.059 0.039 0.000 1.114 597 L HN 0.445 nan 8.230 nan 0.000 0.485 598 P HA 0.174 nan 4.420 nan 0.000 0.269 598 P C -1.578 175.786 177.300 0.107 0.000 1.209 598 P CA 0.152 63.261 63.100 0.014 0.000 0.776 598 P CB 0.471 32.133 31.700 -0.064 0.000 0.876 599 H N 1.425 120.489 119.070 -0.009 0.000 3.017 599 H HA 0.366 5.063 4.556 0.234 0.000 0.340 599 H C -2.619 172.703 175.328 -0.009 0.000 1.014 599 H CA -1.775 54.280 56.048 0.011 0.000 1.341 599 H CB 1.267 31.048 29.762 0.032 0.000 1.739 599 H HN 0.262 nan 8.280 nan 0.000 0.506 600 P HA 0.217 nan 4.420 nan 0.000 0.275 600 P C -2.772 174.360 177.300 -0.279 0.000 1.227 600 P CA -1.462 61.475 63.100 -0.272 0.000 0.781 600 P CB 0.815 32.383 31.700 -0.220 0.000 0.906 601 P HA -0.022 nan 4.420 nan 0.000 0.268 601 P C -0.521 176.718 177.300 -0.103 0.000 1.208 601 P CA 0.287 63.237 63.100 -0.250 0.000 0.777 601 P CB -0.238 31.247 31.700 -0.359 0.000 0.875 602 Y N -0.767 119.607 120.300 0.122 0.000 3.001 602 Y HA -0.201 4.490 4.550 0.234 0.000 0.199 602 Y C -0.097 175.923 175.900 0.201 0.000 1.320 602 Y CA 0.164 58.368 58.100 0.173 0.000 0.974 602 Y CB -2.619 35.947 38.460 0.176 0.000 1.291 602 Y HN 0.173 nan 8.280 nan 0.000 0.465 603 S N -1.150 114.732 115.700 0.304 0.000 2.300 603 S HA 0.222 4.833 4.470 0.235 0.000 0.172 603 S C -1.812 173.015 174.600 0.378 0.000 1.484 603 S CA -0.778 57.589 58.200 0.278 0.000 1.265 603 S CB 0.954 64.175 63.200 0.035 0.000 1.313 603 S HN 0.101 nan 8.310 nan 0.000 0.387 604 P HA -0.099 nan 4.420 nan 0.000 0.220 604 P C 0.924 178.425 177.300 0.336 0.000 1.148 604 P CA 1.028 64.309 63.100 0.301 0.000 0.803 604 P CB -0.089 31.746 31.700 0.225 0.000 0.782 605 D N -1.498 119.093 120.400 0.319 0.000 2.378 605 D HA -0.100 4.680 4.640 0.235 0.000 0.222 605 D C 1.279 177.859 176.300 0.468 0.000 0.980 605 D CA 0.751 54.924 54.000 0.288 0.000 0.907 605 D CB -0.633 40.177 40.800 0.016 0.000 0.899 605 D HN 0.128 nan 8.370 nan 0.000 0.527 606 L N -0.552 120.986 121.223 0.526 0.000 2.609 606 L HA 0.286 4.767 4.340 0.235 0.000 0.230 606 L C 0.447 177.657 176.870 0.567 0.000 1.087 606 L CA 0.060 55.249 54.840 0.582 0.000 0.874 606 L CB -0.338 42.045 42.059 0.540 0.000 1.114 606 L HN 0.011 nan 8.230 nan 0.000 0.488 607 L N 1.077 122.544 121.223 0.406 0.000 2.278 607 L HA 0.215 4.696 4.340 0.235 0.000 0.287 607 L C -1.208 175.539 176.870 -0.205 0.000 1.072 607 L CA -1.388 53.514 54.840 0.104 0.000 0.819 607 L CB 0.436 42.503 42.059 0.014 0.000 1.176 607 L HN -0.114 nan 8.230 nan 0.000 0.435 608 P HA -0.170 nan 4.420 nan 0.000 0.215 608 P C 1.606 178.692 177.300 -0.357 0.000 1.157 608 P CA 1.298 63.830 63.100 -0.947 0.000 0.874 608 P CB 0.150 31.689 31.700 -0.268 0.000 0.790 609 T N -0.654 113.925 114.554 0.042 0.000 2.592 609 T HA -0.267 4.224 4.350 0.235 0.000 0.267 609 T C 1.612 176.103 174.700 -0.348 0.000 1.060 609 T CA 2.240 64.292 62.100 -0.080 0.000 1.167 609 T CB -1.355 67.400 68.868 -0.189 0.000 0.863 609 T HN 0.309 nan 8.240 nan 0.000 0.431 610 N N 0.036 118.621 118.700 -0.192 0.000 2.084 610 N HA -0.124 4.756 4.740 0.235 0.000 0.190 610 N C 1.932 177.511 175.510 0.116 0.000 1.030 610 N CA 1.719 54.790 53.050 0.036 0.000 0.849 610 N CB -0.261 38.300 38.487 0.122 0.000 1.012 610 N HN 0.737 nan 8.380 nan 0.000 0.423 611 Y N -1.792 118.586 120.300 0.129 0.000 2.490 611 Y HA 0.178 4.869 4.550 0.233 0.000 0.285 611 Y C 2.105 178.091 175.900 0.143 0.000 1.117 611 Y CA 0.524 58.695 58.100 0.117 0.000 1.262 611 Y CB -0.154 38.373 38.460 0.111 0.000 1.043 611 Y HN 0.106 nan 8.280 nan 0.000 0.553 612 H N 0.040 119.103 119.070 -0.013 0.000 2.336 612 H HA 0.145 4.843 4.556 0.237 0.000 0.307 612 H C 1.924 177.319 175.328 0.112 0.000 1.056 612 H CA 1.763 57.856 56.048 0.075 0.000 1.471 612 H CB -0.336 29.395 29.762 -0.052 0.000 1.502 612 H HN 0.068 nan 8.280 nan 0.000 0.630 613 V N 0.737 120.587 119.914 -0.106 0.000 2.229 613 V HA -0.200 4.060 4.120 0.235 0.000 0.243 613 V C 2.213 178.413 176.094 0.177 0.000 1.042 613 V CA 1.874 64.150 62.300 -0.041 0.000 1.000 613 V CB -0.731 30.906 31.823 -0.311 0.000 0.637 613 V HN 0.323 nan 8.190 nan 0.000 0.446 614 F N 0.929 120.881 119.950 0.004 0.000 2.307 614 F HA -0.129 4.540 4.527 0.236 0.000 0.301 614 F C 2.313 178.090 175.800 -0.039 0.000 1.076 614 F CA 1.519 59.508 58.000 -0.019 0.000 1.383 614 F CB -0.916 38.087 39.000 0.005 0.000 1.055 614 F HN 0.234 nan 8.300 nan 0.000 0.526 615 K N -0.472 120.018 120.400 0.150 0.000 2.007 615 K HA -0.161 4.299 4.320 0.235 0.000 0.206 615 K C 1.954 178.538 176.600 -0.027 0.000 1.047 615 K CA 1.371 57.672 56.287 0.022 0.000 0.937 615 K CB -0.349 32.129 32.500 -0.037 0.000 0.718 615 K HN 0.163 nan 8.250 nan 0.000 0.438 616 H N 0.275 119.396 119.070 0.086 0.000 2.545 616 H HA -0.077 4.619 4.556 0.234 0.000 0.282 616 H C 1.860 177.190 175.328 0.003 0.000 1.020 616 H CA 0.808 56.929 56.048 0.121 0.000 1.243 616 H CB 0.275 30.170 29.762 0.222 0.000 1.377 616 H HN 0.180 nan 8.280 nan 0.000 0.581 617 L N 1.182 122.336 121.223 -0.115 0.000 2.034 617 L HA -0.081 4.400 4.340 0.235 0.000 0.203 617 L C 1.633 178.419 176.870 -0.140 0.000 1.074 617 L CA 1.240 55.773 54.840 -0.511 0.000 0.748 617 L CB -0.608 41.175 42.059 -0.460 0.000 0.905 617 L HN 0.042 nan 8.230 nan 0.000 0.439 618 N N 0.297 118.964 118.700 -0.054 0.000 2.322 618 N HA -0.195 4.686 4.740 0.235 0.000 0.189 618 N C 1.253 176.783 175.510 0.033 0.000 1.012 618 N CA 1.144 54.189 53.050 -0.008 0.000 0.880 618 N CB -0.537 37.943 38.487 -0.011 0.000 0.967 618 N HN 0.361 nan 8.380 nan 0.000 0.439 619 N N -0.807 117.935 118.700 0.071 0.000 2.412 619 N HA 0.051 4.932 4.740 0.235 0.000 0.184 619 N C 0.741 176.362 175.510 0.184 0.000 1.101 619 N CA 0.102 53.222 53.050 0.116 0.000 0.881 619 N CB 0.082 38.662 38.487 0.155 0.000 0.969 619 N HN 0.416 nan 8.380 nan 0.000 0.459 620 F N -0.944 118.998 119.950 -0.013 0.000 2.778 620 F HA 0.344 5.013 4.527 0.235 0.000 0.314 620 F C 1.031 176.822 175.800 -0.015 0.000 1.073 620 F CA -0.101 57.908 58.000 0.015 0.000 1.218 620 F CB 0.222 39.280 39.000 0.096 0.000 1.037 620 F HN -0.164 nan 8.300 nan 0.000 0.594 621 L N 1.500 122.803 121.223 0.133 0.000 2.341 621 L HA 0.018 4.499 4.340 0.235 0.000 0.214 621 L C 0.708 177.542 176.870 -0.059 0.000 1.115 621 L CA 0.130 54.993 54.840 0.038 0.000 0.820 621 L CB -0.732 41.399 42.059 0.121 0.000 0.944 621 L HN 0.266 nan 8.230 nan 0.000 0.452 622 Q N 0.738 120.509 119.800 -0.047 0.000 2.304 622 Q HA 0.185 4.666 4.340 0.235 0.000 0.301 622 Q C 0.853 176.793 176.000 -0.101 0.000 1.063 622 Q CA 0.450 56.220 55.803 -0.056 0.000 0.947 622 Q CB -0.154 28.566 28.738 -0.030 0.000 1.201 622 Q HN 0.258 nan 8.270 nan 0.000 0.389 623 G N 2.094 110.836 108.800 -0.096 0.000 2.350 623 G HA2 -0.302 3.799 3.960 0.235 0.000 0.298 623 G HA3 -0.302 3.799 3.960 0.235 0.000 0.298 623 G C -0.675 174.114 174.900 -0.185 0.000 1.037 623 G CA 0.355 45.383 45.100 -0.119 0.000 1.074 623 G HN 0.547 nan 8.290 nan 0.000 0.511 624 K N -0.657 119.594 120.400 -0.248 0.000 2.468 624 K HA 0.628 5.089 4.320 0.235 0.000 0.252 624 K C -0.073 176.129 176.600 -0.663 0.000 0.932 624 K CA -0.941 55.082 56.287 -0.440 0.000 0.794 624 K CB 2.428 34.653 32.500 -0.458 0.000 1.241 624 K HN 0.265 nan 8.250 nan 0.000 0.428 625 R N 3.276 123.298 120.500 -0.796 0.000 2.628 625 R HA 0.518 4.999 4.340 0.235 0.000 0.288 625 R C -1.552 174.181 176.300 -0.946 0.000 0.980 625 R CA -0.514 55.118 56.100 -0.780 0.000 0.891 625 R CB 0.971 31.036 30.300 -0.391 0.000 1.188 625 R HN 0.515 nan 8.270 nan 0.000 0.450 626 F N 1.788 121.581 119.950 -0.260 0.000 2.576 626 F HA 0.436 5.104 4.527 0.234 0.000 0.313 626 F C 0.521 176.109 175.800 -0.353 0.000 1.078 626 F CA -1.081 56.765 58.000 -0.257 0.000 0.921 626 F CB 1.773 40.782 39.000 0.016 0.000 1.232 626 F HN 0.458 nan 8.300 nan 0.000 0.459 627 H N 1.444 120.628 119.070 0.190 0.000 2.472 627 H HA 0.293 4.990 4.556 0.235 0.000 0.287 627 H C -0.933 174.344 175.328 -0.084 0.000 1.112 627 H CA -0.379 55.648 56.048 -0.037 0.000 1.021 627 H CB -0.188 29.548 29.762 -0.043 0.000 1.635 627 H HN 0.658 nan 8.280 nan 0.000 0.559 628 N N -0.088 118.684 118.700 0.119 0.000 2.636 628 N HA -0.056 4.825 4.740 0.235 0.000 0.261 628 N C 0.372 176.086 175.510 0.340 0.000 1.195 628 N CA -0.541 52.588 53.050 0.132 0.000 0.902 628 N CB 2.049 40.595 38.487 0.099 0.000 1.627 628 N HN 0.048 nan 8.380 nan 0.000 0.491 629 Q N 0.505 120.484 119.800 0.299 0.000 2.061 629 Q HA -0.217 4.264 4.340 0.235 0.000 0.204 629 Q C 1.381 177.327 176.000 -0.090 0.000 0.984 629 Q CA 2.180 58.069 55.803 0.144 0.000 0.846 629 Q CB 0.001 28.798 28.738 0.099 0.000 0.902 629 Q HN 0.662 nan 8.270 nan 0.000 0.421 630 Q N 0.217 119.984 119.800 -0.054 0.000 2.197 630 Q HA -0.197 4.284 4.340 0.235 0.000 0.207 630 Q C 1.209 177.139 176.000 -0.116 0.000 0.984 630 Q CA 1.868 57.609 55.803 -0.102 0.000 0.869 630 Q CB -0.062 28.658 28.738 -0.031 0.000 0.906 630 Q HN 0.428 nan 8.270 nan 0.000 0.426 631 D N -1.451 118.912 120.400 -0.061 0.000 2.213 631 D HA 0.041 4.821 4.640 0.235 0.000 0.205 631 D C 1.446 177.534 176.300 -0.353 0.000 0.961 631 D CA 0.946 54.920 54.000 -0.044 0.000 0.853 631 D CB -0.059 40.828 40.800 0.144 0.000 0.967 631 D HN 0.301 nan 8.370 nan 0.000 0.496 632 A N 1.014 123.447 122.820 -0.645 0.000 1.828 632 A HA -0.224 4.237 4.320 0.235 0.000 0.215 632 A C 1.964 179.209 177.584 -0.565 0.000 1.203 632 A CA 1.840 53.226 52.037 -1.086 0.000 0.614 632 A CB -0.888 17.557 19.000 -0.926 0.000 0.844 632 A HN 0.238 nan 8.150 nan 0.000 0.445 633 E N -0.121 119.743 120.200 -0.561 0.000 2.132 633 E HA -0.303 4.188 4.350 0.235 0.000 0.218 633 E C 1.900 178.410 176.600 -0.150 0.000 1.058 633 E CA 1.555 57.548 56.400 -0.679 0.000 0.882 633 E CB -0.471 28.582 29.700 -1.078 0.000 0.774 633 E HN 0.586 nan 8.360 nan 0.000 0.467 634 N N 0.199 118.831 118.700 -0.113 0.000 2.137 634 N HA -0.192 4.688 4.740 0.235 0.000 0.190 634 N C 1.782 177.371 175.510 0.132 0.000 1.017 634 N CA 1.301 54.378 53.050 0.046 0.000 0.859 634 N CB -0.181 38.330 38.487 0.040 0.000 1.002 634 N HN 0.198 nan 8.380 nan 0.000 0.428 635 A N 0.905 123.787 122.820 0.103 0.000 1.858 635 A HA -0.146 4.314 4.320 0.235 0.000 0.216 635 A C 2.101 179.876 177.584 0.319 0.000 1.190 635 A CA 0.983 53.184 52.037 0.272 0.000 0.617 635 A CB -1.084 18.088 19.000 0.286 0.000 0.827 635 A HN 0.317 nan 8.150 nan 0.000 0.443 636 F N 0.644 120.645 119.950 0.085 0.000 2.043 636 F HA -0.317 4.351 4.527 0.234 0.000 0.297 636 F C 2.600 178.406 175.800 0.010 0.000 1.121 636 F CA 2.648 60.666 58.000 0.029 0.000 1.199 636 F CB -0.397 38.654 39.000 0.085 0.000 0.968 636 F HN 0.411 nan 8.300 nan 0.000 0.478 637 Q N 0.441 120.442 119.800 0.336 0.000 2.133 637 Q HA -0.349 4.131 4.340 0.235 0.000 0.208 637 Q C 2.290 178.323 176.000 0.054 0.000 0.991 637 Q CA 2.301 58.225 55.803 0.202 0.000 0.867 637 Q CB -0.568 28.376 28.738 0.344 0.000 0.911 637 Q HN 0.753 nan 8.270 nan 0.000 0.417 638 E N -0.648 119.617 120.200 0.108 0.000 2.085 638 E HA -0.229 4.261 4.350 0.235 0.000 0.194 638 E C 1.806 178.380 176.600 -0.044 0.000 0.994 638 E CA 1.376 57.834 56.400 0.098 0.000 0.801 638 E CB -0.402 29.441 29.700 0.238 0.000 0.743 638 E HN 0.469 nan 8.360 nan 0.000 0.453 639 F N 1.445 121.154 119.950 -0.402 0.000 2.060 639 F HA -0.183 4.485 4.527 0.234 0.000 0.295 639 F C 2.286 177.681 175.800 -0.674 0.000 1.120 639 F CA 1.954 59.450 58.000 -0.840 0.000 1.205 639 F CB -0.628 37.539 39.000 -1.389 0.000 0.986 639 F HN 0.024 nan 8.300 nan 0.000 0.470 640 V N -1.118 118.422 119.914 -0.623 0.000 2.720 640 V HA -0.178 4.083 4.120 0.235 0.000 0.256 640 V C 1.723 177.609 176.094 -0.347 0.000 1.082 640 V CA 2.103 64.062 62.300 -0.568 0.000 1.101 640 V CB -0.886 30.676 31.823 -0.436 0.000 0.693 640 V HN 0.528 nan 8.190 nan 0.000 0.479 641 E N 1.862 121.905 120.200 -0.263 0.000 2.230 641 E HA -0.037 4.454 4.350 0.235 0.000 0.192 641 E C 2.026 178.509 176.600 -0.196 0.000 0.987 641 E CA 1.233 57.554 56.400 -0.131 0.000 0.841 641 E CB -0.102 29.572 29.700 -0.042 0.000 0.783 641 E HN 0.860 nan 8.360 nan 0.000 0.481 642 S N 0.818 116.320 115.700 -0.330 0.000 2.679 642 S HA 0.107 4.718 4.470 0.235 0.000 0.233 642 S C 0.500 174.789 174.600 -0.518 0.000 0.951 642 S CA -0.274 57.720 58.200 -0.343 0.000 0.973 642 S CB 0.139 63.161 63.200 -0.296 0.000 0.778 642 S HN -0.034 nan 8.310 nan 0.000 0.477 643 Q N 2.682 122.129 119.800 -0.588 0.000 2.307 643 Q HA 0.435 4.916 4.340 0.235 0.000 0.262 643 Q C -0.036 175.762 176.000 -0.337 0.000 0.961 643 Q CA -0.189 55.173 55.803 -0.734 0.000 0.882 643 Q CB 1.859 29.883 28.738 -1.191 0.000 1.264 643 Q HN 0.540 nan 8.270 nan 0.000 0.446 644 S N 0.464 116.021 115.700 -0.239 0.000 2.632 644 S HA 0.164 4.775 4.470 0.235 0.000 0.267 644 S C 1.283 175.914 174.600 0.051 0.000 1.276 644 S CA 0.132 58.295 58.200 -0.062 0.000 0.998 644 S CB 0.873 64.039 63.200 -0.056 0.000 0.953 644 S HN 0.673 nan 8.310 nan 0.000 0.547 645 T N -1.332 113.304 114.554 0.137 0.000 2.849 645 T HA -0.181 4.310 4.350 0.235 0.000 0.270 645 T C 0.942 175.808 174.700 0.278 0.000 1.066 645 T CA 1.564 63.829 62.100 0.276 0.000 1.130 645 T CB -0.950 68.039 68.868 0.201 0.000 0.864 645 T HN 0.859 nan 8.240 nan 0.000 0.481 646 D N 0.036 120.521 120.400 0.142 0.000 2.328 646 D HA 0.056 4.837 4.640 0.235 0.000 0.221 646 D C 1.319 177.725 176.300 0.176 0.000 1.072 646 D CA -0.565 53.510 54.000 0.125 0.000 0.850 646 D CB -0.733 40.004 40.800 -0.106 0.000 0.922 646 D HN 0.487 nan 8.370 nan 0.000 0.516 647 F N -0.096 119.825 119.950 -0.047 0.000 2.367 647 F HA 0.068 4.737 4.527 0.237 0.000 0.298 647 F C 1.071 176.870 175.800 -0.001 0.000 1.094 647 F CA 0.734 58.662 58.000 -0.120 0.000 1.409 647 F CB 0.010 38.740 39.000 -0.450 0.000 1.064 647 F HN -0.088 nan 8.300 nan 0.000 0.528 648 Y N -0.773 119.620 120.300 0.155 0.000 2.231 648 Y HA -0.166 4.524 4.550 0.233 0.000 0.294 648 Y C 2.482 178.555 175.900 0.288 0.000 1.120 648 Y CA 1.109 59.320 58.100 0.184 0.000 1.141 648 Y CB -1.173 37.508 38.460 0.368 0.000 1.022 648 Y HN 0.292 nan 8.280 nan 0.000 0.523 649 W N 1.579 123.015 121.300 0.226 0.000 2.292 649 W HA -0.272 4.528 4.660 0.234 0.000 0.304 649 W C 1.248 177.764 176.519 -0.004 0.000 1.228 649 W CA 2.352 59.757 57.345 0.101 0.000 1.241 649 W CB -1.060 28.438 29.460 0.064 0.000 1.142 649 W HN 0.024 nan 8.180 nan 0.000 0.520 650 T N 0.718 115.448 114.554 0.294 0.000 2.904 650 T HA -0.015 4.475 4.350 0.235 0.000 0.267 650 T C 1.981 176.462 174.700 -0.365 0.000 1.059 650 T CA 1.810 63.932 62.100 0.036 0.000 1.137 650 T CB -0.785 68.141 68.868 0.096 0.000 0.879 650 T HN 0.334 nan 8.240 nan 0.000 0.467 651 G N 1.146 109.629 108.800 -0.527 0.000 2.422 651 G HA2 -0.098 4.003 3.960 0.235 0.000 0.218 651 G HA3 -0.098 4.003 3.960 0.235 0.000 0.218 651 G C 1.341 176.176 174.900 -0.109 0.000 1.140 651 G CA 0.358 45.153 45.100 -0.508 0.000 0.775 651 G HN 0.344 nan 8.290 nan 0.000 0.545 652 I N 1.343 121.819 120.570 -0.156 0.000 2.364 652 I HA -0.005 4.305 4.170 0.235 0.000 0.241 652 I C 1.394 177.254 176.117 -0.430 0.000 1.082 652 I CA 0.378 61.510 61.300 -0.280 0.000 1.401 652 I CB -1.174 36.657 38.000 -0.282 0.000 1.126 652 I HN 0.137 nan 8.210 nan 0.000 0.429 653 N N 1.729 120.032 118.700 -0.661 0.000 2.626 653 N HA -0.118 4.763 4.740 0.235 0.000 0.226 653 N C 1.137 176.369 175.510 -0.463 0.000 1.376 653 N CA 0.192 52.795 53.050 -0.744 0.000 0.894 653 N CB 0.140 37.795 38.487 -1.387 0.000 1.218 653 N HN 0.548 nan 8.380 nan 0.000 0.492 654 Q N -0.170 119.412 119.800 -0.362 0.000 2.210 654 Q HA 0.223 4.704 4.340 0.235 0.000 0.252 654 Q C 1.777 177.570 176.000 -0.345 0.000 0.811 654 Q CA -0.209 55.439 55.803 -0.258 0.000 0.953 654 Q CB 0.566 29.217 28.738 -0.145 0.000 1.136 654 Q HN 0.284 nan 8.270 nan 0.000 0.491 655 L N 0.799 121.736 121.223 -0.477 0.000 2.042 655 L HA -0.234 4.247 4.340 0.235 0.000 0.210 655 L C 2.114 178.281 176.870 -1.171 0.000 1.076 655 L CA 1.330 55.643 54.840 -0.878 0.000 0.749 655 L CB -0.362 40.996 42.059 -1.168 0.000 0.893 655 L HN 0.342 nan 8.230 nan 0.000 0.432 656 I N -0.342 119.729 120.570 -0.832 0.000 2.091 656 I HA -0.366 3.945 4.170 0.235 0.000 0.239 656 I C 2.719 178.708 176.117 -0.214 0.000 1.061 656 I CA 1.968 63.039 61.300 -0.382 0.000 1.317 656 I CB -0.746 37.139 38.000 -0.192 0.000 1.031 656 I HN 0.386 nan 8.210 nan 0.000 0.401 657 S N 1.073 116.636 115.700 -0.228 0.000 2.419 657 S HA -0.153 4.458 4.470 0.235 0.000 0.235 657 S C 1.938 176.407 174.600 -0.218 0.000 1.019 657 S CA 0.887 58.985 58.200 -0.171 0.000 0.982 657 S CB -0.492 62.624 63.200 -0.139 0.000 0.789 657 S HN 0.458 nan 8.310 nan 0.000 0.490 658 R N -0.547 119.778 120.500 -0.292 0.000 2.127 658 R HA 0.088 4.568 4.340 0.235 0.000 0.217 658 R C 1.889 178.055 176.300 -0.224 0.000 1.074 658 R CA 0.820 56.755 56.100 -0.276 0.000 0.991 658 R CB -0.214 29.927 30.300 -0.265 0.000 0.895 658 R HN 0.456 nan 8.270 nan 0.000 0.450 659 W N 1.927 123.124 121.300 -0.173 0.000 2.378 659 W HA -0.100 4.695 4.660 0.225 0.000 0.313 659 W C 2.327 178.692 176.519 -0.257 0.000 1.197 659 W CA 0.614 57.857 57.345 -0.170 0.000 1.304 659 W CB -1.072 28.325 29.460 -0.105 0.000 1.148 659 W HN 0.130 nan 8.180 nan 0.000 0.494 660 Q N 1.066 120.874 119.800 0.012 0.000 2.029 660 Q HA -0.243 4.238 4.340 0.235 0.000 0.209 660 Q C 2.062 177.951 176.000 -0.186 0.000 0.999 660 Q CA 2.731 58.483 55.803 -0.085 0.000 0.857 660 Q CB -0.487 28.207 28.738 -0.074 0.000 0.926 660 Q HN 0.195 nan 8.270 nan 0.000 0.415 661 K N -0.671 119.526 120.400 -0.339 0.000 2.074 661 K HA -0.194 4.267 4.320 0.235 0.000 0.209 661 K C 2.438 178.739 176.600 -0.498 0.000 1.048 661 K CA 1.278 57.278 56.287 -0.478 0.000 0.926 661 K CB -0.721 31.310 32.500 -0.781 0.000 0.713 661 K HN 0.400 nan 8.250 nan 0.000 0.444 662 C N 0.772 119.712 119.300 -0.601 0.000 2.422 662 C HA -0.070 4.531 4.460 0.235 0.000 0.279 662 C C 2.507 177.498 174.990 0.002 0.000 1.305 662 C CA 0.475 59.357 59.018 -0.226 0.000 1.757 662 C CB -0.641 27.056 27.740 -0.072 0.000 1.962 662 C HN 0.254 nan 8.230 nan 0.000 0.499 663 V N 0.802 120.686 119.914 -0.049 0.000 2.379 663 V HA -0.070 4.191 4.120 0.235 0.000 0.243 663 V C 2.221 178.450 176.094 0.225 0.000 1.035 663 V CA 2.311 64.655 62.300 0.074 0.000 1.035 663 V CB -0.601 31.105 31.823 -0.196 0.000 0.673 663 V HN 0.432 nan 8.190 nan 0.000 0.457 664 D N -0.374 120.059 120.400 0.055 0.000 2.265 664 D HA -0.141 4.640 4.640 0.235 0.000 0.208 664 D C 1.556 177.891 176.300 0.059 0.000 0.977 664 D CA 1.332 55.360 54.000 0.047 0.000 0.871 664 D CB -0.219 40.575 40.800 -0.009 0.000 0.925 664 D HN 0.478 nan 8.370 nan 0.000 0.485 665 C N 0.686 120.026 119.300 0.066 0.000 2.778 665 C HA 0.212 4.812 4.460 0.235 0.000 0.294 665 C C 0.613 175.651 174.990 0.081 0.000 1.331 665 C CA -0.914 58.150 59.018 0.076 0.000 1.741 665 C CB -1.393 26.412 27.740 0.108 0.000 2.106 665 C HN 0.331 nan 8.230 nan 0.000 0.603 666 N N 1.228 119.994 118.700 0.110 0.000 2.710 666 N HA -0.204 4.676 4.740 0.235 0.000 0.249 666 N C 0.947 176.485 175.510 0.046 0.000 1.059 666 N CA 1.244 54.290 53.050 -0.005 0.000 0.720 666 N CB -1.050 37.346 38.487 -0.151 0.000 0.983 666 N HN 0.973 nan 8.380 nan 0.000 0.544 667 G N -1.243 107.676 108.800 0.200 0.000 2.142 667 G HA2 -0.275 3.826 3.960 0.235 0.000 0.225 667 G HA3 -0.275 3.826 3.960 0.235 0.000 0.225 667 G C 0.157 175.064 174.900 0.012 0.000 1.015 667 G CA 0.538 45.721 45.100 0.140 0.000 0.716 667 G HN 1.015 nan 8.290 nan 0.000 0.508 668 S N -1.084 114.633 115.700 0.028 0.000 2.726 668 S HA 0.832 5.443 4.470 0.235 0.000 0.308 668 S C 0.216 174.819 174.600 0.004 0.000 1.115 668 S CA -1.117 57.053 58.200 -0.049 0.000 0.965 668 S CB 1.513 64.740 63.200 0.046 0.000 1.145 668 S HN 0.408 nan 8.310 nan 0.000 0.532 669 Y N 0.552 120.947 120.300 0.158 0.000 2.385 669 Y HA 0.314 5.006 4.550 0.236 0.000 0.346 669 Y C 0.784 176.794 175.900 0.182 0.000 1.270 669 Y CA 0.015 58.160 58.100 0.075 0.000 1.472 669 Y CB 0.257 38.675 38.460 -0.070 0.000 1.354 669 Y HN 0.761 nan 8.280 nan 0.000 0.611 670 F N -1.756 118.309 119.950 0.191 0.000 2.993 670 F HA 0.393 5.063 4.527 0.239 0.000 0.338 670 F C -1.206 174.638 175.800 0.073 0.000 1.199 670 F CA -0.799 57.260 58.000 0.098 0.000 1.069 670 F CB 0.004 39.040 39.000 0.061 0.000 1.294 670 F HN 0.344 nan 8.300 nan 0.000 0.513 671 D N 0.000 120.287 120.400 -0.189 0.000 6.856 671 D HA 0.000 4.781 4.640 0.235 0.000 0.175 671 D CA 0.000 53.921 54.000 -0.132 0.000 0.868 671 D CB 0.000 40.723 40.800 -0.129 0.000 0.688 671 D HN 0.000 nan 8.370 nan 0.000 0.683