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 1o7g_1_B DATA FIRST_RESID 502 DATA SEQUENCE MINIQEDKLV SAHDAEEILR FFNCHDSALQ QEATTLLTQE AHLLDIQAYR DATA SEQUENCE AWLEHCVGSE VQYQVISREL RAASERRYKL NEAMNVYNEN FQQLKVRVEH DATA SEQUENCE QLDPQNWGNS PKLRFTRFIT NVQAAMDVND KELLHIRSNV ILHRARRGNQ DATA SEQUENCE VDVFYAARED KWKRGEGGVR KLVQRFVDYP ERILQTHNLM VFL 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 502 M HA 0.000 nan 4.480 nan 0.000 0.227 502 M C 0.000 176.257 176.300 -0.071 0.000 1.140 502 M CA 0.000 55.260 55.300 -0.066 0.000 0.988 502 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 503 I N 4.391 124.897 120.570 -0.107 0.000 2.668 503 I HA 0.094 4.264 4.170 -0.000 0.000 0.285 503 I C -0.073 176.011 176.117 -0.055 0.000 1.168 503 I CA 0.110 61.361 61.300 -0.081 0.000 1.424 503 I CB 0.056 37.995 38.000 -0.101 0.000 1.377 503 I HN 0.348 nan 8.210 nan 0.000 0.560 504 N N 7.728 126.406 118.700 -0.037 0.000 2.469 504 N HA 0.219 4.959 4.740 -0.000 0.000 0.253 504 N C 0.512 176.010 175.510 -0.020 0.000 0.970 504 N CA -0.575 52.459 53.050 -0.025 0.000 0.940 504 N CB 1.240 39.716 38.487 -0.018 0.000 1.128 504 N HN 0.636 nan 8.380 nan 0.000 0.503 505 I N 0.624 121.183 120.570 -0.018 0.000 3.291 505 I HA 0.007 4.177 4.170 -0.000 0.000 0.279 505 I C 1.170 177.284 176.117 -0.004 0.000 1.294 505 I CA 0.410 61.704 61.300 -0.010 0.000 1.428 505 I CB 0.114 38.110 38.000 -0.007 0.000 1.070 505 I HN 0.324 nan 8.210 nan 0.000 0.478 506 Q N 1.687 121.483 119.800 -0.005 0.000 2.123 506 Q HA -0.104 4.236 4.340 -0.000 0.000 0.199 506 Q C 1.982 177.981 176.000 -0.002 0.000 0.966 506 Q CA 1.730 57.532 55.803 -0.002 0.000 0.845 506 Q CB -0.016 28.721 28.738 -0.003 0.000 0.907 506 Q HN 0.636 nan 8.270 nan 0.000 0.439 507 E N -0.099 120.099 120.200 -0.004 0.000 2.060 507 E HA -0.047 4.302 4.350 -0.000 0.000 0.189 507 E C 0.068 176.667 176.600 -0.002 0.000 0.974 507 E CA 0.473 56.871 56.400 -0.003 0.000 0.808 507 E CB 0.256 29.953 29.700 -0.004 0.000 0.768 507 E HN 0.110 nan 8.360 nan 0.000 0.453 508 D N 1.080 121.477 120.400 -0.005 0.000 2.517 508 D HA 0.057 4.697 4.640 -0.000 0.000 0.220 508 D C 0.247 176.547 176.300 0.000 0.000 1.158 508 D CA 0.128 54.126 54.000 -0.004 0.000 0.992 508 D CB 0.437 41.231 40.800 -0.010 0.000 1.058 508 D HN 0.010 nan 8.370 nan 0.000 0.516 509 K N 0.825 121.227 120.400 0.003 0.000 2.280 509 K HA -0.049 4.271 4.320 -0.000 0.000 0.202 509 K C 1.558 178.164 176.600 0.009 0.000 1.047 509 K CA 0.736 57.026 56.287 0.006 0.000 0.942 509 K CB 0.406 32.909 32.500 0.006 0.000 0.739 509 K HN 0.368 nan 8.250 nan 0.000 0.457 510 L N 0.745 121.974 121.223 0.010 0.000 2.558 510 L HA 0.060 4.400 4.340 -0.000 0.000 0.225 510 L C 0.219 177.101 176.870 0.019 0.000 1.128 510 L CA -0.169 54.680 54.840 0.014 0.000 0.868 510 L CB 0.329 42.395 42.059 0.013 0.000 1.006 510 L HN -0.131 nan 8.230 nan 0.000 0.454 511 V N 0.520 120.443 119.914 0.015 0.000 2.465 511 V HA 0.156 4.276 4.120 -0.000 0.000 0.279 511 V C 0.674 176.784 176.094 0.026 0.000 1.045 511 V CA -0.564 61.747 62.300 0.018 0.000 0.938 511 V CB 1.341 33.165 31.823 0.002 0.000 0.986 511 V HN 0.325 nan 8.190 nan 0.000 0.467 512 S N 4.227 119.954 115.700 0.046 0.000 2.601 512 S HA 0.514 4.984 4.470 -0.000 0.000 0.271 512 S C 1.302 175.934 174.600 0.054 0.000 1.305 512 S CA 0.006 58.242 58.200 0.060 0.000 1.022 512 S CB 1.636 64.894 63.200 0.096 0.000 0.940 512 S HN 1.024 nan 8.310 nan 0.000 0.525 513 A N 1.385 124.237 122.820 0.053 0.000 1.908 513 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 513 A C 2.178 179.785 177.584 0.038 0.000 1.181 513 A CA 1.807 53.864 52.037 0.033 0.000 0.627 513 A CB -1.567 17.453 19.000 0.032 0.000 0.818 513 A HN 1.075 nan 8.150 nan 0.000 0.445 514 H N -0.098 118.970 119.070 -0.002 0.000 2.319 514 H HA -0.156 4.399 4.556 -0.000 0.000 0.299 514 H C 1.353 176.688 175.328 0.011 0.000 1.092 514 H CA 2.037 58.082 56.048 -0.004 0.000 1.302 514 H CB -0.097 29.667 29.762 0.003 0.000 1.373 514 H HN 0.395 nan 8.280 nan 0.000 0.497 515 D N 0.394 120.829 120.400 0.058 0.000 2.144 515 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 515 D C 2.266 178.531 176.300 -0.059 0.000 0.978 515 D CA 1.155 55.165 54.000 0.016 0.000 0.833 515 D CB -0.463 40.389 40.800 0.087 0.000 0.961 515 D HN 0.481 nan 8.370 nan 0.000 0.470 516 A N 0.881 123.667 122.820 -0.058 0.000 1.933 516 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 516 A C 2.068 179.577 177.584 -0.124 0.000 1.175 516 A CA 1.428 53.413 52.037 -0.087 0.000 0.628 516 A CB -0.479 18.482 19.000 -0.065 0.000 0.814 516 A HN 0.194 nan 8.150 nan 0.000 0.444 517 E N -0.471 119.643 120.200 -0.144 0.000 2.077 517 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 517 E C 1.993 178.467 176.600 -0.212 0.000 0.989 517 E CA 1.119 57.414 56.400 -0.174 0.000 0.800 517 E CB -0.088 29.499 29.700 -0.189 0.000 0.746 517 E HN 0.511 nan 8.360 nan 0.000 0.452 518 E N 0.639 120.698 120.200 -0.236 0.000 2.106 518 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 518 E C 2.156 178.737 176.600 -0.031 0.000 0.984 518 E CA 0.472 56.774 56.400 -0.164 0.000 0.806 518 E CB -0.107 29.533 29.700 -0.100 0.000 0.750 518 E HN 0.267 nan 8.360 nan 0.000 0.458 519 I N 0.971 121.529 120.570 -0.019 0.000 2.163 519 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 519 I C 2.510 178.594 176.117 -0.054 0.000 1.085 519 I CA 0.844 62.139 61.300 -0.009 0.000 1.347 519 I CB -0.712 37.144 38.000 -0.239 0.000 1.044 519 I HN 0.149 nan 8.210 nan 0.000 0.408 520 L N 1.269 122.405 121.223 -0.145 0.000 2.081 520 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 520 L C 2.666 179.474 176.870 -0.103 0.000 1.080 520 L CA 1.751 56.519 54.840 -0.120 0.000 0.754 520 L CB -0.561 41.421 42.059 -0.129 0.000 0.893 520 L HN 0.171 nan 8.230 nan 0.000 0.433 521 R N -1.757 118.585 120.500 -0.263 0.000 2.120 521 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 521 R C 1.873 177.943 176.300 -0.383 0.000 1.123 521 R CA 1.620 57.447 56.100 -0.455 0.000 0.975 521 R CB -0.425 29.336 30.300 -0.897 0.000 0.866 521 R HN 0.340 nan 8.270 nan 0.000 0.446 522 F N -1.671 118.374 119.950 0.159 0.000 2.656 522 F HA 0.155 4.681 4.527 -0.000 0.000 0.291 522 F C 1.492 177.470 175.800 0.296 0.000 1.122 522 F CA -0.004 58.133 58.000 0.229 0.000 1.427 522 F CB -0.024 39.125 39.000 0.248 0.000 1.125 522 F HN -0.169 nan 8.300 nan 0.000 0.583 523 F N 0.385 120.436 119.950 0.168 0.000 2.367 523 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 523 F C 1.944 177.792 175.800 0.080 0.000 1.094 523 F CA 0.323 58.390 58.000 0.110 0.000 1.409 523 F CB -0.745 38.295 39.000 0.068 0.000 1.064 523 F HN -0.115 nan 8.300 nan 0.000 0.528 524 N N -0.284 118.553 118.700 0.228 0.000 2.141 524 N HA -0.120 4.620 4.740 -0.000 0.000 0.187 524 N C 0.453 176.033 175.510 0.117 0.000 1.066 524 N CA 0.710 53.838 53.050 0.130 0.000 0.931 524 N CB -1.001 37.530 38.487 0.073 0.000 1.086 524 N HN 0.086 nan 8.380 nan 0.000 0.471 525 C N 3.545 122.900 119.300 0.092 0.000 2.492 525 C HA 0.073 4.533 4.460 -0.000 0.000 0.362 525 C C 0.239 175.304 174.990 0.125 0.000 1.207 525 C CA -0.540 58.530 59.018 0.087 0.000 1.626 525 C CB -2.365 25.403 27.740 0.048 0.000 2.239 525 C HN 0.293 nan 8.230 nan 0.000 0.547 526 H N 4.348 123.443 119.070 0.042 0.000 2.517 526 H HA 0.313 4.869 4.556 -0.000 0.000 0.317 526 H C -0.857 174.490 175.328 0.031 0.000 1.080 526 H CA 0.215 56.289 56.048 0.042 0.000 1.301 526 H CB 1.176 30.945 29.762 0.011 0.000 1.425 526 H HN 0.755 nan 8.280 nan 0.000 0.471 527 D N 2.964 123.109 120.400 -0.424 0.000 2.462 527 D HA 0.133 4.773 4.640 -0.000 0.000 0.245 527 D C 0.489 176.562 176.300 -0.378 0.000 1.122 527 D CA -0.473 53.364 54.000 -0.271 0.000 0.864 527 D CB 1.404 42.130 40.800 -0.124 0.000 1.098 527 D HN 0.420 nan 8.370 nan 0.000 0.541 528 S N 2.038 117.589 115.700 -0.248 0.000 2.400 528 S HA -0.177 4.293 4.470 -0.000 0.000 0.232 528 S C 1.899 176.449 174.600 -0.084 0.000 1.025 528 S CA 1.292 59.422 58.200 -0.117 0.000 0.993 528 S CB 0.003 63.221 63.200 0.030 0.000 0.808 528 S HN 0.668 nan 8.310 nan 0.000 0.478 529 A N 0.893 123.669 122.820 -0.074 0.000 1.929 529 A HA 0.049 4.369 4.320 -0.000 0.000 0.216 529 A C 2.016 179.564 177.584 -0.061 0.000 1.176 529 A CA 0.955 52.962 52.037 -0.051 0.000 0.628 529 A CB -0.506 18.472 19.000 -0.037 0.000 0.816 529 A HN 0.392 nan 8.150 nan 0.000 0.444 530 L N -0.432 120.743 121.223 -0.079 0.000 2.141 530 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 530 L C 2.545 179.371 176.870 -0.073 0.000 1.094 530 L CA 1.795 56.594 54.840 -0.067 0.000 0.763 530 L CB -0.594 41.431 42.059 -0.056 0.000 0.908 530 L HN 0.481 nan 8.230 nan 0.000 0.437 531 Q N -0.885 118.860 119.800 -0.092 0.000 2.079 531 Q HA -0.240 4.099 4.340 -0.000 0.000 0.200 531 Q C 2.167 178.136 176.000 -0.052 0.000 0.974 531 Q CA 1.528 57.292 55.803 -0.065 0.000 0.840 531 Q CB 0.157 28.864 28.738 -0.052 0.000 0.898 531 Q HN 0.473 nan 8.270 nan 0.000 0.430 532 Q N 0.604 120.376 119.800 -0.047 0.000 2.079 532 Q HA -0.149 4.190 4.340 -0.000 0.000 0.200 532 Q C 1.771 177.739 176.000 -0.052 0.000 0.974 532 Q CA 1.802 57.582 55.803 -0.038 0.000 0.840 532 Q CB -0.121 28.601 28.738 -0.027 0.000 0.898 532 Q HN 0.467 nan 8.270 nan 0.000 0.430 533 E N -0.638 119.523 120.200 -0.064 0.000 2.077 533 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 533 E C 1.717 178.238 176.600 -0.132 0.000 0.989 533 E CA 1.063 57.415 56.400 -0.081 0.000 0.800 533 E CB -0.125 29.529 29.700 -0.076 0.000 0.746 533 E HN 0.357 nan 8.360 nan 0.000 0.452 534 A N 0.405 123.139 122.820 -0.143 0.000 1.898 534 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 534 A C 2.394 179.874 177.584 -0.174 0.000 1.181 534 A CA 1.913 53.822 52.037 -0.212 0.000 0.620 534 A CB -0.925 17.984 19.000 -0.153 0.000 0.819 534 A HN 0.349 nan 8.150 nan 0.000 0.442 535 T N -0.045 114.450 114.554 -0.098 0.000 2.708 535 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 535 T C 2.027 176.694 174.700 -0.055 0.000 1.037 535 T CA 2.011 64.075 62.100 -0.059 0.000 1.146 535 T CB -0.565 68.284 68.868 -0.031 0.000 0.865 535 T HN 0.575 nan 8.240 nan 0.000 0.435 536 T N 2.438 116.957 114.554 -0.059 0.000 2.708 536 T HA -0.044 4.306 4.350 -0.000 0.000 0.266 536 T C 1.877 176.548 174.700 -0.049 0.000 1.037 536 T CA 0.737 62.815 62.100 -0.037 0.000 1.146 536 T CB -0.427 68.424 68.868 -0.029 0.000 0.865 536 T HN 0.053 nan 8.240 nan 0.000 0.435 537 L N 0.728 121.870 121.223 -0.136 0.000 2.012 537 L HA -0.002 4.338 4.340 -0.000 0.000 0.210 537 L C 2.339 179.138 176.870 -0.117 0.000 1.073 537 L CA 1.523 56.239 54.840 -0.206 0.000 0.748 537 L CB -1.129 40.577 42.059 -0.588 0.000 0.891 537 L HN 0.301 nan 8.230 nan 0.000 0.431 538 L N -1.967 119.181 121.223 -0.125 0.000 2.179 538 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 538 L C 2.279 179.194 176.870 0.074 0.000 1.096 538 L CA 0.977 55.827 54.840 0.017 0.000 0.779 538 L CB -0.728 41.340 42.059 0.014 0.000 0.922 538 L HN 0.230 nan 8.230 nan 0.000 0.443 539 T N -0.853 113.725 114.554 0.040 0.000 2.821 539 T HA -0.188 4.161 4.350 -0.000 0.000 0.267 539 T C 1.912 176.673 174.700 0.102 0.000 1.046 539 T CA 1.175 63.308 62.100 0.055 0.000 1.139 539 T CB -0.068 68.818 68.868 0.031 0.000 0.871 539 T HN 0.352 nan 8.240 nan 0.000 0.454 540 Q N 0.455 120.321 119.800 0.109 0.000 2.079 540 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 540 Q C 2.436 178.546 176.000 0.184 0.000 0.974 540 Q CA 1.122 57.009 55.803 0.139 0.000 0.840 540 Q CB -0.107 28.701 28.738 0.116 0.000 0.898 540 Q HN 0.588 nan 8.270 nan 0.000 0.430 541 E N 0.460 120.800 120.200 0.233 0.000 2.058 541 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 541 E C 1.852 178.585 176.600 0.222 0.000 0.997 541 E CA 1.131 57.732 56.400 0.336 0.000 0.801 541 E CB -0.046 29.930 29.700 0.461 0.000 0.746 541 E HN 0.329 nan 8.360 nan 0.000 0.450 542 A N 0.621 123.538 122.820 0.161 0.000 1.969 542 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 542 A C 2.040 179.669 177.584 0.075 0.000 1.169 542 A CA 1.568 53.653 52.037 0.081 0.000 0.635 542 A CB -0.741 18.292 19.000 0.054 0.000 0.810 542 A HN 0.399 nan 8.150 nan 0.000 0.445 543 H N 0.365 119.427 119.070 -0.013 0.000 2.326 543 H HA 0.005 4.561 4.556 -0.000 0.000 0.301 543 H C 1.812 177.108 175.328 -0.053 0.000 1.081 543 H CA 1.821 57.847 56.048 -0.037 0.000 1.334 543 H CB -0.442 29.307 29.762 -0.023 0.000 1.385 543 H HN 0.392 nan 8.280 nan 0.000 0.504 544 L N -0.209 121.051 121.223 0.062 0.000 2.012 544 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 544 L C 2.825 179.622 176.870 -0.122 0.000 1.073 544 L CA 1.088 55.907 54.840 -0.036 0.000 0.748 544 L CB -0.464 41.633 42.059 0.064 0.000 0.891 544 L HN 0.223 nan 8.230 nan 0.000 0.431 545 L N -0.681 120.451 121.223 -0.151 0.000 2.083 545 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 545 L C 2.119 178.794 176.870 -0.325 0.000 1.083 545 L CA 0.977 55.613 54.840 -0.341 0.000 0.752 545 L CB -0.560 41.283 42.059 -0.360 0.000 0.899 545 L HN 0.262 nan 8.230 nan 0.000 0.433 546 D N 0.251 120.571 120.400 -0.134 0.000 2.178 546 D HA -0.107 4.533 4.640 -0.000 0.000 0.202 546 D C 1.958 178.246 176.300 -0.021 0.000 0.974 546 D CA 1.133 55.110 54.000 -0.039 0.000 0.841 546 D CB 0.049 40.852 40.800 0.005 0.000 0.953 546 D HN 0.510 nan 8.370 nan 0.000 0.478 547 I N -2.149 118.391 120.570 -0.051 0.000 3.793 547 I HA 0.126 4.296 4.170 -0.000 0.000 0.315 547 I C -0.220 175.787 176.117 -0.183 0.000 1.275 547 I CA 0.052 61.319 61.300 -0.054 0.000 1.214 547 I CB -0.141 37.854 38.000 -0.008 0.000 1.018 547 I HN -0.188 nan 8.210 nan 0.000 0.439 548 Q N 0.619 120.178 119.800 -0.401 0.000 2.502 548 Q HA -0.180 4.160 4.340 -0.000 0.000 0.273 548 Q C 0.520 176.107 176.000 -0.687 0.000 1.127 548 Q CA 0.499 55.818 55.803 -0.805 0.000 0.952 548 Q CB -1.723 26.764 28.738 -0.419 0.000 1.333 548 Q HN 0.782 nan 8.270 nan 0.000 0.494 549 A N -0.024 122.527 122.820 -0.449 0.000 3.118 549 A HA 0.297 4.617 4.320 -0.000 0.000 0.256 549 A C 0.470 178.001 177.584 -0.088 0.000 1.667 549 A CA -0.242 51.672 52.037 -0.206 0.000 1.338 549 A CB -0.577 18.350 19.000 -0.121 0.000 1.127 549 A HN 0.472 nan 8.150 nan 0.000 0.634 550 Y N 0.011 120.336 120.300 0.041 0.000 2.293 550 Y HA -0.216 4.334 4.550 -0.000 0.000 0.291 550 Y C 2.598 178.605 175.900 0.177 0.000 1.137 550 Y CA 1.497 59.664 58.100 0.113 0.000 1.202 550 Y CB -0.071 38.441 38.460 0.087 0.000 0.990 550 Y HN 0.472 nan 8.280 nan 0.000 0.537 551 R N -0.017 120.623 120.500 0.234 0.000 2.075 551 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 551 R C 2.577 178.959 176.300 0.137 0.000 1.126 551 R CA 1.052 57.245 56.100 0.154 0.000 0.963 551 R CB -0.592 29.768 30.300 0.100 0.000 0.858 551 R HN 0.318 nan 8.270 nan 0.000 0.435 552 A N 0.595 123.487 122.820 0.120 0.000 1.940 552 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 552 A C 1.877 179.568 177.584 0.179 0.000 1.176 552 A CA 1.314 53.414 52.037 0.105 0.000 0.631 552 A CB -0.827 18.196 19.000 0.040 0.000 0.814 552 A HN 0.618 nan 8.150 nan 0.000 0.446 553 W N 0.657 121.963 121.300 0.010 0.000 2.354 553 W HA -0.173 4.487 4.660 -0.000 0.000 0.315 553 W C 1.760 178.280 176.519 0.001 0.000 1.206 553 W CA 1.934 59.285 57.345 0.010 0.000 1.290 553 W CB -0.475 28.969 29.460 -0.027 0.000 1.152 553 W HN 0.240 nan 8.180 nan 0.000 0.489 554 L N 0.431 121.601 121.223 -0.089 0.000 2.042 554 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 554 L C 2.445 179.281 176.870 -0.056 0.000 1.076 554 L CA 1.967 56.624 54.840 -0.305 0.000 0.749 554 L CB -0.824 41.126 42.059 -0.182 0.000 0.893 554 L HN 0.090 nan 8.230 nan 0.000 0.432 555 E N -1.578 118.647 120.200 0.042 0.000 2.107 555 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 555 E C 1.961 178.602 176.600 0.068 0.000 0.982 555 E CA 0.772 57.217 56.400 0.075 0.000 0.809 555 E CB 0.051 29.804 29.700 0.089 0.000 0.756 555 E HN 0.493 nan 8.360 nan 0.000 0.459 556 H N -1.560 117.493 119.070 -0.029 0.000 2.604 556 H HA 0.128 4.684 4.556 -0.000 0.000 0.273 556 H C 1.212 176.534 175.328 -0.010 0.000 0.971 556 H CA 0.618 56.662 56.048 -0.007 0.000 1.249 556 H CB 0.640 30.417 29.762 0.026 0.000 1.449 556 H HN 0.191 nan 8.280 nan 0.000 0.512 557 C N 0.722 119.980 119.300 -0.070 0.000 3.364 557 C HA 0.345 4.804 4.460 -0.000 0.000 0.340 557 C C 0.450 175.216 174.990 -0.373 0.000 1.336 557 C CA -0.348 58.603 59.018 -0.112 0.000 1.778 557 C CB 0.667 28.375 27.740 -0.053 0.000 2.398 557 C HN 0.036 nan 8.230 nan 0.000 0.667 558 V N 1.727 121.372 119.914 -0.447 0.000 2.417 558 V HA 0.671 4.791 4.120 -0.000 0.000 0.291 558 V C 0.611 176.599 176.094 -0.176 0.000 1.024 558 V CA -0.124 61.902 62.300 -0.456 0.000 0.861 558 V CB 1.142 32.539 31.823 -0.709 0.000 0.985 558 V HN 0.427 nan 8.190 nan 0.000 0.436 559 G N 2.212 110.893 108.800 -0.199 0.000 2.503 559 G HA2 0.359 4.319 3.960 -0.000 0.000 0.257 559 G HA3 0.359 4.319 3.960 -0.000 0.000 0.257 559 G C 1.130 175.940 174.900 -0.149 0.000 1.214 559 G CA 0.330 45.329 45.100 -0.169 0.000 0.839 559 G HN 0.948 nan 8.290 nan 0.000 0.559 560 S N 0.326 115.840 115.700 -0.310 0.000 2.419 560 S HA -0.145 4.325 4.470 -0.000 0.000 0.235 560 S C 1.450 175.956 174.600 -0.157 0.000 1.019 560 S CA 1.690 59.632 58.200 -0.429 0.000 0.982 560 S CB -0.076 62.859 63.200 -0.442 0.000 0.789 560 S HN 0.673 nan 8.310 nan 0.000 0.490 561 E N 1.583 121.722 120.200 -0.102 0.000 2.419 561 E HA 0.284 4.634 4.350 -0.000 0.000 0.190 561 E C 0.390 176.979 176.600 -0.019 0.000 1.040 561 E CA -0.418 55.952 56.400 -0.049 0.000 0.900 561 E CB -0.788 28.878 29.700 -0.056 0.000 1.054 561 E HN 0.388 nan 8.360 nan 0.000 0.462 562 V N 1.426 121.339 119.914 -0.002 0.000 2.788 562 V HA -0.066 4.054 4.120 -0.000 0.000 0.307 562 V C -0.056 176.061 176.094 0.040 0.000 1.069 562 V CA 0.419 62.716 62.300 -0.005 0.000 1.173 562 V CB 0.989 32.798 31.823 -0.023 0.000 0.925 562 V HN 0.437 nan 8.190 nan 0.000 0.492 563 Q N 5.401 125.228 119.800 0.045 0.000 2.341 563 Q HA 0.330 4.670 4.340 -0.000 0.000 0.268 563 Q C -1.797 174.283 176.000 0.133 0.000 1.013 563 Q CA -0.684 55.173 55.803 0.091 0.000 0.798 563 Q CB 1.396 30.179 28.738 0.075 0.000 1.253 563 Q HN 0.848 nan 8.270 nan 0.000 0.457 564 Y N 3.706 124.029 120.300 0.038 0.000 2.402 564 Y HA 0.315 4.865 4.550 -0.000 0.000 0.332 564 Y C -1.168 174.795 175.900 0.106 0.000 0.960 564 Y CA -0.347 57.777 58.100 0.040 0.000 1.228 564 Y CB 1.312 39.770 38.460 -0.003 0.000 1.120 564 Y HN 0.634 nan 8.280 nan 0.000 0.491 565 Q N 5.378 125.124 119.800 -0.088 0.000 2.321 565 Q HA 0.693 5.033 4.340 -0.000 0.000 0.270 565 Q C -2.162 173.798 176.000 -0.068 0.000 1.032 565 Q CA -0.846 54.994 55.803 0.061 0.000 0.784 565 Q CB 1.942 30.801 28.738 0.202 0.000 1.264 565 Q HN 0.575 nan 8.270 nan 0.000 0.448 566 V N 6.092 126.034 119.914 0.045 0.000 2.483 566 V HA 0.464 4.584 4.120 -0.000 0.000 0.297 566 V C -0.136 175.988 176.094 0.050 0.000 1.027 566 V CA -0.661 61.640 62.300 0.002 0.000 0.855 566 V CB 1.368 33.289 31.823 0.165 0.000 0.995 566 V HN 0.780 nan 8.190 nan 0.000 0.424 567 I N 1.406 121.959 120.570 -0.028 0.000 2.707 567 I HA 0.859 5.029 4.170 -0.000 0.000 0.309 567 I C -0.129 176.034 176.117 0.077 0.000 1.001 567 I CA -0.289 61.040 61.300 0.048 0.000 1.129 567 I CB 2.281 40.339 38.000 0.096 0.000 1.308 567 I HN 0.522 nan 8.210 nan 0.000 0.466 568 S N 3.821 119.573 115.700 0.087 0.000 2.640 568 S HA 0.429 4.899 4.470 -0.000 0.000 0.320 568 S C -0.562 174.089 174.600 0.086 0.000 1.097 568 S CA -0.791 57.470 58.200 0.101 0.000 1.092 568 S CB 0.668 63.924 63.200 0.092 0.000 0.988 568 S HN 0.769 nan 8.310 nan 0.000 0.470 569 R N 3.388 123.939 120.500 0.086 0.000 2.297 569 R HA 0.282 4.622 4.340 -0.000 0.000 0.308 569 R C -0.023 176.318 176.300 0.069 0.000 1.029 569 R CA -0.430 55.717 56.100 0.078 0.000 0.929 569 R CB 0.714 31.060 30.300 0.078 0.000 1.046 569 R HN 0.742 nan 8.270 nan 0.000 0.461 570 E N 3.323 123.565 120.200 0.070 0.000 2.392 570 E HA 0.001 4.351 4.350 -0.000 0.000 0.264 570 E C -0.633 175.998 176.600 0.051 0.000 1.024 570 E CA -0.550 55.888 56.400 0.062 0.000 0.903 570 E CB 0.601 30.349 29.700 0.078 0.000 0.963 570 E HN 0.296 nan 8.360 nan 0.000 0.432 571 L N 5.440 126.684 121.223 0.035 0.000 2.361 571 L HA 0.214 4.554 4.340 -0.000 0.000 0.278 571 L C 0.335 177.211 176.870 0.011 0.000 1.113 571 L CA 0.734 55.588 54.840 0.023 0.000 0.849 571 L CB 0.095 42.161 42.059 0.013 0.000 1.155 571 L HN 0.548 nan 8.230 nan 0.000 0.452 572 R N 2.138 122.648 120.500 0.018 0.000 2.888 572 R HA 0.747 5.087 4.340 -0.000 0.000 0.266 572 R C -0.613 175.691 176.300 0.007 0.000 1.020 572 R CA -1.053 55.053 56.100 0.009 0.000 0.963 572 R CB 1.613 31.939 30.300 0.043 0.000 1.197 572 R HN 0.596 nan 8.270 nan 0.000 0.481 573 A N 0.730 123.548 122.820 -0.003 0.000 2.462 573 A HA 0.371 4.691 4.320 -0.000 0.000 0.243 573 A C 1.249 178.840 177.584 0.012 0.000 1.076 573 A CA 0.543 52.580 52.037 -0.000 0.000 0.773 573 A CB 0.345 19.340 19.000 -0.007 0.000 1.010 573 A HN 0.873 nan 8.150 nan 0.000 0.493 574 A N 1.782 124.608 122.820 0.011 0.000 1.978 574 A HA -0.065 4.255 4.320 -0.000 0.000 0.220 574 A C 2.129 179.723 177.584 0.017 0.000 1.170 574 A CA 2.190 54.236 52.037 0.016 0.000 0.636 574 A CB -0.678 18.329 19.000 0.012 0.000 0.810 574 A HN 1.717 nan 8.150 nan 0.000 0.448 575 S N -0.701 115.008 115.700 0.014 0.000 2.605 575 S HA 0.187 4.657 4.470 -0.000 0.000 0.217 575 S C 0.348 174.961 174.600 0.020 0.000 0.958 575 S CA 0.171 58.380 58.200 0.015 0.000 0.919 575 S CB -0.191 63.015 63.200 0.010 0.000 0.780 575 S HN 0.444 nan 8.310 nan 0.000 0.507 576 E N 2.431 122.647 120.200 0.026 0.000 2.384 576 E HA 0.231 4.581 4.350 -0.000 0.000 0.266 576 E C 1.103 177.732 176.600 0.048 0.000 1.012 576 E CA -0.034 56.389 56.400 0.039 0.000 0.901 576 E CB 0.523 30.253 29.700 0.050 0.000 0.967 576 E HN 0.388 nan 8.360 nan 0.000 0.435 577 R N 3.903 124.435 120.500 0.053 0.000 2.637 577 R HA 0.237 4.577 4.340 -0.000 0.000 0.262 577 R C 0.990 177.322 176.300 0.054 0.000 0.959 577 R CA 0.239 56.367 56.100 0.047 0.000 1.061 577 R CB -0.231 30.088 30.300 0.033 0.000 1.610 577 R HN 0.446 nan 8.270 nan 0.000 0.548 578 R N -0.445 120.100 120.500 0.074 0.000 2.142 578 R HA 0.231 4.570 4.340 -0.000 0.000 0.204 578 R C -0.186 176.179 176.300 0.108 0.000 1.059 578 R CA 0.101 56.247 56.100 0.077 0.000 1.055 578 R CB 0.083 30.427 30.300 0.074 0.000 0.976 578 R HN -0.020 nan 8.270 nan 0.000 0.483 579 Y N 2.183 122.488 120.300 0.008 0.000 2.605 579 Y HA -0.033 4.517 4.550 -0.000 0.000 0.336 579 Y C 0.612 176.518 175.900 0.010 0.000 1.111 579 Y CA 0.567 58.673 58.100 0.009 0.000 1.422 579 Y CB 0.551 39.017 38.460 0.009 0.000 1.193 579 Y HN -0.245 nan 8.280 nan 0.000 0.526 580 K N 5.092 125.334 120.400 -0.263 0.000 2.438 580 K HA 0.324 4.644 4.320 -0.000 0.000 0.205 580 K C -0.500 175.960 176.600 -0.233 0.000 1.033 580 K CA -0.027 56.158 56.287 -0.171 0.000 1.089 580 K CB 0.157 32.594 32.500 -0.105 0.000 0.857 580 K HN 0.602 nan 8.250 nan 0.000 0.522 581 L N 1.026 121.975 121.223 -0.457 0.000 2.475 581 L HA 0.170 4.510 4.340 -0.000 0.000 0.253 581 L C 0.041 176.841 176.870 -0.117 0.000 1.198 581 L CA -0.576 54.082 54.840 -0.304 0.000 0.814 581 L CB 0.299 42.112 42.059 -0.410 0.000 1.134 581 L HN 0.201 nan 8.230 nan 0.000 0.478 582 N N 0.952 119.619 118.700 -0.054 0.000 2.142 582 N HA -0.134 4.606 4.740 -0.000 0.000 0.282 582 N C 0.462 175.995 175.510 0.038 0.000 1.342 582 N CA 0.252 53.302 53.050 -0.000 0.000 0.831 582 N CB 0.300 38.794 38.487 0.012 0.000 1.083 582 N HN 0.552 nan 8.380 nan 0.000 0.492 583 E N 1.155 121.382 120.200 0.044 0.000 2.216 583 E HA 0.030 4.380 4.350 -0.000 0.000 0.192 583 E C 0.108 176.752 176.600 0.074 0.000 0.988 583 E CA 0.440 56.882 56.400 0.069 0.000 0.834 583 E CB 0.303 30.039 29.700 0.059 0.000 0.772 583 E HN 0.651 nan 8.360 nan 0.000 0.479 584 A N 0.537 123.397 122.820 0.067 0.000 2.594 584 A HA 0.616 4.936 4.320 -0.000 0.000 0.291 584 A C -1.084 176.539 177.584 0.065 0.000 1.105 584 A CA -0.941 51.140 52.037 0.073 0.000 0.694 584 A CB 1.124 20.178 19.000 0.090 0.000 1.291 584 A HN 0.087 nan 8.150 nan 0.000 0.410 585 M N 0.017 119.655 119.600 0.063 0.000 2.644 585 M HA 0.617 5.097 4.480 -0.000 0.000 0.316 585 M C -0.998 175.338 176.300 0.059 0.000 1.200 585 M CA -0.690 54.641 55.300 0.051 0.000 0.944 585 M CB 0.859 33.481 32.600 0.036 0.000 1.691 585 M HN 0.326 nan 8.290 nan 0.000 0.471 586 N N 1.232 119.963 118.700 0.052 0.000 2.462 586 N HA 0.259 4.999 4.740 -0.000 0.000 0.242 586 N C 0.609 176.133 175.510 0.023 0.000 1.010 586 N CA -0.202 52.886 53.050 0.063 0.000 0.939 586 N CB 1.499 40.032 38.487 0.077 0.000 1.127 586 N HN 0.656 nan 8.380 nan 0.000 0.509 587 V N 2.227 122.153 119.914 0.020 0.000 2.358 587 V HA -0.122 3.997 4.120 -0.000 0.000 0.246 587 V C 0.046 176.024 176.094 -0.193 0.000 1.047 587 V CA 1.536 63.789 62.300 -0.077 0.000 1.035 587 V CB -0.442 31.359 31.823 -0.036 0.000 0.658 587 V HN 0.545 nan 8.190 nan 0.000 0.452 588 Y N -0.741 119.596 120.300 0.061 0.000 2.462 588 Y HA 0.597 5.147 4.550 -0.000 0.000 0.346 588 Y C 0.013 175.985 175.900 0.120 0.000 0.976 588 Y CA -0.893 57.283 58.100 0.126 0.000 1.044 588 Y CB 1.660 40.273 38.460 0.255 0.000 1.230 588 Y HN 0.001 nan 8.280 nan 0.000 0.455 589 N N 2.179 121.051 118.700 0.287 0.000 2.785 589 N HA 0.100 4.840 4.740 -0.000 0.000 0.224 589 N C -1.948 173.681 175.510 0.199 0.000 1.448 589 N CA -0.315 52.864 53.050 0.214 0.000 0.748 589 N CB 0.437 39.009 38.487 0.142 0.000 1.385 589 N HN 0.514 nan 8.380 nan 0.000 0.538 590 E N 0.554 120.910 120.200 0.261 0.000 2.179 590 E HA 0.294 4.644 4.350 -0.000 0.000 0.275 590 E C 0.112 176.798 176.600 0.142 0.000 0.945 590 E CA -0.612 55.908 56.400 0.201 0.000 0.792 590 E CB 1.299 31.141 29.700 0.237 0.000 1.125 590 E HN 0.656 nan 8.360 nan 0.000 0.397 591 N N 0.739 119.496 118.700 0.095 0.000 2.418 591 N HA 0.079 4.819 4.740 -0.000 0.000 0.283 591 N C 0.591 176.138 175.510 0.062 0.000 1.267 591 N CA -0.609 52.492 53.050 0.086 0.000 0.975 591 N CB 0.330 38.865 38.487 0.081 0.000 1.167 591 N HN 0.387 nan 8.380 nan 0.000 0.581 592 F N -0.511 119.410 119.950 -0.048 0.000 2.095 592 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 592 F C 2.358 178.125 175.800 -0.054 0.000 1.104 592 F CA 1.647 59.595 58.000 -0.087 0.000 1.232 592 F CB -0.068 38.869 39.000 -0.104 0.000 0.987 592 F HN 0.399 nan 8.300 nan 0.000 0.475 593 Q N 0.614 120.498 119.800 0.140 0.000 2.124 593 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 593 Q C 2.144 178.135 176.000 -0.014 0.000 0.977 593 Q CA 1.842 57.687 55.803 0.071 0.000 0.850 593 Q CB -0.456 28.332 28.738 0.084 0.000 0.901 593 Q HN 0.581 nan 8.270 nan 0.000 0.429 594 Q N -0.635 119.162 119.800 -0.005 0.000 2.119 594 Q HA -0.044 4.295 4.340 -0.000 0.000 0.201 594 Q C 2.216 178.206 176.000 -0.017 0.000 0.972 594 Q CA 0.984 56.789 55.803 0.004 0.000 0.847 594 Q CB -0.018 28.745 28.738 0.042 0.000 0.903 594 Q HN 0.323 nan 8.270 nan 0.000 0.433 595 L N 0.620 121.787 121.223 -0.094 0.000 2.046 595 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 595 L C 2.499 179.281 176.870 -0.148 0.000 1.077 595 L CA 1.247 56.004 54.840 -0.137 0.000 0.747 595 L CB -0.391 41.442 42.059 -0.378 0.000 0.896 595 L HN 0.173 nan 8.230 nan 0.000 0.432 596 K N 0.046 120.286 120.400 -0.267 0.000 2.063 596 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 596 K C 2.012 178.582 176.600 -0.050 0.000 1.048 596 K CA 1.337 57.517 56.287 -0.177 0.000 0.928 596 K CB -0.013 32.396 32.500 -0.152 0.000 0.713 596 K HN 0.052 nan 8.250 nan 0.000 0.442 597 V N 1.246 121.141 119.914 -0.031 0.000 2.332 597 V HA -0.257 3.862 4.120 -0.000 0.000 0.248 597 V C 2.339 178.440 176.094 0.012 0.000 1.055 597 V CA 1.918 64.214 62.300 -0.006 0.000 1.038 597 V CB -0.460 31.355 31.823 -0.013 0.000 0.651 597 V HN 0.355 nan 8.190 nan 0.000 0.450 598 R N -0.730 119.782 120.500 0.020 0.000 2.115 598 R HA -0.097 4.243 4.340 -0.000 0.000 0.230 598 R C 2.189 178.500 176.300 0.019 0.000 1.111 598 R CA 1.218 57.336 56.100 0.030 0.000 0.976 598 R CB -0.405 29.944 30.300 0.082 0.000 0.870 598 R HN 0.404 nan 8.270 nan 0.000 0.445 599 V N 1.259 121.193 119.914 0.034 0.000 2.358 599 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 599 V C 2.138 178.241 176.094 0.014 0.000 1.047 599 V CA 1.612 63.916 62.300 0.008 0.000 1.035 599 V CB -0.324 31.544 31.823 0.075 0.000 0.658 599 V HN 0.270 nan 8.190 nan 0.000 0.452 600 E N -0.455 119.761 120.200 0.026 0.000 2.110 600 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 600 E C 2.134 178.745 176.600 0.018 0.000 0.988 600 E CA 1.301 57.714 56.400 0.023 0.000 0.804 600 E CB -0.460 29.253 29.700 0.022 0.000 0.745 600 E HN 0.745 nan 8.360 nan 0.000 0.458 601 H N 0.785 119.811 119.070 -0.073 0.000 2.353 601 H HA -0.081 4.475 4.556 -0.000 0.000 0.300 601 H C 1.829 177.093 175.328 -0.108 0.000 1.090 601 H CA 1.211 57.201 56.048 -0.096 0.000 1.327 601 H CB 0.515 30.216 29.762 -0.100 0.000 1.383 601 H HN 0.044 nan 8.280 nan 0.000 0.508 602 Q N 0.459 120.155 119.800 -0.173 0.000 2.124 602 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 602 Q C 2.458 178.394 176.000 -0.106 0.000 0.977 602 Q CA 0.642 56.327 55.803 -0.197 0.000 0.850 602 Q CB 0.011 28.622 28.738 -0.213 0.000 0.901 602 Q HN 0.510 nan 8.270 nan 0.000 0.429 603 L N 0.640 121.832 121.223 -0.052 0.000 2.558 603 L HA 0.077 4.417 4.340 -0.000 0.000 0.225 603 L C 0.740 177.566 176.870 -0.074 0.000 1.128 603 L CA 0.243 55.071 54.840 -0.019 0.000 0.868 603 L CB -0.323 41.753 42.059 0.027 0.000 1.006 603 L HN 0.127 nan 8.230 nan 0.000 0.454 604 D N 2.231 122.549 120.400 -0.136 0.000 2.425 604 D HA 0.037 4.677 4.640 -0.000 0.000 0.247 604 D C -1.420 174.751 176.300 -0.214 0.000 1.147 604 D CA -1.400 52.503 54.000 -0.161 0.000 0.879 604 D CB 1.859 42.545 40.800 -0.191 0.000 1.179 604 D HN 0.015 nan 8.370 nan 0.000 0.456 605 P HA -0.049 nan 4.420 nan 0.000 0.242 605 P C 0.395 177.466 177.300 -0.381 0.000 1.197 605 P CA 0.637 63.621 63.100 -0.193 0.000 0.765 605 P CB 0.383 32.022 31.700 -0.102 0.000 0.936 606 Q N -0.447 119.006 119.800 -0.579 0.000 2.246 606 Q HA 0.081 4.421 4.340 -0.000 0.000 0.202 606 Q C 0.452 175.565 176.000 -1.479 0.000 0.883 606 Q CA -0.271 54.753 55.803 -1.298 0.000 0.952 606 Q CB -0.116 28.105 28.738 -0.862 0.000 1.078 606 Q HN 0.080 nan 8.270 nan 0.000 0.493 607 N N 0.243 118.461 118.700 -0.804 0.000 2.508 607 N HA -0.032 4.708 4.740 -0.000 0.000 0.253 607 N C -0.175 175.086 175.510 -0.414 0.000 1.145 607 N CA -0.001 52.687 53.050 -0.604 0.000 0.973 607 N CB 0.104 38.303 38.487 -0.479 0.000 1.305 607 N HN 0.266 nan 8.380 nan 0.000 0.506 608 W N 2.027 123.299 121.300 -0.046 0.000 2.425 608 W HA 0.083 4.742 4.660 -0.000 0.000 0.277 608 W C 2.148 178.648 176.519 -0.032 0.000 1.231 608 W CA 0.163 57.490 57.345 -0.030 0.000 1.248 608 W CB 0.002 29.451 29.460 -0.018 0.000 1.117 608 W HN 0.546 nan 8.180 nan 0.000 0.568 609 G N 0.247 109.121 108.800 0.123 0.000 2.598 609 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.215 609 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.215 609 G C 1.187 176.103 174.900 0.025 0.000 1.131 609 G CA 0.450 45.590 45.100 0.067 0.000 0.785 609 G HN 0.095 nan 8.290 nan 0.000 0.539 610 N N 0.159 118.860 118.700 0.000 0.000 2.314 610 N HA 0.101 4.841 4.740 -0.000 0.000 0.200 610 N C -0.134 175.390 175.510 0.024 0.000 1.135 610 N CA 0.130 53.182 53.050 0.003 0.000 0.835 610 N CB 0.653 39.126 38.487 -0.025 0.000 0.989 610 N HN 0.144 nan 8.380 nan 0.000 0.478 611 S N 1.336 117.065 115.700 0.049 0.000 2.707 611 S HA 0.451 4.921 4.470 -0.000 0.000 0.303 611 S C -2.652 171.978 174.600 0.050 0.000 1.132 611 S CA -1.291 56.943 58.200 0.056 0.000 1.046 611 S CB 1.117 64.371 63.200 0.091 0.000 1.004 611 S HN -0.039 nan 8.310 nan 0.000 0.483 612 P HA 0.192 nan 4.420 nan 0.000 0.272 612 P C -0.679 176.631 177.300 0.016 0.000 1.230 612 P CA -0.552 62.561 63.100 0.021 0.000 0.788 612 P CB 0.436 32.142 31.700 0.011 0.000 0.949 613 K N 1.296 121.708 120.400 0.019 0.000 2.489 613 K HA 0.041 4.360 4.320 -0.000 0.000 0.278 613 K C -0.061 176.545 176.600 0.009 0.000 1.000 613 K CA -0.380 55.922 56.287 0.025 0.000 1.012 613 K CB -0.020 32.499 32.500 0.030 0.000 0.903 613 K HN 0.205 nan 8.250 nan 0.000 0.485 614 L N 3.782 125.015 121.223 0.016 0.000 2.476 614 L HA 0.181 4.520 4.340 -0.000 0.000 0.264 614 L C 0.457 177.289 176.870 -0.063 0.000 1.224 614 L CA 0.617 55.416 54.840 -0.068 0.000 0.821 614 L CB 0.568 42.578 42.059 -0.082 0.000 1.101 614 L HN 0.607 nan 8.230 nan 0.000 0.488 615 R N 1.899 122.280 120.500 -0.198 0.000 2.513 615 R HA 0.478 4.818 4.340 -0.000 0.000 0.301 615 R C -1.465 174.693 176.300 -0.237 0.000 0.968 615 R CA -0.453 55.591 56.100 -0.093 0.000 0.872 615 R CB 1.229 31.517 30.300 -0.020 0.000 1.177 615 R HN 0.296 nan 8.270 nan 0.000 0.444 616 F N 0.222 120.201 119.950 0.050 0.000 2.508 616 F HA 0.505 5.032 4.527 -0.000 0.000 0.325 616 F C 0.317 176.142 175.800 0.041 0.000 1.090 616 F CA -0.458 57.578 58.000 0.061 0.000 0.945 616 F CB 2.536 41.546 39.000 0.015 0.000 1.156 616 F HN 0.184 nan 8.300 nan 0.000 0.463 617 T N 2.838 117.537 114.554 0.240 0.000 3.011 617 T HA 0.469 4.819 4.350 -0.000 0.000 0.303 617 T C -0.586 174.056 174.700 -0.096 0.000 0.997 617 T CA -0.850 61.245 62.100 -0.008 0.000 1.007 617 T CB 1.276 70.132 68.868 -0.020 0.000 1.017 617 T HN 0.433 nan 8.240 nan 0.000 0.443 618 R N 1.795 122.120 120.500 -0.293 0.000 2.514 618 R HA 0.670 5.010 4.340 -0.000 0.000 0.301 618 R C -1.226 174.791 176.300 -0.471 0.000 0.962 618 R CA -0.709 55.278 56.100 -0.189 0.000 0.882 618 R CB 1.392 31.669 30.300 -0.038 0.000 1.143 618 R HN 0.489 nan 8.270 nan 0.000 0.452 619 F N 3.643 123.627 119.950 0.057 0.000 2.460 619 F HA 0.431 4.958 4.527 -0.000 0.000 0.341 619 F C -0.152 175.680 175.800 0.053 0.000 1.130 619 F CA -0.977 57.048 58.000 0.041 0.000 0.962 619 F CB 1.247 40.265 39.000 0.031 0.000 1.171 619 F HN 0.093 nan 8.300 nan 0.000 0.436 620 I N 3.100 123.768 120.570 0.162 0.000 2.354 620 I HA 0.484 4.653 4.170 -0.000 0.000 0.292 620 I C 0.225 176.408 176.117 0.110 0.000 0.989 620 I CA -0.363 61.012 61.300 0.126 0.000 1.188 620 I CB 1.346 39.400 38.000 0.091 0.000 1.342 620 I HN 0.679 nan 8.210 nan 0.000 0.457 621 T N 1.468 116.082 114.554 0.100 0.000 2.804 621 T HA 0.478 4.828 4.350 -0.000 0.000 0.290 621 T C -0.018 174.711 174.700 0.049 0.000 1.099 621 T CA -0.703 61.441 62.100 0.073 0.000 1.011 621 T CB 1.435 70.351 68.868 0.080 0.000 1.291 621 T HN 0.449 nan 8.240 nan 0.000 0.523 622 N N -0.739 117.978 118.700 0.029 0.000 2.740 622 N HA -0.113 4.626 4.740 -0.000 0.000 0.248 622 N C -0.329 175.167 175.510 -0.024 0.000 1.062 622 N CA 0.700 53.753 53.050 0.005 0.000 0.704 622 N CB -1.812 36.684 38.487 0.015 0.000 0.968 622 N HN 0.672 nan 8.380 nan 0.000 0.547 623 V N 0.402 120.305 119.914 -0.019 0.000 2.572 623 V HA 0.076 4.196 4.120 -0.000 0.000 0.291 623 V C 0.749 176.791 176.094 -0.088 0.000 1.039 623 V CA 0.428 62.703 62.300 -0.041 0.000 1.055 623 V CB 1.135 32.943 31.823 -0.025 0.000 0.969 623 V HN 0.223 nan 8.190 nan 0.000 0.482 624 Q N 2.771 122.466 119.800 -0.174 0.000 2.397 624 Q HA 0.819 5.158 4.340 -0.000 0.000 0.275 624 Q C -0.818 175.114 176.000 -0.113 0.000 1.090 624 Q CA -0.721 54.918 55.803 -0.273 0.000 0.809 624 Q CB 2.704 30.969 28.738 -0.788 0.000 1.362 624 Q HN 0.858 nan 8.270 nan 0.000 0.431 625 A N 0.963 123.853 122.820 0.116 0.000 2.455 625 A HA 0.931 5.251 4.320 -0.000 0.000 0.300 625 A C -1.637 176.171 177.584 0.374 0.000 1.040 625 A CA -0.391 51.812 52.037 0.277 0.000 0.697 625 A CB 1.762 20.808 19.000 0.077 0.000 1.265 625 A HN 0.696 nan 8.150 nan 0.000 0.407 626 A N 1.675 124.722 122.820 0.379 0.000 2.517 626 A HA 0.703 5.023 4.320 -0.000 0.000 0.297 626 A C -0.759 176.922 177.584 0.162 0.000 1.050 626 A CA -0.527 51.621 52.037 0.184 0.000 0.694 626 A CB 1.040 20.064 19.000 0.040 0.000 1.277 626 A HN 1.011 nan 8.150 nan 0.000 0.400 627 M N 1.447 121.107 119.600 0.101 0.000 2.243 627 M HA 0.239 4.719 4.480 -0.000 0.000 0.341 627 M C 0.155 176.541 176.300 0.142 0.000 1.130 627 M CA -0.080 55.281 55.300 0.102 0.000 1.162 627 M CB 0.147 32.778 32.600 0.052 0.000 1.497 627 M HN 0.781 nan 8.290 nan 0.000 0.456 628 D N 1.373 121.885 120.400 0.187 0.000 2.414 628 D HA 0.102 4.741 4.640 -0.000 0.000 0.242 628 D C 0.808 177.157 176.300 0.082 0.000 1.129 628 D CA -0.032 54.093 54.000 0.208 0.000 0.885 628 D CB 0.945 41.857 40.800 0.188 0.000 1.198 628 D HN 0.424 nan 8.370 nan 0.000 0.437 629 V N 3.090 123.030 119.914 0.043 0.000 2.427 629 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 629 V C 1.603 177.707 176.094 0.017 0.000 1.051 629 V CA 1.361 63.669 62.300 0.014 0.000 1.048 629 V CB -0.641 31.176 31.823 -0.011 0.000 0.666 629 V HN 0.550 nan 8.190 nan 0.000 0.456 630 N N -0.431 118.285 118.700 0.026 0.000 2.387 630 N HA 0.014 4.754 4.740 -0.000 0.000 0.176 630 N C 0.658 176.180 175.510 0.020 0.000 1.022 630 N CA 0.759 53.820 53.050 0.019 0.000 0.883 630 N CB 0.014 38.512 38.487 0.018 0.000 1.019 630 N HN 0.442 nan 8.380 nan 0.000 0.435 631 D N 0.586 121.003 120.400 0.028 0.000 2.460 631 D HA 0.205 4.845 4.640 -0.000 0.000 0.232 631 D C 0.197 176.507 176.300 0.016 0.000 1.079 631 D CA -0.232 53.778 54.000 0.016 0.000 0.864 631 D CB 0.777 41.584 40.800 0.011 0.000 1.048 631 D HN -0.136 nan 8.370 nan 0.000 0.523 632 K N 1.412 121.819 120.400 0.012 0.000 2.520 632 K HA -0.075 4.245 4.320 -0.000 0.000 0.197 632 K C 0.869 177.474 176.600 0.009 0.000 1.043 632 K CA 0.936 57.231 56.287 0.012 0.000 0.944 632 K CB 0.397 32.902 32.500 0.008 0.000 0.770 632 K HN 0.481 nan 8.250 nan 0.000 0.480 633 E N -0.038 120.164 120.200 0.004 0.000 2.498 633 E HA 0.026 4.376 4.350 -0.000 0.000 0.203 633 E C -0.710 175.889 176.600 -0.002 0.000 1.013 633 E CA -0.180 56.221 56.400 0.001 0.000 0.927 633 E CB 0.500 30.198 29.700 -0.004 0.000 1.012 633 E HN -0.002 nan 8.360 nan 0.000 0.482 634 L N 2.042 123.258 121.223 -0.012 0.000 2.265 634 L HA 0.321 4.661 4.340 -0.000 0.000 0.289 634 L C -1.049 175.782 176.870 -0.065 0.000 1.033 634 L CA -0.813 53.996 54.840 -0.053 0.000 0.814 634 L CB 1.078 43.083 42.059 -0.090 0.000 1.203 634 L HN -0.060 nan 8.230 nan 0.000 0.423 635 L N 5.479 126.686 121.223 -0.028 0.000 2.272 635 L HA 0.434 4.774 4.340 -0.000 0.000 0.289 635 L C -0.541 176.329 176.870 -0.000 0.000 1.032 635 L CA 0.008 54.861 54.840 0.022 0.000 0.810 635 L CB 0.594 42.696 42.059 0.071 0.000 1.205 635 L HN 0.512 nan 8.230 nan 0.000 0.422 636 H N 6.667 125.836 119.070 0.164 0.000 2.620 636 H HA 0.428 4.984 4.556 -0.000 0.000 0.313 636 H C -0.615 174.916 175.328 0.337 0.000 1.075 636 H CA -0.038 56.149 56.048 0.232 0.000 1.397 636 H CB 1.252 31.085 29.762 0.118 0.000 1.446 636 H HN 0.541 nan 8.280 nan 0.000 0.493 637 I N 3.158 123.999 120.570 0.453 0.000 2.498 637 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 637 I C 0.133 176.445 176.117 0.326 0.000 1.032 637 I CA -0.601 60.894 61.300 0.326 0.000 1.073 637 I CB 2.438 40.524 38.000 0.143 0.000 1.251 637 I HN 0.299 nan 8.210 nan 0.000 0.426 638 R N 4.243 124.830 120.500 0.145 0.000 2.514 638 R HA 0.761 5.101 4.340 -0.000 0.000 0.301 638 R C -0.991 175.319 176.300 0.016 0.000 0.962 638 R CA -0.241 55.903 56.100 0.073 0.000 0.882 638 R CB 1.838 32.077 30.300 -0.101 0.000 1.143 638 R HN 0.858 nan 8.270 nan 0.000 0.452 639 S N 2.322 118.068 115.700 0.076 0.000 2.596 639 S HA 0.510 4.980 4.470 -0.000 0.000 0.270 639 S C -1.491 173.163 174.600 0.091 0.000 1.155 639 S CA -1.193 57.047 58.200 0.066 0.000 0.827 639 S CB 1.700 64.952 63.200 0.087 0.000 1.130 639 S HN 0.597 nan 8.310 nan 0.000 0.467 640 N N -0.032 118.721 118.700 0.089 0.000 2.370 640 N HA 0.713 5.453 4.740 -0.000 0.000 0.303 640 N C -1.520 174.069 175.510 0.132 0.000 1.103 640 N CA -0.579 52.535 53.050 0.108 0.000 0.848 640 N CB 1.893 40.438 38.487 0.097 0.000 1.235 640 N HN 0.650 nan 8.380 nan 0.000 0.496 641 V N 2.321 122.326 119.914 0.152 0.000 2.656 641 V HA 0.573 4.693 4.120 -0.000 0.000 0.307 641 V C -0.974 175.226 176.094 0.177 0.000 1.051 641 V CA -0.717 61.686 62.300 0.172 0.000 0.893 641 V CB 1.406 33.329 31.823 0.168 0.000 0.999 641 V HN 0.539 nan 8.190 nan 0.000 0.426 642 I N 7.030 127.718 120.570 0.195 0.000 2.354 642 I HA 0.483 4.653 4.170 -0.000 0.000 0.292 642 I C -0.644 175.637 176.117 0.274 0.000 0.989 642 I CA -0.505 60.855 61.300 0.100 0.000 1.188 642 I CB 1.726 39.730 38.000 0.007 0.000 1.342 642 I HN 0.470 nan 8.210 nan 0.000 0.457 643 L N 6.767 128.128 121.223 0.231 0.000 2.349 643 L HA 0.463 4.803 4.340 -0.000 0.000 0.278 643 L C -0.857 176.259 176.870 0.409 0.000 0.996 643 L CA -0.493 54.552 54.840 0.341 0.000 0.825 643 L CB 1.325 43.559 42.059 0.291 0.000 1.243 643 L HN 0.609 nan 8.230 nan 0.000 0.412 644 H N 6.073 125.322 119.070 0.297 0.000 2.504 644 H HA 0.390 4.946 4.556 -0.000 0.000 0.322 644 H C -1.402 174.006 175.328 0.133 0.000 1.055 644 H CA -0.688 55.489 56.048 0.215 0.000 1.231 644 H CB 1.395 31.301 29.762 0.239 0.000 1.417 644 H HN 0.661 nan 8.280 nan 0.000 0.472 645 R N 3.917 124.282 120.500 -0.225 0.000 2.439 645 R HA 0.602 4.942 4.340 -0.000 0.000 0.310 645 R C -1.757 174.265 176.300 -0.464 0.000 0.955 645 R CA -0.723 55.152 56.100 -0.375 0.000 0.853 645 R CB 1.008 31.179 30.300 -0.216 0.000 1.171 645 R HN 0.637 nan 8.270 nan 0.000 0.449 646 A N 5.442 128.029 122.820 -0.390 0.000 2.343 646 A HA 0.653 4.973 4.320 -0.000 0.000 0.308 646 A C -0.962 176.511 177.584 -0.186 0.000 1.092 646 A CA -0.884 51.006 52.037 -0.245 0.000 0.751 646 A CB 0.961 19.912 19.000 -0.082 0.000 1.203 646 A HN 0.944 nan 8.150 nan 0.000 0.452 647 R N 1.768 122.179 120.500 -0.148 0.000 2.739 647 R HA 0.709 5.049 4.340 -0.000 0.000 0.271 647 R C -0.569 175.682 176.300 -0.082 0.000 1.010 647 R CA -0.972 55.060 56.100 -0.114 0.000 0.897 647 R CB 0.833 31.055 30.300 -0.131 0.000 1.236 647 R HN 0.559 nan 8.270 nan 0.000 0.466 648 R N 0.296 120.763 120.500 -0.056 0.000 3.525 648 R HA -0.247 4.093 4.340 -0.000 0.000 0.276 648 R C 0.741 177.021 176.300 -0.033 0.000 1.116 648 R CA 1.196 57.271 56.100 -0.042 0.000 0.745 648 R CB -2.098 28.170 30.300 -0.053 0.000 1.185 648 R HN 1.319 nan 8.270 nan 0.000 0.454 649 G N 0.703 109.487 108.800 -0.026 0.000 3.329 649 G HA2 -0.464 3.496 3.960 -0.000 0.000 0.220 649 G HA3 -0.464 3.496 3.960 -0.000 0.000 0.220 649 G C 0.355 175.248 174.900 -0.012 0.000 1.358 649 G CA 0.682 45.774 45.100 -0.014 0.000 0.856 649 G HN 0.614 nan 8.290 nan 0.000 0.551 650 N N 0.518 119.207 118.700 -0.018 0.000 2.240 650 N HA 0.237 4.977 4.740 -0.000 0.000 0.240 650 N C 0.118 175.617 175.510 -0.018 0.000 1.277 650 N CA 0.568 53.612 53.050 -0.010 0.000 0.873 650 N CB 0.237 38.723 38.487 -0.001 0.000 1.222 650 N HN 0.703 nan 8.380 nan 0.000 0.507 651 Q N 0.929 120.700 119.800 -0.048 0.000 2.274 651 Q HA 0.536 4.876 4.340 -0.000 0.000 0.256 651 Q C -1.402 174.544 176.000 -0.089 0.000 0.927 651 Q CA -0.505 55.256 55.803 -0.071 0.000 0.939 651 Q CB 1.197 29.843 28.738 -0.153 0.000 1.201 651 Q HN 0.056 nan 8.270 nan 0.000 0.426 652 V N 4.527 124.401 119.914 -0.068 0.000 2.569 652 V HA 0.378 4.498 4.120 -0.000 0.000 0.301 652 V C -1.120 174.902 176.094 -0.121 0.000 1.044 652 V CA -0.864 61.351 62.300 -0.141 0.000 0.874 652 V CB 2.097 33.874 31.823 -0.075 0.000 1.002 652 V HN 0.812 nan 8.190 nan 0.000 0.424 653 D N 3.261 123.546 120.400 -0.190 0.000 2.649 653 D HA 0.609 5.249 4.640 -0.000 0.000 0.249 653 D C -0.980 175.164 176.300 -0.260 0.000 1.112 653 D CA -0.220 53.657 54.000 -0.205 0.000 0.850 653 D CB 2.930 43.647 40.800 -0.138 0.000 1.399 653 D HN 0.274 nan 8.370 nan 0.000 0.503 654 V N 2.616 122.343 119.914 -0.311 0.000 2.444 654 V HA 0.458 4.578 4.120 -0.000 0.000 0.294 654 V C -0.637 175.255 176.094 -0.337 0.000 1.022 654 V CA -0.757 61.426 62.300 -0.196 0.000 0.850 654 V CB 0.982 32.761 31.823 -0.074 0.000 0.992 654 V HN 0.329 nan 8.190 nan 0.000 0.426 655 F N 3.821 123.736 119.950 -0.057 0.000 2.450 655 F HA 0.741 5.267 4.527 -0.000 0.000 0.332 655 F C -0.510 175.229 175.800 -0.102 0.000 1.093 655 F CA -0.777 57.298 58.000 0.125 0.000 1.003 655 F CB 1.604 40.737 39.000 0.222 0.000 1.151 655 F HN 0.344 nan 8.300 nan 0.000 0.474 656 Y N 1.225 121.740 120.300 0.358 0.000 2.373 656 Y HA 0.741 5.291 4.550 -0.000 0.000 0.336 656 Y C -0.203 175.710 175.900 0.022 0.000 0.979 656 Y CA -1.111 57.078 58.100 0.148 0.000 1.080 656 Y CB 1.961 40.443 38.460 0.036 0.000 1.190 656 Y HN 0.789 nan 8.280 nan 0.000 0.446 657 A N 1.494 124.428 122.820 0.189 0.000 2.608 657 A HA 0.905 5.224 4.320 -0.000 0.000 0.292 657 A C -1.694 175.947 177.584 0.095 0.000 1.066 657 A CA -0.520 51.565 52.037 0.080 0.000 0.676 657 A CB 0.816 19.908 19.000 0.155 0.000 1.277 657 A HN 0.951 nan 8.150 nan 0.000 0.413 658 A N 0.933 123.789 122.820 0.061 0.000 2.305 658 A HA 0.791 5.111 4.320 -0.000 0.000 0.322 658 A C -0.058 177.579 177.584 0.088 0.000 1.187 658 A CA -0.557 51.529 52.037 0.083 0.000 0.825 658 A CB 0.582 19.631 19.000 0.083 0.000 1.164 658 A HN 0.739 nan 8.150 nan 0.000 0.498 659 R N 1.864 122.435 120.500 0.118 0.000 2.437 659 R HA 0.420 4.759 4.340 -0.000 0.000 0.310 659 R C -1.204 175.218 176.300 0.203 0.000 0.955 659 R CA -0.408 55.772 56.100 0.134 0.000 0.851 659 R CB 2.132 32.518 30.300 0.144 0.000 1.161 659 R HN 0.766 nan 8.270 nan 0.000 0.446 660 E N 2.649 123.004 120.200 0.259 0.000 2.073 660 E HA 0.180 4.530 4.350 -0.000 0.000 0.269 660 E C -0.995 175.799 176.600 0.323 0.000 0.917 660 E CA -0.537 56.069 56.400 0.342 0.000 0.757 660 E CB 1.287 31.254 29.700 0.445 0.000 1.111 660 E HN 0.342 nan 8.360 nan 0.000 0.410 661 D N 2.288 122.892 120.400 0.341 0.000 2.299 661 D HA 0.368 5.008 4.640 -0.000 0.000 0.243 661 D C -0.420 176.063 176.300 0.306 0.000 0.982 661 D CA -0.577 53.608 54.000 0.308 0.000 0.924 661 D CB 1.569 42.668 40.800 0.499 0.000 1.238 661 D HN 0.109 nan 8.370 nan 0.000 0.484 662 K N 0.689 121.172 120.400 0.139 0.000 2.426 662 K HA 0.479 4.799 4.320 -0.000 0.000 0.254 662 K C -1.155 175.446 176.600 0.002 0.000 0.936 662 K CA -0.761 55.556 56.287 0.049 0.000 0.801 662 K CB 1.944 34.403 32.500 -0.068 0.000 1.139 662 K HN 0.288 nan 8.250 nan 0.000 0.424 663 W N 2.109 123.375 121.300 -0.058 0.000 2.702 663 W HA 0.479 5.139 4.660 -0.000 0.000 0.331 663 W C -0.314 176.168 176.519 -0.063 0.000 1.049 663 W CA -0.547 56.773 57.345 -0.041 0.000 1.230 663 W CB 1.775 31.225 29.460 -0.016 0.000 1.408 663 W HN 0.321 nan 8.180 nan 0.000 0.492 664 K N 2.239 122.722 120.400 0.138 0.000 2.464 664 K HA 0.520 4.840 4.320 -0.000 0.000 0.253 664 K C -0.359 176.268 176.600 0.045 0.000 0.933 664 K CA -0.944 55.378 56.287 0.058 0.000 0.801 664 K CB 1.541 34.038 32.500 -0.005 0.000 1.271 664 K HN 0.485 nan 8.250 nan 0.000 0.430 665 R N 1.504 122.020 120.500 0.026 0.000 2.449 665 R HA 0.159 4.498 4.340 -0.000 0.000 0.296 665 R C 0.325 176.611 176.300 -0.023 0.000 1.047 665 R CA 0.250 56.352 56.100 0.004 0.000 1.018 665 R CB 0.991 31.290 30.300 -0.002 0.000 0.962 665 R HN 0.819 nan 8.270 nan 0.000 0.428 666 G N 1.805 110.581 108.800 -0.039 0.000 3.356 666 G HA2 0.076 4.035 3.960 -0.000 0.000 0.178 666 G HA3 0.076 4.035 3.960 -0.000 0.000 0.178 666 G C -0.842 174.022 174.900 -0.060 0.000 1.175 666 G CA -0.438 44.626 45.100 -0.061 0.000 0.840 666 G HN 0.525 nan 8.290 nan 0.000 0.658 667 E N 0.054 120.210 120.200 -0.074 0.000 2.376 667 E HA 0.396 4.746 4.350 -0.000 0.000 0.266 667 E C 1.079 177.650 176.600 -0.049 0.000 1.009 667 E CA 1.259 57.622 56.400 -0.062 0.000 0.902 667 E CB 0.394 30.051 29.700 -0.072 0.000 0.972 667 E HN 1.088 nan 8.360 nan 0.000 0.439 668 G N 3.044 111.824 108.800 -0.035 0.000 2.155 668 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.257 668 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.257 668 G C 0.886 175.773 174.900 -0.022 0.000 0.983 668 G CA 0.315 45.402 45.100 -0.023 0.000 0.676 668 G HN 1.431 nan 8.290 nan 0.000 0.528 669 G N -2.405 106.378 108.800 -0.027 0.000 2.155 669 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.257 669 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.257 669 G C 0.462 175.347 174.900 -0.026 0.000 0.983 669 G CA 0.678 45.765 45.100 -0.022 0.000 0.676 669 G HN 1.672 nan 8.290 nan 0.000 0.528 670 V N 1.642 121.528 119.914 -0.047 0.000 2.530 670 V HA 0.298 4.418 4.120 -0.000 0.000 0.282 670 V C 1.301 177.370 176.094 -0.042 0.000 1.048 670 V CA -0.476 61.779 62.300 -0.075 0.000 0.997 670 V CB 1.106 32.829 31.823 -0.166 0.000 0.987 670 V HN 0.376 nan 8.190 nan 0.000 0.477 671 R N 4.616 125.120 120.500 0.006 0.000 2.401 671 R HA 0.374 4.714 4.340 -0.000 0.000 0.299 671 R C -0.375 176.071 176.300 0.243 0.000 1.064 671 R CA -0.083 56.086 56.100 0.115 0.000 1.000 671 R CB 0.567 30.937 30.300 0.117 0.000 0.973 671 R HN 0.632 nan 8.270 nan 0.000 0.438 672 K N 2.133 122.655 120.400 0.204 0.000 2.435 672 K HA 0.279 4.599 4.320 -0.000 0.000 0.251 672 K C -0.879 175.535 176.600 -0.310 0.000 0.954 672 K CA -1.199 55.094 56.287 0.011 0.000 0.820 672 K CB 2.039 34.463 32.500 -0.127 0.000 1.292 672 K HN 0.177 nan 8.250 nan 0.000 0.436 673 L N 3.083 123.755 121.223 -0.919 0.000 2.418 673 L HA 0.022 4.362 4.340 -0.000 0.000 0.274 673 L C 0.585 177.134 176.870 -0.536 0.000 1.135 673 L CA 0.400 54.520 54.840 -1.201 0.000 0.870 673 L CB 0.940 42.263 42.059 -1.227 0.000 1.154 673 L HN 0.617 nan 8.230 nan 0.000 0.462 674 V N 1.457 121.141 119.914 -0.383 0.000 3.621 674 V HA 0.353 4.472 4.120 -0.000 0.000 0.263 674 V C 0.356 176.376 176.094 -0.123 0.000 1.272 674 V CA 0.175 62.360 62.300 -0.192 0.000 1.080 674 V CB -0.370 31.378 31.823 -0.124 0.000 0.816 674 V HN 0.866 nan 8.190 nan 0.000 0.451 675 Q N 0.782 120.500 119.800 -0.137 0.000 2.327 675 Q HA 0.515 4.855 4.340 -0.000 0.000 0.265 675 Q C -1.300 174.687 176.000 -0.023 0.000 0.993 675 Q CA -0.548 55.234 55.803 -0.035 0.000 0.885 675 Q CB 2.655 31.403 28.738 0.016 0.000 1.379 675 Q HN 0.571 nan 8.270 nan 0.000 0.408 676 R N 3.492 123.992 120.500 -0.001 0.000 2.561 676 R HA 0.600 4.939 4.340 -0.000 0.000 0.297 676 R C -2.056 174.268 176.300 0.040 0.000 0.969 676 R CA -0.370 55.724 56.100 -0.010 0.000 0.879 676 R CB 1.242 31.452 30.300 -0.151 0.000 1.178 676 R HN 0.524 nan 8.270 nan 0.000 0.445 677 F N 4.985 124.917 119.950 -0.030 0.000 2.518 677 F HA 0.545 5.072 4.527 -0.000 0.000 0.323 677 F C -1.655 174.159 175.800 0.022 0.000 1.129 677 F CA -0.636 57.360 58.000 -0.006 0.000 0.920 677 F CB 1.750 40.781 39.000 0.052 0.000 1.160 677 F HN 0.187 nan 8.300 nan 0.000 0.440 678 V N 5.087 124.564 119.914 -0.729 0.000 2.531 678 V HA 0.294 4.413 4.120 -0.000 0.000 0.301 678 V C -1.184 174.449 176.094 -0.770 0.000 1.034 678 V CA -0.776 61.195 62.300 -0.548 0.000 0.865 678 V CB 1.777 33.489 31.823 -0.185 0.000 0.995 678 V HN 0.657 nan 8.190 nan 0.000 0.424 679 D N 3.317 123.393 120.400 -0.539 0.000 2.443 679 D HA 0.169 4.809 4.640 -0.000 0.000 0.221 679 D C -0.691 175.574 176.300 -0.060 0.000 1.097 679 D CA -0.346 53.499 54.000 -0.259 0.000 0.865 679 D CB 0.592 41.337 40.800 -0.092 0.000 1.034 679 D HN 0.453 nan 8.370 nan 0.000 0.511 680 Y N 5.199 125.461 120.300 -0.063 0.000 2.526 680 Y HA 0.174 4.724 4.550 -0.000 0.000 0.330 680 Y C -1.219 174.706 175.900 0.042 0.000 1.156 680 Y CA -1.367 56.744 58.100 0.019 0.000 1.419 680 Y CB 1.185 39.682 38.460 0.061 0.000 1.250 680 Y HN 0.357 nan 8.280 nan 0.000 0.540 681 P HA -0.049 nan 4.420 nan 0.000 0.227 681 P C -0.785 176.445 177.300 -0.116 0.000 1.161 681 P CA 0.928 63.882 63.100 -0.243 0.000 0.788 681 P CB 0.425 31.965 31.700 -0.267 0.000 0.822 682 E N 0.050 120.227 120.200 -0.039 0.000 2.174 682 E HA 0.189 4.539 4.350 -0.000 0.000 0.282 682 E C 0.846 177.573 176.600 0.212 0.000 0.992 682 E CA -0.504 55.972 56.400 0.128 0.000 0.803 682 E CB 1.550 31.377 29.700 0.212 0.000 1.090 682 E HN -0.206 nan 8.360 nan 0.000 0.396 683 R N 3.297 123.868 120.500 0.117 0.000 2.062 683 R HA 0.049 4.389 4.340 -0.000 0.000 0.229 683 R C 0.376 176.733 176.300 0.095 0.000 1.128 683 R CA 1.308 57.469 56.100 0.102 0.000 0.960 683 R CB 0.113 30.449 30.300 0.061 0.000 0.855 683 R HN 0.527 nan 8.270 nan 0.000 0.432 684 I N 2.668 123.282 120.570 0.074 0.000 2.312 684 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 684 I C -0.420 175.734 176.117 0.062 0.000 1.008 684 I CA -0.700 60.630 61.300 0.051 0.000 1.226 684 I CB 1.465 39.479 38.000 0.025 0.000 1.371 684 I HN 0.031 nan 8.210 nan 0.000 0.468 685 L N 6.760 128.018 121.223 0.058 0.000 2.416 685 L HA 0.176 4.516 4.340 -0.000 0.000 0.272 685 L C 0.716 177.585 176.870 -0.001 0.000 1.161 685 L CA -0.254 54.620 54.840 0.057 0.000 0.845 685 L CB 0.291 42.375 42.059 0.042 0.000 1.119 685 L HN 0.616 nan 8.230 nan 0.000 0.464 686 Q N 1.926 121.712 119.800 -0.023 0.000 2.206 686 Q HA 0.126 4.466 4.340 -0.000 0.000 0.265 686 Q C 0.616 176.527 176.000 -0.148 0.000 0.866 686 Q CA 0.030 55.779 55.803 -0.089 0.000 1.073 686 Q CB 0.685 29.385 28.738 -0.063 0.000 1.165 686 Q HN 0.825 nan 8.270 nan 0.000 0.465 687 T N -3.975 110.505 114.554 -0.124 0.000 3.200 687 T HA 0.188 4.537 4.350 -0.000 0.000 0.284 687 T C 0.624 175.416 174.700 0.153 0.000 1.009 687 T CA -0.266 61.781 62.100 -0.088 0.000 0.907 687 T CB 0.000 68.651 68.868 -0.362 0.000 1.120 687 T HN 0.363 nan 8.240 nan 0.000 0.534 688 H N 0.955 120.026 119.070 0.002 0.000 4.829 688 H HA -0.225 4.330 4.556 -0.000 0.000 0.080 688 H C 0.202 175.551 175.328 0.036 0.000 0.582 688 H CA 2.189 58.248 56.048 0.019 0.000 1.075 688 H CB -1.600 28.173 29.762 0.018 0.000 0.466 688 H HN 0.743 nan 8.280 nan 0.000 0.746 689 N N -0.187 118.634 118.700 0.201 0.000 3.227 689 N HA 0.329 5.069 4.740 -0.000 0.000 0.241 689 N C -0.833 174.791 175.510 0.191 0.000 1.480 689 N CA -0.586 52.540 53.050 0.128 0.000 0.886 689 N CB 0.677 39.216 38.487 0.085 0.000 1.406 689 N HN 0.111 nan 8.380 nan 0.000 0.514 690 L N 0.069 121.337 121.223 0.074 0.000 2.984 690 L HA 0.379 4.719 4.340 -0.000 0.000 0.246 690 L C 0.097 176.928 176.870 -0.065 0.000 1.268 690 L CA -0.277 54.574 54.840 0.018 0.000 1.054 690 L CB -0.049 41.964 42.059 -0.077 0.000 1.393 690 L HN 0.580 nan 8.230 nan 0.000 0.532 691 M N 1.908 121.480 119.600 -0.047 0.000 3.700 691 M HA 0.151 4.631 4.480 -0.000 0.000 0.190 691 M C -0.266 175.939 176.300 -0.159 0.000 1.422 691 M CA 0.178 55.428 55.300 -0.084 0.000 1.646 691 M CB -0.817 31.755 32.600 -0.047 0.000 1.154 691 M HN 0.064 nan 8.290 nan 0.000 0.506 692 V N -2.568 117.206 119.914 -0.234 0.000 3.007 692 V HA 0.607 4.727 4.120 -0.000 0.000 0.311 692 V C -0.896 174.979 176.094 -0.365 0.000 1.120 692 V CA -1.098 61.002 62.300 -0.334 0.000 0.980 692 V CB 2.083 33.678 31.823 -0.380 0.000 1.033 692 V HN 0.244 nan 8.190 nan 0.000 0.429 693 F N 3.390 123.148 119.950 -0.320 0.000 2.404 693 F HA 0.552 5.079 4.527 -0.000 0.000 0.359 693 F C 0.597 176.296 175.800 -0.168 0.000 1.134 693 F CA -0.466 57.335 58.000 -0.333 0.000 1.160 693 F CB 0.990 39.608 39.000 -0.636 0.000 1.186 693 F HN 0.385 nan 8.300 nan 0.000 0.526 694 L N 0.000 121.308 121.223 0.142 0.000 2.949 694 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 694 L CA 0.000 54.909 54.840 0.114 0.000 0.813 694 L CB 0.000 42.111 42.059 0.086 0.000 0.961 694 L HN 0.000 nan 8.230 nan 0.000 0.502