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 1ijb_1_A DATA FIRST_RESID 500 DATA SEQUENCE SEPPLHDFYc SRLLDLVFLL DGSSRLSEAE FEVLKAFVVD MMERLRVSQK DATA SEQUENCE WVRVAVVEYH DGSHAYIGLK DRKRPSELRR IASQVKYAGS QVASTSEVLK DATA SEQUENCE YTLFQIFSKI DRPEASRIAL LLMASQEPQR MSRNFVRYVQ GLKKKKVIVI DATA SEQUENCE PVGIGPHANL KQIRLIEKQA PENKAFVLSS VDELEQQRDE IVSYLcDLAP DATA SEQUENCE EA 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 500 S HA 0.000 nan 4.470 nan 0.000 0.327 500 S C 0.000 174.613 174.600 0.021 0.000 1.055 500 S CA 0.000 58.222 58.200 0.036 0.000 1.107 500 S CB 0.000 63.223 63.200 0.039 0.000 0.593 501 E N 1.136 121.349 120.200 0.021 0.000 2.331 501 E HA 0.605 4.956 4.350 0.003 0.000 0.275 501 E C -2.744 173.846 176.600 -0.016 0.000 0.895 501 E CA -1.776 54.623 56.400 -0.000 0.000 0.753 501 E CB 2.103 31.806 29.700 0.005 0.000 1.216 501 E HN 0.658 nan 8.360 nan 0.000 0.434 502 P HA 0.282 nan 4.420 nan 0.000 0.276 502 P C -2.486 174.687 177.300 -0.211 0.000 1.252 502 P CA -1.212 61.815 63.100 -0.121 0.000 0.802 502 P CB -0.083 31.545 31.700 -0.119 0.000 1.035 503 P HA 0.150 nan 4.420 nan 0.000 0.271 503 P C 0.500 177.530 177.300 -0.450 0.000 1.218 503 P CA -0.137 62.516 63.100 -0.745 0.000 0.780 503 P CB 1.116 31.901 31.700 -1.525 0.000 0.901 504 L N 1.020 121.988 121.223 -0.425 0.000 2.477 504 L HA 0.086 4.428 4.340 0.003 0.000 0.220 504 L C 0.642 177.099 176.870 -0.689 0.000 1.106 504 L CA 0.574 55.096 54.840 -0.531 0.000 0.851 504 L CB -0.301 41.385 42.059 -0.622 0.000 0.994 504 L HN 0.520 nan 8.230 nan 0.000 0.462 505 H N -2.615 116.380 119.070 -0.125 0.000 2.907 505 H HA 0.220 4.777 4.556 0.003 0.000 0.361 505 H C -0.125 175.170 175.328 -0.055 0.000 1.194 505 H CA -0.899 55.123 56.048 -0.042 0.000 1.152 505 H CB 1.168 30.967 29.762 0.062 0.000 1.867 505 H HN -0.255 nan 8.280 nan 0.000 0.561 506 D N 0.233 120.731 120.400 0.164 0.000 2.149 506 D HA -0.104 4.537 4.640 0.003 0.000 0.201 506 D C 0.136 176.558 176.300 0.203 0.000 0.972 506 D CA 0.941 55.010 54.000 0.115 0.000 0.835 506 D CB 0.098 40.963 40.800 0.109 0.000 0.966 506 D HN 0.204 nan 8.370 nan 0.000 0.476 507 F N 1.434 121.445 119.950 0.101 0.000 2.462 507 F HA 0.174 4.702 4.527 0.003 0.000 0.360 507 F C -0.875 175.053 175.800 0.213 0.000 1.134 507 F CA -0.368 57.695 58.000 0.106 0.000 1.148 507 F CB -0.096 38.931 39.000 0.045 0.000 1.147 507 F HN -0.222 nan 8.300 nan 0.000 0.550 508 Y N 6.035 126.192 120.300 -0.239 0.000 2.307 508 Y HA 0.246 4.797 4.550 0.002 0.000 0.323 508 Y C -1.019 174.726 175.900 -0.259 0.000 1.100 508 Y CA -1.700 56.288 58.100 -0.187 0.000 1.140 508 Y CB 0.692 39.093 38.460 -0.098 0.000 1.159 508 Y HN 0.626 nan 8.280 nan 0.000 0.436 509 c N 4.785 123.156 118.600 -0.382 0.000 2.540 509 c HA 0.514 5.085 4.570 0.003 0.000 0.377 509 c C 0.599 174.454 174.090 -0.392 0.000 1.274 509 c CA 0.232 56.356 56.329 -0.341 0.000 1.718 509 c CB -1.418 40.940 42.510 -0.253 0.000 2.391 509 c HN 0.786 nan 8.230 nan 0.000 0.565 510 S N 6.967 122.501 115.700 -0.277 0.000 2.222 510 S HA 0.502 4.974 4.470 0.003 0.000 0.173 510 S C 0.005 174.660 174.600 0.092 0.000 1.466 510 S CA -0.487 57.566 58.200 -0.246 0.000 1.184 510 S CB -0.544 62.424 63.200 -0.386 0.000 1.168 510 S HN 0.915 nan 8.310 nan 0.000 0.475 511 R N 0.949 121.532 120.500 0.138 0.000 2.922 511 R HA 0.528 4.870 4.340 0.003 0.000 0.256 511 R C -0.924 175.465 176.300 0.148 0.000 1.138 511 R CA -1.041 55.155 56.100 0.159 0.000 0.995 511 R CB 1.051 31.370 30.300 0.032 0.000 1.226 511 R HN 0.337 nan 8.270 nan 0.000 0.481 512 L N 2.854 124.101 121.223 0.041 0.000 2.282 512 L HA 0.392 4.733 4.340 0.003 0.000 0.287 512 L C -0.810 176.050 176.870 -0.018 0.000 1.075 512 L CA -0.337 54.491 54.840 -0.021 0.000 0.839 512 L CB 0.252 42.261 42.059 -0.084 0.000 1.219 512 L HN 0.258 nan 8.230 nan 0.000 0.434 513 L N 2.773 123.998 121.223 0.004 0.000 2.472 513 L HA 0.604 4.946 4.340 0.003 0.000 0.260 513 L C -1.524 175.364 176.870 0.029 0.000 0.963 513 L CA -0.217 54.621 54.840 -0.002 0.000 0.829 513 L CB 2.596 44.645 42.059 -0.016 0.000 1.348 513 L HN 0.203 nan 8.230 nan 0.000 0.408 514 D N 4.175 124.606 120.400 0.052 0.000 2.440 514 D HA 0.470 5.112 4.640 0.003 0.000 0.239 514 D C -1.212 175.167 176.300 0.132 0.000 1.084 514 D CA 0.132 54.212 54.000 0.133 0.000 0.843 514 D CB 1.936 42.906 40.800 0.284 0.000 1.097 514 D HN 0.430 nan 8.370 nan 0.000 0.531 515 L N 3.237 124.491 121.223 0.052 0.000 2.313 515 L HA 0.486 4.827 4.340 0.003 0.000 0.283 515 L C -1.300 175.495 176.870 -0.125 0.000 1.013 515 L CA -0.686 54.110 54.840 -0.074 0.000 0.816 515 L CB 1.775 43.710 42.059 -0.206 0.000 1.236 515 L HN 0.069 nan 8.230 nan 0.000 0.419 516 V N 5.691 125.540 119.914 -0.108 0.000 2.384 516 V HA 0.426 4.548 4.120 0.003 0.000 0.287 516 V C -0.496 175.520 176.094 -0.130 0.000 1.020 516 V CA -0.359 61.914 62.300 -0.045 0.000 0.850 516 V CB 1.127 32.994 31.823 0.072 0.000 0.987 516 V HN 0.515 nan 8.190 nan 0.000 0.436 517 F N 5.240 125.268 119.950 0.130 0.000 2.405 517 F HA 0.568 5.096 4.527 0.002 0.000 0.355 517 F C 0.139 176.048 175.800 0.182 0.000 1.121 517 F CA -0.490 57.598 58.000 0.146 0.000 1.112 517 F CB 1.082 40.147 39.000 0.109 0.000 1.126 517 F HN 0.210 nan 8.300 nan 0.000 0.481 518 L N 5.652 127.096 121.223 0.369 0.000 2.294 518 L HA 0.444 4.785 4.340 0.003 0.000 0.283 518 L C -1.125 176.059 176.870 0.522 0.000 1.015 518 L CA -0.838 54.237 54.840 0.391 0.000 0.831 518 L CB 1.079 43.283 42.059 0.243 0.000 1.217 518 L HN 0.366 nan 8.230 nan 0.000 0.420 519 L N 3.092 124.606 121.223 0.485 0.000 2.282 519 L HA 0.322 4.663 4.340 0.003 0.000 0.288 519 L C 0.353 177.230 176.870 0.012 0.000 1.033 519 L CA -0.103 54.938 54.840 0.334 0.000 0.807 519 L CB 0.971 43.203 42.059 0.289 0.000 1.209 519 L HN 0.425 nan 8.230 nan 0.000 0.423 520 D N 2.399 122.705 120.400 -0.157 0.000 2.412 520 D HA 0.052 4.693 4.640 0.003 0.000 0.257 520 D C 0.880 177.017 176.300 -0.271 0.000 1.217 520 D CA 0.323 53.967 54.000 -0.593 0.000 0.897 520 D CB 1.455 42.154 40.800 -0.168 0.000 1.132 520 D HN 0.748 nan 8.370 nan 0.000 0.493 521 G N 2.557 111.107 108.800 -0.417 0.000 3.434 521 G HA2 0.045 4.007 3.960 0.003 0.000 0.258 521 G HA3 0.045 4.007 3.960 0.003 0.000 0.258 521 G C 0.701 175.379 174.900 -0.370 0.000 1.128 521 G CA 0.030 44.910 45.100 -0.367 0.000 0.792 521 G HN 0.503 nan 8.290 nan 0.000 0.539 522 S N -0.205 115.343 115.700 -0.254 0.000 2.624 522 S HA 0.286 4.757 4.470 0.003 0.000 0.263 522 S C 1.576 176.072 174.600 -0.173 0.000 1.287 522 S CA 0.479 58.569 58.200 -0.183 0.000 0.990 522 S CB 1.487 64.627 63.200 -0.099 0.000 0.950 522 S HN 0.382 nan 8.310 nan 0.000 0.561 523 S N 0.288 115.910 115.700 -0.130 0.000 2.650 523 S HA 0.113 4.584 4.470 0.003 0.000 0.219 523 S C 1.386 175.970 174.600 -0.028 0.000 0.960 523 S CA -0.482 57.688 58.200 -0.051 0.000 0.925 523 S CB -0.313 62.855 63.200 -0.052 0.000 0.775 523 S HN 0.619 nan 8.310 nan 0.000 0.525 524 R N 0.862 121.326 120.500 -0.060 0.000 2.189 524 R HA 0.264 4.606 4.340 0.003 0.000 0.223 524 R C 0.370 176.661 176.300 -0.015 0.000 1.092 524 R CA 0.357 56.398 56.100 -0.098 0.000 0.989 524 R CB -0.700 29.547 30.300 -0.089 0.000 0.876 524 R HN 0.476 nan 8.270 nan 0.000 0.457 525 L N 1.314 122.571 121.223 0.058 0.000 2.307 525 L HA 0.235 4.576 4.340 0.003 0.000 0.284 525 L C 0.612 177.579 176.870 0.162 0.000 1.023 525 L CA -0.627 54.285 54.840 0.120 0.000 0.810 525 L CB 1.824 44.008 42.059 0.207 0.000 1.231 525 L HN 0.011 nan 8.230 nan 0.000 0.423 526 S N 0.582 116.315 115.700 0.054 0.000 2.634 526 S HA 0.106 4.577 4.470 0.003 0.000 0.261 526 S C 0.884 175.278 174.600 -0.344 0.000 1.271 526 S CA -0.481 57.680 58.200 -0.066 0.000 0.985 526 S CB 1.348 64.504 63.200 -0.074 0.000 0.968 526 S HN 0.764 nan 8.310 nan 0.000 0.568 527 E N 0.610 120.353 120.200 -0.762 0.000 2.118 527 E HA -0.171 4.181 4.350 0.003 0.000 0.195 527 E C 2.134 178.524 176.600 -0.351 0.000 0.992 527 E CA 1.219 56.994 56.400 -1.043 0.000 0.804 527 E CB -0.557 28.671 29.700 -0.786 0.000 0.741 527 E HN 0.798 nan 8.360 nan 0.000 0.458 528 A N 0.964 123.658 122.820 -0.211 0.000 1.898 528 A HA -0.213 4.109 4.320 0.003 0.000 0.216 528 A C 1.897 179.452 177.584 -0.049 0.000 1.181 528 A CA 1.605 53.581 52.037 -0.100 0.000 0.620 528 A CB -0.451 18.502 19.000 -0.077 0.000 0.819 528 A HN 0.295 nan 8.150 nan 0.000 0.442 529 E N -1.525 118.659 120.200 -0.027 0.000 2.106 529 E HA -0.149 4.203 4.350 0.003 0.000 0.192 529 E C 1.690 178.333 176.600 0.073 0.000 0.984 529 E CA 1.064 57.476 56.400 0.020 0.000 0.806 529 E CB -0.233 29.491 29.700 0.039 0.000 0.750 529 E HN 0.661 nan 8.360 nan 0.000 0.458 530 F N 2.173 122.090 119.950 -0.054 0.000 2.234 530 F HA -0.143 4.385 4.527 0.002 0.000 0.299 530 F C 2.070 177.860 175.800 -0.016 0.000 1.087 530 F CA 1.133 59.139 58.000 0.010 0.000 1.340 530 F CB 0.203 39.276 39.000 0.121 0.000 1.031 530 F HN -0.117 nan 8.300 nan 0.000 0.500 531 E N -0.058 120.126 120.200 -0.026 0.000 2.106 531 E HA -0.128 4.224 4.350 0.003 0.000 0.192 531 E C 2.542 179.071 176.600 -0.118 0.000 0.984 531 E CA 1.251 57.591 56.400 -0.100 0.000 0.806 531 E CB -0.717 28.952 29.700 -0.052 0.000 0.750 531 E HN 0.306 nan 8.360 nan 0.000 0.458 532 V N 1.539 121.408 119.914 -0.075 0.000 2.427 532 V HA -0.220 3.902 4.120 0.003 0.000 0.248 532 V C 2.445 178.506 176.094 -0.055 0.000 1.051 532 V CA 1.247 63.516 62.300 -0.051 0.000 1.048 532 V CB -0.505 31.298 31.823 -0.032 0.000 0.666 532 V HN 0.161 nan 8.190 nan 0.000 0.456 533 L N 0.353 121.511 121.223 -0.109 0.000 2.017 533 L HA -0.145 4.197 4.340 0.003 0.000 0.208 533 L C 2.384 179.174 176.870 -0.134 0.000 1.073 533 L CA 1.965 56.740 54.840 -0.108 0.000 0.745 533 L CB -0.711 41.247 42.059 -0.167 0.000 0.894 533 L HN 0.205 nan 8.230 nan 0.000 0.432 534 K N -0.510 119.690 120.400 -0.333 0.000 2.097 534 K HA -0.069 4.253 4.320 0.003 0.000 0.205 534 K C 2.065 178.553 176.600 -0.186 0.000 1.050 534 K CA 1.172 57.265 56.287 -0.324 0.000 0.938 534 K CB -0.370 31.887 32.500 -0.406 0.000 0.718 534 K HN 0.475 nan 8.250 nan 0.000 0.442 535 A N 1.241 123.992 122.820 -0.115 0.000 1.933 535 A HA -0.181 4.141 4.320 0.003 0.000 0.218 535 A C 1.965 179.530 177.584 -0.030 0.000 1.175 535 A CA 1.135 53.132 52.037 -0.068 0.000 0.628 535 A CB -0.625 18.354 19.000 -0.035 0.000 0.814 535 A HN 0.375 nan 8.150 nan 0.000 0.444 536 F N 0.775 120.647 119.950 -0.130 0.000 2.102 536 F HA -0.140 4.388 4.527 0.002 0.000 0.298 536 F C 2.173 177.895 175.800 -0.130 0.000 1.105 536 F CA 1.941 59.882 58.000 -0.098 0.000 1.239 536 F CB -0.477 38.480 39.000 -0.072 0.000 0.991 536 F HN 0.017 nan 8.300 nan 0.000 0.474 537 V N -0.029 119.719 119.914 -0.275 0.000 2.287 537 V HA -0.313 3.809 4.120 0.003 0.000 0.248 537 V C 2.452 178.203 176.094 -0.571 0.000 1.053 537 V CA 1.788 63.716 62.300 -0.620 0.000 1.027 537 V CB -0.892 30.574 31.823 -0.595 0.000 0.646 537 V HN 0.315 nan 8.190 nan 0.000 0.447 538 V N 0.137 119.844 119.914 -0.345 0.000 2.343 538 V HA -0.257 3.865 4.120 0.003 0.000 0.247 538 V C 2.275 178.268 176.094 -0.168 0.000 1.051 538 V CA 2.196 64.359 62.300 -0.228 0.000 1.036 538 V CB -0.739 30.995 31.823 -0.147 0.000 0.654 538 V HN 0.545 nan 8.190 nan 0.000 0.451 539 D N -0.456 119.840 120.400 -0.174 0.000 2.123 539 D HA -0.158 4.484 4.640 0.003 0.000 0.196 539 D C 2.211 178.426 176.300 -0.142 0.000 0.992 539 D CA 1.245 55.170 54.000 -0.126 0.000 0.833 539 D CB -0.233 40.493 40.800 -0.125 0.000 0.954 539 D HN 0.252 nan 8.370 nan 0.000 0.455 540 M N -0.366 119.065 119.600 -0.282 0.000 2.099 540 M HA -0.066 4.415 4.480 0.003 0.000 0.262 540 M C 2.351 178.646 176.300 -0.008 0.000 1.067 540 M CA 1.046 56.240 55.300 -0.176 0.000 1.124 540 M CB -0.737 31.714 32.600 -0.249 0.000 1.353 540 M HN 0.101 nan 8.290 nan 0.000 0.410 541 M N -0.192 119.375 119.600 -0.055 0.000 2.149 541 M HA -0.225 4.257 4.480 0.003 0.000 0.261 541 M C 1.804 178.154 176.300 0.083 0.000 1.064 541 M CA 1.640 56.958 55.300 0.030 0.000 1.102 541 M CB -0.590 31.977 32.600 -0.055 0.000 1.369 541 M HN 0.290 nan 8.290 nan 0.000 0.408 542 E N -0.052 120.205 120.200 0.095 0.000 2.265 542 E HA -0.154 4.198 4.350 0.003 0.000 0.196 542 E C 1.194 177.995 176.600 0.335 0.000 0.996 542 E CA 0.745 57.268 56.400 0.205 0.000 0.832 542 E CB -0.030 29.840 29.700 0.282 0.000 0.756 542 E HN 0.491 nan 8.360 nan 0.000 0.491 543 R N 0.309 120.961 120.500 0.253 0.000 2.515 543 R HA 0.267 4.609 4.340 0.003 0.000 0.294 543 R C -0.346 176.009 176.300 0.092 0.000 1.021 543 R CA -0.047 56.224 56.100 0.284 0.000 1.081 543 R CB 0.296 30.767 30.300 0.285 0.000 1.263 543 R HN -0.010 nan 8.270 nan 0.000 0.557 544 L N 0.025 121.262 121.223 0.024 0.000 2.401 544 L HA 0.477 4.819 4.340 0.003 0.000 0.266 544 L C -0.057 176.557 176.870 -0.426 0.000 0.991 544 L CA -1.078 53.638 54.840 -0.207 0.000 0.818 544 L CB 2.427 44.460 42.059 -0.043 0.000 1.321 544 L HN -0.030 nan 8.230 nan 0.000 0.413 545 R N 2.102 122.149 120.500 -0.756 0.000 2.608 545 R HA 0.336 4.678 4.340 0.003 0.000 0.277 545 R C -1.103 175.105 176.300 -0.153 0.000 1.341 545 R CA -0.423 55.264 56.100 -0.689 0.000 1.199 545 R CB 0.267 30.040 30.300 -0.879 0.000 1.156 545 R HN 0.437 nan 8.270 nan 0.000 0.558 546 V N 3.577 123.481 119.914 -0.016 0.000 2.446 546 V HA 0.183 4.305 4.120 0.003 0.000 0.276 546 V C 0.225 176.389 176.094 0.117 0.000 1.030 546 V CA 0.399 62.741 62.300 0.070 0.000 1.033 546 V CB 0.793 32.665 31.823 0.082 0.000 0.993 546 V HN 0.813 nan 8.190 nan 0.000 0.477 547 S N 3.570 119.366 115.700 0.160 0.000 2.622 547 S HA 0.231 4.702 4.470 0.003 0.000 0.275 547 S C 0.173 174.860 174.600 0.146 0.000 1.112 547 S CA -0.659 57.655 58.200 0.190 0.000 0.837 547 S CB 1.845 65.253 63.200 0.347 0.000 1.082 547 S HN 0.537 nan 8.310 nan 0.000 0.456 548 Q N 1.242 121.099 119.800 0.094 0.000 2.291 548 Q HA 0.037 4.379 4.340 0.003 0.000 0.206 548 Q C 0.822 176.810 176.000 -0.021 0.000 0.976 548 Q CA 1.246 57.072 55.803 0.039 0.000 0.875 548 Q CB -0.216 28.537 28.738 0.025 0.000 0.927 548 Q HN 0.497 nan 8.270 nan 0.000 0.450 549 K N -1.612 118.755 120.400 -0.055 0.000 2.374 549 K HA 0.060 4.381 4.320 0.003 0.000 0.196 549 K C 0.415 176.638 176.600 -0.628 0.000 1.023 549 K CA 0.207 56.297 56.287 -0.327 0.000 1.103 549 K CB 0.299 32.563 32.500 -0.393 0.000 0.848 549 K HN 0.137 nan 8.250 nan 0.000 0.528 550 W N -1.739 119.547 121.300 -0.023 0.000 4.471 550 W HA 0.322 4.983 4.660 0.002 0.000 0.614 550 W C -0.325 176.164 176.519 -0.050 0.000 3.461 550 W CA -0.538 56.779 57.345 -0.048 0.000 1.139 550 W CB -0.076 29.342 29.460 -0.071 0.000 2.127 550 W HN -0.545 nan 8.180 nan 0.000 0.353 551 V N 3.228 123.277 119.914 0.225 0.000 2.364 551 V HA 0.425 4.547 4.120 0.003 0.000 0.272 551 V C -0.051 176.100 176.094 0.095 0.000 1.036 551 V CA -0.809 61.550 62.300 0.098 0.000 0.880 551 V CB 0.569 32.411 31.823 0.032 0.000 0.991 551 V HN 0.113 nan 8.190 nan 0.000 0.460 552 R N 3.054 123.603 120.500 0.082 0.000 2.486 552 R HA 0.799 5.141 4.340 0.003 0.000 0.286 552 R C -0.745 175.613 176.300 0.096 0.000 0.999 552 R CA -0.574 55.577 56.100 0.086 0.000 0.993 552 R CB 2.132 32.476 30.300 0.072 0.000 1.084 552 R HN 0.652 nan 8.270 nan 0.000 0.487 553 V N -1.780 118.205 119.914 0.118 0.000 2.914 553 V HA 0.969 5.091 4.120 0.003 0.000 0.314 553 V C -0.799 175.394 176.094 0.164 0.000 1.084 553 V CA -1.003 61.398 62.300 0.170 0.000 0.963 553 V CB 1.922 33.907 31.823 0.271 0.000 1.025 553 V HN 0.898 nan 8.190 nan 0.000 0.432 554 A N 2.207 125.150 122.820 0.206 0.000 2.515 554 A HA 0.924 5.245 4.320 0.003 0.000 0.298 554 A C -1.224 176.542 177.584 0.303 0.000 1.059 554 A CA -0.684 51.467 52.037 0.190 0.000 0.698 554 A CB 2.198 21.253 19.000 0.092 0.000 1.289 554 A HN 1.500 nan 8.150 nan 0.000 0.404 555 V N 1.945 122.026 119.914 0.278 0.000 2.525 555 V HA 0.589 4.711 4.120 0.003 0.000 0.299 555 V C -0.840 175.443 176.094 0.314 0.000 1.034 555 V CA -0.447 62.034 62.300 0.302 0.000 0.863 555 V CB 1.655 33.598 31.823 0.200 0.000 0.999 555 V HN 0.776 nan 8.190 nan 0.000 0.423 556 V N 3.658 123.759 119.914 0.312 0.000 2.638 556 V HA 0.538 4.659 4.120 0.003 0.000 0.306 556 V C -0.400 175.905 176.094 0.351 0.000 1.052 556 V CA -0.650 61.827 62.300 0.296 0.000 0.885 556 V CB 2.143 34.064 31.823 0.164 0.000 0.999 556 V HN 0.872 nan 8.190 nan 0.000 0.424 557 E N 4.435 124.867 120.200 0.387 0.000 2.156 557 E HA 0.371 4.723 4.350 0.003 0.000 0.279 557 E C -1.821 174.973 176.600 0.323 0.000 0.965 557 E CA -0.469 56.148 56.400 0.363 0.000 0.789 557 E CB 1.658 31.593 29.700 0.391 0.000 1.098 557 E HN 0.688 nan 8.360 nan 0.000 0.397 558 Y N 4.010 124.393 120.300 0.138 0.000 2.393 558 Y HA 0.527 5.078 4.550 0.002 0.000 0.341 558 Y C 0.152 176.067 175.900 0.025 0.000 0.988 558 Y CA -0.729 57.362 58.100 -0.015 0.000 1.078 558 Y CB 0.979 39.424 38.460 -0.026 0.000 1.203 558 Y HN 0.502 nan 8.280 nan 0.000 0.453 559 H N 0.495 119.624 119.070 0.098 0.000 4.337 559 H HA 0.313 4.870 4.556 0.002 0.000 0.419 559 H C -1.017 174.363 175.328 0.087 0.000 1.241 559 H CA -0.535 55.519 56.048 0.011 0.000 0.804 559 H CB -0.055 29.676 29.762 -0.052 0.000 0.983 559 H HN 0.572 nan 8.280 nan 0.000 0.755 560 D N 0.858 121.357 120.400 0.166 0.000 2.563 560 D HA 0.392 5.034 4.640 0.003 0.000 0.222 560 D C 0.407 176.715 176.300 0.015 0.000 1.145 560 D CA 1.137 55.194 54.000 0.094 0.000 1.001 560 D CB -0.750 40.124 40.800 0.123 0.000 1.049 560 D HN 0.924 nan 8.370 nan 0.000 0.515 561 G N 0.627 109.303 108.800 -0.206 0.000 2.331 561 G HA2 0.283 4.244 3.960 0.003 0.000 0.402 561 G HA3 0.283 4.244 3.960 0.003 0.000 0.402 561 G C -1.054 173.464 174.900 -0.637 0.000 1.275 561 G CA -0.263 44.681 45.100 -0.260 0.000 1.003 561 G HN 0.844 nan 8.290 nan 0.000 0.500 562 S N -1.115 114.331 115.700 -0.423 0.000 2.579 562 S HA 0.742 5.214 4.470 0.003 0.000 0.272 562 S C -1.381 173.154 174.600 -0.109 0.000 1.141 562 S CA -0.637 57.362 58.200 -0.336 0.000 0.843 562 S CB 2.359 65.379 63.200 -0.300 0.000 1.122 562 S HN 1.699 nan 8.310 nan 0.000 0.468 563 H N 0.856 119.896 119.070 -0.051 0.000 2.800 563 H HA 0.675 5.233 4.556 0.002 0.000 0.322 563 H C -0.706 174.554 175.328 -0.113 0.000 0.979 563 H CA -0.259 55.737 56.048 -0.085 0.000 1.277 563 H CB 1.122 30.874 29.762 -0.016 0.000 1.484 563 H HN 1.014 nan 8.280 nan 0.000 0.512 564 A N 5.291 128.141 122.820 0.049 0.000 2.302 564 A HA 0.266 4.588 4.320 0.003 0.000 0.295 564 A C -0.454 177.250 177.584 0.201 0.000 1.235 564 A CA -0.385 51.733 52.037 0.134 0.000 0.876 564 A CB -0.110 18.937 19.000 0.079 0.000 1.133 564 A HN 0.805 nan 8.150 nan 0.000 0.533 565 Y N 2.289 122.732 120.300 0.239 0.000 2.436 565 Y HA 0.314 4.866 4.550 0.004 0.000 0.288 565 Y C 0.495 176.473 175.900 0.130 0.000 1.112 565 Y CA 0.777 58.984 58.100 0.178 0.000 1.220 565 Y CB 0.377 38.880 38.460 0.073 0.000 1.073 565 Y HN 0.497 nan 8.280 nan 0.000 0.552 566 I N -0.483 120.252 120.570 0.276 0.000 2.569 566 I HA 0.489 4.660 4.170 0.003 0.000 0.290 566 I C 0.051 176.262 176.117 0.157 0.000 1.088 566 I CA -0.889 60.524 61.300 0.188 0.000 1.047 566 I CB 2.099 40.204 38.000 0.174 0.000 1.237 566 I HN -0.068 nan 8.210 nan 0.000 0.421 567 G N 4.428 113.295 108.800 0.113 0.000 2.417 567 G HA2 0.549 4.511 3.960 0.003 0.000 0.334 567 G HA3 0.549 4.511 3.960 0.003 0.000 0.334 567 G C 0.651 175.584 174.900 0.055 0.000 1.150 567 G CA -0.599 44.547 45.100 0.077 0.000 0.923 567 G HN 0.654 nan 8.290 nan 0.000 0.485 568 L N 0.081 121.314 121.223 0.018 0.000 2.081 568 L HA -0.156 4.186 4.340 0.003 0.000 0.212 568 L C 2.577 179.466 176.870 0.031 0.000 1.080 568 L CA 1.358 56.210 54.840 0.021 0.000 0.754 568 L CB -0.150 41.897 42.059 -0.021 0.000 0.893 568 L HN 0.530 nan 8.230 nan 0.000 0.433 569 K N -0.658 119.754 120.400 0.020 0.000 2.487 569 K HA 0.019 4.341 4.320 0.003 0.000 0.192 569 K C -0.225 176.395 176.600 0.033 0.000 1.027 569 K CA -0.076 56.224 56.287 0.023 0.000 1.054 569 K CB -0.048 32.459 32.500 0.011 0.000 0.824 569 K HN 0.190 nan 8.250 nan 0.000 0.510 570 D N 2.138 122.564 120.400 0.044 0.000 2.389 570 D HA -0.023 4.618 4.640 0.003 0.000 0.263 570 D C 0.424 176.755 176.300 0.051 0.000 1.255 570 D CA 0.449 54.479 54.000 0.050 0.000 0.914 570 D CB 0.415 41.254 40.800 0.064 0.000 1.116 570 D HN 0.141 nan 8.370 nan 0.000 0.502 571 R N 3.050 123.577 120.500 0.044 0.000 2.891 571 R HA 0.233 4.575 4.340 0.003 0.000 0.248 571 R C 0.336 176.664 176.300 0.045 0.000 1.439 571 R CA -0.309 55.818 56.100 0.044 0.000 1.288 571 R CB -0.489 29.833 30.300 0.037 0.000 1.212 571 R HN 0.373 nan 8.270 nan 0.000 0.605 572 K N 0.863 121.293 120.400 0.051 0.000 2.443 572 K HA 0.487 4.808 4.320 0.003 0.000 0.251 572 K C -0.539 176.090 176.600 0.049 0.000 0.972 572 K CA -1.156 55.160 56.287 0.048 0.000 0.833 572 K CB 2.523 35.053 32.500 0.050 0.000 1.317 572 K HN 0.485 nan 8.250 nan 0.000 0.441 573 R N 1.255 121.780 120.500 0.042 0.000 2.640 573 R HA -0.023 4.319 4.340 0.003 0.000 0.270 573 R C -1.839 174.487 176.300 0.043 0.000 1.024 573 R CA -1.076 55.048 56.100 0.040 0.000 1.085 573 R CB -0.200 30.117 30.300 0.030 0.000 0.963 573 R HN 0.319 nan 8.270 nan 0.000 0.426 574 P HA -0.250 nan 4.420 nan 0.000 0.216 574 P C 1.110 178.430 177.300 0.034 0.000 1.153 574 P CA 1.699 64.830 63.100 0.052 0.000 0.858 574 P CB 0.155 31.894 31.700 0.065 0.000 0.789 575 S N -0.691 115.023 115.700 0.024 0.000 2.382 575 S HA -0.213 4.259 4.470 0.003 0.000 0.228 575 S C 2.082 176.688 174.600 0.010 0.000 1.027 575 S CA 1.286 59.492 58.200 0.010 0.000 0.991 575 S CB -1.120 62.081 63.200 0.003 0.000 0.823 575 S HN 0.222 nan 8.310 nan 0.000 0.469 576 E N 1.093 121.304 120.200 0.019 0.000 2.107 576 E HA -0.012 4.339 4.350 0.003 0.000 0.191 576 E C 2.032 178.648 176.600 0.026 0.000 0.982 576 E CA 0.809 57.222 56.400 0.022 0.000 0.809 576 E CB -0.202 29.516 29.700 0.030 0.000 0.756 576 E HN 0.583 nan 8.360 nan 0.000 0.459 577 L N 0.353 121.595 121.223 0.031 0.000 2.046 577 L HA -0.152 4.190 4.340 0.003 0.000 0.208 577 L C 2.749 179.622 176.870 0.004 0.000 1.077 577 L CA 1.127 55.989 54.840 0.036 0.000 0.747 577 L CB -0.353 41.737 42.059 0.052 0.000 0.896 577 L HN 0.083 nan 8.230 nan 0.000 0.432 578 R N -0.307 120.188 120.500 -0.009 0.000 2.092 578 R HA -0.167 4.175 4.340 0.003 0.000 0.231 578 R C 2.395 178.665 176.300 -0.051 0.000 1.119 578 R CA 1.198 57.272 56.100 -0.045 0.000 0.970 578 R CB -0.320 29.960 30.300 -0.033 0.000 0.864 578 R HN 0.303 nan 8.270 nan 0.000 0.440 579 R N 1.131 121.616 120.500 -0.025 0.000 2.075 579 R HA -0.082 4.259 4.340 0.003 0.000 0.232 579 R C 2.169 178.452 176.300 -0.027 0.000 1.126 579 R CA 1.261 57.346 56.100 -0.024 0.000 0.963 579 R CB -0.194 30.102 30.300 -0.006 0.000 0.858 579 R HN 0.151 nan 8.270 nan 0.000 0.435 580 I N 0.766 121.332 120.570 -0.007 0.000 2.226 580 I HA -0.260 3.911 4.170 0.003 0.000 0.245 580 I C 2.535 178.609 176.117 -0.071 0.000 1.100 580 I CA 1.338 62.644 61.300 0.010 0.000 1.374 580 I CB -0.364 37.679 38.000 0.071 0.000 1.057 580 I HN 0.325 nan 8.210 nan 0.000 0.413 581 A N 0.665 123.427 122.820 -0.096 0.000 1.902 581 A HA -0.235 4.087 4.320 0.003 0.000 0.217 581 A C 2.484 179.941 177.584 -0.211 0.000 1.181 581 A CA 2.185 54.113 52.037 -0.182 0.000 0.623 581 A CB -0.892 17.988 19.000 -0.201 0.000 0.818 581 A HN 0.532 nan 8.150 nan 0.000 0.443 582 S N -0.573 115.035 115.700 -0.152 0.000 2.419 582 S HA -0.192 4.279 4.470 0.003 0.000 0.233 582 S C 1.629 176.157 174.600 -0.120 0.000 1.016 582 S CA 1.402 59.521 58.200 -0.136 0.000 0.974 582 S CB -0.415 62.730 63.200 -0.091 0.000 0.786 582 S HN 0.695 nan 8.310 nan 0.000 0.492 583 Q N 0.739 120.471 119.800 -0.113 0.000 2.360 583 Q HA 0.294 4.635 4.340 0.003 0.000 0.202 583 Q C -0.325 175.593 176.000 -0.137 0.000 0.915 583 Q CA -0.236 55.519 55.803 -0.080 0.000 0.943 583 Q CB 0.331 29.054 28.738 -0.026 0.000 1.064 583 Q HN 0.369 nan 8.270 nan 0.000 0.511 584 V N 3.233 122.956 119.914 -0.319 0.000 2.625 584 V HA -0.118 4.003 4.120 0.003 0.000 0.305 584 V C 0.598 176.638 176.094 -0.090 0.000 1.055 584 V CA 0.659 62.605 62.300 -0.590 0.000 1.209 584 V CB 0.027 31.473 31.823 -0.629 0.000 0.877 584 V HN 0.159 nan 8.190 nan 0.000 0.489 585 K N 4.446 124.838 120.400 -0.012 0.000 2.350 585 K HA 0.116 4.438 4.320 0.003 0.000 0.279 585 K C -0.295 176.360 176.600 0.092 0.000 1.027 585 K CA -0.297 56.053 56.287 0.104 0.000 0.969 585 K CB 0.420 32.975 32.500 0.091 0.000 0.954 585 K HN 0.609 nan 8.250 nan 0.000 0.474 586 Y N 1.564 121.830 120.300 -0.057 0.000 2.526 586 Y HA 0.081 4.633 4.550 0.003 0.000 0.330 586 Y C 0.924 176.626 175.900 -0.330 0.000 1.156 586 Y CA 0.298 58.178 58.100 -0.367 0.000 1.419 586 Y CB 0.754 39.105 38.460 -0.182 0.000 1.250 586 Y HN 0.686 nan 8.280 nan 0.000 0.540 587 A N 4.337 126.544 122.820 -1.021 0.000 1.920 587 A HA 0.308 4.629 4.320 0.003 0.000 0.209 587 A C 1.711 178.735 177.584 -0.933 0.000 1.229 587 A CA 0.491 52.074 52.037 -0.756 0.000 0.671 587 A CB -1.057 17.618 19.000 -0.541 0.000 0.886 587 A HN 1.714 nan 8.150 nan 0.000 0.461 588 G N 0.964 108.958 108.800 -1.343 0.000 2.305 588 G HA2 -0.212 3.749 3.960 0.003 0.000 0.287 588 G HA3 -0.212 3.749 3.960 0.003 0.000 0.287 588 G C 0.391 175.051 174.900 -0.399 0.000 1.036 588 G CA 0.724 45.300 45.100 -0.875 0.000 0.887 588 G HN 1.545 nan 8.290 nan 0.000 0.505 589 S N -1.519 113.975 115.700 -0.342 0.000 2.593 589 S HA 0.433 4.905 4.470 0.003 0.000 0.269 589 S C 1.258 175.790 174.600 -0.113 0.000 1.334 589 S CA 0.557 58.645 58.200 -0.186 0.000 1.015 589 S CB 1.706 64.839 63.200 -0.112 0.000 0.912 589 S HN 0.531 nan 8.310 nan 0.000 0.541 590 Q N 1.039 120.799 119.800 -0.067 0.000 2.172 590 Q HA 0.115 4.457 4.340 0.003 0.000 0.200 590 Q C -0.087 175.904 176.000 -0.016 0.000 0.964 590 Q CA 1.121 56.900 55.803 -0.039 0.000 0.855 590 Q CB -0.047 28.677 28.738 -0.023 0.000 0.918 590 Q HN 0.654 nan 8.270 nan 0.000 0.444 591 V N 0.297 120.213 119.914 0.004 0.000 2.735 591 V HA 0.800 4.921 4.120 0.003 0.000 0.310 591 V C -1.033 175.095 176.094 0.057 0.000 1.061 591 V CA -0.555 61.766 62.300 0.035 0.000 0.913 591 V CB 1.735 33.589 31.823 0.052 0.000 1.005 591 V HN 0.161 nan 8.190 nan 0.000 0.428 592 A N 2.446 125.312 122.820 0.076 0.000 2.466 592 A HA 0.660 4.982 4.320 0.003 0.000 0.291 592 A C -0.228 177.520 177.584 0.274 0.000 1.234 592 A CA -0.355 51.755 52.037 0.122 0.000 0.752 592 A CB 1.339 20.315 19.000 -0.040 0.000 1.153 592 A HN 0.748 nan 8.150 nan 0.000 0.458 593 S N 2.046 117.920 115.700 0.288 0.000 2.416 593 S HA 0.314 4.786 4.470 0.003 0.000 0.287 593 S C 1.565 176.277 174.600 0.186 0.000 1.139 593 S CA 0.256 58.589 58.200 0.221 0.000 1.058 593 S CB 0.102 63.387 63.200 0.141 0.000 0.967 593 S HN 0.996 nan 8.310 nan 0.000 0.495 594 T N 2.678 117.327 114.554 0.159 0.000 2.904 594 T HA -0.067 4.284 4.350 0.003 0.000 0.267 594 T C 1.921 176.715 174.700 0.157 0.000 1.059 594 T CA 1.295 63.415 62.100 0.033 0.000 1.137 594 T CB -0.433 68.536 68.868 0.169 0.000 0.879 594 T HN 0.497 nan 8.240 nan 0.000 0.467 595 S N 1.423 117.299 115.700 0.292 0.000 2.356 595 S HA -0.095 4.377 4.470 0.003 0.000 0.223 595 S C 2.176 176.919 174.600 0.239 0.000 1.032 595 S CA 1.067 59.524 58.200 0.429 0.000 1.005 595 S CB -0.334 63.133 63.200 0.446 0.000 0.867 595 S HN 0.486 nan 8.310 nan 0.000 0.449 596 E N 0.641 120.923 120.200 0.137 0.000 2.106 596 E HA -0.041 4.310 4.350 0.003 0.000 0.192 596 E C 2.181 178.769 176.600 -0.020 0.000 0.984 596 E CA 0.572 57.000 56.400 0.046 0.000 0.806 596 E CB -0.656 29.075 29.700 0.052 0.000 0.750 596 E HN 0.333 nan 8.360 nan 0.000 0.458 597 V N 0.801 120.667 119.914 -0.080 0.000 2.719 597 V HA -0.121 4.001 4.120 0.003 0.000 0.252 597 V C 2.136 178.189 176.094 -0.069 0.000 1.065 597 V CA 0.828 63.052 62.300 -0.127 0.000 1.086 597 V CB -0.154 31.398 31.823 -0.453 0.000 0.700 597 V HN 0.171 nan 8.190 nan 0.000 0.467 598 L N -0.250 120.923 121.223 -0.084 0.000 2.179 598 L HA -0.099 4.242 4.340 0.003 0.000 0.208 598 L C 2.494 179.236 176.870 -0.214 0.000 1.096 598 L CA 1.683 56.472 54.840 -0.085 0.000 0.779 598 L CB -0.541 41.501 42.059 -0.030 0.000 0.922 598 L HN 0.296 nan 8.230 nan 0.000 0.443 599 K N -0.171 120.004 120.400 -0.376 0.000 2.057 599 K HA -0.258 4.064 4.320 0.003 0.000 0.207 599 K C 2.293 178.772 176.600 -0.202 0.000 1.049 599 K CA 1.548 57.467 56.287 -0.613 0.000 0.931 599 K CB -0.233 31.830 32.500 -0.728 0.000 0.714 599 K HN 0.128 nan 8.250 nan 0.000 0.440 600 Y N 1.726 121.923 120.300 -0.172 0.000 2.181 600 Y HA -0.221 4.330 4.550 0.002 0.000 0.288 600 Y C 2.163 178.000 175.900 -0.105 0.000 1.146 600 Y CA 2.289 60.336 58.100 -0.089 0.000 1.164 600 Y CB -0.458 37.960 38.460 -0.070 0.000 0.982 600 Y HN 0.079 nan 8.280 nan 0.000 0.515 601 T N 0.929 115.465 114.554 -0.030 0.000 2.708 601 T HA -0.201 4.150 4.350 0.003 0.000 0.266 601 T C 1.771 176.380 174.700 -0.153 0.000 1.037 601 T CA 1.540 63.591 62.100 -0.081 0.000 1.146 601 T CB -0.653 68.234 68.868 0.033 0.000 0.865 601 T HN 0.295 nan 8.240 nan 0.000 0.435 602 L N 0.197 121.268 121.223 -0.253 0.000 2.056 602 L HA 0.114 4.455 4.340 0.003 0.000 0.207 602 L C 1.436 178.003 176.870 -0.504 0.000 1.078 602 L CA 1.821 56.402 54.840 -0.431 0.000 0.749 602 L CB -0.587 41.012 42.059 -0.767 0.000 0.901 602 L HN 0.178 nan 8.230 nan 0.000 0.433 603 F N -1.402 118.449 119.950 -0.164 0.000 2.721 603 F HA 0.244 4.772 4.527 0.002 0.000 0.301 603 F C 1.992 177.640 175.800 -0.253 0.000 1.096 603 F CA 0.162 58.062 58.000 -0.167 0.000 1.308 603 F CB -0.091 38.822 39.000 -0.146 0.000 1.086 603 F HN 0.167 nan 8.300 nan 0.000 0.587 604 Q N -1.114 118.505 119.800 -0.302 0.000 2.157 604 Q HA 0.318 4.660 4.340 0.003 0.000 0.235 604 Q C 1.521 177.218 176.000 -0.506 0.000 0.803 604 Q CA 0.238 55.746 55.803 -0.493 0.000 0.967 604 Q CB 1.220 29.389 28.738 -0.947 0.000 1.150 604 Q HN 0.391 nan 8.270 nan 0.000 0.482 605 I N -1.325 118.956 120.570 -0.481 0.000 3.673 605 I HA 0.074 4.246 4.170 0.003 0.000 0.281 605 I C 0.240 175.994 176.117 -0.604 0.000 1.182 605 I CA 0.501 61.465 61.300 -0.559 0.000 1.391 605 I CB 0.644 38.228 38.000 -0.693 0.000 1.383 605 I HN 0.002 nan 8.210 nan 0.000 0.456 606 F N 0.410 120.286 119.950 -0.123 0.000 2.850 606 F HA 0.287 4.817 4.527 0.005 0.000 0.306 606 F C 1.899 177.646 175.800 -0.089 0.000 1.162 606 F CA -0.186 57.756 58.000 -0.097 0.000 1.327 606 F CB 0.092 39.031 39.000 -0.102 0.000 0.953 606 F HN -0.145 nan 8.300 nan 0.000 0.507 607 S N 0.435 116.155 115.700 0.032 0.000 2.348 607 S HA -0.039 4.433 4.470 0.003 0.000 0.219 607 S C 1.101 175.731 174.600 0.050 0.000 1.033 607 S CA 0.660 58.890 58.200 0.051 0.000 0.974 607 S CB 0.002 63.229 63.200 0.045 0.000 0.868 607 S HN 0.280 nan 8.310 nan 0.000 0.459 608 K N 1.917 122.333 120.400 0.026 0.000 2.292 608 K HA 0.285 4.606 4.320 0.003 0.000 0.270 608 K C -0.965 175.660 176.600 0.041 0.000 1.062 608 K CA -0.474 55.828 56.287 0.025 0.000 0.916 608 K CB 0.338 32.841 32.500 0.005 0.000 1.166 608 K HN 0.248 nan 8.250 nan 0.000 0.458 609 I N 6.071 126.670 120.570 0.049 0.000 2.357 609 I HA -0.051 4.120 4.170 0.003 0.000 0.300 609 I C 0.917 177.052 176.117 0.031 0.000 1.159 609 I CA 0.186 61.520 61.300 0.058 0.000 1.339 609 I CB -0.036 37.985 38.000 0.036 0.000 1.458 609 I HN 0.747 nan 8.210 nan 0.000 0.577 610 D N 5.142 125.561 120.400 0.032 0.000 2.349 610 D HA -0.101 4.540 4.640 0.003 0.000 0.215 610 D C 0.957 177.261 176.300 0.007 0.000 1.016 610 D CA 0.209 54.217 54.000 0.014 0.000 0.870 610 D CB 0.424 41.229 40.800 0.009 0.000 0.917 610 D HN 0.406 nan 8.370 nan 0.000 0.524 611 R N 1.100 121.610 120.500 0.018 0.000 2.585 611 R HA 0.209 4.551 4.340 0.003 0.000 0.278 611 R C -2.028 174.266 176.300 -0.011 0.000 1.663 611 R CA -1.207 54.893 56.100 0.000 0.000 1.592 611 R CB 1.292 31.598 30.300 0.010 0.000 1.200 611 R HN -0.117 nan 8.270 nan 0.000 0.611 612 P HA -0.161 nan 4.420 nan 0.000 0.226 612 P C 0.494 177.765 177.300 -0.048 0.000 1.153 612 P CA 0.950 64.030 63.100 -0.034 0.000 0.777 612 P CB 0.371 32.053 31.700 -0.031 0.000 0.794 613 E N 0.181 120.350 120.200 -0.052 0.000 2.482 613 E HA 0.087 4.439 4.350 0.003 0.000 0.196 613 E C 0.489 177.048 176.600 -0.068 0.000 1.047 613 E CA 0.044 56.406 56.400 -0.064 0.000 0.869 613 E CB -0.196 29.457 29.700 -0.078 0.000 0.836 613 E HN 0.093 nan 8.360 nan 0.000 0.520 614 A N 0.876 123.660 122.820 -0.059 0.000 2.340 614 A HA 0.524 4.846 4.320 0.003 0.000 0.331 614 A C -0.138 177.402 177.584 -0.074 0.000 1.140 614 A CA -0.608 51.395 52.037 -0.057 0.000 0.801 614 A CB 1.472 20.454 19.000 -0.031 0.000 1.234 614 A HN 0.091 nan 8.150 nan 0.000 0.469 615 S N 0.043 115.695 115.700 -0.080 0.000 2.593 615 S HA 0.421 4.893 4.470 0.003 0.000 0.269 615 S C 0.145 174.661 174.600 -0.140 0.000 1.334 615 S CA -0.165 57.968 58.200 -0.112 0.000 1.015 615 S CB 0.387 63.527 63.200 -0.099 0.000 0.912 615 S HN 0.593 nan 8.310 nan 0.000 0.541 616 R N 1.297 121.656 120.500 -0.236 0.000 2.439 616 R HA 0.618 4.959 4.340 0.003 0.000 0.310 616 R C -1.034 175.111 176.300 -0.259 0.000 0.955 616 R CA -0.225 55.645 56.100 -0.384 0.000 0.853 616 R CB 1.140 30.862 30.300 -0.963 0.000 1.171 616 R HN 0.492 nan 8.270 nan 0.000 0.449 617 I N 1.569 122.082 120.570 -0.096 0.000 2.619 617 I HA 0.518 4.690 4.170 0.003 0.000 0.292 617 I C -0.628 175.515 176.117 0.044 0.000 1.100 617 I CA -1.010 60.270 61.300 -0.032 0.000 1.043 617 I CB 2.344 40.326 38.000 -0.030 0.000 1.239 617 I HN 0.614 nan 8.210 nan 0.000 0.420 618 A N 6.229 129.084 122.820 0.058 0.000 2.291 618 A HA 0.672 4.994 4.320 0.003 0.000 0.311 618 A C -1.118 176.506 177.584 0.067 0.000 1.224 618 A CA -0.441 51.645 52.037 0.083 0.000 0.821 618 A CB 1.006 20.078 19.000 0.121 0.000 1.172 618 A HN 0.590 nan 8.150 nan 0.000 0.494 619 L N 3.643 124.885 121.223 0.031 0.000 2.282 619 L HA 0.459 4.801 4.340 0.003 0.000 0.287 619 L C -0.693 176.285 176.870 0.180 0.000 1.075 619 L CA -0.480 54.418 54.840 0.097 0.000 0.839 619 L CB 0.833 42.918 42.059 0.043 0.000 1.219 619 L HN 0.621 nan 8.230 nan 0.000 0.434 620 L N 6.480 127.816 121.223 0.188 0.000 2.282 620 L HA 0.392 4.734 4.340 0.003 0.000 0.287 620 L C -0.812 176.212 176.870 0.257 0.000 1.075 620 L CA 0.092 55.061 54.840 0.215 0.000 0.839 620 L CB 0.371 42.530 42.059 0.165 0.000 1.219 620 L HN 0.492 nan 8.230 nan 0.000 0.434 621 L N 6.504 127.915 121.223 0.313 0.000 2.334 621 L HA 0.379 4.720 4.340 0.003 0.000 0.286 621 L C -0.098 176.942 176.870 0.283 0.000 1.108 621 L CA 0.114 55.112 54.840 0.262 0.000 0.875 621 L CB 0.142 42.355 42.059 0.256 0.000 1.246 621 L HN 0.595 nan 8.230 nan 0.000 0.439 622 M N 2.485 122.226 119.600 0.235 0.000 2.300 622 M HA 0.537 5.019 4.480 0.003 0.000 0.348 622 M C 0.465 176.853 176.300 0.147 0.000 1.151 622 M CA -0.095 55.343 55.300 0.229 0.000 1.046 622 M CB 2.054 34.786 32.600 0.220 0.000 1.647 622 M HN 0.562 nan 8.290 nan 0.000 0.451 623 A N 1.105 124.001 122.820 0.127 0.000 2.671 623 A HA 0.480 4.801 4.320 0.003 0.000 0.265 623 A C 0.173 177.824 177.584 0.112 0.000 1.148 623 A CA 0.008 52.108 52.037 0.105 0.000 0.977 623 A CB 0.353 19.405 19.000 0.086 0.000 1.242 623 A HN 0.803 nan 8.150 nan 0.000 0.591 624 S N -1.047 114.722 115.700 0.114 0.000 2.776 624 S HA 0.697 5.169 4.470 0.003 0.000 0.292 624 S C -1.257 173.405 174.600 0.104 0.000 1.187 624 S CA -0.726 57.541 58.200 0.112 0.000 0.834 624 S CB 0.985 64.224 63.200 0.065 0.000 1.199 624 S HN 0.199 nan 8.310 nan 0.000 0.514 625 Q N 0.914 120.767 119.800 0.087 0.000 2.310 625 Q HA 0.379 4.720 4.340 0.003 0.000 0.270 625 Q C -0.925 175.105 176.000 0.049 0.000 1.025 625 Q CA -0.568 55.266 55.803 0.052 0.000 0.772 625 Q CB 2.214 30.974 28.738 0.037 0.000 1.253 625 Q HN 0.790 nan 8.270 nan 0.000 0.450 626 E N 2.192 122.417 120.200 0.041 0.000 2.374 626 E HA 0.343 4.695 4.350 0.003 0.000 0.260 626 E C -2.288 174.329 176.600 0.028 0.000 1.101 626 E CA -1.986 54.444 56.400 0.050 0.000 0.907 626 E CB 0.085 29.825 29.700 0.068 0.000 1.014 626 E HN 0.156 nan 8.360 nan 0.000 0.427 627 P HA -0.024 nan 4.420 nan 0.000 0.265 627 P C -0.139 177.174 177.300 0.021 0.000 1.193 627 P CA 0.014 63.130 63.100 0.027 0.000 0.765 627 P CB 0.597 32.317 31.700 0.033 0.000 0.823 628 Q N 2.524 122.330 119.800 0.011 0.000 2.217 628 Q HA -0.244 4.097 4.340 0.003 0.000 0.209 628 Q C 1.927 177.938 176.000 0.019 0.000 0.988 628 Q CA 1.749 57.555 55.803 0.005 0.000 0.878 628 Q CB -0.576 28.163 28.738 0.002 0.000 0.909 628 Q HN 0.497 nan 8.270 nan 0.000 0.424 629 R N -0.464 120.052 120.500 0.025 0.000 2.293 629 R HA -0.066 4.276 4.340 0.003 0.000 0.219 629 R C 1.308 177.636 176.300 0.048 0.000 1.091 629 R CA 1.469 57.588 56.100 0.033 0.000 1.004 629 R CB -0.256 30.062 30.300 0.031 0.000 0.865 629 R HN 0.288 nan 8.270 nan 0.000 0.469 630 M N 0.403 120.036 119.600 0.056 0.000 2.371 630 M HA 0.167 4.649 4.480 0.003 0.000 0.246 630 M C 0.569 176.935 176.300 0.109 0.000 1.103 630 M CA 0.236 55.587 55.300 0.085 0.000 1.010 630 M CB 0.993 33.647 32.600 0.089 0.000 1.457 630 M HN 0.055 nan 8.290 nan 0.000 0.486 631 S N 0.077 115.824 115.700 0.078 0.000 2.577 631 S HA 0.187 4.659 4.470 0.003 0.000 0.219 631 S C 1.518 176.176 174.600 0.096 0.000 0.962 631 S CA -0.234 58.023 58.200 0.095 0.000 0.921 631 S CB -0.043 63.161 63.200 0.006 0.000 0.789 631 S HN 0.419 nan 8.310 nan 0.000 0.497 632 R N 2.282 122.819 120.500 0.063 0.000 2.103 632 R HA -0.035 4.306 4.340 0.003 0.000 0.242 632 R C 0.721 177.005 176.300 -0.026 0.000 1.142 632 R CA 1.269 57.385 56.100 0.026 0.000 0.960 632 R CB -0.222 30.091 30.300 0.022 0.000 0.858 632 R HN 0.265 nan 8.270 nan 0.000 0.439 633 N N -0.213 118.428 118.700 -0.098 0.000 2.235 633 N HA -0.006 4.735 4.740 0.003 0.000 0.209 633 N C 0.749 175.947 175.510 -0.520 0.000 1.122 633 N CA -0.009 52.797 53.050 -0.406 0.000 0.845 633 N CB 0.081 38.111 38.487 -0.762 0.000 1.004 633 N HN 0.088 nan 8.380 nan 0.000 0.499 634 F N 1.653 121.468 119.950 -0.225 0.000 2.043 634 F HA -0.263 4.265 4.527 0.002 0.000 0.297 634 F C 1.962 177.716 175.800 -0.078 0.000 1.121 634 F CA 1.474 59.433 58.000 -0.069 0.000 1.199 634 F CB -0.344 38.661 39.000 0.007 0.000 0.968 634 F HN -0.145 nan 8.300 nan 0.000 0.478 635 V N 1.046 120.918 119.914 -0.071 0.000 2.392 635 V HA -0.288 3.833 4.120 0.003 0.000 0.249 635 V C 2.600 178.573 176.094 -0.202 0.000 1.059 635 V CA 1.976 64.193 62.300 -0.139 0.000 1.051 635 V CB -0.697 31.130 31.823 0.007 0.000 0.658 635 V HN 0.285 nan 8.190 nan 0.000 0.455 636 R N -0.878 119.482 120.500 -0.232 0.000 2.092 636 R HA -0.108 4.234 4.340 0.003 0.000 0.231 636 R C 2.168 178.379 176.300 -0.147 0.000 1.119 636 R CA 1.400 57.380 56.100 -0.201 0.000 0.970 636 R CB -0.784 29.376 30.300 -0.233 0.000 0.864 636 R HN 0.543 nan 8.270 nan 0.000 0.440 637 Y N 0.214 120.434 120.300 -0.133 0.000 2.263 637 Y HA -0.072 4.480 4.550 0.004 0.000 0.292 637 Y C 2.521 178.271 175.900 -0.250 0.000 1.130 637 Y CA 0.041 58.034 58.100 -0.179 0.000 1.179 637 Y CB -0.954 37.412 38.460 -0.158 0.000 0.998 637 Y HN -0.255 nan 8.280 nan 0.000 0.532 638 V N 0.098 119.886 119.914 -0.210 0.000 2.358 638 V HA -0.286 3.835 4.120 0.003 0.000 0.246 638 V C 2.102 178.113 176.094 -0.139 0.000 1.047 638 V CA 1.881 64.037 62.300 -0.241 0.000 1.035 638 V CB -0.642 30.945 31.823 -0.393 0.000 0.658 638 V HN 0.413 nan 8.190 nan 0.000 0.452 639 Q N 0.023 119.751 119.800 -0.119 0.000 2.167 639 Q HA -0.084 4.258 4.340 0.003 0.000 0.202 639 Q C 2.394 178.356 176.000 -0.063 0.000 0.970 639 Q CA 1.443 57.200 55.803 -0.076 0.000 0.855 639 Q CB -0.469 28.233 28.738 -0.061 0.000 0.911 639 Q HN 0.714 nan 8.270 nan 0.000 0.438 640 G N 1.035 109.800 108.800 -0.058 0.000 2.422 640 G HA2 -0.212 3.750 3.960 0.003 0.000 0.218 640 G HA3 -0.212 3.750 3.960 0.003 0.000 0.218 640 G C 1.404 176.242 174.900 -0.104 0.000 1.146 640 G CA 0.448 45.509 45.100 -0.066 0.000 0.769 640 G HN 0.161 nan 8.290 nan 0.000 0.547 641 L N 0.173 121.328 121.223 -0.114 0.000 2.056 641 L HA -0.029 4.313 4.340 0.003 0.000 0.207 641 L C 2.868 179.673 176.870 -0.107 0.000 1.078 641 L CA 1.264 56.035 54.840 -0.116 0.000 0.749 641 L CB -0.314 41.686 42.059 -0.098 0.000 0.901 641 L HN 0.142 nan 8.230 nan 0.000 0.433 642 K N 1.322 121.670 120.400 -0.087 0.000 2.063 642 K HA -0.218 4.104 4.320 0.003 0.000 0.208 642 K C 1.914 178.471 176.600 -0.071 0.000 1.048 642 K CA 1.651 57.894 56.287 -0.073 0.000 0.928 642 K CB -0.007 32.459 32.500 -0.057 0.000 0.713 642 K HN 0.247 nan 8.250 nan 0.000 0.442 643 K N 0.328 120.689 120.400 -0.065 0.000 2.362 643 K HA -0.037 4.285 4.320 0.003 0.000 0.200 643 K C 1.497 178.058 176.600 -0.065 0.000 1.046 643 K CA 0.855 57.109 56.287 -0.054 0.000 0.952 643 K CB 0.149 32.627 32.500 -0.037 0.000 0.753 643 K HN 0.077 nan 8.250 nan 0.000 0.466 644 K N 0.413 120.759 120.400 -0.090 0.000 2.399 644 K HA 0.065 4.387 4.320 0.003 0.000 0.204 644 K C -0.253 176.254 176.600 -0.155 0.000 1.023 644 K CA -0.097 56.124 56.287 -0.109 0.000 1.127 644 K CB 0.626 33.059 32.500 -0.112 0.000 0.856 644 K HN -0.175 nan 8.250 nan 0.000 0.514 645 K N 0.707 121.026 120.400 -0.135 0.000 3.069 645 K HA -0.137 4.184 4.320 0.003 0.000 0.267 645 K C -1.104 175.369 176.600 -0.212 0.000 1.082 645 K CA 0.280 56.480 56.287 -0.144 0.000 0.782 645 K CB -1.878 30.544 32.500 -0.129 0.000 1.230 645 K HN -0.026 nan 8.250 nan 0.000 0.488 646 V N 2.331 122.103 119.914 -0.236 0.000 2.353 646 V HA 0.298 4.419 4.120 0.003 0.000 0.264 646 V C 0.892 176.892 176.094 -0.157 0.000 1.049 646 V CA -0.474 61.640 62.300 -0.310 0.000 0.896 646 V CB 0.736 32.363 31.823 -0.327 0.000 1.025 646 V HN 0.204 nan 8.190 nan 0.000 0.475 647 I N 5.522 126.018 120.570 -0.124 0.000 2.471 647 I HA 0.191 4.363 4.170 0.003 0.000 0.286 647 I C -0.096 176.025 176.117 0.007 0.000 1.079 647 I CA -0.037 61.241 61.300 -0.037 0.000 1.398 647 I CB 1.206 39.199 38.000 -0.012 0.000 1.403 647 I HN 0.261 nan 8.210 nan 0.000 0.530 648 V N 8.171 128.106 119.914 0.034 0.000 2.370 648 V HA 0.365 4.486 4.120 0.003 0.000 0.283 648 V C 0.153 176.314 176.094 0.111 0.000 1.023 648 V CA -0.403 61.935 62.300 0.063 0.000 0.857 648 V CB 1.435 33.282 31.823 0.039 0.000 0.985 648 V HN 0.471 nan 8.190 nan 0.000 0.443 649 I N 8.172 128.830 120.570 0.148 0.000 2.388 649 I HA 0.328 4.500 4.170 0.003 0.000 0.281 649 I C -2.288 173.957 176.117 0.212 0.000 1.046 649 I CA -1.788 59.639 61.300 0.211 0.000 1.187 649 I CB 2.026 40.194 38.000 0.282 0.000 1.351 649 I HN 0.417 nan 8.210 nan 0.000 0.472 650 P HA 0.173 nan 4.420 nan 0.000 0.286 650 P C -0.645 176.786 177.300 0.218 0.000 1.269 650 P CA -0.236 62.977 63.100 0.188 0.000 0.787 650 P CB 1.955 33.748 31.700 0.156 0.000 0.920 651 V N 4.001 124.038 119.914 0.205 0.000 2.326 651 V HA 0.424 4.546 4.120 0.003 0.000 0.281 651 V C 1.005 177.178 176.094 0.132 0.000 1.015 651 V CA -0.502 61.908 62.300 0.185 0.000 0.823 651 V CB 1.203 33.102 31.823 0.126 0.000 1.009 651 V HN 0.728 nan 8.190 nan 0.000 0.436 652 G N 5.440 114.309 108.800 0.114 0.000 2.349 652 G HA2 0.625 4.586 3.960 0.003 0.000 0.281 652 G HA3 0.625 4.586 3.960 0.003 0.000 0.281 652 G C -0.510 174.427 174.900 0.062 0.000 1.182 652 G CA -0.296 44.857 45.100 0.087 0.000 0.899 652 G HN 0.663 nan 8.290 nan 0.000 0.455 653 I N 2.739 123.346 120.570 0.061 0.000 2.382 653 I HA 0.564 4.736 4.170 0.003 0.000 0.285 653 I C 0.735 176.887 176.117 0.057 0.000 1.007 653 I CA -0.170 61.154 61.300 0.040 0.000 1.142 653 I CB 1.127 39.142 38.000 0.026 0.000 1.289 653 I HN 0.915 nan 8.210 nan 0.000 0.453 654 G N 7.547 116.376 108.800 0.048 0.000 2.746 654 G HA2 -0.132 3.830 3.960 0.003 0.000 0.685 654 G HA3 -0.132 3.830 3.960 0.003 0.000 0.685 654 G C -2.161 172.773 174.900 0.057 0.000 1.350 654 G CA -0.626 44.512 45.100 0.064 0.000 0.837 654 G HN 0.484 nan 8.290 nan 0.000 0.564 655 P HA -0.025 nan 4.420 nan 0.000 0.229 655 P C 0.896 178.117 177.300 -0.130 0.000 1.160 655 P CA 1.417 64.483 63.100 -0.058 0.000 0.777 655 P CB -0.013 31.621 31.700 -0.110 0.000 0.814 656 H N -0.141 118.939 119.070 0.017 0.000 2.539 656 H HA 0.363 4.921 4.556 0.003 0.000 0.267 656 H C 1.043 176.385 175.328 0.023 0.000 0.982 656 H CA 0.070 56.128 56.048 0.018 0.000 1.146 656 H CB -0.324 29.449 29.762 0.019 0.000 1.382 656 H HN 0.139 nan 8.280 nan 0.000 0.577 657 A N 0.990 123.877 122.820 0.111 0.000 2.498 657 A HA -0.031 4.291 4.320 0.003 0.000 0.239 657 A C 0.668 178.284 177.584 0.053 0.000 1.068 657 A CA -0.320 51.771 52.037 0.089 0.000 0.766 657 A CB 0.038 19.084 19.000 0.078 0.000 1.003 657 A HN 0.394 nan 8.150 nan 0.000 0.497 658 N N 2.886 121.615 118.700 0.049 0.000 2.671 658 N HA 0.011 4.752 4.740 0.003 0.000 0.274 658 N C 0.886 176.396 175.510 -0.001 0.000 1.188 658 N CA -0.179 52.873 53.050 0.004 0.000 1.065 658 N CB -0.074 38.393 38.487 -0.033 0.000 1.415 658 N HN 0.601 nan 8.380 nan 0.000 0.511 659 L N 1.619 122.842 121.223 0.001 0.000 2.131 659 L HA -0.163 4.179 4.340 0.003 0.000 0.210 659 L C 2.070 178.939 176.870 -0.003 0.000 1.092 659 L CA 1.336 56.178 54.840 0.004 0.000 0.759 659 L CB -0.614 41.443 42.059 -0.003 0.000 0.903 659 L HN 0.412 nan 8.230 nan 0.000 0.435 660 K N 0.274 120.660 120.400 -0.023 0.000 2.057 660 K HA -0.178 4.144 4.320 0.003 0.000 0.207 660 K C 2.093 178.679 176.600 -0.023 0.000 1.049 660 K CA 1.427 57.698 56.287 -0.026 0.000 0.931 660 K CB -0.059 32.414 32.500 -0.045 0.000 0.714 660 K HN 0.342 nan 8.250 nan 0.000 0.440 661 Q N -0.283 119.467 119.800 -0.084 0.000 2.123 661 Q HA -0.040 4.302 4.340 0.003 0.000 0.199 661 Q C 2.154 178.232 176.000 0.130 0.000 0.966 661 Q CA 1.396 57.141 55.803 -0.095 0.000 0.845 661 Q CB -0.073 28.396 28.738 -0.448 0.000 0.907 661 Q HN 0.350 nan 8.270 nan 0.000 0.439 662 I N 0.428 121.048 120.570 0.083 0.000 2.208 662 I HA -0.287 3.885 4.170 0.003 0.000 0.245 662 I C 2.220 178.388 176.117 0.085 0.000 1.097 662 I CA 0.978 62.339 61.300 0.102 0.000 1.363 662 I CB -0.129 37.912 38.000 0.068 0.000 1.051 662 I HN 0.088 nan 8.210 nan 0.000 0.413 663 R N 0.682 121.217 120.500 0.058 0.000 2.096 663 R HA -0.051 4.291 4.340 0.003 0.000 0.235 663 R C 2.154 178.495 176.300 0.068 0.000 1.127 663 R CA 1.185 57.312 56.100 0.044 0.000 0.968 663 R CB -0.888 29.427 30.300 0.024 0.000 0.861 663 R HN 0.334 nan 8.270 nan 0.000 0.440 664 L N -0.312 120.979 121.223 0.113 0.000 2.083 664 L HA -0.136 4.205 4.340 0.003 0.000 0.209 664 L C 2.102 179.050 176.870 0.130 0.000 1.083 664 L CA 1.172 56.100 54.840 0.146 0.000 0.752 664 L CB -0.318 41.900 42.059 0.265 0.000 0.899 664 L HN 0.161 nan 8.230 nan 0.000 0.433 665 I N -0.430 120.237 120.570 0.162 0.000 2.179 665 I HA -0.293 3.879 4.170 0.003 0.000 0.242 665 I C 2.427 178.577 176.117 0.054 0.000 1.088 665 I CA 1.338 62.697 61.300 0.099 0.000 1.357 665 I CB -0.289 37.794 38.000 0.139 0.000 1.051 665 I HN 0.279 nan 8.210 nan 0.000 0.409 666 E N 0.759 120.989 120.200 0.050 0.000 2.118 666 E HA -0.298 4.054 4.350 0.003 0.000 0.195 666 E C 2.142 178.752 176.600 0.015 0.000 0.992 666 E CA 1.208 57.620 56.400 0.020 0.000 0.804 666 E CB -0.133 29.566 29.700 -0.001 0.000 0.741 666 E HN 0.381 nan 8.360 nan 0.000 0.458 667 K N 0.653 121.066 120.400 0.022 0.000 2.147 667 K HA -0.188 4.134 4.320 0.003 0.000 0.205 667 K C 2.043 178.648 176.600 0.009 0.000 1.049 667 K CA 1.003 57.299 56.287 0.015 0.000 0.936 667 K CB 0.207 32.721 32.500 0.022 0.000 0.722 667 K HN -0.016 nan 8.250 nan 0.000 0.446 668 Q N -0.178 119.627 119.800 0.008 0.000 2.124 668 Q HA 0.004 4.346 4.340 0.003 0.000 0.202 668 Q C 0.346 176.341 176.000 -0.008 0.000 0.977 668 Q CA 1.233 57.032 55.803 -0.007 0.000 0.850 668 Q CB 0.087 28.811 28.738 -0.023 0.000 0.901 668 Q HN 0.360 nan 8.270 nan 0.000 0.429 669 A N 0.180 123.000 122.820 -0.000 0.000 2.547 669 A HA 0.461 4.783 4.320 0.003 0.000 0.297 669 A C -2.101 175.492 177.584 0.016 0.000 1.056 669 A CA -1.220 50.818 52.037 0.002 0.000 0.688 669 A CB 1.307 20.304 19.000 -0.006 0.000 1.282 669 A HN -0.132 nan 8.150 nan 0.000 0.400 670 P HA -0.198 nan 4.420 nan 0.000 0.216 670 P C 0.622 177.963 177.300 0.067 0.000 1.150 670 P CA 1.666 64.785 63.100 0.031 0.000 0.843 670 P CB 0.294 32.009 31.700 0.024 0.000 0.787 671 E N -0.550 119.695 120.200 0.075 0.000 2.347 671 E HA -0.055 4.297 4.350 0.003 0.000 0.196 671 E C 0.449 177.166 176.600 0.196 0.000 1.008 671 E CA 0.274 56.762 56.400 0.147 0.000 0.852 671 E CB -0.890 28.851 29.700 0.068 0.000 0.783 671 E HN 0.254 nan 8.360 nan 0.000 0.505 672 N N 2.262 121.025 118.700 0.104 0.000 2.410 672 N HA -0.003 4.739 4.740 0.003 0.000 0.281 672 N C -0.671 174.869 175.510 0.051 0.000 1.241 672 N CA 0.356 53.459 53.050 0.089 0.000 0.998 672 N CB 0.188 38.703 38.487 0.048 0.000 1.376 672 N HN 0.082 nan 8.380 nan 0.000 0.490 673 K N 1.039 121.462 120.400 0.040 0.000 2.185 673 K HA 0.624 4.946 4.320 0.003 0.000 0.269 673 K C -0.701 175.774 176.600 -0.209 0.000 0.987 673 K CA -0.732 55.441 56.287 -0.189 0.000 0.865 673 K CB 1.026 33.206 32.500 -0.534 0.000 1.090 673 K HN 0.378 nan 8.250 nan 0.000 0.450 674 A N 3.737 126.388 122.820 -0.283 0.000 2.303 674 A HA 0.631 4.953 4.320 0.003 0.000 0.317 674 A C -1.270 176.039 177.584 -0.459 0.000 1.149 674 A CA -0.561 51.363 52.037 -0.187 0.000 0.822 674 A CB 0.215 19.164 19.000 -0.084 0.000 1.131 674 A HN 0.640 nan 8.150 nan 0.000 0.493 675 F N 1.411 121.344 119.950 -0.027 0.000 2.496 675 F HA 0.426 4.955 4.527 0.003 0.000 0.341 675 F C -0.211 175.579 175.800 -0.017 0.000 1.134 675 F CA -0.539 57.443 58.000 -0.030 0.000 0.968 675 F CB 2.187 41.174 39.000 -0.021 0.000 1.205 675 F HN 0.234 nan 8.300 nan 0.000 0.436 676 V N 5.619 125.583 119.914 0.083 0.000 2.333 676 V HA 0.441 4.563 4.120 0.003 0.000 0.274 676 V C -0.357 175.768 176.094 0.051 0.000 1.028 676 V CA -0.496 61.837 62.300 0.054 0.000 0.851 676 V CB 0.998 32.829 31.823 0.014 0.000 1.000 676 V HN 0.428 nan 8.190 nan 0.000 0.456 677 L N 3.447 124.695 121.223 0.042 0.000 2.333 677 L HA 0.521 4.863 4.340 0.003 0.000 0.269 677 L C 1.275 178.152 176.870 0.012 0.000 1.010 677 L CA 0.347 55.198 54.840 0.019 0.000 0.818 677 L CB 1.895 43.948 42.059 -0.010 0.000 1.306 677 L HN 0.497 nan 8.230 nan 0.000 0.430 678 S N -0.468 115.236 115.700 0.006 0.000 2.436 678 S HA 0.068 4.540 4.470 0.003 0.000 0.228 678 S C 0.492 175.097 174.600 0.009 0.000 1.014 678 S CA 0.845 59.049 58.200 0.008 0.000 0.950 678 S CB -0.067 63.135 63.200 0.005 0.000 0.784 678 S HN 0.820 nan 8.310 nan 0.000 0.504 679 S N -0.901 114.797 115.700 -0.003 0.000 2.636 679 S HA 0.264 4.736 4.470 0.003 0.000 0.266 679 S C 0.708 175.288 174.600 -0.033 0.000 1.147 679 S CA -0.278 57.919 58.200 -0.005 0.000 0.815 679 S CB 0.909 64.109 63.200 -0.000 0.000 1.119 679 S HN 0.229 nan 8.310 nan 0.000 0.470 680 V N -1.147 118.747 119.914 -0.033 0.000 2.720 680 V HA -0.015 4.106 4.120 0.003 0.000 0.256 680 V C 1.443 177.495 176.094 -0.070 0.000 1.082 680 V CA 2.044 64.303 62.300 -0.068 0.000 1.101 680 V CB -1.176 30.623 31.823 -0.041 0.000 0.693 680 V HN 0.803 nan 8.190 nan 0.000 0.479 681 D N 0.880 121.255 120.400 -0.041 0.000 2.310 681 D HA -0.089 4.552 4.640 0.003 0.000 0.212 681 D C 2.024 178.302 176.300 -0.036 0.000 0.965 681 D CA 1.301 55.282 54.000 -0.032 0.000 0.879 681 D CB -0.056 40.732 40.800 -0.019 0.000 0.921 681 D HN 0.698 nan 8.370 nan 0.000 0.510 682 E N -0.150 120.020 120.200 -0.050 0.000 2.474 682 E HA 0.084 4.435 4.350 0.003 0.000 0.194 682 E C 2.028 178.582 176.600 -0.077 0.000 1.041 682 E CA -0.201 56.172 56.400 -0.045 0.000 0.874 682 E CB 0.340 30.021 29.700 -0.032 0.000 0.914 682 E HN 0.260 nan 8.360 nan 0.000 0.498 683 L N 1.170 122.304 121.223 -0.149 0.000 2.012 683 L HA -0.222 4.119 4.340 0.003 0.000 0.210 683 L C 2.666 179.520 176.870 -0.027 0.000 1.073 683 L CA 1.523 56.187 54.840 -0.293 0.000 0.748 683 L CB -0.323 41.374 42.059 -0.603 0.000 0.891 683 L HN 0.168 nan 8.230 nan 0.000 0.431 684 E N -0.077 120.153 120.200 0.050 0.000 2.160 684 E HA -0.282 4.070 4.350 0.003 0.000 0.195 684 E C 2.165 178.793 176.600 0.047 0.000 0.991 684 E CA 1.244 57.702 56.400 0.096 0.000 0.810 684 E CB 0.049 29.777 29.700 0.048 0.000 0.742 684 E HN 0.519 nan 8.360 nan 0.000 0.466 685 Q N -0.261 119.548 119.800 0.015 0.000 2.124 685 Q HA -0.145 4.197 4.340 0.003 0.000 0.202 685 Q C 1.793 177.802 176.000 0.015 0.000 0.977 685 Q CA 1.353 57.159 55.803 0.005 0.000 0.850 685 Q CB 0.105 28.843 28.738 -0.000 0.000 0.901 685 Q HN 0.368 nan 8.270 nan 0.000 0.429 686 Q N -0.539 119.276 119.800 0.025 0.000 2.282 686 Q HA 0.086 4.427 4.340 0.003 0.000 0.206 686 Q C 1.608 177.642 176.000 0.057 0.000 0.878 686 Q CA -0.303 55.519 55.803 0.032 0.000 0.944 686 Q CB 0.425 29.176 28.738 0.021 0.000 1.100 686 Q HN 0.213 nan 8.270 nan 0.000 0.509 687 R N 1.583 122.171 120.500 0.147 0.000 2.097 687 R HA -0.199 4.143 4.340 0.003 0.000 0.236 687 R C 0.711 177.068 176.300 0.095 0.000 1.135 687 R CA 2.040 58.277 56.100 0.230 0.000 0.934 687 R CB 0.004 30.424 30.300 0.201 0.000 0.846 687 R HN 0.203 nan 8.270 nan 0.000 0.431 688 D N 0.275 120.674 120.400 -0.001 0.000 2.178 688 D HA -0.164 4.478 4.640 0.003 0.000 0.201 688 D C 1.782 178.154 176.300 0.119 0.000 0.980 688 D CA 1.040 55.013 54.000 -0.045 0.000 0.842 688 D CB -0.247 40.284 40.800 -0.448 0.000 0.948 688 D HN 0.492 nan 8.370 nan 0.000 0.472 689 E N 0.355 120.602 120.200 0.079 0.000 2.077 689 E HA -0.137 4.214 4.350 0.003 0.000 0.193 689 E C 2.269 178.962 176.600 0.154 0.000 0.989 689 E CA 0.565 57.050 56.400 0.141 0.000 0.800 689 E CB -0.030 29.753 29.700 0.140 0.000 0.746 689 E HN 0.236 nan 8.360 nan 0.000 0.452 690 I N 0.507 121.073 120.570 -0.006 0.000 2.179 690 I HA -0.261 3.910 4.170 0.003 0.000 0.242 690 I C 2.412 178.594 176.117 0.108 0.000 1.088 690 I CA 0.727 61.950 61.300 -0.129 0.000 1.357 690 I CB -0.184 37.646 38.000 -0.283 0.000 1.051 690 I HN 0.065 nan 8.210 nan 0.000 0.409 691 V N 0.188 120.194 119.914 0.154 0.000 2.343 691 V HA -0.276 3.846 4.120 0.003 0.000 0.247 691 V C 2.535 178.723 176.094 0.157 0.000 1.051 691 V CA 2.156 64.557 62.300 0.168 0.000 1.036 691 V CB -0.625 31.365 31.823 0.277 0.000 0.654 691 V HN 0.376 nan 8.190 nan 0.000 0.451 692 S N -1.144 114.714 115.700 0.264 0.000 2.359 692 S HA -0.248 4.223 4.470 0.003 0.000 0.224 692 S C 1.852 176.549 174.600 0.163 0.000 1.035 692 S CA 2.026 60.353 58.200 0.212 0.000 1.018 692 S CB -0.494 62.883 63.200 0.296 0.000 0.876 692 S HN 0.684 nan 8.310 nan 0.000 0.448 693 Y N 3.173 123.550 120.300 0.127 0.000 2.097 693 Y HA -0.209 4.343 4.550 0.003 0.000 0.282 693 Y C 1.993 177.947 175.900 0.090 0.000 1.152 693 Y CA 1.744 59.925 58.100 0.136 0.000 1.136 693 Y CB -0.584 38.021 38.460 0.241 0.000 0.975 693 Y HN 0.281 nan 8.280 nan 0.000 0.498 694 L N -1.276 119.978 121.223 0.051 0.000 2.109 694 L HA -0.022 4.320 4.340 0.003 0.000 0.207 694 L C 2.445 179.252 176.870 -0.106 0.000 1.086 694 L CA 1.727 56.529 54.840 -0.064 0.000 0.760 694 L CB -2.009 40.081 42.059 0.051 0.000 0.910 694 L HN 0.349 nan 8.230 nan 0.000 0.437 695 c N 0.872 119.431 118.600 -0.069 0.000 2.429 695 c HA -0.178 4.394 4.570 0.003 0.000 0.277 695 c C 2.577 176.609 174.090 -0.097 0.000 1.262 695 c CA 1.268 57.545 56.329 -0.086 0.000 1.733 695 c CB -1.091 41.355 42.510 -0.107 0.000 2.010 695 c HN 0.836 nan 8.230 nan 0.000 0.483 696 D N -0.264 120.072 120.400 -0.108 0.000 2.218 696 D HA -0.123 4.519 4.640 0.003 0.000 0.204 696 D C 1.850 178.064 176.300 -0.143 0.000 0.976 696 D CA 1.012 54.946 54.000 -0.109 0.000 0.853 696 D CB -0.114 40.626 40.800 -0.100 0.000 0.939 696 D HN 0.321 nan 8.370 nan 0.000 0.481 697 L N 0.401 121.501 121.223 -0.206 0.000 2.217 697 L HA 0.252 4.594 4.340 0.003 0.000 0.211 697 L C 1.206 178.003 176.870 -0.122 0.000 1.107 697 L CA 0.589 55.313 54.840 -0.193 0.000 0.783 697 L CB -1.052 40.858 42.059 -0.247 0.000 0.919 697 L HN 0.035 nan 8.230 nan 0.000 0.442 698 A N -0.475 122.284 122.820 -0.101 0.000 2.322 698 A HA 0.530 4.852 4.320 0.003 0.000 0.269 698 A C -2.236 175.315 177.584 -0.055 0.000 1.094 698 A CA -1.037 50.956 52.037 -0.073 0.000 0.807 698 A CB -0.365 18.600 19.000 -0.058 0.000 1.047 698 A HN 0.017 nan 8.150 nan 0.000 0.487 699 P HA 0.262 nan 4.420 nan 0.000 0.275 699 P C -0.532 176.758 177.300 -0.018 0.000 1.228 699 P CA -0.239 62.838 63.100 -0.038 0.000 0.786 699 P CB 0.604 32.276 31.700 -0.047 0.000 0.927 700 E N 0.734 120.931 120.200 -0.006 0.000 2.349 700 E HA 0.435 4.787 4.350 0.003 0.000 0.265 700 E C 0.204 176.812 176.600 0.013 0.000 1.064 700 E CA -0.745 55.671 56.400 0.026 0.000 0.886 700 E CB 0.844 30.560 29.700 0.027 0.000 1.036 700 E HN 0.449 nan 8.360 nan 0.000 0.413 701 A N 0.000 122.847 122.820 0.046 0.000 2.254 701 A HA 0.000 4.322 4.320 0.003 0.000 0.244 701 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 701 A CB 0.000 18.925 19.000 -0.124 0.000 0.831 701 A HN 0.000 nan 8.150 nan 0.000 0.486