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 2pqf_1_C DATA FIRST_RESID 496 DATA SEQUENCE PGFQKITLSS SSEEYQKVWN LFNRTLPFYF VQKIERVQNL ALWEVYQWQK DATA SEQUENCE GQXQKQNGGK AVDERQLFHG TSAIFVDAIC QQNFDWRVCG VHGTSYGKGS DATA SEQUENCE YFARDAAYSH HYSKSDTQTH TXFLARVLVG EFVRGNASFV RPPAKEGWSN DATA SEQUENCE AFYDSCVNSV SDPSIFVIFE KHQVYPEYVI QYTTS 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 496 P HA 0.000 nan 4.420 nan 0.000 0.216 496 P C 0.000 177.292 177.300 -0.013 0.000 1.155 496 P CA 0.000 63.059 63.100 -0.069 0.000 0.800 496 P CB 0.000 31.618 31.700 -0.136 0.000 0.726 497 G N 1.198 110.004 108.800 0.010 0.000 2.258 497 G HA2 -0.084 3.876 3.960 0.000 0.000 0.233 497 G HA3 -0.084 3.876 3.960 0.000 0.000 0.233 497 G C -0.016 175.014 174.900 0.217 0.000 1.006 497 G CA 0.459 45.639 45.100 0.134 0.000 0.620 497 G HN 0.913 nan 8.290 nan 0.000 0.511 498 F N -0.618 119.346 119.950 0.023 0.000 2.686 498 F HA 0.876 5.403 4.527 0.000 0.000 0.311 498 F C -0.896 174.915 175.800 0.018 0.000 1.128 498 F CA -1.547 56.467 58.000 0.025 0.000 0.946 498 F CB 1.005 40.017 39.000 0.020 0.000 1.336 498 F HN 0.101 nan 8.300 nan 0.000 0.457 499 Q N 1.152 121.037 119.800 0.141 0.000 2.397 499 Q HA 0.527 4.867 4.340 0.000 0.000 0.275 499 Q C -1.668 174.457 176.000 0.208 0.000 1.090 499 Q CA -0.989 54.846 55.803 0.053 0.000 0.809 499 Q CB 2.902 31.647 28.738 0.012 0.000 1.362 499 Q HN 0.563 nan 8.270 nan 0.000 0.431 500 K N 1.692 122.193 120.400 0.168 0.000 2.307 500 K HA 0.492 4.812 4.320 0.000 0.000 0.263 500 K C -1.018 175.638 176.600 0.094 0.000 0.973 500 K CA -0.671 55.711 56.287 0.157 0.000 0.846 500 K CB 1.075 33.684 32.500 0.181 0.000 1.100 500 K HN 0.401 nan 8.250 nan 0.000 0.438 501 I N 2.540 123.162 120.570 0.086 0.000 2.307 501 I HA 0.082 4.252 4.170 0.000 0.000 0.289 501 I C 0.148 176.321 176.117 0.094 0.000 1.021 501 I CA -0.201 61.143 61.300 0.074 0.000 1.224 501 I CB 1.480 39.517 38.000 0.062 0.000 1.376 501 I HN 0.449 nan 8.210 nan 0.000 0.470 502 T N 7.495 122.098 114.554 0.082 0.000 2.727 502 T HA 0.396 4.746 4.350 0.000 0.000 0.295 502 T C 0.445 175.206 174.700 0.101 0.000 0.915 502 T CA -0.367 61.790 62.100 0.094 0.000 1.066 502 T CB -0.237 68.675 68.868 0.073 0.000 0.891 502 T HN 0.248 nan 8.240 nan 0.000 0.516 503 L N 2.455 123.768 121.223 0.151 0.000 2.417 503 L HA 0.283 4.623 4.340 0.000 0.000 0.268 503 L C 1.195 178.120 176.870 0.092 0.000 1.158 503 L CA -0.587 54.347 54.840 0.157 0.000 0.819 503 L CB 0.575 42.781 42.059 0.245 0.000 1.112 503 L HN 0.516 nan 8.230 nan 0.000 0.458 504 S N 0.396 116.101 115.700 0.008 0.000 2.533 504 S HA 0.000 4.470 4.470 0.000 0.000 0.282 504 S C 1.282 175.673 174.600 -0.349 0.000 1.304 504 S CA -0.271 57.858 58.200 -0.118 0.000 1.063 504 S CB 0.726 63.876 63.200 -0.084 0.000 0.881 504 S HN 0.741 nan 8.310 nan 0.000 0.493 505 S N 3.526 118.828 115.700 -0.663 0.000 2.500 505 S HA -0.057 4.413 4.470 0.000 0.000 0.239 505 S C 1.558 175.735 174.600 -0.705 0.000 0.989 505 S CA 1.036 58.422 58.200 -1.356 0.000 0.951 505 S CB -0.219 62.359 63.200 -1.035 0.000 0.759 505 S HN 0.591 nan 8.310 nan 0.000 0.523 506 S N 1.446 116.926 115.700 -0.367 0.000 2.556 506 S HA 0.249 4.719 4.470 0.000 0.000 0.216 506 S C 0.742 175.275 174.600 -0.112 0.000 0.970 506 S CA -0.024 58.055 58.200 -0.202 0.000 0.912 506 S CB -0.363 62.749 63.200 -0.146 0.000 0.790 506 S HN 0.762 nan 8.310 nan 0.000 0.504 507 S N 0.759 116.406 115.700 -0.088 0.000 2.584 507 S HA 0.312 4.782 4.470 0.000 0.000 0.273 507 S C 0.919 175.548 174.600 0.048 0.000 1.311 507 S CA -0.573 57.627 58.200 -0.000 0.000 1.034 507 S CB 1.204 64.426 63.200 0.036 0.000 0.939 507 S HN 0.441 nan 8.310 nan 0.000 0.513 508 E N 1.303 121.531 120.200 0.047 0.000 2.110 508 E HA -0.261 4.089 4.350 0.000 0.000 0.193 508 E C 1.662 178.312 176.600 0.082 0.000 0.988 508 E CA 1.501 57.938 56.400 0.061 0.000 0.804 508 E CB -0.207 29.521 29.700 0.046 0.000 0.745 508 E HN 0.935 nan 8.360 nan 0.000 0.458 509 E N -0.414 119.837 120.200 0.085 0.000 2.058 509 E HA -0.248 4.102 4.350 0.000 0.000 0.194 509 E C 2.095 178.724 176.600 0.049 0.000 0.997 509 E CA 1.324 57.770 56.400 0.077 0.000 0.801 509 E CB -0.435 29.330 29.700 0.108 0.000 0.746 509 E HN 0.403 nan 8.360 nan 0.000 0.450 510 Y N 1.072 121.349 120.300 -0.038 0.000 2.114 510 Y HA -0.303 4.247 4.550 0.000 0.000 0.282 510 Y C 2.440 178.344 175.900 0.006 0.000 1.165 510 Y CA 2.071 60.143 58.100 -0.048 0.000 1.148 510 Y CB -0.002 38.437 38.460 -0.035 0.000 0.972 510 Y HN 0.113 nan 8.280 nan 0.000 0.504 511 Q N 0.661 120.641 119.800 0.299 0.000 2.170 511 Q HA -0.179 4.161 4.340 0.000 0.000 0.203 511 Q C 2.083 178.206 176.000 0.206 0.000 0.976 511 Q CA 1.628 57.595 55.803 0.274 0.000 0.858 511 Q CB -0.246 28.592 28.738 0.167 0.000 0.907 511 Q HN 0.582 nan 8.270 nan 0.000 0.433 512 K N -0.179 120.281 120.400 0.101 0.000 2.057 512 K HA -0.074 4.246 4.320 0.000 0.000 0.206 512 K C 2.180 178.792 176.600 0.019 0.000 1.050 512 K CA 1.224 57.548 56.287 0.062 0.000 0.935 512 K CB -0.010 32.510 32.500 0.032 0.000 0.715 512 K HN 0.005 nan 8.250 nan 0.000 0.439 513 V N 0.156 120.012 119.914 -0.097 0.000 2.307 513 V HA -0.230 3.890 4.120 0.000 0.000 0.245 513 V C 1.938 178.008 176.094 -0.039 0.000 1.045 513 V CA 1.673 63.873 62.300 -0.167 0.000 1.024 513 V CB -0.578 30.957 31.823 -0.480 0.000 0.651 513 V HN 0.471 nan 8.190 nan 0.000 0.449 514 W N 1.546 122.703 121.300 -0.237 0.000 2.318 514 W HA -0.245 4.415 4.660 0.000 0.000 0.313 514 W C 2.301 178.835 176.519 0.025 0.000 1.221 514 W CA 2.348 59.596 57.345 -0.161 0.000 1.266 514 W CB -0.469 28.895 29.460 -0.161 0.000 1.150 514 W HN 0.280 nan 8.180 nan 0.000 0.496 515 N N -0.094 118.745 118.700 0.231 0.000 2.104 515 N HA -0.243 4.497 4.740 0.000 0.000 0.190 515 N C 1.849 177.322 175.510 -0.061 0.000 1.024 515 N CA 1.868 54.972 53.050 0.091 0.000 0.853 515 N CB -0.576 38.029 38.487 0.196 0.000 1.008 515 N HN 0.184 nan 8.380 nan 0.000 0.424 516 L N -0.244 120.997 121.223 0.030 0.000 2.017 516 L HA -0.173 4.167 4.340 0.000 0.000 0.208 516 L C 2.156 179.063 176.870 0.062 0.000 1.073 516 L CA 1.095 55.994 54.840 0.098 0.000 0.745 516 L CB -0.472 41.712 42.059 0.207 0.000 0.894 516 L HN 0.206 nan 8.230 nan 0.000 0.432 517 F N 1.356 121.226 119.950 -0.133 0.000 2.069 517 F HA -0.310 4.217 4.527 0.000 0.000 0.298 517 F C 2.388 177.825 175.800 -0.606 0.000 1.113 517 F CA 2.196 59.931 58.000 -0.442 0.000 1.214 517 F CB -0.305 38.429 39.000 -0.443 0.000 0.978 517 F HN 0.117 nan 8.300 nan 0.000 0.474 518 N N 0.142 118.484 118.700 -0.596 0.000 2.205 518 N HA -0.197 4.543 4.740 0.000 0.000 0.186 518 N C 1.950 177.122 175.510 -0.564 0.000 1.015 518 N CA 1.185 53.770 53.050 -0.775 0.000 0.862 518 N CB -0.209 37.512 38.487 -1.276 0.000 0.986 518 N HN 0.241 nan 8.380 nan 0.000 0.429 519 R N -1.257 118.999 120.500 -0.407 0.000 2.103 519 R HA -0.122 4.218 4.340 0.000 0.000 0.242 519 R C 1.567 177.661 176.300 -0.345 0.000 1.142 519 R CA 1.993 57.920 56.100 -0.289 0.000 0.960 519 R CB -0.310 29.885 30.300 -0.175 0.000 0.858 519 R HN 0.533 nan 8.270 nan 0.000 0.439 520 T N -3.800 110.482 114.554 -0.454 0.000 2.975 520 T HA 0.241 4.591 4.350 0.000 0.000 0.257 520 T C 0.740 175.026 174.700 -0.690 0.000 1.003 520 T CA -0.217 61.599 62.100 -0.474 0.000 0.932 520 T CB 0.490 69.147 68.868 -0.353 0.000 1.087 520 T HN -0.007 nan 8.240 nan 0.000 0.512 521 L N 2.631 123.292 121.223 -0.937 0.000 2.784 521 L HA 0.396 4.736 4.340 0.000 0.000 0.241 521 L C -1.820 174.470 176.870 -0.967 0.000 1.352 521 L CA -1.908 52.243 54.840 -1.147 0.000 0.911 521 L CB 1.471 42.608 42.059 -1.537 0.000 1.227 521 L HN 0.002 nan 8.230 nan 0.000 0.501 522 P HA -0.071 nan 4.420 nan 0.000 0.229 522 P C 0.704 177.756 177.300 -0.414 0.000 1.160 522 P CA 1.009 63.678 63.100 -0.719 0.000 0.777 522 P CB 0.159 31.352 31.700 -0.845 0.000 0.814 523 F N -2.119 117.714 119.950 -0.194 0.000 2.639 523 F HA 0.297 4.824 4.527 -0.000 0.000 0.302 523 F C 0.586 176.537 175.800 0.252 0.000 1.097 523 F CA -1.179 56.827 58.000 0.010 0.000 1.294 523 F CB -0.653 38.335 39.000 -0.021 0.000 1.027 523 F HN -0.208 nan 8.300 nan 0.000 0.550 524 Y N -0.342 120.088 120.300 0.216 0.000 2.446 524 Y HA 0.403 4.953 4.550 0.000 0.000 0.338 524 Y C -0.400 175.751 175.900 0.417 0.000 1.055 524 Y CA -2.877 55.414 58.100 0.318 0.000 1.101 524 Y CB 0.898 39.543 38.460 0.307 0.000 1.221 524 Y HN -0.076 nan 8.280 nan 0.000 0.460 525 F N 2.439 122.669 119.950 0.466 0.000 2.405 525 F HA 0.555 5.082 4.527 0.000 0.000 0.355 525 F C -0.592 175.419 175.800 0.351 0.000 1.121 525 F CA -0.970 57.254 58.000 0.372 0.000 1.112 525 F CB 0.596 39.756 39.000 0.266 0.000 1.126 525 F HN 0.136 nan 8.300 nan 0.000 0.481 526 V N 8.105 127.819 119.914 -0.334 0.000 2.427 526 V HA 0.052 4.172 4.120 0.000 0.000 0.268 526 V C 0.702 176.462 176.094 -0.558 0.000 1.046 526 V CA 0.207 62.333 62.300 -0.290 0.000 0.970 526 V CB 1.035 32.787 31.823 -0.119 0.000 1.001 526 V HN 0.887 nan 8.190 nan 0.000 0.476 527 Q N 3.323 123.019 119.800 -0.174 0.000 2.354 527 Q HA 0.167 4.507 4.340 0.000 0.000 0.203 527 Q C 0.676 176.708 176.000 0.054 0.000 0.933 527 Q CA 0.662 56.474 55.803 0.014 0.000 0.901 527 Q CB 0.562 29.406 28.738 0.177 0.000 1.007 527 Q HN 0.659 nan 8.270 nan 0.000 0.495 528 K N 0.445 120.871 120.400 0.044 0.000 2.580 528 K HA 0.319 4.639 4.320 0.000 0.000 0.258 528 K C -2.022 174.603 176.600 0.042 0.000 0.936 528 K CA -0.271 56.070 56.287 0.090 0.000 0.852 528 K CB 1.308 33.849 32.500 0.070 0.000 1.329 528 K HN -0.040 nan 8.250 nan 0.000 0.430 529 I N 3.374 123.999 120.570 0.091 0.000 2.410 529 I HA 0.285 4.455 4.170 0.000 0.000 0.286 529 I C -0.588 175.593 176.117 0.107 0.000 1.009 529 I CA -0.699 60.594 61.300 -0.012 0.000 1.111 529 I CB 1.985 39.818 38.000 -0.279 0.000 1.262 529 I HN 0.506 nan 8.210 nan 0.000 0.443 530 E N 5.566 125.832 120.200 0.111 0.000 2.166 530 E HA 0.386 4.736 4.350 0.000 0.000 0.275 530 E C -0.515 176.216 176.600 0.218 0.000 0.941 530 E CA -0.913 55.571 56.400 0.140 0.000 0.784 530 E CB 2.206 31.957 29.700 0.085 0.000 1.115 530 E HN 0.366 nan 8.360 nan 0.000 0.399 531 R N 2.803 123.429 120.500 0.209 0.000 2.298 531 R HA 0.200 4.541 4.340 0.000 0.000 0.310 531 R C -0.922 175.398 176.300 0.033 0.000 1.068 531 R CA -0.330 55.832 56.100 0.102 0.000 0.957 531 R CB 0.634 30.998 30.300 0.107 0.000 1.003 531 R HN 0.304 nan 8.270 nan 0.000 0.454 532 V N 5.726 125.627 119.914 -0.022 0.000 2.406 532 V HA 0.151 4.271 4.120 0.000 0.000 0.272 532 V C 0.078 176.223 176.094 0.086 0.000 1.043 532 V CA -0.289 62.035 62.300 0.040 0.000 0.915 532 V CB 1.319 33.124 31.823 -0.030 0.000 0.988 532 V HN 0.724 nan 8.190 nan 0.000 0.466 533 Q N 4.178 124.049 119.800 0.119 0.000 2.394 533 Q HA 0.385 4.725 4.340 0.000 0.000 0.259 533 Q C -0.540 175.578 176.000 0.196 0.000 1.021 533 Q CA -0.312 55.556 55.803 0.108 0.000 0.805 533 Q CB 1.312 30.068 28.738 0.029 0.000 1.226 533 Q HN 0.664 nan 8.270 nan 0.000 0.476 534 N N 3.614 122.477 118.700 0.272 0.000 2.576 534 N HA 0.101 4.841 4.740 0.000 0.000 0.269 534 N C -0.161 175.531 175.510 0.303 0.000 1.058 534 N CA -0.194 53.022 53.050 0.276 0.000 0.860 534 N CB 1.467 40.089 38.487 0.224 0.000 1.249 534 N HN 0.509 nan 8.380 nan 0.000 0.525 535 L N 4.322 125.666 121.223 0.201 0.000 2.046 535 L HA 0.017 4.357 4.340 0.000 0.000 0.208 535 L C 2.133 179.142 176.870 0.232 0.000 1.077 535 L CA 2.176 57.135 54.840 0.198 0.000 0.747 535 L CB -0.432 41.702 42.059 0.125 0.000 0.896 535 L HN 0.690 nan 8.230 nan 0.000 0.432 536 A N -0.949 121.981 122.820 0.184 0.000 1.933 536 A HA -0.150 4.170 4.320 0.000 0.000 0.218 536 A C 2.236 179.927 177.584 0.179 0.000 1.175 536 A CA 1.844 53.966 52.037 0.141 0.000 0.628 536 A CB -0.742 18.320 19.000 0.103 0.000 0.814 536 A HN 0.473 nan 8.150 nan 0.000 0.444 537 L N -2.071 119.314 121.223 0.270 0.000 2.179 537 L HA -0.123 4.217 4.340 0.000 0.000 0.208 537 L C 2.574 179.731 176.870 0.478 0.000 1.096 537 L CA 0.844 55.889 54.840 0.342 0.000 0.779 537 L CB -0.434 41.812 42.059 0.312 0.000 0.922 537 L HN 0.771 nan 8.230 nan 0.000 0.443 538 W N 1.760 123.192 121.300 0.220 0.000 2.379 538 W HA -0.182 4.478 4.660 0.000 0.000 0.307 538 W C 2.046 178.599 176.519 0.057 0.000 1.200 538 W CA 1.534 58.835 57.345 -0.073 0.000 1.297 538 W CB 0.079 29.372 29.460 -0.280 0.000 1.140 538 W HN 0.207 nan 8.180 nan 0.000 0.507 539 E N 0.102 120.391 120.200 0.147 0.000 2.058 539 E HA -0.262 4.088 4.350 0.000 0.000 0.194 539 E C 2.030 178.638 176.600 0.013 0.000 0.997 539 E CA 1.782 58.204 56.400 0.037 0.000 0.801 539 E CB -0.640 29.102 29.700 0.070 0.000 0.746 539 E HN 0.074 nan 8.360 nan 0.000 0.450 540 V N 0.194 120.119 119.914 0.019 0.000 2.548 540 V HA -0.222 3.898 4.120 0.000 0.000 0.249 540 V C 1.881 178.020 176.094 0.075 0.000 1.055 540 V CA 1.544 63.820 62.300 -0.040 0.000 1.065 540 V CB -0.308 31.362 31.823 -0.254 0.000 0.681 540 V HN 0.337 nan 8.190 nan 0.000 0.462 541 Y N 0.473 120.748 120.300 -0.042 0.000 2.145 541 Y HA -0.222 4.328 4.550 0.000 0.000 0.286 541 Y C 2.603 178.372 175.900 -0.218 0.000 1.145 541 Y CA 2.135 60.185 58.100 -0.083 0.000 1.148 541 Y CB -0.084 38.311 38.460 -0.107 0.000 0.981 541 Y HN 0.240 nan 8.280 nan 0.000 0.507 542 Q N -0.888 118.756 119.800 -0.260 0.000 2.167 542 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 542 Q C 1.976 177.865 176.000 -0.185 0.000 0.970 542 Q CA 1.640 57.231 55.803 -0.353 0.000 0.855 542 Q CB -0.902 27.570 28.738 -0.442 0.000 0.911 542 Q HN 0.778 nan 8.270 nan 0.000 0.438 543 W N 1.826 122.984 121.300 -0.236 0.000 2.378 543 W HA -0.234 4.426 4.660 0.000 0.000 0.313 543 W C 2.397 178.811 176.519 -0.175 0.000 1.197 543 W CA 1.853 59.093 57.345 -0.176 0.000 1.304 543 W CB -0.249 29.120 29.460 -0.151 0.000 1.148 543 W HN 0.145 nan 8.180 nan 0.000 0.494 544 Q N 1.384 121.143 119.800 -0.068 0.000 2.112 544 Q HA -0.293 4.047 4.340 0.000 0.000 0.206 544 Q C 2.220 177.985 176.000 -0.393 0.000 0.987 544 Q CA 2.797 58.441 55.803 -0.267 0.000 0.858 544 Q CB -0.633 28.104 28.738 -0.001 0.000 0.905 544 Q HN 0.396 nan 8.270 nan 0.000 0.420 545 K N -1.103 119.050 120.400 -0.412 0.000 2.001 545 K HA -0.170 4.150 4.320 0.000 0.000 0.214 545 K C 1.983 178.384 176.600 -0.332 0.000 1.050 545 K CA 1.746 57.795 56.287 -0.396 0.000 0.934 545 K CB -0.902 31.327 32.500 -0.452 0.000 0.718 545 K HN 0.372 nan 8.250 nan 0.000 0.443 546 G N 1.369 109.961 108.800 -0.347 0.000 2.476 546 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 546 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 546 G C 0.712 175.383 174.900 -0.381 0.000 1.164 546 G CA 0.516 45.422 45.100 -0.323 0.000 0.768 546 G HN 0.341 nan 8.290 nan 0.000 0.560 550 K N 0.804 121.120 120.400 -0.141 0.000 2.057 550 K HA -0.084 4.236 4.320 0.000 0.000 0.207 550 K C 1.538 178.082 176.600 -0.093 0.000 1.049 550 K CA 1.442 57.662 56.287 -0.113 0.000 0.931 550 K CB 0.064 32.487 32.500 -0.128 0.000 0.714 550 K HN 0.302 nan 8.250 nan 0.000 0.440 551 Q N 0.465 120.202 119.800 -0.105 0.000 2.436 551 Q HA -0.082 4.258 4.340 0.000 0.000 0.209 551 Q C 0.552 176.503 176.000 -0.081 0.000 0.965 551 Q CA 0.471 56.223 55.803 -0.085 0.000 0.910 551 Q CB -0.026 28.659 28.738 -0.088 0.000 0.980 551 Q HN 0.201 nan 8.270 nan 0.000 0.491 552 N N -1.544 117.105 118.700 -0.085 0.000 2.531 552 N HA 0.182 4.922 4.740 0.000 0.000 0.290 552 N C 0.944 176.412 175.510 -0.070 0.000 1.257 552 N CA 0.147 53.147 53.050 -0.084 0.000 0.863 552 N CB 0.794 39.228 38.487 -0.089 0.000 1.320 552 N HN -0.117 nan 8.380 nan 0.000 0.538 553 G N -0.906 107.855 108.800 -0.065 0.000 2.596 553 G HA2 -0.054 3.906 3.960 0.000 0.000 0.223 553 G HA3 -0.054 3.906 3.960 0.000 0.000 0.223 553 G C 0.926 175.797 174.900 -0.047 0.000 1.120 553 G CA 1.457 46.526 45.100 -0.051 0.000 0.752 553 G HN 1.441 nan 8.290 nan 0.000 0.596 554 G N -0.707 108.059 108.800 -0.056 0.000 2.316 554 G HA2 -0.219 3.741 3.960 0.000 0.000 0.203 554 G HA3 -0.219 3.741 3.960 0.000 0.000 0.203 554 G C 0.530 175.399 174.900 -0.051 0.000 0.999 554 G CA 0.535 45.603 45.100 -0.053 0.000 0.649 554 G HN 1.045 nan 8.290 nan 0.000 0.489 555 K N 1.192 121.563 120.400 -0.049 0.000 2.414 555 K HA 0.628 4.948 4.320 0.000 0.000 0.272 555 K C 0.645 177.213 176.600 -0.052 0.000 0.993 555 K CA 0.110 56.370 56.287 -0.045 0.000 0.964 555 K CB 0.910 33.384 32.500 -0.043 0.000 0.925 555 K HN 1.058 nan 8.250 nan 0.000 0.487 556 A N 2.985 125.779 122.820 -0.044 0.000 2.531 556 A HA 0.093 4.413 4.320 0.000 0.000 0.236 556 A C 0.182 177.734 177.584 -0.053 0.000 1.062 556 A CA -0.495 51.513 52.037 -0.049 0.000 0.760 556 A CB 0.347 19.328 19.000 -0.032 0.000 0.995 556 A HN 0.691 nan 8.150 nan 0.000 0.501 557 V N 3.043 122.914 119.914 -0.071 0.000 2.715 557 V HA 0.118 4.238 4.120 0.000 0.000 0.299 557 V C 0.445 176.513 176.094 -0.043 0.000 1.054 557 V CA -0.468 61.790 62.300 -0.069 0.000 1.077 557 V CB 0.928 32.690 31.823 -0.102 0.000 0.972 557 V HN 0.918 nan 8.190 nan 0.000 0.484 558 D N 5.033 125.423 120.400 -0.016 0.000 2.426 558 D HA 0.026 4.666 4.640 0.000 0.000 0.261 558 D C -0.109 176.185 176.300 -0.009 0.000 1.245 558 D CA 0.690 54.700 54.000 0.018 0.000 0.917 558 D CB 0.291 41.145 40.800 0.090 0.000 1.123 558 D HN 0.846 nan 8.370 nan 0.000 0.508 559 E N 4.002 124.189 120.200 -0.021 0.000 2.187 559 E HA 0.416 4.767 4.350 0.000 0.000 0.268 559 E C -0.621 175.950 176.600 -0.048 0.000 0.896 559 E CA -0.783 55.598 56.400 -0.031 0.000 0.766 559 E CB 1.136 30.837 29.700 0.001 0.000 1.142 559 E HN 0.364 nan 8.360 nan 0.000 0.408 560 R N 2.925 123.361 120.500 -0.108 0.000 2.795 560 R HA 0.294 4.634 4.340 0.000 0.000 0.275 560 R C -0.867 175.342 176.300 -0.152 0.000 0.981 560 R CA -0.898 55.108 56.100 -0.157 0.000 0.917 560 R CB 2.075 32.187 30.300 -0.312 0.000 1.202 560 R HN 0.529 nan 8.270 nan 0.000 0.469 561 Q N 2.434 122.158 119.800 -0.126 0.000 2.360 561 Q HA 0.437 4.777 4.340 0.000 0.000 0.254 561 Q C -0.923 174.933 176.000 -0.240 0.000 0.975 561 Q CA -0.151 55.568 55.803 -0.140 0.000 0.912 561 Q CB 1.155 29.845 28.738 -0.080 0.000 1.212 561 Q HN 0.299 nan 8.270 nan 0.000 0.452 562 L N 2.219 123.288 121.223 -0.256 0.000 2.409 562 L HA 0.559 4.899 4.340 0.000 0.000 0.262 562 L C -0.815 176.006 176.870 -0.083 0.000 0.992 562 L CA -0.917 53.818 54.840 -0.176 0.000 0.817 562 L CB 1.419 43.418 42.059 -0.100 0.000 1.350 562 L HN 0.449 nan 8.230 nan 0.000 0.411 563 F N 0.143 120.249 119.950 0.260 0.000 2.375 563 F HA 0.393 4.920 4.527 0.000 0.000 0.333 563 F C 0.161 176.181 175.800 0.367 0.000 1.104 563 F CA -0.142 58.047 58.000 0.314 0.000 1.149 563 F CB 0.813 39.954 39.000 0.235 0.000 1.190 563 F HN 0.401 nan 8.300 nan 0.000 0.533 564 H N 0.657 120.013 119.070 0.476 0.000 3.172 564 H HA 0.488 5.044 4.556 0.000 0.000 0.322 564 H C -0.259 175.309 175.328 0.401 0.000 1.003 564 H CA -0.540 55.649 56.048 0.235 0.000 1.466 564 H CB 0.830 30.538 29.762 -0.090 0.000 1.673 564 H HN 0.758 nan 8.280 nan 0.000 0.512 565 G N 2.815 111.680 108.800 0.107 0.000 2.395 565 G HA2 0.466 4.426 3.960 0.000 0.000 0.283 565 G HA3 0.466 4.426 3.960 0.000 0.000 0.283 565 G C -0.625 174.389 174.900 0.189 0.000 1.178 565 G CA -0.012 45.248 45.100 0.267 0.000 0.837 565 G HN 0.618 nan 8.290 nan 0.000 0.518 566 T N -0.377 114.404 114.554 0.378 0.000 2.762 566 T HA 0.547 4.897 4.350 0.000 0.000 0.301 566 T C 0.016 174.944 174.700 0.379 0.000 1.299 566 T CA -0.486 61.864 62.100 0.417 0.000 1.005 566 T CB 1.055 70.277 68.868 0.590 0.000 1.377 566 T HN 0.520 nan 8.240 nan 0.000 0.504 567 S N 1.278 117.219 115.700 0.402 0.000 2.580 567 S HA 0.464 4.934 4.470 0.000 0.000 0.274 567 S C 1.676 176.365 174.600 0.149 0.000 1.329 567 S CA -0.092 58.211 58.200 0.172 0.000 1.036 567 S CB 1.096 64.290 63.200 -0.010 0.000 0.919 567 S HN 0.887 nan 8.310 nan 0.000 0.515 568 A N 2.377 125.224 122.820 0.045 0.000 1.986 568 A HA -0.146 4.174 4.320 0.000 0.000 0.220 568 A C 1.893 179.478 177.584 0.002 0.000 1.171 568 A CA 1.753 53.811 52.037 0.035 0.000 0.640 568 A CB -1.082 17.906 19.000 -0.020 0.000 0.811 568 A HN 0.924 nan 8.150 nan 0.000 0.451 569 I N -4.863 115.629 120.570 -0.129 0.000 2.567 569 I HA -0.141 4.029 4.170 0.000 0.000 0.257 569 I C 1.850 177.877 176.117 -0.150 0.000 1.184 569 I CA 1.446 62.622 61.300 -0.207 0.000 1.451 569 I CB -0.465 37.320 38.000 -0.358 0.000 1.089 569 I HN 0.209 nan 8.210 nan 0.000 0.441 570 F N 0.287 120.290 119.950 0.087 0.000 2.797 570 F HA 0.138 4.666 4.527 0.000 0.000 0.302 570 F C 2.224 178.086 175.800 0.103 0.000 1.130 570 F CA -0.221 57.831 58.000 0.086 0.000 1.387 570 F CB 0.134 39.205 39.000 0.118 0.000 1.107 570 F HN -0.109 nan 8.300 nan 0.000 0.577 571 V N 0.214 120.307 119.914 0.298 0.000 2.261 571 V HA -0.297 3.823 4.120 0.000 0.000 0.246 571 V C 1.831 178.025 176.094 0.167 0.000 1.047 571 V CA 2.094 64.584 62.300 0.316 0.000 1.015 571 V CB -0.310 31.618 31.823 0.174 0.000 0.642 571 V HN 0.230 nan 8.190 nan 0.000 0.446 572 D N -0.112 120.344 120.400 0.095 0.000 2.183 572 D HA -0.032 4.608 4.640 0.000 0.000 0.203 572 D C 2.195 178.431 176.300 -0.107 0.000 0.969 572 D CA 1.362 55.367 54.000 0.008 0.000 0.842 572 D CB -0.292 40.633 40.800 0.208 0.000 0.957 572 D HN 0.409 nan 8.370 nan 0.000 0.484 573 A N 0.874 123.695 122.820 0.001 0.000 1.883 573 A HA -0.174 4.146 4.320 0.000 0.000 0.217 573 A C 2.342 179.821 177.584 -0.175 0.000 1.186 573 A CA 1.065 53.085 52.037 -0.029 0.000 0.624 573 A CB -0.754 18.291 19.000 0.076 0.000 0.822 573 A HN 0.204 nan 8.150 nan 0.000 0.444 574 I N -0.773 119.657 120.570 -0.234 0.000 2.252 574 I HA -0.294 3.876 4.170 0.000 0.000 0.245 574 I C 2.476 178.245 176.117 -0.581 0.000 1.102 574 I CA 0.993 61.975 61.300 -0.531 0.000 1.385 574 I CB -0.475 37.002 38.000 -0.871 0.000 1.064 574 I HN 0.377 nan 8.210 nan 0.000 0.414 575 C N 0.065 119.067 119.300 -0.497 0.000 2.403 575 C HA -0.211 4.249 4.460 0.000 0.000 0.279 575 C C 2.827 177.328 174.990 -0.815 0.000 1.269 575 C CA 1.176 59.767 59.018 -0.711 0.000 1.774 575 C CB -1.071 26.028 27.740 -1.069 0.000 1.993 575 C HN 0.547 nan 8.230 nan 0.000 0.496 576 Q N -0.608 118.801 119.800 -0.652 0.000 2.165 576 Q HA -0.046 4.294 4.340 0.000 0.000 0.197 576 Q C 1.763 177.687 176.000 -0.127 0.000 0.952 576 Q CA 0.991 56.644 55.803 -0.250 0.000 0.848 576 Q CB 0.107 28.840 28.738 -0.009 0.000 0.931 576 Q HN 0.717 nan 8.270 nan 0.000 0.470 577 Q N -0.446 119.251 119.800 -0.172 0.000 2.164 577 Q HA 0.173 4.513 4.340 0.000 0.000 0.226 577 Q C -0.467 175.444 176.000 -0.147 0.000 0.813 577 Q CA -0.326 55.412 55.803 -0.110 0.000 0.978 577 Q CB 1.074 29.764 28.738 -0.080 0.000 1.149 577 Q HN 0.181 nan 8.270 nan 0.000 0.489 578 N N 0.289 118.817 118.700 -0.288 0.000 6.375 578 N HA -0.182 4.558 4.740 0.000 0.000 0.405 578 N C -1.027 174.223 175.510 -0.434 0.000 1.046 578 N CA 0.456 53.279 53.050 -0.378 0.000 1.948 578 N CB -0.580 37.849 38.487 -0.097 0.000 0.724 578 N HN 0.058 nan 8.380 nan 0.000 0.508 579 F N 0.657 120.473 119.950 -0.224 0.000 2.506 579 F HA 0.238 4.765 4.527 0.000 0.000 0.351 579 F C 1.249 176.971 175.800 -0.131 0.000 1.136 579 F CA 0.328 58.184 58.000 -0.241 0.000 1.298 579 F CB 0.381 39.212 39.000 -0.281 0.000 1.145 579 F HN 0.275 nan 8.300 nan 0.000 0.593 580 D N 3.273 123.686 120.400 0.021 0.000 2.478 580 D HA 0.067 4.707 4.640 0.000 0.000 0.240 580 D C 0.312 176.561 176.300 -0.084 0.000 1.364 580 D CA -0.746 53.219 54.000 -0.060 0.000 0.987 580 D CB 0.404 41.112 40.800 -0.153 0.000 1.328 580 D HN 0.569 nan 8.370 nan 0.000 0.584 581 W N 4.250 125.541 121.300 -0.016 0.000 2.611 581 W HA 0.004 4.664 4.660 0.000 0.000 0.251 581 W C 0.562 177.069 176.519 -0.020 0.000 1.265 581 W CA -0.049 57.287 57.345 -0.015 0.000 1.295 581 W CB -0.467 29.000 29.460 0.011 0.000 1.129 581 W HN 0.282 nan 8.180 nan 0.000 0.630 582 R N 0.856 120.841 120.500 -0.858 0.000 2.276 582 R HA -0.014 4.326 4.340 0.000 0.000 0.203 582 R C 2.248 178.362 176.300 -0.309 0.000 1.017 582 R CA 0.773 56.404 56.100 -0.782 0.000 1.010 582 R CB -0.236 29.529 30.300 -0.892 0.000 0.900 582 R HN 0.081 nan 8.270 nan 0.000 0.469 583 V N 0.161 119.941 119.914 -0.223 0.000 2.233 583 V HA -0.333 3.787 4.120 0.000 0.000 0.247 583 V C 1.982 178.059 176.094 -0.029 0.000 1.050 583 V CA 1.819 64.043 62.300 -0.127 0.000 1.010 583 V CB -0.207 31.492 31.823 -0.207 0.000 0.637 583 V HN 0.458 nan 8.190 nan 0.000 0.444 584 C N -0.775 118.529 119.300 0.006 0.000 2.926 584 C HA 0.615 5.075 4.460 0.000 0.000 0.272 584 C C 1.342 176.430 174.990 0.163 0.000 1.249 584 C CA -0.311 58.778 59.018 0.118 0.000 1.691 584 C CB -1.125 26.712 27.740 0.162 0.000 1.983 584 C HN 0.901 nan 8.230 nan 0.000 0.615 585 G N 0.978 109.838 108.800 0.099 0.000 2.796 585 G HA2 -0.016 3.944 3.960 0.000 0.000 0.226 585 G HA3 -0.016 3.944 3.960 0.000 0.000 0.226 585 G C -0.510 174.394 174.900 0.006 0.000 1.381 585 G CA -0.019 45.163 45.100 0.138 0.000 0.867 585 G HN 1.363 nan 8.290 nan 0.000 0.552 586 V N -1.078 118.730 119.914 -0.177 0.000 2.495 586 V HA 0.931 5.051 4.120 0.000 0.000 0.298 586 V C -0.118 175.637 176.094 -0.564 0.000 1.031 586 V CA -0.687 61.452 62.300 -0.269 0.000 0.871 586 V CB 1.703 33.476 31.823 -0.083 0.000 0.988 586 V HN 1.260 nan 8.190 nan 0.000 0.432 587 H N 2.965 122.032 119.070 -0.006 0.000 2.928 587 H HA 0.814 5.370 4.556 0.000 0.000 0.371 587 H C 0.518 175.820 175.328 -0.043 0.000 1.186 587 H CA 0.233 56.277 56.048 -0.007 0.000 1.134 587 H CB 1.974 31.747 29.762 0.020 0.000 1.824 587 H HN 1.368 nan 8.280 nan 0.000 0.554 588 G N 0.642 109.499 108.800 0.095 0.000 2.498 588 G HA2 -0.286 3.675 3.960 0.000 0.000 0.245 588 G HA3 -0.286 3.675 3.960 0.000 0.000 0.245 588 G C 0.075 174.943 174.900 -0.052 0.000 1.204 588 G CA -0.053 45.057 45.100 0.016 0.000 0.933 588 G HN 0.970 nan 8.290 nan 0.000 0.574 589 T N -1.563 112.938 114.554 -0.088 0.000 2.832 589 T HA 0.607 4.957 4.350 0.000 0.000 0.296 589 T C 0.135 174.668 174.700 -0.278 0.000 0.968 589 T CA 0.963 62.954 62.100 -0.181 0.000 1.107 589 T CB 1.450 70.214 68.868 -0.174 0.000 0.916 589 T HN 1.830 nan 8.240 nan 0.000 0.517 590 S N 2.354 117.843 115.700 -0.351 0.000 2.542 590 S HA 0.567 5.037 4.470 0.000 0.000 0.293 590 S C -1.032 173.294 174.600 -0.457 0.000 1.089 590 S CA -0.796 57.250 58.200 -0.256 0.000 0.961 590 S CB 0.894 64.027 63.200 -0.112 0.000 1.062 590 S HN 0.724 nan 8.310 nan 0.000 0.483 591 Y N 2.119 122.516 120.300 0.162 0.000 2.696 591 Y HA 0.542 5.092 4.550 -0.000 0.000 0.260 591 Y C 1.031 176.969 175.900 0.062 0.000 1.165 591 Y CA 0.161 58.280 58.100 0.032 0.000 1.189 591 Y CB 0.773 39.232 38.460 -0.002 0.000 1.180 591 Y HN 0.966 nan 8.280 nan 0.000 0.538 592 G N 0.332 109.241 108.800 0.182 0.000 2.317 592 G HA2 -0.022 3.938 3.960 0.000 0.000 0.445 592 G HA3 -0.022 3.938 3.960 0.000 0.000 0.445 592 G C -1.170 173.764 174.900 0.057 0.000 1.486 592 G CA -1.379 43.871 45.100 0.251 0.000 0.991 592 G HN 0.029 nan 8.290 nan 0.000 0.660 593 K N 1.068 121.454 120.400 -0.023 0.000 2.083 593 K HA 0.487 4.807 4.320 0.000 0.000 0.246 593 K C 0.717 176.624 176.600 -1.154 0.000 1.160 593 K CA 0.557 56.476 56.287 -0.613 0.000 1.060 593 K CB 0.568 32.679 32.500 -0.649 0.000 1.417 593 K HN 0.993 nan 8.250 nan 0.000 0.329 594 G N 0.055 108.223 108.800 -1.054 0.000 2.682 594 G HA2 0.224 4.184 3.960 0.000 0.000 0.303 594 G HA3 0.224 4.184 3.960 0.000 0.000 0.303 594 G C -1.150 173.523 174.900 -0.378 0.000 1.341 594 G CA -0.623 43.841 45.100 -1.059 0.000 0.784 594 G HN 0.234 nan 8.290 nan 0.000 0.497 595 S N -0.671 114.929 115.700 -0.167 0.000 2.562 595 S HA 0.598 5.068 4.470 0.000 0.000 0.275 595 S C -1.266 173.204 174.600 -0.216 0.000 1.281 595 S CA -0.088 58.092 58.200 -0.033 0.000 1.045 595 S CB 0.705 63.901 63.200 -0.008 0.000 0.962 595 S HN 0.332 nan 8.310 nan 0.000 0.503 596 Y N 1.098 121.146 120.300 -0.420 0.000 2.409 596 Y HA 0.649 5.199 4.550 0.000 0.000 0.339 596 Y C -0.479 175.051 175.900 -0.617 0.000 1.033 596 Y CA -0.942 56.961 58.100 -0.328 0.000 1.094 596 Y CB 1.072 39.376 38.460 -0.260 0.000 1.210 596 Y HN 0.536 nan 8.280 nan 0.000 0.456 597 F N 0.800 120.821 119.950 0.118 0.000 2.591 597 F HA 0.738 5.265 4.527 0.000 0.000 0.309 597 F C -0.378 175.519 175.800 0.162 0.000 1.098 597 F CA -1.117 56.950 58.000 0.112 0.000 0.937 597 F CB 1.731 40.721 39.000 -0.016 0.000 1.250 597 F HN 0.490 nan 8.300 nan 0.000 0.447 598 A N 2.559 125.590 122.820 0.352 0.000 2.337 598 A HA 0.596 4.916 4.320 0.000 0.000 0.329 598 A C 1.009 178.778 177.584 0.309 0.000 1.146 598 A CA -0.688 51.521 52.037 0.287 0.000 0.800 598 A CB 1.413 20.612 19.000 0.332 0.000 1.220 598 A HN 0.984 nan 8.150 nan 0.000 0.472 599 R N 0.623 121.266 120.500 0.238 0.000 2.081 599 R HA -0.096 4.244 4.340 0.000 0.000 0.235 599 R C -0.688 175.787 176.300 0.291 0.000 1.131 599 R CA 1.514 57.742 56.100 0.213 0.000 0.960 599 R CB 0.047 30.433 30.300 0.143 0.000 0.856 599 R HN 0.778 nan 8.270 nan 0.000 0.436 600 D N -0.508 120.026 120.400 0.223 0.000 2.233 600 D HA 0.169 4.809 4.640 0.000 0.000 0.240 600 D C 0.352 176.665 176.300 0.021 0.000 1.074 600 D CA 0.184 54.254 54.000 0.117 0.000 0.838 600 D CB 1.872 42.692 40.800 0.034 0.000 1.124 600 D HN 0.221 nan 8.370 nan 0.000 0.475 601 A N 2.641 125.183 122.820 -0.463 0.000 1.948 601 A HA -0.187 4.133 4.320 0.000 0.000 0.220 601 A C 2.034 179.363 177.584 -0.425 0.000 1.177 601 A CA 2.114 53.590 52.037 -0.935 0.000 0.636 601 A CB -0.446 17.552 19.000 -1.669 0.000 0.815 601 A HN 0.624 nan 8.150 nan 0.000 0.449 602 A N -1.925 120.681 122.820 -0.358 0.000 1.978 602 A HA -0.140 4.180 4.320 0.000 0.000 0.220 602 A C 2.100 179.689 177.584 0.009 0.000 1.170 602 A CA 1.667 53.572 52.037 -0.219 0.000 0.636 602 A CB -0.702 18.154 19.000 -0.239 0.000 0.810 602 A HN 0.693 nan 8.150 nan 0.000 0.448 603 Y N 0.664 120.961 120.300 -0.005 0.000 2.263 603 Y HA -0.123 4.427 4.550 0.000 0.000 0.292 603 Y C 2.758 178.803 175.900 0.241 0.000 1.130 603 Y CA 1.748 59.916 58.100 0.113 0.000 1.179 603 Y CB -0.104 38.424 38.460 0.114 0.000 0.998 603 Y HN 0.309 nan 8.280 nan 0.000 0.532 604 S N -1.238 114.664 115.700 0.336 0.000 2.423 604 S HA -0.203 4.267 4.470 0.000 0.000 0.231 604 S C 1.651 176.446 174.600 0.324 0.000 1.014 604 S CA 1.118 59.533 58.200 0.358 0.000 0.965 604 S CB -0.538 62.858 63.200 0.327 0.000 0.785 604 S HN 0.651 nan 8.310 nan 0.000 0.495 605 H N 1.581 120.727 119.070 0.127 0.000 2.353 605 H HA -0.179 4.377 4.556 0.000 0.000 0.298 605 H C 1.995 177.358 175.328 0.059 0.000 1.103 605 H CA 2.279 58.400 56.048 0.122 0.000 1.293 605 H CB -0.497 29.310 29.762 0.075 0.000 1.372 605 H HN 0.537 nan 8.280 nan 0.000 0.501 606 H N -0.850 118.096 119.070 -0.206 0.000 2.422 606 H HA -0.184 4.372 4.556 0.000 0.000 0.298 606 H C 0.953 175.982 175.328 -0.497 0.000 1.098 606 H CA 1.816 57.597 56.048 -0.445 0.000 1.315 606 H CB -0.060 29.336 29.762 -0.610 0.000 1.382 606 H HN 0.537 nan 8.280 nan 0.000 0.523 607 Y N 0.113 120.311 120.300 -0.171 0.000 2.500 607 Y HA 0.121 4.671 4.550 0.000 0.000 0.270 607 Y C 1.446 177.309 175.900 -0.063 0.000 1.134 607 Y CA 0.039 58.046 58.100 -0.155 0.000 1.293 607 Y CB 0.493 38.898 38.460 -0.091 0.000 1.063 607 Y HN -0.022 nan 8.280 nan 0.000 0.534 608 S N 2.039 117.794 115.700 0.092 0.000 3.900 608 S HA 0.073 4.543 4.470 0.000 0.000 0.248 608 S C 0.109 174.791 174.600 0.136 0.000 1.310 608 S CA -0.339 57.973 58.200 0.186 0.000 0.915 608 S CB -0.718 62.682 63.200 0.334 0.000 1.588 608 S HN 0.196 nan 8.310 nan 0.000 0.472 609 K N 2.043 122.469 120.400 0.045 0.000 2.368 609 K HA 0.331 4.651 4.320 0.000 0.000 0.282 609 K C 0.226 176.790 176.600 -0.060 0.000 1.035 609 K CA -0.030 56.239 56.287 -0.030 0.000 0.973 609 K CB 0.762 33.235 32.500 -0.044 0.000 0.957 609 K HN 0.366 nan 8.250 nan 0.000 0.474 610 S N 1.278 116.898 115.700 -0.133 0.000 2.570 610 S HA 0.190 4.660 4.470 0.000 0.000 0.270 610 S C -0.620 173.875 174.600 -0.176 0.000 1.149 610 S CA -0.773 57.279 58.200 -0.245 0.000 0.837 610 S CB 1.382 64.221 63.200 -0.602 0.000 1.124 610 S HN 0.559 nan 8.310 nan 0.000 0.465 611 D N 1.389 121.697 120.400 -0.153 0.000 2.354 611 D HA 0.173 4.813 4.640 0.000 0.000 0.209 611 D C 0.980 177.215 176.300 -0.110 0.000 1.015 611 D CA 0.801 54.737 54.000 -0.107 0.000 0.867 611 D CB 0.489 41.239 40.800 -0.083 0.000 0.933 611 D HN 0.708 nan 8.370 nan 0.000 0.520 612 T N -3.092 111.364 114.554 -0.164 0.000 2.870 612 T HA 0.308 4.658 4.350 0.000 0.000 0.277 612 T C 0.926 175.511 174.700 -0.192 0.000 1.000 612 T CA -0.637 61.377 62.100 -0.144 0.000 0.982 612 T CB 1.510 70.297 68.868 -0.136 0.000 1.249 612 T HN -0.265 nan 8.240 nan 0.000 0.589 613 Q N 0.598 120.327 119.800 -0.118 0.000 2.444 613 Q HA 0.105 4.445 4.340 0.000 0.000 0.206 613 Q C 0.441 176.376 176.000 -0.108 0.000 0.948 613 Q CA 0.305 56.073 55.803 -0.058 0.000 0.946 613 Q CB 0.077 28.818 28.738 0.005 0.000 1.027 613 Q HN 0.843 nan 8.270 nan 0.000 0.513 614 T N -1.233 113.179 114.554 -0.238 0.000 2.799 614 T HA 0.317 4.667 4.350 0.000 0.000 0.286 614 T C -0.359 174.050 174.700 -0.485 0.000 0.973 614 T CA -0.630 61.332 62.100 -0.231 0.000 1.035 614 T CB 1.240 70.029 68.868 -0.130 0.000 0.932 614 T HN 0.063 nan 8.240 nan 0.000 0.469 615 H N 1.230 120.031 119.070 -0.447 0.000 2.894 615 H HA 0.616 5.172 4.556 0.000 0.000 0.368 615 H C -0.247 174.836 175.328 -0.409 0.000 1.181 615 H CA -0.804 54.936 56.048 -0.513 0.000 1.146 615 H CB 2.593 31.869 29.762 -0.810 0.000 1.839 615 H HN 0.689 nan 8.280 nan 0.000 0.557 619 L N 3.386 124.904 121.223 0.492 0.000 2.277 619 L HA 0.885 5.225 4.340 0.000 0.000 0.284 619 L C -0.416 176.620 176.870 0.277 0.000 1.028 619 L CA -0.281 54.689 54.840 0.216 0.000 0.835 619 L CB 0.516 42.635 42.059 0.099 0.000 1.215 619 L HN 0.619 nan 8.230 nan 0.000 0.425 620 A N 5.213 128.154 122.820 0.201 0.000 2.295 620 A HA 0.685 5.005 4.320 0.000 0.000 0.318 620 A C -0.179 177.396 177.584 -0.014 0.000 1.134 620 A CA -0.725 51.396 52.037 0.140 0.000 0.827 620 A CB 0.607 19.668 19.000 0.102 0.000 1.136 620 A HN 0.730 nan 8.150 nan 0.000 0.493 621 R N 0.596 121.097 120.500 0.001 0.000 2.221 621 R HA 0.485 4.825 4.340 0.000 0.000 0.327 621 R C -1.056 175.227 176.300 -0.029 0.000 1.033 621 R CA -0.111 55.985 56.100 -0.007 0.000 0.887 621 R CB 1.047 31.357 30.300 0.017 0.000 1.057 621 R HN 0.706 nan 8.270 nan 0.000 0.455 622 V N 5.814 125.689 119.914 -0.066 0.000 2.686 622 V HA 0.383 4.503 4.120 0.000 0.000 0.306 622 V C -0.930 175.119 176.094 -0.076 0.000 1.065 622 V CA -0.869 61.361 62.300 -0.118 0.000 0.894 622 V CB 1.881 33.383 31.823 -0.535 0.000 1.004 622 V HN 0.738 nan 8.190 nan 0.000 0.424 623 L N 7.158 128.363 121.223 -0.031 0.000 2.404 623 L HA 0.249 4.589 4.340 0.000 0.000 0.277 623 L C 1.430 178.264 176.870 -0.060 0.000 1.184 623 L CA 0.076 54.859 54.840 -0.094 0.000 1.013 623 L CB 1.100 43.037 42.059 -0.202 0.000 1.318 623 L HN 0.855 nan 8.230 nan 0.000 0.435 624 V N 0.309 120.192 119.914 -0.051 0.000 2.591 624 V HA 0.257 4.377 4.120 0.000 0.000 0.249 624 V C 1.485 177.696 176.094 0.195 0.000 1.053 624 V CA 0.860 63.201 62.300 0.068 0.000 1.068 624 V CB -0.909 30.924 31.823 0.017 0.000 0.689 624 V HN 0.884 nan 8.190 nan 0.000 0.462 625 G N 0.947 109.814 108.800 0.111 0.000 2.583 625 G HA2 -0.289 3.671 3.960 0.000 0.000 0.292 625 G HA3 -0.289 3.671 3.960 0.000 0.000 0.292 625 G C -0.169 174.766 174.900 0.057 0.000 1.203 625 G CA 0.561 45.701 45.100 0.067 0.000 0.987 625 G HN 0.751 nan 8.290 nan 0.000 0.554 626 E N 0.960 121.173 120.200 0.021 0.000 2.174 626 E HA 0.534 4.884 4.350 0.000 0.000 0.282 626 E C -0.427 176.208 176.600 0.058 0.000 0.992 626 E CA -0.174 56.170 56.400 -0.094 0.000 0.803 626 E CB 0.988 30.703 29.700 0.025 0.000 1.090 626 E HN 0.450 nan 8.360 nan 0.000 0.396 627 F N 0.368 120.380 119.950 0.103 0.000 2.575 627 F HA 0.765 5.292 4.527 -0.000 0.000 0.330 627 F C -0.302 175.303 175.800 -0.325 0.000 1.056 627 F CA -1.297 56.686 58.000 -0.027 0.000 0.964 627 F CB 0.709 39.718 39.000 0.015 0.000 1.258 627 F HN 0.191 nan 8.300 nan 0.000 0.484 628 V N 0.676 120.473 119.914 -0.195 0.000 3.160 628 V HA 0.534 4.654 4.120 0.000 0.000 0.310 628 V C -0.792 175.249 176.094 -0.087 0.000 1.181 628 V CA -1.324 60.758 62.300 -0.363 0.000 1.047 628 V CB 2.262 33.594 31.823 -0.818 0.000 1.068 628 V HN 0.957 nan 8.190 nan 0.000 0.441 629 R N 1.161 121.621 120.500 -0.067 0.000 2.491 629 R HA 0.465 4.805 4.340 0.000 0.000 0.283 629 R C 0.261 176.621 176.300 0.100 0.000 1.072 629 R CA 0.630 56.706 56.100 -0.041 0.000 1.048 629 R CB 0.791 31.065 30.300 -0.043 0.000 0.983 629 R HN 0.993 nan 8.270 nan 0.000 0.450 630 G N 1.654 110.508 108.800 0.090 0.000 2.537 630 G HA2 0.161 4.121 3.960 0.000 0.000 0.297 630 G HA3 0.161 4.121 3.960 0.000 0.000 0.297 630 G C -0.911 173.971 174.900 -0.030 0.000 1.310 630 G CA -0.463 44.767 45.100 0.217 0.000 1.027 630 G HN 0.700 nan 8.290 nan 0.000 0.505 631 N N -1.528 116.929 118.700 -0.405 0.000 2.446 631 N HA 0.270 5.010 4.740 0.000 0.000 0.272 631 N C 0.863 176.117 175.510 -0.427 0.000 1.127 631 N CA 0.003 52.679 53.050 -0.623 0.000 0.896 631 N CB 1.899 39.577 38.487 -1.349 0.000 1.658 631 N HN 0.472 nan 8.380 nan 0.000 0.483 632 A N 1.876 124.539 122.820 -0.261 0.000 1.986 632 A HA -0.187 4.133 4.320 0.000 0.000 0.220 632 A C 1.887 179.420 177.584 -0.086 0.000 1.171 632 A CA 2.579 54.529 52.037 -0.145 0.000 0.640 632 A CB -0.686 18.236 19.000 -0.130 0.000 0.811 632 A HN 0.811 nan 8.150 nan 0.000 0.451 633 S N -1.417 114.211 115.700 -0.120 0.000 2.562 633 S HA 0.184 4.654 4.470 0.000 0.000 0.221 633 S C 0.155 174.852 174.600 0.161 0.000 0.975 633 S CA -0.432 57.773 58.200 0.008 0.000 0.918 633 S CB -0.431 62.782 63.200 0.022 0.000 0.772 633 S HN 0.152 nan 8.310 nan 0.000 0.531 634 F N 1.568 121.523 119.950 0.007 0.000 2.504 634 F HA 0.352 4.879 4.527 0.000 0.000 0.369 634 F C 1.156 176.911 175.800 -0.074 0.000 1.082 634 F CA -1.504 56.463 58.000 -0.055 0.000 1.216 634 F CB 1.121 40.086 39.000 -0.060 0.000 1.108 634 F HN -0.020 nan 8.300 nan 0.000 0.554 635 V N 5.022 124.935 119.914 -0.003 0.000 3.578 635 V HA 0.225 4.345 4.120 0.000 0.000 0.290 635 V C 0.243 176.126 176.094 -0.351 0.000 1.376 635 V CA 0.303 62.565 62.300 -0.063 0.000 1.083 635 V CB -0.503 31.325 31.823 0.008 0.000 0.911 635 V HN 0.867 nan 8.190 nan 0.000 0.433 636 R N -0.849 119.156 120.500 -0.824 0.000 2.741 636 R HA 0.464 4.804 4.340 0.000 0.000 0.276 636 R C -3.343 172.287 176.300 -1.117 0.000 1.028 636 R CA -1.553 53.855 56.100 -1.153 0.000 0.865 636 R CB 0.456 30.430 30.300 -0.544 0.000 1.268 636 R HN -0.153 nan 8.270 nan 0.000 0.475 637 P HA 0.231 nan 4.420 nan 0.000 0.271 637 P C -2.389 174.779 177.300 -0.219 0.000 1.218 637 P CA -1.122 61.762 63.100 -0.360 0.000 0.780 637 P CB 0.183 31.894 31.700 0.019 0.000 0.901 638 P HA 0.121 nan 4.420 nan 0.000 0.274 638 P C -0.657 176.730 177.300 0.145 0.000 1.256 638 P CA -0.290 62.735 63.100 -0.125 0.000 0.795 638 P CB 0.344 31.888 31.700 -0.261 0.000 1.038 639 A N 1.432 124.229 122.820 -0.039 0.000 2.425 639 A HA 0.164 4.484 4.320 0.000 0.000 0.249 639 A C 0.404 177.786 177.584 -0.336 0.000 1.084 639 A CA -0.220 51.547 52.037 -0.450 0.000 0.781 639 A CB -0.382 18.296 19.000 -0.537 0.000 1.019 639 A HN 0.400 nan 8.150 nan 0.000 0.490 640 K N 2.022 122.076 120.400 -0.577 0.000 2.270 640 K HA 0.185 4.505 4.320 0.000 0.000 0.276 640 K C -0.086 176.309 176.600 -0.341 0.000 1.023 640 K CA -0.332 55.611 56.287 -0.573 0.000 0.955 640 K CB 0.673 32.739 32.500 -0.723 0.000 0.975 640 K HN 0.688 nan 8.250 nan 0.000 0.471 641 E N 0.837 120.909 120.200 -0.214 0.000 2.392 641 E HA 0.266 4.616 4.350 0.000 0.000 0.259 641 E C 0.648 177.111 176.600 -0.228 0.000 1.108 641 E CA 0.223 56.521 56.400 -0.171 0.000 0.916 641 E CB 1.170 30.811 29.700 -0.098 0.000 0.989 641 E HN 0.835 nan 8.360 nan 0.000 0.432 642 G N 1.328 110.009 108.800 -0.198 0.000 2.352 642 G HA2 -0.178 3.782 3.960 0.000 0.000 0.324 642 G HA3 -0.178 3.782 3.960 0.000 0.000 0.324 642 G C -0.035 174.759 174.900 -0.175 0.000 1.249 642 G CA -0.206 44.725 45.100 -0.282 0.000 1.053 642 G HN 0.567 nan 8.290 nan 0.000 0.492 643 W N 0.677 121.921 121.300 -0.093 0.000 2.996 643 W HA 0.385 5.045 4.660 0.000 0.000 0.270 643 W C 1.308 177.769 176.519 -0.096 0.000 1.280 643 W CA 0.612 57.905 57.345 -0.086 0.000 1.549 643 W CB -1.188 28.233 29.460 -0.065 0.000 1.079 643 W HN 0.931 nan 8.180 nan 0.000 0.629 644 S N 2.732 118.399 115.700 -0.054 0.000 2.572 644 S HA -0.160 4.310 4.470 0.000 0.000 0.262 644 S C 0.615 175.165 174.600 -0.083 0.000 1.375 644 S CA 0.370 58.534 58.200 -0.060 0.000 0.996 644 S CB 0.260 63.343 63.200 -0.194 0.000 0.892 644 S HN 0.295 nan 8.310 nan 0.000 0.562 645 N N -0.198 118.456 118.700 -0.077 0.000 2.378 645 N HA 0.345 5.085 4.740 0.000 0.000 0.243 645 N C -0.501 174.902 175.510 -0.178 0.000 1.137 645 N CA -0.237 52.754 53.050 -0.098 0.000 0.862 645 N CB -0.102 38.320 38.487 -0.108 0.000 1.116 645 N HN 0.799 nan 8.380 nan 0.000 0.499 646 A N 0.084 122.723 122.820 -0.303 0.000 2.355 646 A HA 0.734 5.054 4.320 0.000 0.000 0.324 646 A C -1.043 176.230 177.584 -0.519 0.000 1.117 646 A CA -0.628 51.246 52.037 -0.271 0.000 0.785 646 A CB 0.735 19.588 19.000 -0.246 0.000 1.254 646 A HN 0.222 nan 8.150 nan 0.000 0.453 647 F N -0.144 119.681 119.950 -0.208 0.000 2.497 647 F HA 0.538 5.065 4.527 0.000 0.000 0.331 647 F C 0.151 175.790 175.800 -0.269 0.000 1.060 647 F CA -0.454 57.406 58.000 -0.234 0.000 0.989 647 F CB 0.773 39.688 39.000 -0.142 0.000 1.245 647 F HN 0.559 nan 8.300 nan 0.000 0.486 648 Y N 0.830 121.185 120.300 0.092 0.000 2.459 648 Y HA 0.007 4.557 4.550 0.000 0.000 0.349 648 Y C 1.240 177.187 175.900 0.077 0.000 1.266 648 Y CA 0.189 58.316 58.100 0.045 0.000 1.483 648 Y CB 0.380 38.857 38.460 0.029 0.000 1.362 648 Y HN 0.533 nan 8.280 nan 0.000 0.628 649 D N -0.714 119.845 120.400 0.265 0.000 2.388 649 D HA 0.048 4.688 4.640 0.000 0.000 0.208 649 D C 0.064 176.511 176.300 0.244 0.000 1.035 649 D CA 0.717 54.830 54.000 0.188 0.000 0.875 649 D CB 0.380 41.255 40.800 0.127 0.000 0.984 649 D HN 0.438 nan 8.370 nan 0.000 0.508 650 S N -1.251 114.639 115.700 0.315 0.000 2.672 650 S HA 0.547 5.017 4.470 0.000 0.000 0.271 650 S C -1.078 173.729 174.600 0.345 0.000 1.171 650 S CA -0.901 57.508 58.200 0.348 0.000 0.817 650 S CB 1.922 65.301 63.200 0.299 0.000 1.150 650 S HN 0.054 nan 8.310 nan 0.000 0.478 651 C N 1.313 120.792 119.300 0.299 0.000 2.614 651 C HA 0.982 5.442 4.460 0.000 0.000 0.320 651 C C 0.117 175.053 174.990 -0.090 0.000 1.200 651 C CA -0.143 58.983 59.018 0.179 0.000 1.700 651 C CB 1.136 29.085 27.740 0.348 0.000 2.275 651 C HN 1.039 nan 8.230 nan 0.000 0.492 652 V N 1.307 121.072 119.914 -0.247 0.000 3.141 652 V HA 0.653 4.773 4.120 0.000 0.000 0.312 652 V C 0.358 176.020 176.094 -0.721 0.000 1.157 652 V CA -0.541 61.402 62.300 -0.595 0.000 1.041 652 V CB 1.864 33.203 31.823 -0.808 0.000 1.071 652 V HN 0.885 nan 8.190 nan 0.000 0.441 653 N N 0.605 118.751 118.700 -0.923 0.000 2.416 653 N HA 0.062 4.802 4.740 0.000 0.000 0.177 653 N C 0.432 175.619 175.510 -0.539 0.000 1.036 653 N CA 1.031 53.428 53.050 -1.088 0.000 0.901 653 N CB 0.666 38.625 38.487 -0.879 0.000 0.976 653 N HN 0.978 nan 8.380 nan 0.000 0.444 654 S N -1.190 114.248 115.700 -0.436 0.000 2.548 654 S HA 0.386 4.856 4.470 0.000 0.000 0.278 654 S C 0.125 174.591 174.600 -0.223 0.000 1.150 654 S CA -0.733 57.312 58.200 -0.258 0.000 0.907 654 S CB 1.239 64.315 63.200 -0.207 0.000 1.108 654 S HN -0.161 nan 8.310 nan 0.000 0.459 655 V N 4.083 123.941 119.914 -0.094 0.000 2.599 655 V HA 0.005 4.125 4.120 0.000 0.000 0.245 655 V C 2.516 178.654 176.094 0.072 0.000 1.046 655 V CA 1.984 64.311 62.300 0.047 0.000 1.065 655 V CB -0.365 31.489 31.823 0.052 0.000 0.703 655 V HN 0.970 nan 8.190 nan 0.000 0.464 656 S N -0.113 115.590 115.700 0.005 0.000 2.406 656 S HA -0.101 4.369 4.470 0.000 0.000 0.228 656 S C 0.967 175.564 174.600 -0.005 0.000 1.020 656 S CA 1.225 59.432 58.200 0.012 0.000 0.965 656 S CB -0.118 63.078 63.200 -0.007 0.000 0.798 656 S HN 0.613 nan 8.310 nan 0.000 0.488 657 D N 2.307 122.673 120.400 -0.056 0.000 2.656 657 D HA 0.338 4.978 4.640 0.000 0.000 0.303 657 D C -2.973 173.227 176.300 -0.167 0.000 1.199 657 D CA -1.846 52.106 54.000 -0.078 0.000 0.797 657 D CB 1.022 41.782 40.800 -0.065 0.000 1.170 657 D HN 0.138 nan 8.370 nan 0.000 0.509 658 P HA 0.121 nan 4.420 nan 0.000 0.276 658 P C 0.260 177.341 177.300 -0.366 0.000 1.243 658 P CA -0.159 62.636 63.100 -0.508 0.000 0.768 658 P CB 1.732 32.886 31.700 -0.910 0.000 0.856 659 S N 2.371 117.841 115.700 -0.383 0.000 2.604 659 S HA 0.270 4.740 4.470 0.000 0.000 0.235 659 S C 0.496 174.958 174.600 -0.230 0.000 1.043 659 S CA -0.234 57.838 58.200 -0.213 0.000 0.997 659 S CB -0.024 63.058 63.200 -0.197 0.000 0.956 659 S HN 0.344 nan 8.310 nan 0.000 0.535 660 I N 1.714 122.031 120.570 -0.422 0.000 2.498 660 I HA 0.541 4.711 4.170 0.000 0.000 0.290 660 I C -1.558 174.255 176.117 -0.508 0.000 1.032 660 I CA -0.860 60.265 61.300 -0.291 0.000 1.073 660 I CB 1.970 39.828 38.000 -0.238 0.000 1.251 660 I HN 0.075 nan 8.210 nan 0.000 0.426 661 F N 4.987 124.836 119.950 -0.168 0.000 2.520 661 F HA 0.610 5.137 4.527 0.000 0.000 0.322 661 F C -0.292 175.346 175.800 -0.270 0.000 1.103 661 F CA -1.010 56.867 58.000 -0.206 0.000 0.926 661 F CB 2.121 41.034 39.000 -0.144 0.000 1.154 661 F HN -0.037 nan 8.300 nan 0.000 0.453 662 V N 4.956 124.725 119.914 -0.241 0.000 2.409 662 V HA 0.456 4.576 4.120 0.000 0.000 0.291 662 V C -0.388 175.411 176.094 -0.490 0.000 1.020 662 V CA -0.667 61.263 62.300 -0.617 0.000 0.848 662 V CB 1.557 32.855 31.823 -0.874 0.000 0.990 662 V HN 0.444 nan 8.190 nan 0.000 0.430 663 I N 4.511 124.820 120.570 -0.435 0.000 2.404 663 I HA 0.425 4.595 4.170 0.000 0.000 0.293 663 I C 0.015 175.892 176.117 -0.399 0.000 0.992 663 I CA -0.162 61.000 61.300 -0.229 0.000 1.149 663 I CB 1.546 39.548 38.000 0.003 0.000 1.315 663 I HN 0.549 nan 8.210 nan 0.000 0.446 664 F N 2.357 122.305 119.950 -0.003 0.000 2.704 664 F HA 0.186 4.713 4.527 0.000 0.000 0.304 664 F C 0.927 176.754 175.800 0.045 0.000 1.094 664 F CA -0.203 57.787 58.000 -0.017 0.000 1.275 664 F CB 0.454 39.420 39.000 -0.056 0.000 1.073 664 F HN 0.390 nan 8.300 nan 0.000 0.586 665 E N 1.467 121.780 120.200 0.188 0.000 2.185 665 E HA 0.184 4.534 4.350 0.000 0.000 0.261 665 E C 0.704 177.356 176.600 0.086 0.000 0.879 665 E CA -0.543 55.916 56.400 0.100 0.000 0.756 665 E CB 1.015 30.765 29.700 0.083 0.000 1.152 665 E HN 0.263 nan 8.360 nan 0.000 0.416 666 K N 3.515 123.937 120.400 0.037 0.000 2.283 666 K HA -0.127 4.194 4.320 0.000 0.000 0.202 666 K C 0.676 177.396 176.600 0.200 0.000 1.048 666 K CA 1.269 57.621 56.287 0.107 0.000 0.948 666 K CB -0.179 32.370 32.500 0.081 0.000 0.742 666 K HN 0.630 nan 8.250 nan 0.000 0.458 667 H N 0.768 119.937 119.070 0.165 0.000 2.546 667 H HA 0.028 4.584 4.556 0.000 0.000 0.277 667 H C 1.148 176.569 175.328 0.155 0.000 1.004 667 H CA 0.393 56.551 56.048 0.183 0.000 1.231 667 H CB 0.200 30.075 29.762 0.188 0.000 1.382 667 H HN 0.391 nan 8.280 nan 0.000 0.580 668 Q N 0.727 120.656 119.800 0.215 0.000 2.415 668 Q HA 0.093 4.433 4.340 0.000 0.000 0.206 668 Q C -0.499 175.631 176.000 0.217 0.000 0.946 668 Q CA 0.064 55.929 55.803 0.102 0.000 0.951 668 Q CB 0.924 29.688 28.738 0.044 0.000 1.026 668 Q HN 0.156 nan 8.270 nan 0.000 0.510 669 V N 0.337 120.457 119.914 0.343 0.000 2.709 669 V HA 0.295 4.415 4.120 0.000 0.000 0.308 669 V C -1.426 174.838 176.094 0.282 0.000 1.062 669 V CA -1.073 61.373 62.300 0.244 0.000 0.901 669 V CB 1.600 33.477 31.823 0.089 0.000 1.003 669 V HN 0.042 nan 8.190 nan 0.000 0.425 670 Y N 6.804 127.006 120.300 -0.162 0.000 2.331 670 Y HA 0.592 5.142 4.550 0.000 0.000 0.334 670 Y C -2.296 173.586 175.900 -0.031 0.000 0.960 670 Y CA -2.582 55.390 58.100 -0.213 0.000 1.130 670 Y CB 2.883 40.977 38.460 -0.610 0.000 1.164 670 Y HN 0.455 nan 8.280 nan 0.000 0.458 671 P HA 0.044 nan 4.420 nan 0.000 0.237 671 P C 0.080 177.263 177.300 -0.195 0.000 1.788 671 P CA 0.451 63.388 63.100 -0.270 0.000 1.061 671 P CB 0.531 31.846 31.700 -0.641 0.000 1.967 672 E N 1.538 121.722 120.200 -0.027 0.000 2.072 672 E HA -0.115 4.235 4.350 0.000 0.000 0.190 672 E C -0.352 176.034 176.600 -0.357 0.000 0.982 672 E CA 0.993 57.332 56.400 -0.101 0.000 0.803 672 E CB 0.085 29.733 29.700 -0.088 0.000 0.755 672 E HN 0.335 nan 8.360 nan 0.000 0.453 673 Y N -0.692 119.719 120.300 0.186 0.000 2.391 673 Y HA 0.338 4.888 4.550 0.000 0.000 0.341 673 Y C -0.662 175.236 175.900 -0.003 0.000 0.965 673 Y CA -1.040 57.113 58.100 0.088 0.000 1.067 673 Y CB 2.063 40.560 38.460 0.062 0.000 1.199 673 Y HN -0.309 nan 8.280 nan 0.000 0.450 674 V N 5.376 125.297 119.914 0.013 0.000 2.370 674 V HA 0.405 4.525 4.120 0.000 0.000 0.279 674 V C -0.158 175.891 176.094 -0.075 0.000 1.029 674 V CA -0.688 61.456 62.300 -0.261 0.000 0.870 674 V CB 0.884 32.490 31.823 -0.361 0.000 0.984 674 V HN 0.567 nan 8.190 nan 0.000 0.451 675 I N 4.629 125.174 120.570 -0.042 0.000 2.355 675 I HA 0.401 4.571 4.170 0.000 0.000 0.288 675 I C 0.042 176.203 176.117 0.074 0.000 0.999 675 I CA -0.161 61.120 61.300 -0.031 0.000 1.163 675 I CB 1.437 39.374 38.000 -0.104 0.000 1.316 675 I HN 0.621 nan 8.210 nan 0.000 0.454 676 Q N 7.271 127.097 119.800 0.042 0.000 2.314 676 Q HA 0.428 4.768 4.340 0.000 0.000 0.259 676 Q C -1.639 174.437 176.000 0.127 0.000 0.951 676 Q CA -0.625 55.220 55.803 0.070 0.000 0.909 676 Q CB 1.248 30.002 28.738 0.027 0.000 1.236 676 Q HN 0.638 nan 8.270 nan 0.000 0.444 677 Y N -0.545 119.778 120.300 0.039 0.000 2.605 677 Y HA 0.760 5.310 4.550 0.000 0.000 0.343 677 Y C -0.893 175.117 175.900 0.183 0.000 1.036 677 Y CA -1.141 57.007 58.100 0.080 0.000 1.065 677 Y CB 1.896 40.401 38.460 0.074 0.000 1.288 677 Y HN 0.363 nan 8.280 nan 0.000 0.481 678 T N 0.329 115.071 114.554 0.315 0.000 2.861 678 T HA 0.271 4.621 4.350 0.000 0.000 0.287 678 T C 0.508 175.304 174.700 0.161 0.000 1.003 678 T CA -0.058 62.161 62.100 0.197 0.000 0.977 678 T CB 1.008 70.005 68.868 0.216 0.000 0.996 678 T HN 0.986 nan 8.240 nan 0.000 0.448 679 T N 1.070 115.586 114.554 -0.063 0.000 3.194 679 T HA 0.218 4.568 4.350 0.000 0.000 0.251 679 T C 0.994 175.727 174.700 0.055 0.000 1.132 679 T CA 0.182 62.145 62.100 -0.230 0.000 1.028 679 T CB -0.270 68.354 68.868 -0.406 0.000 0.976 679 T HN 0.530 nan 8.240 nan 0.000 0.535 680 S N 0.000 115.757 115.700 0.095 0.000 2.498 680 S HA 0.000 4.470 4.470 0.000 0.000 0.327 680 S CA 0.000 58.249 58.200 0.083 0.000 1.107 680 S CB 0.000 63.226 63.200 0.043 0.000 0.593 680 S HN 0.000 nan 8.310 nan 0.000 0.517