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 1na8_1_B DATA FIRST_RESID 495 DATA SEQUENCE LSLASITVPL ESIKPSNILP VTVYDQHGFR ILFHFARDPL PGRSDVLVVV DATA SEQUENCE VSMLSTAPQP IRNIVFQSAV PKVMKVKLQP PSGMELPAFN PIVHPSAITQ DATA SEQUENCE VLLLANPQKE KVRLRYKLTF TMGDQTYNEM GDVDQFPPPE TWGSL 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 495 L HA 0.000 nan 4.340 nan 0.000 0.249 495 L C 0.000 176.881 176.870 0.018 0.000 1.165 495 L CA 0.000 54.851 54.840 0.018 0.000 0.813 495 L CB 0.000 42.074 42.059 0.025 0.000 0.961 496 S N 1.842 117.552 115.700 0.017 0.000 2.568 496 S HA 0.656 5.126 4.470 -0.001 0.000 0.293 496 S C 0.048 174.657 174.600 0.016 0.000 1.089 496 S CA -0.653 57.557 58.200 0.016 0.000 0.945 496 S CB 1.762 64.969 63.200 0.013 0.000 1.077 496 S HN 0.586 nan 8.310 nan 0.000 0.485 497 L N 2.997 124.230 121.223 0.016 0.000 2.653 497 L HA 0.333 4.672 4.340 -0.001 0.000 0.231 497 L C 2.185 179.062 176.870 0.012 0.000 1.153 497 L CA 0.157 55.005 54.840 0.014 0.000 0.933 497 L CB -0.531 41.536 42.059 0.014 0.000 1.175 497 L HN 0.796 nan 8.230 nan 0.000 0.473 498 A N -0.232 122.595 122.820 0.012 0.000 1.972 498 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 498 A C 2.467 180.057 177.584 0.009 0.000 1.169 498 A CA 2.122 54.165 52.037 0.011 0.000 0.635 498 A CB -0.172 18.835 19.000 0.011 0.000 0.810 498 A HN 0.348 nan 8.150 nan 0.000 0.446 499 S N -1.384 114.322 115.700 0.009 0.000 2.523 499 S HA 0.290 4.759 4.470 -0.001 0.000 0.217 499 S C 0.254 174.858 174.600 0.007 0.000 0.996 499 S CA -0.440 57.765 58.200 0.008 0.000 0.921 499 S CB -0.172 63.033 63.200 0.008 0.000 0.829 499 S HN 0.232 nan 8.310 nan 0.000 0.495 500 I N 2.945 123.520 120.570 0.007 0.000 2.342 500 I HA 0.383 4.552 4.170 -0.001 0.000 0.291 500 I C -0.072 176.046 176.117 0.002 0.000 1.010 500 I CA 0.247 61.551 61.300 0.005 0.000 1.308 500 I CB 0.686 38.690 38.000 0.007 0.000 1.400 500 I HN 0.040 nan 8.210 nan 0.000 0.488 501 T N 5.578 120.132 114.554 0.000 0.000 2.912 501 T HA 0.534 4.883 4.350 -0.001 0.000 0.299 501 T C -0.459 174.237 174.700 -0.006 0.000 1.052 501 T CA -0.439 61.659 62.100 -0.003 0.000 0.996 501 T CB 2.547 71.414 68.868 -0.001 0.000 1.070 501 T HN 0.210 nan 8.240 nan 0.000 0.465 502 V N 4.918 124.825 119.914 -0.012 0.000 2.340 502 V HA 0.337 4.456 4.120 -0.001 0.000 0.277 502 V C -2.421 173.662 176.094 -0.018 0.000 1.017 502 V CA -1.952 60.338 62.300 -0.016 0.000 0.820 502 V CB 1.247 33.056 31.823 -0.023 0.000 1.028 502 V HN 0.681 nan 8.190 nan 0.000 0.436 503 P HA 0.050 nan 4.420 nan 0.000 0.265 503 P C 0.874 178.161 177.300 -0.022 0.000 1.193 503 P CA -0.114 62.977 63.100 -0.016 0.000 0.765 503 P CB 0.867 32.559 31.700 -0.012 0.000 0.823 504 L N 4.006 125.215 121.223 -0.024 0.000 2.013 504 L HA -0.238 4.101 4.340 -0.001 0.000 0.212 504 L C 2.022 178.873 176.870 -0.032 0.000 1.073 504 L CA 2.107 56.928 54.840 -0.032 0.000 0.753 504 L CB -1.118 40.922 42.059 -0.032 0.000 0.890 504 L HN 0.328 nan 8.230 nan 0.000 0.432 505 E N -0.530 119.654 120.200 -0.026 0.000 2.267 505 E HA -0.180 4.170 4.350 -0.001 0.000 0.197 505 E C 2.061 178.647 176.600 -0.023 0.000 0.998 505 E CA 1.140 57.525 56.400 -0.025 0.000 0.830 505 E CB -0.255 29.433 29.700 -0.021 0.000 0.751 505 E HN 0.739 nan 8.360 nan 0.000 0.491 506 S N -0.971 114.717 115.700 -0.021 0.000 2.593 506 S HA 0.140 4.609 4.470 -0.001 0.000 0.217 506 S C 0.729 175.317 174.600 -0.021 0.000 0.966 506 S CA -0.339 57.850 58.200 -0.018 0.000 0.914 506 S CB -0.175 63.017 63.200 -0.015 0.000 0.776 506 S HN 0.131 nan 8.310 nan 0.000 0.523 507 I N 3.013 123.566 120.570 -0.028 0.000 2.395 507 I HA 0.238 4.408 4.170 -0.001 0.000 0.289 507 I C 0.144 176.244 176.117 -0.029 0.000 1.023 507 I CA -0.560 60.722 61.300 -0.030 0.000 1.350 507 I CB 1.166 39.142 38.000 -0.040 0.000 1.409 507 I HN 0.232 nan 8.210 nan 0.000 0.507 508 K N 7.598 127.985 120.400 -0.020 0.000 2.293 508 K HA 0.533 4.852 4.320 -0.001 0.000 0.267 508 K C -2.701 173.892 176.600 -0.011 0.000 1.010 508 K CA -1.768 54.510 56.287 -0.017 0.000 0.875 508 K CB 1.000 33.495 32.500 -0.008 0.000 1.106 508 K HN 0.194 nan 8.250 nan 0.000 0.450 509 P HA -0.081 nan 4.420 nan 0.000 0.264 509 P C -0.117 177.198 177.300 0.024 0.000 1.193 509 P CA -0.012 63.083 63.100 -0.008 0.000 0.763 509 P CB 0.969 32.645 31.700 -0.040 0.000 0.810 510 S N 2.474 118.209 115.700 0.058 0.000 2.641 510 S HA 0.169 4.639 4.470 -0.001 0.000 0.261 510 S C 0.980 175.628 174.600 0.079 0.000 1.257 510 S CA -0.544 57.701 58.200 0.075 0.000 0.983 510 S CB 0.332 63.601 63.200 0.114 0.000 0.990 510 S HN 0.384 nan 8.310 nan 0.000 0.572 511 N N -0.233 118.512 118.700 0.076 0.000 2.336 511 N HA 0.261 5.001 4.740 -0.001 0.000 0.189 511 N C -0.168 175.395 175.510 0.088 0.000 1.113 511 N CA 0.083 53.174 53.050 0.069 0.000 0.858 511 N CB -0.256 38.261 38.487 0.050 0.000 0.970 511 N HN 0.569 nan 8.380 nan 0.000 0.471 512 I N 1.534 122.178 120.570 0.123 0.000 2.588 512 I HA -0.033 4.136 4.170 -0.001 0.000 0.283 512 I C 0.476 176.697 176.117 0.173 0.000 1.119 512 I CA -0.562 60.826 61.300 0.148 0.000 1.419 512 I CB 0.662 38.772 38.000 0.184 0.000 1.394 512 I HN -0.109 nan 8.210 nan 0.000 0.562 513 L N 10.128 131.427 121.223 0.126 0.000 2.540 513 L HA 0.128 4.467 4.340 -0.001 0.000 0.276 513 L C -1.840 175.093 176.870 0.107 0.000 1.212 513 L CA -0.660 54.235 54.840 0.091 0.000 0.893 513 L CB -0.250 41.843 42.059 0.055 0.000 1.138 513 L HN 0.394 nan 8.230 nan 0.000 0.491 514 P HA 0.148 nan 4.420 nan 0.000 0.274 514 P C -1.236 175.962 177.300 -0.170 0.000 1.256 514 P CA -0.332 62.614 63.100 -0.257 0.000 0.795 514 P CB 0.915 32.203 31.700 -0.687 0.000 1.038 515 V N 0.569 120.330 119.914 -0.254 0.000 2.487 515 V HA 0.231 4.351 4.120 -0.001 0.000 0.298 515 V C 0.198 176.116 176.094 -0.294 0.000 1.028 515 V CA -0.362 61.823 62.300 -0.191 0.000 0.860 515 V CB 1.738 33.496 31.823 -0.107 0.000 0.991 515 V HN 0.517 nan 8.190 nan 0.000 0.427 516 T N 4.628 119.036 114.554 -0.244 0.000 2.737 516 T HA 0.244 4.594 4.350 -0.001 0.000 0.296 516 T C 0.859 175.384 174.700 -0.291 0.000 0.922 516 T CA -0.046 61.898 62.100 -0.260 0.000 1.079 516 T CB 1.383 70.136 68.868 -0.193 0.000 0.892 516 T HN 0.404 nan 8.240 nan 0.000 0.514 517 V N 3.047 122.728 119.914 -0.388 0.000 2.949 517 V HA 0.226 4.345 4.120 -0.001 0.000 0.245 517 V C -0.119 175.861 176.094 -0.190 0.000 1.086 517 V CA 0.547 62.606 62.300 -0.402 0.000 1.097 517 V CB -0.042 31.316 31.823 -0.775 0.000 0.762 517 V HN 0.844 nan 8.190 nan 0.000 0.470 518 Y N -0.020 120.065 120.300 -0.359 0.000 2.504 518 Y HA 0.614 5.164 4.550 -0.001 0.000 0.344 518 Y C -1.715 174.027 175.900 -0.264 0.000 1.023 518 Y CA -1.232 56.720 58.100 -0.248 0.000 1.020 518 Y CB 2.185 40.465 38.460 -0.298 0.000 1.282 518 Y HN 0.073 nan 8.280 nan 0.000 0.454 519 D N 4.215 124.162 120.400 -0.755 0.000 2.474 519 D HA 0.258 4.897 4.640 -0.001 0.000 0.234 519 D C -1.719 174.204 176.300 -0.629 0.000 1.323 519 D CA -0.032 53.654 54.000 -0.524 0.000 0.915 519 D CB 0.508 41.120 40.800 -0.312 0.000 1.487 519 D HN 0.692 nan 8.370 nan 0.000 0.524 520 Q N 1.328 120.740 119.800 -0.647 0.000 2.377 520 Q HA 0.332 4.672 4.340 -0.001 0.000 0.279 520 Q C -0.358 175.482 176.000 -0.266 0.000 1.049 520 Q CA -0.917 54.532 55.803 -0.590 0.000 0.825 520 Q CB 2.039 30.265 28.738 -0.853 0.000 1.401 520 Q HN 0.373 nan 8.270 nan 0.000 0.404 521 H N -0.222 118.851 119.070 0.005 0.000 2.862 521 H HA -0.212 4.343 4.556 -0.001 0.000 0.290 521 H C 0.812 176.171 175.328 0.051 0.000 1.211 521 H CA 1.212 57.280 56.048 0.033 0.000 1.140 521 H CB -1.613 28.159 29.762 0.016 0.000 1.341 521 H HN 1.177 nan 8.280 nan 0.000 0.392 522 G N -0.402 108.439 108.800 0.068 0.000 2.155 522 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.257 522 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.257 522 G C -0.141 174.844 174.900 0.142 0.000 0.983 522 G CA 0.378 45.507 45.100 0.050 0.000 0.676 522 G HN 0.500 nan 8.290 nan 0.000 0.528 523 F N 2.176 122.114 119.950 -0.020 0.000 2.411 523 F HA 0.738 5.264 4.527 -0.001 0.000 0.352 523 F C 0.375 176.177 175.800 0.004 0.000 1.123 523 F CA -2.023 55.954 58.000 -0.038 0.000 1.044 523 F CB 0.851 39.777 39.000 -0.123 0.000 1.135 523 F HN 0.078 nan 8.300 nan 0.000 0.461 524 R N 6.879 127.312 120.500 -0.111 0.000 2.562 524 R HA 0.645 4.984 4.340 -0.001 0.000 0.298 524 R C -1.216 174.853 176.300 -0.385 0.000 0.961 524 R CA -0.897 55.059 56.100 -0.239 0.000 0.881 524 R CB 2.417 32.638 30.300 -0.131 0.000 1.159 524 R HN 0.604 nan 8.270 nan 0.000 0.450 525 I N 4.709 125.044 120.570 -0.392 0.000 2.418 525 I HA 0.380 4.550 4.170 -0.001 0.000 0.287 525 I C -0.581 175.330 176.117 -0.342 0.000 1.008 525 I CA -0.615 60.431 61.300 -0.424 0.000 1.104 525 I CB 1.518 39.173 38.000 -0.574 0.000 1.264 525 I HN 0.318 nan 8.210 nan 0.000 0.438 526 L N 5.846 126.919 121.223 -0.251 0.000 2.362 526 L HA 0.565 4.904 4.340 -0.001 0.000 0.271 526 L C -0.917 175.894 176.870 -0.097 0.000 1.002 526 L CA -0.597 54.095 54.840 -0.246 0.000 0.818 526 L CB 2.238 44.155 42.059 -0.236 0.000 1.298 526 L HN 0.444 nan 8.230 nan 0.000 0.420 527 F N 0.841 120.486 119.950 -0.510 0.000 2.404 527 F HA 0.362 4.888 4.527 -0.001 0.000 0.354 527 F C -0.055 175.207 175.800 -0.897 0.000 1.122 527 F CA -0.753 56.885 58.000 -0.604 0.000 1.080 527 F CB 1.247 39.872 39.000 -0.624 0.000 1.131 527 F HN 0.486 nan 8.300 nan 0.000 0.471 528 H N 3.282 122.059 119.070 -0.489 0.000 2.505 528 H HA 0.350 4.906 4.556 -0.001 0.000 0.338 528 H C -0.797 174.219 175.328 -0.519 0.000 1.057 528 H CA -0.496 55.276 56.048 -0.459 0.000 1.202 528 H CB 1.361 30.996 29.762 -0.213 0.000 1.466 528 H HN 0.361 nan 8.280 nan 0.000 0.499 529 F N 1.366 121.350 119.950 0.056 0.000 2.380 529 F HA 0.724 5.251 4.527 -0.001 0.000 0.321 529 F C 0.651 176.437 175.800 -0.023 0.000 1.103 529 F CA -0.556 57.434 58.000 -0.017 0.000 1.067 529 F CB 1.114 40.102 39.000 -0.019 0.000 1.265 529 F HN 0.570 nan 8.300 nan 0.000 0.517 530 A N 1.090 123.983 122.820 0.122 0.000 2.599 530 A HA 0.764 5.083 4.320 -0.001 0.000 0.290 530 A C -0.957 176.623 177.584 -0.006 0.000 1.101 530 A CA -1.197 50.865 52.037 0.042 0.000 0.674 530 A CB 1.444 20.445 19.000 0.003 0.000 1.277 530 A HN 0.747 nan 8.150 nan 0.000 0.419 531 R N 0.107 120.606 120.500 -0.002 0.000 2.549 531 R HA 0.498 4.838 4.340 -0.001 0.000 0.259 531 R C -1.079 175.210 176.300 -0.018 0.000 1.095 531 R CA -0.744 55.351 56.100 -0.008 0.000 1.148 531 R CB 0.515 30.827 30.300 0.020 0.000 1.181 531 R HN 0.649 nan 8.270 nan 0.000 0.571 532 D N 1.675 122.071 120.400 -0.007 0.000 2.411 532 D HA 0.125 4.765 4.640 -0.001 0.000 0.225 532 D C -1.406 174.897 176.300 0.004 0.000 1.156 532 D CA -2.398 51.599 54.000 -0.006 0.000 0.874 532 D CB 1.094 41.897 40.800 0.005 0.000 1.034 532 D HN 0.221 nan 8.370 nan 0.000 0.502 533 P HA -0.108 nan 4.420 nan 0.000 0.219 533 P C 0.505 177.807 177.300 0.004 0.000 1.146 533 P CA 0.593 63.693 63.100 0.001 0.000 0.808 533 P CB 0.276 31.973 31.700 -0.005 0.000 0.779 534 L N 2.959 124.185 121.223 0.004 0.000 2.325 534 L HA 0.204 4.544 4.340 -0.001 0.000 0.284 534 L C -1.781 175.097 176.870 0.013 0.000 1.089 534 L CA -1.787 53.057 54.840 0.007 0.000 0.836 534 L CB 0.340 42.403 42.059 0.006 0.000 1.184 534 L HN -0.099 nan 8.230 nan 0.000 0.444 535 P HA 0.110 nan 4.420 nan 0.000 0.225 535 P C 0.683 177.994 177.300 0.018 0.000 1.813 535 P CA -0.069 63.042 63.100 0.018 0.000 1.013 535 P CB 0.824 32.534 31.700 0.016 0.000 1.961 536 G N 1.432 110.244 108.800 0.021 0.000 2.559 536 G HA2 0.070 4.030 3.960 -0.001 0.000 0.209 536 G HA3 0.070 4.030 3.960 -0.001 0.000 0.209 536 G C 0.668 175.583 174.900 0.025 0.000 1.151 536 G CA 0.218 45.330 45.100 0.020 0.000 0.824 536 G HN 0.421 nan 8.290 nan 0.000 0.543 537 R N -1.571 118.950 120.500 0.034 0.000 2.728 537 R HA 0.378 4.717 4.340 -0.001 0.000 0.274 537 R C 0.806 177.143 176.300 0.061 0.000 1.030 537 R CA 0.175 56.300 56.100 0.042 0.000 0.876 537 R CB 0.677 31.002 30.300 0.042 0.000 1.259 537 R HN -0.026 nan 8.270 nan 0.000 0.468 538 S N -0.230 115.512 115.700 0.071 0.000 2.527 538 S HA -0.071 4.398 4.470 -0.001 0.000 0.222 538 S C 0.900 175.605 174.600 0.174 0.000 0.985 538 S CA 1.149 59.411 58.200 0.104 0.000 0.921 538 S CB -0.112 63.137 63.200 0.081 0.000 0.772 538 S HN 0.671 nan 8.310 nan 0.000 0.529 539 D N 1.132 121.624 120.400 0.153 0.000 2.348 539 D HA -0.030 4.609 4.640 -0.001 0.000 0.216 539 D C 0.432 176.943 176.300 0.353 0.000 0.970 539 D CA 0.286 54.415 54.000 0.213 0.000 0.889 539 D CB -0.334 40.534 40.800 0.115 0.000 0.912 539 D HN 0.332 nan 8.370 nan 0.000 0.524 540 V N 1.292 121.342 119.914 0.226 0.000 2.481 540 V HA 0.279 4.398 4.120 -0.001 0.000 0.286 540 V C -0.155 175.902 176.094 -0.062 0.000 1.042 540 V CA -1.022 61.346 62.300 0.113 0.000 0.928 540 V CB 1.633 33.481 31.823 0.042 0.000 0.986 540 V HN 0.088 nan 8.190 nan 0.000 0.462 541 L N 6.252 127.253 121.223 -0.369 0.000 2.296 541 L HA 0.644 4.983 4.340 -0.001 0.000 0.286 541 L C -0.401 176.262 176.870 -0.345 0.000 1.023 541 L CA 0.132 54.543 54.840 -0.715 0.000 0.812 541 L CB 1.687 42.756 42.059 -1.651 0.000 1.223 541 L HN 0.432 nan 8.230 nan 0.000 0.421 542 V N 5.864 125.643 119.914 -0.226 0.000 2.481 542 V HA 0.559 4.679 4.120 -0.001 0.000 0.286 542 V C -0.338 175.694 176.094 -0.103 0.000 1.042 542 V CA -0.490 61.730 62.300 -0.132 0.000 0.928 542 V CB 1.670 33.441 31.823 -0.087 0.000 0.986 542 V HN 0.569 nan 8.190 nan 0.000 0.462 543 V N 5.283 125.113 119.914 -0.139 0.000 2.577 543 V HA 0.412 4.531 4.120 -0.001 0.000 0.303 543 V C -0.403 175.541 176.094 -0.249 0.000 1.042 543 V CA -0.610 61.554 62.300 -0.225 0.000 0.872 543 V CB 2.284 33.893 31.823 -0.358 0.000 0.998 543 V HN 0.584 nan 8.190 nan 0.000 0.423 544 V N 5.680 125.463 119.914 -0.219 0.000 2.383 544 V HA 0.371 4.491 4.120 -0.001 0.000 0.275 544 V C -0.016 175.971 176.094 -0.178 0.000 1.036 544 V CA -0.517 61.688 62.300 -0.160 0.000 0.889 544 V CB 1.783 33.544 31.823 -0.103 0.000 0.985 544 V HN 0.614 nan 8.190 nan 0.000 0.459 545 V N 4.806 124.604 119.914 -0.194 0.000 2.385 545 V HA 0.351 4.470 4.120 -0.001 0.000 0.269 545 V C 0.384 176.406 176.094 -0.121 0.000 1.043 545 V CA -0.051 62.134 62.300 -0.191 0.000 0.906 545 V CB 1.314 32.950 31.823 -0.313 0.000 0.995 545 V HN 0.907 nan 8.190 nan 0.000 0.467 546 S N 6.817 122.480 115.700 -0.061 0.000 2.475 546 S HA 0.720 5.189 4.470 -0.001 0.000 0.298 546 S C -0.335 174.210 174.600 -0.091 0.000 1.119 546 S CA -0.645 57.530 58.200 -0.041 0.000 1.085 546 S CB 1.273 64.494 63.200 0.036 0.000 1.028 546 S HN 0.660 nan 8.310 nan 0.000 0.489 547 M N 4.091 123.663 119.600 -0.048 0.000 2.190 547 M HA 0.534 5.014 4.480 -0.001 0.000 0.312 547 M C -1.401 174.971 176.300 0.120 0.000 0.990 547 M CA -0.396 54.899 55.300 -0.008 0.000 0.927 547 M CB 1.090 33.746 32.600 0.094 0.000 1.571 547 M HN 0.362 nan 8.290 nan 0.000 0.427 548 L N 1.263 122.573 121.223 0.144 0.000 2.401 548 L HA 0.766 5.106 4.340 -0.001 0.000 0.266 548 L C -0.380 176.644 176.870 0.256 0.000 0.991 548 L CA -0.676 54.264 54.840 0.166 0.000 0.818 548 L CB 2.209 44.328 42.059 0.100 0.000 1.321 548 L HN 0.680 nan 8.230 nan 0.000 0.413 549 S N -0.521 115.304 115.700 0.209 0.000 2.532 549 S HA 0.513 4.983 4.470 -0.001 0.000 0.299 549 S C 0.354 175.058 174.600 0.174 0.000 1.105 549 S CA -0.115 58.187 58.200 0.171 0.000 1.018 549 S CB 1.531 64.754 63.200 0.038 0.000 1.021 549 S HN 0.780 nan 8.310 nan 0.000 0.483 550 T N 1.480 116.051 114.554 0.028 0.000 3.134 550 T HA 0.523 4.872 4.350 -0.001 0.000 0.260 550 T C 0.648 175.316 174.700 -0.053 0.000 1.027 550 T CA 0.099 62.078 62.100 -0.201 0.000 0.913 550 T CB 0.022 68.650 68.868 -0.400 0.000 1.046 550 T HN 0.756 nan 8.240 nan 0.000 0.553 551 A N 3.217 126.062 122.820 0.043 0.000 2.425 551 A HA 0.526 4.845 4.320 -0.001 0.000 0.242 551 A C -1.097 176.536 177.584 0.082 0.000 1.077 551 A CA -1.438 50.629 52.037 0.051 0.000 0.781 551 A CB 0.361 19.388 19.000 0.045 0.000 1.020 551 A HN 0.265 nan 8.150 nan 0.000 0.494 552 P HA 0.034 nan 4.420 nan 0.000 0.253 552 P C -0.266 177.066 177.300 0.054 0.000 1.260 552 P CA 0.531 63.674 63.100 0.071 0.000 0.800 552 P CB 0.006 31.739 31.700 0.055 0.000 1.162 553 Q N -0.749 119.079 119.800 0.047 0.000 2.456 553 Q HA 0.655 4.994 4.340 -0.001 0.000 0.283 553 Q C -3.269 172.741 176.000 0.016 0.000 1.084 553 Q CA -2.787 53.036 55.803 0.032 0.000 0.801 553 Q CB 1.581 30.342 28.738 0.038 0.000 1.434 553 Q HN -0.212 nan 8.270 nan 0.000 0.419 554 P HA 0.298 nan 4.420 nan 0.000 0.274 554 P C -0.864 176.415 177.300 -0.035 0.000 1.231 554 P CA -0.212 62.875 63.100 -0.021 0.000 0.790 554 P CB 0.635 32.325 31.700 -0.016 0.000 0.951 555 I N 2.246 122.757 120.570 -0.098 0.000 2.378 555 I HA 0.399 4.568 4.170 -0.001 0.000 0.291 555 I C 0.728 176.796 176.117 -0.081 0.000 0.992 555 I CA -0.554 60.665 61.300 -0.134 0.000 1.154 555 I CB 1.282 39.016 38.000 -0.444 0.000 1.315 555 I HN 0.173 nan 8.210 nan 0.000 0.448 556 R N 4.433 124.940 120.500 0.011 0.000 2.902 556 R HA 0.491 4.830 4.340 -0.001 0.000 0.258 556 R C -0.086 176.264 176.300 0.083 0.000 1.071 556 R CA -1.012 55.106 56.100 0.031 0.000 1.024 556 R CB 0.997 31.316 30.300 0.031 0.000 1.184 556 R HN 0.577 nan 8.270 nan 0.000 0.492 557 N N 0.455 119.199 118.700 0.074 0.000 2.754 557 N HA -0.178 4.562 4.740 -0.001 0.000 0.248 557 N C -0.825 174.777 175.510 0.153 0.000 1.093 557 N CA 0.763 53.871 53.050 0.097 0.000 0.699 557 N CB -1.128 37.411 38.487 0.087 0.000 1.016 557 N HN 0.507 nan 8.380 nan 0.000 0.552 558 I N 0.957 121.618 120.570 0.151 0.000 2.452 558 I HA 0.106 4.276 4.170 -0.001 0.000 0.287 558 I C 0.553 176.792 176.117 0.204 0.000 1.079 558 I CA -0.113 61.316 61.300 0.215 0.000 1.387 558 I CB 0.848 38.941 38.000 0.157 0.000 1.404 558 I HN -0.215 nan 8.210 nan 0.000 0.522 559 V N 7.668 127.728 119.914 0.243 0.000 2.447 559 V HA 0.270 4.389 4.120 -0.001 0.000 0.292 559 V C -0.671 175.578 176.094 0.258 0.000 1.021 559 V CA -0.621 61.803 62.300 0.206 0.000 0.850 559 V CB 1.550 33.459 31.823 0.143 0.000 1.005 559 V HN 0.433 nan 8.190 nan 0.000 0.426 560 F N 4.973 124.990 119.950 0.113 0.000 2.361 560 F HA 0.590 5.117 4.527 -0.001 0.000 0.364 560 F C 0.323 176.194 175.800 0.119 0.000 1.120 560 F CA 0.032 58.097 58.000 0.108 0.000 1.102 560 F CB 0.914 39.953 39.000 0.065 0.000 1.183 560 F HN 0.527 nan 8.300 nan 0.000 0.476 561 Q N 2.994 122.596 119.800 -0.331 0.000 2.240 561 Q HA 0.744 5.083 4.340 -0.001 0.000 0.260 561 Q C -0.992 174.805 176.000 -0.339 0.000 1.018 561 Q CA -1.255 54.415 55.803 -0.222 0.000 0.898 561 Q CB 2.308 31.000 28.738 -0.076 0.000 1.301 561 Q HN 0.604 nan 8.270 nan 0.000 0.469 562 S N -0.637 114.995 115.700 -0.113 0.000 2.550 562 S HA 0.812 5.281 4.470 -0.001 0.000 0.270 562 S C -1.723 172.894 174.600 0.028 0.000 1.145 562 S CA -0.719 57.471 58.200 -0.016 0.000 0.852 562 S CB 1.923 65.181 63.200 0.096 0.000 1.119 562 S HN 0.696 nan 8.310 nan 0.000 0.465 563 A N 0.993 123.844 122.820 0.051 0.000 2.556 563 A HA 0.965 5.284 4.320 -0.001 0.000 0.294 563 A C -1.474 176.147 177.584 0.061 0.000 1.091 563 A CA -0.768 51.295 52.037 0.043 0.000 0.704 563 A CB 1.680 20.693 19.000 0.022 0.000 1.300 563 A HN 0.783 nan 8.150 nan 0.000 0.406 564 V N 1.044 120.986 119.914 0.045 0.000 3.114 564 V HA 0.631 4.751 4.120 -0.001 0.000 0.308 564 V C -2.501 173.611 176.094 0.030 0.000 1.168 564 V CA -1.799 60.527 62.300 0.044 0.000 1.015 564 V CB 2.359 34.203 31.823 0.035 0.000 1.050 564 V HN 0.907 nan 8.190 nan 0.000 0.433 565 P HA 0.109 nan 4.420 nan 0.000 0.267 565 P C 0.392 177.702 177.300 0.016 0.000 1.201 565 P CA 0.087 63.199 63.100 0.020 0.000 0.775 565 P CB 0.373 32.084 31.700 0.018 0.000 0.854 566 K N 1.530 121.938 120.400 0.013 0.000 2.281 566 K HA -0.114 4.205 4.320 -0.001 0.000 0.203 566 K C 1.197 177.802 176.600 0.009 0.000 1.046 566 K CA 1.131 57.424 56.287 0.011 0.000 0.938 566 K CB -0.234 32.271 32.500 0.008 0.000 0.737 566 K HN 0.254 nan 8.250 nan 0.000 0.458 567 V N 1.240 121.157 119.914 0.006 0.000 2.913 567 V HA -0.120 3.999 4.120 -0.001 0.000 0.260 567 V C 1.310 177.408 176.094 0.006 0.000 1.098 567 V CA 1.170 63.471 62.300 0.002 0.000 1.121 567 V CB -1.227 30.593 31.823 -0.004 0.000 0.714 567 V HN 0.349 nan 8.190 nan 0.000 0.487 568 M N -1.735 117.872 119.600 0.012 0.000 2.704 568 M HA 0.755 5.234 4.480 -0.001 0.000 0.284 568 M C -1.118 175.196 176.300 0.023 0.000 1.275 568 M CA -1.004 54.308 55.300 0.021 0.000 0.811 568 M CB 2.283 34.898 32.600 0.026 0.000 1.741 568 M HN -0.305 nan 8.290 nan 0.000 0.458 569 K N 0.736 121.153 120.400 0.029 0.000 2.395 569 K HA 0.817 5.136 4.320 -0.001 0.000 0.247 569 K C -1.693 174.922 176.600 0.024 0.000 0.973 569 K CA -0.806 55.496 56.287 0.025 0.000 0.828 569 K CB 3.089 35.602 32.500 0.023 0.000 1.272 569 K HN 0.650 nan 8.250 nan 0.000 0.439 570 V N 1.045 120.973 119.914 0.024 0.000 2.841 570 V HA 0.643 4.762 4.120 -0.001 0.000 0.310 570 V C -1.598 174.512 176.094 0.027 0.000 1.090 570 V CA -0.653 61.662 62.300 0.025 0.000 0.930 570 V CB 2.127 33.974 31.823 0.041 0.000 1.014 570 V HN 0.790 nan 8.190 nan 0.000 0.425 571 K N 5.355 125.769 120.400 0.023 0.000 2.513 571 K HA 0.709 5.029 4.320 -0.001 0.000 0.251 571 K C -2.243 174.375 176.600 0.029 0.000 0.939 571 K CA -0.486 55.816 56.287 0.025 0.000 0.793 571 K CB 1.990 34.500 32.500 0.016 0.000 1.241 571 K HN 0.674 nan 8.250 nan 0.000 0.431 572 L N 4.424 125.673 121.223 0.043 0.000 2.325 572 L HA 0.413 4.752 4.340 -0.001 0.000 0.281 572 L C -0.182 176.713 176.870 0.043 0.000 1.004 572 L CA -0.691 54.183 54.840 0.057 0.000 0.823 572 L CB 1.913 44.033 42.059 0.102 0.000 1.236 572 L HN 0.684 nan 8.230 nan 0.000 0.415 573 Q N 3.634 123.451 119.800 0.028 0.000 2.382 573 Q HA 0.299 4.638 4.340 -0.001 0.000 0.229 573 Q C -2.221 173.798 176.000 0.032 0.000 1.006 573 Q CA -1.861 53.954 55.803 0.021 0.000 0.916 573 Q CB 0.357 29.099 28.738 0.006 0.000 1.235 573 Q HN 0.314 nan 8.270 nan 0.000 0.512 574 P HA -0.009 nan 4.420 nan 0.000 0.264 574 P C -2.379 174.940 177.300 0.031 0.000 1.183 574 P CA -0.577 62.542 63.100 0.033 0.000 0.763 574 P CB -0.097 31.617 31.700 0.024 0.000 0.807 575 P HA 0.081 nan 4.420 nan 0.000 0.278 575 P C 0.573 177.888 177.300 0.025 0.000 1.266 575 P CA -0.307 62.815 63.100 0.036 0.000 0.807 575 P CB 0.608 32.343 31.700 0.058 0.000 1.094 576 S N -0.730 114.980 115.700 0.017 0.000 2.447 576 S HA 0.199 4.668 4.470 -0.001 0.000 0.233 576 S C 1.014 175.624 174.600 0.018 0.000 1.006 576 S CA 0.727 58.934 58.200 0.012 0.000 0.957 576 S CB -0.882 62.321 63.200 0.006 0.000 0.773 576 S HN 0.853 nan 8.310 nan 0.000 0.507 577 G N 0.629 109.444 108.800 0.026 0.000 2.488 577 G HA2 0.494 4.453 3.960 -0.001 0.000 0.301 577 G HA3 0.494 4.453 3.960 -0.001 0.000 0.301 577 G C -0.412 174.511 174.900 0.039 0.000 1.339 577 G CA -0.315 44.801 45.100 0.027 0.000 0.803 577 G HN 0.474 nan 8.290 nan 0.000 0.482 578 M N -1.187 118.434 119.600 0.036 0.000 2.511 578 M HA 0.637 5.116 4.480 -0.001 0.000 0.387 578 M C -0.430 175.889 176.300 0.030 0.000 1.112 578 M CA -0.138 55.191 55.300 0.048 0.000 0.921 578 M CB 1.061 33.693 32.600 0.053 0.000 1.501 578 M HN 0.306 nan 8.290 nan 0.000 0.538 579 E N 1.043 121.248 120.200 0.008 0.000 2.390 579 E HA 0.727 5.077 4.350 -0.001 0.000 0.277 579 E C -1.815 174.763 176.600 -0.035 0.000 0.939 579 E CA -0.715 55.673 56.400 -0.019 0.000 0.769 579 E CB 3.236 32.930 29.700 -0.010 0.000 1.251 579 E HN 0.311 nan 8.360 nan 0.000 0.450 580 L N 2.686 123.866 121.223 -0.071 0.000 2.370 580 L HA 0.594 4.933 4.340 -0.001 0.000 0.266 580 L C -2.356 174.480 176.870 -0.056 0.000 1.002 580 L CA -2.031 52.772 54.840 -0.062 0.000 0.818 580 L CB 2.093 44.100 42.059 -0.087 0.000 1.325 580 L HN 0.369 nan 8.230 nan 0.000 0.418 581 P HA 0.212 nan 4.420 nan 0.000 0.276 581 P C -0.770 176.518 177.300 -0.019 0.000 1.261 581 P CA -0.476 62.600 63.100 -0.041 0.000 0.800 581 P CB 0.905 32.566 31.700 -0.064 0.000 1.066 582 A N 1.435 124.251 122.820 -0.006 0.000 2.520 582 A HA 0.107 4.427 4.320 -0.001 0.000 0.235 582 A C -0.026 177.593 177.584 0.058 0.000 1.065 582 A CA -0.149 51.910 52.037 0.037 0.000 0.764 582 A CB -0.798 18.221 19.000 0.031 0.000 1.002 582 A HN 0.554 nan 8.150 nan 0.000 0.502 583 F N 2.307 122.241 119.950 -0.026 0.000 2.495 583 F HA 0.379 4.906 4.527 -0.000 0.000 0.365 583 F C 0.381 176.166 175.800 -0.025 0.000 1.090 583 F CA 0.217 58.202 58.000 -0.024 0.000 1.235 583 F CB 0.525 39.519 39.000 -0.011 0.000 1.119 583 F HN 0.613 nan 8.300 nan 0.000 0.562 584 N N 7.879 126.278 118.700 -0.502 0.000 2.549 584 N HA 0.336 5.075 4.740 -0.001 0.000 0.281 584 N C -2.254 173.016 175.510 -0.399 0.000 1.084 584 N CA -2.306 50.580 53.050 -0.274 0.000 0.862 584 N CB 1.673 40.044 38.487 -0.193 0.000 1.333 584 N HN 0.228 nan 8.380 nan 0.000 0.523 585 P HA -0.070 nan 4.420 nan 0.000 0.228 585 P C 1.182 178.438 177.300 -0.073 0.000 1.151 585 P CA 0.453 63.516 63.100 -0.062 0.000 0.770 585 P CB 0.469 32.254 31.700 0.141 0.000 0.786 586 I N -0.497 120.022 120.570 -0.084 0.000 2.546 586 I HA -0.043 4.126 4.170 -0.001 0.000 0.255 586 I C 1.645 177.714 176.117 -0.081 0.000 1.163 586 I CA 0.554 61.817 61.300 -0.061 0.000 1.457 586 I CB -1.202 36.769 38.000 -0.049 0.000 1.092 586 I HN -0.106 nan 8.210 nan 0.000 0.434 587 V N -1.242 118.584 119.914 -0.146 0.000 3.166 587 V HA 0.423 4.542 4.120 -0.001 0.000 0.317 587 V C 0.480 176.471 176.094 -0.172 0.000 1.136 587 V CA -1.016 61.192 62.300 -0.154 0.000 1.035 587 V CB 1.268 32.955 31.823 -0.227 0.000 1.110 587 V HN 0.397 nan 8.190 nan 0.000 0.450 588 H N 0.761 119.765 119.070 -0.109 0.000 2.871 588 H HA 0.387 4.942 4.556 -0.001 0.000 0.355 588 H C -2.451 172.785 175.328 -0.153 0.000 1.092 588 H CA -1.067 54.918 56.048 -0.104 0.000 1.420 588 H CB 0.539 30.262 29.762 -0.064 0.000 1.400 588 H HN 0.637 nan 8.280 nan 0.000 0.604 589 P HA 0.124 nan 4.420 nan 0.000 0.274 589 P C -0.572 176.750 177.300 0.036 0.000 1.246 589 P CA -0.570 62.478 63.100 -0.088 0.000 0.795 589 P CB 1.007 32.744 31.700 0.063 0.000 1.006 590 S N -0.606 115.089 115.700 -0.009 0.000 2.704 590 S HA 0.852 5.321 4.470 -0.001 0.000 0.305 590 S C -0.511 174.124 174.600 0.058 0.000 1.107 590 S CA -0.403 57.813 58.200 0.026 0.000 0.993 590 S CB 1.636 64.818 63.200 -0.029 0.000 1.110 590 S HN 0.795 nan 8.310 nan 0.000 0.534 591 A N 0.961 123.811 122.820 0.050 0.000 2.605 591 A HA 0.722 5.042 4.320 -0.001 0.000 0.294 591 A C -1.564 176.041 177.584 0.034 0.000 1.062 591 A CA -0.592 51.475 52.037 0.050 0.000 0.682 591 A CB 0.673 19.696 19.000 0.039 0.000 1.278 591 A HN 0.667 nan 8.150 nan 0.000 0.410 592 I N 1.347 121.940 120.570 0.038 0.000 2.525 592 I HA 0.636 4.806 4.170 -0.001 0.000 0.301 592 I C 0.520 176.637 176.117 0.000 0.000 0.992 592 I CA -0.249 61.065 61.300 0.025 0.000 1.162 592 I CB 2.441 40.467 38.000 0.043 0.000 1.332 592 I HN 0.834 nan 8.210 nan 0.000 0.458 593 T N 2.192 116.740 114.554 -0.011 0.000 2.907 593 T HA 0.608 4.958 4.350 -0.001 0.000 0.292 593 T C -0.901 173.782 174.700 -0.029 0.000 1.043 593 T CA -0.803 61.276 62.100 -0.034 0.000 1.003 593 T CB 2.052 70.895 68.868 -0.041 0.000 1.084 593 T HN 0.630 nan 8.240 nan 0.000 0.483 594 Q N 1.661 121.431 119.800 -0.050 0.000 2.263 594 Q HA 0.537 4.876 4.340 -0.001 0.000 0.262 594 Q C -1.775 174.190 176.000 -0.058 0.000 0.984 594 Q CA -0.758 55.027 55.803 -0.030 0.000 0.813 594 Q CB 2.256 30.994 28.738 -0.001 0.000 1.299 594 Q HN 0.735 nan 8.270 nan 0.000 0.428 595 V N 4.948 124.836 119.914 -0.042 0.000 2.488 595 V HA 0.310 4.429 4.120 -0.001 0.000 0.277 595 V C -0.113 175.951 176.094 -0.050 0.000 1.046 595 V CA -0.282 61.983 62.300 -0.060 0.000 0.986 595 V CB 1.065 32.861 31.823 -0.044 0.000 0.989 595 V HN 0.720 nan 8.190 nan 0.000 0.475 596 L N 6.683 127.851 121.223 -0.092 0.000 2.356 596 L HA 0.630 4.969 4.340 -0.001 0.000 0.277 596 L C -1.018 175.799 176.870 -0.087 0.000 0.996 596 L CA -0.440 54.355 54.840 -0.076 0.000 0.822 596 L CB 1.340 43.321 42.059 -0.129 0.000 1.256 596 L HN 0.528 nan 8.230 nan 0.000 0.413 597 L N 6.081 127.273 121.223 -0.051 0.000 2.307 597 L HA 0.508 4.848 4.340 -0.001 0.000 0.284 597 L C -0.791 176.049 176.870 -0.050 0.000 1.023 597 L CA -0.506 54.300 54.840 -0.058 0.000 0.810 597 L CB 1.848 43.887 42.059 -0.033 0.000 1.231 597 L HN 0.565 nan 8.230 nan 0.000 0.423 598 L N 3.320 124.491 121.223 -0.087 0.000 2.316 598 L HA 0.605 4.945 4.340 -0.001 0.000 0.280 598 L C -0.041 176.852 176.870 0.039 0.000 1.006 598 L CA -0.349 54.458 54.840 -0.055 0.000 0.836 598 L CB 1.723 43.695 42.059 -0.146 0.000 1.221 598 L HN 0.724 nan 8.230 nan 0.000 0.418 599 A N 2.998 125.863 122.820 0.074 0.000 2.252 599 A HA 0.523 4.842 4.320 -0.001 0.000 0.309 599 A C -0.234 177.431 177.584 0.136 0.000 1.285 599 A CA -0.334 51.772 52.037 0.115 0.000 0.900 599 A CB 0.221 19.260 19.000 0.064 0.000 1.157 599 A HN 0.664 nan 8.150 nan 0.000 0.536 600 N N 3.566 122.381 118.700 0.191 0.000 2.726 600 N HA 0.331 5.070 4.740 -0.001 0.000 0.253 600 N C -2.421 173.080 175.510 -0.014 0.000 1.530 600 N CA -1.615 51.481 53.050 0.076 0.000 0.772 600 N CB 1.334 39.865 38.487 0.073 0.000 1.220 600 N HN 0.179 nan 8.380 nan 0.000 0.508 601 P HA -0.096 nan 4.420 nan 0.000 0.216 601 P C 1.022 178.288 177.300 -0.057 0.000 1.153 601 P CA 1.037 64.125 63.100 -0.021 0.000 0.848 601 P CB 0.397 32.095 31.700 -0.003 0.000 0.787 602 Q N -0.111 119.655 119.800 -0.056 0.000 2.500 602 Q HA -0.060 4.279 4.340 -0.001 0.000 0.213 602 Q C 0.348 176.283 176.000 -0.108 0.000 0.974 602 Q CA 0.571 56.334 55.803 -0.066 0.000 0.918 602 Q CB -0.533 28.177 28.738 -0.047 0.000 0.980 602 Q HN 0.353 nan 8.270 nan 0.000 0.505 603 K N 1.185 121.485 120.400 -0.166 0.000 3.148 603 K HA -0.194 4.126 4.320 -0.001 0.000 0.267 603 K C -0.433 176.041 176.600 -0.211 0.000 0.996 603 K CA 0.615 56.740 56.287 -0.270 0.000 0.737 603 K CB -1.500 30.842 32.500 -0.264 0.000 1.308 603 K HN 0.458 nan 8.250 nan 0.000 0.470 604 E N 0.994 121.103 120.200 -0.152 0.000 2.602 604 E HA 0.222 4.572 4.350 -0.001 0.000 0.255 604 E C 0.249 176.793 176.600 -0.094 0.000 1.268 604 E CA -0.956 55.385 56.400 -0.098 0.000 1.007 604 E CB 0.679 30.345 29.700 -0.056 0.000 1.208 604 E HN -0.019 nan 8.360 nan 0.000 0.584 605 K N 1.609 121.985 120.400 -0.040 0.000 2.383 605 K HA 0.107 4.426 4.320 -0.001 0.000 0.286 605 K C -0.889 175.734 176.600 0.037 0.000 1.051 605 K CA -0.068 56.223 56.287 0.006 0.000 0.974 605 K CB 0.528 33.047 32.500 0.032 0.000 0.968 605 K HN 0.229 nan 8.250 nan 0.000 0.475 606 V N 5.856 125.811 119.914 0.069 0.000 2.555 606 V HA 0.182 4.301 4.120 -0.001 0.000 0.286 606 V C 0.407 176.595 176.094 0.156 0.000 1.044 606 V CA 0.034 62.347 62.300 0.023 0.000 1.026 606 V CB 0.708 32.414 31.823 -0.196 0.000 0.981 606 V HN 0.675 nan 8.190 nan 0.000 0.480 607 R N 4.472 125.048 120.500 0.127 0.000 2.502 607 R HA 0.636 4.976 4.340 -0.001 0.000 0.298 607 R C -1.232 175.188 176.300 0.200 0.000 1.018 607 R CA -0.527 55.704 56.100 0.218 0.000 0.899 607 R CB 2.028 32.413 30.300 0.142 0.000 1.181 607 R HN 0.677 nan 8.270 nan 0.000 0.444 608 L N 1.956 123.376 121.223 0.329 0.000 2.341 608 L HA 0.681 5.020 4.340 -0.001 0.000 0.267 608 L C -1.038 175.987 176.870 0.258 0.000 1.009 608 L CA -0.906 54.112 54.840 0.296 0.000 0.819 608 L CB 1.968 44.307 42.059 0.468 0.000 1.323 608 L HN 0.592 nan 8.230 nan 0.000 0.425 609 R N 2.580 123.185 120.500 0.176 0.000 2.480 609 R HA 0.474 4.813 4.340 -0.001 0.000 0.306 609 R C -1.836 174.510 176.300 0.077 0.000 0.958 609 R CA -0.524 55.621 56.100 0.076 0.000 0.861 609 R CB 1.302 31.607 30.300 0.008 0.000 1.171 609 R HN 0.638 nan 8.270 nan 0.000 0.445 610 Y N 0.905 121.206 120.300 0.002 0.000 2.509 610 Y HA 0.679 5.228 4.550 -0.001 0.000 0.341 610 Y C -1.272 174.543 175.900 -0.142 0.000 1.038 610 Y CA -1.397 56.610 58.100 -0.156 0.000 1.089 610 Y CB 1.573 39.915 38.460 -0.197 0.000 1.241 610 Y HN 0.403 nan 8.280 nan 0.000 0.468 611 K N 3.226 123.603 120.400 -0.039 0.000 2.535 611 K HA 0.508 4.827 4.320 -0.001 0.000 0.253 611 K C -2.134 174.505 176.600 0.065 0.000 0.953 611 K CA -0.528 55.755 56.287 -0.008 0.000 0.863 611 K CB 1.311 33.788 32.500 -0.040 0.000 1.111 611 K HN 0.771 nan 8.250 nan 0.000 0.431 612 L N 3.428 124.783 121.223 0.220 0.000 2.313 612 L HA 0.672 5.012 4.340 -0.001 0.000 0.283 612 L C -0.921 176.114 176.870 0.275 0.000 1.013 612 L CA 0.150 55.148 54.840 0.263 0.000 0.816 612 L CB 1.676 43.901 42.059 0.276 0.000 1.236 612 L HN 0.736 nan 8.230 nan 0.000 0.419 613 T N 1.828 116.569 114.554 0.312 0.000 2.900 613 T HA 0.893 5.243 4.350 -0.001 0.000 0.295 613 T C -0.592 174.369 174.700 0.435 0.000 1.044 613 T CA -0.522 61.722 62.100 0.240 0.000 0.995 613 T CB 1.537 70.472 68.868 0.113 0.000 1.072 613 T HN 0.725 nan 8.240 nan 0.000 0.473 614 F N -1.871 118.176 119.950 0.161 0.000 2.900 614 F HA 0.744 5.271 4.527 -0.001 0.000 0.321 614 F C -1.226 174.672 175.800 0.163 0.000 1.160 614 F CA -0.987 57.094 58.000 0.136 0.000 0.890 614 F CB 0.932 40.003 39.000 0.118 0.000 1.334 614 F HN 0.858 nan 8.300 nan 0.000 0.459 615 T N -0.476 114.263 114.554 0.308 0.000 2.916 615 T HA 0.709 5.059 4.350 -0.001 0.000 0.298 615 T C -1.196 173.646 174.700 0.236 0.000 1.031 615 T CA -0.741 61.470 62.100 0.185 0.000 0.993 615 T CB 1.814 70.722 68.868 0.067 0.000 1.045 615 T HN 0.822 nan 8.240 nan 0.000 0.454 616 M N 3.225 122.971 119.600 0.242 0.000 2.018 616 M HA 0.531 5.010 4.480 -0.001 0.000 0.311 616 M C 1.087 177.454 176.300 0.111 0.000 0.928 616 M CA -0.294 55.121 55.300 0.191 0.000 0.911 616 M CB 1.078 33.839 32.600 0.267 0.000 1.447 616 M HN 1.303 nan 8.290 nan 0.000 0.407 617 G N 2.749 111.588 108.800 0.065 0.000 2.591 617 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.298 617 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.298 617 G C 0.221 175.132 174.900 0.018 0.000 1.195 617 G CA 0.466 45.587 45.100 0.035 0.000 0.989 617 G HN 0.685 nan 8.290 nan 0.000 0.551 618 D N 1.858 122.257 120.400 -0.001 0.000 2.339 618 D HA 0.122 4.761 4.640 -0.001 0.000 0.217 618 D C 1.119 177.378 176.300 -0.068 0.000 1.050 618 D CA 0.476 54.460 54.000 -0.027 0.000 0.856 618 D CB 0.210 40.994 40.800 -0.027 0.000 0.922 618 D HN 0.569 nan 8.370 nan 0.000 0.518 619 Q N 0.885 120.645 119.800 -0.067 0.000 2.286 619 Q HA 0.244 4.584 4.340 -0.001 0.000 0.257 619 Q C 0.258 176.050 176.000 -0.347 0.000 0.941 619 Q CA 0.070 55.751 55.803 -0.202 0.000 0.912 619 Q CB 1.018 29.677 28.738 -0.132 0.000 1.192 619 Q HN 0.010 nan 8.270 nan 0.000 0.410 620 T N -0.516 113.707 114.554 -0.552 0.000 2.823 620 T HA 0.560 4.909 4.350 -0.001 0.000 0.279 620 T C -0.901 173.271 174.700 -0.880 0.000 0.998 620 T CA -0.637 61.153 62.100 -0.517 0.000 0.994 620 T CB 0.578 69.274 68.868 -0.285 0.000 0.960 620 T HN 0.373 nan 8.240 nan 0.000 0.448 621 Y N 1.833 121.868 120.300 -0.442 0.000 2.376 621 Y HA 0.563 5.112 4.550 -0.001 0.000 0.340 621 Y C 0.302 175.983 175.900 -0.365 0.000 0.965 621 Y CA -1.090 56.691 58.100 -0.532 0.000 1.078 621 Y CB 1.966 39.750 38.460 -1.127 0.000 1.193 621 Y HN 0.671 nan 8.280 nan 0.000 0.452 622 N N 3.386 122.063 118.700 -0.038 0.000 2.804 622 N HA 0.155 4.895 4.740 -0.001 0.000 0.251 622 N C -1.444 174.111 175.510 0.076 0.000 1.250 622 N CA -0.387 52.667 53.050 0.006 0.000 0.820 622 N CB 0.465 38.941 38.487 -0.019 0.000 1.156 622 N HN 0.577 nan 8.380 nan 0.000 0.512 623 E N 2.227 122.503 120.200 0.127 0.000 2.191 623 E HA 0.472 4.822 4.350 -0.001 0.000 0.274 623 E C -0.114 176.550 176.600 0.105 0.000 0.948 623 E CA -0.398 56.117 56.400 0.192 0.000 0.802 623 E CB 2.135 32.029 29.700 0.324 0.000 1.137 623 E HN 0.480 nan 8.360 nan 0.000 0.397 624 M N 0.364 119.956 119.600 -0.013 0.000 2.619 624 M HA 0.796 5.276 4.480 -0.001 0.000 0.297 624 M C 0.069 176.055 176.300 -0.524 0.000 1.229 624 M CA -0.863 54.258 55.300 -0.299 0.000 0.860 624 M CB 2.907 35.396 32.600 -0.184 0.000 1.741 624 M HN 0.618 nan 8.290 nan 0.000 0.462 625 G N -0.172 108.031 108.800 -0.994 0.000 2.441 625 G HA2 0.528 4.488 3.960 -0.001 0.000 0.294 625 G HA3 0.528 4.488 3.960 -0.001 0.000 0.294 625 G C -2.530 172.128 174.900 -0.403 0.000 1.393 625 G CA -0.719 44.010 45.100 -0.618 0.000 0.796 625 G HN 0.648 nan 8.290 nan 0.000 0.494 626 D N -0.714 119.655 120.400 -0.052 0.000 2.433 626 D HA 0.598 5.237 4.640 -0.001 0.000 0.236 626 D C -0.868 175.534 176.300 0.171 0.000 1.026 626 D CA -0.404 53.645 54.000 0.081 0.000 0.884 626 D CB 2.791 43.629 40.800 0.064 0.000 1.384 626 D HN 0.262 nan 8.370 nan 0.000 0.477 627 V N 1.064 121.117 119.914 0.231 0.000 2.525 627 V HA 0.222 4.341 4.120 -0.001 0.000 0.299 627 V C -0.751 175.529 176.094 0.309 0.000 1.034 627 V CA -0.745 61.661 62.300 0.177 0.000 0.863 627 V CB 1.798 33.706 31.823 0.142 0.000 0.999 627 V HN 0.659 nan 8.190 nan 0.000 0.423 628 D N 1.732 122.240 120.400 0.180 0.000 2.692 628 D HA 0.142 4.781 4.640 -0.001 0.000 0.290 628 D C 0.139 176.545 176.300 0.177 0.000 1.455 628 D CA -0.255 53.910 54.000 0.275 0.000 0.796 628 D CB 0.411 41.321 40.800 0.183 0.000 1.131 628 D HN 0.488 nan 8.370 nan 0.000 0.467 629 Q N 0.531 120.319 119.800 -0.020 0.000 2.647 629 Q HA 0.303 4.642 4.340 -0.001 0.000 0.400 629 Q C -0.921 174.997 176.000 -0.137 0.000 0.959 629 Q CA -0.546 55.235 55.803 -0.037 0.000 1.079 629 Q CB 0.372 29.081 28.738 -0.049 0.000 1.351 629 Q HN 0.215 nan 8.270 nan 0.000 0.411 630 F N 1.688 121.699 119.950 0.101 0.000 2.378 630 F HA 0.410 4.936 4.527 -0.001 0.000 0.325 630 F C -1.571 174.165 175.800 -0.106 0.000 1.097 630 F CA -2.454 55.515 58.000 -0.052 0.000 1.079 630 F CB 0.207 39.303 39.000 0.159 0.000 1.240 630 F HN 0.123 nan 8.300 nan 0.000 0.519 631 P HA 0.139 nan 4.420 nan 0.000 0.274 631 P C -2.695 174.771 177.300 0.277 0.000 1.231 631 P CA -1.446 61.684 63.100 0.050 0.000 0.790 631 P CB -0.080 31.591 31.700 -0.047 0.000 0.951 632 P HA 0.027 nan 4.420 nan 0.000 0.265 632 P C -1.758 175.422 177.300 -0.200 0.000 1.193 632 P CA -1.086 62.008 63.100 -0.010 0.000 0.765 632 P CB -0.336 31.350 31.700 -0.024 0.000 0.823 633 P HA -0.137 nan 4.420 nan 0.000 0.228 633 P C 0.866 177.747 177.300 -0.699 0.000 1.151 633 P CA 1.282 63.495 63.100 -1.479 0.000 0.770 633 P CB 0.180 31.118 31.700 -1.269 0.000 0.786 634 E N -0.194 119.809 120.200 -0.329 0.000 2.208 634 E HA -0.086 4.263 4.350 -0.001 0.000 0.193 634 E C 1.822 178.390 176.600 -0.054 0.000 0.988 634 E CA 1.598 57.904 56.400 -0.157 0.000 0.828 634 E CB -1.135 28.505 29.700 -0.100 0.000 0.763 634 E HN 0.370 nan 8.360 nan 0.000 0.478 635 T N -2.755 111.801 114.554 0.003 0.000 3.163 635 T HA 0.012 4.362 4.350 -0.001 0.000 0.252 635 T C 0.626 175.482 174.700 0.261 0.000 1.056 635 T CA -0.438 61.728 62.100 0.111 0.000 0.947 635 T CB -0.295 68.633 68.868 0.101 0.000 1.016 635 T HN 0.075 nan 8.240 nan 0.000 0.554 636 W N 1.863 123.159 121.300 -0.007 0.000 2.525 636 W HA 0.397 5.057 4.660 -0.001 0.000 0.259 636 W C 2.089 178.613 176.519 0.009 0.000 1.253 636 W CA 0.120 57.465 57.345 0.001 0.000 1.262 636 W CB -0.706 28.753 29.460 -0.001 0.000 1.122 636 W HN 0.498 nan 8.180 nan 0.000 0.607 637 G N -0.630 108.297 108.800 0.212 0.000 3.284 637 G HA2 0.192 4.151 3.960 -0.001 0.000 0.236 637 G HA3 0.192 4.151 3.960 -0.001 0.000 0.236 637 G C -0.128 174.825 174.900 0.088 0.000 1.158 637 G CA 0.319 45.494 45.100 0.126 0.000 0.774 637 G HN 0.069 nan 8.290 nan 0.000 0.545 638 S N -0.301 115.456 115.700 0.094 0.000 2.777 638 S HA 0.470 4.939 4.470 -0.001 0.000 0.140 638 S C -0.395 174.246 174.600 0.068 0.000 1.233 638 S CA -0.714 57.526 58.200 0.067 0.000 1.157 638 S CB -0.300 62.934 63.200 0.056 0.000 1.600 638 S HN 0.068 nan 8.310 nan 0.000 0.432 639 L N 0.000 121.261 121.223 0.064 0.000 2.949 639 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 639 L CA 0.000 54.877 54.840 0.063 0.000 0.813 639 L CB 0.000 42.097 42.059 0.064 0.000 0.961 639 L HN 0.000 nan 8.230 nan 0.000 0.502