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 2ffa_1_A DATA FIRST_RESID 465 DATA SEQUENCE HHDITFRNIR FRYKPDSPVI LDNINLSIKQ GEVIGIVGRS GSGKSTLTKL DATA SEQUENCE IQRFYIPENG QVLIDGHDLA LADPNWLRRQ VGVVLQDNVL LNRSIIDNIS DATA SEQUENCE LANPGMSVEK VIYAAKLAGA HDFISELREG YNTIVGEQGA GLSGGQRQRI DATA SEQUENCE AIARALVNNP KILIFDEATS ALDYESEHVI MRNMHKICKG RTVIIIAARL DATA SEQUENCE STVKNADRII VMEKGKIVEQ GKHKELLSEP ESLYSYLYQL QSD 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 465 H HA 0.000 nan 4.556 nan 0.000 0.296 465 H C 0.000 175.302 175.328 -0.043 0.000 0.993 465 H CA 0.000 55.982 56.048 -0.109 0.000 1.023 465 H CB 0.000 29.742 29.762 -0.034 0.000 1.292 466 H N 3.638 122.396 119.070 -0.519 0.000 2.517 466 H HA 0.100 4.656 4.556 -0.000 0.000 0.317 466 H C 0.064 175.139 175.328 -0.422 0.000 1.080 466 H CA -0.624 55.225 56.048 -0.332 0.000 1.301 466 H CB 1.470 31.110 29.762 -0.203 0.000 1.425 466 H HN 0.515 nan 8.280 nan 0.000 0.471 467 D N 2.374 122.809 120.400 0.059 0.000 2.301 467 D HA 0.130 4.770 4.640 -0.000 0.000 0.206 467 D C -0.030 176.335 176.300 0.107 0.000 0.979 467 D CA 0.894 54.980 54.000 0.143 0.000 0.874 467 D CB 0.720 41.626 40.800 0.176 0.000 0.968 467 D HN 0.412 nan 8.370 nan 0.000 0.510 468 I N -0.138 120.480 120.570 0.080 0.000 2.569 468 I HA 0.235 4.405 4.170 -0.000 0.000 0.290 468 I C -0.856 175.314 176.117 0.087 0.000 1.088 468 I CA -0.325 61.035 61.300 0.099 0.000 1.047 468 I CB 2.694 40.771 38.000 0.128 0.000 1.237 468 I HN -0.389 nan 8.210 nan 0.000 0.421 469 T N 5.317 119.937 114.554 0.110 0.000 2.921 469 T HA 0.570 4.920 4.350 -0.000 0.000 0.297 469 T C -0.994 173.807 174.700 0.168 0.000 1.013 469 T CA -0.453 61.712 62.100 0.110 0.000 0.990 469 T CB 1.116 70.006 68.868 0.038 0.000 1.023 469 T HN 0.067 nan 8.240 nan 0.000 0.447 470 F N 2.369 122.294 119.950 -0.042 0.000 2.458 470 F HA 0.578 5.105 4.527 -0.000 0.000 0.336 470 F C 0.802 176.590 175.800 -0.022 0.000 1.114 470 F CA -1.063 56.921 58.000 -0.026 0.000 0.987 470 F CB 1.544 40.527 39.000 -0.028 0.000 1.130 470 F HN 0.174 nan 8.300 nan 0.000 0.458 471 R N 2.472 123.034 120.500 0.104 0.000 2.435 471 R HA 0.274 4.614 4.340 -0.000 0.000 0.308 471 R C -0.466 175.873 176.300 0.065 0.000 0.975 471 R CA -0.740 55.401 56.100 0.069 0.000 0.867 471 R CB 1.026 31.344 30.300 0.030 0.000 1.171 471 R HN 0.807 nan 8.270 nan 0.000 0.470 472 N N 1.068 119.813 118.700 0.074 0.000 2.725 472 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 472 N C -0.316 175.240 175.510 0.077 0.000 1.103 472 N CA 0.412 53.499 53.050 0.063 0.000 0.707 472 N CB -0.624 37.888 38.487 0.041 0.000 1.043 472 N HN 0.499 nan 8.380 nan 0.000 0.553 473 I N 0.901 121.544 120.570 0.121 0.000 2.598 473 I HA 0.063 4.233 4.170 -0.000 0.000 0.284 473 I C 0.992 177.188 176.117 0.131 0.000 1.140 473 I CA 0.553 61.932 61.300 0.133 0.000 1.420 473 I CB 0.673 38.814 38.000 0.234 0.000 1.387 473 I HN 0.224 nan 8.210 nan 0.000 0.553 474 R N 6.526 127.097 120.500 0.118 0.000 2.534 474 R HA 0.542 4.882 4.340 -0.000 0.000 0.301 474 R C -1.817 174.586 176.300 0.172 0.000 0.961 474 R CA -0.516 55.652 56.100 0.113 0.000 0.871 474 R CB 1.666 32.003 30.300 0.061 0.000 1.170 474 R HN 0.412 nan 8.270 nan 0.000 0.446 475 F N 4.397 124.332 119.950 -0.026 0.000 2.596 475 F HA 0.503 5.030 4.527 -0.000 0.000 0.311 475 F C -1.429 174.305 175.800 -0.111 0.000 1.116 475 F CA -0.688 57.263 58.000 -0.082 0.000 0.957 475 F CB 1.401 40.328 39.000 -0.121 0.000 1.250 475 F HN 0.613 nan 8.300 nan 0.000 0.444 476 R N 4.084 123.888 120.500 -1.161 0.000 2.771 476 R HA 0.391 4.731 4.340 -0.000 0.000 0.274 476 R C -0.972 174.471 176.300 -1.428 0.000 0.987 476 R CA -0.638 54.870 56.100 -0.987 0.000 0.908 476 R CB 1.147 31.211 30.300 -0.393 0.000 1.213 476 R HN 0.737 nan 8.270 nan 0.000 0.468 477 Y N 0.935 120.775 120.300 -0.766 0.000 2.314 477 Y HA 0.140 4.690 4.550 -0.000 0.000 0.293 477 Y C 0.280 176.066 175.900 -0.190 0.000 1.129 477 Y CA 1.135 58.964 58.100 -0.452 0.000 1.201 477 Y CB 0.469 38.806 38.460 -0.205 0.000 0.999 477 Y HN 0.321 nan 8.280 nan 0.000 0.541 478 K N -1.600 118.780 120.400 -0.035 0.000 2.508 478 K HA 0.228 4.548 4.320 -0.000 0.000 0.260 478 K C -2.205 174.371 176.600 -0.040 0.000 0.949 478 K CA -1.993 54.296 56.287 0.005 0.000 0.834 478 K CB 2.030 34.557 32.500 0.046 0.000 1.365 478 K HN -0.408 nan 8.250 nan 0.000 0.437 479 P HA -0.290 nan 4.420 nan 0.000 0.225 479 P C 0.364 177.647 177.300 -0.028 0.000 1.154 479 P CA 1.836 64.924 63.100 -0.021 0.000 0.933 479 P CB 0.239 31.939 31.700 0.000 0.000 0.790 480 D N -2.390 117.999 120.400 -0.019 0.000 2.389 480 D HA 0.055 4.695 4.640 -0.000 0.000 0.206 480 D C 0.343 176.629 176.300 -0.024 0.000 1.055 480 D CA -0.005 53.984 54.000 -0.018 0.000 0.856 480 D CB 0.046 40.842 40.800 -0.008 0.000 0.957 480 D HN -0.050 nan 8.370 nan 0.000 0.509 481 S N 1.316 117.000 115.700 -0.028 0.000 2.563 481 S HA 0.095 4.565 4.470 -0.000 0.000 0.269 481 S C -2.320 172.259 174.600 -0.035 0.000 1.364 481 S CA -0.720 57.466 58.200 -0.023 0.000 1.010 481 S CB 0.556 63.748 63.200 -0.013 0.000 0.877 481 S HN 0.174 nan 8.310 nan 0.000 0.549 482 P HA 0.116 nan 4.420 nan 0.000 0.269 482 P C -0.921 176.359 177.300 -0.033 0.000 1.209 482 P CA -0.346 62.745 63.100 -0.014 0.000 0.776 482 P CB 0.271 31.974 31.700 0.007 0.000 0.876 483 V N 4.662 124.556 119.914 -0.033 0.000 2.540 483 V HA -0.063 4.057 4.120 -0.000 0.000 0.297 483 V C 1.488 177.587 176.094 0.008 0.000 1.024 483 V CA 0.792 63.070 62.300 -0.037 0.000 1.105 483 V CB -0.050 31.764 31.823 -0.015 0.000 0.938 483 V HN 0.483 nan 8.190 nan 0.000 0.482 484 I N 4.637 125.222 120.570 0.026 0.000 3.616 484 I HA 0.251 4.421 4.170 -0.000 0.000 0.296 484 I C 0.135 176.326 176.117 0.123 0.000 1.226 484 I CA 0.671 62.036 61.300 0.108 0.000 1.394 484 I CB 0.212 38.338 38.000 0.210 0.000 1.171 484 I HN 0.337 nan 8.210 nan 0.000 0.442 485 L N 0.775 122.079 121.223 0.134 0.000 2.381 485 L HA 0.424 4.764 4.340 -0.000 0.000 0.274 485 L C -0.997 175.934 176.870 0.101 0.000 0.988 485 L CA -0.564 54.353 54.840 0.129 0.000 0.824 485 L CB 1.498 43.666 42.059 0.181 0.000 1.263 485 L HN -0.003 nan 8.230 nan 0.000 0.410 486 D N 2.356 122.799 120.400 0.072 0.000 2.593 486 D HA 0.326 4.966 4.640 -0.000 0.000 0.251 486 D C 0.238 176.569 176.300 0.053 0.000 1.140 486 D CA -0.137 53.897 54.000 0.057 0.000 0.855 486 D CB 0.810 41.633 40.800 0.038 0.000 1.267 486 D HN 0.441 nan 8.370 nan 0.000 0.532 487 N N 3.595 122.330 118.700 0.059 0.000 2.714 487 N HA -0.153 4.587 4.740 -0.000 0.000 0.252 487 N C -0.865 174.680 175.510 0.058 0.000 1.014 487 N CA 0.322 53.405 53.050 0.055 0.000 0.735 487 N CB -0.679 37.830 38.487 0.036 0.000 0.924 487 N HN 0.461 nan 8.380 nan 0.000 0.540 488 I N 0.769 121.392 120.570 0.088 0.000 2.452 488 I HA 0.084 4.254 4.170 -0.000 0.000 0.287 488 I C 0.448 176.628 176.117 0.105 0.000 1.079 488 I CA 0.284 61.628 61.300 0.074 0.000 1.387 488 I CB 0.316 38.370 38.000 0.090 0.000 1.404 488 I HN 0.189 nan 8.210 nan 0.000 0.522 489 N N 7.150 125.877 118.700 0.045 0.000 2.442 489 N HA 0.570 5.310 4.740 -0.000 0.000 0.274 489 N C -1.154 174.355 175.510 -0.002 0.000 1.002 489 N CA -0.455 52.624 53.050 0.049 0.000 0.910 489 N CB 2.812 41.315 38.487 0.027 0.000 1.244 489 N HN 0.386 nan 8.380 nan 0.000 0.492 490 L N 1.073 122.307 121.223 0.018 0.000 2.505 490 L HA 0.533 4.873 4.340 -0.000 0.000 0.259 490 L C -1.316 175.525 176.870 -0.048 0.000 0.952 490 L CA -0.257 54.547 54.840 -0.061 0.000 0.840 490 L CB 2.119 44.073 42.059 -0.175 0.000 1.358 490 L HN 0.356 nan 8.230 nan 0.000 0.409 491 S N 5.490 121.098 115.700 -0.153 0.000 2.733 491 S HA 0.700 5.170 4.470 -0.000 0.000 0.294 491 S C -0.742 173.638 174.600 -0.367 0.000 1.149 491 S CA -0.359 57.648 58.200 -0.323 0.000 1.034 491 S CB 1.076 63.927 63.200 -0.581 0.000 1.015 491 S HN 0.503 nan 8.310 nan 0.000 0.486 492 I N 3.085 123.512 120.570 -0.238 0.000 2.362 492 I HA 0.310 4.480 4.170 -0.000 0.000 0.289 492 I C 0.153 176.264 176.117 -0.011 0.000 0.994 492 I CA -0.755 60.483 61.300 -0.103 0.000 1.158 492 I CB 1.361 39.347 38.000 -0.024 0.000 1.315 492 I HN 0.375 nan 8.210 nan 0.000 0.451 493 K N 4.770 125.222 120.400 0.086 0.000 2.355 493 K HA 0.070 4.390 4.320 -0.000 0.000 0.270 493 K C 0.268 176.961 176.600 0.155 0.000 1.003 493 K CA -0.532 55.892 56.287 0.227 0.000 0.957 493 K CB 0.491 33.104 32.500 0.189 0.000 0.939 493 K HN 0.465 nan 8.250 nan 0.000 0.482 494 Q N 1.296 121.209 119.800 0.189 0.000 2.263 494 Q HA -0.060 4.280 4.340 -0.000 0.000 0.289 494 Q C 0.698 176.770 176.000 0.119 0.000 1.061 494 Q CA 1.620 57.532 55.803 0.182 0.000 0.927 494 Q CB 0.484 29.375 28.738 0.254 0.000 1.154 494 Q HN 0.910 nan 8.270 nan 0.000 0.378 495 G N 3.792 112.649 108.800 0.096 0.000 2.195 495 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.246 495 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.246 495 G C 0.147 175.086 174.900 0.065 0.000 0.984 495 G CA 0.338 45.483 45.100 0.075 0.000 0.633 495 G HN 0.628 nan 8.290 nan 0.000 0.525 496 E N -0.002 120.238 120.200 0.066 0.000 2.398 496 E HA 0.419 4.769 4.350 -0.000 0.000 0.263 496 E C -0.083 176.544 176.600 0.046 0.000 1.046 496 E CA -0.149 56.280 56.400 0.049 0.000 0.908 496 E CB 1.068 30.794 29.700 0.043 0.000 0.963 496 E HN 0.121 nan 8.360 nan 0.000 0.431 497 V N 5.813 125.748 119.914 0.034 0.000 2.357 497 V HA 0.248 4.368 4.120 -0.000 0.000 0.284 497 V C -0.235 175.868 176.094 0.015 0.000 1.018 497 V CA -0.636 61.683 62.300 0.031 0.000 0.841 497 V CB 0.974 32.811 31.823 0.022 0.000 0.991 497 V HN 0.491 nan 8.190 nan 0.000 0.437 498 I N 4.143 124.724 120.570 0.018 0.000 2.404 498 I HA 0.571 4.741 4.170 -0.000 0.000 0.293 498 I C 0.759 176.880 176.117 0.007 0.000 0.992 498 I CA -0.098 61.204 61.300 0.003 0.000 1.149 498 I CB 1.626 39.623 38.000 -0.005 0.000 1.315 498 I HN 0.650 nan 8.210 nan 0.000 0.446 499 G N 6.581 115.383 108.800 0.003 0.000 2.371 499 G HA2 0.743 4.703 3.960 -0.000 0.000 0.326 499 G HA3 0.743 4.703 3.960 -0.000 0.000 0.326 499 G C -0.684 174.229 174.900 0.021 0.000 1.127 499 G CA -0.441 44.668 45.100 0.014 0.000 0.885 499 G HN 0.494 nan 8.290 nan 0.000 0.477 500 I N 1.790 122.377 120.570 0.029 0.000 2.447 500 I HA 0.416 4.586 4.170 -0.000 0.000 0.287 500 I C -0.031 176.116 176.117 0.051 0.000 1.023 500 I CA -1.002 60.315 61.300 0.027 0.000 1.083 500 I CB 1.939 39.942 38.000 0.005 0.000 1.245 500 I HN 0.415 nan 8.210 nan 0.000 0.434 501 V N 2.557 122.515 119.914 0.073 0.000 3.126 501 V HA 1.132 5.252 4.120 -0.000 0.000 0.314 501 V C -0.151 175.992 176.094 0.083 0.000 1.138 501 V CA -0.522 61.831 62.300 0.089 0.000 1.034 501 V CB 1.778 33.682 31.823 0.136 0.000 1.075 501 V HN 1.016 nan 8.190 nan 0.000 0.442 502 G N 0.902 109.748 108.800 0.076 0.000 2.337 502 G HA2 0.265 4.225 3.960 -0.000 0.000 0.310 502 G HA3 0.265 4.225 3.960 -0.000 0.000 0.310 502 G C -1.033 173.903 174.900 0.059 0.000 1.534 502 G CA -0.947 44.195 45.100 0.071 0.000 0.982 502 G HN 1.009 nan 8.290 nan 0.000 0.672 503 R N 0.151 120.687 120.500 0.062 0.000 2.861 503 R HA 0.403 4.743 4.340 -0.000 0.000 0.268 503 R C 0.784 177.112 176.300 0.047 0.000 1.027 503 R CA 0.164 56.296 56.100 0.054 0.000 1.163 503 R CB 0.185 30.521 30.300 0.059 0.000 1.060 503 R HN 0.483 nan 8.270 nan 0.000 0.483 504 S N 0.657 116.382 115.700 0.040 0.000 2.552 504 S HA 0.189 4.659 4.470 -0.000 0.000 0.289 504 S C 1.205 175.829 174.600 0.040 0.000 1.304 504 S CA 0.660 58.882 58.200 0.038 0.000 1.063 504 S CB 0.862 64.081 63.200 0.030 0.000 0.848 504 S HN 0.901 nan 8.310 nan 0.000 0.499 505 G N 1.882 110.709 108.800 0.045 0.000 2.148 505 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.254 505 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.254 505 G C 0.875 175.810 174.900 0.058 0.000 0.981 505 G CA 0.525 45.655 45.100 0.050 0.000 0.670 505 G HN 1.031 nan 8.290 nan 0.000 0.528 506 S N -0.843 114.891 115.700 0.056 0.000 2.489 506 S HA 0.396 4.866 4.470 -0.000 0.000 0.228 506 S C 2.078 176.715 174.600 0.062 0.000 0.995 506 S CA 1.365 59.598 58.200 0.054 0.000 0.934 506 S CB 0.249 63.479 63.200 0.049 0.000 0.771 506 S HN 2.345 nan 8.310 nan 0.000 0.522 507 G N 1.146 109.991 108.800 0.076 0.000 2.148 507 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.157 507 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.157 507 G C 0.633 175.573 174.900 0.068 0.000 1.012 507 G CA 0.125 45.280 45.100 0.092 0.000 0.677 507 G HN 0.480 nan 8.290 nan 0.000 0.506 508 K N 0.627 121.061 120.400 0.057 0.000 2.002 508 K HA -0.015 4.305 4.320 -0.000 0.000 0.209 508 K C 2.672 179.305 176.600 0.055 0.000 1.048 508 K CA 1.665 57.976 56.287 0.040 0.000 0.930 508 K CB -0.338 32.188 32.500 0.043 0.000 0.714 508 K HN 0.310 nan 8.250 nan 0.000 0.438 509 S N 0.475 116.225 115.700 0.083 0.000 2.382 509 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 509 S C 1.943 176.619 174.600 0.127 0.000 1.027 509 S CA 1.796 60.060 58.200 0.107 0.000 0.991 509 S CB -0.448 62.824 63.200 0.121 0.000 0.823 509 S HN 0.274 nan 8.310 nan 0.000 0.469 510 T N 2.618 117.257 114.554 0.142 0.000 2.720 510 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 510 T C 1.627 176.345 174.700 0.030 0.000 1.037 510 T CA 1.394 63.564 62.100 0.118 0.000 1.144 510 T CB -0.499 68.468 68.868 0.165 0.000 0.864 510 T HN 0.235 nan 8.240 nan 0.000 0.444 511 L N 1.540 122.788 121.223 0.041 0.000 2.042 511 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 511 L C 2.923 179.856 176.870 0.105 0.000 1.076 511 L CA 2.237 57.100 54.840 0.039 0.000 0.749 511 L CB -1.254 40.736 42.059 -0.115 0.000 0.893 511 L HN 0.489 nan 8.230 nan 0.000 0.432 512 T N -4.083 110.507 114.554 0.060 0.000 2.915 512 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 512 T C 1.897 176.592 174.700 -0.010 0.000 1.071 512 T CA 1.193 63.319 62.100 0.043 0.000 1.132 512 T CB -0.324 68.571 68.868 0.044 0.000 0.878 512 T HN 0.316 nan 8.240 nan 0.000 0.479 513 K N 0.846 121.275 120.400 0.048 0.000 2.097 513 K HA 0.146 4.466 4.320 -0.000 0.000 0.205 513 K C 2.305 178.847 176.600 -0.098 0.000 1.050 513 K CA 1.114 57.446 56.287 0.075 0.000 0.938 513 K CB -0.369 32.341 32.500 0.349 0.000 0.718 513 K HN 0.341 nan 8.250 nan 0.000 0.442 514 L N 0.831 122.002 121.223 -0.087 0.000 2.093 514 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 514 L C 2.304 179.074 176.870 -0.167 0.000 1.085 514 L CA 1.004 55.752 54.840 -0.154 0.000 0.755 514 L CB -0.457 41.511 42.059 -0.152 0.000 0.904 514 L HN 0.182 nan 8.230 nan 0.000 0.435 515 I N -0.280 120.244 120.570 -0.076 0.000 2.335 515 I HA -0.311 3.859 4.170 -0.000 0.000 0.251 515 I C 2.074 178.065 176.117 -0.210 0.000 1.129 515 I CA 1.391 62.635 61.300 -0.093 0.000 1.402 515 I CB -0.184 37.824 38.000 0.013 0.000 1.069 515 I HN 0.383 nan 8.210 nan 0.000 0.424 516 Q N 0.194 119.760 119.800 -0.389 0.000 2.360 516 Q HA 0.060 4.400 4.340 -0.000 0.000 0.202 516 Q C 0.475 176.195 176.000 -0.466 0.000 0.915 516 Q CA -0.148 55.293 55.803 -0.604 0.000 0.943 516 Q CB 0.306 28.245 28.738 -1.332 0.000 1.064 516 Q HN 0.217 nan 8.270 nan 0.000 0.511 517 R N -0.704 119.633 120.500 -0.270 0.000 3.627 517 R HA -0.210 4.130 4.340 -0.000 0.000 0.281 517 R C -0.087 176.231 176.300 0.031 0.000 1.140 517 R CA 0.253 56.294 56.100 -0.098 0.000 0.761 517 R CB -1.593 28.683 30.300 -0.039 0.000 1.181 517 R HN 0.201 nan 8.270 nan 0.000 0.472 518 F N -1.365 118.540 119.950 -0.074 0.000 2.333 518 F HA 0.034 4.561 4.527 -0.000 0.000 0.300 518 F C 0.738 176.254 175.800 -0.473 0.000 1.083 518 F CA 1.009 58.885 58.000 -0.207 0.000 1.395 518 F CB -0.169 38.764 39.000 -0.111 0.000 1.056 518 F HN 0.088 nan 8.300 nan 0.000 0.529 519 Y N -1.879 118.483 120.300 0.103 0.000 2.588 519 Y HA 0.565 5.115 4.550 -0.000 0.000 0.343 519 Y C -0.342 175.532 175.900 -0.042 0.000 1.065 519 Y CA -1.619 56.503 58.100 0.037 0.000 1.038 519 Y CB 1.685 40.070 38.460 -0.126 0.000 1.297 519 Y HN -0.414 nan 8.280 nan 0.000 0.467 520 I N 4.340 125.064 120.570 0.256 0.000 2.433 520 I HA 0.400 4.570 4.170 -0.000 0.000 0.292 520 I C -2.372 173.898 176.117 0.255 0.000 1.001 520 I CA -2.136 59.257 61.300 0.156 0.000 1.119 520 I CB 1.866 39.941 38.000 0.125 0.000 1.289 520 I HN 0.310 nan 8.210 nan 0.000 0.438 521 P HA 0.105 nan 4.420 nan 0.000 0.274 521 P C 0.031 177.426 177.300 0.159 0.000 1.231 521 P CA -0.268 62.974 63.100 0.237 0.000 0.790 521 P CB 0.868 32.623 31.700 0.092 0.000 0.951 522 E N 1.258 121.539 120.200 0.135 0.000 2.230 522 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 522 E C 0.335 176.965 176.600 0.049 0.000 0.987 522 E CA 0.299 56.738 56.400 0.065 0.000 0.841 522 E CB 0.224 29.938 29.700 0.023 0.000 0.783 522 E HN 0.379 nan 8.360 nan 0.000 0.481 523 N N -0.016 118.717 118.700 0.056 0.000 2.242 523 N HA 0.398 5.138 4.740 -0.000 0.000 0.292 523 N C -0.471 175.063 175.510 0.040 0.000 1.125 523 N CA 0.540 53.614 53.050 0.041 0.000 0.783 523 N CB 2.195 40.704 38.487 0.037 0.000 1.558 523 N HN 0.245 nan 8.380 nan 0.000 0.472 524 G N 1.337 110.152 108.800 0.024 0.000 2.710 524 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.668 524 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.668 524 G C -1.580 173.310 174.900 -0.015 0.000 1.320 524 G CA -0.730 44.379 45.100 0.014 0.000 0.860 524 G HN 0.632 nan 8.290 nan 0.000 0.538 525 Q N -1.481 118.295 119.800 -0.040 0.000 2.394 525 Q HA 0.669 5.009 4.340 -0.000 0.000 0.273 525 Q C -0.690 175.199 176.000 -0.185 0.000 1.089 525 Q CA -1.053 54.700 55.803 -0.083 0.000 0.812 525 Q CB 3.079 31.788 28.738 -0.048 0.000 1.353 525 Q HN 0.610 nan 8.270 nan 0.000 0.438 526 V N 2.734 122.496 119.914 -0.253 0.000 2.417 526 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 526 V C -0.956 175.031 176.094 -0.179 0.000 1.024 526 V CA -0.696 61.363 62.300 -0.402 0.000 0.861 526 V CB 1.224 32.695 31.823 -0.586 0.000 0.985 526 V HN 0.511 nan 8.190 nan 0.000 0.436 527 L N 6.189 127.345 121.223 -0.112 0.000 2.362 527 L HA 0.610 4.950 4.340 -0.000 0.000 0.275 527 L C -0.520 176.381 176.870 0.051 0.000 0.998 527 L CA -0.174 54.663 54.840 -0.004 0.000 0.820 527 L CB 1.795 43.853 42.059 -0.001 0.000 1.270 527 L HN 0.354 nan 8.230 nan 0.000 0.415 528 I N 2.537 123.200 120.570 0.154 0.000 2.436 528 I HA 0.268 4.438 4.170 -0.000 0.000 0.289 528 I C 0.331 176.680 176.117 0.386 0.000 1.010 528 I CA -0.304 61.133 61.300 0.229 0.000 1.098 528 I CB 1.539 39.660 38.000 0.201 0.000 1.266 528 I HN 0.679 nan 8.210 nan 0.000 0.434 529 D N 5.031 125.620 120.400 0.316 0.000 2.811 529 D HA -0.213 4.427 4.640 -0.000 0.000 0.231 529 D C 1.245 177.640 176.300 0.158 0.000 1.157 529 D CA 1.719 55.957 54.000 0.396 0.000 0.716 529 D CB -0.650 40.521 40.800 0.619 0.000 1.077 529 D HN 1.144 nan 8.370 nan 0.000 0.428 530 G N -1.137 107.668 108.800 0.008 0.000 2.253 530 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.251 530 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.251 530 G C 0.152 174.928 174.900 -0.206 0.000 0.998 530 G CA 0.339 45.354 45.100 -0.142 0.000 0.621 530 G HN 0.643 nan 8.290 nan 0.000 0.524 531 H N 1.518 120.627 119.070 0.065 0.000 2.604 531 H HA 0.364 4.920 4.556 -0.000 0.000 0.306 531 H C -0.197 175.141 175.328 0.016 0.000 1.075 531 H CA -0.427 55.614 56.048 -0.012 0.000 1.357 531 H CB 1.232 30.909 29.762 -0.142 0.000 1.426 531 H HN 0.267 nan 8.280 nan 0.000 0.470 532 D N 3.436 123.888 120.400 0.087 0.000 2.487 532 D HA -0.080 4.560 4.640 -0.000 0.000 0.243 532 D C 1.182 177.517 176.300 0.057 0.000 1.154 532 D CA 0.083 54.108 54.000 0.042 0.000 0.876 532 D CB 0.811 41.620 40.800 0.015 0.000 1.161 532 D HN 0.525 nan 8.370 nan 0.000 0.478 533 L N 3.539 124.785 121.223 0.039 0.000 2.376 533 L HA -0.113 4.227 4.340 -0.000 0.000 0.219 533 L C 2.384 179.271 176.870 0.029 0.000 1.133 533 L CA 0.698 55.571 54.840 0.055 0.000 0.816 533 L CB -0.311 41.754 42.059 0.010 0.000 0.933 533 L HN 0.472 nan 8.230 nan 0.000 0.449 534 A N 0.067 122.893 122.820 0.009 0.000 1.978 534 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 534 A C 2.161 179.750 177.584 0.008 0.000 1.170 534 A CA 1.472 53.514 52.037 0.008 0.000 0.636 534 A CB -0.261 18.741 19.000 0.003 0.000 0.810 534 A HN 0.440 nan 8.150 nan 0.000 0.448 535 L N -1.744 119.482 121.223 0.005 0.000 2.575 535 L HA 0.264 4.604 4.340 -0.000 0.000 0.228 535 L C 1.404 178.251 176.870 -0.037 0.000 1.075 535 L CA 0.072 54.904 54.840 -0.013 0.000 0.867 535 L CB -0.137 41.914 42.059 -0.014 0.000 1.097 535 L HN 0.351 nan 8.230 nan 0.000 0.485 536 A N 0.404 123.212 122.820 -0.021 0.000 2.483 536 A HA -0.011 4.309 4.320 -0.000 0.000 0.238 536 A C -0.172 177.415 177.584 0.005 0.000 1.070 536 A CA -0.141 51.858 52.037 -0.062 0.000 0.770 536 A CB 0.035 19.090 19.000 0.092 0.000 1.008 536 A HN 0.161 nan 8.150 nan 0.000 0.497 537 D N 1.926 122.311 120.400 -0.025 0.000 2.401 537 D HA 0.189 4.829 4.640 -0.000 0.000 0.254 537 D C -1.592 174.814 176.300 0.177 0.000 1.192 537 D CA -1.623 52.412 54.000 0.059 0.000 0.885 537 D CB 1.006 41.824 40.800 0.031 0.000 1.147 537 D HN 0.124 nan 8.370 nan 0.000 0.478 538 P HA -0.084 nan 4.420 nan 0.000 0.218 538 P C 0.946 178.304 177.300 0.096 0.000 1.149 538 P CA 0.726 63.888 63.100 0.102 0.000 0.817 538 P CB 0.289 32.028 31.700 0.065 0.000 0.785 539 N N -1.321 117.437 118.700 0.098 0.000 2.120 539 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 539 N C 1.693 177.264 175.510 0.102 0.000 1.024 539 N CA 1.102 54.200 53.050 0.080 0.000 0.852 539 N CB -0.958 37.572 38.487 0.071 0.000 1.003 539 N HN 0.296 nan 8.380 nan 0.000 0.424 540 W N 2.327 123.607 121.300 -0.033 0.000 2.355 540 W HA -0.124 4.536 4.660 -0.000 0.000 0.309 540 W C 2.162 178.664 176.519 -0.028 0.000 1.206 540 W CA 0.744 58.066 57.345 -0.039 0.000 1.284 540 W CB -0.574 28.844 29.460 -0.070 0.000 1.145 540 W HN 0.004 nan 8.180 nan 0.000 0.502 541 L N 2.049 123.277 121.223 0.008 0.000 2.042 541 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 541 L C 2.724 179.420 176.870 -0.291 0.000 1.076 541 L CA 2.620 57.282 54.840 -0.297 0.000 0.749 541 L CB -1.160 40.899 42.059 -0.001 0.000 0.893 541 L HN 0.222 nan 8.230 nan 0.000 0.432 542 R N -0.616 119.800 120.500 -0.140 0.000 2.115 542 R HA -0.117 4.223 4.340 -0.000 0.000 0.230 542 R C 2.248 178.462 176.300 -0.144 0.000 1.111 542 R CA 1.263 57.303 56.100 -0.099 0.000 0.976 542 R CB -0.171 30.117 30.300 -0.020 0.000 0.870 542 R HN 0.387 nan 8.270 nan 0.000 0.445 543 R N -0.330 120.055 120.500 -0.192 0.000 2.193 543 R HA -0.029 4.311 4.340 -0.000 0.000 0.213 543 R C 1.950 178.087 176.300 -0.271 0.000 1.055 543 R CA 0.777 56.762 56.100 -0.192 0.000 0.995 543 R CB 0.058 30.265 30.300 -0.156 0.000 0.893 543 R HN 0.174 nan 8.270 nan 0.000 0.459 544 Q N -0.135 119.396 119.800 -0.447 0.000 2.311 544 Q HA 0.060 4.400 4.340 -0.000 0.000 0.203 544 Q C -0.066 175.778 176.000 -0.260 0.000 0.954 544 Q CA 0.695 56.230 55.803 -0.446 0.000 0.885 544 Q CB 0.703 28.964 28.738 -0.794 0.000 0.963 544 Q HN 0.003 nan 8.270 nan 0.000 0.471 545 V N 0.238 120.017 119.914 -0.224 0.000 2.409 545 V HA 0.709 4.829 4.120 -0.000 0.000 0.291 545 V C 0.112 176.137 176.094 -0.115 0.000 1.020 545 V CA -0.779 61.428 62.300 -0.154 0.000 0.848 545 V CB 1.442 33.166 31.823 -0.165 0.000 0.990 545 V HN 0.119 nan 8.190 nan 0.000 0.430 546 G N 3.341 112.081 108.800 -0.100 0.000 2.416 546 G HA2 0.615 4.575 3.960 -0.000 0.000 0.324 546 G HA3 0.615 4.575 3.960 -0.000 0.000 0.324 546 G C -1.065 173.765 174.900 -0.116 0.000 1.194 546 G CA -0.453 44.590 45.100 -0.095 0.000 0.922 546 G HN 0.540 nan 8.290 nan 0.000 0.467 547 V N 2.814 122.671 119.914 -0.096 0.000 2.384 547 V HA 0.231 4.351 4.120 -0.000 0.000 0.287 547 V C 0.169 176.179 176.094 -0.140 0.000 1.020 547 V CA -0.753 61.486 62.300 -0.102 0.000 0.850 547 V CB 1.740 33.555 31.823 -0.013 0.000 0.987 547 V HN 0.540 nan 8.190 nan 0.000 0.436 548 V N 7.036 126.794 119.914 -0.261 0.000 2.352 548 V HA 0.205 4.325 4.120 -0.000 0.000 0.253 548 V C 0.356 176.405 176.094 -0.075 0.000 1.083 548 V CA 0.011 62.166 62.300 -0.241 0.000 0.993 548 V CB -0.033 31.488 31.823 -0.504 0.000 1.111 548 V HN 0.594 nan 8.190 nan 0.000 0.490 549 L N 4.266 125.474 121.223 -0.025 0.000 2.453 549 L HA 0.359 4.699 4.340 -0.000 0.000 0.261 549 L C 0.492 177.382 176.870 0.034 0.000 1.179 549 L CA -0.314 54.537 54.840 0.019 0.000 0.813 549 L CB 0.468 42.541 42.059 0.023 0.000 1.110 549 L HN 0.481 nan 8.230 nan 0.000 0.466 550 Q N 1.576 121.403 119.800 0.046 0.000 2.271 550 Q HA 0.140 4.480 4.340 -0.000 0.000 0.258 550 Q C -0.748 175.274 176.000 0.037 0.000 0.936 550 Q CA -0.356 55.476 55.803 0.047 0.000 0.909 550 Q CB 1.516 30.286 28.738 0.053 0.000 1.253 550 Q HN 0.543 nan 8.270 nan 0.000 0.440 551 D N 2.288 122.708 120.400 0.034 0.000 2.737 551 D HA -0.193 4.447 4.640 -0.000 0.000 0.238 551 D C -0.131 176.184 176.300 0.024 0.000 1.157 551 D CA 0.524 54.541 54.000 0.027 0.000 0.694 551 D CB -0.474 40.340 40.800 0.023 0.000 1.021 551 D HN 0.530 nan 8.370 nan 0.000 0.420 552 N N 0.090 118.805 118.700 0.026 0.000 2.307 552 N HA 0.052 4.792 4.740 -0.000 0.000 0.248 552 N C -0.629 174.895 175.510 0.023 0.000 1.322 552 N CA -0.015 53.049 53.050 0.022 0.000 0.861 552 N CB 1.026 39.526 38.487 0.021 0.000 1.303 552 N HN -0.034 nan 8.380 nan 0.000 0.498 553 V N 2.346 122.277 119.914 0.028 0.000 2.461 553 V HA 0.312 4.432 4.120 -0.000 0.000 0.275 553 V C 0.587 176.697 176.094 0.027 0.000 1.047 553 V CA -0.453 61.866 62.300 0.032 0.000 0.955 553 V CB 1.444 33.293 31.823 0.043 0.000 0.988 553 V HN 0.084 nan 8.190 nan 0.000 0.471 554 L N 5.780 127.019 121.223 0.026 0.000 2.369 554 L HA 0.142 4.482 4.340 -0.000 0.000 0.279 554 L C 1.026 177.910 176.870 0.023 0.000 1.108 554 L CA -0.495 54.358 54.840 0.021 0.000 0.852 554 L CB 0.643 42.713 42.059 0.019 0.000 1.169 554 L HN 0.531 nan 8.230 nan 0.000 0.452 555 L N 2.982 124.216 121.223 0.020 0.000 2.141 555 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 555 L C 1.906 178.787 176.870 0.019 0.000 1.094 555 L CA 1.376 56.227 54.840 0.019 0.000 0.763 555 L CB -0.833 41.235 42.059 0.015 0.000 0.908 555 L HN 0.632 nan 8.230 nan 0.000 0.437 556 N N -0.009 118.701 118.700 0.016 0.000 2.434 556 N HA 0.025 4.765 4.740 -0.000 0.000 0.196 556 N C 0.122 175.643 175.510 0.018 0.000 1.183 556 N CA 0.240 53.300 53.050 0.015 0.000 0.849 556 N CB 0.448 38.942 38.487 0.012 0.000 0.992 556 N HN 0.351 nan 8.380 nan 0.000 0.460 557 R N -0.347 120.166 120.500 0.022 0.000 2.867 557 R HA 0.280 4.620 4.340 -0.000 0.000 0.268 557 R C -0.028 176.292 176.300 0.033 0.000 1.014 557 R CA -0.639 55.477 56.100 0.026 0.000 0.946 557 R CB 1.552 31.866 30.300 0.025 0.000 1.208 557 R HN 0.011 nan 8.270 nan 0.000 0.477 558 S N 0.173 115.896 115.700 0.039 0.000 2.600 558 S HA 0.148 4.618 4.470 -0.000 0.000 0.265 558 S C 1.546 176.184 174.600 0.062 0.000 1.325 558 S CA -0.563 57.667 58.200 0.049 0.000 1.002 558 S CB 0.457 63.691 63.200 0.056 0.000 0.921 558 S HN 0.589 nan 8.310 nan 0.000 0.554 559 I N 0.934 121.546 120.570 0.069 0.000 2.118 559 I HA -0.194 3.976 4.170 -0.000 0.000 0.241 559 I C 2.420 178.621 176.117 0.140 0.000 1.070 559 I CA 1.747 63.096 61.300 0.082 0.000 1.327 559 I CB -0.416 37.591 38.000 0.012 0.000 1.034 559 I HN 0.739 nan 8.210 nan 0.000 0.405 560 I N 0.803 121.491 120.570 0.197 0.000 2.226 560 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 560 I C 1.944 178.109 176.117 0.080 0.000 1.100 560 I CA 1.857 63.257 61.300 0.167 0.000 1.374 560 I CB -0.219 37.858 38.000 0.128 0.000 1.057 560 I HN 0.197 nan 8.210 nan 0.000 0.413 561 D N 0.823 121.262 120.400 0.066 0.000 2.117 561 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 561 D C 1.962 178.286 176.300 0.040 0.000 0.987 561 D CA 1.023 55.048 54.000 0.042 0.000 0.829 561 D CB -0.472 40.350 40.800 0.035 0.000 0.961 561 D HN 0.392 nan 8.370 nan 0.000 0.460 562 N N 0.367 119.097 118.700 0.050 0.000 2.104 562 N HA -0.099 4.641 4.740 -0.000 0.000 0.190 562 N C 2.013 177.551 175.510 0.047 0.000 1.024 562 N CA 0.635 53.714 53.050 0.047 0.000 0.853 562 N CB -0.079 38.440 38.487 0.053 0.000 1.008 562 N HN 0.282 nan 8.380 nan 0.000 0.424 563 I N 0.574 121.181 120.570 0.061 0.000 2.353 563 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 563 I C 1.691 177.827 176.117 0.031 0.000 1.119 563 I CA 0.857 62.190 61.300 0.055 0.000 1.417 563 I CB -0.146 37.906 38.000 0.086 0.000 1.078 563 I HN 0.089 nan 8.210 nan 0.000 0.421 564 S N 0.441 116.156 115.700 0.025 0.000 2.614 564 S HA 0.126 4.596 4.470 -0.000 0.000 0.230 564 S C 1.090 175.695 174.600 0.008 0.000 0.952 564 S CA -0.356 57.850 58.200 0.009 0.000 0.949 564 S CB -0.406 62.794 63.200 0.001 0.000 0.786 564 S HN 0.270 nan 8.310 nan 0.000 0.478 565 L N 1.508 122.739 121.223 0.012 0.000 3.062 565 L HA 0.356 4.696 4.340 -0.000 0.000 0.264 565 L C 1.207 178.080 176.870 0.005 0.000 1.242 565 L CA 0.519 55.365 54.840 0.010 0.000 1.072 565 L CB -0.766 41.301 42.059 0.013 0.000 1.420 565 L HN 0.550 nan 8.230 nan 0.000 0.412 566 A N -0.328 122.493 122.820 0.001 0.000 1.852 566 A HA 0.178 4.498 4.320 -0.000 0.000 0.205 566 A C 0.848 178.430 177.584 -0.004 0.000 1.757 566 A CA -0.113 51.923 52.037 -0.002 0.000 1.088 566 A CB 0.076 19.073 19.000 -0.006 0.000 1.079 566 A HN 0.406 nan 8.150 nan 0.000 0.524 567 N N 0.699 119.395 118.700 -0.007 0.000 2.898 567 N HA 0.367 5.107 4.740 -0.000 0.000 0.245 567 N C -2.322 173.183 175.510 -0.009 0.000 1.185 567 N CA -1.750 51.295 53.050 -0.009 0.000 0.879 567 N CB 1.237 39.716 38.487 -0.013 0.000 1.157 567 N HN -0.056 nan 8.380 nan 0.000 0.503 568 P HA -0.134 nan 4.420 nan 0.000 0.219 568 P C 1.146 178.440 177.300 -0.009 0.000 1.144 568 P CA 0.986 64.083 63.100 -0.005 0.000 0.806 568 P CB 0.145 31.844 31.700 -0.002 0.000 0.771 569 G N -1.844 106.949 108.800 -0.011 0.000 2.848 569 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.208 569 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.208 569 G C 0.524 175.410 174.900 -0.022 0.000 1.152 569 G CA -0.194 44.897 45.100 -0.015 0.000 0.789 569 G HN 0.186 nan 8.290 nan 0.000 0.531 570 M N 2.054 121.641 119.600 -0.023 0.000 2.366 570 M HA 0.048 4.528 4.480 -0.000 0.000 0.414 570 M C 1.047 177.323 176.300 -0.041 0.000 1.578 570 M CA -0.121 55.161 55.300 -0.030 0.000 0.892 570 M CB 0.044 32.629 32.600 -0.025 0.000 2.082 570 M HN 0.071 nan 8.290 nan 0.000 0.498 571 S N 3.210 118.882 115.700 -0.047 0.000 2.558 571 S HA 0.014 4.484 4.470 -0.000 0.000 0.288 571 S C 1.300 175.853 174.600 -0.078 0.000 1.318 571 S CA 0.022 58.188 58.200 -0.057 0.000 1.056 571 S CB 0.530 63.695 63.200 -0.058 0.000 0.853 571 S HN 0.745 nan 8.310 nan 0.000 0.505 572 V N 4.456 124.314 119.914 -0.093 0.000 2.380 572 V HA -0.157 3.963 4.120 -0.000 0.000 0.251 572 V C 2.029 178.030 176.094 -0.156 0.000 1.063 572 V CA 2.680 64.891 62.300 -0.149 0.000 1.055 572 V CB -0.796 30.941 31.823 -0.144 0.000 0.657 572 V HN 0.958 nan 8.190 nan 0.000 0.455 573 E N 0.048 120.186 120.200 -0.103 0.000 2.077 573 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 573 E C 2.307 178.874 176.600 -0.054 0.000 0.989 573 E CA 1.553 57.905 56.400 -0.080 0.000 0.800 573 E CB -0.263 29.398 29.700 -0.065 0.000 0.746 573 E HN 0.578 nan 8.360 nan 0.000 0.452 574 K N -0.025 120.339 120.400 -0.059 0.000 2.057 574 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 574 K C 2.085 178.686 176.600 0.003 0.000 1.050 574 K CA 1.052 57.319 56.287 -0.032 0.000 0.935 574 K CB -0.119 32.352 32.500 -0.050 0.000 0.715 574 K HN -0.003 nan 8.250 nan 0.000 0.439 575 V N 1.852 121.732 119.914 -0.056 0.000 2.255 575 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 575 V C 2.182 178.232 176.094 -0.073 0.000 1.051 575 V CA 1.742 64.000 62.300 -0.071 0.000 1.018 575 V CB -0.366 31.369 31.823 -0.148 0.000 0.641 575 V HN 0.269 nan 8.190 nan 0.000 0.445 576 I N -1.328 119.140 120.570 -0.170 0.000 2.286 576 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 576 I C 2.393 178.454 176.117 -0.095 0.000 1.115 576 I CA 1.873 63.073 61.300 -0.167 0.000 1.392 576 I CB -0.443 37.390 38.000 -0.278 0.000 1.065 576 I HN 0.335 nan 8.210 nan 0.000 0.418 577 Y N 1.632 121.847 120.300 -0.141 0.000 2.128 577 Y HA -0.331 4.219 4.550 -0.000 0.000 0.284 577 Y C 2.554 178.417 175.900 -0.061 0.000 1.154 577 Y CA 1.742 59.780 58.100 -0.103 0.000 1.149 577 Y CB -0.272 38.138 38.460 -0.083 0.000 0.976 577 Y HN 0.127 nan 8.280 nan 0.000 0.505 578 A N 0.177 123.066 122.820 0.115 0.000 1.898 578 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 578 A C 2.376 179.958 177.584 -0.002 0.000 1.181 578 A CA 1.714 53.787 52.037 0.059 0.000 0.620 578 A CB -1.448 17.599 19.000 0.078 0.000 0.819 578 A HN 0.589 nan 8.150 nan 0.000 0.442 579 A N -0.256 122.583 122.820 0.031 0.000 1.933 579 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 579 A C 2.102 179.696 177.584 0.018 0.000 1.175 579 A CA 1.807 53.884 52.037 0.068 0.000 0.628 579 A CB -0.381 18.758 19.000 0.231 0.000 0.814 579 A HN 0.545 nan 8.150 nan 0.000 0.444 580 K N -0.452 119.903 120.400 -0.075 0.000 2.057 580 K HA 0.013 4.333 4.320 -0.000 0.000 0.206 580 K C 1.857 178.369 176.600 -0.146 0.000 1.050 580 K CA 1.214 57.431 56.287 -0.116 0.000 0.935 580 K CB -0.329 32.022 32.500 -0.250 0.000 0.715 580 K HN 0.452 nan 8.250 nan 0.000 0.439 581 L N 0.403 121.492 121.223 -0.223 0.000 2.046 581 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 581 L C 2.452 179.277 176.870 -0.074 0.000 1.077 581 L CA 1.157 55.888 54.840 -0.181 0.000 0.747 581 L CB -0.509 41.441 42.059 -0.182 0.000 0.896 581 L HN 0.214 nan 8.230 nan 0.000 0.432 582 A N -0.393 122.410 122.820 -0.028 0.000 2.172 582 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 582 A C 1.740 179.357 177.584 0.055 0.000 1.154 582 A CA 0.993 53.048 52.037 0.030 0.000 0.701 582 A CB -0.731 18.298 19.000 0.049 0.000 0.789 582 A HN 0.594 nan 8.150 nan 0.000 0.465 583 G N -2.438 106.384 108.800 0.036 0.000 2.176 583 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.252 583 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.252 583 G C 0.807 175.786 174.900 0.132 0.000 1.024 583 G CA 0.832 45.975 45.100 0.072 0.000 0.755 583 G HN 1.461 nan 8.290 nan 0.000 0.507 584 A N -1.146 121.707 122.820 0.054 0.000 2.085 584 A HA 0.427 4.747 4.320 -0.000 0.000 0.208 584 A C 1.536 178.832 177.584 -0.479 0.000 1.191 584 A CA 1.529 53.468 52.037 -0.163 0.000 0.799 584 A CB -0.189 18.737 19.000 -0.124 0.000 0.877 584 A HN 0.904 nan 8.150 nan 0.000 0.473 585 H N 1.095 120.021 119.070 -0.240 0.000 2.352 585 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 585 H C 1.333 176.527 175.328 -0.223 0.000 1.097 585 H CA 2.199 58.136 56.048 -0.185 0.000 1.311 585 H CB 0.002 29.752 29.762 -0.019 0.000 1.377 585 H HN 0.370 nan 8.280 nan 0.000 0.504 586 D N -0.255 120.018 120.400 -0.210 0.000 2.084 586 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 586 D C 2.189 178.383 176.300 -0.175 0.000 0.990 586 D CA 1.600 55.490 54.000 -0.183 0.000 0.826 586 D CB -0.694 40.104 40.800 -0.003 0.000 0.971 586 D HN 0.586 nan 8.370 nan 0.000 0.453 587 F N 0.728 120.609 119.950 -0.115 0.000 2.186 587 F HA 0.018 4.545 4.527 -0.000 0.000 0.299 587 F C 2.094 177.793 175.800 -0.168 0.000 1.090 587 F CA 0.613 58.548 58.000 -0.109 0.000 1.307 587 F CB -0.964 37.997 39.000 -0.065 0.000 1.019 587 F HN -0.124 nan 8.300 nan 0.000 0.489 588 I N 1.459 121.489 120.570 -0.900 0.000 2.163 588 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 588 I C 2.855 178.690 176.117 -0.470 0.000 1.085 588 I CA 1.809 62.668 61.300 -0.735 0.000 1.347 588 I CB -0.856 36.478 38.000 -1.111 0.000 1.044 588 I HN 0.452 nan 8.210 nan 0.000 0.408 589 S N 0.315 115.723 115.700 -0.486 0.000 2.442 589 S HA -0.179 4.291 4.470 -0.000 0.000 0.236 589 S C 1.540 176.041 174.600 -0.165 0.000 1.007 589 S CA 1.182 59.189 58.200 -0.321 0.000 0.965 589 S CB -0.444 62.491 63.200 -0.441 0.000 0.773 589 S HN 0.553 nan 8.310 nan 0.000 0.504 590 E N 0.001 120.125 120.200 -0.127 0.000 2.474 590 E HA 0.238 4.588 4.350 -0.000 0.000 0.195 590 E C -0.842 175.743 176.600 -0.025 0.000 1.039 590 E CA -0.344 56.026 56.400 -0.050 0.000 0.881 590 E CB 0.188 29.877 29.700 -0.017 0.000 0.970 590 E HN 0.355 nan 8.360 nan 0.000 0.486 591 L N 0.954 122.151 121.223 -0.043 0.000 2.350 591 L HA 0.145 4.485 4.340 -0.000 0.000 0.275 591 L C 1.453 178.310 176.870 -0.022 0.000 1.099 591 L CA 0.249 55.077 54.840 -0.020 0.000 0.808 591 L CB 0.976 43.019 42.059 -0.026 0.000 1.149 591 L HN -0.126 nan 8.230 nan 0.000 0.442 592 R N 1.776 122.272 120.500 -0.007 0.000 2.133 592 R HA -0.171 4.169 4.340 -0.000 0.000 0.245 592 R C 1.085 177.385 176.300 0.000 0.000 1.137 592 R CA 1.922 58.021 56.100 -0.002 0.000 0.947 592 R CB 0.015 30.317 30.300 0.003 0.000 0.865 592 R HN 0.618 nan 8.270 nan 0.000 0.437 593 E N -0.276 119.925 120.200 0.001 0.000 2.465 593 E HA 0.175 4.525 4.350 -0.000 0.000 0.191 593 E C 1.092 177.699 176.600 0.011 0.000 1.053 593 E CA 0.589 56.995 56.400 0.010 0.000 0.869 593 E CB 0.019 29.727 29.700 0.014 0.000 0.977 593 E HN 0.512 nan 8.360 nan 0.000 0.483 594 G N 1.657 110.443 108.800 -0.022 0.000 2.634 594 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.309 594 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.309 594 G C 0.787 175.625 174.900 -0.103 0.000 1.265 594 G CA 0.655 45.719 45.100 -0.061 0.000 0.998 594 G HN 0.356 nan 8.290 nan 0.000 0.551 595 Y N 1.771 122.059 120.300 -0.020 0.000 2.497 595 Y HA -0.003 4.547 4.550 -0.000 0.000 0.292 595 Y C 2.854 178.754 175.900 -0.000 0.000 1.137 595 Y CA 1.588 59.680 58.100 -0.013 0.000 1.285 595 Y CB 0.056 38.515 38.460 -0.001 0.000 0.991 595 Y HN 0.332 nan 8.280 nan 0.000 0.556 596 N N -0.746 118.029 118.700 0.125 0.000 2.412 596 N HA -0.027 4.713 4.740 -0.000 0.000 0.184 596 N C 0.160 175.699 175.510 0.047 0.000 1.101 596 N CA 0.386 53.484 53.050 0.080 0.000 0.881 596 N CB -0.173 38.354 38.487 0.065 0.000 0.969 596 N HN 0.096 nan 8.380 nan 0.000 0.459 597 T N 2.916 117.487 114.554 0.029 0.000 2.866 597 T HA 0.002 4.352 4.350 -0.000 0.000 0.293 597 T C 0.771 175.488 174.700 0.027 0.000 1.005 597 T CA 0.053 62.164 62.100 0.018 0.000 1.162 597 T CB 0.562 69.430 68.868 0.001 0.000 0.968 597 T HN -0.018 nan 8.240 nan 0.000 0.530 598 I N 5.260 125.845 120.570 0.026 0.000 2.517 598 I HA 0.001 4.171 4.170 -0.000 0.000 0.285 598 I C 1.839 177.973 176.117 0.028 0.000 1.106 598 I CA -0.023 61.293 61.300 0.027 0.000 1.402 598 I CB 0.354 38.367 38.000 0.022 0.000 1.399 598 I HN 0.486 nan 8.210 nan 0.000 0.535 599 V N 6.814 126.748 119.914 0.033 0.000 2.282 599 V HA -0.211 3.909 4.120 -0.000 0.000 0.249 599 V C 1.774 177.884 176.094 0.027 0.000 1.057 599 V CA 1.854 64.177 62.300 0.038 0.000 1.032 599 V CB -0.976 30.872 31.823 0.042 0.000 0.645 599 V HN 0.982 nan 8.190 nan 0.000 0.447 600 G N 0.560 109.373 108.800 0.022 0.000 2.760 600 G HA2 0.032 3.992 3.960 -0.000 0.000 0.236 600 G HA3 0.032 3.992 3.960 -0.000 0.000 0.236 600 G C -0.112 174.795 174.900 0.011 0.000 1.243 600 G CA -0.407 44.702 45.100 0.015 0.000 0.850 600 G HN 0.434 nan 8.290 nan 0.000 0.595 601 E N 0.270 120.474 120.200 0.008 0.000 2.415 601 E HA -0.008 4.342 4.350 -0.000 0.000 0.263 601 E C 0.901 177.504 176.600 0.004 0.000 0.995 601 E CA 0.217 56.620 56.400 0.004 0.000 0.915 601 E CB 1.069 30.771 29.700 0.002 0.000 0.951 601 E HN 0.762 nan 8.360 nan 0.000 0.449 602 Q N 1.191 120.993 119.800 0.003 0.000 2.261 602 Q HA -0.242 4.098 4.340 -0.000 0.000 0.155 602 Q C 1.135 177.138 176.000 0.005 0.000 0.598 602 Q CA 1.417 57.222 55.803 0.003 0.000 1.376 602 Q CB -1.442 27.298 28.738 0.003 0.000 1.356 602 Q HN 0.758 nan 8.270 nan 0.000 0.947 603 G N -1.166 107.639 108.800 0.008 0.000 2.623 603 G HA2 0.339 4.299 3.960 -0.000 0.000 0.214 603 G HA3 0.339 4.299 3.960 -0.000 0.000 0.214 603 G C 0.862 175.769 174.900 0.012 0.000 1.138 603 G CA 0.964 46.070 45.100 0.010 0.000 0.794 603 G HN 0.735 nan 8.290 nan 0.000 0.535 604 A N -2.273 120.554 122.820 0.011 0.000 1.595 604 A HA 0.475 4.795 4.320 -0.000 0.000 0.199 604 A C 1.375 178.963 177.584 0.006 0.000 1.987 604 A CA 0.864 52.908 52.037 0.011 0.000 1.632 604 A CB -0.718 18.294 19.000 0.019 0.000 1.535 604 A HN 1.885 nan 8.150 nan 0.000 0.299 605 G N 0.665 109.468 108.800 0.005 0.000 2.546 605 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.285 605 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.285 605 G C -0.203 174.689 174.900 -0.014 0.000 1.105 605 G CA 0.223 45.321 45.100 -0.004 0.000 1.189 605 G HN 0.938 nan 8.290 nan 0.000 0.534 606 L N 0.870 122.088 121.223 -0.009 0.000 2.418 606 L HA 0.577 4.917 4.340 -0.000 0.000 0.265 606 L C 1.532 178.369 176.870 -0.056 0.000 1.143 606 L CA -0.196 54.623 54.840 -0.035 0.000 0.809 606 L CB 1.163 43.225 42.059 0.005 0.000 1.124 606 L HN 0.634 nan 8.230 nan 0.000 0.456 607 S N 0.531 116.167 115.700 -0.107 0.000 2.624 607 S HA 0.219 4.689 4.470 -0.000 0.000 0.263 607 S C 1.159 175.715 174.600 -0.073 0.000 1.287 607 S CA -0.238 57.907 58.200 -0.092 0.000 0.990 607 S CB 1.338 64.467 63.200 -0.120 0.000 0.950 607 S HN 0.775 nan 8.310 nan 0.000 0.561 608 G N 0.038 108.811 108.800 -0.047 0.000 2.443 608 G HA2 0.098 4.058 3.960 -0.000 0.000 0.219 608 G HA3 0.098 4.058 3.960 -0.000 0.000 0.219 608 G C 1.198 176.082 174.900 -0.026 0.000 1.131 608 G CA 0.436 45.522 45.100 -0.024 0.000 0.775 608 G HN 0.956 nan 8.290 nan 0.000 0.547 609 G N -0.140 108.627 108.800 -0.054 0.000 2.430 609 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.216 609 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.216 609 G C 1.697 176.548 174.900 -0.082 0.000 1.146 609 G CA 0.744 45.813 45.100 -0.051 0.000 0.793 609 G HN 0.478 nan 8.290 nan 0.000 0.537 610 Q N -0.114 119.564 119.800 -0.203 0.000 2.046 610 Q HA 0.039 4.379 4.340 -0.000 0.000 0.200 610 Q C 2.817 178.840 176.000 0.038 0.000 0.975 610 Q CA 0.829 56.421 55.803 -0.351 0.000 0.836 610 Q CB -0.087 28.197 28.738 -0.757 0.000 0.896 610 Q HN 0.323 nan 8.270 nan 0.000 0.428 611 R N 0.087 120.598 120.500 0.019 0.000 2.105 611 R HA -0.199 4.141 4.340 -0.000 0.000 0.239 611 R C 2.260 178.608 176.300 0.080 0.000 1.135 611 R CA 1.358 57.500 56.100 0.070 0.000 0.967 611 R CB -0.150 30.172 30.300 0.037 0.000 0.861 611 R HN 0.175 nan 8.270 nan 0.000 0.442 612 Q N 0.875 120.712 119.800 0.062 0.000 2.119 612 Q HA -0.087 4.253 4.340 -0.000 0.000 0.201 612 Q C 1.822 177.883 176.000 0.102 0.000 0.972 612 Q CA 1.587 57.434 55.803 0.074 0.000 0.847 612 Q CB 0.017 28.794 28.738 0.065 0.000 0.903 612 Q HN 0.188 nan 8.270 nan 0.000 0.433 613 R N -0.574 120.006 120.500 0.133 0.000 2.115 613 R HA -0.011 4.329 4.340 -0.000 0.000 0.230 613 R C 2.264 178.657 176.300 0.156 0.000 1.111 613 R CA 1.305 57.507 56.100 0.170 0.000 0.976 613 R CB -0.294 30.164 30.300 0.263 0.000 0.870 613 R HN 0.326 nan 8.270 nan 0.000 0.445 614 I N 0.486 121.163 120.570 0.177 0.000 2.226 614 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 614 I C 2.527 178.691 176.117 0.079 0.000 1.100 614 I CA 1.231 62.606 61.300 0.126 0.000 1.374 614 I CB -0.362 37.722 38.000 0.139 0.000 1.057 614 I HN 0.199 nan 8.210 nan 0.000 0.413 615 A N 0.973 123.834 122.820 0.068 0.000 1.933 615 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 615 A C 2.283 179.868 177.584 0.002 0.000 1.175 615 A CA 1.363 53.420 52.037 0.033 0.000 0.628 615 A CB -0.723 18.296 19.000 0.033 0.000 0.814 615 A HN 0.385 nan 8.150 nan 0.000 0.444 616 I N -0.285 120.297 120.570 0.019 0.000 2.179 616 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 616 I C 2.986 179.098 176.117 -0.009 0.000 1.088 616 I CA 1.065 62.356 61.300 -0.014 0.000 1.357 616 I CB -0.425 37.611 38.000 0.059 0.000 1.051 616 I HN 0.354 nan 8.210 nan 0.000 0.409 617 A N 0.832 123.669 122.820 0.028 0.000 1.908 617 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 617 A C 2.460 180.056 177.584 0.021 0.000 1.181 617 A CA 1.815 53.872 52.037 0.033 0.000 0.627 617 A CB -0.709 18.327 19.000 0.059 0.000 0.818 617 A HN 0.361 nan 8.150 nan 0.000 0.445 618 R N -0.339 120.172 120.500 0.018 0.000 2.091 618 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 618 R C 2.256 178.546 176.300 -0.016 0.000 1.136 618 R CA 1.575 57.680 56.100 0.008 0.000 0.959 618 R CB -0.427 29.880 30.300 0.011 0.000 0.856 618 R HN 0.444 nan 8.270 nan 0.000 0.437 619 A N 0.646 123.439 122.820 -0.045 0.000 1.972 619 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 619 A C 2.079 179.624 177.584 -0.064 0.000 1.169 619 A CA 1.057 53.046 52.037 -0.081 0.000 0.635 619 A CB -0.262 18.640 19.000 -0.163 0.000 0.810 619 A HN 0.369 nan 8.150 nan 0.000 0.446 620 L N -1.186 120.015 121.223 -0.037 0.000 2.446 620 L HA 0.028 4.368 4.340 -0.000 0.000 0.219 620 L C 2.268 179.150 176.870 0.019 0.000 1.116 620 L CA 0.166 55.003 54.840 -0.006 0.000 0.844 620 L CB 0.048 42.117 42.059 0.016 0.000 0.970 620 L HN 0.282 nan 8.230 nan 0.000 0.457 621 V N 0.335 120.257 119.914 0.013 0.000 2.490 621 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 621 V C 1.779 177.873 176.094 0.001 0.000 1.061 621 V CA 1.734 64.047 62.300 0.021 0.000 1.064 621 V CB -0.286 31.545 31.823 0.013 0.000 0.670 621 V HN 0.531 nan 8.190 nan 0.000 0.461 622 N N 0.744 119.435 118.700 -0.016 0.000 2.314 622 N HA -0.009 4.731 4.740 -0.000 0.000 0.200 622 N C 0.533 176.021 175.510 -0.036 0.000 1.135 622 N CA 0.423 53.455 53.050 -0.031 0.000 0.835 622 N CB -0.466 37.998 38.487 -0.038 0.000 0.989 622 N HN 0.712 nan 8.380 nan 0.000 0.478 623 N N 1.059 119.747 118.700 -0.020 0.000 2.696 623 N HA -0.104 4.636 4.740 -0.000 0.000 0.256 623 N C -2.504 172.988 175.510 -0.031 0.000 1.031 623 N CA -0.356 52.684 53.050 -0.016 0.000 0.730 623 N CB -0.078 38.388 38.487 -0.034 0.000 0.894 623 N HN 0.210 nan 8.380 nan 0.000 0.544 624 P HA 0.001 nan 4.420 nan 0.000 0.271 624 P C 0.436 177.711 177.300 -0.042 0.000 1.216 624 P CA 0.063 63.124 63.100 -0.064 0.000 0.776 624 P CB 0.849 32.505 31.700 -0.073 0.000 0.881 625 K N 2.433 122.802 120.400 -0.052 0.000 2.366 625 K HA 0.082 4.402 4.320 -0.000 0.000 0.198 625 K C 0.367 176.966 176.600 -0.002 0.000 1.044 625 K CA 0.709 56.987 56.287 -0.014 0.000 0.973 625 K CB -0.042 32.459 32.500 0.002 0.000 0.767 625 K HN 0.390 nan 8.250 nan 0.000 0.475 626 I N 1.828 122.380 120.570 -0.031 0.000 2.466 626 I HA 0.270 4.440 4.170 -0.000 0.000 0.289 626 I C -1.475 174.624 176.117 -0.030 0.000 1.026 626 I CA -1.361 59.930 61.300 -0.014 0.000 1.078 626 I CB 2.121 40.103 38.000 -0.029 0.000 1.249 626 I HN 0.000 nan 8.210 nan 0.000 0.429 627 L N 8.247 129.470 121.223 -0.001 0.000 2.356 627 L HA 0.657 4.997 4.340 -0.000 0.000 0.277 627 L C -1.199 175.672 176.870 0.000 0.000 0.996 627 L CA -0.127 54.691 54.840 -0.038 0.000 0.822 627 L CB 1.468 43.514 42.059 -0.021 0.000 1.256 627 L HN 0.411 nan 8.230 nan 0.000 0.413 628 I N 5.033 125.560 120.570 -0.072 0.000 2.406 628 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 628 I C -1.087 174.982 176.117 -0.079 0.000 0.999 628 I CA -0.387 60.917 61.300 0.007 0.000 1.124 628 I CB 1.469 39.469 38.000 0.001 0.000 1.289 628 I HN 0.454 nan 8.210 nan 0.000 0.441 629 F N 4.019 123.981 119.950 0.019 0.000 2.371 629 F HA 0.273 4.800 4.527 -0.000 0.000 0.363 629 F C 0.624 176.441 175.800 0.030 0.000 1.122 629 F CA -0.592 57.423 58.000 0.024 0.000 1.129 629 F CB 0.397 39.408 39.000 0.019 0.000 1.173 629 F HN 0.386 nan 8.300 nan 0.000 0.489 630 D N 2.278 122.770 120.400 0.154 0.000 2.400 630 D HA -0.053 4.587 4.640 -0.000 0.000 0.238 630 D C 0.281 176.663 176.300 0.136 0.000 1.157 630 D CA 0.031 54.106 54.000 0.126 0.000 0.889 630 D CB 0.573 41.429 40.800 0.094 0.000 1.199 630 D HN 0.543 nan 8.370 nan 0.000 0.436 631 E N 0.063 120.326 120.200 0.104 0.000 2.529 631 E HA 0.152 4.502 4.350 -0.000 0.000 0.259 631 E C -0.672 175.973 176.600 0.076 0.000 0.966 631 E CA -0.474 55.976 56.400 0.084 0.000 0.937 631 E CB 0.466 30.206 29.700 0.067 0.000 0.923 631 E HN 0.429 nan 8.360 nan 0.000 0.468 632 A N 3.950 126.810 122.820 0.067 0.000 2.450 632 A HA 0.108 4.428 4.320 -0.000 0.000 0.255 632 A C 0.729 178.337 177.584 0.041 0.000 1.096 632 A CA -0.059 52.011 52.037 0.056 0.000 0.778 632 A CB 0.662 19.689 19.000 0.044 0.000 1.031 632 A HN 0.780 nan 8.150 nan 0.000 0.494 633 T N 1.280 115.857 114.554 0.038 0.000 3.022 633 T HA 0.208 4.558 4.350 -0.000 0.000 0.250 633 T C 0.414 175.127 174.700 0.022 0.000 1.060 633 T CA 0.996 63.114 62.100 0.030 0.000 1.013 633 T CB -0.039 68.848 68.868 0.031 0.000 0.982 633 T HN 0.729 nan 8.240 nan 0.000 0.508 634 S N 0.539 116.252 115.700 0.022 0.000 2.651 634 S HA 0.788 5.258 4.470 -0.000 0.000 0.279 634 S C -0.820 173.789 174.600 0.014 0.000 1.148 634 S CA -1.197 57.012 58.200 0.015 0.000 0.837 634 S CB 1.746 64.954 63.200 0.014 0.000 1.138 634 S HN 0.304 nan 8.310 nan 0.000 0.478 635 A N 1.171 123.997 122.820 0.010 0.000 2.331 635 A HA 0.729 5.049 4.320 -0.000 0.000 0.283 635 A C -0.350 177.240 177.584 0.009 0.000 1.142 635 A CA -0.577 51.466 52.037 0.009 0.000 0.812 635 A CB -0.153 18.852 19.000 0.008 0.000 1.074 635 A HN 0.711 nan 8.150 nan 0.000 0.497 636 L N 1.906 123.134 121.223 0.009 0.000 2.387 636 L HA 0.326 4.666 4.340 -0.000 0.000 0.266 636 L C 0.497 177.375 176.870 0.014 0.000 1.059 636 L CA -1.087 53.757 54.840 0.006 0.000 0.801 636 L CB 0.817 42.879 42.059 0.004 0.000 1.223 636 L HN 0.837 nan 8.230 nan 0.000 0.456 637 D N -0.287 120.121 120.400 0.013 0.000 2.400 637 D HA -0.143 4.497 4.640 -0.000 0.000 0.238 637 D C 0.729 177.076 176.300 0.077 0.000 1.157 637 D CA -0.192 53.833 54.000 0.041 0.000 0.889 637 D CB 1.036 41.847 40.800 0.018 0.000 1.199 637 D HN 0.618 nan 8.370 nan 0.000 0.436 638 Y N 1.005 121.299 120.300 -0.009 0.000 2.114 638 Y HA -0.296 4.254 4.550 -0.000 0.000 0.282 638 Y C 2.417 178.334 175.900 0.029 0.000 1.165 638 Y CA 2.335 60.438 58.100 0.005 0.000 1.148 638 Y CB -0.013 38.435 38.460 -0.019 0.000 0.972 638 Y HN 0.596 nan 8.280 nan 0.000 0.504 639 E N -0.556 119.778 120.200 0.223 0.000 2.049 639 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 639 E C 2.324 178.964 176.600 0.066 0.000 1.007 639 E CA 1.897 58.384 56.400 0.145 0.000 0.809 639 E CB -0.226 29.527 29.700 0.089 0.000 0.749 639 E HN 0.466 nan 8.360 nan 0.000 0.450 640 S N 0.374 116.086 115.700 0.021 0.000 2.368 640 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 640 S C 1.681 176.279 174.600 -0.003 0.000 1.029 640 S CA 0.779 58.982 58.200 0.005 0.000 0.988 640 S CB -0.152 63.035 63.200 -0.022 0.000 0.838 640 S HN 0.266 nan 8.310 nan 0.000 0.462 641 E N 0.601 120.778 120.200 -0.038 0.000 2.110 641 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 641 E C 1.927 178.460 176.600 -0.111 0.000 0.988 641 E CA 0.801 57.155 56.400 -0.077 0.000 0.804 641 E CB -0.380 29.256 29.700 -0.107 0.000 0.745 641 E HN 0.629 nan 8.360 nan 0.000 0.458 642 H N 0.851 119.762 119.070 -0.265 0.000 2.321 642 H HA -0.075 4.481 4.556 -0.000 0.000 0.300 642 H C 2.190 177.457 175.328 -0.101 0.000 1.087 642 H CA 1.386 57.281 56.048 -0.257 0.000 1.319 642 H CB 0.206 29.767 29.762 -0.335 0.000 1.379 642 H HN -0.054 nan 8.280 nan 0.000 0.501 643 V N 1.434 121.349 119.914 0.001 0.000 2.287 643 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 643 V C 2.850 178.917 176.094 -0.046 0.000 1.053 643 V CA 1.907 64.206 62.300 -0.002 0.000 1.027 643 V CB -0.525 31.346 31.823 0.081 0.000 0.646 643 V HN 0.350 nan 8.190 nan 0.000 0.447 644 I N -1.098 119.455 120.570 -0.028 0.000 2.142 644 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 644 I C 2.556 178.637 176.117 -0.061 0.000 1.078 644 I CA 1.401 62.691 61.300 -0.017 0.000 1.343 644 I CB -0.419 37.589 38.000 0.012 0.000 1.046 644 I HN 0.255 nan 8.210 nan 0.000 0.405 645 M N 0.158 119.693 119.600 -0.107 0.000 2.108 645 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 645 M C 2.357 178.598 176.300 -0.099 0.000 1.066 645 M CA 1.719 56.949 55.300 -0.116 0.000 1.107 645 M CB -1.252 31.262 32.600 -0.143 0.000 1.356 645 M HN 0.035 nan 8.290 nan 0.000 0.406 646 R N 0.022 120.422 120.500 -0.167 0.000 2.152 646 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 646 R C 1.536 177.848 176.300 0.021 0.000 1.117 646 R CA 1.213 57.251 56.100 -0.102 0.000 0.981 646 R CB -0.364 29.810 30.300 -0.209 0.000 0.870 646 R HN 0.567 nan 8.270 nan 0.000 0.451 647 N N -1.127 117.548 118.700 -0.040 0.000 2.299 647 N HA 0.016 4.756 4.740 -0.000 0.000 0.187 647 N C 0.907 176.342 175.510 -0.126 0.000 1.099 647 N CA -0.214 52.773 53.050 -0.105 0.000 0.867 647 N CB 0.254 38.698 38.487 -0.072 0.000 0.974 647 N HN 0.066 nan 8.380 nan 0.000 0.477 648 M N 1.300 120.883 119.600 -0.027 0.000 2.106 648 M HA -0.190 4.290 4.480 -0.000 0.000 0.259 648 M C 2.171 178.473 176.300 0.003 0.000 1.068 648 M CA 1.637 56.932 55.300 -0.009 0.000 1.100 648 M CB -1.244 31.337 32.600 -0.032 0.000 1.351 648 M HN 0.400 nan 8.290 nan 0.000 0.404 649 H N -0.659 118.401 119.070 -0.017 0.000 2.457 649 H HA -0.040 4.516 4.556 -0.000 0.000 0.294 649 H C 1.567 176.901 175.328 0.011 0.000 1.064 649 H CA 1.130 57.176 56.048 -0.004 0.000 1.330 649 H CB -0.545 29.210 29.762 -0.012 0.000 1.395 649 H HN 0.369 nan 8.280 nan 0.000 0.541 650 K N 0.499 120.539 120.400 -0.599 0.000 2.076 650 K HA 0.066 4.386 4.320 -0.000 0.000 0.204 650 K C 2.506 179.027 176.600 -0.132 0.000 1.051 650 K CA 0.995 57.069 56.287 -0.354 0.000 0.949 650 K CB 0.218 32.474 32.500 -0.406 0.000 0.726 650 K HN 0.206 nan 8.250 nan 0.000 0.443 651 I N 0.795 121.313 120.570 -0.088 0.000 2.226 651 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 651 I C 2.022 178.175 176.117 0.061 0.000 1.100 651 I CA 1.015 62.324 61.300 0.016 0.000 1.374 651 I CB -0.175 37.881 38.000 0.093 0.000 1.057 651 I HN 0.221 nan 8.210 nan 0.000 0.413 652 C N -0.088 119.250 119.300 0.065 0.000 2.594 652 C HA 0.053 4.513 4.460 -0.000 0.000 0.265 652 C C 1.411 176.442 174.990 0.068 0.000 1.351 652 C CA -0.681 58.391 59.018 0.090 0.000 1.744 652 C CB -1.085 26.712 27.740 0.095 0.000 1.890 652 C HN 0.253 nan 8.230 nan 0.000 0.551 653 K N 1.058 121.489 120.400 0.050 0.000 2.491 653 K HA 0.275 4.595 4.320 -0.000 0.000 0.279 653 K C 1.254 177.887 176.600 0.055 0.000 1.026 653 K CA 1.218 57.538 56.287 0.055 0.000 1.070 653 K CB -0.148 32.379 32.500 0.045 0.000 0.887 653 K HN 0.514 nan 8.250 nan 0.000 0.481 654 G N 3.407 112.240 108.800 0.054 0.000 2.162 654 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 654 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 654 G C -0.223 174.706 174.900 0.049 0.000 0.976 654 G CA 0.508 45.637 45.100 0.048 0.000 0.655 654 G HN 0.634 nan 8.290 nan 0.000 0.533 655 R N -0.452 120.082 120.500 0.057 0.000 2.854 655 R HA 0.641 4.981 4.340 -0.000 0.000 0.271 655 R C -0.605 175.736 176.300 0.067 0.000 0.996 655 R CA -0.605 55.530 56.100 0.057 0.000 0.961 655 R CB 1.243 31.577 30.300 0.055 0.000 1.182 655 R HN 0.092 nan 8.270 nan 0.000 0.479 656 T N 1.566 116.160 114.554 0.067 0.000 2.780 656 T HA 0.341 4.691 4.350 -0.000 0.000 0.294 656 T C -0.411 174.334 174.700 0.075 0.000 0.949 656 T CA -0.379 61.764 62.100 0.073 0.000 1.074 656 T CB 0.939 69.854 68.868 0.078 0.000 0.910 656 T HN 0.131 nan 8.240 nan 0.000 0.501 657 V N 5.023 124.988 119.914 0.086 0.000 2.588 657 V HA 0.528 4.648 4.120 -0.000 0.000 0.304 657 V C -0.350 175.811 176.094 0.111 0.000 1.042 657 V CA -0.848 61.527 62.300 0.126 0.000 0.877 657 V CB 1.859 33.780 31.823 0.163 0.000 0.996 657 V HN 0.792 nan 8.190 nan 0.000 0.425 658 I N 5.537 126.190 120.570 0.139 0.000 2.382 658 I HA 0.507 4.677 4.170 -0.000 0.000 0.286 658 I C -0.801 175.421 176.117 0.176 0.000 1.002 658 I CA -0.295 61.070 61.300 0.109 0.000 1.135 658 I CB 1.760 39.801 38.000 0.070 0.000 1.288 658 I HN 0.442 nan 8.210 nan 0.000 0.448 659 I N 6.911 127.546 120.570 0.110 0.000 2.355 659 I HA 0.323 4.493 4.170 -0.000 0.000 0.288 659 I C -0.305 175.852 176.117 0.067 0.000 0.999 659 I CA -0.658 60.698 61.300 0.094 0.000 1.163 659 I CB 1.329 39.286 38.000 -0.072 0.000 1.316 659 I HN 0.306 nan 8.210 nan 0.000 0.454 660 I N 5.971 126.600 120.570 0.098 0.000 2.322 660 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 660 I C 0.617 176.769 176.117 0.058 0.000 1.060 660 I CA -0.119 61.225 61.300 0.072 0.000 1.309 660 I CB 0.660 38.709 38.000 0.081 0.000 1.415 660 I HN 0.542 nan 8.210 nan 0.000 0.492 661 A N 5.170 128.015 122.820 0.042 0.000 2.287 661 A HA 0.692 5.012 4.320 -0.000 0.000 0.317 661 A C 0.994 178.596 177.584 0.030 0.000 1.220 661 A CA -0.228 51.826 52.037 0.027 0.000 0.835 661 A CB 1.196 20.207 19.000 0.019 0.000 1.180 661 A HN 0.824 nan 8.150 nan 0.000 0.500 662 A N 2.939 125.773 122.820 0.024 0.000 1.902 662 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 662 A C 1.203 178.789 177.584 0.005 0.000 1.181 662 A CA 1.225 53.272 52.037 0.017 0.000 0.623 662 A CB -0.122 18.887 19.000 0.015 0.000 0.818 662 A HN 0.720 nan 8.150 nan 0.000 0.443 663 R N -0.396 120.103 120.500 -0.002 0.000 2.387 663 R HA 0.550 4.890 4.340 -0.000 0.000 0.314 663 R C 0.737 177.035 176.300 -0.002 0.000 0.958 663 R CA -0.316 55.774 56.100 -0.016 0.000 0.846 663 R CB 0.989 31.273 30.300 -0.026 0.000 1.147 663 R HN 0.268 nan 8.270 nan 0.000 0.447 664 L N 0.824 122.047 121.223 -0.001 0.000 2.127 664 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 664 L C 1.935 178.840 176.870 0.058 0.000 1.089 664 L CA 1.705 56.575 54.840 0.049 0.000 0.757 664 L CB -0.697 41.370 42.059 0.014 0.000 0.899 664 L HN 0.763 nan 8.230 nan 0.000 0.434 665 S N -0.948 114.761 115.700 0.016 0.000 2.402 665 S HA -0.222 4.248 4.470 -0.000 0.000 0.233 665 S C 1.900 176.484 174.600 -0.028 0.000 1.030 665 S CA 1.845 60.042 58.200 -0.005 0.000 1.003 665 S CB -0.972 62.212 63.200 -0.026 0.000 0.813 665 S HN 0.400 nan 8.310 nan 0.000 0.477 666 T N 2.056 116.594 114.554 -0.027 0.000 2.737 666 T HA -0.060 4.290 4.350 -0.000 0.000 0.269 666 T C 1.545 176.211 174.700 -0.058 0.000 1.040 666 T CA 1.686 63.755 62.100 -0.051 0.000 1.142 666 T CB -0.517 68.320 68.868 -0.051 0.000 0.861 666 T HN 0.707 nan 8.240 nan 0.000 0.456 667 V N -0.864 119.038 119.914 -0.021 0.000 3.121 667 V HA 0.459 4.579 4.120 -0.000 0.000 0.344 667 V C 1.643 177.735 176.094 -0.003 0.000 1.390 667 V CA -0.439 61.852 62.300 -0.016 0.000 1.177 667 V CB -0.132 31.696 31.823 0.009 0.000 1.163 667 V HN 0.221 nan 8.190 nan 0.000 0.484 668 K N 2.095 122.468 120.400 -0.045 0.000 2.113 668 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 668 K C 1.337 177.870 176.600 -0.111 0.000 1.047 668 K CA 2.549 58.740 56.287 -0.160 0.000 0.928 668 K CB -0.159 32.159 32.500 -0.302 0.000 0.716 668 K HN 0.706 nan 8.250 nan 0.000 0.446 669 N N -0.145 118.510 118.700 -0.073 0.000 2.235 669 N HA 0.149 4.889 4.740 -0.000 0.000 0.209 669 N C -0.675 174.819 175.510 -0.028 0.000 1.122 669 N CA -0.277 52.745 53.050 -0.047 0.000 0.845 669 N CB 0.881 39.338 38.487 -0.051 0.000 1.004 669 N HN 0.196 nan 8.380 nan 0.000 0.499 670 A N 0.557 123.363 122.820 -0.023 0.000 2.466 670 A HA 0.016 4.336 4.320 -0.000 0.000 0.238 670 A C 0.851 178.429 177.584 -0.009 0.000 1.074 670 A CA -0.107 51.921 52.037 -0.015 0.000 0.774 670 A CB 0.359 19.352 19.000 -0.012 0.000 1.015 670 A HN 0.160 nan 8.150 nan 0.000 0.498 671 D N 0.352 120.749 120.400 -0.005 0.000 2.123 671 D HA -0.069 4.571 4.640 -0.000 0.000 0.196 671 D C 0.504 176.795 176.300 -0.015 0.000 0.992 671 D CA 1.526 55.523 54.000 -0.004 0.000 0.833 671 D CB 0.078 40.881 40.800 0.005 0.000 0.954 671 D HN 0.573 nan 8.370 nan 0.000 0.455 672 R N -0.797 119.690 120.500 -0.021 0.000 2.707 672 R HA 0.609 4.949 4.340 -0.000 0.000 0.272 672 R C -0.854 175.422 176.300 -0.041 0.000 1.011 672 R CA -0.591 55.485 56.100 -0.040 0.000 0.893 672 R CB 2.307 32.581 30.300 -0.043 0.000 1.233 672 R HN -0.146 nan 8.270 nan 0.000 0.464 673 I N 2.715 123.245 120.570 -0.067 0.000 2.474 673 I HA 0.412 4.582 4.170 -0.000 0.000 0.294 673 I C -0.565 175.518 176.117 -0.057 0.000 1.005 673 I CA -0.948 60.324 61.300 -0.047 0.000 1.113 673 I CB 1.675 39.640 38.000 -0.057 0.000 1.289 673 I HN 0.284 nan 8.210 nan 0.000 0.436 674 I N 6.636 127.192 120.570 -0.024 0.000 2.378 674 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 674 I C -0.136 175.989 176.117 0.013 0.000 0.992 674 I CA -0.831 60.451 61.300 -0.030 0.000 1.154 674 I CB 1.656 39.622 38.000 -0.057 0.000 1.315 674 I HN 0.114 nan 8.210 nan 0.000 0.448 675 V N 7.193 127.121 119.914 0.024 0.000 2.350 675 V HA 0.437 4.557 4.120 -0.000 0.000 0.276 675 V C 0.360 176.478 176.094 0.040 0.000 1.028 675 V CA -0.501 61.841 62.300 0.070 0.000 0.860 675 V CB 1.217 33.110 31.823 0.117 0.000 0.990 675 V HN 0.620 nan 8.190 nan 0.000 0.453 676 M N 4.090 123.715 119.600 0.042 0.000 2.423 676 M HA 0.658 5.138 4.480 -0.000 0.000 0.335 676 M C -0.477 175.848 176.300 0.041 0.000 1.177 676 M CA -0.383 54.934 55.300 0.028 0.000 1.038 676 M CB 1.866 34.476 32.600 0.017 0.000 1.641 676 M HN 0.697 nan 8.290 nan 0.000 0.455 677 E N 2.021 122.241 120.200 0.034 0.000 2.307 677 E HA 0.274 4.624 4.350 -0.000 0.000 0.280 677 E C -1.295 175.323 176.600 0.030 0.000 0.900 677 E CA -0.477 55.945 56.400 0.036 0.000 0.790 677 E CB 1.006 30.726 29.700 0.033 0.000 1.261 677 E HN 0.530 nan 8.360 nan 0.000 0.405 678 K N 3.433 123.853 120.400 0.034 0.000 3.077 678 K HA -0.249 4.071 4.320 -0.000 0.000 0.264 678 K C 0.649 177.271 176.600 0.037 0.000 1.008 678 K CA 0.850 57.157 56.287 0.033 0.000 0.740 678 K CB -1.750 30.764 32.500 0.023 0.000 1.273 678 K HN 1.145 nan 8.250 nan 0.000 0.477 679 G N -0.327 108.499 108.800 0.043 0.000 2.159 679 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.256 679 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.256 679 G C -0.139 174.783 174.900 0.036 0.000 0.977 679 G CA 0.865 45.995 45.100 0.050 0.000 0.652 679 G HN 0.357 nan 8.290 nan 0.000 0.531 680 K N -0.326 120.088 120.400 0.024 0.000 2.328 680 K HA 0.661 4.981 4.320 -0.000 0.000 0.246 680 K C -0.021 176.581 176.600 0.002 0.000 0.955 680 K CA -1.106 55.189 56.287 0.014 0.000 0.817 680 K CB 2.073 34.581 32.500 0.014 0.000 1.208 680 K HN 0.131 nan 8.250 nan 0.000 0.432 681 I N 2.961 123.524 120.570 -0.012 0.000 2.379 681 I HA -0.046 4.124 4.170 -0.000 0.000 0.290 681 I C 1.410 177.522 176.117 -0.008 0.000 1.063 681 I CA -0.215 61.073 61.300 -0.020 0.000 1.351 681 I CB 0.771 38.745 38.000 -0.045 0.000 1.410 681 I HN 0.511 nan 8.210 nan 0.000 0.505 682 V N 1.872 121.788 119.914 0.003 0.000 3.125 682 V HA 0.298 4.418 4.120 -0.000 0.000 0.249 682 V C 0.549 176.645 176.094 0.004 0.000 1.113 682 V CA 0.595 62.899 62.300 0.008 0.000 1.106 682 V CB -0.397 31.438 31.823 0.019 0.000 0.768 682 V HN 0.743 nan 8.190 nan 0.000 0.468 683 E N 0.646 120.847 120.200 0.002 0.000 2.366 683 E HA 0.650 5.000 4.350 -0.000 0.000 0.278 683 E C -1.520 175.058 176.600 -0.037 0.000 0.923 683 E CA -0.664 55.728 56.400 -0.013 0.000 0.761 683 E CB 2.049 31.753 29.700 0.006 0.000 1.231 683 E HN 0.611 nan 8.360 nan 0.000 0.443 684 Q N 0.742 120.503 119.800 -0.064 0.000 2.353 684 Q HA 0.797 5.137 4.340 -0.000 0.000 0.275 684 Q C -0.505 175.432 176.000 -0.105 0.000 1.029 684 Q CA -1.210 54.543 55.803 -0.082 0.000 0.848 684 Q CB 2.763 31.461 28.738 -0.066 0.000 1.390 684 Q HN 0.710 nan 8.270 nan 0.000 0.401 685 G N 1.312 110.034 108.800 -0.129 0.000 2.343 685 G HA2 0.142 4.102 3.960 -0.000 0.000 0.289 685 G HA3 0.142 4.102 3.960 -0.000 0.000 0.289 685 G C -1.645 173.168 174.900 -0.145 0.000 1.295 685 G CA -1.096 43.930 45.100 -0.124 0.000 0.869 685 G HN 0.454 nan 8.290 nan 0.000 0.522 686 K N -0.618 119.711 120.400 -0.118 0.000 2.202 686 K HA 0.293 4.613 4.320 -0.000 0.000 0.264 686 K C 1.249 177.758 176.600 -0.151 0.000 1.010 686 K CA -0.111 56.121 56.287 -0.093 0.000 0.940 686 K CB 1.191 33.663 32.500 -0.048 0.000 0.983 686 K HN 0.728 nan 8.250 nan 0.000 0.475 687 H N 2.394 121.345 119.070 -0.200 0.000 2.292 687 H HA -0.254 4.302 4.556 -0.000 0.000 0.292 687 H C 1.866 177.087 175.328 -0.179 0.000 1.100 687 H CA 2.447 58.364 56.048 -0.217 0.000 1.238 687 H CB 0.269 30.009 29.762 -0.037 0.000 1.355 687 H HN 0.570 nan 8.280 nan 0.000 0.484 688 K N -0.380 119.915 120.400 -0.175 0.000 2.097 688 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 688 K C 2.196 178.667 176.600 -0.216 0.000 1.050 688 K CA 1.612 57.763 56.287 -0.226 0.000 0.938 688 K CB -0.005 32.455 32.500 -0.068 0.000 0.718 688 K HN 0.292 nan 8.250 nan 0.000 0.442 689 E N 0.892 120.986 120.200 -0.176 0.000 2.107 689 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 689 E C 1.892 178.382 176.600 -0.184 0.000 0.982 689 E CA 0.907 57.217 56.400 -0.150 0.000 0.809 689 E CB -0.086 29.545 29.700 -0.116 0.000 0.756 689 E HN 0.304 nan 8.360 nan 0.000 0.459 690 L N -0.090 120.958 121.223 -0.291 0.000 2.093 690 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 690 L C 2.289 179.069 176.870 -0.151 0.000 1.085 690 L CA 0.792 55.445 54.840 -0.312 0.000 0.755 690 L CB -0.322 41.273 42.059 -0.773 0.000 0.904 690 L HN 0.206 nan 8.230 nan 0.000 0.435 691 L N -1.165 119.936 121.223 -0.204 0.000 2.362 691 L HA -0.119 4.221 4.340 -0.000 0.000 0.219 691 L C 2.366 179.169 176.870 -0.112 0.000 1.134 691 L CA 0.557 55.304 54.840 -0.155 0.000 0.807 691 L CB -0.290 41.550 42.059 -0.365 0.000 0.927 691 L HN 0.187 nan 8.230 nan 0.000 0.447 692 S N -1.130 114.502 115.700 -0.113 0.000 2.489 692 S HA -0.080 4.390 4.470 -0.000 0.000 0.228 692 S C 0.837 175.411 174.600 -0.045 0.000 0.995 692 S CA 0.220 58.377 58.200 -0.072 0.000 0.934 692 S CB -0.157 62.998 63.200 -0.074 0.000 0.771 692 S HN 0.343 nan 8.310 nan 0.000 0.522 693 E N 1.911 122.087 120.200 -0.040 0.000 2.070 693 E HA 0.107 4.457 4.350 -0.000 0.000 0.282 693 E C -1.815 174.786 176.600 0.001 0.000 1.104 693 E CA -2.206 54.182 56.400 -0.019 0.000 0.876 693 E CB 0.762 30.451 29.700 -0.018 0.000 1.055 693 E HN -0.003 nan 8.360 nan 0.000 0.401 694 P HA -0.225 nan 4.420 nan 0.000 0.219 694 P C -0.116 177.201 177.300 0.028 0.000 1.159 694 P CA 1.476 64.583 63.100 0.011 0.000 0.944 694 P CB 0.244 31.948 31.700 0.007 0.000 0.792 695 E N -1.144 119.072 120.200 0.028 0.000 2.511 695 E HA 0.124 4.474 4.350 -0.000 0.000 0.214 695 E C -0.236 176.394 176.600 0.050 0.000 1.062 695 E CA -0.212 56.210 56.400 0.037 0.000 1.213 695 E CB -0.542 29.168 29.700 0.016 0.000 1.214 695 E HN 0.185 nan 8.360 nan 0.000 0.441 696 S N -0.405 115.336 115.700 0.069 0.000 2.576 696 S HA 0.034 4.504 4.470 -0.000 0.000 0.276 696 S C 1.204 175.887 174.600 0.139 0.000 1.339 696 S CA -0.650 57.605 58.200 0.091 0.000 1.039 696 S CB 1.052 64.313 63.200 0.103 0.000 0.902 696 S HN 0.281 nan 8.310 nan 0.000 0.516 697 L N 2.585 123.887 121.223 0.131 0.000 2.083 697 L HA -0.018 4.322 4.340 -0.000 0.000 0.209 697 L C 2.035 179.043 176.870 0.231 0.000 1.083 697 L CA 1.831 56.772 54.840 0.167 0.000 0.752 697 L CB -1.451 40.680 42.059 0.121 0.000 0.899 697 L HN 0.914 nan 8.230 nan 0.000 0.433 698 Y N 0.076 120.429 120.300 0.088 0.000 2.081 698 Y HA -0.336 4.214 4.550 -0.000 0.000 0.280 698 Y C 2.683 178.652 175.900 0.115 0.000 1.163 698 Y CA 2.265 60.414 58.100 0.083 0.000 1.135 698 Y CB -0.543 37.931 38.460 0.025 0.000 0.970 698 Y HN 0.285 nan 8.280 nan 0.000 0.498 699 S N -0.752 115.061 115.700 0.187 0.000 2.383 699 S HA -0.265 4.205 4.470 -0.000 0.000 0.229 699 S C 1.719 176.402 174.600 0.138 0.000 1.030 699 S CA 1.472 59.744 58.200 0.121 0.000 1.002 699 S CB -0.882 62.389 63.200 0.118 0.000 0.829 699 S HN 0.690 nan 8.310 nan 0.000 0.467 700 Y N 2.145 122.471 120.300 0.043 0.000 2.181 700 Y HA -0.049 4.501 4.550 -0.000 0.000 0.288 700 Y C 1.862 177.762 175.900 -0.000 0.000 1.146 700 Y CA 1.211 59.327 58.100 0.027 0.000 1.164 700 Y CB -0.418 38.055 38.460 0.023 0.000 0.982 700 Y HN 0.136 nan 8.280 nan 0.000 0.515 701 L N -1.210 119.990 121.223 -0.038 0.000 2.093 701 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 701 L C 2.318 179.063 176.870 -0.207 0.000 1.085 701 L CA 1.649 56.398 54.840 -0.153 0.000 0.755 701 L CB -0.880 41.145 42.059 -0.058 0.000 0.904 701 L HN 0.319 nan 8.230 nan 0.000 0.435 702 Y N 1.052 121.146 120.300 -0.344 0.000 2.097 702 Y HA -0.352 4.198 4.550 -0.000 0.000 0.282 702 Y C 2.760 178.540 175.900 -0.201 0.000 1.152 702 Y CA 1.885 59.807 58.100 -0.295 0.000 1.136 702 Y CB -0.136 38.141 38.460 -0.306 0.000 0.975 702 Y HN 0.178 nan 8.280 nan 0.000 0.498 703 Q N 0.053 119.767 119.800 -0.143 0.000 2.061 703 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 703 Q C 2.382 178.203 176.000 -0.298 0.000 0.984 703 Q CA 2.016 57.694 55.803 -0.209 0.000 0.846 703 Q CB -0.359 28.306 28.738 -0.122 0.000 0.902 703 Q HN 0.535 nan 8.270 nan 0.000 0.421 704 L N 0.456 121.450 121.223 -0.382 0.000 2.079 704 L 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nan 8.370 nan 0.000 0.683