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 1e2v_1_C DATA FIRST_RESID 601 DATA SEQUENCE YPVFAQQNYA NPREANGRIV CANCHLAQKA VEIEVPQAVL PDTVFEAVIE DATA SEQUENCE LPYDKQVKQV LANGKKGDLN VGMVLILPEG FELAPPDRVP AEIKEKVGNL DATA SEQUENCE YYQPYSPEQK NILVVGPVPG KKYSEMVVPI LSPDPAKNKN VSYLKYPIYF DATA SEQUENCE GGQRGRGQVY PDGKKSNNTI YNASAAGKIV AITALSEKKG GFEVSIEKAN DATA SEQUENCE GEVVVDKIPA GPDLIVKEGQ TVQADQPLTN NPNVGGFGQA ETEIVLQNPA DATA SEQUENCE R 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 601 Y HA 0.000 nan 4.550 nan 0.000 0.201 601 Y C 0.000 175.823 175.900 -0.128 0.000 1.272 601 Y CA 0.000 57.929 58.100 -0.285 0.000 1.940 601 Y CB 0.000 38.109 38.460 -0.586 0.000 1.050 602 P HA -0.158 nan 4.420 nan 0.000 0.218 602 P C 1.645 178.977 177.300 0.053 0.000 1.148 602 P CA 1.560 64.702 63.100 0.070 0.000 0.822 602 P CB 0.415 32.148 31.700 0.054 0.000 0.784 603 V N -1.500 118.428 119.914 0.023 0.000 2.626 603 V HA -0.212 3.908 4.120 -0.000 0.000 0.252 603 V C 1.815 178.041 176.094 0.220 0.000 1.067 603 V CA 1.667 63.986 62.300 0.032 0.000 1.081 603 V CB -1.140 30.666 31.823 -0.027 0.000 0.686 603 V HN -0.071 nan 8.190 nan 0.000 0.468 604 F N 0.973 121.016 119.950 0.155 0.000 2.186 604 F HA 0.030 4.557 4.527 -0.000 0.000 0.299 604 F C 2.480 178.383 175.800 0.173 0.000 1.090 604 F CA 0.938 59.034 58.000 0.159 0.000 1.307 604 F CB -1.539 37.562 39.000 0.167 0.000 1.019 604 F HN 0.274 nan 8.300 nan 0.000 0.489 605 A N -0.281 122.755 122.820 0.361 0.000 1.873 605 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 605 A C 2.163 179.939 177.584 0.321 0.000 1.186 605 A CA 1.404 53.660 52.037 0.364 0.000 0.616 605 A CB -0.855 18.302 19.000 0.262 0.000 0.823 605 A HN 0.394 nan 8.150 nan 0.000 0.442 606 Q N -0.504 119.295 119.800 -0.000 0.000 2.096 606 Q HA -0.215 4.124 4.340 -0.000 0.000 0.204 606 Q C 1.965 177.949 176.000 -0.026 0.000 0.982 606 Q CA 1.757 57.375 55.803 -0.309 0.000 0.850 606 Q CB -0.174 28.290 28.738 -0.455 0.000 0.901 606 Q HN 0.758 nan 8.270 nan 0.000 0.422 607 Q N -0.606 119.234 119.800 0.067 0.000 2.403 607 Q HA 0.065 4.404 4.340 -0.000 0.000 0.203 607 Q C 0.681 176.709 176.000 0.047 0.000 0.932 607 Q CA 0.268 56.110 55.803 0.066 0.000 0.945 607 Q CB 0.492 29.285 28.738 0.092 0.000 1.045 607 Q HN 0.368 nan 8.270 nan 0.000 0.511 608 N N -0.907 117.840 118.700 0.079 0.000 2.168 608 N HA 0.077 4.817 4.740 -0.000 0.000 0.216 608 N C -0.974 174.324 175.510 -0.352 0.000 1.259 608 N CA 0.277 53.252 53.050 -0.125 0.000 0.902 608 N CB 1.041 39.440 38.487 -0.148 0.000 1.079 608 N HN 0.085 nan 8.380 nan 0.000 0.507 609 Y N 0.036 120.408 120.300 0.120 0.000 2.331 609 Y HA 0.472 5.022 4.550 -0.000 0.000 0.326 609 Y C 0.820 176.845 175.900 0.207 0.000 1.020 609 Y CA -0.872 57.307 58.100 0.132 0.000 1.136 609 Y CB 1.578 40.112 38.460 0.124 0.000 1.157 609 Y HN -0.120 nan 8.280 nan 0.000 0.444 610 A N 2.238 125.204 122.820 0.243 0.000 1.933 610 A HA -0.152 4.167 4.320 -0.000 0.000 0.218 610 A C 0.840 178.535 177.584 0.184 0.000 1.175 610 A CA 1.534 53.701 52.037 0.217 0.000 0.628 610 A CB -0.135 18.935 19.000 0.117 0.000 0.814 610 A HN 0.595 nan 8.150 nan 0.000 0.444 611 N N -0.757 118.005 118.700 0.104 0.000 2.399 611 N HA 0.285 5.025 4.740 -0.000 0.000 0.280 611 N C -2.388 173.065 175.510 -0.095 0.000 1.008 611 N CA -1.976 51.039 53.050 -0.058 0.000 0.894 611 N CB 2.014 40.484 38.487 -0.028 0.000 1.273 611 N HN -0.012 nan 8.380 nan 0.000 0.486 612 P HA -0.007 nan 4.420 nan 0.000 0.233 612 P C -0.126 177.068 177.300 -0.177 0.000 1.167 612 P CA 0.507 63.459 63.100 -0.247 0.000 0.770 612 P CB 0.768 32.214 31.700 -0.424 0.000 0.837 613 R N 0.650 121.053 120.500 -0.163 0.000 2.480 613 R HA 0.292 4.632 4.340 -0.000 0.000 0.306 613 R C -0.377 175.849 176.300 -0.124 0.000 0.958 613 R CA -0.528 55.482 56.100 -0.149 0.000 0.861 613 R CB 1.449 31.635 30.300 -0.190 0.000 1.171 613 R HN -0.100 nan 8.270 nan 0.000 0.445 614 E N 1.967 122.102 120.200 -0.109 0.000 2.374 614 E HA 0.164 4.514 4.350 -0.000 0.000 0.260 614 E C 0.778 177.321 176.600 -0.096 0.000 1.101 614 E CA 0.167 56.521 56.400 -0.075 0.000 0.907 614 E CB 1.128 30.796 29.700 -0.054 0.000 1.014 614 E HN 0.769 nan 8.360 nan 0.000 0.427 615 A N 2.849 125.630 122.820 -0.065 0.000 1.948 615 A HA -0.259 4.060 4.320 -0.000 0.000 0.220 615 A C 1.708 179.247 177.584 -0.075 0.000 1.177 615 A CA 2.089 54.088 52.037 -0.064 0.000 0.636 615 A CB -0.790 18.190 19.000 -0.034 0.000 0.815 615 A HN 0.804 nan 8.150 nan 0.000 0.449 616 N N -1.450 117.212 118.700 -0.063 0.000 2.512 616 N HA 0.116 4.856 4.740 -0.000 0.000 0.183 616 N C 1.184 176.644 175.510 -0.083 0.000 1.073 616 N CA 1.585 54.601 53.050 -0.057 0.000 0.911 616 N CB -0.025 38.440 38.487 -0.037 0.000 0.964 616 N HN 0.776 nan 8.380 nan 0.000 0.447 617 G N 0.978 109.701 108.800 -0.128 0.000 2.316 617 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.203 617 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.203 617 G C 0.084 174.908 174.900 -0.127 0.000 0.999 617 G CA -0.068 44.925 45.100 -0.178 0.000 0.649 617 G HN 0.530 nan 8.290 nan 0.000 0.489 618 R N 1.110 121.565 120.500 -0.074 0.000 2.538 618 R HA 0.395 4.735 4.340 -0.000 0.000 0.282 618 R C -0.056 176.216 176.300 -0.046 0.000 1.009 618 R CA 0.125 56.205 56.100 -0.034 0.000 1.063 618 R CB -0.040 30.245 30.300 -0.025 0.000 0.945 618 R HN 0.315 nan 8.270 nan 0.000 0.414 619 I N 5.887 126.471 120.570 0.024 0.000 2.359 619 I HA 0.005 4.175 4.170 -0.000 0.000 0.294 619 I C 1.752 177.791 176.117 -0.130 0.000 0.987 619 I CA -0.596 60.702 61.300 -0.004 0.000 1.225 619 I CB 1.970 40.066 38.000 0.159 0.000 1.366 619 I HN 0.656 nan 8.210 nan 0.000 0.466 620 V N 2.479 122.225 119.914 -0.280 0.000 2.636 620 V HA -0.286 3.834 4.120 -0.000 0.000 0.258 620 V C 1.956 177.742 176.094 -0.514 0.000 1.092 620 V CA 1.631 63.619 62.300 -0.520 0.000 1.110 620 V CB -1.448 29.806 31.823 -0.949 0.000 0.685 620 V HN 0.979 nan 8.190 nan 0.000 0.481 621 C N 1.173 120.129 119.300 -0.574 0.000 2.411 621 C HA 0.062 4.522 4.460 -0.000 0.000 0.279 621 C C 3.243 177.852 174.990 -0.636 0.000 1.288 621 C CA 0.852 59.449 59.018 -0.702 0.000 1.764 621 C CB -1.887 25.025 27.740 -1.380 0.000 1.974 621 C HN 0.750 nan 8.230 nan 0.000 0.498 622 A N 1.402 123.849 122.820 -0.622 0.000 2.131 622 A HA -0.163 4.156 4.320 -0.000 0.000 0.220 622 A C 1.857 179.365 177.584 -0.127 0.000 1.158 622 A CA 1.452 53.369 52.037 -0.199 0.000 0.665 622 A CB -0.520 18.508 19.000 0.046 0.000 0.795 622 A HN 0.707 nan 8.150 nan 0.000 0.460 623 N N -0.831 117.765 118.700 -0.173 0.000 2.459 623 N HA -0.078 4.662 4.740 -0.000 0.000 0.181 623 N C 1.014 176.460 175.510 -0.107 0.000 1.046 623 N CA 1.515 54.503 53.050 -0.102 0.000 0.904 623 N CB -0.181 38.267 38.487 -0.065 0.000 0.964 623 N HN 0.597 nan 8.380 nan 0.000 0.444 624 C N -1.641 117.558 119.300 -0.169 0.000 3.836 624 C HA 0.211 4.670 4.460 -0.000 0.000 0.470 624 C C 0.416 175.170 174.990 -0.393 0.000 1.496 624 C CA -0.524 58.333 59.018 -0.267 0.000 2.135 624 C CB -0.064 27.488 27.740 -0.314 0.000 3.162 624 C HN 0.313 nan 8.230 nan 0.000 0.666 625 H N 2.251 121.222 119.070 -0.165 0.000 2.741 625 H HA 0.308 4.864 4.556 -0.000 0.000 0.261 625 H C 0.789 176.087 175.328 -0.050 0.000 1.365 625 H CA 0.139 56.116 56.048 -0.119 0.000 1.266 625 H CB 0.444 30.116 29.762 -0.151 0.000 1.485 625 H HN 0.429 nan 8.280 nan 0.000 0.529 626 L N 0.825 122.052 121.223 0.006 0.000 2.552 626 L HA 0.133 4.473 4.340 -0.000 0.000 0.227 626 L C 1.364 178.263 176.870 0.049 0.000 1.146 626 L CA 0.160 55.010 54.840 0.017 0.000 0.858 626 L CB -0.035 42.009 42.059 -0.025 0.000 0.969 626 L HN 0.330 nan 8.230 nan 0.000 0.451 627 A N 0.397 123.260 122.820 0.072 0.000 2.310 627 A HA 0.496 4.816 4.320 -0.000 0.000 0.299 627 A C -0.239 177.396 177.584 0.085 0.000 1.147 627 A CA -0.368 51.708 52.037 0.065 0.000 0.818 627 A CB 0.489 19.523 19.000 0.056 0.000 1.096 627 A HN 0.260 nan 8.150 nan 0.000 0.495 628 Q N 1.139 120.972 119.800 0.055 0.000 2.290 628 Q HA 0.497 4.836 4.340 -0.000 0.000 0.259 628 Q C -1.029 174.979 176.000 0.015 0.000 0.941 628 Q CA -0.155 55.668 55.803 0.033 0.000 0.912 628 Q CB 1.718 30.466 28.738 0.017 0.000 1.244 628 Q HN 0.587 nan 8.270 nan 0.000 0.441 629 K N 1.110 121.503 120.400 -0.012 0.000 2.535 629 K HA 0.481 4.801 4.320 -0.000 0.000 0.250 629 K C -1.134 175.443 176.600 -0.039 0.000 0.948 629 K CA -0.541 55.743 56.287 -0.005 0.000 0.796 629 K CB 2.124 34.638 32.500 0.025 0.000 1.216 629 K HN 0.737 nan 8.250 nan 0.000 0.432 630 A N 2.105 124.916 122.820 -0.014 0.000 2.520 630 A HA 0.345 4.665 4.320 -0.000 0.000 0.235 630 A C 0.175 177.764 177.584 0.008 0.000 1.065 630 A CA -0.097 51.931 52.037 -0.016 0.000 0.764 630 A CB 0.030 19.033 19.000 0.006 0.000 1.002 630 A HN 0.518 nan 8.150 nan 0.000 0.502 631 V N -1.146 118.779 119.914 0.019 0.000 3.160 631 V HA 0.934 5.054 4.120 -0.000 0.000 0.310 631 V C -0.813 175.361 176.094 0.133 0.000 1.181 631 V CA -0.965 61.404 62.300 0.114 0.000 1.047 631 V CB 2.113 34.044 31.823 0.180 0.000 1.068 631 V HN 0.851 nan 8.190 nan 0.000 0.441 632 E N 1.045 121.337 120.200 0.153 0.000 2.383 632 E HA 0.681 5.031 4.350 -0.000 0.000 0.275 632 E C -1.449 175.127 176.600 -0.040 0.000 0.918 632 E CA -0.371 56.069 56.400 0.065 0.000 0.764 632 E CB 3.186 32.901 29.700 0.026 0.000 1.252 632 E HN 0.952 nan 8.360 nan 0.000 0.449 633 I N 0.385 120.909 120.570 -0.075 0.000 2.656 633 I HA 0.344 4.514 4.170 -0.000 0.000 0.292 633 I C -1.458 174.597 176.117 -0.104 0.000 1.144 633 I CA -0.432 60.746 61.300 -0.202 0.000 1.038 633 I CB 2.016 39.856 38.000 -0.267 0.000 1.244 633 I HN 0.485 nan 8.210 nan 0.000 0.420 634 E N 6.883 127.022 120.200 -0.102 0.000 2.292 634 E HA 0.701 5.050 4.350 -0.000 0.000 0.272 634 E C -1.889 174.698 176.600 -0.022 0.000 0.881 634 E CA -0.674 55.697 56.400 -0.049 0.000 0.754 634 E CB 2.575 32.255 29.700 -0.033 0.000 1.201 634 E HN 0.510 nan 8.360 nan 0.000 0.425 635 V N 0.329 120.243 119.914 0.000 0.000 3.159 635 V HA 0.668 4.788 4.120 -0.000 0.000 0.308 635 V C -2.737 173.359 176.094 0.002 0.000 1.190 635 V CA -2.184 60.150 62.300 0.056 0.000 1.037 635 V CB 0.985 32.862 31.823 0.090 0.000 1.060 635 V HN 0.605 nan 8.190 nan 0.000 0.437 636 P HA 0.240 nan 4.420 nan 0.000 0.269 636 P C 0.458 177.706 177.300 -0.088 0.000 1.217 636 P CA 0.008 63.083 63.100 -0.042 0.000 0.783 636 P CB 0.389 32.062 31.700 -0.045 0.000 0.898 637 Q N 0.297 120.059 119.800 -0.063 0.000 2.167 637 Q HA 0.055 4.395 4.340 -0.000 0.000 0.202 637 Q C 0.425 176.377 176.000 -0.080 0.000 0.970 637 Q CA 0.993 56.758 55.803 -0.064 0.000 0.855 637 Q CB 0.022 28.736 28.738 -0.041 0.000 0.911 637 Q HN 0.562 nan 8.270 nan 0.000 0.438 638 A N -0.245 122.524 122.820 -0.086 0.000 2.587 638 A HA 0.703 5.023 4.320 -0.000 0.000 0.293 638 A C -1.662 175.858 177.584 -0.107 0.000 1.087 638 A CA -0.570 51.419 52.037 -0.081 0.000 0.692 638 A CB 2.332 21.310 19.000 -0.037 0.000 1.291 638 A HN -0.011 nan 8.150 nan 0.000 0.407 639 V N 1.514 121.372 119.914 -0.093 0.000 3.048 639 V HA 0.567 4.686 4.120 -0.000 0.000 0.303 639 V C -1.236 174.863 176.094 0.007 0.000 1.214 639 V CA -0.631 61.621 62.300 -0.079 0.000 0.984 639 V CB 1.884 33.567 31.823 -0.234 0.000 1.054 639 V HN 0.938 nan 8.190 nan 0.000 0.430 640 L N 5.902 127.145 121.223 0.033 0.000 2.439 640 L HA 0.501 4.841 4.340 -0.000 0.000 0.261 640 L C -2.145 174.761 176.870 0.061 0.000 1.153 640 L CA -1.741 53.136 54.840 0.062 0.000 0.808 640 L CB 1.221 43.308 42.059 0.048 0.000 1.126 640 L HN 0.486 nan 8.230 nan 0.000 0.460 641 P HA -0.036 nan 4.420 nan 0.000 0.269 641 P C -0.417 176.883 177.300 0.001 0.000 1.217 641 P CA 0.114 63.225 63.100 0.019 0.000 0.783 641 P CB 0.294 32.029 31.700 0.058 0.000 0.898 642 D N -0.735 119.638 120.400 -0.045 0.000 2.701 642 D HA -0.160 4.480 4.640 -0.000 0.000 0.235 642 D C -0.986 175.316 176.300 0.004 0.000 1.155 642 D CA 1.193 55.174 54.000 -0.033 0.000 0.649 642 D CB -1.347 39.440 40.800 -0.023 0.000 1.050 642 D HN 0.219 nan 8.370 nan 0.000 0.425 643 T N -0.620 113.955 114.554 0.035 0.000 2.876 643 T HA 0.569 4.918 4.350 -0.000 0.000 0.289 643 T C -0.095 174.686 174.700 0.135 0.000 1.014 643 T CA -0.713 61.434 62.100 0.079 0.000 0.986 643 T CB 2.106 71.032 68.868 0.096 0.000 1.021 643 T HN -0.070 nan 8.240 nan 0.000 0.458 644 V N 4.567 124.537 119.914 0.093 0.000 2.406 644 V HA 0.568 4.687 4.120 -0.000 0.000 0.272 644 V C -0.452 175.724 176.094 0.137 0.000 1.043 644 V CA -0.476 61.853 62.300 0.049 0.000 0.915 644 V CB -0.318 31.499 31.823 -0.011 0.000 0.988 644 V HN 0.794 nan 8.190 nan 0.000 0.466 645 F N 2.136 122.090 119.950 0.007 0.000 2.593 645 F HA 0.808 5.335 4.527 -0.000 0.000 0.320 645 F C -0.212 175.584 175.800 -0.007 0.000 1.060 645 F CA -1.400 56.605 58.000 0.009 0.000 0.940 645 F CB 1.293 40.309 39.000 0.026 0.000 1.268 645 F HN 0.433 nan 8.300 nan 0.000 0.475 646 E N 1.262 121.528 120.200 0.110 0.000 2.216 646 E HA 0.629 4.979 4.350 -0.000 0.000 0.279 646 E C -1.040 175.587 176.600 0.046 0.000 0.997 646 E CA -1.186 55.207 56.400 -0.011 0.000 0.817 646 E CB 1.834 31.544 29.700 0.017 0.000 1.096 646 E HN 0.831 nan 8.360 nan 0.000 0.393 647 A N 2.887 125.662 122.820 -0.075 0.000 2.258 647 A HA 0.415 4.735 4.320 -0.000 0.000 0.316 647 A C -0.513 177.008 177.584 -0.106 0.000 1.279 647 A CA -0.678 51.320 52.037 -0.066 0.000 0.876 647 A CB 0.646 19.561 19.000 -0.141 0.000 1.170 647 A HN 0.404 nan 8.150 nan 0.000 0.520 648 V N 5.239 125.101 119.914 -0.087 0.000 2.333 648 V HA 0.354 4.474 4.120 -0.000 0.000 0.274 648 V C 0.106 176.102 176.094 -0.164 0.000 1.028 648 V CA -0.170 62.079 62.300 -0.085 0.000 0.851 648 V CB 0.451 32.251 31.823 -0.038 0.000 1.000 648 V HN 0.755 nan 8.190 nan 0.000 0.456 649 I N 1.498 121.947 120.570 -0.203 0.000 2.460 649 I HA 0.760 4.930 4.170 -0.000 0.000 0.298 649 I C -0.402 175.653 176.117 -0.104 0.000 0.989 649 I CA -0.591 60.500 61.300 -0.348 0.000 1.173 649 I CB 1.959 39.550 38.000 -0.682 0.000 1.338 649 I HN 0.337 nan 8.210 nan 0.000 0.456 650 E N 6.811 126.986 120.200 -0.041 0.000 2.176 650 E HA 0.501 4.851 4.350 -0.000 0.000 0.267 650 E C -0.854 175.852 176.600 0.177 0.000 0.893 650 E CA -0.522 55.923 56.400 0.075 0.000 0.761 650 E CB 2.847 32.578 29.700 0.051 0.000 1.133 650 E HN 0.667 nan 8.360 nan 0.000 0.409 651 L N 4.103 125.443 121.223 0.195 0.000 2.732 651 L HA 0.258 4.598 4.340 -0.000 0.000 0.246 651 L C -2.209 174.811 176.870 0.251 0.000 1.407 651 L CA -1.611 53.361 54.840 0.221 0.000 0.861 651 L CB 0.967 43.168 42.059 0.237 0.000 1.161 651 L HN 0.093 nan 8.230 nan 0.000 0.510 652 P HA 0.165 nan 4.420 nan 0.000 0.271 652 P C -1.294 176.173 177.300 0.277 0.000 1.218 652 P CA 0.354 63.558 63.100 0.172 0.000 0.780 652 P CB 0.999 32.751 31.700 0.086 0.000 0.901 653 Y N -1.781 118.539 120.300 0.034 0.000 2.687 653 Y HA 0.327 4.877 4.550 -0.000 0.000 0.338 653 Y C -1.380 174.536 175.900 0.027 0.000 1.189 653 Y CA -1.426 56.693 58.100 0.031 0.000 1.097 653 Y CB 0.039 38.521 38.460 0.036 0.000 1.342 653 Y HN 0.168 nan 8.280 nan 0.000 0.461 654 D N 2.418 122.821 120.400 0.004 0.000 2.348 654 D HA 0.140 4.779 4.640 -0.000 0.000 0.259 654 D C 0.269 176.470 176.300 -0.164 0.000 1.296 654 D CA 0.166 54.112 54.000 -0.091 0.000 0.931 654 D CB 1.011 41.822 40.800 0.019 0.000 1.067 654 D HN 0.729 nan 8.370 nan 0.000 0.503 655 K N 2.162 122.332 120.400 -0.384 0.000 2.515 655 K HA -0.083 4.237 4.320 -0.000 0.000 0.196 655 K C 1.331 177.904 176.600 -0.044 0.000 1.038 655 K CA 0.536 56.656 56.287 -0.279 0.000 0.967 655 K CB 0.426 32.738 32.500 -0.313 0.000 0.780 655 K HN 0.380 nan 8.250 nan 0.000 0.483 656 Q N 0.001 119.783 119.800 -0.031 0.000 2.398 656 Q HA 0.055 4.395 4.340 -0.000 0.000 0.204 656 Q C 0.232 176.255 176.000 0.038 0.000 0.932 656 Q CA 0.412 56.218 55.803 0.005 0.000 0.916 656 Q CB 0.481 29.216 28.738 -0.006 0.000 1.024 656 Q HN 0.030 nan 8.270 nan 0.000 0.504 657 V N 2.548 122.501 119.914 0.065 0.000 2.406 657 V HA 0.149 4.269 4.120 -0.000 0.000 0.272 657 V C 0.387 176.544 176.094 0.106 0.000 1.043 657 V CA -0.352 61.996 62.300 0.081 0.000 0.915 657 V CB 1.045 32.921 31.823 0.089 0.000 0.988 657 V HN 0.030 nan 8.190 nan 0.000 0.466 658 K N 4.213 124.661 120.400 0.080 0.000 2.126 658 K HA 0.453 4.772 4.320 -0.000 0.000 0.257 658 K C 0.007 176.651 176.600 0.072 0.000 1.007 658 K CA -0.510 55.824 56.287 0.080 0.000 0.928 658 K CB 1.020 33.556 32.500 0.061 0.000 1.013 658 K HN 0.845 nan 8.250 nan 0.000 0.473 659 Q N -0.453 119.386 119.800 0.066 0.000 2.297 659 Q HA 0.416 4.756 4.340 -0.000 0.000 0.269 659 Q C -0.839 175.191 176.000 0.050 0.000 1.051 659 Q CA -1.019 54.816 55.803 0.053 0.000 0.869 659 Q CB 1.327 30.089 28.738 0.040 0.000 1.346 659 Q HN 0.203 nan 8.270 nan 0.000 0.457 660 V N 2.792 122.736 119.914 0.049 0.000 2.521 660 V HA 0.123 4.243 4.120 -0.000 0.000 0.286 660 V C 0.273 176.398 176.094 0.053 0.000 1.034 660 V CA -0.043 62.288 62.300 0.051 0.000 1.045 660 V CB 0.187 32.044 31.823 0.057 0.000 0.974 660 V HN 0.611 nan 8.190 nan 0.000 0.480 661 L N 3.909 125.164 121.223 0.053 0.000 2.400 661 L HA 0.484 4.824 4.340 -0.000 0.000 0.264 661 L C 1.723 178.634 176.870 0.069 0.000 1.061 661 L CA -0.375 54.501 54.840 0.060 0.000 0.799 661 L CB 0.847 42.939 42.059 0.055 0.000 1.240 661 L HN 0.684 nan 8.230 nan 0.000 0.461 662 A N 1.094 123.965 122.820 0.085 0.000 1.978 662 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 662 A C 1.613 179.239 177.584 0.071 0.000 1.170 662 A CA 2.012 54.110 52.037 0.101 0.000 0.636 662 A CB -0.867 18.210 19.000 0.129 0.000 0.810 662 A HN 0.935 nan 8.150 nan 0.000 0.448 663 N N -1.345 117.387 118.700 0.054 0.000 2.521 663 N HA 0.244 4.983 4.740 -0.000 0.000 0.188 663 N C 1.054 176.576 175.510 0.020 0.000 1.146 663 N CA 1.385 54.454 53.050 0.033 0.000 0.893 663 N CB -0.287 38.217 38.487 0.028 0.000 0.975 663 N HN 0.789 nan 8.380 nan 0.000 0.451 664 G N -0.831 107.986 108.800 0.028 0.000 2.213 664 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.236 664 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.236 664 G C 0.079 174.991 174.900 0.021 0.000 0.991 664 G CA 0.288 45.398 45.100 0.017 0.000 0.629 664 G HN 0.494 nan 8.290 nan 0.000 0.517 665 K N 0.118 120.532 120.400 0.024 0.000 2.155 665 K HA 0.588 4.908 4.320 -0.000 0.000 0.237 665 K C 0.130 176.751 176.600 0.034 0.000 1.040 665 K CA -0.459 55.843 56.287 0.025 0.000 0.912 665 K CB 0.425 32.939 32.500 0.023 0.000 1.137 665 K HN -0.051 nan 8.250 nan 0.000 0.498 666 K N 0.493 120.914 120.400 0.035 0.000 2.164 666 K HA 0.527 4.846 4.320 -0.000 0.000 0.258 666 K C -0.091 176.535 176.600 0.043 0.000 0.951 666 K CA -0.503 55.808 56.287 0.041 0.000 0.844 666 K CB 1.780 34.304 32.500 0.040 0.000 1.099 666 K HN 0.884 nan 8.250 nan 0.000 0.435 667 G N 1.089 109.919 108.800 0.049 0.000 2.619 667 G HA2 0.244 4.204 3.960 -0.000 0.000 0.305 667 G HA3 0.244 4.204 3.960 -0.000 0.000 0.305 667 G C -1.330 173.609 174.900 0.065 0.000 1.330 667 G CA -0.630 44.502 45.100 0.053 0.000 0.789 667 G HN 0.389 nan 8.290 nan 0.000 0.487 668 D N -0.462 119.980 120.400 0.069 0.000 2.360 668 D HA 0.438 5.078 4.640 -0.000 0.000 0.242 668 D C -0.133 176.213 176.300 0.077 0.000 1.184 668 D CA 0.218 54.273 54.000 0.091 0.000 0.930 668 D CB 1.459 42.314 40.800 0.091 0.000 1.161 668 D HN 0.047 nan 8.370 nan 0.000 0.447 669 L N 1.817 123.089 121.223 0.081 0.000 2.334 669 L HA 0.293 4.633 4.340 -0.000 0.000 0.275 669 L C 0.540 177.409 176.870 -0.002 0.000 1.036 669 L CA -0.578 54.252 54.840 -0.017 0.000 0.807 669 L CB 0.864 42.796 42.059 -0.212 0.000 1.231 669 L HN 0.147 nan 8.230 nan 0.000 0.438 670 N N 0.228 118.921 118.700 -0.012 0.000 2.404 670 N HA 0.758 5.498 4.740 -0.000 0.000 0.297 670 N C -0.968 174.532 175.510 -0.017 0.000 1.163 670 N CA -0.400 52.669 53.050 0.032 0.000 0.864 670 N CB 2.539 41.067 38.487 0.068 0.000 1.247 670 N HN 0.387 nan 8.380 nan 0.000 0.510 671 V N -2.901 117.033 119.914 0.033 0.000 3.141 671 V HA 1.058 5.177 4.120 -0.000 0.000 0.312 671 V C 0.144 176.262 176.094 0.040 0.000 1.157 671 V CA -0.700 61.609 62.300 0.015 0.000 1.041 671 V CB 1.537 33.399 31.823 0.065 0.000 1.071 671 V HN 0.741 nan 8.190 nan 0.000 0.441 672 G N 1.311 110.132 108.800 0.034 0.000 2.608 672 G HA2 0.832 4.792 3.960 -0.000 0.000 0.291 672 G HA3 0.832 4.792 3.960 -0.000 0.000 0.291 672 G C -1.335 173.617 174.900 0.086 0.000 1.425 672 G CA -0.293 44.839 45.100 0.054 0.000 0.787 672 G HN 1.894 nan 8.290 nan 0.000 0.484 673 M N -1.213 118.462 119.600 0.125 0.000 2.833 673 M HA 0.838 5.317 4.480 -0.000 0.000 0.270 673 M C -1.978 174.421 176.300 0.164 0.000 1.209 673 M CA -1.121 54.266 55.300 0.146 0.000 0.826 673 M CB 1.691 34.501 32.600 0.351 0.000 1.657 673 M HN 1.252 nan 8.290 nan 0.000 0.492 674 V N 1.666 121.662 119.914 0.137 0.000 2.686 674 V HA 0.860 4.980 4.120 -0.000 0.000 0.306 674 V C -2.251 173.963 176.094 0.201 0.000 1.065 674 V CA -0.650 61.751 62.300 0.168 0.000 0.894 674 V CB 2.029 33.936 31.823 0.140 0.000 1.004 674 V HN 1.054 nan 8.190 nan 0.000 0.424 675 L N 7.682 129.029 121.223 0.206 0.000 2.343 675 L HA 0.711 5.051 4.340 -0.000 0.000 0.278 675 L C -0.962 175.980 176.870 0.122 0.000 0.996 675 L CA 0.016 54.981 54.840 0.209 0.000 0.831 675 L CB 1.517 43.661 42.059 0.142 0.000 1.232 675 L HN 0.633 nan 8.230 nan 0.000 0.413 676 I N 6.369 127.021 120.570 0.138 0.000 2.306 676 I HA 0.371 4.541 4.170 -0.000 0.000 0.288 676 I C -0.259 175.886 176.117 0.048 0.000 1.036 676 I CA 0.130 61.498 61.300 0.114 0.000 1.221 676 I CB 0.833 38.961 38.000 0.212 0.000 1.385 676 I HN 0.458 nan 8.210 nan 0.000 0.472 677 L N 7.468 128.687 121.223 -0.007 0.000 2.358 677 L HA 0.638 4.978 4.340 -0.000 0.000 0.268 677 L C -2.232 174.564 176.870 -0.123 0.000 1.032 677 L CA -2.005 52.767 54.840 -0.114 0.000 0.805 677 L CB 0.853 42.881 42.059 -0.052 0.000 1.253 677 L HN 0.274 nan 8.230 nan 0.000 0.452 678 P HA 0.089 nan 4.420 nan 0.000 0.272 678 P C -0.885 176.404 177.300 -0.020 0.000 1.230 678 P CA -0.487 62.474 63.100 -0.232 0.000 0.788 678 P CB 0.466 31.789 31.700 -0.629 0.000 0.949 679 E N 0.616 120.819 120.200 0.006 0.000 2.534 679 E HA 0.233 4.583 4.350 -0.000 0.000 0.264 679 E C 1.548 178.196 176.600 0.079 0.000 0.981 679 E CA 2.133 58.559 56.400 0.044 0.000 0.948 679 E CB -0.504 29.215 29.700 0.031 0.000 0.934 679 E HN 0.703 nan 8.360 nan 0.000 0.459 680 G N 2.017 110.846 108.800 0.048 0.000 2.383 680 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.229 680 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.229 680 G C 0.066 174.930 174.900 -0.060 0.000 1.089 680 G CA -0.078 45.003 45.100 -0.032 0.000 0.640 680 G HN 0.378 nan 8.290 nan 0.000 0.510 681 F N 2.610 122.498 119.950 -0.102 0.000 2.456 681 F HA 0.653 5.180 4.527 -0.000 0.000 0.358 681 F C 0.915 176.675 175.800 -0.066 0.000 1.095 681 F CA 0.105 58.065 58.000 -0.066 0.000 1.216 681 F CB 0.943 39.915 39.000 -0.047 0.000 1.125 681 F HN 0.245 nan 8.300 nan 0.000 0.549 682 E N 1.275 121.506 120.200 0.051 0.000 2.456 682 E HA 0.396 4.746 4.350 -0.000 0.000 0.276 682 E C -1.609 174.954 176.600 -0.061 0.000 0.981 682 E CA -1.439 54.959 56.400 -0.004 0.000 0.814 682 E CB 2.297 31.984 29.700 -0.022 0.000 1.382 682 E HN 0.362 nan 8.360 nan 0.000 0.459 683 L N 1.636 122.815 121.223 -0.074 0.000 2.490 683 L HA 0.274 4.614 4.340 -0.000 0.000 0.274 683 L C -0.437 176.377 176.870 -0.093 0.000 1.201 683 L CA 0.347 55.122 54.840 -0.109 0.000 0.869 683 L CB 0.360 42.372 42.059 -0.078 0.000 1.123 683 L HN 0.602 nan 8.230 nan 0.000 0.484 684 A N 6.656 129.407 122.820 -0.114 0.000 2.488 684 A HA 0.476 4.796 4.320 -0.000 0.000 0.249 684 A C -2.241 175.316 177.584 -0.045 0.000 1.083 684 A CA -1.061 50.925 52.037 -0.085 0.000 0.768 684 A CB -0.806 18.135 19.000 -0.098 0.000 1.017 684 A HN 0.719 nan 8.150 nan 0.000 0.496 685 P HA 0.147 nan 4.420 nan 0.000 0.268 685 P C -1.943 175.355 177.300 -0.004 0.000 1.205 685 P CA -1.052 62.040 63.100 -0.015 0.000 0.771 685 P CB 0.272 31.964 31.700 -0.014 0.000 0.858 686 P HA -0.246 nan 4.420 nan 0.000 0.217 686 P C 0.729 178.037 177.300 0.012 0.000 1.151 686 P CA 1.637 64.748 63.100 0.018 0.000 0.849 686 P CB -0.274 31.444 31.700 0.029 0.000 0.787 687 D N -1.987 118.418 120.400 0.008 0.000 2.350 687 D HA -0.133 4.507 4.640 -0.000 0.000 0.216 687 D C 1.573 177.875 176.300 0.003 0.000 0.968 687 D CA 0.797 54.801 54.000 0.007 0.000 0.894 687 D CB -0.437 40.366 40.800 0.005 0.000 0.909 687 D HN 0.033 nan 8.370 nan 0.000 0.520 688 R N 0.075 120.574 120.500 -0.001 0.000 2.365 688 R HA 0.247 4.587 4.340 -0.000 0.000 0.223 688 R C -0.270 176.028 176.300 -0.004 0.000 0.899 688 R CA -0.070 56.027 56.100 -0.005 0.000 1.059 688 R CB 0.708 31.000 30.300 -0.013 0.000 1.086 688 R HN 0.170 nan 8.270 nan 0.000 0.522 689 V N 4.127 124.041 119.914 -0.001 0.000 2.385 689 V HA 0.239 4.359 4.120 -0.000 0.000 0.269 689 V C -2.154 173.947 176.094 0.011 0.000 1.043 689 V CA -1.957 60.344 62.300 0.002 0.000 0.906 689 V CB 1.300 33.127 31.823 0.007 0.000 0.995 689 V HN -0.056 nan 8.190 nan 0.000 0.467 690 P HA 0.086 nan 4.420 nan 0.000 0.267 690 P C 0.829 178.140 177.300 0.018 0.000 1.200 690 P CA 0.180 63.288 63.100 0.015 0.000 0.772 690 P CB 0.780 32.490 31.700 0.016 0.000 0.855 691 A N 2.971 125.802 122.820 0.018 0.000 1.903 691 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 691 A C 2.117 179.714 177.584 0.022 0.000 1.191 691 A CA 2.161 54.209 52.037 0.020 0.000 0.638 691 A CB -1.354 17.656 19.000 0.017 0.000 0.823 691 A HN 0.702 nan 8.150 nan 0.000 0.451 692 E N -0.552 119.660 120.200 0.021 0.000 2.160 692 E HA -0.181 4.168 4.350 -0.000 0.000 0.195 692 E C 1.760 178.377 176.600 0.027 0.000 0.991 692 E CA 1.296 57.709 56.400 0.023 0.000 0.810 692 E CB -0.120 29.592 29.700 0.020 0.000 0.742 692 E HN 0.559 nan 8.360 nan 0.000 0.466 693 I N 1.330 121.916 120.570 0.027 0.000 2.233 693 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 693 I C 2.210 178.351 176.117 0.041 0.000 1.093 693 I CA 1.198 62.516 61.300 0.030 0.000 1.380 693 I CB -1.025 36.988 38.000 0.021 0.000 1.067 693 I HN 0.103 nan 8.210 nan 0.000 0.413 694 K N 0.504 120.928 120.400 0.039 0.000 2.152 694 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 694 K C 1.961 178.592 176.600 0.053 0.000 1.048 694 K CA 0.985 57.301 56.287 0.048 0.000 0.933 694 K CB -0.017 32.507 32.500 0.040 0.000 0.721 694 K HN 0.275 nan 8.250 nan 0.000 0.447 695 E N 1.179 121.406 120.200 0.045 0.000 2.072 695 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 695 E C 1.816 178.450 176.600 0.057 0.000 0.985 695 E CA 1.230 57.657 56.400 0.045 0.000 0.801 695 E CB 0.072 29.792 29.700 0.034 0.000 0.750 695 E HN 0.278 nan 8.360 nan 0.000 0.452 696 K N 0.251 120.686 120.400 0.057 0.000 2.097 696 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 696 K C 2.228 178.888 176.600 0.101 0.000 1.050 696 K CA 0.980 57.307 56.287 0.067 0.000 0.938 696 K CB -0.041 32.492 32.500 0.055 0.000 0.718 696 K HN -0.045 nan 8.250 nan 0.000 0.442 697 V N 0.522 120.499 119.914 0.105 0.000 2.307 697 V HA -0.115 4.004 4.120 -0.000 0.000 0.245 697 V C 1.327 177.505 176.094 0.139 0.000 1.045 697 V CA 1.610 63.994 62.300 0.140 0.000 1.024 697 V CB -1.026 30.883 31.823 0.144 0.000 0.651 697 V HN 0.700 nan 8.190 nan 0.000 0.449 698 G N -0.042 108.829 108.800 0.118 0.000 2.660 698 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.215 698 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.215 698 G C -0.049 174.902 174.900 0.085 0.000 1.345 698 G CA 0.155 45.339 45.100 0.140 0.000 0.877 698 G HN 0.458 nan 8.290 nan 0.000 0.549 699 N N 0.207 118.970 118.700 0.104 0.000 2.652 699 N HA 0.305 5.044 4.740 -0.000 0.000 0.259 699 N C 0.552 176.030 175.510 -0.053 0.000 1.240 699 N CA 0.043 53.117 53.050 0.041 0.000 0.951 699 N CB -0.507 38.014 38.487 0.058 0.000 1.281 699 N HN 0.530 nan 8.380 nan 0.000 0.507 700 L N 0.780 121.903 121.223 -0.167 0.000 2.350 700 L HA 0.201 4.540 4.340 -0.000 0.000 0.275 700 L C -0.501 176.177 176.870 -0.319 0.000 1.099 700 L CA -0.715 53.876 54.840 -0.415 0.000 0.808 700 L CB 0.610 42.238 42.059 -0.718 0.000 1.149 700 L HN 0.222 nan 8.230 nan 0.000 0.442 701 Y N 3.500 123.538 120.300 -0.437 0.000 2.944 701 Y HA 0.330 4.879 4.550 -0.000 0.000 0.335 701 Y C -0.634 175.121 175.900 -0.243 0.000 1.075 701 Y CA -0.991 56.948 58.100 -0.268 0.000 1.240 701 Y CB -0.077 38.291 38.460 -0.152 0.000 1.167 701 Y HN 0.282 nan 8.280 nan 0.000 0.555 702 Y N 2.986 123.150 120.300 -0.227 0.000 2.526 702 Y HA 0.215 4.765 4.550 -0.000 0.000 0.330 702 Y C 0.490 176.182 175.900 -0.346 0.000 1.156 702 Y CA 0.229 58.205 58.100 -0.207 0.000 1.419 702 Y CB 0.467 38.841 38.460 -0.143 0.000 1.250 702 Y HN 0.432 nan 8.280 nan 0.000 0.540 703 Q N 5.327 125.094 119.800 -0.055 0.000 2.394 703 Q HA 0.404 4.744 4.340 -0.000 0.000 0.273 703 Q C -2.599 173.404 176.000 0.006 0.000 1.089 703 Q CA -2.458 53.282 55.803 -0.105 0.000 0.812 703 Q CB 2.561 31.254 28.738 -0.075 0.000 1.353 703 Q HN 0.353 nan 8.270 nan 0.000 0.438 704 P HA -0.070 nan 4.420 nan 0.000 0.275 704 P C -0.238 177.128 177.300 0.109 0.000 1.228 704 P CA 0.035 63.175 63.100 0.066 0.000 0.786 704 P CB 0.774 32.501 31.700 0.044 0.000 0.927 705 Y N 2.454 122.774 120.300 0.034 0.000 2.193 705 Y HA -0.186 4.364 4.550 -0.000 0.000 0.285 705 Y C 1.177 177.105 175.900 0.046 0.000 1.166 705 Y CA 2.271 60.399 58.100 0.047 0.000 1.181 705 Y CB 0.184 38.675 38.460 0.052 0.000 0.976 705 Y HN 0.571 nan 8.280 nan 0.000 0.520 706 S N -2.495 113.308 115.700 0.173 0.000 2.565 706 S HA 0.297 4.766 4.470 -0.000 0.000 0.269 706 S C -2.348 172.301 174.600 0.083 0.000 1.153 706 S CA -0.823 57.434 58.200 0.095 0.000 0.835 706 S CB 1.651 64.934 63.200 0.137 0.000 1.122 706 S HN -0.098 nan 8.310 nan 0.000 0.462 707 P HA -0.044 nan 4.420 nan 0.000 0.223 707 P C 0.400 177.728 177.300 0.047 0.000 1.144 707 P CA 1.318 64.444 63.100 0.043 0.000 0.783 707 P CB -0.015 31.705 31.700 0.032 0.000 0.771 708 E N -0.823 119.413 120.200 0.060 0.000 2.474 708 E HA 0.069 4.419 4.350 -0.000 0.000 0.195 708 E C 0.570 177.209 176.600 0.065 0.000 1.039 708 E CA 0.345 56.779 56.400 0.056 0.000 0.881 708 E CB 0.054 29.787 29.700 0.055 0.000 0.970 708 E HN 0.402 nan 8.360 nan 0.000 0.486 709 Q N -0.088 119.764 119.800 0.086 0.000 2.719 709 Q HA 0.254 4.594 4.340 -0.000 0.000 0.376 709 Q C 0.223 176.274 176.000 0.086 0.000 0.856 709 Q CA -0.095 55.762 55.803 0.090 0.000 1.038 709 Q CB 0.836 29.652 28.738 0.132 0.000 1.418 709 Q HN -0.010 nan 8.270 nan 0.000 0.395 710 K N 0.792 121.226 120.400 0.058 0.000 2.515 710 K HA -0.082 4.237 4.320 -0.000 0.000 0.196 710 K C 1.189 177.814 176.600 0.042 0.000 1.038 710 K CA 0.776 57.089 56.287 0.043 0.000 0.967 710 K CB 0.173 32.687 32.500 0.023 0.000 0.780 710 K HN 0.415 nan 8.250 nan 0.000 0.483 711 N N 0.754 119.484 118.700 0.050 0.000 2.398 711 N HA -0.026 4.714 4.740 -0.000 0.000 0.188 711 N C 0.114 175.651 175.510 0.045 0.000 1.122 711 N CA 0.264 53.346 53.050 0.053 0.000 0.866 711 N CB 0.263 38.784 38.487 0.057 0.000 0.970 711 N HN 0.109 nan 8.380 nan 0.000 0.462 712 I N 1.550 122.156 120.570 0.060 0.000 2.410 712 I HA 0.337 4.506 4.170 -0.000 0.000 0.286 712 I C -0.619 175.570 176.117 0.121 0.000 1.009 712 I CA -0.687 60.656 61.300 0.072 0.000 1.111 712 I CB 1.710 39.727 38.000 0.029 0.000 1.262 712 I HN -0.188 nan 8.210 nan 0.000 0.443 713 L N 7.078 128.363 121.223 0.102 0.000 2.334 713 L HA 0.781 5.121 4.340 -0.000 0.000 0.273 713 L C -0.273 176.702 176.870 0.174 0.000 1.013 713 L CA -1.026 53.881 54.840 0.111 0.000 0.816 713 L CB 2.017 44.086 42.059 0.017 0.000 1.278 713 L HN 0.390 nan 8.230 nan 0.000 0.431 714 V N 0.705 120.731 119.914 0.187 0.000 3.102 714 V HA 0.879 4.999 4.120 -0.000 0.000 0.312 714 V C -0.948 175.253 176.094 0.178 0.000 1.135 714 V CA -0.756 61.658 62.300 0.190 0.000 1.022 714 V CB 2.277 34.197 31.823 0.161 0.000 1.056 714 V HN 0.530 nan 8.190 nan 0.000 0.436 715 V N 0.868 120.869 119.914 0.145 0.000 3.147 715 V HA 0.963 5.083 4.120 -0.000 0.000 0.299 715 V C 0.064 176.176 176.094 0.030 0.000 1.302 715 V CA 0.822 63.156 62.300 0.057 0.000 1.015 715 V CB 1.696 33.531 31.823 0.021 0.000 1.086 715 V HN 2.678 nan 8.190 nan 0.000 0.437 716 G N 4.970 113.759 108.800 -0.019 0.000 2.497 716 G HA2 0.094 4.054 3.960 -0.000 0.000 0.686 716 G HA3 0.094 4.054 3.960 -0.000 0.000 0.686 716 G C -3.124 171.778 174.900 0.003 0.000 1.288 716 G CA -0.283 44.816 45.100 -0.001 0.000 0.899 716 G HN 0.905 nan 8.290 nan 0.000 0.608 717 P HA 0.545 nan 4.420 nan 0.000 0.276 717 P C 0.047 177.366 177.300 0.030 0.000 1.230 717 P CA 0.042 63.177 63.100 0.057 0.000 0.776 717 P CB 1.430 33.210 31.700 0.133 0.000 0.888 718 V N -0.235 119.710 119.914 0.052 0.000 3.078 718 V HA 0.593 4.713 4.120 -0.000 0.000 0.311 718 V C -2.973 173.234 176.094 0.190 0.000 1.138 718 V CA -3.327 59.031 62.300 0.096 0.000 1.007 718 V CB 1.477 33.292 31.823 -0.013 0.000 1.045 718 V HN 0.212 nan 8.190 nan 0.000 0.432 719 P HA 0.190 nan 4.420 nan 0.000 0.262 719 P C 0.994 178.436 177.300 0.237 0.000 1.199 719 P CA 0.776 63.996 63.100 0.200 0.000 0.763 719 P CB 0.800 32.585 31.700 0.142 0.000 0.790 720 G N 3.883 112.810 108.800 0.211 0.000 2.448 720 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 720 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 720 G C 1.242 176.322 174.900 0.300 0.000 1.135 720 G CA 0.257 45.541 45.100 0.307 0.000 0.784 720 G HN 0.414 nan 8.290 nan 0.000 0.543 721 K N 0.575 121.091 120.400 0.192 0.000 2.152 721 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 721 K C 2.288 178.869 176.600 -0.032 0.000 1.048 721 K CA 1.521 57.848 56.287 0.067 0.000 0.933 721 K CB -0.045 32.479 32.500 0.040 0.000 0.721 721 K HN 0.525 nan 8.250 nan 0.000 0.447 722 K N -1.584 118.746 120.400 -0.117 0.000 2.360 722 K HA 0.047 4.367 4.320 -0.000 0.000 0.196 722 K C 0.228 176.535 176.600 -0.489 0.000 1.049 722 K CA 0.186 56.263 56.287 -0.349 0.000 1.049 722 K CB 0.428 32.606 32.500 -0.538 0.000 0.881 722 K HN -0.010 nan 8.250 nan 0.000 0.542 723 Y N 2.009 122.360 120.300 0.086 0.000 2.713 723 Y HA 0.193 4.743 4.550 -0.000 0.000 0.269 723 Y C 1.373 177.349 175.900 0.126 0.000 1.106 723 Y CA -0.842 57.313 58.100 0.091 0.000 1.174 723 Y CB 0.862 39.369 38.460 0.078 0.000 1.186 723 Y HN 0.163 nan 8.280 nan 0.000 0.555 724 S N -1.013 114.824 115.700 0.228 0.000 2.469 724 S HA -0.109 4.361 4.470 -0.000 0.000 0.238 724 S C 0.605 175.317 174.600 0.186 0.000 0.998 724 S CA 0.629 58.972 58.200 0.238 0.000 0.957 724 S CB 0.192 63.487 63.200 0.157 0.000 0.764 724 S HN 0.556 nan 8.310 nan 0.000 0.514 725 E N -0.092 120.207 120.200 0.166 0.000 2.292 725 E HA 0.625 4.974 4.350 -0.000 0.000 0.272 725 E C -1.407 175.299 176.600 0.177 0.000 0.881 725 E CA -0.671 55.809 56.400 0.132 0.000 0.754 725 E CB 1.381 31.128 29.700 0.079 0.000 1.201 725 E HN 0.296 nan 8.360 nan 0.000 0.425 726 M N 2.444 122.133 119.600 0.148 0.000 2.550 726 M HA 0.459 4.939 4.480 -0.000 0.000 0.292 726 M C -1.276 175.091 176.300 0.111 0.000 1.221 726 M CA -1.161 54.249 55.300 0.183 0.000 0.873 726 M CB 2.493 35.227 32.600 0.224 0.000 1.727 726 M HN 0.224 nan 8.290 nan 0.000 0.459 727 V N 2.354 122.353 119.914 0.142 0.000 2.448 727 V HA 0.520 4.639 4.120 -0.000 0.000 0.295 727 V C -0.724 175.409 176.094 0.065 0.000 1.025 727 V CA -0.755 61.586 62.300 0.067 0.000 0.859 727 V CB 1.937 33.798 31.823 0.065 0.000 0.988 727 V HN 0.624 nan 8.190 nan 0.000 0.431 728 V N 7.196 127.034 119.914 -0.128 0.000 2.357 728 V HA 0.406 4.526 4.120 -0.000 0.000 0.284 728 V C -2.260 173.642 176.094 -0.319 0.000 1.018 728 V CA -1.850 60.214 62.300 -0.393 0.000 0.841 728 V CB 1.978 33.420 31.823 -0.634 0.000 0.991 728 V HN 0.737 nan 8.190 nan 0.000 0.437 729 P HA 0.413 nan 4.420 nan 0.000 0.281 729 P C -0.780 176.319 177.300 -0.334 0.000 1.286 729 P CA 0.052 63.016 63.100 -0.227 0.000 0.772 729 P CB 0.992 32.635 31.700 -0.095 0.000 0.862 730 I N 4.188 124.433 120.570 -0.542 0.000 2.474 730 I HA 0.323 4.493 4.170 -0.000 0.000 0.294 730 I C 0.051 175.867 176.117 -0.502 0.000 1.005 730 I CA -1.259 59.671 61.300 -0.615 0.000 1.113 730 I CB 2.214 39.608 38.000 -1.009 0.000 1.289 730 I HN 0.165 nan 8.210 nan 0.000 0.436 731 L N 6.401 127.489 121.223 -0.226 0.000 2.265 731 L HA 0.424 4.764 4.340 -0.000 0.000 0.289 731 L C 0.337 177.155 176.870 -0.088 0.000 1.033 731 L CA -0.010 54.766 54.840 -0.106 0.000 0.814 731 L CB 1.188 43.191 42.059 -0.093 0.000 1.203 731 L HN 0.709 nan 8.230 nan 0.000 0.423 732 S N 6.629 122.332 115.700 0.006 0.000 2.576 732 S HA 0.556 5.025 4.470 -0.000 0.000 0.276 732 S C -2.348 171.999 174.600 -0.423 0.000 1.339 732 S CA -0.875 57.148 58.200 -0.295 0.000 1.039 732 S CB 0.404 63.572 63.200 -0.053 0.000 0.902 732 S HN 0.632 nan 8.310 nan 0.000 0.516 733 P HA 0.362 nan 4.420 nan 0.000 0.279 733 P C -1.160 175.970 177.300 -0.284 0.000 1.282 733 P CA -0.258 62.586 63.100 -0.428 0.000 0.788 733 P CB 0.431 31.840 31.700 -0.485 0.000 1.139 734 D N -0.909 119.373 120.400 -0.197 0.000 2.473 734 D HA 0.309 4.949 4.640 -0.000 0.000 0.253 734 D C -2.011 174.196 176.300 -0.156 0.000 1.233 734 D CA -2.563 51.353 54.000 -0.141 0.000 0.908 734 D CB 0.910 41.667 40.800 -0.071 0.000 1.170 734 D HN -0.071 nan 8.370 nan 0.000 0.558 735 P HA -0.131 nan 4.420 nan 0.000 0.217 735 P C 0.992 178.226 177.300 -0.110 0.000 1.148 735 P CA 1.301 64.241 63.100 -0.268 0.000 0.828 735 P CB 0.281 31.585 31.700 -0.661 0.000 0.783 736 A N -0.692 122.104 122.820 -0.040 0.000 2.067 736 A HA -0.135 4.184 4.320 -0.000 0.000 0.219 736 A C 1.791 179.375 177.584 -0.001 0.000 1.158 736 A CA 1.452 53.503 52.037 0.022 0.000 0.661 736 A CB -0.631 18.408 19.000 0.064 0.000 0.801 736 A HN 0.223 nan 8.150 nan 0.000 0.452 737 K N -1.265 119.120 120.400 -0.026 0.000 2.438 737 K HA 0.145 4.464 4.320 -0.000 0.000 0.206 737 K C -0.235 176.344 176.600 -0.036 0.000 1.081 737 K CA -0.179 56.093 56.287 -0.025 0.000 1.053 737 K CB 0.528 33.013 32.500 -0.026 0.000 0.908 737 K HN 0.277 nan 8.250 nan 0.000 0.556 738 N N 1.323 119.992 118.700 -0.051 0.000 2.430 738 N HA 0.163 4.903 4.740 -0.000 0.000 0.290 738 N C -0.157 175.327 175.510 -0.044 0.000 1.063 738 N CA -0.121 52.898 53.050 -0.052 0.000 0.883 738 N CB 1.512 39.953 38.487 -0.077 0.000 1.465 738 N HN -0.143 nan 8.380 nan 0.000 0.493 739 K N 1.560 121.946 120.400 -0.022 0.000 2.167 739 K HA 0.081 4.401 4.320 -0.000 0.000 0.203 739 K C 0.934 177.534 176.600 -0.000 0.000 1.052 739 K CA 0.695 56.976 56.287 -0.009 0.000 0.956 739 K CB 0.248 32.749 32.500 0.001 0.000 0.735 739 K HN 0.486 nan 8.250 nan 0.000 0.451 740 N N 0.879 119.579 118.700 -0.001 0.000 2.519 740 N HA -0.085 4.654 4.740 -0.000 0.000 0.186 740 N C 0.302 175.833 175.510 0.035 0.000 1.062 740 N CA 0.542 53.602 53.050 0.017 0.000 0.910 740 N CB 0.244 38.738 38.487 0.011 0.000 0.958 740 N HN -0.008 nan 8.380 nan 0.000 0.445 741 V N -0.920 118.999 119.914 0.009 0.000 2.914 741 V HA 0.581 4.701 4.120 -0.000 0.000 0.314 741 V C -0.714 175.386 176.094 0.010 0.000 1.084 741 V CA -0.554 61.774 62.300 0.046 0.000 0.963 741 V CB 2.432 34.222 31.823 -0.054 0.000 1.025 741 V HN 0.053 nan 8.190 nan 0.000 0.432 742 S N 3.161 118.928 115.700 0.113 0.000 2.732 742 S HA 0.631 5.101 4.470 -0.000 0.000 0.293 742 S C -1.503 173.071 174.600 -0.043 0.000 1.159 742 S CA -0.489 57.683 58.200 -0.047 0.000 0.847 742 S CB 1.520 64.741 63.200 0.036 0.000 1.169 742 S HN 0.606 nan 8.310 nan 0.000 0.501 743 Y N 2.244 122.604 120.300 0.101 0.000 2.530 743 Y HA 0.443 4.993 4.550 -0.000 0.000 0.340 743 Y C 0.197 176.100 175.900 0.004 0.000 1.247 743 Y CA 0.035 58.181 58.100 0.076 0.000 1.727 743 Y CB -0.628 37.854 38.460 0.036 0.000 1.613 743 Y HN 0.267 nan 8.280 nan 0.000 0.464 744 L N 1.015 122.257 121.223 0.030 0.000 2.250 744 L HA 0.548 4.888 4.340 -0.000 0.000 0.252 744 L C -0.356 176.340 176.870 -0.290 0.000 1.054 744 L CA -1.566 53.138 54.840 -0.228 0.000 0.856 744 L CB 1.975 43.718 42.059 -0.526 0.000 1.443 744 L HN 0.095 nan 8.230 nan 0.000 0.427 745 K N 0.592 120.799 120.400 -0.321 0.000 2.262 745 K HA 0.406 4.726 4.320 -0.000 0.000 0.282 745 K C -1.765 174.628 176.600 -0.346 0.000 1.066 745 K CA -0.278 55.881 56.287 -0.213 0.000 0.901 745 K CB 0.520 32.938 32.500 -0.138 0.000 1.089 745 K HN 0.286 nan 8.250 nan 0.000 0.476 746 Y N 4.602 124.841 120.300 -0.102 0.000 2.446 746 Y HA 0.349 4.899 4.550 -0.000 0.000 0.338 746 Y C -1.975 173.780 175.900 -0.243 0.000 1.055 746 Y CA -2.337 55.662 58.100 -0.169 0.000 1.101 746 Y CB 1.517 39.829 38.460 -0.246 0.000 1.221 746 Y HN 0.554 nan 8.280 nan 0.000 0.460 747 P HA 0.421 nan 4.420 nan 0.000 0.286 747 P C -0.918 176.053 177.300 -0.549 0.000 1.261 747 P CA -0.164 62.740 63.100 -0.327 0.000 0.821 747 P CB 1.902 33.405 31.700 -0.328 0.000 1.013 748 I N 2.794 123.011 120.570 -0.589 0.000 2.478 748 I HA 0.300 4.470 4.170 -0.000 0.000 0.287 748 I C -0.605 175.240 176.117 -0.454 0.000 1.042 748 I CA -0.907 60.103 61.300 -0.484 0.000 1.067 748 I CB 1.510 39.370 38.000 -0.233 0.000 1.233 748 I HN 0.260 nan 8.210 nan 0.000 0.431 749 Y N 5.953 126.272 120.300 0.031 0.000 2.387 749 Y HA 0.604 5.153 4.550 -0.000 0.000 0.336 749 Y C -0.456 175.537 175.900 0.156 0.000 1.067 749 Y CA -0.987 57.153 58.100 0.066 0.000 1.114 749 Y CB 1.451 39.926 38.460 0.025 0.000 1.208 749 Y HN 0.378 nan 8.280 nan 0.000 0.458 750 F N 0.800 120.828 119.950 0.130 0.000 2.578 750 F HA 0.838 5.364 4.527 -0.000 0.000 0.311 750 F C -0.652 175.170 175.800 0.036 0.000 1.094 750 F CA -1.171 56.868 58.000 0.065 0.000 0.923 750 F CB 2.217 41.230 39.000 0.020 0.000 1.230 750 F HN 0.540 nan 8.300 nan 0.000 0.450 751 G N 2.400 110.650 108.800 -0.918 0.000 2.702 751 G HA2 0.530 4.490 3.960 -0.000 0.000 0.295 751 G HA3 0.530 4.490 3.960 -0.000 0.000 0.295 751 G C -1.101 173.192 174.900 -1.012 0.000 1.446 751 G CA -0.621 44.020 45.100 -0.766 0.000 0.983 751 G HN 1.035 nan 8.290 nan 0.000 0.520 752 G N 1.047 109.216 108.800 -1.052 0.000 2.368 752 G HA2 0.535 4.494 3.960 -0.000 0.000 0.320 752 G HA3 0.535 4.494 3.960 -0.000 0.000 0.320 752 G C -0.741 174.094 174.900 -0.108 0.000 1.158 752 G CA -0.344 44.489 45.100 -0.446 0.000 0.912 752 G HN 0.468 nan 8.290 nan 0.000 0.456 753 Q N 1.108 120.934 119.800 0.043 0.000 2.340 753 Q HA 0.439 4.779 4.340 -0.000 0.000 0.268 753 Q C -0.558 175.390 176.000 -0.087 0.000 1.031 753 Q CA -0.691 55.125 55.803 0.020 0.000 0.804 753 Q CB 2.184 30.843 28.738 -0.131 0.000 1.286 753 Q HN 0.843 nan 8.270 nan 0.000 0.448 754 R N 1.257 121.679 120.500 -0.129 0.000 2.564 754 R HA 0.804 5.143 4.340 -0.000 0.000 0.284 754 R C -0.359 175.832 176.300 -0.181 0.000 1.031 754 R CA -0.118 55.861 56.100 -0.202 0.000 0.904 754 R CB 1.107 31.206 30.300 -0.335 0.000 1.199 754 R HN 0.675 nan 8.270 nan 0.000 0.443 755 G N 2.390 111.095 108.800 -0.159 0.000 2.690 755 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 755 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 755 G C -1.051 173.860 174.900 0.017 0.000 1.277 755 G CA -0.961 44.095 45.100 -0.074 0.000 0.799 755 G HN 0.706 nan 8.290 nan 0.000 0.613 756 R N 0.349 120.858 120.500 0.015 0.000 2.537 756 R HA 0.443 4.783 4.340 -0.000 0.000 0.280 756 R C 1.419 177.697 176.300 -0.037 0.000 1.058 756 R CA 0.460 56.555 56.100 -0.008 0.000 1.057 756 R CB 0.521 30.807 30.300 -0.024 0.000 0.973 756 R HN 0.973 nan 8.270 nan 0.000 0.438 757 G N 1.111 109.774 108.800 -0.229 0.000 2.684 757 G HA2 -0.026 3.933 3.960 -0.000 0.000 0.255 757 G HA3 -0.026 3.933 3.960 -0.000 0.000 0.255 757 G C 0.111 174.780 174.900 -0.385 0.000 1.219 757 G CA -0.347 44.397 45.100 -0.594 0.000 0.901 757 G HN 0.518 nan 8.290 nan 0.000 0.548 758 Q N -1.854 117.727 119.800 -0.367 0.000 2.391 758 Q HA 0.292 4.632 4.340 -0.000 0.000 0.211 758 Q C 0.414 176.250 176.000 -0.273 0.000 0.908 758 Q CA 0.338 55.995 55.803 -0.245 0.000 0.920 758 Q CB 0.979 29.618 28.738 -0.165 0.000 1.056 758 Q HN 0.244 nan 8.270 nan 0.000 0.523 759 V N 0.047 119.751 119.914 -0.351 0.000 2.971 759 V HA 0.378 4.497 4.120 -0.000 0.000 0.309 759 V C -1.135 174.728 176.094 -0.384 0.000 1.130 759 V CA -1.252 60.877 62.300 -0.284 0.000 0.964 759 V CB 1.741 33.469 31.823 -0.159 0.000 1.029 759 V HN 0.017 nan 8.190 nan 0.000 0.427 760 Y N 2.504 122.727 120.300 -0.128 0.000 2.408 760 Y HA 0.351 4.901 4.550 -0.000 0.000 0.324 760 Y C -1.358 174.387 175.900 -0.258 0.000 1.302 760 Y CA -1.635 56.339 58.100 -0.210 0.000 1.384 760 Y CB 0.465 38.829 38.460 -0.161 0.000 1.367 760 Y HN 0.410 nan 8.280 nan 0.000 0.525 761 P HA -0.197 nan 4.420 nan 0.000 0.216 761 P C 0.561 177.795 177.300 -0.109 0.000 1.150 761 P CA 2.096 65.068 63.100 -0.213 0.000 0.843 761 P CB 0.092 31.594 31.700 -0.331 0.000 0.787 762 D N -2.202 118.152 120.400 -0.076 0.000 2.336 762 D HA 0.074 4.714 4.640 -0.000 0.000 0.229 762 D C 1.406 177.690 176.300 -0.027 0.000 1.061 762 D CA 0.646 54.614 54.000 -0.052 0.000 0.875 762 D CB -0.860 39.907 40.800 -0.055 0.000 0.904 762 D HN 0.256 nan 8.370 nan 0.000 0.525 763 G N 0.120 108.912 108.800 -0.013 0.000 2.217 763 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.246 763 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.246 763 G C 0.237 175.146 174.900 0.015 0.000 0.990 763 G CA 0.069 45.163 45.100 -0.011 0.000 0.627 763 G HN 0.462 nan 8.290 nan 0.000 0.522 764 K N 1.216 121.655 120.400 0.065 0.000 2.382 764 K HA 0.338 4.657 4.320 -0.000 0.000 0.275 764 K C 0.643 177.351 176.600 0.180 0.000 1.009 764 K CA 0.110 56.459 56.287 0.103 0.000 0.970 764 K CB 0.594 33.145 32.500 0.085 0.000 0.934 764 K HN 0.253 nan 8.250 nan 0.000 0.479 765 K N 1.191 121.649 120.400 0.096 0.000 2.202 765 K HA 0.069 4.389 4.320 -0.000 0.000 0.264 765 K C 0.466 177.201 176.600 0.225 0.000 1.010 765 K CA -0.333 55.976 56.287 0.036 0.000 0.940 765 K CB 1.046 33.435 32.500 -0.185 0.000 0.983 765 K HN 0.694 nan 8.250 nan 0.000 0.475 766 S N 0.469 116.239 115.700 0.117 0.000 2.694 766 S HA 0.092 4.562 4.470 -0.000 0.000 0.278 766 S C 0.762 175.527 174.600 0.275 0.000 1.152 766 S CA -0.681 57.657 58.200 0.229 0.000 1.010 766 S CB 0.605 63.763 63.200 -0.069 0.000 1.104 766 S HN 0.772 nan 8.310 nan 0.000 0.547 767 N N -0.189 118.660 118.700 0.248 0.000 2.322 767 N HA 0.011 4.751 4.740 -0.000 0.000 0.194 767 N C -0.154 175.472 175.510 0.194 0.000 1.126 767 N CA -0.012 53.188 53.050 0.250 0.000 0.845 767 N CB -0.760 37.804 38.487 0.129 0.000 0.976 767 N HN 0.559 nan 8.380 nan 0.000 0.475 768 N N 0.073 118.853 118.700 0.133 0.000 2.839 768 N HA 0.145 4.884 4.740 -0.000 0.000 0.314 768 N C -1.324 174.221 175.510 0.058 0.000 1.449 768 N CA -0.107 52.990 53.050 0.078 0.000 1.050 768 N CB 0.179 38.683 38.487 0.028 0.000 1.364 768 N HN 0.200 nan 8.380 nan 0.000 0.512 769 T N -1.294 113.328 114.554 0.114 0.000 2.711 769 T HA 0.441 4.790 4.350 -0.000 0.000 0.302 769 T C -1.014 173.749 174.700 0.106 0.000 1.373 769 T CA -0.632 61.495 62.100 0.047 0.000 1.000 769 T CB 0.416 69.250 68.868 -0.057 0.000 1.483 769 T HN 0.007 nan 8.240 nan 0.000 0.499 770 I N 2.125 122.708 120.570 0.021 0.000 2.575 770 I HA 0.333 4.503 4.170 -0.000 0.000 0.285 770 I C -0.847 175.249 176.117 -0.034 0.000 1.085 770 I CA -0.384 60.951 61.300 0.058 0.000 1.403 770 I CB 0.492 38.499 38.000 0.012 0.000 1.409 770 I HN 0.515 nan 8.210 nan 0.000 0.557 771 Y N 3.860 124.167 120.300 0.011 0.000 2.352 771 Y HA 0.372 4.921 4.550 -0.000 0.000 0.339 771 Y C -0.268 175.635 175.900 0.005 0.000 0.992 771 Y CA -0.709 57.400 58.100 0.014 0.000 1.100 771 Y CB 1.437 39.913 38.460 0.027 0.000 1.192 771 Y HN 0.529 nan 8.280 nan 0.000 0.458 772 N N 0.845 119.581 118.700 0.060 0.000 2.335 772 N HA 0.674 5.414 4.740 -0.000 0.000 0.304 772 N C -1.046 174.494 175.510 0.049 0.000 1.135 772 N CA -1.010 52.063 53.050 0.040 0.000 0.817 772 N CB 1.377 39.863 38.487 -0.003 0.000 1.294 772 N HN 0.667 nan 8.380 nan 0.000 0.497 773 A N 0.281 123.122 122.820 0.035 0.000 2.548 773 A HA 0.138 4.458 4.320 -0.000 0.000 0.247 773 A C 1.212 178.810 177.584 0.024 0.000 1.067 773 A CA 0.062 52.118 52.037 0.031 0.000 0.757 773 A CB -0.301 18.710 19.000 0.018 0.000 0.996 773 A HN 0.824 nan 8.150 nan 0.000 0.504 774 S N 1.643 117.361 115.700 0.030 0.000 2.515 774 S HA 0.386 4.856 4.470 -0.000 0.000 0.231 774 S C 0.667 175.275 174.600 0.014 0.000 0.987 774 S CA 0.678 58.891 58.200 0.022 0.000 0.936 774 S CB -0.399 62.818 63.200 0.029 0.000 0.766 774 S HN 2.093 nan 8.310 nan 0.000 0.528 775 A N -0.033 122.796 122.820 0.014 0.000 2.601 775 A HA 0.780 5.100 4.320 -0.000 0.000 0.291 775 A C -0.662 176.926 177.584 0.008 0.000 1.075 775 A CA -0.515 51.528 52.037 0.009 0.000 0.671 775 A CB 0.339 19.345 19.000 0.009 0.000 1.277 775 A HN 0.893 nan 8.150 nan 0.000 0.417 776 A N -0.181 122.642 122.820 0.005 0.000 2.388 776 A HA 0.827 5.147 4.320 -0.000 0.000 0.257 776 A C 0.746 178.332 177.584 0.004 0.000 1.095 776 A CA 0.711 52.751 52.037 0.004 0.000 0.791 776 A CB 0.130 19.132 19.000 0.002 0.000 1.029 776 A HN 2.761 nan 8.150 nan 0.000 0.489 777 G N 0.577 109.379 108.800 0.003 0.000 2.343 777 G HA2 0.379 4.339 3.960 -0.000 0.000 0.289 777 G HA3 0.379 4.339 3.960 -0.000 0.000 0.289 777 G C -1.160 173.742 174.900 0.002 0.000 1.295 777 G CA -0.475 44.627 45.100 0.003 0.000 0.869 777 G HN 0.846 nan 8.290 nan 0.000 0.522 778 K N 0.274 120.675 120.400 0.002 0.000 2.185 778 K HA 0.592 4.912 4.320 -0.000 0.000 0.269 778 K C 0.027 176.628 176.600 0.002 0.000 0.987 778 K CA -0.794 55.494 56.287 0.001 0.000 0.865 778 K CB 0.873 33.374 32.500 0.001 0.000 1.090 778 K HN 0.375 nan 8.250 nan 0.000 0.450 779 I N 6.357 126.927 120.570 -0.001 0.000 2.471 779 I HA -0.074 4.096 4.170 -0.000 0.000 0.294 779 I C 1.414 177.531 176.117 0.001 0.000 1.123 779 I CA -0.217 61.082 61.300 -0.001 0.000 1.336 779 I CB 0.584 38.579 38.000 -0.008 0.000 1.430 779 I HN 0.548 nan 8.210 nan 0.000 0.533 780 V N 3.412 123.329 119.914 0.005 0.000 3.406 780 V HA 0.453 4.573 4.120 -0.000 0.000 0.263 780 V C 0.772 176.871 176.094 0.009 0.000 1.172 780 V CA 0.582 62.886 62.300 0.006 0.000 1.140 780 V CB -0.522 31.305 31.823 0.007 0.000 0.784 780 V HN 0.732 nan 8.190 nan 0.000 0.467 781 A N -0.197 122.630 122.820 0.012 0.000 2.590 781 A HA 0.785 5.105 4.320 -0.000 0.000 0.296 781 A C -1.319 176.280 177.584 0.025 0.000 1.050 781 A CA -0.465 51.583 52.037 0.018 0.000 0.697 781 A CB 1.161 20.174 19.000 0.020 0.000 1.277 781 A HN 0.262 nan 8.150 nan 0.000 0.411 782 I N 2.253 122.844 120.570 0.036 0.000 2.500 782 I HA 0.532 4.702 4.170 -0.000 0.000 0.286 782 I C -0.011 176.165 176.117 0.099 0.000 1.063 782 I CA -0.302 61.035 61.300 0.062 0.000 1.062 782 I CB 2.484 40.502 38.000 0.030 0.000 1.223 782 I HN 0.863 nan 8.210 nan 0.000 0.435 783 T N 2.224 116.850 114.554 0.120 0.000 2.906 783 T HA 0.800 5.150 4.350 -0.000 0.000 0.295 783 T C -0.162 174.601 174.700 0.105 0.000 1.075 783 T CA -0.872 61.289 62.100 0.100 0.000 1.005 783 T CB 1.978 70.876 68.868 0.050 0.000 1.136 783 T HN 0.556 nan 8.240 nan 0.000 0.498 784 A N 1.526 124.359 122.820 0.021 0.000 2.477 784 A HA 0.484 4.804 4.320 -0.000 0.000 0.246 784 A C 1.218 178.744 177.584 -0.098 0.000 1.078 784 A CA -0.599 51.369 52.037 -0.116 0.000 0.770 784 A CB -0.130 18.788 19.000 -0.136 0.000 1.011 784 A HN 1.007 nan 8.150 nan 0.000 0.494 785 L N 2.732 123.863 121.223 -0.154 0.000 2.044 785 L HA 0.082 4.422 4.340 -0.000 0.000 0.205 785 L C 1.231 178.047 176.870 -0.091 0.000 1.075 785 L CA 2.494 57.278 54.840 -0.094 0.000 0.747 785 L CB -0.159 41.839 42.059 -0.103 0.000 0.903 785 L HN 0.667 nan 8.230 nan 0.000 0.435 786 S N -0.958 114.666 115.700 -0.127 0.000 2.659 786 S HA 0.185 4.655 4.470 -0.000 0.000 0.312 786 S C 0.803 175.341 174.600 -0.104 0.000 1.114 786 S CA -0.550 57.592 58.200 -0.096 0.000 1.063 786 S CB 0.859 64.006 63.200 -0.088 0.000 0.996 786 S HN 0.413 nan 8.310 nan 0.000 0.478 787 E N 3.743 123.900 120.200 -0.073 0.000 2.097 787 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 787 E C 0.954 177.516 176.600 -0.064 0.000 1.000 787 E CA 1.343 57.705 56.400 -0.063 0.000 0.804 787 E CB 0.100 29.776 29.700 -0.041 0.000 0.740 787 E HN 0.531 nan 8.360 nan 0.000 0.454 788 K N -0.306 120.060 120.400 -0.057 0.000 2.244 788 K HA 0.055 4.375 4.320 -0.000 0.000 0.200 788 K C 1.728 178.294 176.600 -0.057 0.000 1.052 788 K CA 0.413 56.671 56.287 -0.048 0.000 0.980 788 K CB 0.215 32.694 32.500 -0.034 0.000 0.838 788 K HN -0.019 nan 8.250 nan 0.000 0.481 789 K N 0.718 121.078 120.400 -0.067 0.000 2.374 789 K HA 0.167 4.486 4.320 -0.000 0.000 0.196 789 K C 0.831 177.368 176.600 -0.105 0.000 1.023 789 K CA 0.426 56.672 56.287 -0.069 0.000 1.103 789 K CB 0.554 33.022 32.500 -0.053 0.000 0.848 789 K HN 0.328 nan 8.250 nan 0.000 0.528 790 G N 0.382 109.087 108.800 -0.157 0.000 2.627 790 G HA2 0.141 4.101 3.960 -0.000 0.000 0.214 790 G HA3 0.141 4.101 3.960 -0.000 0.000 0.214 790 G C 0.046 174.742 174.900 -0.340 0.000 1.331 790 G CA -0.135 44.806 45.100 -0.263 0.000 0.891 790 G HN 0.628 nan 8.290 nan 0.000 0.539 791 G N -2.724 105.771 108.800 -0.508 0.000 2.707 791 G HA2 0.481 4.440 3.960 -0.000 0.000 0.686 791 G HA3 0.481 4.440 3.960 -0.000 0.000 0.686 791 G C -0.551 173.917 174.900 -0.720 0.000 1.315 791 G CA 0.252 45.097 45.100 -0.425 0.000 0.832 791 G HN 1.864 nan 8.290 nan 0.000 0.573 792 F N -0.346 119.563 119.950 -0.068 0.000 2.650 792 F HA 0.738 5.265 4.527 -0.000 0.000 0.320 792 F C 0.271 176.046 175.800 -0.042 0.000 1.091 792 F CA -0.818 57.154 58.000 -0.047 0.000 0.962 792 F CB 2.260 41.234 39.000 -0.043 0.000 1.363 792 F HN 0.501 nan 8.300 nan 0.000 0.482 793 E N 1.075 121.391 120.200 0.194 0.000 2.244 793 E HA 0.494 4.843 4.350 -0.000 0.000 0.260 793 E C -1.659 174.998 176.600 0.095 0.000 0.884 793 E CA -0.610 55.851 56.400 0.102 0.000 0.777 793 E CB 2.707 32.442 29.700 0.060 0.000 1.197 793 E HN 0.235 nan 8.360 nan 0.000 0.416 794 V N 2.692 122.647 119.914 0.069 0.000 2.328 794 V HA 0.190 4.310 4.120 -0.000 0.000 0.278 794 V C -0.066 176.048 176.094 0.033 0.000 1.021 794 V CA -0.549 61.776 62.300 0.041 0.000 0.838 794 V CB 1.361 33.197 31.823 0.022 0.000 0.999 794 V HN 0.579 nan 8.190 nan 0.000 0.447 795 S N 6.533 122.250 115.700 0.027 0.000 2.465 795 S HA 0.584 5.053 4.470 -0.000 0.000 0.279 795 S C -0.164 174.445 174.600 0.015 0.000 1.201 795 S CA -0.239 57.974 58.200 0.022 0.000 1.053 795 S CB 0.348 63.560 63.200 0.020 0.000 0.953 795 S HN 0.537 nan 8.310 nan 0.000 0.488 796 I N 2.773 123.353 120.570 0.015 0.000 2.355 796 I HA 0.264 4.434 4.170 -0.000 0.000 0.288 796 I C 0.310 176.433 176.117 0.010 0.000 0.999 796 I CA -0.372 60.935 61.300 0.011 0.000 1.163 796 I CB 1.436 39.444 38.000 0.013 0.000 1.316 796 I HN 0.562 nan 8.210 nan 0.000 0.454 797 E N 7.813 128.017 120.200 0.008 0.000 2.052 797 E HA 0.209 4.559 4.350 -0.000 0.000 0.283 797 E C -0.357 176.246 176.600 0.005 0.000 1.071 797 E CA -0.482 55.922 56.400 0.007 0.000 0.851 797 E CB 0.737 30.441 29.700 0.006 0.000 1.066 797 E HN 0.451 nan 8.360 nan 0.000 0.396 798 K N 2.013 122.416 120.400 0.006 0.000 2.202 798 K HA 0.131 4.451 4.320 -0.000 0.000 0.238 798 K C 0.967 177.569 176.600 0.004 0.000 1.070 798 K CA 0.301 56.591 56.287 0.005 0.000 0.859 798 K CB 0.319 32.822 32.500 0.005 0.000 1.140 798 K HN 0.571 nan 8.250 nan 0.000 0.515 799 A N 0.772 123.594 122.820 0.003 0.000 2.119 799 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 799 A C 1.344 178.929 177.584 0.002 0.000 1.152 799 A CA 0.849 52.887 52.037 0.002 0.000 0.708 799 A CB -0.305 18.696 19.000 0.002 0.000 0.805 799 A HN 0.587 nan 8.150 nan 0.000 0.460 800 N N -0.359 118.343 118.700 0.003 0.000 2.459 800 N HA 0.002 4.741 4.740 -0.000 0.000 0.181 800 N C 1.373 176.885 175.510 0.003 0.000 1.046 800 N CA 1.233 54.285 53.050 0.003 0.000 0.904 800 N CB 0.124 38.612 38.487 0.003 0.000 0.964 800 N HN 0.649 nan 8.380 nan 0.000 0.444 801 G N 0.814 109.616 108.800 0.003 0.000 2.217 801 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.246 801 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.246 801 G C -0.115 174.788 174.900 0.004 0.000 0.990 801 G CA -0.151 44.952 45.100 0.004 0.000 0.627 801 G HN 0.398 nan 8.290 nan 0.000 0.522 802 E N 0.312 120.514 120.200 0.005 0.000 2.360 802 E HA 0.432 4.782 4.350 -0.000 0.000 0.269 802 E C -0.011 176.593 176.600 0.007 0.000 1.022 802 E CA -0.194 56.209 56.400 0.005 0.000 0.887 802 E CB 1.837 31.540 29.700 0.005 0.000 0.990 802 E HN 0.144 nan 8.360 nan 0.000 0.426 803 V N 3.838 123.756 119.914 0.008 0.000 2.435 803 V HA 0.244 4.364 4.120 -0.000 0.000 0.290 803 V C 0.054 176.155 176.094 0.012 0.000 1.030 803 V CA -0.687 61.618 62.300 0.010 0.000 0.881 803 V CB 1.352 33.181 31.823 0.010 0.000 0.983 803 V HN 0.479 nan 8.190 nan 0.000 0.445 804 V N 3.310 123.232 119.914 0.014 0.000 2.667 804 V HA 0.795 4.915 4.120 -0.000 0.000 0.308 804 V C -0.500 175.607 176.094 0.021 0.000 1.048 804 V CA -0.703 61.608 62.300 0.017 0.000 0.928 804 V CB 1.902 33.736 31.823 0.017 0.000 1.004 804 V HN 0.471 nan 8.190 nan 0.000 0.444 805 V N 3.163 123.092 119.914 0.025 0.000 2.350 805 V HA 0.434 4.554 4.120 -0.000 0.000 0.285 805 V C -0.785 175.333 176.094 0.040 0.000 1.014 805 V CA -0.270 62.048 62.300 0.031 0.000 0.831 805 V CB 1.039 32.879 31.823 0.027 0.000 1.000 805 V HN 0.960 nan 8.190 nan 0.000 0.433 806 D N 4.280 124.709 120.400 0.048 0.000 2.277 806 D HA 0.325 4.965 4.640 -0.000 0.000 0.249 806 D C 0.080 176.422 176.300 0.070 0.000 1.134 806 D CA -0.125 53.915 54.000 0.066 0.000 0.863 806 D CB 1.358 42.203 40.800 0.076 0.000 1.143 806 D HN 0.402 nan 8.370 nan 0.000 0.458 807 K N 2.267 122.711 120.400 0.072 0.000 2.227 807 K HA 0.479 4.799 4.320 -0.000 0.000 0.280 807 K C -0.124 176.483 176.600 0.012 0.000 1.041 807 K CA -0.453 55.862 56.287 0.048 0.000 0.905 807 K CB 1.448 33.970 32.500 0.038 0.000 1.068 807 K HN 0.331 nan 8.250 nan 0.000 0.470 808 I N 5.846 126.393 120.570 -0.038 0.000 2.389 808 I HA 0.265 4.435 4.170 -0.000 0.000 0.288 808 I C -2.007 173.993 176.117 -0.195 0.000 0.999 808 I CA -2.501 58.662 61.300 -0.228 0.000 1.129 808 I CB 1.833 39.792 38.000 -0.068 0.000 1.288 808 I HN 0.412 nan 8.210 nan 0.000 0.444 809 P HA 0.164 nan 4.420 nan 0.000 0.274 809 P C -0.531 176.694 177.300 -0.125 0.000 1.246 809 P CA -0.373 62.625 63.100 -0.170 0.000 0.795 809 P CB 0.933 32.559 31.700 -0.123 0.000 1.006 810 A N 0.392 123.158 122.820 -0.090 0.000 2.462 810 A HA 0.518 4.838 4.320 -0.000 0.000 0.243 810 A C 1.153 178.727 177.584 -0.016 0.000 1.076 810 A CA 0.931 52.929 52.037 -0.065 0.000 0.773 810 A CB -0.976 17.978 19.000 -0.076 0.000 1.010 810 A HN 0.833 nan 8.150 nan 0.000 0.493 811 G N 1.741 110.553 108.800 0.021 0.000 3.154 811 G HA2 0.004 3.964 3.960 -0.000 0.000 0.114 811 G HA3 0.004 3.964 3.960 -0.000 0.000 0.114 811 G C -2.537 172.402 174.900 0.064 0.000 2.421 811 G CA 0.148 45.273 45.100 0.042 0.000 1.271 811 G HN 0.828 nan 8.290 nan 0.000 0.371 812 P HA 0.428 nan 4.420 nan 0.000 0.276 812 P C -1.306 176.049 177.300 0.092 0.000 1.252 812 P CA 0.036 63.185 63.100 0.083 0.000 0.802 812 P CB 1.099 32.863 31.700 0.107 0.000 1.035 813 D N 0.693 121.133 120.400 0.066 0.000 2.177 813 D HA 0.268 4.907 4.640 -0.000 0.000 0.247 813 D C -0.018 176.261 176.300 -0.035 0.000 1.063 813 D CA -0.323 53.703 54.000 0.044 0.000 0.867 813 D CB 1.126 41.945 40.800 0.033 0.000 1.168 813 D HN 0.164 nan 8.370 nan 0.000 0.445 814 L N 2.405 123.528 121.223 -0.166 0.000 2.367 814 L HA 0.202 4.542 4.340 -0.000 0.000 0.275 814 L C 0.809 177.572 176.870 -0.178 0.000 1.129 814 L CA 0.202 54.860 54.840 -0.303 0.000 0.839 814 L CB 0.400 42.004 42.059 -0.760 0.000 1.133 814 L HN 0.454 nan 8.230 nan 0.000 0.453 815 I N 3.986 124.482 120.570 -0.123 0.000 3.947 815 I HA 0.326 4.495 4.170 -0.000 0.000 0.327 815 I C -0.462 175.612 176.117 -0.073 0.000 1.519 815 I CA -0.418 60.836 61.300 -0.077 0.000 1.122 815 I CB 0.371 38.348 38.000 -0.039 0.000 1.146 815 I HN 0.310 nan 8.210 nan 0.000 0.442 816 V N -0.174 119.679 119.914 -0.102 0.000 3.113 816 V HA 0.743 4.863 4.120 -0.000 0.000 0.316 816 V C -0.576 175.464 176.094 -0.089 0.000 1.125 816 V CA -0.654 61.599 62.300 -0.078 0.000 1.026 816 V CB 1.863 33.646 31.823 -0.066 0.000 1.080 816 V HN 0.449 nan 8.190 nan 0.000 0.444 817 K N -0.304 120.061 120.400 -0.059 0.000 2.512 817 K HA 0.599 4.919 4.320 -0.000 0.000 0.263 817 K C -0.955 175.626 176.600 -0.032 0.000 0.966 817 K CA -0.828 55.429 56.287 -0.049 0.000 0.851 817 K CB 2.388 34.866 32.500 -0.036 0.000 1.395 817 K HN 0.724 nan 8.250 nan 0.000 0.440 818 E N 0.165 120.352 120.200 -0.022 0.000 2.452 818 E HA 0.127 4.477 4.350 -0.000 0.000 0.261 818 E C 0.621 177.216 176.600 -0.008 0.000 0.987 818 E CA 1.115 57.508 56.400 -0.010 0.000 0.926 818 E CB 0.334 30.033 29.700 -0.002 0.000 0.934 818 E HN 0.920 nan 8.360 nan 0.000 0.452 819 G N 2.539 111.335 108.800 -0.006 0.000 2.258 819 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.233 819 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.233 819 G C 0.346 175.242 174.900 -0.006 0.000 1.006 819 G CA 0.224 45.322 45.100 -0.004 0.000 0.620 819 G HN 0.557 nan 8.290 nan 0.000 0.511 820 Q N 1.359 121.154 119.800 -0.009 0.000 2.352 820 Q HA 0.506 4.846 4.340 -0.000 0.000 0.260 820 Q C -0.358 175.638 176.000 -0.008 0.000 0.976 820 Q CA 0.471 56.268 55.803 -0.010 0.000 0.881 820 Q CB 0.421 29.149 28.738 -0.016 0.000 1.235 820 Q HN 0.263 nan 8.270 nan 0.000 0.419 821 T N 3.208 117.759 114.554 -0.006 0.000 2.829 821 T HA 0.511 4.861 4.350 -0.000 0.000 0.282 821 T C -0.593 174.105 174.700 -0.004 0.000 0.990 821 T CA -0.641 61.457 62.100 -0.004 0.000 1.028 821 T CB 1.135 70.001 68.868 -0.002 0.000 0.951 821 T HN 0.518 nan 8.240 nan 0.000 0.460 822 V N 0.866 120.778 119.914 -0.002 0.000 3.040 822 V HA 0.725 4.844 4.120 -0.000 0.000 0.312 822 V C -0.969 175.126 176.094 0.000 0.000 1.115 822 V CA -1.039 61.260 62.300 -0.001 0.000 0.998 822 V CB 2.239 34.062 31.823 -0.001 0.000 1.042 822 V HN 0.631 nan 8.190 nan 0.000 0.433 823 Q N 1.123 120.923 119.800 0.001 0.000 2.240 823 Q HA 0.730 5.069 4.340 -0.000 0.000 0.260 823 Q C 0.166 176.167 176.000 0.002 0.000 1.018 823 Q CA -0.225 55.578 55.803 0.001 0.000 0.898 823 Q CB 2.073 30.811 28.738 -0.000 0.000 1.301 823 Q HN 1.318 nan 8.270 nan 0.000 0.469 824 A N 1.621 124.442 122.820 0.002 0.000 2.561 824 A HA 0.035 4.354 4.320 -0.000 0.000 0.234 824 A C 0.134 177.718 177.584 -0.000 0.000 1.055 824 A CA 0.755 52.793 52.037 0.002 0.000 0.756 824 A CB -0.096 18.904 19.000 0.000 0.000 0.986 824 A HN 0.890 nan 8.150 nan 0.000 0.505 825 D N -0.631 119.769 120.400 0.000 0.000 3.076 825 D HA -0.165 4.475 4.640 -0.000 0.000 0.218 825 D C 0.321 176.620 176.300 -0.002 0.000 1.156 825 D CA 1.705 55.702 54.000 -0.004 0.000 0.921 825 D CB -1.082 39.713 40.800 -0.009 0.000 1.113 825 D HN 0.896 nan 8.370 nan 0.000 0.418 826 Q N 1.034 120.836 119.800 0.003 0.000 2.288 826 Q HA 0.261 4.601 4.340 -0.000 0.000 0.254 826 Q C -2.363 173.643 176.000 0.009 0.000 0.932 826 Q CA -1.355 54.450 55.803 0.003 0.000 0.902 826 Q CB 1.289 30.028 28.738 0.002 0.000 1.203 826 Q HN -0.041 nan 8.270 nan 0.000 0.415 827 P HA -0.033 nan 4.420 nan 0.000 0.267 827 P C -0.329 176.982 177.300 0.018 0.000 1.209 827 P CA 0.514 63.626 63.100 0.020 0.000 0.763 827 P CB 0.649 32.358 31.700 0.015 0.000 0.816 828 L N 2.146 123.390 121.223 0.035 0.000 2.616 828 L HA 0.142 4.481 4.340 -0.000 0.000 0.229 828 L C 1.422 178.286 176.870 -0.011 0.000 1.110 828 L CA 0.470 55.314 54.840 0.008 0.000 0.884 828 L CB -0.069 42.004 42.059 0.022 0.000 1.115 828 L HN 0.489 nan 8.230 nan 0.000 0.481 829 T N -3.619 110.954 114.554 0.031 0.000 2.778 829 T HA 0.344 4.694 4.350 -0.000 0.000 0.293 829 T C -0.349 174.374 174.700 0.038 0.000 1.144 829 T CA -0.955 61.161 62.100 0.027 0.000 1.010 829 T CB 2.022 70.937 68.868 0.077 0.000 1.325 829 T HN 0.047 nan 8.240 nan 0.000 0.515 830 N N 0.855 119.577 118.700 0.036 0.000 2.418 830 N HA 0.239 4.979 4.740 -0.000 0.000 0.283 830 N C -0.758 174.785 175.510 0.055 0.000 1.267 830 N CA -0.611 52.460 53.050 0.036 0.000 0.975 830 N CB 0.128 38.633 38.487 0.029 0.000 1.167 830 N HN 0.691 nan 8.380 nan 0.000 0.581 831 N N 0.302 119.030 118.700 0.045 0.000 2.501 831 N HA 0.267 5.007 4.740 -0.000 0.000 0.245 831 N C -1.917 173.622 175.510 0.050 0.000 0.974 831 N CA -1.894 51.185 53.050 0.049 0.000 0.941 831 N CB 0.982 39.488 38.487 0.032 0.000 1.122 831 N HN 0.414 nan 8.380 nan 0.000 0.507 832 P HA -0.039 nan 4.420 nan 0.000 0.233 832 P C 0.006 177.336 177.300 0.050 0.000 1.167 832 P CA 0.070 63.204 63.100 0.057 0.000 0.770 832 P CB 0.228 31.970 31.700 0.069 0.000 0.837 833 N N 1.581 120.307 118.700 0.044 0.000 2.411 833 N HA -0.002 4.738 4.740 -0.000 0.000 0.261 833 N C 0.885 176.419 175.510 0.040 0.000 1.248 833 N CA 0.339 53.411 53.050 0.037 0.000 0.885 833 N CB 0.477 38.980 38.487 0.027 0.000 1.062 833 N HN -0.100 nan 8.380 nan 0.000 0.471 834 V N 0.968 120.907 119.914 0.042 0.000 3.432 834 V HA 0.557 4.677 4.120 -0.000 0.000 0.298 834 V C 0.959 177.080 176.094 0.046 0.000 1.464 834 V CA 0.304 62.635 62.300 0.052 0.000 1.046 834 V CB 0.043 31.904 31.823 0.065 0.000 0.887 834 V HN 0.471 nan 8.190 nan 0.000 0.441 835 G N -0.113 108.702 108.800 0.025 0.000 2.606 835 G HA2 0.771 4.731 3.960 -0.000 0.000 0.262 835 G HA3 0.771 4.731 3.960 -0.000 0.000 0.262 835 G C 0.004 174.921 174.900 0.028 0.000 1.394 835 G CA -0.429 44.668 45.100 -0.005 0.000 1.044 835 G HN 1.369 nan 8.290 nan 0.000 0.553 836 G N -2.321 106.495 108.800 0.027 0.000 2.377 836 G HA2 0.475 4.434 3.960 -0.000 0.000 0.297 836 G HA3 0.475 4.434 3.960 -0.000 0.000 0.297 836 G C -2.028 172.926 174.900 0.091 0.000 1.547 836 G CA -0.688 44.454 45.100 0.070 0.000 0.833 836 G HN 0.849 nan 8.290 nan 0.000 0.583 837 F N 0.944 120.863 119.950 -0.051 0.000 2.508 837 F HA 0.868 5.395 4.527 -0.000 0.000 0.325 837 F C 0.306 176.062 175.800 -0.074 0.000 1.090 837 F CA -0.047 57.895 58.000 -0.097 0.000 0.945 837 F CB 2.240 41.187 39.000 -0.088 0.000 1.156 837 F HN 0.884 nan 8.300 nan 0.000 0.463 838 G N 4.005 112.223 108.800 -0.970 0.000 2.690 838 G HA2 0.558 4.517 3.960 -0.000 0.000 0.293 838 G HA3 0.558 4.517 3.960 -0.000 0.000 0.293 838 G C -2.155 172.184 174.900 -0.934 0.000 1.399 838 G CA -0.824 43.838 45.100 -0.730 0.000 0.890 838 G HN 0.649 nan 8.290 nan 0.000 0.485 839 Q N -0.969 118.515 119.800 -0.527 0.000 2.387 839 Q HA 0.764 5.104 4.340 -0.000 0.000 0.273 839 Q C -0.681 175.259 176.000 -0.100 0.000 1.089 839 Q CA -0.988 54.599 55.803 -0.360 0.000 0.824 839 Q CB 2.772 31.366 28.738 -0.240 0.000 1.367 839 Q HN 0.895 nan 8.270 nan 0.000 0.443 840 A N 1.132 123.980 122.820 0.047 0.000 2.587 840 A HA 0.725 5.045 4.320 -0.000 0.000 0.293 840 A C -1.681 176.008 177.584 0.175 0.000 1.087 840 A CA -0.521 51.599 52.037 0.138 0.000 0.692 840 A CB 2.324 21.462 19.000 0.231 0.000 1.291 840 A HN 0.715 nan 8.150 nan 0.000 0.407 841 E N -0.336 119.936 120.200 0.121 0.000 2.366 841 E HA 0.685 5.035 4.350 -0.000 0.000 0.278 841 E C -1.039 175.573 176.600 0.020 0.000 0.923 841 E CA -0.307 56.154 56.400 0.100 0.000 0.761 841 E CB 2.387 32.181 29.700 0.157 0.000 1.231 841 E HN 0.794 nan 8.360 nan 0.000 0.443 842 T N 1.042 115.566 114.554 -0.049 0.000 2.626 842 T HA 0.458 4.808 4.350 -0.000 0.000 0.299 842 T C -1.896 172.735 174.700 -0.115 0.000 1.181 842 T CA -0.474 61.588 62.100 -0.064 0.000 1.053 842 T CB 1.306 70.142 68.868 -0.054 0.000 1.566 842 T HN 0.610 nan 8.240 nan 0.000 0.486 843 E N 0.223 120.363 120.200 -0.100 0.000 2.412 843 E HA 0.734 5.084 4.350 -0.000 0.000 0.279 843 E C -1.554 174.981 176.600 -0.108 0.000 0.984 843 E CA -0.968 55.363 56.400 -0.115 0.000 0.788 843 E CB 2.337 31.983 29.700 -0.091 0.000 1.277 843 E HN 0.619 nan 8.360 nan 0.000 0.455 844 I N 1.119 121.623 120.570 -0.110 0.000 2.752 844 I HA 0.333 4.503 4.170 -0.000 0.000 0.295 844 I C -1.604 174.489 176.117 -0.041 0.000 1.219 844 I CA -1.140 60.089 61.300 -0.118 0.000 1.030 844 I CB 2.171 40.028 38.000 -0.238 0.000 1.259 844 I HN 0.473 nan 8.210 nan 0.000 0.423 845 V N 7.162 127.055 119.914 -0.034 0.000 2.406 845 V HA 0.226 4.346 4.120 -0.000 0.000 0.272 845 V C -0.108 176.036 176.094 0.083 0.000 1.043 845 V CA -0.543 61.770 62.300 0.021 0.000 0.915 845 V CB 1.298 33.120 31.823 -0.002 0.000 0.988 845 V HN 0.448 nan 8.190 nan 0.000 0.466 846 L N 6.687 128.032 121.223 0.203 0.000 2.334 846 L HA 0.345 4.684 4.340 -0.000 0.000 0.286 846 L C 0.433 177.476 176.870 0.289 0.000 1.108 846 L CA 0.510 55.502 54.840 0.253 0.000 0.875 846 L CB 0.317 42.594 42.059 0.364 0.000 1.246 846 L HN 0.684 nan 8.230 nan 0.000 0.439 847 Q N 3.129 123.051 119.800 0.202 0.000 2.394 847 Q HA 0.132 4.472 4.340 -0.000 0.000 0.248 847 Q C -0.213 175.892 176.000 0.176 0.000 0.992 847 Q CA 0.049 55.944 55.803 0.153 0.000 0.888 847 Q CB 0.890 29.656 28.738 0.047 0.000 1.257 847 Q HN 0.676 nan 8.270 nan 0.000 0.462 848 N N 1.352 119.933 118.700 -0.199 0.000 2.426 848 N HA 0.172 4.912 4.740 -0.000 0.000 0.275 848 N C -2.041 173.311 175.510 -0.263 0.000 1.019 848 N CA -1.874 50.769 53.050 -0.678 0.000 0.941 848 N CB 1.037 38.875 38.487 -1.082 0.000 1.123 848 N HN 0.228 nan 8.380 nan 0.000 0.486 849 P HA -0.063 nan 4.420 nan 0.000 0.231 849 P C -1.065 176.183 177.300 -0.086 0.000 1.154 849 P CA 0.622 63.682 63.100 -0.068 0.000 0.762 849 P CB 0.185 31.873 31.700 -0.020 0.000 0.790 850 A N -0.659 122.076 122.820 -0.141 0.000 2.343 850 A HA 0.509 4.829 4.320 -0.000 0.000 0.316 850 A C 0.296 177.809 177.584 -0.118 0.000 1.104 850 A CA -0.768 51.203 52.037 -0.111 0.000 0.768 850 A CB 1.243 20.178 19.000 -0.108 0.000 1.213 850 A HN -0.092 nan 8.150 nan 0.000 0.456 851 R N 0.000 120.453 120.500 -0.079 0.000 2.786 851 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 851 R CA 0.000 56.059 56.100 -0.069 0.000 0.921 851 R CB 0.000 30.272 30.300 -0.047 0.000 0.687 851 R HN 0.000 nan 8.270 nan 0.000 0.535