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 2z6e_1_B DATA FIRST_RESID 594 DATA SEQUENCE MGLALKKKSI PQPTNALKSF NWSKLPENKL EGTVWTEIDD TKVFKILDLE DATA SEQUENCE DLERTFSAYQ RQQDFFXXXX XXXXXXXXXX XXXXXXXXVK ELSVIDGRRA DATA SEQUENCE QNCNILLSRL KLSNDEIKRA ILTMDEQEDL PKDMLEQLLK FVPEKSDIDL DATA SEQUENCE LEEHKHELDR MAKADRFLFE MSRINHYQQR LQSLYFKKKF AERVAEVKPK DATA SEQUENCE VEAIRSGSEE VFRSGALKQL LEVVLAFGNY MNKGQRGNAY GFKISSLNKI DATA SEQUENCE ADTKSSIDKN ITLLHYLITI VENKYPSVLN LNEELRDIPQ AAKVNMTELD DATA SEQUENCE KEISTLRSGL KAVETELEYQ KSQPPQPGDK FVSVVSQFIT VASFSFSDVE DATA SEQUENCE DLLAEAKDLF TKAVKHFGEE AGKIQPDEFF GIFDQFLQAV SEAKQENENM DATA SEQUENCE RKKKEEEERR ARMEAQLK 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 594 M HA 0.000 nan 4.480 nan 0.000 0.227 594 M C 0.000 176.297 176.300 -0.005 0.000 1.140 594 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 594 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 595 G N 0.884 109.683 108.800 -0.001 0.000 2.788 595 G HA2 0.062 4.031 3.960 0.015 0.000 0.686 595 G HA3 0.062 4.031 3.960 0.015 0.000 0.686 595 G C -0.253 174.649 174.900 0.004 0.000 1.147 595 G CA -0.205 44.896 45.100 0.001 0.000 0.755 595 G HN 0.938 nan 8.290 nan 0.000 0.634 596 L N 2.289 123.515 121.223 0.006 0.000 2.083 596 L HA 0.247 4.596 4.340 0.015 0.000 0.209 596 L C 2.985 179.862 176.870 0.012 0.000 1.083 596 L CA 3.281 58.126 54.840 0.009 0.000 0.752 596 L CB -1.029 41.035 42.059 0.009 0.000 0.899 596 L HN 1.693 nan 8.230 nan 0.000 0.433 597 A N 0.240 123.068 122.820 0.012 0.000 1.863 597 A HA -0.216 4.113 4.320 0.015 0.000 0.218 597 A C 1.602 179.198 177.584 0.020 0.000 1.233 597 A CA 1.941 53.988 52.037 0.017 0.000 0.655 597 A CB -1.362 17.647 19.000 0.016 0.000 0.839 597 A HN 0.395 nan 8.150 nan 0.000 0.454 598 L N 0.398 121.631 121.223 0.015 0.000 2.544 598 L HA 0.047 4.396 4.340 0.015 0.000 0.240 598 L C 0.611 177.490 176.870 0.016 0.000 1.421 598 L CA 0.126 54.975 54.840 0.016 0.000 1.206 598 L CB -0.660 41.401 42.059 0.004 0.000 1.463 598 L HN 0.238 nan 8.230 nan 0.000 0.437 599 K N 2.526 122.939 120.400 0.021 0.000 3.165 599 K HA 0.099 4.428 4.320 0.015 0.000 0.259 599 K C 0.540 177.156 176.600 0.027 0.000 1.282 599 K CA -0.069 56.230 56.287 0.020 0.000 1.259 599 K CB -0.043 32.468 32.500 0.019 0.000 1.546 599 K HN 0.380 nan 8.250 nan 0.000 0.384 600 K N 1.117 121.535 120.400 0.030 0.000 2.159 600 K HA -0.119 4.210 4.320 0.015 0.000 0.242 600 K C 0.598 177.217 176.600 0.032 0.000 1.043 600 K CA 0.758 57.070 56.287 0.041 0.000 0.856 600 K CB 0.536 33.063 32.500 0.045 0.000 1.072 600 K HN 0.199 nan 8.250 nan 0.000 0.514 601 K N -1.388 119.032 120.400 0.034 0.000 2.889 601 K HA 0.034 4.363 4.320 0.015 0.000 0.271 601 K C -0.423 176.180 176.600 0.004 0.000 2.413 601 K CA -0.100 56.198 56.287 0.019 0.000 1.326 601 K CB -0.457 32.055 32.500 0.020 0.000 2.681 601 K HN 0.426 nan 8.250 nan 0.000 0.360 602 S N 2.450 118.153 115.700 0.003 0.000 2.560 602 S HA 0.292 4.771 4.470 0.015 0.000 0.323 602 S C 0.140 174.687 174.600 -0.088 0.000 1.191 602 S CA -0.423 57.758 58.200 -0.030 0.000 1.231 602 S CB -1.115 62.076 63.200 -0.014 0.000 1.224 602 S HN 0.317 nan 8.310 nan 0.000 0.545 603 I N 5.227 125.732 120.570 -0.109 0.000 2.361 603 I HA 0.267 4.446 4.170 0.015 0.000 0.282 603 I C -2.010 173.959 176.117 -0.247 0.000 1.075 603 I CA -2.053 59.142 61.300 -0.175 0.000 1.205 603 I CB 0.589 38.542 38.000 -0.077 0.000 1.406 603 I HN 0.405 nan 8.210 nan 0.000 0.481 604 P HA 0.223 nan 4.420 nan 0.000 0.281 604 P C -0.948 176.187 177.300 -0.275 0.000 1.286 604 P CA -0.214 62.682 63.100 -0.340 0.000 0.772 604 P CB 0.899 32.345 31.700 -0.423 0.000 0.862 605 Q N 3.479 123.201 119.800 -0.130 0.000 2.306 605 Q HA 0.435 4.785 4.340 0.015 0.000 0.265 605 Q C -1.962 174.028 176.000 -0.016 0.000 1.022 605 Q CA -2.042 53.725 55.803 -0.058 0.000 0.853 605 Q CB 1.231 29.952 28.738 -0.028 0.000 1.327 605 Q HN 0.453 nan 8.270 nan 0.000 0.449 606 P HA -0.067 nan 4.420 nan 0.000 0.264 606 P C 0.408 177.732 177.300 0.040 0.000 1.193 606 P CA 0.266 63.391 63.100 0.041 0.000 0.763 606 P CB 0.774 32.514 31.700 0.066 0.000 0.810 607 T N -0.427 114.147 114.554 0.035 0.000 2.867 607 T HA -0.047 4.312 4.350 0.015 0.000 0.268 607 T C 0.906 175.635 174.700 0.047 0.000 1.057 607 T CA 0.735 62.853 62.100 0.030 0.000 1.136 607 T CB -0.176 68.703 68.868 0.018 0.000 0.874 607 T HN 0.378 nan 8.240 nan 0.000 0.466 608 N N 0.593 119.333 118.700 0.066 0.000 2.457 608 N HA 0.636 5.385 4.740 0.015 0.000 0.290 608 N C -0.809 174.793 175.510 0.153 0.000 1.232 608 N CA -0.518 52.592 53.050 0.101 0.000 0.852 608 N CB 1.917 40.449 38.487 0.075 0.000 1.313 608 N HN 0.371 nan 8.380 nan 0.000 0.522 609 A N 0.805 123.775 122.820 0.250 0.000 2.425 609 A HA 0.531 4.860 4.320 0.015 0.000 0.249 609 A C -0.051 177.642 177.584 0.182 0.000 1.084 609 A CA 0.064 52.249 52.037 0.248 0.000 0.781 609 A CB 0.060 19.261 19.000 0.335 0.000 1.019 609 A HN 0.551 nan 8.150 nan 0.000 0.490 610 L N 0.968 122.263 121.223 0.121 0.000 2.256 610 L HA 0.485 4.834 4.340 0.015 0.000 0.261 610 L C 0.392 177.294 176.870 0.052 0.000 1.022 610 L CA -1.004 53.897 54.840 0.101 0.000 0.828 610 L CB 1.564 43.680 42.059 0.094 0.000 1.374 610 L HN 0.678 nan 8.230 nan 0.000 0.436 611 K N 0.157 120.592 120.400 0.059 0.000 2.138 611 K HA 0.325 4.654 4.320 0.015 0.000 0.251 611 K C -0.241 176.343 176.600 -0.027 0.000 1.015 611 K CA -0.344 55.951 56.287 0.014 0.000 0.917 611 K CB 1.331 33.866 32.500 0.057 0.000 1.021 611 K HN 0.697 nan 8.250 nan 0.000 0.485 612 S N 0.248 115.931 115.700 -0.030 0.000 2.687 612 S HA 0.227 4.706 4.470 0.015 0.000 0.283 612 S C 0.550 175.130 174.600 -0.033 0.000 1.170 612 S CA -0.775 57.403 58.200 -0.037 0.000 1.008 612 S CB 0.773 63.967 63.200 -0.011 0.000 1.026 612 S HN 0.605 nan 8.310 nan 0.000 0.541 613 F N 2.050 121.811 119.950 -0.315 0.000 2.147 613 F HA 0.210 4.746 4.527 0.016 0.000 0.291 613 F C 1.106 176.752 175.800 -0.256 0.000 1.093 613 F CA 1.048 58.814 58.000 -0.389 0.000 1.263 613 F CB -1.335 37.249 39.000 -0.693 0.000 1.036 613 F HN 0.882 nan 8.300 nan 0.000 0.481 614 N N -0.627 117.866 118.700 -0.344 0.000 3.006 614 N HA -0.159 4.590 4.740 0.015 0.000 0.246 614 N C -0.646 174.612 175.510 -0.420 0.000 1.128 614 N CA 0.620 53.510 53.050 -0.267 0.000 0.697 614 N CB -1.678 36.738 38.487 -0.119 0.000 1.057 614 N HN 0.373 nan 8.380 nan 0.000 0.557 615 W N -0.300 120.537 121.300 -0.771 0.000 1.971 615 W HA 0.796 5.465 4.660 0.014 0.000 0.476 615 W C -0.219 176.098 176.519 -0.336 0.000 1.983 615 W CA -1.101 55.823 57.345 -0.702 0.000 2.229 615 W CB -0.579 28.463 29.460 -0.697 0.000 1.624 615 W HN 0.057 nan 8.180 nan 0.000 0.751 616 S N 0.738 116.394 115.700 -0.072 0.000 2.664 616 S HA 0.267 4.747 4.470 0.015 0.000 0.262 616 S C -0.307 174.060 174.600 -0.388 0.000 1.229 616 S CA -0.891 57.197 58.200 -0.186 0.000 1.151 616 S CB 0.443 63.576 63.200 -0.111 0.000 1.054 616 S HN 0.251 nan 8.310 nan 0.000 0.483 617 K N 1.348 121.393 120.400 -0.590 0.000 2.397 617 K HA 0.187 4.516 4.320 0.015 0.000 0.265 617 K C -0.475 175.855 176.600 -0.450 0.000 0.982 617 K CA -0.337 55.525 56.287 -0.708 0.000 0.931 617 K CB 0.394 32.487 32.500 -0.678 0.000 0.943 617 K HN 0.300 nan 8.250 nan 0.000 0.501 618 L N 3.381 124.312 121.223 -0.486 0.000 2.282 618 L HA 0.306 4.655 4.340 0.015 0.000 0.288 618 L C -2.319 174.382 176.870 -0.281 0.000 1.033 618 L CA -1.888 52.743 54.840 -0.348 0.000 0.807 618 L CB 1.107 42.911 42.059 -0.426 0.000 1.209 618 L HN 0.419 nan 8.230 nan 0.000 0.423 619 P HA 0.110 nan 4.420 nan 0.000 0.268 619 P C 0.210 177.439 177.300 -0.119 0.000 1.205 619 P CA -0.162 62.853 63.100 -0.140 0.000 0.771 619 P CB 0.569 32.209 31.700 -0.100 0.000 0.858 620 E N 1.965 122.104 120.200 -0.101 0.000 2.114 620 E HA -0.308 4.051 4.350 0.015 0.000 0.199 620 E C 1.613 178.185 176.600 -0.046 0.000 1.008 620 E CA 1.584 57.941 56.400 -0.072 0.000 0.810 620 E CB -0.358 29.310 29.700 -0.054 0.000 0.739 620 E HN 0.587 nan 8.360 nan 0.000 0.456 621 N N 1.621 120.296 118.700 -0.042 0.000 2.084 621 N HA -0.204 4.545 4.740 0.015 0.000 0.190 621 N C 1.247 176.746 175.510 -0.018 0.000 1.030 621 N CA 1.153 54.188 53.050 -0.025 0.000 0.849 621 N CB -0.329 38.143 38.487 -0.025 0.000 1.012 621 N HN 0.122 nan 8.380 nan 0.000 0.423 622 K N -0.002 120.380 120.400 -0.029 0.000 2.589 622 K HA 0.066 4.395 4.320 0.015 0.000 0.192 622 K C 1.117 177.721 176.600 0.006 0.000 1.029 622 K CA -0.020 56.258 56.287 -0.016 0.000 1.031 622 K CB 0.055 32.535 32.500 -0.032 0.000 0.821 622 K HN 0.083 nan 8.250 nan 0.000 0.502 623 L N 1.113 122.338 121.223 0.003 0.000 2.509 623 L HA 0.055 4.404 4.340 0.015 0.000 0.222 623 L C 0.642 177.558 176.870 0.077 0.000 1.123 623 L CA 0.832 55.698 54.840 0.044 0.000 0.856 623 L CB 0.023 42.088 42.059 0.011 0.000 0.985 623 L HN 0.089 nan 8.230 nan 0.000 0.456 624 E N -0.728 119.500 120.200 0.047 0.000 2.373 624 E HA 0.302 4.661 4.350 0.015 0.000 0.267 624 E C 0.784 177.413 176.600 0.048 0.000 1.032 624 E CA 0.460 56.886 56.400 0.044 0.000 0.889 624 E CB 0.354 30.070 29.700 0.026 0.000 0.984 624 E HN 0.300 nan 8.360 nan 0.000 0.425 625 G N 2.965 111.790 108.800 0.042 0.000 2.305 625 G HA2 -0.274 3.695 3.960 0.015 0.000 0.287 625 G HA3 -0.274 3.695 3.960 0.015 0.000 0.287 625 G C 0.196 175.119 174.900 0.038 0.000 1.036 625 G CA 0.867 45.986 45.100 0.032 0.000 0.887 625 G HN 0.636 nan 8.290 nan 0.000 0.505 626 T N -4.915 109.676 114.554 0.060 0.000 2.773 626 T HA 0.699 5.058 4.350 0.015 0.000 0.278 626 T C 1.617 176.306 174.700 -0.018 0.000 1.011 626 T CA 0.352 62.489 62.100 0.061 0.000 1.014 626 T CB 1.580 70.570 68.868 0.202 0.000 1.293 626 T HN 0.946 nan 8.240 nan 0.000 0.554 627 V N -1.662 118.146 119.914 -0.177 0.000 2.295 627 V HA -0.089 4.040 4.120 0.015 0.000 0.246 627 V C 2.255 178.176 176.094 -0.288 0.000 1.049 627 V CA 1.487 63.586 62.300 -0.334 0.000 1.024 627 V CB -1.774 29.669 31.823 -0.634 0.000 0.648 627 V HN 0.941 nan 8.190 nan 0.000 0.447 628 W N 0.922 122.223 121.300 0.002 0.000 2.401 628 W HA -0.138 4.530 4.660 0.013 0.000 0.264 628 W C 2.418 178.939 176.519 0.004 0.000 1.209 628 W CA 1.304 58.651 57.345 0.002 0.000 1.170 628 W CB -1.372 28.083 29.460 -0.008 0.000 1.134 628 W HN 0.132 nan 8.180 nan 0.000 0.587 629 T N 0.011 114.648 114.554 0.140 0.000 3.035 629 T HA -0.105 4.254 4.350 0.015 0.000 0.268 629 T C 1.123 175.855 174.700 0.055 0.000 1.109 629 T CA 1.157 63.311 62.100 0.090 0.000 1.119 629 T CB -0.107 68.794 68.868 0.055 0.000 0.900 629 T HN 0.309 nan 8.240 nan 0.000 0.503 630 E N -0.099 120.114 120.200 0.021 0.000 2.538 630 E HA 0.269 4.628 4.350 0.015 0.000 0.207 630 E C -0.269 176.335 176.600 0.006 0.000 1.002 630 E CA -0.071 56.330 56.400 0.001 0.000 0.952 630 E CB 0.717 30.395 29.700 -0.036 0.000 1.031 630 E HN 0.434 nan 8.360 nan 0.000 0.476 631 I N 1.448 122.046 120.570 0.046 0.000 2.404 631 I HA 0.223 4.402 4.170 0.015 0.000 0.293 631 I C -0.754 175.444 176.117 0.135 0.000 0.992 631 I CA -0.832 60.513 61.300 0.074 0.000 1.149 631 I CB 1.564 39.614 38.000 0.082 0.000 1.315 631 I HN -0.159 nan 8.210 nan 0.000 0.446 632 D N 5.107 125.570 120.400 0.105 0.000 2.421 632 D HA 0.100 4.749 4.640 0.015 0.000 0.254 632 D C 0.600 176.964 176.300 0.107 0.000 1.238 632 D CA -0.546 53.522 54.000 0.114 0.000 0.919 632 D CB 0.956 41.809 40.800 0.089 0.000 1.152 632 D HN 0.528 nan 8.370 nan 0.000 0.552 633 D N 1.732 122.212 120.400 0.133 0.000 2.354 633 D HA -0.171 4.479 4.640 0.015 0.000 0.216 633 D C 1.214 177.576 176.300 0.103 0.000 0.970 633 D CA 0.650 54.694 54.000 0.073 0.000 0.905 633 D CB -0.192 40.677 40.800 0.115 0.000 0.903 633 D HN 0.341 nan 8.370 nan 0.000 0.508 634 T N 0.541 115.218 114.554 0.206 0.000 2.708 634 T HA -0.127 4.232 4.350 0.015 0.000 0.266 634 T C 1.711 176.529 174.700 0.196 0.000 1.037 634 T CA 1.387 63.657 62.100 0.283 0.000 1.146 634 T CB -0.041 68.937 68.868 0.183 0.000 0.865 634 T HN 0.245 nan 8.240 nan 0.000 0.435 635 K N 0.591 121.052 120.400 0.102 0.000 2.160 635 K HA -0.080 4.249 4.320 0.015 0.000 0.206 635 K C 2.163 178.780 176.600 0.028 0.000 1.047 635 K CA 1.018 57.342 56.287 0.061 0.000 0.930 635 K CB -0.442 32.080 32.500 0.037 0.000 0.720 635 K HN 0.250 nan 8.250 nan 0.000 0.450 636 V N 0.669 120.558 119.914 -0.042 0.000 2.379 636 V HA -0.171 3.958 4.120 0.015 0.000 0.245 636 V C 1.887 177.913 176.094 -0.114 0.000 1.044 636 V CA 1.469 63.688 62.300 -0.134 0.000 1.036 636 V CB -0.498 31.158 31.823 -0.279 0.000 0.664 636 V HN 0.172 nan 8.190 nan 0.000 0.453 637 F N 0.476 120.447 119.950 0.035 0.000 2.250 637 F HA -0.151 4.385 4.527 0.015 0.000 0.301 637 F C 2.244 178.059 175.800 0.025 0.000 1.077 637 F CA 1.261 59.279 58.000 0.031 0.000 1.348 637 F CB -0.295 38.725 39.000 0.034 0.000 1.040 637 F HN 0.070 nan 8.300 nan 0.000 0.509 638 K N 0.068 120.582 120.400 0.190 0.000 2.555 638 K HA -0.006 4.323 4.320 0.015 0.000 0.193 638 K C 1.204 177.851 176.600 0.078 0.000 1.032 638 K CA 0.833 57.191 56.287 0.117 0.000 1.004 638 K CB 0.003 32.555 32.500 0.087 0.000 0.804 638 K HN 0.414 nan 8.250 nan 0.000 0.496 639 I N -0.470 120.139 120.570 0.066 0.000 4.624 639 I HA 0.039 4.218 4.170 0.015 0.000 0.327 639 I C 0.341 176.479 176.117 0.035 0.000 1.295 639 I CA -0.244 61.078 61.300 0.037 0.000 1.267 639 I CB 0.557 38.566 38.000 0.015 0.000 1.249 639 I HN -0.070 nan 8.210 nan 0.000 0.440 640 L N 2.659 123.908 121.223 0.043 0.000 2.416 640 L HA 0.027 4.376 4.340 0.015 0.000 0.272 640 L C 0.218 177.130 176.870 0.070 0.000 1.161 640 L CA 0.189 55.054 54.840 0.042 0.000 0.845 640 L CB 0.374 42.451 42.059 0.031 0.000 1.119 640 L HN 0.123 nan 8.230 nan 0.000 0.464 641 D N 3.873 124.304 120.400 0.051 0.000 2.619 641 D HA 0.094 4.743 4.640 0.015 0.000 0.224 641 D C 1.311 177.649 176.300 0.064 0.000 1.133 641 D CA -0.111 53.919 54.000 0.050 0.000 1.017 641 D CB 0.200 41.020 40.800 0.033 0.000 1.077 641 D HN 0.405 nan 8.370 nan 0.000 0.503 642 L N 1.260 122.536 121.223 0.088 0.000 2.034 642 L HA -0.288 4.062 4.340 0.015 0.000 0.217 642 L C 2.339 179.253 176.870 0.074 0.000 1.077 642 L CA 2.026 56.926 54.840 0.100 0.000 0.769 642 L CB -0.690 41.436 42.059 0.112 0.000 0.890 642 L HN 0.401 nan 8.230 nan 0.000 0.435 643 E N 0.338 120.570 120.200 0.053 0.000 2.118 643 E HA -0.287 4.072 4.350 0.015 0.000 0.195 643 E C 1.785 178.406 176.600 0.035 0.000 0.992 643 E CA 1.826 58.249 56.400 0.039 0.000 0.804 643 E CB -0.383 29.333 29.700 0.026 0.000 0.741 643 E HN 0.471 nan 8.360 nan 0.000 0.458 644 D N -0.084 120.337 120.400 0.034 0.000 2.078 644 D HA -0.166 4.483 4.640 0.015 0.000 0.193 644 D C 1.984 178.304 176.300 0.034 0.000 0.990 644 D CA 1.381 55.394 54.000 0.022 0.000 0.827 644 D CB -0.219 40.593 40.800 0.020 0.000 0.975 644 D HN 0.300 nan 8.370 nan 0.000 0.451 645 L N 1.789 123.055 121.223 0.073 0.000 1.978 645 L HA -0.226 4.123 4.340 0.015 0.000 0.218 645 L C 2.257 179.216 176.870 0.148 0.000 1.075 645 L CA 1.995 56.918 54.840 0.139 0.000 0.767 645 L CB -0.966 41.177 42.059 0.139 0.000 0.890 645 L HN 0.099 nan 8.230 nan 0.000 0.434 646 E N -0.543 119.722 120.200 0.109 0.000 2.070 646 E HA -0.299 4.060 4.350 0.015 0.000 0.197 646 E C 2.110 178.752 176.600 0.070 0.000 1.004 646 E CA 1.831 58.291 56.400 0.100 0.000 0.805 646 E CB -0.288 29.457 29.700 0.075 0.000 0.744 646 E HN 0.657 nan 8.360 nan 0.000 0.451 647 R N 0.439 120.955 120.500 0.027 0.000 2.189 647 R HA 0.004 4.353 4.340 0.015 0.000 0.218 647 R C 1.973 178.233 176.300 -0.067 0.000 1.074 647 R CA 1.476 57.571 56.100 -0.008 0.000 0.991 647 R CB -0.466 29.823 30.300 -0.018 0.000 0.883 647 R HN -0.015 nan 8.270 nan 0.000 0.457 648 T N 0.372 114.855 114.554 -0.118 0.000 2.857 648 T HA 0.011 4.370 4.350 0.015 0.000 0.266 648 T C 0.249 174.586 174.700 -0.606 0.000 1.048 648 T CA 0.955 62.837 62.100 -0.364 0.000 1.139 648 T CB -0.037 68.574 68.868 -0.428 0.000 0.874 648 T HN 0.185 nan 8.240 nan 0.000 0.455 649 F N 1.786 121.735 119.950 -0.002 0.000 2.530 649 F HA 0.461 4.998 4.527 0.015 0.000 0.318 649 F C 0.546 176.353 175.800 0.011 0.000 1.356 649 F CA -0.877 57.120 58.000 -0.006 0.000 1.135 649 F CB 0.668 39.655 39.000 -0.022 0.000 1.315 649 F HN -0.053 nan 8.300 nan 0.000 0.549 650 S N 0.628 116.402 115.700 0.124 0.000 2.580 650 S HA 0.513 4.992 4.470 0.015 0.000 0.274 650 S C 1.367 176.033 174.600 0.109 0.000 1.329 650 S CA 0.120 58.402 58.200 0.136 0.000 1.036 650 S CB 1.345 64.621 63.200 0.127 0.000 0.919 650 S HN 0.559 nan 8.310 nan 0.000 0.515 651 A N 4.005 126.882 122.820 0.095 0.000 1.968 651 A HA 0.152 4.481 4.320 0.015 0.000 0.217 651 A C 0.081 177.511 177.584 -0.257 0.000 1.169 651 A CA 0.879 52.843 52.037 -0.122 0.000 0.638 651 A CB -0.482 18.366 19.000 -0.252 0.000 0.812 651 A HN 0.820 nan 8.150 nan 0.000 0.446 652 Y N 0.180 120.454 120.300 -0.043 0.000 2.327 652 Y HA 0.602 5.161 4.550 0.016 0.000 0.336 652 Y C 0.482 176.361 175.900 -0.035 0.000 1.035 652 Y CA -0.579 57.492 58.100 -0.048 0.000 1.165 652 Y CB 0.848 39.285 38.460 -0.038 0.000 1.181 652 Y HN 0.178 nan 8.280 nan 0.000 0.494 653 Q N 1.419 121.262 119.800 0.072 0.000 2.565 653 Q HA 0.416 4.765 4.340 0.015 0.000 0.294 653 Q C -0.675 175.337 176.000 0.019 0.000 1.005 653 Q CA -1.173 54.650 55.803 0.035 0.000 0.771 653 Q CB 2.382 31.122 28.738 0.004 0.000 1.486 653 Q HN 0.711 nan 8.270 nan 0.000 0.422 654 R N 0.866 121.370 120.500 0.008 0.000 2.643 654 R HA 0.051 4.400 4.340 0.015 0.000 0.270 654 R C -0.113 176.182 176.300 -0.008 0.000 1.061 654 R CA 0.132 56.233 56.100 0.002 0.000 1.107 654 R CB 0.362 30.661 30.300 -0.001 0.000 0.999 654 R HN 0.475 nan 8.270 nan 0.000 0.460 655 Q N 2.724 122.520 119.800 -0.007 0.000 2.443 655 Q HA -0.209 4.140 4.340 0.015 0.000 0.220 655 Q C -0.541 175.446 176.000 -0.022 0.000 1.142 655 Q CA 0.627 56.421 55.803 -0.015 0.000 1.011 655 Q CB -0.547 28.192 28.738 0.000 0.000 1.467 655 Q HN 0.325 nan 8.270 nan 0.000 0.450 656 Q N 2.337 122.114 119.800 -0.038 0.000 2.436 656 Q HA -0.091 4.258 4.340 0.015 0.000 0.292 656 Q C -0.309 175.657 176.000 -0.058 0.000 1.229 656 Q CA 0.289 56.066 55.803 -0.043 0.000 1.008 656 Q CB 0.145 28.849 28.738 -0.055 0.000 1.220 656 Q HN 0.324 nan 8.270 nan 0.000 0.432 657 D N 1.906 122.296 120.400 -0.017 0.000 2.449 657 D HA -0.066 4.583 4.640 0.015 0.000 0.236 657 D C 0.319 176.616 176.300 -0.005 0.000 1.149 657 D CA 0.215 54.231 54.000 0.027 0.000 0.878 657 D CB 0.424 41.252 40.800 0.046 0.000 1.198 657 D HN 0.242 nan 8.370 nan 0.000 0.446 658 F N 0.785 120.580 119.950 -0.259 0.000 2.507 658 F HA -0.201 4.335 4.527 0.015 0.000 0.284 658 F C 1.464 177.028 175.800 -0.394 0.000 0.960 658 F CA 0.123 57.822 58.000 -0.502 0.000 1.196 658 F CB -0.331 38.168 39.000 -0.835 0.000 0.928 658 F HN 0.239 nan 8.300 nan 0.000 0.650 683 K N 0.709 121.133 120.400 0.039 0.000 2.106 683 K HA 0.878 5.207 4.320 0.015 0.000 0.246 683 K C -0.490 176.144 176.600 0.057 0.000 0.987 683 K CA -0.648 55.680 56.287 0.067 0.000 0.904 683 K CB 2.639 35.215 32.500 0.127 0.000 1.071 683 K HN 0.588 nan 8.250 nan 0.000 0.453 684 E N 1.091 121.313 120.200 0.036 0.000 2.293 684 E HA 0.280 4.639 4.350 0.015 0.000 0.270 684 E C -1.845 174.681 176.600 -0.122 0.000 0.879 684 E CA -1.112 55.265 56.400 -0.038 0.000 0.756 684 E CB 1.670 31.336 29.700 -0.056 0.000 1.208 684 E HN 0.487 nan 8.360 nan 0.000 0.428 685 L N 3.110 124.191 121.223 -0.237 0.000 2.272 685 L HA 0.517 4.866 4.340 0.015 0.000 0.289 685 L C -1.186 175.482 176.870 -0.335 0.000 1.032 685 L CA 0.086 54.648 54.840 -0.464 0.000 0.810 685 L CB 1.527 43.207 42.059 -0.633 0.000 1.205 685 L HN 0.339 nan 8.230 nan 0.000 0.422 686 S N 3.535 119.055 115.700 -0.300 0.000 2.779 686 S HA 0.524 5.003 4.470 0.015 0.000 0.293 686 S C 0.273 174.771 174.600 -0.169 0.000 1.150 686 S CA -0.566 57.519 58.200 -0.192 0.000 1.057 686 S CB 1.287 64.416 63.200 -0.118 0.000 1.021 686 S HN 0.497 nan 8.310 nan 0.000 0.485 687 V N 4.897 124.719 119.914 -0.153 0.000 2.690 687 V HA 0.286 4.415 4.120 0.015 0.000 0.240 687 V C 0.758 176.829 176.094 -0.039 0.000 1.078 687 V CA 0.249 62.491 62.300 -0.097 0.000 1.102 687 V CB -0.181 31.588 31.823 -0.090 0.000 0.800 687 V HN 0.752 nan 8.190 nan 0.000 0.479 688 I N 2.635 123.188 120.570 -0.028 0.000 2.948 688 I HA -0.068 4.111 4.170 0.015 0.000 0.303 688 I C 0.782 176.903 176.117 0.006 0.000 1.224 688 I CA -0.176 61.125 61.300 0.002 0.000 1.442 688 I CB -0.169 37.839 38.000 0.014 0.000 1.328 688 I HN 0.487 nan 8.210 nan 0.000 0.578 689 D N 4.809 125.222 120.400 0.021 0.000 2.368 689 D HA 0.004 4.653 4.640 0.015 0.000 0.240 689 D C 1.154 177.474 176.300 0.035 0.000 1.169 689 D CA 0.157 54.175 54.000 0.030 0.000 0.906 689 D CB 0.542 41.367 40.800 0.040 0.000 1.187 689 D HN 0.669 nan 8.370 nan 0.000 0.435 690 G N 0.803 109.626 108.800 0.039 0.000 2.442 690 G HA2 -0.325 3.645 3.960 0.015 0.000 0.219 690 G HA3 -0.325 3.645 3.960 0.015 0.000 0.219 690 G C 1.536 176.462 174.900 0.044 0.000 1.141 690 G CA 0.773 45.896 45.100 0.037 0.000 0.763 690 G HN 0.603 nan 8.290 nan 0.000 0.554 691 R N 0.281 120.815 120.500 0.056 0.000 2.109 691 R HA -0.059 4.290 4.340 0.015 0.000 0.227 691 R C 2.811 179.162 176.300 0.085 0.000 1.132 691 R CA 1.532 57.674 56.100 0.069 0.000 0.907 691 R CB -0.381 29.963 30.300 0.073 0.000 0.825 691 R HN 0.257 nan 8.270 nan 0.000 0.432 692 R N -0.002 120.560 120.500 0.104 0.000 2.119 692 R HA -0.199 4.150 4.340 0.015 0.000 0.246 692 R C 2.369 178.719 176.300 0.085 0.000 1.146 692 R CA 1.681 57.874 56.100 0.155 0.000 0.962 692 R CB -0.595 29.797 30.300 0.154 0.000 0.863 692 R HN 0.390 nan 8.270 nan 0.000 0.442 693 A N 1.146 123.993 122.820 0.044 0.000 1.892 693 A HA -0.334 3.995 4.320 0.015 0.000 0.218 693 A C 2.169 179.733 177.584 -0.033 0.000 1.188 693 A CA 1.932 53.970 52.037 0.003 0.000 0.631 693 A CB -0.671 18.328 19.000 -0.002 0.000 0.822 693 A HN 0.460 nan 8.150 nan 0.000 0.447 694 Q N -0.050 119.742 119.800 -0.012 0.000 2.020 694 Q HA -0.205 4.144 4.340 0.015 0.000 0.202 694 Q C 1.793 177.751 176.000 -0.069 0.000 0.982 694 Q CA 1.996 57.788 55.803 -0.019 0.000 0.838 694 Q CB -0.261 28.486 28.738 0.015 0.000 0.899 694 Q HN 0.713 nan 8.270 nan 0.000 0.423 695 N N 0.074 118.733 118.700 -0.067 0.000 2.205 695 N HA -0.184 4.566 4.740 0.015 0.000 0.186 695 N C 1.874 177.048 175.510 -0.560 0.000 1.015 695 N CA 1.268 54.221 53.050 -0.162 0.000 0.862 695 N CB -0.711 37.838 38.487 0.104 0.000 0.986 695 N HN 0.337 nan 8.380 nan 0.000 0.429 696 C N 1.662 120.630 119.300 -0.553 0.000 2.466 696 C HA 0.050 4.519 4.460 0.015 0.000 0.278 696 C C 2.447 177.219 174.990 -0.363 0.000 1.288 696 C CA 0.299 58.953 59.018 -0.607 0.000 1.722 696 C CB -1.128 26.453 27.740 -0.266 0.000 2.017 696 C HN 0.427 nan 8.230 nan 0.000 0.488 697 N N 0.809 119.385 118.700 -0.206 0.000 2.188 697 N HA -0.054 4.695 4.740 0.015 0.000 0.184 697 N C 1.608 177.068 175.510 -0.083 0.000 1.018 697 N CA 1.455 54.441 53.050 -0.107 0.000 0.858 697 N CB -0.331 38.140 38.487 -0.026 0.000 0.989 697 N HN 0.547 nan 8.380 nan 0.000 0.426 698 I N 0.942 121.438 120.570 -0.124 0.000 2.226 698 I HA -0.249 3.930 4.170 0.015 0.000 0.245 698 I C 2.364 178.381 176.117 -0.167 0.000 1.100 698 I CA 0.610 61.832 61.300 -0.130 0.000 1.374 698 I CB -0.203 37.733 38.000 -0.107 0.000 1.057 698 I HN 0.073 nan 8.210 nan 0.000 0.413 699 L N 1.107 122.187 121.223 -0.239 0.000 1.970 699 L HA -0.208 4.142 4.340 0.015 0.000 0.212 699 L C 2.331 179.078 176.870 -0.205 0.000 1.071 699 L CA 1.911 56.618 54.840 -0.222 0.000 0.751 699 L CB -0.900 40.964 42.059 -0.325 0.000 0.889 699 L HN 0.134 nan 8.230 nan 0.000 0.432 700 L N -0.139 120.925 121.223 -0.265 0.000 2.051 700 L HA -0.298 4.051 4.340 0.015 0.000 0.214 700 L C 2.675 179.475 176.870 -0.118 0.000 1.076 700 L CA 1.857 56.549 54.840 -0.247 0.000 0.758 700 L CB -0.982 40.917 42.059 -0.267 0.000 0.890 700 L HN 0.570 nan 8.230 nan 0.000 0.433 701 S N -0.235 115.419 115.700 -0.076 0.000 2.370 701 S HA -0.218 4.261 4.470 0.015 0.000 0.226 701 S C 1.984 176.525 174.600 -0.098 0.000 1.033 701 S CA 1.061 59.225 58.200 -0.061 0.000 1.011 701 S CB -0.455 62.603 63.200 -0.237 0.000 0.852 701 S HN 0.415 nan 8.310 nan 0.000 0.457 702 R N 0.515 120.947 120.500 -0.113 0.000 2.115 702 R HA 0.258 4.607 4.340 0.015 0.000 0.226 702 R C 2.424 178.689 176.300 -0.058 0.000 1.100 702 R CA 0.883 56.932 56.100 -0.085 0.000 0.980 702 R CB -0.451 29.804 30.300 -0.076 0.000 0.875 702 R HN 0.372 nan 8.270 nan 0.000 0.445 703 L N 1.178 122.360 121.223 -0.067 0.000 2.027 703 L HA -0.100 4.249 4.340 0.015 0.000 0.206 703 L C 0.118 176.969 176.870 -0.032 0.000 1.074 703 L CA 1.261 56.070 54.840 -0.052 0.000 0.745 703 L CB 0.022 42.029 42.059 -0.087 0.000 0.898 703 L HN 0.141 nan 8.230 nan 0.000 0.433 704 K N 0.582 120.964 120.400 -0.030 0.000 3.393 704 K HA -0.163 4.166 4.320 0.015 0.000 0.272 704 K C -1.132 175.471 176.600 0.005 0.000 1.004 704 K CA 0.248 56.535 56.287 -0.001 0.000 0.764 704 K CB -1.342 31.161 32.500 0.005 0.000 1.373 704 K HN 0.249 nan 8.250 nan 0.000 0.458 705 L N 0.505 121.725 121.223 -0.004 0.000 2.482 705 L HA 0.309 4.658 4.340 0.015 0.000 0.263 705 L C 0.517 177.397 176.870 0.017 0.000 0.957 705 L CA -0.920 53.928 54.840 0.014 0.000 0.836 705 L CB 2.143 44.215 42.059 0.021 0.000 1.324 705 L HN 0.303 nan 8.230 nan 0.000 0.406 706 S N 0.770 116.492 115.700 0.037 0.000 2.593 706 S HA 0.158 4.637 4.470 0.015 0.000 0.269 706 S C 0.832 175.477 174.600 0.075 0.000 1.334 706 S CA -0.580 57.649 58.200 0.048 0.000 1.015 706 S CB 0.884 64.115 63.200 0.052 0.000 0.912 706 S HN 0.648 nan 8.310 nan 0.000 0.541 707 N N 1.847 120.609 118.700 0.103 0.000 2.094 707 N HA -0.151 4.598 4.740 0.015 0.000 0.191 707 N C 1.069 176.654 175.510 0.126 0.000 1.023 707 N CA 1.850 55.000 53.050 0.167 0.000 0.857 707 N CB -0.873 37.725 38.487 0.184 0.000 1.013 707 N HN 0.742 nan 8.380 nan 0.000 0.426 708 D N 0.867 121.322 120.400 0.091 0.000 2.104 708 D HA -0.120 4.529 4.640 0.015 0.000 0.194 708 D C 1.861 178.207 176.300 0.075 0.000 0.994 708 D CA 1.146 55.190 54.000 0.074 0.000 0.830 708 D CB -0.069 40.767 40.800 0.060 0.000 0.959 708 D HN 0.438 nan 8.370 nan 0.000 0.452 709 E N 0.056 120.300 120.200 0.072 0.000 2.051 709 E HA -0.149 4.210 4.350 0.015 0.000 0.192 709 E C 2.301 178.953 176.600 0.086 0.000 0.991 709 E CA 0.616 57.057 56.400 0.068 0.000 0.799 709 E CB -0.070 29.664 29.700 0.057 0.000 0.748 709 E HN 0.334 nan 8.360 nan 0.000 0.449 710 I N 1.390 122.026 120.570 0.110 0.000 2.099 710 I HA -0.341 3.838 4.170 0.015 0.000 0.239 710 I C 2.704 178.915 176.117 0.155 0.000 1.066 710 I CA 1.348 62.738 61.300 0.150 0.000 1.324 710 I CB -0.426 37.712 38.000 0.230 0.000 1.037 710 I HN 0.091 nan 8.210 nan 0.000 0.401 711 K N 1.141 121.627 120.400 0.143 0.000 2.034 711 K HA -0.265 4.064 4.320 0.015 0.000 0.214 711 K C 2.368 179.031 176.600 0.104 0.000 1.051 711 K CA 1.807 58.165 56.287 0.118 0.000 0.931 711 K CB -0.175 32.370 32.500 0.075 0.000 0.715 711 K HN 0.186 nan 8.250 nan 0.000 0.446 712 R N -0.264 120.288 120.500 0.086 0.000 2.091 712 R HA -0.153 4.196 4.340 0.015 0.000 0.238 712 R C 2.358 178.706 176.300 0.079 0.000 1.136 712 R CA 1.385 57.529 56.100 0.073 0.000 0.959 712 R CB -0.324 30.012 30.300 0.061 0.000 0.856 712 R HN 0.344 nan 8.270 nan 0.000 0.437 713 A N 1.424 124.295 122.820 0.085 0.000 1.858 713 A HA -0.190 4.139 4.320 0.015 0.000 0.216 713 A C 2.063 179.702 177.584 0.092 0.000 1.190 713 A CA 1.774 53.860 52.037 0.081 0.000 0.617 713 A CB -0.595 18.454 19.000 0.083 0.000 0.827 713 A HN 0.453 nan 8.150 nan 0.000 0.443 714 I N -2.231 118.409 120.570 0.117 0.000 2.916 714 I HA -0.047 4.133 4.170 0.015 0.000 0.267 714 I C 1.566 177.760 176.117 0.129 0.000 1.263 714 I CA 1.246 62.618 61.300 0.121 0.000 1.471 714 I CB -0.300 37.783 38.000 0.140 0.000 1.089 714 I HN 0.213 nan 8.210 nan 0.000 0.468 715 L N 0.225 121.518 121.223 0.117 0.000 2.509 715 L HA 0.119 4.468 4.340 0.015 0.000 0.222 715 L C 1.131 178.070 176.870 0.114 0.000 1.123 715 L CA 0.672 55.582 54.840 0.117 0.000 0.856 715 L CB -0.348 41.765 42.059 0.090 0.000 0.985 715 L HN 0.311 nan 8.230 nan 0.000 0.456 716 T N -1.211 113.399 114.554 0.093 0.000 3.132 716 T HA 0.188 4.547 4.350 0.015 0.000 0.274 716 T C 0.771 175.503 174.700 0.053 0.000 1.011 716 T CA -0.320 61.821 62.100 0.069 0.000 0.899 716 T CB 0.425 69.324 68.868 0.052 0.000 1.089 716 T HN 0.074 nan 8.240 nan 0.000 0.543 717 M N 1.839 121.481 119.600 0.070 0.000 2.393 717 M HA -0.175 4.314 4.480 0.015 0.000 0.201 717 M C 0.102 176.410 176.300 0.013 0.000 0.403 717 M CA 0.700 56.020 55.300 0.033 0.000 0.471 717 M CB -2.315 30.270 32.600 -0.026 0.000 1.669 717 M HN 0.583 nan 8.290 nan 0.000 0.864 718 D N 0.998 121.420 120.400 0.036 0.000 2.904 718 D HA -0.197 4.452 4.640 0.015 0.000 0.231 718 D C 0.983 177.293 176.300 0.017 0.000 1.185 718 D CA 1.492 55.511 54.000 0.031 0.000 0.783 718 D CB -0.081 40.739 40.800 0.032 0.000 0.961 718 D HN 0.836 nan 8.370 nan 0.000 0.409 719 E N 0.006 120.218 120.200 0.019 0.000 2.208 719 E HA -0.170 4.189 4.350 0.015 0.000 0.193 719 E C 1.195 177.804 176.600 0.014 0.000 0.988 719 E CA 0.528 56.935 56.400 0.012 0.000 0.828 719 E CB -0.043 29.666 29.700 0.015 0.000 0.763 719 E HN 0.353 nan 8.360 nan 0.000 0.478 720 Q N 0.892 120.704 119.800 0.021 0.000 2.403 720 Q HA 0.004 4.353 4.340 0.015 0.000 0.203 720 Q C -0.214 175.797 176.000 0.019 0.000 0.932 720 Q CA 0.604 56.419 55.803 0.020 0.000 0.945 720 Q CB 0.220 28.973 28.738 0.025 0.000 1.045 720 Q HN 0.328 nan 8.270 nan 0.000 0.511 721 E N 1.467 121.678 120.200 0.018 0.000 2.210 721 E HA -0.197 4.162 4.350 0.015 0.000 0.201 721 E C -0.641 175.973 176.600 0.023 0.000 1.339 721 E CA 0.581 56.992 56.400 0.018 0.000 0.699 721 E CB -1.162 28.546 29.700 0.012 0.000 1.126 721 E HN 0.218 nan 8.360 nan 0.000 0.355 722 D N -0.194 120.224 120.400 0.029 0.000 2.389 722 D HA 0.062 4.711 4.640 0.015 0.000 0.206 722 D C 0.050 176.371 176.300 0.036 0.000 1.055 722 D CA -0.021 53.998 54.000 0.031 0.000 0.856 722 D CB 0.300 41.121 40.800 0.036 0.000 0.957 722 D HN 0.146 nan 8.370 nan 0.000 0.509 723 L N 2.362 123.610 121.223 0.042 0.000 2.313 723 L HA 0.378 4.727 4.340 0.015 0.000 0.273 723 L C -2.395 174.506 176.870 0.051 0.000 1.028 723 L CA -2.053 52.817 54.840 0.050 0.000 0.871 723 L CB 1.286 43.384 42.059 0.064 0.000 1.242 723 L HN -0.323 nan 8.230 nan 0.000 0.434 724 P HA 0.154 nan 4.420 nan 0.000 0.272 724 P C 0.562 177.907 177.300 0.075 0.000 1.223 724 P CA -0.224 62.906 63.100 0.049 0.000 0.784 724 P CB 0.832 32.554 31.700 0.036 0.000 0.923 725 K N 1.589 122.047 120.400 0.096 0.000 2.089 725 K HA -0.227 4.102 4.320 0.015 0.000 0.210 725 K C 1.488 178.178 176.600 0.150 0.000 1.048 725 K CA 2.058 58.449 56.287 0.173 0.000 0.926 725 K CB -0.543 32.050 32.500 0.156 0.000 0.714 725 K HN 0.659 nan 8.250 nan 0.000 0.448 726 D N 0.769 121.221 120.400 0.087 0.000 2.178 726 D HA -0.194 4.455 4.640 0.015 0.000 0.201 726 D C 1.820 178.132 176.300 0.019 0.000 0.980 726 D CA 1.135 55.165 54.000 0.051 0.000 0.842 726 D CB -0.041 40.782 40.800 0.039 0.000 0.948 726 D HN 0.121 nan 8.370 nan 0.000 0.472 727 M N -0.062 119.554 119.600 0.026 0.000 2.123 727 M HA -0.031 4.458 4.480 0.015 0.000 0.263 727 M C 2.439 178.742 176.300 0.005 0.000 1.069 727 M CA 0.559 55.871 55.300 0.020 0.000 1.133 727 M CB -0.835 31.781 32.600 0.027 0.000 1.356 727 M HN 0.054 nan 8.290 nan 0.000 0.415 728 L N 0.623 121.847 121.223 0.002 0.000 2.081 728 L HA -0.214 4.135 4.340 0.015 0.000 0.212 728 L C 2.440 179.156 176.870 -0.256 0.000 1.080 728 L CA 1.834 56.645 54.840 -0.048 0.000 0.754 728 L CB -1.159 40.934 42.059 0.057 0.000 0.893 728 L HN 0.423 nan 8.230 nan 0.000 0.433 729 E N -1.178 118.793 120.200 -0.382 0.000 2.110 729 E HA -0.241 4.118 4.350 0.015 0.000 0.193 729 E C 2.118 178.586 176.600 -0.219 0.000 0.988 729 E CA 0.922 57.005 56.400 -0.527 0.000 0.804 729 E CB 0.117 29.613 29.700 -0.340 0.000 0.745 729 E HN 0.459 nan 8.360 nan 0.000 0.458 730 Q N 0.120 119.877 119.800 -0.071 0.000 2.020 730 Q HA -0.117 4.232 4.340 0.015 0.000 0.198 730 Q C 2.288 178.387 176.000 0.164 0.000 0.974 730 Q CA 0.614 56.459 55.803 0.070 0.000 0.829 730 Q CB -0.416 28.383 28.738 0.103 0.000 0.894 730 Q HN 0.318 nan 8.270 nan 0.000 0.433 731 L N 0.859 122.165 121.223 0.139 0.000 2.051 731 L HA -0.199 4.150 4.340 0.015 0.000 0.214 731 L C 2.352 179.332 176.870 0.184 0.000 1.076 731 L CA 1.475 56.458 54.840 0.238 0.000 0.758 731 L CB -1.322 40.850 42.059 0.188 0.000 0.890 731 L HN 0.244 nan 8.230 nan 0.000 0.433 732 L N -1.083 120.143 121.223 0.004 0.000 2.353 732 L HA -0.237 4.112 4.340 0.015 0.000 0.220 732 L C 2.342 179.159 176.870 -0.089 0.000 1.133 732 L CA 0.984 55.783 54.840 -0.068 0.000 0.798 732 L CB -0.280 41.673 42.059 -0.176 0.000 0.922 732 L HN 0.277 nan 8.230 nan 0.000 0.445 733 K N -0.703 119.615 120.400 -0.137 0.000 2.243 733 K HA 0.020 4.349 4.320 0.015 0.000 0.201 733 K C -0.101 176.099 176.600 -0.668 0.000 1.051 733 K CA 0.662 56.688 56.287 -0.436 0.000 0.970 733 K CB 0.267 32.387 32.500 -0.632 0.000 0.755 733 K HN 0.102 nan 8.250 nan 0.000 0.465 734 F N 1.270 121.274 119.950 0.090 0.000 2.449 734 F HA 0.176 4.714 4.527 0.017 0.000 0.329 734 F C -0.279 175.614 175.800 0.154 0.000 1.245 734 F CA -1.262 56.811 58.000 0.122 0.000 1.193 734 F CB 0.785 39.883 39.000 0.164 0.000 1.425 734 F HN -0.310 nan 8.300 nan 0.000 0.544 735 V N 0.221 120.253 119.914 0.197 0.000 2.472 735 V HA 0.665 4.794 4.120 0.015 0.000 0.290 735 V C -2.275 173.863 176.094 0.074 0.000 1.037 735 V CA -2.661 59.767 62.300 0.212 0.000 0.908 735 V CB 1.363 33.328 31.823 0.237 0.000 0.985 735 V HN 0.253 nan 8.190 nan 0.000 0.454 736 P HA 0.156 nan 4.420 nan 0.000 0.260 736 P C -0.098 177.186 177.300 -0.027 0.000 1.207 736 P CA 0.314 63.377 63.100 -0.062 0.000 0.780 736 P CB 0.429 32.025 31.700 -0.174 0.000 0.789 737 E N 2.615 122.811 120.200 -0.008 0.000 2.376 737 E HA 0.042 4.401 4.350 0.015 0.000 0.254 737 E C 1.197 177.788 176.600 -0.015 0.000 1.213 737 E CA -0.668 55.725 56.400 -0.012 0.000 0.945 737 E CB 0.926 30.622 29.700 -0.007 0.000 1.057 737 E HN 0.404 nan 8.360 nan 0.000 0.479 738 K N 0.783 121.172 120.400 -0.019 0.000 2.015 738 K HA -0.262 4.067 4.320 0.015 0.000 0.216 738 K C 2.265 178.865 176.600 0.000 0.000 1.052 738 K CA 2.101 58.378 56.287 -0.016 0.000 0.937 738 K CB -0.303 32.184 32.500 -0.023 0.000 0.719 738 K HN 0.432 nan 8.250 nan 0.000 0.446 739 S N 0.972 116.677 115.700 0.007 0.000 2.368 739 S HA -0.224 4.255 4.470 0.015 0.000 0.226 739 S C 1.480 176.101 174.600 0.036 0.000 1.044 739 S CA 2.130 60.347 58.200 0.028 0.000 1.062 739 S CB -0.601 62.621 63.200 0.037 0.000 0.931 739 S HN 0.368 nan 8.310 nan 0.000 0.440 740 D N 1.521 121.939 120.400 0.029 0.000 2.092 740 D HA -0.112 4.537 4.640 0.015 0.000 0.193 740 D C 2.066 178.395 176.300 0.050 0.000 0.994 740 D CA 1.597 55.619 54.000 0.036 0.000 0.828 740 D CB -0.689 40.125 40.800 0.024 0.000 0.963 740 D HN 0.505 nan 8.370 nan 0.000 0.450 741 I N 1.477 122.066 120.570 0.030 0.000 2.118 741 I HA -0.294 3.885 4.170 0.015 0.000 0.241 741 I C 1.978 178.137 176.117 0.070 0.000 1.070 741 I CA 1.386 62.713 61.300 0.045 0.000 1.327 741 I CB -0.381 37.617 38.000 -0.003 0.000 1.034 741 I HN -0.105 nan 8.210 nan 0.000 0.405 742 D N 0.982 121.410 120.400 0.046 0.000 2.104 742 D HA -0.174 4.475 4.640 0.015 0.000 0.194 742 D C 2.287 178.617 176.300 0.050 0.000 0.994 742 D CA 1.314 55.341 54.000 0.044 0.000 0.830 742 D CB -0.440 40.382 40.800 0.036 0.000 0.959 742 D HN 0.299 nan 8.370 nan 0.000 0.452 743 L N 0.007 121.267 121.223 0.062 0.000 2.141 743 L HA -0.076 4.273 4.340 0.015 0.000 0.209 743 L C 2.232 179.166 176.870 0.106 0.000 1.094 743 L CA 0.541 55.426 54.840 0.074 0.000 0.763 743 L CB -0.041 42.061 42.059 0.073 0.000 0.908 743 L HN 0.033 nan 8.230 nan 0.000 0.437 744 L N -1.238 120.055 121.223 0.115 0.000 2.509 744 L HA -0.032 4.317 4.340 0.015 0.000 0.222 744 L C 2.339 179.257 176.870 0.079 0.000 1.123 744 L CA 0.008 54.935 54.840 0.145 0.000 0.856 744 L CB -0.237 41.928 42.059 0.177 0.000 0.985 744 L HN 0.201 nan 8.230 nan 0.000 0.456 745 E N 0.781 121.027 120.200 0.076 0.000 2.051 745 E HA -0.222 4.137 4.350 0.015 0.000 0.192 745 E C 1.483 178.022 176.600 -0.102 0.000 0.991 745 E CA 1.135 57.571 56.400 0.060 0.000 0.799 745 E CB -0.082 29.656 29.700 0.064 0.000 0.748 745 E HN 0.412 nan 8.360 nan 0.000 0.449 746 E N 0.300 120.352 120.200 -0.248 0.000 2.526 746 E HA -0.131 4.228 4.350 0.015 0.000 0.206 746 E C 0.530 176.604 176.600 -0.877 0.000 1.139 746 E CA 0.619 56.753 56.400 -0.444 0.000 0.913 746 E CB -0.273 29.110 29.700 -0.530 0.000 0.868 746 E HN 0.354 nan 8.360 nan 0.000 0.564 747 H N -1.555 117.294 119.070 -0.368 0.000 3.007 747 H HA 0.159 4.724 4.556 0.015 0.000 0.251 747 H C 0.785 175.635 175.328 -0.798 0.000 1.188 747 H CA -0.059 55.565 56.048 -0.706 0.000 1.017 747 H CB 0.465 29.964 29.762 -0.438 0.000 1.805 747 H HN 0.168 nan 8.280 nan 0.000 0.659 748 K N 0.796 120.880 120.400 -0.527 0.000 2.211 748 K HA -0.168 4.161 4.320 0.015 0.000 0.204 748 K C 1.348 177.843 176.600 -0.174 0.000 1.047 748 K CA 1.338 57.424 56.287 -0.336 0.000 0.935 748 K CB -0.219 32.290 32.500 0.016 0.000 0.728 748 K HN 0.443 nan 8.250 nan 0.000 0.452 749 H N 1.941 120.981 119.070 -0.051 0.000 2.423 749 H HA -0.050 4.515 4.556 0.015 0.000 0.297 749 H C 0.420 175.741 175.328 -0.011 0.000 1.075 749 H CA 1.197 57.237 56.048 -0.014 0.000 1.342 749 H CB -0.356 29.410 29.762 0.006 0.000 1.395 749 H HN 0.562 nan 8.280 nan 0.000 0.530 750 E N 2.006 122.132 120.200 -0.123 0.000 3.388 750 E HA 0.202 4.561 4.350 0.015 0.000 0.214 750 E C 1.075 177.588 176.600 -0.145 0.000 1.040 750 E CA -0.183 56.175 56.400 -0.070 0.000 1.327 750 E CB -0.130 29.574 29.700 0.007 0.000 1.243 750 E HN 0.376 nan 8.360 nan 0.000 0.444 751 L N -2.442 118.669 121.223 -0.187 0.000 2.551 751 L HA 0.201 4.550 4.340 0.015 0.000 0.228 751 L C 0.384 177.191 176.870 -0.105 0.000 1.153 751 L CA 0.220 54.930 54.840 -0.216 0.000 0.851 751 L CB -0.503 41.401 42.059 -0.258 0.000 0.959 751 L HN 0.016 nan 8.230 nan 0.000 0.451 752 D N 2.052 122.412 120.400 -0.065 0.000 2.458 752 D HA 0.052 4.701 4.640 0.015 0.000 0.243 752 D C 0.529 176.806 176.300 -0.039 0.000 1.146 752 D CA 0.166 54.150 54.000 -0.027 0.000 0.877 752 D CB 0.560 41.358 40.800 -0.003 0.000 1.176 752 D HN 0.120 nan 8.370 nan 0.000 0.461 753 R N 2.300 122.782 120.500 -0.031 0.000 2.672 753 R HA -0.212 4.137 4.340 0.015 0.000 0.268 753 R C -1.349 174.904 176.300 -0.080 0.000 0.935 753 R CA 0.613 56.689 56.100 -0.041 0.000 0.776 753 R CB -1.201 29.090 30.300 -0.015 0.000 1.954 753 R HN 0.581 nan 8.270 nan 0.000 0.523 754 M N 2.998 122.537 119.600 -0.102 0.000 2.267 754 M HA 0.540 5.029 4.480 0.015 0.000 0.289 754 M C -0.263 175.963 176.300 -0.123 0.000 1.043 754 M CA -0.307 54.902 55.300 -0.151 0.000 0.928 754 M CB 1.950 34.450 32.600 -0.167 0.000 1.613 754 M HN 0.566 nan 8.290 nan 0.000 0.450 755 A N 4.222 126.958 122.820 -0.140 0.000 2.622 755 A HA -0.085 4.244 4.320 0.015 0.000 0.235 755 A C 1.060 178.584 177.584 -0.099 0.000 1.013 755 A CA 0.978 52.940 52.037 -0.125 0.000 0.765 755 A CB 0.036 18.963 19.000 -0.121 0.000 0.921 755 A HN 1.118 nan 8.150 nan 0.000 0.506 756 K N 2.310 122.634 120.400 -0.127 0.000 2.052 756 K HA -0.264 4.065 4.320 0.015 0.000 0.215 756 K C 2.165 178.747 176.600 -0.029 0.000 1.053 756 K CA 2.186 58.411 56.287 -0.103 0.000 0.934 756 K CB -0.362 32.023 32.500 -0.191 0.000 0.717 756 K HN 0.870 nan 8.250 nan 0.000 0.450 757 A N 1.310 124.104 122.820 -0.042 0.000 1.873 757 A HA -0.258 4.071 4.320 0.015 0.000 0.218 757 A C 1.729 179.356 177.584 0.072 0.000 1.193 757 A CA 2.409 54.458 52.037 0.021 0.000 0.629 757 A CB -0.977 18.015 19.000 -0.014 0.000 0.826 757 A HN 0.558 nan 8.150 nan 0.000 0.447 758 D N -1.257 119.148 120.400 0.009 0.000 2.123 758 D HA -0.165 4.484 4.640 0.015 0.000 0.196 758 D C 2.131 178.452 176.300 0.035 0.000 0.992 758 D CA 1.668 55.668 54.000 0.000 0.000 0.833 758 D CB -0.118 40.638 40.800 -0.073 0.000 0.954 758 D HN 0.430 nan 8.370 nan 0.000 0.455 759 R N 0.128 120.648 120.500 0.033 0.000 2.073 759 R HA -0.144 4.205 4.340 0.015 0.000 0.234 759 R C 1.875 178.269 176.300 0.157 0.000 1.134 759 R CA 1.108 57.252 56.100 0.073 0.000 0.952 759 R CB -0.993 29.332 30.300 0.042 0.000 0.850 759 R HN 0.219 nan 8.270 nan 0.000 0.433 760 F N 0.917 120.869 119.950 0.003 0.000 2.046 760 F HA -0.133 4.402 4.527 0.014 0.000 0.297 760 F C 1.728 177.510 175.800 -0.030 0.000 1.123 760 F CA 1.775 59.766 58.000 -0.014 0.000 1.199 760 F CB -0.649 38.331 39.000 -0.034 0.000 0.972 760 F HN 0.037 nan 8.300 nan 0.000 0.474 761 L N -0.924 120.170 121.223 -0.215 0.000 2.081 761 L HA -0.268 4.081 4.340 0.015 0.000 0.212 761 L C 2.518 179.234 176.870 -0.256 0.000 1.080 761 L CA 1.887 56.532 54.840 -0.325 0.000 0.754 761 L CB -1.114 40.901 42.059 -0.073 0.000 0.893 761 L HN 0.283 nan 8.230 nan 0.000 0.433 762 F N 1.113 120.934 119.950 -0.214 0.000 2.074 762 F HA -0.161 4.375 4.527 0.015 0.000 0.293 762 F C 2.643 178.326 175.800 -0.196 0.000 1.116 762 F CA 1.452 59.354 58.000 -0.163 0.000 1.212 762 F CB -0.183 38.761 39.000 -0.093 0.000 0.998 762 F HN -0.040 nan 8.300 nan 0.000 0.471 763 E N 0.260 120.415 120.200 -0.075 0.000 2.114 763 E HA -0.252 4.108 4.350 0.015 0.000 0.199 763 E C 2.184 178.568 176.600 -0.360 0.000 1.008 763 E CA 1.792 58.092 56.400 -0.166 0.000 0.810 763 E CB -0.497 29.206 29.700 0.004 0.000 0.739 763 E HN 0.428 nan 8.360 nan 0.000 0.456 764 M N 0.248 119.519 119.600 -0.548 0.000 2.156 764 M HA -0.067 4.422 4.480 0.015 0.000 0.264 764 M C 2.446 178.347 176.300 -0.666 0.000 1.067 764 M CA 1.371 56.220 55.300 -0.752 0.000 1.131 764 M CB -1.431 30.346 32.600 -1.373 0.000 1.368 764 M HN 0.069 nan 8.290 nan 0.000 0.416 765 S N 0.452 115.797 115.700 -0.591 0.000 2.465 765 S HA -0.115 4.364 4.470 0.015 0.000 0.241 765 S C 1.649 176.021 174.600 -0.380 0.000 1.000 765 S CA 0.767 58.715 58.200 -0.420 0.000 0.964 765 S CB -0.358 62.637 63.200 -0.342 0.000 0.763 765 S HN 0.335 nan 8.310 nan 0.000 0.512 766 R N 0.852 121.068 120.500 -0.475 0.000 2.310 766 R HA 0.422 4.771 4.340 0.015 0.000 0.202 766 R C 0.245 176.427 176.300 -0.197 0.000 0.933 766 R CA -0.150 55.723 56.100 -0.378 0.000 1.054 766 R CB -0.841 29.174 30.300 -0.475 0.000 0.985 766 R HN 0.526 nan 8.270 nan 0.000 0.489 767 I N 1.832 122.307 120.570 -0.158 0.000 2.365 767 I HA 0.070 4.249 4.170 0.015 0.000 0.291 767 I C 0.397 176.523 176.117 0.016 0.000 1.004 767 I CA -0.956 60.323 61.300 -0.035 0.000 1.311 767 I CB 0.988 39.019 38.000 0.051 0.000 1.401 767 I HN -0.056 nan 8.210 nan 0.000 0.491 768 N N 4.824 123.538 118.700 0.023 0.000 2.452 768 N HA -0.042 4.707 4.740 0.015 0.000 0.266 768 N C 0.150 175.725 175.510 0.108 0.000 1.209 768 N CA 0.351 53.427 53.050 0.044 0.000 0.929 768 N CB 0.136 38.628 38.487 0.008 0.000 1.063 768 N HN 0.528 nan 8.380 nan 0.000 0.472 769 H N 1.458 120.481 119.070 -0.079 0.000 2.770 769 H HA -0.249 4.317 4.556 0.016 0.000 0.309 769 H C 0.227 175.501 175.328 -0.089 0.000 1.206 769 H CA 0.953 56.913 56.048 -0.147 0.000 1.147 769 H CB -1.969 27.636 29.762 -0.262 0.000 1.422 769 H HN 0.736 nan 8.280 nan 0.000 0.420 770 Y N 0.578 120.850 120.300 -0.047 0.000 2.114 770 Y HA -0.331 4.228 4.550 0.015 0.000 0.282 770 Y C 2.532 178.396 175.900 -0.060 0.000 1.165 770 Y CA 2.534 60.601 58.100 -0.055 0.000 1.148 770 Y CB -0.030 38.381 38.460 -0.082 0.000 0.972 770 Y HN 0.392 nan 8.280 nan 0.000 0.504 771 Q N 0.635 120.342 119.800 -0.155 0.000 1.935 771 Q HA -0.290 4.059 4.340 0.015 0.000 0.212 771 Q C 2.240 178.086 176.000 -0.256 0.000 1.008 771 Q CA 2.764 58.427 55.803 -0.234 0.000 0.868 771 Q CB -0.705 27.944 28.738 -0.148 0.000 0.946 771 Q HN 0.766 nan 8.270 nan 0.000 0.418 772 Q N 0.095 119.759 119.800 -0.227 0.000 2.096 772 Q HA -0.172 4.177 4.340 0.015 0.000 0.204 772 Q C 1.929 177.880 176.000 -0.083 0.000 0.982 772 Q CA 1.207 56.913 55.803 -0.162 0.000 0.850 772 Q CB -0.673 27.941 28.738 -0.206 0.000 0.901 772 Q HN 0.380 nan 8.270 nan 0.000 0.422 773 R N 0.556 120.985 120.500 -0.118 0.000 2.103 773 R HA -0.040 4.309 4.340 0.015 0.000 0.242 773 R C 2.504 178.799 176.300 -0.009 0.000 1.142 773 R CA 1.005 57.090 56.100 -0.025 0.000 0.960 773 R CB -0.594 29.675 30.300 -0.051 0.000 0.858 773 R HN 0.320 nan 8.270 nan 0.000 0.439 774 L N 0.665 121.772 121.223 -0.194 0.000 1.961 774 L HA -0.190 4.159 4.340 0.015 0.000 0.209 774 L C 2.730 179.594 176.870 -0.009 0.000 1.075 774 L CA 1.266 56.005 54.840 -0.169 0.000 0.749 774 L CB -0.474 41.353 42.059 -0.387 0.000 0.890 774 L HN 0.178 nan 8.230 nan 0.000 0.433 775 Q N -0.094 119.690 119.800 -0.027 0.000 2.224 775 Q HA -0.250 4.099 4.340 0.015 0.000 0.213 775 Q C 2.239 178.325 176.000 0.144 0.000 0.998 775 Q CA 2.325 58.173 55.803 0.075 0.000 0.895 775 Q CB -0.320 28.418 28.738 0.000 0.000 0.926 775 Q HN 0.473 nan 8.270 nan 0.000 0.417 776 S N 0.400 116.175 115.700 0.125 0.000 2.355 776 S HA -0.120 4.359 4.470 0.015 0.000 0.222 776 S C 1.813 176.487 174.600 0.123 0.000 1.031 776 S CA 0.911 59.214 58.200 0.171 0.000 0.993 776 S CB -0.287 63.082 63.200 0.283 0.000 0.859 776 S HN 0.338 nan 8.310 nan 0.000 0.453 777 L N 0.945 122.231 121.223 0.105 0.000 2.079 777 L HA -0.093 4.256 4.340 0.015 0.000 0.210 777 L C 1.994 178.910 176.870 0.076 0.000 1.081 777 L CA 1.772 56.638 54.840 0.044 0.000 0.752 777 L CB -0.948 41.150 42.059 0.065 0.000 0.896 777 L HN 0.354 nan 8.230 nan 0.000 0.433 778 Y N -0.693 119.618 120.300 0.019 0.000 2.133 778 Y HA -0.270 4.287 4.550 0.013 0.000 0.287 778 Y C 2.401 178.344 175.900 0.071 0.000 1.134 778 Y CA 1.770 59.891 58.100 0.036 0.000 1.133 778 Y CB -1.009 37.481 38.460 0.050 0.000 0.987 778 Y HN 0.276 nan 8.280 nan 0.000 0.502 779 F N 1.554 121.398 119.950 -0.177 0.000 2.120 779 F HA -0.215 4.320 4.527 0.013 0.000 0.300 779 F C 2.507 178.174 175.800 -0.223 0.000 1.095 779 F CA 2.340 60.211 58.000 -0.216 0.000 1.249 779 F CB -0.515 38.447 39.000 -0.064 0.000 0.995 779 F HN -0.001 nan 8.300 nan 0.000 0.480 780 K N 0.806 121.009 120.400 -0.328 0.000 2.002 780 K HA -0.192 4.137 4.320 0.015 0.000 0.209 780 K C 2.030 178.361 176.600 -0.449 0.000 1.048 780 K CA 1.511 57.313 56.287 -0.808 0.000 0.930 780 K CB -0.302 31.676 32.500 -0.871 0.000 0.714 780 K HN 0.196 nan 8.250 nan 0.000 0.438 781 K N 1.010 121.247 120.400 -0.271 0.000 2.103 781 K HA -0.096 4.233 4.320 0.015 0.000 0.207 781 K C 0.786 177.283 176.600 -0.171 0.000 1.048 781 K CA 1.096 57.286 56.287 -0.161 0.000 0.930 781 K CB -0.049 32.416 32.500 -0.059 0.000 0.716 781 K HN 0.166 nan 8.250 nan 0.000 0.444 782 K N 0.162 120.390 120.400 -0.286 0.000 2.457 782 K HA 0.128 4.457 4.320 0.015 0.000 0.226 782 K C -0.070 176.384 176.600 -0.243 0.000 1.114 782 K CA -0.215 55.905 56.287 -0.279 0.000 1.089 782 K CB 0.290 32.521 32.500 -0.449 0.000 1.739 782 K HN -0.032 nan 8.250 nan 0.000 0.473 783 F N 0.013 119.761 119.950 -0.337 0.000 2.570 783 F HA 0.207 4.743 4.527 0.014 0.000 0.290 783 F C 1.792 177.498 175.800 -0.156 0.000 0.910 783 F CA 0.282 58.081 58.000 -0.334 0.000 1.119 783 F CB 0.068 38.887 39.000 -0.302 0.000 0.922 783 F HN 0.232 nan 8.300 nan 0.000 0.703 784 A N 1.395 124.164 122.820 -0.084 0.000 1.858 784 A HA -0.188 4.142 4.320 0.015 0.000 0.216 784 A C 2.061 179.546 177.584 -0.164 0.000 1.190 784 A CA 2.074 54.041 52.037 -0.118 0.000 0.617 784 A CB -1.116 17.870 19.000 -0.024 0.000 0.827 784 A HN 0.601 nan 8.150 nan 0.000 0.443 785 E N 0.099 120.225 120.200 -0.123 0.000 2.021 785 E HA -0.293 4.066 4.350 0.015 0.000 0.200 785 E C 2.142 178.661 176.600 -0.135 0.000 1.015 785 E CA 1.394 57.731 56.400 -0.105 0.000 0.824 785 E CB -0.539 29.114 29.700 -0.078 0.000 0.762 785 E HN 0.578 nan 8.360 nan 0.000 0.454 786 R N 0.601 120.999 120.500 -0.171 0.000 2.096 786 R HA -0.149 4.200 4.340 0.015 0.000 0.240 786 R C 2.645 178.828 176.300 -0.194 0.000 1.139 786 R CA 1.594 57.597 56.100 -0.163 0.000 0.952 786 R CB -0.783 29.417 30.300 -0.167 0.000 0.854 786 R HN 0.186 nan 8.270 nan 0.000 0.436 787 V N 0.799 120.510 119.914 -0.338 0.000 2.427 787 V HA -0.194 3.935 4.120 0.015 0.000 0.248 787 V C 2.171 178.167 176.094 -0.163 0.000 1.051 787 V CA 2.023 64.149 62.300 -0.290 0.000 1.048 787 V CB -0.388 31.164 31.823 -0.452 0.000 0.666 787 V HN 0.428 nan 8.190 nan 0.000 0.456 788 A N 0.882 123.613 122.820 -0.149 0.000 1.877 788 A HA -0.251 4.078 4.320 0.015 0.000 0.216 788 A C 2.020 179.560 177.584 -0.073 0.000 1.186 788 A CA 1.897 53.877 52.037 -0.094 0.000 0.620 788 A CB -0.662 18.291 19.000 -0.078 0.000 0.822 788 A HN 0.870 nan 8.150 nan 0.000 0.443 789 E N -0.416 119.742 120.200 -0.071 0.000 2.516 789 E HA 0.037 4.396 4.350 0.015 0.000 0.199 789 E C 1.053 177.625 176.600 -0.046 0.000 1.069 789 E CA 1.009 57.379 56.400 -0.051 0.000 0.876 789 E CB -0.086 29.590 29.700 -0.041 0.000 0.843 789 E HN 0.331 nan 8.360 nan 0.000 0.530 790 V N 0.533 120.415 119.914 -0.053 0.000 3.085 790 V HA -0.015 4.114 4.120 0.015 0.000 0.245 790 V C 2.096 178.161 176.094 -0.050 0.000 1.114 790 V CA 0.640 62.916 62.300 -0.040 0.000 1.108 790 V CB -0.081 31.730 31.823 -0.021 0.000 0.798 790 V HN 0.117 nan 8.190 nan 0.000 0.471 791 K N 1.055 121.420 120.400 -0.059 0.000 2.009 791 K HA -0.142 4.187 4.320 0.015 0.000 0.210 791 K C -0.096 176.468 176.600 -0.060 0.000 1.049 791 K CA 2.135 58.385 56.287 -0.062 0.000 0.929 791 K CB -1.275 31.187 32.500 -0.063 0.000 0.714 791 K HN 0.439 nan 8.250 nan 0.000 0.440 792 P HA -0.176 nan 4.420 nan 0.000 0.218 792 P C 0.645 177.907 177.300 -0.064 0.000 1.149 792 P CA 1.545 64.612 63.100 -0.056 0.000 0.817 792 P CB 0.051 31.722 31.700 -0.048 0.000 0.785 793 K N -0.242 120.122 120.400 -0.059 0.000 2.026 793 K HA -0.070 4.259 4.320 0.015 0.000 0.208 793 K C 2.237 178.790 176.600 -0.079 0.000 1.048 793 K CA 1.005 57.253 56.287 -0.066 0.000 0.929 793 K CB -0.966 31.504 32.500 -0.051 0.000 0.713 793 K HN -0.035 nan 8.250 nan 0.000 0.439 794 V N 1.746 121.618 119.914 -0.070 0.000 2.427 794 V HA -0.236 3.894 4.120 0.015 0.000 0.248 794 V C 2.274 178.321 176.094 -0.077 0.000 1.051 794 V CA 2.079 64.335 62.300 -0.073 0.000 1.048 794 V CB -0.105 31.677 31.823 -0.069 0.000 0.666 794 V HN 0.325 nan 8.190 nan 0.000 0.456 795 E N 0.885 121.040 120.200 -0.076 0.000 2.047 795 E HA -0.119 4.240 4.350 0.015 0.000 0.191 795 E C 2.078 178.621 176.600 -0.094 0.000 0.987 795 E CA 1.853 58.208 56.400 -0.074 0.000 0.799 795 E CB -0.662 28.999 29.700 -0.066 0.000 0.752 795 E HN 0.575 nan 8.360 nan 0.000 0.449 796 A N 0.501 123.254 122.820 -0.113 0.000 2.032 796 A HA -0.156 4.173 4.320 0.015 0.000 0.221 796 A C 2.289 179.725 177.584 -0.247 0.000 1.165 796 A CA 1.650 53.588 52.037 -0.164 0.000 0.645 796 A CB -0.700 18.209 19.000 -0.153 0.000 0.807 796 A HN 0.407 nan 8.150 nan 0.000 0.453 797 I N -1.760 118.697 120.570 -0.189 0.000 2.400 797 I HA -0.120 4.059 4.170 0.015 0.000 0.248 797 I C 2.606 178.688 176.117 -0.059 0.000 1.109 797 I CA 0.991 62.187 61.300 -0.174 0.000 1.425 797 I CB -0.389 37.539 38.000 -0.121 0.000 1.094 797 I HN 0.358 nan 8.210 nan 0.000 0.425 798 R N 1.001 121.470 120.500 -0.052 0.000 2.088 798 R HA -0.223 4.126 4.340 0.015 0.000 0.232 798 R C 2.534 178.823 176.300 -0.018 0.000 1.136 798 R CA 2.308 58.397 56.100 -0.020 0.000 0.926 798 R CB -0.444 29.832 30.300 -0.040 0.000 0.837 798 R HN 0.209 nan 8.270 nan 0.000 0.429 799 S N -0.684 114.982 115.700 -0.057 0.000 2.359 799 S HA -0.117 4.362 4.470 0.015 0.000 0.224 799 S C 1.964 176.532 174.600 -0.053 0.000 1.035 799 S CA 1.677 59.846 58.200 -0.053 0.000 1.018 799 S CB -0.629 62.527 63.200 -0.073 0.000 0.876 799 S HN 0.637 nan 8.310 nan 0.000 0.448 800 G N 0.357 109.055 108.800 -0.169 0.000 2.433 800 G HA2 -0.146 3.823 3.960 0.015 0.000 0.216 800 G HA3 -0.146 3.823 3.960 0.015 0.000 0.216 800 G C 1.678 176.702 174.900 0.206 0.000 1.186 800 G CA 1.092 46.042 45.100 -0.250 0.000 0.779 800 G HN 0.580 nan 8.290 nan 0.000 0.543 801 S N 0.174 116.079 115.700 0.342 0.000 2.374 801 S HA -0.168 4.311 4.470 0.015 0.000 0.227 801 S C 2.090 176.858 174.600 0.281 0.000 1.037 801 S CA 1.693 60.153 58.200 0.434 0.000 1.024 801 S CB -0.244 63.143 63.200 0.311 0.000 0.861 801 S HN 0.678 nan 8.310 nan 0.000 0.456 802 E N 0.973 121.271 120.200 0.163 0.000 2.015 802 E HA -0.171 4.189 4.350 0.015 0.000 0.191 802 E C 2.031 178.745 176.600 0.191 0.000 0.991 802 E CA 1.093 57.572 56.400 0.132 0.000 0.802 802 E CB -0.127 29.605 29.700 0.052 0.000 0.759 802 E HN 0.533 nan 8.360 nan 0.000 0.447 803 E N 0.116 120.397 120.200 0.136 0.000 2.086 803 E HA -0.257 4.102 4.350 0.015 0.000 0.205 803 E C 2.241 178.930 176.600 0.148 0.000 1.027 803 E CA 2.002 58.472 56.400 0.117 0.000 0.830 803 E CB -0.224 29.519 29.700 0.071 0.000 0.751 803 E HN 0.218 nan 8.360 nan 0.000 0.456 804 V N 0.881 120.904 119.914 0.183 0.000 2.392 804 V HA -0.264 3.866 4.120 0.015 0.000 0.249 804 V C 2.080 178.368 176.094 0.323 0.000 1.059 804 V CA 1.949 64.340 62.300 0.150 0.000 1.051 804 V CB -0.660 31.242 31.823 0.132 0.000 0.658 804 V HN 0.210 nan 8.190 nan 0.000 0.455 805 F N 2.001 122.072 119.950 0.202 0.000 2.234 805 F HA -0.136 4.399 4.527 0.014 0.000 0.299 805 F C 2.384 178.196 175.800 0.020 0.000 1.087 805 F CA 1.787 59.835 58.000 0.079 0.000 1.340 805 F CB 0.034 38.994 39.000 -0.067 0.000 1.031 805 F HN 0.164 nan 8.300 nan 0.000 0.500 806 R N -0.755 119.854 120.500 0.180 0.000 2.432 806 R HA 0.253 4.602 4.340 0.015 0.000 0.260 806 R C 0.570 176.903 176.300 0.056 0.000 0.935 806 R CA 0.156 56.315 56.100 0.098 0.000 1.080 806 R CB -0.295 30.101 30.300 0.159 0.000 1.155 806 R HN 0.090 nan 8.270 nan 0.000 0.531 807 S N 0.404 116.144 115.700 0.067 0.000 2.488 807 S HA 0.214 4.693 4.470 0.015 0.000 0.278 807 S C 1.211 175.837 174.600 0.044 0.000 1.259 807 S CA -0.218 58.019 58.200 0.061 0.000 1.061 807 S CB 1.097 64.341 63.200 0.073 0.000 0.910 807 S HN 0.465 nan 8.310 nan 0.000 0.491 808 G N 4.059 112.881 108.800 0.036 0.000 2.396 808 G HA2 0.014 3.983 3.960 0.015 0.000 0.214 808 G HA3 0.014 3.983 3.960 0.015 0.000 0.214 808 G C 1.589 176.508 174.900 0.031 0.000 1.166 808 G CA 0.584 45.698 45.100 0.023 0.000 0.793 808 G HN 0.935 nan 8.290 nan 0.000 0.533 809 A N 0.650 123.500 122.820 0.049 0.000 1.917 809 A HA -0.035 4.294 4.320 0.015 0.000 0.219 809 A C 2.342 179.969 177.584 0.073 0.000 1.182 809 A CA 1.840 53.913 52.037 0.061 0.000 0.633 809 A CB -0.437 18.608 19.000 0.075 0.000 0.819 809 A HN 0.500 nan 8.150 nan 0.000 0.448 810 L N -0.377 120.901 121.223 0.092 0.000 2.072 810 L HA -0.041 4.308 4.340 0.015 0.000 0.205 810 L C 2.192 179.120 176.870 0.095 0.000 1.079 810 L CA 2.556 57.474 54.840 0.129 0.000 0.752 810 L CB -0.625 41.524 42.059 0.150 0.000 0.906 810 L HN 0.418 nan 8.230 nan 0.000 0.436 811 K N -0.919 119.511 120.400 0.051 0.000 2.026 811 K HA -0.256 4.073 4.320 0.015 0.000 0.208 811 K C 2.249 178.815 176.600 -0.057 0.000 1.048 811 K CA 1.685 57.967 56.287 -0.008 0.000 0.929 811 K CB -0.115 32.359 32.500 -0.045 0.000 0.713 811 K HN 0.367 nan 8.250 nan 0.000 0.439 812 Q N 0.808 120.565 119.800 -0.073 0.000 2.170 812 Q HA -0.128 4.221 4.340 0.015 0.000 0.203 812 Q C 1.895 177.771 176.000 -0.207 0.000 0.976 812 Q CA 1.057 56.751 55.803 -0.181 0.000 0.858 812 Q CB -0.266 28.354 28.738 -0.196 0.000 0.907 812 Q HN 0.281 nan 8.270 nan 0.000 0.433 813 L N -0.252 120.925 121.223 -0.077 0.000 1.970 813 L HA -0.182 4.167 4.340 0.015 0.000 0.212 813 L C 1.873 178.732 176.870 -0.019 0.000 1.071 813 L CA 1.716 56.546 54.840 -0.017 0.000 0.751 813 L CB -1.113 41.012 42.059 0.111 0.000 0.889 813 L HN 0.360 nan 8.230 nan 0.000 0.432 814 L N 0.297 121.527 121.223 0.010 0.000 2.043 814 L HA -0.244 4.105 4.340 0.015 0.000 0.212 814 L C 2.640 179.498 176.870 -0.020 0.000 1.075 814 L CA 1.865 56.725 54.840 0.033 0.000 0.752 814 L CB -1.000 41.029 42.059 -0.049 0.000 0.891 814 L HN 0.394 nan 8.230 nan 0.000 0.432 815 E N -0.433 119.702 120.200 -0.108 0.000 2.038 815 E HA -0.212 4.147 4.350 0.015 0.000 0.195 815 E C 2.180 178.680 176.600 -0.168 0.000 1.000 815 E CA 1.838 58.155 56.400 -0.137 0.000 0.803 815 E CB -0.009 29.580 29.700 -0.185 0.000 0.750 815 E HN 0.253 nan 8.360 nan 0.000 0.448 816 V N 0.373 120.120 119.914 -0.277 0.000 2.407 816 V HA -0.240 3.889 4.120 0.015 0.000 0.248 816 V C 2.403 178.225 176.094 -0.454 0.000 1.055 816 V CA 1.423 63.469 62.300 -0.424 0.000 1.049 816 V CB -0.317 31.212 31.823 -0.490 0.000 0.662 816 V HN 0.225 nan 8.190 nan 0.000 0.455 817 V N -0.207 119.619 119.914 -0.147 0.000 2.287 817 V HA -0.270 3.859 4.120 0.015 0.000 0.248 817 V C 2.416 178.596 176.094 0.144 0.000 1.053 817 V CA 2.236 64.578 62.300 0.070 0.000 1.027 817 V CB -0.615 31.320 31.823 0.187 0.000 0.646 817 V HN 0.533 nan 8.190 nan 0.000 0.447 818 L N 0.811 122.170 121.223 0.228 0.000 2.043 818 L HA -0.197 4.152 4.340 0.015 0.000 0.212 818 L C 2.443 179.380 176.870 0.112 0.000 1.075 818 L CA 2.526 57.509 54.840 0.239 0.000 0.752 818 L CB -0.957 41.192 42.059 0.149 0.000 0.891 818 L HN 0.247 nan 8.230 nan 0.000 0.432 819 A N -0.664 122.166 122.820 0.016 0.000 1.851 819 A HA -0.235 4.094 4.320 0.015 0.000 0.216 819 A C 2.106 179.801 177.584 0.185 0.000 1.195 819 A CA 2.061 54.112 52.037 0.024 0.000 0.622 819 A CB -1.150 17.790 19.000 -0.099 0.000 0.831 819 A HN 0.448 nan 8.150 nan 0.000 0.444 820 F N 0.230 120.244 119.950 0.107 0.000 2.027 820 F HA -0.173 4.363 4.527 0.015 0.000 0.297 820 F C 2.802 178.661 175.800 0.097 0.000 1.129 820 F CA 0.959 59.037 58.000 0.129 0.000 1.195 820 F CB -1.533 37.535 39.000 0.113 0.000 0.960 820 F HN 0.269 nan 8.300 nan 0.000 0.485 821 G N -0.254 108.706 108.800 0.268 0.000 2.469 821 G HA2 -0.297 3.673 3.960 0.015 0.000 0.220 821 G HA3 -0.297 3.673 3.960 0.015 0.000 0.220 821 G C 1.679 176.640 174.900 0.101 0.000 1.136 821 G CA 1.155 46.321 45.100 0.111 0.000 0.759 821 G HN 0.319 nan 8.290 nan 0.000 0.562 822 N N -0.751 118.028 118.700 0.131 0.000 2.171 822 N HA -0.071 4.678 4.740 0.015 0.000 0.184 822 N C 1.859 177.470 175.510 0.168 0.000 1.021 822 N CA 0.835 53.947 53.050 0.102 0.000 0.854 822 N CB -0.289 38.238 38.487 0.067 0.000 0.994 822 N HN 0.391 nan 8.380 nan 0.000 0.426 823 Y N 1.827 122.169 120.300 0.071 0.000 2.220 823 Y HA 0.032 4.591 4.550 0.015 0.000 0.291 823 Y C 2.192 178.115 175.900 0.039 0.000 1.129 823 Y CA 0.947 59.086 58.100 0.065 0.000 1.161 823 Y CB -0.186 38.342 38.460 0.113 0.000 0.997 823 Y HN -0.105 nan 8.280 nan 0.000 0.522 824 M N 0.754 120.418 119.600 0.106 0.000 3.633 824 M HA -0.210 4.279 4.480 0.015 0.000 0.301 824 M C 0.590 176.848 176.300 -0.070 0.000 1.113 824 M CA 1.548 56.829 55.300 -0.032 0.000 1.060 824 M CB -1.406 31.198 32.600 0.007 0.000 1.100 824 M HN 0.293 nan 8.290 nan 0.000 0.641 825 N N 2.843 121.518 118.700 -0.042 0.000 2.598 825 N HA 0.011 4.760 4.740 0.015 0.000 0.300 825 N C -0.303 175.182 175.510 -0.041 0.000 1.224 825 N CA 0.186 53.207 53.050 -0.049 0.000 1.125 825 N CB -0.442 38.020 38.487 -0.042 0.000 1.468 825 N HN 0.442 nan 8.380 nan 0.000 0.504 826 K N 0.469 120.834 120.400 -0.058 0.000 2.462 826 K HA 0.497 4.826 4.320 0.015 0.000 0.257 826 K C 0.910 177.489 176.600 -0.036 0.000 1.062 826 K CA 0.121 56.381 56.287 -0.044 0.000 0.923 826 K CB 0.165 32.625 32.500 -0.065 0.000 1.210 826 K HN 0.332 nan 8.250 nan 0.000 0.502 827 G N -0.209 108.575 108.800 -0.027 0.000 2.481 827 G HA2 -0.329 3.641 3.960 0.015 0.000 0.230 827 G HA3 -0.329 3.641 3.960 0.015 0.000 0.230 827 G C 0.204 175.094 174.900 -0.016 0.000 1.210 827 G CA 0.380 45.467 45.100 -0.021 0.000 0.936 827 G HN 0.791 nan 8.290 nan 0.000 0.583 828 Q N 0.120 119.912 119.800 -0.014 0.000 2.360 828 Q HA 0.145 4.494 4.340 0.015 0.000 0.202 828 Q C 2.061 178.052 176.000 -0.014 0.000 0.915 828 Q CA 0.131 55.928 55.803 -0.011 0.000 0.943 828 Q CB -0.044 28.690 28.738 -0.007 0.000 1.064 828 Q HN 0.428 nan 8.270 nan 0.000 0.511 829 R N -0.256 120.233 120.500 -0.019 0.000 2.299 829 R HA 0.129 4.478 4.340 0.015 0.000 0.197 829 R C 0.812 177.099 176.300 -0.022 0.000 0.971 829 R CA 0.701 56.788 56.100 -0.021 0.000 1.030 829 R CB 0.326 30.610 30.300 -0.025 0.000 0.932 829 R HN 0.267 nan 8.270 nan 0.000 0.477 830 G N -0.108 108.677 108.800 -0.025 0.000 3.099 830 G HA2 0.132 4.101 3.960 0.015 0.000 0.151 830 G HA3 0.132 4.101 3.960 0.015 0.000 0.151 830 G C -0.395 174.465 174.900 -0.068 0.000 1.265 830 G CA -0.511 44.570 45.100 -0.033 0.000 0.981 830 G HN 0.172 nan 8.290 nan 0.000 0.601 831 N N -0.469 118.169 118.700 -0.104 0.000 2.725 831 N HA -0.125 4.624 4.740 0.015 0.000 0.251 831 N C 0.052 175.352 175.510 -0.350 0.000 1.031 831 N CA 0.761 53.687 53.050 -0.206 0.000 0.720 831 N CB -1.435 36.985 38.487 -0.112 0.000 0.930 831 N HN 0.920 nan 8.380 nan 0.000 0.543 832 A N -0.607 122.029 122.820 -0.307 0.000 2.303 832 A HA 0.638 4.967 4.320 0.015 0.000 0.317 832 A C 0.486 177.799 177.584 -0.452 0.000 1.149 832 A CA -0.411 51.469 52.037 -0.261 0.000 0.822 832 A CB 0.701 19.675 19.000 -0.043 0.000 1.131 832 A HN 0.294 nan 8.150 nan 0.000 0.493 833 Y N 0.768 121.078 120.300 0.016 0.000 2.445 833 Y HA 0.439 4.998 4.550 0.015 0.000 0.247 833 Y C 1.328 177.186 175.900 -0.070 0.000 1.129 833 Y CA 0.681 58.768 58.100 -0.022 0.000 1.251 833 Y CB 0.977 39.417 38.460 -0.033 0.000 1.176 833 Y HN 0.924 nan 8.280 nan 0.000 0.522 834 G N -0.069 108.750 108.800 0.032 0.000 2.466 834 G HA2 0.448 4.417 3.960 0.015 0.000 0.291 834 G HA3 0.448 4.417 3.960 0.015 0.000 0.291 834 G C -1.911 172.978 174.900 -0.018 0.000 1.460 834 G CA -0.739 44.284 45.100 -0.128 0.000 0.791 834 G HN -0.014 nan 8.290 nan 0.000 0.505 835 F N -1.413 118.528 119.950 -0.015 0.000 2.645 835 F HA 0.757 5.293 4.527 0.014 0.000 0.310 835 F C -0.280 175.498 175.800 -0.038 0.000 1.102 835 F CA -1.790 56.193 58.000 -0.029 0.000 0.952 835 F CB 1.164 40.139 39.000 -0.042 0.000 1.326 835 F HN 0.449 nan 8.300 nan 0.000 0.456 836 K N 2.352 122.901 120.400 0.248 0.000 2.484 836 K HA 0.154 4.483 4.320 0.015 0.000 0.280 836 K C 0.995 177.679 176.600 0.139 0.000 1.013 836 K CA 0.160 56.517 56.287 0.115 0.000 1.029 836 K CB 0.854 33.379 32.500 0.043 0.000 0.902 836 K HN 0.714 nan 8.250 nan 0.000 0.481 837 I N 1.045 121.598 120.570 -0.029 0.000 2.315 837 I HA -0.355 3.824 4.170 0.015 0.000 0.251 837 I C 2.148 178.091 176.117 -0.291 0.000 1.125 837 I CA 1.596 62.771 61.300 -0.208 0.000 1.392 837 I CB -1.196 36.446 38.000 -0.597 0.000 1.065 837 I HN 0.628 nan 8.210 nan 0.000 0.424 838 S N 0.434 115.990 115.700 -0.239 0.000 2.387 838 S HA -0.256 4.223 4.470 0.015 0.000 0.230 838 S C 2.079 176.573 174.600 -0.177 0.000 1.035 838 S CA 1.522 59.592 58.200 -0.216 0.000 1.014 838 S CB -1.302 61.814 63.200 -0.141 0.000 0.836 838 S HN 0.537 nan 8.310 nan 0.000 0.466 839 S N 2.178 117.797 115.700 -0.136 0.000 2.413 839 S HA -0.110 4.369 4.470 0.015 0.000 0.237 839 S C 1.672 176.114 174.600 -0.263 0.000 1.044 839 S CA 1.529 59.601 58.200 -0.213 0.000 1.024 839 S CB -0.786 62.203 63.200 -0.352 0.000 0.829 839 S HN 0.492 nan 8.310 nan 0.000 0.475 840 L N 1.576 122.628 121.223 -0.285 0.000 2.021 840 L HA -0.200 4.149 4.340 0.015 0.000 0.215 840 L C 1.581 178.372 176.870 -0.133 0.000 1.074 840 L CA 1.221 55.832 54.840 -0.382 0.000 0.760 840 L CB -0.566 41.047 42.059 -0.744 0.000 0.889 840 L HN 0.337 nan 8.230 nan 0.000 0.433 841 N N 0.294 118.941 118.700 -0.087 0.000 2.551 841 N HA -0.064 4.685 4.740 0.015 0.000 0.199 841 N C 0.725 176.226 175.510 -0.016 0.000 1.277 841 N CA 0.688 53.746 53.050 0.014 0.000 0.870 841 N CB 0.159 38.640 38.487 -0.010 0.000 1.028 841 N HN 0.454 nan 8.380 nan 0.000 0.452 842 K N -0.303 120.065 120.400 -0.052 0.000 2.447 842 K HA 0.314 4.643 4.320 0.015 0.000 0.205 842 K C 1.312 177.880 176.600 -0.053 0.000 1.059 842 K CA -0.112 56.140 56.287 -0.057 0.000 1.065 842 K CB 0.838 33.287 32.500 -0.085 0.000 0.885 842 K HN 0.038 nan 8.250 nan 0.000 0.545 843 I N 1.042 121.595 120.570 -0.028 0.000 2.252 843 I HA -0.200 3.979 4.170 0.015 0.000 0.245 843 I C 2.364 178.482 176.117 0.003 0.000 1.102 843 I CA 1.213 62.509 61.300 -0.006 0.000 1.385 843 I CB -0.193 37.849 38.000 0.070 0.000 1.064 843 I HN 0.091 nan 8.210 nan 0.000 0.414 844 A N 0.436 123.261 122.820 0.008 0.000 2.070 844 A HA -0.212 4.117 4.320 0.015 0.000 0.220 844 A C 1.779 179.360 177.584 -0.003 0.000 1.159 844 A CA 1.765 53.798 52.037 -0.007 0.000 0.656 844 A CB -0.567 18.419 19.000 -0.022 0.000 0.800 844 A HN 0.335 nan 8.150 nan 0.000 0.453 845 D N 0.056 120.448 120.400 -0.013 0.000 2.182 845 D HA -0.056 4.593 4.640 0.015 0.000 0.201 845 D C 0.487 176.773 176.300 -0.022 0.000 0.986 845 D CA 1.241 55.230 54.000 -0.019 0.000 0.847 845 D CB -0.547 40.236 40.800 -0.029 0.000 0.942 845 D HN 0.292 nan 8.370 nan 0.000 0.467 846 T N 2.797 117.333 114.554 -0.030 0.000 2.752 846 T HA 0.134 4.493 4.350 0.015 0.000 0.295 846 T C 0.364 175.045 174.700 -0.032 0.000 0.923 846 T CA -0.406 61.669 62.100 -0.042 0.000 1.112 846 T CB 0.804 69.635 68.868 -0.061 0.000 0.884 846 T HN -0.138 nan 8.240 nan 0.000 0.525 847 K N 2.236 122.616 120.400 -0.034 0.000 2.130 847 K HA 0.412 4.741 4.320 0.015 0.000 0.268 847 K C 0.579 177.148 176.600 -0.052 0.000 0.983 847 K CA -0.569 55.703 56.287 -0.024 0.000 0.893 847 K CB 1.634 34.123 32.500 -0.017 0.000 1.066 847 K HN 0.547 nan 8.250 nan 0.000 0.450 848 S N 0.476 116.146 115.700 -0.050 0.000 2.584 848 S HA 0.006 4.485 4.470 0.015 0.000 0.270 848 S C 1.167 175.725 174.600 -0.070 0.000 1.346 848 S CA 0.118 58.268 58.200 -0.083 0.000 1.018 848 S CB 0.418 63.572 63.200 -0.075 0.000 0.899 848 S HN 0.607 nan 8.310 nan 0.000 0.542 849 S N 3.242 118.893 115.700 -0.081 0.000 2.503 849 S HA 0.112 4.591 4.470 0.015 0.000 0.217 849 S C 1.626 176.195 174.600 -0.052 0.000 0.999 849 S CA -0.234 57.928 58.200 -0.063 0.000 0.914 849 S CB -0.195 62.964 63.200 -0.068 0.000 0.782 849 S HN 0.654 nan 8.310 nan 0.000 0.520 850 I N 2.048 122.585 120.570 -0.055 0.000 2.277 850 I HA 0.200 4.379 4.170 0.015 0.000 0.243 850 I C 0.357 176.453 176.117 -0.035 0.000 1.094 850 I CA 1.073 62.349 61.300 -0.041 0.000 1.393 850 I CB -0.726 37.250 38.000 -0.039 0.000 1.078 850 I HN 0.351 nan 8.210 nan 0.000 0.417 851 D N 0.199 120.576 120.400 -0.038 0.000 2.936 851 D HA 0.135 4.784 4.640 0.015 0.000 0.238 851 D C 0.581 176.860 176.300 -0.034 0.000 1.248 851 D CA -0.352 53.627 54.000 -0.036 0.000 0.903 851 D CB 1.607 42.383 40.800 -0.040 0.000 1.544 851 D HN 0.145 nan 8.370 nan 0.000 0.543 852 K N 1.805 122.188 120.400 -0.029 0.000 2.574 852 K HA 0.072 4.401 4.320 0.015 0.000 0.193 852 K C 0.654 177.246 176.600 -0.014 0.000 1.035 852 K CA 0.710 56.984 56.287 -0.021 0.000 0.982 852 K CB 0.182 32.672 32.500 -0.018 0.000 0.795 852 K HN 0.238 nan 8.250 nan 0.000 0.491 853 N N 0.553 119.235 118.700 -0.030 0.000 2.368 853 N HA 0.159 4.908 4.740 0.015 0.000 0.178 853 N C -0.216 175.241 175.510 -0.088 0.000 1.076 853 N CA -0.177 52.847 53.050 -0.042 0.000 0.889 853 N CB 0.454 38.901 38.487 -0.066 0.000 1.040 853 N HN 0.096 nan 8.380 nan 0.000 0.463 854 I N 1.771 122.292 120.570 -0.082 0.000 2.294 854 I HA 0.033 4.213 4.170 0.015 0.000 0.295 854 I C 0.328 176.512 176.117 0.112 0.000 1.098 854 I CA 0.203 61.454 61.300 -0.081 0.000 1.277 854 I CB 0.858 38.830 38.000 -0.047 0.000 1.434 854 I HN -0.095 nan 8.210 nan 0.000 0.498 855 T N 5.032 119.844 114.554 0.429 0.000 2.922 855 T HA 0.158 4.517 4.350 0.015 0.000 0.285 855 T C 0.998 175.807 174.700 0.182 0.000 1.005 855 T CA -0.605 61.654 62.100 0.265 0.000 1.061 855 T CB 1.114 70.113 68.868 0.218 0.000 1.007 855 T HN 0.491 nan 8.240 nan 0.000 0.502 856 L N 4.586 125.845 121.223 0.061 0.000 2.103 856 L HA -0.104 4.245 4.340 0.015 0.000 0.215 856 L C 2.164 179.100 176.870 0.108 0.000 1.080 856 L CA 1.781 56.643 54.840 0.037 0.000 0.764 856 L CB -0.831 41.212 42.059 -0.027 0.000 0.890 856 L HN 0.756 nan 8.230 nan 0.000 0.435 857 L N -1.673 119.576 121.223 0.045 0.000 2.083 857 L HA -0.249 4.100 4.340 0.015 0.000 0.209 857 L C 2.603 179.464 176.870 -0.014 0.000 1.083 857 L CA 1.279 56.125 54.840 0.011 0.000 0.752 857 L CB -0.546 41.447 42.059 -0.110 0.000 0.899 857 L HN 0.469 nan 8.230 nan 0.000 0.433 858 H N -1.707 117.417 119.070 0.091 0.000 2.319 858 H HA -0.245 4.320 4.556 0.015 0.000 0.299 858 H C 1.991 177.393 175.328 0.124 0.000 1.092 858 H CA 2.145 58.243 56.048 0.084 0.000 1.302 858 H CB -0.452 29.353 29.762 0.071 0.000 1.373 858 H HN 0.385 nan 8.280 nan 0.000 0.497 859 Y N 1.343 121.726 120.300 0.139 0.000 2.089 859 Y HA -0.203 4.356 4.550 0.015 0.000 0.282 859 Y C 2.821 178.811 175.900 0.149 0.000 1.139 859 Y CA 1.176 59.326 58.100 0.083 0.000 1.123 859 Y CB -0.795 37.644 38.460 -0.035 0.000 0.980 859 Y HN 0.066 nan 8.280 nan 0.000 0.493 860 L N -0.115 121.267 121.223 0.265 0.000 2.051 860 L HA -0.307 4.042 4.340 0.015 0.000 0.214 860 L C 2.276 179.256 176.870 0.184 0.000 1.076 860 L CA 2.135 57.219 54.840 0.407 0.000 0.758 860 L CB -0.614 41.731 42.059 0.476 0.000 0.890 860 L HN 0.422 nan 8.230 nan 0.000 0.433 861 I N -0.298 120.347 120.570 0.125 0.000 2.142 861 I HA -0.322 3.857 4.170 0.015 0.000 0.240 861 I C 2.611 178.754 176.117 0.043 0.000 1.078 861 I CA 1.915 63.260 61.300 0.076 0.000 1.343 861 I CB -0.640 37.390 38.000 0.051 0.000 1.046 861 I HN 0.438 nan 8.210 nan 0.000 0.405 862 T N 0.862 115.424 114.554 0.014 0.000 2.684 862 T HA -0.211 4.148 4.350 0.015 0.000 0.267 862 T C 1.829 176.494 174.700 -0.059 0.000 1.036 862 T CA 1.643 63.730 62.100 -0.021 0.000 1.148 862 T CB -0.926 67.926 68.868 -0.027 0.000 0.863 862 T HN 0.479 nan 8.240 nan 0.000 0.436 863 I N 0.414 120.894 120.570 -0.150 0.000 2.315 863 I HA 0.039 4.218 4.170 0.015 0.000 0.248 863 I C 2.346 178.483 176.117 0.033 0.000 1.117 863 I CA 0.741 61.983 61.300 -0.097 0.000 1.404 863 I CB -0.950 36.956 38.000 -0.157 0.000 1.071 863 I HN 0.055 nan 8.210 nan 0.000 0.419 864 V N 1.518 121.481 119.914 0.081 0.000 2.407 864 V HA -0.213 3.916 4.120 0.015 0.000 0.248 864 V C 2.651 178.825 176.094 0.135 0.000 1.055 864 V CA 2.192 64.585 62.300 0.154 0.000 1.049 864 V CB -0.783 31.113 31.823 0.121 0.000 0.662 864 V HN 0.530 nan 8.190 nan 0.000 0.455 865 E N -0.340 119.904 120.200 0.073 0.000 2.204 865 E HA -0.171 4.188 4.350 0.015 0.000 0.194 865 E C 1.519 178.136 176.600 0.029 0.000 0.989 865 E CA 0.782 57.214 56.400 0.053 0.000 0.824 865 E CB -0.203 29.518 29.700 0.035 0.000 0.756 865 E HN 0.518 nan 8.360 nan 0.000 0.477 866 N N 0.148 118.856 118.700 0.012 0.000 2.235 866 N HA 0.041 4.790 4.740 0.015 0.000 0.209 866 N C 0.312 175.787 175.510 -0.058 0.000 1.122 866 N CA 0.225 53.264 53.050 -0.018 0.000 0.845 866 N CB 0.438 38.915 38.487 -0.017 0.000 1.004 866 N HN 0.046 nan 8.380 nan 0.000 0.499 867 K N -0.972 119.377 120.400 -0.085 0.000 2.618 867 K HA 0.114 4.443 4.320 0.015 0.000 0.205 867 K C -1.010 175.201 176.600 -0.648 0.000 1.445 867 K CA -0.009 56.105 56.287 -0.289 0.000 1.034 867 K CB 1.085 33.450 32.500 -0.225 0.000 1.209 867 K HN -0.003 nan 8.250 nan 0.000 0.627 868 Y N -0.617 119.676 120.300 -0.012 0.000 2.813 868 Y HA 0.148 4.707 4.550 0.016 0.000 0.269 868 Y C -2.449 173.453 175.900 0.002 0.000 0.963 868 Y CA -1.242 56.854 58.100 -0.007 0.000 1.147 868 Y CB 1.182 39.635 38.460 -0.013 0.000 1.174 868 Y HN -0.061 nan 8.280 nan 0.000 0.606 869 P HA -0.246 nan 4.420 nan 0.000 0.217 869 P C 1.790 179.134 177.300 0.073 0.000 1.148 869 P CA 2.339 65.474 63.100 0.058 0.000 0.828 869 P CB 0.232 31.944 31.700 0.020 0.000 0.783 870 S N -1.227 114.528 115.700 0.090 0.000 2.400 870 S HA -0.152 4.327 4.470 0.015 0.000 0.232 870 S C 1.971 176.619 174.600 0.080 0.000 1.025 870 S CA 1.380 59.627 58.200 0.079 0.000 0.993 870 S CB -1.764 61.487 63.200 0.086 0.000 0.808 870 S HN -0.021 nan 8.310 nan 0.000 0.478 871 V N 2.057 122.031 119.914 0.100 0.000 2.568 871 V HA -0.114 4.015 4.120 0.015 0.000 0.253 871 V C 2.463 178.602 176.094 0.074 0.000 1.072 871 V CA 1.224 63.577 62.300 0.087 0.000 1.084 871 V CB -0.840 31.040 31.823 0.096 0.000 0.676 871 V HN 0.482 nan 8.190 nan 0.000 0.469 872 L N 0.838 122.100 121.223 0.065 0.000 2.137 872 L HA -0.189 4.160 4.340 0.015 0.000 0.213 872 L C 1.581 178.478 176.870 0.044 0.000 1.085 872 L CA 1.937 56.807 54.840 0.049 0.000 0.760 872 L CB -1.565 40.519 42.059 0.041 0.000 0.893 872 L HN 0.540 nan 8.230 nan 0.000 0.434 873 N N -0.226 118.503 118.700 0.047 0.000 2.413 873 N HA -0.024 4.725 4.740 0.015 0.000 0.207 873 N C 1.425 176.965 175.510 0.051 0.000 1.206 873 N CA -0.057 53.019 53.050 0.043 0.000 0.832 873 N CB -0.122 38.389 38.487 0.040 0.000 1.037 873 N HN 0.140 nan 8.380 nan 0.000 0.467 874 L N 0.775 122.034 121.223 0.060 0.000 1.994 874 L HA -0.163 4.186 4.340 0.015 0.000 0.208 874 L C 1.134 178.046 176.870 0.070 0.000 1.071 874 L CA 1.910 56.797 54.840 0.077 0.000 0.745 874 L CB -0.575 41.543 42.059 0.099 0.000 0.892 874 L HN 0.151 nan 8.230 nan 0.000 0.431 875 N N -0.537 118.195 118.700 0.054 0.000 2.166 875 N HA -0.198 4.551 4.740 0.015 0.000 0.186 875 N C 1.562 177.096 175.510 0.039 0.000 1.019 875 N CA 1.518 54.596 53.050 0.046 0.000 0.856 875 N CB -0.259 38.246 38.487 0.029 0.000 0.993 875 N HN 0.460 nan 8.380 nan 0.000 0.426 876 E N 0.721 120.942 120.200 0.035 0.000 2.107 876 E HA -0.138 4.222 4.350 0.015 0.000 0.191 876 E C 1.162 177.781 176.600 0.032 0.000 0.982 876 E CA 0.983 57.401 56.400 0.029 0.000 0.809 876 E CB -0.252 29.464 29.700 0.026 0.000 0.756 876 E HN 0.663 nan 8.360 nan 0.000 0.459 877 E N 0.554 120.779 120.200 0.041 0.000 2.476 877 E HA 0.032 4.391 4.350 0.015 0.000 0.191 877 E C 0.467 177.096 176.600 0.048 0.000 1.064 877 E CA 0.211 56.637 56.400 0.044 0.000 0.866 877 E CB 0.141 29.870 29.700 0.049 0.000 0.952 877 E HN 0.240 nan 8.360 nan 0.000 0.492 878 L N 1.629 122.880 121.223 0.047 0.000 3.393 878 L HA 0.292 4.641 4.340 0.015 0.000 0.319 878 L C 1.756 178.649 176.870 0.038 0.000 1.309 878 L CA -0.323 54.547 54.840 0.050 0.000 0.962 878 L CB 0.319 42.423 42.059 0.075 0.000 1.391 878 L HN 0.097 nan 8.230 nan 0.000 0.607 879 R N -1.412 119.101 120.500 0.023 0.000 2.152 879 R HA -0.116 4.233 4.340 0.015 0.000 0.232 879 R C 0.278 176.575 176.300 -0.005 0.000 1.117 879 R CA 1.610 57.717 56.100 0.012 0.000 0.981 879 R CB -0.172 30.132 30.300 0.007 0.000 0.870 879 R HN 0.160 nan 8.270 nan 0.000 0.451 880 D N 0.415 120.801 120.400 -0.024 0.000 2.339 880 D HA 0.113 4.762 4.640 0.015 0.000 0.217 880 D C 1.487 177.726 176.300 -0.102 0.000 1.050 880 D CA 0.062 54.023 54.000 -0.065 0.000 0.856 880 D CB 0.260 41.008 40.800 -0.087 0.000 0.922 880 D HN 0.134 nan 8.370 nan 0.000 0.518 881 I N 1.320 121.866 120.570 -0.040 0.000 2.142 881 I HA -0.157 4.022 4.170 0.015 0.000 0.240 881 I C -0.596 175.532 176.117 0.019 0.000 1.078 881 I CA 1.383 62.685 61.300 0.004 0.000 1.343 881 I CB -1.789 36.294 38.000 0.138 0.000 1.046 881 I HN 0.003 nan 8.210 nan 0.000 0.405 882 P HA -0.160 nan 4.420 nan 0.000 0.214 882 P C 0.832 178.133 177.300 0.001 0.000 1.163 882 P CA 1.224 64.345 63.100 0.035 0.000 0.883 882 P CB -0.085 31.631 31.700 0.027 0.000 0.788 883 Q N -1.067 118.712 119.800 -0.035 0.000 2.639 883 Q HA 0.312 4.661 4.340 0.015 0.000 0.301 883 Q C 0.605 176.537 176.000 -0.112 0.000 1.029 883 Q CA 0.211 55.981 55.803 -0.055 0.000 0.936 883 Q CB -0.464 28.242 28.738 -0.053 0.000 1.354 883 Q HN 0.201 nan 8.270 nan 0.000 0.417 884 A N -1.347 121.395 122.820 -0.129 0.000 2.604 884 A HA 0.325 4.654 4.320 0.015 0.000 0.157 884 A C 1.426 178.966 177.584 -0.073 0.000 1.680 884 A CA 0.508 52.385 52.037 -0.267 0.000 1.227 884 A CB -0.135 18.461 19.000 -0.674 0.000 1.493 884 A HN 0.300 nan 8.150 nan 0.000 0.453 885 A N 0.701 123.557 122.820 0.060 0.000 2.119 885 A HA 0.115 4.444 4.320 0.015 0.000 0.216 885 A C 1.765 179.422 177.584 0.121 0.000 1.152 885 A CA 1.514 53.672 52.037 0.202 0.000 0.708 885 A CB -0.285 18.829 19.000 0.191 0.000 0.805 885 A HN 0.433 nan 8.150 nan 0.000 0.460 886 K N -0.383 120.050 120.400 0.055 0.000 2.262 886 K HA 0.145 4.474 4.320 0.015 0.000 0.200 886 K C 0.004 176.617 176.600 0.022 0.000 1.049 886 K CA 0.147 56.455 56.287 0.035 0.000 0.979 886 K CB 0.103 32.611 32.500 0.013 0.000 0.773 886 K HN 0.233 nan 8.250 nan 0.000 0.474 887 V N 3.495 123.411 119.914 0.003 0.000 2.493 887 V HA -0.059 4.070 4.120 0.015 0.000 0.292 887 V C -0.052 176.040 176.094 -0.003 0.000 1.016 887 V CA -0.209 62.080 62.300 -0.017 0.000 1.097 887 V CB 0.076 31.864 31.823 -0.059 0.000 0.947 887 V HN 0.249 nan 8.190 nan 0.000 0.479 888 N N 4.577 123.275 118.700 -0.004 0.000 2.485 888 N HA 0.250 4.999 4.740 0.015 0.000 0.243 888 N C 0.570 176.074 175.510 -0.011 0.000 0.987 888 N CA -0.572 52.480 53.050 0.004 0.000 0.940 888 N CB 1.256 39.753 38.487 0.016 0.000 1.122 888 N HN 0.625 nan 8.380 nan 0.000 0.509 889 M N 2.772 122.356 119.600 -0.027 0.000 2.089 889 M HA -0.167 4.322 4.480 0.015 0.000 0.257 889 M C 1.428 177.729 176.300 0.001 0.000 1.071 889 M CA 1.927 57.208 55.300 -0.031 0.000 1.096 889 M CB -0.782 31.796 32.600 -0.037 0.000 1.330 889 M HN 0.619 nan 8.290 nan 0.000 0.403 890 T N 0.031 114.594 114.554 0.015 0.000 2.529 890 T HA -0.257 4.102 4.350 0.015 0.000 0.261 890 T C 1.624 176.337 174.700 0.021 0.000 1.110 890 T CA 1.997 64.111 62.100 0.023 0.000 1.192 890 T CB -0.517 68.368 68.868 0.028 0.000 0.864 890 T HN 0.605 nan 8.240 nan 0.000 0.407 891 E N 0.442 120.654 120.200 0.020 0.000 2.113 891 E HA -0.220 4.139 4.350 0.015 0.000 0.210 891 E C 2.227 178.839 176.600 0.020 0.000 1.040 891 E CA 1.355 57.767 56.400 0.021 0.000 0.847 891 E CB -0.299 29.411 29.700 0.017 0.000 0.755 891 E HN 0.266 nan 8.360 nan 0.000 0.459 892 L N 1.566 122.795 121.223 0.011 0.000 2.013 892 L HA -0.236 4.113 4.340 0.015 0.000 0.212 892 L C 1.845 178.729 176.870 0.023 0.000 1.073 892 L CA 2.197 57.042 54.840 0.008 0.000 0.753 892 L CB -1.151 40.901 42.059 -0.012 0.000 0.890 892 L HN 0.243 nan 8.230 nan 0.000 0.432 893 D N -0.159 120.255 120.400 0.024 0.000 2.182 893 D HA -0.200 4.449 4.640 0.015 0.000 0.201 893 D C 2.144 178.475 176.300 0.052 0.000 0.986 893 D CA 1.051 55.073 54.000 0.037 0.000 0.847 893 D CB 0.174 40.993 40.800 0.033 0.000 0.942 893 D HN 0.432 nan 8.370 nan 0.000 0.467 894 K N 0.642 121.070 120.400 0.046 0.000 1.973 894 K HA -0.124 4.205 4.320 0.015 0.000 0.212 894 K C 2.103 178.743 176.600 0.065 0.000 1.047 894 K CA 1.022 57.340 56.287 0.051 0.000 0.937 894 K CB -0.117 32.409 32.500 0.042 0.000 0.721 894 K HN 0.119 nan 8.250 nan 0.000 0.440 895 E N 0.559 120.794 120.200 0.058 0.000 2.233 895 E HA -0.216 4.143 4.350 0.015 0.000 0.199 895 E C 1.909 178.571 176.600 0.104 0.000 1.004 895 E CA 0.927 57.367 56.400 0.065 0.000 0.819 895 E CB -0.056 29.669 29.700 0.041 0.000 0.738 895 E HN 0.234 nan 8.360 nan 0.000 0.478 896 I N 0.292 120.933 120.570 0.117 0.000 2.233 896 I HA -0.185 3.994 4.170 0.015 0.000 0.243 896 I C 2.441 178.696 176.117 0.230 0.000 1.093 896 I CA 1.033 62.453 61.300 0.200 0.000 1.380 896 I CB -1.090 36.996 38.000 0.145 0.000 1.067 896 I HN 0.036 nan 8.210 nan 0.000 0.413 897 S N 0.211 115.999 115.700 0.147 0.000 2.368 897 S HA -0.167 4.312 4.470 0.015 0.000 0.225 897 S C 2.073 176.728 174.600 0.092 0.000 1.030 897 S CA 1.980 60.252 58.200 0.119 0.000 0.999 897 S CB -0.190 63.057 63.200 0.079 0.000 0.844 897 S HN 0.444 nan 8.310 nan 0.000 0.459 898 T N 2.673 117.282 114.554 0.092 0.000 2.685 898 T HA -0.126 4.233 4.350 0.015 0.000 0.268 898 T C 1.637 176.417 174.700 0.132 0.000 1.034 898 T CA 1.577 63.735 62.100 0.097 0.000 1.149 898 T CB -0.412 68.520 68.868 0.107 0.000 0.860 898 T HN 0.309 nan 8.240 nan 0.000 0.449 899 L N -0.024 121.276 121.223 0.128 0.000 2.072 899 L HA 0.005 4.354 4.340 0.015 0.000 0.205 899 L C 2.756 179.495 176.870 -0.218 0.000 1.079 899 L CA 1.221 56.103 54.840 0.069 0.000 0.752 899 L CB -0.448 41.572 42.059 -0.065 0.000 0.906 899 L HN 0.157 nan 8.230 nan 0.000 0.436 900 R N 0.713 121.134 120.500 -0.131 0.000 2.082 900 R HA -0.187 4.162 4.340 0.015 0.000 0.228 900 R C 2.645 178.906 176.300 -0.064 0.000 1.140 900 R CA 2.150 58.225 56.100 -0.040 0.000 0.920 900 R CB -0.436 30.012 30.300 0.246 0.000 0.828 900 R HN 0.383 nan 8.270 nan 0.000 0.430 901 S N -0.373 115.306 115.700 -0.034 0.000 2.365 901 S HA -0.126 4.353 4.470 0.015 0.000 0.225 901 S C 2.219 176.699 174.600 -0.201 0.000 1.039 901 S CA 1.192 59.346 58.200 -0.076 0.000 1.033 901 S CB -1.373 61.800 63.200 -0.045 0.000 0.887 901 S HN 0.608 nan 8.310 nan 0.000 0.447 902 G N 1.916 110.540 108.800 -0.294 0.000 2.476 902 G HA2 -0.135 3.834 3.960 0.015 0.000 0.218 902 G HA3 -0.135 3.834 3.960 0.015 0.000 0.218 902 G C 1.473 175.760 174.900 -1.021 0.000 1.164 902 G CA 1.056 45.688 45.100 -0.781 0.000 0.768 902 G HN 0.485 nan 8.290 nan 0.000 0.560 903 L N -0.211 120.677 121.223 -0.559 0.000 1.994 903 L HA -0.081 4.268 4.340 0.015 0.000 0.208 903 L C 3.028 179.780 176.870 -0.195 0.000 1.071 903 L CA 1.480 56.157 54.840 -0.271 0.000 0.745 903 L CB -0.353 41.626 42.059 -0.133 0.000 0.892 903 L HN 0.197 nan 8.230 nan 0.000 0.431 904 K N -0.286 120.027 120.400 -0.146 0.000 2.074 904 K HA -0.246 4.083 4.320 0.015 0.000 0.209 904 K C 2.045 178.592 176.600 -0.089 0.000 1.048 904 K CA 1.580 57.820 56.287 -0.080 0.000 0.926 904 K CB -0.148 32.321 32.500 -0.052 0.000 0.713 904 K HN 0.338 nan 8.250 nan 0.000 0.444 905 A N 0.785 123.512 122.820 -0.155 0.000 1.865 905 A HA -0.160 4.169 4.320 0.015 0.000 0.217 905 A C 2.336 179.877 177.584 -0.071 0.000 1.191 905 A CA 1.901 53.859 52.037 -0.132 0.000 0.623 905 A CB -0.820 18.059 19.000 -0.202 0.000 0.826 905 A HN 0.127 nan 8.150 nan 0.000 0.444 906 V N 0.079 119.928 119.914 -0.108 0.000 2.287 906 V HA -0.324 3.805 4.120 0.015 0.000 0.248 906 V C 2.441 178.599 176.094 0.105 0.000 1.053 906 V CA 2.508 64.835 62.300 0.046 0.000 1.027 906 V CB -1.010 30.868 31.823 0.093 0.000 0.646 906 V HN 0.663 nan 8.190 nan 0.000 0.447 907 E N -0.112 120.111 120.200 0.039 0.000 2.051 907 E HA -0.192 4.167 4.350 0.015 0.000 0.192 907 E C 2.307 178.961 176.600 0.090 0.000 0.991 907 E CA 1.880 58.314 56.400 0.056 0.000 0.799 907 E CB -0.360 29.352 29.700 0.019 0.000 0.748 907 E HN 0.611 nan 8.360 nan 0.000 0.449 908 T N 0.977 115.571 114.554 0.066 0.000 2.684 908 T HA -0.177 4.182 4.350 0.015 0.000 0.267 908 T C 1.658 176.444 174.700 0.145 0.000 1.036 908 T CA 1.581 63.730 62.100 0.082 0.000 1.148 908 T CB -0.247 68.644 68.868 0.038 0.000 0.863 908 T HN 0.153 nan 8.240 nan 0.000 0.436 909 E N 0.556 120.850 120.200 0.156 0.000 2.150 909 E HA -0.037 4.322 4.350 0.015 0.000 0.193 909 E C 1.982 178.784 176.600 0.336 0.000 0.985 909 E CA 0.396 56.922 56.400 0.208 0.000 0.814 909 E CB -0.264 29.545 29.700 0.180 0.000 0.752 909 E HN 0.205 nan 8.360 nan 0.000 0.466 910 L N 1.283 122.752 121.223 0.411 0.000 2.027 910 L HA -0.159 4.191 4.340 0.015 0.000 0.206 910 L C 1.891 178.923 176.870 0.270 0.000 1.074 910 L CA 1.910 57.030 54.840 0.467 0.000 0.745 910 L CB -0.453 41.756 42.059 0.250 0.000 0.898 910 L HN 0.066 nan 8.230 nan 0.000 0.433 911 E N -1.559 118.751 120.200 0.183 0.000 2.038 911 E HA -0.311 4.048 4.350 0.015 0.000 0.195 911 E C 2.151 178.808 176.600 0.095 0.000 1.000 911 E CA 1.816 58.285 56.400 0.115 0.000 0.803 911 E CB -0.451 29.306 29.700 0.094 0.000 0.750 911 E HN 0.614 nan 8.360 nan 0.000 0.448 912 Y N 1.637 121.958 120.300 0.035 0.000 2.053 912 Y HA -0.340 4.220 4.550 0.016 0.000 0.277 912 Y C 2.374 178.235 175.900 -0.065 0.000 1.159 912 Y CA 1.961 60.050 58.100 -0.018 0.000 1.125 912 Y CB -0.195 38.260 38.460 -0.007 0.000 0.969 912 Y HN 0.033 nan 8.280 nan 0.000 0.492 913 Q N 0.754 120.589 119.800 0.057 0.000 2.197 913 Q HA -0.217 4.132 4.340 0.015 0.000 0.207 913 Q C 2.117 178.080 176.000 -0.062 0.000 0.984 913 Q CA 1.800 57.576 55.803 -0.046 0.000 0.869 913 Q CB -0.346 28.411 28.738 0.031 0.000 0.906 913 Q HN 0.584 nan 8.270 nan 0.000 0.426 914 K N 0.425 120.821 120.400 -0.007 0.000 2.211 914 K HA -0.040 4.289 4.320 0.015 0.000 0.203 914 K C 1.754 178.298 176.600 -0.093 0.000 1.050 914 K CA 1.104 57.382 56.287 -0.014 0.000 0.945 914 K CB 0.046 32.558 32.500 0.020 0.000 0.732 914 K HN 0.176 nan 8.250 nan 0.000 0.451 915 S N 0.644 116.231 115.700 -0.189 0.000 2.710 915 S HA 0.063 4.542 4.470 0.015 0.000 0.224 915 S C 0.296 174.734 174.600 -0.270 0.000 0.948 915 S CA -0.239 57.830 58.200 -0.219 0.000 0.949 915 S CB 0.122 63.171 63.200 -0.251 0.000 0.778 915 S HN 0.036 nan 8.310 nan 0.000 0.498 916 Q N 1.513 121.161 119.800 -0.254 0.000 2.345 916 Q HA 0.528 4.877 4.340 0.015 0.000 0.268 916 Q C -2.952 172.980 176.000 -0.113 0.000 1.054 916 Q CA -2.268 53.405 55.803 -0.216 0.000 0.835 916 Q CB 1.004 29.588 28.738 -0.256 0.000 1.339 916 Q HN 0.160 nan 8.270 nan 0.000 0.447 917 P HA 0.181 nan 4.420 nan 0.000 0.268 917 P C -2.228 175.053 177.300 -0.032 0.000 1.204 917 P CA -0.733 62.338 63.100 -0.049 0.000 0.768 917 P CB -0.241 31.435 31.700 -0.041 0.000 0.842 918 P HA 0.094 nan 4.420 nan 0.000 0.272 918 P C -0.638 176.663 177.300 0.002 0.000 1.243 918 P CA 0.170 63.270 63.100 -0.000 0.000 0.803 918 P CB 0.468 32.170 31.700 0.003 0.000 0.974 919 Q N -0.510 119.298 119.800 0.013 0.000 2.578 919 Q HA 0.299 4.648 4.340 0.015 0.000 0.284 919 Q C -2.692 173.322 176.000 0.023 0.000 0.960 919 Q CA -1.595 54.217 55.803 0.015 0.000 0.809 919 Q CB 1.729 30.475 28.738 0.014 0.000 1.462 919 Q HN 0.358 nan 8.270 nan 0.000 0.392 920 P HA 0.081 nan 4.420 nan 0.000 0.271 920 P C 0.478 177.797 177.300 0.032 0.000 1.233 920 P CA 0.839 63.954 63.100 0.025 0.000 0.764 920 P CB 0.599 32.311 31.700 0.021 0.000 0.825 921 G N 2.957 111.779 108.800 0.036 0.000 2.199 921 G HA2 -0.225 3.744 3.960 0.015 0.000 0.254 921 G HA3 -0.225 3.744 3.960 0.015 0.000 0.254 921 G C 0.222 175.157 174.900 0.059 0.000 0.982 921 G CA 0.174 45.300 45.100 0.044 0.000 0.632 921 G HN 0.677 nan 8.290 nan 0.000 0.529 922 D N 1.079 121.517 120.400 0.062 0.000 2.563 922 D HA 0.287 4.937 4.640 0.015 0.000 0.222 922 D C 1.060 177.427 176.300 0.111 0.000 1.145 922 D CA -0.277 53.776 54.000 0.089 0.000 1.001 922 D CB -0.251 40.593 40.800 0.073 0.000 1.049 922 D HN 0.373 nan 8.370 nan 0.000 0.515 923 K N 2.447 122.911 120.400 0.107 0.000 2.745 923 K HA 0.029 4.359 4.320 0.015 0.000 0.223 923 K C 0.995 177.664 176.600 0.115 0.000 1.057 923 K CA -0.430 55.910 56.287 0.089 0.000 1.217 923 K CB 0.172 32.702 32.500 0.050 0.000 0.993 923 K HN 0.319 nan 8.250 nan 0.000 0.478 924 F N 0.917 120.884 119.950 0.029 0.000 1.990 924 F HA -0.282 4.254 4.527 0.014 0.000 0.294 924 F C 2.013 177.837 175.800 0.040 0.000 1.177 924 F CA 1.483 59.505 58.000 0.037 0.000 1.167 924 F CB -0.448 38.582 39.000 0.049 0.000 0.971 924 F HN -0.193 nan 8.300 nan 0.000 0.483 925 V N 0.098 120.206 119.914 0.325 0.000 2.311 925 V HA -0.415 3.714 4.120 0.015 0.000 0.256 925 V C 2.628 178.723 176.094 0.001 0.000 1.077 925 V CA 2.171 64.563 62.300 0.154 0.000 1.067 925 V CB -1.536 30.392 31.823 0.175 0.000 0.659 925 V HN 0.617 nan 8.190 nan 0.000 0.451 926 S N -0.434 115.275 115.700 0.016 0.000 2.378 926 S HA -0.213 4.266 4.470 0.015 0.000 0.221 926 S C 1.950 176.522 174.600 -0.046 0.000 1.037 926 S CA 2.304 60.500 58.200 -0.007 0.000 1.069 926 S CB -0.391 62.814 63.200 0.009 0.000 1.006 926 S HN 0.320 nan 8.310 nan 0.000 0.423 927 V N 1.698 121.566 119.914 -0.077 0.000 2.287 927 V HA -0.146 3.983 4.120 0.015 0.000 0.248 927 V C 2.538 178.549 176.094 -0.138 0.000 1.053 927 V CA 1.981 64.220 62.300 -0.103 0.000 1.027 927 V CB -0.812 30.939 31.823 -0.120 0.000 0.646 927 V HN 0.502 nan 8.190 nan 0.000 0.447 928 V N 0.975 120.709 119.914 -0.300 0.000 2.358 928 V HA -0.199 3.930 4.120 0.015 0.000 0.246 928 V C 2.664 178.712 176.094 -0.077 0.000 1.047 928 V CA 1.983 64.115 62.300 -0.281 0.000 1.035 928 V CB -1.020 30.357 31.823 -0.743 0.000 0.658 928 V HN 0.739 nan 8.190 nan 0.000 0.452 929 S N 0.976 116.629 115.700 -0.079 0.000 2.383 929 S HA -0.355 4.124 4.470 0.015 0.000 0.229 929 S C 1.977 176.565 174.600 -0.020 0.000 1.030 929 S CA 1.851 60.034 58.200 -0.028 0.000 1.002 929 S CB -0.538 62.655 63.200 -0.013 0.000 0.829 929 S HN 0.601 nan 8.310 nan 0.000 0.467 930 Q N 1.051 120.846 119.800 -0.008 0.000 2.079 930 Q HA -0.057 4.292 4.340 0.015 0.000 0.200 930 Q C 1.726 177.751 176.000 0.041 0.000 0.974 930 Q CA 1.538 57.345 55.803 0.007 0.000 0.840 930 Q CB -0.874 27.870 28.738 0.010 0.000 0.898 930 Q HN 0.530 nan 8.270 nan 0.000 0.430 931 F N 0.642 120.528 119.950 -0.107 0.000 2.010 931 F HA -0.157 4.378 4.527 0.014 0.000 0.296 931 F C 1.939 177.669 175.800 -0.117 0.000 1.146 931 F CA 1.769 59.695 58.000 -0.124 0.000 1.181 931 F CB -0.890 38.009 39.000 -0.169 0.000 0.965 931 F HN 0.168 nan 8.300 nan 0.000 0.480 932 I N -0.004 120.330 120.570 -0.395 0.000 2.181 932 I HA -0.460 3.720 4.170 0.015 0.000 0.247 932 I C 2.288 178.240 176.117 -0.275 0.000 1.081 932 I CA 1.999 63.029 61.300 -0.451 0.000 1.340 932 I CB -0.845 37.049 38.000 -0.177 0.000 1.036 932 I HN 0.318 nan 8.210 nan 0.000 0.417 933 T N 0.537 115.002 114.554 -0.149 0.000 2.555 933 T HA -0.203 4.156 4.350 0.015 0.000 0.264 933 T C 1.903 176.561 174.700 -0.070 0.000 1.083 933 T CA 2.280 64.330 62.100 -0.083 0.000 1.179 933 T CB -0.459 68.369 68.868 -0.066 0.000 0.863 933 T HN 0.172 nan 8.240 nan 0.000 0.412 934 V N 2.059 121.925 119.914 -0.080 0.000 2.252 934 V HA -0.224 3.905 4.120 0.015 0.000 0.249 934 V C 2.824 178.938 176.094 0.033 0.000 1.056 934 V CA 1.914 64.210 62.300 -0.007 0.000 1.022 934 V CB -1.592 30.248 31.823 0.029 0.000 0.641 934 V HN 0.581 nan 8.190 nan 0.000 0.445 935 A N -0.203 122.467 122.820 -0.249 0.000 1.834 935 A HA -0.273 4.056 4.320 0.015 0.000 0.216 935 A C 2.550 180.134 177.584 0.000 0.000 1.203 935 A CA 2.493 54.330 52.037 -0.333 0.000 0.621 935 A CB -1.301 16.776 19.000 -1.538 0.000 0.841 935 A HN 0.461 nan 8.150 nan 0.000 0.446 936 S N -1.719 113.921 115.700 -0.101 0.000 2.413 936 S HA -0.224 4.255 4.470 0.015 0.000 0.237 936 S C 1.627 176.352 174.600 0.207 0.000 1.044 936 S CA 1.987 60.233 58.200 0.076 0.000 1.024 936 S CB -0.582 62.631 63.200 0.021 0.000 0.829 936 S HN 0.535 nan 8.310 nan 0.000 0.475 937 F N 1.444 121.417 119.950 0.038 0.000 2.037 937 F HA 0.053 4.590 4.527 0.016 0.000 0.291 937 F C 2.755 178.606 175.800 0.086 0.000 1.137 937 F CA 1.829 59.857 58.000 0.047 0.000 1.178 937 F CB -1.257 37.756 39.000 0.021 0.000 0.995 937 F HN 0.197 nan 8.300 nan 0.000 0.472 938 S N -0.436 115.421 115.700 0.262 0.000 2.407 938 S HA -0.294 4.185 4.470 0.015 0.000 0.235 938 S C 2.027 176.698 174.600 0.119 0.000 1.036 938 S CA 1.803 60.090 58.200 0.143 0.000 1.013 938 S CB -0.923 62.427 63.200 0.250 0.000 0.820 938 S HN 0.453 nan 8.310 nan 0.000 0.476 939 F N 1.391 121.385 119.950 0.074 0.000 2.270 939 F HA 0.171 4.706 4.527 0.013 0.000 0.295 939 F C 2.624 178.411 175.800 -0.021 0.000 1.087 939 F CA 1.338 59.374 58.000 0.060 0.000 1.365 939 F CB -0.994 38.120 39.000 0.190 0.000 1.056 939 F HN 0.239 nan 8.300 nan 0.000 0.506 940 S N -0.186 115.498 115.700 -0.027 0.000 2.402 940 S HA -0.250 4.229 4.470 0.015 0.000 0.233 940 S C 2.028 176.460 174.600 -0.280 0.000 1.030 940 S CA 1.899 59.999 58.200 -0.166 0.000 1.003 940 S CB -0.676 62.452 63.200 -0.119 0.000 0.813 940 S HN 0.544 nan 8.310 nan 0.000 0.477 941 D N 0.401 120.623 120.400 -0.296 0.000 2.077 941 D HA -0.062 4.587 4.640 0.015 0.000 0.196 941 D C 2.079 178.225 176.300 -0.257 0.000 0.986 941 D CA 1.396 55.223 54.000 -0.287 0.000 0.829 941 D CB -0.556 40.071 40.800 -0.288 0.000 0.983 941 D HN 0.288 nan 8.370 nan 0.000 0.453 942 V N 0.889 120.643 119.914 -0.267 0.000 2.282 942 V HA -0.255 3.874 4.120 0.015 0.000 0.249 942 V C 2.500 178.391 176.094 -0.340 0.000 1.057 942 V CA 2.195 64.335 62.300 -0.266 0.000 1.032 942 V CB -0.579 31.105 31.823 -0.231 0.000 0.645 942 V HN 0.278 nan 8.190 nan 0.000 0.447 943 E N -0.511 119.365 120.200 -0.540 0.000 2.204 943 E HA -0.240 4.119 4.350 0.015 0.000 0.195 943 E C 1.867 178.318 176.600 -0.249 0.000 0.990 943 E CA 1.212 57.352 56.400 -0.434 0.000 0.821 943 E CB -0.048 29.325 29.700 -0.545 0.000 0.750 943 E HN 0.613 nan 8.360 nan 0.000 0.477 944 D N 0.154 120.418 120.400 -0.227 0.000 2.077 944 D HA -0.144 4.505 4.640 0.015 0.000 0.196 944 D C 2.067 178.290 176.300 -0.129 0.000 0.986 944 D CA 0.933 54.837 54.000 -0.159 0.000 0.829 944 D CB -0.183 40.523 40.800 -0.157 0.000 0.983 944 D HN 0.238 nan 8.370 nan 0.000 0.453 945 L N 0.389 121.532 121.223 -0.134 0.000 2.083 945 L HA -0.174 4.175 4.340 0.015 0.000 0.209 945 L C 2.470 179.285 176.870 -0.092 0.000 1.083 945 L CA 0.343 55.120 54.840 -0.105 0.000 0.752 945 L CB -0.414 41.582 42.059 -0.105 0.000 0.899 945 L HN 0.075 nan 8.230 nan 0.000 0.433 946 L N 0.534 121.692 121.223 -0.109 0.000 1.955 946 L HA -0.204 4.145 4.340 0.015 0.000 0.213 946 L C 2.737 179.570 176.870 -0.062 0.000 1.072 946 L CA 2.221 57.010 54.840 -0.086 0.000 0.755 946 L CB -0.937 41.061 42.059 -0.102 0.000 0.888 946 L HN 0.169 nan 8.230 nan 0.000 0.432 947 A N -0.945 121.834 122.820 -0.069 0.000 1.917 947 A HA -0.325 4.004 4.320 0.015 0.000 0.219 947 A C 2.298 179.859 177.584 -0.039 0.000 1.182 947 A CA 2.100 54.109 52.037 -0.047 0.000 0.633 947 A CB -0.886 18.081 19.000 -0.055 0.000 0.819 947 A HN 0.687 nan 8.150 nan 0.000 0.448 948 E N -0.126 120.044 120.200 -0.051 0.000 2.023 948 E HA -0.185 4.174 4.350 0.015 0.000 0.196 948 E C 2.230 178.813 176.600 -0.028 0.000 1.003 948 E CA 1.343 57.715 56.400 -0.047 0.000 0.809 948 E CB -0.356 29.310 29.700 -0.057 0.000 0.755 948 E HN 0.511 nan 8.360 nan 0.000 0.449 949 A N 1.724 124.528 122.820 -0.026 0.000 1.873 949 A HA -0.248 4.081 4.320 0.015 0.000 0.218 949 A C 2.112 179.725 177.584 0.049 0.000 1.193 949 A CA 2.166 54.202 52.037 -0.001 0.000 0.629 949 A CB -0.573 18.411 19.000 -0.026 0.000 0.826 949 A HN 0.232 nan 8.150 nan 0.000 0.447 950 K N -0.594 119.828 120.400 0.037 0.000 2.097 950 K HA -0.202 4.127 4.320 0.015 0.000 0.206 950 K C 1.728 178.385 176.600 0.097 0.000 1.049 950 K CA 1.602 57.942 56.287 0.089 0.000 0.933 950 K CB -0.376 32.154 32.500 0.049 0.000 0.717 950 K HN 0.653 nan 8.250 nan 0.000 0.442 951 D N 1.034 121.453 120.400 0.033 0.000 2.084 951 D HA -0.155 4.494 4.640 0.015 0.000 0.194 951 D C 1.860 178.153 176.300 -0.011 0.000 0.990 951 D CA 0.695 54.694 54.000 -0.001 0.000 0.826 951 D CB 0.047 40.830 40.800 -0.029 0.000 0.971 951 D HN -0.063 nan 8.370 nan 0.000 0.453 952 L N -0.218 121.004 121.223 -0.002 0.000 2.191 952 L HA -0.028 4.321 4.340 0.015 0.000 0.212 952 L C 1.813 178.707 176.870 0.039 0.000 1.103 952 L CA 1.073 55.901 54.840 -0.020 0.000 0.769 952 L CB -0.630 41.424 42.059 -0.009 0.000 0.908 952 L HN 0.161 nan 8.230 nan 0.000 0.438 953 F N 0.220 120.135 119.950 -0.059 0.000 2.039 953 F HA -0.222 4.314 4.527 0.015 0.000 0.294 953 F C 2.725 178.435 175.800 -0.149 0.000 1.130 953 F CA 1.999 59.939 58.000 -0.099 0.000 1.189 953 F CB -1.081 37.878 39.000 -0.070 0.000 0.983 953 F HN 0.255 nan 8.300 nan 0.000 0.471 954 T N -1.259 113.118 114.554 -0.296 0.000 2.778 954 T HA -0.296 4.063 4.350 0.015 0.000 0.269 954 T C 2.109 176.662 174.700 -0.246 0.000 1.050 954 T CA 1.772 63.661 62.100 -0.351 0.000 1.137 954 T CB -0.736 68.052 68.868 -0.133 0.000 0.860 954 T HN 0.417 nan 8.240 nan 0.000 0.468 955 K N 1.579 121.883 120.400 -0.160 0.000 2.002 955 K HA -0.015 4.315 4.320 0.015 0.000 0.209 955 K C 2.686 179.283 176.600 -0.005 0.000 1.048 955 K CA 1.322 57.550 56.287 -0.097 0.000 0.930 955 K CB -0.696 31.707 32.500 -0.163 0.000 0.714 955 K HN 0.411 nan 8.250 nan 0.000 0.438 956 A N 0.823 123.625 122.820 -0.029 0.000 1.902 956 A HA -0.109 4.220 4.320 0.015 0.000 0.217 956 A C 2.281 179.966 177.584 0.169 0.000 1.181 956 A CA 1.627 53.775 52.037 0.184 0.000 0.623 956 A CB -0.742 18.323 19.000 0.107 0.000 0.818 956 A HN 0.197 nan 8.150 nan 0.000 0.443 957 V N 0.309 120.023 119.914 -0.334 0.000 2.231 957 V HA -0.354 3.775 4.120 0.015 0.000 0.248 957 V C 2.501 178.675 176.094 0.133 0.000 1.054 957 V CA 2.638 64.834 62.300 -0.173 0.000 1.015 957 V CB -0.716 30.771 31.823 -0.560 0.000 0.638 957 V HN 0.615 nan 8.190 nan 0.000 0.444 958 K N -0.976 119.445 120.400 0.034 0.000 2.152 958 K HA -0.236 4.093 4.320 0.015 0.000 0.206 958 K C 2.152 178.822 176.600 0.117 0.000 1.048 958 K CA 1.673 57.999 56.287 0.067 0.000 0.933 958 K CB -0.360 32.159 32.500 0.031 0.000 0.721 958 K HN 0.538 nan 8.250 nan 0.000 0.447 959 H N -0.563 118.546 119.070 0.065 0.000 2.489 959 H HA -0.072 4.493 4.556 0.015 0.000 0.293 959 H C 0.519 175.694 175.328 -0.256 0.000 1.066 959 H CA 1.271 57.285 56.048 -0.056 0.000 1.305 959 H CB 0.078 29.852 29.762 0.019 0.000 1.386 959 H HN 0.115 nan 8.280 nan 0.000 0.551 960 F N -1.432 118.558 119.950 0.066 0.000 2.668 960 F HA 0.280 4.816 4.527 0.016 0.000 0.301 960 F C 1.749 177.522 175.800 -0.044 0.000 1.106 960 F CA 0.425 58.412 58.000 -0.021 0.000 1.289 960 F CB 1.000 40.069 39.000 0.116 0.000 1.006 960 F HN 0.308 nan 8.300 nan 0.000 0.535 961 G N -0.613 108.235 108.800 0.080 0.000 2.241 961 G HA2 -0.241 3.728 3.960 0.015 0.000 0.244 961 G HA3 -0.241 3.728 3.960 0.015 0.000 0.244 961 G C 0.281 175.223 174.900 0.071 0.000 0.998 961 G CA -0.341 44.786 45.100 0.045 0.000 0.621 961 G HN 0.169 nan 8.290 nan 0.000 0.519 962 E N 1.564 121.840 120.200 0.126 0.000 2.414 962 E HA 0.237 4.596 4.350 0.015 0.000 0.263 962 E C 0.803 177.444 176.600 0.068 0.000 1.000 962 E CA -0.116 56.348 56.400 0.107 0.000 0.914 962 E CB 0.721 30.532 29.700 0.185 0.000 0.948 962 E HN 0.662 nan 8.360 nan 0.000 0.444 963 E N 1.658 121.888 120.200 0.049 0.000 2.437 963 E HA 0.069 4.428 4.350 0.015 0.000 0.263 963 E C 0.810 177.423 176.600 0.021 0.000 1.030 963 E CA 0.156 56.575 56.400 0.032 0.000 0.934 963 E CB 0.699 30.416 29.700 0.030 0.000 0.943 963 E HN 0.544 nan 8.360 nan 0.000 0.444 964 A N 3.772 126.598 122.820 0.010 0.000 2.892 964 A HA -0.249 4.080 4.320 0.015 0.000 0.300 964 A C 1.299 178.881 177.584 -0.003 0.000 0.747 964 A CA 1.763 53.798 52.037 -0.002 0.000 1.284 964 A CB -1.504 17.499 19.000 0.005 0.000 0.659 964 A HN 0.822 nan 8.150 nan 0.000 0.469 965 G N -2.182 106.627 108.800 0.016 0.000 3.741 965 G HA2 0.431 4.401 3.960 0.015 0.000 0.263 965 G HA3 0.431 4.401 3.960 0.015 0.000 0.263 965 G C 0.382 175.318 174.900 0.059 0.000 1.175 965 G CA 0.283 45.407 45.100 0.039 0.000 1.642 965 G HN 0.421 nan 8.290 nan 0.000 0.644 966 K N 0.185 120.621 120.400 0.061 0.000 2.374 966 K HA 0.405 4.734 4.320 0.015 0.000 0.202 966 K C 0.155 176.814 176.600 0.098 0.000 1.040 966 K CA -0.244 56.085 56.287 0.070 0.000 1.085 966 K CB 0.467 32.998 32.500 0.052 0.000 0.873 966 K HN 0.471 nan 8.250 nan 0.000 0.539 967 I N 0.033 120.687 120.570 0.140 0.000 2.686 967 I HA 0.267 4.447 4.170 0.015 0.000 0.295 967 I C -1.273 175.034 176.117 0.316 0.000 1.114 967 I CA -0.739 60.682 61.300 0.202 0.000 1.038 967 I CB 1.871 40.009 38.000 0.231 0.000 1.238 967 I HN -0.029 nan 8.210 nan 0.000 0.420 968 Q N 7.012 126.976 119.800 0.274 0.000 2.193 968 Q HA 0.426 4.775 4.340 0.015 0.000 0.246 968 Q C -1.792 174.336 176.000 0.213 0.000 0.959 968 Q CA -1.744 54.194 55.803 0.226 0.000 0.904 968 Q CB 1.671 30.472 28.738 0.106 0.000 1.238 968 Q HN 0.433 nan 8.270 nan 0.000 0.469 969 P HA -0.223 nan 4.420 nan 0.000 0.215 969 P C 0.283 177.772 177.300 0.316 0.000 1.153 969 P CA 1.726 64.826 63.100 0.001 0.000 0.853 969 P CB 0.070 31.663 31.700 -0.179 0.000 0.788 970 D N 0.178 120.687 120.400 0.181 0.000 2.190 970 D HA -0.221 4.428 4.640 0.015 0.000 0.200 970 D C 2.006 178.424 176.300 0.195 0.000 0.992 970 D CA 1.316 55.425 54.000 0.181 0.000 0.854 970 D CB -1.025 39.836 40.800 0.102 0.000 0.936 970 D HN 0.339 nan 8.370 nan 0.000 0.462 971 E N -1.012 119.299 120.200 0.185 0.000 2.057 971 E HA -0.062 4.297 4.350 0.015 0.000 0.190 971 E C 1.791 178.486 176.600 0.158 0.000 0.969 971 E CA -0.116 56.371 56.400 0.145 0.000 0.812 971 E CB -0.291 29.480 29.700 0.118 0.000 0.777 971 E HN 0.251 nan 8.360 nan 0.000 0.455 972 F N 0.892 120.882 119.950 0.066 0.000 2.015 972 F HA -0.290 4.245 4.527 0.013 0.000 0.297 972 F C 1.860 177.667 175.800 0.011 0.000 1.141 972 F CA 2.153 60.149 58.000 -0.006 0.000 1.192 972 F CB -0.523 38.476 39.000 -0.002 0.000 0.957 972 F HN 0.045 nan 8.300 nan 0.000 0.491 973 F N 0.560 120.898 119.950 0.647 0.000 2.408 973 F HA -0.048 4.487 4.527 0.013 0.000 0.300 973 F C 2.515 178.472 175.800 0.261 0.000 1.090 973 F CA 0.716 59.008 58.000 0.487 0.000 1.427 973 F CB -1.179 38.036 39.000 0.358 0.000 1.070 973 F HN 0.152 nan 8.300 nan 0.000 0.549 974 G N 0.833 109.809 108.800 0.293 0.000 2.421 974 G HA2 -0.226 3.744 3.960 0.015 0.000 0.216 974 G HA3 -0.226 3.744 3.960 0.015 0.000 0.216 974 G C 1.716 176.656 174.900 0.067 0.000 1.171 974 G CA 0.920 46.117 45.100 0.162 0.000 0.775 974 G HN 0.350 nan 8.290 nan 0.000 0.543 975 I N -0.207 120.320 120.570 -0.072 0.000 2.194 975 I HA -0.220 3.959 4.170 0.015 0.000 0.246 975 I C 2.494 178.426 176.117 -0.307 0.000 1.093 975 I CA 1.291 62.420 61.300 -0.286 0.000 1.355 975 I CB -0.326 37.322 38.000 -0.587 0.000 1.046 975 I HN 0.119 nan 8.210 nan 0.000 0.413 976 F N 0.522 120.449 119.950 -0.038 0.000 2.234 976 F HA -0.146 4.390 4.527 0.014 0.000 0.296 976 F C 2.241 178.128 175.800 0.144 0.000 1.089 976 F CA 1.360 59.393 58.000 0.056 0.000 1.343 976 F CB -0.542 38.482 39.000 0.041 0.000 1.040 976 F HN 0.061 nan 8.300 nan 0.000 0.498 977 D N 0.022 120.597 120.400 0.292 0.000 2.123 977 D HA -0.194 4.455 4.640 0.015 0.000 0.196 977 D C 2.075 178.454 176.300 0.132 0.000 0.992 977 D CA 1.508 55.629 54.000 0.200 0.000 0.833 977 D CB -0.057 40.848 40.800 0.175 0.000 0.954 977 D HN 0.275 nan 8.370 nan 0.000 0.455 978 Q N -1.220 118.645 119.800 0.108 0.000 2.084 978 Q HA -0.127 4.222 4.340 0.015 0.000 0.202 978 Q C 1.959 178.014 176.000 0.092 0.000 0.978 978 Q CA 1.015 56.861 55.803 0.072 0.000 0.844 978 Q CB -0.233 28.532 28.738 0.045 0.000 0.898 978 Q HN 0.374 nan 8.270 nan 0.000 0.426 979 F N 1.137 121.071 119.950 -0.026 0.000 2.102 979 F HA -0.188 4.347 4.527 0.014 0.000 0.298 979 F C 1.777 177.588 175.800 0.018 0.000 1.105 979 F CA 1.214 59.201 58.000 -0.022 0.000 1.239 979 F CB -0.275 38.701 39.000 -0.042 0.000 0.991 979 F HN -0.021 nan 8.300 nan 0.000 0.474 980 L N -0.112 121.124 121.223 0.022 0.000 2.187 980 L HA -0.274 4.075 4.340 0.015 0.000 0.213 980 L C 2.484 179.279 176.870 -0.124 0.000 1.100 980 L CA 1.392 56.188 54.840 -0.074 0.000 0.765 980 L CB -0.631 41.472 42.059 0.075 0.000 0.904 980 L HN 0.318 nan 8.230 nan 0.000 0.437 981 Q N -0.689 119.065 119.800 -0.076 0.000 1.946 981 Q HA -0.159 4.190 4.340 0.015 0.000 0.199 981 Q C 2.492 178.417 176.000 -0.125 0.000 0.979 981 Q CA 1.310 57.072 55.803 -0.067 0.000 0.834 981 Q CB -0.358 28.365 28.738 -0.026 0.000 0.899 981 Q HN 0.520 nan 8.270 nan 0.000 0.431 982 A N 0.771 123.507 122.820 -0.139 0.000 1.969 982 A HA -0.257 4.072 4.320 0.015 0.000 0.223 982 A C 2.358 179.781 177.584 -0.268 0.000 1.218 982 A CA 2.226 54.159 52.037 -0.174 0.000 0.667 982 A CB -1.157 17.754 19.000 -0.149 0.000 0.826 982 A HN 0.253 nan 8.150 nan 0.000 0.472 983 V N -0.865 118.796 119.914 -0.423 0.000 2.307 983 V HA -0.191 3.939 4.120 0.015 0.000 0.245 983 V C 2.789 178.760 176.094 -0.206 0.000 1.045 983 V CA 2.279 64.335 62.300 -0.407 0.000 1.024 983 V CB -0.761 30.720 31.823 -0.571 0.000 0.651 983 V HN 0.728 nan 8.190 nan 0.000 0.449 984 S N 0.489 116.094 115.700 -0.158 0.000 2.359 984 S HA -0.295 4.184 4.470 0.015 0.000 0.224 984 S C 2.069 176.638 174.600 -0.051 0.000 1.035 984 S CA 2.294 60.446 58.200 -0.080 0.000 1.018 984 S CB -0.347 62.819 63.200 -0.057 0.000 0.876 984 S HN 0.866 nan 8.310 nan 0.000 0.448 985 E N 0.206 120.374 120.200 -0.053 0.000 2.285 985 E HA 0.109 4.468 4.350 0.015 0.000 0.194 985 E C 1.919 178.527 176.600 0.014 0.000 0.997 985 E CA 0.857 57.248 56.400 -0.016 0.000 0.845 985 E CB -0.397 29.296 29.700 -0.012 0.000 0.782 985 E HN 0.558 nan 8.360 nan 0.000 0.491 986 A N 1.772 124.570 122.820 -0.037 0.000 1.930 986 A HA -0.064 4.265 4.320 0.015 0.000 0.215 986 A C 2.169 179.813 177.584 0.100 0.000 1.176 986 A CA 1.201 53.235 52.037 -0.005 0.000 0.632 986 A CB -0.384 18.401 19.000 -0.358 0.000 0.819 986 A HN 0.199 nan 8.150 nan 0.000 0.445 987 K N -0.714 119.696 120.400 0.017 0.000 2.097 987 K HA -0.244 4.085 4.320 0.015 0.000 0.206 987 K C 2.242 178.871 176.600 0.048 0.000 1.049 987 K CA 1.778 58.085 56.287 0.033 0.000 0.933 987 K CB -0.061 32.438 32.500 -0.002 0.000 0.717 987 K HN 0.429 nan 8.250 nan 0.000 0.442 988 Q N 1.302 121.126 119.800 0.040 0.000 2.020 988 Q HA -0.110 4.239 4.340 0.015 0.000 0.198 988 Q C 1.441 177.470 176.000 0.049 0.000 0.974 988 Q CA 1.809 57.633 55.803 0.035 0.000 0.829 988 Q CB -0.057 28.694 28.738 0.023 0.000 0.894 988 Q HN 0.323 nan 8.270 nan 0.000 0.433 989 E N -0.175 120.073 120.200 0.080 0.000 2.187 989 E HA -0.222 4.137 4.350 0.015 0.000 0.199 989 E C 1.642 178.261 176.600 0.030 0.000 1.004 989 E CA 1.141 57.582 56.400 0.069 0.000 0.813 989 E CB -0.084 29.710 29.700 0.157 0.000 0.736 989 E HN 0.369 nan 8.360 nan 0.000 0.468 990 N N 0.424 119.173 118.700 0.083 0.000 2.171 990 N HA -0.133 4.616 4.740 0.015 0.000 0.184 990 N C 1.614 177.140 175.510 0.027 0.000 1.021 990 N CA 0.691 53.776 53.050 0.058 0.000 0.854 990 N CB -0.029 38.523 38.487 0.107 0.000 0.994 990 N HN 0.105 nan 8.380 nan 0.000 0.426 991 E N 0.819 121.037 120.200 0.029 0.000 2.072 991 E HA -0.096 4.263 4.350 0.015 0.000 0.191 991 E C 1.172 177.777 176.600 0.009 0.000 0.985 991 E CA 0.733 57.143 56.400 0.017 0.000 0.801 991 E CB -0.119 29.592 29.700 0.017 0.000 0.750 991 E HN 0.361 nan 8.360 nan 0.000 0.452 992 N N 0.803 119.507 118.700 0.006 0.000 2.061 992 N HA -0.220 4.529 4.740 0.015 0.000 0.193 992 N C 1.953 177.458 175.510 -0.008 0.000 1.030 992 N CA 1.460 54.510 53.050 -0.001 0.000 0.856 992 N CB -0.591 37.894 38.487 -0.003 0.000 1.023 992 N HN 0.252 nan 8.380 nan 0.000 0.424 993 M N 0.763 120.353 119.600 -0.017 0.000 2.229 993 M HA -0.065 4.424 4.480 0.015 0.000 0.264 993 M C 2.149 178.443 176.300 -0.011 0.000 1.063 993 M CA 1.152 56.438 55.300 -0.023 0.000 1.114 993 M CB 0.159 32.731 32.600 -0.046 0.000 1.387 993 M HN 0.019 nan 8.290 nan 0.000 0.420 994 R N 0.210 120.708 120.500 -0.002 0.000 2.148 994 R HA -0.107 4.242 4.340 0.015 0.000 0.227 994 R C 1.737 178.038 176.300 0.002 0.000 1.103 994 R CA 1.303 57.405 56.100 0.003 0.000 0.983 994 R CB 0.039 30.344 30.300 0.009 0.000 0.874 994 R HN 0.375 nan 8.270 nan 0.000 0.451 995 K N 0.207 120.607 120.400 0.001 0.000 2.067 995 K HA -0.011 4.318 4.320 0.015 0.000 0.203 995 K C 1.972 178.572 176.600 -0.001 0.000 1.048 995 K CA 0.801 57.088 56.287 0.001 0.000 0.954 995 K CB 0.030 32.531 32.500 0.001 0.000 0.737 995 K HN 0.115 nan 8.250 nan 0.000 0.444 996 K N 1.300 121.697 120.400 -0.004 0.000 2.152 996 K HA -0.127 4.202 4.320 0.015 0.000 0.206 996 K C 1.967 178.564 176.600 -0.005 0.000 1.048 996 K CA 1.155 57.438 56.287 -0.006 0.000 0.933 996 K CB 0.039 32.534 32.500 -0.010 0.000 0.721 996 K HN 0.101 nan 8.250 nan 0.000 0.447 997 K N 0.601 120.999 120.400 -0.004 0.000 2.167 997 K HA -0.097 4.232 4.320 0.015 0.000 0.203 997 K C 1.876 178.476 176.600 -0.000 0.000 1.052 997 K CA 0.831 57.116 56.287 -0.002 0.000 0.956 997 K CB 0.146 32.645 32.500 -0.001 0.000 0.735 997 K HN 0.198 nan 8.250 nan 0.000 0.451 998 E N 0.966 121.167 120.200 0.001 0.000 2.072 998 E HA -0.137 4.222 4.350 0.015 0.000 0.190 998 E C 1.693 178.293 176.600 0.001 0.000 0.982 998 E CA 0.880 57.281 56.400 0.002 0.000 0.803 998 E CB 0.258 29.959 29.700 0.002 0.000 0.755 998 E HN 0.277 nan 8.360 nan 0.000 0.453 999 E N 0.598 120.798 120.200 -0.000 0.000 2.153 999 E HA -0.200 4.159 4.350 0.015 0.000 0.194 999 E C 1.789 178.388 176.600 -0.001 0.000 0.988 999 E CA 0.832 57.232 56.400 -0.000 0.000 0.811 999 E CB -0.059 29.640 29.700 -0.001 0.000 0.746 999 E HN 0.310 nan 8.360 nan 0.000 0.466 1000 E N 0.644 120.843 120.200 -0.001 0.000 2.338 1000 E HA -0.160 4.199 4.350 0.015 0.000 0.197 1000 E C 1.782 178.382 176.600 -0.001 0.000 1.007 1000 E CA 0.570 56.968 56.400 -0.002 0.000 0.849 1000 E CB 0.097 29.795 29.700 -0.003 0.000 0.774 1000 E HN 0.248 nan 8.360 nan 0.000 0.506 1001 E N 0.260 120.460 120.200 0.000 0.000 2.364 1001 E HA 0.022 4.381 4.350 0.015 0.000 0.196 1001 E C 1.749 178.349 176.600 0.001 0.000 0.990 1001 E CA -0.061 56.340 56.400 0.001 0.000 0.886 1001 E CB 0.347 30.049 29.700 0.002 0.000 0.866 1001 E HN 0.060 nan 8.360 nan 0.000 0.493 1002 R N -0.085 120.416 120.500 0.001 0.000 2.200 1002 R HA 0.087 4.436 4.340 0.015 0.000 0.208 1002 R C 2.188 178.488 176.300 0.000 0.000 1.033 1002 R CA 0.348 56.448 56.100 0.001 0.000 1.000 1002 R CB 0.171 30.471 30.300 0.001 0.000 0.906 1002 R HN 0.027 nan 8.270 nan 0.000 0.462 1003 R N 0.437 120.937 120.500 0.000 0.000 2.056 1003 R HA 0.014 4.363 4.340 0.015 0.000 0.227 1003 R C 2.360 178.660 176.300 -0.000 0.000 1.149 1003 R CA 1.247 57.347 56.100 -0.000 0.000 0.937 1003 R CB -0.433 29.867 30.300 -0.001 0.000 0.835 1003 R HN 0.115 nan 8.270 nan 0.000 0.430 1004 A N 1.673 124.493 122.820 -0.000 0.000 1.915 1004 A HA -0.300 4.029 4.320 0.015 0.000 0.220 1004 A C 2.136 179.721 177.584 0.000 0.000 1.198 1004 A CA 1.947 53.984 52.037 0.000 0.000 0.647 1004 A CB -0.619 18.381 19.000 0.000 0.000 0.825 1004 A HN 0.292 nan 8.150 nan 0.000 0.456 1005 R N -1.145 119.355 120.500 0.001 0.000 2.096 1005 R HA -0.131 4.218 4.340 0.015 0.000 0.229 1005 R C 2.454 178.754 176.300 0.001 0.000 1.134 1005 R CA 1.970 58.070 56.100 0.001 0.000 0.917 1005 R CB -0.512 29.788 30.300 0.001 0.000 0.832 1005 R HN 0.612 nan 8.270 nan 0.000 0.430 1006 M N 0.529 120.129 119.600 0.001 0.000 2.108 1006 M HA -0.174 4.315 4.480 0.015 0.000 0.261 1006 M C 2.082 178.382 176.300 0.000 0.000 1.066 1006 M CA 1.681 56.982 55.300 0.000 0.000 1.107 1006 M CB -0.434 32.166 32.600 0.000 0.000 1.356 1006 M HN 0.191 nan 8.290 nan 0.000 0.406 1007 E N 0.607 120.807 120.200 0.000 0.000 2.130 1007 E HA -0.203 4.156 4.350 0.015 0.000 0.196 1007 E C 2.126 178.726 176.600 -0.000 0.000 0.998 1007 E CA 1.412 57.812 56.400 -0.000 0.000 0.806 1007 E CB -0.160 29.540 29.700 -0.000 0.000 0.738 1007 E HN 0.562 nan 8.360 nan 0.000 0.459 1008 A N 1.119 123.939 122.820 0.000 0.000 1.855 1008 A HA -0.222 4.108 4.320 0.015 0.000 0.213 1008 A C 2.141 179.725 177.584 0.000 0.000 1.195 1008 A CA 1.391 53.428 52.037 0.000 0.000 0.610 1008 A CB -0.573 18.427 19.000 0.000 0.000 0.837 1008 A HN 0.239 nan 8.150 nan 0.000 0.444 1009 Q N -0.078 119.723 119.800 0.000 0.000 2.096 1009 Q HA -0.230 4.119 4.340 0.015 0.000 0.208 1009 Q C 1.951 177.951 176.000 0.000 0.000 0.993 1009 Q CA 2.102 57.905 55.803 0.000 0.000 0.862 1009 Q CB -0.362 28.376 28.738 0.001 0.000 0.915 1009 Q HN 0.664 nan 8.270 nan 0.000 0.416 1010 L N 0.540 121.763 121.223 0.000 0.000 1.948 1010 L HA -0.147 4.202 4.340 0.015 0.000 0.212 1010 L C 1.520 178.390 176.870 0.000 0.000 1.074 1010 L CA 1.257 56.097 54.840 0.000 0.000 0.753 1010 L CB -0.540 41.519 42.059 -0.000 0.000 0.888 1010 L HN 0.135 nan 8.230 nan 0.000 0.432 1011 K N 0.000 120.400 120.400 -0.000 0.000 2.780 1011 K HA 0.000 4.329 4.320 0.015 0.000 0.191 1011 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1011 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 1011 K HN 0.000 nan 8.250 nan 0.000 0.543