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 2ivu_1_A DATA FIRST_RESID 700 DATA SEQUENCE GPLSLSVDAF KILXDPKWEF PRKNLVLGKT LGEGEFGKVV KATAFHLKGR DATA SEQUENCE AGYTTVAVKM LKENASPSEL RDLLSEFNVL KQVNHPHVIK LYGACSQDGP DATA SEQUENCE LLLIVEYAKY GSLRGFLRES RXXXXXXXXX XXXXXXXXXX XXXXRALTMG DATA SEQUENCE DLISFAWQIS QGMQYLAEMK LVHRDLAARN ILVAEGRKMK ISDFGLSRDV DATA SEQUENCE YEEDSXVKRS QGRIPVKWMA IESLFDHIYT TQSDVWSFGV LLWEIVTLGG DATA SEQUENCE NPYPGIPPER LFNLLKTGHR MERPDNCSEE MYRLMLQCWK QEPDKRPVFA DATA SEQUENCE DISKDLEKMM VKR 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 700 G HA2 0.000 nan 3.960 nan 0.000 0.244 700 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 700 G C 0.000 174.906 174.900 0.009 0.000 0.946 700 G CA 0.000 45.105 45.100 0.008 0.000 0.502 701 P HA -0.014 nan 4.420 nan 0.000 0.216 701 P C 2.054 179.359 177.300 0.007 0.000 1.150 701 P CA 0.599 63.704 63.100 0.007 0.000 0.837 701 P CB 0.244 31.946 31.700 0.004 0.000 0.786 702 L N -0.097 121.128 121.223 0.003 0.000 2.072 702 L HA -0.093 4.237 4.340 -0.017 0.000 0.205 702 L C 2.267 179.142 176.870 0.009 0.000 1.079 702 L CA 2.150 56.989 54.840 -0.001 0.000 0.752 702 L CB -1.479 40.574 42.059 -0.009 0.000 0.906 702 L HN -0.018 nan 8.230 nan 0.000 0.436 703 S N -0.912 114.795 115.700 0.013 0.000 2.382 703 S HA -0.195 4.265 4.470 -0.017 0.000 0.228 703 S C 2.059 176.678 174.600 0.032 0.000 1.027 703 S CA 1.465 59.678 58.200 0.021 0.000 0.991 703 S CB -1.010 62.200 63.200 0.018 0.000 0.823 703 S HN 0.475 nan 8.310 nan 0.000 0.469 704 L N 1.238 122.479 121.223 0.029 0.000 2.017 704 L HA -0.076 4.254 4.340 -0.017 0.000 0.208 704 L C 3.030 179.932 176.870 0.053 0.000 1.073 704 L CA 1.506 56.368 54.840 0.036 0.000 0.745 704 L CB -0.900 41.176 42.059 0.028 0.000 0.894 704 L HN 0.330 nan 8.230 nan 0.000 0.432 705 S N -0.615 115.114 115.700 0.048 0.000 2.382 705 S HA -0.146 4.314 4.470 -0.017 0.000 0.228 705 S C 1.991 176.655 174.600 0.107 0.000 1.027 705 S CA 1.104 59.343 58.200 0.067 0.000 0.991 705 S CB -0.137 63.081 63.200 0.029 0.000 0.823 705 S HN 0.153 nan 8.310 nan 0.000 0.469 706 V N 1.578 121.538 119.914 0.076 0.000 2.379 706 V HA -0.151 3.958 4.120 -0.017 0.000 0.245 706 V C 2.184 178.379 176.094 0.168 0.000 1.044 706 V CA 2.009 64.371 62.300 0.104 0.000 1.036 706 V CB -0.572 31.281 31.823 0.050 0.000 0.664 706 V HN 0.448 nan 8.190 nan 0.000 0.453 707 D N 0.155 120.623 120.400 0.113 0.000 2.117 707 D HA -0.115 4.515 4.640 -0.017 0.000 0.198 707 D C 2.123 178.487 176.300 0.108 0.000 0.982 707 D CA 1.466 55.525 54.000 0.098 0.000 0.828 707 D CB -0.113 40.725 40.800 0.063 0.000 0.967 707 D HN 0.353 nan 8.370 nan 0.000 0.464 708 A N -0.417 122.473 122.820 0.116 0.000 1.902 708 A HA -0.095 4.215 4.320 -0.017 0.000 0.217 708 A C 2.179 179.839 177.584 0.126 0.000 1.181 708 A CA 1.246 53.345 52.037 0.103 0.000 0.623 708 A CB -1.198 17.860 19.000 0.097 0.000 0.818 708 A HN 0.420 nan 8.150 nan 0.000 0.443 709 F N 1.367 121.346 119.950 0.049 0.000 2.046 709 F HA -0.107 4.417 4.527 -0.005 0.000 0.297 709 F C 2.421 178.264 175.800 0.073 0.000 1.123 709 F CA 2.714 60.757 58.000 0.073 0.000 1.199 709 F CB -0.472 38.579 39.000 0.085 0.000 0.972 709 F HN 0.209 nan 8.300 nan 0.000 0.474 710 K N 0.526 121.030 120.400 0.173 0.000 2.687 710 K HA 0.389 4.699 4.320 -0.017 0.000 0.197 710 K C 0.626 177.217 176.600 -0.016 0.000 1.018 710 K CA 1.263 57.590 56.287 0.067 0.000 1.035 710 K CB -1.997 30.599 32.500 0.159 0.000 0.834 710 K HN 0.743 nan 8.250 nan 0.000 0.496 711 I N -1.682 118.856 120.570 -0.054 0.000 4.276 711 I HA 0.478 4.637 4.170 -0.017 0.000 0.343 711 I C 0.554 176.639 176.117 -0.054 0.000 1.345 711 I CA -0.426 60.853 61.300 -0.035 0.000 1.156 711 I CB -0.630 37.372 38.000 0.002 0.000 1.682 711 I HN 0.324 nan 8.210 nan 0.000 0.615 715 P HA -0.133 nan 4.420 nan 0.000 0.218 715 P C 2.332 179.617 177.300 -0.025 0.000 1.146 715 P CA 2.651 65.759 63.100 0.012 0.000 0.820 715 P CB 0.170 31.861 31.700 -0.015 0.000 0.778 716 K N -1.159 119.164 120.400 -0.128 0.000 2.113 716 K HA -0.172 4.138 4.320 -0.017 0.000 0.208 716 K C 1.749 178.130 176.600 -0.364 0.000 1.047 716 K CA 1.874 57.952 56.287 -0.349 0.000 0.928 716 K CB -2.032 30.118 32.500 -0.584 0.000 0.716 716 K HN 0.372 nan 8.250 nan 0.000 0.446 717 W N 0.589 121.960 121.300 0.117 0.000 3.220 717 W HA 0.277 4.927 4.660 -0.015 0.000 0.328 717 W C 0.103 176.772 176.519 0.249 0.000 1.205 717 W CA -0.700 56.770 57.345 0.209 0.000 1.773 717 W CB 0.659 30.279 29.460 0.268 0.000 1.086 717 W HN 0.216 nan 8.180 nan 0.000 0.622 718 E N 1.066 121.465 120.200 0.331 0.000 2.259 718 E HA 0.209 4.549 4.350 -0.017 0.000 0.281 718 E C -1.073 175.694 176.600 0.278 0.000 1.037 718 E CA -0.596 55.959 56.400 0.258 0.000 0.854 718 E CB 0.808 30.590 29.700 0.137 0.000 1.051 718 E HN -0.159 nan 8.360 nan 0.000 0.409 719 F N 4.756 124.772 119.950 0.111 0.000 2.495 719 F HA 0.444 4.976 4.527 0.008 0.000 0.327 719 F C -2.367 173.471 175.800 0.065 0.000 1.103 719 F CA -2.927 55.121 58.000 0.080 0.000 0.949 719 F CB 1.342 40.398 39.000 0.093 0.000 1.142 719 F HN 0.274 nan 8.300 nan 0.000 0.457 720 P HA 0.220 nan 4.420 nan 0.000 0.276 720 P C 0.175 177.279 177.300 -0.328 0.000 1.253 720 P CA -0.182 62.675 63.100 -0.405 0.000 0.766 720 P CB 0.994 32.454 31.700 -0.400 0.000 0.845 721 R N 4.340 124.791 120.500 -0.080 0.000 2.133 721 R HA -0.224 4.106 4.340 -0.017 0.000 0.247 721 R C 1.938 178.242 176.300 0.007 0.000 1.151 721 R CA 2.330 58.441 56.100 0.020 0.000 0.971 721 R CB -0.919 29.401 30.300 0.033 0.000 0.866 721 R HN 0.322 nan 8.270 nan 0.000 0.447 722 K N -0.909 119.461 120.400 -0.050 0.000 2.362 722 K HA 0.065 4.375 4.320 -0.017 0.000 0.200 722 K C 0.856 177.447 176.600 -0.014 0.000 1.046 722 K CA 1.355 57.624 56.287 -0.030 0.000 0.952 722 K CB -0.719 31.753 32.500 -0.047 0.000 0.753 722 K HN 0.412 nan 8.250 nan 0.000 0.466 723 N N 0.202 118.870 118.700 -0.052 0.000 2.270 723 N HA 0.232 4.962 4.740 -0.017 0.000 0.198 723 N C -0.624 175.122 175.510 0.394 0.000 1.117 723 N CA -0.142 52.964 53.050 0.094 0.000 0.845 723 N CB 0.202 38.667 38.487 -0.038 0.000 0.980 723 N HN 0.317 nan 8.380 nan 0.000 0.486 724 L N 0.752 122.183 121.223 0.347 0.000 2.322 724 L HA 0.505 4.835 4.340 -0.017 0.000 0.281 724 L C -0.929 176.069 176.870 0.214 0.000 1.014 724 L CA -0.737 54.328 54.840 0.374 0.000 0.815 724 L CB 1.788 44.077 42.059 0.383 0.000 1.247 724 L HN -0.262 nan 8.230 nan 0.000 0.421 725 V N 6.239 126.264 119.914 0.184 0.000 2.444 725 V HA 0.455 4.565 4.120 -0.017 0.000 0.294 725 V C -0.018 176.113 176.094 0.062 0.000 1.022 725 V CA -0.615 61.745 62.300 0.100 0.000 0.850 725 V CB 1.554 33.419 31.823 0.070 0.000 0.992 725 V HN 0.615 nan 8.190 nan 0.000 0.426 726 L N 3.786 125.036 121.223 0.044 0.000 2.360 726 L HA 0.877 5.207 4.340 -0.017 0.000 0.271 726 L C 0.949 177.824 176.870 0.009 0.000 1.057 726 L CA 0.056 54.914 54.840 0.030 0.000 0.803 726 L CB 1.497 43.577 42.059 0.034 0.000 1.207 726 L HN 0.789 nan 8.230 nan 0.000 0.445 727 G N 0.735 109.537 108.800 0.003 0.000 3.259 727 G HA2 0.349 4.299 3.960 -0.017 0.000 0.178 727 G HA3 0.349 4.299 3.960 -0.017 0.000 0.178 727 G C -1.171 173.730 174.900 0.001 0.000 1.129 727 G CA -0.645 44.450 45.100 -0.009 0.000 0.816 727 G HN 0.596 nan 8.290 nan 0.000 0.634 728 K N -0.143 120.257 120.400 0.000 0.000 2.258 728 K HA 0.395 4.705 4.320 -0.017 0.000 0.264 728 K C -0.594 176.020 176.600 0.023 0.000 1.007 728 K CA -0.023 56.270 56.287 0.011 0.000 0.941 728 K CB 0.562 33.069 32.500 0.012 0.000 0.966 728 K HN 0.170 nan 8.250 nan 0.000 0.480 729 T N 3.213 117.781 114.554 0.024 0.000 2.834 729 T HA 0.110 4.450 4.350 -0.017 0.000 0.298 729 T C 1.128 175.852 174.700 0.039 0.000 0.966 729 T CA -0.374 61.743 62.100 0.029 0.000 1.141 729 T CB 0.284 69.165 68.868 0.022 0.000 0.905 729 T HN 0.515 nan 8.240 nan 0.000 0.535 730 L N 2.275 123.529 121.223 0.051 0.000 2.298 730 L HA 0.369 4.699 4.340 -0.017 0.000 0.209 730 L C 1.359 178.256 176.870 0.045 0.000 1.084 730 L CA 0.051 54.929 54.840 0.062 0.000 0.816 730 L CB -0.031 42.083 42.059 0.092 0.000 0.967 730 L HN 0.762 nan 8.230 nan 0.000 0.460 731 G N -0.902 107.918 108.800 0.034 0.000 2.556 731 G HA2 0.383 4.333 3.960 -0.017 0.000 0.294 731 G HA3 0.383 4.333 3.960 -0.017 0.000 0.294 731 G C -1.858 173.050 174.900 0.013 0.000 1.516 731 G CA -0.327 44.786 45.100 0.022 0.000 0.824 731 G HN -0.226 nan 8.290 nan 0.000 0.535 732 E N -1.238 118.966 120.200 0.006 0.000 2.272 732 E HA 0.815 5.155 4.350 -0.017 0.000 0.269 732 E C 0.348 176.942 176.600 -0.009 0.000 0.877 732 E CA -0.108 56.291 56.400 -0.001 0.000 0.755 732 E CB 2.078 31.778 29.700 0.001 0.000 1.192 732 E HN 1.306 nan 8.360 nan 0.000 0.422 733 G N -0.345 108.445 108.800 -0.017 0.000 3.251 733 G HA2 0.546 4.496 3.960 -0.017 0.000 0.248 733 G HA3 0.546 4.496 3.960 -0.017 0.000 0.248 733 G C 0.632 175.514 174.900 -0.030 0.000 1.320 733 G CA 0.110 45.192 45.100 -0.029 0.000 0.982 733 G HN 0.605 nan 8.290 nan 0.000 0.575 734 E N -1.931 118.245 120.200 -0.040 0.000 2.358 734 E HA 0.311 4.650 4.350 -0.017 0.000 0.195 734 E C 1.891 178.470 176.600 -0.036 0.000 1.010 734 E CA 1.732 58.110 56.400 -0.036 0.000 0.856 734 E CB -0.613 29.061 29.700 -0.042 0.000 0.795 734 E HN 1.189 nan 8.360 nan 0.000 0.504 735 F N -0.710 119.217 119.950 -0.039 0.000 2.667 735 F HA 0.627 5.144 4.527 -0.017 0.000 0.288 735 F C 1.416 177.195 175.800 -0.034 0.000 1.086 735 F CA 0.437 58.413 58.000 -0.040 0.000 1.297 735 F CB 0.642 39.613 39.000 -0.050 0.000 1.059 735 F HN 0.588 nan 8.300 nan 0.000 0.624 736 G N -0.439 108.344 108.800 -0.028 0.000 2.645 736 G HA2 0.506 4.456 3.960 -0.017 0.000 0.292 736 G HA3 0.506 4.456 3.960 -0.017 0.000 0.292 736 G C -1.633 173.259 174.900 -0.014 0.000 1.415 736 G CA -0.425 44.662 45.100 -0.022 0.000 0.785 736 G HN 0.385 nan 8.290 nan 0.000 0.483 737 K N -0.033 120.363 120.400 -0.008 0.000 2.378 737 K HA 0.681 4.991 4.320 -0.017 0.000 0.252 737 K C -1.489 175.116 176.600 0.009 0.000 0.931 737 K CA -0.583 55.705 56.287 0.001 0.000 0.794 737 K CB 2.489 34.990 32.500 0.001 0.000 1.181 737 K HN 0.284 nan 8.250 nan 0.000 0.425 738 V N 4.519 124.444 119.914 0.018 0.000 2.459 738 V HA 0.395 4.505 4.120 -0.017 0.000 0.295 738 V C -0.255 175.864 176.094 0.041 0.000 1.029 738 V CA -0.734 61.585 62.300 0.032 0.000 0.874 738 V CB 1.511 33.357 31.823 0.038 0.000 0.985 738 V HN 0.634 nan 8.190 nan 0.000 0.438 739 V N 2.150 122.093 119.914 0.047 0.000 2.960 739 V HA 0.668 4.778 4.120 -0.017 0.000 0.315 739 V C -0.316 175.815 176.094 0.063 0.000 1.087 739 V CA -1.162 61.167 62.300 0.048 0.000 0.982 739 V CB 1.781 33.624 31.823 0.033 0.000 1.039 739 V HN 0.789 nan 8.190 nan 0.000 0.437 740 K N 1.494 121.924 120.400 0.049 0.000 2.237 740 K HA 0.766 5.075 4.320 -0.017 0.000 0.270 740 K C -0.229 176.363 176.600 -0.013 0.000 1.015 740 K CA 0.348 56.644 56.287 0.014 0.000 0.949 740 K CB 1.251 33.732 32.500 -0.033 0.000 0.976 740 K HN 1.288 nan 8.250 nan 0.000 0.472 741 A N 1.585 124.382 122.820 -0.037 0.000 2.581 741 A HA 0.561 4.871 4.320 -0.017 0.000 0.290 741 A C -1.310 176.260 177.584 -0.023 0.000 1.119 741 A CA -0.635 51.397 52.037 -0.008 0.000 0.670 741 A CB 2.005 21.026 19.000 0.035 0.000 1.280 741 A HN 0.578 nan 8.150 nan 0.000 0.425 742 T N -0.566 114.010 114.554 0.036 0.000 2.912 742 T HA 0.698 5.038 4.350 -0.017 0.000 0.299 742 T C -1.141 173.696 174.700 0.228 0.000 1.052 742 T CA 0.359 62.516 62.100 0.095 0.000 0.996 742 T CB 1.273 70.165 68.868 0.040 0.000 1.070 742 T HN 2.024 nan 8.240 nan 0.000 0.465 743 A N 3.645 126.601 122.820 0.226 0.000 2.343 743 A HA 0.754 5.064 4.320 -0.017 0.000 0.308 743 A C -1.205 176.550 177.584 0.285 0.000 1.092 743 A CA -0.613 51.561 52.037 0.230 0.000 0.751 743 A CB 0.719 19.579 19.000 -0.234 0.000 1.203 743 A HN 0.803 nan 8.150 nan 0.000 0.452 744 F N 3.360 123.431 119.950 0.202 0.000 2.411 744 F HA 0.395 4.905 4.527 -0.028 0.000 0.350 744 F C 1.054 176.937 175.800 0.139 0.000 1.114 744 F CA 0.545 58.459 58.000 -0.142 0.000 1.135 744 F CB 0.193 38.962 39.000 -0.385 0.000 1.120 744 F HN 0.868 nan 8.300 nan 0.000 0.495 745 H N 5.229 123.928 119.070 -0.618 0.000 2.680 745 H HA -0.205 4.334 4.556 -0.028 0.000 0.328 745 H C -1.328 173.984 175.328 -0.027 0.000 1.139 745 H CA -0.074 55.718 56.048 -0.426 0.000 1.124 745 H CB -0.468 29.017 29.762 -0.462 0.000 1.584 745 H HN 0.562 nan 8.280 nan 0.000 0.410 746 L N 4.054 125.177 121.223 -0.168 0.000 2.281 746 L HA 0.170 4.500 4.340 -0.017 0.000 0.285 746 L C 0.469 177.152 176.870 -0.312 0.000 1.074 746 L CA -0.192 54.518 54.840 -0.216 0.000 0.817 746 L CB 0.789 42.551 42.059 -0.494 0.000 1.168 746 L HN 0.292 nan 8.230 nan 0.000 0.434 747 K N 4.870 125.134 120.400 -0.227 0.000 3.356 747 K HA -0.238 4.072 4.320 -0.017 0.000 0.270 747 K C 0.938 177.401 176.600 -0.228 0.000 0.901 747 K CA 0.874 57.044 56.287 -0.196 0.000 0.688 747 K CB -2.042 30.388 32.500 -0.117 0.000 1.460 747 K HN 1.224 nan 8.250 nan 0.000 0.458 748 G N -0.038 108.555 108.800 -0.345 0.000 2.168 748 G HA2 -0.378 3.572 3.960 -0.017 0.000 0.257 748 G HA3 -0.378 3.572 3.960 -0.017 0.000 0.257 748 G C 0.051 174.861 174.900 -0.150 0.000 0.997 748 G CA 0.773 45.734 45.100 -0.232 0.000 0.708 748 G HN 0.484 nan 8.290 nan 0.000 0.520 749 R N 0.398 120.782 120.500 -0.195 0.000 2.254 749 R HA 0.638 4.968 4.340 -0.017 0.000 0.318 749 R C 0.775 177.013 176.300 -0.104 0.000 1.031 749 R CA 0.158 56.177 56.100 -0.134 0.000 0.905 749 R CB 1.223 31.422 30.300 -0.168 0.000 1.050 749 R HN 0.453 nan 8.270 nan 0.000 0.456 750 A N 2.520 125.296 122.820 -0.072 0.000 2.407 750 A HA 0.566 4.875 4.320 -0.017 0.000 0.248 750 A C 0.870 178.333 177.584 -0.201 0.000 1.082 750 A CA 0.568 52.536 52.037 -0.114 0.000 0.785 750 A CB -0.024 18.927 19.000 -0.082 0.000 1.020 750 A HN 0.888 nan 8.150 nan 0.000 0.489 751 G N -0.083 108.488 108.800 -0.382 0.000 2.645 751 G HA2 -0.175 3.774 3.960 -0.017 0.000 0.246 751 G HA3 -0.175 3.774 3.960 -0.017 0.000 0.246 751 G C -0.291 174.397 174.900 -0.353 0.000 1.322 751 G CA 0.301 45.213 45.100 -0.313 0.000 0.898 751 G HN 1.050 nan 8.290 nan 0.000 0.573 752 Y N 0.561 120.897 120.300 0.061 0.000 2.301 752 Y HA 0.554 5.097 4.550 -0.012 0.000 0.328 752 Y C 1.213 177.105 175.900 -0.012 0.000 1.242 752 Y CA 0.629 58.779 58.100 0.082 0.000 1.323 752 Y CB 1.712 40.248 38.460 0.127 0.000 1.266 752 Y HN 0.537 nan 8.280 nan 0.000 0.527 753 T N 1.567 116.194 114.554 0.122 0.000 2.840 753 T HA 0.209 4.549 4.350 -0.017 0.000 0.287 753 T C -0.484 174.228 174.700 0.021 0.000 0.991 753 T CA -0.955 61.153 62.100 0.012 0.000 0.964 753 T CB 0.796 69.582 68.868 -0.136 0.000 0.954 753 T HN 0.495 nan 8.240 nan 0.000 0.438 754 T N 3.831 118.383 114.554 -0.004 0.000 2.829 754 T HA 0.393 4.733 4.350 -0.017 0.000 0.293 754 T C 0.607 175.290 174.700 -0.028 0.000 0.970 754 T CA -0.257 61.791 62.100 -0.086 0.000 1.168 754 T CB -0.171 68.576 68.868 -0.202 0.000 0.911 754 T HN 0.607 nan 8.240 nan 0.000 0.535 755 V N 0.252 120.153 119.914 -0.021 0.000 3.167 755 V HA 1.025 5.135 4.120 -0.017 0.000 0.310 755 V C -0.487 175.689 176.094 0.137 0.000 1.207 755 V CA -1.631 60.741 62.300 0.121 0.000 1.059 755 V CB 1.792 33.677 31.823 0.103 0.000 1.079 755 V HN 0.928 nan 8.190 nan 0.000 0.446 756 A N 0.719 123.669 122.820 0.216 0.000 2.340 756 A HA 0.917 5.227 4.320 -0.017 0.000 0.331 756 A C -0.824 176.826 177.584 0.111 0.000 1.140 756 A CA -0.750 51.396 52.037 0.181 0.000 0.801 756 A CB 1.768 20.901 19.000 0.222 0.000 1.234 756 A HN 1.408 nan 8.150 nan 0.000 0.469 757 V N 2.128 122.091 119.914 0.081 0.000 2.483 757 V HA 0.392 4.502 4.120 -0.017 0.000 0.297 757 V C -0.030 176.088 176.094 0.038 0.000 1.027 757 V CA -0.643 61.690 62.300 0.054 0.000 0.855 757 V CB 1.606 33.459 31.823 0.049 0.000 0.995 757 V HN 0.951 nan 8.190 nan 0.000 0.424 758 K N 6.029 126.443 120.400 0.022 0.000 2.130 758 K HA 0.858 5.168 4.320 -0.017 0.000 0.268 758 K C -0.498 176.094 176.600 -0.013 0.000 0.983 758 K CA -0.525 55.766 56.287 0.007 0.000 0.893 758 K CB 1.229 33.732 32.500 0.005 0.000 1.066 758 K HN 0.834 nan 8.250 nan 0.000 0.450 759 M N 2.135 121.726 119.600 -0.014 0.000 2.683 759 M HA 0.384 4.853 4.480 -0.017 0.000 0.274 759 M C -1.477 174.808 176.300 -0.024 0.000 1.272 759 M CA -1.108 54.179 55.300 -0.023 0.000 0.833 759 M CB 1.109 33.704 32.600 -0.009 0.000 1.708 759 M HN 0.328 nan 8.290 nan 0.000 0.463 760 L N 2.418 123.624 121.223 -0.029 0.000 2.426 760 L HA 0.313 4.643 4.340 -0.017 0.000 0.271 760 L C 0.429 177.289 176.870 -0.016 0.000 1.169 760 L CA -0.346 54.478 54.840 -0.027 0.000 0.836 760 L CB 0.481 42.522 42.059 -0.031 0.000 1.112 760 L HN 0.693 nan 8.230 nan 0.000 0.465 761 K N 1.178 121.569 120.400 -0.015 0.000 2.286 761 K HA 0.049 4.359 4.320 -0.017 0.000 0.256 761 K C 0.009 176.603 176.600 -0.009 0.000 0.999 761 K CA -0.501 55.780 56.287 -0.010 0.000 0.908 761 K CB 0.227 32.721 32.500 -0.010 0.000 0.981 761 K HN 0.393 nan 8.250 nan 0.000 0.500 762 E N 1.837 122.034 120.200 -0.005 0.000 2.653 762 E HA -0.109 4.231 4.350 -0.017 0.000 0.264 762 E C -0.094 176.502 176.600 -0.006 0.000 0.949 762 E CA 0.090 56.487 56.400 -0.004 0.000 0.953 762 E CB -0.334 29.364 29.700 -0.002 0.000 0.925 762 E HN 0.671 nan 8.360 nan 0.000 0.475 763 N N -1.337 117.359 118.700 -0.006 0.000 2.738 763 N HA -0.188 4.542 4.740 -0.017 0.000 0.249 763 N C -0.402 175.102 175.510 -0.010 0.000 1.047 763 N CA 0.863 53.909 53.050 -0.007 0.000 0.707 763 N CB -1.728 36.756 38.487 -0.005 0.000 0.937 763 N HN 0.774 nan 8.380 nan 0.000 0.545 764 A N 0.019 122.832 122.820 -0.013 0.000 2.498 764 A HA 0.477 4.787 4.320 -0.017 0.000 0.239 764 A C 1.034 178.608 177.584 -0.017 0.000 1.068 764 A CA 0.414 52.441 52.037 -0.017 0.000 0.766 764 A CB 0.340 19.327 19.000 -0.022 0.000 1.003 764 A HN 0.599 nan 8.150 nan 0.000 0.497 765 S N 2.111 117.800 115.700 -0.019 0.000 2.693 765 S HA 0.552 5.012 4.470 -0.017 0.000 0.276 765 S C -2.008 172.580 174.600 -0.021 0.000 1.192 765 S CA -1.108 57.082 58.200 -0.017 0.000 0.994 765 S CB 0.900 64.090 63.200 -0.016 0.000 1.012 765 S HN 0.397 nan 8.310 nan 0.000 0.550 766 P HA -0.079 nan 4.420 nan 0.000 0.216 766 P C 1.705 178.988 177.300 -0.028 0.000 1.150 766 P CA 1.236 64.323 63.100 -0.022 0.000 0.837 766 P CB -0.118 31.572 31.700 -0.015 0.000 0.786 767 S N -0.554 115.130 115.700 -0.026 0.000 2.359 767 S HA -0.221 4.239 4.470 -0.017 0.000 0.224 767 S C 1.808 176.385 174.600 -0.038 0.000 1.035 767 S CA 1.595 59.777 58.200 -0.031 0.000 1.018 767 S CB -0.656 62.527 63.200 -0.027 0.000 0.876 767 S HN 0.204 nan 8.310 nan 0.000 0.448 768 E N 0.280 120.458 120.200 -0.037 0.000 2.106 768 E HA -0.081 4.258 4.350 -0.017 0.000 0.192 768 E C 2.044 178.615 176.600 -0.049 0.000 0.984 768 E CA 1.032 57.407 56.400 -0.041 0.000 0.806 768 E CB -0.237 29.441 29.700 -0.036 0.000 0.750 768 E HN 0.388 nan 8.360 nan 0.000 0.458 769 L N 1.500 122.693 121.223 -0.049 0.000 2.083 769 L HA -0.164 4.166 4.340 -0.017 0.000 0.209 769 L C 2.363 179.189 176.870 -0.074 0.000 1.083 769 L CA 1.739 56.540 54.840 -0.065 0.000 0.752 769 L CB -0.277 41.748 42.059 -0.058 0.000 0.899 769 L HN -0.059 nan 8.230 nan 0.000 0.433 770 R N -0.619 119.846 120.500 -0.058 0.000 2.091 770 R HA -0.190 4.139 4.340 -0.017 0.000 0.238 770 R C 1.848 178.112 176.300 -0.059 0.000 1.136 770 R CA 1.985 58.050 56.100 -0.057 0.000 0.959 770 R CB -0.484 29.791 30.300 -0.043 0.000 0.856 770 R HN 0.387 nan 8.270 nan 0.000 0.437 771 D N 0.736 121.102 120.400 -0.057 0.000 2.097 771 D HA -0.176 4.453 4.640 -0.017 0.000 0.195 771 D C 1.883 178.154 176.300 -0.048 0.000 0.989 771 D CA 1.036 55.003 54.000 -0.055 0.000 0.827 771 D CB -0.304 40.461 40.800 -0.058 0.000 0.966 771 D HN 0.183 nan 8.370 nan 0.000 0.456 772 L N 0.714 121.903 121.223 -0.057 0.000 2.012 772 L HA -0.124 4.205 4.340 -0.017 0.000 0.210 772 L C 2.273 179.109 176.870 -0.056 0.000 1.073 772 L CA 1.387 56.191 54.840 -0.060 0.000 0.748 772 L CB -0.647 41.361 42.059 -0.086 0.000 0.891 772 L HN 0.036 nan 8.230 nan 0.000 0.431 773 L N -1.242 119.921 121.223 -0.099 0.000 2.042 773 L HA -0.242 4.088 4.340 -0.017 0.000 0.210 773 L C 2.713 179.580 176.870 -0.005 0.000 1.076 773 L CA 1.672 56.446 54.840 -0.110 0.000 0.749 773 L CB -0.729 41.222 42.059 -0.180 0.000 0.893 773 L HN 0.471 nan 8.230 nan 0.000 0.432 774 S N -0.402 115.284 115.700 -0.024 0.000 2.362 774 S HA -0.226 4.234 4.470 -0.017 0.000 0.221 774 S C 1.935 176.529 174.600 -0.008 0.000 1.032 774 S CA 1.259 59.444 58.200 -0.024 0.000 0.973 774 S CB -0.130 63.048 63.200 -0.038 0.000 0.849 774 S HN 0.484 nan 8.310 nan 0.000 0.465 775 E N -0.315 119.895 120.200 0.017 0.000 2.114 775 E HA -0.236 4.104 4.350 -0.017 0.000 0.199 775 E C 1.810 178.446 176.600 0.061 0.000 1.008 775 E CA 1.729 58.163 56.400 0.057 0.000 0.810 775 E CB -0.484 29.254 29.700 0.064 0.000 0.739 775 E HN 0.606 nan 8.360 nan 0.000 0.456 776 F N 2.133 122.015 119.950 -0.114 0.000 2.102 776 F HA -0.155 4.357 4.527 -0.025 0.000 0.298 776 F C 2.043 177.725 175.800 -0.197 0.000 1.105 776 F CA 1.926 59.835 58.000 -0.152 0.000 1.239 776 F CB -0.854 38.078 39.000 -0.114 0.000 0.991 776 F HN 0.106 nan 8.300 nan 0.000 0.474 777 N N 0.248 118.810 118.700 -0.231 0.000 2.149 777 N HA -0.159 4.571 4.740 -0.017 0.000 0.188 777 N C 1.856 177.193 175.510 -0.287 0.000 1.019 777 N CA 1.664 54.523 53.050 -0.318 0.000 0.857 777 N CB -0.058 38.342 38.487 -0.144 0.000 0.997 777 N HN 0.281 nan 8.380 nan 0.000 0.426 778 V N 1.574 121.361 119.914 -0.213 0.000 2.346 778 V HA -0.119 3.991 4.120 -0.017 0.000 0.244 778 V C 2.499 178.380 176.094 -0.356 0.000 1.037 778 V CA 0.826 62.992 62.300 -0.223 0.000 1.029 778 V CB -0.351 31.398 31.823 -0.123 0.000 0.663 778 V HN 0.286 nan 8.190 nan 0.000 0.454 779 L N -0.299 120.691 121.223 -0.388 0.000 2.127 779 L HA -0.245 4.085 4.340 -0.017 0.000 0.211 779 L C 2.490 179.060 176.870 -0.499 0.000 1.089 779 L CA 1.660 56.233 54.840 -0.444 0.000 0.757 779 L CB -0.589 41.296 42.059 -0.289 0.000 0.899 779 L HN 0.323 nan 8.230 nan 0.000 0.434 780 K N -0.419 119.583 120.400 -0.664 0.000 2.280 780 K HA -0.193 4.117 4.320 -0.017 0.000 0.202 780 K C 1.919 178.347 176.600 -0.286 0.000 1.047 780 K CA 1.117 56.922 56.287 -0.803 0.000 0.942 780 K CB 0.002 31.962 32.500 -0.900 0.000 0.739 780 K HN 0.446 nan 8.250 nan 0.000 0.457 781 Q N -0.052 119.610 119.800 -0.230 0.000 2.378 781 Q HA 0.050 4.380 4.340 -0.017 0.000 0.216 781 Q C 0.011 175.991 176.000 -0.033 0.000 0.892 781 Q CA -0.028 55.717 55.803 -0.097 0.000 0.931 781 Q CB 1.087 29.757 28.738 -0.114 0.000 1.086 781 Q HN 0.129 nan 8.270 nan 0.000 0.528 782 V N -1.086 118.783 119.914 -0.074 0.000 2.581 782 V HA 0.616 4.726 4.120 -0.017 0.000 0.303 782 V C -0.827 175.297 176.094 0.050 0.000 1.041 782 V CA -0.771 61.563 62.300 0.057 0.000 0.907 782 V CB 1.884 33.701 31.823 -0.011 0.000 0.994 782 V HN 0.056 nan 8.190 nan 0.000 0.442 783 N N 3.028 121.796 118.700 0.112 0.000 2.519 783 N HA 0.458 5.188 4.740 -0.017 0.000 0.291 783 N C -1.684 173.658 175.510 -0.279 0.000 1.107 783 N CA -0.330 52.690 53.050 -0.049 0.000 0.904 783 N CB 1.554 40.036 38.487 -0.007 0.000 1.500 783 N HN 1.054 nan 8.380 nan 0.000 0.510 784 H N 1.837 120.672 119.070 -0.392 0.000 3.112 784 H HA 0.206 4.752 4.556 -0.018 0.000 0.347 784 H C -2.285 172.855 175.328 -0.314 0.000 1.188 784 H CA -0.834 54.903 56.048 -0.519 0.000 1.240 784 H CB 2.590 31.862 29.762 -0.815 0.000 1.920 784 H HN 0.155 nan 8.280 nan 0.000 0.535 785 P HA -0.050 nan 4.420 nan 0.000 0.225 785 P C 0.462 177.461 177.300 -0.501 0.000 1.148 785 P CA 1.207 63.969 63.100 -0.563 0.000 0.779 785 P CB 0.191 31.471 31.700 -0.701 0.000 0.780 786 H N -2.058 117.101 119.070 0.150 0.000 2.512 786 H HA 0.328 4.874 4.556 -0.017 0.000 0.276 786 H C -0.147 175.259 175.328 0.130 0.000 1.126 786 H CA -0.175 55.966 56.048 0.155 0.000 1.060 786 H CB 0.633 30.481 29.762 0.142 0.000 1.646 786 H HN -0.047 nan 8.280 nan 0.000 0.571 787 V N 1.786 121.817 119.914 0.196 0.000 2.555 787 V HA 0.127 4.237 4.120 -0.017 0.000 0.302 787 V C 0.431 176.585 176.094 0.101 0.000 1.038 787 V CA -1.056 61.361 62.300 0.194 0.000 0.887 787 V CB 2.586 34.523 31.823 0.190 0.000 0.991 787 V HN 0.074 nan 8.190 nan 0.000 0.434 788 I N 4.323 124.981 120.570 0.146 0.000 2.906 788 I HA -0.015 4.145 4.170 -0.017 0.000 0.302 788 I C 0.550 176.643 176.117 -0.040 0.000 1.220 788 I CA 0.711 62.045 61.300 0.056 0.000 1.441 788 I CB 0.149 38.216 38.000 0.110 0.000 1.336 788 I HN 0.696 nan 8.210 nan 0.000 0.565 789 K N 7.256 127.586 120.400 -0.117 0.000 2.201 789 K HA 0.372 4.682 4.320 -0.017 0.000 0.278 789 K C -1.064 175.361 176.600 -0.292 0.000 1.027 789 K CA -0.833 55.331 56.287 -0.204 0.000 0.909 789 K CB 0.861 33.210 32.500 -0.253 0.000 1.062 789 K HN 0.595 nan 8.250 nan 0.000 0.465 790 L N 5.260 126.363 121.223 -0.201 0.000 2.305 790 L HA 0.210 4.540 4.340 -0.017 0.000 0.281 790 L C -0.519 176.372 176.870 0.034 0.000 1.085 790 L CA 0.232 55.002 54.840 -0.116 0.000 0.813 790 L CB 0.667 42.626 42.059 -0.166 0.000 1.157 790 L HN 0.736 nan 8.230 nan 0.000 0.436 791 Y N 3.775 124.200 120.300 0.208 0.000 2.522 791 Y HA 0.599 5.138 4.550 -0.018 0.000 0.277 791 Y C 1.350 177.470 175.900 0.366 0.000 1.104 791 Y CA 0.033 58.270 58.100 0.228 0.000 1.260 791 Y CB 0.174 38.643 38.460 0.015 0.000 1.151 791 Y HN 0.729 nan 8.280 nan 0.000 0.539 792 G N -1.020 108.082 108.800 0.503 0.000 2.336 792 G HA2 0.549 4.499 3.960 -0.017 0.000 0.286 792 G HA3 0.549 4.499 3.960 -0.017 0.000 0.286 792 G C -1.880 173.198 174.900 0.296 0.000 1.269 792 G CA -0.256 45.176 45.100 0.552 0.000 0.873 792 G HN 0.288 nan 8.290 nan 0.000 0.494 793 A N -1.659 121.304 122.820 0.238 0.000 2.539 793 A HA 0.666 4.976 4.320 -0.017 0.000 0.296 793 A C -0.747 176.920 177.584 0.138 0.000 1.073 793 A CA -0.267 51.762 52.037 -0.013 0.000 0.700 793 A CB 1.223 19.907 19.000 -0.526 0.000 1.296 793 A HN 1.605 nan 8.150 nan 0.000 0.405 794 C N 1.968 121.335 119.300 0.112 0.000 2.265 794 C HA 0.587 5.037 4.460 -0.017 0.000 0.332 794 C C 1.616 176.659 174.990 0.089 0.000 1.248 794 C CA 0.327 59.422 59.018 0.128 0.000 1.727 794 C CB -0.079 27.743 27.740 0.136 0.000 2.348 794 C HN 1.006 nan 8.230 nan 0.000 0.519 795 S N 1.580 117.350 115.700 0.116 0.000 2.649 795 S HA 0.016 4.476 4.470 -0.017 0.000 0.246 795 S C 1.032 175.714 174.600 0.136 0.000 1.057 795 S CA -0.238 58.067 58.200 0.174 0.000 1.051 795 S CB -0.056 63.355 63.200 0.352 0.000 1.018 795 S HN 0.769 nan 8.310 nan 0.000 0.569 796 Q N 2.122 121.970 119.800 0.080 0.000 1.755 796 Q HA 0.138 4.468 4.340 -0.017 0.000 0.320 796 Q C 0.761 176.791 176.000 0.051 0.000 0.959 796 Q CA 1.690 57.524 55.803 0.052 0.000 0.889 796 Q CB -1.091 27.664 28.738 0.027 0.000 0.920 796 Q HN 0.749 nan 8.270 nan 0.000 0.421 797 D N -0.315 120.107 120.400 0.037 0.000 2.280 797 D HA 0.503 5.133 4.640 -0.017 0.000 0.236 797 D C 0.308 176.628 176.300 0.033 0.000 1.082 797 D CA 0.271 54.290 54.000 0.031 0.000 0.834 797 D CB 0.919 41.731 40.800 0.020 0.000 1.100 797 D HN 0.543 nan 8.370 nan 0.000 0.486 798 G N 1.558 110.379 108.800 0.034 0.000 2.423 798 G HA2 0.273 4.222 3.960 -0.017 0.000 0.684 798 G HA3 0.273 4.222 3.960 -0.017 0.000 0.684 798 G C -2.861 172.060 174.900 0.034 0.000 1.309 798 G CA -0.514 44.605 45.100 0.031 0.000 0.950 798 G HN 0.763 nan 8.290 nan 0.000 0.587 799 P HA 0.495 nan 4.420 nan 0.000 0.272 799 P C 0.017 177.325 177.300 0.013 0.000 1.230 799 P CA -0.709 62.401 63.100 0.015 0.000 0.788 799 P CB 0.654 32.358 31.700 0.006 0.000 0.949 800 L N 2.471 123.688 121.223 -0.009 0.000 2.462 800 L HA 0.200 4.529 4.340 -0.017 0.000 0.272 800 L C -0.869 175.966 176.870 -0.058 0.000 1.166 800 L CA 0.585 55.400 54.840 -0.042 0.000 0.880 800 L CB -0.662 41.329 42.059 -0.113 0.000 1.142 800 L HN 0.176 nan 8.230 nan 0.000 0.473 801 L N 6.873 128.061 121.223 -0.059 0.000 2.404 801 L HA 0.448 4.778 4.340 -0.017 0.000 0.272 801 L C -0.897 175.921 176.870 -0.088 0.000 0.980 801 L CA -0.586 54.230 54.840 -0.040 0.000 0.836 801 L CB 1.579 43.651 42.059 0.022 0.000 1.238 801 L HN 0.512 nan 8.230 nan 0.000 0.408 802 L N 4.702 125.865 121.223 -0.100 0.000 2.289 802 L HA 0.565 4.894 4.340 -0.017 0.000 0.285 802 L C -0.386 176.482 176.870 -0.003 0.000 1.049 802 L CA -0.482 54.294 54.840 -0.105 0.000 0.804 802 L CB 1.671 43.671 42.059 -0.099 0.000 1.195 802 L HN 0.493 nan 8.230 nan 0.000 0.428 803 I N 4.341 124.936 120.570 0.040 0.000 2.362 803 I HA 0.476 4.636 4.170 -0.017 0.000 0.289 803 I C -0.101 176.094 176.117 0.129 0.000 0.994 803 I CA -0.777 60.575 61.300 0.086 0.000 1.158 803 I CB 1.793 39.823 38.000 0.050 0.000 1.315 803 I HN 0.362 nan 8.210 nan 0.000 0.451 804 V N 1.544 121.528 119.914 0.117 0.000 3.102 804 V HA 0.527 4.637 4.120 -0.017 0.000 0.312 804 V C -0.259 175.882 176.094 0.078 0.000 1.135 804 V CA -0.950 61.360 62.300 0.017 0.000 1.022 804 V CB 1.865 33.689 31.823 0.002 0.000 1.056 804 V HN 0.805 nan 8.190 nan 0.000 0.436 805 E N 1.095 121.208 120.200 -0.145 0.000 2.415 805 E HA 0.088 4.428 4.350 -0.017 0.000 0.263 805 E C -1.220 175.464 176.600 0.139 0.000 0.995 805 E CA -0.258 56.177 56.400 0.058 0.000 0.915 805 E CB 0.410 30.039 29.700 -0.118 0.000 0.951 805 E HN 0.752 nan 8.360 nan 0.000 0.449 806 Y N 3.266 123.612 120.300 0.076 0.000 2.442 806 Y HA 0.261 4.801 4.550 -0.018 0.000 0.330 806 Y C -0.410 175.491 175.900 0.003 0.000 1.129 806 Y CA -0.357 57.763 58.100 0.033 0.000 1.365 806 Y CB 0.733 39.213 38.460 0.033 0.000 1.233 806 Y HN 0.490 nan 8.280 nan 0.000 0.529 807 A N 7.516 129.997 122.820 -0.566 0.000 2.341 807 A HA 0.260 4.569 4.320 -0.017 0.000 0.326 807 A C 1.329 178.446 177.584 -0.779 0.000 1.402 807 A CA -0.584 51.168 52.037 -0.476 0.000 0.957 807 A CB 0.201 19.035 19.000 -0.278 0.000 1.151 807 A HN 1.063 nan 8.150 nan 0.000 0.533 808 K N 1.780 121.811 120.400 -0.614 0.000 2.097 808 K HA -0.255 4.055 4.320 -0.017 0.000 0.214 808 K C 0.405 176.647 176.600 -0.596 0.000 1.052 808 K CA 2.540 58.466 56.287 -0.601 0.000 0.932 808 K CB -0.297 31.823 32.500 -0.632 0.000 0.716 808 K HN 0.811 nan 8.250 nan 0.000 0.455 809 Y N -0.413 119.792 120.300 -0.159 0.000 2.457 809 Y HA 0.245 4.785 4.550 -0.016 0.000 0.263 809 Y C 1.296 177.179 175.900 -0.028 0.000 1.164 809 Y CA 0.219 58.304 58.100 -0.024 0.000 1.274 809 Y CB 0.621 39.080 38.460 -0.001 0.000 1.097 809 Y HN 0.398 nan 8.280 nan 0.000 0.523 810 G N 0.574 109.346 108.800 -0.048 0.000 2.539 810 G HA2 -0.303 3.647 3.960 -0.017 0.000 0.256 810 G HA3 -0.303 3.647 3.960 -0.017 0.000 0.256 810 G C 0.074 174.969 174.900 -0.008 0.000 1.233 810 G CA -0.228 44.850 45.100 -0.038 0.000 0.936 810 G HN 0.642 nan 8.290 nan 0.000 0.571 811 S N -0.090 115.624 115.700 0.023 0.000 2.564 811 S HA 0.420 4.880 4.470 -0.017 0.000 0.278 811 S C 1.562 176.193 174.600 0.052 0.000 1.333 811 S CA 0.410 58.619 58.200 0.016 0.000 1.048 811 S CB 1.560 64.771 63.200 0.018 0.000 0.900 811 S HN 1.960 nan 8.310 nan 0.000 0.505 812 L N 2.812 124.039 121.223 0.007 0.000 2.043 812 L HA -0.099 4.231 4.340 -0.017 0.000 0.212 812 L C 2.698 179.644 176.870 0.127 0.000 1.075 812 L CA 2.128 56.983 54.840 0.025 0.000 0.752 812 L CB -0.979 41.061 42.059 -0.032 0.000 0.891 812 L HN 0.971 nan 8.230 nan 0.000 0.432 813 R N -0.770 119.790 120.500 0.101 0.000 2.073 813 R HA -0.132 4.197 4.340 -0.017 0.000 0.234 813 R C 2.192 178.559 176.300 0.113 0.000 1.134 813 R CA 1.506 57.676 56.100 0.116 0.000 0.952 813 R CB -0.865 29.500 30.300 0.108 0.000 0.850 813 R HN 0.537 nan 8.270 nan 0.000 0.433 814 G N 0.259 109.125 108.800 0.110 0.000 2.418 814 G HA2 -0.315 3.635 3.960 -0.017 0.000 0.217 814 G HA3 -0.315 3.635 3.960 -0.017 0.000 0.217 814 G C 1.284 176.257 174.900 0.122 0.000 1.158 814 G CA 0.642 45.803 45.100 0.103 0.000 0.771 814 G HN 0.400 nan 8.290 nan 0.000 0.545 815 F N 1.178 121.134 119.950 0.009 0.000 2.095 815 F HA -0.027 4.490 4.527 -0.017 0.000 0.298 815 F C 2.491 178.288 175.800 -0.005 0.000 1.104 815 F CA 1.336 59.330 58.000 -0.011 0.000 1.232 815 F CB -0.164 38.794 39.000 -0.070 0.000 0.987 815 F HN 0.050 nan 8.300 nan 0.000 0.475 816 L N -0.321 120.967 121.223 0.109 0.000 2.056 816 L HA -0.172 4.158 4.340 -0.017 0.000 0.207 816 L C 2.575 179.424 176.870 -0.035 0.000 1.078 816 L CA 1.333 56.195 54.840 0.036 0.000 0.749 816 L CB -0.645 41.482 42.059 0.114 0.000 0.901 816 L HN 0.003 nan 8.230 nan 0.000 0.433 817 R N 0.166 120.665 120.500 -0.001 0.000 2.189 817 R HA -0.125 4.205 4.340 -0.017 0.000 0.223 817 R C 2.115 178.389 176.300 -0.043 0.000 1.092 817 R CA 1.292 57.387 56.100 -0.008 0.000 0.989 817 R CB -0.294 30.021 30.300 0.026 0.000 0.876 817 R HN 0.459 nan 8.270 nan 0.000 0.457 818 E N 0.673 120.824 120.200 -0.082 0.000 2.489 818 E HA 0.099 4.439 4.350 -0.017 0.000 0.193 818 E C 0.364 176.870 176.600 -0.157 0.000 1.057 818 E CA 0.209 56.547 56.400 -0.103 0.000 0.866 818 E CB 0.323 29.964 29.700 -0.097 0.000 0.916 818 E HN 0.163 nan 8.360 nan 0.000 0.500 819 S N -0.893 114.703 115.700 -0.174 0.000 2.745 819 S HA 0.713 5.173 4.470 -0.017 0.000 0.292 819 S C 0.249 174.788 174.600 -0.101 0.000 1.133 819 S CA -0.700 57.396 58.200 -0.174 0.000 0.998 819 S CB 1.743 64.814 63.200 -0.215 0.000 1.087 819 S HN 0.558 nan 8.310 nan 0.000 0.551 845 A N 1.796 124.577 122.820 -0.065 0.000 2.260 845 A HA 0.774 5.083 4.320 -0.017 0.000 0.312 845 A C -0.204 177.359 177.584 -0.035 0.000 1.321 845 A CA -0.278 51.731 52.037 -0.047 0.000 0.928 845 A CB -0.128 18.852 19.000 -0.033 0.000 1.158 845 A HN 0.473 nan 8.150 nan 0.000 0.542 846 L N 2.495 123.695 121.223 -0.038 0.000 2.346 846 L HA 0.585 4.914 4.340 -0.017 0.000 0.274 846 L C 0.762 177.596 176.870 -0.061 0.000 1.007 846 L CA -0.723 54.099 54.840 -0.030 0.000 0.818 846 L CB 2.411 44.476 42.059 0.010 0.000 1.284 846 L HN 0.797 nan 8.230 nan 0.000 0.424 847 T N -1.613 112.889 114.554 -0.086 0.000 2.927 847 T HA 0.240 4.579 4.350 -0.017 0.000 0.281 847 T C 0.804 175.431 174.700 -0.122 0.000 0.998 847 T CA -0.754 61.291 62.100 -0.091 0.000 1.019 847 T CB 1.339 70.157 68.868 -0.083 0.000 1.061 847 T HN 0.553 nan 8.240 nan 0.000 0.518 848 M N 1.589 121.128 119.600 -0.101 0.000 2.267 848 M HA 0.097 4.566 4.480 -0.017 0.000 0.263 848 M C 2.058 178.280 176.300 -0.130 0.000 1.063 848 M CA 1.877 57.114 55.300 -0.105 0.000 1.090 848 M CB -1.301 31.253 32.600 -0.077 0.000 1.392 848 M HN 0.912 nan 8.290 nan 0.000 0.422 849 G N -0.818 107.902 108.800 -0.133 0.000 2.421 849 G HA2 -0.172 3.778 3.960 -0.017 0.000 0.217 849 G HA3 -0.172 3.778 3.960 -0.017 0.000 0.217 849 G C 1.232 175.996 174.900 -0.227 0.000 1.143 849 G CA 0.832 45.845 45.100 -0.144 0.000 0.784 849 G HN 0.432 nan 8.290 nan 0.000 0.541 850 D N 0.895 121.110 120.400 -0.309 0.000 2.097 850 D HA -0.084 4.546 4.640 -0.017 0.000 0.195 850 D C 2.695 178.389 176.300 -1.010 0.000 0.989 850 D CA 0.584 54.208 54.000 -0.627 0.000 0.827 850 D CB -0.322 40.173 40.800 -0.509 0.000 0.966 850 D HN 0.286 nan 8.370 nan 0.000 0.456 851 L N 0.459 121.338 121.223 -0.573 0.000 2.042 851 L HA -0.146 4.184 4.340 -0.017 0.000 0.210 851 L C 2.596 179.373 176.870 -0.155 0.000 1.076 851 L CA 0.784 55.427 54.840 -0.329 0.000 0.749 851 L CB -0.420 41.564 42.059 -0.125 0.000 0.893 851 L HN 0.002 nan 8.230 nan 0.000 0.432 852 I N -0.553 119.942 120.570 -0.126 0.000 2.252 852 I HA -0.279 3.880 4.170 -0.017 0.000 0.245 852 I C 2.901 179.057 176.117 0.065 0.000 1.102 852 I CA 1.394 62.691 61.300 -0.004 0.000 1.385 852 I CB -0.284 37.702 38.000 -0.022 0.000 1.064 852 I HN 0.251 nan 8.210 nan 0.000 0.414 853 S N 0.994 116.665 115.700 -0.048 0.000 2.370 853 S HA -0.191 4.269 4.470 -0.017 0.000 0.226 853 S C 2.099 176.882 174.600 0.304 0.000 1.033 853 S CA 1.383 59.627 58.200 0.074 0.000 1.011 853 S CB -0.364 62.807 63.200 -0.049 0.000 0.852 853 S HN 0.288 nan 8.310 nan 0.000 0.457 854 F N 2.259 122.279 119.950 0.116 0.000 2.102 854 F HA 0.149 4.667 4.527 -0.016 0.000 0.298 854 F C 2.948 178.809 175.800 0.101 0.000 1.105 854 F CA 0.247 58.294 58.000 0.078 0.000 1.239 854 F CB -1.686 37.343 39.000 0.049 0.000 0.991 854 F HN 0.335 nan 8.300 nan 0.000 0.474 855 A N -0.783 122.236 122.820 0.331 0.000 1.908 855 A HA -0.260 4.050 4.320 -0.017 0.000 0.218 855 A C 2.180 180.019 177.584 0.424 0.000 1.181 855 A CA 1.569 53.798 52.037 0.322 0.000 0.627 855 A CB -1.697 17.456 19.000 0.255 0.000 0.818 855 A HN 0.586 nan 8.150 nan 0.000 0.445 856 W N 0.644 122.050 121.300 0.175 0.000 2.381 856 W HA -0.190 4.460 4.660 -0.017 0.000 0.301 856 W C 2.285 178.825 176.519 0.034 0.000 1.205 856 W CA 1.961 59.373 57.345 0.112 0.000 1.285 856 W CB -0.202 29.297 29.460 0.065 0.000 1.133 856 W HN 0.455 nan 8.180 nan 0.000 0.521 857 Q N 0.174 119.991 119.800 0.028 0.000 2.084 857 Q HA -0.219 4.111 4.340 -0.017 0.000 0.202 857 Q C 2.167 177.865 176.000 -0.503 0.000 0.978 857 Q CA 2.244 57.736 55.803 -0.518 0.000 0.844 857 Q CB -0.501 27.901 28.738 -0.559 0.000 0.898 857 Q HN 0.420 nan 8.270 nan 0.000 0.426 858 I N 0.104 120.572 120.570 -0.170 0.000 2.179 858 I HA -0.293 3.867 4.170 -0.017 0.000 0.242 858 I C 2.601 178.620 176.117 -0.163 0.000 1.088 858 I CA 1.035 62.300 61.300 -0.057 0.000 1.357 858 I CB -0.381 37.721 38.000 0.170 0.000 1.051 858 I HN 0.141 nan 8.210 nan 0.000 0.409 859 S N 0.040 115.639 115.700 -0.168 0.000 2.370 859 S HA -0.214 4.245 4.470 -0.017 0.000 0.226 859 S C 2.092 176.410 174.600 -0.470 0.000 1.033 859 S CA 1.342 59.295 58.200 -0.412 0.000 1.011 859 S CB -0.128 62.860 63.200 -0.353 0.000 0.852 859 S HN 0.366 nan 8.310 nan 0.000 0.457 860 Q N 0.328 119.784 119.800 -0.574 0.000 2.084 860 Q HA -0.033 4.296 4.340 -0.017 0.000 0.202 860 Q C 2.374 178.147 176.000 -0.379 0.000 0.978 860 Q CA 1.566 57.079 55.803 -0.484 0.000 0.844 860 Q CB -1.265 27.085 28.738 -0.647 0.000 0.898 860 Q HN 0.658 nan 8.270 nan 0.000 0.426 861 G N 0.582 109.169 108.800 -0.356 0.000 2.418 861 G HA2 -0.230 3.720 3.960 -0.017 0.000 0.217 861 G HA3 -0.230 3.720 3.960 -0.017 0.000 0.217 861 G C 1.420 176.098 174.900 -0.369 0.000 1.158 861 G CA 0.751 45.611 45.100 -0.400 0.000 0.771 861 G HN 0.173 nan 8.290 nan 0.000 0.545 862 M N 0.488 119.776 119.600 -0.520 0.000 2.132 862 M HA -0.056 4.414 4.480 -0.017 0.000 0.263 862 M C 2.488 178.406 176.300 -0.636 0.000 1.065 862 M CA 1.319 56.130 55.300 -0.816 0.000 1.122 862 M CB -1.202 30.314 32.600 -1.805 0.000 1.365 862 M HN 0.525 nan 8.290 nan 0.000 0.411 863 Q N -0.610 118.927 119.800 -0.439 0.000 2.124 863 Q HA -0.242 4.087 4.340 -0.017 0.000 0.202 863 Q C 2.125 178.070 176.000 -0.091 0.000 0.977 863 Q CA 1.634 57.356 55.803 -0.136 0.000 0.850 863 Q CB -0.412 28.291 28.738 -0.059 0.000 0.901 863 Q HN 0.543 nan 8.270 nan 0.000 0.429 864 Y N 0.415 120.554 120.300 -0.268 0.000 2.145 864 Y HA -0.232 4.307 4.550 -0.018 0.000 0.286 864 Y C 1.688 177.504 175.900 -0.139 0.000 1.145 864 Y CA 1.305 59.275 58.100 -0.216 0.000 1.148 864 Y CB -0.248 37.949 38.460 -0.439 0.000 0.981 864 Y HN 0.168 nan 8.280 nan 0.000 0.507 865 L N 0.518 121.589 121.223 -0.254 0.000 2.056 865 L HA -0.123 4.207 4.340 -0.017 0.000 0.207 865 L C 2.753 179.519 176.870 -0.174 0.000 1.078 865 L CA 1.845 56.548 54.840 -0.227 0.000 0.749 865 L CB -2.104 39.944 42.059 -0.019 0.000 0.901 865 L HN 0.426 nan 8.230 nan 0.000 0.433 866 A N -0.148 122.602 122.820 -0.117 0.000 1.908 866 A HA -0.225 4.085 4.320 -0.017 0.000 0.218 866 A C 2.365 179.914 177.584 -0.058 0.000 1.181 866 A CA 2.117 54.141 52.037 -0.021 0.000 0.627 866 A CB -0.773 18.283 19.000 0.094 0.000 0.818 866 A HN 0.474 nan 8.150 nan 0.000 0.445 867 E N -1.000 119.132 120.200 -0.113 0.000 2.208 867 E HA -0.044 4.296 4.350 -0.017 0.000 0.193 867 E C 1.718 178.219 176.600 -0.165 0.000 0.988 867 E CA 1.382 57.715 56.400 -0.111 0.000 0.828 867 E CB -0.643 29.010 29.700 -0.079 0.000 0.763 867 E HN 0.537 nan 8.360 nan 0.000 0.478 868 M N -0.120 119.307 119.600 -0.288 0.000 2.630 868 M HA 0.022 4.492 4.480 -0.017 0.000 0.254 868 M C 0.646 176.867 176.300 -0.132 0.000 1.092 868 M CA 0.925 56.072 55.300 -0.254 0.000 1.087 868 M CB -0.202 32.166 32.600 -0.387 0.000 1.453 868 M HN 0.249 nan 8.290 nan 0.000 0.509 869 K N 0.548 120.893 120.400 -0.092 0.000 3.167 869 K HA -0.127 4.182 4.320 -0.017 0.000 0.272 869 K C -0.270 176.317 176.600 -0.021 0.000 1.137 869 K CA 0.385 56.650 56.287 -0.037 0.000 0.800 869 K CB -3.073 29.410 32.500 -0.027 0.000 1.253 869 K HN 0.497 nan 8.250 nan 0.000 0.497 870 L N 0.009 121.220 121.223 -0.020 0.000 2.325 870 L HA 0.701 5.031 4.340 -0.017 0.000 0.278 870 L C 0.675 177.584 176.870 0.065 0.000 1.023 870 L CA -1.137 53.716 54.840 0.022 0.000 0.811 870 L CB 1.925 44.008 42.059 0.039 0.000 1.249 870 L HN 0.181 nan 8.230 nan 0.000 0.431 871 V N -1.471 118.490 119.914 0.078 0.000 2.398 871 V HA 0.293 4.403 4.120 -0.017 0.000 0.286 871 V C 0.711 176.870 176.094 0.108 0.000 1.026 871 V CA -0.465 61.908 62.300 0.121 0.000 0.868 871 V CB 1.204 33.104 31.823 0.128 0.000 0.982 871 V HN 0.809 nan 8.190 nan 0.000 0.443 872 H N 4.827 123.920 119.070 0.039 0.000 2.384 872 H HA 0.074 4.619 4.556 -0.017 0.000 0.300 872 H C 1.672 176.968 175.328 -0.054 0.000 1.057 872 H CA 1.967 57.998 56.048 -0.030 0.000 1.370 872 H CB 0.414 30.128 29.762 -0.079 0.000 1.417 872 H HN 0.925 nan 8.280 nan 0.000 0.527 873 R N -1.088 119.512 120.500 0.166 0.000 3.733 873 R HA -0.172 4.158 4.340 -0.017 0.000 0.375 873 R C 0.090 176.472 176.300 0.136 0.000 0.588 873 R CA 1.618 57.773 56.100 0.091 0.000 1.567 873 R CB -1.472 28.718 30.300 -0.185 0.000 1.933 873 R HN 0.251 nan 8.270 nan 0.000 0.396 874 D N 0.876 121.380 120.400 0.174 0.000 3.035 874 D HA 0.190 4.819 4.640 -0.017 0.000 0.290 874 D C -0.961 175.449 176.300 0.182 0.000 1.360 874 D CA -0.345 53.725 54.000 0.116 0.000 0.862 874 D CB 0.201 40.968 40.800 -0.056 0.000 1.078 874 D HN -0.032 nan 8.370 nan 0.000 0.487 875 L N 1.476 122.818 121.223 0.198 0.000 2.361 875 L HA 0.551 4.881 4.340 -0.017 0.000 0.278 875 L C -0.435 176.507 176.870 0.120 0.000 1.113 875 L CA 0.081 54.957 54.840 0.061 0.000 0.849 875 L CB 0.543 42.680 42.059 0.130 0.000 1.155 875 L HN 0.169 nan 8.230 nan 0.000 0.452 876 A N 3.796 126.623 122.820 0.011 0.000 2.590 876 A HA 0.650 4.960 4.320 -0.017 0.000 0.294 876 A C 0.454 178.053 177.584 0.025 0.000 1.046 876 A CA -0.129 51.913 52.037 0.008 0.000 0.684 876 A CB 0.253 18.898 19.000 -0.591 0.000 1.279 876 A HN 0.967 nan 8.150 nan 0.000 0.415 877 A N 1.167 124.073 122.820 0.142 0.000 1.948 877 A HA -0.184 4.126 4.320 -0.017 0.000 0.220 877 A C 1.998 179.597 177.584 0.026 0.000 1.177 877 A CA 2.196 54.291 52.037 0.097 0.000 0.636 877 A CB -0.608 18.492 19.000 0.168 0.000 0.815 877 A HN 1.242 nan 8.150 nan 0.000 0.449 878 R N -0.575 119.914 120.500 -0.018 0.000 2.193 878 R HA -0.096 4.234 4.340 -0.017 0.000 0.229 878 R C 0.005 176.265 176.300 -0.067 0.000 1.110 878 R CA 1.702 57.771 56.100 -0.051 0.000 0.988 878 R CB -0.448 29.795 30.300 -0.096 0.000 0.871 878 R HN 0.424 nan 8.270 nan 0.000 0.458 879 N N 0.642 119.292 118.700 -0.084 0.000 2.273 879 N HA 0.183 4.913 4.740 -0.017 0.000 0.231 879 N C -0.699 174.770 175.510 -0.070 0.000 1.134 879 N CA 0.026 53.031 53.050 -0.075 0.000 0.856 879 N CB 0.759 39.201 38.487 -0.075 0.000 1.068 879 N HN 0.136 nan 8.380 nan 0.000 0.510 880 I N 1.349 121.884 120.570 -0.057 0.000 2.474 880 I HA 0.405 4.565 4.170 -0.017 0.000 0.294 880 I C 0.183 176.264 176.117 -0.060 0.000 1.005 880 I CA -0.679 60.586 61.300 -0.059 0.000 1.113 880 I CB 1.739 39.703 38.000 -0.059 0.000 1.289 880 I HN -0.226 nan 8.210 nan 0.000 0.436 881 L N 5.139 126.324 121.223 -0.063 0.000 2.334 881 L HA 0.655 4.985 4.340 -0.017 0.000 0.270 881 L C -0.408 176.376 176.870 -0.143 0.000 1.018 881 L CA -1.044 53.743 54.840 -0.088 0.000 0.811 881 L CB 2.054 44.068 42.059 -0.075 0.000 1.271 881 L HN 0.187 nan 8.230 nan 0.000 0.443 882 V N 1.523 121.326 119.914 -0.185 0.000 2.350 882 V HA 0.624 4.734 4.120 -0.017 0.000 0.285 882 V C 0.323 176.346 176.094 -0.118 0.000 1.014 882 V CA -0.492 61.643 62.300 -0.276 0.000 0.831 882 V CB 1.053 32.500 31.823 -0.626 0.000 1.000 882 V HN 0.886 nan 8.190 nan 0.000 0.433 883 A N 3.631 126.401 122.820 -0.084 0.000 0.000 883 A HA 0.800 5.110 4.320 -0.017 0.000 0.000 883 A C 0.685 178.303 177.584 0.058 0.000 0.000 883 A CA 0.132 52.139 52.037 -0.050 0.000 0.000 883 A CB 0.251 19.224 19.000 -0.045 0.000 0.000 883 A HN 1.147 nan 8.150 nan 0.000 0.000 884 E N -0.787 119.432 120.200 0.031 0.000 2.608 884 E HA 0.387 4.726 4.350 -0.017 0.000 0.259 884 E C 1.228 177.910 176.600 0.137 0.000 0.951 884 E CA 0.739 57.201 56.400 0.104 0.000 0.945 884 E CB -1.025 28.709 29.700 0.056 0.000 0.916 884 E HN 2.606 nan 8.360 nan 0.000 0.477 885 G N 2.421 111.343 108.800 0.204 0.000 2.160 885 G HA2 -0.329 3.620 3.960 -0.017 0.000 0.244 885 G HA3 -0.329 3.620 3.960 -0.017 0.000 0.244 885 G C 0.735 175.697 174.900 0.104 0.000 1.022 885 G CA 0.485 45.671 45.100 0.143 0.000 0.741 885 G HN 1.549 nan 8.290 nan 0.000 0.508 886 R N -1.895 118.629 120.500 0.041 0.000 3.416 886 R HA -0.166 4.164 4.340 -0.017 0.000 0.263 886 R C 0.167 176.408 176.300 -0.098 0.000 1.053 886 R CA 1.343 57.344 56.100 -0.166 0.000 0.705 886 R CB -0.981 29.297 30.300 -0.035 0.000 1.124 886 R HN 0.403 nan 8.270 nan 0.000 0.444 887 K N 1.165 121.552 120.400 -0.023 0.000 2.258 887 K HA 0.249 4.559 4.320 -0.017 0.000 0.284 887 K C 0.802 177.403 176.600 0.003 0.000 1.051 887 K CA -0.298 56.031 56.287 0.070 0.000 0.923 887 K CB 0.639 33.202 32.500 0.104 0.000 1.046 887 K HN 0.043 nan 8.250 nan 0.000 0.474 888 M N 2.912 122.547 119.600 0.058 0.000 2.200 888 M HA 0.145 4.615 4.480 -0.017 0.000 0.355 888 M C 0.161 176.547 176.300 0.142 0.000 1.283 888 M CA 0.060 55.358 55.300 -0.003 0.000 1.124 888 M CB -0.041 32.520 32.600 -0.066 0.000 1.625 888 M HN 0.082 nan 8.290 nan 0.000 0.463 889 K N 4.702 125.128 120.400 0.044 0.000 2.450 889 K HA 0.548 4.858 4.320 -0.017 0.000 0.257 889 K C -0.482 176.150 176.600 0.054 0.000 0.953 889 K CA -0.491 55.839 56.287 0.073 0.000 0.844 889 K CB 1.605 34.123 32.500 0.031 0.000 1.103 889 K HN 0.661 nan 8.250 nan 0.000 0.429 890 I N 1.397 122.020 120.570 0.087 0.000 2.588 890 I HA 0.015 4.174 4.170 -0.017 0.000 0.283 890 I C 0.918 177.115 176.117 0.133 0.000 1.119 890 I CA 0.487 61.801 61.300 0.024 0.000 1.419 890 I CB 0.822 38.801 38.000 -0.035 0.000 1.394 890 I HN 0.481 nan 8.210 nan 0.000 0.562 891 S N 3.287 118.975 115.700 -0.020 0.000 2.740 891 S HA 0.370 4.830 4.470 -0.017 0.000 0.300 891 S C -1.297 173.223 174.600 -0.133 0.000 1.147 891 S CA -0.541 57.686 58.200 0.044 0.000 0.871 891 S CB 1.030 64.248 63.200 0.029 0.000 1.173 891 S HN 0.737 nan 8.310 nan 0.000 0.510 892 D N 0.784 121.168 120.400 -0.026 0.000 3.133 892 D HA -0.147 4.482 4.640 -0.017 0.000 0.239 892 D C -0.385 175.718 176.300 -0.329 0.000 1.136 892 D CA 0.663 54.605 54.000 -0.096 0.000 0.898 892 D CB -1.286 39.461 40.800 -0.089 0.000 0.959 892 D HN 0.450 nan 8.370 nan 0.000 0.415 893 F N -0.143 119.734 119.950 -0.122 0.000 2.732 893 F HA 0.213 4.731 4.527 -0.015 0.000 0.303 893 F C 2.445 178.130 175.800 -0.191 0.000 1.110 893 F CA 0.293 58.164 58.000 -0.214 0.000 1.355 893 F CB 0.395 39.329 39.000 -0.112 0.000 1.081 893 F HN 0.345 nan 8.300 nan 0.000 0.565 894 G N 0.522 109.300 108.800 -0.037 0.000 2.469 894 G HA2 -0.227 3.722 3.960 -0.017 0.000 0.220 894 G HA3 -0.227 3.722 3.960 -0.017 0.000 0.220 894 G C 1.508 176.343 174.900 -0.107 0.000 1.136 894 G CA 0.811 45.875 45.100 -0.060 0.000 0.759 894 G HN 0.401 nan 8.290 nan 0.000 0.562 895 L N 1.054 122.170 121.223 -0.178 0.000 2.607 895 L HA 0.198 4.528 4.340 -0.017 0.000 0.228 895 L C 0.720 177.464 176.870 -0.210 0.000 1.123 895 L CA -0.378 54.344 54.840 -0.196 0.000 0.890 895 L CB 0.139 42.068 42.059 -0.217 0.000 1.103 895 L HN -0.005 nan 8.230 nan 0.000 0.468 896 S N 1.045 116.626 115.700 -0.199 0.000 2.562 896 S HA 0.310 4.769 4.470 -0.017 0.000 0.281 896 S C 0.206 174.764 174.600 -0.070 0.000 1.333 896 S CA -0.301 57.821 58.200 -0.131 0.000 1.052 896 S CB 0.678 63.862 63.200 -0.025 0.000 0.884 896 S HN 0.173 nan 8.310 nan 0.000 0.506 897 R N 1.562 122.032 120.500 -0.049 0.000 2.750 897 R HA 0.367 4.697 4.340 -0.017 0.000 0.281 897 R C -1.032 175.263 176.300 -0.008 0.000 0.972 897 R CA -0.994 55.086 56.100 -0.035 0.000 0.912 897 R CB 1.079 31.351 30.300 -0.047 0.000 1.187 897 R HN 0.572 nan 8.270 nan 0.000 0.464 898 D N 1.095 121.488 120.400 -0.010 0.000 2.383 898 D HA 0.099 4.729 4.640 -0.017 0.000 0.252 898 D C 0.640 176.945 176.300 0.008 0.000 1.166 898 D CA 0.031 54.027 54.000 -0.006 0.000 0.879 898 D CB 0.934 41.726 40.800 -0.013 0.000 1.164 898 D HN 0.316 nan 8.370 nan 0.000 0.462 899 V N 1.860 121.782 119.914 0.013 0.000 2.988 899 V HA 0.103 4.213 4.120 -0.017 0.000 0.356 899 V C 1.607 177.711 176.094 0.016 0.000 1.380 899 V CA -0.520 61.794 62.300 0.024 0.000 1.184 899 V CB -1.210 30.639 31.823 0.043 0.000 1.204 899 V HN 0.589 nan 8.190 nan 0.000 0.530 900 Y N 1.277 121.580 120.300 0.005 0.000 2.040 900 Y HA -0.254 4.285 4.550 -0.017 0.000 0.275 900 Y C 2.772 178.676 175.900 0.007 0.000 1.171 900 Y CA 3.413 61.514 58.100 0.001 0.000 1.123 900 Y CB -0.741 37.716 38.460 -0.005 0.000 0.963 900 Y HN 0.774 nan 8.280 nan 0.000 0.493 901 E N -0.513 119.692 120.200 0.009 0.000 1.997 901 E HA -0.252 4.088 4.350 -0.017 0.000 0.201 901 E C 1.831 178.440 176.600 0.015 0.000 1.011 901 E CA 2.189 58.596 56.400 0.011 0.000 0.847 901 E CB -1.371 28.336 29.700 0.011 0.000 0.787 901 E HN 0.862 nan 8.360 nan 0.000 0.472 902 E N -0.154 120.058 120.200 0.021 0.000 2.481 902 E HA 0.177 4.517 4.350 -0.017 0.000 0.198 902 E C 0.952 177.570 176.600 0.030 0.000 1.027 902 E CA 0.764 57.179 56.400 0.024 0.000 0.900 902 E CB -0.239 29.476 29.700 0.026 0.000 0.993 902 E HN 0.466 nan 8.360 nan 0.000 0.482 903 D N -0.171 120.248 120.400 0.032 0.000 3.067 903 D HA -0.185 4.445 4.640 -0.017 0.000 0.216 903 D C 0.552 176.886 176.300 0.056 0.000 1.162 903 D CA 1.616 55.641 54.000 0.041 0.000 0.960 903 D CB -1.403 39.418 40.800 0.035 0.000 1.129 903 D HN 0.720 nan 8.370 nan 0.000 0.408 907 K N 4.102 124.661 120.400 0.265 0.000 2.483 907 K HA 0.524 4.834 4.320 -0.017 0.000 0.256 907 K C 0.855 177.631 176.600 0.293 0.000 0.961 907 K CA -0.731 55.689 56.287 0.221 0.000 0.873 907 K CB 1.556 34.178 32.500 0.204 0.000 1.107 907 K HN 0.703 nan 8.250 nan 0.000 0.432 908 R N 1.777 122.387 120.500 0.184 0.000 2.073 908 R HA -0.077 4.253 4.340 -0.017 0.000 0.234 908 R C 0.954 177.389 176.300 0.226 0.000 1.134 908 R CA 1.703 57.894 56.100 0.152 0.000 0.952 908 R CB -0.065 30.275 30.300 0.066 0.000 0.850 908 R HN 0.709 nan 8.270 nan 0.000 0.433 909 S N 0.182 115.990 115.700 0.181 0.000 2.661 909 S HA 0.107 4.567 4.470 -0.017 0.000 0.265 909 S C -0.149 174.557 174.600 0.176 0.000 1.225 909 S CA -0.871 57.427 58.200 0.163 0.000 0.986 909 S CB 1.097 64.344 63.200 0.079 0.000 1.008 909 S HN 0.136 nan 8.310 nan 0.000 0.565 910 Q N 0.775 120.635 119.800 0.099 0.000 2.314 910 Q HA 0.370 4.700 4.340 -0.017 0.000 0.258 910 Q C 0.655 176.625 176.000 -0.050 0.000 0.954 910 Q CA 0.233 56.029 55.803 -0.011 0.000 0.890 910 Q CB 0.517 29.266 28.738 0.019 0.000 1.210 910 Q HN 0.873 nan 8.270 nan 0.000 0.410 911 G N 0.753 109.493 108.800 -0.101 0.000 2.594 911 G HA2 0.099 4.048 3.960 -0.017 0.000 0.243 911 G HA3 0.099 4.048 3.960 -0.017 0.000 0.243 911 G C 0.367 175.243 174.900 -0.040 0.000 1.229 911 G CA -0.515 44.555 45.100 -0.051 0.000 0.843 911 G HN 0.394 nan 8.290 nan 0.000 0.578 912 R N 0.250 120.718 120.500 -0.053 0.000 2.466 912 R HA 0.247 4.577 4.340 -0.017 0.000 0.279 912 R C 0.577 176.847 176.300 -0.049 0.000 0.976 912 R CA -0.377 55.694 56.100 -0.048 0.000 1.081 912 R CB -0.743 29.523 30.300 -0.056 0.000 1.215 912 R HN 0.570 nan 8.270 nan 0.000 0.546 913 I N 1.688 122.238 120.570 -0.033 0.000 2.396 913 I HA 0.313 4.472 4.170 -0.017 0.000 0.292 913 I C -2.104 174.027 176.117 0.023 0.000 0.999 913 I CA -2.520 58.772 61.300 -0.013 0.000 1.310 913 I CB 1.020 39.044 38.000 0.039 0.000 1.404 913 I HN -0.083 nan 8.210 nan 0.000 0.496 914 P HA -0.082 nan 4.420 nan 0.000 0.265 914 P C 0.942 178.351 177.300 0.183 0.000 1.187 914 P CA -0.123 63.044 63.100 0.110 0.000 0.766 914 P CB 0.605 32.381 31.700 0.126 0.000 0.820 915 V N 2.436 122.400 119.914 0.085 0.000 2.594 915 V HA -0.207 3.903 4.120 -0.017 0.000 0.253 915 V C 1.307 177.380 176.094 -0.034 0.000 1.069 915 V CA 1.540 63.812 62.300 -0.046 0.000 1.082 915 V CB -0.914 30.785 31.823 -0.207 0.000 0.680 915 V HN 0.425 nan 8.190 nan 0.000 0.469 916 K N -1.146 119.327 120.400 0.122 0.000 2.444 916 K HA 0.085 4.394 4.320 -0.017 0.000 0.193 916 K C 1.508 178.096 176.600 -0.020 0.000 1.024 916 K CA 0.691 56.959 56.287 -0.033 0.000 1.077 916 K CB -0.031 32.415 32.500 -0.090 0.000 0.833 916 K HN 0.653 nan 8.250 nan 0.000 0.517 917 W N 0.427 121.791 121.300 0.107 0.000 3.127 917 W HA 0.263 4.913 4.660 -0.016 0.000 0.344 917 W C 0.155 176.786 176.519 0.187 0.000 1.151 917 W CA -0.354 57.109 57.345 0.197 0.000 1.765 917 W CB 0.337 29.892 29.460 0.157 0.000 1.085 917 W HN -0.022 nan 8.180 nan 0.000 0.596 918 M N 0.645 120.345 119.600 0.166 0.000 2.216 918 M HA 0.364 4.834 4.480 -0.017 0.000 0.356 918 M C 0.665 176.599 176.300 -0.609 0.000 1.205 918 M CA -0.242 55.013 55.300 -0.075 0.000 1.122 918 M CB 1.345 33.876 32.600 -0.115 0.000 1.571 918 M HN -0.257 nan 8.290 nan 0.000 0.464 919 A N 3.005 125.360 122.820 -0.775 0.000 2.466 919 A HA 0.079 4.389 4.320 -0.017 0.000 0.238 919 A C 1.109 178.053 177.584 -1.068 0.000 1.074 919 A CA -0.162 51.010 52.037 -1.443 0.000 0.774 919 A CB 0.021 18.710 19.000 -0.518 0.000 1.015 919 A HN 1.097 nan 8.150 nan 0.000 0.498 920 I N 0.253 120.083 120.570 -1.233 0.000 2.264 920 I HA -0.209 3.950 4.170 -0.017 0.000 0.248 920 I C 2.449 178.481 176.117 -0.143 0.000 1.111 920 I CA 2.205 63.219 61.300 -0.477 0.000 1.382 920 I CB -0.094 37.743 38.000 -0.272 0.000 1.060 920 I HN 0.928 nan 8.210 nan 0.000 0.418 921 E N 0.147 120.231 120.200 -0.194 0.000 2.358 921 E HA -0.109 4.231 4.350 -0.017 0.000 0.195 921 E C 1.789 178.292 176.600 -0.162 0.000 1.010 921 E CA 1.141 57.484 56.400 -0.095 0.000 0.856 921 E CB -0.215 29.434 29.700 -0.084 0.000 0.795 921 E HN 0.446 nan 8.360 nan 0.000 0.504 922 S N 1.217 116.723 115.700 -0.323 0.000 2.388 922 S HA 0.072 4.531 4.470 -0.017 0.000 0.223 922 S C 2.047 176.467 174.600 -0.300 0.000 1.034 922 S CA 0.302 58.180 58.200 -0.537 0.000 0.963 922 S CB -0.227 62.547 63.200 -0.710 0.000 0.827 922 S HN 0.157 nan 8.310 nan 0.000 0.481 923 L N -0.045 121.038 121.223 -0.233 0.000 1.970 923 L HA -0.136 4.194 4.340 -0.017 0.000 0.212 923 L C 2.113 178.987 176.870 0.007 0.000 1.071 923 L CA 1.810 56.531 54.840 -0.197 0.000 0.751 923 L CB -0.326 41.506 42.059 -0.378 0.000 0.889 923 L HN 0.289 nan 8.230 nan 0.000 0.432 924 F N -0.589 119.396 119.950 0.058 0.000 2.270 924 F HA -0.119 4.398 4.527 -0.017 0.000 0.295 924 F C 1.726 177.588 175.800 0.104 0.000 1.087 924 F CA 0.897 58.973 58.000 0.127 0.000 1.365 924 F CB 0.077 39.112 39.000 0.058 0.000 1.056 924 F HN 0.141 nan 8.300 nan 0.000 0.506 925 D N -2.566 117.980 120.400 0.243 0.000 2.500 925 D HA 0.087 4.717 4.640 -0.017 0.000 0.217 925 D C -0.025 176.362 176.300 0.145 0.000 1.159 925 D CA 0.118 54.191 54.000 0.123 0.000 0.828 925 D CB -0.386 40.446 40.800 0.053 0.000 1.039 925 D HN 0.335 nan 8.370 nan 0.000 0.512 926 H N -0.142 118.868 119.070 -0.099 0.000 2.899 926 H HA -0.157 4.389 4.556 -0.017 0.000 0.282 926 H C -0.167 175.060 175.328 -0.169 0.000 1.198 926 H CA 0.097 56.077 56.048 -0.113 0.000 1.140 926 H CB -1.710 28.077 29.762 0.042 0.000 1.317 926 H HN 0.250 nan 8.280 nan 0.000 0.375 927 I N 1.293 121.755 120.570 -0.181 0.000 2.331 927 I HA 0.222 4.382 4.170 -0.017 0.000 0.292 927 I C -0.046 175.874 176.117 -0.329 0.000 0.998 927 I CA -0.217 61.007 61.300 -0.126 0.000 1.267 927 I CB 0.625 38.592 38.000 -0.055 0.000 1.386 927 I HN 0.027 nan 8.210 nan 0.000 0.476 928 Y N 4.088 124.416 120.300 0.048 0.000 2.376 928 Y HA 0.567 5.108 4.550 -0.016 0.000 0.340 928 Y C 0.507 176.443 175.900 0.060 0.000 0.965 928 Y CA -0.681 57.449 58.100 0.049 0.000 1.078 928 Y CB 2.159 40.644 38.460 0.043 0.000 1.193 928 Y HN 0.588 nan 8.280 nan 0.000 0.452 929 T N -3.066 111.613 114.554 0.208 0.000 2.778 929 T HA 0.246 4.586 4.350 -0.017 0.000 0.293 929 T C 0.715 175.525 174.700 0.184 0.000 1.144 929 T CA -0.643 61.553 62.100 0.160 0.000 1.010 929 T CB 1.300 70.231 68.868 0.105 0.000 1.325 929 T HN 0.412 nan 8.240 nan 0.000 0.515 930 T N 1.160 115.810 114.554 0.161 0.000 2.759 930 T HA -0.122 4.218 4.350 -0.017 0.000 0.269 930 T C 1.875 176.673 174.700 0.164 0.000 1.042 930 T CA 1.484 63.706 62.100 0.203 0.000 1.140 930 T CB -0.338 68.635 68.868 0.176 0.000 0.864 930 T HN 0.515 nan 8.240 nan 0.000 0.455 931 Q N 0.949 120.812 119.800 0.105 0.000 2.297 931 Q HA 0.002 4.332 4.340 -0.017 0.000 0.204 931 Q C 2.629 178.729 176.000 0.167 0.000 0.962 931 Q CA 1.190 57.040 55.803 0.078 0.000 0.879 931 Q CB -0.436 28.337 28.738 0.058 0.000 0.947 931 Q HN 0.728 nan 8.270 nan 0.000 0.462 932 S N 0.033 115.849 115.700 0.193 0.000 2.446 932 S HA -0.051 4.409 4.470 -0.017 0.000 0.225 932 S C 1.301 176.110 174.600 0.348 0.000 1.016 932 S CA 0.506 58.852 58.200 0.242 0.000 0.943 932 S CB 0.058 63.335 63.200 0.129 0.000 0.786 932 S HN 0.094 nan 8.310 nan 0.000 0.508 933 D N 1.960 122.568 120.400 0.347 0.000 2.144 933 D HA -0.028 4.601 4.640 -0.017 0.000 0.199 933 D C 2.053 178.657 176.300 0.508 0.000 0.984 933 D CA 0.797 55.066 54.000 0.448 0.000 0.834 933 D CB -0.450 40.646 40.800 0.493 0.000 0.955 933 D HN 0.304 nan 8.370 nan 0.000 0.465 934 V N 0.813 120.870 119.914 0.238 0.000 2.295 934 V HA -0.207 3.903 4.120 -0.017 0.000 0.246 934 V C 2.207 178.454 176.094 0.255 0.000 1.049 934 V CA 1.326 63.607 62.300 -0.031 0.000 1.024 934 V CB -0.500 31.105 31.823 -0.363 0.000 0.648 934 V HN 0.381 nan 8.190 nan 0.000 0.447 935 W N 1.192 122.597 121.300 0.176 0.000 2.302 935 W HA -0.265 4.384 4.660 -0.017 0.000 0.320 935 W C 2.592 179.355 176.519 0.407 0.000 1.241 935 W CA 2.488 60.022 57.345 0.314 0.000 1.264 935 W CB -0.740 28.876 29.460 0.259 0.000 1.154 935 W HN 0.324 nan 8.180 nan 0.000 0.483 936 S N 0.486 116.637 115.700 0.752 0.000 2.359 936 S HA -0.251 4.209 4.470 -0.017 0.000 0.224 936 S C 1.612 176.543 174.600 0.551 0.000 1.035 936 S CA 1.688 60.285 58.200 0.662 0.000 1.018 936 S CB -1.168 62.372 63.200 0.566 0.000 0.876 936 S HN 0.327 nan 8.310 nan 0.000 0.448 937 F N 2.500 122.675 119.950 0.374 0.000 2.126 937 F HA -0.110 4.407 4.527 -0.018 0.000 0.299 937 F C 2.288 178.206 175.800 0.197 0.000 1.096 937 F CA 1.301 59.478 58.000 0.294 0.000 1.255 937 F CB -0.927 38.290 39.000 0.361 0.000 0.997 937 F HN 0.240 nan 8.300 nan 0.000 0.479 938 G N -0.014 108.951 108.800 0.276 0.000 2.476 938 G HA2 -0.286 3.664 3.960 -0.017 0.000 0.218 938 G HA3 -0.286 3.664 3.960 -0.017 0.000 0.218 938 G C 1.682 176.718 174.900 0.226 0.000 1.164 938 G CA 1.556 46.620 45.100 -0.060 0.000 0.768 938 G HN 0.353 nan 8.290 nan 0.000 0.560 939 V N 0.884 121.083 119.914 0.474 0.000 2.358 939 V HA -0.108 4.001 4.120 -0.017 0.000 0.246 939 V C 2.655 178.894 176.094 0.241 0.000 1.047 939 V CA 1.521 63.996 62.300 0.291 0.000 1.035 939 V CB -0.632 31.154 31.823 -0.062 0.000 0.658 939 V HN 0.356 nan 8.190 nan 0.000 0.452 940 L N -0.156 121.204 121.223 0.228 0.000 2.043 940 L HA -0.195 4.135 4.340 -0.017 0.000 0.212 940 L C 2.226 179.089 176.870 -0.013 0.000 1.075 940 L CA 1.879 56.802 54.840 0.139 0.000 0.752 940 L CB -0.619 41.447 42.059 0.012 0.000 0.891 940 L HN 0.199 nan 8.230 nan 0.000 0.432 941 L N -1.886 119.231 121.223 -0.176 0.000 2.012 941 L HA -0.280 4.050 4.340 -0.017 0.000 0.210 941 L C 2.440 179.344 176.870 0.057 0.000 1.073 941 L CA 2.089 56.840 54.840 -0.148 0.000 0.748 941 L CB -0.601 41.352 42.059 -0.177 0.000 0.891 941 L HN 0.569 nan 8.230 nan 0.000 0.431 942 W N 1.209 122.502 121.300 -0.011 0.000 2.335 942 W HA -0.252 4.397 4.660 -0.018 0.000 0.311 942 W C 2.447 178.978 176.519 0.020 0.000 1.213 942 W CA 1.943 59.311 57.345 0.039 0.000 1.274 942 W CB -0.033 29.493 29.460 0.110 0.000 1.148 942 W HN 0.125 nan 8.180 nan 0.000 0.498 943 E N -0.029 120.411 120.200 0.401 0.000 2.118 943 E HA -0.267 4.073 4.350 -0.017 0.000 0.195 943 E C 2.067 178.703 176.600 0.059 0.000 0.992 943 E CA 1.817 58.374 56.400 0.262 0.000 0.804 943 E CB -0.473 29.438 29.700 0.351 0.000 0.741 943 E HN 0.404 nan 8.360 nan 0.000 0.458 944 I N 0.440 121.041 120.570 0.051 0.000 2.133 944 I HA -0.255 3.905 4.170 -0.017 0.000 0.238 944 I C 2.402 178.500 176.117 -0.032 0.000 1.074 944 I CA 0.807 62.134 61.300 0.045 0.000 1.342 944 I CB -0.284 37.750 38.000 0.057 0.000 1.053 944 I HN -0.020 nan 8.210 nan 0.000 0.404 945 V N 1.051 120.906 119.914 -0.098 0.000 2.380 945 V HA -0.297 3.813 4.120 -0.017 0.000 0.251 945 V C 2.391 178.328 176.094 -0.262 0.000 1.063 945 V CA 2.575 64.776 62.300 -0.165 0.000 1.055 945 V CB -1.121 30.600 31.823 -0.171 0.000 0.657 945 V HN 0.661 nan 8.190 nan 0.000 0.455 946 T N -2.841 111.460 114.554 -0.421 0.000 3.129 946 T HA 0.220 4.560 4.350 -0.017 0.000 0.251 946 T C 0.758 175.310 174.700 -0.245 0.000 1.117 946 T CA -0.120 61.697 62.100 -0.472 0.000 1.034 946 T CB -0.350 67.969 68.868 -0.917 0.000 0.968 946 T HN 0.301 nan 8.240 nan 0.000 0.526 947 L N 0.661 121.799 121.223 -0.141 0.000 3.533 947 L HA -0.144 4.186 4.340 -0.017 0.000 0.477 947 L C 1.054 177.912 176.870 -0.020 0.000 1.306 947 L CA 0.347 55.157 54.840 -0.050 0.000 0.850 947 L CB -2.212 39.811 42.059 -0.060 0.000 1.654 947 L HN 0.691 nan 8.230 nan 0.000 0.863 948 G N -0.773 108.036 108.800 0.015 0.000 2.212 948 G HA2 -0.070 3.879 3.960 -0.017 0.000 0.255 948 G HA3 -0.070 3.879 3.960 -0.017 0.000 0.255 948 G C 0.598 175.557 174.900 0.098 0.000 1.062 948 G CA 0.197 45.348 45.100 0.085 0.000 0.815 948 G HN 1.102 nan 8.290 nan 0.000 0.497 949 G N -0.541 108.284 108.800 0.041 0.000 2.651 949 G HA2 0.459 4.409 3.960 -0.017 0.000 0.260 949 G HA3 0.459 4.409 3.960 -0.017 0.000 0.260 949 G C 0.059 175.224 174.900 0.441 0.000 1.216 949 G CA -0.536 44.639 45.100 0.125 0.000 0.913 949 G HN 0.348 nan 8.290 nan 0.000 0.535 950 N N 1.266 120.228 118.700 0.436 0.000 2.426 950 N HA 0.285 5.015 4.740 -0.017 0.000 0.257 950 N C -2.611 172.984 175.510 0.141 0.000 1.002 950 N CA -0.989 52.254 53.050 0.320 0.000 0.942 950 N CB 1.675 40.286 38.487 0.206 0.000 1.112 950 N HN 0.149 nan 8.380 nan 0.000 0.499 951 P HA -0.007 nan 4.420 nan 0.000 0.267 951 P C -0.530 176.464 177.300 -0.511 0.000 1.200 951 P CA 0.153 62.705 63.100 -0.914 0.000 0.772 951 P CB 0.049 31.148 31.700 -1.001 0.000 0.855 952 Y N -0.197 119.689 120.300 -0.690 0.000 2.980 952 Y HA -0.188 4.351 4.550 -0.017 0.000 0.199 952 Y C -1.540 174.231 175.900 -0.215 0.000 1.319 952 Y CA -0.489 57.370 58.100 -0.401 0.000 0.877 952 Y CB -2.200 36.046 38.460 -0.357 0.000 1.259 952 Y HN 0.371 nan 8.280 nan 0.000 0.437 953 P HA 0.204 nan 4.420 nan 0.000 0.271 953 P C 1.226 178.546 177.300 0.034 0.000 1.216 953 P CA 1.381 64.503 63.100 0.036 0.000 0.771 953 P CB 1.542 33.300 31.700 0.098 0.000 0.864 954 G N 2.877 111.697 108.800 0.035 0.000 2.267 954 G HA2 -0.261 3.689 3.960 -0.017 0.000 0.257 954 G HA3 -0.261 3.689 3.960 -0.017 0.000 0.257 954 G C 0.147 175.053 174.900 0.009 0.000 0.998 954 G CA -0.067 45.047 45.100 0.023 0.000 0.620 954 G HN 0.532 nan 8.290 nan 0.000 0.529 955 I N 3.036 123.609 120.570 0.004 0.000 2.325 955 I HA 0.322 4.482 4.170 -0.017 0.000 0.291 955 I C -2.013 174.083 176.117 -0.036 0.000 1.019 955 I CA -2.172 59.115 61.300 -0.023 0.000 1.302 955 I CB 1.415 39.394 38.000 -0.034 0.000 1.401 955 I HN -0.102 nan 8.210 nan 0.000 0.485 956 P HA 0.122 nan 4.420 nan 0.000 0.271 956 P C -1.941 175.319 177.300 -0.067 0.000 1.216 956 P CA -1.293 61.788 63.100 -0.032 0.000 0.776 956 P CB 0.126 31.816 31.700 -0.017 0.000 0.881 957 P HA -0.234 nan 4.420 nan 0.000 0.216 957 P C 1.251 178.479 177.300 -0.120 0.000 1.150 957 P CA 1.621 64.650 63.100 -0.118 0.000 0.843 957 P CB -0.126 31.536 31.700 -0.062 0.000 0.787 958 E N 0.209 120.400 120.200 -0.014 0.000 2.204 958 E HA -0.167 4.173 4.350 -0.017 0.000 0.195 958 E C 1.771 178.434 176.600 0.103 0.000 0.990 958 E CA 0.944 57.403 56.400 0.099 0.000 0.821 958 E CB -1.051 28.696 29.700 0.078 0.000 0.750 958 E HN 0.101 nan 8.360 nan 0.000 0.477 959 R N 0.010 120.504 120.500 -0.009 0.000 2.280 959 R HA 0.120 4.450 4.340 -0.017 0.000 0.207 959 R C 2.405 178.655 176.300 -0.084 0.000 1.043 959 R CA 0.612 56.699 56.100 -0.022 0.000 1.006 959 R CB -1.088 29.181 30.300 -0.051 0.000 0.885 959 R HN 0.250 nan 8.270 nan 0.000 0.467 960 L N -0.626 120.459 121.223 -0.230 0.000 2.201 960 L HA 0.040 4.369 4.340 -0.017 0.000 0.212 960 L C 1.781 178.447 176.870 -0.339 0.000 1.105 960 L CA 1.441 56.040 54.840 -0.401 0.000 0.775 960 L CB -0.449 41.245 42.059 -0.608 0.000 0.913 960 L HN 0.180 nan 8.230 nan 0.000 0.440 961 F N -0.317 119.544 119.950 -0.148 0.000 2.046 961 F HA -0.277 4.240 4.527 -0.017 0.000 0.297 961 F C 2.493 178.406 175.800 0.189 0.000 1.123 961 F CA 2.035 59.978 58.000 -0.096 0.000 1.199 961 F CB -0.860 37.991 39.000 -0.249 0.000 0.972 961 F HN 0.191 nan 8.300 nan 0.000 0.474 962 N N 0.276 119.148 118.700 0.287 0.000 2.270 962 N HA -0.129 4.601 4.740 -0.017 0.000 0.181 962 N C 1.775 177.392 175.510 0.179 0.000 1.016 962 N CA 0.539 53.725 53.050 0.227 0.000 0.870 962 N CB -0.181 38.395 38.487 0.149 0.000 0.979 962 N HN 0.312 nan 8.380 nan 0.000 0.431 963 L N 0.018 121.305 121.223 0.106 0.000 2.056 963 L HA -0.023 4.307 4.340 -0.017 0.000 0.207 963 L C 1.859 178.841 176.870 0.186 0.000 1.078 963 L CA 1.080 55.987 54.840 0.111 0.000 0.749 963 L CB -0.154 41.876 42.059 -0.049 0.000 0.901 963 L HN 0.254 nan 8.230 nan 0.000 0.433 964 L N -0.127 121.165 121.223 0.115 0.000 2.044 964 L HA -0.186 4.143 4.340 -0.017 0.000 0.205 964 L C 2.698 179.656 176.870 0.147 0.000 1.075 964 L CA 1.624 56.554 54.840 0.150 0.000 0.747 964 L CB -0.691 41.438 42.059 0.117 0.000 0.903 964 L HN 0.340 nan 8.230 nan 0.000 0.435 965 K N 0.506 120.998 120.400 0.153 0.000 2.147 965 K HA -0.158 4.152 4.320 -0.017 0.000 0.205 965 K C 1.614 178.225 176.600 0.019 0.000 1.049 965 K CA 1.853 58.147 56.287 0.012 0.000 0.936 965 K CB -0.541 31.914 32.500 -0.074 0.000 0.722 965 K HN 0.327 nan 8.250 nan 0.000 0.446 966 T N -2.912 111.690 114.554 0.080 0.000 3.252 966 T HA 0.267 4.606 4.350 -0.017 0.000 0.250 966 T C 1.205 175.842 174.700 -0.104 0.000 1.123 966 T CA 0.112 62.232 62.100 0.033 0.000 1.006 966 T CB -0.002 68.947 68.868 0.135 0.000 0.992 966 T HN 0.532 nan 8.240 nan 0.000 0.547 967 G N 0.981 109.753 108.800 -0.047 0.000 2.143 967 G HA2 -0.234 3.716 3.960 -0.017 0.000 0.249 967 G HA3 -0.234 3.716 3.960 -0.017 0.000 0.249 967 G C -0.183 174.641 174.900 -0.128 0.000 0.981 967 G CA 0.043 45.094 45.100 -0.082 0.000 0.665 967 G HN 0.765 nan 8.290 nan 0.000 0.528 968 H N 0.252 119.363 119.070 0.067 0.000 2.562 968 H HA 0.774 5.320 4.556 -0.017 0.000 0.352 968 H C 0.941 176.314 175.328 0.074 0.000 1.125 968 H CA 0.071 56.160 56.048 0.067 0.000 1.379 968 H CB 0.686 30.480 29.762 0.054 0.000 1.464 968 H HN 0.227 nan 8.280 nan 0.000 0.563 969 R N 1.176 121.790 120.500 0.190 0.000 2.831 969 R HA 0.348 4.678 4.340 -0.017 0.000 0.266 969 R C -0.535 175.775 176.300 0.016 0.000 1.051 969 R CA -1.104 55.027 56.100 0.052 0.000 0.943 969 R CB 1.234 31.593 30.300 0.098 0.000 1.228 969 R HN 0.592 nan 8.270 nan 0.000 0.467 970 M N 1.619 121.058 119.600 -0.268 0.000 2.245 970 M HA 0.120 4.590 4.480 -0.017 0.000 0.344 970 M C 0.514 176.929 176.300 0.192 0.000 1.170 970 M CA 0.566 55.732 55.300 -0.224 0.000 1.135 970 M CB 0.247 32.417 32.600 -0.716 0.000 1.574 970 M HN 0.249 nan 8.290 nan 0.000 0.452 971 E N 1.489 121.776 120.200 0.144 0.000 2.438 971 E HA 0.009 4.349 4.350 -0.017 0.000 0.261 971 E C -0.016 176.585 176.600 0.001 0.000 1.103 971 E CA -0.057 56.410 56.400 0.112 0.000 0.959 971 E CB 0.483 30.210 29.700 0.044 0.000 0.958 971 E HN 0.428 nan 8.360 nan 0.000 0.447 972 R N 2.729 122.867 120.500 -0.604 0.000 2.484 972 R HA 0.055 4.385 4.340 -0.017 0.000 0.293 972 R C -2.068 174.063 176.300 -0.281 0.000 1.023 972 R CA -1.077 54.466 56.100 -0.928 0.000 1.037 972 R CB 0.238 29.815 30.300 -1.204 0.000 0.951 972 R HN 0.268 nan 8.270 nan 0.000 0.418 973 P HA 0.157 nan 4.420 nan 0.000 0.279 973 P C -1.087 176.119 177.300 -0.157 0.000 1.276 973 P CA -0.499 62.523 63.100 -0.130 0.000 0.801 973 P CB 0.583 32.106 31.700 -0.295 0.000 1.127 974 D N -1.089 119.229 120.400 -0.136 0.000 2.400 974 D HA 0.161 4.791 4.640 -0.017 0.000 0.238 974 D C 1.044 177.268 176.300 -0.126 0.000 1.157 974 D CA 1.248 55.178 54.000 -0.115 0.000 0.889 974 D CB -0.765 39.979 40.800 -0.093 0.000 1.199 974 D HN 0.680 nan 8.370 nan 0.000 0.436 975 N N -0.267 118.373 118.700 -0.099 0.000 2.756 975 N HA -0.163 4.567 4.740 -0.017 0.000 0.248 975 N C -0.306 175.145 175.510 -0.097 0.000 1.062 975 N CA 0.765 53.760 53.050 -0.092 0.000 0.696 975 N CB -1.984 36.446 38.487 -0.095 0.000 0.946 975 N HN 0.637 nan 8.380 nan 0.000 0.548 976 C N 1.410 120.657 119.300 -0.089 0.000 2.516 976 C HA 0.768 5.218 4.460 -0.017 0.000 0.338 976 C C 0.817 175.782 174.990 -0.042 0.000 1.132 976 C CA 0.093 59.070 59.018 -0.069 0.000 1.310 976 C CB 0.453 28.142 27.740 -0.084 0.000 1.898 976 C HN 1.429 nan 8.230 nan 0.000 0.452 977 S N 3.618 119.306 115.700 -0.020 0.000 2.587 977 S HA 0.383 4.843 4.470 -0.017 0.000 0.260 977 S C 1.162 175.780 174.600 0.031 0.000 1.353 977 S CA 0.686 58.883 58.200 -0.004 0.000 0.995 977 S CB 0.780 63.976 63.200 -0.005 0.000 0.912 977 S HN 1.219 nan 8.310 nan 0.000 0.568 978 E N 0.335 120.556 120.200 0.034 0.000 2.204 978 E HA 0.009 4.349 4.350 -0.017 0.000 0.194 978 E C 2.163 178.807 176.600 0.073 0.000 0.989 978 E CA 1.656 58.102 56.400 0.077 0.000 0.824 978 E CB -1.780 27.952 29.700 0.053 0.000 0.756 978 E HN 0.967 nan 8.360 nan 0.000 0.477 979 E N -0.243 119.977 120.200 0.034 0.000 2.076 979 E HA 0.085 4.425 4.350 -0.017 0.000 0.190 979 E C 2.021 178.625 176.600 0.006 0.000 0.979 979 E CA 1.548 57.955 56.400 0.011 0.000 0.807 979 E CB -0.529 29.172 29.700 0.001 0.000 0.761 979 E HN 0.508 nan 8.360 nan 0.000 0.454 980 M N -0.347 119.267 119.600 0.023 0.000 2.086 980 M HA -0.046 4.424 4.480 -0.017 0.000 0.261 980 M C 2.174 178.491 176.300 0.027 0.000 1.067 980 M CA 1.783 57.095 55.300 0.019 0.000 1.116 980 M CB -0.625 31.987 32.600 0.021 0.000 1.348 980 M HN 0.464 nan 8.290 nan 0.000 0.407 981 Y N 0.703 120.960 120.300 -0.071 0.000 2.224 981 Y HA -0.164 4.376 4.550 -0.017 0.000 0.289 981 Y C 2.504 178.327 175.900 -0.127 0.000 1.146 981 Y CA 2.994 61.045 58.100 -0.082 0.000 1.182 981 Y CB -0.896 37.548 38.460 -0.027 0.000 0.983 981 Y HN 0.320 nan 8.280 nan 0.000 0.524 982 R N 0.362 120.764 120.500 -0.164 0.000 2.096 982 R HA -0.110 4.220 4.340 -0.017 0.000 0.235 982 R C 2.108 178.239 176.300 -0.282 0.000 1.127 982 R CA 1.538 57.490 56.100 -0.246 0.000 0.968 982 R CB -1.676 28.557 30.300 -0.112 0.000 0.861 982 R HN 0.502 nan 8.270 nan 0.000 0.440 983 L N 0.258 121.350 121.223 -0.219 0.000 2.046 983 L HA -0.044 4.286 4.340 -0.017 0.000 0.208 983 L C 2.552 179.174 176.870 -0.413 0.000 1.077 983 L CA 2.180 56.885 54.840 -0.226 0.000 0.747 983 L CB -0.381 41.613 42.059 -0.109 0.000 0.896 983 L HN 0.491 nan 8.230 nan 0.000 0.432 984 M N -1.275 117.990 119.600 -0.558 0.000 2.065 984 M HA -0.274 4.196 4.480 -0.017 0.000 0.259 984 M C 2.196 177.647 176.300 -1.414 0.000 1.069 984 M CA 2.001 56.636 55.300 -1.108 0.000 1.110 984 M CB -0.541 31.400 32.600 -1.097 0.000 1.328 984 M HN 0.268 nan 8.290 nan 0.000 0.405 985 L N -0.269 120.393 121.223 -0.935 0.000 2.083 985 L HA -0.253 4.077 4.340 -0.017 0.000 0.209 985 L C 3.199 179.826 176.870 -0.405 0.000 1.083 985 L CA 1.800 56.296 54.840 -0.574 0.000 0.752 985 L CB -1.395 40.387 42.059 -0.461 0.000 0.899 985 L HN 0.477 nan 8.230 nan 0.000 0.433 986 Q N -0.735 118.840 119.800 -0.375 0.000 2.167 986 Q HA -0.213 4.116 4.340 -0.017 0.000 0.202 986 Q C 2.209 178.052 176.000 -0.261 0.000 0.970 986 Q CA 2.009 57.663 55.803 -0.249 0.000 0.855 986 Q CB -1.586 27.040 28.738 -0.186 0.000 0.911 986 Q HN 0.667 nan 8.270 nan 0.000 0.438 987 C N -1.417 117.633 119.300 -0.416 0.000 2.432 987 C HA -0.032 4.417 4.460 -0.017 0.000 0.280 987 C C 1.566 176.365 174.990 -0.318 0.000 1.353 987 C CA -0.303 58.498 59.018 -0.362 0.000 1.766 987 C CB -1.138 26.347 27.740 -0.424 0.000 1.924 987 C HN 0.888 nan 8.230 nan 0.000 0.509 988 W N 0.923 121.902 121.300 -0.534 0.000 3.325 988 W HA 0.349 4.999 4.660 -0.018 0.000 0.370 988 W C 0.645 176.912 176.519 -0.420 0.000 1.169 988 W CA -1.047 55.688 57.345 -1.018 0.000 1.874 988 W CB -0.954 27.855 29.460 -1.085 0.000 1.076 988 W HN 0.139 nan 8.180 nan 0.000 0.684 989 K N 1.204 121.618 120.400 0.025 0.000 2.489 989 K HA -0.114 4.196 4.320 -0.017 0.000 0.278 989 K C 1.433 178.188 176.600 0.258 0.000 1.000 989 K CA 0.386 56.734 56.287 0.102 0.000 1.012 989 K CB 0.639 33.166 32.500 0.045 0.000 0.903 989 K HN 0.097 nan 8.250 nan 0.000 0.485 990 Q N 2.108 122.034 119.800 0.210 0.000 2.061 990 Q HA -0.184 4.145 4.340 -0.017 0.000 0.204 990 Q C -0.118 175.967 176.000 0.141 0.000 0.984 990 Q CA 1.927 57.850 55.803 0.201 0.000 0.846 990 Q CB 0.053 28.851 28.738 0.099 0.000 0.902 990 Q HN 0.654 nan 8.270 nan 0.000 0.421 991 E N 0.879 121.135 120.200 0.093 0.000 2.152 991 E HA 0.137 4.476 4.350 -0.017 0.000 0.285 991 E C -2.291 174.353 176.600 0.074 0.000 1.043 991 E CA -1.656 54.780 56.400 0.060 0.000 0.839 991 E CB 0.438 30.156 29.700 0.030 0.000 1.069 991 E HN 0.281 nan 8.360 nan 0.000 0.399 992 P HA -0.207 nan 4.420 nan 0.000 0.217 992 P C 0.600 177.925 177.300 0.042 0.000 1.151 992 P CA 1.208 64.354 63.100 0.078 0.000 0.849 992 P CB 0.422 32.157 31.700 0.059 0.000 0.787 993 D N -1.316 119.100 120.400 0.026 0.000 2.219 993 D HA -0.091 4.538 4.640 -0.017 0.000 0.205 993 D C 1.660 177.959 176.300 -0.001 0.000 0.970 993 D CA 0.835 54.840 54.000 0.009 0.000 0.851 993 D CB -0.326 40.478 40.800 0.007 0.000 0.943 993 D HN 0.110 nan 8.370 nan 0.000 0.488 994 K N 0.220 120.622 120.400 0.004 0.000 2.432 994 K HA 0.085 4.395 4.320 -0.017 0.000 0.196 994 K C 1.080 177.663 176.600 -0.028 0.000 1.038 994 K CA 0.054 56.335 56.287 -0.010 0.000 0.986 994 K CB -0.000 32.498 32.500 -0.003 0.000 0.782 994 K HN 0.283 nan 8.250 nan 0.000 0.485 995 R N 1.306 121.791 120.500 -0.025 0.000 2.531 995 R HA 0.220 4.549 4.340 -0.017 0.000 0.273 995 R C -2.393 173.848 176.300 -0.097 0.000 1.070 995 R CA -1.837 54.227 56.100 -0.061 0.000 1.112 995 R CB 0.051 30.332 30.300 -0.032 0.000 1.049 995 R HN 0.127 nan 8.270 nan 0.000 0.508 996 P HA 0.053 nan 4.420 nan 0.000 0.276 996 P C -0.416 176.749 177.300 -0.226 0.000 1.244 996 P CA -0.468 62.541 63.100 -0.153 0.000 0.801 996 P CB 0.720 32.328 31.700 -0.153 0.000 1.006 997 V N -1.544 118.262 119.914 -0.181 0.000 3.083 997 V HA 0.211 4.321 4.120 -0.017 0.000 0.306 997 V C 1.320 177.267 176.094 -0.244 0.000 1.077 997 V CA -0.188 61.990 62.300 -0.202 0.000 1.073 997 V CB -0.489 31.293 31.823 -0.068 0.000 1.081 997 V HN 0.307 nan 8.190 nan 0.000 0.474 998 F N 1.696 121.572 119.950 -0.124 0.000 2.202 998 F HA -0.051 4.467 4.527 -0.016 0.000 0.301 998 F C 2.614 178.313 175.800 -0.167 0.000 1.082 998 F CA 2.271 60.148 58.000 -0.205 0.000 1.313 998 F CB -0.924 37.943 39.000 -0.223 0.000 1.024 998 F HN 0.689 nan 8.300 nan 0.000 0.495 999 A N -0.027 122.831 122.820 0.062 0.000 1.902 999 A HA -0.191 4.119 4.320 -0.017 0.000 0.217 999 A C 2.024 179.622 177.584 0.023 0.000 1.181 999 A CA 2.040 54.100 52.037 0.038 0.000 0.623 999 A CB -0.740 18.284 19.000 0.039 0.000 0.818 999 A HN 0.303 nan 8.150 nan 0.000 0.443 1000 D N 0.010 120.403 120.400 -0.012 0.000 2.178 1000 D HA -0.077 4.553 4.640 -0.017 0.000 0.202 1000 D C 1.908 178.196 176.300 -0.020 0.000 0.974 1000 D CA 0.974 54.964 54.000 -0.017 0.000 0.841 1000 D CB -0.333 40.441 40.800 -0.043 0.000 0.953 1000 D HN 0.537 nan 8.370 nan 0.000 0.478 1001 I N 1.154 121.685 120.570 -0.066 0.000 2.163 1001 I HA -0.266 3.894 4.170 -0.017 0.000 0.243 1001 I C 2.389 178.528 176.117 0.038 0.000 1.085 1001 I CA 0.888 62.148 61.300 -0.066 0.000 1.347 1001 I CB -0.244 37.621 38.000 -0.224 0.000 1.044 1001 I HN -0.096 nan 8.210 nan 0.000 0.408 1002 S N 0.720 116.446 115.700 0.044 0.000 2.359 1002 S HA -0.219 4.241 4.470 -0.017 0.000 0.224 1002 S C 1.939 176.720 174.600 0.300 0.000 1.035 1002 S CA 1.449 59.756 58.200 0.178 0.000 1.018 1002 S CB -0.268 62.960 63.200 0.048 0.000 0.876 1002 S HN 0.368 nan 8.310 nan 0.000 0.448 1003 K N 1.000 121.502 120.400 0.170 0.000 2.032 1003 K HA -0.131 4.179 4.320 -0.017 0.000 0.209 1003 K C 1.765 178.421 176.600 0.093 0.000 1.048 1003 K CA 1.571 57.933 56.287 0.124 0.000 0.927 1003 K CB -0.276 32.268 32.500 0.074 0.000 0.712 1003 K HN 0.211 nan 8.250 nan 0.000 0.441 1004 D N 0.790 121.234 120.400 0.074 0.000 2.149 1004 D HA -0.158 4.471 4.640 -0.017 0.000 0.198 1004 D C 1.852 178.199 176.300 0.079 0.000 0.990 1004 D CA 1.148 55.180 54.000 0.054 0.000 0.839 1004 D CB -0.098 40.721 40.800 0.032 0.000 0.948 1004 D HN 0.153 nan 8.370 nan 0.000 0.460 1005 L N 0.354 121.666 121.223 0.148 0.000 2.127 1005 L HA -0.033 4.297 4.340 -0.017 0.000 0.203 1005 L C 2.293 179.212 176.870 0.081 0.000 1.080 1005 L CA 0.709 55.650 54.840 0.168 0.000 0.768 1005 L CB -0.252 41.998 42.059 0.319 0.000 0.924 1005 L HN -0.082 nan 8.230 nan 0.000 0.444 1006 E N -0.039 120.200 120.200 0.065 0.000 2.070 1006 E HA -0.272 4.068 4.350 -0.017 0.000 0.197 1006 E C 2.346 178.914 176.600 -0.054 0.000 1.004 1006 E CA 1.651 57.998 56.400 -0.088 0.000 0.805 1006 E CB -0.082 29.591 29.700 -0.045 0.000 0.744 1006 E HN 0.103 nan 8.360 nan 0.000 0.451 1007 K N 0.199 120.596 120.400 -0.006 0.000 2.147 1007 K HA -0.090 4.219 4.320 -0.017 0.000 0.205 1007 K C 1.957 178.546 176.600 -0.017 0.000 1.049 1007 K CA 1.258 57.538 56.287 -0.010 0.000 0.936 1007 K CB -0.220 32.282 32.500 0.004 0.000 0.722 1007 K HN 0.217 nan 8.250 nan 0.000 0.446 1008 M N -1.124 118.470 119.600 -0.010 0.000 2.236 1008 M HA 0.043 4.513 4.480 -0.017 0.000 0.266 1008 M C 2.358 178.637 176.300 -0.035 0.000 1.070 1008 M CA 1.599 56.890 55.300 -0.015 0.000 1.137 1008 M CB -0.280 32.319 32.600 -0.001 0.000 1.378 1008 M HN 0.255 nan 8.290 nan 0.000 0.426 1009 M N 0.327 119.896 119.600 -0.052 0.000 2.065 1009 M HA -0.151 4.319 4.480 -0.017 0.000 0.259 1009 M C 1.995 178.249 176.300 -0.076 0.000 1.069 1009 M CA 1.694 56.946 55.300 -0.081 0.000 1.110 1009 M CB -0.474 32.047 32.600 -0.131 0.000 1.328 1009 M HN 0.079 nan 8.290 nan 0.000 0.405 1010 V N 0.248 120.117 119.914 -0.075 0.000 2.407 1010 V HA -0.278 3.832 4.120 -0.017 0.000 0.248 1010 V C 2.072 178.138 176.094 -0.046 0.000 1.055 1010 V CA 2.017 64.279 62.300 -0.063 0.000 1.049 1010 V CB -0.531 31.255 31.823 -0.061 0.000 0.662 1010 V HN 0.562 nan 8.190 nan 0.000 0.455 1011 K N 0.105 120.482 120.400 -0.038 0.000 2.283 1011 K HA -0.062 4.248 4.320 -0.017 0.000 0.202 1011 K C 1.387 177.968 176.600 -0.032 0.000 1.048 1011 K CA 0.830 57.099 56.287 -0.030 0.000 0.948 1011 K CB -0.375 32.110 32.500 -0.024 0.000 0.742 1011 K HN 0.607 nan 8.250 nan 0.000 0.458 1012 R N 0.000 120.477 120.500 -0.038 0.000 2.786 1012 R HA 0.000 4.330 4.340 -0.017 0.000 0.208 1012 R CA 0.000 56.077 56.100 -0.039 0.000 0.921 1012 R CB 0.000 30.272 30.300 -0.047 0.000 0.687 1012 R HN 0.000 nan 8.270 nan 0.000 0.535