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 2qoc_1_A DATA FIRST_RESID 613 DATA SEQUENCE AKELDATNIS IDKVVGAGEF GEVCSGRLKL PSKKEISVAI KTLKVGYTEK DATA SEQUENCE QRRDFLGEAS IMGQFDHPNI IRLEGVVTKS KPVMIVTEYM ENGSLDSFLR DATA SEQUENCE KHDAQFTVIQ LVGMLRGIAS GMKYLSDMGY VHRDLAARNI LINSNLVCKV DATA SEQUENCE SDFGLSRVLE DXXXXXXXXX XXKIPIRWTS PEAIAYRKFT SASDVWSYGI DATA SEQUENCE VLWEVMSYGE RPYWEMSNQD VIKAVDEGYR LPPPMDCPAA LYQLMLDCWQ DATA SEQUENCE KDRNNRPKFE QIVSILDKLI RNPGSLKIIT SAAARPSNLL LDQS 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 613 A HA 0.000 nan 4.320 nan 0.000 0.244 613 A C 0.000 177.543 177.584 -0.069 0.000 1.274 613 A CA 0.000 51.981 52.037 -0.094 0.000 0.836 613 A CB 0.000 18.937 19.000 -0.104 0.000 0.831 614 K N 1.310 121.675 120.400 -0.059 0.000 2.416 614 K HA 0.282 4.601 4.320 -0.001 0.000 0.283 614 K C -0.055 176.521 176.600 -0.039 0.000 1.037 614 K CA 0.031 56.292 56.287 -0.044 0.000 0.995 614 K CB 0.746 33.224 32.500 -0.037 0.000 0.938 614 K HN 0.651 nan 8.250 nan 0.000 0.475 615 E N 4.068 124.249 120.200 -0.032 0.000 2.180 615 E HA 0.082 4.431 4.350 -0.001 0.000 0.283 615 E C -0.951 175.638 176.600 -0.019 0.000 1.061 615 E CA -0.111 56.274 56.400 -0.026 0.000 0.861 615 E CB 0.293 29.980 29.700 -0.021 0.000 1.056 615 E HN 0.349 nan 8.360 nan 0.000 0.407 616 L N 3.275 124.488 121.223 -0.016 0.000 2.379 616 L HA 0.324 4.664 4.340 -0.001 0.000 0.269 616 L C 0.371 177.237 176.870 -0.007 0.000 1.084 616 L CA -0.815 54.019 54.840 -0.012 0.000 0.802 616 L CB 0.958 43.011 42.059 -0.010 0.000 1.175 616 L HN 0.543 nan 8.230 nan 0.000 0.448 617 D N 1.172 121.569 120.400 -0.006 0.000 2.295 617 D HA 0.219 4.859 4.640 -0.001 0.000 0.248 617 D C 0.647 176.946 176.300 -0.001 0.000 1.154 617 D CA -0.175 53.823 54.000 -0.003 0.000 0.857 617 D CB 2.049 42.846 40.800 -0.004 0.000 1.117 617 D HN 0.597 nan 8.370 nan 0.000 0.468 618 A N 3.044 125.865 122.820 0.001 0.000 2.070 618 A HA -0.161 4.158 4.320 -0.001 0.000 0.220 618 A C 1.994 179.578 177.584 0.002 0.000 1.159 618 A CA 1.937 53.976 52.037 0.003 0.000 0.656 618 A CB -0.745 18.259 19.000 0.006 0.000 0.800 618 A HN 0.710 nan 8.150 nan 0.000 0.453 619 T N -2.172 112.382 114.554 0.000 0.000 2.929 619 T HA -0.101 4.249 4.350 -0.001 0.000 0.271 619 T C 1.243 175.941 174.700 -0.003 0.000 1.085 619 T CA 1.437 63.536 62.100 -0.001 0.000 1.125 619 T CB -0.447 68.421 68.868 -0.001 0.000 0.874 619 T HN 0.402 nan 8.240 nan 0.000 0.494 620 N N 0.676 119.374 118.700 -0.003 0.000 2.336 620 N HA 0.292 5.031 4.740 -0.001 0.000 0.189 620 N C -0.084 175.423 175.510 -0.006 0.000 1.113 620 N CA 0.128 53.175 53.050 -0.005 0.000 0.858 620 N CB 0.228 38.712 38.487 -0.006 0.000 0.970 620 N HN 0.528 nan 8.380 nan 0.000 0.471 621 I N 0.623 121.191 120.570 -0.004 0.000 2.354 621 I HA 0.188 4.357 4.170 -0.001 0.000 0.292 621 I C -0.261 175.852 176.117 -0.005 0.000 0.989 621 I CA -0.307 60.991 61.300 -0.004 0.000 1.188 621 I CB 1.529 39.530 38.000 0.002 0.000 1.342 621 I HN -0.256 nan 8.210 nan 0.000 0.457 622 S N 6.821 122.514 115.700 -0.012 0.000 2.473 622 S HA 0.611 5.081 4.470 -0.001 0.000 0.307 622 S C -0.293 174.296 174.600 -0.019 0.000 1.094 622 S CA -0.561 57.630 58.200 -0.014 0.000 1.070 622 S CB 1.453 64.641 63.200 -0.020 0.000 1.019 622 S HN 0.344 nan 8.310 nan 0.000 0.480 623 I N 2.521 123.084 120.570 -0.012 0.000 2.359 623 I HA 0.261 4.431 4.170 -0.001 0.000 0.294 623 I C 0.788 176.894 176.117 -0.019 0.000 0.987 623 I CA -0.352 60.940 61.300 -0.013 0.000 1.225 623 I CB 1.597 39.598 38.000 0.002 0.000 1.366 623 I HN 0.633 nan 8.210 nan 0.000 0.466 624 D N 5.515 125.897 120.400 -0.031 0.000 2.634 624 D HA 0.119 4.759 4.640 -0.001 0.000 0.262 624 D C 0.049 176.341 176.300 -0.013 0.000 1.354 624 D CA 0.969 54.950 54.000 -0.031 0.000 1.028 624 D CB 0.550 41.314 40.800 -0.060 0.000 1.061 624 D HN 0.548 nan 8.370 nan 0.000 0.387 625 K N -0.330 120.064 120.400 -0.010 0.000 2.477 625 K HA 0.561 4.880 4.320 -0.001 0.000 0.255 625 K C -1.081 175.536 176.600 0.028 0.000 0.952 625 K CA -0.989 55.304 56.287 0.011 0.000 0.826 625 K CB 2.375 34.884 32.500 0.016 0.000 1.331 625 K HN -0.098 nan 8.250 nan 0.000 0.437 626 V N 2.612 122.548 119.914 0.036 0.000 2.521 626 V HA -0.009 4.111 4.120 -0.001 0.000 0.286 626 V C 1.082 177.214 176.094 0.063 0.000 1.034 626 V CA -0.067 62.263 62.300 0.050 0.000 1.045 626 V CB 0.911 32.760 31.823 0.044 0.000 0.974 626 V HN 0.760 nan 8.190 nan 0.000 0.480 627 V N 1.884 121.848 119.914 0.083 0.000 3.645 627 V HA 0.765 4.885 4.120 -0.001 0.000 0.275 627 V C 0.676 176.823 176.094 0.088 0.000 1.356 627 V CA 0.879 63.239 62.300 0.100 0.000 1.051 627 V CB 0.082 31.997 31.823 0.154 0.000 0.828 627 V HN 0.981 nan 8.190 nan 0.000 0.441 628 G N -0.776 108.072 108.800 0.080 0.000 2.489 628 G HA2 0.773 4.732 3.960 -0.001 0.000 0.305 628 G HA3 0.773 4.732 3.960 -0.001 0.000 0.305 628 G C -1.642 173.298 174.900 0.068 0.000 1.311 628 G CA -0.127 45.016 45.100 0.070 0.000 0.813 628 G HN 1.125 nan 8.290 nan 0.000 0.480 629 A N -1.401 121.456 122.820 0.062 0.000 2.520 629 A HA 0.973 5.292 4.320 -0.001 0.000 0.298 629 A C 0.083 177.702 177.584 0.059 0.000 1.051 629 A CA 0.321 52.393 52.037 0.060 0.000 0.690 629 A CB 1.646 20.672 19.000 0.043 0.000 1.281 629 A HN 2.123 nan 8.150 nan 0.000 0.402 630 G N -0.828 108.016 108.800 0.073 0.000 3.211 630 G HA2 0.506 4.466 3.960 -0.001 0.000 0.262 630 G HA3 0.506 4.466 3.960 -0.001 0.000 0.262 630 G C 0.427 175.332 174.900 0.009 0.000 1.352 630 G CA 0.296 45.438 45.100 0.070 0.000 1.004 630 G HN 0.786 nan 8.290 nan 0.000 0.559 631 E N -1.148 119.007 120.200 -0.074 0.000 2.153 631 E HA -0.068 4.282 4.350 -0.001 0.000 0.194 631 E C 1.314 177.681 176.600 -0.387 0.000 0.988 631 E CA 1.121 57.333 56.400 -0.313 0.000 0.811 631 E CB -0.088 29.261 29.700 -0.585 0.000 0.746 631 E HN 0.391 nan 8.360 nan 0.000 0.466 632 F N -0.751 119.220 119.950 0.035 0.000 2.721 632 F HA 0.349 4.876 4.527 -0.001 0.000 0.301 632 F C 1.092 176.817 175.800 -0.125 0.000 1.096 632 F CA 0.484 58.449 58.000 -0.060 0.000 1.308 632 F CB 1.388 40.336 39.000 -0.087 0.000 1.086 632 F HN 0.134 nan 8.300 nan 0.000 0.587 633 G N -0.326 108.526 108.800 0.087 0.000 2.373 633 G HA2 0.073 4.033 3.960 -0.001 0.000 0.250 633 G HA3 0.073 4.033 3.960 -0.001 0.000 0.250 633 G C -1.308 173.636 174.900 0.073 0.000 1.304 633 G CA -1.039 44.088 45.100 0.044 0.000 0.948 633 G HN -0.017 nan 8.290 nan 0.000 0.474 634 E N -1.043 119.196 120.200 0.065 0.000 2.283 634 E HA 0.569 4.918 4.350 -0.001 0.000 0.267 634 E C -0.708 175.952 176.600 0.101 0.000 1.045 634 E CA -0.683 55.761 56.400 0.073 0.000 0.884 634 E CB 2.366 32.099 29.700 0.054 0.000 1.106 634 E HN 0.325 nan 8.360 nan 0.000 0.408 635 V N 1.820 121.793 119.914 0.098 0.000 2.448 635 V HA 0.287 4.406 4.120 -0.001 0.000 0.295 635 V C -0.384 175.769 176.094 0.098 0.000 1.025 635 V CA -0.738 61.628 62.300 0.110 0.000 0.859 635 V CB 1.276 33.168 31.823 0.115 0.000 0.988 635 V HN 0.813 nan 8.190 nan 0.000 0.431 636 C N 2.880 122.237 119.300 0.094 0.000 2.667 636 C HA 0.782 5.242 4.460 -0.001 0.000 0.323 636 C C 0.734 175.769 174.990 0.075 0.000 1.214 636 C CA -0.694 58.368 59.018 0.073 0.000 1.721 636 C CB 2.073 29.839 27.740 0.045 0.000 2.275 636 C HN 0.975 nan 8.230 nan 0.000 0.491 637 S N 0.885 116.600 115.700 0.025 0.000 2.632 637 S HA 0.912 5.382 4.470 -0.001 0.000 0.271 637 S C -0.047 174.473 174.600 -0.134 0.000 1.260 637 S CA 0.169 58.291 58.200 -0.129 0.000 1.010 637 S CB 1.499 64.514 63.200 -0.309 0.000 0.965 637 S HN 1.535 nan 8.310 nan 0.000 0.534 638 G N 0.708 109.390 108.800 -0.196 0.000 2.428 638 G HA2 0.540 4.499 3.960 -0.001 0.000 0.305 638 G HA3 0.540 4.499 3.960 -0.001 0.000 0.305 638 G C -1.893 172.935 174.900 -0.121 0.000 1.260 638 G CA -0.990 44.037 45.100 -0.121 0.000 0.853 638 G HN 0.662 nan 8.290 nan 0.000 0.480 639 R N -0.858 119.601 120.500 -0.068 0.000 2.744 639 R HA 0.725 5.065 4.340 -0.001 0.000 0.279 639 R C -1.717 174.567 176.300 -0.027 0.000 0.977 639 R CA -0.806 55.263 56.100 -0.051 0.000 0.906 639 R CB 1.954 32.227 30.300 -0.045 0.000 1.197 639 R HN 0.596 nan 8.270 nan 0.000 0.463 640 L N 1.074 122.286 121.223 -0.018 0.000 2.381 640 L HA 0.463 4.803 4.340 -0.001 0.000 0.274 640 L C -0.614 176.250 176.870 -0.010 0.000 0.988 640 L CA -0.359 54.475 54.840 -0.010 0.000 0.824 640 L CB 1.618 43.675 42.059 -0.004 0.000 1.263 640 L HN 0.488 nan 8.230 nan 0.000 0.410 641 K N 5.198 125.593 120.400 -0.009 0.000 2.262 641 K HA 0.496 4.816 4.320 -0.001 0.000 0.282 641 K C -0.790 175.805 176.600 -0.008 0.000 1.066 641 K CA -0.464 55.818 56.287 -0.008 0.000 0.901 641 K CB 0.507 33.002 32.500 -0.008 0.000 1.089 641 K HN 0.702 nan 8.250 nan 0.000 0.476 642 L N 5.767 126.985 121.223 -0.008 0.000 2.475 642 L HA 0.205 4.545 4.340 -0.001 0.000 0.253 642 L C -1.436 175.429 176.870 -0.009 0.000 1.198 642 L CA -1.953 52.882 54.840 -0.008 0.000 0.814 642 L CB 0.436 42.490 42.059 -0.008 0.000 1.134 642 L HN 0.570 nan 8.230 nan 0.000 0.478 643 P HA -0.147 nan 4.420 nan 0.000 0.218 643 P C 1.376 178.671 177.300 -0.008 0.000 1.148 643 P CA 1.098 64.192 63.100 -0.009 0.000 0.822 643 P CB 0.113 31.807 31.700 -0.010 0.000 0.784 644 S N -1.458 114.237 115.700 -0.009 0.000 2.555 644 S HA -0.033 4.437 4.470 -0.001 0.000 0.230 644 S C 0.944 175.540 174.600 -0.007 0.000 0.978 644 S CA 0.555 58.750 58.200 -0.008 0.000 0.934 644 S CB -0.745 62.450 63.200 -0.009 0.000 0.766 644 S HN -0.012 nan 8.310 nan 0.000 0.533 645 K N -0.733 119.663 120.400 -0.007 0.000 3.583 645 K HA -0.167 4.152 4.320 -0.001 0.000 0.287 645 K C 0.124 176.720 176.600 -0.007 0.000 1.269 645 K CA 1.451 57.734 56.287 -0.007 0.000 0.998 645 K CB -2.016 30.480 32.500 -0.006 0.000 1.284 645 K HN 0.695 nan 8.250 nan 0.000 0.472 646 K N 2.326 122.722 120.400 -0.007 0.000 2.448 646 K HA 0.052 4.372 4.320 -0.001 0.000 0.278 646 K C -0.469 176.127 176.600 -0.007 0.000 1.009 646 K CA 0.600 56.883 56.287 -0.006 0.000 0.995 646 K CB 0.379 32.875 32.500 -0.006 0.000 0.917 646 K HN 0.092 nan 8.250 nan 0.000 0.481 647 E N 4.427 124.623 120.200 -0.007 0.000 2.166 647 E HA 0.316 4.666 4.350 -0.001 0.000 0.275 647 E C -0.534 176.062 176.600 -0.007 0.000 0.941 647 E CA -0.666 55.729 56.400 -0.009 0.000 0.784 647 E CB 1.255 30.949 29.700 -0.011 0.000 1.115 647 E HN 0.517 nan 8.360 nan 0.000 0.399 648 I N -1.573 118.993 120.570 -0.007 0.000 2.785 648 I HA 0.549 4.719 4.170 -0.001 0.000 0.302 648 I C -0.244 175.868 176.117 -0.008 0.000 1.069 648 I CA -0.992 60.308 61.300 0.000 0.000 1.045 648 I CB 2.200 40.205 38.000 0.009 0.000 1.236 648 I HN 0.164 nan 8.210 nan 0.000 0.429 649 S N 3.000 118.700 115.700 0.001 0.000 2.548 649 S HA 0.585 5.054 4.470 -0.001 0.000 0.277 649 S C -0.115 174.506 174.600 0.035 0.000 1.315 649 S CA -0.553 57.627 58.200 -0.034 0.000 1.050 649 S CB 1.135 64.314 63.200 -0.035 0.000 0.918 649 S HN 0.614 nan 8.310 nan 0.000 0.497 650 V N -0.013 119.894 119.914 -0.012 0.000 3.078 650 V HA 0.993 5.112 4.120 -0.001 0.000 0.311 650 V C -0.365 175.795 176.094 0.111 0.000 1.138 650 V CA -1.414 60.933 62.300 0.077 0.000 1.007 650 V CB 1.452 33.297 31.823 0.037 0.000 1.045 650 V HN 0.873 nan 8.190 nan 0.000 0.432 651 A N 2.685 125.625 122.820 0.200 0.000 2.306 651 A HA 0.918 5.237 4.320 -0.001 0.000 0.314 651 A C -0.602 177.046 177.584 0.106 0.000 1.164 651 A CA -0.592 51.561 52.037 0.194 0.000 0.822 651 A CB 0.461 19.589 19.000 0.213 0.000 1.130 651 A HN 0.928 nan 8.150 nan 0.000 0.496 652 I N 2.076 122.703 120.570 0.094 0.000 2.439 652 I HA 0.296 4.465 4.170 -0.001 0.000 0.285 652 I C -0.137 176.047 176.117 0.111 0.000 1.021 652 I CA -0.127 61.222 61.300 0.082 0.000 1.091 652 I CB 1.970 40.004 38.000 0.056 0.000 1.242 652 I HN 0.553 nan 8.210 nan 0.000 0.439 653 K N 4.504 124.992 120.400 0.146 0.000 2.206 653 K HA 0.636 4.956 4.320 -0.001 0.000 0.264 653 K C -0.715 176.067 176.600 0.303 0.000 0.967 653 K CA -0.638 55.789 56.287 0.234 0.000 0.844 653 K CB 2.039 34.716 32.500 0.295 0.000 1.099 653 K HN 0.469 nan 8.250 nan 0.000 0.441 654 T N 2.476 117.142 114.554 0.187 0.000 2.859 654 T HA 0.263 4.612 4.350 -0.001 0.000 0.281 654 T C -0.744 173.830 174.700 -0.211 0.000 1.005 654 T CA -0.729 61.401 62.100 0.049 0.000 1.025 654 T CB 1.070 69.953 68.868 0.025 0.000 0.977 654 T HN 0.248 nan 8.240 nan 0.000 0.458 655 L N 4.285 125.217 121.223 -0.485 0.000 2.290 655 L HA 0.378 4.718 4.340 -0.001 0.000 0.284 655 L C 0.554 177.278 176.870 -0.243 0.000 1.078 655 L CA -0.560 53.852 54.840 -0.713 0.000 0.815 655 L CB 0.252 41.729 42.059 -0.970 0.000 1.162 655 L HN 0.625 nan 8.230 nan 0.000 0.435 656 K N 3.846 124.179 120.400 -0.112 0.000 2.518 656 K HA 0.150 4.470 4.320 -0.001 0.000 0.276 656 K C -0.532 176.137 176.600 0.114 0.000 0.974 656 K CA -0.638 55.657 56.287 0.014 0.000 0.986 656 K CB 0.080 32.600 32.500 0.033 0.000 0.901 656 K HN 0.388 nan 8.250 nan 0.000 0.497 657 V N 2.306 122.273 119.914 0.088 0.000 2.740 657 V HA 0.181 4.300 4.120 -0.001 0.000 0.303 657 V C 1.462 177.588 176.094 0.055 0.000 1.054 657 V CA 1.160 63.519 62.300 0.098 0.000 1.106 657 V CB 0.399 32.249 31.823 0.045 0.000 0.957 657 V HN 1.104 nan 8.190 nan 0.000 0.486 658 G N 3.445 112.223 108.800 -0.037 0.000 2.160 658 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.251 658 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.251 658 G C -0.074 174.744 174.900 -0.137 0.000 1.008 658 G CA 0.322 45.340 45.100 -0.137 0.000 0.724 658 G HN 1.311 nan 8.290 nan 0.000 0.514 659 Y N 0.726 121.018 120.300 -0.013 0.000 2.652 659 Y HA 0.493 5.043 4.550 -0.000 0.000 0.344 659 Y C 1.061 176.968 175.900 0.011 0.000 1.254 659 Y CA -0.458 57.641 58.100 -0.002 0.000 1.480 659 Y CB -0.025 38.422 38.460 -0.022 0.000 1.345 659 Y HN 0.513 nan 8.280 nan 0.000 0.617 660 T N -1.036 113.623 114.554 0.174 0.000 2.849 660 T HA 0.154 4.503 4.350 -0.001 0.000 0.284 660 T C 0.821 175.662 174.700 0.234 0.000 1.004 660 T CA -0.156 62.016 62.100 0.119 0.000 1.021 660 T CB 1.504 70.430 68.868 0.096 0.000 1.013 660 T HN 0.865 nan 8.240 nan 0.000 0.527 661 E N 0.861 121.151 120.200 0.150 0.000 2.118 661 E HA -0.177 4.173 4.350 -0.001 0.000 0.195 661 E C 2.043 178.727 176.600 0.140 0.000 0.992 661 E CA 1.750 58.245 56.400 0.157 0.000 0.804 661 E CB -0.325 29.431 29.700 0.093 0.000 0.741 661 E HN 0.812 nan 8.360 nan 0.000 0.458 662 K N -0.109 120.366 120.400 0.125 0.000 2.057 662 K HA -0.220 4.100 4.320 -0.001 0.000 0.207 662 K C 2.279 178.986 176.600 0.178 0.000 1.049 662 K CA 1.725 58.088 56.287 0.126 0.000 0.931 662 K CB -0.109 32.457 32.500 0.110 0.000 0.714 662 K HN 0.193 nan 8.250 nan 0.000 0.440 663 Q N -0.018 119.920 119.800 0.229 0.000 2.084 663 Q HA -0.181 4.159 4.340 -0.001 0.000 0.202 663 Q C 2.291 178.371 176.000 0.133 0.000 0.978 663 Q CA 1.667 57.673 55.803 0.338 0.000 0.844 663 Q CB -0.122 28.829 28.738 0.356 0.000 0.898 663 Q HN 0.298 nan 8.270 nan 0.000 0.426 664 R N 0.768 121.316 120.500 0.080 0.000 2.073 664 R HA -0.123 4.217 4.340 -0.001 0.000 0.234 664 R C 2.195 178.483 176.300 -0.020 0.000 1.134 664 R CA 1.286 57.345 56.100 -0.069 0.000 0.952 664 R CB 0.047 30.308 30.300 -0.064 0.000 0.850 664 R HN 0.127 nan 8.270 nan 0.000 0.433 665 R N 0.148 120.664 120.500 0.027 0.000 2.073 665 R HA -0.126 4.214 4.340 -0.001 0.000 0.234 665 R C 1.811 178.103 176.300 -0.013 0.000 1.134 665 R CA 1.801 57.909 56.100 0.013 0.000 0.952 665 R CB -0.262 30.061 30.300 0.039 0.000 0.850 665 R HN 0.325 nan 8.270 nan 0.000 0.433 666 D N -0.064 120.344 120.400 0.014 0.000 2.117 666 D HA -0.148 4.492 4.640 -0.001 0.000 0.198 666 D C 1.541 177.709 176.300 -0.219 0.000 0.982 666 D CA 0.879 54.886 54.000 0.011 0.000 0.828 666 D CB -0.261 40.692 40.800 0.256 0.000 0.967 666 D HN 0.061 nan 8.370 nan 0.000 0.464 667 F N 1.252 120.764 119.950 -0.729 0.000 2.075 667 F HA -0.095 4.431 4.527 -0.000 0.000 0.297 667 F C 2.095 177.646 175.800 -0.414 0.000 1.113 667 F CA 1.258 58.705 58.000 -0.922 0.000 1.218 667 F CB -0.329 38.096 39.000 -0.959 0.000 0.984 667 F HN -0.125 nan 8.300 nan 0.000 0.472 668 L N -0.451 120.630 121.223 -0.236 0.000 2.217 668 L HA -0.034 4.306 4.340 -0.001 0.000 0.211 668 L C 2.729 179.477 176.870 -0.203 0.000 1.107 668 L CA 0.959 55.652 54.840 -0.244 0.000 0.783 668 L CB -1.447 40.544 42.059 -0.114 0.000 0.919 668 L HN 0.335 nan 8.230 nan 0.000 0.442 669 G N -0.486 108.227 108.800 -0.146 0.000 2.422 669 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.218 669 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.218 669 G C 1.524 176.360 174.900 -0.107 0.000 1.146 669 G CA 0.445 45.485 45.100 -0.101 0.000 0.769 669 G HN 0.283 nan 8.290 nan 0.000 0.547 670 E N 1.019 121.146 120.200 -0.122 0.000 2.106 670 E HA -0.055 4.295 4.350 -0.001 0.000 0.192 670 E C 2.814 179.346 176.600 -0.113 0.000 0.984 670 E CA 1.060 57.424 56.400 -0.061 0.000 0.806 670 E CB -0.282 29.396 29.700 -0.038 0.000 0.750 670 E HN 0.294 nan 8.360 nan 0.000 0.458 671 A N 0.601 123.287 122.820 -0.223 0.000 1.902 671 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 671 A C 2.485 179.936 177.584 -0.222 0.000 1.181 671 A CA 1.802 53.703 52.037 -0.228 0.000 0.623 671 A CB -0.565 18.257 19.000 -0.296 0.000 0.818 671 A HN 0.282 nan 8.150 nan 0.000 0.443 672 S N -0.045 115.529 115.700 -0.210 0.000 2.359 672 S HA -0.152 4.318 4.470 -0.001 0.000 0.224 672 S C 1.817 176.230 174.600 -0.312 0.000 1.035 672 S CA 1.593 59.662 58.200 -0.218 0.000 1.018 672 S CB -0.508 62.593 63.200 -0.165 0.000 0.876 672 S HN 0.552 nan 8.310 nan 0.000 0.448 673 I N 1.300 121.681 120.570 -0.315 0.000 2.142 673 I HA -0.227 3.942 4.170 -0.001 0.000 0.240 673 I C 2.581 178.201 176.117 -0.829 0.000 1.078 673 I CA 1.334 62.334 61.300 -0.499 0.000 1.343 673 I CB -0.352 37.459 38.000 -0.315 0.000 1.046 673 I HN 0.324 nan 8.210 nan 0.000 0.405 674 M N 0.911 120.141 119.600 -0.616 0.000 2.106 674 M HA -0.194 4.286 4.480 -0.001 0.000 0.259 674 M C 2.065 178.081 176.300 -0.474 0.000 1.068 674 M CA 2.360 57.328 55.300 -0.553 0.000 1.100 674 M CB -0.545 31.974 32.600 -0.134 0.000 1.351 674 M HN 0.284 nan 8.290 nan 0.000 0.404 675 G N -0.320 108.239 108.800 -0.402 0.000 2.535 675 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.218 675 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.218 675 G C 1.216 175.872 174.900 -0.408 0.000 1.122 675 G CA 0.247 45.156 45.100 -0.318 0.000 0.769 675 G HN 0.519 nan 8.290 nan 0.000 0.549 676 Q N -0.363 118.988 119.800 -0.749 0.000 2.297 676 Q HA 0.056 4.395 4.340 -0.001 0.000 0.204 676 Q C -0.232 175.371 176.000 -0.661 0.000 0.962 676 Q CA 0.493 55.784 55.803 -0.854 0.000 0.879 676 Q CB 0.081 28.027 28.738 -1.320 0.000 0.947 676 Q HN 0.520 nan 8.270 nan 0.000 0.462 677 F N 0.813 120.686 119.950 -0.129 0.000 2.403 677 F HA 0.265 4.792 4.527 -0.001 0.000 0.355 677 F C -0.154 175.702 175.800 0.092 0.000 1.119 677 F CA -2.271 55.758 58.000 0.048 0.000 1.007 677 F CB 1.011 39.975 39.000 -0.060 0.000 1.194 677 F HN -0.257 nan 8.300 nan 0.000 0.443 678 D N 3.078 123.654 120.400 0.294 0.000 2.485 678 D HA 0.183 4.823 4.640 -0.001 0.000 0.229 678 D C -0.990 175.339 176.300 0.048 0.000 1.101 678 D CA 0.114 54.183 54.000 0.115 0.000 0.906 678 D CB 0.153 40.977 40.800 0.040 0.000 1.019 678 D HN 0.558 nan 8.370 nan 0.000 0.516 679 H N 3.050 122.092 119.070 -0.047 0.000 3.038 679 H HA 0.248 4.804 4.556 -0.000 0.000 0.362 679 H C -2.278 173.013 175.328 -0.062 0.000 1.167 679 H CA -1.526 54.435 56.048 -0.145 0.000 1.197 679 H CB 2.431 32.096 29.762 -0.162 0.000 1.840 679 H HN 0.095 nan 8.280 nan 0.000 0.540 680 P HA -0.017 nan 4.420 nan 0.000 0.222 680 P C -0.028 177.291 177.300 0.031 0.000 1.147 680 P CA 1.170 64.177 63.100 -0.155 0.000 0.790 680 P CB 0.304 31.854 31.700 -0.249 0.000 0.780 681 N N -1.144 117.728 118.700 0.286 0.000 2.275 681 N HA 0.238 4.978 4.740 -0.001 0.000 0.236 681 N C -0.239 175.383 175.510 0.187 0.000 1.154 681 N CA -0.090 53.092 53.050 0.220 0.000 0.866 681 N CB 0.333 38.942 38.487 0.203 0.000 1.093 681 N HN 0.108 nan 8.380 nan 0.000 0.515 682 I N 0.703 121.409 120.570 0.227 0.000 2.465 682 I HA 0.302 4.472 4.170 -0.001 0.000 0.291 682 I C -0.369 175.866 176.117 0.197 0.000 1.014 682 I CA -1.270 60.161 61.300 0.217 0.000 1.093 682 I CB 1.992 40.145 38.000 0.255 0.000 1.267 682 I HN -0.055 nan 8.210 nan 0.000 0.431 683 I N 6.116 126.807 120.570 0.202 0.000 2.821 683 I HA -0.073 4.097 4.170 -0.001 0.000 0.294 683 I C 0.763 176.963 176.117 0.138 0.000 1.210 683 I CA 0.653 62.040 61.300 0.146 0.000 1.430 683 I CB 0.076 38.159 38.000 0.138 0.000 1.356 683 I HN 0.560 nan 8.210 nan 0.000 0.563 684 R N 6.831 127.379 120.500 0.081 0.000 2.298 684 R HA 0.325 4.665 4.340 -0.001 0.000 0.310 684 R C -1.032 175.287 176.300 0.031 0.000 1.068 684 R CA -0.808 55.323 56.100 0.052 0.000 0.957 684 R CB 0.601 30.920 30.300 0.032 0.000 1.003 684 R HN 0.651 nan 8.270 nan 0.000 0.454 685 L N 4.947 126.172 121.223 0.004 0.000 2.283 685 L HA 0.150 4.489 4.340 -0.001 0.000 0.287 685 L C 0.687 177.541 176.870 -0.026 0.000 1.073 685 L CA 0.445 55.270 54.840 -0.024 0.000 0.822 685 L CB 1.175 43.194 42.059 -0.067 0.000 1.186 685 L HN 0.745 nan 8.230 nan 0.000 0.436 686 E N 3.706 123.896 120.200 -0.016 0.000 2.158 686 E HA 0.257 4.607 4.350 -0.001 0.000 0.191 686 E C 0.758 177.342 176.600 -0.027 0.000 0.982 686 E CA 0.798 57.189 56.400 -0.015 0.000 0.823 686 E CB 0.294 29.992 29.700 -0.002 0.000 0.766 686 E HN 0.860 nan 8.360 nan 0.000 0.468 687 G N -0.349 108.429 108.800 -0.036 0.000 2.343 687 G HA2 0.277 4.236 3.960 -0.001 0.000 0.289 687 G HA3 0.277 4.236 3.960 -0.001 0.000 0.289 687 G C -1.278 173.593 174.900 -0.048 0.000 1.295 687 G CA -0.343 44.730 45.100 -0.044 0.000 0.869 687 G HN 0.185 nan 8.290 nan 0.000 0.522 688 V N -2.939 116.947 119.914 -0.046 0.000 3.040 688 V HA 0.918 5.038 4.120 -0.001 0.000 0.312 688 V C -0.584 175.498 176.094 -0.019 0.000 1.115 688 V CA -1.139 61.136 62.300 -0.042 0.000 0.998 688 V CB 1.751 33.533 31.823 -0.067 0.000 1.042 688 V HN 1.186 nan 8.190 nan 0.000 0.433 689 V N 2.651 122.564 119.914 -0.001 0.000 2.350 689 V HA 0.540 4.659 4.120 -0.001 0.000 0.285 689 V C 0.986 177.084 176.094 0.007 0.000 1.014 689 V CA 0.585 62.888 62.300 0.005 0.000 0.831 689 V CB 0.996 32.827 31.823 0.014 0.000 1.000 689 V HN 1.220 nan 8.190 nan 0.000 0.433 690 T N 0.267 114.820 114.554 -0.001 0.000 2.954 690 T HA 0.156 4.506 4.350 -0.001 0.000 0.252 690 T C 1.097 175.800 174.700 0.006 0.000 0.983 690 T CA -0.184 61.914 62.100 -0.003 0.000 0.941 690 T CB 0.095 68.956 68.868 -0.013 0.000 1.141 690 T HN 0.444 nan 8.240 nan 0.000 0.500 691 K N 2.159 122.563 120.400 0.006 0.000 2.444 691 K HA 0.245 4.565 4.320 -0.001 0.000 0.193 691 K C 0.424 177.034 176.600 0.016 0.000 1.024 691 K CA 0.188 56.481 56.287 0.010 0.000 1.077 691 K CB 0.232 32.734 32.500 0.005 0.000 0.833 691 K HN 0.568 nan 8.250 nan 0.000 0.517 692 S N -0.126 115.585 115.700 0.018 0.000 2.638 692 S HA 0.502 4.971 4.470 -0.001 0.000 0.274 692 S C -1.227 173.391 174.600 0.030 0.000 1.157 692 S CA -1.172 57.043 58.200 0.025 0.000 0.826 692 S CB 2.099 65.310 63.200 0.019 0.000 1.139 692 S HN -0.050 nan 8.310 nan 0.000 0.474 693 K N 0.970 121.394 120.400 0.041 0.000 2.318 693 K HA 0.658 4.978 4.320 -0.001 0.000 0.249 693 K C -2.705 173.920 176.600 0.042 0.000 0.942 693 K CA -1.929 54.390 56.287 0.053 0.000 0.808 693 K CB 1.111 33.672 32.500 0.101 0.000 1.189 693 K HN 0.568 nan 8.250 nan 0.000 0.428 694 P HA 0.080 nan 4.420 nan 0.000 0.271 694 P C -0.345 176.953 177.300 -0.003 0.000 1.218 694 P CA -0.496 62.617 63.100 0.022 0.000 0.780 694 P CB 0.541 32.247 31.700 0.009 0.000 0.901 695 V N 3.413 123.292 119.914 -0.057 0.000 2.673 695 V HA 0.055 4.175 4.120 -0.001 0.000 0.303 695 V C 0.830 176.968 176.094 0.074 0.000 1.046 695 V CA 0.635 62.918 62.300 -0.028 0.000 1.126 695 V CB -0.205 31.543 31.823 -0.125 0.000 0.934 695 V HN 0.543 nan 8.190 nan 0.000 0.487 696 M N 5.342 125.019 119.600 0.129 0.000 2.518 696 M HA 0.604 5.084 4.480 -0.001 0.000 0.300 696 M C -1.132 175.239 176.300 0.118 0.000 1.175 696 M CA -0.412 54.986 55.300 0.162 0.000 0.890 696 M CB 2.590 35.238 32.600 0.079 0.000 1.710 696 M HN 0.383 nan 8.290 nan 0.000 0.453 697 I N 2.217 122.841 120.570 0.090 0.000 2.436 697 I HA 0.483 4.652 4.170 -0.001 0.000 0.289 697 I C -1.009 175.103 176.117 -0.009 0.000 1.010 697 I CA -0.947 60.312 61.300 -0.070 0.000 1.098 697 I CB 2.015 39.835 38.000 -0.300 0.000 1.266 697 I HN 0.297 nan 8.210 nan 0.000 0.434 698 V N 4.924 124.828 119.914 -0.016 0.000 2.409 698 V HA 0.542 4.662 4.120 -0.001 0.000 0.291 698 V C 0.178 176.276 176.094 0.007 0.000 1.020 698 V CA -0.417 61.888 62.300 0.009 0.000 0.848 698 V CB 1.604 33.432 31.823 0.008 0.000 0.990 698 V HN 0.877 nan 8.190 nan 0.000 0.430 699 T N 0.637 115.210 114.554 0.032 0.000 2.926 699 T HA 0.631 4.980 4.350 -0.001 0.000 0.289 699 T C -0.300 174.439 174.700 0.065 0.000 1.054 699 T CA -0.915 61.209 62.100 0.039 0.000 1.015 699 T CB 1.809 70.703 68.868 0.043 0.000 1.167 699 T HN 0.816 nan 8.240 nan 0.000 0.526 700 E N 0.566 120.802 120.200 0.059 0.000 2.442 700 E HA 0.048 4.398 4.350 -0.001 0.000 0.262 700 E C -1.123 175.545 176.600 0.113 0.000 1.004 700 E CA -0.713 55.732 56.400 0.075 0.000 0.928 700 E CB 0.217 29.944 29.700 0.045 0.000 0.937 700 E HN 0.612 nan 8.360 nan 0.000 0.446 701 Y N 3.528 123.828 120.300 0.000 0.000 2.377 701 Y HA 0.150 4.700 4.550 -0.001 0.000 0.330 701 Y C -0.380 175.514 175.900 -0.011 0.000 1.108 701 Y CA -0.637 57.463 58.100 -0.000 0.000 1.308 701 Y CB 0.877 39.337 38.460 0.001 0.000 1.216 701 Y HN 0.491 nan 8.280 nan 0.000 0.518 702 M N 6.485 125.728 119.600 -0.595 0.000 2.016 702 M HA 0.143 4.623 4.480 -0.001 0.000 0.315 702 M C 0.903 176.783 176.300 -0.699 0.000 0.930 702 M CA -0.223 54.795 55.300 -0.470 0.000 0.899 702 M CB 0.984 33.423 32.600 -0.268 0.000 1.401 702 M HN 0.851 nan 8.290 nan 0.000 0.386 703 E N 2.636 122.467 120.200 -0.614 0.000 2.110 703 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 703 E C 0.624 177.071 176.600 -0.255 0.000 0.988 703 E CA 1.574 57.696 56.400 -0.463 0.000 0.804 703 E CB 0.325 29.970 29.700 -0.092 0.000 0.745 703 E HN 0.708 nan 8.360 nan 0.000 0.458 704 N N -0.220 118.311 118.700 -0.282 0.000 2.383 704 N HA 0.112 4.852 4.740 -0.001 0.000 0.192 704 N C 0.444 175.837 175.510 -0.194 0.000 1.141 704 N CA 0.058 52.939 53.050 -0.281 0.000 0.851 704 N CB 0.786 38.829 38.487 -0.740 0.000 0.976 704 N HN 0.299 nan 8.380 nan 0.000 0.465 705 G N 0.277 108.969 108.800 -0.179 0.000 2.539 705 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.256 705 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.256 705 G C -0.423 174.440 174.900 -0.061 0.000 1.233 705 G CA -0.489 44.560 45.100 -0.085 0.000 0.936 705 G HN 0.225 nan 8.290 nan 0.000 0.571 706 S N 0.102 115.807 115.700 0.009 0.000 2.565 706 S HA 0.375 4.845 4.470 -0.001 0.000 0.274 706 S C 1.439 176.085 174.600 0.077 0.000 1.309 706 S CA 0.111 58.323 58.200 0.020 0.000 1.043 706 S CB 1.552 64.770 63.200 0.029 0.000 0.939 706 S HN 1.119 nan 8.310 nan 0.000 0.504 707 L N 3.347 124.604 121.223 0.056 0.000 2.046 707 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 707 L C 2.150 179.129 176.870 0.181 0.000 1.077 707 L CA 1.998 56.907 54.840 0.116 0.000 0.747 707 L CB -0.768 41.319 42.059 0.047 0.000 0.896 707 L HN 0.851 nan 8.230 nan 0.000 0.432 708 D N -1.650 118.828 120.400 0.131 0.000 2.097 708 D HA -0.178 4.462 4.640 -0.001 0.000 0.195 708 D C 1.830 178.225 176.300 0.159 0.000 0.989 708 D CA 1.669 55.755 54.000 0.144 0.000 0.827 708 D CB -0.627 40.256 40.800 0.139 0.000 0.966 708 D HN 0.363 nan 8.370 nan 0.000 0.456 709 S N -0.077 115.715 115.700 0.153 0.000 2.368 709 S HA -0.099 4.371 4.470 -0.001 0.000 0.225 709 S C 1.579 176.295 174.600 0.193 0.000 1.030 709 S CA 0.902 59.189 58.200 0.146 0.000 0.999 709 S CB -0.681 62.595 63.200 0.127 0.000 0.844 709 S HN 0.340 nan 8.310 nan 0.000 0.459 710 F N 2.377 122.393 119.950 0.110 0.000 2.102 710 F HA -0.058 4.469 4.527 -0.001 0.000 0.298 710 F C 1.822 177.798 175.800 0.293 0.000 1.105 710 F CA 1.261 59.374 58.000 0.189 0.000 1.239 710 F CB -0.462 38.641 39.000 0.171 0.000 0.991 710 F HN 0.085 nan 8.300 nan 0.000 0.474 711 L N -0.170 121.196 121.223 0.238 0.000 2.141 711 L HA -0.167 4.173 4.340 -0.001 0.000 0.209 711 L C 2.556 179.533 176.870 0.179 0.000 1.094 711 L CA 1.138 56.118 54.840 0.234 0.000 0.763 711 L CB -0.619 41.568 42.059 0.215 0.000 0.908 711 L HN 0.062 nan 8.230 nan 0.000 0.437 712 R N 0.284 120.842 120.500 0.097 0.000 2.152 712 R HA -0.141 4.199 4.340 -0.001 0.000 0.232 712 R C 1.936 178.178 176.300 -0.097 0.000 1.117 712 R CA 0.989 57.110 56.100 0.034 0.000 0.981 712 R CB -0.125 30.202 30.300 0.046 0.000 0.870 712 R HN 0.339 nan 8.270 nan 0.000 0.451 713 K N -0.354 119.906 120.400 -0.233 0.000 2.486 713 K HA -0.011 4.309 4.320 -0.001 0.000 0.194 713 K C 0.184 176.274 176.600 -0.851 0.000 1.033 713 K CA 0.592 56.570 56.287 -0.515 0.000 1.004 713 K CB 0.354 32.486 32.500 -0.613 0.000 0.798 713 K HN 0.301 nan 8.250 nan 0.000 0.495 714 H N -0.027 118.915 119.070 -0.215 0.000 2.790 714 H HA 0.083 4.639 4.556 -0.000 0.000 0.232 714 H C -1.092 173.995 175.328 -0.402 0.000 1.313 714 H CA -0.841 54.999 56.048 -0.346 0.000 1.011 714 H CB -0.190 29.242 29.762 -0.550 0.000 2.105 714 H HN 0.137 nan 8.280 nan 0.000 0.580 715 D N 0.939 121.136 120.400 -0.339 0.000 2.520 715 D HA 0.195 4.835 4.640 -0.001 0.000 0.243 715 D C 1.072 176.850 176.300 -0.869 0.000 1.160 715 D CA 1.174 54.782 54.000 -0.655 0.000 0.877 715 D CB 0.483 41.081 40.800 -0.338 0.000 1.150 715 D HN 0.496 nan 8.370 nan 0.000 0.494 716 A N 3.461 125.310 122.820 -1.619 0.000 2.899 716 A HA -0.316 4.004 4.320 -0.001 0.000 0.257 716 A C 1.296 178.626 177.584 -0.422 0.000 1.335 716 A CA 1.631 53.185 52.037 -0.805 0.000 0.924 716 A CB -2.087 16.671 19.000 -0.404 0.000 1.105 716 A HN 0.766 nan 8.150 nan 0.000 0.765 717 Q N -1.929 117.589 119.800 -0.471 0.000 2.356 717 Q HA 0.359 4.698 4.340 -0.001 0.000 0.205 717 Q C -0.232 175.540 176.000 -0.380 0.000 0.901 717 Q CA 0.195 55.754 55.803 -0.408 0.000 0.938 717 Q CB 0.375 28.796 28.738 -0.527 0.000 1.081 717 Q HN 0.736 nan 8.270 nan 0.000 0.517 718 F N 0.686 120.748 119.950 0.185 0.000 2.483 718 F HA 0.255 4.782 4.527 -0.001 0.000 0.329 718 F C 1.005 176.881 175.800 0.127 0.000 1.064 718 F CA -1.317 56.773 58.000 0.150 0.000 0.986 718 F CB 0.929 40.026 39.000 0.163 0.000 1.218 718 F HN -0.207 nan 8.300 nan 0.000 0.484 719 T N -1.571 113.156 114.554 0.289 0.000 2.868 719 T HA 0.307 4.657 4.350 -0.001 0.000 0.292 719 T C 1.274 176.061 174.700 0.144 0.000 1.028 719 T CA -0.295 61.904 62.100 0.166 0.000 1.059 719 T CB 1.059 69.994 68.868 0.111 0.000 0.991 719 T HN 0.564 nan 8.240 nan 0.000 0.531 720 V N 0.514 120.486 119.914 0.097 0.000 2.407 720 V HA -0.098 4.022 4.120 -0.001 0.000 0.248 720 V C 2.372 178.489 176.094 0.038 0.000 1.055 720 V CA 1.046 63.383 62.300 0.062 0.000 1.049 720 V CB -1.253 30.597 31.823 0.046 0.000 0.662 720 V HN 0.810 nan 8.190 nan 0.000 0.455 721 I N 0.398 120.992 120.570 0.039 0.000 2.315 721 I HA -0.188 3.981 4.170 -0.001 0.000 0.248 721 I C 2.835 178.958 176.117 0.010 0.000 1.117 721 I CA 1.709 63.022 61.300 0.022 0.000 1.404 721 I CB -1.115 36.899 38.000 0.023 0.000 1.071 721 I HN 0.477 nan 8.210 nan 0.000 0.419 722 Q N 0.341 120.153 119.800 0.021 0.000 2.050 722 Q HA -0.177 4.163 4.340 -0.001 0.000 0.202 722 Q C 2.429 178.383 176.000 -0.078 0.000 0.980 722 Q CA 1.339 57.125 55.803 -0.028 0.000 0.840 722 Q CB -0.110 28.625 28.738 -0.005 0.000 0.898 722 Q HN 0.471 nan 8.270 nan 0.000 0.424 723 L N -0.169 121.025 121.223 -0.049 0.000 2.046 723 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 723 L C 2.355 179.190 176.870 -0.058 0.000 1.077 723 L CA 0.756 55.544 54.840 -0.087 0.000 0.747 723 L CB -0.512 41.494 42.059 -0.088 0.000 0.896 723 L HN 0.104 nan 8.230 nan 0.000 0.432 724 V N 0.310 120.208 119.914 -0.026 0.000 2.407 724 V HA -0.197 3.923 4.120 -0.001 0.000 0.248 724 V C 2.640 178.733 176.094 -0.003 0.000 1.055 724 V CA 1.923 64.220 62.300 -0.005 0.000 1.049 724 V CB -1.207 30.619 31.823 0.006 0.000 0.662 724 V HN 0.575 nan 8.190 nan 0.000 0.455 725 G N -0.560 108.228 108.800 -0.019 0.000 2.440 725 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.218 725 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.218 725 G C 1.614 176.498 174.900 -0.027 0.000 1.154 725 G CA 1.168 46.254 45.100 -0.023 0.000 0.767 725 G HN 0.434 nan 8.290 nan 0.000 0.552 726 M N -0.166 119.402 119.600 -0.053 0.000 2.086 726 M HA 0.035 4.514 4.480 -0.001 0.000 0.261 726 M C 2.590 178.889 176.300 -0.001 0.000 1.067 726 M CA 1.174 56.441 55.300 -0.054 0.000 1.116 726 M CB -0.435 32.108 32.600 -0.094 0.000 1.348 726 M HN 0.137 nan 8.290 nan 0.000 0.407 727 L N -0.725 120.509 121.223 0.019 0.000 2.083 727 L HA -0.191 4.149 4.340 -0.001 0.000 0.209 727 L C 2.822 179.798 176.870 0.178 0.000 1.083 727 L CA 0.963 55.865 54.840 0.104 0.000 0.752 727 L CB -0.672 41.438 42.059 0.085 0.000 0.899 727 L HN 0.305 nan 8.230 nan 0.000 0.433 728 R N 0.601 121.158 120.500 0.094 0.000 2.075 728 R HA -0.119 4.221 4.340 -0.001 0.000 0.232 728 R C 2.140 178.478 176.300 0.063 0.000 1.126 728 R CA 1.613 57.756 56.100 0.072 0.000 0.963 728 R CB -0.742 29.580 30.300 0.037 0.000 0.858 728 R HN 0.391 nan 8.270 nan 0.000 0.435 729 G N 1.331 110.160 108.800 0.048 0.000 2.446 729 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.217 729 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.217 729 G C 1.704 176.638 174.900 0.058 0.000 1.168 729 G CA 0.971 46.097 45.100 0.044 0.000 0.771 729 G HN 0.327 nan 8.290 nan 0.000 0.551 730 I N 1.456 122.077 120.570 0.085 0.000 2.179 730 I HA -0.185 3.985 4.170 -0.001 0.000 0.242 730 I C 3.304 179.467 176.117 0.077 0.000 1.088 730 I CA 1.071 62.436 61.300 0.107 0.000 1.357 730 I CB -0.268 37.847 38.000 0.191 0.000 1.051 730 I HN 0.241 nan 8.210 nan 0.000 0.409 731 A N -0.012 122.872 122.820 0.106 0.000 1.933 731 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 731 A C 2.487 179.991 177.584 -0.135 0.000 1.175 731 A CA 2.211 54.171 52.037 -0.128 0.000 0.628 731 A CB -0.700 18.192 19.000 -0.181 0.000 0.814 731 A HN 0.392 nan 8.150 nan 0.000 0.444 732 S N -0.474 115.204 115.700 -0.037 0.000 2.368 732 S HA -0.040 4.430 4.470 -0.001 0.000 0.224 732 S C 2.090 176.611 174.600 -0.131 0.000 1.029 732 S CA 1.068 59.270 58.200 0.002 0.000 0.988 732 S CB -0.643 62.630 63.200 0.122 0.000 0.838 732 S HN 0.767 nan 8.310 nan 0.000 0.462 733 G N 1.774 110.486 108.800 -0.146 0.000 2.418 733 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.217 733 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.217 733 G C 1.339 176.006 174.900 -0.389 0.000 1.158 733 G CA 0.844 45.749 45.100 -0.325 0.000 0.771 733 G HN 0.306 nan 8.290 nan 0.000 0.545 734 M N 0.447 119.775 119.600 -0.453 0.000 2.229 734 M HA 0.064 4.544 4.480 -0.001 0.000 0.264 734 M C 2.322 178.156 176.300 -0.777 0.000 1.063 734 M CA 0.790 55.615 55.300 -0.791 0.000 1.114 734 M CB -0.755 30.970 32.600 -1.457 0.000 1.387 734 M HN 0.159 nan 8.290 nan 0.000 0.420 735 K N -0.165 119.945 120.400 -0.483 0.000 2.057 735 K HA -0.209 4.111 4.320 -0.001 0.000 0.207 735 K C 2.046 178.585 176.600 -0.102 0.000 1.049 735 K CA 1.498 57.698 56.287 -0.145 0.000 0.931 735 K CB -0.526 31.970 32.500 -0.006 0.000 0.714 735 K HN 0.301 nan 8.250 nan 0.000 0.440 736 Y N 1.244 121.343 120.300 -0.335 0.000 2.200 736 Y HA -0.193 4.357 4.550 -0.000 0.000 0.290 736 Y C 2.144 177.863 175.900 -0.302 0.000 1.137 736 Y CA 1.167 59.085 58.100 -0.303 0.000 1.163 736 Y CB -0.503 37.659 38.460 -0.497 0.000 0.988 736 Y HN 0.044 nan 8.280 nan 0.000 0.518 737 L N 0.079 121.018 121.223 -0.472 0.000 2.012 737 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 737 L C 2.639 179.332 176.870 -0.294 0.000 1.073 737 L CA 2.447 56.937 54.840 -0.585 0.000 0.748 737 L CB -1.146 40.677 42.059 -0.394 0.000 0.891 737 L HN 0.396 nan 8.230 nan 0.000 0.431 738 S N -1.936 113.661 115.700 -0.173 0.000 2.383 738 S HA -0.162 4.308 4.470 -0.001 0.000 0.227 738 S C 1.762 176.341 174.600 -0.035 0.000 1.026 738 S CA 0.956 59.145 58.200 -0.018 0.000 0.981 738 S CB -0.782 62.492 63.200 0.123 0.000 0.818 738 S HN 0.455 nan 8.310 nan 0.000 0.472 739 D N 1.343 121.692 120.400 -0.085 0.000 2.182 739 D HA -0.004 4.635 4.640 -0.001 0.000 0.201 739 D C 1.574 177.802 176.300 -0.121 0.000 0.986 739 D CA 1.004 54.961 54.000 -0.072 0.000 0.847 739 D CB -0.217 40.559 40.800 -0.041 0.000 0.942 739 D HN 0.333 nan 8.370 nan 0.000 0.467 740 M N -1.136 118.326 119.600 -0.231 0.000 2.561 740 M HA 0.186 4.665 4.480 -0.001 0.000 0.238 740 M C 1.168 177.468 176.300 0.000 0.000 1.131 740 M CA 0.446 55.652 55.300 -0.156 0.000 1.046 740 M CB 0.037 32.502 32.600 -0.224 0.000 1.532 740 M HN 0.129 nan 8.290 nan 0.000 0.497 741 G N 0.737 109.548 108.800 0.017 0.000 2.132 741 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.234 741 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.234 741 G C -0.251 174.723 174.900 0.123 0.000 0.989 741 G CA -0.134 45.003 45.100 0.062 0.000 0.676 741 G HN 0.536 nan 8.290 nan 0.000 0.522 742 Y N 0.746 121.035 120.300 -0.018 0.000 2.360 742 Y HA 0.543 5.093 4.550 -0.000 0.000 0.337 742 Y C 0.540 176.455 175.900 0.026 0.000 1.039 742 Y CA -0.607 57.500 58.100 0.010 0.000 1.109 742 Y CB 1.791 40.249 38.460 -0.004 0.000 1.201 742 Y HN 0.604 nan 8.280 nan 0.000 0.458 743 V N 4.155 123.840 119.914 -0.381 0.000 2.427 743 V HA 0.236 4.355 4.120 -0.001 0.000 0.286 743 V C 0.696 176.467 176.094 -0.538 0.000 1.034 743 V CA -0.509 61.641 62.300 -0.251 0.000 0.893 743 V CB 1.390 33.155 31.823 -0.096 0.000 0.982 743 V HN 1.019 nan 8.190 nan 0.000 0.452 744 H N 4.787 123.748 119.070 -0.181 0.000 2.343 744 H HA 0.069 4.625 4.556 -0.001 0.000 0.303 744 H C 1.549 176.829 175.328 -0.080 0.000 1.068 744 H CA 2.108 58.147 56.048 -0.015 0.000 1.359 744 H CB 0.339 30.189 29.762 0.146 0.000 1.402 744 H HN 0.885 nan 8.280 nan 0.000 0.515 745 R N -0.782 119.819 120.500 0.168 0.000 3.884 745 R HA -0.182 4.158 4.340 -0.001 0.000 0.464 745 R C -0.366 176.050 176.300 0.194 0.000 0.963 745 R CA 1.319 57.468 56.100 0.082 0.000 1.408 745 R CB -1.568 28.526 30.300 -0.343 0.000 2.054 745 R HN 0.320 nan 8.270 nan 0.000 0.522 746 D N 0.418 121.043 120.400 0.375 0.000 2.908 746 D HA 0.152 4.792 4.640 -0.001 0.000 0.361 746 D C -1.072 175.280 176.300 0.087 0.000 1.416 746 D CA -0.425 53.703 54.000 0.214 0.000 0.796 746 D CB 0.378 41.239 40.800 0.101 0.000 1.185 746 D HN 0.038 nan 8.370 nan 0.000 0.451 747 L N 1.680 122.910 121.223 0.011 0.000 2.385 747 L HA 0.639 4.979 4.340 -0.001 0.000 0.281 747 L C -0.615 176.199 176.870 -0.092 0.000 1.106 747 L CA 0.082 54.793 54.840 -0.215 0.000 0.856 747 L CB 0.085 42.105 42.059 -0.065 0.000 1.186 747 L HN 0.173 nan 8.230 nan 0.000 0.453 748 A N 4.002 126.672 122.820 -0.250 0.000 2.594 748 A HA 0.728 5.048 4.320 -0.001 0.000 0.295 748 A C 0.595 178.084 177.584 -0.159 0.000 1.071 748 A CA -0.162 51.644 52.037 -0.385 0.000 0.685 748 A CB 0.840 19.111 19.000 -1.216 0.000 1.285 748 A HN 0.963 nan 8.150 nan 0.000 0.405 749 A N 0.916 123.750 122.820 0.024 0.000 1.978 749 A HA -0.157 4.162 4.320 -0.001 0.000 0.220 749 A C 1.939 179.512 177.584 -0.018 0.000 1.170 749 A CA 1.964 54.022 52.037 0.034 0.000 0.636 749 A CB -0.587 18.484 19.000 0.119 0.000 0.810 749 A HN 1.041 nan 8.150 nan 0.000 0.448 750 R N -0.905 119.554 120.500 -0.068 0.000 2.237 750 R HA -0.014 4.326 4.340 -0.001 0.000 0.219 750 R C 0.324 176.571 176.300 -0.089 0.000 1.080 750 R CA 1.476 57.536 56.100 -0.068 0.000 0.995 750 R CB -0.409 29.832 30.300 -0.099 0.000 0.875 750 R HN 0.310 nan 8.270 nan 0.000 0.462 751 N N 0.504 119.124 118.700 -0.133 0.000 2.251 751 N HA 0.168 4.907 4.740 -0.001 0.000 0.217 751 N C -0.750 174.686 175.510 -0.122 0.000 1.124 751 N CA 0.113 53.088 53.050 -0.125 0.000 0.843 751 N CB 0.613 39.017 38.487 -0.138 0.000 1.024 751 N HN 0.135 nan 8.380 nan 0.000 0.501 752 I N 1.471 121.987 120.570 -0.091 0.000 2.404 752 I HA 0.353 4.523 4.170 -0.001 0.000 0.293 752 I C 0.243 176.324 176.117 -0.061 0.000 0.992 752 I CA -0.649 60.606 61.300 -0.074 0.000 1.149 752 I CB 1.494 39.461 38.000 -0.056 0.000 1.315 752 I HN -0.221 nan 8.210 nan 0.000 0.446 753 L N 6.405 127.588 121.223 -0.067 0.000 2.344 753 L HA 0.612 4.952 4.340 -0.001 0.000 0.272 753 L C -0.301 176.497 176.870 -0.120 0.000 1.035 753 L CA -0.646 54.141 54.840 -0.087 0.000 0.807 753 L CB 2.493 44.502 42.059 -0.082 0.000 1.237 753 L HN 0.471 nan 8.230 nan 0.000 0.442 754 I N 2.218 122.677 120.570 -0.185 0.000 2.533 754 I HA 0.332 4.502 4.170 -0.001 0.000 0.290 754 I C -0.837 175.096 176.117 -0.307 0.000 1.056 754 I CA -0.531 60.615 61.300 -0.256 0.000 1.057 754 I CB 1.657 39.450 38.000 -0.346 0.000 1.240 754 I HN 0.760 nan 8.210 nan 0.000 0.423 755 N N 4.244 122.795 118.700 -0.248 0.000 2.476 755 N HA 0.278 5.017 4.740 -0.001 0.000 0.287 755 N C 0.467 175.849 175.510 -0.214 0.000 1.262 755 N CA -0.396 52.523 53.050 -0.219 0.000 0.980 755 N CB 0.561 38.963 38.487 -0.141 0.000 1.163 755 N HN 0.500 nan 8.380 nan 0.000 0.592 756 S N -0.775 114.844 115.700 -0.135 0.000 2.400 756 S HA -0.149 4.321 4.470 -0.001 0.000 0.232 756 S C 0.748 175.302 174.600 -0.076 0.000 1.025 756 S CA 1.418 59.568 58.200 -0.082 0.000 0.993 756 S CB -0.750 62.438 63.200 -0.019 0.000 0.808 756 S HN 0.704 nan 8.310 nan 0.000 0.478 757 N N 0.877 119.527 118.700 -0.082 0.000 2.276 757 N HA 0.402 5.142 4.740 -0.001 0.000 0.212 757 N C -0.193 175.256 175.510 -0.101 0.000 1.127 757 N CA -0.043 52.966 53.050 -0.068 0.000 0.834 757 N CB 0.117 38.575 38.487 -0.048 0.000 1.014 757 N HN 0.139 nan 8.380 nan 0.000 0.491 758 L N -1.424 119.702 121.223 -0.161 0.000 4.560 758 L HA -0.197 4.142 4.340 -0.001 0.000 0.415 758 L C -0.627 176.143 176.870 -0.167 0.000 1.123 758 L CA -0.080 54.633 54.840 -0.211 0.000 0.991 758 L CB -2.170 39.765 42.059 -0.207 0.000 2.127 758 L HN -0.011 nan 8.230 nan 0.000 0.765 759 V N 0.260 120.095 119.914 -0.132 0.000 2.508 759 V HA 0.116 4.236 4.120 -0.001 0.000 0.281 759 V C 0.856 176.889 176.094 -0.102 0.000 1.041 759 V CA -0.057 62.185 62.300 -0.096 0.000 1.016 759 V CB 1.307 33.088 31.823 -0.071 0.000 0.984 759 V HN 0.318 nan 8.190 nan 0.000 0.478 760 C N 6.133 125.388 119.300 -0.074 0.000 2.341 760 C HA 0.618 5.077 4.460 -0.001 0.000 0.338 760 C C 0.269 175.242 174.990 -0.027 0.000 1.257 760 C CA -0.989 57.991 59.018 -0.063 0.000 1.883 760 C CB 0.266 27.975 27.740 -0.051 0.000 2.334 760 C HN 0.870 nan 8.230 nan 0.000 0.524 761 K N 2.235 122.618 120.400 -0.028 0.000 2.468 761 K HA 0.515 4.835 4.320 -0.001 0.000 0.252 761 K C -1.272 175.323 176.600 -0.007 0.000 0.932 761 K CA -0.631 55.660 56.287 0.006 0.000 0.794 761 K CB 1.991 34.502 32.500 0.020 0.000 1.241 761 K HN 0.378 nan 8.250 nan 0.000 0.428 762 V N 1.941 121.859 119.914 0.008 0.000 2.585 762 V HA 0.104 4.224 4.120 -0.001 0.000 0.296 762 V C 0.393 176.463 176.094 -0.040 0.000 1.035 762 V CA 0.291 62.566 62.300 -0.042 0.000 1.084 762 V CB 1.094 32.904 31.823 -0.022 0.000 0.953 762 V HN 0.824 nan 8.190 nan 0.000 0.483 763 S N 2.449 118.035 115.700 -0.190 0.000 2.740 763 S HA 0.557 5.026 4.470 -0.001 0.000 0.300 763 S C -0.683 173.618 174.600 -0.497 0.000 1.147 763 S CA -0.374 57.674 58.200 -0.254 0.000 0.871 763 S CB 1.446 64.589 63.200 -0.095 0.000 1.173 763 S HN 0.981 nan 8.310 nan 0.000 0.510 764 D N 0.260 120.427 120.400 -0.388 0.000 3.729 764 D HA -0.155 4.485 4.640 -0.001 0.000 0.242 764 D C -0.718 175.309 176.300 -0.455 0.000 1.091 764 D CA 0.467 54.312 54.000 -0.258 0.000 1.096 764 D CB -1.272 39.465 40.800 -0.105 0.000 0.901 764 D HN 0.419 nan 8.370 nan 0.000 0.416 765 F N 0.474 120.415 119.950 -0.014 0.000 2.660 765 F HA 0.345 4.872 4.527 -0.001 0.000 0.297 765 F C 2.271 178.056 175.800 -0.024 0.000 1.132 765 F CA 0.176 58.140 58.000 -0.060 0.000 1.372 765 F CB 0.456 39.443 39.000 -0.022 0.000 1.003 765 F HN 0.356 nan 8.300 nan 0.000 0.524 766 G N 0.121 108.956 108.800 0.058 0.000 2.432 766 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.219 766 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.219 766 G C 1.452 176.373 174.900 0.036 0.000 1.135 766 G CA 0.622 45.770 45.100 0.080 0.000 0.767 766 G HN 0.417 nan 8.290 nan 0.000 0.550 767 L N 1.407 122.608 121.223 -0.037 0.000 2.640 767 L HA 0.200 4.540 4.340 -0.001 0.000 0.230 767 L C 1.280 178.058 176.870 -0.152 0.000 1.123 767 L CA -0.201 54.584 54.840 -0.091 0.000 0.900 767 L CB 0.251 42.243 42.059 -0.112 0.000 1.146 767 L HN 0.236 nan 8.230 nan 0.000 0.484 768 S N 0.855 116.520 115.700 -0.057 0.000 2.576 768 S HA 0.450 4.920 4.470 -0.001 0.000 0.276 768 S C 0.047 174.525 174.600 -0.205 0.000 1.339 768 S CA -0.548 57.545 58.200 -0.179 0.000 1.039 768 S CB 1.297 65.440 63.200 1.572 0.000 0.902 768 S HN 0.154 nan 8.310 nan 0.000 0.516 769 R N 1.202 121.353 120.500 -0.582 0.000 2.698 769 R HA 0.444 4.784 4.340 -0.001 0.000 0.275 769 R C -1.208 174.965 176.300 -0.210 0.000 1.001 769 R CA -0.822 55.136 56.100 -0.236 0.000 0.896 769 R CB 1.537 31.710 30.300 -0.213 0.000 1.218 769 R HN 0.584 nan 8.270 nan 0.000 0.462 770 V N 3.122 123.046 119.914 0.017 0.000 2.740 770 V HA 0.100 4.219 4.120 -0.001 0.000 0.303 770 V C 0.901 176.990 176.094 -0.009 0.000 1.054 770 V CA -0.247 62.085 62.300 0.054 0.000 1.106 770 V CB 0.503 32.369 31.823 0.071 0.000 0.957 770 V HN 0.462 nan 8.190 nan 0.000 0.486 771 L N 6.333 127.559 121.223 0.004 0.000 2.385 771 L HA 0.384 4.723 4.340 -0.001 0.000 0.281 771 L C 0.460 177.338 176.870 0.013 0.000 1.106 771 L CA 0.494 55.336 54.840 0.003 0.000 0.856 771 L CB -0.118 41.951 42.059 0.017 0.000 1.186 771 L HN 0.894 nan 8.230 nan 0.000 0.453 772 E N 2.876 123.081 120.200 0.010 0.000 2.423 772 E HA 0.631 4.980 4.350 -0.001 0.000 0.280 772 E C -1.614 174.994 176.600 0.014 0.000 1.030 772 E CA -0.987 55.420 56.400 0.012 0.000 0.812 772 E CB 2.175 31.881 29.700 0.010 0.000 1.313 772 E HN 0.338 nan 8.360 nan 0.000 0.456 786 I N 1.934 122.545 120.570 0.069 0.000 2.474 786 I HA 0.385 4.555 4.170 -0.001 0.000 0.287 786 I C -2.097 174.104 176.117 0.140 0.000 1.048 786 I CA -2.255 59.108 61.300 0.106 0.000 1.383 786 I CB -0.072 38.034 38.000 0.176 0.000 1.412 786 I HN 0.275 nan 8.210 nan 0.000 0.531 787 P HA 0.171 nan 4.420 nan 0.000 0.273 787 P C 0.839 178.337 177.300 0.331 0.000 1.428 787 P CA -0.229 63.034 63.100 0.272 0.000 0.995 787 P CB 0.866 32.726 31.700 0.267 0.000 1.286 788 I N 3.580 124.272 120.570 0.203 0.000 2.194 788 I HA -0.224 3.945 4.170 -0.001 0.000 0.246 788 I C 2.286 178.420 176.117 0.028 0.000 1.093 788 I CA 1.588 62.932 61.300 0.075 0.000 1.355 788 I CB -0.923 37.071 38.000 -0.011 0.000 1.046 788 I HN 0.378 nan 8.210 nan 0.000 0.413 789 R N -0.797 119.721 120.500 0.031 0.000 2.193 789 R HA -0.161 4.179 4.340 -0.001 0.000 0.229 789 R C 1.831 177.997 176.300 -0.222 0.000 1.110 789 R CA 1.065 57.007 56.100 -0.263 0.000 0.988 789 R CB -0.085 29.855 30.300 -0.599 0.000 0.871 789 R HN 0.479 nan 8.270 nan 0.000 0.458 790 W N 0.122 121.518 121.300 0.159 0.000 3.220 790 W HA 0.191 4.851 4.660 -0.001 0.000 0.328 790 W C -0.118 176.570 176.519 0.282 0.000 1.205 790 W CA -0.155 57.337 57.345 0.244 0.000 1.773 790 W CB 0.494 30.071 29.460 0.194 0.000 1.086 790 W HN -0.142 nan 8.180 nan 0.000 0.622 791 T N 1.449 116.172 114.554 0.282 0.000 2.837 791 T HA 0.184 4.534 4.350 -0.001 0.000 0.285 791 T C 0.622 175.094 174.700 -0.379 0.000 0.984 791 T CA -0.199 61.948 62.100 0.079 0.000 1.049 791 T CB 1.944 70.853 68.868 0.067 0.000 0.947 791 T HN -0.106 nan 8.240 nan 0.000 0.472 792 S N 3.425 118.773 115.700 -0.586 0.000 2.584 792 S HA 0.144 4.614 4.470 -0.001 0.000 0.270 792 S C -1.742 172.305 174.600 -0.922 0.000 1.346 792 S CA -1.004 56.449 58.200 -1.245 0.000 1.018 792 S CB 0.426 63.249 63.200 -0.628 0.000 0.899 792 S HN 0.353 nan 8.310 nan 0.000 0.542 793 P HA -0.156 nan 4.420 nan 0.000 0.216 793 P C 1.641 178.725 177.300 -0.359 0.000 1.150 793 P CA 1.381 64.146 63.100 -0.558 0.000 0.837 793 P CB -0.099 31.330 31.700 -0.452 0.000 0.786 794 E N 0.327 120.324 120.200 -0.337 0.000 2.152 794 E HA -0.111 4.239 4.350 -0.001 0.000 0.192 794 E C 1.833 178.171 176.600 -0.436 0.000 0.983 794 E CA 1.512 57.773 56.400 -0.230 0.000 0.818 794 E CB -1.156 28.453 29.700 -0.153 0.000 0.758 794 E HN 0.146 nan 8.360 nan 0.000 0.467 795 A N 1.651 124.122 122.820 -0.583 0.000 1.929 795 A HA 0.016 4.335 4.320 -0.001 0.000 0.216 795 A C 2.398 179.646 177.584 -0.560 0.000 1.176 795 A CA 0.996 52.508 52.037 -0.875 0.000 0.628 795 A CB -0.571 17.635 19.000 -1.324 0.000 0.816 795 A HN 0.231 nan 8.150 nan 0.000 0.444 796 I N -0.251 120.095 120.570 -0.373 0.000 2.226 796 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 796 I C 2.943 178.980 176.117 -0.133 0.000 1.100 796 I CA 1.078 62.252 61.300 -0.209 0.000 1.374 796 I CB -0.277 37.601 38.000 -0.204 0.000 1.057 796 I HN 0.357 nan 8.210 nan 0.000 0.413 797 A N 0.568 123.323 122.820 -0.109 0.000 1.873 797 A HA -0.179 4.141 4.320 -0.001 0.000 0.215 797 A C 1.618 179.281 177.584 0.133 0.000 1.186 797 A CA 1.838 53.887 52.037 0.020 0.000 0.616 797 A CB -0.469 18.578 19.000 0.078 0.000 0.823 797 A HN 0.713 nan 8.150 nan 0.000 0.442 798 Y N -4.718 115.503 120.300 -0.132 0.000 2.892 798 Y HA 0.540 5.090 4.550 -0.000 0.000 0.242 798 Y C 0.261 176.107 175.900 -0.090 0.000 1.080 798 Y CA -0.506 57.541 58.100 -0.089 0.000 1.147 798 Y CB -0.136 38.282 38.460 -0.070 0.000 1.229 798 Y HN 0.221 nan 8.280 nan 0.000 0.633 799 R N -0.151 120.173 120.500 -0.294 0.000 3.651 799 R HA -0.218 4.122 4.340 -0.001 0.000 0.292 799 R C -0.450 175.605 176.300 -0.409 0.000 1.161 799 R CA 0.985 56.931 56.100 -0.256 0.000 0.787 799 R CB -1.411 28.918 30.300 0.048 0.000 1.249 799 R HN 0.288 nan 8.270 nan 0.000 0.476 800 K N 1.532 121.459 120.400 -0.789 0.000 2.183 800 K HA 0.224 4.543 4.320 -0.001 0.000 0.272 800 K C -0.999 175.289 176.600 -0.519 0.000 1.113 800 K CA 0.076 55.960 56.287 -0.672 0.000 0.949 800 K CB 0.006 31.917 32.500 -0.981 0.000 1.365 800 K HN 0.058 nan 8.250 nan 0.000 0.420 801 F N 2.288 122.134 119.950 -0.173 0.000 2.415 801 F HA 0.396 4.923 4.527 -0.001 0.000 0.348 801 F C 0.933 176.693 175.800 -0.066 0.000 1.119 801 F CA -0.137 57.804 58.000 -0.099 0.000 1.069 801 F CB 1.614 40.565 39.000 -0.081 0.000 1.124 801 F HN 0.492 nan 8.300 nan 0.000 0.472 802 T N -2.321 112.310 114.554 0.128 0.000 2.778 802 T HA 0.269 4.619 4.350 -0.001 0.000 0.293 802 T C 0.856 175.633 174.700 0.128 0.000 1.144 802 T CA -0.159 61.995 62.100 0.090 0.000 1.010 802 T CB 1.150 70.043 68.868 0.041 0.000 1.325 802 T HN 0.408 nan 8.240 nan 0.000 0.515 803 S N 0.413 116.185 115.700 0.120 0.000 2.400 803 S HA -0.074 4.396 4.470 -0.001 0.000 0.232 803 S C 2.314 177.001 174.600 0.145 0.000 1.025 803 S CA 0.994 59.302 58.200 0.180 0.000 0.993 803 S CB -1.195 62.109 63.200 0.173 0.000 0.808 803 S HN 1.169 nan 8.310 nan 0.000 0.478 804 A N 2.060 124.926 122.820 0.076 0.000 2.015 804 A HA 0.025 4.345 4.320 -0.001 0.000 0.219 804 A C 2.468 180.125 177.584 0.121 0.000 1.163 804 A CA 1.620 53.684 52.037 0.045 0.000 0.646 804 A CB -1.019 18.000 19.000 0.031 0.000 0.806 804 A HN 0.814 nan 8.150 nan 0.000 0.448 805 S N -0.035 115.745 115.700 0.133 0.000 2.406 805 S HA -0.131 4.338 4.470 -0.001 0.000 0.228 805 S C 1.314 176.102 174.600 0.313 0.000 1.020 805 S CA 1.178 59.483 58.200 0.174 0.000 0.965 805 S CB -0.366 62.862 63.200 0.046 0.000 0.798 805 S HN 0.459 nan 8.310 nan 0.000 0.488 806 D N 1.607 122.202 120.400 0.326 0.000 2.178 806 D HA 0.004 4.643 4.640 -0.001 0.000 0.202 806 D C 2.033 178.616 176.300 0.471 0.000 0.974 806 D CA 0.694 54.955 54.000 0.435 0.000 0.841 806 D CB -0.405 40.691 40.800 0.494 0.000 0.953 806 D HN 0.311 nan 8.370 nan 0.000 0.478 807 V N 0.826 120.847 119.914 0.177 0.000 2.343 807 V HA -0.197 3.923 4.120 -0.001 0.000 0.247 807 V C 2.177 178.397 176.094 0.211 0.000 1.051 807 V CA 1.206 63.453 62.300 -0.089 0.000 1.036 807 V CB -0.443 31.142 31.823 -0.396 0.000 0.654 807 V HN 0.400 nan 8.190 nan 0.000 0.451 808 W N 1.252 122.641 121.300 0.148 0.000 2.317 808 W HA -0.252 4.407 4.660 -0.000 0.000 0.318 808 W C 2.543 179.282 176.519 0.366 0.000 1.227 808 W CA 2.390 59.900 57.345 0.275 0.000 1.269 808 W CB -0.666 28.919 29.460 0.208 0.000 1.155 808 W HN 0.341 nan 8.180 nan 0.000 0.484 809 S N -0.102 115.998 115.700 0.665 0.000 2.370 809 S HA -0.287 4.183 4.470 -0.001 0.000 0.226 809 S C 1.495 176.363 174.600 0.447 0.000 1.033 809 S CA 1.737 60.291 58.200 0.590 0.000 1.011 809 S CB -1.195 62.315 63.200 0.515 0.000 0.852 809 S HN 0.436 nan 8.310 nan 0.000 0.457 810 Y N 2.474 122.964 120.300 0.316 0.000 2.165 810 Y HA -0.146 4.404 4.550 -0.001 0.000 0.286 810 Y C 2.412 178.391 175.900 0.132 0.000 1.155 810 Y CA 1.342 59.586 58.100 0.241 0.000 1.164 810 Y CB -0.947 37.700 38.460 0.313 0.000 0.978 810 Y HN 0.236 nan 8.280 nan 0.000 0.513 811 G N 0.692 109.544 108.800 0.087 0.000 2.442 811 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.219 811 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.219 811 G C 1.549 176.522 174.900 0.121 0.000 1.141 811 G CA 1.257 46.227 45.100 -0.217 0.000 0.763 811 G HN 0.408 nan 8.290 nan 0.000 0.554 812 I N 0.917 121.720 120.570 0.388 0.000 2.226 812 I HA -0.109 4.061 4.170 -0.001 0.000 0.245 812 I C 2.967 179.250 176.117 0.277 0.000 1.100 812 I CA 0.707 62.202 61.300 0.325 0.000 1.374 812 I CB -1.229 36.858 38.000 0.145 0.000 1.057 812 I HN 0.039 nan 8.210 nan 0.000 0.413 813 V N 1.039 121.064 119.914 0.185 0.000 2.332 813 V HA -0.262 3.858 4.120 -0.001 0.000 0.248 813 V C 2.584 178.638 176.094 -0.067 0.000 1.055 813 V CA 1.429 63.772 62.300 0.072 0.000 1.038 813 V CB -0.748 31.032 31.823 -0.071 0.000 0.651 813 V HN 0.324 nan 8.190 nan 0.000 0.450 814 L N -0.396 120.685 121.223 -0.237 0.000 2.012 814 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 814 L C 2.072 178.942 176.870 -0.000 0.000 1.073 814 L CA 2.282 57.005 54.840 -0.197 0.000 0.748 814 L CB -0.916 40.980 42.059 -0.270 0.000 0.891 814 L HN 0.525 nan 8.230 nan 0.000 0.431 815 W N 0.811 122.080 121.300 -0.052 0.000 2.358 815 W HA -0.194 4.465 4.660 -0.000 0.000 0.303 815 W C 2.388 178.905 176.519 -0.005 0.000 1.208 815 W CA 2.120 59.481 57.345 0.028 0.000 1.274 815 W CB -0.042 29.505 29.460 0.145 0.000 1.138 815 W HN 0.266 nan 8.180 nan 0.000 0.515 816 E N -0.426 119.931 120.200 0.262 0.000 2.085 816 E HA -0.263 4.087 4.350 -0.001 0.000 0.194 816 E C 2.068 178.618 176.600 -0.082 0.000 0.994 816 E CA 1.977 58.444 56.400 0.112 0.000 0.801 816 E CB -0.613 29.234 29.700 0.245 0.000 0.743 816 E HN 0.178 nan 8.360 nan 0.000 0.453 817 V N 1.218 121.077 119.914 -0.093 0.000 2.307 817 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 817 V C 2.210 178.119 176.094 -0.309 0.000 1.045 817 V CA 1.390 63.584 62.300 -0.176 0.000 1.024 817 V CB -0.296 31.441 31.823 -0.143 0.000 0.651 817 V HN 0.335 nan 8.190 nan 0.000 0.449 818 M N 0.721 120.164 119.600 -0.263 0.000 2.460 818 M HA -0.027 4.453 4.480 -0.001 0.000 0.263 818 M C 1.975 178.113 176.300 -0.271 0.000 1.071 818 M CA 1.561 56.707 55.300 -0.258 0.000 1.096 818 M CB -1.287 31.211 32.600 -0.170 0.000 1.408 818 M HN 0.607 nan 8.290 nan 0.000 0.463 819 S N -1.936 113.524 115.700 -0.400 0.000 2.582 819 S HA 0.096 4.566 4.470 -0.001 0.000 0.234 819 S C 0.134 174.705 174.600 -0.049 0.000 0.961 819 S CA -0.637 57.351 58.200 -0.352 0.000 0.953 819 S CB -0.729 61.918 63.200 -0.922 0.000 0.800 819 S HN 0.445 nan 8.310 nan 0.000 0.471 820 Y N 1.194 121.425 120.300 -0.115 0.000 3.225 820 Y HA -0.212 4.338 4.550 -0.001 0.000 0.211 820 Y C 1.410 177.306 175.900 -0.007 0.000 1.223 820 Y CA 0.849 58.934 58.100 -0.024 0.000 1.284 820 Y CB -1.797 36.650 38.460 -0.021 0.000 1.367 820 Y HN 0.773 nan 8.280 nan 0.000 0.566 821 G N -0.506 108.334 108.800 0.067 0.000 2.132 821 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.234 821 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.234 821 G C -0.006 174.970 174.900 0.127 0.000 0.989 821 G CA 0.067 45.234 45.100 0.112 0.000 0.676 821 G HN 0.555 nan 8.290 nan 0.000 0.522 822 E N 0.215 120.460 120.200 0.074 0.000 2.415 822 E HA 0.378 4.727 4.350 -0.001 0.000 0.262 822 E C 0.976 177.726 176.600 0.250 0.000 1.038 822 E CA -0.398 56.089 56.400 0.144 0.000 0.921 822 E CB 0.288 30.033 29.700 0.075 0.000 0.950 822 E HN 0.427 nan 8.360 nan 0.000 0.438 823 R N 4.675 125.317 120.500 0.237 0.000 2.347 823 R HA 0.179 4.519 4.340 -0.001 0.000 0.304 823 R C -2.177 174.072 176.300 -0.085 0.000 1.072 823 R CA -1.682 54.512 56.100 0.157 0.000 0.980 823 R CB 0.398 30.791 30.300 0.155 0.000 0.986 823 R HN 0.362 nan 8.270 nan 0.000 0.448 824 P HA -0.061 nan 4.420 nan 0.000 0.263 824 P C -1.064 175.742 177.300 -0.822 0.000 1.195 824 P CA 0.504 63.070 63.100 -0.890 0.000 0.762 824 P CB 0.064 31.217 31.700 -0.911 0.000 0.799 825 Y N 0.787 120.321 120.300 -1.277 0.000 4.604 825 Y HA -0.335 4.215 4.550 -0.000 0.000 0.230 825 Y C 1.267 176.961 175.900 -0.344 0.000 1.066 825 Y CA 0.894 58.447 58.100 -0.912 0.000 1.990 825 Y CB -2.941 35.217 38.460 -0.504 0.000 1.619 825 Y HN 0.465 nan 8.280 nan 0.000 0.649 826 W N -1.241 120.074 121.300 0.024 0.000 2.047 826 W HA -0.390 4.270 4.660 -0.001 0.000 0.283 826 W C 1.382 177.940 176.519 0.064 0.000 1.201 826 W CA 1.250 58.636 57.345 0.068 0.000 1.140 826 W CB -1.398 28.100 29.460 0.063 0.000 0.885 826 W HN 0.275 nan 8.180 nan 0.000 0.538 827 E N 0.784 121.179 120.200 0.326 0.000 2.609 827 E HA 0.231 4.581 4.350 -0.001 0.000 0.208 827 E C 0.515 177.201 176.600 0.143 0.000 1.013 827 E CA -0.282 56.227 56.400 0.183 0.000 1.093 827 E CB -0.189 29.598 29.700 0.145 0.000 1.129 827 E HN 0.047 nan 8.360 nan 0.000 0.450 828 M N 1.626 121.331 119.600 0.174 0.000 2.245 828 M HA -0.036 4.444 4.480 -0.001 0.000 0.335 828 M C 0.784 177.108 176.300 0.040 0.000 1.155 828 M CA 0.290 55.656 55.300 0.109 0.000 1.055 828 M CB 0.349 33.023 32.600 0.124 0.000 1.670 828 M HN 0.058 nan 8.290 nan 0.000 0.447 829 S N 2.243 117.952 115.700 0.016 0.000 2.558 829 S HA 0.021 4.490 4.470 -0.001 0.000 0.288 829 S C 0.751 175.328 174.600 -0.038 0.000 1.318 829 S CA -0.565 57.632 58.200 -0.005 0.000 1.056 829 S CB 0.492 63.687 63.200 -0.010 0.000 0.853 829 S HN 0.714 nan 8.310 nan 0.000 0.505 830 N N 2.554 121.231 118.700 -0.038 0.000 2.137 830 N HA -0.204 4.536 4.740 -0.001 0.000 0.190 830 N C 2.045 177.502 175.510 -0.089 0.000 1.017 830 N CA 2.023 55.031 53.050 -0.070 0.000 0.859 830 N CB -0.598 37.865 38.487 -0.039 0.000 1.002 830 N HN 0.956 nan 8.380 nan 0.000 0.428 831 Q N 0.052 119.814 119.800 -0.062 0.000 2.124 831 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 831 Q C 0.555 176.507 176.000 -0.079 0.000 0.977 831 Q CA 1.359 57.124 55.803 -0.063 0.000 0.850 831 Q CB -0.153 28.559 28.738 -0.042 0.000 0.901 831 Q HN 0.255 nan 8.270 nan 0.000 0.429 832 D N 0.794 121.147 120.400 -0.078 0.000 2.162 832 D HA -0.051 4.589 4.640 -0.001 0.000 0.203 832 D C 2.153 178.371 176.300 -0.137 0.000 0.967 832 D CA 0.898 54.846 54.000 -0.087 0.000 0.840 832 D CB 0.124 40.888 40.800 -0.060 0.000 0.972 832 D HN 0.137 nan 8.370 nan 0.000 0.482 833 V N 1.537 121.331 119.914 -0.200 0.000 2.287 833 V HA -0.229 3.890 4.120 -0.001 0.000 0.248 833 V C 2.547 178.434 176.094 -0.345 0.000 1.053 833 V CA 1.167 63.228 62.300 -0.399 0.000 1.027 833 V CB -0.343 31.149 31.823 -0.551 0.000 0.646 833 V HN 0.170 nan 8.190 nan 0.000 0.447 834 I N -0.288 120.139 120.570 -0.237 0.000 2.179 834 I HA -0.260 3.910 4.170 -0.001 0.000 0.242 834 I C 2.579 178.616 176.117 -0.132 0.000 1.088 834 I CA 1.802 62.990 61.300 -0.186 0.000 1.357 834 I CB -0.339 37.579 38.000 -0.137 0.000 1.051 834 I HN 0.228 nan 8.210 nan 0.000 0.409 835 K N 1.222 121.562 120.400 -0.100 0.000 2.057 835 K HA -0.063 4.256 4.320 -0.001 0.000 0.206 835 K C 2.084 178.671 176.600 -0.022 0.000 1.050 835 K CA 1.470 57.724 56.287 -0.056 0.000 0.935 835 K CB -0.288 32.183 32.500 -0.047 0.000 0.715 835 K HN 0.268 nan 8.250 nan 0.000 0.439 836 A N 0.061 122.855 122.820 -0.044 0.000 1.877 836 A HA -0.116 4.203 4.320 -0.001 0.000 0.216 836 A C 2.292 179.956 177.584 0.134 0.000 1.186 836 A CA 1.858 53.909 52.037 0.024 0.000 0.620 836 A CB -0.841 18.122 19.000 -0.062 0.000 0.822 836 A HN 0.125 nan 8.150 nan 0.000 0.443 837 V N 0.560 120.487 119.914 0.021 0.000 2.343 837 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 837 V C 2.335 178.465 176.094 0.060 0.000 1.051 837 V CA 2.540 64.874 62.300 0.057 0.000 1.036 837 V CB -0.846 30.957 31.823 -0.033 0.000 0.654 837 V HN 0.781 nan 8.190 nan 0.000 0.451 838 D N 0.090 120.489 120.400 -0.001 0.000 2.144 838 D HA -0.211 4.428 4.640 -0.001 0.000 0.199 838 D C 2.023 178.348 176.300 0.041 0.000 0.984 838 D CA 1.328 55.326 54.000 -0.004 0.000 0.834 838 D CB -0.105 40.674 40.800 -0.034 0.000 0.955 838 D HN 0.547 nan 8.370 nan 0.000 0.465 839 E N -1.254 119.000 120.200 0.089 0.000 2.478 839 E HA 0.104 4.454 4.350 -0.001 0.000 0.198 839 E C 1.289 177.931 176.600 0.070 0.000 1.046 839 E CA 0.489 56.960 56.400 0.118 0.000 0.870 839 E CB 0.186 30.022 29.700 0.226 0.000 0.818 839 E HN 0.465 nan 8.360 nan 0.000 0.527 840 G N 0.344 109.187 108.800 0.072 0.000 2.179 840 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.220 840 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.220 840 G C -0.216 174.649 174.900 -0.059 0.000 0.990 840 G CA -0.429 44.669 45.100 -0.003 0.000 0.646 840 G HN 0.197 nan 8.290 nan 0.000 0.517 841 Y N 1.389 121.721 120.300 0.053 0.000 2.411 841 Y HA 0.655 5.205 4.550 -0.001 0.000 0.333 841 Y C 1.219 177.137 175.900 0.030 0.000 1.186 841 Y CA 0.020 58.152 58.100 0.054 0.000 1.381 841 Y CB 0.624 39.117 38.460 0.053 0.000 1.273 841 Y HN 0.062 nan 8.280 nan 0.000 0.546 842 R N 2.150 122.745 120.500 0.159 0.000 2.837 842 R HA 0.431 4.770 4.340 -0.001 0.000 0.271 842 R C -1.174 175.077 176.300 -0.081 0.000 0.993 842 R CA -1.324 54.749 56.100 -0.045 0.000 0.931 842 R CB 1.506 31.855 30.300 0.081 0.000 1.206 842 R HN 0.677 nan 8.270 nan 0.000 0.474 843 L N 4.026 124.945 121.223 -0.507 0.000 2.525 843 L HA 0.083 4.423 4.340 -0.001 0.000 0.278 843 L C -1.588 175.378 176.870 0.161 0.000 1.218 843 L CA -0.890 53.627 54.840 -0.539 0.000 0.878 843 L CB 0.042 41.191 42.059 -1.517 0.000 1.127 843 L HN 0.235 nan 8.230 nan 0.000 0.492 844 P HA 0.207 nan 4.420 nan 0.000 0.276 844 P C -2.658 174.815 177.300 0.289 0.000 1.252 844 P CA -1.938 61.356 63.100 0.324 0.000 0.802 844 P CB -0.061 31.812 31.700 0.288 0.000 1.035 845 P HA 0.189 nan 4.420 nan 0.000 0.267 845 P C -2.359 174.909 177.300 -0.054 0.000 1.209 845 P CA -1.012 61.800 63.100 -0.480 0.000 0.763 845 P CB -1.172 30.075 31.700 -0.756 0.000 0.816 846 P HA 0.083 nan 4.420 nan 0.000 0.269 846 P C 0.486 177.751 177.300 -0.058 0.000 1.217 846 P CA -0.073 62.966 63.100 -0.103 0.000 0.783 846 P CB 0.308 31.851 31.700 -0.262 0.000 0.898 847 M N 2.612 122.191 119.600 -0.035 0.000 2.261 847 M HA -0.089 4.391 4.480 -0.001 0.000 0.350 847 M C -0.060 176.233 176.300 -0.012 0.000 1.343 847 M CA 1.049 56.339 55.300 -0.018 0.000 1.003 847 M CB -0.389 32.204 32.600 -0.011 0.000 1.848 847 M HN 0.426 nan 8.290 nan 0.000 0.456 848 D N 1.870 122.262 120.400 -0.013 0.000 2.837 848 D HA -0.193 4.446 4.640 -0.001 0.000 0.230 848 D C -0.290 176.011 176.300 0.002 0.000 1.152 848 D CA 0.518 54.517 54.000 -0.003 0.000 0.736 848 D CB -1.969 38.836 40.800 0.009 0.000 1.084 848 D HN 0.688 nan 8.370 nan 0.000 0.429 849 C N 1.264 120.556 119.300 -0.014 0.000 2.576 849 C HA 0.279 4.739 4.460 -0.001 0.000 0.401 849 C C -1.829 173.173 174.990 0.020 0.000 1.314 849 C CA -1.413 57.605 59.018 0.000 0.000 1.855 849 C CB -0.135 27.601 27.740 -0.006 0.000 2.537 849 C HN 0.063 nan 8.230 nan 0.000 0.578 850 P HA 0.064 nan 4.420 nan 0.000 0.264 850 P C 0.282 177.618 177.300 0.060 0.000 1.183 850 P CA 0.651 63.773 63.100 0.036 0.000 0.763 850 P CB 0.516 32.233 31.700 0.029 0.000 0.807 851 A N 4.614 127.468 122.820 0.057 0.000 1.917 851 A HA -0.226 4.094 4.320 -0.001 0.000 0.219 851 A C 2.150 179.776 177.584 0.069 0.000 1.182 851 A CA 2.277 54.362 52.037 0.080 0.000 0.633 851 A CB -1.593 17.441 19.000 0.056 0.000 0.819 851 A HN 0.554 nan 8.150 nan 0.000 0.448 852 A N -0.465 122.377 122.820 0.037 0.000 1.940 852 A HA -0.049 4.271 4.320 -0.001 0.000 0.219 852 A C 2.163 179.748 177.584 0.002 0.000 1.176 852 A CA 1.582 53.627 52.037 0.013 0.000 0.631 852 A CB -0.522 18.482 19.000 0.008 0.000 0.814 852 A HN 0.494 nan 8.150 nan 0.000 0.446 853 L N -2.690 118.547 121.223 0.023 0.000 2.131 853 L HA -0.093 4.247 4.340 -0.001 0.000 0.206 853 L C 2.551 179.427 176.870 0.011 0.000 1.087 853 L CA 1.190 56.034 54.840 0.008 0.000 0.767 853 L CB -0.537 41.533 42.059 0.018 0.000 0.917 853 L HN 0.513 nan 8.230 nan 0.000 0.441 854 Y N 1.083 121.351 120.300 -0.055 0.000 2.200 854 Y HA -0.296 4.253 4.550 -0.001 0.000 0.290 854 Y C 2.753 178.591 175.900 -0.103 0.000 1.137 854 Y CA 1.765 59.831 58.100 -0.056 0.000 1.163 854 Y CB -0.189 38.277 38.460 0.010 0.000 0.988 854 Y HN 0.144 nan 8.280 nan 0.000 0.518 855 Q N 0.150 119.886 119.800 -0.107 0.000 2.096 855 Q HA -0.197 4.143 4.340 -0.001 0.000 0.204 855 Q C 2.173 178.015 176.000 -0.264 0.000 0.982 855 Q CA 1.957 57.649 55.803 -0.185 0.000 0.850 855 Q CB -0.777 27.918 28.738 -0.073 0.000 0.901 855 Q HN 0.528 nan 8.270 nan 0.000 0.422 856 L N -0.380 120.712 121.223 -0.218 0.000 2.042 856 L HA -0.136 4.204 4.340 -0.001 0.000 0.210 856 L C 2.041 178.649 176.870 -0.437 0.000 1.076 856 L CA 1.885 56.581 54.840 -0.240 0.000 0.749 856 L CB -0.495 41.484 42.059 -0.134 0.000 0.893 856 L HN 0.377 nan 8.230 nan 0.000 0.432 857 M N -1.296 117.936 119.600 -0.613 0.000 2.065 857 M HA -0.272 4.207 4.480 -0.001 0.000 0.259 857 M C 2.211 177.654 176.300 -1.429 0.000 1.069 857 M CA 1.977 56.538 55.300 -1.232 0.000 1.110 857 M CB -0.591 31.244 32.600 -1.275 0.000 1.328 857 M HN 0.269 nan 8.290 nan 0.000 0.405 858 L N -0.175 120.509 121.223 -0.899 0.000 2.079 858 L HA -0.256 4.084 4.340 -0.001 0.000 0.210 858 L C 1.989 178.665 176.870 -0.324 0.000 1.081 858 L CA 1.041 55.593 54.840 -0.478 0.000 0.752 858 L CB -0.961 40.880 42.059 -0.363 0.000 0.896 858 L HN 0.311 nan 8.230 nan 0.000 0.433 859 D N -0.441 119.759 120.400 -0.334 0.000 2.117 859 D HA -0.145 4.494 4.640 -0.001 0.000 0.198 859 D C 2.258 178.426 176.300 -0.221 0.000 0.982 859 D CA 1.219 55.090 54.000 -0.215 0.000 0.828 859 D CB -0.405 40.286 40.800 -0.182 0.000 0.967 859 D HN 0.350 nan 8.370 nan 0.000 0.464 860 C N 0.271 119.346 119.300 -0.374 0.000 2.419 860 C HA -0.120 4.340 4.460 -0.001 0.000 0.281 860 C C 1.555 176.402 174.990 -0.237 0.000 1.336 860 C CA -0.025 58.794 59.018 -0.332 0.000 1.770 860 C CB -0.937 26.535 27.740 -0.447 0.000 1.929 860 C HN 0.437 nan 8.230 nan 0.000 0.509 861 W N 0.621 121.667 121.300 -0.425 0.000 3.305 861 W HA 0.298 4.958 4.660 -0.000 0.000 0.392 861 W C 0.513 176.970 176.519 -0.104 0.000 1.121 861 W CA -0.608 56.307 57.345 -0.717 0.000 1.909 861 W CB -1.137 27.769 29.460 -0.923 0.000 1.065 861 W HN 0.358 nan 8.180 nan 0.000 0.714 862 Q N 1.095 121.001 119.800 0.177 0.000 2.330 862 Q HA -0.061 4.278 4.340 -0.001 0.000 0.279 862 Q C 1.691 177.870 176.000 0.298 0.000 1.024 862 Q CA 0.422 56.334 55.803 0.182 0.000 0.900 862 Q CB 1.302 30.093 28.738 0.088 0.000 1.221 862 Q HN 0.250 nan 8.270 nan 0.000 0.396 863 K N 2.088 122.626 120.400 0.229 0.000 2.032 863 K HA -0.173 4.147 4.320 -0.001 0.000 0.209 863 K C 0.244 176.916 176.600 0.121 0.000 1.048 863 K CA 1.194 57.591 56.287 0.183 0.000 0.927 863 K CB 0.217 32.783 32.500 0.110 0.000 0.712 863 K HN 0.531 nan 8.250 nan 0.000 0.441 864 D N 0.744 121.199 120.400 0.093 0.000 2.338 864 D HA -0.024 4.616 4.640 -0.001 0.000 0.255 864 D C 0.976 177.320 176.300 0.074 0.000 1.237 864 D CA -0.100 53.939 54.000 0.064 0.000 0.883 864 D CB 0.823 41.650 40.800 0.044 0.000 1.087 864 D HN 0.291 nan 8.370 nan 0.000 0.485 865 R N 3.191 123.731 120.500 0.067 0.000 2.159 865 R HA -0.150 4.189 4.340 -0.001 0.000 0.237 865 R C 0.911 177.236 176.300 0.041 0.000 1.131 865 R CA 1.315 57.455 56.100 0.067 0.000 0.982 865 R CB -0.473 29.853 30.300 0.043 0.000 0.868 865 R HN 0.353 nan 8.270 nan 0.000 0.453 866 N N 0.442 119.160 118.700 0.030 0.000 2.453 866 N HA -0.064 4.675 4.740 -0.001 0.000 0.183 866 N C 0.662 176.178 175.510 0.009 0.000 1.041 866 N CA 0.785 53.846 53.050 0.017 0.000 0.900 866 N CB -0.016 38.481 38.487 0.016 0.000 0.961 866 N HN 0.333 nan 8.380 nan 0.000 0.443 867 N N 0.550 119.260 118.700 0.017 0.000 2.353 867 N HA 0.049 4.789 4.740 -0.001 0.000 0.185 867 N C -0.186 175.319 175.510 -0.008 0.000 1.098 867 N CA 0.231 53.285 53.050 0.006 0.000 0.872 867 N CB 0.370 38.865 38.487 0.014 0.000 0.970 867 N HN 0.206 nan 8.380 nan 0.000 0.467 868 R N 1.562 122.061 120.500 -0.003 0.000 2.594 868 R HA 0.207 4.547 4.340 -0.001 0.000 0.272 868 R C -2.047 174.206 176.300 -0.078 0.000 1.074 868 R CA -1.168 54.912 56.100 -0.034 0.000 1.105 868 R CB 0.031 30.329 30.300 -0.005 0.000 1.008 868 R HN 0.074 nan 8.270 nan 0.000 0.472 869 P HA 0.033 nan 4.420 nan 0.000 0.272 869 P C -0.893 176.289 177.300 -0.197 0.000 1.230 869 P CA -0.125 62.893 63.100 -0.137 0.000 0.788 869 P CB 0.631 32.242 31.700 -0.149 0.000 0.949 870 K N 1.114 121.422 120.400 -0.154 0.000 2.126 870 K HA 0.182 4.501 4.320 -0.001 0.000 0.257 870 K C 1.303 177.781 176.600 -0.203 0.000 1.007 870 K CA -0.434 55.754 56.287 -0.164 0.000 0.928 870 K CB -0.200 32.270 32.500 -0.051 0.000 1.013 870 K HN 0.318 nan 8.250 nan 0.000 0.473 871 F N 1.017 120.918 119.950 -0.081 0.000 2.161 871 F HA -0.197 4.329 4.527 -0.000 0.000 0.300 871 F C 2.390 178.123 175.800 -0.113 0.000 1.089 871 F CA 1.554 59.472 58.000 -0.136 0.000 1.282 871 F CB -0.200 38.725 39.000 -0.125 0.000 1.010 871 F HN 0.727 nan 8.300 nan 0.000 0.485 872 E N 0.007 120.268 120.200 0.101 0.000 2.118 872 E HA -0.265 4.085 4.350 -0.001 0.000 0.195 872 E C 2.074 178.680 176.600 0.010 0.000 0.992 872 E CA 1.461 57.891 56.400 0.051 0.000 0.804 872 E CB -0.085 29.641 29.700 0.044 0.000 0.741 872 E HN 0.537 nan 8.360 nan 0.000 0.458 873 Q N -0.035 119.753 119.800 -0.020 0.000 2.119 873 Q HA -0.114 4.225 4.340 -0.001 0.000 0.201 873 Q C 2.325 178.293 176.000 -0.054 0.000 0.972 873 Q CA 1.207 56.986 55.803 -0.039 0.000 0.847 873 Q CB -0.006 28.699 28.738 -0.056 0.000 0.903 873 Q HN 0.408 nan 8.270 nan 0.000 0.433 874 I N 0.042 120.560 120.570 -0.086 0.000 2.179 874 I HA -0.262 3.908 4.170 -0.001 0.000 0.242 874 I C 2.196 178.280 176.117 -0.055 0.000 1.088 874 I CA 0.854 62.091 61.300 -0.105 0.000 1.357 874 I CB -0.312 37.549 38.000 -0.231 0.000 1.051 874 I HN 0.032 nan 8.210 nan 0.000 0.409 875 V N 0.037 119.933 119.914 -0.030 0.000 2.287 875 V HA -0.328 3.791 4.120 -0.001 0.000 0.248 875 V C 2.628 178.721 176.094 -0.002 0.000 1.053 875 V CA 2.312 64.608 62.300 -0.005 0.000 1.027 875 V CB -0.700 31.131 31.823 0.013 0.000 0.646 875 V HN 0.483 nan 8.190 nan 0.000 0.447 876 S N -0.437 115.260 115.700 -0.005 0.000 2.368 876 S HA -0.169 4.300 4.470 -0.001 0.000 0.225 876 S C 1.927 176.523 174.600 -0.007 0.000 1.030 876 S CA 1.789 59.986 58.200 -0.005 0.000 0.999 876 S CB -0.394 62.802 63.200 -0.007 0.000 0.844 876 S HN 0.507 nan 8.310 nan 0.000 0.459 877 I N 1.171 121.732 120.570 -0.015 0.000 2.163 877 I HA -0.194 3.976 4.170 -0.001 0.000 0.243 877 I C 2.190 178.306 176.117 -0.003 0.000 1.085 877 I CA 1.221 62.512 61.300 -0.014 0.000 1.347 877 I CB -0.299 37.685 38.000 -0.026 0.000 1.044 877 I HN 0.319 nan 8.210 nan 0.000 0.408 878 L N -0.142 121.083 121.223 0.004 0.000 2.109 878 L HA -0.188 4.152 4.340 -0.001 0.000 0.207 878 L C 2.088 178.964 176.870 0.011 0.000 1.086 878 L CA 0.989 55.838 54.840 0.016 0.000 0.760 878 L CB -0.681 41.399 42.059 0.035 0.000 0.910 878 L HN 0.226 nan 8.230 nan 0.000 0.437 879 D N 0.472 120.876 120.400 0.007 0.000 2.144 879 D HA -0.169 4.471 4.640 -0.001 0.000 0.199 879 D C 2.180 178.482 176.300 0.003 0.000 0.984 879 D CA 1.161 55.163 54.000 0.005 0.000 0.834 879 D CB -0.004 40.799 40.800 0.004 0.000 0.955 879 D HN 0.252 nan 8.370 nan 0.000 0.465 880 K N 0.086 120.487 120.400 0.002 0.000 2.097 880 K HA -0.043 4.276 4.320 -0.001 0.000 0.206 880 K C 2.282 178.883 176.600 0.003 0.000 1.049 880 K CA 0.544 56.832 56.287 0.001 0.000 0.933 880 K CB -0.079 32.420 32.500 -0.001 0.000 0.717 880 K HN 0.161 nan 8.250 nan 0.000 0.442 881 L N 0.641 121.867 121.223 0.004 0.000 2.093 881 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 881 L C 2.285 179.159 176.870 0.007 0.000 1.085 881 L CA 1.010 55.854 54.840 0.007 0.000 0.755 881 L CB -0.389 41.675 42.059 0.009 0.000 0.904 881 L HN 0.157 nan 8.230 nan 0.000 0.435 882 I N -0.262 120.312 120.570 0.007 0.000 2.286 882 I HA -0.268 3.901 4.170 -0.001 0.000 0.248 882 I C 2.762 178.882 176.117 0.005 0.000 1.115 882 I CA 0.972 62.276 61.300 0.006 0.000 1.392 882 I CB -0.197 37.806 38.000 0.004 0.000 1.065 882 I HN 0.206 nan 8.210 nan 0.000 0.418 883 R N 1.477 121.979 120.500 0.004 0.000 2.148 883 R HA -0.078 4.262 4.340 -0.001 0.000 0.223 883 R C 0.574 176.876 176.300 0.004 0.000 1.088 883 R CA 1.218 57.319 56.100 0.003 0.000 0.985 883 R CB -0.239 30.062 30.300 0.002 0.000 0.880 883 R HN 0.235 nan 8.270 nan 0.000 0.451 884 N N -0.010 118.693 118.700 0.005 0.000 2.790 884 N HA 0.247 4.987 4.740 -0.001 0.000 0.256 884 N C -2.235 173.279 175.510 0.007 0.000 1.409 884 N CA -1.959 51.095 53.050 0.005 0.000 0.799 884 N CB 1.561 40.050 38.487 0.004 0.000 1.170 884 N HN -0.075 nan 8.380 nan 0.000 0.507 885 P HA -0.068 nan 4.420 nan 0.000 0.219 885 P C 1.391 178.698 177.300 0.012 0.000 1.146 885 P CA 0.878 63.985 63.100 0.011 0.000 0.808 885 P CB 0.143 31.851 31.700 0.013 0.000 0.779 886 G N 1.041 109.847 108.800 0.010 0.000 2.450 886 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.220 886 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.220 886 G C 1.790 176.697 174.900 0.010 0.000 1.130 886 G CA 1.413 46.519 45.100 0.010 0.000 0.760 886 G HN 0.446 nan 8.290 nan 0.000 0.557 887 S N 0.820 116.526 115.700 0.010 0.000 2.387 887 S HA -0.105 4.365 4.470 -0.001 0.000 0.230 887 S C 2.211 176.819 174.600 0.013 0.000 1.035 887 S CA 1.315 59.521 58.200 0.010 0.000 1.014 887 S CB -0.460 62.745 63.200 0.008 0.000 0.836 887 S HN 0.311 nan 8.310 nan 0.000 0.466 888 L N 1.043 122.275 121.223 0.014 0.000 2.549 888 L HA 0.108 4.448 4.340 -0.001 0.000 0.229 888 L C 2.644 179.525 176.870 0.018 0.000 1.158 888 L CA 0.930 55.780 54.840 0.017 0.000 0.842 888 L CB -0.432 41.639 42.059 0.019 0.000 0.952 888 L HN 0.361 nan 8.230 nan 0.000 0.452 889 K N 0.747 121.156 120.400 0.016 0.000 2.283 889 K HA -0.081 4.238 4.320 -0.001 0.000 0.202 889 K C 0.413 177.021 176.600 0.014 0.000 1.048 889 K CA 0.480 56.776 56.287 0.014 0.000 0.948 889 K CB 0.200 32.707 32.500 0.012 0.000 0.742 889 K HN 0.110 nan 8.250 nan 0.000 0.458 890 I N 2.670 123.249 120.570 0.015 0.000 2.379 890 I HA 0.060 4.229 4.170 -0.001 0.000 0.290 890 I C -0.081 176.048 176.117 0.020 0.000 1.063 890 I CA -0.118 61.192 61.300 0.017 0.000 1.351 890 I CB 0.727 38.737 38.000 0.017 0.000 1.410 890 I HN -0.008 nan 8.210 nan 0.000 0.505 891 I N 5.124 125.704 120.570 0.017 0.000 2.707 891 I HA 0.533 4.703 4.170 -0.001 0.000 0.309 891 I C 0.501 176.626 176.117 0.014 0.000 1.001 891 I CA -0.566 60.743 61.300 0.015 0.000 1.129 891 I CB 1.763 39.767 38.000 0.007 0.000 1.308 891 I HN 0.562 nan 8.210 nan 0.000 0.466 892 T N 0.342 114.899 114.554 0.005 0.000 2.924 892 T HA 0.855 5.205 4.350 -0.001 0.000 0.291 892 T C -0.294 174.372 174.700 -0.057 0.000 1.045 892 T CA -0.666 61.428 62.100 -0.011 0.000 1.015 892 T CB 2.098 70.974 68.868 0.012 0.000 1.103 892 T HN 0.791 nan 8.240 nan 0.000 0.496 893 S N -0.481 115.186 115.700 -0.055 0.000 2.643 893 S HA 0.804 5.274 4.470 -0.001 0.000 0.270 893 S C -0.908 173.665 174.600 -0.045 0.000 1.166 893 S CA -0.625 57.538 58.200 -0.062 0.000 0.815 893 S CB 1.231 64.412 63.200 -0.031 0.000 1.139 893 S HN 1.912 nan 8.310 nan 0.000 0.472 894 A N -0.359 122.444 122.820 -0.029 0.000 3.368 894 A HA 0.781 5.101 4.320 -0.001 0.000 0.211 894 A C 0.844 178.435 177.584 0.012 0.000 1.004 894 A CA 0.150 52.187 52.037 0.000 0.000 1.059 894 A CB -0.492 18.515 19.000 0.011 0.000 1.298 894 A HN 1.657 nan 8.150 nan 0.000 0.613 895 A N -0.006 122.817 122.820 0.005 0.000 2.015 895 A HA 0.311 4.630 4.320 -0.001 0.000 0.219 895 A C 1.815 179.404 177.584 0.009 0.000 1.163 895 A CA 1.788 53.828 52.037 0.005 0.000 0.646 895 A CB -0.117 18.883 19.000 -0.001 0.000 0.806 895 A HN 1.620 nan 8.150 nan 0.000 0.448 896 A N 0.153 122.981 122.820 0.014 0.000 2.415 896 A HA 0.309 4.629 4.320 -0.001 0.000 0.248 896 A C 0.938 178.537 177.584 0.025 0.000 1.299 896 A CA -0.264 51.783 52.037 0.016 0.000 0.899 896 A CB -0.402 18.606 19.000 0.014 0.000 0.997 896 A HN 0.653 nan 8.150 nan 0.000 0.506 897 R N 0.145 120.665 120.500 0.034 0.000 2.594 897 R HA 0.327 4.667 4.340 -0.001 0.000 0.272 897 R C -1.648 174.683 176.300 0.052 0.000 1.074 897 R CA -0.705 55.426 56.100 0.052 0.000 1.105 897 R CB 0.081 30.424 30.300 0.071 0.000 1.008 897 R HN 0.023 nan 8.270 nan 0.000 0.472 898 P HA -0.064 nan 4.420 nan 0.000 0.223 898 P C -0.314 177.020 177.300 0.058 0.000 1.151 898 P CA 0.688 63.824 63.100 0.060 0.000 0.787 898 P CB 0.276 32.021 31.700 0.076 0.000 0.788 899 S N -2.044 113.707 115.700 0.084 0.000 2.661 899 S HA 0.341 4.811 4.470 -0.001 0.000 0.285 899 S C 0.730 175.370 174.600 0.067 0.000 1.138 899 S CA -0.710 57.526 58.200 0.060 0.000 0.855 899 S CB 1.316 64.554 63.200 0.063 0.000 1.136 899 S HN -0.251 nan 8.310 nan 0.000 0.484 900 N N 0.284 118.999 118.700 0.025 0.000 2.106 900 N HA 0.089 4.828 4.740 -0.001 0.000 0.188 900 N C 0.281 175.906 175.510 0.193 0.000 1.029 900 N CA 0.976 54.040 53.050 0.023 0.000 0.848 900 N CB -0.739 37.660 38.487 -0.146 0.000 1.007 900 N HN 0.663 nan 8.380 nan 0.000 0.423 901 L N 0.795 122.152 121.223 0.224 0.000 2.436 901 L HA 0.212 4.552 4.340 -0.001 0.000 0.265 901 L C -0.120 176.971 176.870 0.368 0.000 1.168 901 L CA -0.759 54.258 54.840 0.294 0.000 0.815 901 L CB 0.817 43.034 42.059 0.264 0.000 1.109 901 L HN 0.090 nan 8.230 nan 0.000 0.462 902 L N 2.986 124.411 121.223 0.337 0.000 2.296 902 L HA 0.400 4.740 4.340 -0.001 0.000 0.286 902 L C -0.574 176.387 176.870 0.152 0.000 1.023 902 L CA -0.441 54.556 54.840 0.262 0.000 0.812 902 L CB 1.473 43.675 42.059 0.237 0.000 1.223 902 L HN 0.359 nan 8.230 nan 0.000 0.421 903 L N 4.809 126.000 121.223 -0.054 0.000 2.433 903 L HA 0.268 4.608 4.340 -0.001 0.000 0.275 903 L C -0.511 176.283 176.870 -0.126 0.000 1.128 903 L CA 0.385 54.994 54.840 -0.384 0.000 0.875 903 L CB 0.187 41.929 42.059 -0.529 0.000 1.171 903 L HN 0.666 nan 8.230 nan 0.000 0.463 904 D N 3.309 123.655 120.400 -0.090 0.000 2.347 904 D HA 0.095 4.735 4.640 -0.001 0.000 0.235 904 D C 0.999 177.282 176.300 -0.029 0.000 1.149 904 D CA -0.138 53.856 54.000 -0.011 0.000 0.850 904 D CB 1.130 41.953 40.800 0.040 0.000 1.061 904 D HN 0.697 nan 8.370 nan 0.000 0.487 905 Q N 2.481 122.271 119.800 -0.016 0.000 2.061 905 Q HA -0.133 4.207 4.340 -0.001 0.000 0.204 905 Q C 0.706 176.701 176.000 -0.010 0.000 0.984 905 Q CA 0.696 56.488 55.803 -0.018 0.000 0.846 905 Q CB -0.306 28.429 28.738 -0.006 0.000 0.902 905 Q HN 0.333 nan 8.270 nan 0.000 0.421 906 S N 0.000 115.700 115.700 0.000 0.000 2.498 906 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 906 S CA 0.000 58.203 58.200 0.005 0.000 1.107 906 S CB 0.000 63.201 63.200 0.002 0.000 0.593 906 S HN 0.000 nan 8.310 nan 0.000 0.517