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 3dpt_1_B DATA FIRST_RESID 629 DATA SEQUENCE APSWIKVKEK LVEATTAQRY LNRTEVEKIC NDSGITDPGE RKTLLGYLNN DATA SEQUENCE LGIVLYFEAL DLSEIYVLDP HWVTIGVYRI INSSKTKNGH LNTSALGYIL DATA SEQUENCE NEEXXXXXXX XXXXXXKFTY TLLEQRYLLD IMKQFELCYD EGKGLFIIPS DATA SEQUENCE NLPTQIDNEP EITEGEPLRF IMKYDYLPST IIPRLMIAMQ HQILDRMQWR DATA SEQUENCE YGMVLKSQDH EGALAKVVAE TKDSTITIAI QGEPRCKREY LSIIWYEIKK DATA SEQUENCE INANFTNLDV KEFIPLPGHP DELVEYKELL GLEKMGRDEY VSGKLEKVFS DATA SEQUENCE VSKMLDSVIS KE 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 629 A HA 0.000 nan 4.320 nan 0.000 0.244 629 A C 0.000 177.583 177.584 -0.002 0.000 1.274 629 A CA 0.000 51.940 52.037 -0.161 0.000 0.836 629 A CB 0.000 18.749 19.000 -0.418 0.000 0.831 630 P HA -0.190 nan 4.420 nan 0.000 0.215 630 P C 1.750 179.101 177.300 0.086 0.000 1.153 630 P CA 2.171 65.297 63.100 0.044 0.000 0.853 630 P CB 0.046 31.761 31.700 0.026 0.000 0.788 631 S N -1.647 114.135 115.700 0.137 0.000 2.355 631 S HA -0.154 4.315 4.470 -0.001 0.000 0.222 631 S C 1.960 176.663 174.600 0.172 0.000 1.031 631 S CA 0.597 58.883 58.200 0.142 0.000 0.993 631 S CB -1.598 61.695 63.200 0.155 0.000 0.859 631 S HN 0.074 nan 8.310 nan 0.000 0.453 632 W N 2.228 123.490 121.300 -0.062 0.000 2.338 632 W HA 0.043 4.703 4.660 -0.001 0.000 0.304 632 W C 3.131 179.614 176.519 -0.060 0.000 1.212 632 W CA 0.946 58.242 57.345 -0.082 0.000 1.264 632 W CB -1.310 28.073 29.460 -0.128 0.000 1.142 632 W HN 0.392 nan 8.180 nan 0.000 0.512 633 I N 0.950 121.634 120.570 0.191 0.000 2.163 633 I HA -0.262 3.908 4.170 -0.001 0.000 0.243 633 I C 2.247 178.403 176.117 0.064 0.000 1.085 633 I CA 3.897 65.258 61.300 0.103 0.000 1.347 633 I CB -1.934 36.106 38.000 0.067 0.000 1.044 633 I HN 0.167 nan 8.210 nan 0.000 0.408 634 K N 0.049 120.481 120.400 0.052 0.000 1.985 634 K HA -0.093 4.226 4.320 -0.001 0.000 0.210 634 K C 2.322 178.927 176.600 0.007 0.000 1.047 634 K CA 1.852 58.154 56.287 0.025 0.000 0.932 634 K CB -1.733 30.779 32.500 0.020 0.000 0.716 634 K HN 0.692 nan 8.250 nan 0.000 0.439 635 V N 1.629 121.537 119.914 -0.010 0.000 2.278 635 V HA -0.341 3.779 4.120 -0.001 0.000 0.251 635 V C 2.638 178.709 176.094 -0.037 0.000 1.062 635 V CA 2.668 64.939 62.300 -0.047 0.000 1.038 635 V CB -0.844 30.911 31.823 -0.114 0.000 0.646 635 V HN 0.723 nan 8.190 nan 0.000 0.447 636 K N -0.036 120.356 120.400 -0.014 0.000 2.000 636 K HA -0.308 4.011 4.320 -0.001 0.000 0.218 636 K C 2.489 179.094 176.600 0.009 0.000 1.053 636 K CA 2.761 59.053 56.287 0.009 0.000 0.946 636 K CB -1.055 31.476 32.500 0.051 0.000 0.723 636 K HN 0.804 nan 8.250 nan 0.000 0.446 637 E N 0.166 120.375 120.200 0.014 0.000 2.049 637 E HA -0.236 4.114 4.350 -0.001 0.000 0.198 637 E C 2.315 178.914 176.600 -0.001 0.000 1.007 637 E CA 2.889 59.295 56.400 0.010 0.000 0.809 637 E CB -1.432 28.275 29.700 0.012 0.000 0.749 637 E HN 0.802 nan 8.360 nan 0.000 0.450 638 K N -0.174 120.221 120.400 -0.007 0.000 2.057 638 K HA 0.234 4.554 4.320 -0.001 0.000 0.207 638 K C 2.785 179.373 176.600 -0.020 0.000 1.049 638 K CA 2.676 58.954 56.287 -0.015 0.000 0.931 638 K CB -1.724 30.764 32.500 -0.019 0.000 0.714 638 K HN 1.139 nan 8.250 nan 0.000 0.440 639 L N 0.247 121.455 121.223 -0.024 0.000 2.072 639 L HA 0.091 4.431 4.340 -0.001 0.000 0.205 639 L C 2.877 179.738 176.870 -0.015 0.000 1.079 639 L CA 2.114 56.937 54.840 -0.027 0.000 0.752 639 L CB -1.306 40.726 42.059 -0.045 0.000 0.906 639 L HN 0.328 nan 8.230 nan 0.000 0.436 640 V N 0.561 120.473 119.914 -0.004 0.000 2.287 640 V HA -0.284 3.836 4.120 -0.001 0.000 0.248 640 V C 3.244 179.339 176.094 0.003 0.000 1.053 640 V CA 2.617 64.922 62.300 0.008 0.000 1.027 640 V CB -1.128 30.704 31.823 0.015 0.000 0.646 640 V HN 0.838 nan 8.190 nan 0.000 0.447 641 E N -0.018 120.180 120.200 -0.004 0.000 2.058 641 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 641 E C 2.212 178.800 176.600 -0.021 0.000 0.997 641 E CA 1.942 58.336 56.400 -0.009 0.000 0.801 641 E CB -0.986 28.708 29.700 -0.010 0.000 0.746 641 E HN 0.719 nan 8.360 nan 0.000 0.450 642 A N 1.045 123.849 122.820 -0.027 0.000 1.969 642 A HA -0.072 4.248 4.320 -0.001 0.000 0.218 642 A C 2.744 180.291 177.584 -0.061 0.000 1.169 642 A CA 2.748 54.759 52.037 -0.044 0.000 0.635 642 A CB -0.910 18.066 19.000 -0.040 0.000 0.810 642 A HN 0.668 nan 8.150 nan 0.000 0.445 643 T N -2.262 112.268 114.554 -0.040 0.000 2.904 643 T HA -0.129 4.221 4.350 -0.001 0.000 0.267 643 T C 1.771 176.439 174.700 -0.054 0.000 1.059 643 T CA 1.943 64.017 62.100 -0.043 0.000 1.137 643 T CB -1.029 67.843 68.868 0.006 0.000 0.879 643 T HN 0.603 nan 8.240 nan 0.000 0.467 644 T N -0.846 113.696 114.554 -0.020 0.000 3.067 644 T HA 0.518 4.868 4.350 -0.001 0.000 0.257 644 T C 2.118 176.805 174.700 -0.021 0.000 1.105 644 T CA 0.416 62.520 62.100 0.007 0.000 1.104 644 T CB -0.324 68.568 68.868 0.041 0.000 0.925 644 T HN 0.463 nan 8.240 nan 0.000 0.498 645 A N 1.763 124.551 122.820 -0.054 0.000 1.831 645 A HA 0.190 4.509 4.320 -0.001 0.000 0.213 645 A C 1.593 179.100 177.584 -0.129 0.000 1.223 645 A CA 0.432 52.428 52.037 -0.069 0.000 0.604 645 A CB -0.570 18.392 19.000 -0.064 0.000 0.878 645 A HN 0.590 nan 8.150 nan 0.000 0.450 646 Q N -1.380 118.309 119.800 -0.185 0.000 2.397 646 Q HA 0.311 4.650 4.340 -0.001 0.000 0.193 646 Q C 1.106 176.858 176.000 -0.413 0.000 1.083 646 Q CA -0.296 55.316 55.803 -0.318 0.000 1.108 646 Q CB 0.319 28.844 28.738 -0.355 0.000 1.172 646 Q HN 0.432 nan 8.270 nan 0.000 0.617 647 R N -0.959 119.113 120.500 -0.714 0.000 2.189 647 R HA 0.066 4.406 4.340 -0.001 0.000 0.203 647 R C -0.270 175.670 176.300 -0.600 0.000 1.012 647 R CA 0.619 56.197 56.100 -0.870 0.000 1.015 647 R CB 0.374 29.805 30.300 -1.449 0.000 0.938 647 R HN 0.515 nan 8.270 nan 0.000 0.472 648 Y N -2.490 117.554 120.300 -0.427 0.000 2.788 648 Y HA 0.581 5.131 4.550 -0.001 0.000 0.335 648 Y C -1.412 174.386 175.900 -0.171 0.000 1.287 648 Y CA -1.756 56.184 58.100 -0.266 0.000 1.068 648 Y CB 0.901 39.174 38.460 -0.312 0.000 1.340 648 Y HN -0.319 nan 8.280 nan 0.000 0.449 649 L N 1.578 122.904 121.223 0.171 0.000 2.327 649 L HA 0.618 4.957 4.340 -0.001 0.000 0.258 649 L C -1.224 175.768 176.870 0.203 0.000 1.024 649 L CA -1.105 53.803 54.840 0.112 0.000 0.825 649 L CB 2.406 44.501 42.059 0.060 0.000 1.386 649 L HN 0.862 nan 8.230 nan 0.000 0.417 650 N N -1.071 117.714 118.700 0.143 0.000 2.384 650 N HA 0.452 5.192 4.740 -0.001 0.000 0.301 650 N C 0.344 175.909 175.510 0.091 0.000 1.133 650 N CA -0.979 52.149 53.050 0.129 0.000 0.853 650 N CB 1.309 39.832 38.487 0.059 0.000 1.241 650 N HN 0.430 nan 8.380 nan 0.000 0.502 651 R N -0.346 120.116 120.500 -0.063 0.000 2.189 651 R HA -0.250 4.089 4.340 -0.001 0.000 0.252 651 R C 1.113 177.375 176.300 -0.062 0.000 1.134 651 R CA 2.974 58.932 56.100 -0.238 0.000 0.954 651 R CB -1.077 28.959 30.300 -0.439 0.000 0.890 651 R HN 0.814 nan 8.270 nan 0.000 0.443 652 T N 0.067 114.591 114.554 -0.050 0.000 2.684 652 T HA -0.159 4.191 4.350 -0.001 0.000 0.267 652 T C 1.589 176.285 174.700 -0.008 0.000 1.036 652 T CA 1.517 63.599 62.100 -0.029 0.000 1.148 652 T CB -0.266 68.585 68.868 -0.028 0.000 0.863 652 T HN 0.425 nan 8.240 nan 0.000 0.436 653 E N 0.430 120.634 120.200 0.006 0.000 2.110 653 E HA -0.094 4.256 4.350 -0.001 0.000 0.193 653 E C 2.389 178.999 176.600 0.017 0.000 0.988 653 E CA 0.966 57.370 56.400 0.006 0.000 0.804 653 E CB -0.241 29.462 29.700 0.005 0.000 0.745 653 E HN 0.284 nan 8.360 nan 0.000 0.458 654 V N 0.976 120.923 119.914 0.056 0.000 2.283 654 V HA -0.219 3.901 4.120 -0.001 0.000 0.243 654 V C 2.304 178.417 176.094 0.031 0.000 1.039 654 V CA 1.831 64.172 62.300 0.068 0.000 1.016 654 V CB -0.475 31.466 31.823 0.197 0.000 0.650 654 V HN 0.163 nan 8.190 nan 0.000 0.449 655 E N -0.063 120.156 120.200 0.032 0.000 2.070 655 E HA -0.302 4.047 4.350 -0.001 0.000 0.197 655 E C 2.554 179.146 176.600 -0.014 0.000 1.004 655 E CA 1.912 58.313 56.400 0.002 0.000 0.805 655 E CB -0.820 28.873 29.700 -0.013 0.000 0.744 655 E HN 0.861 nan 8.360 nan 0.000 0.451 656 K N 0.168 120.561 120.400 -0.012 0.000 2.097 656 K HA 0.007 4.327 4.320 -0.001 0.000 0.206 656 K C 2.325 178.913 176.600 -0.020 0.000 1.049 656 K CA 1.680 57.957 56.287 -0.016 0.000 0.933 656 K CB -1.597 30.894 32.500 -0.015 0.000 0.717 656 K HN 0.512 nan 8.250 nan 0.000 0.442 657 I N 1.041 121.599 120.570 -0.021 0.000 2.315 657 I HA -0.167 4.003 4.170 -0.001 0.000 0.248 657 I C 2.848 178.941 176.117 -0.041 0.000 1.117 657 I CA 2.068 63.350 61.300 -0.029 0.000 1.404 657 I CB -1.771 36.211 38.000 -0.030 0.000 1.071 657 I HN 0.827 nan 8.210 nan 0.000 0.419 658 C N -1.067 118.202 119.300 -0.052 0.000 2.590 658 C HA 0.117 4.576 4.460 -0.001 0.000 0.272 658 C C 2.348 177.305 174.990 -0.054 0.000 1.338 658 C CA 0.711 59.685 59.018 -0.074 0.000 1.746 658 C CB -2.076 25.594 27.740 -0.117 0.000 2.020 658 C HN 0.700 nan 8.230 nan 0.000 0.531 659 N N 1.700 120.377 118.700 -0.038 0.000 2.300 659 N HA -0.111 4.629 4.740 -0.001 0.000 0.179 659 N C 1.192 176.690 175.510 -0.020 0.000 1.016 659 N CA 1.164 54.198 53.050 -0.026 0.000 0.876 659 N CB -0.178 38.297 38.487 -0.021 0.000 0.979 659 N HN 0.482 nan 8.380 nan 0.000 0.432 660 D N 0.358 120.746 120.400 -0.020 0.000 2.123 660 D HA -0.101 4.539 4.640 -0.001 0.000 0.196 660 D C 1.591 177.883 176.300 -0.013 0.000 0.992 660 D CA 1.094 55.084 54.000 -0.016 0.000 0.833 660 D CB -0.103 40.687 40.800 -0.017 0.000 0.954 660 D HN 0.050 nan 8.370 nan 0.000 0.455 661 S N -1.792 113.897 115.700 -0.018 0.000 2.593 661 S HA 0.243 4.713 4.470 -0.001 0.000 0.217 661 S C 1.309 175.907 174.600 -0.004 0.000 0.966 661 S CA 0.909 59.102 58.200 -0.011 0.000 0.914 661 S CB 0.420 63.609 63.200 -0.019 0.000 0.776 661 S HN 0.480 nan 8.310 nan 0.000 0.523 662 G N 0.980 109.774 108.800 -0.009 0.000 2.697 662 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.200 662 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.200 662 G C 0.079 174.976 174.900 -0.006 0.000 1.106 662 G CA -0.315 44.785 45.100 0.001 0.000 0.748 662 G HN 0.426 nan 8.290 nan 0.000 0.503 663 I N 3.553 124.108 120.570 -0.024 0.000 2.769 663 I HA 0.183 4.352 4.170 -0.001 0.000 0.285 663 I C 1.899 177.989 176.117 -0.045 0.000 1.173 663 I CA 1.259 62.532 61.300 -0.046 0.000 1.389 663 I CB 0.808 38.727 38.000 -0.135 0.000 1.404 663 I HN 0.525 nan 8.210 nan 0.000 0.544 664 T N -0.036 114.504 114.554 -0.023 0.000 3.114 664 T HA 0.084 4.434 4.350 -0.001 0.000 0.240 664 T C 0.888 175.579 174.700 -0.014 0.000 0.983 664 T CA 0.368 62.457 62.100 -0.018 0.000 1.151 664 T CB -0.619 68.245 68.868 -0.007 0.000 0.974 664 T HN 0.554 nan 8.240 nan 0.000 0.442 665 D N 3.871 124.269 120.400 -0.004 0.000 2.502 665 D HA 0.295 4.934 4.640 -0.001 0.000 0.249 665 D C -1.298 175.001 176.300 -0.002 0.000 1.188 665 D CA -1.030 52.972 54.000 0.004 0.000 0.890 665 D CB -0.496 40.314 40.800 0.016 0.000 1.140 665 D HN 0.266 nan 8.370 nan 0.000 0.505 666 P HA -0.118 nan 4.420 nan 0.000 0.218 666 P C 2.045 179.351 177.300 0.011 0.000 1.146 666 P CA 1.549 64.653 63.100 0.007 0.000 0.813 666 P CB 0.186 31.898 31.700 0.020 0.000 0.778 667 G N 0.041 108.852 108.800 0.019 0.000 2.459 667 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.217 667 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.217 667 G C 1.556 176.464 174.900 0.013 0.000 1.183 667 G CA 0.657 45.774 45.100 0.028 0.000 0.776 667 G HN 0.242 nan 8.290 nan 0.000 0.552 668 E N 0.178 120.381 120.200 0.006 0.000 2.049 668 E HA -0.177 4.173 4.350 -0.001 0.000 0.198 668 E C 2.792 179.289 176.600 -0.171 0.000 1.007 668 E CA 0.926 57.307 56.400 -0.030 0.000 0.809 668 E CB -0.137 29.563 29.700 -0.000 0.000 0.749 668 E HN 0.339 nan 8.360 nan 0.000 0.450 669 R N 0.122 120.535 120.500 -0.147 0.000 2.112 669 R HA -0.229 4.110 4.340 -0.001 0.000 0.242 669 R C 2.696 178.874 176.300 -0.204 0.000 1.137 669 R CA 2.506 58.496 56.100 -0.185 0.000 0.944 669 R CB -0.561 29.685 30.300 -0.090 0.000 0.857 669 R HN 0.092 nan 8.270 nan 0.000 0.435 670 K N 0.483 120.825 120.400 -0.097 0.000 2.097 670 K HA -0.119 4.201 4.320 -0.001 0.000 0.205 670 K C 2.077 178.644 176.600 -0.056 0.000 1.050 670 K CA 1.955 58.212 56.287 -0.050 0.000 0.938 670 K CB -1.457 31.081 32.500 0.064 0.000 0.718 670 K HN 0.602 nan 8.250 nan 0.000 0.442 671 T N -0.609 113.919 114.554 -0.043 0.000 2.904 671 T HA -0.052 4.298 4.350 -0.001 0.000 0.267 671 T C 2.010 176.682 174.700 -0.046 0.000 1.059 671 T CA 1.205 63.321 62.100 0.027 0.000 1.137 671 T CB -0.216 68.724 68.868 0.120 0.000 0.879 671 T HN 0.278 nan 8.240 nan 0.000 0.467 672 L N 0.693 121.699 121.223 -0.362 0.000 2.056 672 L HA 0.251 4.590 4.340 -0.001 0.000 0.207 672 L C 2.271 178.970 176.870 -0.285 0.000 1.078 672 L CA 1.423 55.893 54.840 -0.616 0.000 0.749 672 L CB -0.695 40.702 42.059 -1.103 0.000 0.901 672 L HN 0.238 nan 8.230 nan 0.000 0.433 673 L N -0.449 120.560 121.223 -0.357 0.000 2.056 673 L HA -0.053 4.286 4.340 -0.001 0.000 0.207 673 L C 2.577 179.308 176.870 -0.232 0.000 1.078 673 L CA 1.196 55.753 54.840 -0.473 0.000 0.749 673 L CB -1.409 40.009 42.059 -1.068 0.000 0.901 673 L HN 0.462 nan 8.230 nan 0.000 0.433 674 G N -1.042 107.730 108.800 -0.047 0.000 2.422 674 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.218 674 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.218 674 G C 1.507 176.493 174.900 0.144 0.000 1.146 674 G CA 0.775 45.978 45.100 0.171 0.000 0.769 674 G HN 0.364 nan 8.290 nan 0.000 0.547 675 Y N 1.035 121.348 120.300 0.023 0.000 2.128 675 Y HA -0.109 4.440 4.550 -0.001 0.000 0.284 675 Y C 2.573 178.498 175.900 0.043 0.000 1.154 675 Y CA 1.588 59.725 58.100 0.063 0.000 1.149 675 Y CB -0.159 38.382 38.460 0.134 0.000 0.976 675 Y HN 0.110 nan 8.280 nan 0.000 0.505 676 L N 0.124 121.498 121.223 0.253 0.000 2.141 676 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 676 L C 2.230 179.121 176.870 0.035 0.000 1.094 676 L CA 1.377 56.300 54.840 0.138 0.000 0.763 676 L CB -0.682 41.431 42.059 0.090 0.000 0.908 676 L HN 0.300 nan 8.230 nan 0.000 0.437 677 N N 0.543 119.260 118.700 0.028 0.000 2.069 677 N HA -0.203 4.537 4.740 -0.001 0.000 0.191 677 N C 1.628 177.139 175.510 0.001 0.000 1.031 677 N CA 1.549 54.604 53.050 0.008 0.000 0.852 677 N CB -0.054 38.451 38.487 0.030 0.000 1.018 677 N HN 0.216 nan 8.380 nan 0.000 0.423 678 N N 0.024 118.714 118.700 -0.017 0.000 2.084 678 N HA -0.130 4.609 4.740 -0.001 0.000 0.190 678 N C 1.599 177.072 175.510 -0.063 0.000 1.030 678 N CA 1.495 54.520 53.050 -0.042 0.000 0.849 678 N CB -0.982 37.452 38.487 -0.088 0.000 1.012 678 N HN 0.347 nan 8.380 nan 0.000 0.423 679 L N 0.588 121.743 121.223 -0.114 0.000 2.711 679 L HA 0.338 4.677 4.340 -0.001 0.000 0.242 679 L C 1.834 178.695 176.870 -0.016 0.000 1.153 679 L CA 1.116 55.904 54.840 -0.088 0.000 0.898 679 L CB -1.867 40.119 42.059 -0.120 0.000 1.044 679 L HN 0.379 nan 8.230 nan 0.000 0.437 680 G N -0.703 108.098 108.800 0.002 0.000 2.205 680 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.269 680 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.269 680 G C 1.144 176.067 174.900 0.038 0.000 0.977 680 G CA 1.093 46.209 45.100 0.028 0.000 0.652 680 G HN 0.624 nan 8.290 nan 0.000 0.539 681 I N -0.893 119.698 120.570 0.035 0.000 2.142 681 I HA 0.036 4.206 4.170 -0.001 0.000 0.240 681 I C 1.135 177.281 176.117 0.048 0.000 1.078 681 I CA 1.384 62.711 61.300 0.045 0.000 1.343 681 I CB -0.100 37.933 38.000 0.056 0.000 1.046 681 I HN 0.128 nan 8.210 nan 0.000 0.405 682 V N 1.119 121.054 119.914 0.036 0.000 2.808 682 V HA 0.355 4.475 4.120 -0.001 0.000 0.308 682 V C -0.571 175.526 176.094 0.005 0.000 1.099 682 V CA -0.705 61.613 62.300 0.029 0.000 0.920 682 V CB 2.584 34.412 31.823 0.008 0.000 1.014 682 V HN 0.024 nan 8.190 nan 0.000 0.425 683 L N 4.748 125.976 121.223 0.008 0.000 2.312 683 L HA 0.538 4.878 4.340 -0.001 0.000 0.281 683 L C -1.203 175.567 176.870 -0.167 0.000 1.070 683 L CA -0.404 54.367 54.840 -0.115 0.000 0.805 683 L CB 1.016 43.049 42.059 -0.044 0.000 1.174 683 L HN 0.724 nan 8.230 nan 0.000 0.434 684 Y N 4.089 124.035 120.300 -0.590 0.000 2.298 684 Y HA 0.405 4.955 4.550 -0.001 0.000 0.322 684 Y C -1.651 173.935 175.900 -0.524 0.000 1.138 684 Y CA -1.166 56.656 58.100 -0.462 0.000 1.127 684 Y CB 0.917 39.189 38.460 -0.313 0.000 1.178 684 Y HN 0.299 nan 8.280 nan 0.000 0.428 685 F N 5.421 125.156 119.950 -0.358 0.000 2.325 685 F HA 0.376 4.903 4.527 -0.001 0.000 0.369 685 F C 1.174 176.692 175.800 -0.470 0.000 1.095 685 F CA -0.611 57.200 58.000 -0.315 0.000 1.082 685 F CB 1.591 40.540 39.000 -0.084 0.000 1.289 685 F HN 0.615 nan 8.300 nan 0.000 0.462 686 E N 2.002 121.941 120.200 -0.436 0.000 2.338 686 E HA -0.100 4.249 4.350 -0.001 0.000 0.197 686 E C 2.058 178.615 176.600 -0.071 0.000 1.007 686 E CA 0.942 57.169 56.400 -0.288 0.000 0.849 686 E CB 0.268 29.846 29.700 -0.202 0.000 0.774 686 E HN 0.770 nan 8.360 nan 0.000 0.506 687 A N 0.073 122.871 122.820 -0.036 0.000 1.970 687 A HA -0.052 4.267 4.320 -0.001 0.000 0.216 687 A C 1.909 179.487 177.584 -0.011 0.000 1.170 687 A CA 0.691 52.713 52.037 -0.025 0.000 0.645 687 A CB -0.153 18.816 19.000 -0.052 0.000 0.816 687 A HN 0.207 nan 8.150 nan 0.000 0.447 688 L N -2.061 119.173 121.223 0.019 0.000 2.116 688 L HA 0.058 4.398 4.340 -0.001 0.000 0.200 688 L C 0.716 177.657 176.870 0.118 0.000 1.084 688 L CA 0.712 55.578 54.840 0.043 0.000 0.766 688 L CB -0.401 41.663 42.059 0.008 0.000 0.930 688 L HN 0.326 nan 8.230 nan 0.000 0.453 689 D N 0.860 121.369 120.400 0.181 0.000 2.746 689 D HA -0.161 4.478 4.640 -0.001 0.000 0.236 689 D C -0.481 175.950 176.300 0.218 0.000 1.129 689 D CA 0.421 54.560 54.000 0.231 0.000 0.691 689 D CB -0.938 39.956 40.800 0.157 0.000 1.077 689 D HN 0.055 nan 8.370 nan 0.000 0.432 690 L N 0.923 122.299 121.223 0.254 0.000 2.290 690 L HA 0.187 4.527 4.340 -0.001 0.000 0.284 690 L C 1.964 178.914 176.870 0.134 0.000 1.078 690 L CA -0.328 54.614 54.840 0.169 0.000 0.815 690 L CB 1.432 43.601 42.059 0.183 0.000 1.162 690 L HN -0.128 nan 8.230 nan 0.000 0.435 691 S N 1.577 117.297 115.700 0.034 0.000 2.359 691 S HA -0.188 4.281 4.470 -0.001 0.000 0.223 691 S C 1.702 176.318 174.600 0.026 0.000 1.039 691 S CA 1.868 60.044 58.200 -0.040 0.000 1.042 691 S CB -0.135 63.025 63.200 -0.067 0.000 0.915 691 S HN 0.826 nan 8.310 nan 0.000 0.439 692 E N 0.679 120.895 120.200 0.026 0.000 2.338 692 E HA -0.063 4.287 4.350 -0.001 0.000 0.197 692 E C 0.854 177.467 176.600 0.021 0.000 1.007 692 E CA 1.044 57.468 56.400 0.041 0.000 0.849 692 E CB -0.438 29.283 29.700 0.035 0.000 0.774 692 E HN 0.581 nan 8.360 nan 0.000 0.506 693 I N 0.775 121.290 120.570 -0.092 0.000 2.905 693 I HA 0.285 4.454 4.170 -0.001 0.000 0.297 693 I C 0.219 176.333 176.117 -0.004 0.000 1.358 693 I CA -0.793 60.307 61.300 -0.333 0.000 0.975 693 I CB -0.438 36.945 38.000 -1.029 0.000 1.857 693 I HN -0.041 nan 8.210 nan 0.000 0.612 694 Y N 2.816 123.131 120.300 0.026 0.000 2.262 694 Y HA 0.450 5.000 4.550 -0.001 0.000 0.295 694 Y C 0.732 176.766 175.900 0.223 0.000 1.121 694 Y CA 1.103 59.285 58.100 0.137 0.000 1.144 694 Y CB 0.687 39.221 38.460 0.123 0.000 1.043 694 Y HN 0.282 nan 8.280 nan 0.000 0.528 695 V N 2.749 122.740 119.914 0.127 0.000 2.525 695 V HA 0.320 4.440 4.120 -0.001 0.000 0.299 695 V C -0.770 175.394 176.094 0.117 0.000 1.034 695 V CA -0.940 61.386 62.300 0.044 0.000 0.863 695 V CB 1.669 33.464 31.823 -0.047 0.000 0.999 695 V HN 0.008 nan 8.190 nan 0.000 0.423 696 L N 2.643 123.955 121.223 0.149 0.000 2.330 696 L HA 0.632 4.971 4.340 -0.001 0.000 0.271 696 L C -0.170 176.817 176.870 0.194 0.000 1.013 696 L CA -0.805 54.171 54.840 0.226 0.000 0.816 696 L CB 1.766 44.059 42.059 0.391 0.000 1.287 696 L HN 0.592 nan 8.230 nan 0.000 0.435 697 D N 1.731 122.253 120.400 0.204 0.000 2.383 697 D HA 0.147 4.787 4.640 -0.001 0.000 0.252 697 D C -1.827 174.651 176.300 0.297 0.000 1.166 697 D CA -1.257 52.863 54.000 0.200 0.000 0.879 697 D CB 1.462 42.350 40.800 0.147 0.000 1.164 697 D HN 0.195 nan 8.370 nan 0.000 0.462 698 P HA -0.130 nan 4.420 nan 0.000 0.217 698 P C 0.868 178.349 177.300 0.302 0.000 1.151 698 P CA 0.970 64.215 63.100 0.243 0.000 0.828 698 P CB 0.060 31.863 31.700 0.172 0.000 0.788 699 H N -1.695 117.509 119.070 0.223 0.000 2.352 699 H HA -0.177 4.378 4.556 -0.001 0.000 0.299 699 H C 1.803 177.366 175.328 0.391 0.000 1.097 699 H CA 1.742 57.955 56.048 0.276 0.000 1.311 699 H CB -1.013 28.929 29.762 0.299 0.000 1.377 699 H HN 0.118 nan 8.280 nan 0.000 0.504 700 W N 0.773 122.153 121.300 0.133 0.000 2.358 700 W HA -0.175 4.484 4.660 -0.001 0.000 0.303 700 W C 2.480 179.088 176.519 0.149 0.000 1.208 700 W CA 2.631 59.929 57.345 -0.079 0.000 1.274 700 W CB -0.590 28.703 29.460 -0.279 0.000 1.138 700 W HN 0.158 nan 8.180 nan 0.000 0.515 701 V N -1.034 118.972 119.914 0.154 0.000 2.591 701 V HA -0.142 3.977 4.120 -0.001 0.000 0.249 701 V C 1.756 177.823 176.094 -0.046 0.000 1.053 701 V CA 2.498 64.778 62.300 -0.034 0.000 1.068 701 V CB -1.035 30.895 31.823 0.179 0.000 0.689 701 V HN 0.137 nan 8.190 nan 0.000 0.462 702 T N 1.162 115.738 114.554 0.036 0.000 2.770 702 T HA -0.086 4.263 4.350 -0.001 0.000 0.263 702 T C 2.098 176.804 174.700 0.010 0.000 1.039 702 T CA 2.046 64.159 62.100 0.021 0.000 1.142 702 T CB -0.486 68.417 68.868 0.059 0.000 0.868 702 T HN 0.447 nan 8.240 nan 0.000 0.435 703 I N 1.611 122.175 120.570 -0.009 0.000 2.208 703 I HA -0.063 4.107 4.170 -0.001 0.000 0.245 703 I C 3.059 179.191 176.117 0.026 0.000 1.097 703 I CA 1.005 62.320 61.300 0.026 0.000 1.363 703 I CB -1.985 36.067 38.000 0.087 0.000 1.051 703 I HN 0.586 nan 8.210 nan 0.000 0.413 704 G N 0.116 108.844 108.800 -0.119 0.000 2.433 704 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.216 704 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.216 704 G C 1.811 176.522 174.900 -0.316 0.000 1.186 704 G CA 1.141 45.958 45.100 -0.472 0.000 0.779 704 G HN 0.408 nan 8.290 nan 0.000 0.543 705 V N -0.051 119.742 119.914 -0.203 0.000 2.343 705 V HA -0.207 3.913 4.120 -0.001 0.000 0.247 705 V C 2.281 178.329 176.094 -0.076 0.000 1.051 705 V CA 1.941 64.156 62.300 -0.142 0.000 1.036 705 V CB -0.680 31.077 31.823 -0.110 0.000 0.654 705 V HN 0.496 nan 8.190 nan 0.000 0.451 706 Y N 1.819 122.043 120.300 -0.127 0.000 2.081 706 Y HA -0.358 4.192 4.550 -0.001 0.000 0.280 706 Y C 2.683 178.525 175.900 -0.097 0.000 1.163 706 Y CA 3.191 61.237 58.100 -0.091 0.000 1.135 706 Y CB -0.567 37.853 38.460 -0.066 0.000 0.970 706 Y HN 0.164 nan 8.280 nan 0.000 0.498 707 R N 0.657 121.160 120.500 0.005 0.000 2.105 707 R HA -0.133 4.207 4.340 -0.001 0.000 0.239 707 R C 2.221 178.417 176.300 -0.174 0.000 1.135 707 R CA 2.092 58.141 56.100 -0.087 0.000 0.967 707 R CB -1.876 28.393 30.300 -0.051 0.000 0.861 707 R HN 0.667 nan 8.270 nan 0.000 0.442 708 I N 0.851 121.309 120.570 -0.186 0.000 2.163 708 I HA -0.181 3.988 4.170 -0.001 0.000 0.240 708 I C 2.641 178.659 176.117 -0.165 0.000 1.081 708 I CA 1.935 63.131 61.300 -0.173 0.000 1.353 708 I CB -0.241 37.649 38.000 -0.184 0.000 1.054 708 I HN 0.484 nan 8.210 nan 0.000 0.407 709 I N -1.676 118.782 120.570 -0.185 0.000 3.001 709 I HA -0.092 4.078 4.170 -0.001 0.000 0.268 709 I C 1.463 177.442 176.117 -0.230 0.000 1.267 709 I CA 1.519 62.713 61.300 -0.176 0.000 1.472 709 I CB -0.385 37.529 38.000 -0.143 0.000 1.089 709 I HN 0.207 nan 8.210 nan 0.000 0.468 710 N N 0.746 119.250 118.700 -0.327 0.000 2.220 710 N HA 0.078 4.818 4.740 -0.001 0.000 0.195 710 N C 0.631 176.018 175.510 -0.206 0.000 1.123 710 N CA 0.071 52.913 53.050 -0.348 0.000 0.874 710 N CB 0.503 38.582 38.487 -0.678 0.000 0.995 710 N HN 0.332 nan 8.380 nan 0.000 0.498 711 S N 1.079 116.686 115.700 -0.156 0.000 2.558 711 S HA -0.029 4.440 4.470 -0.001 0.000 0.287 711 S C 1.622 176.190 174.600 -0.053 0.000 1.321 711 S CA -0.142 58.009 58.200 -0.081 0.000 1.048 711 S CB 0.704 63.873 63.200 -0.052 0.000 0.844 711 S HN 0.410 nan 8.310 nan 0.000 0.512 712 S N 4.151 119.841 115.700 -0.016 0.000 2.419 712 S HA -0.053 4.416 4.470 -0.001 0.000 0.233 712 S C 1.352 175.952 174.600 0.001 0.000 1.016 712 S CA 0.685 58.883 58.200 -0.004 0.000 0.974 712 S CB -0.276 62.937 63.200 0.022 0.000 0.786 712 S HN 0.796 nan 8.310 nan 0.000 0.492 713 K N 1.311 121.723 120.400 0.019 0.000 2.486 713 K HA 0.035 4.355 4.320 -0.001 0.000 0.194 713 K C 1.343 177.940 176.600 -0.005 0.000 1.033 713 K CA 1.295 57.591 56.287 0.015 0.000 1.004 713 K CB -0.213 32.312 32.500 0.041 0.000 0.798 713 K HN 0.764 nan 8.250 nan 0.000 0.495 714 T N -3.486 111.053 114.554 -0.026 0.000 3.084 714 T HA 0.159 4.508 4.350 -0.001 0.000 0.270 714 T C 1.795 176.459 174.700 -0.058 0.000 1.008 714 T CA 0.127 62.205 62.100 -0.037 0.000 0.900 714 T CB 0.527 69.364 68.868 -0.051 0.000 1.084 714 T HN 0.058 nan 8.240 nan 0.000 0.538 715 K N 2.428 122.792 120.400 -0.059 0.000 2.211 715 K HA -0.013 4.306 4.320 -0.001 0.000 0.204 715 K C 1.824 178.373 176.600 -0.085 0.000 1.047 715 K CA 1.495 57.742 56.287 -0.067 0.000 0.935 715 K CB -0.953 31.516 32.500 -0.053 0.000 0.728 715 K HN 0.523 nan 8.250 nan 0.000 0.452 716 N N -1.113 117.519 118.700 -0.113 0.000 2.236 716 N HA 0.151 4.890 4.740 -0.001 0.000 0.196 716 N C 0.969 176.321 175.510 -0.264 0.000 1.114 716 N CA 0.806 53.750 53.050 -0.177 0.000 0.859 716 N CB 1.152 39.516 38.487 -0.204 0.000 0.982 716 N HN 0.609 nan 8.380 nan 0.000 0.493 717 G N 0.532 109.231 108.800 -0.169 0.000 2.157 717 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.239 717 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.239 717 G C -0.297 174.620 174.900 0.028 0.000 0.982 717 G CA -0.195 44.844 45.100 -0.102 0.000 0.650 717 G HN 0.543 nan 8.290 nan 0.000 0.527 718 H N -1.008 118.038 119.070 -0.041 0.000 2.492 718 H HA 0.688 5.244 4.556 -0.001 0.000 0.345 718 H C -0.514 174.797 175.328 -0.028 0.000 1.136 718 H CA -0.883 55.142 56.048 -0.039 0.000 1.202 718 H CB 2.328 32.071 29.762 -0.031 0.000 1.524 718 H HN 0.135 nan 8.280 nan 0.000 0.506 719 L N 3.478 124.769 121.223 0.114 0.000 2.406 719 L HA 0.247 4.587 4.340 -0.001 0.000 0.270 719 L C -0.721 176.172 176.870 0.038 0.000 0.982 719 L CA -0.473 54.395 54.840 0.046 0.000 0.843 719 L CB 1.006 43.069 42.059 0.007 0.000 1.225 719 L HN 0.725 nan 8.230 nan 0.000 0.412 720 N N 2.674 121.381 118.700 0.013 0.000 2.439 720 N HA -0.000 4.740 4.740 -0.001 0.000 0.243 720 N C 1.167 176.655 175.510 -0.036 0.000 1.088 720 N CA 0.116 53.166 53.050 0.000 0.000 0.940 720 N CB 1.146 39.631 38.487 -0.004 0.000 1.180 720 N HN 0.741 nan 8.380 nan 0.000 0.505 721 T N 0.231 114.744 114.554 -0.068 0.000 2.896 721 T HA -0.182 4.167 4.350 -0.001 0.000 0.270 721 T C 1.606 176.262 174.700 -0.074 0.000 1.104 721 T CA 1.383 63.400 62.100 -0.138 0.000 1.115 721 T CB -0.241 68.496 68.868 -0.218 0.000 0.843 721 T HN 0.418 nan 8.240 nan 0.000 0.523 722 S N 2.018 117.696 115.700 -0.037 0.000 2.440 722 S HA 0.105 4.575 4.470 -0.001 0.000 0.238 722 S C 2.251 176.845 174.600 -0.011 0.000 1.010 722 S CA 0.807 58.995 58.200 -0.019 0.000 0.972 722 S CB -0.495 62.695 63.200 -0.016 0.000 0.774 722 S HN 0.844 nan 8.310 nan 0.000 0.501 723 A N 0.585 123.397 122.820 -0.014 0.000 2.275 723 A HA 0.414 4.734 4.320 -0.001 0.000 0.212 723 A C 1.763 179.379 177.584 0.054 0.000 1.201 723 A CA -0.109 51.941 52.037 0.023 0.000 0.843 723 A CB -0.449 18.555 19.000 0.006 0.000 0.873 723 A HN 0.420 nan 8.150 nan 0.000 0.492 724 L N -0.646 120.572 121.223 -0.007 0.000 2.042 724 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 724 L C 2.785 179.657 176.870 0.003 0.000 1.076 724 L CA 1.373 56.190 54.840 -0.039 0.000 0.749 724 L CB -0.554 41.449 42.059 -0.093 0.000 0.893 724 L HN 0.501 nan 8.230 nan 0.000 0.432 725 G N -1.249 107.579 108.800 0.048 0.000 2.421 725 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.216 725 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.216 725 G C 1.457 176.419 174.900 0.103 0.000 1.171 725 G CA 0.803 45.950 45.100 0.080 0.000 0.775 725 G HN 0.351 nan 8.290 nan 0.000 0.543 726 Y N 1.263 121.564 120.300 0.002 0.000 2.128 726 Y HA -0.126 4.423 4.550 -0.001 0.000 0.284 726 Y C 2.614 178.510 175.900 -0.005 0.000 1.154 726 Y CA 1.640 59.741 58.100 0.003 0.000 1.149 726 Y CB -0.211 38.246 38.460 -0.005 0.000 0.976 726 Y HN 0.182 nan 8.280 nan 0.000 0.505 727 I N -0.338 120.269 120.570 0.061 0.000 2.226 727 I HA -0.337 3.833 4.170 -0.001 0.000 0.245 727 I C 2.151 178.204 176.117 -0.106 0.000 1.100 727 I CA 1.518 62.788 61.300 -0.049 0.000 1.374 727 I CB -0.344 37.644 38.000 -0.021 0.000 1.057 727 I HN 0.259 nan 8.210 nan 0.000 0.413 728 L N -0.058 121.118 121.223 -0.078 0.000 2.307 728 L HA -0.011 4.328 4.340 -0.001 0.000 0.211 728 L C 1.731 178.653 176.870 0.087 0.000 1.099 728 L CA 0.753 55.546 54.840 -0.078 0.000 0.816 728 L CB -0.234 41.715 42.059 -0.183 0.000 0.952 728 L HN 0.300 nan 8.230 nan 0.000 0.455 729 N N -1.455 117.279 118.700 0.057 0.000 2.382 729 N HA 0.011 4.750 4.740 -0.001 0.000 0.200 729 N C 1.370 176.868 175.510 -0.020 0.000 1.122 729 N CA 0.245 53.342 53.050 0.079 0.000 0.870 729 N CB 0.706 39.258 38.487 0.109 0.000 1.176 729 N HN 0.165 nan 8.380 nan 0.000 0.474 730 E N 1.492 121.604 120.200 -0.146 0.000 2.033 730 E HA 0.131 4.481 4.350 -0.001 0.000 0.194 730 E C 0.238 176.665 176.600 -0.288 0.000 0.960 730 E CA 0.241 56.482 56.400 -0.265 0.000 0.842 730 E CB 0.127 29.516 29.700 -0.518 0.000 0.816 730 E HN 0.192 nan 8.360 nan 0.000 0.468 746 F N 1.383 121.362 119.950 0.049 0.000 2.495 746 F HA 0.627 5.153 4.527 -0.001 0.000 0.327 746 F C 0.547 176.308 175.800 -0.066 0.000 1.103 746 F CA -1.319 56.685 58.000 0.006 0.000 0.949 746 F CB 2.815 41.845 39.000 0.049 0.000 1.142 746 F HN 0.270 nan 8.300 nan 0.000 0.457 747 T N 2.411 116.982 114.554 0.028 0.000 2.855 747 T HA 0.428 4.778 4.350 -0.001 0.000 0.281 747 T C -1.389 173.200 174.700 -0.185 0.000 1.007 747 T CA -0.540 61.558 62.100 -0.004 0.000 1.009 747 T CB 1.081 69.981 68.868 0.053 0.000 0.983 747 T HN 0.271 nan 8.240 nan 0.000 0.455 748 Y N 1.654 122.089 120.300 0.225 0.000 2.363 748 Y HA 0.376 4.926 4.550 -0.001 0.000 0.325 748 Y C 1.175 177.175 175.900 0.166 0.000 0.984 748 Y CA -1.145 57.096 58.100 0.236 0.000 1.248 748 Y CB 1.019 39.550 38.460 0.118 0.000 1.116 748 Y HN 0.731 nan 8.280 nan 0.000 0.470 749 T N -1.167 113.556 114.554 0.282 0.000 2.726 749 T HA 0.141 4.490 4.350 -0.001 0.000 0.294 749 T C 1.350 176.157 174.700 0.179 0.000 1.013 749 T CA -0.450 61.764 62.100 0.191 0.000 0.996 749 T CB 0.697 69.656 68.868 0.151 0.000 1.016 749 T HN 0.697 nan 8.240 nan 0.000 0.529 750 L N 0.343 121.640 121.223 0.124 0.000 1.997 750 L HA -0.115 4.224 4.340 -0.001 0.000 0.216 750 L C 2.816 179.749 176.870 0.104 0.000 1.074 750 L CA 1.576 56.474 54.840 0.096 0.000 0.763 750 L CB -0.567 41.534 42.059 0.071 0.000 0.890 750 L HN 0.665 nan 8.230 nan 0.000 0.434 751 L N -0.988 120.305 121.223 0.115 0.000 2.056 751 L HA -0.222 4.118 4.340 -0.001 0.000 0.207 751 L C 2.444 179.420 176.870 0.177 0.000 1.078 751 L CA 1.341 56.255 54.840 0.123 0.000 0.749 751 L CB -0.531 41.589 42.059 0.101 0.000 0.901 751 L HN 0.336 nan 8.230 nan 0.000 0.433 752 E N -0.338 120.002 120.200 0.234 0.000 2.204 752 E HA -0.244 4.105 4.350 -0.001 0.000 0.195 752 E C 2.185 178.960 176.600 0.292 0.000 0.990 752 E CA 0.898 57.523 56.400 0.374 0.000 0.821 752 E CB 0.031 30.087 29.700 0.593 0.000 0.750 752 E HN 0.565 nan 8.360 nan 0.000 0.477 753 Q N 0.072 119.979 119.800 0.179 0.000 2.020 753 Q HA -0.075 4.264 4.340 -0.001 0.000 0.198 753 Q C 2.262 178.262 176.000 -0.000 0.000 0.974 753 Q CA 0.585 56.412 55.803 0.040 0.000 0.829 753 Q CB -0.032 28.716 28.738 0.016 0.000 0.894 753 Q HN 0.029 nan 8.270 nan 0.000 0.433 754 R N 0.178 120.700 120.500 0.037 0.000 2.103 754 R HA -0.189 4.151 4.340 -0.001 0.000 0.242 754 R C 2.053 178.365 176.300 0.020 0.000 1.142 754 R CA 1.526 57.635 56.100 0.016 0.000 0.960 754 R CB -0.683 29.649 30.300 0.053 0.000 0.858 754 R HN 0.377 nan 8.270 nan 0.000 0.439 755 Y N 0.980 121.270 120.300 -0.017 0.000 2.224 755 Y HA -0.168 4.382 4.550 -0.001 0.000 0.289 755 Y C 2.290 178.145 175.900 -0.075 0.000 1.146 755 Y CA 1.480 59.565 58.100 -0.025 0.000 1.182 755 Y CB -0.267 38.209 38.460 0.027 0.000 0.983 755 Y HN -0.014 nan 8.280 nan 0.000 0.524 756 L N -0.868 120.356 121.223 0.003 0.000 1.994 756 L HA -0.275 4.065 4.340 -0.001 0.000 0.208 756 L C 2.473 179.227 176.870 -0.193 0.000 1.071 756 L CA 1.220 55.977 54.840 -0.137 0.000 0.745 756 L CB -0.736 41.189 42.059 -0.223 0.000 0.892 756 L HN 0.272 nan 8.230 nan 0.000 0.431 757 L N -0.307 120.805 121.223 -0.185 0.000 2.051 757 L HA -0.322 4.017 4.340 -0.001 0.000 0.214 757 L C 2.297 179.085 176.870 -0.137 0.000 1.076 757 L CA 1.494 56.224 54.840 -0.182 0.000 0.758 757 L CB -0.578 41.334 42.059 -0.245 0.000 0.890 757 L HN 0.370 nan 8.230 nan 0.000 0.433 758 D N -0.090 120.188 120.400 -0.204 0.000 2.117 758 D HA -0.169 4.471 4.640 -0.001 0.000 0.197 758 D C 2.182 178.283 176.300 -0.331 0.000 0.987 758 D CA 1.209 55.053 54.000 -0.259 0.000 0.829 758 D CB -0.087 40.496 40.800 -0.361 0.000 0.961 758 D HN 0.323 nan 8.370 nan 0.000 0.460 759 I N 0.313 120.623 120.570 -0.433 0.000 2.226 759 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 759 I C 2.512 178.580 176.117 -0.081 0.000 1.100 759 I CA 0.833 61.893 61.300 -0.400 0.000 1.374 759 I CB -0.142 37.611 38.000 -0.412 0.000 1.057 759 I HN -0.022 nan 8.210 nan 0.000 0.413 760 M N 0.027 119.584 119.600 -0.072 0.000 2.108 760 M HA -0.248 4.232 4.480 -0.001 0.000 0.261 760 M C 2.278 178.615 176.300 0.061 0.000 1.066 760 M CA 1.895 57.204 55.300 0.016 0.000 1.107 760 M CB -0.413 32.172 32.600 -0.025 0.000 1.356 760 M HN 0.085 nan 8.290 nan 0.000 0.406 761 K N -0.022 120.393 120.400 0.026 0.000 2.057 761 K HA -0.235 4.085 4.320 -0.001 0.000 0.207 761 K C 2.022 178.616 176.600 -0.011 0.000 1.049 761 K CA 1.642 57.952 56.287 0.038 0.000 0.931 761 K CB -0.236 32.287 32.500 0.038 0.000 0.714 761 K HN 0.233 nan 8.250 nan 0.000 0.440 762 Q N 0.392 120.145 119.800 -0.078 0.000 2.061 762 Q HA -0.152 4.188 4.340 -0.001 0.000 0.204 762 Q C 1.338 177.220 176.000 -0.196 0.000 0.984 762 Q CA 1.768 57.468 55.803 -0.170 0.000 0.846 762 Q CB -0.160 28.409 28.738 -0.282 0.000 0.902 762 Q HN 0.257 nan 8.270 nan 0.000 0.421 763 F N 1.237 121.151 119.950 -0.061 0.000 2.811 763 F HA 0.131 4.658 4.527 -0.001 0.000 0.301 763 F C -0.066 175.732 175.800 -0.003 0.000 1.151 763 F CA 0.678 58.668 58.000 -0.017 0.000 1.412 763 F CB 0.121 39.121 39.000 -0.000 0.000 1.113 763 F HN 0.146 nan 8.300 nan 0.000 0.579 764 E N 0.095 120.359 120.200 0.107 0.000 2.320 764 E HA -0.249 4.100 4.350 -0.001 0.000 0.234 764 E C 0.705 177.370 176.600 0.109 0.000 1.183 764 E CA 0.113 56.562 56.400 0.082 0.000 0.713 764 E CB -1.787 27.939 29.700 0.043 0.000 1.226 764 E HN 0.488 nan 8.360 nan 0.000 0.382 765 L N -1.332 119.961 121.223 0.116 0.000 2.590 765 L HA 0.207 4.547 4.340 -0.001 0.000 0.227 765 L C 1.097 178.020 176.870 0.089 0.000 1.099 765 L CA 0.571 55.466 54.840 0.091 0.000 0.872 765 L CB 0.480 42.580 42.059 0.068 0.000 1.088 765 L HN 0.495 nan 8.230 nan 0.000 0.479 766 C N -2.527 116.847 119.300 0.123 0.000 3.312 766 C HA 0.634 5.094 4.460 -0.001 0.000 0.332 766 C C -1.074 174.021 174.990 0.174 0.000 1.340 766 C CA -1.237 57.862 59.018 0.136 0.000 1.265 766 C CB 1.115 28.959 27.740 0.173 0.000 1.563 766 C HN 0.306 nan 8.230 nan 0.000 0.471 767 Y N -0.630 119.626 120.300 -0.074 0.000 2.625 767 Y HA 0.747 5.296 4.550 -0.001 0.000 0.338 767 Y C -0.997 174.483 175.900 -0.700 0.000 1.123 767 Y CA -0.822 57.106 58.100 -0.287 0.000 1.046 767 Y CB 0.729 39.060 38.460 -0.216 0.000 1.299 767 Y HN 0.776 nan 8.280 nan 0.000 0.464 768 D N 1.849 121.744 120.400 -0.841 0.000 2.295 768 D HA 0.073 4.713 4.640 -0.001 0.000 0.248 768 D C 0.447 176.509 176.300 -0.397 0.000 1.154 768 D CA 0.135 53.492 54.000 -1.070 0.000 0.857 768 D CB 1.461 41.770 40.800 -0.817 0.000 1.117 768 D HN 0.907 nan 8.370 nan 0.000 0.468 769 E N 2.389 122.356 120.200 -0.388 0.000 2.299 769 E HA 0.036 4.386 4.350 -0.001 0.000 0.193 769 E C 0.828 177.384 176.600 -0.073 0.000 0.998 769 E CA 0.701 57.008 56.400 -0.155 0.000 0.851 769 E CB 0.338 29.911 29.700 -0.212 0.000 0.795 769 E HN 0.763 nan 8.360 nan 0.000 0.492 770 G N -0.131 108.613 108.800 -0.093 0.000 4.278 770 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.160 770 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.160 770 G C 0.670 175.559 174.900 -0.018 0.000 2.002 770 G CA 0.017 45.097 45.100 -0.032 0.000 1.013 770 G HN 0.233 nan 8.290 nan 0.000 0.315 771 K N 1.307 121.694 120.400 -0.021 0.000 3.141 771 K HA 0.641 4.960 4.320 -0.001 0.000 0.248 771 K C 1.440 178.049 176.600 0.014 0.000 1.282 771 K CA 0.777 57.062 56.287 -0.003 0.000 1.251 771 K CB -0.513 31.980 32.500 -0.011 0.000 1.533 771 K HN 2.329 nan 8.250 nan 0.000 0.409 772 G N 0.578 109.407 108.800 0.047 0.000 2.249 772 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.273 772 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.273 772 G C -0.007 174.967 174.900 0.123 0.000 1.036 772 G CA 0.288 45.450 45.100 0.103 0.000 0.824 772 G HN 0.786 nan 8.290 nan 0.000 0.504 773 L N 0.140 121.418 121.223 0.091 0.000 2.372 773 L HA 0.723 5.063 4.340 -0.001 0.000 0.273 773 L C -0.619 176.265 176.870 0.024 0.000 0.989 773 L CA -0.797 54.068 54.840 0.042 0.000 0.841 773 L CB 0.771 42.778 42.059 -0.086 0.000 1.225 773 L HN 0.072 nan 8.230 nan 0.000 0.414 774 F N 4.483 124.332 119.950 -0.168 0.000 2.379 774 F HA 0.461 4.988 4.527 -0.001 0.000 0.332 774 F C 0.524 176.160 175.800 -0.273 0.000 1.096 774 F CA -0.522 57.344 58.000 -0.223 0.000 1.105 774 F CB 1.918 40.828 39.000 -0.151 0.000 1.189 774 F HN 0.328 nan 8.300 nan 0.000 0.515 775 I N 3.755 124.099 120.570 -0.377 0.000 2.404 775 I HA 0.305 4.474 4.170 -0.001 0.000 0.293 775 I C -0.683 175.329 176.117 -0.176 0.000 0.992 775 I CA -0.360 60.751 61.300 -0.314 0.000 1.149 775 I CB 1.610 39.285 38.000 -0.542 0.000 1.315 775 I HN 0.370 nan 8.210 nan 0.000 0.446 776 I N 8.698 129.249 120.570 -0.032 0.000 2.442 776 I HA 0.248 4.418 4.170 -0.001 0.000 0.279 776 I C -1.727 174.388 176.117 -0.005 0.000 1.081 776 I CA -1.521 59.777 61.300 -0.003 0.000 1.197 776 I CB 0.822 38.819 38.000 -0.005 0.000 1.394 776 I HN 0.370 nan 8.210 nan 0.000 0.488 777 P HA -0.218 nan 4.420 nan 0.000 0.217 777 P C 1.591 178.861 177.300 -0.049 0.000 1.151 777 P CA 1.370 64.472 63.100 0.002 0.000 0.849 777 P CB 0.134 31.854 31.700 0.033 0.000 0.787 778 S N -2.328 113.347 115.700 -0.041 0.000 2.555 778 S HA -0.004 4.466 4.470 -0.001 0.000 0.230 778 S C 1.400 175.953 174.600 -0.078 0.000 0.978 778 S CA 0.609 58.769 58.200 -0.066 0.000 0.934 778 S CB -0.970 62.208 63.200 -0.035 0.000 0.766 778 S HN 0.060 nan 8.310 nan 0.000 0.533 779 N N 0.797 119.456 118.700 -0.069 0.000 2.236 779 N HA 0.373 5.113 4.740 -0.001 0.000 0.196 779 N C -0.222 175.236 175.510 -0.088 0.000 1.114 779 N CA -0.056 52.948 53.050 -0.077 0.000 0.859 779 N CB -0.020 38.424 38.487 -0.071 0.000 0.982 779 N HN 0.428 nan 8.380 nan 0.000 0.493 780 L N 2.269 123.439 121.223 -0.088 0.000 2.439 780 L HA 0.214 4.553 4.340 -0.001 0.000 0.269 780 L C -1.726 175.102 176.870 -0.070 0.000 1.179 780 L CA -1.480 53.313 54.840 -0.077 0.000 0.828 780 L CB 0.294 42.328 42.059 -0.041 0.000 1.106 780 L HN -0.070 nan 8.230 nan 0.000 0.467 781 P HA -0.033 nan 4.420 nan 0.000 0.268 781 P C 0.533 177.854 177.300 0.035 0.000 1.208 781 P CA -0.137 62.955 63.100 -0.014 0.000 0.777 781 P CB 0.445 32.139 31.700 -0.010 0.000 0.875 782 T N -1.112 113.465 114.554 0.038 0.000 2.915 782 T HA -0.095 4.255 4.350 -0.001 0.000 0.269 782 T C 0.694 175.505 174.700 0.186 0.000 1.071 782 T CA 0.950 63.131 62.100 0.134 0.000 1.132 782 T CB -0.182 68.813 68.868 0.211 0.000 0.878 782 T HN 0.503 nan 8.240 nan 0.000 0.479 783 Q N 0.688 120.508 119.800 0.033 0.000 2.451 783 Q HA 0.709 5.049 4.340 -0.001 0.000 0.281 783 Q C -0.972 174.943 176.000 -0.141 0.000 1.099 783 Q CA -1.115 54.605 55.803 -0.137 0.000 0.806 783 Q CB 2.869 31.541 28.738 -0.110 0.000 1.419 783 Q HN 0.574 nan 8.270 nan 0.000 0.427 784 I N -2.364 118.044 120.570 -0.271 0.000 2.608 784 I HA 0.426 4.596 4.170 -0.001 0.000 0.295 784 I C -0.233 175.786 176.117 -0.163 0.000 1.049 784 I CA -0.859 60.346 61.300 -0.159 0.000 1.063 784 I CB 1.841 39.788 38.000 -0.088 0.000 1.248 784 I HN 0.367 nan 8.210 nan 0.000 0.424 785 D N 2.892 123.236 120.400 -0.094 0.000 2.263 785 D HA -0.161 4.478 4.640 -0.001 0.000 0.208 785 D C 1.229 177.482 176.300 -0.077 0.000 0.971 785 D CA 1.963 55.916 54.000 -0.078 0.000 0.867 785 D CB -0.158 40.614 40.800 -0.047 0.000 0.929 785 D HN 0.872 nan 8.370 nan 0.000 0.492 786 N N -0.223 118.433 118.700 -0.074 0.000 2.203 786 N HA -0.039 4.700 4.740 -0.001 0.000 0.207 786 N C 0.210 175.676 175.510 -0.075 0.000 1.130 786 N CA -0.318 52.700 53.050 -0.054 0.000 0.861 786 N CB 0.268 38.744 38.487 -0.018 0.000 1.005 786 N HN -0.033 nan 8.380 nan 0.000 0.507 787 E N 2.301 122.406 120.200 -0.157 0.000 2.868 787 E HA -0.013 4.336 4.350 -0.001 0.000 0.246 787 E C -1.916 174.611 176.600 -0.121 0.000 0.962 787 E CA -1.268 54.993 56.400 -0.231 0.000 0.955 787 E CB 0.484 29.898 29.700 -0.476 0.000 0.903 787 E HN 0.241 nan 8.360 nan 0.000 0.524 788 P HA 0.101 nan 4.420 nan 0.000 0.278 788 P C 0.092 177.388 177.300 -0.006 0.000 1.258 788 P CA -0.434 62.660 63.100 -0.010 0.000 0.811 788 P CB 0.880 32.600 31.700 0.032 0.000 1.063 789 E N 0.899 121.100 120.200 0.002 0.000 2.076 789 E HA -0.002 4.348 4.350 -0.001 0.000 0.190 789 E C 0.829 177.448 176.600 0.032 0.000 0.979 789 E CA 0.510 56.914 56.400 0.007 0.000 0.807 789 E CB -0.317 29.385 29.700 0.002 0.000 0.761 789 E HN 0.331 nan 8.360 nan 0.000 0.454 790 I N 1.942 122.536 120.570 0.040 0.000 6.822 790 I HA -0.258 3.911 4.170 -0.001 0.000 0.126 790 I C 0.625 176.767 176.117 0.041 0.000 1.756 790 I CA 1.407 62.737 61.300 0.051 0.000 2.250 790 I CB -3.076 34.969 38.000 0.075 0.000 3.407 790 I HN 0.113 nan 8.210 nan 0.000 0.229 791 T N -4.211 110.360 114.554 0.029 0.000 3.058 791 T HA 0.261 4.611 4.350 -0.001 0.000 0.278 791 T C 1.102 175.813 174.700 0.019 0.000 0.974 791 T CA -0.017 62.097 62.100 0.023 0.000 0.893 791 T CB 0.711 69.588 68.868 0.016 0.000 1.138 791 T HN 0.282 nan 8.240 nan 0.000 0.529 792 E N 2.253 122.465 120.200 0.020 0.000 2.072 792 E HA 0.187 4.536 4.350 -0.001 0.000 0.190 792 E C 1.655 178.265 176.600 0.015 0.000 0.982 792 E CA 1.123 57.532 56.400 0.016 0.000 0.803 792 E CB -0.252 29.458 29.700 0.016 0.000 0.755 792 E HN 0.579 nan 8.360 nan 0.000 0.453 793 G N 0.115 108.926 108.800 0.019 0.000 4.804 793 G HA2 0.179 4.139 3.960 -0.001 0.000 0.310 793 G HA3 0.179 4.139 3.960 -0.001 0.000 0.310 793 G C -0.978 173.933 174.900 0.017 0.000 1.389 793 G CA -0.432 44.678 45.100 0.017 0.000 1.106 793 G HN 0.058 nan 8.290 nan 0.000 0.595 794 E N 0.762 120.972 120.200 0.016 0.000 2.222 794 E HA -0.145 4.205 4.350 -0.001 0.000 0.189 794 E C -1.881 174.731 176.600 0.020 0.000 1.415 794 E CA -0.061 56.349 56.400 0.017 0.000 0.689 794 E CB -0.623 29.088 29.700 0.017 0.000 1.107 794 E HN 0.485 nan 8.360 nan 0.000 0.350 795 P HA 0.017 nan 4.420 nan 0.000 0.272 795 P C -0.250 177.063 177.300 0.022 0.000 1.240 795 P CA -0.506 62.609 63.100 0.025 0.000 0.791 795 P CB 0.612 32.331 31.700 0.031 0.000 0.978 796 L N 2.514 123.749 121.223 0.020 0.000 2.325 796 L HA 0.228 4.568 4.340 -0.001 0.000 0.284 796 L C 0.357 177.240 176.870 0.023 0.000 1.089 796 L CA 0.144 54.992 54.840 0.014 0.000 0.836 796 L CB -0.484 41.572 42.059 -0.005 0.000 1.184 796 L HN 0.254 nan 8.230 nan 0.000 0.444 797 R N 4.878 125.396 120.500 0.030 0.000 2.474 797 R HA 0.520 4.860 4.340 -0.001 0.000 0.295 797 R C -1.427 174.926 176.300 0.088 0.000 0.980 797 R CA -0.623 55.502 56.100 0.042 0.000 0.934 797 R CB 1.718 32.028 30.300 0.016 0.000 1.101 797 R HN 0.596 nan 8.270 nan 0.000 0.469 798 F N 2.728 122.603 119.950 -0.126 0.000 2.588 798 F HA 0.443 4.970 4.527 -0.000 0.000 0.318 798 F C -1.420 174.288 175.800 -0.153 0.000 1.155 798 F CA -0.748 57.132 58.000 -0.199 0.000 0.967 798 F CB 1.151 39.966 39.000 -0.308 0.000 1.236 798 F HN 0.322 nan 8.300 nan 0.000 0.455 799 I N 6.584 126.841 120.570 -0.521 0.000 2.406 799 I HA 0.430 4.600 4.170 -0.001 0.000 0.290 799 I C -0.708 175.226 176.117 -0.306 0.000 0.999 799 I CA -0.380 60.756 61.300 -0.273 0.000 1.124 799 I CB 1.858 39.767 38.000 -0.151 0.000 1.289 799 I HN 0.493 nan 8.210 nan 0.000 0.441 800 M N 6.079 125.605 119.600 -0.122 0.000 2.066 800 M HA 0.372 4.852 4.480 -0.001 0.000 0.340 800 M C -0.548 175.803 176.300 0.086 0.000 1.053 800 M CA -0.752 54.520 55.300 -0.047 0.000 0.983 800 M CB 1.374 34.013 32.600 0.065 0.000 1.520 800 M HN 0.255 nan 8.290 nan 0.000 0.428 801 K N 3.668 124.107 120.400 0.066 0.000 2.263 801 K HA 0.398 4.718 4.320 -0.001 0.000 0.272 801 K C -1.897 174.729 176.600 0.043 0.000 1.033 801 K CA -0.053 56.303 56.287 0.115 0.000 0.884 801 K CB 0.534 33.128 32.500 0.157 0.000 1.107 801 K HN 0.415 nan 8.250 nan 0.000 0.460 802 Y N 2.308 122.601 120.300 -0.011 0.000 2.334 802 Y HA 0.104 4.653 4.550 -0.001 0.000 0.328 802 Y C 1.190 177.093 175.900 0.005 0.000 1.130 802 Y CA -0.499 57.586 58.100 -0.025 0.000 1.163 802 Y CB 1.684 40.075 38.460 -0.114 0.000 1.207 802 Y HN 0.774 nan 8.280 nan 0.000 0.471 803 D N 1.320 121.822 120.400 0.170 0.000 2.097 803 D HA -0.207 4.433 4.640 -0.001 0.000 0.195 803 D C -0.514 175.919 176.300 0.222 0.000 0.989 803 D CA 1.584 55.680 54.000 0.160 0.000 0.827 803 D CB 0.079 40.967 40.800 0.147 0.000 0.966 803 D HN 0.468 nan 8.370 nan 0.000 0.456 804 Y N -0.656 119.705 120.300 0.102 0.000 2.457 804 Y HA 0.480 5.029 4.550 -0.001 0.000 0.343 804 Y C -1.946 173.974 175.900 0.034 0.000 0.994 804 Y CA -1.625 56.506 58.100 0.052 0.000 1.031 804 Y CB 1.197 39.675 38.460 0.029 0.000 1.246 804 Y HN -0.123 nan 8.280 nan 0.000 0.449 805 L N 8.304 129.167 121.223 -0.602 0.000 2.295 805 L HA 0.678 5.018 4.340 -0.001 0.000 0.281 805 L C -2.754 173.554 176.870 -0.936 0.000 1.018 805 L CA -2.095 52.235 54.840 -0.850 0.000 0.841 805 L CB 0.769 42.443 42.059 -0.642 0.000 1.218 805 L HN 0.528 nan 8.230 nan 0.000 0.424 806 P HA 0.103 nan 4.420 nan 0.000 0.266 806 P C 0.334 177.404 177.300 -0.384 0.000 1.195 806 P CA 0.106 62.784 63.100 -0.703 0.000 0.768 806 P CB 0.606 31.764 31.700 -0.904 0.000 0.838 807 S N -0.228 115.380 115.700 -0.153 0.000 2.607 807 S HA -0.060 4.409 4.470 -0.001 0.000 0.224 807 S C 1.097 175.668 174.600 -0.048 0.000 0.969 807 S CA 0.891 59.048 58.200 -0.072 0.000 0.927 807 S CB -1.034 62.172 63.200 0.010 0.000 0.772 807 S HN 0.572 nan 8.310 nan 0.000 0.533 808 T N -1.136 113.393 114.554 -0.041 0.000 3.054 808 T HA 0.372 4.721 4.350 -0.001 0.000 0.255 808 T C 1.477 176.184 174.700 0.012 0.000 1.035 808 T CA -0.370 61.749 62.100 0.033 0.000 0.941 808 T CB -0.269 68.692 68.868 0.155 0.000 1.026 808 T HN 0.218 nan 8.240 nan 0.000 0.533 809 I N 2.065 122.578 120.570 -0.094 0.000 2.142 809 I HA -0.099 4.070 4.170 -0.001 0.000 0.240 809 I C 2.430 178.507 176.117 -0.067 0.000 1.078 809 I CA 0.995 62.239 61.300 -0.093 0.000 1.343 809 I CB -1.078 36.780 38.000 -0.236 0.000 1.046 809 I HN 0.203 nan 8.210 nan 0.000 0.405 810 I N 1.242 121.753 120.570 -0.098 0.000 2.127 810 I HA -0.192 3.977 4.170 -0.001 0.000 0.241 810 I C 0.102 176.168 176.117 -0.085 0.000 1.075 810 I CA 1.951 63.187 61.300 -0.107 0.000 1.334 810 I CB -2.931 34.986 38.000 -0.139 0.000 1.040 810 I HN 0.125 nan 8.210 nan 0.000 0.405 811 P HA -0.167 nan 4.420 nan 0.000 0.214 811 P C 1.838 179.134 177.300 -0.007 0.000 1.163 811 P CA 1.735 64.827 63.100 -0.014 0.000 0.889 811 P CB -0.203 31.505 31.700 0.013 0.000 0.790 812 R N -1.221 119.282 120.500 0.004 0.000 2.096 812 R HA -0.116 4.223 4.340 -0.001 0.000 0.235 812 R C 2.227 178.503 176.300 -0.039 0.000 1.127 812 R CA 0.975 57.077 56.100 0.003 0.000 0.968 812 R CB -1.181 29.149 30.300 0.051 0.000 0.861 812 R HN 0.176 nan 8.270 nan 0.000 0.440 813 L N 0.679 121.874 121.223 -0.046 0.000 2.093 813 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 813 L C 2.121 178.924 176.870 -0.112 0.000 1.085 813 L CA 1.592 56.393 54.840 -0.066 0.000 0.755 813 L CB -0.223 41.801 42.059 -0.057 0.000 0.904 813 L HN 0.123 nan 8.230 nan 0.000 0.435 814 M N -1.163 118.363 119.600 -0.122 0.000 2.108 814 M HA -0.247 4.233 4.480 -0.001 0.000 0.261 814 M C 2.213 178.283 176.300 -0.384 0.000 1.066 814 M CA 1.933 57.129 55.300 -0.174 0.000 1.107 814 M CB -0.402 32.165 32.600 -0.056 0.000 1.356 814 M HN 0.259 nan 8.290 nan 0.000 0.406 815 I N -0.006 120.371 120.570 -0.323 0.000 2.226 815 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 815 I C 2.666 178.575 176.117 -0.346 0.000 1.100 815 I CA 1.278 62.319 61.300 -0.431 0.000 1.374 815 I CB -0.542 37.358 38.000 -0.166 0.000 1.057 815 I HN 0.253 nan 8.210 nan 0.000 0.413 816 A N 0.336 123.036 122.820 -0.199 0.000 1.972 816 A HA -0.116 4.203 4.320 -0.001 0.000 0.219 816 A C 1.955 179.465 177.584 -0.123 0.000 1.169 816 A CA 1.541 53.503 52.037 -0.126 0.000 0.635 816 A CB -0.310 18.647 19.000 -0.070 0.000 0.810 816 A HN 0.463 nan 8.150 nan 0.000 0.446 817 M N -0.185 119.314 119.600 -0.170 0.000 2.809 817 M HA 0.069 4.549 4.480 -0.001 0.000 0.388 817 M C 1.120 177.308 176.300 -0.187 0.000 1.248 817 M CA 0.027 55.263 55.300 -0.107 0.000 0.885 817 M CB 0.541 33.116 32.600 -0.041 0.000 1.386 817 M HN 0.617 nan 8.290 nan 0.000 0.509 818 Q N -0.167 119.387 119.800 -0.411 0.000 2.112 818 Q HA -0.198 4.142 4.340 -0.001 0.000 0.206 818 Q C 0.992 176.805 176.000 -0.313 0.000 0.987 818 Q CA 1.638 57.111 55.803 -0.550 0.000 0.858 818 Q CB -0.594 27.569 28.738 -0.959 0.000 0.905 818 Q HN 0.589 nan 8.270 nan 0.000 0.420 819 H N 0.189 119.218 119.070 -0.068 0.000 2.556 819 H HA 0.098 4.653 4.556 -0.001 0.000 0.268 819 H C 0.903 176.235 175.328 0.006 0.000 0.996 819 H CA 0.864 56.901 56.048 -0.020 0.000 1.157 819 H CB 0.327 30.075 29.762 -0.023 0.000 1.355 819 H HN 0.534 nan 8.280 nan 0.000 0.597 820 Q N 0.194 120.052 119.800 0.097 0.000 2.189 820 Q HA 0.226 4.565 4.340 -0.001 0.000 0.223 820 Q C 0.120 176.177 176.000 0.096 0.000 0.828 820 Q CA -0.173 55.697 55.803 0.112 0.000 0.967 820 Q CB 1.303 30.139 28.738 0.162 0.000 1.139 820 Q HN 0.313 nan 8.270 nan 0.000 0.497 821 I N 1.873 122.478 120.570 0.060 0.000 2.517 821 I HA -0.104 4.065 4.170 -0.001 0.000 0.285 821 I C 1.030 177.198 176.117 0.085 0.000 1.106 821 I CA -0.284 61.057 61.300 0.068 0.000 1.402 821 I CB 0.570 38.603 38.000 0.055 0.000 1.399 821 I HN 0.151 nan 8.210 nan 0.000 0.535 822 L N 6.246 127.527 121.223 0.098 0.000 1.899 822 L HA -0.094 4.245 4.340 -0.001 0.000 0.220 822 L C 0.819 177.737 176.870 0.080 0.000 1.091 822 L CA 2.016 56.909 54.840 0.089 0.000 0.781 822 L CB -0.223 41.892 42.059 0.095 0.000 0.886 822 L HN 0.553 nan 8.230 nan 0.000 0.430 823 D N 0.535 120.987 120.400 0.087 0.000 2.683 823 D HA 0.238 4.878 4.640 -0.001 0.000 0.309 823 D C -0.108 176.245 176.300 0.089 0.000 1.238 823 D CA -0.134 53.911 54.000 0.074 0.000 0.936 823 D CB 0.316 41.152 40.800 0.060 0.000 1.001 823 D HN 0.205 nan 8.370 nan 0.000 0.505 824 R N 0.267 120.825 120.500 0.097 0.000 3.741 824 R HA -0.205 4.135 4.340 -0.001 0.000 0.292 824 R C 0.054 176.451 176.300 0.161 0.000 1.176 824 R CA 0.508 56.682 56.100 0.124 0.000 0.794 824 R CB -1.797 28.577 30.300 0.123 0.000 1.213 824 R HN 0.438 nan 8.270 nan 0.000 0.494 825 M N 1.960 121.661 119.600 0.170 0.000 3.436 825 M HA 0.016 4.496 4.480 -0.001 0.000 0.240 825 M C 0.422 176.932 176.300 0.350 0.000 1.469 825 M CA 0.930 56.378 55.300 0.248 0.000 1.622 825 M CB 0.127 32.858 32.600 0.218 0.000 1.098 825 M HN 0.071 nan 8.290 nan 0.000 0.568 826 Q N 1.649 121.667 119.800 0.364 0.000 2.309 826 Q HA 0.672 5.011 4.340 -0.001 0.000 0.273 826 Q C -1.539 174.672 176.000 0.350 0.000 1.040 826 Q CA -1.043 54.897 55.803 0.229 0.000 0.834 826 Q CB 1.568 30.369 28.738 0.105 0.000 1.345 826 Q HN 0.575 nan 8.270 nan 0.000 0.414 827 W N 0.412 121.709 121.300 -0.005 0.000 3.039 827 W HA 0.571 5.230 4.660 -0.001 0.000 0.354 827 W C 0.590 177.040 176.519 -0.115 0.000 1.206 827 W CA -1.297 56.017 57.345 -0.051 0.000 1.134 827 W CB 1.138 30.582 29.460 -0.027 0.000 1.493 827 W HN 0.649 nan 8.180 nan 0.000 0.591 828 R N -0.782 119.637 120.500 -0.134 0.000 2.117 828 R HA -0.182 4.158 4.340 -0.001 0.000 0.243 828 R C 0.747 176.683 176.300 -0.608 0.000 1.143 828 R CA 2.032 57.848 56.100 -0.473 0.000 0.968 828 R CB -0.322 29.529 30.300 -0.748 0.000 0.863 828 R HN 0.629 nan 8.270 nan 0.000 0.444 829 Y N -1.502 118.646 120.300 -0.252 0.000 2.555 829 Y HA 0.456 5.006 4.550 -0.001 0.000 0.259 829 Y C 0.642 176.170 175.900 -0.620 0.000 1.179 829 Y CA 0.139 58.075 58.100 -0.274 0.000 1.230 829 Y CB 1.353 39.838 38.460 0.041 0.000 1.146 829 Y HN 0.167 nan 8.280 nan 0.000 0.526 830 G N -0.520 107.552 108.800 -1.214 0.000 2.328 830 G HA2 0.498 4.457 3.960 -0.001 0.000 0.295 830 G HA3 0.498 4.457 3.960 -0.001 0.000 0.295 830 G C -1.646 172.323 174.900 -1.552 0.000 1.413 830 G CA -1.027 43.271 45.100 -1.337 0.000 0.817 830 G HN -0.063 nan 8.290 nan 0.000 0.546 831 M N -0.351 118.752 119.600 -0.829 0.000 2.619 831 M HA 0.634 5.113 4.480 -0.001 0.000 0.297 831 M C -0.749 175.545 176.300 -0.011 0.000 1.229 831 M CA -0.923 54.181 55.300 -0.325 0.000 0.860 831 M CB 2.908 35.407 32.600 -0.167 0.000 1.741 831 M HN 0.318 nan 8.290 nan 0.000 0.462 832 V N 3.345 123.351 119.914 0.152 0.000 2.384 832 V HA 0.519 4.638 4.120 -0.001 0.000 0.287 832 V C -0.752 175.417 176.094 0.125 0.000 1.020 832 V CA -0.629 61.773 62.300 0.171 0.000 0.850 832 V CB 1.350 33.302 31.823 0.215 0.000 0.987 832 V HN 0.614 nan 8.190 nan 0.000 0.436 833 L N 5.046 126.347 121.223 0.130 0.000 2.322 833 L HA 0.647 4.986 4.340 -0.001 0.000 0.281 833 L C -0.156 176.878 176.870 0.273 0.000 1.014 833 L CA -0.513 54.431 54.840 0.174 0.000 0.815 833 L CB 1.735 43.873 42.059 0.131 0.000 1.247 833 L HN 0.517 nan 8.230 nan 0.000 0.421 834 K N 2.001 122.533 120.400 0.220 0.000 2.270 834 K HA 0.529 4.848 4.320 -0.001 0.000 0.255 834 K C -0.575 176.052 176.600 0.045 0.000 0.936 834 K CA -0.433 55.937 56.287 0.137 0.000 0.809 834 K CB 1.974 34.518 32.500 0.073 0.000 1.131 834 K HN 0.727 nan 8.250 nan 0.000 0.427 835 S N 1.927 117.493 115.700 -0.223 0.000 2.565 835 S HA 0.277 4.746 4.470 -0.001 0.000 0.290 835 S C 0.870 175.340 174.600 -0.217 0.000 1.150 835 S CA -0.344 57.640 58.200 -0.361 0.000 1.058 835 S CB 1.723 64.372 63.200 -0.918 0.000 1.032 835 S HN 0.767 nan 8.310 nan 0.000 0.510 836 Q N 1.331 121.024 119.800 -0.179 0.000 2.165 836 Q HA 0.052 4.391 4.340 -0.001 0.000 0.197 836 Q C 1.309 177.185 176.000 -0.206 0.000 0.952 836 Q CA 1.401 57.115 55.803 -0.148 0.000 0.848 836 Q CB -1.268 27.405 28.738 -0.107 0.000 0.931 836 Q HN 0.871 nan 8.270 nan 0.000 0.470 837 D N 0.122 120.328 120.400 -0.322 0.000 2.312 837 D HA 0.010 4.650 4.640 -0.001 0.000 0.211 837 D C -0.067 175.885 176.300 -0.580 0.000 0.964 837 D CA 0.821 54.553 54.000 -0.448 0.000 0.877 837 D CB -0.078 40.399 40.800 -0.538 0.000 0.924 837 D HN 0.820 nan 8.370 nan 0.000 0.515 838 H N -0.286 118.687 119.070 -0.163 0.000 2.421 838 H HA 0.378 4.934 4.556 -0.001 0.000 0.241 838 H C 0.131 175.382 175.328 -0.129 0.000 1.428 838 H CA -0.207 55.755 56.048 -0.143 0.000 1.136 838 H CB -0.455 29.203 29.762 -0.174 0.000 1.612 838 H HN -0.024 nan 8.280 nan 0.000 0.537 839 E N 1.754 121.922 120.200 -0.053 0.000 3.624 839 E HA 0.137 4.486 4.350 -0.001 0.000 0.247 839 E C 1.284 177.869 176.600 -0.024 0.000 0.869 839 E CA 0.931 57.302 56.400 -0.047 0.000 0.946 839 E CB -1.188 28.489 29.700 -0.039 0.000 0.880 839 E HN 0.906 nan 8.360 nan 0.000 0.578 840 G N 1.275 110.055 108.800 -0.033 0.000 2.591 840 G HA2 0.329 4.288 3.960 -0.001 0.000 0.226 840 G HA3 0.329 4.288 3.960 -0.001 0.000 0.226 840 G C 1.104 175.986 174.900 -0.030 0.000 1.598 840 G CA 1.332 46.422 45.100 -0.017 0.000 1.349 840 G HN 2.281 nan 8.290 nan 0.000 0.493 841 A N -0.270 122.537 122.820 -0.023 0.000 2.142 841 A HA 0.249 4.568 4.320 -0.001 0.000 0.324 841 A C -0.027 177.574 177.584 0.029 0.000 0.809 841 A CA 1.696 53.727 52.037 -0.010 0.000 1.411 841 A CB -0.455 18.500 19.000 -0.074 0.000 0.644 841 A HN 2.302 nan 8.150 nan 0.000 0.258 842 L N 2.922 124.226 121.223 0.133 0.000 2.409 842 L HA 0.804 5.144 4.340 -0.001 0.000 0.272 842 L C 0.045 177.040 176.870 0.208 0.000 0.980 842 L CA 0.592 55.537 54.840 0.174 0.000 0.826 842 L CB 1.827 43.948 42.059 0.104 0.000 1.268 842 L HN 1.312 nan 8.230 nan 0.000 0.407 843 A N 4.559 127.524 122.820 0.241 0.000 2.401 843 A HA 0.795 5.115 4.320 -0.001 0.000 0.310 843 A C -1.247 176.399 177.584 0.103 0.000 1.075 843 A CA -0.726 51.393 52.037 0.137 0.000 0.746 843 A CB 1.425 20.435 19.000 0.017 0.000 1.277 843 A HN 0.646 nan 8.150 nan 0.000 0.425 844 K N 1.605 122.054 120.400 0.083 0.000 2.426 844 K HA 0.635 4.955 4.320 -0.001 0.000 0.254 844 K C -1.813 174.825 176.600 0.062 0.000 0.936 844 K CA -0.392 55.961 56.287 0.109 0.000 0.801 844 K CB 1.764 34.361 32.500 0.161 0.000 1.139 844 K HN 0.443 nan 8.250 nan 0.000 0.424 845 V N 4.565 124.488 119.914 0.015 0.000 2.409 845 V HA 0.478 4.598 4.120 -0.001 0.000 0.291 845 V C -0.816 175.245 176.094 -0.055 0.000 1.020 845 V CA -0.830 61.455 62.300 -0.025 0.000 0.848 845 V CB 1.614 33.398 31.823 -0.066 0.000 0.990 845 V HN 0.536 nan 8.190 nan 0.000 0.430 846 V N 3.547 123.463 119.914 0.004 0.000 2.638 846 V HA 0.795 4.915 4.120 -0.001 0.000 0.306 846 V C 0.176 176.276 176.094 0.010 0.000 1.052 846 V CA -0.637 61.685 62.300 0.037 0.000 0.885 846 V CB 2.051 33.977 31.823 0.171 0.000 0.999 846 V HN 0.983 nan 8.190 nan 0.000 0.424 847 A N 3.129 125.950 122.820 0.002 0.000 2.301 847 A HA 0.816 5.136 4.320 -0.001 0.000 0.312 847 A C -0.328 177.209 177.584 -0.078 0.000 1.182 847 A CA -0.364 51.650 52.037 -0.038 0.000 0.826 847 A CB 0.959 19.938 19.000 -0.035 0.000 1.134 847 A HN 0.849 nan 8.150 nan 0.000 0.501 848 E N 1.714 121.847 120.200 -0.112 0.000 2.207 848 E HA 0.380 4.729 4.350 -0.001 0.000 0.250 848 E C 0.704 177.205 176.600 -0.165 0.000 0.890 848 E CA -0.190 56.120 56.400 -0.151 0.000 0.749 848 E CB 0.521 30.164 29.700 -0.095 0.000 1.193 848 E HN 0.616 nan 8.360 nan 0.000 0.423 849 T N 2.668 117.083 114.554 -0.232 0.000 2.635 849 T HA -0.256 4.093 4.350 -0.001 0.000 0.267 849 T C 2.039 176.674 174.700 -0.109 0.000 1.040 849 T CA 2.394 64.393 62.100 -0.168 0.000 1.156 849 T CB -0.273 68.485 68.868 -0.182 0.000 0.863 849 T HN 0.527 nan 8.240 nan 0.000 0.430 850 K N 1.459 121.795 120.400 -0.107 0.000 2.360 850 K HA -0.126 4.194 4.320 -0.001 0.000 0.201 850 K C 1.655 178.222 176.600 -0.056 0.000 1.046 850 K CA 1.680 57.926 56.287 -0.069 0.000 0.945 850 K CB -0.498 31.962 32.500 -0.067 0.000 0.750 850 K HN 0.467 nan 8.250 nan 0.000 0.464 851 D N -1.128 119.232 120.400 -0.067 0.000 2.433 851 D HA 0.118 4.758 4.640 -0.001 0.000 0.211 851 D C -0.359 175.917 176.300 -0.040 0.000 1.114 851 D CA 0.540 54.507 54.000 -0.056 0.000 0.837 851 D CB 0.594 41.353 40.800 -0.067 0.000 0.984 851 D HN 0.213 nan 8.370 nan 0.000 0.505 852 S N 0.603 116.274 115.700 -0.048 0.000 3.631 852 S HA -0.143 4.327 4.470 -0.001 0.000 0.366 852 S C 0.285 174.898 174.600 0.022 0.000 0.993 852 S CA 0.927 59.105 58.200 -0.038 0.000 1.167 852 S CB -1.910 61.304 63.200 0.023 0.000 0.909 852 S HN 0.505 nan 8.310 nan 0.000 0.478 853 T N -1.265 113.278 114.554 -0.019 0.000 2.863 853 T HA 0.807 5.157 4.350 -0.001 0.000 0.285 853 T C -0.297 174.404 174.700 0.001 0.000 1.009 853 T CA -0.911 61.209 62.100 0.033 0.000 0.989 853 T CB 1.718 70.576 68.868 -0.016 0.000 1.004 853 T HN 0.243 nan 8.240 nan 0.000 0.455 854 I N 2.372 122.989 120.570 0.078 0.000 2.378 854 I HA 0.409 4.579 4.170 -0.001 0.000 0.291 854 I C -0.125 176.020 176.117 0.047 0.000 0.992 854 I CA -0.674 60.654 61.300 0.048 0.000 1.154 854 I CB 2.048 40.102 38.000 0.091 0.000 1.315 854 I HN 0.723 nan 8.210 nan 0.000 0.448 855 T N 6.949 121.518 114.554 0.025 0.000 2.792 855 T HA 0.613 4.963 4.350 -0.001 0.000 0.280 855 T C -0.250 174.473 174.700 0.039 0.000 0.990 855 T CA -0.376 61.737 62.100 0.022 0.000 0.960 855 T CB 1.254 70.128 68.868 0.011 0.000 0.939 855 T HN 0.237 nan 8.240 nan 0.000 0.439 856 I N 2.569 123.174 120.570 0.059 0.000 2.378 856 I HA 0.685 4.855 4.170 -0.001 0.000 0.291 856 I C 0.091 176.234 176.117 0.043 0.000 0.992 856 I CA -0.807 60.520 61.300 0.046 0.000 1.154 856 I CB 1.458 39.484 38.000 0.044 0.000 1.315 856 I HN 0.689 nan 8.210 nan 0.000 0.448 857 A N 7.911 130.752 122.820 0.035 0.000 2.371 857 A HA 0.917 5.237 4.320 -0.001 0.000 0.311 857 A C -0.785 176.824 177.584 0.042 0.000 1.068 857 A CA -0.477 51.584 52.037 0.039 0.000 0.744 857 A CB 1.074 20.102 19.000 0.047 0.000 1.239 857 A HN 0.656 nan 8.150 nan 0.000 0.435 858 I N 1.419 122.013 120.570 0.041 0.000 2.619 858 I HA 0.374 4.543 4.170 -0.001 0.000 0.292 858 I C -0.611 175.542 176.117 0.061 0.000 1.100 858 I CA -0.476 60.862 61.300 0.063 0.000 1.043 858 I CB 2.332 40.364 38.000 0.053 0.000 1.239 858 I HN 0.732 nan 8.210 nan 0.000 0.420 859 Q N 3.276 123.122 119.800 0.076 0.000 2.387 859 Q HA 0.857 5.196 4.340 -0.001 0.000 0.273 859 Q C -0.174 175.859 176.000 0.054 0.000 1.089 859 Q CA -0.900 54.937 55.803 0.056 0.000 0.824 859 Q CB 3.307 32.076 28.738 0.052 0.000 1.367 859 Q HN 0.953 nan 8.270 nan 0.000 0.443 860 G N 0.629 109.451 108.800 0.036 0.000 2.359 860 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.303 860 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.303 860 G C -1.369 173.542 174.900 0.018 0.000 1.293 860 G CA -1.055 44.061 45.100 0.027 0.000 0.964 860 G HN 0.397 nan 8.290 nan 0.000 0.531 861 E N 0.507 120.715 120.200 0.013 0.000 2.459 861 E HA 0.167 4.517 4.350 -0.001 0.000 0.264 861 E C -1.278 175.325 176.600 0.005 0.000 1.055 861 E CA -0.935 55.470 56.400 0.009 0.000 0.957 861 E CB 0.535 30.239 29.700 0.008 0.000 0.952 861 E HN 0.155 nan 8.360 nan 0.000 0.448 862 P HA -0.080 nan 4.420 nan 0.000 0.216 862 P C 1.337 178.631 177.300 -0.010 0.000 1.153 862 P CA 1.219 64.319 63.100 0.001 0.000 0.848 862 P CB 0.186 31.889 31.700 0.005 0.000 0.787 863 R N -0.467 120.027 120.500 -0.011 0.000 2.081 863 R HA -0.130 4.210 4.340 -0.001 0.000 0.235 863 R C 1.925 178.191 176.300 -0.056 0.000 1.131 863 R CA 1.803 57.888 56.100 -0.024 0.000 0.960 863 R CB -0.924 29.369 30.300 -0.011 0.000 0.856 863 R HN 0.148 nan 8.270 nan 0.000 0.436 864 C N 0.954 120.227 119.300 -0.045 0.000 2.413 864 C HA -0.075 4.384 4.460 -0.001 0.000 0.276 864 C C 2.386 177.329 174.990 -0.078 0.000 1.236 864 C CA 0.895 59.866 59.018 -0.078 0.000 1.735 864 C CB -0.699 27.035 27.740 -0.009 0.000 2.031 864 C HN 0.521 nan 8.230 nan 0.000 0.474 865 K N 0.612 120.998 120.400 -0.022 0.000 2.063 865 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 865 K C 2.201 178.781 176.600 -0.034 0.000 1.048 865 K CA 1.416 57.705 56.287 0.004 0.000 0.928 865 K CB -0.316 32.187 32.500 0.005 0.000 0.713 865 K HN 0.484 nan 8.250 nan 0.000 0.442 866 R N 1.231 121.694 120.500 -0.062 0.000 2.075 866 R HA -0.105 4.235 4.340 -0.001 0.000 0.232 866 R C 2.219 178.456 176.300 -0.105 0.000 1.126 866 R CA 1.440 57.490 56.100 -0.083 0.000 0.963 866 R CB -0.007 30.257 30.300 -0.060 0.000 0.858 866 R HN 0.300 nan 8.270 nan 0.000 0.435 867 E N -0.934 119.169 120.200 -0.161 0.000 2.106 867 E HA -0.202 4.147 4.350 -0.001 0.000 0.192 867 E C 1.496 177.986 176.600 -0.183 0.000 0.984 867 E CA 0.859 57.108 56.400 -0.251 0.000 0.806 867 E CB -0.057 29.346 29.700 -0.496 0.000 0.750 867 E HN 0.293 nan 8.360 nan 0.000 0.458 868 Y N 1.095 121.203 120.300 -0.321 0.000 2.263 868 Y HA -0.112 4.437 4.550 -0.001 0.000 0.292 868 Y C 2.093 177.950 175.900 -0.072 0.000 1.130 868 Y CA 0.548 58.564 58.100 -0.141 0.000 1.179 868 Y CB -0.313 38.111 38.460 -0.060 0.000 0.998 868 Y HN 0.028 nan 8.280 nan 0.000 0.532 869 L N -0.645 120.537 121.223 -0.068 0.000 2.046 869 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 869 L C 2.625 179.434 176.870 -0.102 0.000 1.077 869 L CA 2.255 56.986 54.840 -0.182 0.000 0.747 869 L CB -1.248 40.640 42.059 -0.285 0.000 0.896 869 L HN 0.179 nan 8.230 nan 0.000 0.432 870 S N -0.431 115.239 115.700 -0.050 0.000 2.374 870 S HA -0.243 4.226 4.470 -0.001 0.000 0.227 870 S C 2.110 176.750 174.600 0.067 0.000 1.037 870 S CA 1.897 60.116 58.200 0.033 0.000 1.024 870 S CB -0.675 62.519 63.200 -0.011 0.000 0.861 870 S HN 0.643 nan 8.310 nan 0.000 0.456 871 I N -0.813 119.789 120.570 0.054 0.000 2.333 871 I HA 0.010 4.180 4.170 -0.001 0.000 0.246 871 I C 2.014 178.201 176.117 0.117 0.000 1.106 871 I CA 1.284 62.641 61.300 0.095 0.000 1.411 871 I CB -0.360 37.731 38.000 0.153 0.000 1.082 871 I HN 0.270 nan 8.210 nan 0.000 0.420 872 I N 0.175 120.734 120.570 -0.019 0.000 2.208 872 I HA -0.265 3.905 4.170 -0.001 0.000 0.245 872 I C 2.383 178.578 176.117 0.129 0.000 1.097 872 I CA 1.687 62.965 61.300 -0.036 0.000 1.363 872 I CB -0.554 37.327 38.000 -0.199 0.000 1.051 872 I HN 0.539 nan 8.210 nan 0.000 0.413 873 W N 0.909 122.166 121.300 -0.071 0.000 2.388 873 W HA -0.256 4.404 4.660 -0.001 0.000 0.294 873 W C 2.551 179.095 176.519 0.041 0.000 1.212 873 W CA 1.143 58.469 57.345 -0.032 0.000 1.271 873 W CB -0.860 28.508 29.460 -0.154 0.000 1.126 873 W HN 0.269 nan 8.180 nan 0.000 0.535 874 Y N 1.645 121.904 120.300 -0.068 0.000 2.181 874 Y HA -0.240 4.309 4.550 -0.000 0.000 0.288 874 Y C 2.285 178.136 175.900 -0.082 0.000 1.146 874 Y CA 2.625 60.624 58.100 -0.168 0.000 1.164 874 Y CB -0.508 37.883 38.460 -0.115 0.000 0.982 874 Y HN -0.155 nan 8.280 nan 0.000 0.515 875 E N 0.650 120.874 120.200 0.040 0.000 2.077 875 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 875 E C 2.297 178.862 176.600 -0.058 0.000 0.989 875 E CA 1.794 58.164 56.400 -0.051 0.000 0.800 875 E CB -0.426 29.300 29.700 0.044 0.000 0.746 875 E HN 0.649 nan 8.360 nan 0.000 0.452 876 I N 0.791 121.382 120.570 0.035 0.000 2.394 876 I HA -0.214 3.956 4.170 -0.001 0.000 0.251 876 I C 2.355 178.511 176.117 0.065 0.000 1.136 876 I CA 0.873 62.230 61.300 0.095 0.000 1.425 876 I CB -0.135 37.989 38.000 0.208 0.000 1.079 876 I HN -0.007 nan 8.210 nan 0.000 0.425 877 K N 0.958 121.335 120.400 -0.039 0.000 2.097 877 K HA -0.175 4.145 4.320 -0.001 0.000 0.206 877 K C 2.134 178.661 176.600 -0.120 0.000 1.049 877 K CA 1.309 57.529 56.287 -0.112 0.000 0.933 877 K CB -0.014 32.310 32.500 -0.293 0.000 0.717 877 K HN 0.194 nan 8.250 nan 0.000 0.442 878 K N 0.672 120.950 120.400 -0.204 0.000 2.026 878 K HA -0.087 4.232 4.320 -0.001 0.000 0.208 878 K C 2.022 178.587 176.600 -0.058 0.000 1.048 878 K CA 1.219 57.395 56.287 -0.185 0.000 0.929 878 K CB -0.061 32.271 32.500 -0.281 0.000 0.713 878 K HN 0.057 nan 8.250 nan 0.000 0.439 879 I N 1.554 122.121 120.570 -0.005 0.000 2.142 879 I HA -0.327 3.842 4.170 -0.001 0.000 0.240 879 I C 1.721 177.976 176.117 0.230 0.000 1.078 879 I CA 1.115 62.473 61.300 0.097 0.000 1.343 879 I CB -0.370 37.694 38.000 0.106 0.000 1.046 879 I HN 0.185 nan 8.210 nan 0.000 0.405 880 N N 1.201 120.030 118.700 0.214 0.000 2.192 880 N HA -0.180 4.559 4.740 -0.001 0.000 0.188 880 N C 1.792 177.465 175.510 0.271 0.000 1.013 880 N CA 1.578 54.799 53.050 0.286 0.000 0.863 880 N CB -0.499 38.092 38.487 0.173 0.000 0.990 880 N HN 0.403 nan 8.380 nan 0.000 0.430 881 A N 1.003 123.898 122.820 0.125 0.000 2.070 881 A HA -0.083 4.237 4.320 -0.001 0.000 0.220 881 A C 1.839 179.456 177.584 0.054 0.000 1.159 881 A CA 0.999 53.075 52.037 0.064 0.000 0.656 881 A CB -0.340 18.655 19.000 -0.009 0.000 0.800 881 A HN 0.309 nan 8.150 nan 0.000 0.453 882 N N -1.009 117.712 118.700 0.034 0.000 2.457 882 N HA 0.015 4.754 4.740 -0.001 0.000 0.180 882 N C -0.689 174.668 175.510 -0.256 0.000 1.050 882 N CA 0.482 53.440 53.050 -0.154 0.000 0.906 882 N CB -0.006 38.299 38.487 -0.304 0.000 0.968 882 N HN 0.472 nan 8.380 nan 0.000 0.445 883 F N 0.690 120.677 119.950 0.061 0.000 2.405 883 F HA 0.200 4.727 4.527 -0.001 0.000 0.355 883 F C 1.851 177.704 175.800 0.088 0.000 1.121 883 F CA -0.637 57.420 58.000 0.095 0.000 1.112 883 F CB 1.304 40.385 39.000 0.135 0.000 1.126 883 F HN -0.183 nan 8.300 nan 0.000 0.481 884 T N 0.805 115.484 114.554 0.209 0.000 2.635 884 T HA -0.236 4.114 4.350 -0.001 0.000 0.267 884 T C 1.337 176.131 174.700 0.155 0.000 1.040 884 T CA 1.524 63.708 62.100 0.140 0.000 1.156 884 T CB -0.134 68.795 68.868 0.102 0.000 0.863 884 T HN 0.467 nan 8.240 nan 0.000 0.430 885 N N 0.759 119.579 118.700 0.199 0.000 2.338 885 N HA 0.293 5.033 4.740 -0.001 0.000 0.251 885 N C -0.542 175.084 175.510 0.193 0.000 1.199 885 N CA -0.066 53.081 53.050 0.162 0.000 0.879 885 N CB 0.159 38.717 38.487 0.119 0.000 1.159 885 N HN 0.374 nan 8.380 nan 0.000 0.514 886 L N 0.604 121.960 121.223 0.221 0.000 2.456 886 L HA 0.105 4.444 4.340 -0.001 0.000 0.272 886 L C 0.559 177.489 176.870 0.100 0.000 1.189 886 L CA 0.548 55.498 54.840 0.184 0.000 0.846 886 L CB 0.498 42.652 42.059 0.159 0.000 1.111 886 L HN 0.005 nan 8.230 nan 0.000 0.475 887 D N 3.037 123.480 120.400 0.072 0.000 2.462 887 D HA 0.307 4.947 4.640 -0.001 0.000 0.245 887 D C -1.281 174.982 176.300 -0.063 0.000 1.122 887 D CA -0.310 53.702 54.000 0.019 0.000 0.864 887 D CB 1.763 42.590 40.800 0.046 0.000 1.098 887 D HN 0.078 nan 8.370 nan 0.000 0.541 888 V N 4.497 124.328 119.914 -0.139 0.000 2.384 888 V HA 0.356 4.476 4.120 -0.001 0.000 0.287 888 V C 0.198 176.209 176.094 -0.138 0.000 1.020 888 V CA -0.670 61.460 62.300 -0.283 0.000 0.850 888 V CB 1.643 33.183 31.823 -0.472 0.000 0.987 888 V HN 0.329 nan 8.190 nan 0.000 0.436 889 K N 3.382 123.722 120.400 -0.100 0.000 2.182 889 K HA 0.599 4.919 4.320 -0.001 0.000 0.262 889 K C -0.703 175.766 176.600 -0.219 0.000 0.957 889 K CA -0.679 55.526 56.287 -0.138 0.000 0.842 889 K CB 2.018 34.462 32.500 -0.094 0.000 1.099 889 K HN 0.617 nan 8.250 nan 0.000 0.438 890 E N 1.808 121.783 120.200 -0.375 0.000 2.216 890 E HA 0.368 4.718 4.350 -0.001 0.000 0.279 890 E C -1.129 174.980 176.600 -0.818 0.000 0.997 890 E CA -0.218 55.853 56.400 -0.547 0.000 0.817 890 E CB 0.742 30.158 29.700 -0.473 0.000 1.096 890 E HN 0.237 nan 8.360 nan 0.000 0.393 891 F N 1.903 121.458 119.950 -0.658 0.000 2.577 891 F HA 0.494 5.020 4.527 -0.001 0.000 0.318 891 F C -0.415 175.072 175.800 -0.522 0.000 1.065 891 F CA -1.056 56.670 58.000 -0.456 0.000 0.929 891 F CB 1.218 40.032 39.000 -0.310 0.000 1.237 891 F HN 0.201 nan 8.300 nan 0.000 0.468 892 I N 3.151 123.667 120.570 -0.091 0.000 2.509 892 I HA 0.388 4.557 4.170 -0.001 0.000 0.293 892 I C -2.499 173.587 176.117 -0.053 0.000 1.020 892 I CA -3.317 57.936 61.300 -0.077 0.000 1.088 892 I CB 1.902 39.886 38.000 -0.027 0.000 1.267 892 I HN 0.211 nan 8.210 nan 0.000 0.430 893 P HA 0.185 nan 4.420 nan 0.000 0.276 893 P C -0.388 176.864 177.300 -0.081 0.000 1.230 893 P CA -0.557 62.510 63.100 -0.056 0.000 0.776 893 P CB 0.473 32.154 31.700 -0.031 0.000 0.888 894 L N 6.270 127.413 121.223 -0.134 0.000 2.453 894 L HA 0.184 4.524 4.340 -0.001 0.000 0.272 894 L C -1.773 175.073 176.870 -0.041 0.000 1.182 894 L CA -1.309 53.380 54.840 -0.252 0.000 0.858 894 L CB -0.873 40.901 42.059 -0.475 0.000 1.120 894 L HN 0.320 nan 8.230 nan 0.000 0.474 895 P HA 0.129 nan 4.420 nan 0.000 0.267 895 P C 0.753 178.202 177.300 0.249 0.000 1.209 895 P CA 0.584 63.778 63.100 0.157 0.000 0.763 895 P CB 0.759 32.590 31.700 0.217 0.000 0.816 896 G N 3.005 111.859 108.800 0.091 0.000 2.176 896 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.253 896 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.253 896 G C -0.046 174.640 174.900 -0.356 0.000 0.979 896 G CA -0.037 45.016 45.100 -0.079 0.000 0.641 896 G HN 0.707 nan 8.290 nan 0.000 0.530 897 H N -0.335 118.769 119.070 0.056 0.000 2.429 897 H HA 0.409 4.965 4.556 -0.001 0.000 0.231 897 H C -1.830 173.490 175.328 -0.014 0.000 1.416 897 H CA -1.269 54.796 56.048 0.029 0.000 1.443 897 H CB 1.344 31.132 29.762 0.045 0.000 1.591 897 H HN 0.121 nan 8.280 nan 0.000 0.507 898 P HA -0.153 nan 4.420 nan 0.000 0.221 898 P C 0.741 178.040 177.300 -0.002 0.000 1.145 898 P CA 1.233 64.339 63.100 0.010 0.000 0.795 898 P CB 0.456 32.154 31.700 -0.004 0.000 0.775 899 D N -1.556 118.853 120.400 0.015 0.000 2.349 899 D HA 0.025 4.664 4.640 -0.001 0.000 0.214 899 D C 0.322 176.606 176.300 -0.026 0.000 1.063 899 D CA 0.549 54.541 54.000 -0.013 0.000 0.847 899 D CB 0.105 40.903 40.800 -0.003 0.000 0.933 899 D HN 0.139 nan 8.370 nan 0.000 0.513 900 E N 1.028 121.228 120.200 0.000 0.000 2.081 900 E HA 0.306 4.655 4.350 -0.001 0.000 0.276 900 E C -0.094 176.463 176.600 -0.073 0.000 0.950 900 E CA -0.306 56.074 56.400 -0.033 0.000 0.776 900 E CB 1.752 31.440 29.700 -0.020 0.000 1.094 900 E HN 0.159 nan 8.360 nan 0.000 0.402 901 L N 2.029 123.193 121.223 -0.097 0.000 2.344 901 L HA 0.565 4.904 4.340 -0.001 0.000 0.272 901 L C 0.061 176.945 176.870 0.024 0.000 1.035 901 L CA -1.089 53.707 54.840 -0.073 0.000 0.807 901 L CB 1.788 43.717 42.059 -0.218 0.000 1.237 901 L HN 0.136 nan 8.230 nan 0.000 0.442 902 V N 1.745 121.685 119.914 0.045 0.000 2.656 902 V HA 0.261 4.380 4.120 -0.001 0.000 0.307 902 V C -0.273 175.810 176.094 -0.018 0.000 1.051 902 V CA -0.524 61.740 62.300 -0.061 0.000 0.893 902 V CB 2.090 33.614 31.823 -0.498 0.000 0.999 902 V HN 0.869 nan 8.190 nan 0.000 0.426 903 E N 4.160 124.257 120.200 -0.172 0.000 2.417 903 E HA -0.015 4.334 4.350 -0.001 0.000 0.261 903 E C 0.178 176.584 176.600 -0.323 0.000 1.000 903 E CA 0.221 56.275 56.400 -0.576 0.000 0.919 903 E CB 0.576 29.989 29.700 -0.479 0.000 0.955 903 E HN 0.719 nan 8.360 nan 0.000 0.455 904 Y N 4.844 124.882 120.300 -0.437 0.000 2.181 904 Y HA -0.193 4.356 4.550 -0.001 0.000 0.288 904 Y C 2.232 178.048 175.900 -0.141 0.000 1.146 904 Y CA 2.659 60.619 58.100 -0.234 0.000 1.164 904 Y CB -0.373 37.979 38.460 -0.179 0.000 0.982 904 Y HN 0.615 nan 8.280 nan 0.000 0.515 905 K N 0.553 120.806 120.400 -0.244 0.000 2.283 905 K HA -0.083 4.236 4.320 -0.001 0.000 0.202 905 K C 1.829 178.306 176.600 -0.204 0.000 1.048 905 K CA 1.462 57.606 56.287 -0.238 0.000 0.948 905 K CB -0.616 31.816 32.500 -0.114 0.000 0.742 905 K HN 0.450 nan 8.250 nan 0.000 0.458 906 E N 0.576 120.661 120.200 -0.192 0.000 2.058 906 E HA -0.112 4.237 4.350 -0.001 0.000 0.194 906 E C 2.066 178.589 176.600 -0.129 0.000 0.997 906 E CA 1.427 57.750 56.400 -0.128 0.000 0.801 906 E CB -0.164 29.464 29.700 -0.120 0.000 0.746 906 E HN 0.625 nan 8.360 nan 0.000 0.450 907 L N 0.376 121.479 121.223 -0.199 0.000 2.093 907 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 907 L C 2.664 179.438 176.870 -0.160 0.000 1.085 907 L CA 0.628 55.373 54.840 -0.160 0.000 0.755 907 L CB -0.467 41.495 42.059 -0.162 0.000 0.904 907 L HN 0.110 nan 8.230 nan 0.000 0.435 908 L N -0.215 120.849 121.223 -0.266 0.000 2.017 908 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 908 L C 2.749 179.552 176.870 -0.112 0.000 1.073 908 L CA 1.492 56.207 54.840 -0.209 0.000 0.745 908 L CB -1.298 40.597 42.059 -0.273 0.000 0.894 908 L HN 0.322 nan 8.230 nan 0.000 0.432 909 G N 0.341 109.080 108.800 -0.102 0.000 2.491 909 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.218 909 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.218 909 G C 1.621 176.505 174.900 -0.027 0.000 1.180 909 G CA 0.857 45.925 45.100 -0.053 0.000 0.774 909 G HN 0.231 nan 8.290 nan 0.000 0.562 910 L N 0.116 121.329 121.223 -0.016 0.000 2.042 910 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 910 L C 2.790 179.666 176.870 0.009 0.000 1.076 910 L CA 1.760 56.610 54.840 0.017 0.000 0.749 910 L CB -0.406 41.685 42.059 0.054 0.000 0.893 910 L HN 0.415 nan 8.230 nan 0.000 0.432 911 E N 0.671 120.866 120.200 -0.009 0.000 2.007 911 E HA -0.285 4.065 4.350 -0.001 0.000 0.194 911 E C 2.465 179.062 176.600 -0.006 0.000 0.999 911 E CA 1.956 58.352 56.400 -0.005 0.000 0.811 911 E CB -0.044 29.645 29.700 -0.017 0.000 0.762 911 E HN 0.332 nan 8.360 nan 0.000 0.450 912 K N 1.098 121.489 120.400 -0.016 0.000 2.189 912 K HA -0.199 4.121 4.320 -0.001 0.000 0.207 912 K C 1.903 178.501 176.600 -0.004 0.000 1.046 912 K CA 2.346 58.626 56.287 -0.011 0.000 0.928 912 K CB -1.253 31.236 32.500 -0.018 0.000 0.720 912 K HN 0.582 nan 8.250 nan 0.000 0.458 913 M N -2.624 116.976 119.600 -0.001 0.000 2.431 913 M HA 0.402 4.882 4.480 -0.001 0.000 0.237 913 M C 1.242 177.547 176.300 0.008 0.000 1.130 913 M CA 0.460 55.763 55.300 0.004 0.000 1.002 913 M CB 0.065 32.668 32.600 0.005 0.000 1.524 913 M HN 0.369 nan 8.290 nan 0.000 0.482 914 G N 2.140 110.946 108.800 0.009 0.000 2.212 914 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.255 914 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.255 914 G C -0.543 174.367 174.900 0.017 0.000 1.062 914 G CA -0.336 44.772 45.100 0.012 0.000 0.815 914 G HN 0.569 nan 8.290 nan 0.000 0.497 915 R N -0.396 120.117 120.500 0.023 0.000 2.445 915 R HA 0.427 4.766 4.340 -0.001 0.000 0.308 915 R C -0.030 176.296 176.300 0.043 0.000 0.961 915 R CA -0.718 55.401 56.100 0.032 0.000 0.862 915 R CB 1.559 31.882 30.300 0.039 0.000 1.144 915 R HN 0.136 nan 8.270 nan 0.000 0.447 916 D N 1.171 121.598 120.400 0.045 0.000 2.369 916 D HA 0.026 4.665 4.640 -0.001 0.000 0.211 916 D C -0.468 175.882 176.300 0.083 0.000 1.077 916 D CA 0.462 54.497 54.000 0.057 0.000 0.842 916 D CB 0.703 41.530 40.800 0.046 0.000 0.947 916 D HN 0.420 nan 8.370 nan 0.000 0.509 917 E N 0.220 120.468 120.200 0.081 0.000 2.156 917 E HA 0.130 4.480 4.350 -0.001 0.000 0.279 917 E C -1.147 175.549 176.600 0.160 0.000 0.965 917 E CA -0.761 55.699 56.400 0.099 0.000 0.789 917 E CB 1.442 31.168 29.700 0.043 0.000 1.098 917 E HN 0.139 nan 8.360 nan 0.000 0.397 918 Y N 3.627 123.990 120.300 0.105 0.000 2.335 918 Y HA 0.298 4.848 4.550 -0.001 0.000 0.339 918 Y C -1.008 174.989 175.900 0.162 0.000 0.987 918 Y CA -0.719 57.452 58.100 0.118 0.000 1.140 918 Y CB 0.644 39.178 38.460 0.124 0.000 1.173 918 Y HN 0.179 nan 8.280 nan 0.000 0.486 919 V N 5.663 125.270 119.914 -0.512 0.000 2.427 919 V HA 0.342 4.462 4.120 -0.001 0.000 0.286 919 V C -0.153 175.580 176.094 -0.601 0.000 1.034 919 V CA -0.699 61.372 62.300 -0.382 0.000 0.893 919 V CB 1.384 33.085 31.823 -0.204 0.000 0.982 919 V HN 0.797 nan 8.190 nan 0.000 0.452 920 S N 3.369 118.905 115.700 -0.274 0.000 2.520 920 S HA 0.476 4.946 4.470 -0.001 0.000 0.324 920 S C 1.189 175.745 174.600 -0.073 0.000 1.069 920 S CA 0.037 58.148 58.200 -0.149 0.000 1.121 920 S CB 0.997 64.266 63.200 0.115 0.000 0.971 920 S HN 0.964 nan 8.310 nan 0.000 0.463 921 G N 4.344 113.097 108.800 -0.079 0.000 2.402 921 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.216 921 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.216 921 G C 1.356 176.242 174.900 -0.025 0.000 1.162 921 G CA 0.656 45.727 45.100 -0.048 0.000 0.777 921 G HN 0.648 nan 8.290 nan 0.000 0.539 922 K N -0.075 120.317 120.400 -0.014 0.000 2.113 922 K HA 0.055 4.375 4.320 -0.001 0.000 0.208 922 K C 2.275 178.871 176.600 -0.005 0.000 1.047 922 K CA 1.004 57.288 56.287 -0.005 0.000 0.928 922 K CB -0.287 32.214 32.500 0.002 0.000 0.716 922 K HN 0.356 nan 8.250 nan 0.000 0.446 923 L N -0.474 120.744 121.223 -0.008 0.000 2.554 923 L HA 0.123 4.462 4.340 -0.001 0.000 0.225 923 L C -0.059 176.805 176.870 -0.010 0.000 1.104 923 L CA 0.095 54.925 54.840 -0.016 0.000 0.866 923 L CB -0.060 41.966 42.059 -0.055 0.000 1.047 923 L HN 0.205 nan 8.230 nan 0.000 0.468 924 E N 0.103 120.292 120.200 -0.018 0.000 2.440 924 E HA -0.202 4.148 4.350 -0.001 0.000 0.246 924 E C -0.392 176.174 176.600 -0.057 0.000 1.165 924 E CA 0.521 56.901 56.400 -0.033 0.000 0.726 924 E CB -1.051 28.635 29.700 -0.023 0.000 1.271 924 E HN 0.118 nan 8.360 nan 0.000 0.397 925 K N -0.562 119.796 120.400 -0.071 0.000 2.385 925 K HA 0.669 4.988 4.320 -0.001 0.000 0.248 925 K C -0.404 176.023 176.600 -0.288 0.000 0.955 925 K CA -0.606 55.556 56.287 -0.207 0.000 0.816 925 K CB 2.638 34.970 32.500 -0.280 0.000 1.250 925 K HN 0.042 nan 8.250 nan 0.000 0.434 926 V N 2.449 122.103 119.914 -0.434 0.000 2.581 926 V HA 0.679 4.798 4.120 -0.001 0.000 0.303 926 V C -0.985 174.805 176.094 -0.506 0.000 1.041 926 V CA -0.696 61.425 62.300 -0.298 0.000 0.907 926 V CB 1.093 32.826 31.823 -0.150 0.000 0.994 926 V HN 0.749 nan 8.190 nan 0.000 0.442 927 F N 1.242 121.243 119.950 0.085 0.000 2.577 927 F HA 0.519 5.046 4.527 -0.001 0.000 0.318 927 F C 0.472 176.347 175.800 0.125 0.000 1.065 927 F CA -0.679 57.401 58.000 0.132 0.000 0.929 927 F CB 2.110 41.239 39.000 0.214 0.000 1.237 927 F HN 0.373 nan 8.300 nan 0.000 0.468 928 S N 1.074 116.940 115.700 0.277 0.000 2.465 928 S HA 0.298 4.768 4.470 -0.001 0.000 0.279 928 S C 0.828 175.531 174.600 0.172 0.000 1.201 928 S CA -0.603 57.702 58.200 0.176 0.000 1.053 928 S CB 0.761 64.034 63.200 0.121 0.000 0.953 928 S HN 0.498 nan 8.310 nan 0.000 0.488 929 V N 5.509 125.510 119.914 0.146 0.000 2.255 929 V HA -0.175 3.945 4.120 -0.001 0.000 0.247 929 V C 2.701 178.841 176.094 0.076 0.000 1.051 929 V CA 2.471 64.835 62.300 0.106 0.000 1.018 929 V CB -1.217 30.659 31.823 0.088 0.000 0.641 929 V HN 1.014 nan 8.190 nan 0.000 0.445 930 S N 0.883 116.625 115.700 0.070 0.000 2.355 930 S HA -0.210 4.260 4.470 -0.001 0.000 0.222 930 S C 2.226 176.866 174.600 0.066 0.000 1.031 930 S CA 1.790 60.025 58.200 0.059 0.000 0.993 930 S CB -0.735 62.494 63.200 0.049 0.000 0.859 930 S HN 0.598 nan 8.310 nan 0.000 0.453 931 K N 1.516 121.960 120.400 0.074 0.000 2.074 931 K HA 0.042 4.361 4.320 -0.001 0.000 0.209 931 K C 2.173 178.820 176.600 0.079 0.000 1.048 931 K CA 1.962 58.294 56.287 0.075 0.000 0.926 931 K CB -1.285 31.266 32.500 0.085 0.000 0.713 931 K HN 0.679 nan 8.250 nan 0.000 0.444 932 M N -0.196 119.457 119.600 0.088 0.000 2.156 932 M HA 0.083 4.562 4.480 -0.001 0.000 0.264 932 M C 2.496 178.853 176.300 0.095 0.000 1.067 932 M CA 1.209 56.556 55.300 0.078 0.000 1.131 932 M CB -0.254 32.379 32.600 0.055 0.000 1.368 932 M HN 0.230 nan 8.290 nan 0.000 0.416 933 L N 0.233 121.519 121.223 0.105 0.000 2.042 933 L HA -0.261 4.079 4.340 -0.001 0.000 0.210 933 L C 1.832 178.777 176.870 0.126 0.000 1.076 933 L CA 1.091 56.022 54.840 0.153 0.000 0.749 933 L CB -0.807 41.312 42.059 0.100 0.000 0.893 933 L HN 0.288 nan 8.230 nan 0.000 0.432 934 D N -0.710 119.740 120.400 0.083 0.000 2.218 934 D HA -0.145 4.494 4.640 -0.001 0.000 0.204 934 D C 2.331 178.659 176.300 0.046 0.000 0.976 934 D CA 1.446 55.482 54.000 0.061 0.000 0.853 934 D CB -0.097 40.733 40.800 0.050 0.000 0.939 934 D HN 0.328 nan 8.370 nan 0.000 0.481 935 S N -0.726 115.003 115.700 0.048 0.000 2.515 935 S HA -0.035 4.434 4.470 -0.001 0.000 0.231 935 S C 1.679 176.281 174.600 0.003 0.000 0.987 935 S CA 0.499 58.717 58.200 0.029 0.000 0.936 935 S CB 0.171 63.392 63.200 0.035 0.000 0.766 935 S HN 0.096 nan 8.310 nan 0.000 0.528 936 V N -0.366 119.551 119.914 0.005 0.000 3.371 936 V HA 0.566 4.685 4.120 -0.001 0.000 0.246 936 V C 0.183 176.246 176.094 -0.051 0.000 1.303 936 V CA 0.197 62.456 62.300 -0.068 0.000 1.156 936 V CB 0.518 32.267 31.823 -0.122 0.000 0.929 936 V HN 0.518 nan 8.190 nan 0.000 0.459 937 I N -0.633 119.958 120.570 0.036 0.000 2.722 937 I HA 0.373 4.543 4.170 -0.001 0.000 0.292 937 I C 0.006 176.163 176.117 0.067 0.000 1.267 937 I CA -0.034 61.305 61.300 0.064 0.000 1.036 937 I CB 2.436 40.528 38.000 0.153 0.000 1.281 937 I HN 0.030 nan 8.210 nan 0.000 0.423 938 S N 3.737 119.464 115.700 0.044 0.000 2.617 938 S HA 0.263 4.732 4.470 -0.001 0.000 0.255 938 S C 0.241 174.868 174.600 0.045 0.000 1.318 938 S CA -0.348 57.875 58.200 0.037 0.000 0.978 938 S CB 0.401 63.615 63.200 0.023 0.000 0.961 938 S HN 0.619 nan 8.310 nan 0.000 0.582 939 K N 2.031 122.452 120.400 0.035 0.000 2.363 939 K HA 0.253 4.572 4.320 -0.001 0.000 0.289 939 K C 0.039 176.656 176.600 0.029 0.000 1.063 939 K CA -0.111 56.196 56.287 0.032 0.000 0.967 939 K CB -0.417 32.098 32.500 0.026 0.000 0.987 939 K HN 0.529 nan 8.250 nan 0.000 0.473 940 E N 0.000 120.220 120.200 0.033 0.000 2.725 940 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 940 E CA 0.000 56.417 56.400 0.028 0.000 0.976 940 E CB 0.000 29.722 29.700 0.037 0.000 0.812 940 E HN 0.000 nan 8.360 nan 0.000 0.440