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 2rfe_1_B DATA FIRST_RESID 679 DATA SEQUENCE LLRILKETEF KKIKVLGSGA FGTVYKGLWI PEGEKVKIPV AIKELREATS DATA SEQUENCE PKANKEILDE AYVMASVDNP HVCRLLGICL TSTVQLITQL MPFGCLLDYV DATA SEQUENCE REHKDNIGSQ YLLNWCVQIA EGMNYLEDRR LVHRDLAARN VLVKTPQHVK DATA SEQUENCE ITDFGLAKLL GXXXXXXXXX XXKVPIKWMA LESILHRIYT HQSDVWSYGV DATA SEQUENCE TVWELMTFGS KPYDGIPASE ISSILEKGER LPQPPICTID VYMIMVKCWM DATA SEQUENCE IDADSRPKFR ELIIEFSKMA RDPQRYLVIQ GXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXVVD 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 679 L HA 0.000 nan 4.340 nan 0.000 0.249 679 L C 0.000 176.882 176.870 0.020 0.000 1.165 679 L CA 0.000 54.856 54.840 0.028 0.000 0.813 679 L CB 0.000 42.081 42.059 0.037 0.000 0.961 680 L N 2.075 123.309 121.223 0.017 0.000 2.680 680 L HA 0.597 4.924 4.340 -0.021 0.000 0.260 680 L C -1.259 175.612 176.870 0.001 0.000 0.975 680 L CA -0.343 54.493 54.840 -0.006 0.000 0.920 680 L CB 1.148 43.199 42.059 -0.014 0.000 1.234 680 L HN 0.587 nan 8.230 nan 0.000 0.429 681 R N 4.848 125.353 120.500 0.007 0.000 2.623 681 R HA 0.336 4.663 4.340 -0.021 0.000 0.271 681 R C 0.129 176.425 176.300 -0.006 0.000 1.043 681 R CA -0.291 55.840 56.100 0.051 0.000 1.083 681 R CB 0.607 31.005 30.300 0.163 0.000 0.974 681 R HN 0.617 nan 8.270 nan 0.000 0.436 682 I N 4.751 125.340 120.570 0.031 0.000 3.637 682 I HA 0.076 4.233 4.170 -0.021 0.000 0.342 682 I C 0.493 176.633 176.117 0.039 0.000 1.545 682 I CA -0.477 60.828 61.300 0.008 0.000 1.126 682 I CB -0.971 37.039 38.000 0.016 0.000 1.375 682 I HN 0.394 nan 8.210 nan 0.000 0.467 683 L N 0.337 121.600 121.223 0.065 0.000 2.613 683 L HA 0.092 4.420 4.340 -0.021 0.000 0.304 683 L C 0.662 177.628 176.870 0.161 0.000 1.266 683 L CA 0.377 55.310 54.840 0.154 0.000 0.868 683 L CB -0.641 41.550 42.059 0.219 0.000 1.111 683 L HN 0.338 nan 8.230 nan 0.000 0.515 684 K N 1.219 121.745 120.400 0.211 0.000 2.166 684 K HA 0.320 4.627 4.320 -0.021 0.000 0.245 684 K C 0.963 177.720 176.600 0.262 0.000 0.967 684 K CA -0.136 56.268 56.287 0.195 0.000 0.863 684 K CB 0.667 33.235 32.500 0.113 0.000 1.107 684 K HN 0.783 nan 8.250 nan 0.000 0.436 685 E N 0.364 120.676 120.200 0.188 0.000 2.335 685 E HA -0.331 4.006 4.350 -0.021 0.000 0.236 685 E C 1.709 178.210 176.600 -0.165 0.000 1.103 685 E CA 2.670 59.062 56.400 -0.013 0.000 1.010 685 E CB -1.103 28.569 29.700 -0.047 0.000 0.859 685 E HN 0.925 nan 8.360 nan 0.000 0.473 686 T N -2.116 112.422 114.554 -0.026 0.000 3.163 686 T HA 0.056 4.393 4.350 -0.021 0.000 0.260 686 T C 1.721 176.452 174.700 0.051 0.000 1.156 686 T CA 1.414 63.498 62.100 -0.026 0.000 1.072 686 T CB -0.093 68.777 68.868 0.002 0.000 0.937 686 T HN 0.414 nan 8.240 nan 0.000 0.528 687 E N 0.811 121.135 120.200 0.207 0.000 2.447 687 E HA 0.443 4.780 4.350 -0.021 0.000 0.195 687 E C 0.413 177.338 176.600 0.542 0.000 1.028 687 E CA 0.032 56.647 56.400 0.359 0.000 0.876 687 E CB -0.431 29.553 29.700 0.473 0.000 0.885 687 E HN 0.893 nan 8.360 nan 0.000 0.500 688 F N -3.156 116.893 119.950 0.165 0.000 2.662 688 F HA 0.844 5.359 4.527 -0.021 0.000 0.312 688 F C -1.080 174.754 175.800 0.057 0.000 1.113 688 F CA -2.164 55.927 58.000 0.152 0.000 0.951 688 F CB 1.524 40.596 39.000 0.120 0.000 1.344 688 F HN -0.311 nan 8.300 nan 0.000 0.462 689 K N 1.636 122.037 120.400 0.003 0.000 2.525 689 K HA 0.335 4.642 4.320 -0.021 0.000 0.254 689 K C -1.524 175.079 176.600 0.004 0.000 0.934 689 K CA -0.721 55.496 56.287 -0.117 0.000 0.802 689 K CB 2.757 35.214 32.500 -0.072 0.000 1.295 689 K HN 0.823 nan 8.250 nan 0.000 0.433 690 K N 3.486 123.848 120.400 -0.064 0.000 2.258 690 K HA 0.343 4.651 4.320 -0.021 0.000 0.284 690 K C 1.004 177.626 176.600 0.037 0.000 1.051 690 K CA -0.095 56.181 56.287 -0.017 0.000 0.923 690 K CB 0.989 33.350 32.500 -0.233 0.000 1.046 690 K HN 0.430 nan 8.250 nan 0.000 0.474 691 I N 1.128 121.755 120.570 0.094 0.000 2.681 691 I HA 0.010 4.168 4.170 -0.021 0.000 0.247 691 I C 0.750 176.929 176.117 0.103 0.000 1.091 691 I CA 0.386 61.734 61.300 0.080 0.000 1.442 691 I CB 0.237 38.279 38.000 0.069 0.000 1.219 691 I HN 0.424 nan 8.210 nan 0.000 0.451 692 K N 1.934 122.412 120.400 0.131 0.000 2.422 692 K HA 0.403 4.710 4.320 -0.021 0.000 0.251 692 K C -1.026 175.651 176.600 0.127 0.000 0.933 692 K CA -0.522 55.831 56.287 0.110 0.000 0.798 692 K CB 2.752 35.287 32.500 0.058 0.000 1.238 692 K HN -0.017 nan 8.250 nan 0.000 0.428 693 V N 3.240 123.187 119.914 0.056 0.000 2.530 693 V HA 0.232 4.339 4.120 -0.021 0.000 0.282 693 V C 0.796 176.816 176.094 -0.123 0.000 1.048 693 V CA -0.177 62.027 62.300 -0.160 0.000 0.997 693 V CB 0.787 32.443 31.823 -0.279 0.000 0.987 693 V HN 0.844 nan 8.190 nan 0.000 0.477 694 L N 4.245 125.377 121.223 -0.152 0.000 2.221 694 L HA 0.685 5.012 4.340 -0.021 0.000 0.202 694 L C 1.273 178.084 176.870 -0.099 0.000 1.074 694 L CA 1.138 55.927 54.840 -0.085 0.000 0.795 694 L CB -0.193 41.836 42.059 -0.049 0.000 0.960 694 L HN 1.047 nan 8.230 nan 0.000 0.458 695 G N -1.365 107.346 108.800 -0.148 0.000 2.338 695 G HA2 0.380 4.328 3.960 -0.021 0.000 0.295 695 G HA3 0.380 4.328 3.960 -0.021 0.000 0.295 695 G C -1.826 172.998 174.900 -0.127 0.000 1.461 695 G CA -0.224 44.809 45.100 -0.112 0.000 0.817 695 G HN -0.176 nan 8.290 nan 0.000 0.556 696 S N -0.795 114.857 115.700 -0.079 0.000 2.614 696 S HA 0.797 5.254 4.470 -0.021 0.000 0.288 696 S C 0.495 175.092 174.600 -0.005 0.000 1.137 696 S CA 0.527 58.696 58.200 -0.052 0.000 0.992 696 S CB 1.064 64.230 63.200 -0.058 0.000 1.026 696 S HN 1.733 nan 8.310 nan 0.000 0.486 697 G N 1.927 110.745 108.800 0.030 0.000 2.702 697 G HA2 0.631 4.578 3.960 -0.021 0.000 0.254 697 G HA3 0.631 4.578 3.960 -0.021 0.000 0.254 697 G C 0.995 175.953 174.900 0.096 0.000 1.380 697 G CA -0.143 45.000 45.100 0.072 0.000 1.042 697 G HN 1.050 nan 8.290 nan 0.000 0.557 698 A N -1.226 121.688 122.820 0.156 0.000 1.968 698 A HA 0.198 4.505 4.320 -0.021 0.000 0.217 698 A C 1.805 179.354 177.584 -0.059 0.000 1.169 698 A CA 1.009 53.075 52.037 0.047 0.000 0.638 698 A CB -0.390 18.627 19.000 0.029 0.000 0.812 698 A HN 0.401 nan 8.150 nan 0.000 0.446 699 F N -0.386 119.553 119.950 -0.018 0.000 2.780 699 F HA 0.386 4.901 4.527 -0.021 0.000 0.299 699 F C 1.449 177.243 175.800 -0.010 0.000 1.146 699 F CA 0.579 58.567 58.000 -0.019 0.000 1.428 699 F CB -0.195 38.787 39.000 -0.030 0.000 1.115 699 F HN 0.409 nan 8.300 nan 0.000 0.583 700 G N -0.818 108.057 108.800 0.125 0.000 2.361 700 G HA2 0.157 4.105 3.960 -0.021 0.000 0.331 700 G HA3 0.157 4.105 3.960 -0.021 0.000 0.331 700 G C -0.967 173.975 174.900 0.070 0.000 1.324 700 G CA -1.001 44.151 45.100 0.086 0.000 0.984 700 G HN -0.095 nan 8.290 nan 0.000 0.586 701 T N -0.356 114.241 114.554 0.072 0.000 2.922 701 T HA 0.627 4.965 4.350 -0.021 0.000 0.285 701 T C 0.140 174.834 174.700 -0.009 0.000 1.005 701 T CA -0.460 61.620 62.100 -0.032 0.000 1.061 701 T CB 1.820 70.609 68.868 -0.132 0.000 1.007 701 T HN 1.011 nan 8.240 nan 0.000 0.502 702 V N 2.527 122.339 119.914 -0.170 0.000 2.495 702 V HA 0.524 4.631 4.120 -0.021 0.000 0.298 702 V C -1.282 174.711 176.094 -0.168 0.000 1.031 702 V CA -0.952 61.325 62.300 -0.040 0.000 0.871 702 V CB 0.770 32.578 31.823 -0.024 0.000 0.988 702 V HN 0.784 nan 8.190 nan 0.000 0.432 703 Y N 1.655 121.971 120.300 0.027 0.000 2.524 703 Y HA 0.543 5.080 4.550 -0.021 0.000 0.344 703 Y C 0.160 176.081 175.900 0.035 0.000 1.012 703 Y CA -1.297 56.823 58.100 0.034 0.000 1.068 703 Y CB 1.660 40.151 38.460 0.051 0.000 1.249 703 Y HN 0.510 nan 8.280 nan 0.000 0.468 704 K N 1.233 121.753 120.400 0.200 0.000 2.276 704 K HA 0.668 4.976 4.320 -0.021 0.000 0.283 704 K C -0.202 176.488 176.600 0.150 0.000 1.044 704 K CA -0.070 56.294 56.287 0.129 0.000 0.944 704 K CB 0.412 32.962 32.500 0.084 0.000 1.012 704 K HN 0.978 nan 8.250 nan 0.000 0.472 705 G N 2.840 111.720 108.800 0.132 0.000 2.721 705 G HA2 0.520 4.467 3.960 -0.021 0.000 0.296 705 G HA3 0.520 4.467 3.960 -0.021 0.000 0.296 705 G C -1.716 173.271 174.900 0.145 0.000 1.383 705 G CA -0.837 44.348 45.100 0.141 0.000 0.788 705 G HN 0.512 nan 8.290 nan 0.000 0.500 706 L N -0.240 121.086 121.223 0.171 0.000 2.385 706 L HA 0.483 4.810 4.340 -0.021 0.000 0.273 706 L C -1.445 175.613 176.870 0.313 0.000 0.990 706 L CA -0.747 54.208 54.840 0.191 0.000 0.821 706 L CB 2.695 44.828 42.059 0.123 0.000 1.279 706 L HN 0.597 nan 8.230 nan 0.000 0.412 707 W N 5.484 126.837 121.300 0.087 0.000 2.282 707 W HA 0.615 5.263 4.660 -0.021 0.000 0.322 707 W C -0.502 176.059 176.519 0.070 0.000 1.011 707 W CA -1.048 56.358 57.345 0.101 0.000 1.392 707 W CB 1.222 30.718 29.460 0.059 0.000 1.215 707 W HN 0.289 nan 8.180 nan 0.000 0.394 708 I N 8.211 128.828 120.570 0.079 0.000 2.479 708 I HA 0.394 4.551 4.170 -0.021 0.000 0.279 708 I C -1.987 174.029 176.117 -0.167 0.000 1.102 708 I CA -2.236 58.999 61.300 -0.109 0.000 1.196 708 I CB -0.094 37.896 38.000 -0.016 0.000 1.427 708 I HN 0.246 nan 8.210 nan 0.000 0.503 709 P HA 0.362 nan 4.420 nan 0.000 0.267 709 P C 0.159 177.372 177.300 -0.145 0.000 1.209 709 P CA 0.856 63.780 63.100 -0.293 0.000 0.763 709 P CB 0.152 31.500 31.700 -0.587 0.000 0.816 710 E N 2.477 122.653 120.200 -0.040 0.000 3.025 710 E HA 0.253 4.591 4.350 -0.021 0.000 0.248 710 E C 1.184 177.755 176.600 -0.049 0.000 0.938 710 E CA 0.756 57.139 56.400 -0.028 0.000 0.958 710 E CB -1.038 28.666 29.700 0.005 0.000 0.898 710 E HN 0.853 nan 8.360 nan 0.000 0.537 711 G N 1.619 110.388 108.800 -0.051 0.000 1.742 711 G HA2 -0.113 3.835 3.960 -0.021 0.000 0.185 711 G HA3 -0.113 3.835 3.960 -0.021 0.000 0.185 711 G C 0.436 175.300 174.900 -0.061 0.000 1.174 711 G CA 0.279 45.348 45.100 -0.052 0.000 1.276 711 G HN 1.208 nan 8.290 nan 0.000 0.424 712 E N 1.619 121.771 120.200 -0.081 0.000 2.816 712 E HA 0.527 4.864 4.350 -0.021 0.000 0.260 712 E C 0.310 176.861 176.600 -0.082 0.000 1.414 712 E CA 0.426 56.780 56.400 -0.077 0.000 1.074 712 E CB 0.219 29.868 29.700 -0.085 0.000 1.123 712 E HN 1.259 nan 8.360 nan 0.000 0.664 713 K N -0.118 120.241 120.400 -0.070 0.000 3.016 713 K HA 0.516 4.824 4.320 -0.021 0.000 0.226 713 K C 0.263 176.821 176.600 -0.069 0.000 1.245 713 K CA 0.290 56.541 56.287 -0.061 0.000 1.174 713 K CB -0.522 31.954 32.500 -0.040 0.000 1.572 713 K HN 0.576 nan 8.250 nan 0.000 0.462 714 V N 0.748 120.598 119.914 -0.107 0.000 2.184 714 V HA 0.624 4.731 4.120 -0.021 0.000 0.262 714 V C 0.806 176.841 176.094 -0.097 0.000 1.209 714 V CA -0.426 61.807 62.300 -0.113 0.000 1.070 714 V CB -0.315 31.402 31.823 -0.176 0.000 1.244 714 V HN 0.598 nan 8.190 nan 0.000 0.477 715 K N 5.348 125.722 120.400 -0.044 0.000 2.315 715 K HA 0.526 4.833 4.320 -0.021 0.000 0.281 715 K C -0.361 176.254 176.600 0.024 0.000 1.086 715 K CA 0.362 56.647 56.287 -0.005 0.000 1.042 715 K CB -0.530 31.974 32.500 0.007 0.000 0.949 715 K HN 0.819 nan 8.250 nan 0.000 0.450 716 I N 4.779 125.386 120.570 0.063 0.000 2.312 716 I HA 0.228 4.385 4.170 -0.021 0.000 0.290 716 I C -2.358 173.864 176.117 0.176 0.000 1.008 716 I CA -2.491 58.889 61.300 0.133 0.000 1.226 716 I CB 2.270 40.405 38.000 0.226 0.000 1.371 716 I HN 0.376 nan 8.210 nan 0.000 0.468 717 P HA 0.127 nan 4.420 nan 0.000 0.282 717 P C -0.449 176.919 177.300 0.114 0.000 1.274 717 P CA -0.063 63.102 63.100 0.108 0.000 0.770 717 P CB 0.911 32.655 31.700 0.072 0.000 0.867 718 V N 1.141 121.122 119.914 0.113 0.000 3.204 718 V HA 0.988 5.095 4.120 -0.021 0.000 0.308 718 V C -1.136 174.989 176.094 0.053 0.000 1.324 718 V CA -1.544 60.798 62.300 0.071 0.000 1.042 718 V CB 1.478 33.327 31.823 0.044 0.000 1.167 718 V HN 0.376 nan 8.190 nan 0.000 0.478 719 A N 0.710 123.540 122.820 0.017 0.000 2.357 719 A HA 0.856 5.164 4.320 -0.021 0.000 0.295 719 A C -0.851 176.741 177.584 0.013 0.000 1.121 719 A CA -0.443 51.612 52.037 0.031 0.000 0.742 719 A CB 0.687 19.692 19.000 0.008 0.000 1.181 719 A HN 0.855 nan 8.150 nan 0.000 0.454 720 I N 2.579 123.199 120.570 0.084 0.000 2.412 720 I HA 0.244 4.401 4.170 -0.021 0.000 0.279 720 I C 0.243 176.454 176.117 0.156 0.000 1.063 720 I CA -0.253 61.082 61.300 0.059 0.000 1.193 720 I CB 1.082 39.141 38.000 0.097 0.000 1.370 720 I HN 0.630 nan 8.210 nan 0.000 0.479 721 K N 6.252 126.698 120.400 0.078 0.000 2.285 721 K HA 0.195 4.502 4.320 -0.021 0.000 0.286 721 K C -0.058 176.600 176.600 0.096 0.000 1.072 721 K CA -0.319 56.036 56.287 0.113 0.000 0.913 721 K CB 0.765 33.292 32.500 0.046 0.000 1.067 721 K HN 0.531 nan 8.250 nan 0.000 0.479 722 E N 5.948 126.252 120.200 0.173 0.000 2.081 722 E HA 0.123 4.461 4.350 -0.021 0.000 0.276 722 E C -0.788 175.877 176.600 0.109 0.000 0.950 722 E CA -0.844 55.629 56.400 0.122 0.000 0.776 722 E CB 0.597 30.384 29.700 0.146 0.000 1.094 722 E HN 0.408 nan 8.360 nan 0.000 0.402 723 L N 3.280 124.544 121.223 0.068 0.000 2.482 723 L HA 0.164 4.491 4.340 -0.021 0.000 0.273 723 L C 1.099 177.993 176.870 0.040 0.000 1.228 723 L CA 0.286 55.163 54.840 0.061 0.000 0.827 723 L CB -0.017 42.069 42.059 0.044 0.000 1.099 723 L HN 0.578 nan 8.230 nan 0.000 0.494 724 R N 1.343 121.852 120.500 0.016 0.000 2.707 724 R HA 0.323 4.650 4.340 -0.021 0.000 0.270 724 R C -0.162 176.123 176.300 -0.025 0.000 1.083 724 R CA -0.069 56.021 56.100 -0.017 0.000 1.182 724 R CB 0.055 30.312 30.300 -0.072 0.000 1.084 724 R HN 0.710 nan 8.270 nan 0.000 0.528 725 E N 1.178 121.363 120.200 -0.025 0.000 2.417 725 E HA 0.360 4.697 4.350 -0.021 0.000 0.261 725 E C 0.263 176.837 176.600 -0.044 0.000 1.000 725 E CA 0.346 56.731 56.400 -0.025 0.000 0.919 725 E CB 0.046 29.734 29.700 -0.021 0.000 0.955 725 E HN 0.707 nan 8.360 nan 0.000 0.455 726 A N 2.299 125.096 122.820 -0.038 0.000 2.521 726 A HA 0.489 4.796 4.320 -0.021 0.000 0.237 726 A C 1.782 179.335 177.584 -0.052 0.000 1.087 726 A CA 0.889 52.897 52.037 -0.049 0.000 0.777 726 A CB -0.339 18.642 19.000 -0.033 0.000 1.035 726 A HN 1.432 nan 8.150 nan 0.000 0.510 727 T N -0.670 113.848 114.554 -0.060 0.000 3.051 727 T HA 0.527 4.865 4.350 -0.021 0.000 0.255 727 T C 0.972 175.651 174.700 -0.035 0.000 1.085 727 T CA 1.786 63.855 62.100 -0.052 0.000 1.109 727 T CB -0.373 68.457 68.868 -0.063 0.000 0.921 727 T HN 1.502 nan 8.240 nan 0.000 0.488 728 S N 1.781 117.463 115.700 -0.031 0.000 2.600 728 S HA 0.733 5.190 4.470 -0.021 0.000 0.300 728 S C -2.908 171.681 174.600 -0.018 0.000 1.087 728 S CA -1.896 56.291 58.200 -0.021 0.000 0.965 728 S CB 1.058 64.248 63.200 -0.018 0.000 1.089 728 S HN 0.110 nan 8.310 nan 0.000 0.496 729 P HA 0.369 nan 4.420 nan 0.000 0.276 729 P C -1.452 175.842 177.300 -0.011 0.000 1.235 729 P CA -0.094 62.999 63.100 -0.011 0.000 0.772 729 P CB 0.614 32.309 31.700 -0.009 0.000 0.871 730 K N 2.083 122.476 120.400 -0.011 0.000 2.896 730 K HA 0.417 4.725 4.320 -0.021 0.000 0.228 730 K C -0.498 176.096 176.600 -0.010 0.000 1.151 730 K CA -0.521 55.760 56.287 -0.011 0.000 1.035 730 K CB 1.081 33.572 32.500 -0.014 0.000 1.263 730 K HN 0.601 nan 8.250 nan 0.000 0.574 731 A N 2.111 124.927 122.820 -0.007 0.000 2.615 731 A HA -0.174 4.134 4.320 -0.021 0.000 0.240 731 A C 1.043 178.623 177.584 -0.007 0.000 1.003 731 A CA 1.053 53.086 52.037 -0.006 0.000 0.778 731 A CB -0.265 18.732 19.000 -0.004 0.000 0.907 731 A HN 0.978 nan 8.150 nan 0.000 0.507 732 N N 2.101 120.798 118.700 -0.006 0.000 2.586 732 N HA -0.188 4.540 4.740 -0.021 0.000 0.191 732 N C 1.366 176.872 175.510 -0.007 0.000 1.085 732 N CA 2.357 55.403 53.050 -0.007 0.000 0.921 732 N CB -0.281 38.203 38.487 -0.004 0.000 0.954 732 N HN 0.789 nan 8.380 nan 0.000 0.448 733 K N 0.834 121.230 120.400 -0.005 0.000 1.984 733 K HA -0.099 4.208 4.320 -0.021 0.000 0.209 733 K C 2.052 178.648 176.600 -0.006 0.000 1.046 733 K CA 1.578 57.862 56.287 -0.004 0.000 0.934 733 K CB -1.283 31.216 32.500 -0.002 0.000 0.717 733 K HN 0.626 nan 8.250 nan 0.000 0.438 734 E N -0.324 119.871 120.200 -0.008 0.000 2.107 734 E HA -0.077 4.260 4.350 -0.021 0.000 0.191 734 E C 2.002 178.592 176.600 -0.017 0.000 0.982 734 E CA 0.666 57.060 56.400 -0.010 0.000 0.809 734 E CB 0.016 29.709 29.700 -0.010 0.000 0.756 734 E HN 0.377 nan 8.360 nan 0.000 0.459 735 I N 1.362 121.921 120.570 -0.018 0.000 2.248 735 I HA -0.261 3.896 4.170 -0.021 0.000 0.248 735 I C 2.440 178.541 176.117 -0.027 0.000 1.107 735 I CA 0.883 62.168 61.300 -0.025 0.000 1.373 735 I CB -0.942 37.045 38.000 -0.022 0.000 1.055 735 I HN 0.289 nan 8.210 nan 0.000 0.418 736 L N 0.822 122.033 121.223 -0.020 0.000 2.141 736 L HA -0.164 4.163 4.340 -0.021 0.000 0.209 736 L C 1.900 178.761 176.870 -0.016 0.000 1.094 736 L CA 1.771 56.600 54.840 -0.019 0.000 0.763 736 L CB -0.657 41.395 42.059 -0.011 0.000 0.908 736 L HN 0.158 nan 8.230 nan 0.000 0.437 737 D N -0.537 119.856 120.400 -0.013 0.000 2.085 737 D HA -0.151 4.477 4.640 -0.021 0.000 0.199 737 D C 2.002 178.297 176.300 -0.010 0.000 0.981 737 D CA 1.315 55.311 54.000 -0.007 0.000 0.834 737 D CB -0.197 40.601 40.800 -0.003 0.000 0.992 737 D HN 0.397 nan 8.370 nan 0.000 0.457 738 E N 1.097 121.283 120.200 -0.024 0.000 2.086 738 E HA -0.252 4.086 4.350 -0.021 0.000 0.200 738 E C 2.098 178.675 176.600 -0.038 0.000 1.012 738 E CA 1.287 57.662 56.400 -0.042 0.000 0.812 738 E CB -0.250 29.406 29.700 -0.074 0.000 0.743 738 E HN 0.223 nan 8.360 nan 0.000 0.453 739 A N 0.818 123.614 122.820 -0.040 0.000 1.997 739 A HA -0.269 4.038 4.320 -0.021 0.000 0.221 739 A C 2.549 180.125 177.584 -0.014 0.000 1.172 739 A CA 2.254 54.268 52.037 -0.039 0.000 0.645 739 A CB -1.547 17.425 19.000 -0.046 0.000 0.813 739 A HN 0.556 nan 8.150 nan 0.000 0.454 740 Y N -1.067 119.234 120.300 0.000 0.000 2.220 740 Y HA 0.018 4.555 4.550 -0.021 0.000 0.291 740 Y C 2.763 178.692 175.900 0.047 0.000 1.129 740 Y CA 1.808 59.919 58.100 0.017 0.000 1.161 740 Y CB -1.244 37.226 38.460 0.018 0.000 0.997 740 Y HN 0.208 nan 8.280 nan 0.000 0.522 741 V N 0.483 120.436 119.914 0.065 0.000 2.255 741 V HA -0.431 3.676 4.120 -0.021 0.000 0.247 741 V C 2.396 178.611 176.094 0.201 0.000 1.051 741 V CA 2.431 64.811 62.300 0.134 0.000 1.018 741 V CB -1.060 30.861 31.823 0.164 0.000 0.641 741 V HN 0.753 nan 8.190 nan 0.000 0.445 742 M N 0.398 120.098 119.600 0.167 0.000 2.267 742 M HA -0.124 4.344 4.480 -0.021 0.000 0.263 742 M C 2.179 178.548 176.300 0.114 0.000 1.063 742 M CA 1.973 57.389 55.300 0.193 0.000 1.090 742 M CB -0.557 32.065 32.600 0.037 0.000 1.392 742 M HN 0.402 nan 8.290 nan 0.000 0.422 743 A N -0.297 122.561 122.820 0.063 0.000 2.072 743 A HA -0.042 4.265 4.320 -0.021 0.000 0.216 743 A C 2.244 179.854 177.584 0.044 0.000 1.156 743 A CA 1.393 53.447 52.037 0.028 0.000 0.701 743 A CB -0.517 18.486 19.000 0.006 0.000 0.816 743 A HN 0.534 nan 8.150 nan 0.000 0.458 744 S N -0.000 115.744 115.700 0.074 0.000 2.528 744 S HA 0.083 4.541 4.470 -0.021 0.000 0.219 744 S C 0.707 175.369 174.600 0.102 0.000 0.985 744 S CA 0.386 58.633 58.200 0.078 0.000 0.914 744 S CB -1.195 62.055 63.200 0.082 0.000 0.776 744 S HN 0.838 nan 8.310 nan 0.000 0.526 745 V N 1.561 121.539 119.914 0.106 0.000 2.425 745 V HA 0.397 4.505 4.120 -0.021 0.000 0.276 745 V C -0.431 175.632 176.094 -0.051 0.000 1.017 745 V CA -0.266 62.097 62.300 0.105 0.000 1.062 745 V CB -0.171 31.669 31.823 0.029 0.000 0.997 745 V HN 0.281 nan 8.190 nan 0.000 0.476 746 D N 4.958 125.299 120.400 -0.097 0.000 2.458 746 D HA 0.350 4.977 4.640 -0.021 0.000 0.258 746 D C -0.587 175.397 176.300 -0.526 0.000 1.134 746 D CA -0.121 53.751 54.000 -0.213 0.000 0.915 746 D CB 0.319 41.091 40.800 -0.046 0.000 1.028 746 D HN 0.800 nan 8.370 nan 0.000 0.508 747 N N 3.341 121.689 118.700 -0.587 0.000 2.367 747 N HA 0.182 4.910 4.740 -0.021 0.000 0.278 747 N C -2.325 172.958 175.510 -0.379 0.000 1.117 747 N CA -1.461 51.228 53.050 -0.602 0.000 0.867 747 N CB 2.565 40.416 38.487 -1.060 0.000 1.649 747 N HN 0.027 nan 8.380 nan 0.000 0.479 748 P HA -0.065 nan 4.420 nan 0.000 0.226 748 P C 0.006 176.968 177.300 -0.563 0.000 1.146 748 P CA 1.209 64.023 63.100 -0.476 0.000 0.773 748 P CB 0.128 31.429 31.700 -0.665 0.000 0.772 749 H N -1.170 117.843 119.070 -0.095 0.000 2.475 749 H HA 0.393 4.937 4.556 -0.020 0.000 0.276 749 H C -0.209 175.075 175.328 -0.074 0.000 1.126 749 H CA -0.188 55.834 56.048 -0.044 0.000 1.023 749 H CB 0.939 30.662 29.762 -0.066 0.000 1.669 749 H HN -0.047 nan 8.280 nan 0.000 0.573 750 V N 1.209 121.088 119.914 -0.058 0.000 2.655 750 V HA 0.088 4.195 4.120 -0.021 0.000 0.301 750 V C 0.336 176.394 176.094 -0.061 0.000 1.082 750 V CA -0.891 61.377 62.300 -0.053 0.000 0.899 750 V CB 1.890 33.645 31.823 -0.114 0.000 1.014 750 V HN 0.322 nan 8.190 nan 0.000 0.429 751 C N 4.731 124.023 119.300 -0.013 0.000 2.642 751 C HA 0.370 4.818 4.460 -0.021 0.000 0.420 751 C C 0.830 175.817 174.990 -0.005 0.000 1.349 751 C CA -0.035 58.971 59.018 -0.019 0.000 1.821 751 C CB -0.442 27.293 27.740 -0.007 0.000 2.637 751 C HN 0.945 nan 8.230 nan 0.000 0.605 752 R N 2.417 122.901 120.500 -0.026 0.000 2.664 752 R HA 0.621 4.949 4.340 -0.021 0.000 0.286 752 R C -0.829 175.455 176.300 -0.026 0.000 0.967 752 R CA -0.837 55.255 56.100 -0.012 0.000 0.933 752 R CB 0.729 31.009 30.300 -0.032 0.000 1.146 752 R HN 0.646 nan 8.270 nan 0.000 0.468 753 L N 5.168 126.381 121.223 -0.018 0.000 2.360 753 L HA 0.147 4.475 4.340 -0.021 0.000 0.276 753 L C 0.289 177.099 176.870 -0.099 0.000 1.121 753 L CA 0.422 55.223 54.840 -0.065 0.000 0.845 753 L CB 0.892 42.919 42.059 -0.054 0.000 1.143 753 L HN 0.836 nan 8.230 nan 0.000 0.452 754 L N 4.200 125.320 121.223 -0.172 0.000 2.221 754 L HA 0.385 4.712 4.340 -0.021 0.000 0.202 754 L C 1.029 177.710 176.870 -0.316 0.000 1.074 754 L CA 0.559 55.258 54.840 -0.236 0.000 0.795 754 L CB -0.400 41.453 42.059 -0.343 0.000 0.960 754 L HN 0.786 nan 8.230 nan 0.000 0.458 755 G N -0.633 107.938 108.800 -0.383 0.000 2.698 755 G HA2 0.544 4.491 3.960 -0.021 0.000 0.293 755 G HA3 0.544 4.491 3.960 -0.021 0.000 0.293 755 G C -1.874 172.829 174.900 -0.327 0.000 1.437 755 G CA -0.317 44.560 45.100 -0.371 0.000 0.852 755 G HN -0.091 nan 8.290 nan 0.000 0.499 756 I N -0.998 119.427 120.570 -0.242 0.000 3.170 756 I HA 0.817 4.974 4.170 -0.021 0.000 0.312 756 I C -1.105 174.894 176.117 -0.197 0.000 1.085 756 I CA -1.215 59.962 61.300 -0.205 0.000 0.999 756 I CB 2.436 40.362 38.000 -0.122 0.000 1.233 756 I HN 0.712 nan 8.210 nan 0.000 0.467 757 C N 6.395 125.604 119.300 -0.152 0.000 2.982 757 C HA 0.402 4.849 4.460 -0.021 0.000 0.372 757 C C -1.105 173.875 174.990 -0.017 0.000 1.061 757 C CA -0.700 58.272 59.018 -0.077 0.000 1.309 757 C CB -0.367 27.314 27.740 -0.098 0.000 1.766 757 C HN 0.613 nan 8.230 nan 0.000 0.504 758 L N 6.676 127.897 121.223 -0.004 0.000 2.282 758 L HA 0.406 4.733 4.340 -0.021 0.000 0.287 758 L C 0.881 177.764 176.870 0.022 0.000 1.075 758 L CA 0.377 55.220 54.840 0.005 0.000 0.839 758 L CB 0.847 42.904 42.059 -0.002 0.000 1.219 758 L HN 0.703 nan 8.230 nan 0.000 0.434 759 T N -0.761 113.811 114.554 0.030 0.000 2.624 759 T HA 0.067 4.404 4.350 -0.021 0.000 0.223 759 T C 1.347 176.058 174.700 0.019 0.000 0.992 759 T CA 0.181 62.300 62.100 0.031 0.000 1.111 759 T CB 0.595 69.489 68.868 0.044 0.000 2.611 759 T HN 0.584 nan 8.240 nan 0.000 0.489 760 S N 0.806 116.517 115.700 0.017 0.000 2.561 760 S HA 0.086 4.543 4.470 -0.021 0.000 0.225 760 S C 1.057 175.664 174.600 0.012 0.000 0.977 760 S CA 0.503 58.710 58.200 0.011 0.000 0.926 760 S CB -0.780 62.425 63.200 0.009 0.000 0.769 760 S HN 0.816 nan 8.310 nan 0.000 0.533 761 T N -1.360 113.204 114.554 0.018 0.000 2.718 761 T HA 0.744 5.082 4.350 -0.021 0.000 0.267 761 T C -0.766 173.943 174.700 0.015 0.000 0.957 761 T CA -0.815 61.296 62.100 0.019 0.000 1.025 761 T CB 1.429 70.314 68.868 0.028 0.000 1.355 761 T HN 0.026 nan 8.240 nan 0.000 0.572 762 V N 1.525 121.447 119.914 0.013 0.000 2.567 762 V HA 0.427 4.534 4.120 -0.021 0.000 0.298 762 V C -1.036 175.052 176.094 -0.009 0.000 1.047 762 V CA -0.718 61.579 62.300 -0.004 0.000 0.880 762 V CB 1.498 33.315 31.823 -0.010 0.000 1.009 762 V HN 0.884 nan 8.190 nan 0.000 0.429 763 Q N 5.019 124.796 119.800 -0.039 0.000 2.331 763 Q HA 0.709 5.036 4.340 -0.021 0.000 0.267 763 Q C -1.209 174.693 176.000 -0.164 0.000 1.006 763 Q CA -0.598 55.161 55.803 -0.075 0.000 0.818 763 Q CB 2.985 31.685 28.738 -0.063 0.000 1.276 763 Q HN 0.592 nan 8.270 nan 0.000 0.450 764 L N 2.901 124.042 121.223 -0.138 0.000 2.344 764 L HA 0.631 4.959 4.340 -0.021 0.000 0.272 764 L C -0.301 176.433 176.870 -0.227 0.000 1.035 764 L CA -0.877 53.860 54.840 -0.172 0.000 0.807 764 L CB 1.174 43.169 42.059 -0.107 0.000 1.237 764 L HN 0.515 nan 8.230 nan 0.000 0.442 765 I N 1.483 121.880 120.570 -0.287 0.000 2.500 765 I HA 0.338 4.495 4.170 -0.021 0.000 0.286 765 I C -0.307 175.647 176.117 -0.271 0.000 1.063 765 I CA -0.190 60.913 61.300 -0.329 0.000 1.062 765 I CB 2.169 39.832 38.000 -0.562 0.000 1.223 765 I HN 0.683 nan 8.210 nan 0.000 0.435 766 T N 1.309 115.760 114.554 -0.171 0.000 2.887 766 T HA 0.390 4.728 4.350 -0.021 0.000 0.292 766 T C -0.527 174.127 174.700 -0.078 0.000 1.087 766 T CA -0.841 61.185 62.100 -0.124 0.000 1.009 766 T CB 1.885 70.704 68.868 -0.082 0.000 1.203 766 T HN 0.559 nan 8.240 nan 0.000 0.518 767 Q N 0.892 120.660 119.800 -0.053 0.000 2.300 767 Q HA 0.275 4.602 4.340 -0.021 0.000 0.280 767 Q C -0.459 175.531 176.000 -0.016 0.000 1.033 767 Q CA -0.688 55.104 55.803 -0.019 0.000 0.903 767 Q CB 0.311 29.038 28.738 -0.018 0.000 1.195 767 Q HN 0.649 nan 8.270 nan 0.000 0.386 768 L N 4.606 125.832 121.223 0.004 0.000 2.453 768 L HA 0.167 4.495 4.340 -0.021 0.000 0.272 768 L C -0.819 176.052 176.870 0.003 0.000 1.182 768 L CA 0.578 55.423 54.840 0.008 0.000 0.858 768 L CB 0.781 42.855 42.059 0.025 0.000 1.120 768 L HN 0.745 nan 8.230 nan 0.000 0.474 769 M N 8.021 127.621 119.600 0.001 0.000 2.055 769 M HA 0.311 4.778 4.480 -0.021 0.000 0.346 769 M C -1.393 174.935 176.300 0.047 0.000 1.074 769 M CA -2.562 52.744 55.300 0.009 0.000 1.009 769 M CB 0.602 33.191 32.600 -0.019 0.000 1.423 769 M HN 0.462 nan 8.290 nan 0.000 0.410 770 P HA -0.216 nan 4.420 nan 0.000 0.209 770 P C 1.104 178.397 177.300 -0.011 0.000 1.167 770 P CA 2.015 65.126 63.100 0.018 0.000 0.941 770 P CB -0.155 31.575 31.700 0.050 0.000 0.787 771 F N -0.112 119.841 119.950 0.006 0.000 2.773 771 F HA 0.183 4.698 4.527 -0.020 0.000 0.299 771 F C 1.962 177.795 175.800 0.055 0.000 1.204 771 F CA 0.603 58.638 58.000 0.058 0.000 1.454 771 F CB -1.050 37.986 39.000 0.061 0.000 1.117 771 F HN 0.200 nan 8.300 nan 0.000 0.590 772 G N -0.140 108.749 108.800 0.148 0.000 2.697 772 G HA2 -0.331 3.617 3.960 -0.021 0.000 0.240 772 G HA3 -0.331 3.617 3.960 -0.021 0.000 0.240 772 G C -0.081 174.845 174.900 0.044 0.000 1.346 772 G CA -0.879 44.270 45.100 0.082 0.000 0.887 772 G HN 0.681 nan 8.290 nan 0.000 0.569 773 C N -0.757 118.555 119.300 0.019 0.000 2.605 773 C HA 0.648 5.095 4.460 -0.021 0.000 0.404 773 C C 2.142 177.112 174.990 -0.033 0.000 1.284 773 C CA 0.013 59.010 59.018 -0.034 0.000 2.199 773 C CB 0.596 28.313 27.740 -0.037 0.000 2.647 773 C HN 1.477 nan 8.230 nan 0.000 0.604 774 L N 2.277 123.411 121.223 -0.150 0.000 2.353 774 L HA 0.008 4.335 4.340 -0.021 0.000 0.220 774 L C 1.840 178.667 176.870 -0.072 0.000 1.133 774 L CA 1.465 56.161 54.840 -0.240 0.000 0.798 774 L CB -1.022 40.767 42.059 -0.449 0.000 0.922 774 L HN 0.932 nan 8.230 nan 0.000 0.445 775 L N -0.475 120.734 121.223 -0.023 0.000 1.961 775 L HA -0.144 4.183 4.340 -0.021 0.000 0.209 775 L C 2.072 178.991 176.870 0.081 0.000 1.075 775 L CA 2.000 56.860 54.840 0.032 0.000 0.749 775 L CB -1.111 40.963 42.059 0.025 0.000 0.890 775 L HN 0.251 nan 8.230 nan 0.000 0.433 776 D N -1.154 119.292 120.400 0.076 0.000 2.126 776 D HA -0.313 4.314 4.640 -0.021 0.000 0.190 776 D C 2.052 178.427 176.300 0.125 0.000 1.001 776 D CA 2.167 56.217 54.000 0.083 0.000 0.841 776 D CB -0.711 40.132 40.800 0.071 0.000 0.949 776 D HN 0.520 nan 8.370 nan 0.000 0.446 777 Y N 1.705 122.041 120.300 0.058 0.000 2.040 777 Y HA -0.329 4.208 4.550 -0.022 0.000 0.275 777 Y C 2.377 178.422 175.900 0.243 0.000 1.171 777 Y CA 2.583 60.777 58.100 0.157 0.000 1.123 777 Y CB -0.392 38.097 38.460 0.049 0.000 0.963 777 Y HN -0.016 nan 8.280 nan 0.000 0.493 778 V N -1.083 119.049 119.914 0.363 0.000 2.626 778 V HA -0.189 3.918 4.120 -0.021 0.000 0.252 778 V C 2.127 178.384 176.094 0.271 0.000 1.067 778 V CA 1.906 64.428 62.300 0.370 0.000 1.081 778 V CB -0.691 31.312 31.823 0.300 0.000 0.686 778 V HN 0.360 nan 8.190 nan 0.000 0.468 779 R N 0.522 121.117 120.500 0.157 0.000 2.075 779 R HA -0.016 4.311 4.340 -0.021 0.000 0.226 779 R C 2.317 178.619 176.300 0.004 0.000 1.114 779 R CA 1.362 57.523 56.100 0.102 0.000 0.972 779 R CB -0.327 30.016 30.300 0.071 0.000 0.869 779 R HN 0.653 nan 8.270 nan 0.000 0.437 780 E N 0.320 120.463 120.200 -0.096 0.000 2.511 780 E HA -0.121 4.216 4.350 -0.021 0.000 0.196 780 E C 0.013 176.241 176.600 -0.620 0.000 1.066 780 E CA 0.545 56.749 56.400 -0.326 0.000 0.871 780 E CB 0.266 29.729 29.700 -0.396 0.000 0.863 780 E HN 0.427 nan 8.360 nan 0.000 0.520 781 H N -2.377 116.658 119.070 -0.058 0.000 3.233 781 H HA 0.117 4.661 4.556 -0.021 0.000 0.252 781 H C 1.610 176.962 175.328 0.041 0.000 1.175 781 H CA 0.624 56.647 56.048 -0.041 0.000 1.018 781 H CB 0.614 30.309 29.762 -0.112 0.000 2.006 781 H HN 0.080 nan 8.280 nan 0.000 0.714 782 K N 1.099 121.558 120.400 0.098 0.000 2.127 782 K HA -0.180 4.127 4.320 -0.021 0.000 0.212 782 K C 1.093 177.539 176.600 -0.256 0.000 1.050 782 K CA 2.120 58.359 56.287 -0.079 0.000 0.929 782 K CB -0.551 31.808 32.500 -0.234 0.000 0.715 782 K HN 0.215 nan 8.250 nan 0.000 0.457 783 D N -0.399 119.922 120.400 -0.132 0.000 2.519 783 D HA 0.112 4.740 4.640 -0.021 0.000 0.238 783 D C -0.077 176.210 176.300 -0.021 0.000 1.192 783 D CA 0.251 54.183 54.000 -0.113 0.000 0.835 783 D CB -0.037 40.708 40.800 -0.092 0.000 0.975 783 D HN 0.711 nan 8.370 nan 0.000 0.490 784 N N -0.756 117.971 118.700 0.045 0.000 1.900 784 N HA 0.135 4.863 4.740 -0.021 0.000 0.227 784 N C -0.136 175.407 175.510 0.056 0.000 1.411 784 N CA -0.171 52.915 53.050 0.060 0.000 0.780 784 N CB 1.475 40.037 38.487 0.124 0.000 1.082 784 N HN -0.020 nan 8.380 nan 0.000 0.505 785 I N 1.684 122.350 120.570 0.161 0.000 2.304 785 I HA 0.343 4.500 4.170 -0.021 0.000 0.291 785 I C 0.886 177.048 176.117 0.076 0.000 1.018 785 I CA -0.593 60.812 61.300 0.175 0.000 1.260 785 I CB 1.069 39.342 38.000 0.455 0.000 1.390 785 I HN -0.039 nan 8.210 nan 0.000 0.475 786 G N 2.886 111.585 108.800 -0.168 0.000 2.547 786 G HA2 0.233 4.180 3.960 -0.021 0.000 0.291 786 G HA3 0.233 4.180 3.960 -0.021 0.000 0.291 786 G C 1.002 175.836 174.900 -0.109 0.000 1.211 786 G CA -0.101 44.914 45.100 -0.141 0.000 0.950 786 G HN 0.678 nan 8.290 nan 0.000 0.504 787 S N -0.990 114.678 115.700 -0.054 0.000 2.420 787 S HA -0.220 4.238 4.470 -0.021 0.000 0.237 787 S C 1.886 176.445 174.600 -0.067 0.000 1.023 787 S CA 1.685 59.867 58.200 -0.031 0.000 0.991 787 S CB -0.256 62.952 63.200 0.015 0.000 0.792 787 S HN 0.591 nan 8.310 nan 0.000 0.488 788 Q N 0.395 120.143 119.800 -0.086 0.000 2.083 788 Q HA -0.037 4.290 4.340 -0.021 0.000 0.198 788 Q C 1.731 177.689 176.000 -0.071 0.000 0.969 788 Q CA 1.304 57.075 55.803 -0.053 0.000 0.838 788 Q CB -0.312 28.420 28.738 -0.010 0.000 0.900 788 Q HN 0.859 nan 8.270 nan 0.000 0.436 789 Y N 0.131 120.159 120.300 -0.454 0.000 2.352 789 Y HA -0.158 4.380 4.550 -0.021 0.000 0.292 789 Y C 2.291 177.380 175.900 -1.352 0.000 1.136 789 Y CA 0.126 57.669 58.100 -0.929 0.000 1.227 789 Y CB 0.250 38.149 38.460 -0.935 0.000 0.991 789 Y HN 0.094 nan 8.280 nan 0.000 0.545 790 L N -0.561 120.325 121.223 -0.561 0.000 2.049 790 L HA -0.204 4.123 4.340 -0.021 0.000 0.203 790 L C 2.195 178.935 176.870 -0.216 0.000 1.074 790 L CA 0.908 55.548 54.840 -0.332 0.000 0.749 790 L CB -0.607 41.356 42.059 -0.161 0.000 0.907 790 L HN 0.240 nan 8.230 nan 0.000 0.439 791 L N 0.014 121.139 121.223 -0.163 0.000 2.131 791 L HA -0.225 4.103 4.340 -0.021 0.000 0.210 791 L C 2.272 179.059 176.870 -0.138 0.000 1.092 791 L CA 1.247 56.030 54.840 -0.095 0.000 0.759 791 L CB -0.577 41.478 42.059 -0.005 0.000 0.903 791 L HN 0.380 nan 8.230 nan 0.000 0.435 792 N N -0.495 118.082 118.700 -0.206 0.000 2.142 792 N HA -0.200 4.527 4.740 -0.021 0.000 0.186 792 N C 1.728 177.170 175.510 -0.113 0.000 1.023 792 N CA 1.215 54.151 53.050 -0.191 0.000 0.852 792 N CB -0.073 38.250 38.487 -0.273 0.000 0.998 792 N HN 0.201 nan 8.380 nan 0.000 0.424 793 W N 0.642 121.851 121.300 -0.151 0.000 2.374 793 W HA -0.065 4.583 4.660 -0.019 0.000 0.288 793 W C 2.327 178.721 176.519 -0.209 0.000 1.218 793 W CA 0.037 57.275 57.345 -0.178 0.000 1.245 793 W CB -1.476 27.892 29.460 -0.153 0.000 1.126 793 W HN 0.204 nan 8.180 nan 0.000 0.545 794 C N -0.236 119.024 119.300 -0.066 0.000 2.442 794 C HA -0.192 4.255 4.460 -0.021 0.000 0.279 794 C C 2.851 177.755 174.990 -0.143 0.000 1.237 794 C CA 1.241 60.080 59.018 -0.299 0.000 1.722 794 C CB -1.303 25.866 27.740 -0.951 0.000 2.056 794 C HN 0.108 nan 8.230 nan 0.000 0.469 795 V N 0.569 120.406 119.914 -0.128 0.000 2.250 795 V HA -0.349 3.758 4.120 -0.021 0.000 0.250 795 V C 2.457 178.471 176.094 -0.134 0.000 1.060 795 V CA 2.231 64.506 62.300 -0.042 0.000 1.030 795 V CB -1.022 30.784 31.823 -0.029 0.000 0.643 795 V HN 0.625 nan 8.190 nan 0.000 0.445 796 Q N -0.591 119.073 119.800 -0.226 0.000 2.014 796 Q HA -0.209 4.118 4.340 -0.021 0.000 0.207 796 Q C 2.300 178.088 176.000 -0.354 0.000 0.993 796 Q CA 2.243 57.726 55.803 -0.534 0.000 0.850 796 Q CB -0.324 28.076 28.738 -0.564 0.000 0.916 796 Q HN 0.602 nan 8.270 nan 0.000 0.417 797 I N 0.601 121.093 120.570 -0.130 0.000 2.194 797 I HA -0.325 3.833 4.170 -0.021 0.000 0.246 797 I C 2.452 178.521 176.117 -0.079 0.000 1.093 797 I CA 1.018 62.305 61.300 -0.021 0.000 1.355 797 I CB -0.619 37.452 38.000 0.118 0.000 1.046 797 I HN 0.207 nan 8.210 nan 0.000 0.413 798 A N 0.601 123.371 122.820 -0.083 0.000 1.865 798 A HA -0.278 4.030 4.320 -0.021 0.000 0.217 798 A C 2.217 179.600 177.584 -0.335 0.000 1.191 798 A CA 2.102 53.939 52.037 -0.334 0.000 0.623 798 A CB -0.653 18.235 19.000 -0.187 0.000 0.826 798 A HN 0.390 nan 8.150 nan 0.000 0.444 799 E N -0.428 119.653 120.200 -0.199 0.000 2.033 799 E HA -0.132 4.205 4.350 -0.021 0.000 0.199 799 E C 2.072 178.611 176.600 -0.101 0.000 1.011 799 E CA 1.818 58.144 56.400 -0.124 0.000 0.815 799 E CB -0.793 28.852 29.700 -0.092 0.000 0.755 799 E HN 0.465 nan 8.360 nan 0.000 0.451 800 G N 0.246 108.994 108.800 -0.087 0.000 2.476 800 G HA2 -0.299 3.648 3.960 -0.021 0.000 0.218 800 G HA3 -0.299 3.648 3.960 -0.021 0.000 0.218 800 G C 1.462 176.292 174.900 -0.117 0.000 1.164 800 G CA 1.455 46.534 45.100 -0.036 0.000 0.768 800 G HN 0.172 nan 8.290 nan 0.000 0.560 801 M N 0.944 120.330 119.600 -0.358 0.000 2.117 801 M HA -0.044 4.423 4.480 -0.021 0.000 0.262 801 M C 2.198 178.164 176.300 -0.557 0.000 1.065 801 M CA 0.790 55.720 55.300 -0.616 0.000 1.114 801 M CB -1.353 30.328 32.600 -1.532 0.000 1.361 801 M HN 0.331 nan 8.290 nan 0.000 0.408 802 N N -0.068 118.317 118.700 -0.525 0.000 2.289 802 N HA -0.207 4.520 4.740 -0.021 0.000 0.184 802 N C 1.760 177.210 175.510 -0.100 0.000 1.016 802 N CA 1.009 53.938 53.050 -0.200 0.000 0.872 802 N CB -0.034 38.391 38.487 -0.103 0.000 0.973 802 N HN 0.439 nan 8.380 nan 0.000 0.433 803 Y N 1.279 121.476 120.300 -0.172 0.000 2.184 803 Y HA -0.005 4.532 4.550 -0.021 0.000 0.290 803 Y C 2.303 178.115 175.900 -0.146 0.000 1.129 803 Y CA 1.141 59.164 58.100 -0.129 0.000 1.144 803 Y CB -0.438 37.955 38.460 -0.112 0.000 0.995 803 Y HN -0.044 nan 8.280 nan 0.000 0.513 804 L N 0.459 121.636 121.223 -0.077 0.000 2.127 804 L HA -0.217 4.110 4.340 -0.021 0.000 0.211 804 L C 2.563 179.324 176.870 -0.183 0.000 1.089 804 L CA 1.911 56.652 54.840 -0.165 0.000 0.757 804 L CB -0.517 41.489 42.059 -0.088 0.000 0.899 804 L HN 0.391 nan 8.230 nan 0.000 0.434 805 E N 0.265 120.342 120.200 -0.206 0.000 2.028 805 E HA -0.239 4.098 4.350 -0.021 0.000 0.191 805 E C 1.607 177.986 176.600 -0.368 0.000 0.988 805 E CA 1.340 57.463 56.400 -0.460 0.000 0.799 805 E CB 0.112 29.600 29.700 -0.354 0.000 0.755 805 E HN 0.354 nan 8.360 nan 0.000 0.447 806 D N 0.139 120.371 120.400 -0.280 0.000 2.271 806 D HA -0.156 4.471 4.640 -0.021 0.000 0.207 806 D C 1.162 177.313 176.300 -0.248 0.000 0.983 806 D CA 0.939 54.795 54.000 -0.240 0.000 0.878 806 D CB -0.051 40.601 40.800 -0.247 0.000 0.920 806 D HN 0.144 nan 8.370 nan 0.000 0.479 807 R N -0.715 119.600 120.500 -0.309 0.000 2.466 807 R HA 0.261 4.588 4.340 -0.021 0.000 0.279 807 R C 0.652 176.902 176.300 -0.083 0.000 0.976 807 R CA 0.404 56.362 56.100 -0.237 0.000 1.081 807 R CB 0.169 30.251 30.300 -0.362 0.000 1.215 807 R HN -0.016 nan 8.270 nan 0.000 0.546 808 R N 0.942 121.420 120.500 -0.036 0.000 3.416 808 R HA -0.174 4.153 4.340 -0.021 0.000 0.263 808 R C -0.588 175.858 176.300 0.243 0.000 1.053 808 R CA 1.314 57.507 56.100 0.156 0.000 0.705 808 R CB -3.106 27.262 30.300 0.114 0.000 1.124 808 R HN 0.220 nan 8.270 nan 0.000 0.444 809 L N -0.434 120.953 121.223 0.273 0.000 2.362 809 L HA 0.779 5.106 4.340 -0.021 0.000 0.275 809 L C 0.144 177.263 176.870 0.415 0.000 0.998 809 L CA -1.414 53.594 54.840 0.280 0.000 0.820 809 L CB 2.468 44.576 42.059 0.081 0.000 1.270 809 L HN 0.092 nan 8.230 nan 0.000 0.415 810 V N 2.468 122.583 119.914 0.334 0.000 2.398 810 V HA 0.187 4.294 4.120 -0.021 0.000 0.286 810 V C 0.749 177.054 176.094 0.351 0.000 1.026 810 V CA -0.439 62.042 62.300 0.302 0.000 0.868 810 V CB 1.341 33.230 31.823 0.109 0.000 0.982 810 V HN 0.767 nan 8.190 nan 0.000 0.443 811 H N 5.125 124.382 119.070 0.312 0.000 2.284 811 H HA 0.008 4.551 4.556 -0.020 0.000 0.304 811 H C 1.517 176.927 175.328 0.136 0.000 1.069 811 H CA 2.208 58.437 56.048 0.302 0.000 1.327 811 H CB 0.379 30.296 29.762 0.258 0.000 1.387 811 H HN 0.726 nan 8.280 nan 0.000 0.498 812 R N -1.068 119.642 120.500 0.349 0.000 3.603 812 R HA -0.187 4.140 4.340 -0.021 0.000 0.479 812 R C -0.173 176.232 176.300 0.176 0.000 0.745 812 R CA 1.355 57.523 56.100 0.113 0.000 1.476 812 R CB -1.657 28.461 30.300 -0.303 0.000 2.147 812 R HN 0.405 nan 8.270 nan 0.000 0.447 813 D N 0.108 120.739 120.400 0.385 0.000 2.712 813 D HA 0.152 4.779 4.640 -0.021 0.000 0.300 813 D C -0.591 175.699 176.300 -0.017 0.000 1.521 813 D CA -0.404 53.703 54.000 0.179 0.000 0.790 813 D CB 0.451 41.309 40.800 0.095 0.000 1.155 813 D HN 0.048 nan 8.370 nan 0.000 0.456 814 L N 1.730 122.882 121.223 -0.119 0.000 2.514 814 L HA 0.543 4.871 4.340 -0.021 0.000 0.280 814 L C -0.412 176.398 176.870 -0.099 0.000 1.223 814 L CA 0.529 55.215 54.840 -0.257 0.000 0.864 814 L CB 0.358 42.384 42.059 -0.054 0.000 1.118 814 L HN 0.201 nan 8.230 nan 0.000 0.494 815 A N 3.495 126.217 122.820 -0.164 0.000 2.592 815 A HA 0.580 4.888 4.320 -0.021 0.000 0.300 815 A C 0.473 177.955 177.584 -0.171 0.000 0.994 815 A CA -0.207 51.687 52.037 -0.238 0.000 0.707 815 A CB -0.405 18.119 19.000 -0.792 0.000 1.273 815 A HN 1.493 nan 8.150 nan 0.000 0.413 816 A N 1.412 124.200 122.820 -0.055 0.000 2.009 816 A HA -0.236 4.072 4.320 -0.021 0.000 0.222 816 A C 1.860 179.382 177.584 -0.103 0.000 1.175 816 A CA 2.324 54.331 52.037 -0.049 0.000 0.651 816 A CB -0.602 18.424 19.000 0.045 0.000 0.815 816 A HN 1.411 nan 8.150 nan 0.000 0.459 817 R N -1.403 119.002 120.500 -0.158 0.000 2.323 817 R HA 0.068 4.396 4.340 -0.021 0.000 0.198 817 R C -0.187 176.029 176.300 -0.141 0.000 0.988 817 R CA 1.200 57.215 56.100 -0.141 0.000 1.041 817 R CB -0.349 29.846 30.300 -0.175 0.000 0.926 817 R HN 0.338 nan 8.270 nan 0.000 0.476 818 N N 0.189 118.797 118.700 -0.154 0.000 2.365 818 N HA 0.179 4.906 4.740 -0.021 0.000 0.257 818 N C -1.618 173.829 175.510 -0.105 0.000 1.287 818 N CA -0.117 52.859 53.050 -0.124 0.000 0.882 818 N CB 1.760 40.163 38.487 -0.141 0.000 1.250 818 N HN -0.074 nan 8.380 nan 0.000 0.507 819 V N 1.600 121.443 119.914 -0.118 0.000 2.444 819 V HA 0.464 4.572 4.120 -0.021 0.000 0.294 819 V C -0.170 175.834 176.094 -0.150 0.000 1.022 819 V CA -0.751 61.471 62.300 -0.129 0.000 0.850 819 V CB 2.016 33.744 31.823 -0.159 0.000 0.992 819 V HN 0.044 nan 8.190 nan 0.000 0.426 820 L N 4.601 125.744 121.223 -0.134 0.000 2.344 820 L HA 0.661 4.989 4.340 -0.021 0.000 0.272 820 L C -0.486 176.260 176.870 -0.207 0.000 1.035 820 L CA -1.000 53.758 54.840 -0.137 0.000 0.807 820 L CB 2.030 44.035 42.059 -0.090 0.000 1.237 820 L HN 0.330 nan 8.230 nan 0.000 0.442 821 V N 1.676 121.464 119.914 -0.210 0.000 2.350 821 V HA 0.326 4.434 4.120 -0.021 0.000 0.276 821 V C 0.895 176.860 176.094 -0.215 0.000 1.028 821 V CA -0.252 61.856 62.300 -0.320 0.000 0.860 821 V CB 0.804 32.346 31.823 -0.468 0.000 0.990 821 V HN 0.976 nan 8.190 nan 0.000 0.453 822 K N 3.329 123.532 120.400 -0.328 0.000 2.099 822 K HA 0.284 4.591 4.320 -0.021 0.000 0.203 822 K C 0.976 177.414 176.600 -0.270 0.000 1.047 822 K CA 1.410 57.530 56.287 -0.278 0.000 0.963 822 K CB 0.044 32.188 32.500 -0.593 0.000 0.759 822 K HN 0.884 nan 8.250 nan 0.000 0.451 823 T N -4.833 109.461 114.554 -0.434 0.000 2.853 823 T HA 0.440 4.777 4.350 -0.021 0.000 0.311 823 T C -2.658 171.713 174.700 -0.548 0.000 1.307 823 T CA -0.849 60.900 62.100 -0.585 0.000 1.019 823 T CB 1.850 70.571 68.868 -0.244 0.000 1.264 823 T HN -0.075 nan 8.240 nan 0.000 0.497 824 P HA -0.079 nan 4.420 nan 0.000 0.222 824 P C 0.912 178.071 177.300 -0.234 0.000 1.142 824 P CA 1.094 63.990 63.100 -0.339 0.000 0.788 824 P CB 0.076 31.679 31.700 -0.161 0.000 0.767 825 Q N -2.101 117.562 119.800 -0.229 0.000 2.198 825 Q HA 0.119 4.446 4.340 -0.021 0.000 0.209 825 Q C -0.040 175.983 176.000 0.038 0.000 0.848 825 Q CA 0.181 55.876 55.803 -0.179 0.000 0.974 825 Q CB 0.028 28.649 28.738 -0.195 0.000 1.115 825 Q HN 0.480 nan 8.270 nan 0.000 0.494 826 H N -0.073 118.948 119.070 -0.081 0.000 3.277 826 H HA 0.413 4.956 4.556 -0.021 0.000 0.329 826 H C -1.222 174.063 175.328 -0.072 0.000 1.034 826 H CA -0.704 55.332 56.048 -0.021 0.000 1.530 826 H CB 1.305 31.034 29.762 -0.056 0.000 1.837 826 H HN 0.010 nan 8.280 nan 0.000 0.493 827 V N 2.367 122.436 119.914 0.258 0.000 3.019 827 V HA 0.716 4.823 4.120 -0.021 0.000 0.317 827 V C -0.965 175.234 176.094 0.176 0.000 1.094 827 V CA -0.916 61.381 62.300 -0.005 0.000 1.000 827 V CB 1.964 33.650 31.823 -0.228 0.000 1.060 827 V HN 0.825 nan 8.190 nan 0.000 0.443 828 K N 2.117 122.522 120.400 0.009 0.000 2.550 828 K HA 0.625 4.933 4.320 -0.021 0.000 0.252 828 K C -1.277 175.319 176.600 -0.007 0.000 0.943 828 K CA -0.853 55.467 56.287 0.055 0.000 0.806 828 K CB 2.092 34.611 32.500 0.033 0.000 1.289 828 K HN 0.659 nan 8.250 nan 0.000 0.435 829 I N 1.983 122.562 120.570 0.015 0.000 2.752 829 I HA 0.023 4.181 4.170 -0.021 0.000 0.287 829 I C 0.615 176.770 176.117 0.063 0.000 1.188 829 I CA 0.509 61.816 61.300 0.012 0.000 1.427 829 I CB 1.006 39.019 38.000 0.022 0.000 1.365 829 I HN 0.761 nan 8.210 nan 0.000 0.585 830 T N 1.983 116.590 114.554 0.087 0.000 2.742 830 T HA 0.263 4.600 4.350 -0.021 0.000 0.282 830 T C -0.086 174.729 174.700 0.192 0.000 1.025 830 T CA -0.256 61.907 62.100 0.106 0.000 1.020 830 T CB 1.169 70.047 68.868 0.017 0.000 1.317 830 T HN 0.770 nan 8.240 nan 0.000 0.538 831 D N -0.565 119.877 120.400 0.070 0.000 2.978 831 D HA -0.165 4.462 4.640 -0.021 0.000 0.205 831 D C -0.199 176.029 176.300 -0.120 0.000 1.093 831 D CA 0.896 54.877 54.000 -0.032 0.000 1.006 831 D CB -1.530 39.227 40.800 -0.071 0.000 1.116 831 D HN 0.467 nan 8.370 nan 0.000 0.419 832 F N 0.954 120.788 119.950 -0.192 0.000 2.612 832 F HA 0.306 4.821 4.527 -0.021 0.000 0.389 832 F C 1.675 177.321 175.800 -0.257 0.000 1.055 832 F CA 1.659 59.407 58.000 -0.419 0.000 1.232 832 F CB 0.359 39.229 39.000 -0.217 0.000 1.044 832 F HN 0.191 nan 8.300 nan 0.000 0.560 833 G N 5.010 113.069 108.800 -1.236 0.000 2.225 833 G HA2 -0.345 3.602 3.960 -0.021 0.000 0.254 833 G HA3 -0.345 3.602 3.960 -0.021 0.000 0.254 833 G C 1.034 175.658 174.900 -0.459 0.000 0.988 833 G CA 0.370 44.891 45.100 -0.965 0.000 0.625 833 G HN 0.763 nan 8.290 nan 0.000 0.527 834 L N 0.371 121.374 121.223 -0.367 0.000 2.017 834 L HA 0.135 4.463 4.340 -0.021 0.000 0.208 834 L C 3.281 180.092 176.870 -0.098 0.000 1.073 834 L CA 2.278 56.988 54.840 -0.215 0.000 0.745 834 L CB -0.652 41.239 42.059 -0.280 0.000 0.894 834 L HN 0.504 nan 8.230 nan 0.000 0.432 835 A N 0.266 122.976 122.820 -0.182 0.000 1.837 835 A HA -0.350 3.958 4.320 -0.021 0.000 0.216 835 A C 2.278 179.890 177.584 0.047 0.000 1.210 835 A CA 2.381 54.451 52.037 0.055 0.000 0.632 835 A CB -0.890 18.060 19.000 -0.084 0.000 0.843 835 A HN 0.400 nan 8.150 nan 0.000 0.448 836 K N -0.596 119.751 120.400 -0.088 0.000 2.189 836 K HA -0.161 4.147 4.320 -0.021 0.000 0.207 836 K C 1.719 178.286 176.600 -0.056 0.000 1.046 836 K CA 1.665 57.902 56.287 -0.084 0.000 0.928 836 K CB -0.389 32.026 32.500 -0.143 0.000 0.720 836 K HN 0.457 nan 8.250 nan 0.000 0.458 837 L N 0.835 122.021 121.223 -0.062 0.000 2.633 837 L HA -0.079 4.249 4.340 -0.021 0.000 0.235 837 L C 1.184 178.052 176.870 -0.003 0.000 1.163 837 L CA 0.417 55.232 54.840 -0.041 0.000 0.859 837 L CB 0.170 42.196 42.059 -0.055 0.000 0.973 837 L HN 0.289 nan 8.230 nan 0.000 0.451 838 L N -2.583 118.651 121.223 0.018 0.000 2.746 838 L HA 0.499 4.826 4.340 -0.021 0.000 0.230 838 L C 0.774 177.630 176.870 -0.023 0.000 1.034 838 L CA 0.227 55.065 54.840 -0.003 0.000 0.922 838 L CB 0.438 42.490 42.059 -0.012 0.000 1.496 838 L HN 0.131 nan 8.230 nan 0.000 0.498 852 V N -0.393 119.584 119.914 0.104 0.000 2.808 852 V HA 0.807 4.915 4.120 -0.021 0.000 0.308 852 V C -2.381 173.811 176.094 0.164 0.000 1.099 852 V CA -1.840 60.540 62.300 0.133 0.000 0.920 852 V CB 1.901 33.796 31.823 0.120 0.000 1.014 852 V HN 0.776 nan 8.190 nan 0.000 0.425 853 P HA 0.205 nan 4.420 nan 0.000 0.231 853 P C 1.121 178.632 177.300 0.353 0.000 1.756 853 P CA -0.121 63.175 63.100 0.327 0.000 0.990 853 P CB 0.223 32.096 31.700 0.289 0.000 1.973 854 I N 1.059 121.759 120.570 0.216 0.000 2.185 854 I HA -0.250 3.908 4.170 -0.021 0.000 0.246 854 I C 1.841 178.001 176.117 0.072 0.000 1.088 854 I CA 1.643 63.004 61.300 0.103 0.000 1.347 854 I CB -1.035 36.979 38.000 0.024 0.000 1.041 854 I HN 0.256 nan 8.210 nan 0.000 0.415 855 K N -1.116 119.339 120.400 0.092 0.000 2.555 855 K HA -0.121 4.187 4.320 -0.021 0.000 0.193 855 K C 1.588 178.051 176.600 -0.229 0.000 1.032 855 K CA 0.521 56.737 56.287 -0.118 0.000 1.004 855 K CB 0.058 32.416 32.500 -0.237 0.000 0.804 855 K HN 0.453 nan 8.250 nan 0.000 0.496 856 W N 0.269 121.690 121.300 0.203 0.000 2.975 856 W HA 0.266 4.913 4.660 -0.021 0.000 0.316 856 W C 0.249 176.947 176.519 0.299 0.000 1.131 856 W CA -0.380 57.132 57.345 0.280 0.000 1.624 856 W CB 0.325 29.919 29.460 0.224 0.000 1.038 856 W HN -0.024 nan 8.180 nan 0.000 0.571 857 M N 0.700 120.472 119.600 0.286 0.000 2.250 857 M HA 0.362 4.829 4.480 -0.021 0.000 0.344 857 M C 0.616 176.593 176.300 -0.539 0.000 1.150 857 M CA -0.040 55.277 55.300 0.030 0.000 1.147 857 M CB 1.079 33.691 32.600 0.020 0.000 1.498 857 M HN -0.265 nan 8.290 nan 0.000 0.461 858 A N 1.951 124.225 122.820 -0.909 0.000 2.304 858 A HA 0.282 4.590 4.320 -0.021 0.000 0.271 858 A C 0.815 177.719 177.584 -1.133 0.000 1.091 858 A CA -0.629 50.231 52.037 -1.962 0.000 0.812 858 A CB 0.354 18.783 19.000 -0.950 0.000 1.056 858 A HN 0.927 nan 8.150 nan 0.000 0.489 859 L N 1.007 121.519 121.223 -1.185 0.000 2.010 859 L HA -0.248 4.079 4.340 -0.021 0.000 0.219 859 L C 2.747 179.395 176.870 -0.370 0.000 1.077 859 L CA 2.943 57.454 54.840 -0.549 0.000 0.773 859 L CB -0.879 40.984 42.059 -0.328 0.000 0.892 859 L HN 0.923 nan 8.230 nan 0.000 0.436 860 E N -1.244 118.779 120.200 -0.295 0.000 2.085 860 E HA -0.215 4.122 4.350 -0.021 0.000 0.194 860 E C 1.918 178.371 176.600 -0.246 0.000 0.994 860 E CA 1.806 58.114 56.400 -0.153 0.000 0.801 860 E CB -0.835 28.812 29.700 -0.088 0.000 0.743 860 E HN 0.567 nan 8.360 nan 0.000 0.453 861 S N 1.536 117.015 115.700 -0.369 0.000 2.356 861 S HA -0.086 4.372 4.470 -0.021 0.000 0.223 861 S C 2.224 176.619 174.600 -0.341 0.000 1.032 861 S CA 1.349 59.247 58.200 -0.504 0.000 1.005 861 S CB -0.351 62.544 63.200 -0.507 0.000 0.867 861 S HN 0.250 nan 8.310 nan 0.000 0.449 862 I N 1.394 121.792 120.570 -0.287 0.000 2.142 862 I HA -0.191 3.967 4.170 -0.021 0.000 0.240 862 I C 2.180 178.151 176.117 -0.244 0.000 1.078 862 I CA 1.277 62.447 61.300 -0.217 0.000 1.343 862 I CB -0.459 37.409 38.000 -0.220 0.000 1.046 862 I HN 0.231 nan 8.210 nan 0.000 0.405 863 L N -0.343 120.677 121.223 -0.340 0.000 2.027 863 L HA -0.179 4.149 4.340 -0.021 0.000 0.206 863 L C 2.069 178.541 176.870 -0.663 0.000 1.074 863 L CA 1.279 55.802 54.840 -0.528 0.000 0.745 863 L CB -0.627 41.010 42.059 -0.704 0.000 0.898 863 L HN 0.408 nan 8.230 nan 0.000 0.433 864 H N -0.907 118.081 119.070 -0.137 0.000 2.893 864 H HA 0.242 4.785 4.556 -0.021 0.000 0.270 864 H C 0.097 175.343 175.328 -0.136 0.000 1.095 864 H CA -0.263 55.715 56.048 -0.116 0.000 1.186 864 H CB 0.720 30.418 29.762 -0.107 0.000 1.562 864 H HN 0.081 nan 8.280 nan 0.000 0.536 865 R N 0.434 120.845 120.500 -0.149 0.000 3.525 865 R HA -0.131 4.196 4.340 -0.021 0.000 0.276 865 R C -0.291 175.820 176.300 -0.315 0.000 1.116 865 R CA 0.230 56.205 56.100 -0.208 0.000 0.745 865 R CB -2.976 27.320 30.300 -0.007 0.000 1.185 865 R HN 0.414 nan 8.270 nan 0.000 0.454 866 I N 0.491 120.823 120.570 -0.396 0.000 2.440 866 I HA 0.277 4.435 4.170 -0.021 0.000 0.294 866 I C 0.164 175.926 176.117 -0.592 0.000 0.995 866 I CA -0.489 60.634 61.300 -0.294 0.000 1.306 866 I CB 0.824 38.735 38.000 -0.148 0.000 1.407 866 I HN -0.043 nan 8.210 nan 0.000 0.501 867 Y N 3.062 123.365 120.300 0.006 0.000 2.354 867 Y HA 0.429 4.966 4.550 -0.021 0.000 0.330 867 Y C 0.254 176.140 175.900 -0.022 0.000 1.011 867 Y CA -0.693 57.414 58.100 0.012 0.000 1.099 867 Y CB 2.182 40.663 38.460 0.034 0.000 1.179 867 Y HN 0.580 nan 8.280 nan 0.000 0.442 868 T N -3.026 111.593 114.554 0.108 0.000 2.804 868 T HA 0.299 4.637 4.350 -0.021 0.000 0.290 868 T C 0.431 175.139 174.700 0.013 0.000 1.099 868 T CA -0.705 61.379 62.100 -0.027 0.000 1.011 868 T CB 1.254 70.114 68.868 -0.014 0.000 1.291 868 T HN 0.625 nan 8.240 nan 0.000 0.523 869 H N 0.076 119.232 119.070 0.143 0.000 2.421 869 H HA -0.003 4.541 4.556 -0.021 0.000 0.298 869 H C 2.131 177.494 175.328 0.059 0.000 1.087 869 H CA 1.522 57.660 56.048 0.150 0.000 1.330 869 H CB 0.018 29.855 29.762 0.125 0.000 1.388 869 H HN 0.476 nan 8.280 nan 0.000 0.526 870 Q N 0.447 120.325 119.800 0.129 0.000 2.119 870 Q HA -0.080 4.247 4.340 -0.021 0.000 0.201 870 Q C 2.525 178.610 176.000 0.142 0.000 0.972 870 Q CA 1.285 57.133 55.803 0.074 0.000 0.847 870 Q CB -0.344 28.435 28.738 0.068 0.000 0.903 870 Q HN 0.559 nan 8.270 nan 0.000 0.433 871 S N 0.602 116.394 115.700 0.153 0.000 2.383 871 S HA -0.143 4.315 4.470 -0.021 0.000 0.227 871 S C 1.416 176.210 174.600 0.323 0.000 1.026 871 S CA 1.242 59.556 58.200 0.190 0.000 0.981 871 S CB -0.119 63.147 63.200 0.111 0.000 0.818 871 S HN 0.133 nan 8.310 nan 0.000 0.472 872 D N 1.544 122.136 120.400 0.319 0.000 2.144 872 D HA -0.030 4.598 4.640 -0.021 0.000 0.199 872 D C 2.040 178.587 176.300 0.411 0.000 0.984 872 D CA 0.989 55.240 54.000 0.419 0.000 0.834 872 D CB -0.563 40.545 40.800 0.513 0.000 0.955 872 D HN 0.333 nan 8.370 nan 0.000 0.465 873 V N 0.838 120.818 119.914 0.111 0.000 2.469 873 V HA -0.209 3.898 4.120 -0.021 0.000 0.251 873 V C 2.118 178.396 176.094 0.307 0.000 1.064 873 V CA 1.178 63.444 62.300 -0.057 0.000 1.066 873 V CB -0.442 31.208 31.823 -0.288 0.000 0.667 873 V HN 0.409 nan 8.190 nan 0.000 0.461 874 W N 1.188 122.614 121.300 0.211 0.000 2.332 874 W HA -0.225 4.425 4.660 -0.017 0.000 0.321 874 W C 2.580 179.376 176.519 0.462 0.000 1.219 874 W CA 2.271 59.825 57.345 0.349 0.000 1.277 874 W CB -0.639 29.004 29.460 0.304 0.000 1.161 874 W HN 0.332 nan 8.180 nan 0.000 0.476 875 S N 0.098 116.263 115.700 0.776 0.000 2.359 875 S HA -0.299 4.159 4.470 -0.021 0.000 0.224 875 S C 1.511 176.449 174.600 0.564 0.000 1.035 875 S CA 1.818 60.431 58.200 0.689 0.000 1.018 875 S CB -1.322 62.225 63.200 0.578 0.000 0.876 875 S HN 0.431 nan 8.310 nan 0.000 0.448 876 Y N 2.641 123.194 120.300 0.422 0.000 2.139 876 Y HA -0.221 4.315 4.550 -0.022 0.000 0.282 876 Y C 2.351 178.429 175.900 0.296 0.000 1.179 876 Y CA 1.371 59.686 58.100 0.358 0.000 1.161 876 Y CB -1.088 37.648 38.460 0.460 0.000 0.970 876 Y HN 0.202 nan 8.280 nan 0.000 0.511 877 G N -0.298 108.673 108.800 0.285 0.000 2.514 877 G HA2 -0.302 3.645 3.960 -0.021 0.000 0.217 877 G HA3 -0.302 3.645 3.960 -0.021 0.000 0.217 877 G C 1.681 176.781 174.900 0.333 0.000 1.198 877 G CA 2.070 47.207 45.100 0.062 0.000 0.780 877 G HN 0.387 nan 8.290 nan 0.000 0.565 878 V N 0.715 120.967 119.914 0.564 0.000 2.490 878 V HA -0.151 3.956 4.120 -0.021 0.000 0.250 878 V C 3.046 179.421 176.094 0.468 0.000 1.061 878 V CA 2.201 64.786 62.300 0.476 0.000 1.064 878 V CB -0.956 30.978 31.823 0.184 0.000 0.670 878 V HN 0.375 nan 8.190 nan 0.000 0.461 879 T N -0.022 114.750 114.554 0.365 0.000 2.915 879 T HA -0.100 4.237 4.350 -0.021 0.000 0.269 879 T C 1.890 176.616 174.700 0.044 0.000 1.071 879 T CA 1.303 63.540 62.100 0.227 0.000 1.132 879 T CB -0.042 68.890 68.868 0.108 0.000 0.878 879 T HN 0.325 nan 8.240 nan 0.000 0.479 880 V N -0.392 119.474 119.914 -0.080 0.000 2.591 880 V HA -0.060 4.047 4.120 -0.021 0.000 0.249 880 V C 1.892 178.031 176.094 0.076 0.000 1.053 880 V CA 0.961 63.176 62.300 -0.141 0.000 1.068 880 V CB -0.458 31.224 31.823 -0.235 0.000 0.689 880 V HN 0.632 nan 8.190 nan 0.000 0.462 881 W N 1.285 122.621 121.300 0.059 0.000 2.409 881 W HA -0.090 4.556 4.660 -0.023 0.000 0.299 881 W C 2.334 178.892 176.519 0.065 0.000 1.203 881 W CA 1.597 59.011 57.345 0.114 0.000 1.298 881 W CB 0.007 29.599 29.460 0.220 0.000 1.127 881 W HN 0.245 nan 8.180 nan 0.000 0.528 882 E N 0.305 120.692 120.200 0.311 0.000 2.085 882 E HA -0.277 4.060 4.350 -0.021 0.000 0.194 882 E C 2.169 178.711 176.600 -0.097 0.000 0.994 882 E CA 1.921 58.399 56.400 0.131 0.000 0.801 882 E CB -0.699 29.191 29.700 0.317 0.000 0.743 882 E HN 0.364 nan 8.360 nan 0.000 0.453 883 L N 0.278 121.463 121.223 -0.063 0.000 1.976 883 L HA -0.187 4.140 4.340 -0.021 0.000 0.209 883 L C 2.588 179.252 176.870 -0.342 0.000 1.071 883 L CA 0.814 55.583 54.840 -0.118 0.000 0.746 883 L CB -0.454 41.592 42.059 -0.022 0.000 0.890 883 L HN 0.219 nan 8.230 nan 0.000 0.432 884 M N -0.211 119.196 119.600 -0.322 0.000 2.346 884 M HA -0.122 4.345 4.480 -0.021 0.000 0.263 884 M C 1.892 177.862 176.300 -0.549 0.000 1.064 884 M CA 1.752 56.808 55.300 -0.406 0.000 1.083 884 M CB -1.468 31.011 32.600 -0.201 0.000 1.399 884 M HN 0.440 nan 8.290 nan 0.000 0.435 885 T N -4.211 109.991 114.554 -0.586 0.000 3.214 885 T HA 0.235 4.572 4.350 -0.021 0.000 0.264 885 T C 0.318 174.941 174.700 -0.129 0.000 1.012 885 T CA -0.530 61.305 62.100 -0.441 0.000 0.901 885 T CB -0.774 67.564 68.868 -0.883 0.000 1.070 885 T HN 0.225 nan 8.240 nan 0.000 0.561 886 F N 1.368 121.252 119.950 -0.109 0.000 3.090 886 F HA -0.110 4.403 4.527 -0.023 0.000 0.282 886 F C 1.398 177.190 175.800 -0.013 0.000 0.923 886 F CA 0.992 58.983 58.000 -0.016 0.000 0.977 886 F CB -2.083 36.912 39.000 -0.008 0.000 0.954 886 F HN 0.702 nan 8.300 nan 0.000 0.695 887 G N -0.525 108.295 108.800 0.033 0.000 2.140 887 G HA2 -0.142 3.806 3.960 -0.021 0.000 0.211 887 G HA3 -0.142 3.806 3.960 -0.021 0.000 0.211 887 G C 0.208 175.157 174.900 0.080 0.000 1.013 887 G CA -0.056 45.090 45.100 0.077 0.000 0.705 887 G HN 0.628 nan 8.290 nan 0.000 0.508 888 S N 0.002 115.694 115.700 -0.013 0.000 2.585 888 S HA 0.417 4.875 4.470 -0.021 0.000 0.273 888 S C 0.702 175.452 174.600 0.250 0.000 1.339 888 S CA -0.146 58.086 58.200 0.052 0.000 1.028 888 S CB 0.957 64.098 63.200 -0.098 0.000 0.906 888 S HN 0.453 nan 8.310 nan 0.000 0.528 889 K N 2.556 123.115 120.400 0.265 0.000 2.297 889 K HA 0.186 4.494 4.320 -0.021 0.000 0.286 889 K C -1.884 174.887 176.600 0.286 0.000 1.053 889 K CA -1.606 54.850 56.287 0.282 0.000 0.940 889 K CB 0.316 32.935 32.500 0.199 0.000 1.019 889 K HN 0.290 nan 8.250 nan 0.000 0.475 890 P HA -0.224 nan 4.420 nan 0.000 0.217 890 P C -0.163 176.776 177.300 -0.601 0.000 0.876 890 P CA 1.458 64.247 63.100 -0.518 0.000 1.034 890 P CB 0.014 31.294 31.700 -0.700 0.000 0.655 891 Y N -1.037 119.070 120.300 -0.322 0.000 2.903 891 Y HA 0.205 4.743 4.550 -0.020 0.000 0.387 891 Y C 0.483 176.326 175.900 -0.094 0.000 1.189 891 Y CA -0.764 57.202 58.100 -0.223 0.000 1.856 891 Y CB -1.411 36.902 38.460 -0.245 0.000 1.917 891 Y HN -0.034 nan 8.280 nan 0.000 0.448 892 D N 1.029 121.460 120.400 0.052 0.000 2.520 892 D HA 0.195 4.823 4.640 -0.021 0.000 0.243 892 D C 1.259 177.599 176.300 0.067 0.000 1.160 892 D CA 2.011 56.057 54.000 0.077 0.000 0.877 892 D CB 0.620 41.477 40.800 0.094 0.000 1.150 892 D HN 0.757 nan 8.370 nan 0.000 0.494 893 G N 3.459 112.295 108.800 0.061 0.000 2.313 893 G HA2 -0.232 3.715 3.960 -0.021 0.000 0.215 893 G HA3 -0.232 3.715 3.960 -0.021 0.000 0.215 893 G C 0.575 175.497 174.900 0.036 0.000 1.023 893 G CA -0.004 45.124 45.100 0.046 0.000 0.626 893 G HN 0.553 nan 8.290 nan 0.000 0.503 894 I N 3.493 124.087 120.570 0.040 0.000 2.337 894 I HA 0.319 4.476 4.170 -0.021 0.000 0.291 894 I C -1.909 174.210 176.117 0.002 0.000 1.046 894 I CA -1.923 59.386 61.300 0.016 0.000 1.324 894 I CB 1.126 39.133 38.000 0.011 0.000 1.409 894 I HN -0.071 nan 8.210 nan 0.000 0.494 895 P HA -0.036 nan 4.420 nan 0.000 0.266 895 P C 0.545 177.827 177.300 -0.030 0.000 1.193 895 P CA 0.091 63.187 63.100 -0.007 0.000 0.770 895 P CB 0.838 32.533 31.700 -0.009 0.000 0.836 896 A N 2.754 125.564 122.820 -0.016 0.000 1.892 896 A HA -0.228 4.079 4.320 -0.021 0.000 0.218 896 A C 2.171 179.717 177.584 -0.063 0.000 1.188 896 A CA 2.466 54.483 52.037 -0.034 0.000 0.631 896 A CB -1.847 17.156 19.000 0.005 0.000 0.822 896 A HN 0.631 nan 8.150 nan 0.000 0.447 897 S N -0.562 115.112 115.700 -0.044 0.000 2.440 897 S HA -0.184 4.274 4.470 -0.021 0.000 0.238 897 S C 1.502 176.060 174.600 -0.069 0.000 1.010 897 S CA 1.674 59.843 58.200 -0.051 0.000 0.972 897 S CB -0.266 62.913 63.200 -0.034 0.000 0.774 897 S HN 0.552 nan 8.310 nan 0.000 0.501 898 E N 0.595 120.750 120.200 -0.076 0.000 2.385 898 E HA 0.187 4.525 4.350 -0.021 0.000 0.194 898 E C 1.718 178.239 176.600 -0.132 0.000 1.013 898 E CA 0.164 56.512 56.400 -0.086 0.000 0.866 898 E CB -0.178 29.481 29.700 -0.068 0.000 0.832 898 E HN 0.432 nan 8.360 nan 0.000 0.500 899 I N 0.883 121.345 120.570 -0.181 0.000 2.069 899 I HA -0.338 3.820 4.170 -0.021 0.000 0.237 899 I C 2.358 178.334 176.117 -0.235 0.000 1.053 899 I CA 1.887 63.016 61.300 -0.285 0.000 1.311 899 I CB -1.860 35.928 38.000 -0.353 0.000 1.030 899 I HN 0.190 nan 8.210 nan 0.000 0.398 900 S N 0.928 116.516 115.700 -0.186 0.000 2.400 900 S HA -0.236 4.222 4.470 -0.021 0.000 0.234 900 S C 2.094 176.620 174.600 -0.122 0.000 1.049 900 S CA 2.013 60.118 58.200 -0.158 0.000 1.039 900 S CB -0.902 62.211 63.200 -0.146 0.000 0.856 900 S HN 0.478 nan 8.310 nan 0.000 0.465 901 S N 3.263 118.898 115.700 -0.110 0.000 2.335 901 S HA 0.012 4.470 4.470 -0.021 0.000 0.216 901 S C 2.056 176.612 174.600 -0.074 0.000 1.032 901 S CA 1.329 59.481 58.200 -0.080 0.000 1.000 901 S CB -0.890 62.269 63.200 -0.069 0.000 0.928 901 S HN 0.827 nan 8.310 nan 0.000 0.434 902 I N -0.064 120.449 120.570 -0.094 0.000 2.530 902 I HA -0.132 4.025 4.170 -0.021 0.000 0.257 902 I C 2.075 178.147 176.117 -0.074 0.000 1.179 902 I CA 1.202 62.454 61.300 -0.080 0.000 1.440 902 I CB -0.254 37.686 38.000 -0.099 0.000 1.087 902 I HN 0.112 nan 8.210 nan 0.000 0.440 903 L N 1.558 122.719 121.223 -0.103 0.000 2.023 903 L HA -0.111 4.217 4.340 -0.021 0.000 0.205 903 L C 2.568 179.440 176.870 0.004 0.000 1.073 903 L CA 1.893 56.703 54.840 -0.050 0.000 0.745 903 L CB -0.873 41.146 42.059 -0.066 0.000 0.900 903 L HN 0.276 nan 8.230 nan 0.000 0.435 904 E N -0.810 119.379 120.200 -0.018 0.000 2.265 904 E HA -0.236 4.101 4.350 -0.021 0.000 0.196 904 E C 1.945 178.550 176.600 0.008 0.000 0.996 904 E CA 0.889 57.289 56.400 -0.000 0.000 0.832 904 E CB -0.055 29.634 29.700 -0.019 0.000 0.756 904 E HN 0.437 nan 8.360 nan 0.000 0.491 905 K N -0.744 119.654 120.400 -0.002 0.000 2.365 905 K HA -0.024 4.284 4.320 -0.021 0.000 0.199 905 K C 1.168 177.780 176.600 0.020 0.000 1.045 905 K CA 0.695 56.984 56.287 0.005 0.000 0.962 905 K CB 0.338 32.836 32.500 -0.004 0.000 0.759 905 K HN 0.269 nan 8.250 nan 0.000 0.469 906 G N 1.359 110.177 108.800 0.029 0.000 2.154 906 G HA2 -0.161 3.786 3.960 -0.021 0.000 0.186 906 G HA3 -0.161 3.786 3.960 -0.021 0.000 0.186 906 G C -0.403 174.526 174.900 0.048 0.000 1.000 906 G CA -0.504 44.624 45.100 0.046 0.000 0.664 906 G HN 0.164 nan 8.290 nan 0.000 0.513 907 E N 0.624 120.843 120.200 0.032 0.000 2.366 907 E HA 0.584 4.921 4.350 -0.021 0.000 0.266 907 E C 0.377 176.999 176.600 0.036 0.000 1.051 907 E CA 0.025 56.446 56.400 0.035 0.000 0.884 907 E CB 0.956 30.665 29.700 0.016 0.000 1.006 907 E HN 0.279 nan 8.360 nan 0.000 0.417 908 R N 1.294 121.819 120.500 0.042 0.000 2.739 908 R HA 0.378 4.705 4.340 -0.021 0.000 0.271 908 R C -0.377 175.837 176.300 -0.143 0.000 1.010 908 R CA -1.022 55.046 56.100 -0.053 0.000 0.897 908 R CB 0.679 31.016 30.300 0.061 0.000 1.236 908 R HN 0.418 nan 8.270 nan 0.000 0.466 909 L N 4.072 124.932 121.223 -0.604 0.000 2.559 909 L HA 0.042 4.370 4.340 -0.021 0.000 0.282 909 L C -1.388 175.457 176.870 -0.042 0.000 1.232 909 L CA -0.603 53.767 54.840 -0.783 0.000 0.885 909 L CB -0.072 40.963 42.059 -1.707 0.000 1.131 909 L HN 0.288 nan 8.230 nan 0.000 0.498 910 P HA -0.072 nan 4.420 nan 0.000 0.272 910 P C -1.067 176.343 177.300 0.184 0.000 1.254 910 P CA -0.496 62.715 63.100 0.185 0.000 0.795 910 P CB 0.494 32.269 31.700 0.124 0.000 1.022 911 Q N 0.741 120.284 119.800 -0.428 0.000 2.293 911 Q HA 0.233 4.561 4.340 -0.021 0.000 0.263 911 Q C -2.094 173.784 176.000 -0.203 0.000 1.002 911 Q CA -1.699 53.541 55.803 -0.938 0.000 0.910 911 Q CB -0.034 28.077 28.738 -1.045 0.000 1.185 911 Q HN 0.258 nan 8.270 nan 0.000 0.401 912 P HA 0.057 nan 4.420 nan 0.000 0.271 912 P C -2.275 175.001 177.300 -0.041 0.000 1.218 912 P CA -1.037 62.036 63.100 -0.046 0.000 0.780 912 P CB 0.576 32.213 31.700 -0.105 0.000 0.901 913 P HA -0.191 nan 4.420 nan 0.000 0.215 913 P C 1.335 178.649 177.300 0.023 0.000 1.157 913 P CA 1.399 64.501 63.100 0.004 0.000 0.874 913 P CB -0.450 31.265 31.700 0.024 0.000 0.790 914 I N -4.282 116.323 120.570 0.058 0.000 2.830 914 I HA -0.021 4.137 4.170 -0.021 0.000 0.263 914 I C 0.366 176.516 176.117 0.056 0.000 1.230 914 I CA 0.439 61.785 61.300 0.078 0.000 1.480 914 I CB -1.021 37.067 38.000 0.147 0.000 1.095 914 I HN -0.184 nan 8.210 nan 0.000 0.455 915 C N 3.177 122.503 119.300 0.043 0.000 2.593 915 C HA 0.367 4.814 4.460 -0.021 0.000 0.409 915 C C 1.473 176.498 174.990 0.059 0.000 1.304 915 C CA -0.187 58.875 59.018 0.072 0.000 2.007 915 C CB 0.246 28.052 27.740 0.110 0.000 2.614 915 C HN 0.594 nan 8.230 nan 0.000 0.585 916 T N 0.761 115.360 114.554 0.075 0.000 2.788 916 T HA 0.240 4.577 4.350 -0.021 0.000 0.280 916 T C 1.181 175.928 174.700 0.078 0.000 0.984 916 T CA -0.463 61.662 62.100 0.041 0.000 0.972 916 T CB 0.453 69.317 68.868 -0.006 0.000 1.039 916 T HN 0.438 nan 8.240 nan 0.000 0.530 917 I N 1.127 121.731 120.570 0.057 0.000 2.226 917 I HA -0.070 4.088 4.170 -0.021 0.000 0.245 917 I C 1.692 177.878 176.117 0.115 0.000 1.100 917 I CA 1.605 62.967 61.300 0.103 0.000 1.374 917 I CB -1.001 37.038 38.000 0.065 0.000 1.057 917 I HN 0.809 nan 8.210 nan 0.000 0.413 918 D N -0.378 120.063 120.400 0.068 0.000 2.133 918 D HA -0.209 4.419 4.640 -0.021 0.000 0.195 918 D C 2.287 178.642 176.300 0.092 0.000 0.997 918 D CA 1.912 55.955 54.000 0.073 0.000 0.840 918 D CB -0.378 40.468 40.800 0.078 0.000 0.947 918 D HN 0.284 nan 8.370 nan 0.000 0.452 919 V N 0.108 120.112 119.914 0.150 0.000 2.229 919 V HA -0.271 3.836 4.120 -0.021 0.000 0.243 919 V C 2.000 178.173 176.094 0.131 0.000 1.042 919 V CA 1.512 63.898 62.300 0.145 0.000 1.000 919 V CB -0.785 31.170 31.823 0.219 0.000 0.637 919 V HN 0.195 nan 8.190 nan 0.000 0.446 920 Y N 0.157 120.487 120.300 0.050 0.000 2.132 920 Y HA -0.378 4.157 4.550 -0.025 0.000 0.280 920 Y C 2.477 178.357 175.900 -0.034 0.000 1.193 920 Y CA 2.343 60.466 58.100 0.038 0.000 1.157 920 Y CB -0.461 38.041 38.460 0.070 0.000 0.966 920 Y HN 0.197 nan 8.280 nan 0.000 0.511 921 M N -0.065 119.505 119.600 -0.050 0.000 2.144 921 M HA -0.232 4.235 4.480 -0.021 0.000 0.260 921 M C 1.957 178.111 176.300 -0.244 0.000 1.067 921 M CA 1.694 56.897 55.300 -0.162 0.000 1.095 921 M CB -0.643 31.927 32.600 -0.051 0.000 1.365 921 M HN 0.383 nan 8.290 nan 0.000 0.406 922 I N -1.749 118.697 120.570 -0.207 0.000 2.500 922 I HA -0.267 3.891 4.170 -0.021 0.000 0.252 922 I C 2.117 178.033 176.117 -0.335 0.000 1.142 922 I CA 0.804 61.966 61.300 -0.230 0.000 1.451 922 I CB -0.491 37.375 38.000 -0.224 0.000 1.093 922 I HN 0.279 nan 8.210 nan 0.000 0.430 923 M N 0.405 119.757 119.600 -0.413 0.000 2.086 923 M HA -0.166 4.301 4.480 -0.021 0.000 0.261 923 M C 2.490 177.946 176.300 -1.408 0.000 1.067 923 M CA 1.620 56.455 55.300 -0.776 0.000 1.116 923 M CB -0.623 31.620 32.600 -0.596 0.000 1.348 923 M HN 0.065 nan 8.290 nan 0.000 0.407 924 V N 0.811 120.084 119.914 -1.069 0.000 2.255 924 V HA -0.299 3.808 4.120 -0.021 0.000 0.247 924 V C 2.200 177.963 176.094 -0.552 0.000 1.051 924 V CA 1.942 63.788 62.300 -0.757 0.000 1.018 924 V CB -0.860 30.668 31.823 -0.491 0.000 0.641 924 V HN 0.457 nan 8.190 nan 0.000 0.445 925 K N -0.656 119.489 120.400 -0.425 0.000 2.293 925 K HA -0.227 4.081 4.320 -0.021 0.000 0.204 925 K C 1.942 178.378 176.600 -0.272 0.000 1.045 925 K CA 1.726 57.853 56.287 -0.267 0.000 0.933 925 K CB -0.481 31.899 32.500 -0.201 0.000 0.736 925 K HN 0.542 nan 8.250 nan 0.000 0.463 926 C N -0.569 118.440 119.300 -0.484 0.000 2.562 926 C HA 0.028 4.476 4.460 -0.021 0.000 0.266 926 C C 0.910 175.695 174.990 -0.342 0.000 1.382 926 C CA -0.511 58.284 59.018 -0.372 0.000 1.742 926 C CB -0.747 26.744 27.740 -0.416 0.000 1.812 926 C HN 0.527 nan 8.230 nan 0.000 0.559 927 W N 0.525 121.511 121.300 -0.523 0.000 3.015 927 W HA 0.451 5.099 4.660 -0.019 0.000 0.429 927 W C 0.250 176.577 176.519 -0.320 0.000 0.976 927 W CA -1.263 55.455 57.345 -1.044 0.000 2.086 927 W CB -1.182 27.625 29.460 -1.088 0.000 1.125 927 W HN 0.281 nan 8.180 nan 0.000 0.721 928 M N 0.581 120.264 119.600 0.138 0.000 2.228 928 M HA 0.102 4.570 4.480 -0.021 0.000 0.326 928 M C 1.514 178.019 176.300 0.342 0.000 1.122 928 M CA -0.078 55.334 55.300 0.185 0.000 1.161 928 M CB 1.329 33.989 32.600 0.099 0.000 1.437 928 M HN -0.256 nan 8.290 nan 0.000 0.465 929 I N 0.102 120.815 120.570 0.239 0.000 2.353 929 I HA -0.115 4.043 4.170 -0.021 0.000 0.248 929 I C 0.774 176.981 176.117 0.150 0.000 1.119 929 I CA 1.135 62.559 61.300 0.206 0.000 1.417 929 I CB -1.007 37.067 38.000 0.123 0.000 1.078 929 I HN 0.693 nan 8.210 nan 0.000 0.421 930 D N 1.581 122.053 120.400 0.119 0.000 2.374 930 D HA 0.331 4.958 4.640 -0.021 0.000 0.240 930 D C 1.308 177.664 176.300 0.094 0.000 1.229 930 D CA 0.266 54.315 54.000 0.083 0.000 0.895 930 D CB 1.163 41.997 40.800 0.056 0.000 1.046 930 D HN 0.171 nan 8.370 nan 0.000 0.498 931 A N 4.352 127.226 122.820 0.091 0.000 1.929 931 A HA -0.276 4.031 4.320 -0.021 0.000 0.221 931 A C 1.801 179.424 177.584 0.065 0.000 1.211 931 A CA 1.742 53.835 52.037 0.093 0.000 0.657 931 A CB -0.444 18.592 19.000 0.060 0.000 0.827 931 A HN 0.679 nan 8.150 nan 0.000 0.462 932 D N -0.452 119.974 120.400 0.043 0.000 2.403 932 D HA -0.012 4.616 4.640 -0.021 0.000 0.227 932 D C 1.332 177.644 176.300 0.020 0.000 0.995 932 D CA 1.060 55.077 54.000 0.027 0.000 0.928 932 D CB -0.012 40.800 40.800 0.020 0.000 0.887 932 D HN 0.423 nan 8.370 nan 0.000 0.529 933 S N -0.328 115.390 115.700 0.030 0.000 2.524 933 S HA 0.113 4.570 4.470 -0.021 0.000 0.215 933 S C 0.702 175.304 174.600 0.003 0.000 0.986 933 S CA -0.328 57.881 58.200 0.016 0.000 0.911 933 S CB 0.909 64.124 63.200 0.024 0.000 0.805 933 S HN 0.161 nan 8.310 nan 0.000 0.501 934 R N 2.262 122.770 120.500 0.014 0.000 2.390 934 R HA 0.296 4.623 4.340 -0.021 0.000 0.291 934 R C -2.795 173.473 176.300 -0.053 0.000 1.070 934 R CA -1.764 54.329 56.100 -0.012 0.000 1.014 934 R CB -0.104 30.220 30.300 0.039 0.000 1.007 934 R HN 0.051 nan 8.270 nan 0.000 0.466 935 P HA -0.090 nan 4.420 nan 0.000 0.267 935 P C -0.858 176.365 177.300 -0.129 0.000 1.201 935 P CA 0.344 63.390 63.100 -0.091 0.000 0.775 935 P CB 0.537 32.182 31.700 -0.092 0.000 0.854 936 K N 2.574 122.915 120.400 -0.099 0.000 2.172 936 K HA 0.230 4.538 4.320 -0.021 0.000 0.276 936 K C 1.226 177.786 176.600 -0.066 0.000 1.013 936 K CA -0.403 55.819 56.287 -0.109 0.000 0.913 936 K CB 0.226 32.702 32.500 -0.041 0.000 1.055 936 K HN 0.432 nan 8.250 nan 0.000 0.461 937 F N 1.986 121.894 119.950 -0.070 0.000 2.063 937 F HA -0.384 4.130 4.527 -0.022 0.000 0.297 937 F C 2.614 178.351 175.800 -0.106 0.000 1.099 937 F CA 1.813 59.734 58.000 -0.131 0.000 1.220 937 F CB -0.161 38.765 39.000 -0.124 0.000 0.972 937 F HN 0.622 nan 8.300 nan 0.000 0.487 938 R N 1.016 121.593 120.500 0.127 0.000 2.103 938 R HA -0.239 4.089 4.340 -0.021 0.000 0.242 938 R C 1.660 177.976 176.300 0.027 0.000 1.142 938 R CA 2.205 58.335 56.100 0.051 0.000 0.960 938 R CB -1.034 29.280 30.300 0.025 0.000 0.858 938 R HN 0.360 nan 8.270 nan 0.000 0.439 939 E N 1.019 121.227 120.200 0.013 0.000 2.077 939 E HA -0.123 4.215 4.350 -0.021 0.000 0.193 939 E C 2.254 178.847 176.600 -0.012 0.000 0.989 939 E CA 1.515 57.907 56.400 -0.014 0.000 0.800 939 E CB -0.143 29.538 29.700 -0.033 0.000 0.746 939 E HN 0.346 nan 8.360 nan 0.000 0.452 940 L N 0.801 122.034 121.223 0.018 0.000 1.989 940 L HA -0.230 4.097 4.340 -0.021 0.000 0.211 940 L C 2.531 179.478 176.870 0.128 0.000 1.071 940 L CA 1.135 56.017 54.840 0.070 0.000 0.749 940 L CB -0.515 41.584 42.059 0.067 0.000 0.890 940 L HN 0.196 nan 8.230 nan 0.000 0.431 941 I N -0.001 120.619 120.570 0.085 0.000 2.185 941 I HA -0.377 3.781 4.170 -0.021 0.000 0.246 941 I C 2.439 178.590 176.117 0.057 0.000 1.088 941 I CA 1.732 63.074 61.300 0.069 0.000 1.347 941 I CB -0.327 37.682 38.000 0.015 0.000 1.041 941 I HN 0.264 nan 8.210 nan 0.000 0.415 942 I N -0.107 120.474 120.570 0.018 0.000 2.286 942 I HA -0.217 3.941 4.170 -0.021 0.000 0.245 942 I C 2.612 178.703 176.117 -0.044 0.000 1.104 942 I CA 1.171 62.465 61.300 -0.011 0.000 1.397 942 I CB -0.457 37.530 38.000 -0.022 0.000 1.072 942 I HN 0.226 nan 8.210 nan 0.000 0.417 943 E N 0.705 120.850 120.200 -0.092 0.000 2.072 943 E HA -0.174 4.163 4.350 -0.021 0.000 0.191 943 E C 2.191 178.636 176.600 -0.259 0.000 0.985 943 E CA 1.427 57.703 56.400 -0.206 0.000 0.801 943 E CB -0.103 29.411 29.700 -0.310 0.000 0.750 943 E HN 0.363 nan 8.360 nan 0.000 0.452 944 F N 1.043 120.961 119.950 -0.055 0.000 2.234 944 F HA -0.102 4.414 4.527 -0.018 0.000 0.299 944 F C 2.696 178.434 175.800 -0.102 0.000 1.087 944 F CA 0.687 58.646 58.000 -0.069 0.000 1.340 944 F CB -0.339 38.665 39.000 0.007 0.000 1.031 944 F HN -0.088 nan 8.300 nan 0.000 0.500 945 S N -0.269 115.480 115.700 0.082 0.000 2.368 945 S HA -0.222 4.235 4.470 -0.021 0.000 0.225 945 S C 2.122 176.694 174.600 -0.047 0.000 1.030 945 S CA 1.303 59.511 58.200 0.013 0.000 0.999 945 S CB -0.266 62.935 63.200 0.002 0.000 0.844 945 S HN 0.344 nan 8.310 nan 0.000 0.459 946 K N 0.960 121.308 120.400 -0.087 0.000 2.026 946 K HA -0.085 4.223 4.320 -0.021 0.000 0.208 946 K C 2.112 178.565 176.600 -0.245 0.000 1.048 946 K CA 1.472 57.680 56.287 -0.131 0.000 0.929 946 K CB -0.233 32.190 32.500 -0.129 0.000 0.713 946 K HN 0.320 nan 8.250 nan 0.000 0.439 947 M N 0.334 119.689 119.600 -0.408 0.000 2.159 947 M HA -0.084 4.383 4.480 -0.021 0.000 0.263 947 M C 2.344 178.447 176.300 -0.328 0.000 1.063 947 M CA 1.515 56.358 55.300 -0.762 0.000 1.110 947 M CB -0.287 31.849 32.600 -0.773 0.000 1.374 947 M HN 0.257 nan 8.290 nan 0.000 0.411 948 A N 0.344 123.081 122.820 -0.138 0.000 2.076 948 A HA -0.142 4.165 4.320 -0.021 0.000 0.220 948 A C 2.146 179.697 177.584 -0.054 0.000 1.160 948 A CA 1.460 53.460 52.037 -0.062 0.000 0.653 948 A CB -0.671 18.310 19.000 -0.031 0.000 0.801 948 A HN 0.450 nan 8.150 nan 0.000 0.455 949 R N -1.264 119.194 120.500 -0.070 0.000 2.313 949 R HA 0.006 4.334 4.340 -0.021 0.000 0.199 949 R C -0.313 175.987 176.300 -0.000 0.000 0.958 949 R CA 0.746 56.827 56.100 -0.032 0.000 1.047 949 R CB 0.226 30.508 30.300 -0.031 0.000 0.955 949 R HN 0.318 nan 8.270 nan 0.000 0.481 950 D N -0.933 119.471 120.400 0.007 0.000 3.453 950 D HA 0.070 4.697 4.640 -0.021 0.000 0.312 950 D C -1.944 174.455 176.300 0.165 0.000 1.349 950 D CA -1.405 52.661 54.000 0.110 0.000 0.739 950 D CB 0.784 41.724 40.800 0.233 0.000 1.312 950 D HN -0.106 nan 8.370 nan 0.000 0.628 951 P HA -0.258 nan 4.420 nan 0.000 0.216 951 P C 1.140 178.528 177.300 0.147 0.000 1.167 951 P CA 1.365 64.517 63.100 0.087 0.000 0.933 951 P CB 0.257 31.973 31.700 0.026 0.000 0.793 952 Q N -1.031 118.827 119.800 0.098 0.000 2.591 952 Q HA -0.094 4.233 4.340 -0.021 0.000 0.219 952 Q C 2.222 178.268 176.000 0.078 0.000 0.981 952 Q CA 0.375 56.223 55.803 0.075 0.000 0.945 952 Q CB -0.395 28.366 28.738 0.037 0.000 0.985 952 Q HN 0.326 nan 8.270 nan 0.000 0.542 953 R N -0.886 119.701 120.500 0.145 0.000 2.365 953 R HA 0.015 4.343 4.340 -0.021 0.000 0.223 953 R C 0.265 176.463 176.300 -0.170 0.000 0.899 953 R CA 0.318 56.417 56.100 -0.003 0.000 1.059 953 R CB 0.605 30.892 30.300 -0.022 0.000 1.086 953 R HN 0.211 nan 8.270 nan 0.000 0.522 954 Y N -0.599 119.711 120.300 0.017 0.000 2.423 954 Y HA 0.384 4.933 4.550 -0.000 0.000 0.257 954 Y C 0.009 175.931 175.900 0.037 0.000 1.087 954 Y CA -0.180 57.936 58.100 0.027 0.000 1.258 954 Y CB 1.138 39.618 38.460 0.033 0.000 1.237 954 Y HN -0.152 nan 8.280 nan 0.000 0.517 955 L N 1.133 122.461 121.223 0.175 0.000 2.404 955 L HA 0.523 4.850 4.340 -0.021 0.000 0.272 955 L C -1.261 175.655 176.870 0.077 0.000 0.980 955 L CA -0.851 54.057 54.840 0.113 0.000 0.836 955 L CB 2.360 44.479 42.059 0.100 0.000 1.238 955 L HN -0.341 nan 8.230 nan 0.000 0.408 956 V N 5.089 125.040 119.914 0.061 0.000 2.383 956 V HA 0.498 4.606 4.120 -0.021 0.000 0.275 956 V C 0.095 176.224 176.094 0.058 0.000 1.036 956 V CA -0.126 62.201 62.300 0.045 0.000 0.889 956 V CB 1.576 33.414 31.823 0.026 0.000 0.985 956 V HN 0.502 nan 8.190 nan 0.000 0.459 957 I N 3.172 123.772 120.570 0.050 0.000 2.686 957 I HA 0.459 4.616 4.170 -0.021 0.000 0.295 957 I C 0.408 176.533 176.117 0.014 0.000 1.114 957 I CA -0.792 60.541 61.300 0.055 0.000 1.038 957 I CB 2.096 40.151 38.000 0.093 0.000 1.238 957 I HN 0.631 nan 8.210 nan 0.000 0.420 958 Q N 4.094 123.889 119.800 -0.008 0.000 2.257 958 Q HA 0.517 4.844 4.340 -0.021 0.000 0.273 958 Q C 0.379 176.363 176.000 -0.027 0.000 1.153 958 Q CA 0.524 56.314 55.803 -0.022 0.000 0.922 958 Q CB -0.064 28.652 28.738 -0.037 0.000 1.242 958 Q HN 1.210 nan 8.270 nan 0.000 0.409 987 V N 1.066 120.993 119.914 0.023 0.000 3.216 987 V HA 1.002 5.109 4.120 -0.021 0.000 0.302 987 V C -0.166 175.951 176.094 0.039 0.000 1.286 987 V CA 0.232 62.547 62.300 0.025 0.000 1.048 987 V CB 1.609 33.442 31.823 0.016 0.000 1.081 987 V HN 2.085 nan 8.190 nan 0.000 0.442 988 D N 0.000 120.422 120.400 0.037 0.000 6.856 988 D HA 0.000 4.627 4.640 -0.021 0.000 0.175 988 D CA 0.000 54.025 54.000 0.042 0.000 0.868 988 D CB 0.000 40.822 40.800 0.037 0.000 0.688 988 D HN 0.000 nan 8.370 nan 0.000 0.683