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 3omc_1_B DATA FIRST_RESID 682 DATA SEQUENCE YKPVFVTEIT DDLHFYVQDV ETGTQLEKLM ENMRNDIASH PPVEGSYAPR DATA SEQUENCE RGEFCIAKFV DGEWYRARVE KVESPAKIHV FYIDYGNREV LPSTRLGTLS DATA SEQUENCE PAFSTRVLPA QATEYAFAFI QVPQDDDART DAVDSVVRDI QNTQCLLNVE DATA SEQUENCE HLSAGCPHVT LQFADSKGDV GLGLVKEGLV MVEVRKEKQF QKVITEYLNA DATA SEQUENCE QESAKSARLN LWRYGD 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 682 Y HA 0.000 nan 4.550 nan 0.000 0.201 682 Y C 0.000 175.904 175.900 0.007 0.000 1.272 682 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 682 Y CB 0.000 38.470 38.460 0.017 0.000 1.050 683 K N 4.487 124.950 120.400 0.106 0.000 2.259 683 K HA 0.540 4.859 4.320 -0.001 0.000 0.252 683 K C -2.975 173.674 176.600 0.081 0.000 0.936 683 K CA -2.076 54.256 56.287 0.075 0.000 0.810 683 K CB 2.366 34.885 32.500 0.031 0.000 1.143 683 K HN 0.164 nan 8.250 nan 0.000 0.427 684 P HA 0.047 nan 4.420 nan 0.000 0.276 684 P C -0.499 176.854 177.300 0.088 0.000 1.235 684 P CA -0.299 62.852 63.100 0.085 0.000 0.772 684 P CB 0.828 32.575 31.700 0.079 0.000 0.871 685 V N 1.061 121.034 119.914 0.099 0.000 3.078 685 V HA 0.646 4.765 4.120 -0.001 0.000 0.311 685 V C -1.200 175.005 176.094 0.185 0.000 1.138 685 V CA -1.191 61.183 62.300 0.124 0.000 1.007 685 V CB 2.284 34.158 31.823 0.084 0.000 1.045 685 V HN 0.326 nan 8.190 nan 0.000 0.432 686 F N 2.681 122.658 119.950 0.045 0.000 2.426 686 F HA 0.761 5.288 4.527 -0.001 0.000 0.348 686 F C -0.198 175.640 175.800 0.064 0.000 1.124 686 F CA -0.796 57.231 58.000 0.046 0.000 1.008 686 F CB 1.636 40.658 39.000 0.037 0.000 1.139 686 F HN 0.511 nan 8.300 nan 0.000 0.452 687 V N 6.127 125.785 119.914 -0.426 0.000 2.455 687 V HA 0.144 4.264 4.120 -0.001 0.000 0.273 687 V C 0.799 176.684 176.094 -0.347 0.000 1.045 687 V CA 0.655 62.803 62.300 -0.253 0.000 0.976 687 V CB 0.829 32.508 31.823 -0.240 0.000 0.993 687 V HN 0.967 nan 8.190 nan 0.000 0.475 688 T N 0.829 115.354 114.554 -0.048 0.000 2.990 688 T HA 0.255 4.604 4.350 -0.001 0.000 0.249 688 T C 0.340 175.093 174.700 0.087 0.000 1.039 688 T CA 0.067 62.196 62.100 0.048 0.000 1.036 688 T CB 0.462 69.419 68.868 0.148 0.000 0.994 688 T HN 0.547 nan 8.240 nan 0.000 0.489 689 E N 0.489 120.778 120.200 0.149 0.000 2.347 689 E HA 0.483 4.832 4.350 -0.001 0.000 0.285 689 E C -1.932 174.829 176.600 0.268 0.000 0.925 689 E CA -0.804 55.704 56.400 0.180 0.000 0.779 689 E CB 1.093 30.895 29.700 0.171 0.000 1.233 689 E HN 0.116 nan 8.360 nan 0.000 0.414 690 I N 3.668 124.362 120.570 0.206 0.000 2.354 690 I HA 0.345 4.515 4.170 -0.001 0.000 0.292 690 I C 0.772 177.022 176.117 0.222 0.000 0.989 690 I CA -0.631 60.809 61.300 0.234 0.000 1.188 690 I CB 0.815 38.918 38.000 0.172 0.000 1.342 690 I HN 0.740 nan 8.210 nan 0.000 0.457 691 T N 0.559 115.259 114.554 0.243 0.000 2.874 691 T HA 0.238 4.588 4.350 -0.001 0.000 0.281 691 T C 0.766 175.557 174.700 0.152 0.000 0.994 691 T CA -0.526 61.693 62.100 0.198 0.000 1.015 691 T CB 1.453 70.430 68.868 0.182 0.000 1.028 691 T HN 0.460 nan 8.240 nan 0.000 0.523 692 D N 0.629 121.097 120.400 0.114 0.000 2.263 692 D HA -0.064 4.575 4.640 -0.001 0.000 0.208 692 D C 1.273 177.624 176.300 0.085 0.000 0.971 692 D CA 1.031 55.084 54.000 0.089 0.000 0.867 692 D CB -0.090 40.750 40.800 0.067 0.000 0.929 692 D HN 0.842 nan 8.370 nan 0.000 0.492 693 D N 0.271 120.720 120.400 0.082 0.000 2.395 693 D HA -0.012 4.627 4.640 -0.001 0.000 0.226 693 D C 1.068 177.492 176.300 0.208 0.000 1.146 693 D CA -0.599 53.458 54.000 0.095 0.000 0.830 693 D CB -0.061 40.746 40.800 0.013 0.000 0.958 693 D HN -0.085 nan 8.370 nan 0.000 0.501 694 L N 0.647 122.000 121.223 0.216 0.000 3.865 694 L HA -0.241 4.099 4.340 -0.001 0.000 0.408 694 L C -0.752 176.313 176.870 0.324 0.000 1.209 694 L CA 0.766 55.774 54.840 0.280 0.000 0.940 694 L CB -2.037 40.167 42.059 0.242 0.000 1.971 694 L HN 0.394 nan 8.230 nan 0.000 0.899 695 H N -0.651 118.445 119.070 0.043 0.000 2.500 695 H HA 0.754 5.309 4.556 -0.001 0.000 0.351 695 H C -0.099 175.216 175.328 -0.022 0.000 1.281 695 H CA 0.086 56.047 56.048 -0.144 0.000 1.368 695 H CB 1.055 30.652 29.762 -0.276 0.000 1.616 695 H HN 0.218 nan 8.280 nan 0.000 0.591 696 F N -1.468 118.399 119.950 -0.139 0.000 2.654 696 F HA 0.413 4.940 4.527 -0.001 0.000 0.308 696 F C -1.987 173.715 175.800 -0.164 0.000 1.108 696 F CA -1.253 56.692 58.000 -0.091 0.000 0.957 696 F CB 0.707 39.631 39.000 -0.126 0.000 1.309 696 F HN 0.266 nan 8.300 nan 0.000 0.446 697 Y N 1.698 122.113 120.300 0.192 0.000 2.361 697 Y HA 0.684 5.234 4.550 -0.001 0.000 0.332 697 Y C 0.169 176.194 175.900 0.209 0.000 1.101 697 Y CA -0.930 57.246 58.100 0.127 0.000 1.137 697 Y CB 2.074 40.587 38.460 0.088 0.000 1.207 697 Y HN 0.707 nan 8.280 nan 0.000 0.463 698 V N -0.006 120.121 119.914 0.355 0.000 3.040 698 V HA 0.627 4.746 4.120 -0.001 0.000 0.312 698 V C -1.142 175.079 176.094 0.211 0.000 1.115 698 V CA -1.135 61.328 62.300 0.272 0.000 0.998 698 V CB 2.065 34.056 31.823 0.280 0.000 1.042 698 V HN 0.772 nan 8.190 nan 0.000 0.433 699 Q N 1.307 121.212 119.800 0.175 0.000 2.245 699 Q HA 0.395 4.734 4.340 -0.001 0.000 0.256 699 Q C -1.041 175.043 176.000 0.139 0.000 0.942 699 Q CA -0.595 55.283 55.803 0.125 0.000 0.896 699 Q CB 1.927 30.717 28.738 0.087 0.000 1.272 699 Q HN 0.852 nan 8.270 nan 0.000 0.442 700 D N 1.783 122.247 120.400 0.106 0.000 2.343 700 D HA 0.014 4.654 4.640 -0.001 0.000 0.255 700 D C 0.695 177.038 176.300 0.073 0.000 1.187 700 D CA 0.053 54.108 54.000 0.092 0.000 0.875 700 D CB 1.612 42.459 40.800 0.079 0.000 1.136 700 D HN 0.313 nan 8.370 nan 0.000 0.469 701 V N 4.399 124.360 119.914 0.079 0.000 2.568 701 V HA -0.214 3.906 4.120 -0.001 0.000 0.253 701 V C 2.327 178.443 176.094 0.037 0.000 1.072 701 V CA 1.791 64.126 62.300 0.059 0.000 1.084 701 V CB -0.516 31.350 31.823 0.071 0.000 0.676 701 V HN 0.686 nan 8.190 nan 0.000 0.469 702 E N 0.715 120.939 120.200 0.040 0.000 2.160 702 E HA -0.223 4.126 4.350 -0.001 0.000 0.195 702 E C 1.744 178.359 176.600 0.024 0.000 0.991 702 E CA 1.743 58.162 56.400 0.031 0.000 0.810 702 E CB 0.003 29.723 29.700 0.034 0.000 0.742 702 E HN 0.756 nan 8.360 nan 0.000 0.466 703 T N -3.637 110.931 114.554 0.024 0.000 3.174 703 T HA 0.313 4.663 4.350 -0.001 0.000 0.269 703 T C 1.438 176.142 174.700 0.007 0.000 1.017 703 T CA 0.056 62.166 62.100 0.017 0.000 0.899 703 T CB 0.892 69.773 68.868 0.021 0.000 1.077 703 T HN 0.145 nan 8.240 nan 0.000 0.552 704 G N 2.653 111.453 108.800 0.000 0.000 2.418 704 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.217 704 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.217 704 G C 1.739 176.624 174.900 -0.026 0.000 1.158 704 G CA 1.537 46.623 45.100 -0.023 0.000 0.771 704 G HN 0.648 nan 8.290 nan 0.000 0.545 705 T N -1.096 113.449 114.554 -0.014 0.000 2.821 705 T HA -0.084 4.266 4.350 -0.001 0.000 0.267 705 T C 2.285 176.983 174.700 -0.003 0.000 1.046 705 T CA 1.628 63.721 62.100 -0.011 0.000 1.139 705 T CB -0.252 68.613 68.868 -0.006 0.000 0.871 705 T HN 0.325 nan 8.240 nan 0.000 0.454 706 Q N 0.777 120.579 119.800 0.003 0.000 2.084 706 Q HA 0.111 4.451 4.340 -0.001 0.000 0.202 706 Q C 2.244 178.252 176.000 0.014 0.000 0.978 706 Q CA 1.326 57.136 55.803 0.012 0.000 0.844 706 Q CB -0.595 28.152 28.738 0.015 0.000 0.898 706 Q HN 0.454 nan 8.270 nan 0.000 0.426 707 L N 0.730 121.957 121.223 0.007 0.000 2.017 707 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 707 L C 2.135 179.008 176.870 0.005 0.000 1.073 707 L CA 1.981 56.826 54.840 0.009 0.000 0.745 707 L CB -0.567 41.489 42.059 -0.006 0.000 0.894 707 L HN 0.129 nan 8.230 nan 0.000 0.432 708 E N 0.146 120.341 120.200 -0.008 0.000 2.085 708 E HA -0.285 4.064 4.350 -0.001 0.000 0.194 708 E C 2.295 178.884 176.600 -0.018 0.000 0.994 708 E CA 1.788 58.179 56.400 -0.015 0.000 0.801 708 E CB -0.269 29.415 29.700 -0.027 0.000 0.743 708 E HN 0.512 nan 8.360 nan 0.000 0.453 709 K N -0.392 120.003 120.400 -0.007 0.000 2.057 709 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 709 K C 2.248 178.846 176.600 -0.002 0.000 1.049 709 K CA 1.243 57.530 56.287 -0.001 0.000 0.931 709 K CB -0.284 32.224 32.500 0.014 0.000 0.714 709 K HN 0.209 nan 8.250 nan 0.000 0.440 710 L N 1.014 122.244 121.223 0.011 0.000 2.017 710 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 710 L C 2.293 179.085 176.870 -0.130 0.000 1.073 710 L CA 1.518 56.367 54.840 0.015 0.000 0.745 710 L CB -0.252 41.846 42.059 0.065 0.000 0.894 710 L HN 0.257 nan 8.230 nan 0.000 0.432 711 M N -0.803 118.740 119.600 -0.095 0.000 2.080 711 M HA -0.235 4.245 4.480 -0.001 0.000 0.260 711 M C 2.207 178.402 176.300 -0.175 0.000 1.068 711 M CA 1.818 57.035 55.300 -0.138 0.000 1.109 711 M CB -1.239 31.319 32.600 -0.070 0.000 1.342 711 M HN 0.356 nan 8.290 nan 0.000 0.405 712 E N 0.270 120.401 120.200 -0.115 0.000 2.077 712 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 712 E C 1.783 178.309 176.600 -0.123 0.000 0.989 712 E CA 1.372 57.714 56.400 -0.096 0.000 0.800 712 E CB -0.291 29.378 29.700 -0.051 0.000 0.746 712 E HN 0.641 nan 8.360 nan 0.000 0.452 713 N N 0.405 119.024 118.700 -0.135 0.000 2.142 713 N HA -0.121 4.619 4.740 -0.001 0.000 0.186 713 N C 1.938 177.220 175.510 -0.379 0.000 1.023 713 N CA 0.807 53.790 53.050 -0.113 0.000 0.852 713 N CB -0.058 38.473 38.487 0.074 0.000 0.998 713 N HN 0.102 nan 8.380 nan 0.000 0.424 714 M N 1.134 120.199 119.600 -0.892 0.000 2.086 714 M HA -0.143 4.336 4.480 -0.001 0.000 0.261 714 M C 1.885 177.879 176.300 -0.511 0.000 1.067 714 M CA 1.602 56.124 55.300 -1.296 0.000 1.116 714 M CB 0.062 31.930 32.600 -1.221 0.000 1.348 714 M HN 0.030 nan 8.290 nan 0.000 0.407 715 R N 0.008 120.320 120.500 -0.313 0.000 2.096 715 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 715 R C 2.044 178.289 176.300 -0.092 0.000 1.127 715 R CA 1.714 57.727 56.100 -0.144 0.000 0.968 715 R CB -0.621 29.637 30.300 -0.069 0.000 0.861 715 R HN 0.468 nan 8.270 nan 0.000 0.440 716 N N 0.956 119.604 118.700 -0.087 0.000 2.120 716 N HA -0.185 4.554 4.740 -0.001 0.000 0.188 716 N C 1.312 176.827 175.510 0.009 0.000 1.024 716 N CA 1.642 54.676 53.050 -0.026 0.000 0.852 716 N CB -0.262 38.218 38.487 -0.011 0.000 1.003 716 N HN 0.090 nan 8.380 nan 0.000 0.424 717 D N -0.455 119.950 120.400 0.008 0.000 2.144 717 D HA 0.002 4.641 4.640 -0.001 0.000 0.200 717 D C 1.950 178.302 176.300 0.087 0.000 0.978 717 D CA 0.744 54.811 54.000 0.112 0.000 0.833 717 D CB -0.053 40.857 40.800 0.184 0.000 0.961 717 D HN 0.373 nan 8.370 nan 0.000 0.470 718 I N 0.309 120.833 120.570 -0.076 0.000 2.315 718 I HA -0.171 3.998 4.170 -0.001 0.000 0.248 718 I C 2.454 178.519 176.117 -0.085 0.000 1.117 718 I CA 0.941 62.132 61.300 -0.182 0.000 1.404 718 I CB -0.276 37.422 38.000 -0.502 0.000 1.071 718 I HN -0.003 nan 8.210 nan 0.000 0.419 719 A N -0.067 122.734 122.820 -0.031 0.000 1.940 719 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 719 A C 2.463 180.034 177.584 -0.022 0.000 1.176 719 A CA 2.268 54.309 52.037 0.007 0.000 0.631 719 A CB -0.646 18.367 19.000 0.020 0.000 0.814 719 A HN 0.385 nan 8.150 nan 0.000 0.446 720 S N -1.269 114.416 115.700 -0.027 0.000 2.470 720 S HA 0.029 4.499 4.470 -0.001 0.000 0.225 720 S C 0.479 174.834 174.600 -0.408 0.000 1.006 720 S CA 0.198 58.298 58.200 -0.166 0.000 0.934 720 S CB -0.117 63.018 63.200 -0.109 0.000 0.778 720 S HN 0.723 nan 8.310 nan 0.000 0.517 721 H N 0.989 120.033 119.070 -0.043 0.000 2.379 721 H HA 0.299 4.854 4.556 -0.001 0.000 0.229 721 H C -2.905 172.376 175.328 -0.077 0.000 1.423 721 H CA -1.644 54.374 56.048 -0.050 0.000 1.375 721 H CB 0.247 29.979 29.762 -0.049 0.000 1.592 721 H HN 0.254 nan 8.280 nan 0.000 0.507 722 P HA 0.116 nan 4.420 nan 0.000 0.272 722 P C -2.352 174.946 177.300 -0.004 0.000 1.230 722 P CA -1.267 61.825 63.100 -0.013 0.000 0.788 722 P CB 0.073 31.787 31.700 0.023 0.000 0.949 723 P HA -0.014 nan 4.420 nan 0.000 0.264 723 P C -0.606 176.737 177.300 0.072 0.000 1.183 723 P CA 0.098 63.220 63.100 0.037 0.000 0.763 723 P CB 0.121 31.878 31.700 0.096 0.000 0.807 724 V N 4.513 124.477 119.914 0.083 0.000 2.493 724 V HA -0.085 4.034 4.120 -0.001 0.000 0.292 724 V C 1.176 177.318 176.094 0.080 0.000 1.016 724 V CA 0.517 62.863 62.300 0.077 0.000 1.097 724 V CB -0.973 30.900 31.823 0.082 0.000 0.947 724 V HN 0.765 nan 8.190 nan 0.000 0.479 725 E N 3.324 123.562 120.200 0.063 0.000 2.660 725 E HA -0.292 4.057 4.350 -0.001 0.000 0.260 725 E C 1.179 177.823 176.600 0.073 0.000 1.122 725 E CA 0.529 56.964 56.400 0.059 0.000 0.755 725 E CB -1.382 28.349 29.700 0.051 0.000 1.345 725 E HN 1.497 nan 8.360 nan 0.000 0.421 726 G N -0.007 108.847 108.800 0.090 0.000 2.160 726 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.251 726 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.251 726 G C 0.036 175.020 174.900 0.140 0.000 1.008 726 G CA 0.865 46.034 45.100 0.115 0.000 0.724 726 G HN 1.074 nan 8.290 nan 0.000 0.514 727 S N -1.527 114.260 115.700 0.146 0.000 2.570 727 S HA 0.746 5.216 4.470 -0.001 0.000 0.270 727 S C -1.255 173.483 174.600 0.230 0.000 1.149 727 S CA -0.749 57.551 58.200 0.168 0.000 0.837 727 S CB 2.761 66.025 63.200 0.107 0.000 1.124 727 S HN 1.579 nan 8.310 nan 0.000 0.465 728 Y N 0.662 121.012 120.300 0.083 0.000 2.401 728 Y HA 0.648 5.197 4.550 -0.001 0.000 0.330 728 Y C -0.997 174.941 175.900 0.063 0.000 1.071 728 Y CA -0.450 57.687 58.100 0.062 0.000 1.049 728 Y CB 1.892 40.384 38.460 0.052 0.000 1.239 728 Y HN 1.202 nan 8.280 nan 0.000 0.437 729 A N 8.138 130.586 122.820 -0.620 0.000 2.511 729 A HA 0.648 4.967 4.320 -0.001 0.000 0.340 729 A C -2.846 174.390 177.584 -0.579 0.000 1.396 729 A CA -1.565 50.224 52.037 -0.414 0.000 0.887 729 A CB -0.439 18.422 19.000 -0.231 0.000 1.145 729 A HN 0.461 nan 8.150 nan 0.000 0.497 730 P HA 0.347 nan 4.420 nan 0.000 0.276 730 P C -0.095 177.159 177.300 -0.077 0.000 1.244 730 P CA -0.419 62.602 63.100 -0.131 0.000 0.801 730 P CB 0.710 32.490 31.700 0.133 0.000 1.006 731 R N 0.620 121.098 120.500 -0.037 0.000 2.546 731 R HA 0.309 4.649 4.340 -0.001 0.000 0.266 731 R C 0.678 176.963 176.300 -0.026 0.000 1.086 731 R CA -0.908 55.173 56.100 -0.031 0.000 1.160 731 R CB 0.567 30.855 30.300 -0.019 0.000 1.138 731 R HN 0.493 nan 8.270 nan 0.000 0.567 732 R N 0.196 120.676 120.500 -0.033 0.000 2.494 732 R HA -0.126 4.213 4.340 -0.001 0.000 0.291 732 R C 0.653 176.917 176.300 -0.058 0.000 0.953 732 R CA 1.670 57.743 56.100 -0.046 0.000 1.098 732 R CB -0.114 30.158 30.300 -0.047 0.000 0.911 732 R HN 0.919 nan 8.270 nan 0.000 0.407 733 G N 2.755 111.495 108.800 -0.099 0.000 2.241 733 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.244 733 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.244 733 G C 0.041 174.828 174.900 -0.189 0.000 0.998 733 G CA 0.351 45.367 45.100 -0.140 0.000 0.621 733 G HN 0.678 nan 8.290 nan 0.000 0.519 734 E N 0.255 120.395 120.200 -0.100 0.000 2.338 734 E HA 0.524 4.874 4.350 -0.001 0.000 0.272 734 E C -0.202 176.349 176.600 -0.081 0.000 1.029 734 E CA -0.822 55.571 56.400 -0.012 0.000 0.872 734 E CB 0.190 29.939 29.700 0.081 0.000 1.015 734 E HN 0.166 nan 8.360 nan 0.000 0.417 735 F N 3.351 123.352 119.950 0.086 0.000 2.382 735 F HA 0.278 4.804 4.527 -0.001 0.000 0.331 735 F C 0.683 176.543 175.800 0.099 0.000 1.121 735 F CA -0.222 57.830 58.000 0.087 0.000 1.183 735 F CB 0.759 39.804 39.000 0.075 0.000 1.207 735 F HN 0.610 nan 8.300 nan 0.000 0.555 736 C N 1.406 120.871 119.300 0.274 0.000 3.293 736 C HA 0.827 5.286 4.460 -0.001 0.000 0.362 736 C C -0.708 174.388 174.990 0.176 0.000 1.539 736 C CA -1.559 57.577 59.018 0.196 0.000 1.201 736 C CB 0.874 28.750 27.740 0.227 0.000 1.770 736 C HN 0.896 nan 8.230 nan 0.000 0.440 737 I N 0.150 120.810 120.570 0.150 0.000 2.648 737 I HA 0.912 5.081 4.170 -0.001 0.000 0.304 737 I C -0.203 176.176 176.117 0.436 0.000 1.009 737 I CA -0.688 60.760 61.300 0.246 0.000 1.114 737 I CB 1.782 39.849 38.000 0.112 0.000 1.293 737 I HN 1.222 nan 8.210 nan 0.000 0.449 738 A N 3.904 127.064 122.820 0.567 0.000 2.486 738 A HA 0.575 4.894 4.320 -0.001 0.000 0.300 738 A C -1.012 176.853 177.584 0.469 0.000 1.048 738 A CA -0.822 51.499 52.037 0.473 0.000 0.696 738 A CB 1.647 20.703 19.000 0.092 0.000 1.278 738 A HN 0.787 nan 8.150 nan 0.000 0.405 739 K N 2.048 122.455 120.400 0.012 0.000 2.267 739 K HA 0.442 4.762 4.320 -0.001 0.000 0.282 739 K C -0.694 175.952 176.600 0.077 0.000 1.078 739 K CA -0.280 55.818 56.287 -0.315 0.000 0.903 739 K CB 0.248 32.204 32.500 -0.906 0.000 1.111 739 K HN 0.560 nan 8.250 nan 0.000 0.475 740 F N 3.887 123.849 119.950 0.022 0.000 2.352 740 F HA 0.077 4.603 4.527 -0.001 0.000 0.304 740 F C 1.372 177.101 175.800 -0.118 0.000 1.215 740 F CA -0.452 57.495 58.000 -0.088 0.000 1.121 740 F CB 0.661 39.435 39.000 -0.376 0.000 1.329 740 F HN 0.340 nan 8.300 nan 0.000 0.528 741 V N -0.071 119.189 119.914 -1.089 0.000 2.913 741 V HA -0.121 3.998 4.120 -0.001 0.000 0.260 741 V C 1.255 177.064 176.094 -0.474 0.000 1.098 741 V CA 1.756 63.616 62.300 -0.734 0.000 1.121 741 V CB -1.305 30.031 31.823 -0.812 0.000 0.714 741 V HN 0.793 nan 8.190 nan 0.000 0.487 742 D N 0.604 120.763 120.400 -0.402 0.000 2.349 742 D HA 0.206 4.846 4.640 -0.001 0.000 0.224 742 D C 1.688 177.939 176.300 -0.081 0.000 1.029 742 D CA 0.633 54.550 54.000 -0.138 0.000 0.879 742 D CB -0.156 40.657 40.800 0.021 0.000 0.906 742 D HN 0.862 nan 8.370 nan 0.000 0.528 743 G N -0.324 108.404 108.800 -0.121 0.000 2.162 743 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.260 743 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.260 743 G C -0.073 174.716 174.900 -0.183 0.000 0.976 743 G CA 0.134 45.141 45.100 -0.155 0.000 0.655 743 G HN 0.408 nan 8.290 nan 0.000 0.533 744 E N -0.861 119.295 120.200 -0.074 0.000 2.222 744 E HA 0.479 4.829 4.350 -0.001 0.000 0.272 744 E C -0.269 176.246 176.600 -0.142 0.000 0.982 744 E CA -0.816 55.510 56.400 -0.123 0.000 0.842 744 E CB 0.913 30.540 29.700 -0.121 0.000 1.144 744 E HN 0.335 nan 8.360 nan 0.000 0.397 745 W N 1.344 122.573 121.300 -0.118 0.000 2.315 745 W HA 0.282 4.942 4.660 -0.001 0.000 0.316 745 W C -0.244 176.128 176.519 -0.246 0.000 1.211 745 W CA -0.149 57.170 57.345 -0.043 0.000 1.201 745 W CB 0.525 29.953 29.460 -0.053 0.000 1.184 745 W HN 0.418 nan 8.180 nan 0.000 0.544 746 Y N 0.523 121.062 120.300 0.398 0.000 2.581 746 Y HA 0.446 4.996 4.550 -0.001 0.000 0.345 746 Y C 0.340 176.421 175.900 0.301 0.000 1.036 746 Y CA -1.737 56.539 58.100 0.294 0.000 1.042 746 Y CB 1.483 40.095 38.460 0.254 0.000 1.289 746 Y HN 0.146 nan 8.280 nan 0.000 0.471 747 R N 1.329 122.074 120.500 0.407 0.000 2.543 747 R HA 0.693 5.033 4.340 -0.001 0.000 0.277 747 R C -0.635 175.811 176.300 0.242 0.000 1.074 747 R CA -0.101 56.172 56.100 0.289 0.000 1.076 747 R CB 0.576 31.019 30.300 0.238 0.000 0.993 747 R HN 0.732 nan 8.270 nan 0.000 0.459 748 A N 2.389 125.313 122.820 0.172 0.000 2.583 748 A HA 0.670 4.990 4.320 -0.001 0.000 0.289 748 A C -1.222 176.421 177.584 0.099 0.000 1.151 748 A CA -0.772 51.273 52.037 0.014 0.000 0.695 748 A CB 1.969 20.805 19.000 -0.274 0.000 1.290 748 A HN 0.690 nan 8.150 nan 0.000 0.419 749 R N 0.136 120.631 120.500 -0.008 0.000 2.621 749 R HA 0.590 4.930 4.340 -0.001 0.000 0.284 749 R C -1.805 174.438 176.300 -0.095 0.000 0.998 749 R CA -0.506 55.492 56.100 -0.171 0.000 0.895 749 R CB 2.078 32.134 30.300 -0.406 0.000 1.195 749 R HN 0.565 nan 8.270 nan 0.000 0.450 750 V N 4.413 124.261 119.914 -0.109 0.000 2.508 750 V HA 0.071 4.190 4.120 -0.001 0.000 0.281 750 V C 0.813 176.872 176.094 -0.059 0.000 1.041 750 V CA 0.361 62.634 62.300 -0.046 0.000 1.016 750 V CB 1.373 33.182 31.823 -0.023 0.000 0.984 750 V HN 0.908 nan 8.190 nan 0.000 0.478 751 E N 3.139 123.332 120.200 -0.012 0.000 2.251 751 E HA 0.145 4.495 4.350 -0.001 0.000 0.194 751 E C 0.568 177.136 176.600 -0.053 0.000 0.964 751 E CA 0.276 56.653 56.400 -0.039 0.000 0.868 751 E CB 0.669 30.360 29.700 -0.015 0.000 0.828 751 E HN 0.583 nan 8.360 nan 0.000 0.481 752 K N 0.574 120.959 120.400 -0.025 0.000 2.557 752 K HA 0.272 4.591 4.320 -0.001 0.000 0.257 752 K C -1.869 174.725 176.600 -0.011 0.000 0.933 752 K CA -0.371 55.862 56.287 -0.090 0.000 0.820 752 K CB 2.284 34.612 32.500 -0.286 0.000 1.330 752 K HN -0.191 nan 8.250 nan 0.000 0.432 753 V N 4.486 124.388 119.914 -0.020 0.000 2.334 753 V HA 0.206 4.325 4.120 -0.001 0.000 0.281 753 V C 0.573 176.674 176.094 0.013 0.000 1.016 753 V CA -0.368 61.945 62.300 0.022 0.000 0.832 753 V CB 1.215 33.038 31.823 -0.001 0.000 0.999 753 V HN 0.907 nan 8.190 nan 0.000 0.439 754 E N 2.610 122.848 120.200 0.065 0.000 2.122 754 E HA 0.073 4.422 4.350 -0.001 0.000 0.190 754 E C 0.682 177.303 176.600 0.034 0.000 0.977 754 E CA 1.003 57.431 56.400 0.046 0.000 0.820 754 E CB 0.555 30.319 29.700 0.107 0.000 0.770 754 E HN 0.805 nan 8.360 nan 0.000 0.462 755 S N -1.655 114.069 115.700 0.040 0.000 2.643 755 S HA 0.169 4.639 4.470 -0.001 0.000 0.266 755 S C -2.690 171.921 174.600 0.019 0.000 1.130 755 S CA -1.101 57.113 58.200 0.022 0.000 0.817 755 S CB 1.297 64.510 63.200 0.022 0.000 1.107 755 S HN -0.292 nan 8.310 nan 0.000 0.471 756 P HA 0.109 nan 4.420 nan 0.000 0.219 756 P C 1.193 178.501 177.300 0.013 0.000 1.146 756 P CA 1.764 64.866 63.100 0.003 0.000 0.808 756 P CB -0.146 31.554 31.700 -0.001 0.000 0.779 757 A N -1.290 121.540 122.820 0.016 0.000 2.218 757 A HA 0.061 4.381 4.320 -0.001 0.000 0.209 757 A C 0.918 178.510 177.584 0.013 0.000 1.168 757 A CA 0.646 52.692 52.037 0.015 0.000 0.804 757 A CB -0.291 18.716 19.000 0.011 0.000 0.834 757 A HN 0.093 nan 8.150 nan 0.000 0.482 758 K N 0.594 121.009 120.400 0.026 0.000 2.827 758 K HA 0.465 4.784 4.320 -0.001 0.000 0.186 758 K C -1.539 175.115 176.600 0.091 0.000 1.093 758 K CA 0.020 56.325 56.287 0.030 0.000 0.993 758 K CB 1.052 33.588 32.500 0.060 0.000 1.199 758 K HN 0.260 nan 8.250 nan 0.000 0.598 759 I N 2.328 122.929 120.570 0.051 0.000 2.339 759 I HA 0.211 4.380 4.170 -0.001 0.000 0.290 759 I C 0.187 176.346 176.117 0.069 0.000 0.994 759 I CA -0.752 60.605 61.300 0.096 0.000 1.191 759 I CB 0.951 38.981 38.000 0.051 0.000 1.343 759 I HN 0.336 nan 8.210 nan 0.000 0.458 760 H N 6.069 125.139 119.070 0.001 0.000 2.723 760 H HA 0.378 4.934 4.556 -0.001 0.000 0.294 760 H C -0.324 175.001 175.328 -0.005 0.000 1.079 760 H CA -0.469 55.583 56.048 0.007 0.000 1.411 760 H CB 1.546 31.312 29.762 0.007 0.000 1.439 760 H HN 0.426 nan 8.280 nan 0.000 0.474 761 V N 1.762 121.707 119.914 0.051 0.000 2.919 761 V HA 0.563 4.683 4.120 -0.001 0.000 0.316 761 V C -0.884 175.219 176.094 0.015 0.000 1.077 761 V CA -1.087 61.199 62.300 -0.024 0.000 0.977 761 V CB 2.357 34.076 31.823 -0.174 0.000 1.039 761 V HN 0.495 nan 8.190 nan 0.000 0.441 762 F N 2.856 122.702 119.950 -0.174 0.000 2.507 762 F HA 0.682 5.208 4.527 -0.001 0.000 0.328 762 F C -1.121 174.589 175.800 -0.150 0.000 1.136 762 F CA -1.182 56.748 58.000 -0.115 0.000 0.930 762 F CB 1.534 40.490 39.000 -0.072 0.000 1.166 762 F HN 0.584 nan 8.300 nan 0.000 0.436 763 Y N 7.790 127.696 120.300 -0.657 0.000 2.585 763 Y HA 0.177 4.727 4.550 -0.001 0.000 0.354 763 Y C 1.677 177.154 175.900 -0.706 0.000 1.024 763 Y CA -0.147 57.658 58.100 -0.491 0.000 1.321 763 Y CB 0.509 38.698 38.460 -0.452 0.000 1.151 763 Y HN 0.679 nan 8.280 nan 0.000 0.525 764 I N -1.621 118.818 120.570 -0.218 0.000 2.614 764 I HA -0.162 4.008 4.170 -0.001 0.000 0.258 764 I C 0.716 176.807 176.117 -0.043 0.000 1.189 764 I CA 1.411 62.663 61.300 -0.079 0.000 1.462 764 I CB 0.097 38.258 38.000 0.268 0.000 1.092 764 I HN 0.392 nan 8.210 nan 0.000 0.442 765 D N -0.356 120.046 120.400 0.003 0.000 2.349 765 D HA 0.048 4.687 4.640 -0.001 0.000 0.214 765 D C 1.146 177.175 176.300 -0.452 0.000 1.063 765 D CA 0.810 54.740 54.000 -0.115 0.000 0.847 765 D CB 0.382 41.164 40.800 -0.031 0.000 0.933 765 D HN 0.531 nan 8.370 nan 0.000 0.513 766 Y N -0.621 119.548 120.300 -0.219 0.000 2.652 766 Y HA 0.276 4.825 4.550 -0.001 0.000 0.275 766 Y C 1.994 177.629 175.900 -0.440 0.000 1.133 766 Y CA 0.358 58.291 58.100 -0.278 0.000 1.246 766 Y CB 0.945 39.150 38.460 -0.425 0.000 1.334 766 Y HN 0.023 nan 8.280 nan 0.000 0.493 767 G N 0.740 109.131 108.800 -0.681 0.000 2.195 767 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.224 767 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.224 767 G C -0.024 174.467 174.900 -0.681 0.000 0.990 767 G CA 0.079 44.403 45.100 -1.294 0.000 0.639 767 G HN 0.400 nan 8.290 nan 0.000 0.514 768 N N 0.280 118.753 118.700 -0.379 0.000 2.445 768 N HA 0.585 5.325 4.740 -0.001 0.000 0.264 768 N C -0.086 175.454 175.510 0.050 0.000 1.227 768 N CA -0.145 52.837 53.050 -0.113 0.000 0.963 768 N CB 0.938 39.332 38.487 -0.154 0.000 1.188 768 N HN 0.485 nan 8.380 nan 0.000 0.491 769 R N -0.515 120.080 120.500 0.159 0.000 2.740 769 R HA 0.445 4.785 4.340 -0.001 0.000 0.282 769 R C -0.805 175.611 176.300 0.193 0.000 0.969 769 R CA -0.705 55.517 56.100 0.205 0.000 0.918 769 R CB 1.951 32.379 30.300 0.213 0.000 1.175 769 R HN 0.710 nan 8.270 nan 0.000 0.464 770 E N 1.102 121.397 120.200 0.158 0.000 2.366 770 E HA 0.303 4.653 4.350 -0.001 0.000 0.278 770 E C -1.543 175.045 176.600 -0.020 0.000 0.923 770 E CA -0.727 55.746 56.400 0.122 0.000 0.761 770 E CB 2.594 32.466 29.700 0.286 0.000 1.231 770 E HN 0.199 nan 8.360 nan 0.000 0.443 771 V N 4.539 124.385 119.914 -0.113 0.000 2.350 771 V HA 0.450 4.569 4.120 -0.001 0.000 0.276 771 V C -0.218 175.812 176.094 -0.107 0.000 1.028 771 V CA -0.402 61.746 62.300 -0.254 0.000 0.860 771 V CB 0.658 32.212 31.823 -0.448 0.000 0.990 771 V HN 0.499 nan 8.190 nan 0.000 0.453 772 L N 7.058 128.244 121.223 -0.063 0.000 2.354 772 L HA 0.645 4.984 4.340 -0.001 0.000 0.264 772 L C -2.478 174.396 176.870 0.006 0.000 1.008 772 L CA -1.971 52.865 54.840 -0.007 0.000 0.819 772 L CB 3.238 45.317 42.059 0.034 0.000 1.339 772 L HN 0.388 nan 8.230 nan 0.000 0.420 773 P HA 0.108 nan 4.420 nan 0.000 0.276 773 P C 0.352 177.686 177.300 0.057 0.000 1.252 773 P CA -0.500 62.618 63.100 0.029 0.000 0.802 773 P CB 1.133 32.848 31.700 0.024 0.000 1.035 774 S N -0.274 115.458 115.700 0.055 0.000 2.440 774 S HA -0.161 4.309 4.470 -0.001 0.000 0.238 774 S C 1.486 176.162 174.600 0.127 0.000 1.010 774 S CA 1.865 60.112 58.200 0.078 0.000 0.972 774 S CB -1.970 61.250 63.200 0.033 0.000 0.774 774 S HN 0.663 nan 8.310 nan 0.000 0.501 775 T N -0.625 113.990 114.554 0.103 0.000 3.118 775 T HA 0.162 4.512 4.350 -0.001 0.000 0.260 775 T C 1.286 176.076 174.700 0.150 0.000 1.139 775 T CA 0.161 62.334 62.100 0.121 0.000 1.085 775 T CB -0.303 68.611 68.868 0.076 0.000 0.934 775 T HN 0.466 nan 8.240 nan 0.000 0.518 776 R N 0.396 120.979 120.500 0.139 0.000 2.586 776 R HA 0.497 4.837 4.340 -0.001 0.000 0.336 776 R C -0.487 175.976 176.300 0.271 0.000 1.060 776 R CA -0.165 56.000 56.100 0.108 0.000 1.079 776 R CB 0.311 30.614 30.300 0.005 0.000 1.317 776 R HN 0.361 nan 8.270 nan 0.000 0.568 777 L N -1.132 120.337 121.223 0.410 0.000 2.333 777 L HA 0.769 5.109 4.340 -0.001 0.000 0.263 777 L C 0.225 177.372 176.870 0.461 0.000 1.014 777 L CA -1.173 53.962 54.840 0.491 0.000 0.820 777 L CB 2.205 44.455 42.059 0.317 0.000 1.352 777 L HN 0.028 nan 8.230 nan 0.000 0.421 778 G N -0.580 108.376 108.800 0.261 0.000 2.694 778 G HA2 0.550 4.509 3.960 -0.001 0.000 0.290 778 G HA3 0.550 4.509 3.960 -0.001 0.000 0.290 778 G C -1.229 173.526 174.900 -0.241 0.000 1.386 778 G CA -0.428 44.618 45.100 -0.090 0.000 0.872 778 G HN 0.358 nan 8.290 nan 0.000 0.475 779 T N 0.498 114.670 114.554 -0.637 0.000 2.919 779 T HA 0.288 4.638 4.350 -0.001 0.000 0.302 779 T C -0.033 174.513 174.700 -0.257 0.000 1.031 779 T CA 0.093 61.784 62.100 -0.682 0.000 1.127 779 T CB 1.222 69.658 68.868 -0.721 0.000 0.952 779 T HN 0.398 nan 8.240 nan 0.000 0.540 780 L N 3.794 124.958 121.223 -0.097 0.000 2.261 780 L HA 0.393 4.732 4.340 -0.001 0.000 0.289 780 L C 0.575 177.450 176.870 0.008 0.000 1.059 780 L CA -0.003 54.852 54.840 0.024 0.000 0.816 780 L CB 0.575 42.706 42.059 0.120 0.000 1.191 780 L HN 0.671 nan 8.230 nan 0.000 0.431 781 S N 5.967 121.693 115.700 0.043 0.000 2.568 781 S HA 0.227 4.696 4.470 -0.001 0.000 0.282 781 S C -1.457 173.058 174.600 -0.142 0.000 1.338 781 S CA -0.644 57.518 58.200 -0.064 0.000 1.045 781 S CB 0.722 63.877 63.200 -0.076 0.000 0.873 781 S HN 0.654 nan 8.310 nan 0.000 0.516 782 P HA -0.009 nan 4.420 nan 0.000 0.221 782 P C 1.137 178.261 177.300 -0.294 0.000 1.145 782 P CA 1.327 64.315 63.100 -0.186 0.000 0.795 782 P CB -0.153 31.455 31.700 -0.152 0.000 0.775 783 A N -1.473 121.029 122.820 -0.530 0.000 2.070 783 A HA -0.110 4.210 4.320 -0.001 0.000 0.220 783 A C 1.035 178.115 177.584 -0.840 0.000 1.159 783 A CA 1.238 52.793 52.037 -0.802 0.000 0.656 783 A CB -1.250 17.031 19.000 -1.199 0.000 0.800 783 A HN 0.174 nan 8.150 nan 0.000 0.453 784 F N -0.095 119.813 119.950 -0.070 0.000 2.764 784 F HA 0.223 4.749 4.527 -0.001 0.000 0.310 784 F C 1.224 176.978 175.800 -0.077 0.000 1.124 784 F CA -0.542 57.422 58.000 -0.060 0.000 1.252 784 F CB -0.573 38.398 39.000 -0.049 0.000 1.010 784 F HN 0.131 nan 8.300 nan 0.000 0.518 785 S N -0.522 115.156 115.700 -0.037 0.000 2.617 785 S HA 0.095 4.564 4.470 -0.001 0.000 0.259 785 S C 1.594 176.102 174.600 -0.154 0.000 1.301 785 S CA 0.221 58.346 58.200 -0.125 0.000 0.984 785 S CB 0.795 63.899 63.200 -0.161 0.000 0.954 785 S HN 0.339 nan 8.310 nan 0.000 0.572 786 T N -1.334 113.036 114.554 -0.306 0.000 3.072 786 T HA 0.023 4.373 4.350 -0.001 0.000 0.266 786 T C 1.528 176.141 174.700 -0.144 0.000 1.127 786 T CA 0.472 62.428 62.100 -0.239 0.000 1.107 786 T CB -0.397 68.249 68.868 -0.370 0.000 0.910 786 T HN 0.644 nan 8.240 nan 0.000 0.513 787 R N 0.398 120.813 120.500 -0.140 0.000 2.153 787 R HA 0.132 4.471 4.340 -0.001 0.000 0.218 787 R C 2.268 178.529 176.300 -0.065 0.000 1.072 787 R CA 0.693 56.740 56.100 -0.087 0.000 0.990 787 R CB -0.395 29.856 30.300 -0.082 0.000 0.889 787 R HN 0.329 nan 8.270 nan 0.000 0.452 788 V N 0.836 120.708 119.914 -0.069 0.000 2.346 788 V HA -0.039 4.080 4.120 -0.001 0.000 0.244 788 V C 0.554 176.637 176.094 -0.018 0.000 1.037 788 V CA 1.003 63.276 62.300 -0.045 0.000 1.029 788 V CB -0.033 31.759 31.823 -0.051 0.000 0.663 788 V HN 0.116 nan 8.190 nan 0.000 0.454 789 L N 0.764 121.980 121.223 -0.013 0.000 2.482 789 L HA 0.584 4.924 4.340 -0.001 0.000 0.269 789 L C -2.875 173.991 176.870 -0.007 0.000 0.967 789 L CA -1.873 52.969 54.840 0.003 0.000 0.851 789 L CB 1.888 43.964 42.059 0.029 0.000 1.242 789 L HN -0.066 nan 8.230 nan 0.000 0.404 790 P HA 0.151 nan 4.420 nan 0.000 0.267 790 P C -0.758 176.559 177.300 0.028 0.000 1.201 790 P CA -0.105 62.997 63.100 0.003 0.000 0.775 790 P CB 0.447 32.157 31.700 0.017 0.000 0.854 791 A N 2.727 125.580 122.820 0.056 0.000 2.584 791 A HA -0.086 4.233 4.320 -0.001 0.000 0.239 791 A C 1.161 178.789 177.584 0.074 0.000 1.043 791 A CA 0.457 52.553 52.037 0.099 0.000 0.756 791 A CB -0.264 18.848 19.000 0.186 0.000 0.963 791 A HN 0.508 nan 8.150 nan 0.000 0.511 792 Q N 0.650 120.476 119.800 0.043 0.000 2.408 792 Q HA 0.158 4.498 4.340 -0.001 0.000 0.205 792 Q C 0.653 176.669 176.000 0.027 0.000 0.919 792 Q CA 0.926 56.738 55.803 0.016 0.000 0.932 792 Q CB 0.163 28.881 28.738 -0.033 0.000 1.058 792 Q HN 0.838 nan 8.270 nan 0.000 0.517 793 A N 1.118 123.967 122.820 0.049 0.000 2.274 793 A HA 0.541 4.861 4.320 -0.001 0.000 0.309 793 A C -0.327 177.400 177.584 0.238 0.000 1.226 793 A CA -0.133 51.981 52.037 0.128 0.000 0.853 793 A CB 0.708 19.734 19.000 0.043 0.000 1.146 793 A HN -0.027 nan 8.150 nan 0.000 0.518 794 T N 2.117 116.787 114.554 0.194 0.000 2.824 794 T HA 0.364 4.713 4.350 -0.001 0.000 0.282 794 T C -0.359 174.148 174.700 -0.322 0.000 0.993 794 T CA -0.413 61.659 62.100 -0.046 0.000 0.967 794 T CB 1.362 70.134 68.868 -0.159 0.000 0.960 794 T HN 0.744 nan 8.240 nan 0.000 0.441 795 E N 2.079 121.919 120.200 -0.600 0.000 2.259 795 E HA 0.398 4.747 4.350 -0.001 0.000 0.281 795 E C -1.325 174.651 176.600 -1.041 0.000 1.027 795 E CA -0.378 55.451 56.400 -0.952 0.000 0.838 795 E CB 0.595 29.765 29.700 -0.882 0.000 1.066 795 E HN 0.537 nan 8.360 nan 0.000 0.401 796 Y N 0.685 120.471 120.300 -0.857 0.000 2.581 796 Y HA 0.604 5.154 4.550 -0.001 0.000 0.345 796 Y C -0.064 175.041 175.900 -1.325 0.000 1.036 796 Y CA -0.771 56.734 58.100 -0.992 0.000 1.042 796 Y CB 2.108 39.913 38.460 -1.092 0.000 1.289 796 Y HN 0.581 nan 8.280 nan 0.000 0.471 797 A N 0.973 123.214 122.820 -0.966 0.000 2.354 797 A HA 0.779 5.099 4.320 -0.001 0.000 0.321 797 A C -1.635 175.484 177.584 -0.776 0.000 1.125 797 A CA -0.667 50.694 52.037 -1.126 0.000 0.799 797 A CB 0.513 18.666 19.000 -1.411 0.000 1.293 797 A HN 0.526 nan 8.150 nan 0.000 0.452 798 F N 1.279 121.022 119.950 -0.345 0.000 2.495 798 F HA 0.432 4.959 4.527 0.000 0.000 0.365 798 F C 1.249 176.836 175.800 -0.355 0.000 1.090 798 F CA 0.607 58.498 58.000 -0.181 0.000 1.235 798 F CB 0.803 39.790 39.000 -0.022 0.000 1.119 798 F HN 0.668 nan 8.300 nan 0.000 0.562 799 A N 3.527 126.195 122.820 -0.254 0.000 2.445 799 A HA 0.448 4.767 4.320 -0.001 0.000 0.242 799 A C -0.028 177.253 177.584 -0.506 0.000 1.075 799 A CA -0.321 51.320 52.037 -0.661 0.000 0.777 799 A CB -0.439 17.649 19.000 -1.519 0.000 1.013 799 A HN 0.860 nan 8.150 nan 0.000 0.493 800 F N -2.085 117.871 119.950 0.010 0.000 2.840 800 F HA -0.214 4.312 4.527 -0.001 0.000 0.310 800 F C 0.249 176.095 175.800 0.075 0.000 0.688 800 F CA 0.774 58.703 58.000 -0.118 0.000 1.286 800 F CB -2.742 35.903 39.000 -0.592 0.000 1.612 800 F HN 0.760 nan 8.300 nan 0.000 0.335 801 I N -1.970 118.745 120.570 0.243 0.000 2.785 801 I HA 0.686 4.855 4.170 -0.001 0.000 0.302 801 I C -0.224 175.994 176.117 0.168 0.000 1.069 801 I CA -1.024 60.410 61.300 0.224 0.000 1.045 801 I CB 2.059 40.170 38.000 0.185 0.000 1.236 801 I HN -0.008 nan 8.210 nan 0.000 0.429 802 Q N 3.386 123.273 119.800 0.145 0.000 2.241 802 Q HA 0.508 4.847 4.340 -0.001 0.000 0.254 802 Q C -0.940 175.116 176.000 0.093 0.000 0.917 802 Q CA -1.043 54.832 55.803 0.119 0.000 0.919 802 Q CB 2.759 31.562 28.738 0.109 0.000 1.237 802 Q HN 0.589 nan 8.270 nan 0.000 0.434 803 V N 4.437 124.408 119.914 0.096 0.000 2.508 803 V HA 0.117 4.236 4.120 -0.001 0.000 0.281 803 V C -2.016 174.110 176.094 0.054 0.000 1.041 803 V CA -1.425 60.927 62.300 0.086 0.000 1.016 803 V CB 0.231 32.123 31.823 0.115 0.000 0.984 803 V HN 0.660 nan 8.190 nan 0.000 0.478 804 P HA 0.024 nan 4.420 nan 0.000 0.264 804 P C 0.705 178.011 177.300 0.011 0.000 1.193 804 P CA -0.010 63.088 63.100 -0.004 0.000 0.763 804 P CB 0.469 32.150 31.700 -0.030 0.000 0.810 805 Q N 1.927 121.732 119.800 0.007 0.000 2.212 805 Q HA -0.080 4.260 4.340 -0.001 0.000 0.199 805 Q C 0.139 176.144 176.000 0.009 0.000 0.950 805 Q CA 0.921 56.733 55.803 0.015 0.000 0.863 805 Q CB -0.575 28.174 28.738 0.018 0.000 0.944 805 Q HN 0.458 nan 8.270 nan 0.000 0.465 806 D N 1.474 121.873 120.400 -0.003 0.000 2.425 806 D HA -0.029 4.610 4.640 -0.001 0.000 0.247 806 D C 0.206 176.506 176.300 0.001 0.000 1.147 806 D CA -0.033 53.966 54.000 -0.002 0.000 0.879 806 D CB 0.834 41.628 40.800 -0.011 0.000 1.179 806 D HN -0.079 nan 8.370 nan 0.000 0.456 807 D N 2.660 123.064 120.400 0.007 0.000 2.117 807 D HA -0.139 4.501 4.640 -0.001 0.000 0.198 807 D C 1.080 177.386 176.300 0.009 0.000 0.982 807 D CA 0.936 54.942 54.000 0.011 0.000 0.828 807 D CB 0.026 40.834 40.800 0.013 0.000 0.967 807 D HN 0.524 nan 8.370 nan 0.000 0.464 808 D N 0.474 120.878 120.400 0.006 0.000 2.144 808 D HA -0.064 4.576 4.640 -0.001 0.000 0.200 808 D C 2.015 178.311 176.300 -0.005 0.000 0.978 808 D CA 1.020 55.023 54.000 0.005 0.000 0.833 808 D CB -0.131 40.675 40.800 0.009 0.000 0.961 808 D HN 0.109 nan 8.370 nan 0.000 0.470 809 A N 1.069 123.879 122.820 -0.016 0.000 1.877 809 A HA -0.197 4.123 4.320 -0.001 0.000 0.216 809 A C 2.213 179.781 177.584 -0.027 0.000 1.186 809 A CA 1.549 53.562 52.037 -0.039 0.000 0.620 809 A CB -0.522 18.439 19.000 -0.065 0.000 0.822 809 A HN 0.102 nan 8.150 nan 0.000 0.443 810 R N -0.891 119.605 120.500 -0.008 0.000 2.091 810 R HA -0.124 4.216 4.340 -0.001 0.000 0.238 810 R C 2.201 178.514 176.300 0.022 0.000 1.136 810 R CA 2.034 58.141 56.100 0.013 0.000 0.959 810 R CB -0.568 29.748 30.300 0.027 0.000 0.856 810 R HN 0.526 nan 8.270 nan 0.000 0.437 811 T N 1.020 115.585 114.554 0.018 0.000 2.720 811 T HA -0.134 4.216 4.350 -0.001 0.000 0.268 811 T C 1.074 175.783 174.700 0.015 0.000 1.037 811 T CA 1.582 63.696 62.100 0.022 0.000 1.144 811 T CB -0.352 68.528 68.868 0.019 0.000 0.864 811 T HN 0.328 nan 8.240 nan 0.000 0.444 812 D N 1.352 121.753 120.400 0.000 0.000 2.123 812 D HA -0.056 4.583 4.640 -0.001 0.000 0.196 812 D C 2.334 178.629 176.300 -0.009 0.000 0.992 812 D CA 1.370 55.364 54.000 -0.010 0.000 0.833 812 D CB -0.457 40.327 40.800 -0.028 0.000 0.954 812 D HN 0.442 nan 8.370 nan 0.000 0.455 813 A N 0.514 123.329 122.820 -0.009 0.000 1.872 813 A HA -0.085 4.235 4.320 -0.001 0.000 0.214 813 A C 2.557 180.155 177.584 0.023 0.000 1.187 813 A CA 0.990 53.022 52.037 -0.009 0.000 0.614 813 A CB -0.736 18.256 19.000 -0.014 0.000 0.826 813 A HN 0.123 nan 8.150 nan 0.000 0.442 814 V N 0.978 120.921 119.914 0.049 0.000 2.282 814 V HA -0.304 3.816 4.120 -0.001 0.000 0.249 814 V C 2.210 178.340 176.094 0.059 0.000 1.057 814 V CA 2.490 64.836 62.300 0.077 0.000 1.032 814 V CB -0.913 30.959 31.823 0.083 0.000 0.645 814 V HN 0.509 nan 8.190 nan 0.000 0.447 815 D N -0.410 120.013 120.400 0.038 0.000 2.123 815 D HA -0.159 4.480 4.640 -0.001 0.000 0.196 815 D C 2.404 178.719 176.300 0.025 0.000 0.992 815 D CA 1.747 55.764 54.000 0.029 0.000 0.833 815 D CB -0.403 40.407 40.800 0.018 0.000 0.954 815 D HN 0.427 nan 8.370 nan 0.000 0.455 816 S N -0.292 115.417 115.700 0.016 0.000 2.356 816 S HA -0.133 4.337 4.470 -0.001 0.000 0.223 816 S C 2.116 176.732 174.600 0.027 0.000 1.032 816 S CA 1.166 59.373 58.200 0.012 0.000 1.005 816 S CB -0.283 62.912 63.200 -0.008 0.000 0.867 816 S HN 0.065 nan 8.310 nan 0.000 0.449 817 V N 1.527 121.460 119.914 0.032 0.000 2.343 817 V HA -0.109 4.010 4.120 -0.001 0.000 0.247 817 V C 2.508 178.632 176.094 0.049 0.000 1.051 817 V CA 1.696 64.026 62.300 0.049 0.000 1.036 817 V CB -0.793 31.092 31.823 0.103 0.000 0.654 817 V HN 0.417 nan 8.190 nan 0.000 0.451 818 V N 0.376 120.321 119.914 0.051 0.000 2.255 818 V HA -0.325 3.795 4.120 -0.001 0.000 0.247 818 V C 3.124 179.238 176.094 0.033 0.000 1.051 818 V CA 2.934 65.260 62.300 0.042 0.000 1.018 818 V CB -1.242 30.608 31.823 0.046 0.000 0.641 818 V HN 0.627 nan 8.190 nan 0.000 0.445 819 R N -0.056 120.463 120.500 0.033 0.000 2.103 819 R HA -0.258 4.081 4.340 -0.001 0.000 0.242 819 R C 1.974 178.298 176.300 0.041 0.000 1.142 819 R CA 2.303 58.419 56.100 0.028 0.000 0.960 819 R CB -1.327 28.985 30.300 0.020 0.000 0.858 819 R HN 0.658 nan 8.270 nan 0.000 0.439 820 D N -0.366 120.075 120.400 0.068 0.000 2.183 820 D HA 0.029 4.669 4.640 -0.001 0.000 0.205 820 D C 1.839 178.240 176.300 0.168 0.000 0.962 820 D CA 1.764 55.849 54.000 0.140 0.000 0.849 820 D CB 0.242 41.186 40.800 0.240 0.000 0.978 820 D HN 0.701 nan 8.370 nan 0.000 0.488 821 I N -2.533 118.080 120.570 0.072 0.000 4.526 821 I HA 0.218 4.387 4.170 -0.001 0.000 0.330 821 I C 0.520 176.587 176.117 -0.083 0.000 1.323 821 I CA -0.379 60.921 61.300 -0.001 0.000 1.218 821 I CB 0.303 38.242 38.000 -0.102 0.000 1.233 821 I HN -0.304 nan 8.210 nan 0.000 0.430 822 Q N 3.005 122.773 119.800 -0.053 0.000 2.300 822 Q HA 0.047 4.386 4.340 -0.001 0.000 0.280 822 Q C -0.204 175.720 176.000 -0.128 0.000 1.033 822 Q CA 0.881 56.634 55.803 -0.083 0.000 0.903 822 Q CB 0.125 28.854 28.738 -0.015 0.000 1.195 822 Q HN 0.561 nan 8.270 nan 0.000 0.386 823 N N 1.317 119.843 118.700 -0.290 0.000 2.758 823 N HA -0.213 4.526 4.740 -0.001 0.000 0.248 823 N C -1.336 173.996 175.510 -0.296 0.000 1.076 823 N CA 0.837 53.676 53.050 -0.352 0.000 0.696 823 N CB -1.025 37.502 38.487 0.068 0.000 0.979 823 N HN 0.734 nan 8.380 nan 0.000 0.550 824 T N -3.636 110.616 114.554 -0.503 0.000 2.903 824 T HA 0.368 4.717 4.350 -0.001 0.000 0.299 824 T C -0.678 173.963 174.700 -0.099 0.000 1.093 824 T CA -0.890 61.144 62.100 -0.109 0.000 1.002 824 T CB 2.358 71.228 68.868 0.004 0.000 1.127 824 T HN 0.128 nan 8.240 nan 0.000 0.488 825 Q N 0.691 120.603 119.800 0.187 0.000 2.288 825 Q HA 0.532 4.871 4.340 -0.001 0.000 0.258 825 Q C -0.992 175.066 176.000 0.097 0.000 0.957 825 Q CA -0.573 55.353 55.803 0.204 0.000 0.919 825 Q CB 0.505 29.386 28.738 0.238 0.000 1.185 825 Q HN 0.833 nan 8.270 nan 0.000 0.408 826 C N 2.867 122.200 119.300 0.055 0.000 2.913 826 C HA 0.609 5.069 4.460 -0.001 0.000 0.322 826 C C -0.654 174.364 174.990 0.046 0.000 1.292 826 C CA -0.838 58.189 59.018 0.016 0.000 1.649 826 C CB 1.279 28.969 27.740 -0.083 0.000 2.139 826 C HN 0.770 nan 8.230 nan 0.000 0.475 827 L N 1.873 123.129 121.223 0.055 0.000 2.295 827 L HA 0.668 5.008 4.340 -0.001 0.000 0.285 827 L C -0.508 176.488 176.870 0.209 0.000 1.035 827 L CA -0.218 54.706 54.840 0.141 0.000 0.806 827 L CB 1.085 43.225 42.059 0.136 0.000 1.214 827 L HN 0.485 nan 8.230 nan 0.000 0.426 828 L N 3.555 124.862 121.223 0.141 0.000 2.362 828 L HA 0.556 4.896 4.340 -0.001 0.000 0.275 828 L C -0.998 175.723 176.870 -0.247 0.000 0.998 828 L CA -0.362 54.451 54.840 -0.045 0.000 0.820 828 L CB 1.834 43.785 42.059 -0.180 0.000 1.270 828 L HN 0.585 nan 8.230 nan 0.000 0.415 829 N N 3.219 121.616 118.700 -0.505 0.000 2.346 829 N HA 0.395 5.135 4.740 -0.001 0.000 0.289 829 N C -1.403 173.870 175.510 -0.396 0.000 1.027 829 N CA -0.471 52.165 53.050 -0.691 0.000 0.864 829 N CB 2.108 39.735 38.487 -1.434 0.000 1.370 829 N HN 0.308 nan 8.380 nan 0.000 0.481 830 V N 3.960 123.707 119.914 -0.278 0.000 2.439 830 V HA 0.112 4.232 4.120 -0.001 0.000 0.271 830 V C 1.168 177.203 176.094 -0.098 0.000 1.040 830 V CA -0.052 62.136 62.300 -0.187 0.000 1.002 830 V CB 0.885 32.647 31.823 -0.101 0.000 1.000 830 V HN 0.733 nan 8.190 nan 0.000 0.477 831 E N 3.553 123.689 120.200 -0.107 0.000 2.042 831 E HA 0.043 4.393 4.350 -0.001 0.000 0.189 831 E C 0.386 177.169 176.600 0.305 0.000 0.974 831 E CA 1.065 57.513 56.400 0.080 0.000 0.806 831 E CB 0.178 29.778 29.700 -0.166 0.000 0.769 831 E HN 1.040 nan 8.360 nan 0.000 0.451 832 H N -2.409 116.708 119.070 0.078 0.000 3.046 832 H HA 0.515 5.071 4.556 -0.001 0.000 0.361 832 H C -0.601 174.747 175.328 0.034 0.000 1.235 832 H CA -0.824 55.297 56.048 0.120 0.000 1.146 832 H CB 0.457 30.348 29.762 0.216 0.000 1.859 832 H HN -0.190 nan 8.280 nan 0.000 0.548 833 L N 1.834 123.127 121.223 0.117 0.000 2.466 833 L HA 0.472 4.812 4.340 -0.001 0.000 0.257 833 L C 0.573 177.510 176.870 0.112 0.000 1.189 833 L CA -0.177 54.693 54.840 0.050 0.000 0.813 833 L CB 1.134 43.224 42.059 0.052 0.000 1.118 833 L HN 0.974 nan 8.230 nan 0.000 0.471 834 S N -0.026 115.690 115.700 0.027 0.000 2.971 834 S HA 0.596 5.066 4.470 -0.001 0.000 0.320 834 S C 0.500 175.107 174.600 0.012 0.000 1.111 834 S CA -0.093 58.114 58.200 0.011 0.000 0.870 834 S CB 1.227 64.346 63.200 -0.134 0.000 1.331 834 S HN 0.575 nan 8.310 nan 0.000 0.635 835 A N -0.149 122.675 122.820 0.006 0.000 2.119 835 A HA 0.483 4.802 4.320 -0.001 0.000 0.217 835 A C 1.313 178.904 177.584 0.011 0.000 1.153 835 A CA 1.279 53.321 52.037 0.009 0.000 0.692 835 A CB -1.321 17.684 19.000 0.009 0.000 0.799 835 A HN 1.082 nan 8.150 nan 0.000 0.458 836 G N -1.516 107.300 108.800 0.027 0.000 3.414 836 G HA2 0.358 4.318 3.960 -0.001 0.000 0.196 836 G HA3 0.358 4.318 3.960 -0.001 0.000 0.196 836 G C -0.068 174.837 174.900 0.008 0.000 1.486 836 G CA 0.261 45.377 45.100 0.026 0.000 0.811 836 G HN 0.282 nan 8.290 nan 0.000 0.704 837 C N 2.184 121.496 119.300 0.020 0.000 2.652 837 C HA 0.428 4.888 4.460 -0.001 0.000 0.412 837 C C -1.920 173.062 174.990 -0.012 0.000 1.294 837 C CA -0.685 58.288 59.018 -0.076 0.000 2.127 837 C CB 0.689 28.335 27.740 -0.156 0.000 2.691 837 C HN 0.333 nan 8.230 nan 0.000 0.615 838 P HA 0.070 nan 4.420 nan 0.000 0.268 838 P C -0.505 176.782 177.300 -0.022 0.000 1.205 838 P CA 0.513 63.622 63.100 0.015 0.000 0.771 838 P CB 0.196 31.974 31.700 0.130 0.000 0.858 839 H N 0.492 119.303 119.070 -0.431 0.000 2.517 839 H HA 0.402 4.957 4.556 -0.001 0.000 0.317 839 H C 0.123 175.139 175.328 -0.521 0.000 1.080 839 H CA -0.888 54.818 56.048 -0.570 0.000 1.301 839 H CB 1.263 30.483 29.762 -0.903 0.000 1.425 839 H HN 0.228 nan 8.280 nan 0.000 0.471 840 V N 0.849 120.547 119.914 -0.358 0.000 3.040 840 V HA 0.562 4.682 4.120 -0.001 0.000 0.312 840 V C 0.147 176.126 176.094 -0.191 0.000 1.115 840 V CA -0.952 61.164 62.300 -0.307 0.000 0.998 840 V CB 1.920 33.519 31.823 -0.372 0.000 1.042 840 V HN 0.812 nan 8.190 nan 0.000 0.433 841 T N 1.397 115.883 114.554 -0.113 0.000 2.867 841 T HA 0.777 5.127 4.350 -0.001 0.000 0.282 841 T C -0.482 174.284 174.700 0.110 0.000 1.000 841 T CA -0.629 61.528 62.100 0.095 0.000 1.042 841 T CB 1.327 70.335 68.868 0.233 0.000 0.973 841 T HN 0.760 nan 8.240 nan 0.000 0.465 842 L N 1.884 123.196 121.223 0.150 0.000 2.334 842 L HA 0.506 4.846 4.340 -0.001 0.000 0.276 842 L C 0.077 176.945 176.870 -0.004 0.000 1.014 842 L CA -0.921 53.942 54.840 0.039 0.000 0.815 842 L CB 2.022 44.005 42.059 -0.128 0.000 1.268 842 L HN 0.672 nan 8.230 nan 0.000 0.428 843 Q N 1.920 121.708 119.800 -0.021 0.000 2.337 843 Q HA 0.470 4.810 4.340 -0.001 0.000 0.266 843 Q C -1.187 174.720 176.000 -0.154 0.000 1.023 843 Q CA -0.869 54.863 55.803 -0.118 0.000 0.829 843 Q CB 2.614 31.282 28.738 -0.117 0.000 1.306 843 Q HN 0.293 nan 8.270 nan 0.000 0.449 844 F N 0.689 120.634 119.950 -0.008 0.000 2.595 844 F HA -0.034 4.493 4.527 -0.001 0.000 0.359 844 F C 1.414 177.206 175.800 -0.014 0.000 1.147 844 F CA 0.505 58.496 58.000 -0.014 0.000 1.341 844 F CB 0.373 39.361 39.000 -0.019 0.000 1.104 844 F HN 0.776 nan 8.300 nan 0.000 0.603 845 A N 1.993 124.928 122.820 0.192 0.000 1.877 845 A HA -0.103 4.217 4.320 -0.001 0.000 0.216 845 A C 1.947 179.585 177.584 0.090 0.000 1.186 845 A CA 2.018 54.121 52.037 0.110 0.000 0.620 845 A CB -1.656 17.405 19.000 0.101 0.000 0.822 845 A HN 0.870 nan 8.150 nan 0.000 0.443 846 D N -0.266 120.190 120.400 0.094 0.000 2.087 846 D HA -0.080 4.560 4.640 -0.001 0.000 0.210 846 D C 2.304 178.628 176.300 0.040 0.000 0.973 846 D CA 2.480 56.505 54.000 0.043 0.000 0.882 846 D CB -1.126 39.676 40.800 0.004 0.000 1.019 846 D HN 0.752 nan 8.370 nan 0.000 0.450 847 S N -0.678 115.042 115.700 0.034 0.000 2.469 847 S HA -0.116 4.353 4.470 -0.001 0.000 0.238 847 S C 1.295 175.936 174.600 0.067 0.000 0.998 847 S CA 1.682 59.899 58.200 0.028 0.000 0.957 847 S CB -0.102 63.083 63.200 -0.025 0.000 0.764 847 S HN 0.514 nan 8.310 nan 0.000 0.514 848 K N -0.154 120.309 120.400 0.104 0.000 3.426 848 K HA -0.122 4.197 4.320 -0.001 0.000 0.315 848 K C 0.579 177.224 176.600 0.075 0.000 1.293 848 K CA 0.913 57.228 56.287 0.046 0.000 0.955 848 K CB -2.681 29.803 32.500 -0.026 0.000 1.238 848 K HN 0.662 nan 8.250 nan 0.000 0.441 849 G N 1.833 110.758 108.800 0.208 0.000 2.432 849 G HA2 0.114 4.074 3.960 -0.001 0.000 0.239 849 G HA3 0.114 4.074 3.960 -0.001 0.000 0.239 849 G C -0.275 174.718 174.900 0.155 0.000 1.291 849 G CA -0.114 45.125 45.100 0.231 0.000 0.863 849 G HN 0.171 nan 8.290 nan 0.000 0.560 850 D N 1.750 122.197 120.400 0.079 0.000 2.339 850 D HA 0.067 4.707 4.640 -0.001 0.000 0.256 850 D C 1.506 177.768 176.300 -0.063 0.000 1.214 850 D CA -0.487 53.532 54.000 0.032 0.000 0.877 850 D CB 1.498 42.367 40.800 0.114 0.000 1.111 850 D HN -0.024 nan 8.370 nan 0.000 0.478 851 V N 4.552 124.331 119.914 -0.226 0.000 2.307 851 V HA -0.120 3.999 4.120 -0.001 0.000 0.245 851 V C 2.438 178.344 176.094 -0.312 0.000 1.045 851 V CA 2.140 64.225 62.300 -0.358 0.000 1.024 851 V CB -0.728 30.814 31.823 -0.468 0.000 0.651 851 V HN 0.752 nan 8.190 nan 0.000 0.449 852 G N -0.165 108.451 108.800 -0.307 0.000 2.418 852 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.217 852 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.217 852 G C 1.591 176.320 174.900 -0.284 0.000 1.158 852 G CA 1.075 45.921 45.100 -0.424 0.000 0.771 852 G HN 0.428 nan 8.290 nan 0.000 0.545 853 L N 1.711 122.754 121.223 -0.300 0.000 2.042 853 L HA 0.074 4.414 4.340 -0.001 0.000 0.210 853 L C 2.774 179.463 176.870 -0.302 0.000 1.076 853 L CA 2.369 56.864 54.840 -0.573 0.000 0.749 853 L CB -0.985 40.814 42.059 -0.434 0.000 0.893 853 L HN 0.165 nan 8.230 nan 0.000 0.432 854 G N -0.511 108.189 108.800 -0.166 0.000 2.442 854 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.219 854 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.219 854 G C 1.590 176.429 174.900 -0.102 0.000 1.141 854 G CA 1.147 46.199 45.100 -0.080 0.000 0.763 854 G HN 0.462 nan 8.290 nan 0.000 0.554 855 L N 0.169 121.292 121.223 -0.165 0.000 2.046 855 L HA -0.086 4.254 4.340 -0.001 0.000 0.208 855 L C 2.993 179.805 176.870 -0.096 0.000 1.077 855 L CA 0.495 55.245 54.840 -0.149 0.000 0.747 855 L CB -0.581 41.335 42.059 -0.238 0.000 0.896 855 L HN 0.091 nan 8.230 nan 0.000 0.432 856 V N 0.023 119.865 119.914 -0.120 0.000 2.295 856 V HA -0.282 3.838 4.120 -0.001 0.000 0.246 856 V C 2.561 178.654 176.094 -0.002 0.000 1.049 856 V CA 1.900 64.175 62.300 -0.042 0.000 1.024 856 V CB -0.514 31.241 31.823 -0.113 0.000 0.648 856 V HN 0.358 nan 8.190 nan 0.000 0.447 857 K N 0.796 121.159 120.400 -0.062 0.000 2.103 857 K HA -0.174 4.145 4.320 -0.001 0.000 0.207 857 K C 1.845 178.450 176.600 0.010 0.000 1.048 857 K CA 1.596 57.865 56.287 -0.031 0.000 0.930 857 K CB -0.267 32.200 32.500 -0.056 0.000 0.716 857 K HN 0.587 nan 8.250 nan 0.000 0.444 858 E N -1.146 119.054 120.200 0.000 0.000 2.489 858 E HA 0.093 4.443 4.350 -0.001 0.000 0.193 858 E C 0.486 177.106 176.600 0.034 0.000 1.057 858 E CA 0.380 56.785 56.400 0.009 0.000 0.866 858 E CB 0.160 29.850 29.700 -0.017 0.000 0.916 858 E HN 0.512 nan 8.360 nan 0.000 0.500 859 G N 1.464 110.317 108.800 0.089 0.000 2.179 859 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.257 859 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.257 859 G C 0.721 175.557 174.900 -0.108 0.000 1.010 859 G CA 0.311 45.481 45.100 0.118 0.000 0.736 859 G HN 0.308 nan 8.290 nan 0.000 0.513 860 L N -0.870 120.308 121.223 -0.074 0.000 2.341 860 L HA 0.327 4.666 4.340 -0.001 0.000 0.214 860 L C 1.428 178.228 176.870 -0.116 0.000 1.115 860 L CA 1.185 55.961 54.840 -0.107 0.000 0.820 860 L CB 0.128 42.141 42.059 -0.077 0.000 0.944 860 L HN 0.525 nan 8.230 nan 0.000 0.452 861 V N -4.435 115.432 119.914 -0.078 0.000 3.114 861 V HA 0.485 4.604 4.120 -0.001 0.000 0.308 861 V C -0.497 175.622 176.094 0.042 0.000 1.168 861 V CA -1.065 61.211 62.300 -0.040 0.000 1.015 861 V CB 2.190 34.005 31.823 -0.013 0.000 1.050 861 V HN -0.051 nan 8.190 nan 0.000 0.433 862 M N 1.711 121.359 119.600 0.079 0.000 2.359 862 M HA 0.594 5.074 4.480 -0.001 0.000 0.322 862 M C -0.466 175.964 176.300 0.217 0.000 1.166 862 M CA -0.885 54.547 55.300 0.219 0.000 1.067 862 M CB 1.904 34.628 32.600 0.206 0.000 1.523 862 M HN 0.599 nan 8.290 nan 0.000 0.467 863 V N 1.212 121.276 119.914 0.251 0.000 2.583 863 V HA 0.066 4.185 4.120 -0.001 0.000 0.287 863 V C 0.268 176.480 176.094 0.196 0.000 1.051 863 V CA -0.334 62.116 62.300 0.250 0.000 1.010 863 V CB 0.935 32.902 31.823 0.240 0.000 0.988 863 V HN 0.748 nan 8.190 nan 0.000 0.478 864 E N 3.996 124.314 120.200 0.197 0.000 2.044 864 E HA 0.226 4.576 4.350 -0.001 0.000 0.282 864 E C -0.931 175.745 176.600 0.127 0.000 1.031 864 E CA -0.538 55.956 56.400 0.157 0.000 0.824 864 E CB 1.298 31.100 29.700 0.170 0.000 1.076 864 E HN 0.532 nan 8.360 nan 0.000 0.395 865 V N 7.089 127.060 119.914 0.094 0.000 2.341 865 V HA 0.083 4.203 4.120 -0.001 0.000 0.248 865 V C 0.686 176.812 176.094 0.053 0.000 1.107 865 V CA -0.202 62.134 62.300 0.060 0.000 1.069 865 V CB -0.357 31.497 31.823 0.052 0.000 1.177 865 V HN 0.523 nan 8.190 nan 0.000 0.492 866 R N 4.142 124.674 120.500 0.054 0.000 2.694 866 R HA 0.248 4.588 4.340 -0.001 0.000 0.268 866 R C 0.826 177.174 176.300 0.081 0.000 1.061 866 R CA -0.234 55.915 56.100 0.082 0.000 1.133 866 R CB 0.727 31.115 30.300 0.147 0.000 1.020 866 R HN 0.451 nan 8.270 nan 0.000 0.475 867 K N 1.227 121.674 120.400 0.078 0.000 2.354 867 K HA 0.088 4.407 4.320 -0.001 0.000 0.194 867 K C -0.091 176.529 176.600 0.033 0.000 1.038 867 K CA 0.204 56.517 56.287 0.044 0.000 1.052 867 K CB 0.395 32.908 32.500 0.021 0.000 0.861 867 K HN 0.504 nan 8.250 nan 0.000 0.535 868 E N 1.990 122.229 120.200 0.065 0.000 2.376 868 E HA -0.006 4.343 4.350 -0.001 0.000 0.266 868 E C 0.987 177.521 176.600 -0.109 0.000 1.009 868 E CA 0.095 56.459 56.400 -0.059 0.000 0.902 868 E CB 1.055 30.640 29.700 -0.190 0.000 0.972 868 E HN -0.016 nan 8.360 nan 0.000 0.439 869 K N 3.169 123.494 120.400 -0.124 0.000 2.113 869 K HA -0.321 3.999 4.320 -0.001 0.000 0.208 869 K C 1.562 178.074 176.600 -0.148 0.000 1.047 869 K CA 1.961 58.184 56.287 -0.106 0.000 0.928 869 K CB 0.076 32.522 32.500 -0.089 0.000 0.716 869 K HN 0.643 nan 8.250 nan 0.000 0.446 870 Q N -1.087 118.542 119.800 -0.286 0.000 2.291 870 Q HA -0.143 4.197 4.340 -0.001 0.000 0.206 870 Q C 0.899 176.740 176.000 -0.265 0.000 0.976 870 Q CA 1.149 56.747 55.803 -0.341 0.000 0.875 870 Q CB -0.090 28.331 28.738 -0.527 0.000 0.927 870 Q HN 0.275 nan 8.270 nan 0.000 0.450 871 F N 0.338 120.247 119.950 -0.069 0.000 2.695 871 F HA 0.236 4.763 4.527 -0.001 0.000 0.303 871 F C 2.672 178.343 175.800 -0.216 0.000 1.091 871 F CA 0.145 58.037 58.000 -0.180 0.000 1.300 871 F CB -0.735 38.146 39.000 -0.198 0.000 1.071 871 F HN 0.206 nan 8.300 nan 0.000 0.578 872 Q N 1.251 121.058 119.800 0.011 0.000 2.112 872 Q HA -0.255 4.084 4.340 -0.001 0.000 0.206 872 Q C 2.243 178.223 176.000 -0.034 0.000 0.987 872 Q CA 2.340 58.133 55.803 -0.017 0.000 0.858 872 Q CB -0.889 27.838 28.738 -0.019 0.000 0.905 872 Q HN 0.483 nan 8.270 nan 0.000 0.420 873 K N -0.592 119.793 120.400 -0.024 0.000 2.026 873 K HA -0.060 4.259 4.320 -0.001 0.000 0.208 873 K C 2.149 178.731 176.600 -0.031 0.000 1.048 873 K CA 1.398 57.677 56.287 -0.013 0.000 0.929 873 K CB -0.447 32.058 32.500 0.008 0.000 0.713 873 K HN 0.334 nan 8.250 nan 0.000 0.439 874 V N 1.336 121.194 119.914 -0.093 0.000 2.427 874 V HA -0.195 3.925 4.120 -0.001 0.000 0.248 874 V C 2.050 177.973 176.094 -0.286 0.000 1.051 874 V CA 1.286 63.474 62.300 -0.187 0.000 1.048 874 V CB -0.282 31.326 31.823 -0.359 0.000 0.666 874 V HN 0.312 nan 8.190 nan 0.000 0.456 875 I N 0.375 120.741 120.570 -0.342 0.000 2.226 875 I HA -0.175 3.994 4.170 -0.001 0.000 0.245 875 I C 2.552 178.649 176.117 -0.033 0.000 1.100 875 I CA 2.201 63.361 61.300 -0.234 0.000 1.374 875 I CB -1.910 35.984 38.000 -0.176 0.000 1.057 875 I HN 0.334 nan 8.210 nan 0.000 0.413 876 T N 0.276 114.819 114.554 -0.018 0.000 2.746 876 T HA -0.222 4.128 4.350 -0.001 0.000 0.267 876 T C 1.854 176.587 174.700 0.054 0.000 1.039 876 T CA 1.547 63.658 62.100 0.017 0.000 1.142 876 T CB -0.181 68.691 68.868 0.007 0.000 0.866 876 T HN 0.410 nan 8.240 nan 0.000 0.444 877 E N -0.287 119.961 120.200 0.081 0.000 2.058 877 E HA -0.185 4.165 4.350 -0.001 0.000 0.194 877 E C 1.936 178.639 176.600 0.171 0.000 0.997 877 E CA 1.237 57.709 56.400 0.120 0.000 0.801 877 E CB -0.163 29.630 29.700 0.154 0.000 0.746 877 E HN 0.536 nan 8.360 nan 0.000 0.450 878 Y N 0.662 120.953 120.300 -0.015 0.000 2.181 878 Y HA -0.154 4.396 4.550 0.000 0.000 0.288 878 Y C 2.277 178.186 175.900 0.016 0.000 1.146 878 Y CA 1.036 59.145 58.100 0.015 0.000 1.164 878 Y CB -0.363 38.115 38.460 0.030 0.000 0.982 878 Y HN 0.086 nan 8.280 nan 0.000 0.515 879 L N -0.362 120.956 121.223 0.160 0.000 2.141 879 L HA -0.245 4.095 4.340 -0.001 0.000 0.209 879 L C 1.970 178.854 176.870 0.022 0.000 1.094 879 L CA 1.010 55.895 54.840 0.075 0.000 0.763 879 L CB -0.477 41.610 42.059 0.047 0.000 0.908 879 L HN 0.240 nan 8.230 nan 0.000 0.437 880 N N 0.471 119.186 118.700 0.024 0.000 2.084 880 N HA -0.152 4.587 4.740 -0.001 0.000 0.190 880 N C 1.904 177.401 175.510 -0.021 0.000 1.030 880 N CA 1.576 54.623 53.050 -0.005 0.000 0.849 880 N CB -0.367 38.122 38.487 0.003 0.000 1.012 880 N HN 0.293 nan 8.380 nan 0.000 0.423 881 A N 0.960 123.769 122.820 -0.019 0.000 1.933 881 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 881 A C 2.200 179.768 177.584 -0.027 0.000 1.175 881 A CA 1.562 53.574 52.037 -0.042 0.000 0.628 881 A CB -0.651 18.291 19.000 -0.096 0.000 0.814 881 A HN 0.411 nan 8.150 nan 0.000 0.444 882 Q N -0.720 119.075 119.800 -0.008 0.000 2.079 882 Q HA -0.240 4.100 4.340 -0.001 0.000 0.200 882 Q C 2.016 177.915 176.000 -0.169 0.000 0.974 882 Q CA 1.819 57.615 55.803 -0.012 0.000 0.840 882 Q CB -0.160 28.602 28.738 0.040 0.000 0.898 882 Q HN 0.626 nan 8.270 nan 0.000 0.430 883 E N 0.136 120.249 120.200 -0.146 0.000 2.070 883 E HA -0.218 4.131 4.350 -0.001 0.000 0.197 883 E C 1.932 178.438 176.600 -0.156 0.000 1.004 883 E CA 1.736 58.031 56.400 -0.174 0.000 0.805 883 E CB -0.557 29.079 29.700 -0.106 0.000 0.744 883 E HN 0.292 nan 8.360 nan 0.000 0.451 884 S N -0.933 114.710 115.700 -0.095 0.000 2.359 884 S HA -0.226 4.244 4.470 -0.001 0.000 0.223 884 S C 2.019 176.585 174.600 -0.055 0.000 1.039 884 S CA 1.733 59.894 58.200 -0.064 0.000 1.042 884 S CB -0.624 62.552 63.200 -0.039 0.000 0.915 884 S HN 0.459 nan 8.310 nan 0.000 0.439 885 A N 1.054 123.854 122.820 -0.034 0.000 1.902 885 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 885 A C 2.120 179.715 177.584 0.018 0.000 1.181 885 A CA 1.693 53.767 52.037 0.062 0.000 0.623 885 A CB -0.575 18.560 19.000 0.225 0.000 0.818 885 A HN 0.615 nan 8.150 nan 0.000 0.443 886 K N 0.201 120.403 120.400 -0.329 0.000 2.032 886 K HA -0.162 4.157 4.320 -0.001 0.000 0.209 886 K C 2.515 179.017 176.600 -0.164 0.000 1.048 886 K CA 1.743 57.742 56.287 -0.480 0.000 0.927 886 K CB -0.263 31.794 32.500 -0.739 0.000 0.712 886 K HN 0.667 nan 8.250 nan 0.000 0.441 887 S N 0.891 116.511 115.700 -0.133 0.000 2.368 887 S HA -0.128 4.342 4.470 -0.001 0.000 0.225 887 S C 2.082 176.665 174.600 -0.029 0.000 1.030 887 S CA 1.162 59.320 58.200 -0.071 0.000 0.999 887 S CB -0.210 62.951 63.200 -0.064 0.000 0.844 887 S HN 0.284 nan 8.310 nan 0.000 0.459 888 A N 0.864 123.676 122.820 -0.013 0.000 2.238 888 A HA 0.332 4.651 4.320 -0.001 0.000 0.208 888 A C 0.891 178.490 177.584 0.025 0.000 1.177 888 A CA -0.080 51.960 52.037 0.006 0.000 0.804 888 A CB -0.485 18.520 19.000 0.009 0.000 0.823 888 A HN 0.403 nan 8.150 nan 0.000 0.482 889 R N -1.323 119.206 120.500 0.048 0.000 3.422 889 R HA -0.159 4.180 4.340 -0.001 0.000 0.267 889 R C -0.917 175.412 176.300 0.048 0.000 1.074 889 R CA 0.640 56.778 56.100 0.063 0.000 0.718 889 R CB -2.534 27.776 30.300 0.016 0.000 1.157 889 R HN 0.546 nan 8.270 nan 0.000 0.440 890 L N 1.063 122.352 121.223 0.110 0.000 2.292 890 L HA 0.225 4.565 4.340 -0.001 0.000 0.284 890 L C 1.571 178.439 176.870 -0.003 0.000 1.065 890 L CA -0.333 54.536 54.840 0.049 0.000 0.806 890 L CB 0.907 43.007 42.059 0.068 0.000 1.175 890 L HN 0.249 nan 8.230 nan 0.000 0.431 891 N N 1.714 120.358 118.700 -0.094 0.000 1.911 891 N HA -0.336 4.403 4.740 -0.001 0.000 0.160 891 N C 1.108 176.461 175.510 -0.261 0.000 0.585 891 N CA 2.106 55.061 53.050 -0.159 0.000 1.293 891 N CB -0.748 37.659 38.487 -0.134 0.000 1.355 891 N HN 0.524 nan 8.380 nan 0.000 0.425 892 L N -0.284 120.678 121.223 -0.436 0.000 2.187 892 L HA -0.124 4.216 4.340 -0.001 0.000 0.213 892 L C 1.588 178.101 176.870 -0.595 0.000 1.100 892 L CA 1.594 56.027 54.840 -0.677 0.000 0.765 892 L CB -0.411 40.945 42.059 -1.172 0.000 0.904 892 L HN 0.452 nan 8.230 nan 0.000 0.437 893 W N -1.480 119.780 121.300 -0.066 0.000 3.223 893 W HA 0.211 4.870 4.660 -0.002 0.000 0.389 893 W C 2.077 178.518 176.519 -0.131 0.000 1.118 893 W CA -0.856 56.451 57.345 -0.063 0.000 1.902 893 W CB -0.028 29.407 29.460 -0.041 0.000 1.094 893 W HN -0.116 nan 8.180 nan 0.000 0.666 894 R N -0.097 120.313 120.500 -0.150 0.000 2.127 894 R HA -0.169 4.171 4.340 -0.001 0.000 0.238 894 R C 0.579 176.623 176.300 -0.426 0.000 1.134 894 R CA 1.386 57.237 56.100 -0.414 0.000 0.975 894 R CB -0.209 29.584 30.300 -0.844 0.000 0.865 894 R HN 0.282 nan 8.270 nan 0.000 0.447 895 Y N -0.979 119.373 120.300 0.086 0.000 2.584 895 Y HA 0.362 4.912 4.550 -0.001 0.000 0.254 895 Y C 1.039 176.995 175.900 0.093 0.000 1.177 895 Y CA 0.143 58.286 58.100 0.071 0.000 1.216 895 Y CB 0.821 39.309 38.460 0.046 0.000 1.172 895 Y HN 0.216 nan 8.280 nan 0.000 0.529 896 G N 0.107 109.039 108.800 0.220 0.000 2.428 896 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.202 896 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.202 896 G C -1.037 174.031 174.900 0.279 0.000 1.247 896 G CA -0.521 44.698 45.100 0.198 0.000 1.020 896 G HN 0.194 nan 8.290 nan 0.000 0.529 897 D N 0.000 120.527 120.400 0.212 0.000 6.856 897 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 897 D CA 0.000 54.155 54.000 0.258 0.000 0.868 897 D CB 0.000 40.873 40.800 0.122 0.000 0.688 897 D HN 0.000 nan 8.370 nan 0.000 0.683