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 3omg_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 0.006 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 3.735 124.192 120.400 0.094 0.000 2.207 683 K HA 0.822 5.141 4.320 -0.001 0.000 0.255 683 K C -3.225 173.421 176.600 0.076 0.000 0.941 683 K CA -2.154 54.174 56.287 0.067 0.000 0.825 683 K CB 1.176 33.690 32.500 0.023 0.000 1.119 683 K HN 0.287 nan 8.250 nan 0.000 0.430 684 P HA 0.299 nan 4.420 nan 0.000 0.276 684 P C -0.415 176.935 177.300 0.084 0.000 1.235 684 P CA -0.162 62.986 63.100 0.081 0.000 0.772 684 P CB 0.804 32.551 31.700 0.078 0.000 0.871 685 V N 1.059 121.029 119.914 0.093 0.000 3.078 685 V HA 0.637 4.756 4.120 -0.001 0.000 0.311 685 V C -1.220 174.977 176.094 0.172 0.000 1.138 685 V CA -1.184 61.185 62.300 0.116 0.000 1.007 685 V CB 2.273 34.140 31.823 0.074 0.000 1.045 685 V HN 0.322 nan 8.190 nan 0.000 0.432 686 F N 2.780 122.757 119.950 0.045 0.000 2.402 686 F HA 0.758 5.285 4.527 -0.001 0.000 0.355 686 F C -0.171 175.668 175.800 0.065 0.000 1.123 686 F CA -0.795 57.232 58.000 0.046 0.000 1.021 686 F CB 1.587 40.609 39.000 0.037 0.000 1.160 686 F HN 0.511 nan 8.300 nan 0.000 0.451 687 V N 6.045 125.670 119.914 -0.482 0.000 2.455 687 V HA 0.154 4.273 4.120 -0.001 0.000 0.273 687 V C 0.794 176.674 176.094 -0.357 0.000 1.045 687 V CA 0.571 62.707 62.300 -0.274 0.000 0.976 687 V CB 0.819 32.489 31.823 -0.256 0.000 0.993 687 V HN 0.952 nan 8.190 nan 0.000 0.475 688 T N 0.730 115.262 114.554 -0.037 0.000 2.990 688 T HA 0.255 4.604 4.350 -0.001 0.000 0.249 688 T C 0.334 175.090 174.700 0.094 0.000 1.039 688 T CA 0.118 62.263 62.100 0.074 0.000 1.036 688 T CB 0.399 69.388 68.868 0.202 0.000 0.994 688 T HN 0.581 nan 8.240 nan 0.000 0.489 689 E N 0.634 120.923 120.200 0.149 0.000 2.343 689 E HA 0.462 4.812 4.350 -0.001 0.000 0.286 689 E C -1.894 174.868 176.600 0.270 0.000 0.915 689 E CA -0.799 55.709 56.400 0.180 0.000 0.784 689 E CB 0.984 30.777 29.700 0.155 0.000 1.251 689 E HN 0.090 nan 8.360 nan 0.000 0.407 690 I N 3.889 124.582 120.570 0.204 0.000 2.336 690 I HA 0.329 4.499 4.170 -0.001 0.000 0.292 690 I C 0.820 177.066 176.117 0.215 0.000 0.991 690 I CA -0.596 60.842 61.300 0.229 0.000 1.227 690 I CB 0.595 38.694 38.000 0.165 0.000 1.366 690 I HN 0.746 nan 8.210 nan 0.000 0.466 691 T N 0.658 115.354 114.554 0.237 0.000 2.874 691 T HA 0.243 4.593 4.350 -0.001 0.000 0.281 691 T C 0.796 175.573 174.700 0.129 0.000 0.994 691 T CA -0.550 61.662 62.100 0.187 0.000 1.015 691 T CB 1.418 70.391 68.868 0.175 0.000 1.028 691 T HN 0.463 nan 8.240 nan 0.000 0.523 692 D N 0.447 120.901 120.400 0.090 0.000 2.263 692 D HA -0.058 4.582 4.640 -0.001 0.000 0.208 692 D C 0.909 177.234 176.300 0.042 0.000 0.971 692 D CA 0.989 55.026 54.000 0.062 0.000 0.867 692 D CB -0.085 40.743 40.800 0.046 0.000 0.929 692 D HN 0.629 nan 8.370 nan 0.000 0.492 693 D N 0.079 120.483 120.400 0.006 0.000 2.325 693 D HA 0.041 4.680 4.640 -0.001 0.000 0.225 693 D C 1.153 177.496 176.300 0.072 0.000 1.096 693 D CA -0.251 53.730 54.000 -0.033 0.000 0.844 693 D CB 0.397 41.067 40.800 -0.216 0.000 0.925 693 D HN -0.031 nan 8.370 nan 0.000 0.513 694 L N 0.695 122.009 121.223 0.152 0.000 3.865 694 L HA -0.259 4.081 4.340 -0.001 0.000 0.408 694 L C -0.408 176.695 176.870 0.388 0.000 1.209 694 L CA 0.888 55.893 54.840 0.274 0.000 0.940 694 L CB -1.794 40.420 42.059 0.258 0.000 1.971 694 L HN 0.325 nan 8.230 nan 0.000 0.899 695 H N -0.676 118.420 119.070 0.044 0.000 2.500 695 H HA 0.759 5.314 4.556 -0.001 0.000 0.351 695 H C -0.118 175.205 175.328 -0.007 0.000 1.281 695 H CA -0.110 55.858 56.048 -0.134 0.000 1.368 695 H CB 1.017 30.628 29.762 -0.252 0.000 1.616 695 H HN 0.230 nan 8.280 nan 0.000 0.591 696 F N -1.493 118.385 119.950 -0.120 0.000 2.654 696 F HA 0.411 4.938 4.527 -0.001 0.000 0.308 696 F C -2.058 173.653 175.800 -0.149 0.000 1.108 696 F CA -1.249 56.705 58.000 -0.076 0.000 0.957 696 F CB 0.699 39.628 39.000 -0.119 0.000 1.309 696 F HN 0.292 nan 8.300 nan 0.000 0.446 697 Y N 1.724 122.144 120.300 0.199 0.000 2.420 697 Y HA 0.708 5.257 4.550 -0.001 0.000 0.334 697 Y C 0.106 176.133 175.900 0.211 0.000 1.094 697 Y CA -0.949 57.229 58.100 0.130 0.000 1.126 697 Y CB 2.144 40.660 38.460 0.094 0.000 1.217 697 Y HN 0.719 nan 8.280 nan 0.000 0.462 698 V N 0.036 120.162 119.914 0.353 0.000 3.078 698 V HA 0.627 4.746 4.120 -0.001 0.000 0.311 698 V C -1.263 174.960 176.094 0.216 0.000 1.138 698 V CA -1.078 61.387 62.300 0.275 0.000 1.007 698 V CB 2.108 34.100 31.823 0.281 0.000 1.045 698 V HN 0.784 nan 8.190 nan 0.000 0.432 699 Q N 1.434 121.341 119.800 0.178 0.000 2.245 699 Q HA 0.408 4.748 4.340 -0.001 0.000 0.256 699 Q C -1.022 175.061 176.000 0.137 0.000 0.942 699 Q CA -0.598 55.280 55.803 0.126 0.000 0.896 699 Q CB 1.942 30.730 28.738 0.083 0.000 1.272 699 Q HN 0.843 nan 8.270 nan 0.000 0.442 700 D N 1.762 122.224 120.400 0.102 0.000 2.343 700 D HA 0.008 4.647 4.640 -0.001 0.000 0.255 700 D C 0.704 177.047 176.300 0.072 0.000 1.187 700 D CA 0.099 54.152 54.000 0.088 0.000 0.875 700 D CB 1.582 42.426 40.800 0.073 0.000 1.136 700 D HN 0.325 nan 8.370 nan 0.000 0.469 701 V N 4.377 124.338 119.914 0.080 0.000 2.568 701 V HA -0.201 3.918 4.120 -0.001 0.000 0.253 701 V C 2.308 178.425 176.094 0.039 0.000 1.072 701 V CA 1.598 63.935 62.300 0.062 0.000 1.084 701 V CB -0.466 31.401 31.823 0.073 0.000 0.676 701 V HN 0.675 nan 8.190 nan 0.000 0.469 702 E N 0.644 120.869 120.200 0.041 0.000 2.268 702 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 702 E C 1.686 178.301 176.600 0.024 0.000 0.995 702 E CA 1.598 58.017 56.400 0.031 0.000 0.836 702 E CB 0.068 29.788 29.700 0.033 0.000 0.763 702 E HN 0.760 nan 8.360 nan 0.000 0.491 703 T N -3.830 110.739 114.554 0.024 0.000 3.174 703 T HA 0.310 4.659 4.350 -0.001 0.000 0.269 703 T C 1.409 176.114 174.700 0.008 0.000 1.017 703 T CA 0.071 62.181 62.100 0.017 0.000 0.899 703 T CB 0.892 69.772 68.868 0.020 0.000 1.077 703 T HN 0.106 nan 8.240 nan 0.000 0.552 704 G N 2.663 111.465 108.800 0.003 0.000 2.418 704 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.217 704 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.217 704 G C 1.733 176.621 174.900 -0.019 0.000 1.158 704 G CA 1.547 46.637 45.100 -0.017 0.000 0.771 704 G HN 0.648 nan 8.290 nan 0.000 0.545 705 T N -1.086 113.462 114.554 -0.009 0.000 2.821 705 T HA -0.084 4.265 4.350 -0.001 0.000 0.267 705 T C 2.286 176.986 174.700 0.000 0.000 1.046 705 T CA 1.647 63.743 62.100 -0.007 0.000 1.139 705 T CB -0.251 68.616 68.868 -0.002 0.000 0.871 705 T HN 0.324 nan 8.240 nan 0.000 0.454 706 Q N 0.786 120.589 119.800 0.006 0.000 2.050 706 Q HA 0.109 4.448 4.340 -0.001 0.000 0.202 706 Q C 2.254 178.263 176.000 0.016 0.000 0.980 706 Q CA 1.366 57.177 55.803 0.013 0.000 0.840 706 Q CB -0.604 28.143 28.738 0.015 0.000 0.898 706 Q HN 0.463 nan 8.270 nan 0.000 0.424 707 L N 0.729 121.956 121.223 0.008 0.000 2.017 707 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 707 L C 2.124 178.999 176.870 0.009 0.000 1.073 707 L CA 1.972 56.817 54.840 0.008 0.000 0.745 707 L CB -0.515 41.537 42.059 -0.013 0.000 0.894 707 L HN 0.130 nan 8.230 nan 0.000 0.432 708 E N 0.114 120.312 120.200 -0.002 0.000 2.077 708 E HA -0.266 4.084 4.350 -0.001 0.000 0.193 708 E C 2.274 178.868 176.600 -0.010 0.000 0.989 708 E CA 1.614 58.011 56.400 -0.006 0.000 0.800 708 E CB -0.252 29.438 29.700 -0.017 0.000 0.746 708 E HN 0.515 nan 8.360 nan 0.000 0.452 709 K N -0.371 120.029 120.400 -0.001 0.000 2.057 709 K HA -0.146 4.174 4.320 -0.001 0.000 0.207 709 K C 2.218 178.821 176.600 0.006 0.000 1.049 709 K CA 1.223 57.513 56.287 0.005 0.000 0.931 709 K CB -0.264 32.246 32.500 0.017 0.000 0.714 709 K HN 0.194 nan 8.250 nan 0.000 0.440 710 L N 1.129 122.363 121.223 0.018 0.000 1.994 710 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 710 L C 2.288 179.086 176.870 -0.120 0.000 1.071 710 L CA 1.590 56.445 54.840 0.026 0.000 0.745 710 L CB -0.314 41.786 42.059 0.070 0.000 0.892 710 L HN 0.241 nan 8.230 nan 0.000 0.431 711 M N -0.739 118.804 119.600 -0.094 0.000 2.073 711 M HA -0.270 4.209 4.480 -0.001 0.000 0.258 711 M C 2.197 178.389 176.300 -0.180 0.000 1.070 711 M CA 1.907 57.121 55.300 -0.143 0.000 1.103 711 M CB -1.437 31.120 32.600 -0.072 0.000 1.321 711 M HN 0.367 nan 8.290 nan 0.000 0.405 712 E N 0.394 120.527 120.200 -0.113 0.000 2.070 712 E HA -0.213 4.136 4.350 -0.001 0.000 0.197 712 E C 1.798 178.328 176.600 -0.116 0.000 1.004 712 E CA 1.661 58.007 56.400 -0.090 0.000 0.805 712 E CB -0.371 29.302 29.700 -0.045 0.000 0.744 712 E HN 0.662 nan 8.360 nan 0.000 0.451 713 N N 0.358 118.986 118.700 -0.120 0.000 2.216 713 N HA -0.107 4.632 4.740 -0.001 0.000 0.183 713 N C 1.946 177.249 175.510 -0.346 0.000 1.017 713 N CA 0.754 53.751 53.050 -0.088 0.000 0.861 713 N CB -0.073 38.479 38.487 0.108 0.000 0.986 713 N HN 0.094 nan 8.380 nan 0.000 0.428 714 M N 1.069 120.140 119.600 -0.881 0.000 2.080 714 M HA -0.156 4.324 4.480 -0.001 0.000 0.260 714 M C 1.889 177.863 176.300 -0.543 0.000 1.068 714 M CA 1.643 56.138 55.300 -1.340 0.000 1.109 714 M CB 0.080 31.938 32.600 -1.237 0.000 1.342 714 M HN 0.038 nan 8.290 nan 0.000 0.405 715 R N -0.135 120.170 120.500 -0.326 0.000 2.092 715 R HA -0.121 4.218 4.340 -0.001 0.000 0.231 715 R C 2.072 178.312 176.300 -0.099 0.000 1.119 715 R CA 1.556 57.563 56.100 -0.155 0.000 0.970 715 R CB -0.536 29.719 30.300 -0.075 0.000 0.864 715 R HN 0.444 nan 8.270 nan 0.000 0.440 716 N N 0.998 119.643 118.700 -0.092 0.000 2.120 716 N HA -0.194 4.546 4.740 -0.001 0.000 0.188 716 N C 1.274 176.783 175.510 -0.001 0.000 1.024 716 N CA 1.671 54.703 53.050 -0.030 0.000 0.852 716 N CB -0.256 38.222 38.487 -0.014 0.000 1.003 716 N HN 0.133 nan 8.380 nan 0.000 0.424 717 D N -0.563 119.829 120.400 -0.014 0.000 2.183 717 D HA 0.040 4.679 4.640 -0.001 0.000 0.203 717 D C 2.051 178.375 176.300 0.040 0.000 0.969 717 D CA 0.538 54.574 54.000 0.060 0.000 0.842 717 D CB 0.024 40.908 40.800 0.139 0.000 0.957 717 D HN 0.309 nan 8.370 nan 0.000 0.484 718 I N 0.457 120.971 120.570 -0.094 0.000 2.179 718 I HA -0.216 3.954 4.170 -0.001 0.000 0.242 718 I C 2.459 178.530 176.117 -0.076 0.000 1.088 718 I CA 1.075 62.266 61.300 -0.182 0.000 1.357 718 I CB -0.312 37.413 38.000 -0.459 0.000 1.051 718 I HN 0.019 nan 8.210 nan 0.000 0.409 719 A N -0.365 122.441 122.820 -0.024 0.000 1.986 719 A HA -0.216 4.104 4.320 -0.001 0.000 0.220 719 A C 2.443 180.036 177.584 0.016 0.000 1.171 719 A CA 2.338 54.387 52.037 0.019 0.000 0.640 719 A CB -0.622 18.396 19.000 0.030 0.000 0.811 719 A HN 0.400 nan 8.150 nan 0.000 0.451 720 S N -1.689 114.040 115.700 0.049 0.000 2.478 720 S HA 0.045 4.515 4.470 -0.001 0.000 0.222 720 S C 0.129 174.631 174.600 -0.163 0.000 1.008 720 S CA 0.401 58.605 58.200 0.007 0.000 0.928 720 S CB -0.104 63.174 63.200 0.130 0.000 0.781 720 S HN 0.750 nan 8.310 nan 0.000 0.518 721 H N 0.556 119.598 119.070 -0.046 0.000 2.439 721 H HA 0.376 4.932 4.556 -0.001 0.000 0.230 721 H C -2.826 172.453 175.328 -0.083 0.000 1.420 721 H CA -1.886 54.129 56.048 -0.054 0.000 1.305 721 H CB 0.072 29.802 29.762 -0.054 0.000 1.667 721 H HN 0.184 nan 8.280 nan 0.000 0.515 722 P HA 0.104 nan 4.420 nan 0.000 0.272 722 P C -2.307 174.984 177.300 -0.015 0.000 1.230 722 P CA -1.247 61.840 63.100 -0.022 0.000 0.788 722 P CB 0.254 31.963 31.700 0.014 0.000 0.949 723 P HA -0.030 nan 4.420 nan 0.000 0.264 723 P C -0.596 176.742 177.300 0.065 0.000 1.183 723 P CA 0.153 63.269 63.100 0.026 0.000 0.763 723 P CB 0.127 31.877 31.700 0.083 0.000 0.807 724 V N 4.596 124.557 119.914 0.079 0.000 2.458 724 V HA -0.084 4.035 4.120 -0.001 0.000 0.287 724 V C 1.135 177.277 176.094 0.078 0.000 1.009 724 V CA 0.527 62.871 62.300 0.074 0.000 1.091 724 V CB -1.053 30.819 31.823 0.082 0.000 0.960 724 V HN 0.754 nan 8.190 nan 0.000 0.476 725 E N 3.458 123.695 120.200 0.061 0.000 2.539 725 E HA -0.284 4.066 4.350 -0.001 0.000 0.253 725 E C 1.177 177.821 176.600 0.073 0.000 1.145 725 E CA 0.481 56.916 56.400 0.058 0.000 0.738 725 E CB -1.346 28.384 29.700 0.049 0.000 1.308 725 E HN 1.464 nan 8.360 nan 0.000 0.409 726 G N 0.036 108.889 108.800 0.089 0.000 2.198 726 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.260 726 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.260 726 G C 0.034 175.020 174.900 0.143 0.000 1.025 726 G CA 0.868 46.039 45.100 0.117 0.000 0.769 726 G HN 1.068 nan 8.290 nan 0.000 0.507 727 S N -1.554 114.236 115.700 0.149 0.000 2.570 727 S HA 0.741 5.211 4.470 -0.001 0.000 0.270 727 S C -1.250 173.490 174.600 0.235 0.000 1.149 727 S CA -0.771 57.532 58.200 0.172 0.000 0.837 727 S CB 2.733 66.000 63.200 0.111 0.000 1.124 727 S HN 1.581 nan 8.310 nan 0.000 0.465 728 Y N 0.669 121.021 120.300 0.086 0.000 2.401 728 Y HA 0.644 5.193 4.550 -0.001 0.000 0.330 728 Y C -1.024 174.916 175.900 0.067 0.000 1.071 728 Y CA -0.449 57.689 58.100 0.064 0.000 1.049 728 Y CB 1.850 40.343 38.460 0.054 0.000 1.239 728 Y HN 1.209 nan 8.280 nan 0.000 0.437 729 A N 8.168 130.629 122.820 -0.598 0.000 2.540 729 A HA 0.651 4.970 4.320 -0.001 0.000 0.340 729 A C -2.839 174.397 177.584 -0.580 0.000 1.424 729 A CA -1.561 50.231 52.037 -0.408 0.000 0.940 729 A CB -0.438 18.427 19.000 -0.224 0.000 1.149 729 A HN 0.457 nan 8.150 nan 0.000 0.505 730 P HA 0.334 nan 4.420 nan 0.000 0.276 730 P C -0.104 177.150 177.300 -0.077 0.000 1.244 730 P CA -0.427 62.588 63.100 -0.142 0.000 0.801 730 P CB 0.699 32.481 31.700 0.137 0.000 1.006 731 R N 0.714 121.193 120.500 -0.035 0.000 2.583 731 R HA 0.292 4.631 4.340 -0.001 0.000 0.268 731 R C 0.717 177.004 176.300 -0.023 0.000 1.101 731 R CA -0.848 55.235 56.100 -0.029 0.000 1.180 731 R CB 0.554 30.843 30.300 -0.017 0.000 1.128 731 R HN 0.509 nan 8.270 nan 0.000 0.568 732 R N 0.161 120.643 120.500 -0.031 0.000 2.537 732 R HA -0.096 4.244 4.340 -0.001 0.000 0.281 732 R C 0.673 176.940 176.300 -0.056 0.000 0.988 732 R CA 1.617 57.690 56.100 -0.045 0.000 1.077 732 R CB -0.054 30.218 30.300 -0.047 0.000 0.932 732 R HN 0.911 nan 8.270 nan 0.000 0.409 733 G N 2.767 111.510 108.800 -0.095 0.000 2.253 733 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.251 733 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.251 733 G C 0.052 174.853 174.900 -0.165 0.000 0.998 733 G CA 0.403 45.422 45.100 -0.135 0.000 0.621 733 G HN 0.689 nan 8.290 nan 0.000 0.524 734 E N 0.307 120.462 120.200 -0.076 0.000 2.360 734 E HA 0.492 4.841 4.350 -0.001 0.000 0.269 734 E C -0.100 176.476 176.600 -0.039 0.000 1.022 734 E CA -0.796 55.613 56.400 0.015 0.000 0.887 734 E CB 0.131 29.887 29.700 0.093 0.000 0.990 734 E HN 0.181 nan 8.360 nan 0.000 0.426 735 F N 3.523 123.526 119.950 0.088 0.000 2.410 735 F HA 0.254 4.780 4.527 -0.001 0.000 0.334 735 F C 0.718 176.581 175.800 0.106 0.000 1.134 735 F CA -0.210 57.845 58.000 0.092 0.000 1.227 735 F CB 0.702 39.750 39.000 0.080 0.000 1.194 735 F HN 0.612 nan 8.300 nan 0.000 0.571 736 C N 1.399 120.872 119.300 0.289 0.000 3.293 736 C HA 0.825 5.284 4.460 -0.001 0.000 0.362 736 C C -0.721 174.382 174.990 0.187 0.000 1.539 736 C CA -1.582 57.561 59.018 0.208 0.000 1.201 736 C CB 0.823 28.710 27.740 0.244 0.000 1.770 736 C HN 0.893 nan 8.230 nan 0.000 0.440 737 I N 0.220 120.885 120.570 0.158 0.000 2.648 737 I HA 0.906 5.076 4.170 -0.001 0.000 0.304 737 I C -0.156 176.233 176.117 0.453 0.000 1.009 737 I CA -0.671 60.783 61.300 0.258 0.000 1.114 737 I CB 1.744 39.817 38.000 0.123 0.000 1.293 737 I HN 1.199 nan 8.210 nan 0.000 0.449 738 A N 3.945 127.110 122.820 0.575 0.000 2.449 738 A HA 0.581 4.900 4.320 -0.001 0.000 0.302 738 A C -0.914 176.951 177.584 0.469 0.000 1.048 738 A CA -0.844 51.494 52.037 0.502 0.000 0.708 738 A CB 1.589 20.689 19.000 0.166 0.000 1.274 738 A HN 0.788 nan 8.150 nan 0.000 0.410 739 K N 1.951 122.325 120.400 -0.044 0.000 2.284 739 K HA 0.410 4.729 4.320 -0.001 0.000 0.287 739 K C -0.663 175.974 176.600 0.061 0.000 1.081 739 K CA -0.223 55.840 56.287 -0.373 0.000 0.910 739 K CB 0.167 32.104 32.500 -0.938 0.000 1.088 739 K HN 0.547 nan 8.250 nan 0.000 0.478 740 F N 3.995 123.945 119.950 -0.001 0.000 2.352 740 F HA 0.067 4.593 4.527 -0.001 0.000 0.304 740 F C 1.408 177.131 175.800 -0.129 0.000 1.215 740 F CA -0.490 57.448 58.000 -0.102 0.000 1.121 740 F CB 0.658 39.427 39.000 -0.386 0.000 1.329 740 F HN 0.352 nan 8.300 nan 0.000 0.528 741 V N 0.144 119.399 119.914 -1.097 0.000 2.867 741 V HA -0.157 3.962 4.120 -0.001 0.000 0.260 741 V C 1.306 177.101 176.094 -0.498 0.000 1.099 741 V CA 1.903 63.743 62.300 -0.766 0.000 1.122 741 V CB -1.287 30.024 31.823 -0.852 0.000 0.708 741 V HN 0.802 nan 8.190 nan 0.000 0.490 742 D N 0.574 120.720 120.400 -0.423 0.000 2.349 742 D HA 0.193 4.832 4.640 -0.001 0.000 0.224 742 D C 1.664 177.911 176.300 -0.088 0.000 1.029 742 D CA 0.580 54.491 54.000 -0.149 0.000 0.879 742 D CB -0.246 40.559 40.800 0.009 0.000 0.906 742 D HN 0.910 nan 8.370 nan 0.000 0.528 743 G N -0.285 108.438 108.800 -0.129 0.000 2.155 743 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.257 743 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.257 743 G C -0.076 174.712 174.900 -0.187 0.000 0.983 743 G CA 0.182 45.186 45.100 -0.160 0.000 0.676 743 G HN 0.406 nan 8.290 nan 0.000 0.528 744 E N -1.047 119.104 120.200 -0.082 0.000 2.212 744 E HA 0.508 4.857 4.350 -0.001 0.000 0.270 744 E C -0.294 176.198 176.600 -0.180 0.000 0.956 744 E CA -0.878 55.439 56.400 -0.138 0.000 0.825 744 E CB 0.907 30.538 29.700 -0.114 0.000 1.167 744 E HN 0.317 nan 8.360 nan 0.000 0.400 745 W N 1.296 122.495 121.300 -0.168 0.000 2.315 745 W HA 0.293 4.952 4.660 -0.001 0.000 0.316 745 W C -0.262 176.039 176.519 -0.364 0.000 1.211 745 W CA -0.192 57.093 57.345 -0.099 0.000 1.201 745 W CB 0.512 29.923 29.460 -0.082 0.000 1.184 745 W HN 0.396 nan 8.180 nan 0.000 0.544 746 Y N 0.638 121.169 120.300 0.385 0.000 2.581 746 Y HA 0.464 5.013 4.550 -0.001 0.000 0.345 746 Y C 0.390 176.483 175.900 0.321 0.000 1.036 746 Y CA -1.761 56.516 58.100 0.295 0.000 1.042 746 Y CB 1.447 40.035 38.460 0.213 0.000 1.289 746 Y HN 0.150 nan 8.280 nan 0.000 0.471 747 R N 1.341 122.091 120.500 0.417 0.000 2.543 747 R HA 0.683 5.022 4.340 -0.001 0.000 0.277 747 R C -0.618 175.849 176.300 0.280 0.000 1.074 747 R CA -0.101 56.184 56.100 0.308 0.000 1.076 747 R CB 0.535 30.986 30.300 0.252 0.000 0.993 747 R HN 0.743 nan 8.270 nan 0.000 0.459 748 A N 2.447 125.389 122.820 0.203 0.000 2.583 748 A HA 0.665 4.984 4.320 -0.001 0.000 0.289 748 A C -1.217 176.437 177.584 0.116 0.000 1.151 748 A CA -0.782 51.283 52.037 0.047 0.000 0.695 748 A CB 1.979 20.833 19.000 -0.242 0.000 1.290 748 A HN 0.692 nan 8.150 nan 0.000 0.419 749 R N 0.315 120.818 120.500 0.005 0.000 2.574 749 R HA 0.574 4.913 4.340 -0.001 0.000 0.288 749 R C -1.751 174.496 176.300 -0.088 0.000 1.004 749 R CA -0.496 55.506 56.100 -0.164 0.000 0.895 749 R CB 1.974 32.017 30.300 -0.428 0.000 1.191 749 R HN 0.570 nan 8.270 nan 0.000 0.444 750 V N 4.631 124.489 119.914 -0.093 0.000 2.521 750 V HA 0.036 4.156 4.120 -0.001 0.000 0.286 750 V C 0.889 176.948 176.094 -0.059 0.000 1.034 750 V CA 0.521 62.797 62.300 -0.040 0.000 1.045 750 V CB 1.308 33.120 31.823 -0.018 0.000 0.974 750 V HN 0.914 nan 8.190 nan 0.000 0.480 751 E N 3.086 123.277 120.200 -0.016 0.000 2.251 751 E HA 0.149 4.498 4.350 -0.001 0.000 0.194 751 E C 0.583 177.145 176.600 -0.062 0.000 0.964 751 E CA 0.268 56.641 56.400 -0.044 0.000 0.868 751 E CB 0.668 30.358 29.700 -0.018 0.000 0.828 751 E HN 0.599 nan 8.360 nan 0.000 0.481 752 K N 0.499 120.875 120.400 -0.040 0.000 2.557 752 K HA 0.303 4.623 4.320 -0.001 0.000 0.261 752 K C -1.876 174.710 176.600 -0.023 0.000 0.932 752 K CA -0.407 55.813 56.287 -0.111 0.000 0.829 752 K CB 2.351 34.645 32.500 -0.343 0.000 1.358 752 K HN -0.195 nan 8.250 nan 0.000 0.430 753 V N 4.371 124.268 119.914 -0.027 0.000 2.350 753 V HA 0.211 4.330 4.120 -0.001 0.000 0.285 753 V C 0.475 176.574 176.094 0.010 0.000 1.014 753 V CA -0.396 61.914 62.300 0.018 0.000 0.831 753 V CB 1.238 33.059 31.823 -0.003 0.000 1.000 753 V HN 0.917 nan 8.190 nan 0.000 0.433 754 E N 2.544 122.780 120.200 0.060 0.000 2.086 754 E HA 0.073 4.422 4.350 -0.001 0.000 0.190 754 E C 0.695 177.314 176.600 0.033 0.000 0.975 754 E CA 1.029 57.456 56.400 0.046 0.000 0.813 754 E CB 0.561 30.325 29.700 0.107 0.000 0.768 754 E HN 0.803 nan 8.360 nan 0.000 0.457 755 S N -1.633 114.090 115.700 0.038 0.000 2.636 755 S HA 0.185 4.655 4.470 -0.001 0.000 0.266 755 S C -2.683 171.928 174.600 0.019 0.000 1.147 755 S CA -1.095 57.118 58.200 0.021 0.000 0.815 755 S CB 1.306 64.519 63.200 0.022 0.000 1.119 755 S HN -0.283 nan 8.310 nan 0.000 0.470 756 P HA 0.164 nan 4.420 nan 0.000 0.222 756 P C 1.098 178.408 177.300 0.015 0.000 1.147 756 P CA 1.533 64.636 63.100 0.005 0.000 0.790 756 P CB -0.122 31.578 31.700 -0.000 0.000 0.780 757 A N -1.200 121.631 122.820 0.018 0.000 2.238 757 A HA 0.090 4.410 4.320 -0.001 0.000 0.210 757 A C 0.887 178.481 177.584 0.016 0.000 1.179 757 A CA 0.571 52.619 52.037 0.017 0.000 0.827 757 A CB -0.241 18.767 19.000 0.013 0.000 0.856 757 A HN 0.082 nan 8.150 nan 0.000 0.488 758 K N 0.628 121.046 120.400 0.030 0.000 2.752 758 K HA 0.489 4.808 4.320 -0.001 0.000 0.199 758 K C -1.524 175.134 176.600 0.097 0.000 1.069 758 K CA 0.055 56.365 56.287 0.038 0.000 1.033 758 K CB 1.093 33.631 32.500 0.063 0.000 1.229 758 K HN 0.260 nan 8.250 nan 0.000 0.572 759 I N 2.105 122.713 120.570 0.063 0.000 2.362 759 I HA 0.219 4.389 4.170 -0.001 0.000 0.289 759 I C -0.399 175.773 176.117 0.091 0.000 0.994 759 I CA -1.006 60.357 61.300 0.106 0.000 1.158 759 I CB 0.979 39.014 38.000 0.057 0.000 1.315 759 I HN 0.361 nan 8.210 nan 0.000 0.451 760 H N 5.174 124.244 119.070 -0.000 0.000 2.723 760 H HA 0.397 4.952 4.556 -0.001 0.000 0.294 760 H C -0.225 175.098 175.328 -0.008 0.000 1.079 760 H CA -0.358 55.693 56.048 0.005 0.000 1.411 760 H CB 0.931 30.696 29.762 0.005 0.000 1.439 760 H HN 0.368 nan 8.280 nan 0.000 0.474 761 V N 1.283 121.226 119.914 0.049 0.000 2.919 761 V HA 0.581 4.700 4.120 -0.001 0.000 0.316 761 V C -0.725 175.370 176.094 0.001 0.000 1.077 761 V CA -1.141 61.141 62.300 -0.029 0.000 0.977 761 V CB 2.067 33.782 31.823 -0.179 0.000 1.039 761 V HN 0.522 nan 8.190 nan 0.000 0.441 762 F N 2.942 122.782 119.950 -0.183 0.000 2.477 762 F HA 0.673 5.199 4.527 -0.001 0.000 0.335 762 F C -1.020 174.680 175.800 -0.166 0.000 1.130 762 F CA -1.212 56.711 58.000 -0.129 0.000 0.948 762 F CB 1.485 40.438 39.000 -0.078 0.000 1.154 762 F HN 0.578 nan 8.300 nan 0.000 0.439 763 Y N 7.759 127.710 120.300 -0.582 0.000 2.585 763 Y HA 0.169 4.719 4.550 -0.001 0.000 0.354 763 Y C 1.651 177.166 175.900 -0.641 0.000 1.024 763 Y CA -0.148 57.684 58.100 -0.448 0.000 1.321 763 Y CB 0.424 38.630 38.460 -0.425 0.000 1.151 763 Y HN 0.670 nan 8.280 nan 0.000 0.525 764 I N -1.713 118.763 120.570 -0.156 0.000 2.614 764 I HA -0.160 4.010 4.170 -0.001 0.000 0.258 764 I C 0.747 176.853 176.117 -0.018 0.000 1.189 764 I CA 1.412 62.693 61.300 -0.031 0.000 1.462 764 I CB 0.095 38.276 38.000 0.301 0.000 1.092 764 I HN 0.379 nan 8.210 nan 0.000 0.442 765 D N -0.381 120.028 120.400 0.015 0.000 2.349 765 D HA 0.056 4.695 4.640 -0.001 0.000 0.214 765 D C 1.083 177.106 176.300 -0.461 0.000 1.063 765 D CA 0.814 54.736 54.000 -0.130 0.000 0.847 765 D CB 0.402 41.158 40.800 -0.074 0.000 0.933 765 D HN 0.543 nan 8.370 nan 0.000 0.513 766 Y N -0.797 119.376 120.300 -0.212 0.000 2.652 766 Y HA 0.273 4.822 4.550 -0.001 0.000 0.274 766 Y C 1.967 177.616 175.900 -0.419 0.000 1.148 766 Y CA 0.258 58.200 58.100 -0.263 0.000 1.219 766 Y CB 0.940 39.157 38.460 -0.406 0.000 1.337 766 Y HN 0.011 nan 8.280 nan 0.000 0.490 767 G N 0.903 109.312 108.800 -0.652 0.000 2.194 767 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.236 767 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.236 767 G C -0.009 174.438 174.900 -0.755 0.000 0.987 767 G CA 0.095 44.416 45.100 -1.299 0.000 0.635 767 G HN 0.407 nan 8.290 nan 0.000 0.520 768 N N 0.237 118.697 118.700 -0.401 0.000 2.445 768 N HA 0.570 5.310 4.740 -0.001 0.000 0.264 768 N C -0.035 175.485 175.510 0.017 0.000 1.227 768 N CA -0.075 52.895 53.050 -0.135 0.000 0.963 768 N CB 0.931 39.333 38.487 -0.142 0.000 1.188 768 N HN 0.490 nan 8.380 nan 0.000 0.491 769 R N -0.677 119.903 120.500 0.134 0.000 2.807 769 R HA 0.454 4.794 4.340 -0.001 0.000 0.276 769 R C -0.849 175.557 176.300 0.176 0.000 0.979 769 R CA -0.697 55.510 56.100 0.178 0.000 0.928 769 R CB 1.885 32.303 30.300 0.197 0.000 1.191 769 R HN 0.720 nan 8.270 nan 0.000 0.471 770 E N 1.026 121.304 120.200 0.130 0.000 2.372 770 E HA 0.267 4.616 4.350 -0.001 0.000 0.279 770 E C -1.612 174.971 176.600 -0.028 0.000 0.946 770 E CA -0.659 55.804 56.400 0.106 0.000 0.769 770 E CB 2.508 32.373 29.700 0.276 0.000 1.230 770 E HN 0.205 nan 8.360 nan 0.000 0.442 771 V N 4.831 124.676 119.914 -0.115 0.000 2.350 771 V HA 0.435 4.555 4.120 -0.001 0.000 0.276 771 V C -0.165 175.868 176.094 -0.102 0.000 1.028 771 V CA -0.386 61.766 62.300 -0.246 0.000 0.860 771 V CB 0.610 32.162 31.823 -0.452 0.000 0.990 771 V HN 0.503 nan 8.190 nan 0.000 0.453 772 L N 7.171 128.361 121.223 -0.054 0.000 2.341 772 L HA 0.650 4.989 4.340 -0.001 0.000 0.267 772 L C -2.416 174.461 176.870 0.012 0.000 1.009 772 L CA -1.998 52.842 54.840 -0.000 0.000 0.819 772 L CB 3.215 45.297 42.059 0.039 0.000 1.323 772 L HN 0.380 nan 8.230 nan 0.000 0.425 773 P HA 0.105 nan 4.420 nan 0.000 0.276 773 P C 0.319 177.656 177.300 0.061 0.000 1.244 773 P CA -0.489 62.631 63.100 0.033 0.000 0.801 773 P CB 1.182 32.898 31.700 0.027 0.000 1.006 774 S N -0.068 115.667 115.700 0.059 0.000 2.440 774 S HA -0.165 4.304 4.470 -0.001 0.000 0.238 774 S C 1.547 176.228 174.600 0.134 0.000 1.010 774 S CA 1.909 60.160 58.200 0.085 0.000 0.972 774 S CB -2.005 61.219 63.200 0.040 0.000 0.774 774 S HN 0.662 nan 8.310 nan 0.000 0.501 775 T N -0.570 114.049 114.554 0.108 0.000 3.072 775 T HA 0.117 4.467 4.350 -0.001 0.000 0.266 775 T C 1.372 176.165 174.700 0.155 0.000 1.127 775 T CA 0.358 62.533 62.100 0.125 0.000 1.107 775 T CB -0.342 68.574 68.868 0.079 0.000 0.910 775 T HN 0.444 nan 8.240 nan 0.000 0.513 776 R N 0.241 120.827 120.500 0.143 0.000 2.552 776 R HA 0.491 4.830 4.340 -0.001 0.000 0.314 776 R C -0.400 176.066 176.300 0.277 0.000 1.041 776 R CA -0.143 56.021 56.100 0.106 0.000 1.076 776 R CB 0.254 30.564 30.300 0.018 0.000 1.290 776 R HN 0.377 nan 8.270 nan 0.000 0.563 777 L N -1.339 120.146 121.223 0.436 0.000 2.309 777 L HA 0.755 5.095 4.340 -0.001 0.000 0.261 777 L C 0.189 177.347 176.870 0.479 0.000 1.021 777 L CA -1.125 54.029 54.840 0.523 0.000 0.823 777 L CB 2.255 44.514 42.059 0.333 0.000 1.366 777 L HN 0.022 nan 8.230 nan 0.000 0.423 778 G N -0.650 108.310 108.800 0.266 0.000 2.682 778 G HA2 0.521 4.480 3.960 -0.001 0.000 0.290 778 G HA3 0.521 4.480 3.960 -0.001 0.000 0.290 778 G C -1.292 173.440 174.900 -0.280 0.000 1.425 778 G CA -0.433 44.602 45.100 -0.108 0.000 0.807 778 G HN 0.349 nan 8.290 nan 0.000 0.482 779 T N 0.431 114.583 114.554 -0.671 0.000 2.919 779 T HA 0.308 4.657 4.350 -0.001 0.000 0.302 779 T C -0.096 174.448 174.700 -0.259 0.000 1.031 779 T CA 0.157 61.850 62.100 -0.678 0.000 1.127 779 T CB 1.204 69.675 68.868 -0.663 0.000 0.952 779 T HN 0.417 nan 8.240 nan 0.000 0.540 780 L N 3.694 124.858 121.223 -0.099 0.000 2.259 780 L HA 0.411 4.750 4.340 -0.001 0.000 0.288 780 L C 0.534 177.411 176.870 0.012 0.000 1.051 780 L CA -0.058 54.795 54.840 0.023 0.000 0.824 780 L CB 0.713 42.842 42.059 0.118 0.000 1.206 780 L HN 0.673 nan 8.230 nan 0.000 0.429 781 S N 5.839 121.568 115.700 0.047 0.000 2.568 781 S HA 0.220 4.690 4.470 -0.001 0.000 0.282 781 S C -1.495 173.033 174.600 -0.120 0.000 1.338 781 S CA -0.621 57.549 58.200 -0.051 0.000 1.045 781 S CB 0.724 63.887 63.200 -0.062 0.000 0.873 781 S HN 0.650 nan 8.310 nan 0.000 0.516 782 P HA 0.043 nan 4.420 nan 0.000 0.225 782 P C 1.051 178.182 177.300 -0.282 0.000 1.148 782 P CA 1.115 64.111 63.100 -0.173 0.000 0.779 782 P CB -0.131 31.486 31.700 -0.139 0.000 0.780 783 A N -1.419 121.100 122.820 -0.503 0.000 2.125 783 A HA -0.095 4.224 4.320 -0.001 0.000 0.219 783 A C 0.975 178.060 177.584 -0.831 0.000 1.156 783 A CA 1.177 52.754 52.037 -0.768 0.000 0.671 783 A CB -1.254 17.079 19.000 -1.111 0.000 0.794 783 A HN 0.176 nan 8.150 nan 0.000 0.459 784 F N -0.214 119.690 119.950 -0.077 0.000 2.764 784 F HA 0.222 4.748 4.527 -0.001 0.000 0.310 784 F C 1.213 176.963 175.800 -0.083 0.000 1.124 784 F CA -0.467 57.493 58.000 -0.066 0.000 1.252 784 F CB -0.494 38.473 39.000 -0.055 0.000 1.010 784 F HN 0.133 nan 8.300 nan 0.000 0.518 785 S N -0.436 115.239 115.700 -0.042 0.000 2.617 785 S HA 0.100 4.570 4.470 -0.001 0.000 0.259 785 S C 1.578 176.082 174.600 -0.160 0.000 1.301 785 S CA 0.243 58.364 58.200 -0.132 0.000 0.984 785 S CB 0.822 63.922 63.200 -0.166 0.000 0.954 785 S HN 0.331 nan 8.310 nan 0.000 0.572 786 T N -1.383 112.984 114.554 -0.312 0.000 3.072 786 T HA 0.063 4.413 4.350 -0.001 0.000 0.266 786 T C 1.488 176.101 174.700 -0.145 0.000 1.127 786 T CA 0.371 62.326 62.100 -0.242 0.000 1.107 786 T CB -0.387 68.259 68.868 -0.369 0.000 0.910 786 T HN 0.654 nan 8.240 nan 0.000 0.513 787 R N 0.387 120.802 120.500 -0.141 0.000 2.193 787 R HA 0.158 4.497 4.340 -0.001 0.000 0.213 787 R C 2.175 178.435 176.300 -0.067 0.000 1.055 787 R CA 0.581 56.629 56.100 -0.087 0.000 0.995 787 R CB -0.322 29.930 30.300 -0.082 0.000 0.893 787 R HN 0.322 nan 8.270 nan 0.000 0.459 788 V N 0.845 120.716 119.914 -0.071 0.000 2.331 788 V HA -0.024 4.095 4.120 -0.001 0.000 0.242 788 V C 0.560 176.641 176.094 -0.021 0.000 1.034 788 V CA 0.960 63.230 62.300 -0.049 0.000 1.027 788 V CB -0.026 31.762 31.823 -0.059 0.000 0.667 788 V HN 0.104 nan 8.190 nan 0.000 0.457 789 L N 1.004 122.219 121.223 -0.014 0.000 2.439 789 L HA 0.602 4.942 4.340 -0.001 0.000 0.270 789 L C -2.829 174.037 176.870 -0.007 0.000 0.972 789 L CA -1.993 52.849 54.840 0.002 0.000 0.836 789 L CB 1.847 43.923 42.059 0.028 0.000 1.255 789 L HN -0.038 nan 8.230 nan 0.000 0.404 790 P HA 0.163 nan 4.420 nan 0.000 0.269 790 P C -0.849 176.470 177.300 0.032 0.000 1.217 790 P CA -0.197 62.907 63.100 0.007 0.000 0.783 790 P CB 0.457 32.168 31.700 0.018 0.000 0.898 791 A N 2.646 125.504 122.820 0.063 0.000 2.584 791 A HA -0.081 4.239 4.320 -0.001 0.000 0.239 791 A C 1.188 178.818 177.584 0.077 0.000 1.043 791 A CA 0.418 52.520 52.037 0.108 0.000 0.756 791 A CB -0.256 18.863 19.000 0.198 0.000 0.963 791 A HN 0.501 nan 8.150 nan 0.000 0.511 792 Q N 0.731 120.556 119.800 0.042 0.000 2.424 792 Q HA 0.134 4.473 4.340 -0.001 0.000 0.204 792 Q C 0.736 176.751 176.000 0.025 0.000 0.933 792 Q CA 0.991 56.800 55.803 0.011 0.000 0.929 792 Q CB 0.040 28.749 28.738 -0.048 0.000 1.037 792 Q HN 0.841 nan 8.270 nan 0.000 0.511 793 A N 1.103 123.953 122.820 0.049 0.000 2.290 793 A HA 0.521 4.841 4.320 -0.001 0.000 0.310 793 A C -0.315 177.412 177.584 0.238 0.000 1.202 793 A CA -0.131 51.989 52.037 0.138 0.000 0.837 793 A CB 0.685 19.734 19.000 0.081 0.000 1.139 793 A HN -0.022 nan 8.150 nan 0.000 0.509 794 T N 2.139 116.802 114.554 0.182 0.000 2.807 794 T HA 0.355 4.704 4.350 -0.001 0.000 0.279 794 T C -0.306 174.184 174.700 -0.350 0.000 0.993 794 T CA -0.399 61.661 62.100 -0.067 0.000 0.970 794 T CB 1.304 70.068 68.868 -0.173 0.000 0.950 794 T HN 0.749 nan 8.240 nan 0.000 0.441 795 E N 2.205 122.029 120.200 -0.626 0.000 2.289 795 E HA 0.377 4.727 4.350 -0.001 0.000 0.278 795 E C -1.289 174.655 176.600 -1.094 0.000 1.032 795 E CA -0.337 55.474 56.400 -0.982 0.000 0.854 795 E CB 0.570 29.750 29.700 -0.866 0.000 1.046 795 E HN 0.542 nan 8.360 nan 0.000 0.409 796 Y N 0.776 120.507 120.300 -0.949 0.000 2.609 796 Y HA 0.617 5.166 4.550 -0.001 0.000 0.342 796 Y C -0.073 174.976 175.900 -1.419 0.000 1.058 796 Y CA -0.792 56.661 58.100 -1.078 0.000 1.055 796 Y CB 2.092 39.875 38.460 -1.127 0.000 1.292 796 Y HN 0.583 nan 8.280 nan 0.000 0.476 797 A N 0.809 123.023 122.820 -1.010 0.000 2.380 797 A HA 0.763 5.082 4.320 -0.001 0.000 0.315 797 A C -1.655 175.493 177.584 -0.727 0.000 1.101 797 A CA -0.661 50.738 52.037 -1.063 0.000 0.771 797 A CB 0.482 18.699 19.000 -1.305 0.000 1.287 797 A HN 0.521 nan 8.150 nan 0.000 0.436 798 F N 1.331 121.113 119.950 -0.280 0.000 2.504 798 F HA 0.421 4.948 4.527 -0.000 0.000 0.369 798 F C 1.234 176.829 175.800 -0.342 0.000 1.082 798 F CA 0.631 58.542 58.000 -0.148 0.000 1.216 798 F CB 0.769 39.776 39.000 0.011 0.000 1.108 798 F HN 0.663 nan 8.300 nan 0.000 0.554 799 A N 3.653 126.340 122.820 -0.222 0.000 2.407 799 A HA 0.484 4.803 4.320 -0.001 0.000 0.248 799 A C -0.068 177.223 177.584 -0.489 0.000 1.082 799 A CA -0.366 51.302 52.037 -0.614 0.000 0.785 799 A CB -0.413 17.747 19.000 -1.400 0.000 1.020 799 A HN 0.849 nan 8.150 nan 0.000 0.489 800 F N -1.887 118.090 119.950 0.044 0.000 2.840 800 F HA -0.212 4.314 4.527 -0.001 0.000 0.310 800 F C 0.272 176.136 175.800 0.106 0.000 0.688 800 F CA 0.780 58.732 58.000 -0.081 0.000 1.286 800 F CB -2.699 35.985 39.000 -0.527 0.000 1.612 800 F HN 0.754 nan 8.300 nan 0.000 0.335 801 I N -1.783 118.947 120.570 0.266 0.000 2.785 801 I HA 0.697 4.866 4.170 -0.001 0.000 0.302 801 I C -0.215 176.015 176.117 0.187 0.000 1.069 801 I CA -1.023 60.421 61.300 0.239 0.000 1.045 801 I CB 2.096 40.210 38.000 0.190 0.000 1.236 801 I HN 0.001 nan 8.210 nan 0.000 0.429 802 Q N 3.468 123.364 119.800 0.160 0.000 2.271 802 Q HA 0.511 4.850 4.340 -0.001 0.000 0.258 802 Q C -0.976 175.087 176.000 0.106 0.000 0.936 802 Q CA -0.998 54.885 55.803 0.133 0.000 0.909 802 Q CB 2.761 31.570 28.738 0.118 0.000 1.253 802 Q HN 0.583 nan 8.270 nan 0.000 0.440 803 V N 4.422 124.401 119.914 0.108 0.000 2.508 803 V HA 0.142 4.261 4.120 -0.001 0.000 0.281 803 V C -2.004 174.123 176.094 0.054 0.000 1.041 803 V CA -1.532 60.823 62.300 0.093 0.000 1.016 803 V CB 0.306 32.197 31.823 0.114 0.000 0.984 803 V HN 0.673 nan 8.190 nan 0.000 0.478 804 P HA 0.180 nan 4.420 nan 0.000 0.262 804 P C 0.662 177.965 177.300 0.006 0.000 1.182 804 P CA 0.550 63.647 63.100 -0.006 0.000 0.761 804 P CB 0.588 32.270 31.700 -0.031 0.000 0.795 805 Q N 2.178 121.980 119.800 0.003 0.000 2.245 805 Q HA -0.070 4.270 4.340 -0.001 0.000 0.201 805 Q C 0.815 176.817 176.000 0.002 0.000 0.955 805 Q CA 1.316 57.124 55.803 0.009 0.000 0.870 805 Q CB -0.919 27.826 28.738 0.013 0.000 0.945 805 Q HN 0.653 nan 8.270 nan 0.000 0.461 806 D N -0.287 120.108 120.400 -0.008 0.000 2.389 806 D HA 0.099 4.739 4.640 -0.001 0.000 0.247 806 D C 0.051 176.348 176.300 -0.005 0.000 1.128 806 D CA -0.118 53.877 54.000 -0.008 0.000 0.884 806 D CB 0.924 41.714 40.800 -0.017 0.000 1.194 806 D HN 0.180 nan 8.370 nan 0.000 0.441 807 D N 2.168 122.569 120.400 0.001 0.000 2.097 807 D HA -0.129 4.511 4.640 -0.001 0.000 0.197 807 D C 1.044 177.346 176.300 0.004 0.000 0.984 807 D CA 0.981 54.984 54.000 0.005 0.000 0.826 807 D CB 0.059 40.863 40.800 0.007 0.000 0.973 807 D HN 0.499 nan 8.370 nan 0.000 0.460 808 D N 0.196 120.597 120.400 0.002 0.000 2.149 808 D HA -0.032 4.607 4.640 -0.001 0.000 0.201 808 D C 1.965 178.260 176.300 -0.008 0.000 0.972 808 D CA 0.892 54.892 54.000 0.001 0.000 0.835 808 D CB -0.134 40.669 40.800 0.005 0.000 0.966 808 D HN 0.113 nan 8.370 nan 0.000 0.476 809 A N 1.160 123.968 122.820 -0.019 0.000 1.877 809 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 809 A C 2.213 179.780 177.584 -0.028 0.000 1.186 809 A CA 1.500 53.513 52.037 -0.041 0.000 0.620 809 A CB -0.519 18.442 19.000 -0.065 0.000 0.822 809 A HN 0.098 nan 8.150 nan 0.000 0.443 810 R N -0.841 119.652 120.500 -0.011 0.000 2.081 810 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 810 R C 2.166 178.477 176.300 0.017 0.000 1.131 810 R CA 2.014 58.118 56.100 0.008 0.000 0.960 810 R CB -0.534 29.776 30.300 0.017 0.000 0.856 810 R HN 0.532 nan 8.270 nan 0.000 0.436 811 T N 0.971 115.533 114.554 0.013 0.000 2.746 811 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 811 T C 1.094 175.802 174.700 0.013 0.000 1.039 811 T CA 1.529 63.640 62.100 0.018 0.000 1.142 811 T CB -0.350 68.527 68.868 0.015 0.000 0.866 811 T HN 0.316 nan 8.240 nan 0.000 0.444 812 D N 1.394 121.794 120.400 -0.001 0.000 2.123 812 D HA -0.062 4.577 4.640 -0.001 0.000 0.196 812 D C 2.354 178.651 176.300 -0.006 0.000 0.992 812 D CA 1.369 55.364 54.000 -0.009 0.000 0.833 812 D CB -0.481 40.303 40.800 -0.026 0.000 0.954 812 D HN 0.429 nan 8.370 nan 0.000 0.455 813 A N 0.558 123.375 122.820 -0.006 0.000 1.873 813 A HA -0.115 4.204 4.320 -0.001 0.000 0.215 813 A C 2.576 180.179 177.584 0.031 0.000 1.186 813 A CA 1.205 53.241 52.037 -0.001 0.000 0.616 813 A CB -0.783 18.216 19.000 -0.001 0.000 0.823 813 A HN 0.135 nan 8.150 nan 0.000 0.442 814 V N 0.932 120.877 119.914 0.052 0.000 2.287 814 V HA -0.286 3.833 4.120 -0.001 0.000 0.248 814 V C 2.207 178.337 176.094 0.060 0.000 1.053 814 V CA 2.431 64.777 62.300 0.078 0.000 1.027 814 V CB -0.921 30.949 31.823 0.079 0.000 0.646 814 V HN 0.514 nan 8.190 nan 0.000 0.447 815 D N -0.340 120.083 120.400 0.039 0.000 2.123 815 D HA -0.164 4.476 4.640 -0.001 0.000 0.196 815 D C 2.395 178.711 176.300 0.027 0.000 0.992 815 D CA 1.768 55.786 54.000 0.030 0.000 0.833 815 D CB -0.412 40.399 40.800 0.018 0.000 0.954 815 D HN 0.427 nan 8.370 nan 0.000 0.455 816 S N -0.239 115.473 115.700 0.020 0.000 2.356 816 S HA -0.128 4.341 4.470 -0.001 0.000 0.223 816 S C 2.112 176.731 174.600 0.032 0.000 1.032 816 S CA 1.057 59.267 58.200 0.016 0.000 1.005 816 S CB -0.253 62.946 63.200 -0.003 0.000 0.867 816 S HN 0.063 nan 8.310 nan 0.000 0.449 817 V N 1.450 121.389 119.914 0.040 0.000 2.427 817 V HA -0.097 4.023 4.120 -0.001 0.000 0.248 817 V C 2.475 178.600 176.094 0.052 0.000 1.051 817 V CA 1.603 63.938 62.300 0.058 0.000 1.048 817 V CB -0.690 31.205 31.823 0.120 0.000 0.666 817 V HN 0.406 nan 8.190 nan 0.000 0.456 818 V N 0.266 120.212 119.914 0.053 0.000 2.261 818 V HA -0.289 3.831 4.120 -0.001 0.000 0.246 818 V C 2.623 178.737 176.094 0.034 0.000 1.047 818 V CA 2.282 64.608 62.300 0.042 0.000 1.015 818 V CB -0.805 31.046 31.823 0.046 0.000 0.642 818 V HN 0.492 nan 8.190 nan 0.000 0.446 819 R N -0.030 120.490 120.500 0.033 0.000 2.103 819 R HA -0.197 4.142 4.340 -0.001 0.000 0.242 819 R C 2.012 178.337 176.300 0.041 0.000 1.142 819 R CA 1.906 58.023 56.100 0.028 0.000 0.960 819 R CB -0.502 29.810 30.300 0.020 0.000 0.858 819 R HN 0.523 nan 8.270 nan 0.000 0.439 820 D N 0.046 120.488 120.400 0.071 0.000 2.183 820 D HA -0.020 4.620 4.640 -0.001 0.000 0.205 820 D C 1.835 178.243 176.300 0.180 0.000 0.962 820 D CA 1.149 55.237 54.000 0.147 0.000 0.849 820 D CB 0.299 41.252 40.800 0.256 0.000 0.978 820 D HN 0.413 nan 8.370 nan 0.000 0.488 821 I N -2.723 117.892 120.570 0.076 0.000 4.592 821 I HA 0.210 4.380 4.170 -0.001 0.000 0.329 821 I C 0.504 176.567 176.117 -0.091 0.000 1.309 821 I CA -0.360 60.938 61.300 -0.004 0.000 1.243 821 I CB 0.320 38.252 38.000 -0.112 0.000 1.241 821 I HN -0.315 nan 8.210 nan 0.000 0.434 822 Q N 3.033 122.798 119.800 -0.057 0.000 2.274 822 Q HA 0.054 4.393 4.340 -0.001 0.000 0.280 822 Q C -0.367 175.564 176.000 -0.114 0.000 1.047 822 Q CA 0.843 56.598 55.803 -0.079 0.000 0.907 822 Q CB 0.047 28.779 28.738 -0.009 0.000 1.171 822 Q HN 0.580 nan 8.270 nan 0.000 0.381 823 N N 1.403 119.943 118.700 -0.267 0.000 2.783 823 N HA -0.184 4.555 4.740 -0.001 0.000 0.247 823 N C -1.441 173.905 175.510 -0.273 0.000 1.089 823 N CA 0.929 53.802 53.050 -0.295 0.000 0.690 823 N CB -1.034 37.498 38.487 0.075 0.000 0.991 823 N HN 0.735 nan 8.380 nan 0.000 0.552 824 T N -3.800 110.436 114.554 -0.530 0.000 2.883 824 T HA 0.438 4.787 4.350 -0.001 0.000 0.301 824 T C -0.560 174.019 174.700 -0.202 0.000 1.158 824 T CA -0.930 61.083 62.100 -0.144 0.000 1.007 824 T CB 2.358 71.222 68.868 -0.008 0.000 1.186 824 T HN 0.161 nan 8.240 nan 0.000 0.499 825 Q N 0.091 119.992 119.800 0.168 0.000 2.288 825 Q HA 0.563 4.902 4.340 -0.001 0.000 0.254 825 Q C -1.104 174.945 176.000 0.082 0.000 0.932 825 Q CA -0.488 55.434 55.803 0.198 0.000 0.902 825 Q CB 0.501 29.393 28.738 0.256 0.000 1.203 825 Q HN 0.854 nan 8.270 nan 0.000 0.415 826 C N 2.555 121.883 119.300 0.047 0.000 3.213 826 C HA 0.595 5.054 4.460 -0.001 0.000 0.319 826 C C -0.932 174.081 174.990 0.039 0.000 1.386 826 C CA -0.880 58.143 59.018 0.010 0.000 1.494 826 C CB 1.417 29.106 27.740 -0.086 0.000 1.905 826 C HN 0.803 nan 8.230 nan 0.000 0.456 827 L N 1.868 123.119 121.223 0.045 0.000 2.325 827 L HA 0.725 5.065 4.340 -0.001 0.000 0.278 827 L C -0.549 176.433 176.870 0.188 0.000 1.023 827 L CA -0.337 54.581 54.840 0.129 0.000 0.811 827 L CB 1.183 43.328 42.059 0.143 0.000 1.249 827 L HN 0.493 nan 8.230 nan 0.000 0.431 828 L N 3.046 124.352 121.223 0.137 0.000 2.386 828 L HA 0.573 4.912 4.340 -0.001 0.000 0.271 828 L C -1.151 175.594 176.870 -0.208 0.000 0.993 828 L CA -0.383 54.441 54.840 -0.026 0.000 0.819 828 L CB 2.047 43.999 42.059 -0.178 0.000 1.294 828 L HN 0.594 nan 8.230 nan 0.000 0.414 829 N N 3.154 121.606 118.700 -0.413 0.000 2.399 829 N HA 0.383 5.122 4.740 -0.001 0.000 0.284 829 N C -1.409 173.891 175.510 -0.351 0.000 1.025 829 N CA -0.422 52.263 53.050 -0.608 0.000 0.885 829 N CB 2.104 39.820 38.487 -1.284 0.000 1.339 829 N HN 0.326 nan 8.380 nan 0.000 0.487 830 V N 3.920 123.682 119.914 -0.254 0.000 2.479 830 V HA 0.098 4.217 4.120 -0.001 0.000 0.281 830 V C 1.152 177.196 176.094 -0.083 0.000 1.031 830 V CA 0.100 62.299 62.300 -0.168 0.000 1.038 830 V CB 0.959 32.730 31.823 -0.087 0.000 0.981 830 V HN 0.729 nan 8.190 nan 0.000 0.478 831 E N 3.463 123.611 120.200 -0.087 0.000 2.079 831 E HA 0.087 4.436 4.350 -0.001 0.000 0.191 831 E C 0.296 177.087 176.600 0.319 0.000 0.961 831 E CA 0.914 57.371 56.400 0.096 0.000 0.823 831 E CB 0.268 29.875 29.700 -0.154 0.000 0.789 831 E HN 1.038 nan 8.360 nan 0.000 0.459 832 H N -2.420 116.699 119.070 0.081 0.000 3.046 832 H HA 0.498 5.053 4.556 -0.001 0.000 0.361 832 H C -0.639 174.702 175.328 0.021 0.000 1.235 832 H CA -0.830 55.286 56.048 0.114 0.000 1.146 832 H CB 0.404 30.289 29.762 0.205 0.000 1.859 832 H HN -0.197 nan 8.280 nan 0.000 0.548 833 L N 1.945 123.225 121.223 0.095 0.000 2.453 833 L HA 0.437 4.776 4.340 -0.001 0.000 0.261 833 L C 0.567 177.475 176.870 0.062 0.000 1.179 833 L CA -0.199 54.654 54.840 0.023 0.000 0.813 833 L CB 1.088 43.169 42.059 0.036 0.000 1.110 833 L HN 0.958 nan 8.230 nan 0.000 0.466 834 S N 0.474 116.159 115.700 -0.026 0.000 2.855 834 S HA 0.598 5.068 4.470 -0.001 0.000 0.308 834 S C 0.585 175.176 174.600 -0.014 0.000 1.077 834 S CA -0.116 58.063 58.200 -0.035 0.000 0.896 834 S CB 1.306 64.399 63.200 -0.179 0.000 1.339 834 S HN 0.586 nan 8.310 nan 0.000 0.602 835 A N -0.291 122.522 122.820 -0.012 0.000 2.167 835 A HA 0.499 4.818 4.320 -0.001 0.000 0.214 835 A C 1.210 178.791 177.584 -0.004 0.000 1.151 835 A CA 1.080 53.115 52.037 -0.003 0.000 0.735 835 A CB -1.281 17.720 19.000 0.002 0.000 0.802 835 A HN 1.053 nan 8.150 nan 0.000 0.467 836 G N -1.229 107.571 108.800 0.000 0.000 3.341 836 G HA2 0.371 4.331 3.960 -0.001 0.000 0.177 836 G HA3 0.371 4.331 3.960 -0.001 0.000 0.177 836 G C 0.355 175.232 174.900 -0.039 0.000 1.236 836 G CA 0.265 45.364 45.100 -0.002 0.000 0.888 836 G HN 0.805 nan 8.290 nan 0.000 0.644 837 C N 0.256 119.515 119.300 -0.069 0.000 2.604 837 C HA 0.629 5.088 4.460 -0.001 0.000 0.396 837 C C -2.334 172.593 174.990 -0.106 0.000 1.282 837 C CA -2.032 56.881 59.018 -0.175 0.000 2.292 837 C CB 1.005 28.546 27.740 -0.333 0.000 2.633 837 C HN 0.357 nan 8.230 nan 0.000 0.620 838 P HA 0.144 nan 4.420 nan 0.000 0.269 838 P C -0.413 176.862 177.300 -0.042 0.000 1.209 838 P CA 0.521 63.604 63.100 -0.029 0.000 0.776 838 P CB 0.165 31.915 31.700 0.084 0.000 0.876 839 H N 0.082 118.882 119.070 -0.450 0.000 2.489 839 H HA 0.414 4.970 4.556 -0.001 0.000 0.322 839 H C 0.098 175.130 175.328 -0.493 0.000 1.091 839 H CA -0.913 54.798 56.048 -0.562 0.000 1.291 839 H CB 1.271 30.495 29.762 -0.896 0.000 1.436 839 H HN 0.221 nan 8.280 nan 0.000 0.480 840 V N 0.615 120.333 119.914 -0.328 0.000 3.102 840 V HA 0.573 4.693 4.120 -0.001 0.000 0.312 840 V C 0.109 176.111 176.094 -0.154 0.000 1.135 840 V CA -0.971 61.166 62.300 -0.272 0.000 1.022 840 V CB 1.890 33.515 31.823 -0.331 0.000 1.056 840 V HN 0.826 nan 8.190 nan 0.000 0.436 841 T N 1.100 115.613 114.554 -0.069 0.000 2.895 841 T HA 0.794 5.143 4.350 -0.001 0.000 0.283 841 T C -0.494 174.298 174.700 0.154 0.000 1.014 841 T CA -0.662 61.520 62.100 0.136 0.000 1.037 841 T CB 1.363 70.391 68.868 0.267 0.000 1.006 841 T HN 0.765 nan 8.240 nan 0.000 0.468 842 L N 1.705 123.030 121.223 0.170 0.000 2.334 842 L HA 0.545 4.884 4.340 -0.001 0.000 0.273 842 L C 0.084 176.945 176.870 -0.015 0.000 1.013 842 L CA -0.980 53.888 54.840 0.047 0.000 0.816 842 L CB 1.992 43.973 42.059 -0.130 0.000 1.278 842 L HN 0.647 nan 8.230 nan 0.000 0.431 843 Q N 1.522 121.288 119.800 -0.055 0.000 2.353 843 Q HA 0.470 4.810 4.340 -0.001 0.000 0.268 843 Q C -1.248 174.648 176.000 -0.173 0.000 1.045 843 Q CA -0.863 54.846 55.803 -0.157 0.000 0.811 843 Q CB 2.709 31.330 28.738 -0.195 0.000 1.305 843 Q HN 0.295 nan 8.270 nan 0.000 0.447 844 F N 0.772 120.706 119.950 -0.026 0.000 2.602 844 F HA -0.038 4.489 4.527 -0.001 0.000 0.367 844 F C 1.375 177.159 175.800 -0.026 0.000 1.126 844 F CA 0.488 58.472 58.000 -0.027 0.000 1.321 844 F CB 0.414 39.397 39.000 -0.029 0.000 1.094 844 F HN 0.772 nan 8.300 nan 0.000 0.594 845 A N 2.131 125.062 122.820 0.184 0.000 1.933 845 A HA -0.075 4.244 4.320 -0.001 0.000 0.218 845 A C 1.890 179.526 177.584 0.087 0.000 1.175 845 A CA 1.950 54.050 52.037 0.105 0.000 0.628 845 A CB -1.570 17.489 19.000 0.098 0.000 0.814 845 A HN 0.870 nan 8.150 nan 0.000 0.444 846 D N -0.464 119.993 120.400 0.094 0.000 2.128 846 D HA -0.028 4.612 4.640 -0.001 0.000 0.213 846 D C 2.307 178.628 176.300 0.034 0.000 0.983 846 D CA 1.945 55.969 54.000 0.040 0.000 0.889 846 D CB -1.006 39.794 40.800 -0.001 0.000 1.018 846 D HN 0.751 nan 8.370 nan 0.000 0.448 847 S N -1.140 114.574 115.700 0.023 0.000 2.507 847 S HA -0.056 4.413 4.470 -0.001 0.000 0.235 847 S C 1.460 176.102 174.600 0.070 0.000 0.988 847 S CA 1.620 59.827 58.200 0.013 0.000 0.944 847 S CB 0.020 63.177 63.200 -0.072 0.000 0.762 847 S HN 0.449 nan 8.310 nan 0.000 0.526 848 K N -0.156 120.311 120.400 0.110 0.000 3.529 848 K HA -0.120 4.199 4.320 -0.001 0.000 0.313 848 K C 0.562 177.201 176.600 0.064 0.000 1.316 848 K CA 0.848 57.164 56.287 0.048 0.000 0.988 848 K CB -2.164 30.330 32.500 -0.009 0.000 1.252 848 K HN 0.681 nan 8.250 nan 0.000 0.438 849 G N 1.664 110.586 108.800 0.203 0.000 2.441 849 G HA2 0.092 4.051 3.960 -0.001 0.000 0.243 849 G HA3 0.092 4.051 3.960 -0.001 0.000 0.243 849 G C -0.284 174.679 174.900 0.105 0.000 1.281 849 G CA -0.136 45.087 45.100 0.205 0.000 0.854 849 G HN 0.184 nan 8.290 nan 0.000 0.560 850 D N 1.614 122.043 120.400 0.048 0.000 2.382 850 D HA 0.017 4.656 4.640 -0.001 0.000 0.259 850 D C 1.500 177.750 176.300 -0.084 0.000 1.224 850 D CA -0.392 53.616 54.000 0.013 0.000 0.894 850 D CB 1.452 42.317 40.800 0.107 0.000 1.127 850 D HN -0.029 nan 8.370 nan 0.000 0.487 851 V N 4.540 124.315 119.914 -0.232 0.000 2.307 851 V HA -0.087 4.032 4.120 -0.001 0.000 0.245 851 V C 2.426 178.320 176.094 -0.334 0.000 1.045 851 V CA 2.006 64.088 62.300 -0.363 0.000 1.024 851 V CB -0.699 30.840 31.823 -0.474 0.000 0.651 851 V HN 0.742 nan 8.190 nan 0.000 0.449 852 G N -0.087 108.512 108.800 -0.335 0.000 2.418 852 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.217 852 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.217 852 G C 1.592 176.296 174.900 -0.326 0.000 1.158 852 G CA 1.052 45.862 45.100 -0.482 0.000 0.771 852 G HN 0.422 nan 8.290 nan 0.000 0.545 853 L N 1.702 122.718 121.223 -0.345 0.000 2.042 853 L HA 0.090 4.429 4.340 -0.001 0.000 0.210 853 L C 2.794 179.471 176.870 -0.322 0.000 1.076 853 L CA 2.313 56.779 54.840 -0.624 0.000 0.749 853 L CB -0.974 40.787 42.059 -0.497 0.000 0.893 853 L HN 0.170 nan 8.230 nan 0.000 0.432 854 G N -0.406 108.285 108.800 -0.182 0.000 2.469 854 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.219 854 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.219 854 G C 1.592 176.428 174.900 -0.107 0.000 1.150 854 G CA 1.238 46.287 45.100 -0.086 0.000 0.763 854 G HN 0.461 nan 8.290 nan 0.000 0.561 855 L N 0.094 121.215 121.223 -0.171 0.000 2.056 855 L HA -0.071 4.268 4.340 -0.001 0.000 0.207 855 L C 2.994 179.805 176.870 -0.099 0.000 1.078 855 L CA 0.406 55.156 54.840 -0.150 0.000 0.749 855 L CB -0.529 41.389 42.059 -0.237 0.000 0.901 855 L HN 0.097 nan 8.230 nan 0.000 0.433 856 V N 0.216 120.053 119.914 -0.129 0.000 2.295 856 V HA -0.292 3.828 4.120 -0.001 0.000 0.246 856 V C 2.570 178.662 176.094 -0.003 0.000 1.049 856 V CA 2.016 64.287 62.300 -0.049 0.000 1.024 856 V CB -0.491 31.252 31.823 -0.134 0.000 0.648 856 V HN 0.388 nan 8.190 nan 0.000 0.447 857 K N 0.819 121.180 120.400 -0.064 0.000 2.097 857 K HA -0.225 4.094 4.320 -0.001 0.000 0.206 857 K C 1.947 178.553 176.600 0.010 0.000 1.049 857 K CA 1.799 58.067 56.287 -0.031 0.000 0.933 857 K CB -0.275 32.190 32.500 -0.058 0.000 0.717 857 K HN 0.373 nan 8.250 nan 0.000 0.442 858 E N -0.532 119.667 120.200 -0.001 0.000 2.511 858 E HA 0.050 4.400 4.350 -0.001 0.000 0.196 858 E C 0.623 177.246 176.600 0.037 0.000 1.066 858 E CA 0.851 57.255 56.400 0.008 0.000 0.871 858 E CB -0.158 29.531 29.700 -0.017 0.000 0.863 858 E HN 0.459 nan 8.360 nan 0.000 0.520 859 G N 0.276 109.131 108.800 0.093 0.000 2.160 859 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.251 859 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.251 859 G C 0.737 175.589 174.900 -0.080 0.000 1.008 859 G CA 0.621 45.803 45.100 0.137 0.000 0.724 859 G HN 0.374 nan 8.290 nan 0.000 0.514 860 L N -0.815 120.373 121.223 -0.059 0.000 2.341 860 L HA 0.330 4.669 4.340 -0.001 0.000 0.214 860 L C 1.413 178.221 176.870 -0.102 0.000 1.115 860 L CA 1.180 55.963 54.840 -0.095 0.000 0.820 860 L CB 0.177 42.195 42.059 -0.067 0.000 0.944 860 L HN 0.524 nan 8.230 nan 0.000 0.452 861 V N -4.294 115.581 119.914 -0.064 0.000 3.114 861 V HA 0.482 4.602 4.120 -0.001 0.000 0.308 861 V C -0.456 175.669 176.094 0.052 0.000 1.168 861 V CA -1.071 61.214 62.300 -0.026 0.000 1.015 861 V CB 2.146 33.968 31.823 -0.002 0.000 1.050 861 V HN -0.039 nan 8.190 nan 0.000 0.433 862 M N 1.838 121.490 119.600 0.087 0.000 2.368 862 M HA 0.591 5.070 4.480 -0.001 0.000 0.311 862 M C -0.411 176.020 176.300 0.219 0.000 1.168 862 M CA -0.839 54.592 55.300 0.220 0.000 1.044 862 M CB 1.820 34.547 32.600 0.212 0.000 1.506 862 M HN 0.587 nan 8.290 nan 0.000 0.475 863 V N 1.115 121.180 119.914 0.251 0.000 2.583 863 V HA 0.079 4.198 4.120 -0.001 0.000 0.287 863 V C 0.201 176.416 176.094 0.203 0.000 1.051 863 V CA -0.363 62.089 62.300 0.253 0.000 1.010 863 V CB 1.000 32.968 31.823 0.242 0.000 0.988 863 V HN 0.744 nan 8.190 nan 0.000 0.478 864 E N 3.950 124.275 120.200 0.208 0.000 2.089 864 E HA 0.242 4.591 4.350 -0.001 0.000 0.284 864 E C -0.915 175.765 176.600 0.134 0.000 1.023 864 E CA -0.557 55.944 56.400 0.167 0.000 0.819 864 E CB 1.331 31.142 29.700 0.185 0.000 1.076 864 E HN 0.531 nan 8.360 nan 0.000 0.396 865 V N 7.064 127.037 119.914 0.098 0.000 2.287 865 V HA 0.106 4.225 4.120 -0.001 0.000 0.246 865 V C 0.702 176.828 176.094 0.053 0.000 1.165 865 V CA -0.319 62.018 62.300 0.062 0.000 1.088 865 V CB -0.455 31.400 31.823 0.054 0.000 1.242 865 V HN 0.544 nan 8.190 nan 0.000 0.497 866 R N 2.843 123.375 120.500 0.053 0.000 2.734 866 R HA 0.157 4.496 4.340 -0.001 0.000 0.266 866 R C 0.840 177.184 176.300 0.074 0.000 1.044 866 R CA -0.180 55.964 56.100 0.074 0.000 1.128 866 R CB 0.639 31.016 30.300 0.128 0.000 1.010 866 R HN 0.347 nan 8.270 nan 0.000 0.461 867 K N 1.108 121.552 120.400 0.072 0.000 2.308 867 K HA 0.056 4.375 4.320 -0.001 0.000 0.197 867 K C -0.252 176.369 176.600 0.036 0.000 1.049 867 K CA 0.525 56.837 56.287 0.042 0.000 0.991 867 K CB 0.097 32.610 32.500 0.021 0.000 0.836 867 K HN 0.479 nan 8.250 nan 0.000 0.500 868 E N 1.257 121.496 120.200 0.064 0.000 2.529 868 E HA -0.082 4.267 4.350 -0.001 0.000 0.259 868 E C 0.733 177.278 176.600 -0.092 0.000 0.966 868 E CA 0.326 56.700 56.400 -0.044 0.000 0.937 868 E CB 0.629 30.238 29.700 -0.152 0.000 0.923 868 E HN 0.005 nan 8.360 nan 0.000 0.468 869 K N 3.115 123.447 120.400 -0.113 0.000 2.152 869 K HA -0.293 4.027 4.320 -0.001 0.000 0.206 869 K C 1.514 178.027 176.600 -0.146 0.000 1.048 869 K CA 1.777 58.004 56.287 -0.100 0.000 0.933 869 K CB 0.096 32.546 32.500 -0.082 0.000 0.721 869 K HN 0.642 nan 8.250 nan 0.000 0.447 870 Q N -1.129 118.502 119.800 -0.281 0.000 2.364 870 Q HA -0.118 4.221 4.340 -0.001 0.000 0.207 870 Q C 0.778 176.602 176.000 -0.293 0.000 0.970 870 Q CA 1.108 56.707 55.803 -0.340 0.000 0.888 870 Q CB -0.064 28.378 28.738 -0.493 0.000 0.951 870 Q HN 0.209 nan 8.270 nan 0.000 0.469 871 F N 0.360 120.263 119.950 -0.078 0.000 2.695 871 F HA 0.255 4.781 4.527 -0.001 0.000 0.303 871 F C 2.577 178.242 175.800 -0.225 0.000 1.091 871 F CA 0.124 58.010 58.000 -0.190 0.000 1.300 871 F CB -0.711 38.164 39.000 -0.208 0.000 1.071 871 F HN 0.246 nan 8.300 nan 0.000 0.578 872 Q N 1.117 120.918 119.800 0.002 0.000 2.061 872 Q HA -0.233 4.106 4.340 -0.001 0.000 0.204 872 Q C 2.116 178.092 176.000 -0.041 0.000 0.984 872 Q CA 2.273 58.062 55.803 -0.024 0.000 0.846 872 Q CB -0.859 27.865 28.738 -0.023 0.000 0.902 872 Q HN 0.446 nan 8.270 nan 0.000 0.421 873 K N -0.387 119.994 120.400 -0.031 0.000 2.026 873 K HA -0.010 4.309 4.320 -0.001 0.000 0.208 873 K C 2.201 178.777 176.600 -0.041 0.000 1.048 873 K CA 1.236 57.511 56.287 -0.020 0.000 0.929 873 K CB -0.446 32.056 32.500 0.002 0.000 0.713 873 K HN 0.304 nan 8.250 nan 0.000 0.439 874 V N 1.601 121.450 119.914 -0.108 0.000 2.358 874 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 874 V C 1.908 177.814 176.094 -0.313 0.000 1.047 874 V CA 1.425 63.595 62.300 -0.215 0.000 1.035 874 V CB -0.258 31.333 31.823 -0.387 0.000 0.658 874 V HN 0.227 nan 8.190 nan 0.000 0.452 875 I N 0.367 120.717 120.570 -0.366 0.000 2.163 875 I HA -0.198 3.972 4.170 -0.001 0.000 0.243 875 I C 2.589 178.680 176.117 -0.042 0.000 1.085 875 I CA 2.301 63.455 61.300 -0.243 0.000 1.347 875 I CB -2.008 35.888 38.000 -0.173 0.000 1.044 875 I HN 0.325 nan 8.210 nan 0.000 0.408 876 T N 0.311 114.849 114.554 -0.027 0.000 2.684 876 T HA -0.253 4.096 4.350 -0.001 0.000 0.267 876 T C 1.863 176.593 174.700 0.051 0.000 1.036 876 T CA 1.835 63.943 62.100 0.012 0.000 1.148 876 T CB -0.221 68.649 68.868 0.003 0.000 0.863 876 T HN 0.435 nan 8.240 nan 0.000 0.436 877 E N -0.434 119.812 120.200 0.076 0.000 2.085 877 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 877 E C 1.922 178.634 176.600 0.186 0.000 0.994 877 E CA 1.211 57.684 56.400 0.122 0.000 0.801 877 E CB -0.175 29.615 29.700 0.151 0.000 0.743 877 E HN 0.545 nan 8.360 nan 0.000 0.453 878 Y N 0.543 120.836 120.300 -0.012 0.000 2.242 878 Y HA -0.120 4.430 4.550 -0.000 0.000 0.291 878 Y C 2.171 178.081 175.900 0.017 0.000 1.137 878 Y CA 0.955 59.066 58.100 0.017 0.000 1.181 878 Y CB -0.285 38.197 38.460 0.036 0.000 0.989 878 Y HN 0.095 nan 8.280 nan 0.000 0.527 879 L N -0.393 120.926 121.223 0.160 0.000 2.141 879 L HA -0.232 4.107 4.340 -0.001 0.000 0.209 879 L C 1.949 178.834 176.870 0.024 0.000 1.094 879 L CA 0.952 55.838 54.840 0.076 0.000 0.763 879 L CB -0.467 41.620 42.059 0.047 0.000 0.908 879 L HN 0.213 nan 8.230 nan 0.000 0.437 880 N N 0.511 119.228 118.700 0.027 0.000 2.120 880 N HA -0.152 4.587 4.740 -0.001 0.000 0.188 880 N C 1.893 177.392 175.510 -0.018 0.000 1.024 880 N CA 1.571 54.620 53.050 -0.002 0.000 0.852 880 N CB -0.333 38.158 38.487 0.007 0.000 1.003 880 N HN 0.299 nan 8.380 nan 0.000 0.424 881 A N 0.863 123.675 122.820 -0.014 0.000 1.969 881 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 881 A C 2.188 179.757 177.584 -0.026 0.000 1.169 881 A CA 1.418 53.433 52.037 -0.038 0.000 0.635 881 A CB -0.584 18.362 19.000 -0.090 0.000 0.810 881 A HN 0.399 nan 8.150 nan 0.000 0.445 882 Q N -0.684 119.111 119.800 -0.007 0.000 2.079 882 Q HA -0.227 4.112 4.340 -0.001 0.000 0.200 882 Q C 1.986 177.880 176.000 -0.177 0.000 0.974 882 Q CA 1.749 57.545 55.803 -0.012 0.000 0.840 882 Q CB -0.146 28.620 28.738 0.047 0.000 0.898 882 Q HN 0.606 nan 8.270 nan 0.000 0.430 883 E N 0.178 120.287 120.200 -0.151 0.000 2.070 883 E HA -0.208 4.141 4.350 -0.001 0.000 0.197 883 E C 1.906 178.408 176.600 -0.163 0.000 1.004 883 E CA 1.649 57.940 56.400 -0.182 0.000 0.805 883 E CB -0.485 29.149 29.700 -0.110 0.000 0.744 883 E HN 0.316 nan 8.360 nan 0.000 0.451 884 S N -0.679 114.961 115.700 -0.100 0.000 2.351 884 S HA -0.221 4.248 4.470 -0.001 0.000 0.220 884 S C 2.100 176.663 174.600 -0.062 0.000 1.035 884 S CA 1.909 60.068 58.200 -0.068 0.000 1.031 884 S CB -0.698 62.477 63.200 -0.041 0.000 0.928 884 S HN 0.428 nan 8.310 nan 0.000 0.433 885 A N 0.914 123.713 122.820 -0.035 0.000 1.940 885 A HA -0.153 4.167 4.320 -0.001 0.000 0.219 885 A C 2.162 179.759 177.584 0.021 0.000 1.176 885 A CA 2.091 54.163 52.037 0.059 0.000 0.631 885 A CB -0.743 18.381 19.000 0.206 0.000 0.814 885 A HN 0.643 nan 8.150 nan 0.000 0.446 886 K N 0.061 120.271 120.400 -0.318 0.000 2.002 886 K HA -0.150 4.169 4.320 -0.001 0.000 0.209 886 K C 2.467 178.947 176.600 -0.199 0.000 1.048 886 K CA 1.777 57.711 56.287 -0.588 0.000 0.930 886 K CB -0.203 31.765 32.500 -0.888 0.000 0.714 886 K HN 0.648 nan 8.250 nan 0.000 0.438 887 S N 0.005 115.611 115.700 -0.156 0.000 2.402 887 S HA -0.078 4.391 4.470 -0.001 0.000 0.229 887 S C 1.958 176.538 174.600 -0.034 0.000 1.021 887 S CA 0.955 59.106 58.200 -0.082 0.000 0.974 887 S CB -0.130 63.025 63.200 -0.075 0.000 0.800 887 S HN 0.303 nan 8.310 nan 0.000 0.484 888 A N 1.039 123.847 122.820 -0.019 0.000 2.238 888 A HA 0.319 4.638 4.320 -0.001 0.000 0.208 888 A C 0.856 178.456 177.584 0.026 0.000 1.177 888 A CA -0.130 51.910 52.037 0.004 0.000 0.804 888 A CB -0.427 18.576 19.000 0.006 0.000 0.823 888 A HN 0.344 nan 8.150 nan 0.000 0.482 889 R N -1.388 119.144 120.500 0.053 0.000 3.525 889 R HA -0.161 4.179 4.340 -0.001 0.000 0.276 889 R C -0.820 175.511 176.300 0.052 0.000 1.116 889 R CA 0.643 56.785 56.100 0.070 0.000 0.745 889 R CB -2.797 27.514 30.300 0.019 0.000 1.185 889 R HN 0.553 nan 8.270 nan 0.000 0.454 890 L N 1.027 122.318 121.223 0.112 0.000 2.292 890 L HA 0.218 4.557 4.340 -0.001 0.000 0.284 890 L C 1.629 178.504 176.870 0.008 0.000 1.065 890 L CA -0.322 54.551 54.840 0.055 0.000 0.806 890 L CB 0.714 42.816 42.059 0.071 0.000 1.175 890 L HN 0.206 nan 8.230 nan 0.000 0.431 891 N N 1.769 120.420 118.700 -0.082 0.000 1.758 891 N HA -0.343 4.397 4.740 -0.001 0.000 0.152 891 N C 1.143 176.505 175.510 -0.246 0.000 0.558 891 N CA 2.167 55.129 53.050 -0.147 0.000 1.229 891 N CB -0.726 37.687 38.487 -0.124 0.000 1.337 891 N HN 0.535 nan 8.380 nan 0.000 0.432 892 L N -0.281 120.697 121.223 -0.409 0.000 2.187 892 L HA -0.128 4.211 4.340 -0.001 0.000 0.213 892 L C 1.613 178.123 176.870 -0.600 0.000 1.100 892 L CA 1.585 56.036 54.840 -0.648 0.000 0.765 892 L CB -0.402 41.013 42.059 -1.074 0.000 0.904 892 L HN 0.452 nan 8.230 nan 0.000 0.437 893 W N -1.620 119.644 121.300 -0.059 0.000 3.223 893 W HA 0.214 4.873 4.660 -0.002 0.000 0.389 893 W C 2.091 178.540 176.519 -0.117 0.000 1.118 893 W CA -0.848 56.464 57.345 -0.055 0.000 1.902 893 W CB -0.039 29.400 29.460 -0.035 0.000 1.094 893 W HN -0.123 nan 8.180 nan 0.000 0.666 894 R N -0.028 120.397 120.500 -0.125 0.000 2.105 894 R HA -0.183 4.156 4.340 -0.001 0.000 0.239 894 R C 0.695 176.770 176.300 -0.376 0.000 1.135 894 R CA 1.508 57.386 56.100 -0.369 0.000 0.967 894 R CB -0.266 29.574 30.300 -0.766 0.000 0.861 894 R HN 0.280 nan 8.270 nan 0.000 0.442 895 Y N -0.984 119.365 120.300 0.082 0.000 2.507 895 Y HA 0.355 4.904 4.550 -0.001 0.000 0.254 895 Y C 1.067 177.022 175.900 0.091 0.000 1.171 895 Y CA 0.211 58.352 58.100 0.069 0.000 1.238 895 Y CB 0.794 39.281 38.460 0.044 0.000 1.148 895 Y HN 0.229 nan 8.280 nan 0.000 0.525 896 G N -0.437 108.496 108.800 0.222 0.000 2.396 896 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.254 896 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.254 896 G C -1.094 173.979 174.900 0.288 0.000 1.248 896 G CA -0.589 44.632 45.100 0.202 0.000 1.033 896 G HN 0.056 nan 8.290 nan 0.000 0.502 897 D N 0.000 120.534 120.400 0.224 0.000 6.856 897 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 897 D CA 0.000 54.170 54.000 0.284 0.000 0.868 897 D CB 0.000 40.880 40.800 0.133 0.000 0.688 897 D HN 0.000 nan 8.370 nan 0.000 0.683