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 3l40_1_A DATA FIRST_RESID 659 DATA SEQUENCE TNAKASKRVY ITFTGYDKKP SIDNLKKLDM SITSNPSKCT HLIAPRILRT DATA SEQUENCE SKFLCSIPYG PCVVTMDWIN SCLKTHEIVD EEPYLLNDPE KELELGCTLE DATA SEQUENCE SALKRARAQG PSLLEDYVVY LTSKTVAPEN VPAVISIVKS NGGVCSTLNV DATA SEQUENCE YNKRLARHLE DGNVVLITCN EDSHIWTNFL DNASQNKTIF LQNYDWLIKT DATA SEQUENCE VLRQEIDVND RIADEFAR 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 659 T HA 0.000 nan 4.350 nan 0.000 0.228 659 T C 0.000 174.703 174.700 0.005 0.000 1.109 659 T CA 0.000 62.102 62.100 0.004 0.000 1.349 659 T CB 0.000 68.871 68.868 0.004 0.000 0.612 660 N N 1.442 120.145 118.700 0.005 0.000 2.241 660 N HA 0.424 5.157 4.740 -0.011 0.000 0.238 660 N C 0.088 175.602 175.510 0.006 0.000 1.244 660 N CA -0.055 52.998 53.050 0.006 0.000 0.880 660 N CB 0.679 39.169 38.487 0.005 0.000 1.179 660 N HN 0.679 nan 8.380 nan 0.000 0.513 661 A N 0.846 123.670 122.820 0.007 0.000 2.351 661 A HA 0.583 4.896 4.320 -0.011 0.000 0.257 661 A C -0.090 177.499 177.584 0.009 0.000 1.087 661 A CA -0.225 51.816 52.037 0.007 0.000 0.798 661 A CB 0.590 19.594 19.000 0.007 0.000 1.033 661 A HN 0.264 nan 8.150 nan 0.000 0.488 662 K N 0.778 121.185 120.400 0.010 0.000 2.427 662 K HA 0.589 4.903 4.320 -0.011 0.000 0.252 662 K C -0.456 176.153 176.600 0.014 0.000 0.931 662 K CA -0.545 55.749 56.287 0.012 0.000 0.793 662 K CB 2.373 34.881 32.500 0.014 0.000 1.211 662 K HN 0.819 nan 8.250 nan 0.000 0.426 663 A N 1.526 124.355 122.820 0.014 0.000 2.332 663 A HA 0.333 4.646 4.320 -0.011 0.000 0.258 663 A C 0.325 177.921 177.584 0.020 0.000 1.087 663 A CA -0.357 51.689 52.037 0.015 0.000 0.802 663 A CB 0.262 19.269 19.000 0.012 0.000 1.042 663 A HN 0.783 nan 8.150 nan 0.000 0.489 664 S N 0.999 116.712 115.700 0.021 0.000 2.573 664 S HA 0.198 4.661 4.470 -0.011 0.000 0.277 664 S C 0.135 174.756 174.600 0.035 0.000 1.346 664 S CA -0.328 57.890 58.200 0.030 0.000 1.034 664 S CB 0.261 63.481 63.200 0.033 0.000 0.879 664 S HN 0.695 nan 8.310 nan 0.000 0.528 665 K N 0.929 121.358 120.400 0.049 0.000 2.451 665 K HA 0.016 4.329 4.320 -0.011 0.000 0.280 665 K C 0.599 177.238 176.600 0.064 0.000 1.020 665 K CA -0.117 56.208 56.287 0.064 0.000 1.008 665 K CB 0.325 32.870 32.500 0.075 0.000 0.917 665 K HN 0.635 nan 8.250 nan 0.000 0.478 666 R N 2.744 123.283 120.500 0.064 0.000 2.537 666 R HA 0.052 4.386 4.340 -0.011 0.000 0.280 666 R C -0.799 175.485 176.300 -0.027 0.000 1.058 666 R CA -0.374 55.712 56.100 -0.023 0.000 1.057 666 R CB 0.615 30.894 30.300 -0.035 0.000 0.973 666 R HN 0.315 nan 8.270 nan 0.000 0.438 667 V N 5.980 125.817 119.914 -0.129 0.000 2.461 667 V HA 0.177 4.290 4.120 -0.011 0.000 0.275 667 V C -0.824 175.125 176.094 -0.242 0.000 1.047 667 V CA -0.001 62.265 62.300 -0.057 0.000 0.955 667 V CB 0.745 32.516 31.823 -0.087 0.000 0.988 667 V HN 0.647 nan 8.190 nan 0.000 0.471 668 Y N 5.025 125.370 120.300 0.075 0.000 2.332 668 Y HA 0.582 5.125 4.550 -0.012 0.000 0.326 668 Y C 0.073 175.987 175.900 0.023 0.000 0.978 668 Y CA -0.461 57.655 58.100 0.028 0.000 1.205 668 Y CB 1.580 40.041 38.460 0.002 0.000 1.131 668 Y HN 0.462 nan 8.280 nan 0.000 0.462 669 I N 2.908 123.538 120.570 0.099 0.000 2.437 669 I HA 0.452 4.616 4.170 -0.011 0.000 0.298 669 I C -0.209 175.849 176.117 -0.099 0.000 0.984 669 I CA -0.290 60.979 61.300 -0.051 0.000 1.214 669 I CB 1.735 39.601 38.000 -0.224 0.000 1.365 669 I HN 0.513 nan 8.210 nan 0.000 0.469 670 T N 5.530 119.994 114.554 -0.150 0.000 2.841 670 T HA 0.525 4.868 4.350 -0.011 0.000 0.285 670 T C -0.673 173.952 174.700 -0.126 0.000 0.991 670 T CA -0.401 61.655 62.100 -0.073 0.000 0.966 670 T CB 0.701 69.561 68.868 -0.013 0.000 0.962 670 T HN 0.071 nan 8.240 nan 0.000 0.438 671 F N 1.699 121.730 119.950 0.135 0.000 2.421 671 F HA 0.654 5.174 4.527 -0.011 0.000 0.337 671 F C 0.971 176.887 175.800 0.193 0.000 1.105 671 F CA -0.535 57.583 58.000 0.197 0.000 1.049 671 F CB 1.942 41.053 39.000 0.185 0.000 1.139 671 F HN 0.371 nan 8.300 nan 0.000 0.479 672 T N 0.852 115.660 114.554 0.423 0.000 2.993 672 T HA 0.507 4.851 4.350 -0.011 0.000 0.312 672 T C 0.251 175.053 174.700 0.169 0.000 1.115 672 T CA 0.045 62.309 62.100 0.275 0.000 1.027 672 T CB 1.178 70.194 68.868 0.246 0.000 1.116 672 T HN 1.059 nan 8.240 nan 0.000 0.464 673 G N 2.254 111.095 108.800 0.070 0.000 2.176 673 G HA2 -0.205 3.748 3.960 -0.011 0.000 0.253 673 G HA3 -0.205 3.748 3.960 -0.011 0.000 0.253 673 G C -0.429 174.327 174.900 -0.240 0.000 0.979 673 G CA 0.266 45.302 45.100 -0.107 0.000 0.641 673 G HN 0.719 nan 8.290 nan 0.000 0.530 674 Y N 1.090 121.451 120.300 0.102 0.000 2.335 674 Y HA 0.535 5.077 4.550 -0.012 0.000 0.338 674 Y C 1.125 177.026 175.900 0.002 0.000 0.977 674 Y CA -0.614 57.519 58.100 0.056 0.000 1.114 674 Y CB 1.544 40.045 38.460 0.068 0.000 1.182 674 Y HN 0.095 nan 8.280 nan 0.000 0.463 675 D N 1.322 121.815 120.400 0.156 0.000 2.113 675 D HA -0.041 4.593 4.640 -0.011 0.000 0.206 675 D C -0.095 176.217 176.300 0.021 0.000 0.979 675 D CA 1.244 55.283 54.000 0.066 0.000 0.862 675 D CB 0.145 40.974 40.800 0.048 0.000 1.013 675 D HN 0.343 nan 8.370 nan 0.000 0.455 676 K N 1.076 121.486 120.400 0.017 0.000 2.276 676 K HA 0.367 4.680 4.320 -0.011 0.000 0.283 676 K C -0.417 176.083 176.600 -0.167 0.000 1.044 676 K CA 0.011 56.262 56.287 -0.060 0.000 0.944 676 K CB 1.369 33.844 32.500 -0.041 0.000 1.012 676 K HN -0.009 nan 8.250 nan 0.000 0.472 677 K N 2.372 122.616 120.400 -0.261 0.000 2.400 677 K HA 0.434 4.747 4.320 -0.011 0.000 0.246 677 K C -2.308 174.100 176.600 -0.318 0.000 0.995 677 K CA -1.821 54.182 56.287 -0.473 0.000 0.840 677 K CB 1.057 33.076 32.500 -0.802 0.000 1.293 677 K HN 0.448 nan 8.250 nan 0.000 0.445 678 P HA 0.025 nan 4.420 nan 0.000 0.272 678 P C -0.681 176.552 177.300 -0.113 0.000 1.240 678 P CA -0.479 62.530 63.100 -0.152 0.000 0.791 678 P CB 0.614 32.260 31.700 -0.091 0.000 0.978 679 S N 0.073 115.729 115.700 -0.072 0.000 2.564 679 S HA 0.135 4.598 4.470 -0.011 0.000 0.278 679 S C 1.724 176.312 174.600 -0.021 0.000 1.333 679 S CA -0.792 57.380 58.200 -0.047 0.000 1.048 679 S CB 0.009 63.185 63.200 -0.039 0.000 0.900 679 S HN 0.398 nan 8.310 nan 0.000 0.505 680 I N -0.025 120.542 120.570 -0.006 0.000 2.248 680 I HA -0.205 3.958 4.170 -0.011 0.000 0.248 680 I C 1.650 177.765 176.117 -0.003 0.000 1.107 680 I CA 1.424 62.732 61.300 0.013 0.000 1.373 680 I CB -0.894 37.118 38.000 0.019 0.000 1.055 680 I HN 0.504 nan 8.210 nan 0.000 0.418 681 D N 1.538 121.931 120.400 -0.011 0.000 2.104 681 D HA -0.162 4.472 4.640 -0.011 0.000 0.194 681 D C 1.988 178.276 176.300 -0.021 0.000 0.994 681 D CA 1.522 55.513 54.000 -0.015 0.000 0.830 681 D CB -0.479 40.312 40.800 -0.015 0.000 0.959 681 D HN 0.505 nan 8.370 nan 0.000 0.452 682 N N -0.147 118.538 118.700 -0.026 0.000 2.166 682 N HA -0.060 4.674 4.740 -0.011 0.000 0.186 682 N C 1.969 177.451 175.510 -0.048 0.000 1.019 682 N CA 0.435 53.465 53.050 -0.034 0.000 0.856 682 N CB 0.018 38.478 38.487 -0.046 0.000 0.993 682 N HN 0.106 nan 8.380 nan 0.000 0.426 683 L N 1.117 122.314 121.223 -0.044 0.000 2.056 683 L HA -0.133 4.201 4.340 -0.011 0.000 0.207 683 L C 2.251 179.085 176.870 -0.059 0.000 1.078 683 L CA 1.101 55.907 54.840 -0.057 0.000 0.749 683 L CB -0.370 41.679 42.059 -0.017 0.000 0.901 683 L HN 0.127 nan 8.230 nan 0.000 0.433 684 K N 0.550 120.927 120.400 -0.039 0.000 2.103 684 K HA -0.207 4.106 4.320 -0.011 0.000 0.207 684 K C 2.109 178.683 176.600 -0.043 0.000 1.048 684 K CA 1.425 57.688 56.287 -0.040 0.000 0.930 684 K CB -0.125 32.360 32.500 -0.025 0.000 0.716 684 K HN 0.319 nan 8.250 nan 0.000 0.444 685 K N 0.592 120.971 120.400 -0.036 0.000 2.152 685 K HA -0.109 4.205 4.320 -0.011 0.000 0.206 685 K C 1.772 178.350 176.600 -0.037 0.000 1.048 685 K CA 0.977 57.247 56.287 -0.029 0.000 0.933 685 K CB -0.057 32.435 32.500 -0.013 0.000 0.721 685 K HN 0.152 nan 8.250 nan 0.000 0.447 686 L N 0.695 121.883 121.223 -0.058 0.000 2.611 686 L HA 0.014 4.347 4.340 -0.011 0.000 0.229 686 L C -0.050 176.770 176.870 -0.084 0.000 1.137 686 L CA -0.133 54.661 54.840 -0.076 0.000 0.901 686 L CB -0.187 41.799 42.059 -0.121 0.000 1.098 686 L HN 0.227 nan 8.230 nan 0.000 0.456 687 D N 1.144 121.497 120.400 -0.078 0.000 2.708 687 D HA -0.240 4.393 4.640 -0.011 0.000 0.236 687 D C -0.008 176.213 176.300 -0.133 0.000 1.146 687 D CA 0.933 54.878 54.000 -0.093 0.000 0.662 687 D CB -0.541 40.212 40.800 -0.078 0.000 1.059 687 D HN 0.196 nan 8.370 nan 0.000 0.428 688 M N 0.598 120.119 119.600 -0.132 0.000 2.180 688 M HA 0.305 4.779 4.480 -0.011 0.000 0.350 688 M C 0.259 176.473 176.300 -0.143 0.000 1.125 688 M CA -0.508 54.699 55.300 -0.155 0.000 1.031 688 M CB 1.953 34.465 32.600 -0.147 0.000 1.623 688 M HN -0.108 nan 8.290 nan 0.000 0.451 689 S N 3.077 118.647 115.700 -0.217 0.000 2.638 689 S HA 0.687 5.150 4.470 -0.011 0.000 0.298 689 S C -0.319 174.277 174.600 -0.007 0.000 1.111 689 S CA -0.762 57.353 58.200 -0.141 0.000 1.027 689 S CB 1.538 64.561 63.200 -0.296 0.000 1.064 689 S HN 0.532 nan 8.310 nan 0.000 0.525 690 I N 1.399 122.020 120.570 0.086 0.000 2.460 690 I HA 0.447 4.611 4.170 -0.011 0.000 0.298 690 I C 0.223 176.447 176.117 0.178 0.000 0.989 690 I CA -0.202 61.179 61.300 0.134 0.000 1.173 690 I CB 1.977 40.077 38.000 0.166 0.000 1.338 690 I HN 0.438 nan 8.210 nan 0.000 0.456 691 T N 2.426 117.073 114.554 0.156 0.000 2.900 691 T HA 0.304 4.647 4.350 -0.011 0.000 0.295 691 T C 0.372 175.103 174.700 0.052 0.000 1.044 691 T CA -0.394 61.767 62.100 0.102 0.000 0.995 691 T CB 1.588 70.484 68.868 0.046 0.000 1.072 691 T HN 0.560 nan 8.240 nan 0.000 0.473 692 S N 2.798 118.513 115.700 0.025 0.000 2.556 692 S HA 0.199 4.662 4.470 -0.011 0.000 0.216 692 S C 0.556 175.138 174.600 -0.031 0.000 0.970 692 S CA -0.389 57.820 58.200 0.015 0.000 0.912 692 S CB -0.087 63.128 63.200 0.026 0.000 0.790 692 S HN 0.639 nan 8.310 nan 0.000 0.504 693 N N 2.640 121.291 118.700 -0.081 0.000 2.437 693 N HA 0.240 4.973 4.740 -0.011 0.000 0.259 693 N C -2.033 173.342 175.510 -0.224 0.000 0.983 693 N CA -2.058 50.906 53.050 -0.144 0.000 0.937 693 N CB 1.708 40.090 38.487 -0.174 0.000 1.122 693 N HN -0.030 nan 8.380 nan 0.000 0.499 694 P HA -0.100 nan 4.420 nan 0.000 0.222 694 P C 0.958 177.752 177.300 -0.842 0.000 1.147 694 P CA 0.922 63.817 63.100 -0.342 0.000 0.790 694 P CB 0.195 31.816 31.700 -0.131 0.000 0.780 695 S N -0.877 114.250 115.700 -0.955 0.000 2.561 695 S HA 0.025 4.489 4.470 -0.011 0.000 0.225 695 S C 1.680 175.926 174.600 -0.590 0.000 0.977 695 S CA 0.494 57.992 58.200 -1.169 0.000 0.926 695 S CB -0.628 62.193 63.200 -0.631 0.000 0.769 695 S HN 0.187 nan 8.310 nan 0.000 0.533 696 K N -0.126 119.991 120.400 -0.471 0.000 2.348 696 K HA 0.236 4.549 4.320 -0.011 0.000 0.194 696 K C 0.580 177.001 176.600 -0.299 0.000 1.052 696 K CA -0.031 55.980 56.287 -0.460 0.000 1.004 696 K CB 0.197 32.305 32.500 -0.653 0.000 0.873 696 K HN 0.421 nan 8.250 nan 0.000 0.523 697 C N 3.118 122.286 119.300 -0.220 0.000 2.638 697 C HA 0.045 4.498 4.460 -0.011 0.000 0.410 697 C C 1.970 176.945 174.990 -0.026 0.000 1.404 697 C CA 0.329 59.306 59.018 -0.070 0.000 1.651 697 C CB -0.349 27.330 27.740 -0.102 0.000 2.495 697 C HN 0.614 nan 8.230 nan 0.000 0.606 698 T N 1.510 116.116 114.554 0.086 0.000 3.015 698 T HA 0.218 4.562 4.350 -0.011 0.000 0.250 698 T C 0.177 174.743 174.700 -0.224 0.000 1.057 698 T CA 0.532 62.646 62.100 0.022 0.000 1.066 698 T CB -0.149 68.850 68.868 0.218 0.000 0.959 698 T HN 0.817 nan 8.240 nan 0.000 0.488 699 H N 0.088 119.105 119.070 -0.089 0.000 2.840 699 H HA 0.650 5.200 4.556 -0.010 0.000 0.340 699 H C -1.660 173.576 175.328 -0.154 0.000 1.004 699 H CA -0.866 55.077 56.048 -0.175 0.000 1.288 699 H CB 1.659 31.302 29.762 -0.198 0.000 1.607 699 H HN 0.120 nan 8.280 nan 0.000 0.522 700 L N 4.626 125.785 121.223 -0.106 0.000 2.287 700 L HA 0.447 4.781 4.340 -0.011 0.000 0.287 700 L C -1.225 175.631 176.870 -0.023 0.000 1.022 700 L CA -0.521 54.256 54.840 -0.105 0.000 0.814 700 L CB 0.507 42.435 42.059 -0.220 0.000 1.217 700 L HN 0.546 nan 8.230 nan 0.000 0.420 701 I N 5.660 126.246 120.570 0.027 0.000 2.307 701 I HA 0.661 4.825 4.170 -0.011 0.000 0.289 701 I C 0.136 176.521 176.117 0.447 0.000 1.021 701 I CA -0.418 61.000 61.300 0.197 0.000 1.224 701 I CB 0.406 38.452 38.000 0.075 0.000 1.376 701 I HN 0.738 nan 8.210 nan 0.000 0.470 702 A N 9.299 132.392 122.820 0.454 0.000 2.515 702 A HA 0.836 5.149 4.320 -0.011 0.000 0.298 702 A C -2.282 175.441 177.584 0.232 0.000 1.059 702 A CA -0.993 51.253 52.037 0.348 0.000 0.698 702 A CB 2.183 21.424 19.000 0.401 0.000 1.289 702 A HN 0.455 nan 8.150 nan 0.000 0.404 703 P HA 0.071 nan 4.420 nan 0.000 0.235 703 P C 0.128 177.427 177.300 -0.001 0.000 1.177 703 P CA 0.582 63.640 63.100 -0.071 0.000 0.785 703 P CB 0.277 31.759 31.700 -0.363 0.000 0.885 704 R N -1.639 118.847 120.500 -0.023 0.000 2.752 704 R HA 0.443 4.776 4.340 -0.011 0.000 0.277 704 R C -1.061 175.159 176.300 -0.133 0.000 1.024 704 R CA -1.041 55.029 56.100 -0.048 0.000 0.866 704 R CB -0.004 30.245 30.300 -0.085 0.000 1.278 704 R HN -0.264 nan 8.270 nan 0.000 0.473 705 I N 2.245 122.687 120.570 -0.213 0.000 2.517 705 I HA 0.131 4.294 4.170 -0.011 0.000 0.285 705 I C -0.149 175.560 176.117 -0.680 0.000 1.106 705 I CA 0.032 61.003 61.300 -0.549 0.000 1.402 705 I CB 0.268 38.092 38.000 -0.294 0.000 1.399 705 I HN 0.262 nan 8.210 nan 0.000 0.535 706 L N 7.130 127.628 121.223 -1.207 0.000 2.303 706 L HA 0.553 4.887 4.340 -0.011 0.000 0.266 706 L C 0.915 177.483 176.870 -0.503 0.000 1.011 706 L CA -0.868 53.583 54.840 -0.648 0.000 0.818 706 L CB 1.697 43.531 42.059 -0.375 0.000 1.326 706 L HN 0.595 nan 8.230 nan 0.000 0.435 707 R N -0.652 119.727 120.500 -0.202 0.000 2.609 707 R HA 0.174 4.508 4.340 -0.011 0.000 0.326 707 R C -0.126 176.192 176.300 0.029 0.000 1.090 707 R CA -0.320 55.740 56.100 -0.067 0.000 1.072 707 R CB -0.470 29.809 30.300 -0.034 0.000 1.330 707 R HN 0.681 nan 8.270 nan 0.000 0.572 708 T N -1.922 112.659 114.554 0.046 0.000 2.900 708 T HA 0.077 4.421 4.350 -0.011 0.000 0.307 708 T C 1.176 175.958 174.700 0.137 0.000 1.065 708 T CA -0.181 61.978 62.100 0.098 0.000 1.105 708 T CB 1.616 70.554 68.868 0.116 0.000 0.979 708 T HN 0.094 nan 8.240 nan 0.000 0.544 709 S N 1.351 117.122 115.700 0.118 0.000 2.374 709 S HA -0.139 4.325 4.470 -0.011 0.000 0.227 709 S C 2.023 176.694 174.600 0.118 0.000 1.037 709 S CA 1.415 59.682 58.200 0.111 0.000 1.024 709 S CB -0.346 62.909 63.200 0.092 0.000 0.861 709 S HN 0.750 nan 8.310 nan 0.000 0.456 710 K N -0.084 120.392 120.400 0.126 0.000 2.057 710 K HA -0.070 4.244 4.320 -0.011 0.000 0.207 710 K C 1.851 178.527 176.600 0.127 0.000 1.049 710 K CA 1.311 57.666 56.287 0.114 0.000 0.931 710 K CB -0.292 32.281 32.500 0.122 0.000 0.714 710 K HN 0.289 nan 8.250 nan 0.000 0.440 711 F N 1.516 121.487 119.950 0.035 0.000 2.146 711 F HA -0.129 4.387 4.527 -0.020 0.000 0.298 711 F C 1.777 177.585 175.800 0.013 0.000 1.096 711 F CA 1.299 59.313 58.000 0.022 0.000 1.275 711 F CB -0.000 39.007 39.000 0.011 0.000 1.008 711 F HN -0.100 nan 8.300 nan 0.000 0.480 712 L N -1.488 119.895 121.223 0.268 0.000 2.217 712 L HA -0.208 4.126 4.340 -0.011 0.000 0.211 712 L C 2.342 179.259 176.870 0.079 0.000 1.107 712 L CA 0.598 55.534 54.840 0.159 0.000 0.783 712 L CB -0.753 41.371 42.059 0.109 0.000 0.919 712 L HN 0.235 nan 8.230 nan 0.000 0.442 713 C N -1.279 118.068 119.300 0.078 0.000 2.467 713 C HA -0.033 4.421 4.460 -0.011 0.000 0.279 713 C C 2.962 178.009 174.990 0.096 0.000 1.347 713 C CA 0.635 59.700 59.018 0.079 0.000 1.748 713 C CB -0.344 27.439 27.740 0.072 0.000 1.977 713 C HN 0.455 nan 8.230 nan 0.000 0.501 714 S N 0.561 116.276 115.700 0.024 0.000 2.425 714 S HA 0.032 4.496 4.470 -0.011 0.000 0.225 714 S C 1.703 176.293 174.600 -0.018 0.000 1.024 714 S CA 0.441 58.642 58.200 0.002 0.000 0.951 714 S CB -0.322 62.809 63.200 -0.116 0.000 0.796 714 S HN 0.647 nan 8.310 nan 0.000 0.498 715 I N 3.131 123.628 120.570 -0.122 0.000 2.335 715 I HA -0.104 4.060 4.170 -0.011 0.000 0.251 715 I C -1.096 174.967 176.117 -0.091 0.000 1.129 715 I CA 1.082 62.293 61.300 -0.147 0.000 1.402 715 I CB -0.609 37.309 38.000 -0.138 0.000 1.069 715 I HN 0.188 nan 8.210 nan 0.000 0.424 716 P HA -0.179 nan 4.420 nan 0.000 0.225 716 P C 0.767 177.845 177.300 -0.372 0.000 1.148 716 P CA 1.489 64.455 63.100 -0.224 0.000 0.779 716 P CB -0.334 31.201 31.700 -0.276 0.000 0.780 717 Y N -0.033 120.212 120.300 -0.092 0.000 2.471 717 Y HA 0.338 4.881 4.550 -0.011 0.000 0.286 717 Y C 1.798 177.635 175.900 -0.105 0.000 1.188 717 Y CA 0.428 58.474 58.100 -0.091 0.000 1.286 717 Y CB -0.872 37.534 38.460 -0.091 0.000 1.072 717 Y HN 0.003 nan 8.280 nan 0.000 0.517 718 G N 1.808 110.585 108.800 -0.038 0.000 2.366 718 G HA2 -0.259 3.695 3.960 -0.011 0.000 0.299 718 G HA3 -0.259 3.695 3.960 -0.011 0.000 0.299 718 G C -2.197 172.647 174.900 -0.094 0.000 1.020 718 G CA -0.175 44.881 45.100 -0.073 0.000 1.026 718 G HN 0.270 nan 8.290 nan 0.000 0.512 719 P HA 0.315 nan 4.420 nan 0.000 0.274 719 P C 0.530 177.680 177.300 -0.250 0.000 1.256 719 P CA -0.520 62.468 63.100 -0.186 0.000 0.795 719 P CB 1.153 32.748 31.700 -0.175 0.000 1.038 720 C N 2.094 121.161 119.300 -0.390 0.000 2.566 720 C HA 0.260 4.713 4.460 -0.011 0.000 0.393 720 C C 0.134 174.932 174.990 -0.320 0.000 1.309 720 C CA -0.141 58.634 59.018 -0.404 0.000 1.801 720 C CB -1.761 25.572 27.740 -0.677 0.000 2.493 720 C HN 0.239 nan 8.230 nan 0.000 0.575 721 V N 8.295 128.088 119.914 -0.202 0.000 2.370 721 V HA 0.615 4.729 4.120 -0.011 0.000 0.279 721 V C 0.228 176.294 176.094 -0.045 0.000 1.029 721 V CA -0.088 62.139 62.300 -0.121 0.000 0.870 721 V CB 1.113 32.879 31.823 -0.096 0.000 0.984 721 V HN 0.868 nan 8.190 nan 0.000 0.451 722 V N 1.499 121.420 119.914 0.012 0.000 3.130 722 V HA 0.849 4.963 4.120 -0.011 0.000 0.310 722 V C 0.063 176.289 176.094 0.220 0.000 1.158 722 V CA -0.539 61.820 62.300 0.098 0.000 1.029 722 V CB 1.895 33.729 31.823 0.018 0.000 1.057 722 V HN 0.821 nan 8.190 nan 0.000 0.436 723 T N -0.938 113.786 114.554 0.283 0.000 2.824 723 T HA 0.372 4.715 4.350 -0.011 0.000 0.277 723 T C 0.900 175.766 174.700 0.277 0.000 0.975 723 T CA 0.228 62.533 62.100 0.341 0.000 0.966 723 T CB 0.870 69.930 68.868 0.321 0.000 1.054 723 T HN 0.879 nan 8.240 nan 0.000 0.533 724 M N 0.682 120.390 119.600 0.180 0.000 2.346 724 M HA -0.065 4.408 4.480 -0.011 0.000 0.263 724 M C 1.196 177.471 176.300 -0.041 0.000 1.064 724 M CA 1.456 56.702 55.300 -0.089 0.000 1.083 724 M CB -1.282 31.037 32.600 -0.469 0.000 1.399 724 M HN 0.667 nan 8.290 nan 0.000 0.435 725 D N -1.298 119.122 120.400 0.034 0.000 2.218 725 D HA -0.205 4.429 4.640 -0.011 0.000 0.204 725 D C 1.477 177.470 176.300 -0.512 0.000 0.976 725 D CA 1.102 55.057 54.000 -0.075 0.000 0.853 725 D CB -0.521 40.395 40.800 0.194 0.000 0.939 725 D HN 0.667 nan 8.370 nan 0.000 0.481 726 W N 1.474 122.370 121.300 -0.674 0.000 2.379 726 W HA -0.133 4.524 4.660 -0.005 0.000 0.307 726 W C 1.866 178.102 176.519 -0.472 0.000 1.200 726 W CA 0.846 57.661 57.345 -0.884 0.000 1.297 726 W CB -0.239 29.046 29.460 -0.292 0.000 1.140 726 W HN -0.181 nan 8.180 nan 0.000 0.507 727 I N 1.435 121.796 120.570 -0.349 0.000 2.163 727 I HA -0.359 3.804 4.170 -0.011 0.000 0.243 727 I C 1.985 177.840 176.117 -0.437 0.000 1.085 727 I CA 1.735 62.760 61.300 -0.459 0.000 1.347 727 I CB -1.764 36.174 38.000 -0.102 0.000 1.044 727 I HN 0.109 nan 8.210 nan 0.000 0.408 728 N N 0.499 119.005 118.700 -0.322 0.000 2.120 728 N HA -0.166 4.568 4.740 -0.011 0.000 0.188 728 N C 2.074 177.401 175.510 -0.304 0.000 1.024 728 N CA 1.651 54.546 53.050 -0.259 0.000 0.852 728 N CB -0.442 37.939 38.487 -0.177 0.000 1.003 728 N HN 0.288 nan 8.380 nan 0.000 0.424 729 S N 0.059 115.524 115.700 -0.392 0.000 2.368 729 S HA -0.077 4.386 4.470 -0.011 0.000 0.224 729 S C 2.287 176.663 174.600 -0.373 0.000 1.029 729 S CA 0.890 58.892 58.200 -0.330 0.000 0.988 729 S CB -0.487 62.532 63.200 -0.301 0.000 0.838 729 S HN 0.432 nan 8.310 nan 0.000 0.462 730 C N 1.218 120.183 119.300 -0.558 0.000 2.413 730 C HA 0.006 4.459 4.460 -0.011 0.000 0.276 730 C C 2.564 177.305 174.990 -0.415 0.000 1.248 730 C CA 0.742 59.444 59.018 -0.528 0.000 1.742 730 C CB -1.580 25.698 27.740 -0.770 0.000 2.017 730 C HN 0.584 nan 8.230 nan 0.000 0.481 731 L N 0.421 121.404 121.223 -0.400 0.000 2.072 731 L HA -0.126 4.207 4.340 -0.011 0.000 0.205 731 L C 2.746 179.324 176.870 -0.487 0.000 1.079 731 L CA 1.414 56.040 54.840 -0.357 0.000 0.752 731 L CB -0.783 41.121 42.059 -0.259 0.000 0.906 731 L HN 0.373 nan 8.230 nan 0.000 0.436 732 K N -0.223 119.947 120.400 -0.383 0.000 2.063 732 K HA -0.172 4.142 4.320 -0.011 0.000 0.208 732 K C 1.861 178.189 176.600 -0.453 0.000 1.048 732 K CA 1.804 57.881 56.287 -0.349 0.000 0.928 732 K CB 0.025 32.410 32.500 -0.192 0.000 0.713 732 K HN 0.212 nan 8.250 nan 0.000 0.442 733 T N -0.150 114.177 114.554 -0.378 0.000 3.043 733 T HA -0.021 4.322 4.350 -0.011 0.000 0.263 733 T C -0.240 174.359 174.700 -0.168 0.000 1.094 733 T CA 0.374 62.344 62.100 -0.217 0.000 1.127 733 T CB -0.125 68.664 68.868 -0.132 0.000 0.905 733 T HN 0.389 nan 8.240 nan 0.000 0.490 734 H N 0.704 119.718 119.070 -0.092 0.000 2.861 734 H HA -0.111 4.439 4.556 -0.010 0.000 0.289 734 H C 0.025 175.305 175.328 -0.082 0.000 1.176 734 H CA 0.977 56.973 56.048 -0.085 0.000 1.146 734 H CB -1.812 27.913 29.762 -0.062 0.000 1.330 734 H HN 0.526 nan 8.280 nan 0.000 0.379 735 E N -0.443 119.718 120.200 -0.065 0.000 2.413 735 E HA 0.465 4.809 4.350 -0.011 0.000 0.277 735 E C -0.030 176.499 176.600 -0.118 0.000 0.958 735 E CA -0.995 55.373 56.400 -0.054 0.000 0.779 735 E CB 2.095 31.787 29.700 -0.012 0.000 1.278 735 E HN 0.087 nan 8.360 nan 0.000 0.456 736 I N 2.877 123.397 120.570 -0.084 0.000 2.406 736 I HA 0.050 4.214 4.170 -0.011 0.000 0.293 736 I C 0.507 176.647 176.117 0.038 0.000 1.101 736 I CA -0.311 60.940 61.300 -0.082 0.000 1.334 736 I CB -0.213 37.790 38.000 0.005 0.000 1.421 736 I HN 0.201 nan 8.210 nan 0.000 0.513 737 V N 2.084 122.015 119.914 0.029 0.000 3.170 737 V HA 0.364 4.478 4.120 -0.011 0.000 0.309 737 V C 0.093 176.442 176.094 0.424 0.000 1.071 737 V CA -0.816 61.587 62.300 0.173 0.000 1.063 737 V CB 1.415 33.311 31.823 0.122 0.000 1.123 737 V HN 0.677 nan 8.190 nan 0.000 0.464 738 D N 0.376 120.978 120.400 0.336 0.000 2.382 738 D HA 0.164 4.797 4.640 -0.011 0.000 0.245 738 D C 0.778 177.322 176.300 0.407 0.000 1.120 738 D CA 0.146 54.325 54.000 0.298 0.000 0.890 738 D CB 1.402 42.303 40.800 0.168 0.000 1.201 738 D HN 0.724 nan 8.370 nan 0.000 0.433 739 E N 1.527 121.851 120.200 0.206 0.000 2.285 739 E HA -0.064 4.279 4.350 -0.011 0.000 0.194 739 E C 1.363 178.011 176.600 0.080 0.000 0.997 739 E CA 0.376 56.789 56.400 0.022 0.000 0.845 739 E CB 0.048 29.579 29.700 -0.281 0.000 0.782 739 E HN 0.621 nan 8.360 nan 0.000 0.491 740 E N 0.938 121.159 120.200 0.036 0.000 2.070 740 E HA -0.170 4.173 4.350 -0.011 0.000 0.197 740 E C -0.786 175.755 176.600 -0.098 0.000 1.004 740 E CA 1.625 58.008 56.400 -0.028 0.000 0.805 740 E CB -0.734 28.951 29.700 -0.024 0.000 0.744 740 E HN 0.166 nan 8.360 nan 0.000 0.451 741 P HA -0.102 nan 4.420 nan 0.000 0.228 741 P C -0.081 176.878 177.300 -0.567 0.000 1.151 741 P CA 1.174 63.973 63.100 -0.502 0.000 0.770 741 P CB -0.019 31.185 31.700 -0.827 0.000 0.786 742 Y N -2.259 118.088 120.300 0.079 0.000 2.500 742 Y HA 0.242 4.787 4.550 -0.010 0.000 0.246 742 Y C 0.965 176.896 175.900 0.051 0.000 1.146 742 Y CA -0.716 57.446 58.100 0.103 0.000 1.230 742 Y CB -0.132 38.455 38.460 0.211 0.000 1.214 742 Y HN -0.233 nan 8.280 nan 0.000 0.526 743 L N 2.043 123.315 121.223 0.082 0.000 2.559 743 L HA -0.077 4.256 4.340 -0.011 0.000 0.282 743 L C 0.177 177.089 176.870 0.069 0.000 1.232 743 L CA -0.222 54.641 54.840 0.039 0.000 0.885 743 L CB 0.282 42.336 42.059 -0.010 0.000 1.131 743 L HN 0.171 nan 8.230 nan 0.000 0.498 744 L N 4.685 125.955 121.223 0.080 0.000 2.534 744 L HA 0.058 4.392 4.340 -0.011 0.000 0.271 744 L C 0.042 176.955 176.870 0.072 0.000 1.178 744 L CA 0.682 55.585 54.840 0.105 0.000 0.907 744 L CB 0.018 42.162 42.059 0.142 0.000 1.164 744 L HN 0.560 nan 8.230 nan 0.000 0.482 745 N N 3.466 122.205 118.700 0.064 0.000 2.626 745 N HA 0.221 4.954 4.740 -0.011 0.000 0.249 745 N C -1.473 174.057 175.510 0.034 0.000 1.021 745 N CA -0.383 52.690 53.050 0.039 0.000 0.886 745 N CB 0.596 39.100 38.487 0.029 0.000 1.149 745 N HN 0.554 nan 8.380 nan 0.000 0.517 746 D N 4.519 124.934 120.400 0.025 0.000 2.517 746 D HA 0.330 4.963 4.640 -0.011 0.000 0.301 746 D C -1.698 174.601 176.300 -0.002 0.000 1.202 746 D CA -2.035 51.971 54.000 0.009 0.000 0.910 746 D CB 1.240 42.039 40.800 -0.003 0.000 1.021 746 D HN 0.346 nan 8.370 nan 0.000 0.499 747 P HA -0.157 nan 4.420 nan 0.000 0.218 747 P C 1.263 178.556 177.300 -0.012 0.000 1.148 747 P CA 0.782 63.879 63.100 -0.006 0.000 0.822 747 P CB 0.595 32.294 31.700 -0.003 0.000 0.784 748 E N 0.492 120.684 120.200 -0.013 0.000 2.051 748 E HA -0.229 4.115 4.350 -0.011 0.000 0.192 748 E C 2.112 178.697 176.600 -0.027 0.000 0.991 748 E CA 1.283 57.672 56.400 -0.018 0.000 0.799 748 E CB -0.122 29.568 29.700 -0.017 0.000 0.748 748 E HN -0.088 nan 8.360 nan 0.000 0.449 749 K N 1.013 121.392 120.400 -0.034 0.000 2.103 749 K HA -0.103 4.211 4.320 -0.011 0.000 0.204 749 K C 1.769 178.344 176.600 -0.042 0.000 1.052 749 K CA 1.564 57.823 56.287 -0.048 0.000 0.945 749 K CB -0.007 32.450 32.500 -0.072 0.000 0.722 749 K HN 0.194 nan 8.250 nan 0.000 0.443 750 E N 0.025 120.207 120.200 -0.031 0.000 2.118 750 E HA -0.207 4.137 4.350 -0.011 0.000 0.195 750 E C 1.836 178.420 176.600 -0.026 0.000 0.992 750 E CA 1.272 57.656 56.400 -0.026 0.000 0.804 750 E CB -0.210 29.481 29.700 -0.016 0.000 0.741 750 E HN 0.193 nan 8.360 nan 0.000 0.458 751 L N 1.444 122.653 121.223 -0.023 0.000 2.093 751 L HA -0.168 4.166 4.340 -0.011 0.000 0.208 751 L C 2.256 179.111 176.870 -0.025 0.000 1.085 751 L CA 1.771 56.598 54.840 -0.021 0.000 0.755 751 L CB -0.193 41.856 42.059 -0.017 0.000 0.904 751 L HN 0.059 nan 8.230 nan 0.000 0.435 752 E N -0.505 119.677 120.200 -0.029 0.000 2.072 752 E HA -0.209 4.135 4.350 -0.011 0.000 0.191 752 E C 2.172 178.748 176.600 -0.039 0.000 0.985 752 E CA 1.341 57.722 56.400 -0.033 0.000 0.801 752 E CB -0.148 29.530 29.700 -0.036 0.000 0.750 752 E HN 0.607 nan 8.360 nan 0.000 0.452 753 L N -0.729 120.466 121.223 -0.046 0.000 2.217 753 L HA 0.023 4.356 4.340 -0.011 0.000 0.211 753 L C 1.800 178.641 176.870 -0.049 0.000 1.107 753 L CA 0.827 55.634 54.840 -0.056 0.000 0.783 753 L CB -0.116 41.906 42.059 -0.061 0.000 0.919 753 L HN 0.494 nan 8.230 nan 0.000 0.442 754 G N -0.448 108.330 108.800 -0.038 0.000 2.176 754 G HA2 -0.277 3.677 3.960 -0.011 0.000 0.253 754 G HA3 -0.277 3.677 3.960 -0.011 0.000 0.253 754 G C 0.167 175.048 174.900 -0.031 0.000 0.979 754 G CA 0.009 45.090 45.100 -0.031 0.000 0.641 754 G HN 0.503 nan 8.290 nan 0.000 0.530 755 C N -1.331 117.949 119.300 -0.033 0.000 3.318 755 C HA 0.933 5.387 4.460 -0.011 0.000 0.322 755 C C 0.484 175.459 174.990 -0.024 0.000 1.398 755 C CA 0.116 59.116 59.018 -0.029 0.000 1.339 755 C CB 1.377 29.095 27.740 -0.036 0.000 1.668 755 C HN 1.334 nan 8.230 nan 0.000 0.462 756 T N -0.243 114.300 114.554 -0.019 0.000 2.913 756 T HA 0.427 4.770 4.350 -0.011 0.000 0.287 756 T C 0.769 175.466 174.700 -0.006 0.000 1.008 756 T CA -0.314 61.779 62.100 -0.012 0.000 1.067 756 T CB 1.139 70.001 68.868 -0.012 0.000 0.996 756 T HN 1.251 nan 8.240 nan 0.000 0.513 757 L N 0.858 122.087 121.223 0.009 0.000 2.079 757 L HA -0.025 4.308 4.340 -0.011 0.000 0.210 757 L C 2.569 179.440 176.870 0.002 0.000 1.081 757 L CA 2.008 56.865 54.840 0.027 0.000 0.752 757 L CB -1.096 41.000 42.059 0.061 0.000 0.896 757 L HN 0.993 nan 8.230 nan 0.000 0.433 758 E N -0.600 119.595 120.200 -0.007 0.000 2.070 758 E HA -0.288 4.056 4.350 -0.011 0.000 0.197 758 E C 2.154 178.738 176.600 -0.027 0.000 1.004 758 E CA 1.841 58.228 56.400 -0.022 0.000 0.805 758 E CB -0.214 29.473 29.700 -0.021 0.000 0.744 758 E HN 0.736 nan 8.360 nan 0.000 0.451 759 S N 0.283 115.968 115.700 -0.024 0.000 2.382 759 S HA -0.080 4.384 4.470 -0.011 0.000 0.228 759 S C 2.178 176.757 174.600 -0.035 0.000 1.027 759 S CA 1.053 59.236 58.200 -0.029 0.000 0.991 759 S CB -0.265 62.919 63.200 -0.027 0.000 0.823 759 S HN 0.412 nan 8.310 nan 0.000 0.469 760 A N 2.044 124.845 122.820 -0.032 0.000 1.898 760 A HA 0.191 4.504 4.320 -0.011 0.000 0.216 760 A C 2.346 179.900 177.584 -0.050 0.000 1.181 760 A CA 1.357 53.370 52.037 -0.040 0.000 0.620 760 A CB -0.852 18.133 19.000 -0.024 0.000 0.819 760 A HN 0.546 nan 8.150 nan 0.000 0.442 761 L N -0.608 120.586 121.223 -0.048 0.000 2.093 761 L HA -0.179 4.154 4.340 -0.011 0.000 0.208 761 L C 2.618 179.450 176.870 -0.063 0.000 1.085 761 L CA 1.857 56.658 54.840 -0.065 0.000 0.755 761 L CB -0.389 41.627 42.059 -0.071 0.000 0.904 761 L HN 0.481 nan 8.230 nan 0.000 0.435 762 K N 0.419 120.788 120.400 -0.052 0.000 2.057 762 K HA -0.170 4.143 4.320 -0.011 0.000 0.206 762 K C 2.300 178.870 176.600 -0.049 0.000 1.050 762 K CA 1.139 57.397 56.287 -0.048 0.000 0.935 762 K CB 0.051 32.528 32.500 -0.039 0.000 0.715 762 K HN 0.167 nan 8.250 nan 0.000 0.439 763 R N 0.041 120.511 120.500 -0.051 0.000 2.083 763 R HA -0.125 4.208 4.340 -0.011 0.000 0.237 763 R C 2.429 178.688 176.300 -0.067 0.000 1.137 763 R CA 1.479 57.547 56.100 -0.054 0.000 0.951 763 R CB -0.430 29.837 30.300 -0.055 0.000 0.851 763 R HN 0.270 nan 8.270 nan 0.000 0.434 764 A N 1.143 123.916 122.820 -0.079 0.000 1.933 764 A HA -0.182 4.131 4.320 -0.011 0.000 0.218 764 A C 2.091 179.618 177.584 -0.095 0.000 1.175 764 A CA 1.339 53.315 52.037 -0.102 0.000 0.628 764 A CB -0.359 18.573 19.000 -0.113 0.000 0.814 764 A HN 0.241 nan 8.150 nan 0.000 0.444 765 R N -0.653 119.802 120.500 -0.075 0.000 2.115 765 R HA 0.009 4.342 4.340 -0.011 0.000 0.230 765 R C 2.395 178.663 176.300 -0.054 0.000 1.111 765 R CA 1.084 57.147 56.100 -0.062 0.000 0.976 765 R CB -0.353 29.914 30.300 -0.055 0.000 0.870 765 R HN 0.513 nan 8.270 nan 0.000 0.445 766 A N 1.467 124.256 122.820 -0.052 0.000 1.898 766 A HA -0.161 4.152 4.320 -0.011 0.000 0.214 766 A C 2.057 179.613 177.584 -0.047 0.000 1.183 766 A CA 1.124 53.135 52.037 -0.043 0.000 0.622 766 A CB -0.249 18.729 19.000 -0.037 0.000 0.824 766 A HN 0.417 nan 8.150 nan 0.000 0.444 767 Q N -1.038 118.726 119.800 -0.059 0.000 2.402 767 Q HA 0.376 4.709 4.340 -0.011 0.000 0.206 767 Q C 0.913 176.865 176.000 -0.080 0.000 0.919 767 Q CA 0.731 56.496 55.803 -0.062 0.000 0.923 767 Q CB -0.306 28.396 28.738 -0.060 0.000 1.048 767 Q HN 0.959 nan 8.270 nan 0.000 0.515 768 G N 2.434 111.174 108.800 -0.099 0.000 2.782 768 G HA2 -0.223 3.730 3.960 -0.011 0.000 0.228 768 G HA3 -0.223 3.730 3.960 -0.011 0.000 0.228 768 G C -2.587 172.183 174.900 -0.217 0.000 1.372 768 G CA -0.275 44.743 45.100 -0.137 0.000 0.862 768 G HN 0.268 nan 8.290 nan 0.000 0.547 769 P HA 0.247 nan 4.420 nan 0.000 0.220 769 P C 0.519 177.664 177.300 -0.260 0.000 1.806 769 P CA 0.718 63.536 63.100 -0.471 0.000 0.976 769 P CB -0.129 30.948 31.700 -1.038 0.000 1.952 770 S N -0.671 114.926 115.700 -0.171 0.000 2.701 770 S HA 0.038 4.501 4.470 -0.011 0.000 0.242 770 S C 1.440 175.997 174.600 -0.072 0.000 1.025 770 S CA -0.349 57.789 58.200 -0.103 0.000 1.016 770 S CB -0.571 62.580 63.200 -0.082 0.000 0.977 770 S HN 0.057 nan 8.310 nan 0.000 0.546 771 L N 1.808 122.977 121.223 -0.089 0.000 2.010 771 L HA 0.013 4.347 4.340 -0.011 0.000 0.219 771 L C 1.467 178.331 176.870 -0.011 0.000 1.077 771 L CA 2.079 56.880 54.840 -0.065 0.000 0.773 771 L CB -0.523 41.476 42.059 -0.100 0.000 0.892 771 L HN 0.551 nan 8.230 nan 0.000 0.436 772 L N -0.506 120.714 121.223 -0.004 0.000 2.818 772 L HA 0.111 4.445 4.340 -0.011 0.000 0.243 772 L C 2.001 178.926 176.870 0.091 0.000 1.185 772 L CA 0.270 55.152 54.840 0.070 0.000 0.988 772 L CB -0.378 41.691 42.059 0.017 0.000 1.292 772 L HN 0.424 nan 8.230 nan 0.000 0.519 773 E N -0.511 119.705 120.200 0.026 0.000 2.265 773 E HA -0.229 4.114 4.350 -0.011 0.000 0.196 773 E C 0.482 177.049 176.600 -0.054 0.000 0.996 773 E CA 1.254 57.644 56.400 -0.016 0.000 0.832 773 E CB -0.002 29.676 29.700 -0.036 0.000 0.756 773 E HN 0.331 nan 8.360 nan 0.000 0.491 774 D N -0.486 119.853 120.400 -0.102 0.000 2.328 774 D HA 0.099 4.732 4.640 -0.011 0.000 0.226 774 D C -0.874 175.048 176.300 -0.630 0.000 1.066 774 D CA 0.339 54.126 54.000 -0.356 0.000 0.861 774 D CB 0.066 40.604 40.800 -0.437 0.000 0.912 774 D HN 0.238 nan 8.370 nan 0.000 0.521 775 Y N -0.822 119.452 120.300 -0.044 0.000 2.499 775 Y HA 0.412 4.955 4.550 -0.011 0.000 0.347 775 Y C 0.085 175.929 175.900 -0.094 0.000 0.987 775 Y CA -1.211 56.856 58.100 -0.055 0.000 1.044 775 Y CB 1.682 40.091 38.460 -0.086 0.000 1.245 775 Y HN -0.415 nan 8.280 nan 0.000 0.461 776 V N 3.959 123.886 119.914 0.020 0.000 2.406 776 V HA 0.284 4.397 4.120 -0.011 0.000 0.272 776 V C -0.370 175.576 176.094 -0.247 0.000 1.043 776 V CA -0.717 61.473 62.300 -0.183 0.000 0.915 776 V CB 0.978 32.608 31.823 -0.323 0.000 0.988 776 V HN 0.521 nan 8.190 nan 0.000 0.466 777 V N 6.351 126.111 119.914 -0.258 0.000 2.407 777 V HA 0.395 4.509 4.120 -0.011 0.000 0.278 777 V C -0.752 175.165 176.094 -0.295 0.000 1.037 777 V CA -0.631 61.558 62.300 -0.185 0.000 0.900 777 V CB 1.016 32.804 31.823 -0.058 0.000 0.983 777 V HN 0.698 nan 8.190 nan 0.000 0.459 778 Y N 4.625 124.943 120.300 0.030 0.000 2.335 778 Y HA 0.588 5.131 4.550 -0.011 0.000 0.338 778 Y C -0.153 175.786 175.900 0.064 0.000 0.977 778 Y CA -0.955 57.167 58.100 0.036 0.000 1.114 778 Y CB 1.736 40.219 38.460 0.039 0.000 1.182 778 Y HN 0.519 nan 8.280 nan 0.000 0.463 779 L N 5.175 126.535 121.223 0.228 0.000 2.262 779 L HA 0.461 4.795 4.340 -0.011 0.000 0.288 779 L C 0.298 177.270 176.870 0.170 0.000 1.035 779 L CA -0.385 54.564 54.840 0.182 0.000 0.820 779 L CB 0.422 42.572 42.059 0.153 0.000 1.204 779 L HN 0.733 nan 8.230 nan 0.000 0.424 780 T N 0.542 115.191 114.554 0.158 0.000 2.918 780 T HA 0.177 4.520 4.350 -0.011 0.000 0.302 780 T C 1.314 176.079 174.700 0.108 0.000 1.045 780 T CA -0.014 62.162 62.100 0.125 0.000 1.114 780 T CB 0.930 69.869 68.868 0.120 0.000 0.965 780 T HN 0.740 nan 8.240 nan 0.000 0.540 781 S N 1.145 116.901 115.700 0.093 0.000 2.515 781 S HA -0.027 4.437 4.470 -0.011 0.000 0.231 781 S C 1.334 175.978 174.600 0.074 0.000 0.987 781 S CA 0.189 58.438 58.200 0.082 0.000 0.936 781 S CB -0.423 62.823 63.200 0.076 0.000 0.766 781 S HN 0.798 nan 8.310 nan 0.000 0.528 782 K N 0.476 120.924 120.400 0.081 0.000 2.374 782 K HA 0.169 4.482 4.320 -0.011 0.000 0.196 782 K C 1.316 177.957 176.600 0.067 0.000 1.023 782 K CA 0.498 56.828 56.287 0.071 0.000 1.103 782 K CB 0.055 32.603 32.500 0.080 0.000 0.848 782 K HN 0.346 nan 8.250 nan 0.000 0.528 783 T N 0.947 115.548 114.554 0.080 0.000 2.777 783 T HA -0.068 4.275 4.350 -0.011 0.000 0.266 783 T C 1.004 175.702 174.700 -0.004 0.000 1.040 783 T CA 1.040 63.189 62.100 0.081 0.000 1.141 783 T CB 0.008 68.958 68.868 0.136 0.000 0.868 783 T HN 0.153 nan 8.240 nan 0.000 0.444 784 V N -1.888 118.014 119.914 -0.020 0.000 3.040 784 V HA 0.922 5.035 4.120 -0.011 0.000 0.312 784 V C -0.426 175.648 176.094 -0.033 0.000 1.115 784 V CA -1.989 60.254 62.300 -0.094 0.000 0.998 784 V CB 1.424 33.160 31.823 -0.144 0.000 1.042 784 V HN 0.247 nan 8.190 nan 0.000 0.433 785 A N 3.042 125.838 122.820 -0.041 0.000 2.520 785 A HA 0.504 4.817 4.320 -0.011 0.000 0.235 785 A C -1.175 176.411 177.584 0.003 0.000 1.065 785 A CA -0.288 51.742 52.037 -0.012 0.000 0.764 785 A CB -0.505 18.486 19.000 -0.015 0.000 1.002 785 A HN 0.868 nan 8.150 nan 0.000 0.502 786 P HA -0.238 nan 4.420 nan 0.000 0.216 786 P C 1.204 178.518 177.300 0.023 0.000 1.154 786 P CA 1.808 64.922 63.100 0.023 0.000 0.865 786 P CB 0.052 31.766 31.700 0.023 0.000 0.789 787 E N -0.520 119.690 120.200 0.017 0.000 2.409 787 E HA -0.156 4.188 4.350 -0.011 0.000 0.198 787 E C 0.821 177.435 176.600 0.022 0.000 1.024 787 E CA 1.069 57.481 56.400 0.019 0.000 0.861 787 E CB -1.325 28.384 29.700 0.016 0.000 0.788 787 E HN 0.474 nan 8.360 nan 0.000 0.521 788 N N 0.396 119.106 118.700 0.017 0.000 2.236 788 N HA 0.063 4.796 4.740 -0.011 0.000 0.196 788 N C 1.388 176.925 175.510 0.044 0.000 1.114 788 N CA -0.064 53.000 53.050 0.023 0.000 0.859 788 N CB 0.751 39.234 38.487 -0.007 0.000 0.982 788 N HN -0.083 nan 8.380 nan 0.000 0.493 789 V N 1.923 121.864 119.914 0.045 0.000 2.307 789 V HA -0.115 3.998 4.120 -0.011 0.000 0.245 789 V C -0.708 175.426 176.094 0.066 0.000 1.045 789 V CA 1.753 64.090 62.300 0.062 0.000 1.024 789 V CB -1.036 30.821 31.823 0.057 0.000 0.651 789 V HN 0.160 nan 8.190 nan 0.000 0.449 790 P HA -0.218 nan 4.420 nan 0.000 0.216 790 P C 1.708 179.044 177.300 0.060 0.000 1.153 790 P CA 2.185 65.317 63.100 0.052 0.000 0.858 790 P CB -0.164 31.562 31.700 0.043 0.000 0.789 791 A N -0.788 122.073 122.820 0.069 0.000 1.908 791 A HA -0.178 4.136 4.320 -0.011 0.000 0.218 791 A C 2.322 179.963 177.584 0.095 0.000 1.181 791 A CA 1.956 54.041 52.037 0.081 0.000 0.627 791 A CB -1.714 17.341 19.000 0.090 0.000 0.818 791 A HN 0.051 nan 8.150 nan 0.000 0.445 792 V N 0.748 120.731 119.914 0.115 0.000 2.343 792 V HA -0.237 3.876 4.120 -0.011 0.000 0.247 792 V C 2.431 178.575 176.094 0.084 0.000 1.051 792 V CA 1.662 64.039 62.300 0.128 0.000 1.036 792 V CB -0.723 31.203 31.823 0.172 0.000 0.654 792 V HN 0.519 nan 8.190 nan 0.000 0.451 793 I N 0.266 120.878 120.570 0.071 0.000 2.179 793 I HA -0.191 3.972 4.170 -0.011 0.000 0.242 793 I C 2.600 178.744 176.117 0.045 0.000 1.088 793 I CA 1.650 62.980 61.300 0.050 0.000 1.357 793 I CB -1.606 36.420 38.000 0.045 0.000 1.051 793 I HN 0.279 nan 8.210 nan 0.000 0.409 794 S N 0.935 116.666 115.700 0.051 0.000 2.370 794 S HA -0.119 4.344 4.470 -0.011 0.000 0.226 794 S C 2.116 176.747 174.600 0.052 0.000 1.033 794 S CA 1.260 59.489 58.200 0.049 0.000 1.011 794 S CB -0.300 62.931 63.200 0.051 0.000 0.852 794 S HN 0.352 nan 8.310 nan 0.000 0.457 795 I N 0.777 121.380 120.570 0.055 0.000 2.252 795 I HA -0.126 4.038 4.170 -0.011 0.000 0.245 795 I C 2.145 178.277 176.117 0.026 0.000 1.102 795 I CA 0.813 62.140 61.300 0.046 0.000 1.385 795 I CB -0.345 37.682 38.000 0.046 0.000 1.064 795 I HN 0.138 nan 8.210 nan 0.000 0.414 796 V N 0.783 120.712 119.914 0.024 0.000 2.295 796 V HA -0.246 3.867 4.120 -0.011 0.000 0.246 796 V C 2.511 178.609 176.094 0.006 0.000 1.049 796 V CA 1.586 63.891 62.300 0.008 0.000 1.024 796 V CB -0.690 31.138 31.823 0.009 0.000 0.648 796 V HN 0.334 nan 8.190 nan 0.000 0.447 797 K N 0.313 120.725 120.400 0.019 0.000 2.057 797 K HA -0.108 4.205 4.320 -0.011 0.000 0.207 797 K C 2.376 178.998 176.600 0.037 0.000 1.049 797 K CA 1.669 57.969 56.287 0.023 0.000 0.931 797 K CB -0.696 31.822 32.500 0.030 0.000 0.714 797 K HN 0.462 nan 8.250 nan 0.000 0.440 798 S N 1.573 117.309 115.700 0.060 0.000 2.399 798 S HA -0.070 4.393 4.470 -0.011 0.000 0.231 798 S C 1.332 175.936 174.600 0.008 0.000 1.022 798 S CA 0.852 59.122 58.200 0.117 0.000 0.983 798 S CB -0.139 63.148 63.200 0.146 0.000 0.803 798 S HN 0.321 nan 8.310 nan 0.000 0.480 799 N N 0.438 119.120 118.700 -0.029 0.000 2.313 799 N HA 0.130 4.864 4.740 -0.011 0.000 0.207 799 N C 1.061 176.522 175.510 -0.082 0.000 1.141 799 N CA 0.637 53.636 53.050 -0.085 0.000 0.830 799 N CB 0.655 39.101 38.487 -0.068 0.000 1.008 799 N HN 0.525 nan 8.380 nan 0.000 0.481 800 G N -0.043 108.720 108.800 -0.061 0.000 2.176 800 G HA2 -0.222 3.731 3.960 -0.011 0.000 0.253 800 G HA3 -0.222 3.731 3.960 -0.011 0.000 0.253 800 G C 0.466 175.350 174.900 -0.026 0.000 0.979 800 G CA 0.149 45.219 45.100 -0.051 0.000 0.641 800 G HN 0.555 nan 8.290 nan 0.000 0.530 801 G N -1.310 107.481 108.800 -0.016 0.000 2.568 801 G HA2 0.865 4.818 3.960 -0.011 0.000 0.293 801 G HA3 0.865 4.818 3.960 -0.011 0.000 0.293 801 G C -0.007 174.883 174.900 -0.017 0.000 1.347 801 G CA 0.235 45.331 45.100 -0.007 0.000 1.039 801 G HN 1.574 nan 8.290 nan 0.000 0.523 802 V N -3.577 116.317 119.914 -0.034 0.000 2.823 802 V HA 0.768 4.882 4.120 -0.011 0.000 0.312 802 V C -0.709 175.336 176.094 -0.081 0.000 1.072 802 V CA -1.226 61.043 62.300 -0.051 0.000 0.937 802 V CB 1.076 32.862 31.823 -0.061 0.000 1.013 802 V HN 0.954 nan 8.190 nan 0.000 0.430 803 C N 3.038 122.299 119.300 -0.065 0.000 2.608 803 C HA 0.876 5.329 4.460 -0.011 0.000 0.325 803 C C -0.017 174.951 174.990 -0.037 0.000 1.147 803 C CA 0.267 59.245 59.018 -0.066 0.000 1.359 803 C CB 1.142 28.878 27.740 -0.008 0.000 1.912 803 C HN 1.179 nan 8.230 nan 0.000 0.466 804 S N 2.139 117.819 115.700 -0.032 0.000 2.599 804 S HA 0.777 5.241 4.470 -0.011 0.000 0.294 804 S C -0.253 174.444 174.600 0.161 0.000 1.094 804 S CA -0.464 57.779 58.200 0.073 0.000 0.931 804 S CB 2.045 65.318 63.200 0.122 0.000 1.093 804 S HN 0.969 nan 8.310 nan 0.000 0.488 805 T N -0.167 114.475 114.554 0.146 0.000 2.918 805 T HA 0.757 5.100 4.350 -0.011 0.000 0.283 805 T C -0.721 174.071 174.700 0.153 0.000 1.001 805 T CA -0.653 61.534 62.100 0.145 0.000 1.041 805 T CB 0.739 69.667 68.868 0.099 0.000 1.028 805 T HN 0.328 nan 8.240 nan 0.000 0.511 806 L N 2.183 123.480 121.223 0.123 0.000 2.464 806 L HA 0.576 4.909 4.340 -0.011 0.000 0.266 806 L C -0.399 176.508 176.870 0.061 0.000 0.965 806 L CA -0.370 54.507 54.840 0.061 0.000 0.833 806 L CB 2.132 44.200 42.059 0.015 0.000 1.296 806 L HN 0.927 nan 8.230 nan 0.000 0.405 807 N N 2.744 121.477 118.700 0.054 0.000 2.118 807 N HA 0.224 4.957 4.740 -0.011 0.000 0.226 807 N C -0.823 174.760 175.510 0.122 0.000 1.305 807 N CA 0.521 53.621 53.050 0.084 0.000 0.890 807 N CB 0.677 39.217 38.487 0.087 0.000 1.118 807 N HN 0.304 nan 8.380 nan 0.000 0.511 808 V N -2.724 117.241 119.914 0.085 0.000 3.012 808 V HA 0.561 4.675 4.120 -0.011 0.000 0.307 808 V C -1.362 174.798 176.094 0.110 0.000 1.166 808 V CA -1.418 60.953 62.300 0.119 0.000 0.974 808 V CB 1.582 33.453 31.823 0.080 0.000 1.040 808 V HN 0.107 nan 8.190 nan 0.000 0.428 809 Y N 5.477 125.810 120.300 0.056 0.000 2.359 809 Y HA 0.690 5.233 4.550 -0.011 0.000 0.334 809 Y C 0.129 176.060 175.900 0.052 0.000 1.058 809 Y CA 0.770 58.919 58.100 0.081 0.000 1.244 809 Y CB 0.754 39.283 38.460 0.115 0.000 1.187 809 Y HN 1.142 nan 8.280 nan 0.000 0.510 810 N N 2.401 120.700 118.700 -0.668 0.000 3.106 810 N HA 0.170 4.903 4.740 -0.011 0.000 0.253 810 N C -0.349 174.851 175.510 -0.517 0.000 1.506 810 N CA -0.628 52.119 53.050 -0.504 0.000 0.876 810 N CB 0.698 39.061 38.487 -0.206 0.000 1.452 810 N HN 0.453 nan 8.380 nan 0.000 0.542 811 K N -1.762 118.467 120.400 -0.285 0.000 2.211 811 K HA -0.001 4.312 4.320 -0.011 0.000 0.203 811 K C 2.092 178.607 176.600 -0.142 0.000 1.050 811 K CA 1.469 57.638 56.287 -0.196 0.000 0.945 811 K CB -0.358 32.080 32.500 -0.104 0.000 0.732 811 K HN 0.494 nan 8.250 nan 0.000 0.451 812 R N 1.487 121.920 120.500 -0.111 0.000 2.073 812 R HA -0.045 4.288 4.340 -0.011 0.000 0.234 812 R C 2.275 178.585 176.300 0.017 0.000 1.134 812 R CA 1.691 57.777 56.100 -0.023 0.000 0.952 812 R CB -1.548 28.757 30.300 0.008 0.000 0.850 812 R HN 0.335 nan 8.270 nan 0.000 0.433 813 L N 0.151 121.303 121.223 -0.118 0.000 2.027 813 L HA 0.124 4.457 4.340 -0.011 0.000 0.206 813 L C 2.860 179.647 176.870 -0.138 0.000 1.074 813 L CA 2.193 56.929 54.840 -0.173 0.000 0.745 813 L CB -0.924 40.959 42.059 -0.293 0.000 0.898 813 L HN 0.457 nan 8.230 nan 0.000 0.433 814 A N -0.178 122.527 122.820 -0.191 0.000 1.927 814 A HA -0.309 4.004 4.320 -0.011 0.000 0.220 814 A C 2.644 180.208 177.584 -0.033 0.000 1.185 814 A CA 3.037 55.041 52.037 -0.054 0.000 0.639 814 A CB -1.075 17.914 19.000 -0.019 0.000 0.820 814 A HN 0.512 nan 8.150 nan 0.000 0.451 815 R N -0.938 119.529 120.500 -0.054 0.000 2.081 815 R HA -0.180 4.153 4.340 -0.011 0.000 0.235 815 R C 2.035 178.280 176.300 -0.091 0.000 1.131 815 R CA 2.233 58.284 56.100 -0.081 0.000 0.960 815 R CB -1.681 28.542 30.300 -0.128 0.000 0.856 815 R HN 0.848 nan 8.270 nan 0.000 0.436 816 H N 0.309 119.370 119.070 -0.014 0.000 2.353 816 H HA 0.101 4.651 4.556 -0.011 0.000 0.300 816 H C 2.211 177.547 175.328 0.013 0.000 1.090 816 H CA 1.836 57.904 56.048 0.032 0.000 1.327 816 H CB -0.010 29.828 29.762 0.126 0.000 1.383 816 H HN 0.287 nan 8.280 nan 0.000 0.508 817 L N 0.234 121.492 121.223 0.059 0.000 2.046 817 L HA -0.185 4.149 4.340 -0.011 0.000 0.208 817 L C 2.282 179.160 176.870 0.013 0.000 1.077 817 L CA 1.355 56.179 54.840 -0.026 0.000 0.747 817 L CB -0.354 41.587 42.059 -0.196 0.000 0.896 817 L HN 0.387 nan 8.230 nan 0.000 0.432 818 E N 0.127 120.332 120.200 0.009 0.000 2.058 818 E HA -0.246 4.098 4.350 -0.011 0.000 0.194 818 E C 1.665 178.273 176.600 0.013 0.000 0.997 818 E CA 1.561 57.968 56.400 0.011 0.000 0.801 818 E CB -0.057 29.642 29.700 -0.002 0.000 0.746 818 E HN 0.479 nan 8.360 nan 0.000 0.450 819 D N -0.544 119.861 120.400 0.008 0.000 2.269 819 D HA 0.032 4.666 4.640 -0.011 0.000 0.208 819 D C 1.036 177.359 176.300 0.039 0.000 0.963 819 D CA 1.091 55.096 54.000 0.009 0.000 0.864 819 D CB -0.001 40.789 40.800 -0.018 0.000 0.936 819 D HN 0.277 nan 8.370 nan 0.000 0.505 820 G N 0.726 109.567 108.800 0.068 0.000 2.725 820 G HA2 -0.275 3.679 3.960 -0.011 0.000 0.220 820 G HA3 -0.275 3.679 3.960 -0.011 0.000 0.220 820 G C -0.200 174.777 174.900 0.127 0.000 1.357 820 G CA -0.294 44.861 45.100 0.093 0.000 0.866 820 G HN 0.198 nan 8.290 nan 0.000 0.548 821 N N -2.321 116.479 118.700 0.167 0.000 2.714 821 N HA -0.046 4.687 4.740 -0.011 0.000 0.253 821 N C -0.399 175.287 175.510 0.294 0.000 1.024 821 N CA 1.200 54.361 53.050 0.185 0.000 0.726 821 N CB -0.672 37.775 38.487 -0.067 0.000 0.908 821 N HN 1.233 nan 8.380 nan 0.000 0.542 822 V N 0.361 120.499 119.914 0.374 0.000 2.588 822 V HA 0.550 4.664 4.120 -0.011 0.000 0.304 822 V C 0.060 176.323 176.094 0.281 0.000 1.042 822 V CA -0.826 61.641 62.300 0.279 0.000 0.877 822 V CB 2.271 34.244 31.823 0.249 0.000 0.996 822 V HN -0.042 nan 8.190 nan 0.000 0.425 823 V N 5.995 125.991 119.914 0.137 0.000 2.384 823 V HA 0.453 4.566 4.120 -0.011 0.000 0.287 823 V C -0.389 175.756 176.094 0.085 0.000 1.020 823 V CA -0.558 61.753 62.300 0.018 0.000 0.850 823 V CB 1.568 33.271 31.823 -0.199 0.000 0.987 823 V HN 0.606 nan 8.190 nan 0.000 0.436 824 L N 6.183 127.473 121.223 0.111 0.000 2.276 824 L HA 0.470 4.804 4.340 -0.011 0.000 0.286 824 L C -0.212 176.689 176.870 0.052 0.000 1.061 824 L CA 0.100 55.025 54.840 0.141 0.000 0.807 824 L CB 1.197 43.352 42.059 0.160 0.000 1.177 824 L HN 0.397 nan 8.230 nan 0.000 0.429 825 I N 3.598 124.231 120.570 0.105 0.000 2.330 825 I HA 0.408 4.572 4.170 -0.011 0.000 0.286 825 I C 0.362 176.571 176.117 0.152 0.000 1.025 825 I CA 0.078 61.457 61.300 0.132 0.000 1.197 825 I CB 0.630 38.733 38.000 0.172 0.000 1.358 825 I HN 0.575 nan 8.210 nan 0.000 0.467 826 T N 5.563 120.199 114.554 0.138 0.000 2.618 826 T HA 0.785 5.129 4.350 -0.011 0.000 0.286 826 T C -1.050 173.780 174.700 0.216 0.000 1.027 826 T CA -0.239 61.917 62.100 0.094 0.000 1.063 826 T CB 1.444 70.255 68.868 -0.095 0.000 1.440 826 T HN 0.772 nan 8.240 nan 0.000 0.505 827 C N 0.487 119.899 119.300 0.188 0.000 3.321 827 C HA 0.638 5.091 4.460 -0.011 0.000 0.329 827 C C 1.290 176.514 174.990 0.391 0.000 1.394 827 C CA -0.895 58.342 59.018 0.363 0.000 1.291 827 C CB 0.229 28.118 27.740 0.249 0.000 1.606 827 C HN 0.844 nan 8.230 nan 0.000 0.463 828 N N 0.488 119.473 118.700 0.476 0.000 2.223 828 N HA -0.098 4.635 4.740 -0.011 0.000 0.185 828 N C 1.228 176.864 175.510 0.210 0.000 1.016 828 N CA 1.684 54.988 53.050 0.423 0.000 0.863 828 N CB -0.127 38.586 38.487 0.376 0.000 0.983 828 N HN 0.803 nan 8.380 nan 0.000 0.429 829 E N 0.578 120.878 120.200 0.167 0.000 2.267 829 E HA -0.095 4.249 4.350 -0.011 0.000 0.197 829 E C 0.374 177.019 176.600 0.076 0.000 0.998 829 E CA 0.799 57.260 56.400 0.101 0.000 0.830 829 E CB -0.010 29.747 29.700 0.094 0.000 0.751 829 E HN 0.253 nan 8.360 nan 0.000 0.491 830 D N -1.129 119.315 120.400 0.072 0.000 2.388 830 D HA 0.059 4.693 4.640 -0.011 0.000 0.221 830 D C 0.985 177.006 176.300 -0.465 0.000 1.133 830 D CA 0.229 54.189 54.000 -0.067 0.000 0.831 830 D CB 0.249 41.076 40.800 0.046 0.000 0.962 830 D HN 0.106 nan 8.370 nan 0.000 0.502 831 S N 0.229 115.563 115.700 -0.610 0.000 2.419 831 S HA -0.240 4.223 4.470 -0.011 0.000 0.235 831 S C 1.988 175.910 174.600 -1.130 0.000 1.019 831 S CA 0.858 58.139 58.200 -1.533 0.000 0.982 831 S CB -0.787 61.782 63.200 -1.053 0.000 0.789 831 S HN 0.549 nan 8.310 nan 0.000 0.490 832 H N 1.619 120.345 119.070 -0.574 0.000 2.457 832 H HA 0.000 4.550 4.556 -0.011 0.000 0.297 832 H C 1.820 176.922 175.328 -0.378 0.000 1.092 832 H CA 1.413 57.225 56.048 -0.392 0.000 1.309 832 H CB -0.490 29.139 29.762 -0.221 0.000 1.382 832 H HN 0.488 nan 8.280 nan 0.000 0.535 833 I N 0.832 120.821 120.570 -0.968 0.000 2.185 833 I HA -0.193 3.971 4.170 -0.011 0.000 0.235 833 I C 2.565 178.291 176.117 -0.651 0.000 1.069 833 I CA 1.247 62.190 61.300 -0.595 0.000 1.354 833 I CB -0.429 37.324 38.000 -0.411 0.000 1.093 833 I HN 0.366 nan 8.210 nan 0.000 0.411 834 W N 0.721 121.585 121.300 -0.727 0.000 3.256 834 W HA 0.125 4.780 4.660 -0.008 0.000 0.269 834 W C 1.489 177.381 176.519 -1.045 0.000 1.310 834 W CA 0.374 56.990 57.345 -1.214 0.000 1.673 834 W CB -1.737 27.308 29.460 -0.691 0.000 1.115 834 W HN 0.051 nan 8.180 nan 0.000 0.686 835 T N 2.363 116.418 114.554 -0.831 0.000 2.778 835 T HA -0.291 4.053 4.350 -0.011 0.000 0.269 835 T C 1.337 175.805 174.700 -0.386 0.000 1.050 835 T CA 1.939 63.736 62.100 -0.506 0.000 1.137 835 T CB -0.415 68.144 68.868 -0.516 0.000 0.860 835 T HN 0.136 nan 8.240 nan 0.000 0.468 836 N N 0.810 119.101 118.700 -0.683 0.000 2.520 836 N HA 0.046 4.780 4.740 -0.011 0.000 0.185 836 N C 0.826 176.387 175.510 0.083 0.000 1.068 836 N CA 0.658 53.456 53.050 -0.420 0.000 0.911 836 N CB -0.291 37.845 38.487 -0.585 0.000 0.961 836 N HN 0.612 nan 8.380 nan 0.000 0.446 837 F N -1.668 118.289 119.950 0.012 0.000 2.706 837 F HA 0.247 4.767 4.527 -0.012 0.000 0.313 837 F C 1.462 177.291 175.800 0.047 0.000 1.096 837 F CA -0.782 57.242 58.000 0.041 0.000 1.219 837 F CB 0.243 39.288 39.000 0.076 0.000 1.051 837 F HN -0.130 nan 8.300 nan 0.000 0.568 838 L N 1.579 122.883 121.223 0.134 0.000 1.955 838 L HA -0.250 4.084 4.340 -0.011 0.000 0.213 838 L C 2.116 179.033 176.870 0.078 0.000 1.072 838 L CA 2.223 57.125 54.840 0.105 0.000 0.755 838 L CB -0.841 41.279 42.059 0.102 0.000 0.888 838 L HN 0.154 nan 8.230 nan 0.000 0.432 839 D N -1.446 118.990 120.400 0.060 0.000 2.104 839 D HA -0.238 4.396 4.640 -0.011 0.000 0.194 839 D C 1.899 178.231 176.300 0.054 0.000 0.994 839 D CA 1.549 55.576 54.000 0.045 0.000 0.830 839 D CB -0.078 40.741 40.800 0.031 0.000 0.959 839 D HN 0.517 nan 8.370 nan 0.000 0.452 840 N N -0.036 118.713 118.700 0.081 0.000 2.220 840 N HA -0.023 4.710 4.740 -0.011 0.000 0.182 840 N C 1.634 177.190 175.510 0.076 0.000 1.023 840 N CA 1.779 54.874 53.050 0.075 0.000 0.856 840 N CB -0.723 37.814 38.487 0.084 0.000 0.997 840 N HN 0.136 nan 8.380 nan 0.000 0.429 841 A N -0.141 122.753 122.820 0.123 0.000 2.070 841 A HA -0.005 4.309 4.320 -0.011 0.000 0.220 841 A C 2.257 179.859 177.584 0.031 0.000 1.159 841 A CA 1.399 53.496 52.037 0.102 0.000 0.656 841 A CB -0.845 18.276 19.000 0.202 0.000 0.800 841 A HN 0.399 nan 8.150 nan 0.000 0.453 842 S N -0.749 114.972 115.700 0.035 0.000 2.336 842 S HA -0.199 4.265 4.470 -0.011 0.000 0.214 842 S C 2.030 176.622 174.600 -0.015 0.000 1.032 842 S CA 1.432 59.631 58.200 -0.002 0.000 1.001 842 S CB -0.353 62.853 63.200 0.010 0.000 0.953 842 S HN 0.742 nan 8.310 nan 0.000 0.430 843 Q N 0.934 120.736 119.800 0.004 0.000 2.500 843 Q HA -0.019 4.314 4.340 -0.011 0.000 0.213 843 Q C -0.088 175.911 176.000 -0.001 0.000 0.974 843 Q CA 0.355 56.158 55.803 0.000 0.000 0.918 843 Q CB 0.033 28.776 28.738 0.010 0.000 0.980 843 Q HN 0.207 nan 8.270 nan 0.000 0.505 844 N N 0.659 119.359 118.700 -0.001 0.000 2.457 844 N HA 0.075 4.809 4.740 -0.011 0.000 0.250 844 N C -0.370 175.124 175.510 -0.026 0.000 0.982 844 N CA -0.002 53.050 53.050 0.004 0.000 0.941 844 N CB 1.106 39.610 38.487 0.028 0.000 1.120 844 N HN 0.009 nan 8.380 nan 0.000 0.505 845 K N 0.736 121.121 120.400 -0.025 0.000 2.574 845 K HA -0.033 4.280 4.320 -0.011 0.000 0.193 845 K C 1.000 177.580 176.600 -0.033 0.000 1.035 845 K CA 0.976 57.226 56.287 -0.062 0.000 0.982 845 K CB 0.209 32.695 32.500 -0.024 0.000 0.795 845 K HN 0.631 nan 8.250 nan 0.000 0.491 846 T N -2.254 112.335 114.554 0.058 0.000 3.092 846 T HA 0.274 4.617 4.350 -0.011 0.000 0.258 846 T C 0.448 175.342 174.700 0.323 0.000 1.031 846 T CA -0.368 61.876 62.100 0.239 0.000 0.925 846 T CB -0.005 68.981 68.868 0.197 0.000 1.036 846 T HN -0.095 nan 8.240 nan 0.000 0.544 847 I N 1.809 122.444 120.570 0.110 0.000 2.354 847 I HA 0.490 4.654 4.170 -0.011 0.000 0.292 847 I C -1.045 175.025 176.117 -0.078 0.000 0.989 847 I CA -1.185 60.195 61.300 0.134 0.000 1.188 847 I CB 1.398 39.452 38.000 0.091 0.000 1.342 847 I HN 0.062 nan 8.210 nan 0.000 0.457 848 F N 6.331 126.233 119.950 -0.080 0.000 2.482 848 F HA 0.507 5.026 4.527 -0.012 0.000 0.331 848 F C -0.214 175.457 175.800 -0.215 0.000 1.115 848 F CA -0.697 57.158 58.000 -0.242 0.000 0.955 848 F CB 1.481 40.188 39.000 -0.488 0.000 1.136 848 F HN 0.148 nan 8.300 nan 0.000 0.452 849 L N 4.663 125.827 121.223 -0.097 0.000 2.356 849 L HA 0.481 4.815 4.340 -0.011 0.000 0.264 849 L C -0.366 176.445 176.870 -0.098 0.000 1.029 849 L CA -0.403 54.369 54.840 -0.114 0.000 0.897 849 L CB 0.577 42.537 42.059 -0.164 0.000 1.256 849 L HN 0.527 nan 8.230 nan 0.000 0.444 850 Q N 1.669 121.380 119.800 -0.147 0.000 2.552 850 Q HA 0.489 4.822 4.340 -0.011 0.000 0.289 850 Q C -0.816 175.224 176.000 0.066 0.000 1.097 850 Q CA -0.770 54.886 55.803 -0.245 0.000 0.812 850 Q CB 2.890 31.087 28.738 -0.902 0.000 1.460 850 Q HN 0.620 nan 8.270 nan 0.000 0.452 851 N N -1.165 117.559 118.700 0.039 0.000 2.563 851 N HA 0.096 4.829 4.740 -0.011 0.000 0.288 851 N C 0.437 176.092 175.510 0.242 0.000 1.246 851 N CA -0.487 52.665 53.050 0.171 0.000 0.946 851 N CB 0.164 38.676 38.487 0.042 0.000 1.213 851 N HN 0.613 nan 8.380 nan 0.000 0.578 852 Y N -0.339 120.044 120.300 0.138 0.000 2.181 852 Y HA -0.178 4.367 4.550 -0.009 0.000 0.288 852 Y C 1.716 177.690 175.900 0.123 0.000 1.146 852 Y CA 2.087 60.265 58.100 0.129 0.000 1.164 852 Y CB -0.372 38.146 38.460 0.097 0.000 0.982 852 Y HN 0.762 nan 8.280 nan 0.000 0.515 853 D N -0.813 119.683 120.400 0.159 0.000 2.158 853 D HA -0.287 4.346 4.640 -0.011 0.000 0.197 853 D C 1.856 178.164 176.300 0.012 0.000 0.995 853 D CA 1.712 55.741 54.000 0.049 0.000 0.846 853 D CB -0.530 40.321 40.800 0.085 0.000 0.941 853 D HN 0.580 nan 8.370 nan 0.000 0.456 854 W N 0.227 121.465 121.300 -0.103 0.000 2.388 854 W HA -0.117 4.541 4.660 -0.002 0.000 0.294 854 W C 1.911 178.342 176.519 -0.147 0.000 1.212 854 W CA 0.835 58.119 57.345 -0.102 0.000 1.271 854 W CB -0.352 29.065 29.460 -0.071 0.000 1.126 854 W HN 0.107 nan 8.180 nan 0.000 0.535 855 L N 0.756 122.063 121.223 0.139 0.000 2.027 855 L HA -0.190 4.144 4.340 -0.011 0.000 0.206 855 L C 2.188 178.881 176.870 -0.295 0.000 1.074 855 L CA 1.872 56.672 54.840 -0.067 0.000 0.745 855 L CB -1.080 40.954 42.059 -0.042 0.000 0.898 855 L HN -0.043 nan 8.230 nan 0.000 0.433 856 I N 0.036 120.398 120.570 -0.347 0.000 2.163 856 I HA -0.283 3.880 4.170 -0.011 0.000 0.243 856 I C 2.479 178.454 176.117 -0.236 0.000 1.085 856 I CA 1.496 62.623 61.300 -0.288 0.000 1.347 856 I CB -1.392 36.443 38.000 -0.275 0.000 1.044 856 I HN 0.360 nan 8.210 nan 0.000 0.408 857 K N -0.062 120.182 120.400 -0.259 0.000 2.103 857 K HA -0.085 4.229 4.320 -0.011 0.000 0.204 857 K C 2.070 178.465 176.600 -0.342 0.000 1.052 857 K CA 1.518 57.652 56.287 -0.254 0.000 0.945 857 K CB -0.253 32.112 32.500 -0.224 0.000 0.722 857 K HN 0.280 nan 8.250 nan 0.000 0.443 858 T N 1.192 115.416 114.554 -0.550 0.000 2.720 858 T HA -0.118 4.225 4.350 -0.011 0.000 0.268 858 T C 2.001 176.484 174.700 -0.363 0.000 1.037 858 T CA 1.186 62.916 62.100 -0.617 0.000 1.144 858 T CB -0.165 68.038 68.868 -1.109 0.000 0.864 858 T HN -0.052 nan 8.240 nan 0.000 0.444 859 V N 1.354 121.095 119.914 -0.289 0.000 2.358 859 V HA -0.089 4.024 4.120 -0.011 0.000 0.246 859 V C 2.449 178.481 176.094 -0.103 0.000 1.047 859 V CA 1.391 63.590 62.300 -0.167 0.000 1.035 859 V CB -0.603 31.146 31.823 -0.122 0.000 0.658 859 V HN 0.443 nan 8.190 nan 0.000 0.452 860 L N -0.562 120.603 121.223 -0.096 0.000 2.131 860 L HA -0.125 4.208 4.340 -0.011 0.000 0.210 860 L C 2.622 179.465 176.870 -0.046 0.000 1.092 860 L CA 1.455 56.280 54.840 -0.025 0.000 0.759 860 L CB -0.470 41.560 42.059 -0.049 0.000 0.903 860 L HN 0.248 nan 8.230 nan 0.000 0.435 861 R N -0.676 119.758 120.500 -0.110 0.000 2.276 861 R HA 0.009 4.342 4.340 -0.011 0.000 0.196 861 R C 0.222 176.464 176.300 -0.096 0.000 0.961 861 R CA -0.017 56.022 56.100 -0.101 0.000 1.024 861 R CB 0.109 30.329 30.300 -0.134 0.000 0.940 861 R HN 0.264 nan 8.270 nan 0.000 0.480 862 Q N 0.655 120.389 119.800 -0.111 0.000 2.457 862 Q HA -0.207 4.127 4.340 -0.011 0.000 0.283 862 Q C -0.726 175.210 176.000 -0.106 0.000 1.234 862 Q CA 1.274 57.013 55.803 -0.108 0.000 0.877 862 Q CB -1.477 27.209 28.738 -0.087 0.000 1.250 862 Q HN 0.573 nan 8.270 nan 0.000 0.481 863 E N -0.487 119.634 120.200 -0.132 0.000 2.352 863 E HA 0.530 4.874 4.350 -0.011 0.000 0.280 863 E C -0.940 175.565 176.600 -0.159 0.000 0.930 863 E CA -0.603 55.731 56.400 -0.109 0.000 0.765 863 E CB 1.357 31.009 29.700 -0.080 0.000 1.219 863 E HN 0.192 nan 8.360 nan 0.000 0.434 864 I N 2.685 123.190 120.570 -0.109 0.000 2.331 864 I HA 0.183 4.347 4.170 -0.011 0.000 0.292 864 I C -0.234 175.895 176.117 0.021 0.000 0.998 864 I CA -0.634 60.600 61.300 -0.109 0.000 1.267 864 I CB 1.108 39.061 38.000 -0.079 0.000 1.386 864 I HN 0.451 nan 8.210 nan 0.000 0.476 865 D N 6.314 126.752 120.400 0.064 0.000 2.352 865 D HA 0.061 4.694 4.640 -0.011 0.000 0.245 865 D C 1.008 177.499 176.300 0.318 0.000 1.224 865 D CA -0.363 53.727 54.000 0.150 0.000 0.879 865 D CB 1.461 42.337 40.800 0.126 0.000 1.057 865 D HN 0.394 nan 8.370 nan 0.000 0.491 866 V N 1.745 121.828 119.914 0.282 0.000 3.305 866 V HA -0.029 4.084 4.120 -0.011 0.000 0.269 866 V C 0.920 177.141 176.094 0.211 0.000 1.157 866 V CA 1.109 63.648 62.300 0.399 0.000 1.157 866 V CB -0.855 31.161 31.823 0.321 0.000 0.772 866 V HN 0.379 nan 8.190 nan 0.000 0.498 867 N N 0.261 119.048 118.700 0.145 0.000 2.299 867 N HA 0.078 4.812 4.740 -0.011 0.000 0.187 867 N C 0.308 175.838 175.510 0.035 0.000 1.099 867 N CA 0.469 53.545 53.050 0.043 0.000 0.867 867 N CB 0.193 38.705 38.487 0.042 0.000 0.974 867 N HN 0.473 nan 8.380 nan 0.000 0.477 868 D N 0.695 121.189 120.400 0.158 0.000 2.639 868 D HA 0.167 4.801 4.640 -0.011 0.000 0.233 868 D C 0.726 177.096 176.300 0.117 0.000 1.161 868 D CA -0.117 53.992 54.000 0.183 0.000 1.003 868 D CB 0.181 41.179 40.800 0.329 0.000 1.034 868 D HN 0.073 nan 8.370 nan 0.000 0.514 869 R N 1.343 121.736 120.500 -0.179 0.000 2.128 869 R HA 0.207 4.540 4.340 -0.011 0.000 0.211 869 R C 0.294 176.398 176.300 -0.326 0.000 1.067 869 R CA 0.303 56.119 56.100 -0.473 0.000 1.010 869 R CB 0.657 30.513 30.300 -0.741 0.000 0.922 869 R HN 0.302 nan 8.270 nan 0.000 0.457 870 I N 1.176 121.616 120.570 -0.216 0.000 2.406 870 I HA 0.309 4.473 4.170 -0.011 0.000 0.290 870 I C 0.132 176.133 176.117 -0.194 0.000 0.999 870 I CA -1.394 59.801 61.300 -0.176 0.000 1.124 870 I CB 1.294 39.229 38.000 -0.108 0.000 1.289 870 I HN -0.005 nan 8.210 nan 0.000 0.441 871 A N 4.663 127.307 122.820 -0.293 0.000 2.531 871 A HA 0.067 4.380 4.320 -0.011 0.000 0.236 871 A C 1.014 178.381 177.584 -0.361 0.000 1.062 871 A CA -0.018 51.758 52.037 -0.436 0.000 0.760 871 A CB 0.037 18.469 19.000 -0.947 0.000 0.995 871 A HN 0.753 nan 8.150 nan 0.000 0.501 872 D N 1.201 121.452 120.400 -0.248 0.000 2.149 872 D HA -0.204 4.430 4.640 -0.011 0.000 0.198 872 D C 1.856 178.055 176.300 -0.169 0.000 0.990 872 D CA 1.982 55.889 54.000 -0.156 0.000 0.839 872 D CB -0.179 40.559 40.800 -0.104 0.000 0.948 872 D HN 0.928 nan 8.370 nan 0.000 0.460 873 E N -0.230 119.793 120.200 -0.297 0.000 2.265 873 E HA -0.162 4.181 4.350 -0.011 0.000 0.196 873 E C 1.225 177.828 176.600 0.006 0.000 0.996 873 E CA 0.796 57.079 56.400 -0.195 0.000 0.832 873 E CB -0.307 29.237 29.700 -0.260 0.000 0.756 873 E HN 0.238 nan 8.360 nan 0.000 0.491 874 F N 0.816 120.702 119.950 -0.106 0.000 2.582 874 F HA 0.439 4.960 4.527 -0.009 0.000 0.290 874 F C 2.378 178.156 175.800 -0.037 0.000 1.115 874 F CA -0.272 57.629 58.000 -0.165 0.000 1.445 874 F CB -0.658 37.926 39.000 -0.693 0.000 1.126 874 F HN 0.109 nan 8.300 nan 0.000 0.574 875 A N 0.944 123.814 122.820 0.083 0.000 1.855 875 A HA 0.048 4.362 4.320 -0.011 0.000 0.215 875 A C 2.098 179.728 177.584 0.075 0.000 1.191 875 A CA 1.672 53.742 52.037 0.054 0.000 0.613 875 A CB -1.092 17.905 19.000 -0.005 0.000 0.829 875 A HN 0.259 nan 8.150 nan 0.000 0.442 876 R N 0.000 120.539 120.500 0.065 0.000 2.786 876 R HA 0.000 4.333 4.340 -0.011 0.000 0.208 876 R CA 0.000 56.138 56.100 0.063 0.000 0.921 876 R CB 0.000 30.323 30.300 0.038 0.000 0.687 876 R HN 0.000 nan 8.270 nan 0.000 0.535