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 2clq_1_A DATA FIRST_RESID 670 DATA SEQUENCE LLEYDYEYDE NGDRVVLGKG TYGIVYAGRD LSNQVRIAIK EIPERDXXXS DATA SEQUENCE QPLHEEIALH KHLKHKNIVQ YLGSFSENGF IKIFMEQVPG GSLSALLRSK DATA SEQUENCE WGPLKDNEQT IGFYTKQILE GLKYLHDNQI VHRDIKGDNV LINTYSGVLK DATA SEQUENCE ISDFGTSKRL AGXXXXXETF TGTLQYMAPE IIDKGPRGYG KAADIWSLGC DATA SEQUENCE TIIEMATGKP PFYELGEPQA AMFKVGMFKV HPEIPESMSA EAKAFILKCF DATA SEQUENCE EPDPDKRACA NDLLVDEFLK V 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 670 L HA 0.000 nan 4.340 nan 0.000 0.249 670 L C 0.000 176.849 176.870 -0.035 0.000 1.165 670 L CA 0.000 54.820 54.840 -0.034 0.000 0.813 670 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 671 L N 2.811 124.017 121.223 -0.028 0.000 2.477 671 L HA 0.485 4.829 4.340 0.007 0.000 0.272 671 L C 0.402 177.299 176.870 0.045 0.000 1.157 671 L CA 0.423 55.243 54.840 -0.034 0.000 0.889 671 L CB 0.384 42.352 42.059 -0.152 0.000 1.158 671 L HN 0.480 nan 8.230 nan 0.000 0.473 672 E N 5.557 125.777 120.200 0.034 0.000 2.175 672 E HA 0.392 4.746 4.350 0.007 0.000 0.278 672 E C -1.518 175.143 176.600 0.101 0.000 0.969 672 E CA -0.489 55.935 56.400 0.041 0.000 0.796 672 E CB 1.596 31.285 29.700 -0.019 0.000 1.104 672 E HN 0.593 nan 8.360 nan 0.000 0.395 673 Y N -0.242 120.013 120.300 -0.075 0.000 2.625 673 Y HA 0.664 5.215 4.550 0.002 0.000 0.338 673 Y C -1.181 174.653 175.900 -0.110 0.000 1.123 673 Y CA -1.243 56.798 58.100 -0.099 0.000 1.046 673 Y CB 1.665 40.053 38.460 -0.120 0.000 1.299 673 Y HN 0.232 nan 8.280 nan 0.000 0.464 674 D N -0.313 120.036 120.400 -0.085 0.000 2.531 674 D HA 0.368 5.012 4.640 0.007 0.000 0.244 674 D C -1.592 174.658 176.300 -0.084 0.000 1.090 674 D CA -0.602 53.303 54.000 -0.160 0.000 0.989 674 D CB 2.067 42.860 40.800 -0.012 0.000 1.433 674 D HN 0.613 nan 8.370 nan 0.000 0.492 675 Y N 0.471 120.850 120.300 0.132 0.000 2.307 675 Y HA 0.298 4.849 4.550 0.002 0.000 0.324 675 Y C 0.877 176.767 175.900 -0.016 0.000 1.238 675 Y CA -0.434 57.670 58.100 0.007 0.000 1.280 675 Y CB 0.895 39.226 38.460 -0.215 0.000 1.248 675 Y HN 0.135 nan 8.280 nan 0.000 0.508 676 E N 1.110 121.351 120.200 0.069 0.000 2.331 676 E HA 0.255 4.609 4.350 0.007 0.000 0.272 676 E C -1.774 174.704 176.600 -0.202 0.000 1.036 676 E CA -0.167 56.256 56.400 0.038 0.000 0.864 676 E CB 0.402 30.127 29.700 0.041 0.000 1.035 676 E HN 0.362 nan 8.360 nan 0.000 0.408 677 Y N 1.651 122.000 120.300 0.083 0.000 2.446 677 Y HA 0.225 4.779 4.550 0.006 0.000 0.345 677 Y C 0.195 176.121 175.900 0.043 0.000 0.984 677 Y CA -1.051 57.084 58.100 0.058 0.000 1.058 677 Y CB 1.283 39.768 38.460 0.042 0.000 1.220 677 Y HN 0.536 nan 8.280 nan 0.000 0.455 678 D N -0.047 120.435 120.400 0.136 0.000 2.447 678 D HA 0.085 4.729 4.640 0.007 0.000 0.265 678 D C 0.407 176.767 176.300 0.099 0.000 1.250 678 D CA -0.370 53.685 54.000 0.091 0.000 1.046 678 D CB 0.653 41.486 40.800 0.053 0.000 1.095 678 D HN 0.528 nan 8.370 nan 0.000 0.555 679 E N -0.870 119.368 120.200 0.065 0.000 2.338 679 E HA -0.068 4.287 4.350 0.007 0.000 0.197 679 E C 0.955 177.585 176.600 0.049 0.000 1.007 679 E CA 0.747 57.178 56.400 0.052 0.000 0.849 679 E CB -0.338 29.384 29.700 0.036 0.000 0.774 679 E HN 0.332 nan 8.360 nan 0.000 0.506 680 N N -0.167 118.567 118.700 0.055 0.000 2.373 680 N HA 0.063 4.808 4.740 0.007 0.000 0.181 680 N C 0.777 176.326 175.510 0.064 0.000 1.082 680 N CA 0.933 54.013 53.050 0.049 0.000 0.885 680 N CB 1.068 39.581 38.487 0.043 0.000 0.977 680 N HN 0.308 nan 8.380 nan 0.000 0.462 681 G N 1.066 109.930 108.800 0.106 0.000 2.130 681 G HA2 -0.174 3.790 3.960 0.007 0.000 0.216 681 G HA3 -0.174 3.790 3.960 0.007 0.000 0.216 681 G C -0.764 174.275 174.900 0.232 0.000 0.999 681 G CA -0.272 44.907 45.100 0.132 0.000 0.686 681 G HN 0.208 nan 8.290 nan 0.000 0.515 682 D N -0.139 120.395 120.400 0.223 0.000 2.228 682 D HA 0.428 5.072 4.640 0.007 0.000 0.247 682 D C 0.825 177.176 176.300 0.085 0.000 0.995 682 D CA -0.649 53.459 54.000 0.180 0.000 0.903 682 D CB 0.923 41.770 40.800 0.079 0.000 1.205 682 D HN 0.214 nan 8.370 nan 0.000 0.459 683 R N 0.340 120.766 120.500 -0.123 0.000 2.585 683 R HA 0.135 4.480 4.340 0.007 0.000 0.275 683 R C -0.264 175.975 176.300 -0.101 0.000 1.018 683 R CA -0.233 55.631 56.100 -0.394 0.000 1.072 683 R CB 0.472 30.517 30.300 -0.424 0.000 0.953 683 R HN 0.177 nan 8.270 nan 0.000 0.419 684 V N 4.587 124.441 119.914 -0.099 0.000 2.521 684 V HA 0.026 4.151 4.120 0.007 0.000 0.286 684 V C 0.362 176.458 176.094 0.003 0.000 1.034 684 V CA 0.017 62.303 62.300 -0.023 0.000 1.045 684 V CB 1.274 33.088 31.823 -0.015 0.000 0.974 684 V HN 0.417 nan 8.190 nan 0.000 0.480 685 V N 7.218 127.086 119.914 -0.076 0.000 2.333 685 V HA 0.236 4.360 4.120 0.007 0.000 0.274 685 V C 0.976 176.977 176.094 -0.155 0.000 1.028 685 V CA -0.215 61.953 62.300 -0.220 0.000 0.851 685 V CB 1.343 33.013 31.823 -0.256 0.000 1.000 685 V HN 0.766 nan 8.190 nan 0.000 0.456 686 L N 4.057 125.185 121.223 -0.159 0.000 2.093 686 L HA 0.243 4.588 4.340 0.007 0.000 0.208 686 L C 1.133 177.933 176.870 -0.117 0.000 1.085 686 L CA 1.451 56.225 54.840 -0.109 0.000 0.755 686 L CB -0.149 41.856 42.059 -0.089 0.000 0.904 686 L HN 0.812 nan 8.230 nan 0.000 0.435 687 G N -1.656 107.047 108.800 -0.162 0.000 2.387 687 G HA2 0.233 4.198 3.960 0.007 0.000 0.294 687 G HA3 0.233 4.198 3.960 0.007 0.000 0.294 687 G C -1.721 173.079 174.900 -0.166 0.000 1.509 687 G CA -0.701 44.320 45.100 -0.133 0.000 0.806 687 G HN -0.258 nan 8.290 nan 0.000 0.546 688 K N 0.041 120.368 120.400 -0.122 0.000 2.263 688 K HA 0.763 5.088 4.320 0.007 0.000 0.272 688 K C 0.790 177.354 176.600 -0.061 0.000 1.033 688 K CA -0.091 56.130 56.287 -0.109 0.000 0.884 688 K CB 1.301 33.753 32.500 -0.080 0.000 1.107 688 K HN 1.199 nan 8.250 nan 0.000 0.460 689 G N 0.355 109.123 108.800 -0.052 0.000 2.532 689 G HA2 0.450 4.414 3.960 0.007 0.000 0.291 689 G HA3 0.450 4.414 3.960 0.007 0.000 0.291 689 G C 1.445 176.352 174.900 0.012 0.000 1.349 689 G CA 0.134 45.227 45.100 -0.012 0.000 1.038 689 G HN 0.726 nan 8.290 nan 0.000 0.518 690 T N -2.734 111.843 114.554 0.038 0.000 2.777 690 T HA 0.179 4.533 4.350 0.007 0.000 0.266 690 T C 1.515 176.243 174.700 0.047 0.000 1.040 690 T CA 2.827 64.957 62.100 0.051 0.000 1.141 690 T CB -0.534 68.384 68.868 0.083 0.000 0.868 690 T HN 1.348 nan 8.240 nan 0.000 0.444 691 Y N -0.128 120.203 120.300 0.052 0.000 2.738 691 Y HA 0.590 5.145 4.550 0.007 0.000 0.249 691 Y C 0.679 176.618 175.900 0.065 0.000 1.153 691 Y CA -0.346 57.788 58.100 0.056 0.000 1.165 691 Y CB 0.259 38.755 38.460 0.059 0.000 1.235 691 Y HN 0.705 nan 8.280 nan 0.000 0.559 692 G N -0.398 108.429 108.800 0.045 0.000 2.623 692 G HA2 0.555 4.519 3.960 0.007 0.000 0.290 692 G HA3 0.555 4.519 3.960 0.007 0.000 0.290 692 G C -1.501 173.383 174.900 -0.027 0.000 1.437 692 G CA -0.723 44.405 45.100 0.046 0.000 0.798 692 G HN 0.365 nan 8.290 nan 0.000 0.488 693 I N 0.289 120.818 120.570 -0.069 0.000 2.460 693 I HA 0.445 4.619 4.170 0.007 0.000 0.298 693 I C -0.213 175.688 176.117 -0.360 0.000 0.989 693 I CA -1.119 60.017 61.300 -0.273 0.000 1.173 693 I CB 2.163 39.908 38.000 -0.425 0.000 1.338 693 I HN 0.120 nan 8.210 nan 0.000 0.456 694 V N 6.275 125.950 119.914 -0.398 0.000 2.394 694 V HA 0.339 4.463 4.120 0.007 0.000 0.282 694 V C -0.734 175.112 176.094 -0.415 0.000 1.031 694 V CA -0.581 61.544 62.300 -0.291 0.000 0.881 694 V CB 0.700 32.415 31.823 -0.181 0.000 0.982 694 V HN 0.420 nan 8.190 nan 0.000 0.451 695 Y N 1.950 122.197 120.300 -0.089 0.000 2.487 695 Y HA 0.720 5.274 4.550 0.006 0.000 0.337 695 Y C 0.534 176.428 175.900 -0.008 0.000 1.076 695 Y CA -0.779 57.291 58.100 -0.049 0.000 1.115 695 Y CB 1.778 40.235 38.460 -0.005 0.000 1.235 695 Y HN 0.682 nan 8.280 nan 0.000 0.468 696 A N 1.384 124.299 122.820 0.158 0.000 2.289 696 A HA 0.731 5.055 4.320 0.007 0.000 0.298 696 A C 0.228 177.898 177.584 0.144 0.000 1.208 696 A CA 0.361 52.456 52.037 0.097 0.000 0.845 696 A CB -0.174 18.852 19.000 0.045 0.000 1.125 696 A HN 0.890 nan 8.150 nan 0.000 0.517 697 G N 1.236 110.092 108.800 0.093 0.000 3.086 697 G HA2 0.780 4.744 3.960 0.007 0.000 0.282 697 G HA3 0.780 4.744 3.960 0.007 0.000 0.282 697 G C -0.728 174.199 174.900 0.045 0.000 1.343 697 G CA -0.709 44.430 45.100 0.065 0.000 0.895 697 G HN 1.171 nan 8.290 nan 0.000 0.557 698 R N -0.527 120.004 120.500 0.052 0.000 2.680 698 R HA 0.490 4.835 4.340 0.007 0.000 0.269 698 R C -2.071 174.261 176.300 0.053 0.000 1.026 698 R CA -0.786 55.337 56.100 0.038 0.000 0.889 698 R CB 1.950 32.268 30.300 0.029 0.000 1.241 698 R HN 0.410 nan 8.270 nan 0.000 0.463 699 D N 2.565 122.977 120.400 0.019 0.000 2.317 699 D HA 0.134 4.779 4.640 0.007 0.000 0.252 699 D C 0.842 177.146 176.300 0.007 0.000 1.174 699 D CA -0.387 53.618 54.000 0.009 0.000 0.866 699 D CB 1.169 41.949 40.800 -0.032 0.000 1.127 699 D HN 0.634 nan 8.370 nan 0.000 0.467 700 L N 2.919 124.148 121.223 0.010 0.000 2.552 700 L HA -0.079 4.266 4.340 0.007 0.000 0.227 700 L C 2.241 179.105 176.870 -0.009 0.000 1.146 700 L CA 0.369 55.209 54.840 -0.002 0.000 0.858 700 L CB -0.352 41.700 42.059 -0.010 0.000 0.969 700 L HN 0.372 nan 8.230 nan 0.000 0.451 701 S N 0.566 116.259 115.700 -0.012 0.000 2.436 701 S HA -0.086 4.388 4.470 0.007 0.000 0.228 701 S C 1.310 175.902 174.600 -0.014 0.000 1.014 701 S CA 1.085 59.276 58.200 -0.015 0.000 0.950 701 S CB -0.173 63.015 63.200 -0.020 0.000 0.784 701 S HN 0.674 nan 8.310 nan 0.000 0.504 702 N N -1.015 117.677 118.700 -0.013 0.000 2.036 702 N HA 0.092 4.836 4.740 0.007 0.000 0.228 702 N C -0.187 175.317 175.510 -0.010 0.000 1.368 702 N CA 0.236 53.279 53.050 -0.012 0.000 0.846 702 N CB -0.189 38.289 38.487 -0.015 0.000 1.145 702 N HN 0.085 nan 8.380 nan 0.000 0.502 703 Q N -1.044 118.752 119.800 -0.007 0.000 2.416 703 Q HA -0.114 4.230 4.340 0.007 0.000 0.235 703 Q C -0.647 175.350 176.000 -0.005 0.000 0.773 703 Q CA 0.651 56.453 55.803 -0.003 0.000 1.286 703 Q CB -2.676 26.060 28.738 -0.002 0.000 1.556 703 Q HN 0.439 nan 8.270 nan 0.000 0.650 704 V N 1.688 121.596 119.914 -0.010 0.000 2.649 704 V HA 0.193 4.317 4.120 0.007 0.000 0.292 704 V C 1.253 177.341 176.094 -0.011 0.000 1.055 704 V CA -0.193 62.098 62.300 -0.015 0.000 1.023 704 V CB 1.182 32.993 31.823 -0.020 0.000 0.992 704 V HN 0.149 nan 8.190 nan 0.000 0.480 705 R N 4.451 124.944 120.500 -0.011 0.000 2.590 705 R HA 0.505 4.849 4.340 0.007 0.000 0.274 705 R C -0.260 176.035 176.300 -0.009 0.000 1.061 705 R CA -0.021 56.076 56.100 -0.005 0.000 1.081 705 R CB 0.424 30.719 30.300 -0.009 0.000 0.984 705 R HN 0.776 nan 8.270 nan 0.000 0.448 706 I N -1.978 118.591 120.570 -0.002 0.000 2.865 706 I HA 0.697 4.871 4.170 0.007 0.000 0.302 706 I C -0.940 175.172 176.117 -0.009 0.000 1.140 706 I CA -1.277 60.019 61.300 -0.007 0.000 1.021 706 I CB 2.464 40.466 38.000 0.002 0.000 1.233 706 I HN 0.535 nan 8.210 nan 0.000 0.427 707 A N 5.514 128.313 122.820 -0.035 0.000 2.305 707 A HA 0.856 5.181 4.320 0.007 0.000 0.322 707 A C -0.739 176.765 177.584 -0.134 0.000 1.187 707 A CA -0.539 51.464 52.037 -0.057 0.000 0.825 707 A CB 0.690 19.651 19.000 -0.064 0.000 1.164 707 A HN 0.661 nan 8.150 nan 0.000 0.498 708 I N 2.121 122.611 120.570 -0.133 0.000 2.420 708 I HA 0.291 4.466 4.170 0.007 0.000 0.282 708 I C 0.118 176.120 176.117 -0.192 0.000 1.019 708 I CA -0.212 60.904 61.300 -0.307 0.000 1.130 708 I CB 1.715 39.546 38.000 -0.282 0.000 1.262 708 I HN 0.647 nan 8.210 nan 0.000 0.454 709 K N 6.592 126.804 120.400 -0.312 0.000 2.258 709 K HA 0.360 4.685 4.320 0.007 0.000 0.284 709 K C -0.653 175.832 176.600 -0.192 0.000 1.051 709 K CA -0.279 55.872 56.287 -0.227 0.000 0.923 709 K CB 0.775 33.099 32.500 -0.294 0.000 1.046 709 K HN 0.547 nan 8.250 nan 0.000 0.474 710 E N 5.440 125.617 120.200 -0.038 0.000 2.155 710 E HA 0.287 4.642 4.350 0.007 0.000 0.264 710 E C -0.747 175.976 176.600 0.204 0.000 0.886 710 E CA -0.598 55.825 56.400 0.039 0.000 0.752 710 E CB 1.645 31.299 29.700 -0.078 0.000 1.133 710 E HN 0.486 nan 8.360 nan 0.000 0.414 711 I N 4.058 124.794 120.570 0.277 0.000 2.406 711 I HA 0.276 4.450 4.170 0.007 0.000 0.290 711 I C -2.381 173.878 176.117 0.237 0.000 0.999 711 I CA -2.661 58.783 61.300 0.241 0.000 1.124 711 I CB 1.751 39.817 38.000 0.110 0.000 1.289 711 I HN 0.157 nan 8.210 nan 0.000 0.441 712 P HA -0.000 nan 4.420 nan 0.000 0.267 712 P C -0.669 176.509 177.300 -0.204 0.000 1.205 712 P CA -0.084 62.810 63.100 -0.344 0.000 0.765 712 P CB 0.416 31.993 31.700 -0.206 0.000 0.828 713 E N 2.754 122.796 120.200 -0.264 0.000 2.052 713 E HA 0.323 4.678 4.350 0.007 0.000 0.283 713 E C -0.627 175.911 176.600 -0.104 0.000 1.071 713 E CA -0.439 55.891 56.400 -0.118 0.000 0.851 713 E CB 0.272 29.921 29.700 -0.085 0.000 1.066 713 E HN 0.020 nan 8.360 nan 0.000 0.396 714 R N 2.533 122.997 120.500 -0.060 0.000 2.937 714 R HA 0.512 4.856 4.340 0.007 0.000 0.273 714 R C -1.789 174.498 176.300 -0.021 0.000 1.176 714 R CA 0.467 56.541 56.100 -0.043 0.000 1.132 714 R CB 0.531 30.798 30.300 -0.054 0.000 1.270 714 R HN 0.863 nan 8.270 nan 0.000 0.425 720 Q N 2.628 122.429 119.800 0.002 0.000 2.167 720 Q HA 0.008 4.353 4.340 0.007 0.000 0.202 720 Q C -1.010 174.980 176.000 -0.017 0.000 0.970 720 Q CA 1.753 57.553 55.803 -0.006 0.000 0.855 720 Q CB -0.849 27.884 28.738 -0.008 0.000 0.911 720 Q HN 0.640 nan 8.270 nan 0.000 0.438 721 P HA -0.200 nan 4.420 nan 0.000 0.215 721 P C 1.459 178.733 177.300 -0.043 0.000 1.157 721 P CA 1.116 64.193 63.100 -0.038 0.000 0.874 721 P CB -0.180 31.506 31.700 -0.023 0.000 0.790 722 L N -1.652 119.568 121.223 -0.006 0.000 2.072 722 L HA -0.211 4.134 4.340 0.007 0.000 0.205 722 L C 2.655 179.540 176.870 0.026 0.000 1.079 722 L CA 1.777 56.633 54.840 0.027 0.000 0.752 722 L CB -1.090 41.004 42.059 0.059 0.000 0.906 722 L HN 0.028 nan 8.230 nan 0.000 0.436 723 H N -0.425 118.655 119.070 0.016 0.000 2.319 723 H HA -0.203 4.358 4.556 0.007 0.000 0.297 723 H C 2.321 177.636 175.328 -0.022 0.000 1.097 723 H CA 2.322 58.377 56.048 0.012 0.000 1.285 723 H CB -0.303 29.464 29.762 0.008 0.000 1.368 723 H HN 0.743 nan 8.280 nan 0.000 0.495 724 E N 0.994 121.165 120.200 -0.049 0.000 2.106 724 E HA -0.138 4.216 4.350 0.007 0.000 0.192 724 E C 2.171 178.692 176.600 -0.131 0.000 0.984 724 E CA 1.059 57.409 56.400 -0.084 0.000 0.806 724 E CB -0.539 29.110 29.700 -0.086 0.000 0.750 724 E HN 0.790 nan 8.360 nan 0.000 0.458 725 E N -0.211 119.887 120.200 -0.170 0.000 2.097 725 E HA -0.145 4.209 4.350 0.007 0.000 0.196 725 E C 2.249 178.682 176.600 -0.278 0.000 1.000 725 E CA 1.433 57.630 56.400 -0.338 0.000 0.804 725 E CB -0.190 29.221 29.700 -0.482 0.000 0.740 725 E HN 0.657 nan 8.360 nan 0.000 0.454 726 I N 0.494 121.020 120.570 -0.074 0.000 2.439 726 I HA -0.184 3.990 4.170 0.007 0.000 0.251 726 I C 2.478 178.501 176.117 -0.156 0.000 1.139 726 I CA 0.722 62.030 61.300 0.013 0.000 1.438 726 I CB -0.194 37.887 38.000 0.135 0.000 1.085 726 I HN -0.002 nan 8.210 nan 0.000 0.427 727 A N 0.827 123.571 122.820 -0.127 0.000 1.873 727 A HA -0.192 4.133 4.320 0.007 0.000 0.215 727 A C 2.274 179.726 177.584 -0.220 0.000 1.186 727 A CA 1.325 53.262 52.037 -0.168 0.000 0.616 727 A CB -0.846 18.086 19.000 -0.113 0.000 0.823 727 A HN 0.375 nan 8.150 nan 0.000 0.442 728 L N -0.964 120.146 121.223 -0.189 0.000 2.043 728 L HA -0.228 4.117 4.340 0.007 0.000 0.212 728 L C 2.210 178.906 176.870 -0.290 0.000 1.075 728 L CA 2.459 57.166 54.840 -0.222 0.000 0.752 728 L CB -0.472 41.447 42.059 -0.234 0.000 0.891 728 L HN 0.544 nan 8.230 nan 0.000 0.432 729 H N -0.689 118.183 119.070 -0.331 0.000 2.535 729 H HA 0.090 4.651 4.556 0.009 0.000 0.273 729 H C 2.228 177.275 175.328 -0.467 0.000 0.983 729 H CA 1.140 56.989 56.048 -0.332 0.000 1.238 729 H CB -0.098 29.478 29.762 -0.309 0.000 1.412 729 H HN 0.382 nan 8.280 nan 0.000 0.562 730 K N 0.661 120.778 120.400 -0.471 0.000 2.059 730 K HA -0.180 4.144 4.320 0.007 0.000 0.212 730 K C 1.199 177.763 176.600 -0.060 0.000 1.050 730 K CA 2.133 58.220 56.287 -0.334 0.000 0.927 730 K CB -0.874 31.349 32.500 -0.461 0.000 0.714 730 K HN 0.524 nan 8.250 nan 0.000 0.447 731 H N -1.082 117.988 119.070 0.001 0.000 2.528 731 H HA 0.376 4.938 4.556 0.010 0.000 0.282 731 H C -0.221 175.156 175.328 0.081 0.000 1.097 731 H CA -0.647 55.431 56.048 0.049 0.000 1.121 731 H CB -0.198 29.581 29.762 0.029 0.000 1.590 731 H HN 0.240 nan 8.280 nan 0.000 0.553 732 L N 1.756 123.070 121.223 0.152 0.000 2.313 732 L HA 0.232 4.576 4.340 0.007 0.000 0.282 732 L C 0.384 177.393 176.870 0.231 0.000 1.092 732 L CA 0.131 55.101 54.840 0.216 0.000 0.831 732 L CB 0.685 42.772 42.059 0.046 0.000 1.159 732 L HN 0.039 nan 8.230 nan 0.000 0.442 733 K N 4.170 124.697 120.400 0.213 0.000 2.615 733 K HA 0.405 4.729 4.320 0.007 0.000 0.249 733 K C -1.536 174.945 176.600 -0.197 0.000 0.977 733 K CA -0.635 55.683 56.287 0.053 0.000 0.833 733 K CB 1.349 33.898 32.500 0.082 0.000 1.208 733 K HN 0.601 nan 8.250 nan 0.000 0.443 734 H N 3.563 122.412 119.070 -0.368 0.000 3.094 734 H HA 0.085 4.645 4.556 0.007 0.000 0.346 734 H C -0.250 174.938 175.328 -0.233 0.000 1.238 734 H CA -0.402 55.350 56.048 -0.493 0.000 1.209 734 H CB 1.850 30.982 29.762 -1.051 0.000 1.911 734 H HN 0.742 nan 8.280 nan 0.000 0.540 735 K N 2.312 122.421 120.400 -0.485 0.000 2.280 735 K HA -0.088 4.237 4.320 0.007 0.000 0.202 735 K C -0.183 176.403 176.600 -0.023 0.000 1.047 735 K CA 1.773 57.928 56.287 -0.220 0.000 0.942 735 K CB -0.002 32.338 32.500 -0.267 0.000 0.739 735 K HN 0.389 nan 8.250 nan 0.000 0.457 736 N N 0.239 119.056 118.700 0.195 0.000 2.321 736 N HA 0.254 4.999 4.740 0.007 0.000 0.242 736 N C -1.198 174.401 175.510 0.148 0.000 1.141 736 N CA -0.282 52.880 53.050 0.187 0.000 0.864 736 N CB 0.505 39.110 38.487 0.197 0.000 1.100 736 N HN 0.055 nan 8.380 nan 0.000 0.510 737 I N 0.277 120.931 120.570 0.139 0.000 2.569 737 I HA 0.179 4.354 4.170 0.007 0.000 0.290 737 I C -0.307 175.888 176.117 0.130 0.000 1.088 737 I CA -0.923 60.449 61.300 0.120 0.000 1.047 737 I CB 2.225 40.289 38.000 0.107 0.000 1.237 737 I HN -0.237 nan 8.210 nan 0.000 0.421 738 V N 5.001 125.006 119.914 0.151 0.000 2.557 738 V HA -0.026 4.098 4.120 0.007 0.000 0.301 738 V C 0.382 176.583 176.094 0.178 0.000 1.026 738 V CA 0.092 62.476 62.300 0.140 0.000 1.137 738 V CB 0.644 32.547 31.823 0.134 0.000 0.917 738 V HN 0.685 nan 8.190 nan 0.000 0.484 739 Q N 4.546 124.426 119.800 0.134 0.000 2.293 739 Q HA 0.154 4.498 4.340 0.007 0.000 0.263 739 Q C -0.762 175.349 176.000 0.184 0.000 1.002 739 Q CA -0.011 55.887 55.803 0.158 0.000 0.910 739 Q CB 0.389 29.183 28.738 0.093 0.000 1.185 739 Q HN 0.638 nan 8.270 nan 0.000 0.401 740 Y N 4.654 125.040 120.300 0.144 0.000 2.402 740 Y HA 0.198 4.750 4.550 0.002 0.000 0.333 740 Y C -0.264 175.688 175.900 0.087 0.000 1.076 740 Y CA 0.127 58.298 58.100 0.118 0.000 1.299 740 Y CB 0.531 39.136 38.460 0.242 0.000 1.197 740 Y HN 0.783 nan 8.280 nan 0.000 0.517 741 L N 5.222 126.174 121.223 -0.452 0.000 2.425 741 L HA 0.491 4.835 4.340 0.007 0.000 0.215 741 L C 1.030 177.594 176.870 -0.510 0.000 1.065 741 L CA 0.537 55.180 54.840 -0.328 0.000 0.842 741 L CB 0.108 42.051 42.059 -0.193 0.000 1.033 741 L HN 0.909 nan 8.230 nan 0.000 0.474 742 G N -0.656 107.584 108.800 -0.934 0.000 2.324 742 G HA2 0.390 4.354 3.960 0.007 0.000 0.293 742 G HA3 0.390 4.354 3.960 0.007 0.000 0.293 742 G C -1.590 173.115 174.900 -0.324 0.000 1.297 742 G CA 0.090 44.848 45.100 -0.571 0.000 0.853 742 G HN 0.059 nan 8.290 nan 0.000 0.535 743 S N -1.427 114.257 115.700 -0.028 0.000 2.567 743 S HA 0.916 5.391 4.470 0.007 0.000 0.270 743 S C -0.952 173.660 174.600 0.020 0.000 1.152 743 S CA -0.348 57.809 58.200 -0.071 0.000 0.835 743 S CB 1.703 64.929 63.200 0.043 0.000 1.115 743 S HN 2.224 nan 8.310 nan 0.000 0.459 744 F N -1.697 118.387 119.950 0.223 0.000 2.858 744 F HA 0.823 5.345 4.527 -0.008 0.000 0.319 744 F C -0.572 175.316 175.800 0.148 0.000 1.166 744 F CA -0.953 57.149 58.000 0.171 0.000 0.899 744 F CB 1.004 40.105 39.000 0.168 0.000 1.332 744 F HN 0.755 nan 8.300 nan 0.000 0.461 745 S N 0.154 116.135 115.700 0.468 0.000 2.541 745 S HA 0.657 5.132 4.470 0.007 0.000 0.283 745 S C -1.008 173.816 174.600 0.373 0.000 1.196 745 S CA -0.076 58.326 58.200 0.336 0.000 1.062 745 S CB 1.400 64.716 63.200 0.195 0.000 1.009 745 S HN 0.877 nan 8.310 nan 0.000 0.502 746 E N 2.448 122.858 120.200 0.350 0.000 2.375 746 E HA 0.212 4.567 4.350 0.007 0.000 0.280 746 E C -0.508 176.264 176.600 0.287 0.000 0.972 746 E CA -0.556 56.029 56.400 0.307 0.000 0.782 746 E CB 0.699 30.661 29.700 0.436 0.000 1.229 746 E HN 0.932 nan 8.360 nan 0.000 0.439 747 N N 2.168 120.996 118.700 0.214 0.000 2.686 747 N HA -0.321 4.423 4.740 0.007 0.000 0.249 747 N C 0.627 176.284 175.510 0.244 0.000 1.082 747 N CA 1.483 54.658 53.050 0.208 0.000 0.725 747 N CB -1.679 36.936 38.487 0.213 0.000 1.009 747 N HN 1.025 nan 8.380 nan 0.000 0.545 748 G N -2.260 106.630 108.800 0.151 0.000 2.157 748 G HA2 -0.231 3.733 3.960 0.007 0.000 0.239 748 G HA3 -0.231 3.733 3.960 0.007 0.000 0.239 748 G C -0.247 174.507 174.900 -0.243 0.000 0.982 748 G CA 0.301 45.381 45.100 -0.033 0.000 0.650 748 G HN 0.451 nan 8.290 nan 0.000 0.527 749 F N -0.057 119.936 119.950 0.072 0.000 2.551 749 F HA 0.704 5.254 4.527 0.039 0.000 0.316 749 F C 0.536 176.375 175.800 0.065 0.000 1.089 749 F CA -1.263 56.771 58.000 0.058 0.000 0.915 749 F CB 1.493 40.521 39.000 0.048 0.000 1.186 749 F HN -0.059 nan 8.300 nan 0.000 0.456 750 I N 3.519 124.203 120.570 0.189 0.000 2.396 750 I HA 0.185 4.360 4.170 0.007 0.000 0.289 750 I C -0.410 175.725 176.117 0.030 0.000 1.056 750 I CA 0.049 61.417 61.300 0.114 0.000 1.365 750 I CB 0.289 38.334 38.000 0.075 0.000 1.407 750 I HN 0.391 nan 8.210 nan 0.000 0.509 751 K N 7.281 127.610 120.400 -0.118 0.000 2.274 751 K HA 0.649 4.973 4.320 0.007 0.000 0.262 751 K C -0.982 175.169 176.600 -0.748 0.000 0.961 751 K CA -0.591 55.425 56.287 -0.453 0.000 0.833 751 K CB 1.981 34.139 32.500 -0.569 0.000 1.102 751 K HN 0.414 nan 8.250 nan 0.000 0.436 752 I N 3.725 123.838 120.570 -0.763 0.000 2.362 752 I HA 0.303 4.478 4.170 0.007 0.000 0.289 752 I C -0.752 174.837 176.117 -0.879 0.000 0.994 752 I CA -0.617 60.252 61.300 -0.718 0.000 1.158 752 I CB 0.684 38.273 38.000 -0.685 0.000 1.315 752 I HN 0.379 nan 8.210 nan 0.000 0.451 753 F N 6.624 126.247 119.950 -0.545 0.000 2.404 753 F HA 0.682 5.211 4.527 0.004 0.000 0.339 753 F C 0.257 175.801 175.800 -0.427 0.000 1.105 753 F CA -0.404 57.308 58.000 -0.480 0.000 1.087 753 F CB 1.084 39.777 39.000 -0.512 0.000 1.143 753 F HN 0.235 nan 8.300 nan 0.000 0.491 754 M N 1.429 120.942 119.600 -0.145 0.000 2.618 754 M HA 0.297 4.782 4.480 0.007 0.000 0.281 754 M C -0.677 175.594 176.300 -0.049 0.000 1.267 754 M CA -1.007 54.234 55.300 -0.099 0.000 0.845 754 M CB 2.763 35.304 32.600 -0.099 0.000 1.732 754 M HN 0.662 nan 8.290 nan 0.000 0.461 755 E N 1.263 121.454 120.200 -0.016 0.000 2.404 755 E HA 0.097 4.452 4.350 0.007 0.000 0.261 755 E C -0.972 175.623 176.600 -0.009 0.000 1.074 755 E CA -0.415 55.981 56.400 -0.007 0.000 0.917 755 E CB 1.007 30.713 29.700 0.011 0.000 0.965 755 E HN 0.577 nan 8.360 nan 0.000 0.433 756 Q N 1.859 121.654 119.800 -0.009 0.000 2.293 756 Q HA 0.341 4.686 4.340 0.007 0.000 0.261 756 Q C -1.446 174.556 176.000 0.002 0.000 0.960 756 Q CA -0.895 54.904 55.803 -0.007 0.000 0.882 756 Q CB 1.831 30.562 28.738 -0.011 0.000 1.275 756 Q HN 0.524 nan 8.270 nan 0.000 0.445 757 V N 6.465 126.386 119.914 0.010 0.000 2.370 757 V HA 0.357 4.481 4.120 0.007 0.000 0.279 757 V C -2.053 174.062 176.094 0.036 0.000 1.029 757 V CA -1.465 60.852 62.300 0.029 0.000 0.870 757 V CB 1.250 33.094 31.823 0.036 0.000 0.984 757 V HN 0.781 nan 8.190 nan 0.000 0.451 758 P HA 0.482 nan 4.420 nan 0.000 0.274 758 P C 0.152 177.578 177.300 0.209 0.000 1.470 758 P CA 0.452 63.604 63.100 0.086 0.000 1.001 758 P CB 1.119 32.797 31.700 -0.035 0.000 1.332 759 G N 1.623 110.502 108.800 0.131 0.000 2.591 759 G HA2 0.512 4.476 3.960 0.007 0.000 0.104 759 G HA3 0.512 4.476 3.960 0.007 0.000 0.104 759 G C -0.725 174.176 174.900 0.001 0.000 1.097 759 G CA 0.169 45.322 45.100 0.088 0.000 1.076 759 G HN 0.694 nan 8.290 nan 0.000 0.485 760 G N -0.925 107.840 108.800 -0.057 0.000 2.570 760 G HA2 0.679 4.644 3.960 0.007 0.000 0.310 760 G HA3 0.679 4.644 3.960 0.007 0.000 0.310 760 G C -0.061 174.771 174.900 -0.113 0.000 1.266 760 G CA 0.968 46.019 45.100 -0.082 0.000 0.825 760 G HN 1.899 nan 8.290 nan 0.000 0.483 761 S N -0.407 115.225 115.700 -0.112 0.000 2.573 761 S HA 0.214 4.688 4.470 0.007 0.000 0.277 761 S C 1.505 175.992 174.600 -0.187 0.000 1.346 761 S CA 0.089 58.221 58.200 -0.113 0.000 1.034 761 S CB 1.397 64.549 63.200 -0.081 0.000 0.879 761 S HN 1.309 nan 8.310 nan 0.000 0.528 762 L N 2.558 123.681 121.223 -0.167 0.000 2.042 762 L HA -0.133 4.211 4.340 0.007 0.000 0.210 762 L C 2.601 179.358 176.870 -0.187 0.000 1.076 762 L CA 2.583 57.297 54.840 -0.209 0.000 0.749 762 L CB -1.456 40.549 42.059 -0.091 0.000 0.893 762 L HN 1.008 nan 8.230 nan 0.000 0.432 763 S N -0.469 115.171 115.700 -0.101 0.000 2.356 763 S HA -0.161 4.314 4.470 0.007 0.000 0.223 763 S C 2.136 176.669 174.600 -0.111 0.000 1.032 763 S CA 1.003 59.167 58.200 -0.060 0.000 1.005 763 S CB -1.180 62.016 63.200 -0.007 0.000 0.867 763 S HN 0.548 nan 8.310 nan 0.000 0.449 764 A N 2.039 124.774 122.820 -0.140 0.000 1.898 764 A HA 0.166 4.490 4.320 0.007 0.000 0.216 764 A C 2.351 179.784 177.584 -0.253 0.000 1.181 764 A CA 1.343 53.287 52.037 -0.154 0.000 0.620 764 A CB -0.915 18.005 19.000 -0.132 0.000 0.819 764 A HN 0.522 nan 8.150 nan 0.000 0.442 765 L N -0.614 120.357 121.223 -0.420 0.000 2.012 765 L HA -0.238 4.107 4.340 0.007 0.000 0.210 765 L C 2.632 179.126 176.870 -0.627 0.000 1.073 765 L CA 1.390 55.765 54.840 -0.776 0.000 0.748 765 L CB -0.608 40.599 42.059 -1.419 0.000 0.891 765 L HN 0.392 nan 8.230 nan 0.000 0.431 766 L N -0.727 120.282 121.223 -0.357 0.000 1.989 766 L HA -0.260 4.084 4.340 0.007 0.000 0.211 766 L C 2.843 179.679 176.870 -0.057 0.000 1.071 766 L CA 1.448 56.248 54.840 -0.067 0.000 0.749 766 L CB -0.523 41.538 42.059 0.002 0.000 0.890 766 L HN 0.238 nan 8.230 nan 0.000 0.431 767 R N -0.474 119.973 120.500 -0.090 0.000 2.073 767 R HA -0.143 4.202 4.340 0.007 0.000 0.234 767 R C 2.156 178.419 176.300 -0.061 0.000 1.134 767 R CA 2.026 58.087 56.100 -0.065 0.000 0.952 767 R CB -0.022 30.241 30.300 -0.061 0.000 0.850 767 R HN 0.211 nan 8.270 nan 0.000 0.433 768 S N -0.858 114.784 115.700 -0.096 0.000 2.497 768 S HA 0.171 4.645 4.470 0.007 0.000 0.218 768 S C 1.073 175.637 174.600 -0.061 0.000 1.023 768 S CA 0.098 58.254 58.200 -0.074 0.000 0.913 768 S CB 0.575 63.722 63.200 -0.088 0.000 0.800 768 S HN 0.228 nan 8.310 nan 0.000 0.505 769 K N -0.713 119.630 120.400 -0.095 0.000 2.485 769 K HA 0.205 4.529 4.320 0.007 0.000 0.200 769 K C 1.114 177.822 176.600 0.181 0.000 1.344 769 K CA 0.327 56.605 56.287 -0.015 0.000 0.948 769 K CB -0.086 32.341 32.500 -0.122 0.000 1.454 769 K HN 0.274 nan 8.250 nan 0.000 0.502 770 W N 1.649 122.940 121.300 -0.015 0.000 2.574 770 W HA 0.286 4.951 4.660 0.008 0.000 0.282 770 W C 1.151 177.665 176.519 -0.009 0.000 1.197 770 W CA 0.931 58.271 57.345 -0.009 0.000 1.376 770 W CB -0.866 28.593 29.460 -0.003 0.000 1.091 770 W HN 0.306 nan 8.180 nan 0.000 0.569 771 G N 0.527 109.454 108.800 0.211 0.000 2.698 771 G HA2 -0.235 3.729 3.960 0.007 0.000 0.233 771 G HA3 -0.235 3.729 3.960 0.007 0.000 0.233 771 G C -2.747 172.231 174.900 0.131 0.000 1.352 771 G CA -1.007 44.163 45.100 0.116 0.000 0.879 771 G HN -0.131 nan 8.290 nan 0.000 0.567 772 P HA 0.286 nan 4.420 nan 0.000 0.265 772 P C 0.866 178.210 177.300 0.074 0.000 1.193 772 P CA -0.232 62.907 63.100 0.064 0.000 0.765 772 P CB 0.376 32.094 31.700 0.030 0.000 0.823 773 L N 2.528 123.800 121.223 0.082 0.000 2.667 773 L HA 0.158 4.502 4.340 0.007 0.000 0.232 773 L C 1.933 178.830 176.870 0.045 0.000 1.138 773 L CA 0.456 55.333 54.840 0.063 0.000 0.921 773 L CB -1.021 41.094 42.059 0.094 0.000 1.180 773 L HN 0.497 nan 8.230 nan 0.000 0.487 774 K N 0.963 121.387 120.400 0.040 0.000 2.071 774 K HA -0.238 4.086 4.320 0.007 0.000 0.217 774 K C 0.947 177.562 176.600 0.024 0.000 1.054 774 K CA 2.147 58.451 56.287 0.029 0.000 0.937 774 K CB 0.229 32.741 32.500 0.019 0.000 0.719 774 K HN 0.295 nan 8.250 nan 0.000 0.454 775 D N -0.190 120.219 120.400 0.014 0.000 2.349 775 D HA -0.053 4.591 4.640 0.007 0.000 0.224 775 D C 0.088 176.385 176.300 -0.005 0.000 1.029 775 D CA 0.411 54.414 54.000 0.006 0.000 0.879 775 D CB -0.003 40.796 40.800 -0.001 0.000 0.906 775 D HN 0.115 nan 8.370 nan 0.000 0.528 776 N N 1.159 119.856 118.700 -0.005 0.000 2.904 776 N HA 0.047 4.791 4.740 0.007 0.000 0.257 776 N C 0.471 175.978 175.510 -0.005 0.000 1.363 776 N CA -0.056 52.975 53.050 -0.031 0.000 0.856 776 N CB 0.644 39.088 38.487 -0.072 0.000 1.166 776 N HN -0.019 nan 8.380 nan 0.000 0.499 777 E N 0.271 120.484 120.200 0.022 0.000 2.274 777 E HA -0.097 4.258 4.350 0.007 0.000 0.194 777 E C 1.106 177.682 176.600 -0.041 0.000 0.996 777 E CA 0.701 57.150 56.400 0.082 0.000 0.840 777 E CB 0.429 30.239 29.700 0.184 0.000 0.772 777 E HN 0.585 nan 8.360 nan 0.000 0.491 778 Q N 0.071 119.814 119.800 -0.094 0.000 2.050 778 Q HA -0.141 4.204 4.340 0.007 0.000 0.202 778 Q C 2.177 178.089 176.000 -0.147 0.000 0.980 778 Q CA 1.801 57.511 55.803 -0.155 0.000 0.840 778 Q CB -0.079 28.563 28.738 -0.160 0.000 0.898 778 Q HN 0.230 nan 8.270 nan 0.000 0.424 779 T N 1.419 115.892 114.554 -0.134 0.000 2.708 779 T HA -0.133 4.222 4.350 0.007 0.000 0.266 779 T C 1.911 176.641 174.700 0.050 0.000 1.037 779 T CA 1.068 63.103 62.100 -0.109 0.000 1.146 779 T CB -0.254 68.518 68.868 -0.160 0.000 0.865 779 T HN 0.196 nan 8.240 nan 0.000 0.435 780 I N 1.238 121.854 120.570 0.077 0.000 2.118 780 I HA -0.185 3.990 4.170 0.007 0.000 0.241 780 I C 2.942 179.116 176.117 0.095 0.000 1.070 780 I CA 1.567 62.960 61.300 0.155 0.000 1.327 780 I CB -0.888 37.231 38.000 0.198 0.000 1.034 780 I HN 0.343 nan 8.210 nan 0.000 0.405 781 G N 0.292 109.046 108.800 -0.077 0.000 2.440 781 G HA2 -0.319 3.646 3.960 0.007 0.000 0.218 781 G HA3 -0.319 3.646 3.960 0.007 0.000 0.218 781 G C 1.663 176.450 174.900 -0.188 0.000 1.154 781 G CA 0.611 45.517 45.100 -0.323 0.000 0.767 781 G HN 0.369 nan 8.290 nan 0.000 0.552 782 F N 0.133 119.896 119.950 -0.311 0.000 2.126 782 F HA -0.106 4.425 4.527 0.008 0.000 0.299 782 F C 2.404 177.974 175.800 -0.384 0.000 1.096 782 F CA 1.625 59.383 58.000 -0.403 0.000 1.255 782 F CB 0.030 38.683 39.000 -0.579 0.000 0.997 782 F HN 0.233 nan 8.300 nan 0.000 0.479 783 Y N -1.033 119.264 120.300 -0.004 0.000 2.397 783 Y HA -0.084 4.470 4.550 0.008 0.000 0.292 783 Y C 2.516 178.393 175.900 -0.038 0.000 1.115 783 Y CA 1.015 59.090 58.100 -0.043 0.000 1.208 783 Y CB -0.739 37.796 38.460 0.124 0.000 1.046 783 Y HN -0.116 nan 8.280 nan 0.000 0.552 784 T N 0.389 115.012 114.554 0.115 0.000 2.759 784 T HA -0.229 4.125 4.350 0.007 0.000 0.269 784 T C 1.858 176.588 174.700 0.050 0.000 1.042 784 T CA 1.629 63.790 62.100 0.102 0.000 1.140 784 T CB -0.177 68.756 68.868 0.109 0.000 0.864 784 T HN 0.237 nan 8.240 nan 0.000 0.455 785 K N 0.730 121.104 120.400 -0.043 0.000 2.097 785 K HA -0.104 4.220 4.320 0.007 0.000 0.205 785 K C 2.370 178.941 176.600 -0.049 0.000 1.050 785 K CA 1.163 57.419 56.287 -0.051 0.000 0.938 785 K CB -0.040 32.386 32.500 -0.124 0.000 0.718 785 K HN 0.410 nan 8.250 nan 0.000 0.442 786 Q N 0.322 120.064 119.800 -0.096 0.000 2.119 786 Q HA -0.115 4.229 4.340 0.007 0.000 0.201 786 Q C 2.165 178.172 176.000 0.011 0.000 0.972 786 Q CA 1.444 57.215 55.803 -0.054 0.000 0.847 786 Q CB -0.087 28.598 28.738 -0.089 0.000 0.903 786 Q HN 0.374 nan 8.270 nan 0.000 0.433 787 I N 0.618 121.205 120.570 0.029 0.000 2.226 787 I HA -0.302 3.873 4.170 0.007 0.000 0.245 787 I C 2.169 178.282 176.117 -0.006 0.000 1.100 787 I CA 1.113 62.424 61.300 0.018 0.000 1.374 787 I CB -0.222 37.801 38.000 0.038 0.000 1.057 787 I HN 0.193 nan 8.210 nan 0.000 0.413 788 L N 0.238 121.474 121.223 0.022 0.000 2.083 788 L HA -0.208 4.137 4.340 0.007 0.000 0.209 788 L C 2.471 179.334 176.870 -0.011 0.000 1.083 788 L CA 1.450 56.299 54.840 0.015 0.000 0.752 788 L CB -0.392 41.713 42.059 0.076 0.000 0.899 788 L HN 0.239 nan 8.230 nan 0.000 0.433 789 E N -0.527 119.682 120.200 0.014 0.000 2.107 789 E HA -0.141 4.213 4.350 0.007 0.000 0.191 789 E C 2.189 178.758 176.600 -0.052 0.000 0.982 789 E CA 0.860 57.288 56.400 0.046 0.000 0.809 789 E CB -0.218 29.551 29.700 0.115 0.000 0.756 789 E HN 0.538 nan 8.360 nan 0.000 0.459 790 G N 1.067 109.825 108.800 -0.069 0.000 2.418 790 G HA2 -0.231 3.733 3.960 0.007 0.000 0.217 790 G HA3 -0.231 3.733 3.960 0.007 0.000 0.217 790 G C 1.541 176.321 174.900 -0.199 0.000 1.158 790 G CA 0.412 45.393 45.100 -0.199 0.000 0.771 790 G HN 0.097 nan 8.290 nan 0.000 0.545 791 L N 0.097 121.199 121.223 -0.203 0.000 2.109 791 L HA -0.054 4.290 4.340 0.007 0.000 0.207 791 L C 3.062 179.672 176.870 -0.434 0.000 1.086 791 L CA 1.231 55.834 54.840 -0.395 0.000 0.760 791 L CB -0.405 41.397 42.059 -0.429 0.000 0.910 791 L HN 0.269 nan 8.230 nan 0.000 0.437 792 K N -0.228 120.051 120.400 -0.202 0.000 2.032 792 K HA -0.277 4.047 4.320 0.007 0.000 0.209 792 K C 2.064 178.635 176.600 -0.049 0.000 1.048 792 K CA 1.790 58.032 56.287 -0.075 0.000 0.927 792 K CB -0.815 31.686 32.500 0.002 0.000 0.712 792 K HN 0.482 nan 8.250 nan 0.000 0.441 793 Y N 0.811 120.970 120.300 -0.236 0.000 2.097 793 Y HA -0.188 4.366 4.550 0.006 0.000 0.282 793 Y C 2.054 177.866 175.900 -0.146 0.000 1.152 793 Y CA 2.353 60.313 58.100 -0.234 0.000 1.136 793 Y CB -0.233 37.892 38.460 -0.558 0.000 0.975 793 Y HN 0.108 nan 8.280 nan 0.000 0.498 794 L N -0.762 120.352 121.223 -0.182 0.000 2.017 794 L HA -0.293 4.052 4.340 0.007 0.000 0.208 794 L C 2.426 179.263 176.870 -0.055 0.000 1.073 794 L CA 1.918 56.654 54.840 -0.173 0.000 0.745 794 L CB -0.876 41.149 42.059 -0.056 0.000 0.894 794 L HN 0.417 nan 8.230 nan 0.000 0.432 795 H N -0.827 118.181 119.070 -0.103 0.000 2.389 795 H HA -0.145 4.415 4.556 0.007 0.000 0.299 795 H C 1.622 176.893 175.328 -0.094 0.000 1.081 795 H CA 0.784 56.788 56.048 -0.074 0.000 1.345 795 H CB 0.182 29.925 29.762 -0.032 0.000 1.393 795 H HN 0.313 nan 8.280 nan 0.000 0.520 796 D N 0.176 120.581 120.400 0.009 0.000 2.310 796 D HA -0.081 4.564 4.640 0.007 0.000 0.212 796 D C 0.938 177.171 176.300 -0.110 0.000 0.965 796 D CA 0.710 54.684 54.000 -0.044 0.000 0.879 796 D CB -0.173 40.603 40.800 -0.040 0.000 0.921 796 D HN 0.370 nan 8.370 nan 0.000 0.510 797 N N 1.044 119.630 118.700 -0.189 0.000 2.279 797 N HA -0.026 4.718 4.740 0.007 0.000 0.226 797 N C -0.281 175.150 175.510 -0.131 0.000 1.126 797 N CA 0.085 53.012 53.050 -0.204 0.000 0.846 797 N CB 0.662 38.933 38.487 -0.360 0.000 1.050 797 N HN -0.033 nan 8.380 nan 0.000 0.502 798 Q N -0.159 119.592 119.800 -0.083 0.000 2.475 798 Q HA -0.172 4.172 4.340 0.007 0.000 0.280 798 Q C -0.397 175.562 176.000 -0.069 0.000 1.234 798 Q CA 0.942 56.706 55.803 -0.065 0.000 0.873 798 Q CB -2.282 26.418 28.738 -0.064 0.000 1.256 798 Q HN 0.542 nan 8.270 nan 0.000 0.475 799 I N 0.333 120.873 120.570 -0.051 0.000 2.406 799 I HA 0.419 4.593 4.170 0.007 0.000 0.290 799 I C 0.724 176.869 176.117 0.046 0.000 0.999 799 I CA -1.342 59.926 61.300 -0.053 0.000 1.124 799 I CB 1.869 39.805 38.000 -0.106 0.000 1.289 799 I HN -0.056 nan 8.210 nan 0.000 0.441 800 V N 2.630 122.541 119.914 -0.004 0.000 2.539 800 V HA 0.323 4.447 4.120 0.007 0.000 0.292 800 V C 0.876 176.968 176.094 -0.003 0.000 1.045 800 V CA -0.431 61.902 62.300 0.054 0.000 0.945 800 V CB 1.624 33.443 31.823 -0.007 0.000 0.993 800 V HN 0.781 nan 8.190 nan 0.000 0.464 801 H N 4.164 123.231 119.070 -0.006 0.000 2.355 801 H HA 0.095 4.656 4.556 0.009 0.000 0.303 801 H C 1.395 176.617 175.328 -0.176 0.000 1.061 801 H CA 1.938 57.940 56.048 -0.077 0.000 1.368 801 H CB 0.357 30.111 29.762 -0.013 0.000 1.412 801 H HN 0.866 nan 8.280 nan 0.000 0.523 802 R N -0.573 119.966 120.500 0.065 0.000 3.840 802 R HA -0.155 4.189 4.340 0.007 0.000 0.464 802 R C -0.633 175.798 176.300 0.218 0.000 0.986 802 R CA 1.089 57.126 56.100 -0.105 0.000 1.305 802 R CB -1.621 28.244 30.300 -0.724 0.000 1.950 802 R HN 0.301 nan 8.270 nan 0.000 0.526 803 D N 0.292 120.947 120.400 0.425 0.000 3.256 803 D HA 0.185 4.830 4.640 0.007 0.000 0.332 803 D C -0.506 175.954 176.300 0.266 0.000 1.327 803 D CA -0.287 53.938 54.000 0.375 0.000 0.735 803 D CB 0.321 41.334 40.800 0.354 0.000 1.280 803 D HN 0.047 nan 8.370 nan 0.000 0.572 804 I N 2.436 123.080 120.570 0.122 0.000 2.517 804 I HA 0.144 4.319 4.170 0.007 0.000 0.285 804 I C 0.751 176.777 176.117 -0.152 0.000 1.106 804 I CA 0.585 61.817 61.300 -0.113 0.000 1.402 804 I CB -0.157 37.806 38.000 -0.062 0.000 1.399 804 I HN 0.230 nan 8.210 nan 0.000 0.535 805 K N 3.105 123.356 120.400 -0.248 0.000 2.672 805 K HA 0.439 4.763 4.320 0.007 0.000 0.295 805 K C 0.569 177.075 176.600 -0.156 0.000 1.042 805 K CA -0.638 55.386 56.287 -0.438 0.000 0.869 805 K CB 0.306 32.167 32.500 -1.066 0.000 1.541 805 K HN 0.281 nan 8.250 nan 0.000 0.396 806 G N 0.275 109.049 108.800 -0.043 0.000 2.432 806 G HA2 -0.214 3.750 3.960 0.007 0.000 0.219 806 G HA3 -0.214 3.750 3.960 0.007 0.000 0.219 806 G C 0.603 175.483 174.900 -0.033 0.000 1.135 806 G CA 1.166 46.269 45.100 0.005 0.000 0.767 806 G HN 0.699 nan 8.290 nan 0.000 0.550 807 D N 0.874 121.248 120.400 -0.043 0.000 2.182 807 D HA -0.073 4.571 4.640 0.007 0.000 0.201 807 D C 1.524 177.809 176.300 -0.024 0.000 0.986 807 D CA 0.756 54.736 54.000 -0.032 0.000 0.847 807 D CB -0.042 40.745 40.800 -0.023 0.000 0.942 807 D HN 0.190 nan 8.370 nan 0.000 0.467 808 N N -0.180 118.503 118.700 -0.027 0.000 2.251 808 N HA 0.055 4.799 4.740 0.007 0.000 0.217 808 N C -0.733 174.775 175.510 -0.005 0.000 1.124 808 N CA 0.037 53.096 53.050 0.014 0.000 0.843 808 N CB 1.601 40.133 38.487 0.075 0.000 1.024 808 N HN -0.042 nan 8.380 nan 0.000 0.501 809 V N 1.997 121.896 119.914 -0.026 0.000 2.407 809 V HA 0.396 4.521 4.120 0.007 0.000 0.291 809 V C -0.227 175.850 176.094 -0.028 0.000 1.018 809 V CA -0.663 61.622 62.300 -0.024 0.000 0.842 809 V CB 1.994 33.800 31.823 -0.028 0.000 0.996 809 V HN 0.014 nan 8.190 nan 0.000 0.426 810 L N 6.280 127.499 121.223 -0.008 0.000 2.295 810 L HA 0.616 4.960 4.340 0.007 0.000 0.285 810 L C -0.509 176.360 176.870 -0.003 0.000 1.035 810 L CA -0.396 54.435 54.840 -0.014 0.000 0.806 810 L CB 1.751 43.815 42.059 0.008 0.000 1.214 810 L HN 0.455 nan 8.230 nan 0.000 0.426 811 I N 3.225 123.779 120.570 -0.028 0.000 2.339 811 I HA 0.195 4.370 4.170 0.007 0.000 0.290 811 I C 0.084 176.251 176.117 0.084 0.000 0.994 811 I CA -0.462 60.847 61.300 0.015 0.000 1.191 811 I CB 1.495 39.443 38.000 -0.087 0.000 1.343 811 I HN 0.560 nan 8.210 nan 0.000 0.458 812 N N 4.780 123.568 118.700 0.148 0.000 2.399 812 N HA 0.010 4.754 4.740 0.007 0.000 0.259 812 N C 0.988 176.654 175.510 0.259 0.000 1.160 812 N CA 0.056 53.226 53.050 0.199 0.000 0.946 812 N CB 1.045 39.641 38.487 0.182 0.000 1.156 812 N HN 0.710 nan 8.380 nan 0.000 0.489 813 T N 1.207 115.914 114.554 0.254 0.000 3.148 813 T HA 0.015 4.370 4.350 0.007 0.000 0.253 813 T C 0.972 175.658 174.700 -0.024 0.000 1.134 813 T CA 0.692 62.874 62.100 0.136 0.000 1.051 813 T CB -0.317 68.567 68.868 0.027 0.000 0.959 813 T HN 0.466 nan 8.240 nan 0.000 0.525 814 Y N 1.520 121.890 120.300 0.117 0.000 2.507 814 Y HA 0.281 4.836 4.550 0.007 0.000 0.263 814 Y C 2.714 178.667 175.900 0.088 0.000 1.093 814 Y CA 0.212 58.364 58.100 0.086 0.000 1.285 814 Y CB 0.434 38.930 38.460 0.061 0.000 1.115 814 Y HN 0.443 nan 8.280 nan 0.000 0.533 815 S N -2.715 113.137 115.700 0.253 0.000 2.593 815 S HA 0.401 4.875 4.470 0.007 0.000 0.235 815 S C 1.779 176.519 174.600 0.234 0.000 1.059 815 S CA 0.374 58.691 58.200 0.195 0.000 0.953 815 S CB 0.495 63.792 63.200 0.162 0.000 0.897 815 S HN 0.443 nan 8.310 nan 0.000 0.507 816 G N 1.228 110.214 108.800 0.309 0.000 2.179 816 G HA2 -0.246 3.719 3.960 0.007 0.000 0.260 816 G HA3 -0.246 3.719 3.960 0.007 0.000 0.260 816 G C 0.061 175.208 174.900 0.413 0.000 0.977 816 G CA 0.111 45.510 45.100 0.499 0.000 0.641 816 G HN 0.840 nan 8.290 nan 0.000 0.533 817 V N 1.753 121.815 119.914 0.247 0.000 2.439 817 V HA 0.442 4.566 4.120 0.007 0.000 0.271 817 V C 0.983 177.180 176.094 0.172 0.000 1.040 817 V CA 0.018 62.407 62.300 0.149 0.000 1.002 817 V CB 1.401 33.277 31.823 0.089 0.000 1.000 817 V HN 0.486 nan 8.190 nan 0.000 0.477 818 L N 6.306 127.625 121.223 0.161 0.000 2.305 818 L HA 0.497 4.841 4.340 0.007 0.000 0.281 818 L C -0.004 176.917 176.870 0.084 0.000 1.085 818 L CA -0.226 54.696 54.840 0.136 0.000 0.813 818 L CB 0.721 42.890 42.059 0.184 0.000 1.157 818 L HN 0.577 nan 8.230 nan 0.000 0.436 819 K N 6.032 126.473 120.400 0.069 0.000 2.413 819 K HA 0.483 4.807 4.320 0.007 0.000 0.257 819 K C -0.910 175.724 176.600 0.057 0.000 0.946 819 K CA -0.454 55.874 56.287 0.068 0.000 0.823 819 K CB 1.923 34.465 32.500 0.070 0.000 1.109 819 K HN 0.557 nan 8.250 nan 0.000 0.427 820 I N 2.082 122.687 120.570 0.058 0.000 2.517 820 I HA -0.005 4.170 4.170 0.007 0.000 0.285 820 I C 0.448 176.640 176.117 0.125 0.000 1.106 820 I CA 0.122 61.450 61.300 0.047 0.000 1.402 820 I CB 1.173 39.177 38.000 0.005 0.000 1.399 820 I HN 0.494 nan 8.210 nan 0.000 0.535 821 S N 5.227 121.010 115.700 0.139 0.000 2.475 821 S HA 0.189 4.663 4.470 0.007 0.000 0.281 821 S C 0.320 175.114 174.600 0.323 0.000 1.198 821 S CA -0.595 57.720 58.200 0.191 0.000 1.063 821 S CB 0.430 63.705 63.200 0.124 0.000 0.972 821 S HN 0.777 nan 8.310 nan 0.000 0.486 822 D N 3.593 124.169 120.400 0.294 0.000 2.530 822 D HA 0.020 4.665 4.640 0.007 0.000 0.253 822 D C -0.395 175.923 176.300 0.030 0.000 1.338 822 D CA -0.313 53.782 54.000 0.157 0.000 0.806 822 D CB -0.660 40.286 40.800 0.243 0.000 1.160 822 D HN 0.444 nan 8.370 nan 0.000 0.514 823 F N 1.356 121.277 119.950 -0.049 0.000 2.466 823 F HA 0.478 5.006 4.527 0.002 0.000 0.363 823 F C 1.636 177.351 175.800 -0.140 0.000 1.109 823 F CA 1.789 59.682 58.000 -0.177 0.000 1.161 823 F CB 1.000 39.845 39.000 -0.258 0.000 1.117 823 F HN 0.245 nan 8.300 nan 0.000 0.539 824 G N 2.084 110.787 108.800 -0.162 0.000 3.180 824 G HA2 -0.294 3.671 3.960 0.007 0.000 0.197 824 G HA3 -0.294 3.671 3.960 0.007 0.000 0.197 824 G C 1.086 175.803 174.900 -0.305 0.000 1.149 824 G CA 0.187 45.217 45.100 -0.116 0.000 0.847 824 G HN 0.663 nan 8.290 nan 0.000 0.469 825 T N 0.059 114.345 114.554 -0.448 0.000 2.939 825 T HA 0.341 4.695 4.350 0.007 0.000 0.254 825 T C 1.723 175.884 174.700 -0.900 0.000 1.041 825 T CA 1.596 63.180 62.100 -0.860 0.000 1.142 825 T CB -0.376 68.100 68.868 -0.653 0.000 0.874 825 T HN 1.604 nan 8.240 nan 0.000 0.452 826 S N 0.972 116.279 115.700 -0.656 0.000 2.576 826 S HA 0.487 4.962 4.470 0.007 0.000 0.276 826 S C -0.468 173.898 174.600 -0.391 0.000 1.339 826 S CA -0.697 57.205 58.200 -0.498 0.000 1.039 826 S CB 0.783 63.764 63.200 -0.366 0.000 0.902 826 S HN 0.593 nan 8.310 nan 0.000 0.516 827 K N 0.813 121.029 120.400 -0.308 0.000 2.543 827 K HA 0.315 4.639 4.320 0.007 0.000 0.255 827 K C -0.752 175.747 176.600 -0.167 0.000 0.934 827 K CA -0.693 55.453 56.287 -0.234 0.000 0.810 827 K CB 1.947 34.310 32.500 -0.228 0.000 1.315 827 K HN 0.801 nan 8.250 nan 0.000 0.433 828 R N 3.600 124.014 120.500 -0.143 0.000 2.623 828 R HA 0.046 4.390 4.340 0.007 0.000 0.271 828 R C 1.154 177.402 176.300 -0.086 0.000 1.043 828 R CA -0.238 55.796 56.100 -0.110 0.000 1.083 828 R CB 0.416 30.654 30.300 -0.103 0.000 0.974 828 R HN 0.562 nan 8.270 nan 0.000 0.436 829 L N 3.051 124.232 121.223 -0.070 0.000 2.046 829 L HA -0.088 4.257 4.340 0.007 0.000 0.208 829 L C 1.151 177.997 176.870 -0.039 0.000 1.077 829 L CA 1.771 56.580 54.840 -0.051 0.000 0.747 829 L CB -1.166 40.864 42.059 -0.050 0.000 0.896 829 L HN 0.776 nan 8.230 nan 0.000 0.432 830 A N 0.473 123.268 122.820 -0.041 0.000 3.052 830 A HA 0.418 4.743 4.320 0.007 0.000 0.266 830 A C 1.030 178.592 177.584 -0.037 0.000 1.855 830 A CA 0.266 52.283 52.037 -0.033 0.000 1.473 830 A CB -1.262 17.719 19.000 -0.031 0.000 1.038 830 A HN 0.332 nan 8.150 nan 0.000 0.619 838 T N -0.690 113.924 114.554 0.101 0.000 2.958 838 T HA 0.275 4.630 4.350 0.007 0.000 0.256 838 T C 0.548 175.321 174.700 0.122 0.000 0.983 838 T CA -0.164 61.989 62.100 0.088 0.000 0.924 838 T CB -0.266 68.636 68.868 0.057 0.000 1.136 838 T HN 0.259 nan 8.240 nan 0.000 0.506 839 F N 4.524 124.496 119.950 0.036 0.000 2.518 839 F HA 0.464 4.994 4.527 0.006 0.000 0.359 839 F C 0.166 176.042 175.800 0.126 0.000 1.118 839 F CA 0.274 58.291 58.000 0.029 0.000 1.287 839 F CB 0.815 39.784 39.000 -0.051 0.000 1.132 839 F HN 0.258 nan 8.300 nan 0.000 0.587 840 T N 3.123 117.175 114.554 -0.836 0.000 2.921 840 T HA 0.676 5.031 4.350 0.007 0.000 0.297 840 T C 0.066 174.223 174.700 -0.905 0.000 1.013 840 T CA -0.434 61.388 62.100 -0.463 0.000 0.990 840 T CB 1.093 69.848 68.868 -0.188 0.000 1.023 840 T HN 0.898 nan 8.240 nan 0.000 0.447 841 G N 1.481 110.161 108.800 -0.200 0.000 2.485 841 G HA2 0.511 4.475 3.960 0.007 0.000 0.260 841 G HA3 0.511 4.475 3.960 0.007 0.000 0.260 841 G C -0.156 174.764 174.900 0.034 0.000 1.459 841 G CA -0.719 44.390 45.100 0.015 0.000 1.060 841 G HN 0.911 nan 8.290 nan 0.000 0.546 842 T N 1.375 116.018 114.554 0.149 0.000 2.884 842 T HA 0.189 4.543 4.350 0.007 0.000 0.298 842 T C 1.595 176.442 174.700 0.244 0.000 0.998 842 T CA -0.691 61.516 62.100 0.179 0.000 1.124 842 T CB 1.331 70.323 68.868 0.206 0.000 0.931 842 T HN 0.160 nan 8.240 nan 0.000 0.531 843 L N 2.308 123.625 121.223 0.158 0.000 2.046 843 L HA -0.102 4.243 4.340 0.007 0.000 0.208 843 L C 2.489 179.443 176.870 0.141 0.000 1.077 843 L CA 1.895 56.782 54.840 0.079 0.000 0.747 843 L CB -1.109 40.944 42.059 -0.010 0.000 0.896 843 L HN 0.753 nan 8.230 nan 0.000 0.432 844 Q N -1.699 118.240 119.800 0.232 0.000 2.369 844 Q HA -0.134 4.210 4.340 0.007 0.000 0.206 844 Q C 1.188 177.339 176.000 0.253 0.000 0.963 844 Q CA 1.004 56.945 55.803 0.229 0.000 0.894 844 Q CB 0.066 28.889 28.738 0.142 0.000 0.965 844 Q HN 0.495 nan 8.270 nan 0.000 0.475 845 Y N -1.016 119.493 120.300 0.348 0.000 2.467 845 Y HA 0.264 4.819 4.550 0.009 0.000 0.250 845 Y C 0.374 176.569 175.900 0.492 0.000 1.155 845 Y CA -0.412 57.946 58.100 0.429 0.000 1.249 845 Y CB 0.432 39.082 38.460 0.317 0.000 1.146 845 Y HN 0.061 nan 8.280 nan 0.000 0.524 846 M N 1.587 121.450 119.600 0.439 0.000 2.146 846 M HA 0.476 4.960 4.480 0.007 0.000 0.352 846 M C 0.323 176.556 176.300 -0.111 0.000 1.343 846 M CA -0.454 54.959 55.300 0.189 0.000 1.115 846 M CB 0.389 33.025 32.600 0.059 0.000 1.657 846 M HN 0.239 nan 8.290 nan 0.000 0.471 847 A N 7.857 130.454 122.820 -0.373 0.000 2.520 847 A HA 0.254 4.579 4.320 0.007 0.000 0.235 847 A C -1.804 175.313 177.584 -0.778 0.000 1.065 847 A CA -1.120 50.290 52.037 -1.045 0.000 0.764 847 A CB -0.513 18.213 19.000 -0.457 0.000 1.002 847 A HN 0.751 nan 8.150 nan 0.000 0.502 848 P HA -0.255 nan 4.420 nan 0.000 0.214 848 P C 0.997 178.094 177.300 -0.338 0.000 1.163 848 P CA 1.979 64.768 63.100 -0.518 0.000 0.889 848 P CB -0.181 31.253 31.700 -0.443 0.000 0.790 849 E N -0.133 119.888 120.200 -0.297 0.000 2.200 849 E HA -0.230 4.125 4.350 0.007 0.000 0.211 849 E C 1.941 178.388 176.600 -0.255 0.000 1.048 849 E CA 1.451 57.717 56.400 -0.224 0.000 0.851 849 E CB -1.131 28.456 29.700 -0.188 0.000 0.747 849 E HN 0.183 nan 8.360 nan 0.000 0.462 850 I N 0.933 121.302 120.570 -0.336 0.000 2.286 850 I HA -0.146 4.028 4.170 0.007 0.000 0.245 850 I C 2.561 178.507 176.117 -0.285 0.000 1.104 850 I CA 1.019 62.084 61.300 -0.391 0.000 1.397 850 I CB -0.926 36.744 38.000 -0.549 0.000 1.072 850 I HN 0.170 nan 8.210 nan 0.000 0.417 851 I N 1.665 122.074 120.570 -0.268 0.000 2.226 851 I HA -0.322 3.852 4.170 0.007 0.000 0.245 851 I C 2.261 178.267 176.117 -0.184 0.000 1.100 851 I CA 2.120 63.281 61.300 -0.230 0.000 1.374 851 I CB -0.471 37.379 38.000 -0.249 0.000 1.057 851 I HN 0.329 nan 8.210 nan 0.000 0.413 852 D N 0.577 120.874 120.400 -0.173 0.000 2.162 852 D HA -0.147 4.498 4.640 0.007 0.000 0.205 852 D C 2.057 178.290 176.300 -0.112 0.000 0.964 852 D CA 1.035 54.958 54.000 -0.128 0.000 0.847 852 D CB -0.097 40.635 40.800 -0.113 0.000 0.988 852 D HN 0.135 nan 8.370 nan 0.000 0.480 853 K N -0.281 120.042 120.400 -0.128 0.000 2.323 853 K HA 0.278 4.602 4.320 0.007 0.000 0.197 853 K C 1.030 177.569 176.600 -0.102 0.000 1.043 853 K CA 0.495 56.719 56.287 -0.105 0.000 0.997 853 K CB 0.475 32.911 32.500 -0.106 0.000 0.807 853 K HN 0.323 nan 8.250 nan 0.000 0.497 854 G N 1.000 109.719 108.800 -0.135 0.000 2.725 854 G HA2 -0.206 3.758 3.960 0.007 0.000 0.220 854 G HA3 -0.206 3.758 3.960 0.007 0.000 0.220 854 G C -2.299 172.530 174.900 -0.119 0.000 1.357 854 G CA -0.514 44.518 45.100 -0.114 0.000 0.866 854 G HN -0.096 nan 8.290 nan 0.000 0.548 855 P HA -0.061 nan 4.420 nan 0.000 0.218 855 P C 2.329 179.705 177.300 0.127 0.000 1.146 855 P CA 3.255 66.442 63.100 0.144 0.000 0.813 855 P CB -0.280 31.535 31.700 0.192 0.000 0.778 856 R N 0.062 120.583 120.500 0.035 0.000 2.139 856 R HA -0.070 4.275 4.340 0.007 0.000 0.243 856 R C 2.349 178.649 176.300 -0.001 0.000 1.145 856 R CA 2.004 58.116 56.100 0.021 0.000 0.976 856 R CB -2.357 27.939 30.300 -0.006 0.000 0.866 856 R HN 0.403 nan 8.270 nan 0.000 0.449 857 G N -1.656 107.098 108.800 -0.076 0.000 2.920 857 G HA2 0.149 4.113 3.960 0.007 0.000 0.208 857 G HA3 0.149 4.113 3.960 0.007 0.000 0.208 857 G C 0.161 174.987 174.900 -0.122 0.000 1.159 857 G CA -0.412 44.615 45.100 -0.122 0.000 0.784 857 G HN 0.618 nan 8.290 nan 0.000 0.535 858 Y N 0.889 121.189 120.300 0.001 0.000 2.496 858 Y HA 0.388 4.943 4.550 0.009 0.000 0.334 858 Y C 1.156 177.049 175.900 -0.012 0.000 1.080 858 Y CA 0.466 58.574 58.100 0.014 0.000 1.355 858 Y CB 1.125 39.612 38.460 0.045 0.000 1.193 858 Y HN 0.144 nan 8.280 nan 0.000 0.523 859 G N 2.564 111.461 108.800 0.162 0.000 2.827 859 G HA2 0.232 4.196 3.960 0.007 0.000 0.296 859 G HA3 0.232 4.196 3.960 0.007 0.000 0.296 859 G C -0.198 174.697 174.900 -0.008 0.000 1.362 859 G CA -0.894 44.231 45.100 0.042 0.000 0.809 859 G HN 0.503 nan 8.290 nan 0.000 0.522 860 K N -0.355 119.935 120.400 -0.183 0.000 2.032 860 K HA -0.115 4.209 4.320 0.007 0.000 0.209 860 K C 2.796 179.332 176.600 -0.106 0.000 1.048 860 K CA 1.712 57.724 56.287 -0.458 0.000 0.927 860 K CB -0.319 31.785 32.500 -0.659 0.000 0.712 860 K HN 0.430 nan 8.250 nan 0.000 0.441 861 A N 1.735 124.539 122.820 -0.025 0.000 1.940 861 A HA -0.277 4.047 4.320 0.007 0.000 0.221 861 A C 2.408 180.082 177.584 0.151 0.000 1.190 861 A CA 2.322 54.398 52.037 0.066 0.000 0.647 861 A CB -0.965 18.063 19.000 0.047 0.000 0.821 861 A HN 0.408 nan 8.150 nan 0.000 0.457 862 A N -0.813 122.100 122.820 0.154 0.000 2.019 862 A HA -0.153 4.171 4.320 0.007 0.000 0.219 862 A C 1.728 179.510 177.584 0.330 0.000 1.164 862 A CA 1.825 53.999 52.037 0.228 0.000 0.644 862 A CB -0.475 18.665 19.000 0.233 0.000 0.805 862 A HN 0.489 nan 8.150 nan 0.000 0.449 863 D N -0.165 120.415 120.400 0.301 0.000 2.183 863 D HA -0.068 4.577 4.640 0.007 0.000 0.203 863 D C 1.784 178.237 176.300 0.255 0.000 0.969 863 D CA 0.697 54.883 54.000 0.311 0.000 0.842 863 D CB -0.092 40.944 40.800 0.395 0.000 0.957 863 D HN 0.348 nan 8.370 nan 0.000 0.484 864 I N 0.154 120.864 120.570 0.233 0.000 2.353 864 I HA -0.175 4.000 4.170 0.007 0.000 0.248 864 I C 2.357 178.530 176.117 0.093 0.000 1.119 864 I CA 0.508 61.884 61.300 0.127 0.000 1.417 864 I CB -1.083 36.967 38.000 0.083 0.000 1.078 864 I HN 0.251 nan 8.210 nan 0.000 0.421 865 W N 2.316 123.635 121.300 0.031 0.000 2.335 865 W HA -0.240 4.424 4.660 0.007 0.000 0.311 865 W C 2.505 179.103 176.519 0.132 0.000 1.213 865 W CA 1.929 59.312 57.345 0.064 0.000 1.274 865 W CB -0.370 29.197 29.460 0.179 0.000 1.148 865 W HN 0.090 nan 8.180 nan 0.000 0.498 866 S N 1.202 117.192 115.700 0.483 0.000 2.382 866 S HA -0.231 4.244 4.470 0.007 0.000 0.228 866 S C 1.712 176.469 174.600 0.262 0.000 1.027 866 S CA 1.478 59.946 58.200 0.446 0.000 0.991 866 S CB -0.855 62.592 63.200 0.410 0.000 0.823 866 S HN 0.273 nan 8.310 nan 0.000 0.469 867 L N 2.302 123.605 121.223 0.134 0.000 1.971 867 L HA -0.082 4.262 4.340 0.007 0.000 0.215 867 L C 2.332 179.189 176.870 -0.021 0.000 1.072 867 L CA 2.314 57.190 54.840 0.060 0.000 0.758 867 L CB -1.472 40.605 42.059 0.031 0.000 0.889 867 L HN 0.306 nan 8.230 nan 0.000 0.433 868 G N -1.208 107.439 108.800 -0.256 0.000 2.505 868 G HA2 -0.341 3.623 3.960 0.007 0.000 0.220 868 G HA3 -0.341 3.623 3.960 0.007 0.000 0.220 868 G C 1.583 176.354 174.900 -0.214 0.000 1.145 868 G CA 1.276 46.002 45.100 -0.623 0.000 0.761 868 G HN 0.589 nan 8.290 nan 0.000 0.571 869 C N 0.318 119.625 119.300 0.011 0.000 2.440 869 C HA 0.029 4.493 4.460 0.007 0.000 0.278 869 C C 3.202 178.285 174.990 0.155 0.000 1.295 869 C CA 1.406 60.504 59.018 0.133 0.000 1.738 869 C CB -0.991 26.819 27.740 0.117 0.000 1.987 869 C HN 0.454 nan 8.230 nan 0.000 0.492 870 T N 1.355 116.066 114.554 0.261 0.000 2.867 870 T HA -0.032 4.323 4.350 0.007 0.000 0.268 870 T C 1.564 176.359 174.700 0.159 0.000 1.057 870 T CA 1.139 63.399 62.100 0.267 0.000 1.136 870 T CB -0.228 68.773 68.868 0.221 0.000 0.874 870 T HN 0.511 nan 8.240 nan 0.000 0.466 871 I N 0.573 121.209 120.570 0.109 0.000 2.353 871 I HA -0.081 4.094 4.170 0.007 0.000 0.248 871 I C 2.058 178.220 176.117 0.074 0.000 1.119 871 I CA 0.678 62.035 61.300 0.094 0.000 1.417 871 I CB -0.270 37.773 38.000 0.072 0.000 1.078 871 I HN 0.173 nan 8.210 nan 0.000 0.421 872 I N 0.834 121.441 120.570 0.062 0.000 2.252 872 I HA -0.262 3.912 4.170 0.007 0.000 0.245 872 I C 2.511 178.644 176.117 0.026 0.000 1.102 872 I CA 1.507 62.822 61.300 0.026 0.000 1.385 872 I CB -1.144 36.845 38.000 -0.018 0.000 1.064 872 I HN 0.372 nan 8.210 nan 0.000 0.414 873 E N 0.865 121.100 120.200 0.057 0.000 2.049 873 E HA -0.261 4.094 4.350 0.007 0.000 0.198 873 E C 2.394 179.047 176.600 0.088 0.000 1.007 873 E CA 1.675 58.125 56.400 0.083 0.000 0.809 873 E CB -0.024 29.777 29.700 0.169 0.000 0.749 873 E HN 0.346 nan 8.360 nan 0.000 0.450 874 M N 0.118 119.788 119.600 0.116 0.000 2.065 874 M HA -0.222 4.263 4.480 0.007 0.000 0.259 874 M C 2.514 178.879 176.300 0.109 0.000 1.071 874 M CA 1.873 57.258 55.300 0.141 0.000 1.109 874 M CB -0.347 32.354 32.600 0.168 0.000 1.313 874 M HN 0.246 nan 8.290 nan 0.000 0.408 875 A N -0.014 122.853 122.820 0.079 0.000 1.933 875 A HA -0.154 4.171 4.320 0.007 0.000 0.218 875 A C 2.188 179.793 177.584 0.034 0.000 1.175 875 A CA 2.205 54.274 52.037 0.054 0.000 0.628 875 A CB -1.125 17.896 19.000 0.034 0.000 0.814 875 A HN 0.647 nan 8.150 nan 0.000 0.444 876 T N -4.693 109.873 114.554 0.020 0.000 3.051 876 T HA 0.377 4.731 4.350 0.007 0.000 0.255 876 T C 1.451 176.143 174.700 -0.014 0.000 1.085 876 T CA 1.125 63.222 62.100 -0.004 0.000 1.109 876 T CB -0.140 68.714 68.868 -0.024 0.000 0.921 876 T HN 1.718 nan 8.240 nan 0.000 0.488 877 G N 0.787 109.593 108.800 0.011 0.000 2.176 877 G HA2 -0.217 3.748 3.960 0.007 0.000 0.252 877 G HA3 -0.217 3.748 3.960 0.007 0.000 0.252 877 G C -0.138 174.726 174.900 -0.060 0.000 1.024 877 G CA 0.423 45.525 45.100 0.003 0.000 0.755 877 G HN 0.809 nan 8.290 nan 0.000 0.507 878 K N -0.557 119.801 120.400 -0.070 0.000 2.551 878 K HA 0.621 4.945 4.320 0.007 0.000 0.269 878 K C -2.721 173.868 176.600 -0.019 0.000 0.949 878 K CA -1.943 54.250 56.287 -0.157 0.000 0.849 878 K CB 2.245 34.551 32.500 -0.322 0.000 1.411 878 K HN -0.081 nan 8.250 nan 0.000 0.432 879 P HA 0.074 nan 4.420 nan 0.000 0.267 879 P C -2.534 174.799 177.300 0.055 0.000 1.200 879 P CA -0.872 62.304 63.100 0.126 0.000 0.772 879 P CB -0.122 31.720 31.700 0.236 0.000 0.855 880 P HA -0.031 nan 4.420 nan 0.000 0.264 880 P C -0.194 177.112 177.300 0.010 0.000 1.193 880 P CA 0.504 63.472 63.100 -0.220 0.000 0.763 880 P CB -0.169 31.292 31.700 -0.400 0.000 0.810 881 F N -0.344 119.616 119.950 0.017 0.000 2.988 881 F HA -0.255 4.277 4.527 0.007 0.000 0.287 881 F C 1.475 177.317 175.800 0.070 0.000 0.781 881 F CA 0.496 58.516 58.000 0.033 0.000 1.221 881 F CB -3.138 35.868 39.000 0.010 0.000 1.392 881 F HN 0.352 nan 8.300 nan 0.000 0.425 882 Y N 1.254 121.622 120.300 0.114 0.000 2.139 882 Y HA -0.324 4.230 4.550 0.007 0.000 0.282 882 Y C 2.057 178.009 175.900 0.086 0.000 1.179 882 Y CA 2.548 60.700 58.100 0.086 0.000 1.161 882 Y CB -0.043 38.447 38.460 0.050 0.000 0.970 882 Y HN 0.328 nan 8.280 nan 0.000 0.511 883 E N 0.622 120.908 120.200 0.142 0.000 2.118 883 E HA -0.223 4.131 4.350 0.007 0.000 0.195 883 E C 2.048 178.645 176.600 -0.005 0.000 0.992 883 E CA 1.760 58.196 56.400 0.060 0.000 0.804 883 E CB -0.801 28.972 29.700 0.122 0.000 0.741 883 E HN 0.534 nan 8.360 nan 0.000 0.458 884 L N -0.273 120.982 121.223 0.054 0.000 2.353 884 L HA -0.028 4.317 4.340 0.007 0.000 0.220 884 L C 1.535 178.391 176.870 -0.023 0.000 1.133 884 L CA 0.751 55.613 54.840 0.038 0.000 0.798 884 L CB -0.956 41.147 42.059 0.073 0.000 0.922 884 L HN 0.442 nan 8.230 nan 0.000 0.445 885 G N -0.078 108.666 108.800 -0.093 0.000 2.848 885 G HA2 -0.241 3.723 3.960 0.007 0.000 0.246 885 G HA3 -0.241 3.723 3.960 0.007 0.000 0.246 885 G C -0.141 174.716 174.900 -0.072 0.000 1.374 885 G CA -0.378 44.651 45.100 -0.118 0.000 0.982 885 G HN 0.282 nan 8.290 nan 0.000 0.563 886 E N 2.667 122.850 120.200 -0.028 0.000 2.529 886 E HA 0.196 4.550 4.350 0.007 0.000 0.259 886 E C -1.381 175.229 176.600 0.017 0.000 0.966 886 E CA -0.639 55.763 56.400 0.003 0.000 0.937 886 E CB 1.065 30.777 29.700 0.021 0.000 0.923 886 E HN 0.171 nan 8.360 nan 0.000 0.468 887 P HA -0.286 nan 4.420 nan 0.000 0.217 887 P C 1.274 178.570 177.300 -0.008 0.000 1.151 887 P CA 1.575 64.699 63.100 0.040 0.000 0.849 887 P CB 0.078 31.815 31.700 0.061 0.000 0.787 888 Q N -0.949 118.846 119.800 -0.008 0.000 2.291 888 Q HA -0.048 4.296 4.340 0.007 0.000 0.205 888 Q C 1.988 177.999 176.000 0.018 0.000 0.970 888 Q CA 1.348 57.116 55.803 -0.059 0.000 0.876 888 Q CB -0.952 27.798 28.738 0.020 0.000 0.935 888 Q HN 0.087 nan 8.270 nan 0.000 0.455 889 A N 1.786 124.654 122.820 0.079 0.000 1.908 889 A HA -0.096 4.229 4.320 0.007 0.000 0.218 889 A C 2.474 180.007 177.584 -0.086 0.000 1.181 889 A CA 1.741 53.828 52.037 0.082 0.000 0.627 889 A CB -1.046 17.975 19.000 0.036 0.000 0.818 889 A HN 0.589 nan 8.150 nan 0.000 0.445 890 A N -0.853 121.840 122.820 -0.212 0.000 1.940 890 A HA -0.182 4.142 4.320 0.007 0.000 0.219 890 A C 2.265 179.555 177.584 -0.490 0.000 1.176 890 A CA 1.981 53.675 52.037 -0.572 0.000 0.631 890 A CB -0.497 18.257 19.000 -0.411 0.000 0.814 890 A HN 0.586 nan 8.150 nan 0.000 0.446 891 M N -1.624 117.775 119.600 -0.334 0.000 2.123 891 M HA -0.037 4.448 4.480 0.007 0.000 0.263 891 M C 1.991 178.049 176.300 -0.402 0.000 1.069 891 M CA 1.602 56.675 55.300 -0.378 0.000 1.133 891 M CB -0.326 31.988 32.600 -0.477 0.000 1.356 891 M HN 0.448 nan 8.290 nan 0.000 0.415 892 F N 0.723 120.549 119.950 -0.207 0.000 2.095 892 F HA -0.270 4.262 4.527 0.008 0.000 0.298 892 F C 2.575 178.176 175.800 -0.330 0.000 1.104 892 F CA 1.548 59.406 58.000 -0.237 0.000 1.232 892 F CB -0.510 38.375 39.000 -0.192 0.000 0.987 892 F HN 0.130 nan 8.300 nan 0.000 0.475 893 K N 0.276 120.601 120.400 -0.125 0.000 2.026 893 K HA -0.146 4.178 4.320 0.007 0.000 0.208 893 K C 2.000 178.505 176.600 -0.159 0.000 1.048 893 K CA 1.431 57.626 56.287 -0.155 0.000 0.929 893 K CB -0.387 32.053 32.500 -0.099 0.000 0.713 893 K HN 0.040 nan 8.250 nan 0.000 0.439 894 V N 0.334 120.127 119.914 -0.201 0.000 2.343 894 V HA -0.192 3.932 4.120 0.007 0.000 0.247 894 V C 2.301 178.310 176.094 -0.142 0.000 1.051 894 V CA 2.190 64.441 62.300 -0.083 0.000 1.036 894 V CB -0.831 30.975 31.823 -0.028 0.000 0.654 894 V HN 0.549 nan 8.190 nan 0.000 0.451 895 G N -0.939 107.736 108.800 -0.208 0.000 2.421 895 G HA2 -0.228 3.737 3.960 0.007 0.000 0.216 895 G HA3 -0.228 3.737 3.960 0.007 0.000 0.216 895 G C 1.583 176.360 174.900 -0.205 0.000 1.171 895 G CA 0.928 45.906 45.100 -0.203 0.000 0.775 895 G HN 0.309 nan 8.290 nan 0.000 0.543 896 M N -0.533 118.866 119.600 -0.335 0.000 2.123 896 M HA 0.179 4.664 4.480 0.007 0.000 0.263 896 M C 2.121 178.201 176.300 -0.367 0.000 1.069 896 M CA 1.235 56.227 55.300 -0.514 0.000 1.133 896 M CB -0.448 31.522 32.600 -1.050 0.000 1.356 896 M HN 0.347 nan 8.290 nan 0.000 0.415 897 F N -0.223 119.725 119.950 -0.003 0.000 2.724 897 F HA 0.138 4.670 4.527 0.008 0.000 0.306 897 F C 0.621 176.436 175.800 0.025 0.000 1.100 897 F CA -0.507 57.496 58.000 0.006 0.000 1.255 897 F CB 0.441 39.441 39.000 0.001 0.000 1.072 897 F HN 0.002 nan 8.300 nan 0.000 0.589 898 K N 0.677 121.161 120.400 0.139 0.000 3.069 898 K HA -0.163 4.161 4.320 0.007 0.000 0.267 898 K C -0.217 176.536 176.600 0.256 0.000 1.082 898 K CA 0.680 57.056 56.287 0.149 0.000 0.782 898 K CB -2.736 29.837 32.500 0.122 0.000 1.230 898 K HN 0.340 nan 8.250 nan 0.000 0.488 899 V N -1.035 119.025 119.914 0.243 0.000 3.036 899 V HA 0.630 4.754 4.120 0.007 0.000 0.308 899 V C 0.689 176.953 176.094 0.284 0.000 1.070 899 V CA -0.477 61.919 62.300 0.161 0.000 1.056 899 V CB 1.257 33.154 31.823 0.122 0.000 1.084 899 V HN 0.427 nan 8.190 nan 0.000 0.471 900 H N 0.664 119.777 119.070 0.070 0.000 2.737 900 H HA 0.852 5.412 4.556 0.007 0.000 0.358 900 H C -2.992 172.015 175.328 -0.534 0.000 1.187 900 H CA -2.863 52.932 56.048 -0.421 0.000 1.221 900 H CB 0.499 29.345 29.762 -1.526 0.000 1.799 900 H HN 0.474 nan 8.280 nan 0.000 0.568 901 P HA 0.015 nan 4.420 nan 0.000 0.269 901 P C -0.317 176.792 177.300 -0.317 0.000 1.209 901 P CA -0.175 62.385 63.100 -0.900 0.000 0.776 901 P CB 0.446 31.575 31.700 -0.951 0.000 0.876 902 E N 2.724 122.793 120.200 -0.218 0.000 2.480 902 E HA 0.016 4.370 4.350 0.007 0.000 0.258 902 E C -0.456 176.119 176.600 -0.041 0.000 0.984 902 E CA -0.205 56.151 56.400 -0.073 0.000 0.930 902 E CB -0.060 29.607 29.700 -0.054 0.000 0.936 902 E HN 0.311 nan 8.360 nan 0.000 0.466 903 I N 7.507 128.090 120.570 0.021 0.000 2.505 903 I HA 0.091 4.265 4.170 0.007 0.000 0.287 903 I C -1.864 174.253 176.117 0.000 0.000 1.104 903 I CA -1.945 59.361 61.300 0.009 0.000 1.387 903 I CB 0.447 38.457 38.000 0.017 0.000 1.404 903 I HN 0.470 nan 8.210 nan 0.000 0.528 904 P HA -0.010 nan 4.420 nan 0.000 0.263 904 P C 0.273 177.572 177.300 -0.002 0.000 1.195 904 P CA 0.064 63.161 63.100 -0.004 0.000 0.762 904 P CB 0.405 32.104 31.700 -0.003 0.000 0.799 905 E N 1.410 121.611 120.200 0.002 0.000 2.209 905 E HA -0.180 4.175 4.350 0.007 0.000 0.196 905 E C 1.459 178.061 176.600 0.003 0.000 0.993 905 E CA 1.516 57.919 56.400 0.004 0.000 0.819 905 E CB -0.363 29.340 29.700 0.005 0.000 0.745 905 E HN 0.517 nan 8.360 nan 0.000 0.477 906 S N 0.417 116.119 115.700 0.003 0.000 2.522 906 S HA -0.010 4.465 4.470 0.007 0.000 0.227 906 S C 1.113 175.716 174.600 0.005 0.000 0.986 906 S CA 0.067 58.269 58.200 0.005 0.000 0.929 906 S CB -0.279 62.924 63.200 0.005 0.000 0.769 906 S HN 0.077 nan 8.310 nan 0.000 0.529 907 M N 2.868 122.468 119.600 -0.000 0.000 2.226 907 M HA 0.207 4.692 4.480 0.007 0.000 0.324 907 M C 0.828 177.127 176.300 -0.002 0.000 1.112 907 M CA -0.339 54.959 55.300 -0.003 0.000 1.176 907 M CB 0.541 33.127 32.600 -0.024 0.000 1.430 907 M HN 0.367 nan 8.290 nan 0.000 0.462 908 S N 1.130 116.836 115.700 0.010 0.000 2.576 908 S HA 0.227 4.701 4.470 0.007 0.000 0.272 908 S C 1.066 175.669 174.600 0.005 0.000 1.352 908 S CA -0.308 57.906 58.200 0.023 0.000 1.021 908 S CB 0.823 64.062 63.200 0.065 0.000 0.887 908 S HN 0.747 nan 8.310 nan 0.000 0.542 909 A N 1.344 124.174 122.820 0.017 0.000 1.917 909 A HA -0.125 4.199 4.320 0.007 0.000 0.219 909 A C 2.018 179.611 177.584 0.015 0.000 1.182 909 A CA 1.941 53.986 52.037 0.014 0.000 0.633 909 A CB -1.139 17.875 19.000 0.022 0.000 0.819 909 A HN 0.895 nan 8.150 nan 0.000 0.448 910 E N 0.058 120.286 120.200 0.046 0.000 2.072 910 E HA 0.018 4.373 4.350 0.007 0.000 0.191 910 E C 2.219 178.791 176.600 -0.047 0.000 0.985 910 E CA 1.309 57.760 56.400 0.085 0.000 0.801 910 E CB -0.525 29.292 29.700 0.194 0.000 0.750 910 E HN 0.585 nan 8.360 nan 0.000 0.452 911 A N 1.113 123.818 122.820 -0.191 0.000 1.898 911 A HA -0.195 4.129 4.320 0.007 0.000 0.216 911 A C 1.914 179.272 177.584 -0.378 0.000 1.181 911 A CA 1.521 53.133 52.037 -0.708 0.000 0.620 911 A CB -0.281 18.422 19.000 -0.494 0.000 0.819 911 A HN 0.083 nan 8.150 nan 0.000 0.442 912 K N -0.275 120.025 120.400 -0.166 0.000 2.057 912 K HA -0.027 4.297 4.320 0.007 0.000 0.206 912 K C 2.323 178.884 176.600 -0.065 0.000 1.050 912 K CA 1.060 57.293 56.287 -0.091 0.000 0.935 912 K CB -0.329 32.146 32.500 -0.042 0.000 0.715 912 K HN 0.419 nan 8.250 nan 0.000 0.439 913 A N 1.129 123.927 122.820 -0.037 0.000 1.940 913 A HA -0.193 4.131 4.320 0.007 0.000 0.219 913 A C 1.996 179.564 177.584 -0.026 0.000 1.176 913 A CA 1.248 53.276 52.037 -0.015 0.000 0.631 913 A CB -0.672 18.338 19.000 0.018 0.000 0.814 913 A HN 0.344 nan 8.150 nan 0.000 0.446 914 F N 0.694 120.531 119.950 -0.188 0.000 2.075 914 F HA -0.129 4.402 4.527 0.007 0.000 0.297 914 F C 2.000 177.659 175.800 -0.235 0.000 1.113 914 F CA 1.884 59.766 58.000 -0.197 0.000 1.218 914 F CB -0.216 38.596 39.000 -0.314 0.000 0.984 914 F HN 0.173 nan 8.300 nan 0.000 0.472 915 I N -0.115 120.439 120.570 -0.026 0.000 2.361 915 I HA -0.303 3.871 4.170 0.007 0.000 0.251 915 I C 2.436 178.383 176.117 -0.283 0.000 1.133 915 I CA 0.950 62.157 61.300 -0.155 0.000 1.413 915 I CB -0.583 37.362 38.000 -0.092 0.000 1.073 915 I HN 0.237 nan 8.210 nan 0.000 0.424 916 L N 0.757 121.875 121.223 -0.175 0.000 2.046 916 L HA -0.221 4.124 4.340 0.007 0.000 0.208 916 L C 2.564 179.334 176.870 -0.166 0.000 1.077 916 L CA 1.587 56.341 54.840 -0.143 0.000 0.747 916 L CB -0.407 41.612 42.059 -0.066 0.000 0.896 916 L HN 0.207 nan 8.230 nan 0.000 0.432 917 K N -0.900 119.372 120.400 -0.213 0.000 2.218 917 K HA -0.214 4.111 4.320 0.007 0.000 0.205 917 K C 2.009 178.463 176.600 -0.242 0.000 1.046 917 K CA 1.506 57.667 56.287 -0.210 0.000 0.933 917 K CB -0.329 32.005 32.500 -0.276 0.000 0.728 917 K HN 0.419 nan 8.250 nan 0.000 0.454 918 C N -0.407 118.645 119.300 -0.413 0.000 2.448 918 C HA 0.008 4.472 4.460 0.007 0.000 0.280 918 C C 1.579 176.299 174.990 -0.451 0.000 1.398 918 C CA 0.203 58.922 59.018 -0.498 0.000 1.774 918 C CB -0.735 26.509 27.740 -0.827 0.000 1.888 918 C HN 0.330 nan 8.230 nan 0.000 0.519 919 F N 0.666 120.472 119.950 -0.240 0.000 2.668 919 F HA 0.188 4.719 4.527 0.007 0.000 0.297 919 F C 0.798 176.692 175.800 0.157 0.000 1.124 919 F CA -0.467 57.378 58.000 -0.259 0.000 1.353 919 F CB -0.046 38.592 39.000 -0.604 0.000 0.992 919 F HN 0.064 nan 8.300 nan 0.000 0.524 920 E N 3.154 123.512 120.200 0.263 0.000 2.417 920 E HA 0.005 4.360 4.350 0.007 0.000 0.261 920 E C -1.923 174.886 176.600 0.347 0.000 1.000 920 E CA -1.689 54.855 56.400 0.240 0.000 0.919 920 E CB 0.849 30.624 29.700 0.125 0.000 0.955 920 E HN 0.008 nan 8.360 nan 0.000 0.455 921 P HA 0.029 nan 4.420 nan 0.000 0.235 921 P C -0.350 177.018 177.300 0.114 0.000 1.177 921 P CA 0.281 63.533 63.100 0.253 0.000 0.785 921 P CB 0.234 32.063 31.700 0.214 0.000 0.885 922 D N 1.453 121.914 120.400 0.100 0.000 2.344 922 D HA 0.051 4.695 4.640 0.007 0.000 0.253 922 D C -1.215 175.119 176.300 0.057 0.000 1.255 922 D CA -2.084 51.949 54.000 0.055 0.000 0.894 922 D CB 1.116 41.942 40.800 0.044 0.000 1.067 922 D HN 0.018 nan 8.370 nan 0.000 0.492 923 P HA -0.151 nan 4.420 nan 0.000 0.217 923 P C 0.497 177.813 177.300 0.026 0.000 1.148 923 P CA 0.968 64.088 63.100 0.032 0.000 0.828 923 P CB 0.455 32.153 31.700 -0.003 0.000 0.783 924 D N -0.642 119.768 120.400 0.016 0.000 2.347 924 D HA -0.034 4.610 4.640 0.007 0.000 0.215 924 D C 2.021 178.331 176.300 0.017 0.000 0.976 924 D CA 1.080 55.086 54.000 0.011 0.000 0.884 924 D CB -0.114 40.689 40.800 0.005 0.000 0.915 924 D HN 0.327 nan 8.370 nan 0.000 0.526 925 K N 0.756 121.172 120.400 0.028 0.000 2.348 925 K HA 0.066 4.390 4.320 0.007 0.000 0.194 925 K C 1.340 177.957 176.600 0.028 0.000 1.052 925 K CA -0.157 56.146 56.287 0.028 0.000 1.004 925 K CB -0.132 32.390 32.500 0.037 0.000 0.873 925 K HN -0.007 nan 8.250 nan 0.000 0.523 926 R N 1.114 121.638 120.500 0.041 0.000 2.522 926 R HA 0.324 4.669 4.340 0.007 0.000 0.284 926 R C 0.160 176.465 176.300 0.008 0.000 1.032 926 R CA 0.355 56.480 56.100 0.041 0.000 1.049 926 R CB 0.284 30.634 30.300 0.083 0.000 0.956 926 R HN 0.442 nan 8.270 nan 0.000 0.422 927 A N 4.466 127.269 122.820 -0.028 0.000 2.598 927 A HA -0.020 4.304 4.320 0.007 0.000 0.239 927 A C 0.675 178.243 177.584 -0.027 0.000 1.032 927 A CA 0.035 52.040 52.037 -0.052 0.000 0.760 927 A CB -0.587 18.335 19.000 -0.130 0.000 0.946 927 A HN 0.976 nan 8.150 nan 0.000 0.512 928 C N 0.851 120.149 119.300 -0.005 0.000 2.478 928 C HA 0.780 5.245 4.460 0.007 0.000 0.379 928 C C 1.944 176.955 174.990 0.034 0.000 1.470 928 C CA -0.103 58.935 59.018 0.033 0.000 2.066 928 C CB 0.651 28.416 27.740 0.041 0.000 2.001 928 C HN 1.241 nan 8.230 nan 0.000 0.550 929 A N 0.720 123.590 122.820 0.084 0.000 1.930 929 A HA -0.074 4.250 4.320 0.007 0.000 0.217 929 A C 1.978 179.592 177.584 0.050 0.000 1.175 929 A CA 1.823 53.898 52.037 0.062 0.000 0.627 929 A CB -0.882 18.153 19.000 0.057 0.000 0.815 929 A HN 0.900 nan 8.150 nan 0.000 0.443 930 N N 0.833 119.563 118.700 0.050 0.000 2.104 930 N HA -0.138 4.607 4.740 0.007 0.000 0.190 930 N C 1.147 176.680 175.510 0.038 0.000 1.024 930 N CA 1.596 54.672 53.050 0.044 0.000 0.853 930 N CB -0.426 38.085 38.487 0.039 0.000 1.008 930 N HN 0.463 nan 8.380 nan 0.000 0.424 931 D N 0.658 121.071 120.400 0.021 0.000 2.117 931 D HA -0.066 4.578 4.640 0.007 0.000 0.197 931 D C 2.149 178.455 176.300 0.009 0.000 0.987 931 D CA 0.558 54.562 54.000 0.007 0.000 0.829 931 D CB -0.211 40.576 40.800 -0.021 0.000 0.961 931 D HN 0.256 nan 8.370 nan 0.000 0.460 932 L N 0.343 121.558 121.223 -0.013 0.000 2.093 932 L HA -0.081 4.263 4.340 0.007 0.000 0.208 932 L C 2.562 179.564 176.870 0.219 0.000 1.085 932 L CA 0.431 55.274 54.840 0.004 0.000 0.755 932 L CB -0.314 41.671 42.059 -0.124 0.000 0.904 932 L HN 0.004 nan 8.230 nan 0.000 0.435 933 L N -0.135 121.173 121.223 0.142 0.000 2.191 933 L HA -0.147 4.197 4.340 0.007 0.000 0.212 933 L C 2.186 179.122 176.870 0.109 0.000 1.103 933 L CA 0.889 55.805 54.840 0.128 0.000 0.769 933 L CB -0.343 41.763 42.059 0.079 0.000 0.908 933 L HN 0.280 nan 8.230 nan 0.000 0.438 934 V N -4.613 115.360 119.914 0.097 0.000 3.647 934 V HA 0.106 4.230 4.120 0.007 0.000 0.279 934 V C 0.817 176.973 176.094 0.103 0.000 1.314 934 V CA -0.314 62.033 62.300 0.078 0.000 1.125 934 V CB -0.453 31.402 31.823 0.054 0.000 0.907 934 V HN 0.188 nan 8.190 nan 0.000 0.434 935 D N 1.021 121.524 120.400 0.173 0.000 2.399 935 D HA -0.013 4.631 4.640 0.007 0.000 0.241 935 D C 0.993 177.410 176.300 0.195 0.000 1.133 935 D CA 0.238 54.374 54.000 0.227 0.000 0.890 935 D CB 1.823 42.880 40.800 0.428 0.000 1.201 935 D HN 0.291 nan 8.370 nan 0.000 0.432 936 E N 2.318 122.620 120.200 0.171 0.000 2.118 936 E HA -0.197 4.158 4.350 0.007 0.000 0.195 936 E C 1.645 178.317 176.600 0.119 0.000 0.992 936 E CA 1.005 57.477 56.400 0.119 0.000 0.804 936 E CB -0.375 29.391 29.700 0.109 0.000 0.741 936 E HN 0.609 nan 8.360 nan 0.000 0.458 937 F N 0.215 120.186 119.950 0.035 0.000 2.154 937 F HA -0.149 4.382 4.527 0.007 0.000 0.301 937 F C 1.271 176.971 175.800 -0.168 0.000 1.087 937 F CA 1.119 59.065 58.000 -0.090 0.000 1.274 937 F CB 0.136 39.017 39.000 -0.198 0.000 1.009 937 F HN -0.014 nan 8.300 nan 0.000 0.485 938 L N 1.726 122.792 121.223 -0.262 0.000 2.653 938 L HA 0.049 4.393 4.340 0.007 0.000 0.232 938 L C 1.003 177.760 176.870 -0.189 0.000 1.169 938 L CA -0.336 54.303 54.840 -0.333 0.000 0.951 938 L CB -1.002 40.965 42.059 -0.152 0.000 1.181 938 L HN 0.084 nan 8.230 nan 0.000 0.460 939 K N 0.039 120.353 120.400 -0.143 0.000 2.229 939 K HA 0.117 4.442 4.320 0.007 0.000 0.250 939 K C 0.551 177.078 176.600 -0.121 0.000 1.016 939 K CA -0.647 55.583 56.287 -0.094 0.000 0.866 939 K CB 0.649 33.112 32.500 -0.062 0.000 1.028 939 K HN -0.205 nan 8.250 nan 0.000 0.514 940 V N 0.000 119.865 119.914 -0.082 0.000 2.409 940 V HA 0.000 4.124 4.120 0.007 0.000 0.244 940 V CA 0.000 62.253 62.300 -0.078 0.000 1.235 940 V CB 0.000 31.790 31.823 -0.056 0.000 1.184 940 V HN 0.000 nan 8.190 nan 0.000 0.556