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 1wer_1_A DATA FIRST_RESID 718 DATA SEQUENCE MPEEEYSEFK ELILQKELHV VYALSHVCGQ DRTLLASILL RIFLHEKLES DATA SEQUENCE LLLCTLNDRE ISMEDEATTL FRATTLASTL MEQYMKATAT QFVHHALKDS DATA SEQUENCE ILKIMESKQS CELSPSKLEK NEDVNTNLTH LLNILSELVE KIFMASEILP DATA SEQUENCE PTLRYIYGCL QKSVQHKWPT NTTMRTRVVS GFVFLRLICP AILNPRMFNI DATA SEQUENCE ISDSPSPIAA RTLILVAKSV QNLANLVEFG AKEPYMEGVN PFIKSNKHRM DATA SEQUENCE IMFLDELGNV PELPDTTEHS RTDLSRDLAA LHEICVAHSD ELRTLSNERG DATA SEQUENCE AQQHVLKKLL AITELLQQKQ NQYT 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 718 M HA 0.000 nan 4.480 nan 0.000 0.227 718 M C 0.000 176.367 176.300 0.112 0.000 1.140 718 M CA 0.000 55.315 55.300 0.026 0.000 0.988 718 M CB 0.000 32.458 32.600 -0.237 0.000 1.302 719 P HA -0.017 nan 4.420 nan 0.000 0.265 719 P C 0.102 177.471 177.300 0.115 0.000 1.187 719 P CA 0.384 63.513 63.100 0.048 0.000 0.766 719 P CB 0.451 32.148 31.700 -0.004 0.000 0.820 720 E N 2.090 122.378 120.200 0.146 0.000 2.130 720 E HA -0.300 4.055 4.350 0.008 0.000 0.196 720 E C 1.106 177.805 176.600 0.166 0.000 0.998 720 E CA 1.741 58.261 56.400 0.200 0.000 0.806 720 E CB -0.257 29.495 29.700 0.087 0.000 0.738 720 E HN 0.370 nan 8.360 nan 0.000 0.459 721 E N 0.688 120.930 120.200 0.069 0.000 2.160 721 E HA -0.176 4.179 4.350 0.008 0.000 0.195 721 E C 1.789 178.381 176.600 -0.012 0.000 0.991 721 E CA 1.330 57.748 56.400 0.029 0.000 0.810 721 E CB -0.087 29.617 29.700 0.006 0.000 0.742 721 E HN 0.405 nan 8.360 nan 0.000 0.466 722 E N -0.500 119.644 120.200 -0.094 0.000 2.338 722 E HA -0.146 4.209 4.350 0.008 0.000 0.197 722 E C 0.805 177.211 176.600 -0.324 0.000 1.007 722 E CA 0.746 56.996 56.400 -0.250 0.000 0.849 722 E CB -0.073 29.388 29.700 -0.400 0.000 0.774 722 E HN 0.512 nan 8.360 nan 0.000 0.506 723 Y N 0.401 120.702 120.300 0.001 0.000 2.458 723 Y HA 0.029 4.584 4.550 0.009 0.000 0.256 723 Y C 2.358 178.311 175.900 0.089 0.000 1.159 723 Y CA 0.347 58.483 58.100 0.059 0.000 1.261 723 Y CB 0.173 38.686 38.460 0.087 0.000 1.119 723 Y HN 0.008 nan 8.280 nan 0.000 0.524 724 S N 0.036 115.821 115.700 0.142 0.000 2.423 724 S HA -0.204 4.271 4.470 0.008 0.000 0.231 724 S C 1.861 176.510 174.600 0.081 0.000 1.014 724 S CA 1.293 59.547 58.200 0.090 0.000 0.965 724 S CB -0.205 63.022 63.200 0.046 0.000 0.785 724 S HN 0.566 nan 8.310 nan 0.000 0.495 725 E N 1.691 121.948 120.200 0.096 0.000 2.047 725 E HA -0.155 4.199 4.350 0.008 0.000 0.191 725 E C 1.783 178.486 176.600 0.171 0.000 0.987 725 E CA 0.937 57.398 56.400 0.101 0.000 0.799 725 E CB -1.081 28.666 29.700 0.079 0.000 0.752 725 E HN 0.544 nan 8.360 nan 0.000 0.449 726 F N 2.228 122.211 119.950 0.054 0.000 2.134 726 F HA -0.053 4.479 4.527 0.007 0.000 0.299 726 F C 2.313 178.145 175.800 0.055 0.000 1.097 726 F CA 1.759 59.808 58.000 0.082 0.000 1.264 726 F CB -0.186 38.901 39.000 0.145 0.000 1.001 726 F HN -0.026 nan 8.300 nan 0.000 0.479 727 K N -0.207 120.186 120.400 -0.013 0.000 2.097 727 K HA -0.193 4.132 4.320 0.008 0.000 0.205 727 K C 2.021 178.511 176.600 -0.183 0.000 1.050 727 K CA 1.398 57.563 56.287 -0.203 0.000 0.938 727 K CB -0.162 32.281 32.500 -0.095 0.000 0.718 727 K HN 0.105 nan 8.250 nan 0.000 0.442 728 E N 0.801 120.953 120.200 -0.080 0.000 2.208 728 E HA -0.106 4.249 4.350 0.008 0.000 0.193 728 E C 1.688 178.251 176.600 -0.062 0.000 0.988 728 E CA 0.393 56.752 56.400 -0.068 0.000 0.828 728 E CB -0.099 29.588 29.700 -0.022 0.000 0.763 728 E HN 0.142 nan 8.360 nan 0.000 0.478 729 L N 0.270 121.466 121.223 -0.045 0.000 2.017 729 L HA -0.093 4.252 4.340 0.008 0.000 0.208 729 L C 2.077 178.902 176.870 -0.074 0.000 1.073 729 L CA 1.515 56.343 54.840 -0.020 0.000 0.745 729 L CB -0.444 41.640 42.059 0.041 0.000 0.894 729 L HN 0.179 nan 8.230 nan 0.000 0.432 730 I N -1.152 119.298 120.570 -0.199 0.000 2.361 730 I HA -0.292 3.883 4.170 0.008 0.000 0.251 730 I C 1.893 177.935 176.117 -0.125 0.000 1.133 730 I CA 1.070 62.250 61.300 -0.200 0.000 1.413 730 I CB -0.278 37.494 38.000 -0.380 0.000 1.073 730 I HN 0.187 nan 8.210 nan 0.000 0.424 731 L N 0.094 121.185 121.223 -0.219 0.000 2.591 731 L HA 0.052 4.396 4.340 0.008 0.000 0.228 731 L C 0.834 177.661 176.870 -0.072 0.000 1.133 731 L CA -0.020 54.671 54.840 -0.248 0.000 0.880 731 L CB -0.496 41.364 42.059 -0.331 0.000 1.033 731 L HN 0.264 nan 8.230 nan 0.000 0.450 732 Q N 1.076 120.852 119.800 -0.041 0.000 2.361 732 Q HA -0.069 4.276 4.340 0.008 0.000 0.276 732 Q C 1.252 177.241 176.000 -0.019 0.000 1.022 732 Q CA 0.111 55.901 55.803 -0.022 0.000 0.898 732 Q CB 0.924 29.657 28.738 -0.008 0.000 1.246 732 Q HN 0.263 nan 8.270 nan 0.000 0.410 733 K N 1.065 121.450 120.400 -0.025 0.000 2.209 733 K HA -0.195 4.130 4.320 0.008 0.000 0.204 733 K C 0.700 177.256 176.600 -0.074 0.000 1.048 733 K CA 1.745 58.016 56.287 -0.027 0.000 0.940 733 K CB 0.115 32.603 32.500 -0.020 0.000 0.729 733 K HN 0.466 nan 8.250 nan 0.000 0.451 734 E N 1.239 121.353 120.200 -0.144 0.000 2.358 734 E HA 0.081 4.436 4.350 0.008 0.000 0.195 734 E C 0.307 176.709 176.600 -0.330 0.000 1.010 734 E CA 0.490 56.713 56.400 -0.295 0.000 0.856 734 E CB -0.160 29.202 29.700 -0.563 0.000 0.795 734 E HN 0.222 nan 8.360 nan 0.000 0.504 735 L N 0.399 121.479 121.223 -0.239 0.000 3.839 735 L HA -0.354 3.991 4.340 0.008 0.000 0.416 735 L C 0.637 177.377 176.870 -0.215 0.000 1.195 735 L CA 0.417 55.093 54.840 -0.273 0.000 0.946 735 L CB -2.168 39.597 42.059 -0.490 0.000 1.891 735 L HN 0.466 nan 8.230 nan 0.000 0.963 736 H N -1.329 117.781 119.070 0.065 0.000 2.389 736 H HA -0.095 4.466 4.556 0.008 0.000 0.299 736 H C 1.986 177.375 175.328 0.103 0.000 1.081 736 H CA 1.274 57.418 56.048 0.159 0.000 1.345 736 H CB 0.275 30.118 29.762 0.134 0.000 1.393 736 H HN 0.324 nan 8.280 nan 0.000 0.520 737 V N 0.134 120.143 119.914 0.158 0.000 2.358 737 V HA -0.220 3.905 4.120 0.008 0.000 0.246 737 V C 2.362 178.491 176.094 0.058 0.000 1.047 737 V CA 1.319 63.685 62.300 0.110 0.000 1.035 737 V CB -0.362 31.505 31.823 0.073 0.000 0.658 737 V HN 0.261 nan 8.190 nan 0.000 0.452 738 V N -0.917 118.970 119.914 -0.045 0.000 2.332 738 V HA -0.287 3.838 4.120 0.008 0.000 0.248 738 V C 2.277 178.317 176.094 -0.089 0.000 1.055 738 V CA 2.103 64.325 62.300 -0.130 0.000 1.038 738 V CB -0.794 30.841 31.823 -0.312 0.000 0.651 738 V HN 0.510 nan 8.190 nan 0.000 0.450 739 Y N 0.583 120.921 120.300 0.064 0.000 2.181 739 Y HA -0.119 4.435 4.550 0.008 0.000 0.288 739 Y C 2.523 178.480 175.900 0.095 0.000 1.146 739 Y CA 0.913 59.059 58.100 0.077 0.000 1.164 739 Y CB -1.255 37.264 38.460 0.099 0.000 0.982 739 Y HN 0.198 nan 8.280 nan 0.000 0.515 740 A N -0.090 122.876 122.820 0.243 0.000 1.902 740 A HA -0.128 4.197 4.320 0.008 0.000 0.217 740 A C 2.329 179.999 177.584 0.143 0.000 1.181 740 A CA 1.427 53.567 52.037 0.171 0.000 0.623 740 A CB -1.064 18.014 19.000 0.131 0.000 0.818 740 A HN 0.449 nan 8.150 nan 0.000 0.443 741 L N 0.382 121.665 121.223 0.100 0.000 2.046 741 L HA -0.183 4.162 4.340 0.008 0.000 0.208 741 L C 3.054 179.933 176.870 0.014 0.000 1.077 741 L CA 1.668 56.531 54.840 0.039 0.000 0.747 741 L CB -0.518 41.566 42.059 0.042 0.000 0.896 741 L HN 0.635 nan 8.230 nan 0.000 0.432 742 S N -1.779 113.959 115.700 0.063 0.000 2.402 742 S HA -0.255 4.220 4.470 0.008 0.000 0.229 742 S C 2.026 176.650 174.600 0.039 0.000 1.021 742 S CA 0.910 59.142 58.200 0.052 0.000 0.974 742 S CB -0.639 62.620 63.200 0.099 0.000 0.800 742 S HN 0.482 nan 8.310 nan 0.000 0.484 743 H N 2.062 121.151 119.070 0.032 0.000 2.293 743 H HA -0.063 4.499 4.556 0.009 0.000 0.300 743 H C 2.349 177.662 175.328 -0.025 0.000 1.082 743 H CA 2.398 58.457 56.048 0.018 0.000 1.308 743 H CB -0.353 29.430 29.762 0.035 0.000 1.375 743 H HN 0.447 nan 8.280 nan 0.000 0.495 744 V N -0.366 119.561 119.914 0.022 0.000 2.667 744 V HA -0.026 4.099 4.120 0.008 0.000 0.252 744 V C 1.410 177.318 176.094 -0.311 0.000 1.065 744 V CA 0.541 62.786 62.300 -0.092 0.000 1.083 744 V CB -1.090 30.666 31.823 -0.111 0.000 0.692 744 V HN 0.288 nan 8.190 nan 0.000 0.468 745 C N 2.368 121.489 119.300 -0.298 0.000 2.322 745 C HA 0.721 5.186 4.460 0.008 0.000 0.343 745 C C 1.818 176.752 174.990 -0.093 0.000 1.190 745 C CA 0.058 58.952 59.018 -0.207 0.000 1.704 745 C CB -0.619 27.036 27.740 -0.142 0.000 2.293 745 C HN 0.614 nan 8.230 nan 0.000 0.523 746 G N 1.392 110.163 108.800 -0.049 0.000 2.610 746 G HA2 -0.076 3.889 3.960 0.008 0.000 0.215 746 G HA3 -0.076 3.889 3.960 0.008 0.000 0.215 746 G C 1.407 176.303 174.900 -0.007 0.000 1.243 746 G CA 0.313 45.390 45.100 -0.039 0.000 0.847 746 G HN 0.626 nan 8.290 nan 0.000 0.560 747 Q N 0.355 120.163 119.800 0.015 0.000 2.119 747 Q HA -0.073 4.272 4.340 0.008 0.000 0.201 747 Q C 0.786 176.802 176.000 0.027 0.000 0.972 747 Q CA 1.067 56.884 55.803 0.022 0.000 0.847 747 Q CB -0.115 28.641 28.738 0.029 0.000 0.903 747 Q HN 0.328 nan 8.270 nan 0.000 0.433 748 D N 0.012 120.433 120.400 0.034 0.000 2.676 748 D HA 0.019 4.663 4.640 0.008 0.000 0.239 748 D C 1.185 177.503 176.300 0.029 0.000 1.213 748 D CA -0.033 53.991 54.000 0.040 0.000 0.835 748 D CB -0.080 40.758 40.800 0.063 0.000 1.009 748 D HN 0.125 nan 8.370 nan 0.000 0.479 749 R N -0.089 120.424 120.500 0.022 0.000 2.134 749 R HA -0.217 4.128 4.340 0.008 0.000 0.248 749 R C 1.263 177.579 176.300 0.028 0.000 1.143 749 R CA 1.797 57.911 56.100 0.022 0.000 0.957 749 R CB -0.244 30.072 30.300 0.027 0.000 0.867 749 R HN 0.109 nan 8.270 nan 0.000 0.441 750 T N 1.635 116.207 114.554 0.031 0.000 2.652 750 T HA -0.183 4.172 4.350 0.008 0.000 0.267 750 T C 1.693 176.411 174.700 0.031 0.000 1.039 750 T CA 1.438 63.556 62.100 0.031 0.000 1.153 750 T CB -0.320 68.565 68.868 0.029 0.000 0.863 750 T HN 0.197 nan 8.240 nan 0.000 0.428 751 L N 1.020 122.263 121.223 0.033 0.000 1.994 751 L HA 0.031 4.376 4.340 0.008 0.000 0.208 751 L C 2.250 179.143 176.870 0.039 0.000 1.071 751 L CA 1.514 56.377 54.840 0.037 0.000 0.745 751 L CB -1.021 41.065 42.059 0.045 0.000 0.892 751 L HN 0.180 nan 8.230 nan 0.000 0.431 752 L N 0.056 121.302 121.223 0.037 0.000 2.013 752 L HA -0.184 4.161 4.340 0.008 0.000 0.212 752 L C 2.521 179.407 176.870 0.027 0.000 1.073 752 L CA 2.256 57.116 54.840 0.034 0.000 0.753 752 L CB -1.205 40.866 42.059 0.020 0.000 0.890 752 L HN 0.334 nan 8.230 nan 0.000 0.432 753 A N -1.487 121.346 122.820 0.021 0.000 1.883 753 A HA -0.229 4.096 4.320 0.008 0.000 0.217 753 A C 2.383 179.983 177.584 0.025 0.000 1.186 753 A CA 2.196 54.241 52.037 0.015 0.000 0.624 753 A CB -1.081 17.932 19.000 0.022 0.000 0.822 753 A HN 0.562 nan 8.150 nan 0.000 0.444 754 S N -0.186 115.534 115.700 0.033 0.000 2.359 754 S HA -0.144 4.331 4.470 0.008 0.000 0.224 754 S C 1.817 176.444 174.600 0.045 0.000 1.035 754 S CA 1.659 59.881 58.200 0.037 0.000 1.018 754 S CB -0.511 62.708 63.200 0.031 0.000 0.876 754 S HN 0.543 nan 8.310 nan 0.000 0.448 755 I N 1.185 121.783 120.570 0.046 0.000 2.202 755 I HA -0.135 4.040 4.170 0.008 0.000 0.242 755 I C 2.100 178.262 176.117 0.075 0.000 1.091 755 I CA 0.973 62.304 61.300 0.052 0.000 1.368 755 I CB -0.359 37.675 38.000 0.056 0.000 1.058 755 I HN 0.202 nan 8.210 nan 0.000 0.410 756 L N -0.152 121.119 121.223 0.080 0.000 2.046 756 L HA -0.225 4.120 4.340 0.008 0.000 0.208 756 L C 2.572 179.548 176.870 0.177 0.000 1.077 756 L CA 1.039 55.960 54.840 0.135 0.000 0.747 756 L CB -0.471 41.601 42.059 0.021 0.000 0.896 756 L HN 0.274 nan 8.230 nan 0.000 0.432 757 L N -0.198 121.075 121.223 0.083 0.000 2.046 757 L HA -0.176 4.169 4.340 0.008 0.000 0.208 757 L C 2.755 179.705 176.870 0.133 0.000 1.077 757 L CA 1.644 56.538 54.840 0.090 0.000 0.747 757 L CB -0.449 41.652 42.059 0.069 0.000 0.896 757 L HN 0.074 nan 8.230 nan 0.000 0.432 758 R N -0.730 119.834 120.500 0.106 0.000 2.081 758 R HA -0.138 4.206 4.340 0.008 0.000 0.235 758 R C 2.283 178.648 176.300 0.108 0.000 1.131 758 R CA 1.876 58.034 56.100 0.097 0.000 0.960 758 R CB -0.470 29.867 30.300 0.063 0.000 0.856 758 R HN 0.396 nan 8.270 nan 0.000 0.436 759 I N -0.327 120.300 120.570 0.095 0.000 2.202 759 I HA -0.271 3.904 4.170 0.008 0.000 0.242 759 I C 1.789 177.909 176.117 0.005 0.000 1.091 759 I CA 1.413 62.719 61.300 0.010 0.000 1.368 759 I CB -0.185 37.789 38.000 -0.044 0.000 1.058 759 I HN 0.048 nan 8.210 nan 0.000 0.410 760 F N 0.280 120.217 119.950 -0.021 0.000 2.325 760 F HA -0.103 4.429 4.527 0.008 0.000 0.299 760 F C 2.225 178.019 175.800 -0.011 0.000 1.090 760 F CA 1.055 59.035 58.000 -0.033 0.000 1.392 760 F CB -0.400 38.557 39.000 -0.071 0.000 1.053 760 F HN -0.052 nan 8.300 nan 0.000 0.521 761 L N -0.969 120.362 121.223 0.181 0.000 2.027 761 L HA -0.259 4.086 4.340 0.008 0.000 0.206 761 L C 2.716 179.631 176.870 0.074 0.000 1.074 761 L CA 1.333 56.242 54.840 0.115 0.000 0.745 761 L CB -0.748 41.383 42.059 0.120 0.000 0.898 761 L HN 0.209 nan 8.230 nan 0.000 0.433 762 H N 0.430 119.497 119.070 -0.005 0.000 2.426 762 H HA -0.162 4.399 4.556 0.008 0.000 0.298 762 H C 1.368 176.665 175.328 -0.051 0.000 1.107 762 H CA 1.468 57.494 56.048 -0.038 0.000 1.298 762 H CB 0.437 30.168 29.762 -0.051 0.000 1.377 762 H HN 0.357 nan 8.280 nan 0.000 0.519 763 E N 0.555 120.799 120.200 0.074 0.000 2.474 763 E HA 0.020 4.375 4.350 0.008 0.000 0.195 763 E C 0.450 177.040 176.600 -0.017 0.000 1.039 763 E CA -0.097 56.312 56.400 0.014 0.000 0.881 763 E CB 0.390 30.042 29.700 -0.080 0.000 0.970 763 E HN 0.340 nan 8.360 nan 0.000 0.486 764 K N 0.364 120.758 120.400 -0.009 0.000 3.129 764 K HA -0.175 4.150 4.320 0.008 0.000 0.273 764 K C 0.324 176.928 176.600 0.006 0.000 1.123 764 K CA 0.446 56.728 56.287 -0.009 0.000 0.800 764 K CB -1.738 30.747 32.500 -0.026 0.000 1.238 764 K HN 0.215 nan 8.250 nan 0.000 0.492 765 L N -0.021 121.230 121.223 0.046 0.000 3.066 765 L HA 0.058 4.403 4.340 0.008 0.000 0.265 765 L C 1.274 178.254 176.870 0.183 0.000 1.232 765 L CA -0.207 54.698 54.840 0.109 0.000 1.031 765 L CB 0.362 42.486 42.059 0.108 0.000 1.379 765 L HN 0.107 nan 8.230 nan 0.000 0.563 766 E N -0.188 120.052 120.200 0.067 0.000 2.118 766 E HA -0.175 4.180 4.350 0.008 0.000 0.195 766 E C 2.070 178.545 176.600 -0.208 0.000 0.992 766 E CA 1.403 57.752 56.400 -0.084 0.000 0.804 766 E CB -0.191 29.397 29.700 -0.188 0.000 0.741 766 E HN 0.224 nan 8.360 nan 0.000 0.458 767 S N 0.583 116.207 115.700 -0.126 0.000 2.383 767 S HA -0.074 4.401 4.470 0.008 0.000 0.227 767 S C 1.804 176.369 174.600 -0.057 0.000 1.026 767 S CA 0.794 58.943 58.200 -0.086 0.000 0.981 767 S CB -0.289 62.944 63.200 0.055 0.000 0.818 767 S HN 0.214 nan 8.310 nan 0.000 0.472 768 L N 1.651 122.868 121.223 -0.010 0.000 2.012 768 L HA -0.070 4.275 4.340 0.008 0.000 0.210 768 L C 2.078 178.885 176.870 -0.104 0.000 1.073 768 L CA 1.530 56.369 54.840 -0.002 0.000 0.748 768 L CB -0.652 41.458 42.059 0.084 0.000 0.891 768 L HN 0.277 nan 8.230 nan 0.000 0.431 769 L N -0.914 120.173 121.223 -0.226 0.000 1.994 769 L HA -0.176 4.168 4.340 0.008 0.000 0.208 769 L C 2.296 178.961 176.870 -0.341 0.000 1.071 769 L CA 1.927 56.458 54.840 -0.515 0.000 0.745 769 L CB -0.607 40.875 42.059 -0.962 0.000 0.892 769 L HN 0.294 nan 8.230 nan 0.000 0.431 770 L N -1.592 119.448 121.223 -0.304 0.000 2.027 770 L HA -0.241 4.103 4.340 0.008 0.000 0.206 770 L C 2.613 179.376 176.870 -0.178 0.000 1.074 770 L CA 1.345 56.026 54.840 -0.264 0.000 0.745 770 L CB -0.883 40.960 42.059 -0.359 0.000 0.898 770 L HN 0.383 nan 8.230 nan 0.000 0.433 771 C N -0.517 118.691 119.300 -0.154 0.000 2.425 771 C HA -0.137 4.327 4.460 0.008 0.000 0.277 771 C C 2.967 177.927 174.990 -0.051 0.000 1.280 771 C CA 1.332 60.288 59.018 -0.104 0.000 1.744 771 C CB -0.816 26.870 27.740 -0.090 0.000 1.989 771 C HN 0.537 nan 8.230 nan 0.000 0.491 772 T N 1.333 115.854 114.554 -0.056 0.000 2.737 772 T HA -0.071 4.284 4.350 0.008 0.000 0.265 772 T C 1.744 176.475 174.700 0.051 0.000 1.038 772 T CA 1.108 63.202 62.100 -0.011 0.000 1.144 772 T CB -0.270 68.574 68.868 -0.041 0.000 0.866 772 T HN 0.445 nan 8.240 nan 0.000 0.434 773 L N 1.104 122.336 121.223 0.016 0.000 2.093 773 L HA -0.096 4.249 4.340 0.008 0.000 0.208 773 L C 2.498 179.467 176.870 0.164 0.000 1.085 773 L CA 0.886 55.788 54.840 0.104 0.000 0.755 773 L CB -0.554 41.520 42.059 0.024 0.000 0.904 773 L HN 0.208 nan 8.230 nan 0.000 0.435 774 N N -0.030 118.756 118.700 0.142 0.000 2.142 774 N HA -0.207 4.538 4.740 0.008 0.000 0.186 774 N C 1.522 177.192 175.510 0.267 0.000 1.023 774 N CA 1.478 54.711 53.050 0.306 0.000 0.852 774 N CB -0.332 38.256 38.487 0.168 0.000 0.998 774 N HN 0.295 nan 8.380 nan 0.000 0.424 775 D N 0.319 120.797 120.400 0.130 0.000 2.178 775 D HA -0.113 4.532 4.640 0.008 0.000 0.202 775 D C 2.002 178.328 176.300 0.042 0.000 0.974 775 D CA 0.674 54.717 54.000 0.071 0.000 0.841 775 D CB 0.155 40.968 40.800 0.022 0.000 0.953 775 D HN 0.080 nan 8.370 nan 0.000 0.478 776 R N 0.574 121.115 120.500 0.068 0.000 2.075 776 R HA -0.082 4.263 4.340 0.008 0.000 0.232 776 R C 1.948 178.247 176.300 -0.003 0.000 1.126 776 R CA 1.378 57.495 56.100 0.029 0.000 0.963 776 R CB -0.334 30.012 30.300 0.078 0.000 0.858 776 R HN 0.060 nan 8.270 nan 0.000 0.435 777 E N 0.546 120.766 120.200 0.032 0.000 2.058 777 E HA -0.188 4.167 4.350 0.008 0.000 0.194 777 E C 2.112 178.609 176.600 -0.172 0.000 0.997 777 E CA 1.623 57.980 56.400 -0.072 0.000 0.801 777 E CB -0.291 29.354 29.700 -0.091 0.000 0.746 777 E HN 0.457 nan 8.360 nan 0.000 0.450 778 I N 1.545 122.031 120.570 -0.140 0.000 2.208 778 I HA -0.291 3.884 4.170 0.008 0.000 0.245 778 I C 2.616 178.623 176.117 -0.183 0.000 1.097 778 I CA 1.514 62.737 61.300 -0.129 0.000 1.363 778 I CB -0.337 37.653 38.000 -0.016 0.000 1.051 778 I HN 0.081 nan 8.210 nan 0.000 0.413 779 S N 0.759 116.375 115.700 -0.139 0.000 2.402 779 S HA -0.145 4.329 4.470 0.008 0.000 0.229 779 S C 1.913 176.436 174.600 -0.129 0.000 1.021 779 S CA 0.979 59.088 58.200 -0.151 0.000 0.974 779 S CB -0.423 62.720 63.200 -0.095 0.000 0.800 779 S HN 0.412 nan 8.310 nan 0.000 0.484 780 M N 0.723 120.266 119.600 -0.096 0.000 2.595 780 M HA 0.266 4.751 4.480 0.008 0.000 0.248 780 M C 0.486 176.764 176.300 -0.038 0.000 1.119 780 M CA 0.320 55.580 55.300 -0.066 0.000 1.079 780 M CB -0.126 32.440 32.600 -0.057 0.000 1.472 780 M HN 0.213 nan 8.290 nan 0.000 0.501 781 E N 2.349 122.534 120.200 -0.025 0.000 2.223 781 E HA -0.009 4.345 4.350 0.008 0.000 0.282 781 E C 0.035 176.731 176.600 0.161 0.000 1.046 781 E CA -0.008 56.437 56.400 0.074 0.000 0.857 781 E CB 0.501 30.295 29.700 0.157 0.000 1.055 781 E HN 0.283 nan 8.360 nan 0.000 0.409 782 D N 3.092 123.569 120.400 0.129 0.000 2.363 782 D HA 0.023 4.668 4.640 0.008 0.000 0.214 782 D C -0.306 176.092 176.300 0.163 0.000 1.093 782 D CA -0.164 53.921 54.000 0.142 0.000 0.837 782 D CB 0.483 41.323 40.800 0.066 0.000 0.948 782 D HN 0.267 nan 8.370 nan 0.000 0.507 783 E N 0.431 120.723 120.200 0.154 0.000 2.317 783 E HA 0.468 4.823 4.350 0.008 0.000 0.270 783 E C 0.031 176.584 176.600 -0.079 0.000 0.899 783 E CA -0.651 55.771 56.400 0.038 0.000 0.814 783 E CB 1.474 31.171 29.700 -0.005 0.000 1.296 783 E HN -0.086 nan 8.360 nan 0.000 0.404 784 A N 2.880 125.478 122.820 -0.371 0.000 2.070 784 A HA -0.135 4.190 4.320 0.008 0.000 0.220 784 A C 1.831 179.152 177.584 -0.438 0.000 1.159 784 A CA 2.006 53.539 52.037 -0.840 0.000 0.656 784 A CB -0.776 17.256 19.000 -1.613 0.000 0.800 784 A HN 0.727 nan 8.150 nan 0.000 0.453 785 T N -2.804 111.586 114.554 -0.273 0.000 2.995 785 T HA -0.088 4.266 4.350 0.008 0.000 0.269 785 T C 1.461 176.093 174.700 -0.114 0.000 1.091 785 T CA 1.763 63.758 62.100 -0.175 0.000 1.128 785 T CB -0.832 67.958 68.868 -0.129 0.000 0.891 785 T HN 0.589 nan 8.240 nan 0.000 0.492 786 T N -0.464 114.034 114.554 -0.094 0.000 3.145 786 T HA 0.405 4.760 4.350 0.008 0.000 0.255 786 T C 0.349 175.023 174.700 -0.043 0.000 1.039 786 T CA -0.706 61.364 62.100 -0.051 0.000 0.928 786 T CB -0.464 68.386 68.868 -0.031 0.000 1.029 786 T HN 0.270 nan 8.240 nan 0.000 0.554 787 L N 2.217 123.402 121.223 -0.063 0.000 2.534 787 L HA 0.314 4.658 4.340 0.008 0.000 0.271 787 L C -0.050 176.830 176.870 0.018 0.000 1.178 787 L CA 0.021 54.817 54.840 -0.073 0.000 0.907 787 L CB -1.168 40.873 42.059 -0.030 0.000 1.164 787 L HN 0.407 nan 8.230 nan 0.000 0.482 788 F N 2.728 122.693 119.950 0.026 0.000 2.953 788 F HA -0.293 4.238 4.527 0.007 0.000 0.292 788 F C 1.552 177.318 175.800 -0.057 0.000 0.747 788 F CA 1.103 59.094 58.000 -0.014 0.000 1.222 788 F CB -1.516 37.416 39.000 -0.114 0.000 1.457 788 F HN 0.593 nan 8.300 nan 0.000 0.383 789 R N 0.746 121.300 120.500 0.089 0.000 2.093 789 R HA 0.398 4.743 4.340 0.008 0.000 0.224 789 R C 1.422 177.757 176.300 0.059 0.000 1.101 789 R CA 1.082 57.212 56.100 0.049 0.000 0.979 789 R CB -0.258 30.053 30.300 0.018 0.000 0.877 789 R HN 0.337 nan 8.270 nan 0.000 0.441 790 A N -0.140 122.719 122.820 0.065 0.000 2.366 790 A HA 0.238 4.563 4.320 0.008 0.000 0.249 790 A C -0.311 177.329 177.584 0.092 0.000 1.084 790 A CA -0.034 52.042 52.037 0.064 0.000 0.794 790 A CB 0.248 19.278 19.000 0.050 0.000 1.034 790 A HN 0.247 nan 8.150 nan 0.000 0.491 791 T N 2.272 116.871 114.554 0.076 0.000 2.727 791 T HA 0.468 4.823 4.350 0.008 0.000 0.295 791 T C 0.531 175.285 174.700 0.090 0.000 0.915 791 T CA 0.586 62.737 62.100 0.085 0.000 1.066 791 T CB -0.292 68.614 68.868 0.063 0.000 0.891 791 T HN 0.924 nan 8.240 nan 0.000 0.516 792 T N 0.870 115.498 114.554 0.123 0.000 2.888 792 T HA 0.486 4.841 4.350 0.008 0.000 0.288 792 T C 1.127 175.895 174.700 0.114 0.000 1.063 792 T CA -1.016 61.156 62.100 0.120 0.000 1.010 792 T CB 1.103 70.067 68.868 0.160 0.000 1.214 792 T HN 0.180 nan 8.240 nan 0.000 0.533 793 L N 1.396 122.677 121.223 0.096 0.000 2.042 793 L HA 0.097 4.442 4.340 0.008 0.000 0.210 793 L C 2.747 179.667 176.870 0.083 0.000 1.076 793 L CA 2.598 57.482 54.840 0.073 0.000 0.749 793 L CB -1.464 40.629 42.059 0.055 0.000 0.893 793 L HN 0.937 nan 8.230 nan 0.000 0.432 794 A N -0.813 122.087 122.820 0.133 0.000 1.865 794 A HA -0.263 4.062 4.320 0.008 0.000 0.217 794 A C 2.494 180.178 177.584 0.167 0.000 1.191 794 A CA 2.548 54.678 52.037 0.155 0.000 0.623 794 A CB -1.265 17.912 19.000 0.295 0.000 0.826 794 A HN 0.671 nan 8.150 nan 0.000 0.444 795 S N -1.389 114.461 115.700 0.250 0.000 2.406 795 S HA -0.112 4.363 4.470 0.008 0.000 0.228 795 S C 1.803 176.518 174.600 0.192 0.000 1.020 795 S CA 1.785 60.155 58.200 0.284 0.000 0.965 795 S CB -1.015 62.352 63.200 0.279 0.000 0.798 795 S HN 0.483 nan 8.310 nan 0.000 0.488 796 T N 2.803 117.437 114.554 0.133 0.000 2.812 796 T HA 0.180 4.534 4.350 0.008 0.000 0.264 796 T C 1.700 176.446 174.700 0.077 0.000 1.042 796 T CA 1.186 63.343 62.100 0.096 0.000 1.140 796 T CB -0.466 68.445 68.868 0.072 0.000 0.870 796 T HN 0.280 nan 8.240 nan 0.000 0.445 797 L N 0.401 121.655 121.223 0.052 0.000 2.046 797 L HA -0.089 4.256 4.340 0.008 0.000 0.208 797 L C 2.765 179.662 176.870 0.044 0.000 1.077 797 L CA 0.976 55.827 54.840 0.019 0.000 0.747 797 L CB -0.467 41.561 42.059 -0.052 0.000 0.896 797 L HN 0.250 nan 8.230 nan 0.000 0.432 798 M N -0.610 119.006 119.600 0.027 0.000 2.117 798 M HA -0.212 4.273 4.480 0.008 0.000 0.262 798 M C 2.130 178.510 176.300 0.133 0.000 1.065 798 M CA 1.747 57.056 55.300 0.014 0.000 1.114 798 M CB -0.936 31.562 32.600 -0.171 0.000 1.361 798 M HN 0.289 nan 8.290 nan 0.000 0.408 799 E N -0.267 120.026 120.200 0.156 0.000 2.047 799 E HA -0.197 4.158 4.350 0.008 0.000 0.191 799 E C 2.110 178.777 176.600 0.111 0.000 0.987 799 E CA 0.983 57.475 56.400 0.153 0.000 0.799 799 E CB -0.128 29.655 29.700 0.138 0.000 0.752 799 E HN 0.587 nan 8.360 nan 0.000 0.449 800 Q N -0.274 119.582 119.800 0.093 0.000 2.124 800 Q HA -0.208 4.137 4.340 0.008 0.000 0.202 800 Q C 2.018 178.070 176.000 0.087 0.000 0.977 800 Q CA 1.368 57.213 55.803 0.070 0.000 0.850 800 Q CB -0.215 28.562 28.738 0.065 0.000 0.901 800 Q HN 0.351 nan 8.270 nan 0.000 0.429 801 Y N 0.869 121.164 120.300 -0.008 0.000 2.163 801 Y HA -0.148 4.407 4.550 0.008 0.000 0.288 801 Y C 2.058 177.952 175.900 -0.009 0.000 1.136 801 Y CA 1.443 59.527 58.100 -0.027 0.000 1.147 801 Y CB -0.137 38.280 38.460 -0.071 0.000 0.987 801 Y HN 0.007 nan 8.280 nan 0.000 0.509 802 M N 0.532 120.083 119.600 -0.081 0.000 2.159 802 M HA -0.203 4.282 4.480 0.008 0.000 0.263 802 M C 2.359 178.675 176.300 0.026 0.000 1.063 802 M CA 2.026 57.267 55.300 -0.097 0.000 1.110 802 M CB -0.449 32.197 32.600 0.076 0.000 1.374 802 M HN 0.230 nan 8.290 nan 0.000 0.411 803 K N 1.238 121.690 120.400 0.087 0.000 2.057 803 K HA -0.145 4.180 4.320 0.008 0.000 0.207 803 K C 1.808 178.423 176.600 0.025 0.000 1.049 803 K CA 1.839 58.181 56.287 0.092 0.000 0.931 803 K CB -0.273 32.185 32.500 -0.070 0.000 0.714 803 K HN 0.262 nan 8.250 nan 0.000 0.440 804 A N 0.905 123.688 122.820 -0.062 0.000 2.014 804 A HA -0.084 4.241 4.320 0.008 0.000 0.218 804 A C 2.018 179.527 177.584 -0.124 0.000 1.163 804 A CA 1.978 53.965 52.037 -0.083 0.000 0.652 804 A CB -0.474 18.482 19.000 -0.073 0.000 0.808 804 A HN 0.714 nan 8.150 nan 0.000 0.449 805 T N -5.531 108.885 114.554 -0.230 0.000 2.954 805 T HA 0.503 4.858 4.350 0.008 0.000 0.252 805 T C 1.197 175.795 174.700 -0.169 0.000 0.983 805 T CA 0.753 62.696 62.100 -0.262 0.000 0.941 805 T CB 0.199 68.755 68.868 -0.520 0.000 1.141 805 T HN 0.508 nan 8.240 nan 0.000 0.500 806 A N 1.115 123.872 122.820 -0.105 0.000 2.460 806 A HA 0.458 4.783 4.320 0.008 0.000 0.258 806 A C 1.887 179.447 177.584 -0.040 0.000 1.300 806 A CA 0.127 52.131 52.037 -0.055 0.000 0.913 806 A CB -0.780 18.189 19.000 -0.053 0.000 1.031 806 A HN 0.379 nan 8.150 nan 0.000 0.512 807 T N 0.300 114.839 114.554 -0.025 0.000 2.746 807 T HA -0.197 4.158 4.350 0.008 0.000 0.267 807 T C 1.972 176.485 174.700 -0.312 0.000 1.039 807 T CA 2.033 64.042 62.100 -0.151 0.000 1.142 807 T CB -0.145 68.695 68.868 -0.047 0.000 0.866 807 T HN 0.678 nan 8.240 nan 0.000 0.444 808 Q N -0.365 119.364 119.800 -0.119 0.000 2.119 808 Q HA -0.019 4.326 4.340 0.008 0.000 0.201 808 Q C 2.004 178.016 176.000 0.020 0.000 0.972 808 Q CA 1.138 56.930 55.803 -0.017 0.000 0.847 808 Q CB -0.285 28.445 28.738 -0.012 0.000 0.903 808 Q HN 0.555 nan 8.270 nan 0.000 0.433 809 F N 0.700 120.559 119.950 -0.151 0.000 2.102 809 F HA -0.210 4.321 4.527 0.007 0.000 0.298 809 F C 1.903 177.648 175.800 -0.091 0.000 1.105 809 F CA 1.130 59.061 58.000 -0.114 0.000 1.239 809 F CB -0.295 38.636 39.000 -0.116 0.000 0.991 809 F HN -0.207 nan 8.300 nan 0.000 0.474 810 V N 0.241 119.969 119.914 -0.310 0.000 2.407 810 V HA -0.313 3.812 4.120 0.008 0.000 0.248 810 V C 2.459 178.406 176.094 -0.244 0.000 1.055 810 V CA 2.246 64.248 62.300 -0.495 0.000 1.049 810 V CB -1.002 30.285 31.823 -0.895 0.000 0.662 810 V HN 0.386 nan 8.190 nan 0.000 0.455 811 H N -0.731 118.232 119.070 -0.178 0.000 2.326 811 H HA -0.071 4.490 4.556 0.007 0.000 0.301 811 H C 2.378 177.653 175.328 -0.089 0.000 1.081 811 H CA 1.630 57.627 56.048 -0.086 0.000 1.334 811 H CB -0.620 29.145 29.762 0.006 0.000 1.385 811 H HN 0.531 nan 8.280 nan 0.000 0.504 812 H N -0.249 118.791 119.070 -0.049 0.000 2.352 812 H HA -0.092 4.469 4.556 0.008 0.000 0.299 812 H C 2.138 177.354 175.328 -0.187 0.000 1.097 812 H CA 1.117 57.108 56.048 -0.095 0.000 1.311 812 H CB 0.120 29.840 29.762 -0.070 0.000 1.377 812 H HN 0.376 nan 8.280 nan 0.000 0.504 813 A N 0.485 123.160 122.820 -0.242 0.000 1.897 813 A HA -0.040 4.285 4.320 0.008 0.000 0.215 813 A C 2.387 179.840 177.584 -0.218 0.000 1.181 813 A CA 1.080 52.910 52.037 -0.345 0.000 0.620 813 A CB -0.212 18.358 19.000 -0.716 0.000 0.821 813 A HN 0.278 nan 8.150 nan 0.000 0.443 814 L N -2.312 118.805 121.223 -0.177 0.000 2.653 814 L HA 0.143 4.488 4.340 0.008 0.000 0.230 814 L C 2.233 179.053 176.870 -0.084 0.000 1.055 814 L CA 0.510 55.279 54.840 -0.119 0.000 0.880 814 L CB -0.249 41.748 42.059 -0.104 0.000 1.195 814 L HN 0.325 nan 8.230 nan 0.000 0.492 815 K N 1.154 121.505 120.400 -0.082 0.000 2.020 815 K HA -0.235 4.090 4.320 0.008 0.000 0.212 815 K C 1.467 178.010 176.600 -0.095 0.000 1.050 815 K CA 2.269 58.494 56.287 -0.104 0.000 0.929 815 K CB 0.048 32.446 32.500 -0.171 0.000 0.714 815 K HN 0.191 nan 8.250 nan 0.000 0.443 816 D N 0.011 120.354 120.400 -0.096 0.000 2.117 816 D HA -0.102 4.543 4.640 0.008 0.000 0.197 816 D C 2.052 178.312 176.300 -0.067 0.000 0.987 816 D CA 1.106 55.057 54.000 -0.081 0.000 0.829 816 D CB -0.254 40.496 40.800 -0.082 0.000 0.961 816 D HN 0.156 nan 8.370 nan 0.000 0.460 817 S N 0.236 115.893 115.700 -0.072 0.000 2.368 817 S HA -0.053 4.422 4.470 0.008 0.000 0.225 817 S C 2.186 176.755 174.600 -0.053 0.000 1.030 817 S CA 0.456 58.615 58.200 -0.068 0.000 0.999 817 S CB -0.071 63.081 63.200 -0.081 0.000 0.844 817 S HN 0.253 nan 8.310 nan 0.000 0.459 818 I N 1.236 121.777 120.570 -0.049 0.000 2.315 818 I HA -0.133 4.042 4.170 0.008 0.000 0.248 818 I C 1.906 178.006 176.117 -0.027 0.000 1.117 818 I CA 0.956 62.237 61.300 -0.031 0.000 1.404 818 I CB -0.292 37.695 38.000 -0.021 0.000 1.071 818 I HN 0.230 nan 8.210 nan 0.000 0.419 819 L N 0.336 121.536 121.223 -0.038 0.000 2.141 819 L HA -0.195 4.150 4.340 0.008 0.000 0.209 819 L C 2.485 179.341 176.870 -0.024 0.000 1.094 819 L CA 1.331 56.151 54.840 -0.034 0.000 0.763 819 L CB -0.531 41.500 42.059 -0.047 0.000 0.908 819 L HN 0.174 nan 8.230 nan 0.000 0.437 820 K N 0.383 120.768 120.400 -0.026 0.000 2.057 820 K HA -0.126 4.199 4.320 0.008 0.000 0.207 820 K C 2.081 178.682 176.600 0.002 0.000 1.049 820 K CA 1.279 57.559 56.287 -0.013 0.000 0.931 820 K CB -0.113 32.377 32.500 -0.017 0.000 0.714 820 K HN 0.206 nan 8.250 nan 0.000 0.440 821 I N 0.854 121.423 120.570 -0.002 0.000 2.226 821 I HA -0.297 3.878 4.170 0.008 0.000 0.245 821 I C 2.222 178.346 176.117 0.012 0.000 1.100 821 I CA 0.935 62.243 61.300 0.013 0.000 1.374 821 I CB -0.194 37.806 38.000 -0.001 0.000 1.057 821 I HN 0.221 nan 8.210 nan 0.000 0.413 822 M N -0.158 119.443 119.600 0.002 0.000 2.267 822 M HA -0.199 4.286 4.480 0.008 0.000 0.263 822 M C 1.801 178.101 176.300 -0.001 0.000 1.063 822 M CA 1.701 57.001 55.300 0.000 0.000 1.090 822 M CB -1.012 31.585 32.600 -0.005 0.000 1.392 822 M HN 0.307 nan 8.290 nan 0.000 0.422 823 E N -0.757 119.442 120.200 -0.001 0.000 2.472 823 E HA 0.060 4.415 4.350 0.008 0.000 0.196 823 E C 0.343 176.942 176.600 -0.002 0.000 1.033 823 E CA -0.200 56.197 56.400 -0.004 0.000 0.886 823 E CB 0.511 30.207 29.700 -0.007 0.000 0.944 823 E HN 0.177 nan 8.360 nan 0.000 0.492 824 S N 0.741 116.445 115.700 0.007 0.000 2.565 824 S HA 0.138 4.613 4.470 0.008 0.000 0.274 824 S C 0.637 175.229 174.600 -0.013 0.000 1.309 824 S CA -0.284 57.919 58.200 0.006 0.000 1.043 824 S CB 1.212 64.442 63.200 0.050 0.000 0.939 824 S HN 0.029 nan 8.310 nan 0.000 0.504 825 K N 1.891 122.268 120.400 -0.039 0.000 2.353 825 K HA 0.147 4.472 4.320 0.008 0.000 0.195 825 K C 0.266 176.815 176.600 -0.085 0.000 1.031 825 K CA -0.022 56.235 56.287 -0.050 0.000 1.079 825 K CB 0.233 32.705 32.500 -0.047 0.000 0.857 825 K HN 0.651 nan 8.250 nan 0.000 0.535 826 Q N 1.027 120.739 119.800 -0.146 0.000 2.279 826 Q HA 0.134 4.479 4.340 0.008 0.000 0.256 826 Q C -0.688 175.191 176.000 -0.201 0.000 0.937 826 Q CA -0.127 55.510 55.803 -0.278 0.000 0.933 826 Q CB 1.637 30.005 28.738 -0.617 0.000 1.189 826 Q HN -0.024 nan 8.270 nan 0.000 0.417 827 S N 2.722 118.348 115.700 -0.124 0.000 2.580 827 S HA 0.204 4.678 4.470 0.008 0.000 0.274 827 S C -0.045 174.586 174.600 0.051 0.000 1.329 827 S CA -0.678 57.506 58.200 -0.027 0.000 1.036 827 S CB 0.289 63.469 63.200 -0.032 0.000 0.919 827 S HN 0.863 nan 8.310 nan 0.000 0.515 828 C N 2.940 122.292 119.300 0.087 0.000 3.125 828 C HA 0.365 4.829 4.460 0.008 0.000 0.284 828 C C 0.393 175.405 174.990 0.036 0.000 1.386 828 C CA -0.527 58.547 59.018 0.095 0.000 1.763 828 C CB -1.612 26.174 27.740 0.077 0.000 2.377 828 C HN 0.917 nan 8.230 nan 0.000 0.620 829 E N 1.133 121.342 120.200 0.015 0.000 2.493 829 E HA 0.075 4.429 4.350 0.008 0.000 0.255 829 E C 0.566 177.160 176.600 -0.011 0.000 0.999 829 E CA 0.520 56.915 56.400 -0.008 0.000 0.934 829 E CB 0.219 29.902 29.700 -0.028 0.000 0.940 829 E HN 0.514 nan 8.360 nan 0.000 0.473 830 L N 2.376 123.597 121.223 -0.003 0.000 2.672 830 L HA 0.182 4.527 4.340 0.008 0.000 0.236 830 L C 0.262 177.098 176.870 -0.056 0.000 1.092 830 L CA -0.140 54.713 54.840 0.021 0.000 0.887 830 L CB 0.312 42.438 42.059 0.112 0.000 1.168 830 L HN 0.255 nan 8.230 nan 0.000 0.502 831 S N 1.691 117.254 115.700 -0.228 0.000 2.414 831 S HA 0.148 4.623 4.470 0.008 0.000 0.290 831 S C -1.777 172.699 174.600 -0.207 0.000 1.160 831 S CA -0.923 57.030 58.200 -0.412 0.000 1.069 831 S CB 0.777 63.611 63.200 -0.609 0.000 1.012 831 S HN -0.035 nan 8.310 nan 0.000 0.510 832 P HA -0.166 nan 4.420 nan 0.000 0.216 832 P C 1.617 178.864 177.300 -0.087 0.000 1.150 832 P CA 1.173 64.221 63.100 -0.087 0.000 0.843 832 P CB -0.054 31.610 31.700 -0.060 0.000 0.787 833 S N -0.817 114.818 115.700 -0.109 0.000 2.447 833 S HA -0.068 4.406 4.470 0.008 0.000 0.233 833 S C 1.603 176.151 174.600 -0.087 0.000 1.006 833 S CA 0.900 59.047 58.200 -0.089 0.000 0.957 833 S CB -0.776 62.368 63.200 -0.093 0.000 0.773 833 S HN 0.204 nan 8.310 nan 0.000 0.507 834 K N 0.727 121.061 120.400 -0.110 0.000 2.444 834 K HA 0.337 4.661 4.320 0.008 0.000 0.193 834 K C 1.390 177.949 176.600 -0.068 0.000 1.024 834 K CA -0.007 56.226 56.287 -0.090 0.000 1.077 834 K CB -0.162 32.272 32.500 -0.110 0.000 0.833 834 K HN 0.374 nan 8.250 nan 0.000 0.517 835 L N 0.571 121.755 121.223 -0.064 0.000 2.156 835 L HA -0.135 4.210 4.340 0.008 0.000 0.208 835 L C 1.026 177.873 176.870 -0.040 0.000 1.095 835 L CA 1.004 55.815 54.840 -0.049 0.000 0.770 835 L CB -0.431 41.601 42.059 -0.045 0.000 0.914 835 L HN 0.294 nan 8.230 nan 0.000 0.439 836 E N -0.441 119.735 120.200 -0.040 0.000 3.865 836 E HA -0.382 3.973 4.350 0.008 0.000 0.284 836 E C 0.797 177.380 176.600 -0.028 0.000 1.315 836 E CA 1.972 58.352 56.400 -0.033 0.000 1.960 836 E CB -0.777 28.904 29.700 -0.031 0.000 1.748 836 E HN 0.264 nan 8.360 nan 0.000 0.299 837 K N 1.995 122.379 120.400 -0.026 0.000 2.535 837 K HA 0.158 4.482 4.320 0.008 0.000 0.242 837 K C -1.131 175.455 176.600 -0.024 0.000 1.210 837 K CA 0.118 56.391 56.287 -0.023 0.000 1.178 837 K CB -0.338 32.150 32.500 -0.021 0.000 1.778 837 K HN 0.300 nan 8.250 nan 0.000 0.372 838 N N 2.043 120.729 118.700 -0.024 0.000 2.522 838 N HA -0.206 4.539 4.740 0.008 0.000 0.281 838 N C -1.012 174.483 175.510 -0.025 0.000 1.267 838 N CA 1.145 54.181 53.050 -0.023 0.000 0.675 838 N CB -0.644 37.831 38.487 -0.020 0.000 0.890 838 N HN 0.733 nan 8.380 nan 0.000 0.542 839 E N -1.356 118.828 120.200 -0.027 0.000 2.446 839 E HA 0.675 5.030 4.350 0.008 0.000 0.269 839 E C -1.425 175.160 176.600 -0.024 0.000 0.977 839 E CA -1.096 55.288 56.400 -0.027 0.000 0.854 839 E CB 1.466 31.146 29.700 -0.032 0.000 1.545 839 E HN 0.044 nan 8.360 nan 0.000 0.448 840 D N 0.321 120.708 120.400 -0.023 0.000 2.425 840 D HA 0.167 4.812 4.640 0.008 0.000 0.240 840 D C 0.941 177.233 176.300 -0.013 0.000 1.080 840 D CA -0.648 53.342 54.000 -0.017 0.000 0.836 840 D CB 1.999 42.790 40.800 -0.014 0.000 1.125 840 D HN 0.448 nan 8.370 nan 0.000 0.525 841 V N 2.307 122.214 119.914 -0.012 0.000 2.324 841 V HA -0.271 3.853 4.120 0.008 0.000 0.250 841 V C 1.598 177.694 176.094 0.003 0.000 1.060 841 V CA 1.848 64.145 62.300 -0.006 0.000 1.042 841 V CB -1.120 30.699 31.823 -0.006 0.000 0.650 841 V HN 0.559 nan 8.190 nan 0.000 0.450 842 N N 0.689 119.390 118.700 0.003 0.000 2.104 842 N HA -0.168 4.576 4.740 0.008 0.000 0.190 842 N C 1.880 177.397 175.510 0.011 0.000 1.024 842 N CA 1.941 54.995 53.050 0.008 0.000 0.853 842 N CB -0.433 38.057 38.487 0.006 0.000 1.008 842 N HN 0.559 nan 8.380 nan 0.000 0.424 843 T N 0.657 115.215 114.554 0.006 0.000 2.821 843 T HA -0.064 4.291 4.350 0.008 0.000 0.267 843 T C 1.437 176.153 174.700 0.026 0.000 1.046 843 T CA 0.936 63.041 62.100 0.008 0.000 1.139 843 T CB -0.321 68.541 68.868 -0.011 0.000 0.871 843 T HN 0.335 nan 8.240 nan 0.000 0.454 844 N N 0.604 119.315 118.700 0.019 0.000 2.309 844 N HA -0.027 4.717 4.740 0.008 0.000 0.182 844 N C 1.708 177.252 175.510 0.057 0.000 1.018 844 N CA 0.520 53.595 53.050 0.042 0.000 0.876 844 N CB -0.107 38.391 38.487 0.017 0.000 0.972 844 N HN 0.165 nan 8.380 nan 0.000 0.434 845 L N 0.896 122.137 121.223 0.030 0.000 2.095 845 L HA 0.005 4.349 4.340 0.008 0.000 0.204 845 L C 2.100 178.974 176.870 0.006 0.000 1.080 845 L CA 1.598 56.444 54.840 0.010 0.000 0.759 845 L CB -0.754 41.309 42.059 0.008 0.000 0.914 845 L HN -0.031 nan 8.230 nan 0.000 0.439 846 T N -1.428 113.141 114.554 0.026 0.000 2.720 846 T HA -0.265 4.090 4.350 0.008 0.000 0.268 846 T C 1.766 176.484 174.700 0.031 0.000 1.037 846 T CA 1.846 63.960 62.100 0.024 0.000 1.144 846 T CB -0.461 68.426 68.868 0.033 0.000 0.864 846 T HN 0.570 nan 8.240 nan 0.000 0.444 847 H N 0.887 119.933 119.070 -0.040 0.000 2.293 847 H HA 0.003 4.563 4.556 0.007 0.000 0.300 847 H C 2.095 177.382 175.328 -0.070 0.000 1.082 847 H CA 1.414 57.434 56.048 -0.048 0.000 1.308 847 H CB -0.665 29.073 29.762 -0.040 0.000 1.375 847 H HN 0.199 nan 8.280 nan 0.000 0.495 848 L N 0.168 121.299 121.223 -0.153 0.000 2.042 848 L HA -0.141 4.204 4.340 0.008 0.000 0.210 848 L C 2.149 178.846 176.870 -0.288 0.000 1.076 848 L CA 1.577 56.274 54.840 -0.238 0.000 0.749 848 L CB -0.648 41.334 42.059 -0.127 0.000 0.893 848 L HN 0.413 nan 8.230 nan 0.000 0.432 849 L N -0.773 120.319 121.223 -0.219 0.000 2.093 849 L HA -0.209 4.136 4.340 0.008 0.000 0.208 849 L C 2.176 178.915 176.870 -0.219 0.000 1.085 849 L CA 1.702 56.394 54.840 -0.246 0.000 0.755 849 L CB -0.754 41.240 42.059 -0.107 0.000 0.904 849 L HN 0.448 nan 8.230 nan 0.000 0.435 850 N N 0.295 118.891 118.700 -0.175 0.000 2.106 850 N HA -0.149 4.595 4.740 0.008 0.000 0.188 850 N C 1.965 177.357 175.510 -0.197 0.000 1.029 850 N CA 0.967 53.931 53.050 -0.144 0.000 0.848 850 N CB -0.043 38.386 38.487 -0.097 0.000 1.007 850 N HN 0.227 nan 8.380 nan 0.000 0.423 851 I N 1.261 121.649 120.570 -0.304 0.000 2.163 851 I HA -0.296 3.879 4.170 0.008 0.000 0.243 851 I C 2.080 178.048 176.117 -0.248 0.000 1.085 851 I CA 1.207 62.335 61.300 -0.287 0.000 1.347 851 I CB -0.300 37.485 38.000 -0.358 0.000 1.044 851 I HN 0.180 nan 8.210 nan 0.000 0.408 852 L N -0.146 120.874 121.223 -0.338 0.000 2.046 852 L HA -0.200 4.145 4.340 0.008 0.000 0.208 852 L C 2.725 179.455 176.870 -0.232 0.000 1.077 852 L CA 1.255 55.836 54.840 -0.431 0.000 0.747 852 L CB -0.517 40.942 42.059 -0.999 0.000 0.896 852 L HN 0.214 nan 8.230 nan 0.000 0.432 853 S N -0.478 115.134 115.700 -0.147 0.000 2.353 853 S HA -0.267 4.208 4.470 0.008 0.000 0.222 853 S C 1.860 176.448 174.600 -0.020 0.000 1.035 853 S CA 1.661 59.876 58.200 0.025 0.000 1.025 853 S CB -0.340 62.879 63.200 0.031 0.000 0.902 853 S HN 0.450 nan 8.310 nan 0.000 0.440 854 E N 0.777 120.940 120.200 -0.062 0.000 2.085 854 E HA -0.208 4.147 4.350 0.008 0.000 0.194 854 E C 2.157 178.704 176.600 -0.088 0.000 0.994 854 E CA 1.209 57.572 56.400 -0.063 0.000 0.801 854 E CB -0.198 29.460 29.700 -0.070 0.000 0.743 854 E HN 0.350 nan 8.360 nan 0.000 0.453 855 L N 0.592 121.745 121.223 -0.117 0.000 2.017 855 L HA -0.126 4.219 4.340 0.008 0.000 0.208 855 L C 2.386 179.135 176.870 -0.201 0.000 1.073 855 L CA 1.368 56.124 54.840 -0.140 0.000 0.745 855 L CB -0.623 41.354 42.059 -0.136 0.000 0.894 855 L HN 0.027 nan 8.230 nan 0.000 0.432 856 V N -0.155 119.623 119.914 -0.226 0.000 2.515 856 V HA -0.265 3.860 4.120 0.008 0.000 0.250 856 V C 2.616 178.347 176.094 -0.604 0.000 1.058 856 V CA 1.862 63.862 62.300 -0.500 0.000 1.064 856 V CB -0.363 31.281 31.823 -0.298 0.000 0.675 856 V HN 0.662 nan 8.190 nan 0.000 0.461 857 E N -0.068 120.006 120.200 -0.211 0.000 2.077 857 E HA -0.265 4.090 4.350 0.008 0.000 0.193 857 E C 2.250 178.818 176.600 -0.054 0.000 0.989 857 E CA 1.394 57.765 56.400 -0.049 0.000 0.800 857 E CB -0.058 29.652 29.700 0.018 0.000 0.746 857 E HN 0.541 nan 8.360 nan 0.000 0.452 858 K N 0.130 120.470 120.400 -0.100 0.000 2.097 858 K HA -0.095 4.230 4.320 0.008 0.000 0.206 858 K C 2.134 178.670 176.600 -0.106 0.000 1.049 858 K CA 1.237 57.477 56.287 -0.079 0.000 0.933 858 K CB -0.033 32.410 32.500 -0.096 0.000 0.717 858 K HN 0.230 nan 8.250 nan 0.000 0.442 859 I N -0.028 120.409 120.570 -0.223 0.000 2.202 859 I HA -0.247 3.928 4.170 0.008 0.000 0.242 859 I C 1.776 177.830 176.117 -0.106 0.000 1.091 859 I CA 1.070 62.221 61.300 -0.248 0.000 1.368 859 I CB -0.193 37.597 38.000 -0.349 0.000 1.058 859 I HN 0.037 nan 8.210 nan 0.000 0.410 860 F N 0.104 119.923 119.950 -0.218 0.000 2.171 860 F HA -0.166 4.366 4.527 0.009 0.000 0.300 860 F C 2.381 178.279 175.800 0.163 0.000 1.090 860 F CA 1.078 58.965 58.000 -0.188 0.000 1.293 860 F CB -0.810 38.124 39.000 -0.111 0.000 1.013 860 F HN 0.057 nan 8.300 nan 0.000 0.486 861 M N -0.586 119.192 119.600 0.296 0.000 2.619 861 M HA 0.129 4.614 4.480 0.008 0.000 0.251 861 M C 1.919 178.365 176.300 0.244 0.000 1.106 861 M CA 0.526 55.970 55.300 0.240 0.000 1.086 861 M CB -1.496 31.199 32.600 0.159 0.000 1.465 861 M HN 0.107 nan 8.290 nan 0.000 0.506 862 A N -0.926 122.064 122.820 0.283 0.000 2.251 862 A HA 0.048 4.373 4.320 0.008 0.000 0.209 862 A C 2.222 180.115 177.584 0.516 0.000 1.187 862 A CA 0.901 53.127 52.037 0.314 0.000 0.823 862 A CB -0.457 18.604 19.000 0.102 0.000 0.846 862 A HN 0.411 nan 8.150 nan 0.000 0.486 863 S N 0.538 116.555 115.700 0.529 0.000 2.368 863 S HA -0.234 4.241 4.470 0.008 0.000 0.226 863 S C 1.763 176.464 174.600 0.168 0.000 1.044 863 S CA 1.922 60.357 58.200 0.392 0.000 1.062 863 S CB -0.313 63.083 63.200 0.326 0.000 0.931 863 S HN 0.622 nan 8.310 nan 0.000 0.440 864 E N 0.520 120.805 120.200 0.142 0.000 2.338 864 E HA -0.031 4.324 4.350 0.008 0.000 0.197 864 E C 1.989 178.609 176.600 0.033 0.000 1.007 864 E CA 0.461 56.900 56.400 0.064 0.000 0.849 864 E CB -0.208 29.528 29.700 0.060 0.000 0.774 864 E HN 0.552 nan 8.360 nan 0.000 0.506 865 I N 0.559 121.170 120.570 0.068 0.000 2.546 865 I HA -0.099 4.076 4.170 0.008 0.000 0.255 865 I C 1.278 177.399 176.117 0.007 0.000 1.163 865 I CA 0.125 61.421 61.300 -0.007 0.000 1.457 865 I CB -0.965 36.979 38.000 -0.093 0.000 1.092 865 I HN 0.068 nan 8.210 nan 0.000 0.434 866 L N 3.483 124.701 121.223 -0.008 0.000 2.559 866 L HA 0.097 4.442 4.340 0.008 0.000 0.274 866 L C -2.049 174.727 176.870 -0.156 0.000 1.205 866 L CA -0.928 53.787 54.840 -0.207 0.000 0.907 866 L CB -0.234 41.552 42.059 -0.456 0.000 1.153 866 L HN -0.085 nan 8.230 nan 0.000 0.490 867 P HA 0.089 nan 4.420 nan 0.000 0.267 867 P C -2.179 175.053 177.300 -0.114 0.000 1.200 867 P CA -0.927 62.102 63.100 -0.119 0.000 0.772 867 P CB 0.164 31.788 31.700 -0.128 0.000 0.855 868 P HA -0.140 nan 4.420 nan 0.000 0.217 868 P C 1.230 178.516 177.300 -0.024 0.000 1.150 868 P CA 1.766 64.837 63.100 -0.048 0.000 0.832 868 P CB -0.326 31.350 31.700 -0.040 0.000 0.787 869 T N 0.042 114.586 114.554 -0.016 0.000 2.777 869 T HA -0.126 4.229 4.350 0.008 0.000 0.266 869 T C 1.662 176.380 174.700 0.030 0.000 1.040 869 T CA 0.920 63.043 62.100 0.038 0.000 1.141 869 T CB -0.895 68.011 68.868 0.064 0.000 0.868 869 T HN -0.002 nan 8.240 nan 0.000 0.444 870 L N 1.438 122.625 121.223 -0.061 0.000 2.046 870 L HA 0.017 4.362 4.340 0.008 0.000 0.208 870 L C 2.390 178.918 176.870 -0.570 0.000 1.077 870 L CA 1.637 56.303 54.840 -0.290 0.000 0.747 870 L CB -0.483 41.338 42.059 -0.397 0.000 0.896 870 L HN 0.075 nan 8.230 nan 0.000 0.432 871 R N -1.901 118.399 120.500 -0.335 0.000 2.120 871 R HA -0.215 4.130 4.340 0.008 0.000 0.234 871 R C 2.238 178.503 176.300 -0.059 0.000 1.123 871 R CA 1.674 57.660 56.100 -0.191 0.000 0.975 871 R CB -0.739 29.507 30.300 -0.090 0.000 0.866 871 R HN 0.458 nan 8.270 nan 0.000 0.446 872 Y N 1.534 121.755 120.300 -0.132 0.000 2.200 872 Y HA -0.138 4.417 4.550 0.008 0.000 0.290 872 Y C 1.929 177.779 175.900 -0.083 0.000 1.137 872 Y CA 1.233 59.282 58.100 -0.085 0.000 1.163 872 Y CB -0.186 38.225 38.460 -0.082 0.000 0.988 872 Y HN -0.095 nan 8.280 nan 0.000 0.518 873 I N -0.873 119.563 120.570 -0.224 0.000 2.286 873 I HA -0.345 3.830 4.170 0.008 0.000 0.248 873 I C 1.801 177.828 176.117 -0.151 0.000 1.115 873 I CA 1.068 62.199 61.300 -0.282 0.000 1.392 873 I CB -0.515 37.329 38.000 -0.258 0.000 1.065 873 I HN 0.212 nan 8.210 nan 0.000 0.418 874 Y N 0.908 121.085 120.300 -0.205 0.000 2.181 874 Y HA -0.127 4.428 4.550 0.007 0.000 0.288 874 Y C 2.660 178.471 175.900 -0.148 0.000 1.146 874 Y CA 0.904 58.907 58.100 -0.162 0.000 1.164 874 Y CB -1.634 36.743 38.460 -0.139 0.000 0.982 874 Y HN 0.129 nan 8.280 nan 0.000 0.515 875 G N -1.370 107.423 108.800 -0.011 0.000 2.432 875 G HA2 -0.236 3.729 3.960 0.008 0.000 0.219 875 G HA3 -0.236 3.729 3.960 0.008 0.000 0.219 875 G C 1.784 176.603 174.900 -0.135 0.000 1.135 875 G CA 1.240 46.294 45.100 -0.077 0.000 0.767 875 G HN 0.463 nan 8.290 nan 0.000 0.550 876 C N 0.027 119.178 119.300 -0.249 0.000 2.457 876 C HA 0.171 4.636 4.460 0.008 0.000 0.278 876 C C 2.873 177.820 174.990 -0.073 0.000 1.309 876 C CA 0.204 59.088 59.018 -0.223 0.000 1.735 876 C CB -0.954 26.576 27.740 -0.350 0.000 1.992 876 C HN 0.442 nan 8.230 nan 0.000 0.493 877 L N 0.412 121.624 121.223 -0.018 0.000 2.042 877 L HA -0.258 4.087 4.340 0.008 0.000 0.210 877 L C 2.788 179.721 176.870 0.104 0.000 1.076 877 L CA 1.648 56.544 54.840 0.092 0.000 0.749 877 L CB -0.726 41.412 42.059 0.131 0.000 0.893 877 L HN 0.471 nan 8.230 nan 0.000 0.432 878 Q N -0.398 119.436 119.800 0.057 0.000 2.050 878 Q HA -0.189 4.155 4.340 0.008 0.000 0.202 878 Q C 2.261 178.297 176.000 0.060 0.000 0.980 878 Q CA 1.146 56.984 55.803 0.059 0.000 0.840 878 Q CB -0.043 28.709 28.738 0.024 0.000 0.898 878 Q HN 0.298 nan 8.270 nan 0.000 0.424 879 K N 0.348 120.763 120.400 0.025 0.000 2.147 879 K HA -0.045 4.280 4.320 0.008 0.000 0.205 879 K C 2.159 178.790 176.600 0.051 0.000 1.049 879 K CA 0.922 57.224 56.287 0.025 0.000 0.936 879 K CB -0.242 32.249 32.500 -0.016 0.000 0.722 879 K HN 0.051 nan 8.250 nan 0.000 0.446 880 S N 0.952 116.682 115.700 0.049 0.000 2.368 880 S HA -0.102 4.373 4.470 0.008 0.000 0.224 880 S C 2.113 176.771 174.600 0.096 0.000 1.029 880 S CA 1.385 59.621 58.200 0.060 0.000 0.988 880 S CB -0.231 63.006 63.200 0.061 0.000 0.838 880 S HN 0.293 nan 8.310 nan 0.000 0.462 881 V N 0.125 120.136 119.914 0.162 0.000 2.719 881 V HA -0.061 4.064 4.120 0.008 0.000 0.252 881 V C 1.859 178.100 176.094 0.244 0.000 1.065 881 V CA 1.163 63.625 62.300 0.269 0.000 1.086 881 V CB -0.945 31.123 31.823 0.408 0.000 0.700 881 V HN 0.358 nan 8.190 nan 0.000 0.467 882 Q N 0.065 119.965 119.800 0.166 0.000 2.119 882 Q HA -0.214 4.131 4.340 0.008 0.000 0.201 882 Q C 2.249 178.307 176.000 0.096 0.000 0.972 882 Q CA 2.118 57.999 55.803 0.131 0.000 0.847 882 Q CB -0.351 28.446 28.738 0.098 0.000 0.903 882 Q HN 0.896 nan 8.270 nan 0.000 0.433 883 H N 0.751 119.816 119.070 -0.009 0.000 2.363 883 H HA -0.081 4.480 4.556 0.008 0.000 0.301 883 H C 1.996 177.247 175.328 -0.128 0.000 1.074 883 H CA 1.753 57.767 56.048 -0.056 0.000 1.354 883 H CB 0.269 29.992 29.762 -0.065 0.000 1.397 883 H HN -0.037 nan 8.280 nan 0.000 0.516 884 K N -0.626 119.643 120.400 -0.217 0.000 2.062 884 K HA -0.048 4.277 4.320 0.008 0.000 0.205 884 K C -0.188 176.038 176.600 -0.623 0.000 1.051 884 K CA 0.927 56.863 56.287 -0.584 0.000 0.941 884 K CB 0.238 32.151 32.500 -0.979 0.000 0.719 884 K HN 0.287 nan 8.250 nan 0.000 0.440 885 W N 0.927 122.203 121.300 -0.040 0.000 2.319 885 W HA 0.291 4.956 4.660 0.008 0.000 0.288 885 W C -2.370 174.128 176.519 -0.036 0.000 0.959 885 W CA -2.091 55.231 57.345 -0.039 0.000 1.784 885 W CB 1.115 30.561 29.460 -0.023 0.000 1.848 885 W HN 0.049 nan 8.180 nan 0.000 0.408 886 P HA -0.107 nan 4.420 nan 0.000 0.226 886 P C 1.637 178.973 177.300 0.060 0.000 1.153 886 P CA 1.887 65.017 63.100 0.050 0.000 0.777 886 P CB 0.211 31.901 31.700 -0.017 0.000 0.794 887 T N -6.234 108.364 114.554 0.074 0.000 3.069 887 T HA 0.102 4.457 4.350 0.008 0.000 0.252 887 T C 0.767 175.496 174.700 0.048 0.000 1.053 887 T CA -0.236 61.894 62.100 0.050 0.000 0.964 887 T CB -0.618 68.272 68.868 0.037 0.000 1.005 887 T HN -0.111 nan 8.240 nan 0.000 0.532 888 N N 3.055 121.801 118.700 0.077 0.000 2.469 888 N HA 0.107 4.852 4.740 0.008 0.000 0.239 888 N C 0.815 176.349 175.510 0.041 0.000 1.053 888 N CA 0.059 53.130 53.050 0.037 0.000 0.937 888 N CB 1.403 39.897 38.487 0.011 0.000 1.163 888 N HN 0.413 nan 8.380 nan 0.000 0.509 889 T N -0.631 113.934 114.554 0.017 0.000 3.219 889 T HA 0.024 4.379 4.350 0.008 0.000 0.249 889 T C 1.214 175.919 174.700 0.008 0.000 1.099 889 T CA 0.182 62.294 62.100 0.020 0.000 0.988 889 T CB 0.131 69.008 68.868 0.014 0.000 0.999 889 T HN 0.326 nan 8.240 nan 0.000 0.550 890 T N 0.649 115.199 114.554 -0.008 0.000 3.000 890 T HA 0.265 4.620 4.350 0.008 0.000 0.248 890 T C 1.753 176.440 174.700 -0.022 0.000 1.034 890 T CA -0.168 61.917 62.100 -0.025 0.000 1.060 890 T CB -0.148 68.689 68.868 -0.051 0.000 0.983 890 T HN 0.094 nan 8.240 nan 0.000 0.482 891 M N 1.931 121.524 119.600 -0.011 0.000 2.213 891 M HA 0.012 4.496 4.480 0.008 0.000 0.263 891 M C 2.186 178.520 176.300 0.057 0.000 1.062 891 M CA 1.295 56.601 55.300 0.010 0.000 1.105 891 M CB -0.939 31.695 32.600 0.056 0.000 1.385 891 M HN 0.391 nan 8.290 nan 0.000 0.417 892 R N -0.109 120.425 120.500 0.057 0.000 2.189 892 R HA -0.068 4.277 4.340 0.008 0.000 0.223 892 R C 1.754 178.065 176.300 0.018 0.000 1.092 892 R CA 1.925 58.055 56.100 0.051 0.000 0.989 892 R CB -1.141 29.184 30.300 0.041 0.000 0.876 892 R HN 0.433 nan 8.270 nan 0.000 0.457 893 T N -1.974 112.584 114.554 0.006 0.000 3.031 893 T HA 0.191 4.546 4.350 0.008 0.000 0.254 893 T C 1.862 176.564 174.700 0.005 0.000 1.060 893 T CA -0.135 61.962 62.100 -0.006 0.000 1.135 893 T CB -0.018 68.844 68.868 -0.010 0.000 0.896 893 T HN 0.161 nan 8.240 nan 0.000 0.472 894 R N 0.655 121.157 120.500 0.004 0.000 2.096 894 R HA 0.072 4.417 4.340 0.008 0.000 0.235 894 R C 2.511 178.824 176.300 0.021 0.000 1.127 894 R CA 1.078 57.178 56.100 0.000 0.000 0.968 894 R CB -0.940 29.342 30.300 -0.030 0.000 0.861 894 R HN 0.306 nan 8.270 nan 0.000 0.440 895 V N 0.934 120.884 119.914 0.061 0.000 2.626 895 V HA -0.141 3.983 4.120 0.008 0.000 0.252 895 V C 2.078 178.217 176.094 0.074 0.000 1.067 895 V CA 1.321 63.701 62.300 0.134 0.000 1.081 895 V CB 0.096 32.072 31.823 0.254 0.000 0.686 895 V HN 0.067 nan 8.190 nan 0.000 0.468 896 V N -0.656 119.243 119.914 -0.024 0.000 2.488 896 V HA -0.145 3.980 4.120 0.008 0.000 0.246 896 V C 2.652 178.664 176.094 -0.137 0.000 1.046 896 V CA 2.056 64.229 62.300 -0.211 0.000 1.053 896 V CB -0.310 31.337 31.823 -0.294 0.000 0.679 896 V HN 0.643 nan 8.190 nan 0.000 0.458 897 S N 0.915 116.625 115.700 0.018 0.000 2.383 897 S HA -0.151 4.324 4.470 0.008 0.000 0.229 897 S C 2.057 176.719 174.600 0.102 0.000 1.030 897 S CA 1.780 60.091 58.200 0.185 0.000 1.002 897 S CB -0.613 62.684 63.200 0.162 0.000 0.829 897 S HN 0.636 nan 8.310 nan 0.000 0.467 898 G N -0.886 107.878 108.800 -0.059 0.000 2.498 898 G HA2 -0.044 3.921 3.960 0.008 0.000 0.219 898 G HA3 -0.044 3.921 3.960 0.008 0.000 0.219 898 G C 0.973 175.615 174.900 -0.429 0.000 1.119 898 G CA 0.580 45.546 45.100 -0.222 0.000 0.766 898 G HN 0.562 nan 8.290 nan 0.000 0.552 899 F N -0.945 118.961 119.950 -0.072 0.000 2.343 899 F HA 0.241 4.773 4.527 0.008 0.000 0.286 899 F C 2.407 178.195 175.800 -0.021 0.000 1.057 899 F CA 0.145 58.108 58.000 -0.063 0.000 1.365 899 F CB -0.446 38.496 39.000 -0.097 0.000 1.114 899 F HN 0.000 nan 8.300 nan 0.000 0.545 900 V N -1.007 118.942 119.914 0.058 0.000 2.871 900 V HA -0.151 3.974 4.120 0.008 0.000 0.256 900 V C 1.474 177.416 176.094 -0.254 0.000 1.082 900 V CA 1.734 63.998 62.300 -0.060 0.000 1.105 900 V CB -0.224 31.493 31.823 -0.176 0.000 0.713 900 V HN 0.191 nan 8.190 nan 0.000 0.473 901 F N -1.395 118.639 119.950 0.140 0.000 2.482 901 F HA 0.223 4.754 4.527 0.007 0.000 0.278 901 F C 1.705 177.553 175.800 0.080 0.000 0.969 901 F CA 1.010 59.083 58.000 0.122 0.000 1.223 901 F CB -0.765 38.297 39.000 0.104 0.000 1.140 901 F HN 0.045 nan 8.300 nan 0.000 0.672 902 L N 0.505 121.860 121.223 0.219 0.000 2.127 902 L HA -0.089 4.256 4.340 0.008 0.000 0.211 902 L C 1.579 178.504 176.870 0.092 0.000 1.089 902 L CA 2.001 56.910 54.840 0.115 0.000 0.757 902 L CB -0.286 41.792 42.059 0.032 0.000 0.899 902 L HN 0.055 nan 8.230 nan 0.000 0.434 903 R N -2.058 118.495 120.500 0.088 0.000 2.543 903 R HA 0.228 4.573 4.340 0.008 0.000 0.323 903 R C 0.478 176.883 176.300 0.175 0.000 1.002 903 R CA 0.164 56.335 56.100 0.119 0.000 1.106 903 R CB 0.556 30.922 30.300 0.110 0.000 1.280 903 R HN 0.298 nan 8.270 nan 0.000 0.549 904 L N -1.279 120.042 121.223 0.164 0.000 3.099 904 L HA 0.329 4.673 4.340 0.008 0.000 0.165 904 L C 1.330 178.288 176.870 0.146 0.000 1.151 904 L CA 0.609 55.559 54.840 0.183 0.000 0.878 904 L CB -0.176 41.977 42.059 0.155 0.000 1.615 904 L HN -0.082 nan 8.230 nan 0.000 0.545 905 I N 0.023 120.639 120.570 0.076 0.000 2.202 905 I HA -0.308 3.867 4.170 0.008 0.000 0.242 905 I C 2.291 178.489 176.117 0.136 0.000 1.091 905 I CA 1.554 62.891 61.300 0.060 0.000 1.368 905 I CB -0.174 37.815 38.000 -0.019 0.000 1.058 905 I HN 0.446 nan 8.210 nan 0.000 0.410 906 C N 0.633 120.048 119.300 0.191 0.000 2.457 906 C HA -0.025 4.440 4.460 0.008 0.000 0.278 906 C C 0.170 175.242 174.990 0.137 0.000 1.309 906 C CA 0.540 59.661 59.018 0.173 0.000 1.735 906 C CB -1.817 26.034 27.740 0.185 0.000 1.992 906 C HN 0.352 nan 8.230 nan 0.000 0.493 907 P HA -0.082 nan 4.420 nan 0.000 0.216 907 P C 1.553 178.947 177.300 0.157 0.000 1.150 907 P CA 2.301 65.484 63.100 0.139 0.000 0.837 907 P CB -0.151 31.640 31.700 0.150 0.000 0.786 908 A N -0.884 122.051 122.820 0.191 0.000 1.930 908 A HA -0.135 4.190 4.320 0.008 0.000 0.217 908 A C 2.165 179.829 177.584 0.134 0.000 1.175 908 A CA 1.227 53.395 52.037 0.218 0.000 0.627 908 A CB -1.513 17.602 19.000 0.192 0.000 0.815 908 A HN 0.119 nan 8.150 nan 0.000 0.443 909 I N -0.508 120.121 120.570 0.098 0.000 2.315 909 I HA -0.216 3.958 4.170 0.008 0.000 0.248 909 I C 2.273 178.431 176.117 0.068 0.000 1.117 909 I CA 0.927 62.268 61.300 0.068 0.000 1.404 909 I CB -0.258 37.778 38.000 0.060 0.000 1.071 909 I HN 0.269 nan 8.210 nan 0.000 0.419 910 L N 0.179 121.450 121.223 0.080 0.000 2.093 910 L HA -0.120 4.225 4.340 0.008 0.000 0.208 910 L C 0.802 177.712 176.870 0.066 0.000 1.085 910 L CA 0.956 55.837 54.840 0.069 0.000 0.755 910 L CB -0.267 41.836 42.059 0.073 0.000 0.904 910 L HN 0.300 nan 8.230 nan 0.000 0.435 911 N N -0.875 117.873 118.700 0.080 0.000 2.690 911 N HA 0.195 4.940 4.740 0.008 0.000 0.255 911 N C -2.232 173.336 175.510 0.097 0.000 1.195 911 N CA -1.660 51.434 53.050 0.073 0.000 0.790 911 N CB 1.168 39.693 38.487 0.062 0.000 1.216 911 N HN -0.235 nan 8.380 nan 0.000 0.528 912 P HA 0.019 nan 4.420 nan 0.000 0.234 912 P C 1.075 178.446 177.300 0.119 0.000 1.167 912 P CA 0.585 63.753 63.100 0.113 0.000 0.763 912 P CB 0.301 32.044 31.700 0.071 0.000 0.835 913 R N -1.056 119.492 120.500 0.081 0.000 2.115 913 R HA 0.028 4.373 4.340 0.008 0.000 0.230 913 R C 1.838 178.169 176.300 0.051 0.000 1.111 913 R CA 0.964 57.100 56.100 0.060 0.000 0.976 913 R CB -0.474 29.847 30.300 0.035 0.000 0.870 913 R HN 0.179 nan 8.270 nan 0.000 0.445 914 M N -0.853 118.771 119.600 0.041 0.000 2.476 914 M HA -0.037 4.448 4.480 0.008 0.000 0.262 914 M C 0.496 176.670 176.300 -0.210 0.000 1.079 914 M CA 1.209 56.467 55.300 -0.069 0.000 1.104 914 M CB -0.019 32.532 32.600 -0.082 0.000 1.409 914 M HN -0.014 nan 8.290 nan 0.000 0.467 915 F N 0.094 120.086 119.950 0.070 0.000 2.647 915 F HA 0.291 4.823 4.527 0.009 0.000 0.300 915 F C 0.782 176.689 175.800 0.179 0.000 1.106 915 F CA -0.363 57.698 58.000 0.102 0.000 1.313 915 F CB -0.177 38.886 39.000 0.106 0.000 1.007 915 F HN 0.215 nan 8.300 nan 0.000 0.536 916 N N 0.742 119.568 118.700 0.209 0.000 2.725 916 N HA -0.245 4.500 4.740 0.008 0.000 0.249 916 N C 1.210 176.796 175.510 0.128 0.000 1.103 916 N CA 0.713 53.851 53.050 0.147 0.000 0.707 916 N CB -1.245 37.322 38.487 0.133 0.000 1.043 916 N HN 0.362 nan 8.380 nan 0.000 0.553 917 I N -0.535 120.120 120.570 0.141 0.000 2.353 917 I HA -0.078 4.097 4.170 0.008 0.000 0.248 917 I C 1.134 177.248 176.117 -0.005 0.000 1.119 917 I CA 1.017 62.329 61.300 0.020 0.000 1.417 917 I CB 0.090 38.124 38.000 0.058 0.000 1.078 917 I HN 0.145 nan 8.210 nan 0.000 0.421 918 I N -1.976 118.610 120.570 0.028 0.000 2.892 918 I HA 0.220 4.395 4.170 0.008 0.000 0.306 918 I C 0.761 176.888 176.117 0.018 0.000 1.078 918 I CA 0.228 61.535 61.300 0.013 0.000 1.032 918 I CB 2.121 40.131 38.000 0.016 0.000 1.229 918 I HN -0.302 nan 8.210 nan 0.000 0.435 919 S N 1.251 116.957 115.700 0.009 0.000 2.564 919 S HA 0.314 4.789 4.470 0.008 0.000 0.231 919 S C -0.249 174.356 174.600 0.008 0.000 1.067 919 S CA -0.019 58.187 58.200 0.009 0.000 0.908 919 S CB 0.147 63.349 63.200 0.004 0.000 0.809 919 S HN 0.655 nan 8.310 nan 0.000 0.491 920 D N 1.194 121.598 120.400 0.007 0.000 2.340 920 D HA 0.372 5.017 4.640 0.008 0.000 0.240 920 D C -0.759 175.546 176.300 0.008 0.000 1.001 920 D CA -0.182 53.822 54.000 0.006 0.000 0.888 920 D CB 1.848 42.649 40.800 0.003 0.000 1.310 920 D HN 0.002 nan 8.370 nan 0.000 0.474 921 S N 1.660 117.365 115.700 0.009 0.000 2.549 921 S HA 0.181 4.656 4.470 0.008 0.000 0.286 921 S C -2.070 172.535 174.600 0.009 0.000 1.314 921 S CA -0.731 57.475 58.200 0.010 0.000 1.062 921 S CB 0.086 63.291 63.200 0.009 0.000 0.865 921 S HN 0.250 nan 8.310 nan 0.000 0.498 922 P HA 0.110 nan 4.420 nan 0.000 0.269 922 P C -0.083 177.221 177.300 0.007 0.000 1.209 922 P CA -0.360 62.745 63.100 0.009 0.000 0.776 922 P CB 0.336 32.044 31.700 0.013 0.000 0.876 923 S N 2.822 118.524 115.700 0.004 0.000 2.580 923 S HA 0.099 4.574 4.470 0.008 0.000 0.266 923 S C -1.584 173.018 174.600 0.003 0.000 1.354 923 S CA -0.632 57.569 58.200 0.001 0.000 1.008 923 S CB -0.402 62.797 63.200 -0.001 0.000 0.898 923 S HN 0.269 nan 8.310 nan 0.000 0.555 924 P HA -0.069 nan 4.420 nan 0.000 0.215 924 P C 1.379 178.679 177.300 0.001 0.000 1.153 924 P CA 1.145 64.245 63.100 0.000 0.000 0.853 924 P CB -0.085 31.613 31.700 -0.004 0.000 0.788 925 I N -0.909 119.660 120.570 -0.001 0.000 2.252 925 I HA -0.226 3.949 4.170 0.008 0.000 0.245 925 I C 2.286 178.409 176.117 0.011 0.000 1.102 925 I CA 1.378 62.679 61.300 0.001 0.000 1.385 925 I CB -0.715 37.282 38.000 -0.006 0.000 1.064 925 I HN -0.084 nan 8.210 nan 0.000 0.414 926 A N 0.761 123.587 122.820 0.010 0.000 1.930 926 A HA -0.124 4.201 4.320 0.008 0.000 0.217 926 A C 2.544 180.138 177.584 0.015 0.000 1.175 926 A CA 1.704 53.750 52.037 0.015 0.000 0.627 926 A CB -0.709 18.297 19.000 0.011 0.000 0.815 926 A HN 0.421 nan 8.150 nan 0.000 0.443 927 A N -0.184 122.644 122.820 0.014 0.000 1.902 927 A HA -0.142 4.183 4.320 0.008 0.000 0.217 927 A C 2.188 179.783 177.584 0.019 0.000 1.181 927 A CA 2.092 54.139 52.037 0.017 0.000 0.623 927 A CB -0.414 18.595 19.000 0.015 0.000 0.818 927 A HN 0.461 nan 8.150 nan 0.000 0.443 928 R N -0.316 120.194 120.500 0.016 0.000 2.075 928 R HA -0.059 4.285 4.340 0.008 0.000 0.232 928 R C 2.094 178.407 176.300 0.021 0.000 1.126 928 R CA 2.430 58.541 56.100 0.018 0.000 0.963 928 R CB -1.335 28.971 30.300 0.011 0.000 0.858 928 R HN 0.423 nan 8.270 nan 0.000 0.435 929 T N 1.264 115.830 114.554 0.020 0.000 2.746 929 T HA -0.080 4.275 4.350 0.008 0.000 0.267 929 T C 1.714 176.418 174.700 0.007 0.000 1.039 929 T CA 1.511 63.621 62.100 0.015 0.000 1.142 929 T CB -0.194 68.690 68.868 0.027 0.000 0.866 929 T HN 0.139 nan 8.240 nan 0.000 0.444 930 L N 0.171 121.402 121.223 0.013 0.000 2.042 930 L HA -0.079 4.266 4.340 0.008 0.000 0.210 930 L C 2.444 179.331 176.870 0.027 0.000 1.076 930 L CA 1.300 56.150 54.840 0.017 0.000 0.749 930 L CB -0.574 41.499 42.059 0.024 0.000 0.893 930 L HN 0.274 nan 8.230 nan 0.000 0.432 931 I N -0.412 120.177 120.570 0.032 0.000 2.226 931 I HA -0.315 3.860 4.170 0.008 0.000 0.245 931 I C 2.357 178.500 176.117 0.043 0.000 1.100 931 I CA 1.359 62.685 61.300 0.043 0.000 1.374 931 I CB -0.138 37.889 38.000 0.045 0.000 1.057 931 I HN 0.214 nan 8.210 nan 0.000 0.413 932 L N -0.573 120.668 121.223 0.029 0.000 2.179 932 L HA -0.118 4.227 4.340 0.008 0.000 0.208 932 L C 2.479 179.353 176.870 0.007 0.000 1.096 932 L CA 0.564 55.414 54.840 0.016 0.000 0.779 932 L CB -0.384 41.678 42.059 0.004 0.000 0.922 932 L HN 0.072 nan 8.230 nan 0.000 0.443 933 V N 0.171 120.082 119.914 -0.006 0.000 2.307 933 V HA -0.243 3.882 4.120 0.008 0.000 0.245 933 V C 2.751 178.858 176.094 0.022 0.000 1.045 933 V CA 1.801 64.086 62.300 -0.024 0.000 1.024 933 V CB -0.690 31.106 31.823 -0.044 0.000 0.651 933 V HN 0.457 nan 8.190 nan 0.000 0.449 934 A N -0.500 122.347 122.820 0.045 0.000 1.933 934 A HA -0.262 4.063 4.320 0.008 0.000 0.218 934 A C 2.332 179.972 177.584 0.095 0.000 1.175 934 A CA 2.161 54.242 52.037 0.074 0.000 0.628 934 A CB -0.467 18.578 19.000 0.076 0.000 0.814 934 A HN 0.510 nan 8.150 nan 0.000 0.444 935 K N -0.205 120.260 120.400 0.108 0.000 2.026 935 K HA -0.109 4.216 4.320 0.008 0.000 0.208 935 K C 2.259 179.023 176.600 0.273 0.000 1.048 935 K CA 1.580 57.972 56.287 0.175 0.000 0.929 935 K CB -0.162 32.437 32.500 0.164 0.000 0.713 935 K HN 0.456 nan 8.250 nan 0.000 0.439 936 S N 0.346 116.197 115.700 0.252 0.000 2.368 936 S HA -0.108 4.367 4.470 0.008 0.000 0.225 936 S C 1.927 176.641 174.600 0.190 0.000 1.030 936 S CA 1.230 59.614 58.200 0.307 0.000 0.999 936 S CB -0.098 63.195 63.200 0.155 0.000 0.844 936 S HN 0.105 nan 8.310 nan 0.000 0.459 937 V N 1.658 121.634 119.914 0.104 0.000 2.427 937 V HA -0.138 3.987 4.120 0.008 0.000 0.248 937 V C 2.581 178.626 176.094 -0.081 0.000 1.051 937 V CA 1.666 63.980 62.300 0.023 0.000 1.048 937 V CB -0.636 31.213 31.823 0.043 0.000 0.666 937 V HN 0.344 nan 8.190 nan 0.000 0.456 938 Q N 0.783 120.576 119.800 -0.011 0.000 2.079 938 Q HA -0.163 4.182 4.340 0.008 0.000 0.200 938 Q C 1.922 177.847 176.000 -0.125 0.000 0.974 938 Q CA 2.033 57.812 55.803 -0.039 0.000 0.840 938 Q CB -0.497 28.257 28.738 0.026 0.000 0.898 938 Q HN 0.655 nan 8.270 nan 0.000 0.430 939 N N -0.582 118.018 118.700 -0.168 0.000 2.142 939 N HA -0.122 4.623 4.740 0.008 0.000 0.186 939 N C 1.301 176.655 175.510 -0.259 0.000 1.023 939 N CA 1.078 53.933 53.050 -0.326 0.000 0.852 939 N CB -0.339 37.696 38.487 -0.752 0.000 0.998 939 N HN 0.258 nan 8.380 nan 0.000 0.424 940 L N 0.732 121.839 121.223 -0.194 0.000 2.042 940 L HA -0.032 4.313 4.340 0.008 0.000 0.210 940 L C 1.908 178.629 176.870 -0.247 0.000 1.076 940 L CA 1.647 56.364 54.840 -0.206 0.000 0.749 940 L CB -1.032 40.921 42.059 -0.175 0.000 0.893 940 L HN 0.169 nan 8.230 nan 0.000 0.432 941 A N -0.716 121.898 122.820 -0.344 0.000 1.972 941 A HA -0.177 4.148 4.320 0.008 0.000 0.219 941 A C 1.899 179.378 177.584 -0.174 0.000 1.169 941 A CA 1.769 53.565 52.037 -0.402 0.000 0.635 941 A CB -0.638 18.033 19.000 -0.548 0.000 0.810 941 A HN 0.627 nan 8.150 nan 0.000 0.446 942 N N -0.498 118.109 118.700 -0.156 0.000 2.336 942 N HA 0.171 4.916 4.740 0.008 0.000 0.189 942 N C -0.019 175.417 175.510 -0.123 0.000 1.113 942 N CA 0.273 53.253 53.050 -0.118 0.000 0.858 942 N CB 0.008 38.423 38.487 -0.120 0.000 0.970 942 N HN 0.440 nan 8.380 nan 0.000 0.471 943 L N -0.143 120.996 121.223 -0.140 0.000 3.597 943 L HA -0.193 4.152 4.340 0.008 0.000 0.440 943 L C -0.654 176.137 176.870 -0.132 0.000 1.277 943 L CA 0.094 54.859 54.840 -0.126 0.000 0.852 943 L CB -2.049 39.956 42.059 -0.090 0.000 1.708 943 L HN -0.049 nan 8.230 nan 0.000 0.885 944 V N -3.766 116.044 119.914 -0.175 0.000 2.760 944 V HA 0.623 4.748 4.120 0.008 0.000 0.309 944 V C 0.287 176.230 176.094 -0.250 0.000 1.077 944 V CA -1.026 61.165 62.300 -0.182 0.000 0.910 944 V CB 2.045 33.763 31.823 -0.175 0.000 1.008 944 V HN 0.232 nan 8.190 nan 0.000 0.424 945 E N 2.754 122.849 120.200 -0.176 0.000 2.373 945 E HA 0.428 4.783 4.350 0.008 0.000 0.263 945 E C -1.002 175.489 176.600 -0.181 0.000 1.073 945 E CA -0.367 55.943 56.400 -0.151 0.000 0.894 945 E CB 0.865 30.544 29.700 -0.035 0.000 1.008 945 E HN 0.657 nan 8.360 nan 0.000 0.420 946 F N 1.194 121.124 119.950 -0.033 0.000 2.538 946 F HA 0.190 4.722 4.527 0.007 0.000 0.371 946 F C 1.246 177.020 175.800 -0.044 0.000 1.087 946 F CA 0.235 58.204 58.000 -0.051 0.000 1.250 946 F CB 0.444 39.401 39.000 -0.073 0.000 1.110 946 F HN 0.391 nan 8.300 nan 0.000 0.570 947 G N 1.148 110.027 108.800 0.132 0.000 2.532 947 G HA2 0.458 4.423 3.960 0.008 0.000 0.291 947 G HA3 0.458 4.423 3.960 0.008 0.000 0.291 947 G C 0.715 175.650 174.900 0.058 0.000 1.349 947 G CA -0.301 44.840 45.100 0.068 0.000 1.038 947 G HN 0.814 nan 8.290 nan 0.000 0.518 948 A N -0.694 122.147 122.820 0.036 0.000 2.121 948 A HA -0.013 4.312 4.320 0.008 0.000 0.218 948 A C 2.069 179.669 177.584 0.025 0.000 1.154 948 A CA 1.893 53.947 52.037 0.028 0.000 0.679 948 A CB -0.399 18.615 19.000 0.023 0.000 0.795 948 A HN 0.683 nan 8.150 nan 0.000 0.458 949 K N -0.056 120.360 120.400 0.026 0.000 2.432 949 K HA -0.001 4.324 4.320 0.008 0.000 0.196 949 K C -0.080 176.527 176.600 0.012 0.000 1.038 949 K CA 0.993 57.295 56.287 0.025 0.000 0.986 949 K CB 0.081 32.596 32.500 0.026 0.000 0.782 949 K HN 0.399 nan 8.250 nan 0.000 0.485 950 E N 1.373 121.566 120.200 -0.012 0.000 3.406 950 E HA 0.130 4.484 4.350 0.008 0.000 0.210 950 E C -2.305 174.161 176.600 -0.223 0.000 1.167 950 E CA -1.925 54.389 56.400 -0.145 0.000 1.132 950 E CB 1.640 31.281 29.700 -0.098 0.000 1.309 950 E HN 0.189 nan 8.360 nan 0.000 0.424 951 P HA -0.192 nan 4.420 nan 0.000 0.215 951 P C 1.148 178.455 177.300 0.011 0.000 1.153 951 P CA 1.246 64.354 63.100 0.015 0.000 0.853 951 P CB -0.107 31.653 31.700 0.100 0.000 0.788 952 Y N -3.309 116.941 120.300 -0.084 0.000 2.516 952 Y HA 0.153 4.707 4.550 0.007 0.000 0.291 952 Y C 1.798 177.594 175.900 -0.173 0.000 1.131 952 Y CA 0.376 58.414 58.100 -0.103 0.000 1.281 952 Y CB -1.465 36.940 38.460 -0.092 0.000 1.013 952 Y HN -0.192 nan 8.280 nan 0.000 0.554 953 M N 0.651 119.909 119.600 -0.570 0.000 2.595 953 M HA -0.000 4.485 4.480 0.008 0.000 0.248 953 M C 1.271 177.327 176.300 -0.407 0.000 1.119 953 M CA 0.566 55.403 55.300 -0.772 0.000 1.079 953 M CB -0.753 30.826 32.600 -1.701 0.000 1.472 953 M HN 0.342 nan 8.290 nan 0.000 0.501 954 E N 0.428 120.533 120.200 -0.157 0.000 2.209 954 E HA -0.099 4.256 4.350 0.008 0.000 0.196 954 E C 2.003 178.626 176.600 0.038 0.000 0.993 954 E CA 1.371 57.775 56.400 0.007 0.000 0.819 954 E CB -0.434 29.277 29.700 0.018 0.000 0.745 954 E HN 0.576 nan 8.360 nan 0.000 0.477 955 G N -0.678 108.126 108.800 0.005 0.000 2.559 955 G HA2 -0.146 3.819 3.960 0.008 0.000 0.216 955 G HA3 -0.146 3.819 3.960 0.008 0.000 0.216 955 G C 1.317 176.254 174.900 0.062 0.000 1.126 955 G CA 0.577 45.695 45.100 0.030 0.000 0.778 955 G HN 0.206 nan 8.290 nan 0.000 0.543 956 V N 0.458 120.423 119.914 0.085 0.000 3.608 956 V HA -0.030 4.095 4.120 0.008 0.000 0.269 956 V C 2.151 178.428 176.094 0.305 0.000 1.245 956 V CA 0.716 63.131 62.300 0.191 0.000 1.138 956 V CB -0.480 31.465 31.823 0.203 0.000 0.841 956 V HN 0.400 nan 8.190 nan 0.000 0.451 957 N N 0.954 119.794 118.700 0.233 0.000 2.120 957 N HA -0.140 4.605 4.740 0.008 0.000 0.188 957 N C -0.852 174.728 175.510 0.118 0.000 1.024 957 N CA 1.333 54.490 53.050 0.179 0.000 0.852 957 N CB -0.738 37.828 38.487 0.133 0.000 1.003 957 N HN 0.413 nan 8.380 nan 0.000 0.424 958 P HA -0.175 nan 4.420 nan 0.000 0.216 958 P C 1.192 178.555 177.300 0.106 0.000 1.153 958 P CA 0.933 64.088 63.100 0.091 0.000 0.858 958 P CB -0.064 31.691 31.700 0.092 0.000 0.789 959 F N 0.234 120.203 119.950 0.031 0.000 2.095 959 F HA -0.185 4.347 4.527 0.008 0.000 0.298 959 F C 1.996 177.811 175.800 0.024 0.000 1.104 959 F CA 1.498 59.513 58.000 0.026 0.000 1.232 959 F CB -0.982 38.032 39.000 0.023 0.000 0.987 959 F HN -0.231 nan 8.300 nan 0.000 0.475 960 I N 0.560 120.983 120.570 -0.245 0.000 2.163 960 I HA -0.327 3.848 4.170 0.008 0.000 0.243 960 I C 2.450 178.414 176.117 -0.256 0.000 1.085 960 I CA 1.695 62.780 61.300 -0.359 0.000 1.347 960 I CB -0.623 37.312 38.000 -0.107 0.000 1.044 960 I HN 0.156 nan 8.210 nan 0.000 0.408 961 K N 0.774 121.098 120.400 -0.125 0.000 2.032 961 K HA -0.171 4.154 4.320 0.008 0.000 0.209 961 K C 2.204 178.749 176.600 -0.091 0.000 1.048 961 K CA 2.036 58.272 56.287 -0.085 0.000 0.927 961 K CB -0.267 32.211 32.500 -0.037 0.000 0.712 961 K HN 0.400 nan 8.250 nan 0.000 0.441 962 S N 0.338 115.981 115.700 -0.095 0.000 2.481 962 S HA -0.056 4.419 4.470 0.008 0.000 0.231 962 S C 1.142 175.690 174.600 -0.086 0.000 0.996 962 S CA 1.084 59.246 58.200 -0.064 0.000 0.942 962 S CB -0.161 63.024 63.200 -0.024 0.000 0.768 962 S HN 0.291 nan 8.310 nan 0.000 0.520 963 N N 0.390 118.974 118.700 -0.193 0.000 2.184 963 N HA 0.275 5.020 4.740 0.008 0.000 0.206 963 N C 1.302 176.739 175.510 -0.120 0.000 1.151 963 N CA -0.188 52.755 53.050 -0.177 0.000 0.878 963 N CB 0.252 38.491 38.487 -0.412 0.000 1.014 963 N HN 0.289 nan 8.380 nan 0.000 0.512 964 K N 0.065 120.399 120.400 -0.111 0.000 2.097 964 K HA -0.149 4.176 4.320 0.008 0.000 0.206 964 K C 1.532 178.111 176.600 -0.035 0.000 1.049 964 K CA 0.984 57.224 56.287 -0.079 0.000 0.933 964 K CB -0.114 32.347 32.500 -0.066 0.000 0.717 964 K HN 0.427 nan 8.250 nan 0.000 0.442 965 H N 0.895 119.909 119.070 -0.092 0.000 2.395 965 H HA 0.005 4.566 4.556 0.008 0.000 0.299 965 H C 1.956 177.211 175.328 -0.122 0.000 1.070 965 H CA 1.195 57.192 56.048 -0.085 0.000 1.356 965 H CB 0.410 30.134 29.762 -0.065 0.000 1.401 965 H HN 0.091 nan 8.280 nan 0.000 0.524 966 R N -0.265 120.112 120.500 -0.205 0.000 2.096 966 R HA -0.150 4.194 4.340 0.008 0.000 0.235 966 R C 2.421 178.319 176.300 -0.669 0.000 1.127 966 R CA 1.585 57.445 56.100 -0.400 0.000 0.968 966 R CB -0.182 29.983 30.300 -0.226 0.000 0.861 966 R HN 0.250 nan 8.270 nan 0.000 0.440 967 M N 0.779 120.159 119.600 -0.367 0.000 2.117 967 M HA -0.098 4.387 4.480 0.008 0.000 0.262 967 M C 1.831 178.077 176.300 -0.091 0.000 1.065 967 M CA 1.643 56.841 55.300 -0.170 0.000 1.114 967 M CB -0.143 32.457 32.600 0.000 0.000 1.361 967 M HN 0.077 nan 8.290 nan 0.000 0.408 968 I N -0.574 119.908 120.570 -0.148 0.000 2.226 968 I HA -0.317 3.858 4.170 0.008 0.000 0.245 968 I C 2.109 178.129 176.117 -0.162 0.000 1.100 968 I CA 0.960 62.185 61.300 -0.124 0.000 1.374 968 I CB -0.384 37.541 38.000 -0.125 0.000 1.057 968 I HN 0.321 nan 8.210 nan 0.000 0.413 969 M N -0.352 119.075 119.600 -0.288 0.000 2.117 969 M HA -0.217 4.268 4.480 0.008 0.000 0.262 969 M C 2.410 178.637 176.300 -0.121 0.000 1.065 969 M CA 1.818 56.973 55.300 -0.241 0.000 1.114 969 M CB -1.354 31.056 32.600 -0.316 0.000 1.361 969 M HN 0.217 nan 8.290 nan 0.000 0.408 970 F N 1.366 121.132 119.950 -0.307 0.000 2.102 970 F HA -0.189 4.343 4.527 0.008 0.000 0.298 970 F C 2.034 177.814 175.800 -0.033 0.000 1.105 970 F CA 1.595 59.491 58.000 -0.174 0.000 1.239 970 F CB -0.411 38.442 39.000 -0.245 0.000 0.991 970 F HN 0.008 nan 8.300 nan 0.000 0.474 971 L N -0.090 121.126 121.223 -0.011 0.000 2.093 971 L HA -0.194 4.151 4.340 0.008 0.000 0.208 971 L C 2.423 179.204 176.870 -0.149 0.000 1.085 971 L CA 1.588 56.365 54.840 -0.105 0.000 0.755 971 L CB -0.944 41.148 42.059 0.055 0.000 0.904 971 L HN 0.249 nan 8.230 nan 0.000 0.435 972 D N 0.575 120.913 120.400 -0.103 0.000 2.084 972 D HA -0.214 4.431 4.640 0.008 0.000 0.194 972 D C 1.784 178.027 176.300 -0.095 0.000 0.990 972 D CA 1.441 55.391 54.000 -0.083 0.000 0.826 972 D CB 0.167 40.926 40.800 -0.067 0.000 0.971 972 D HN 0.414 nan 8.370 nan 0.000 0.453 973 E N -0.206 119.925 120.200 -0.115 0.000 2.427 973 E HA -0.089 4.266 4.350 0.008 0.000 0.196 973 E C 1.959 178.484 176.600 -0.125 0.000 1.028 973 E CA -0.273 56.070 56.400 -0.095 0.000 0.864 973 E CB 0.169 29.826 29.700 -0.070 0.000 0.813 973 E HN 0.161 nan 8.360 nan 0.000 0.514 974 L N 0.263 121.352 121.223 -0.223 0.000 2.187 974 L HA -0.073 4.272 4.340 0.008 0.000 0.213 974 L C 1.962 178.802 176.870 -0.050 0.000 1.100 974 L CA 1.613 56.316 54.840 -0.228 0.000 0.765 974 L CB -0.418 41.400 42.059 -0.401 0.000 0.904 974 L HN 0.086 nan 8.230 nan 0.000 0.437 975 G N -2.035 106.746 108.800 -0.033 0.000 3.284 975 G HA2 -0.092 3.872 3.960 0.008 0.000 0.236 975 G HA3 -0.092 3.872 3.960 0.008 0.000 0.236 975 G C 0.827 175.728 174.900 0.003 0.000 1.158 975 G CA -0.172 44.942 45.100 0.024 0.000 0.774 975 G HN 0.472 nan 8.290 nan 0.000 0.545 976 N N 0.610 119.305 118.700 -0.009 0.000 2.623 976 N HA 0.171 4.915 4.740 0.008 0.000 0.263 976 N C -0.646 174.875 175.510 0.019 0.000 1.218 976 N CA -0.254 52.796 53.050 0.000 0.000 0.949 976 N CB 0.202 38.682 38.487 -0.011 0.000 1.270 976 N HN -0.089 nan 8.380 nan 0.000 0.507 977 V N 2.428 122.368 119.914 0.044 0.000 2.284 977 V HA 0.259 4.384 4.120 0.008 0.000 0.274 977 V C -1.675 174.522 176.094 0.172 0.000 1.023 977 V CA -1.266 61.085 62.300 0.085 0.000 0.808 977 V CB 1.454 33.332 31.823 0.091 0.000 1.035 977 V HN 0.230 nan 8.190 nan 0.000 0.445 978 P HA 0.044 nan 4.420 nan 0.000 0.220 978 P C 0.273 177.718 177.300 0.243 0.000 1.152 978 P CA 0.720 63.908 63.100 0.147 0.000 0.812 978 P CB 0.546 32.289 31.700 0.073 0.000 0.792 979 E N -0.837 119.438 120.200 0.125 0.000 2.212 979 E HA 0.370 4.725 4.350 0.008 0.000 0.270 979 E C -0.796 175.584 176.600 -0.367 0.000 0.956 979 E CA -0.987 55.390 56.400 -0.037 0.000 0.825 979 E CB 0.528 30.195 29.700 -0.054 0.000 1.167 979 E HN -0.170 nan 8.360 nan 0.000 0.400 980 L N 4.911 125.720 121.223 -0.691 0.000 2.500 980 L HA 0.202 4.547 4.340 0.008 0.000 0.272 980 L C -1.906 174.723 176.870 -0.402 0.000 1.149 980 L CA -0.635 53.666 54.840 -0.899 0.000 0.897 980 L CB 0.286 41.922 42.059 -0.705 0.000 1.178 980 L HN 0.501 nan 8.230 nan 0.000 0.473 981 P HA -0.041 nan 4.420 nan 0.000 0.206 981 P C 0.532 177.752 177.300 -0.134 0.000 1.209 981 P CA 0.966 63.969 63.100 -0.162 0.000 0.923 981 P CB 0.160 31.794 31.700 -0.111 0.000 0.761 982 D N -4.244 116.087 120.400 -0.115 0.000 2.229 982 D HA -0.131 4.514 4.640 0.008 0.000 0.162 982 D C -0.595 175.671 176.300 -0.058 0.000 1.436 982 D CA 1.699 55.647 54.000 -0.087 0.000 1.324 982 D CB -2.326 38.409 40.800 -0.108 0.000 1.258 982 D HN 0.132 nan 8.370 nan 0.000 0.477 983 T N 0.796 115.317 114.554 -0.056 0.000 2.778 983 T HA 0.315 4.670 4.350 0.008 0.000 0.282 983 T C 0.957 175.638 174.700 -0.032 0.000 0.983 983 T CA 1.211 63.287 62.100 -0.040 0.000 1.193 983 T CB 0.561 69.406 68.868 -0.037 0.000 0.938 983 T HN 0.355 nan 8.240 nan 0.000 0.523 984 T N 0.371 114.908 114.554 -0.028 0.000 3.326 984 T HA 0.222 4.577 4.350 0.008 0.000 0.302 984 T C 0.731 175.419 174.700 -0.020 0.000 0.908 984 T CA -0.539 61.544 62.100 -0.028 0.000 0.933 984 T CB 0.436 69.281 68.868 -0.037 0.000 1.194 984 T HN 0.517 nan 8.240 nan 0.000 0.585 985 E N 1.601 121.798 120.200 -0.005 0.000 3.859 985 E HA -0.263 4.092 4.350 0.008 0.000 0.218 985 E C -0.012 176.634 176.600 0.076 0.000 1.195 985 E CA 2.330 58.746 56.400 0.026 0.000 2.145 985 E CB -1.178 28.541 29.700 0.032 0.000 1.807 985 E HN 0.780 nan 8.360 nan 0.000 0.338 986 H N -0.047 118.989 119.070 -0.056 0.000 3.277 986 H HA 0.554 5.115 4.556 0.008 0.000 0.329 986 H C -1.665 173.607 175.328 -0.092 0.000 1.034 986 H CA 0.402 56.409 56.048 -0.067 0.000 1.530 986 H CB 0.878 30.612 29.762 -0.046 0.000 1.837 986 H HN 0.057 nan 8.280 nan 0.000 0.493 987 S N 5.869 121.278 115.700 -0.485 0.000 2.426 987 S HA 0.379 4.854 4.470 0.008 0.000 0.236 987 S C 0.040 174.199 174.600 -0.735 0.000 1.368 987 S CA -0.729 57.127 58.200 -0.573 0.000 1.154 987 S CB 0.102 63.068 63.200 -0.390 0.000 1.037 987 S HN 0.595 nan 8.310 nan 0.000 0.481 988 R N 2.037 122.130 120.500 -0.678 0.000 2.868 988 R HA 0.229 4.574 4.340 0.008 0.000 0.289 988 R C -0.334 175.983 176.300 0.028 0.000 1.443 988 R CA -0.253 55.739 56.100 -0.180 0.000 1.651 988 R CB 0.737 31.111 30.300 0.122 0.000 1.242 988 R HN 0.393 nan 8.270 nan 0.000 0.621 989 T N 0.525 115.129 114.554 0.084 0.000 2.802 989 T HA -0.051 4.303 4.350 0.008 0.000 0.305 989 T C 0.219 175.033 174.700 0.190 0.000 1.053 989 T CA -0.108 62.066 62.100 0.123 0.000 1.058 989 T CB 0.738 69.654 68.868 0.081 0.000 0.988 989 T HN 0.348 nan 8.240 nan 0.000 0.539 990 D N 0.242 120.686 120.400 0.074 0.000 2.450 990 D HA 0.042 4.687 4.640 0.008 0.000 0.247 990 D C 0.553 176.814 176.300 -0.065 0.000 1.162 990 D CA -0.169 53.840 54.000 0.014 0.000 0.879 990 D CB 0.357 41.166 40.800 0.015 0.000 1.163 990 D HN 0.295 nan 8.370 nan 0.000 0.472 991 L N 3.228 124.345 121.223 -0.177 0.000 2.664 991 L HA 0.137 4.482 4.340 0.008 0.000 0.233 991 L C 1.853 178.590 176.870 -0.221 0.000 1.113 991 L CA 0.574 55.234 54.840 -0.300 0.000 0.896 991 L CB -0.321 41.378 42.059 -0.600 0.000 1.163 991 L HN 0.577 nan 8.230 nan 0.000 0.497 992 S N -0.952 114.651 115.700 -0.161 0.000 2.442 992 S HA -0.236 4.239 4.470 0.008 0.000 0.236 992 S C 2.091 176.489 174.600 -0.337 0.000 1.007 992 S CA 1.111 59.152 58.200 -0.264 0.000 0.965 992 S CB -0.497 62.714 63.200 0.017 0.000 0.773 992 S HN 0.457 nan 8.310 nan 0.000 0.504 993 R N 1.658 122.058 120.500 -0.166 0.000 2.073 993 R HA -0.051 4.294 4.340 0.008 0.000 0.234 993 R C 1.649 177.874 176.300 -0.125 0.000 1.134 993 R CA 2.043 58.074 56.100 -0.115 0.000 0.952 993 R CB -0.745 29.522 30.300 -0.056 0.000 0.850 993 R HN 0.459 nan 8.270 nan 0.000 0.433 994 D N -0.716 119.610 120.400 -0.123 0.000 2.194 994 D HA -0.031 4.613 4.640 0.008 0.000 0.204 994 D C 1.644 177.892 176.300 -0.086 0.000 0.964 994 D CA 0.807 54.759 54.000 -0.080 0.000 0.846 994 D CB 0.144 40.908 40.800 -0.061 0.000 0.962 994 D HN 0.161 nan 8.370 nan 0.000 0.490 995 L N 0.326 121.435 121.223 -0.190 0.000 2.083 995 L HA -0.142 4.203 4.340 0.008 0.000 0.209 995 L C 2.406 179.173 176.870 -0.171 0.000 1.083 995 L CA 1.006 55.753 54.840 -0.156 0.000 0.752 995 L CB -0.401 41.459 42.059 -0.331 0.000 0.899 995 L HN 0.056 nan 8.230 nan 0.000 0.433 996 A N -0.038 122.534 122.820 -0.413 0.000 1.930 996 A HA -0.100 4.225 4.320 0.008 0.000 0.217 996 A C 2.548 180.155 177.584 0.039 0.000 1.175 996 A CA 1.504 53.434 52.037 -0.179 0.000 0.627 996 A CB -0.589 18.326 19.000 -0.141 0.000 0.815 996 A HN 0.380 nan 8.150 nan 0.000 0.443 997 A N -0.587 122.242 122.820 0.016 0.000 1.902 997 A HA -0.039 4.286 4.320 0.008 0.000 0.217 997 A C 2.115 179.763 177.584 0.107 0.000 1.181 997 A CA 1.710 53.781 52.037 0.055 0.000 0.623 997 A CB -0.559 18.462 19.000 0.034 0.000 0.818 997 A HN 0.530 nan 8.150 nan 0.000 0.443 998 L N -1.107 120.213 121.223 0.162 0.000 2.109 998 L HA -0.098 4.247 4.340 0.008 0.000 0.207 998 L C 2.359 179.412 176.870 0.304 0.000 1.086 998 L CA 2.487 57.477 54.840 0.251 0.000 0.760 998 L CB -0.668 41.575 42.059 0.307 0.000 0.910 998 L HN 0.655 nan 8.230 nan 0.000 0.437 999 H N -0.395 118.765 119.070 0.151 0.000 2.387 999 H HA -0.159 4.402 4.556 0.008 0.000 0.299 999 H C 2.047 177.360 175.328 -0.025 0.000 1.090 999 H CA 2.137 58.106 56.048 -0.132 0.000 1.332 999 H CB 0.109 29.706 29.762 -0.275 0.000 1.386 999 H HN 0.467 nan 8.280 nan 0.000 0.516 1000 E N -0.012 120.182 120.200 -0.011 0.000 2.118 1000 E HA -0.162 4.192 4.350 0.008 0.000 0.195 1000 E C 2.257 178.839 176.600 -0.031 0.000 0.992 1000 E CA 1.350 57.728 56.400 -0.037 0.000 0.804 1000 E CB -0.014 29.711 29.700 0.041 0.000 0.741 1000 E HN 0.592 nan 8.360 nan 0.000 0.458 1001 I N 0.603 121.203 120.570 0.051 0.000 2.202 1001 I HA -0.284 3.891 4.170 0.008 0.000 0.242 1001 I C 2.434 178.661 176.117 0.183 0.000 1.091 1001 I CA 0.660 62.054 61.300 0.157 0.000 1.368 1001 I CB -0.387 37.712 38.000 0.164 0.000 1.058 1001 I HN 0.262 nan 8.210 nan 0.000 0.410 1002 C N 0.288 119.628 119.300 0.067 0.000 2.413 1002 C HA -0.109 4.356 4.460 0.008 0.000 0.277 1002 C C 2.894 177.855 174.990 -0.047 0.000 1.265 1002 C CA 0.377 59.416 59.018 0.035 0.000 1.752 1002 C CB -0.923 26.817 27.740 0.001 0.000 1.998 1002 C HN 0.351 nan 8.230 nan 0.000 0.489 1003 V N 1.450 121.247 119.914 -0.195 0.000 2.358 1003 V HA -0.153 3.972 4.120 0.008 0.000 0.246 1003 V C 2.741 178.777 176.094 -0.095 0.000 1.047 1003 V CA 2.100 64.293 62.300 -0.179 0.000 1.035 1003 V CB -1.262 30.412 31.823 -0.249 0.000 0.658 1003 V HN 0.578 nan 8.190 nan 0.000 0.452 1004 A N -0.688 122.075 122.820 -0.095 0.000 2.019 1004 A HA -0.204 4.121 4.320 0.008 0.000 0.219 1004 A C 1.678 179.071 177.584 -0.318 0.000 1.164 1004 A CA 1.791 53.708 52.037 -0.200 0.000 0.644 1004 A CB -0.581 18.273 19.000 -0.243 0.000 0.805 1004 A HN 0.761 nan 8.150 nan 0.000 0.449 1005 H N -1.158 117.907 119.070 -0.009 0.000 2.512 1005 H HA 0.166 4.727 4.556 0.007 0.000 0.276 1005 H C 1.905 177.241 175.328 0.014 0.000 1.126 1005 H CA 0.366 56.422 56.048 0.014 0.000 1.060 1005 H CB 0.438 30.220 29.762 0.034 0.000 1.646 1005 H HN 0.562 nan 8.280 nan 0.000 0.571 1006 S N 0.433 116.173 115.700 0.066 0.000 2.380 1006 S HA -0.318 4.157 4.470 0.008 0.000 0.229 1006 S C 1.762 176.392 174.600 0.050 0.000 1.043 1006 S CA 1.781 60.006 58.200 0.041 0.000 1.038 1006 S CB -0.175 63.026 63.200 0.002 0.000 0.872 1006 S HN 0.644 nan 8.310 nan 0.000 0.456 1007 D N 1.708 122.135 120.400 0.046 0.000 2.097 1007 D HA -0.196 4.449 4.640 0.008 0.000 0.195 1007 D C 1.891 178.229 176.300 0.064 0.000 0.989 1007 D CA 1.392 55.418 54.000 0.044 0.000 0.827 1007 D CB -0.512 40.307 40.800 0.032 0.000 0.966 1007 D HN 0.572 nan 8.370 nan 0.000 0.456 1008 E N 0.651 120.911 120.200 0.100 0.000 2.047 1008 E HA -0.059 4.296 4.350 0.008 0.000 0.191 1008 E C 2.642 179.296 176.600 0.091 0.000 0.987 1008 E CA 0.387 56.857 56.400 0.116 0.000 0.799 1008 E CB -0.102 29.705 29.700 0.178 0.000 0.752 1008 E HN 0.310 nan 8.360 nan 0.000 0.449 1009 L N 0.517 121.798 121.223 0.098 0.000 2.131 1009 L HA -0.167 4.178 4.340 0.008 0.000 0.210 1009 L C 2.712 179.611 176.870 0.049 0.000 1.092 1009 L CA 0.928 55.813 54.840 0.075 0.000 0.759 1009 L CB -0.284 41.828 42.059 0.089 0.000 0.903 1009 L HN 0.038 nan 8.230 nan 0.000 0.435 1010 R N -0.525 120.002 120.500 0.045 0.000 2.092 1010 R HA -0.128 4.217 4.340 0.008 0.000 0.231 1010 R C 2.224 178.536 176.300 0.020 0.000 1.119 1010 R CA 1.706 57.824 56.100 0.030 0.000 0.970 1010 R CB -0.142 30.174 30.300 0.027 0.000 0.864 1010 R HN 0.211 nan 8.270 nan 0.000 0.440 1011 T N 1.160 115.728 114.554 0.023 0.000 2.708 1011 T HA -0.098 4.257 4.350 0.008 0.000 0.266 1011 T C 1.681 176.375 174.700 -0.009 0.000 1.037 1011 T CA 1.283 63.389 62.100 0.011 0.000 1.146 1011 T CB -0.101 68.780 68.868 0.022 0.000 0.865 1011 T HN 0.173 nan 8.240 nan 0.000 0.435 1012 L N 1.605 122.818 121.223 -0.017 0.000 2.131 1012 L HA -0.090 4.255 4.340 0.008 0.000 0.210 1012 L C 2.825 179.677 176.870 -0.031 0.000 1.092 1012 L CA 1.346 56.155 54.840 -0.052 0.000 0.759 1012 L CB -0.681 41.340 42.059 -0.063 0.000 0.903 1012 L HN 0.391 nan 8.230 nan 0.000 0.435 1013 S N -1.161 114.536 115.700 -0.006 0.000 2.481 1013 S HA -0.135 4.340 4.470 0.008 0.000 0.231 1013 S C 1.321 175.917 174.600 -0.006 0.000 0.996 1013 S CA 0.962 59.162 58.200 -0.000 0.000 0.942 1013 S CB -0.662 62.547 63.200 0.014 0.000 0.768 1013 S HN 0.525 nan 8.310 nan 0.000 0.520 1014 N N 1.160 119.855 118.700 -0.009 0.000 2.461 1014 N HA 0.096 4.841 4.740 0.008 0.000 0.188 1014 N C -0.027 175.474 175.510 -0.015 0.000 1.134 1014 N CA 0.102 53.147 53.050 -0.008 0.000 0.878 1014 N CB 0.170 38.655 38.487 -0.005 0.000 0.972 1014 N HN 0.331 nan 8.380 nan 0.000 0.456 1015 E N 1.997 122.183 120.200 -0.025 0.000 2.174 1015 E HA 0.100 4.455 4.350 0.008 0.000 0.282 1015 E C -0.230 176.352 176.600 -0.030 0.000 0.992 1015 E CA -0.609 55.773 56.400 -0.032 0.000 0.803 1015 E CB 0.813 30.484 29.700 -0.049 0.000 1.090 1015 E HN 0.257 nan 8.360 nan 0.000 0.396 1016 R N 1.858 122.344 120.500 -0.023 0.000 2.774 1016 R HA 0.569 4.914 4.340 0.008 0.000 0.269 1016 R C 0.523 176.802 176.300 -0.035 0.000 1.068 1016 R CA 0.242 56.330 56.100 -0.020 0.000 1.180 1016 R CB 0.358 30.650 30.300 -0.012 0.000 1.077 1016 R HN 0.576 nan 8.270 nan 0.000 0.513 1017 G N -1.029 107.750 108.800 -0.035 0.000 2.353 1017 G HA2 0.276 4.241 3.960 0.008 0.000 0.424 1017 G HA3 0.276 4.241 3.960 0.008 0.000 0.424 1017 G C 0.099 174.950 174.900 -0.081 0.000 1.320 1017 G CA -0.262 44.805 45.100 -0.056 0.000 0.995 1017 G HN 0.828 nan 8.290 nan 0.000 0.580 1018 A N -0.382 122.375 122.820 -0.105 0.000 2.015 1018 A HA 0.057 4.382 4.320 0.008 0.000 0.219 1018 A C 2.250 179.630 177.584 -0.340 0.000 1.163 1018 A CA 2.425 54.391 52.037 -0.119 0.000 0.646 1018 A CB -0.377 18.623 19.000 -0.000 0.000 0.806 1018 A HN 1.309 nan 8.150 nan 0.000 0.448 1019 Q N 0.202 119.664 119.800 -0.563 0.000 2.378 1019 Q HA -0.168 4.177 4.340 0.008 0.000 0.205 1019 Q C 1.759 177.638 176.000 -0.202 0.000 0.954 1019 Q CA 1.660 57.031 55.803 -0.720 0.000 0.901 1019 Q CB -0.599 27.837 28.738 -0.503 0.000 0.981 1019 Q HN 0.806 nan 8.270 nan 0.000 0.483 1020 Q N -0.015 119.728 119.800 -0.096 0.000 2.084 1020 Q HA -0.198 4.147 4.340 0.008 0.000 0.202 1020 Q C 2.073 178.115 176.000 0.069 0.000 0.978 1020 Q CA 1.159 56.959 55.803 -0.005 0.000 0.844 1020 Q CB -0.154 28.590 28.738 0.009 0.000 0.898 1020 Q HN 0.626 nan 8.270 nan 0.000 0.426 1021 H N -0.778 118.279 119.070 -0.023 0.000 2.289 1021 H HA -0.147 4.414 4.556 0.008 0.000 0.296 1021 H C 2.084 177.433 175.328 0.036 0.000 1.091 1021 H CA 1.911 57.967 56.048 0.013 0.000 1.274 1021 H CB 0.223 30.000 29.762 0.026 0.000 1.364 1021 H HN 0.180 nan 8.280 nan 0.000 0.490 1022 V N 1.193 121.220 119.914 0.189 0.000 2.407 1022 V HA -0.243 3.882 4.120 0.008 0.000 0.248 1022 V C 2.788 178.948 176.094 0.111 0.000 1.055 1022 V CA 1.269 63.664 62.300 0.158 0.000 1.049 1022 V CB -0.464 31.491 31.823 0.221 0.000 0.662 1022 V HN 0.341 nan 8.190 nan 0.000 0.455 1023 L N -0.610 120.664 121.223 0.085 0.000 2.109 1023 L HA -0.123 4.222 4.340 0.008 0.000 0.207 1023 L C 2.589 179.492 176.870 0.055 0.000 1.086 1023 L CA 1.462 56.346 54.840 0.073 0.000 0.760 1023 L CB -0.503 41.584 42.059 0.048 0.000 0.910 1023 L HN 0.305 nan 8.230 nan 0.000 0.437 1024 K N 0.203 120.620 120.400 0.030 0.000 2.097 1024 K HA -0.218 4.107 4.320 0.008 0.000 0.206 1024 K C 2.115 178.723 176.600 0.014 0.000 1.049 1024 K CA 1.216 57.509 56.287 0.009 0.000 0.933 1024 K CB -0.060 32.426 32.500 -0.024 0.000 0.717 1024 K HN 0.062 nan 8.250 nan 0.000 0.442 1025 K N 1.049 121.459 120.400 0.017 0.000 2.097 1025 K HA -0.135 4.190 4.320 0.008 0.000 0.206 1025 K C 2.011 178.660 176.600 0.083 0.000 1.049 1025 K CA 0.743 57.051 56.287 0.035 0.000 0.933 1025 K CB -0.106 32.419 32.500 0.042 0.000 0.717 1025 K HN 0.003 nan 8.250 nan 0.000 0.442 1026 L N 0.697 121.985 121.223 0.108 0.000 2.027 1026 L HA -0.102 4.243 4.340 0.008 0.000 0.206 1026 L C 1.691 178.637 176.870 0.127 0.000 1.074 1026 L CA 1.599 56.536 54.840 0.161 0.000 0.745 1026 L CB -0.324 41.839 42.059 0.174 0.000 0.898 1026 L HN 0.174 nan 8.230 nan 0.000 0.433 1027 L N -0.500 120.773 121.223 0.084 0.000 2.046 1027 L HA -0.164 4.181 4.340 0.008 0.000 0.208 1027 L C 2.717 179.615 176.870 0.047 0.000 1.077 1027 L CA 1.135 56.010 54.840 0.057 0.000 0.747 1027 L CB -1.012 41.071 42.059 0.041 0.000 0.896 1027 L HN 0.398 nan 8.230 nan 0.000 0.432 1028 A N 0.680 123.526 122.820 0.043 0.000 1.859 1028 A HA -0.255 4.069 4.320 0.008 0.000 0.217 1028 A C 2.229 179.838 177.584 0.042 0.000 1.198 1028 A CA 2.049 54.106 52.037 0.033 0.000 0.629 1028 A CB -0.900 18.114 19.000 0.023 0.000 0.830 1028 A HN 0.350 nan 8.150 nan 0.000 0.446 1029 I N -0.501 120.109 120.570 0.068 0.000 2.264 1029 I HA -0.253 3.922 4.170 0.008 0.000 0.248 1029 I C 2.534 178.682 176.117 0.051 0.000 1.111 1029 I CA 1.829 63.172 61.300 0.072 0.000 1.382 1029 I CB -0.637 37.458 38.000 0.158 0.000 1.060 1029 I HN 0.303 nan 8.210 nan 0.000 0.418 1030 T N -0.166 114.433 114.554 0.074 0.000 2.788 1030 T HA -0.157 4.198 4.350 0.008 0.000 0.268 1030 T C 1.869 176.655 174.700 0.143 0.000 1.044 1030 T CA 1.096 63.263 62.100 0.112 0.000 1.139 1030 T CB -0.117 68.749 68.868 -0.002 0.000 0.867 1030 T HN 0.300 nan 8.240 nan 0.000 0.454 1031 E N 0.635 120.872 120.200 0.062 0.000 2.072 1031 E HA -0.016 4.339 4.350 0.008 0.000 0.190 1031 E C 2.204 178.819 176.600 0.024 0.000 0.982 1031 E CA 0.579 57.003 56.400 0.040 0.000 0.803 1031 E CB -0.273 29.441 29.700 0.022 0.000 0.755 1031 E HN 0.329 nan 8.360 nan 0.000 0.453 1032 L N 0.862 122.089 121.223 0.006 0.000 2.046 1032 L HA -0.131 4.214 4.340 0.008 0.000 0.208 1032 L C 2.220 179.046 176.870 -0.072 0.000 1.077 1032 L CA 1.426 56.249 54.840 -0.027 0.000 0.747 1032 L CB -0.430 41.611 42.059 -0.029 0.000 0.896 1032 L HN 0.063 nan 8.230 nan 0.000 0.432 1033 L N -0.928 120.226 121.223 -0.114 0.000 2.201 1033 L HA -0.146 4.199 4.340 0.008 0.000 0.212 1033 L C 2.556 179.317 176.870 -0.181 0.000 1.105 1033 L CA 0.817 55.490 54.840 -0.279 0.000 0.775 1033 L CB -0.555 41.135 42.059 -0.615 0.000 0.913 1033 L HN 0.413 nan 8.230 nan 0.000 0.440 1034 Q N -0.400 119.401 119.800 0.002 0.000 2.311 1034 Q HA -0.155 4.190 4.340 0.008 0.000 0.203 1034 Q C 2.036 178.041 176.000 0.008 0.000 0.954 1034 Q CA 0.988 56.828 55.803 0.062 0.000 0.885 1034 Q CB 0.221 29.023 28.738 0.107 0.000 0.963 1034 Q HN 0.620 nan 8.270 nan 0.000 0.471 1035 Q N 0.334 120.125 119.800 -0.015 0.000 2.020 1035 Q HA -0.075 4.270 4.340 0.008 0.000 0.198 1035 Q C 1.857 177.836 176.000 -0.035 0.000 0.974 1035 Q CA 0.967 56.760 55.803 -0.017 0.000 0.829 1035 Q CB 0.101 28.828 28.738 -0.018 0.000 0.894 1035 Q HN 0.131 nan 8.270 nan 0.000 0.433 1036 K N 0.414 120.772 120.400 -0.070 0.000 2.281 1036 K HA -0.235 4.090 4.320 0.008 0.000 0.203 1036 K C 2.044 178.593 176.600 -0.086 0.000 1.046 1036 K CA 1.149 57.381 56.287 -0.091 0.000 0.938 1036 K CB 0.020 32.433 32.500 -0.145 0.000 0.737 1036 K HN 0.149 nan 8.250 nan 0.000 0.458 1037 Q N 0.965 120.720 119.800 -0.075 0.000 1.946 1037 Q HA -0.076 4.269 4.340 0.008 0.000 0.199 1037 Q C 1.329 177.316 176.000 -0.021 0.000 0.979 1037 Q CA 1.391 57.164 55.803 -0.050 0.000 0.834 1037 Q CB 0.100 28.824 28.738 -0.023 0.000 0.899 1037 Q HN 0.049 nan 8.270 nan 0.000 0.431 1038 N N 0.402 119.100 118.700 -0.004 0.000 2.313 1038 N HA 0.050 4.794 4.740 0.008 0.000 0.207 1038 N C -0.855 174.668 175.510 0.021 0.000 1.141 1038 N CA 0.041 53.098 53.050 0.011 0.000 0.830 1038 N CB 0.261 38.760 38.487 0.020 0.000 1.008 1038 N HN 0.299 nan 8.380 nan 0.000 0.481 1039 Q N 0.122 119.928 119.800 0.010 0.000 2.395 1039 Q HA -0.087 4.257 4.340 0.008 0.000 0.271 1039 Q C -0.502 175.531 176.000 0.055 0.000 1.026 1039 Q CA -0.150 55.672 55.803 0.031 0.000 0.900 1039 Q CB 0.540 29.279 28.738 0.001 0.000 1.266 1039 Q HN 0.294 nan 8.270 nan 0.000 0.430 1040 Y N 2.915 123.207 120.300 -0.014 0.000 2.721 1040 Y HA -0.001 4.554 4.550 0.008 0.000 0.329 1040 Y C -0.208 175.684 175.900 -0.013 0.000 1.211 1040 Y CA 0.673 58.767 58.100 -0.011 0.000 1.512 1040 Y CB 0.225 38.679 38.460 -0.010 0.000 1.249 1040 Y HN 0.582 nan 8.280 nan 0.000 0.549 1041 T N 0.000 114.146 114.554 -0.679 0.000 3.816 1041 T HA 0.000 4.355 4.350 0.008 0.000 0.228 1041 T CA 0.000 61.696 62.100 -0.673 0.000 1.349 1041 T CB 0.000 68.695 68.868 -0.288 0.000 0.612 1041 T HN 0.000 nan 8.240 nan 0.000 0.658