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 1t7m_1_A DATA FIRST_RESID 670 DATA SEQUENCE QPIFLNVLEA IEPGVVCAGH DNNQPDSFAA LLSSLNELGE RQLVHVVKWA DATA SEQUENCE KALPGFRNLH VDDQMAVIQY SWMGLMVFAM GWRSFTNVNS RMLYFAPDLV DATA SEQUENCE FNEYRMHKSR MYSQCVRMRH LSQEFGWLQI TPQEFLCMKA LLLFSIIPVD DATA SEQUENCE GLKNQKFFDE LRMNYIKELD RIIACKRKNP TSCSRRFYQL TKLLDSVQPI DATA SEQUENCE ARELHQFTFD LLIKSHMVSV DFPEMMAEII SVQVPKILSG KVKPIYFHT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 670 Q C 0.000 176.030 176.000 0.049 0.000 1.003 670 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 670 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 671 P HA 0.285 nan 4.420 nan 0.000 0.255 671 P C 1.194 178.532 177.300 0.062 0.000 1.248 671 P CA -0.135 62.999 63.100 0.058 0.000 0.807 671 P CB 0.329 32.053 31.700 0.040 0.000 1.150 672 I N -0.368 120.241 120.570 0.065 0.000 2.118 672 I HA -0.268 3.901 4.170 -0.002 0.000 0.241 672 I C 2.053 178.222 176.117 0.086 0.000 1.070 672 I CA 1.583 62.921 61.300 0.063 0.000 1.327 672 I CB -1.389 36.647 38.000 0.060 0.000 1.034 672 I HN 0.012 nan 8.210 nan 0.000 0.405 673 F N 1.470 121.402 119.950 -0.030 0.000 2.069 673 F HA -0.222 4.304 4.527 -0.002 0.000 0.298 673 F C 2.467 178.259 175.800 -0.012 0.000 1.113 673 F CA 1.658 59.632 58.000 -0.043 0.000 1.214 673 F CB -0.517 38.435 39.000 -0.081 0.000 0.978 673 F HN -0.079 nan 8.300 nan 0.000 0.474 674 L N -0.008 121.208 121.223 -0.011 0.000 2.141 674 L HA -0.235 4.104 4.340 -0.002 0.000 0.209 674 L C 2.214 179.029 176.870 -0.091 0.000 1.094 674 L CA 0.950 55.735 54.840 -0.093 0.000 0.763 674 L CB -0.730 41.351 42.059 0.036 0.000 0.908 674 L HN 0.165 nan 8.230 nan 0.000 0.437 675 N N -0.330 118.344 118.700 -0.043 0.000 2.069 675 N HA -0.163 4.576 4.740 -0.002 0.000 0.191 675 N C 1.839 177.314 175.510 -0.057 0.000 1.031 675 N CA 1.344 54.377 53.050 -0.028 0.000 0.852 675 N CB -0.459 38.025 38.487 -0.005 0.000 1.018 675 N HN 0.101 nan 8.380 nan 0.000 0.423 676 V N 1.757 121.611 119.914 -0.100 0.000 2.295 676 V HA -0.166 3.953 4.120 -0.002 0.000 0.246 676 V C 2.428 178.441 176.094 -0.135 0.000 1.049 676 V CA 1.187 63.420 62.300 -0.112 0.000 1.024 676 V CB -0.577 31.168 31.823 -0.131 0.000 0.648 676 V HN 0.252 nan 8.190 nan 0.000 0.447 677 L N -0.243 120.831 121.223 -0.247 0.000 2.042 677 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 677 L C 2.608 179.464 176.870 -0.023 0.000 1.076 677 L CA 1.805 56.548 54.840 -0.160 0.000 0.749 677 L CB -0.711 41.182 42.059 -0.277 0.000 0.893 677 L HN 0.441 nan 8.230 nan 0.000 0.432 678 E N 0.169 120.347 120.200 -0.036 0.000 2.106 678 E HA -0.159 4.190 4.350 -0.002 0.000 0.192 678 E C 2.307 178.924 176.600 0.030 0.000 0.984 678 E CA 1.018 57.424 56.400 0.010 0.000 0.806 678 E CB -0.117 29.587 29.700 0.007 0.000 0.750 678 E HN 0.486 nan 8.360 nan 0.000 0.458 679 A N 1.834 124.663 122.820 0.015 0.000 1.930 679 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 679 A C 2.234 179.852 177.584 0.056 0.000 1.175 679 A CA 1.125 53.178 52.037 0.027 0.000 0.627 679 A CB -0.676 18.330 19.000 0.010 0.000 0.815 679 A HN 0.395 nan 8.150 nan 0.000 0.443 680 I N -2.834 117.782 120.570 0.077 0.000 3.793 680 I HA 0.223 4.392 4.170 -0.002 0.000 0.315 680 I C 0.493 176.772 176.117 0.269 0.000 1.275 680 I CA -0.102 61.287 61.300 0.148 0.000 1.214 680 I CB -0.186 37.876 38.000 0.104 0.000 1.018 680 I HN 0.075 nan 8.210 nan 0.000 0.439 681 E N 3.878 124.194 120.200 0.192 0.000 2.417 681 E HA 0.188 4.537 4.350 -0.002 0.000 0.261 681 E C -2.111 174.543 176.600 0.090 0.000 1.000 681 E CA -1.573 54.906 56.400 0.130 0.000 0.919 681 E CB 0.193 29.940 29.700 0.078 0.000 0.955 681 E HN 0.241 nan 8.360 nan 0.000 0.455 682 P HA 0.127 nan 4.420 nan 0.000 0.267 682 P C -0.098 177.209 177.300 0.011 0.000 1.200 682 P CA 0.043 63.176 63.100 0.055 0.000 0.772 682 P CB 0.992 32.684 31.700 -0.013 0.000 0.855 683 G N 0.949 109.759 108.800 0.017 0.000 2.510 683 G HA2 0.347 4.306 3.960 -0.002 0.000 0.280 683 G HA3 0.347 4.306 3.960 -0.002 0.000 0.280 683 G C -0.516 174.346 174.900 -0.064 0.000 1.386 683 G CA -0.621 44.476 45.100 -0.005 0.000 1.047 683 G HN 0.391 nan 8.290 nan 0.000 0.527 684 V N -0.483 119.410 119.914 -0.035 0.000 2.655 684 V HA 0.282 4.401 4.120 -0.002 0.000 0.300 684 V C 0.106 176.152 176.094 -0.080 0.000 1.044 684 V CA -0.023 62.258 62.300 -0.031 0.000 1.095 684 V CB 1.054 32.883 31.823 0.011 0.000 0.952 684 V HN 0.357 nan 8.190 nan 0.000 0.485 685 V N 4.076 123.939 119.914 -0.085 0.000 2.577 685 V HA 0.341 4.460 4.120 -0.002 0.000 0.303 685 V C -0.124 175.950 176.094 -0.035 0.000 1.042 685 V CA -0.582 61.654 62.300 -0.107 0.000 0.872 685 V CB 1.722 33.422 31.823 -0.206 0.000 0.998 685 V HN 1.011 nan 8.190 nan 0.000 0.423 686 C N 2.960 122.251 119.300 -0.015 0.000 2.398 686 C HA 0.629 5.088 4.460 -0.002 0.000 0.364 686 C C 1.748 176.739 174.990 0.001 0.000 1.219 686 C CA 0.195 59.212 59.018 -0.003 0.000 2.312 686 C CB 1.218 28.962 27.740 0.006 0.000 2.428 686 C HN 1.034 nan 8.230 nan 0.000 0.564 687 A N 1.176 123.999 122.820 0.005 0.000 2.081 687 A HA 0.424 4.743 4.320 -0.002 0.000 0.214 687 A C 1.766 179.366 177.584 0.027 0.000 1.158 687 A CA 1.112 53.153 52.037 0.007 0.000 0.724 687 A CB -0.783 18.215 19.000 -0.003 0.000 0.826 687 A HN 2.119 nan 8.150 nan 0.000 0.463 688 G N -1.190 107.632 108.800 0.037 0.000 2.136 688 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.242 688 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.242 688 G C 0.078 175.006 174.900 0.045 0.000 0.989 688 G CA 0.488 45.605 45.100 0.028 0.000 0.682 688 G HN 1.018 nan 8.290 nan 0.000 0.522 689 H N 0.948 120.002 119.070 -0.025 0.000 2.803 689 H HA 0.466 5.021 4.556 -0.002 0.000 0.330 689 H C 0.059 175.377 175.328 -0.016 0.000 1.057 689 H CA 0.150 56.184 56.048 -0.023 0.000 1.458 689 H CB 1.015 30.768 29.762 -0.014 0.000 1.470 689 H HN 0.111 nan 8.280 nan 0.000 0.560 690 D N 3.695 123.724 120.400 -0.618 0.000 2.422 690 D HA -0.011 4.628 4.640 -0.002 0.000 0.227 690 D C 0.162 176.114 176.300 -0.580 0.000 1.190 690 D CA -0.075 53.664 54.000 -0.435 0.000 0.905 690 D CB -0.006 40.624 40.800 -0.283 0.000 1.034 690 D HN 0.596 nan 8.370 nan 0.000 0.507 691 N N 3.156 121.695 118.700 -0.268 0.000 2.571 691 N HA -0.102 4.637 4.740 -0.002 0.000 0.189 691 N C 0.530 176.008 175.510 -0.053 0.000 1.154 691 N CA 0.222 53.227 53.050 -0.075 0.000 0.907 691 N CB 0.209 38.722 38.487 0.043 0.000 0.977 691 N HN 0.404 nan 8.380 nan 0.000 0.449 692 N N 0.784 119.431 118.700 -0.089 0.000 2.424 692 N HA -0.043 4.696 4.740 -0.002 0.000 0.178 692 N C 0.375 175.858 175.510 -0.044 0.000 1.060 692 N CA 0.191 53.211 53.050 -0.051 0.000 0.901 692 N CB 0.299 38.756 38.487 -0.050 0.000 0.979 692 N HN 0.480 nan 8.380 nan 0.000 0.451 693 Q N 0.510 120.265 119.800 -0.074 0.000 2.260 693 Q HA 0.418 4.757 4.340 -0.002 0.000 0.238 693 Q C -2.482 173.529 176.000 0.017 0.000 0.948 693 Q CA -1.826 53.954 55.803 -0.039 0.000 0.895 693 Q CB 0.292 28.988 28.738 -0.070 0.000 1.218 693 Q HN -0.072 nan 8.270 nan 0.000 0.470 694 P HA -0.001 nan 4.420 nan 0.000 0.270 694 P C -0.978 176.390 177.300 0.113 0.000 1.223 694 P CA -0.070 63.078 63.100 0.080 0.000 0.785 694 P CB 0.368 32.112 31.700 0.074 0.000 0.923 695 D N 0.698 121.193 120.400 0.158 0.000 2.608 695 D HA 0.064 4.703 4.640 -0.002 0.000 0.224 695 D C 0.311 176.648 176.300 0.062 0.000 1.123 695 D CA 0.334 54.407 54.000 0.121 0.000 1.030 695 D CB -0.311 40.596 40.800 0.177 0.000 1.093 695 D HN 0.270 nan 8.370 nan 0.000 0.497 696 S N -0.223 115.518 115.700 0.068 0.000 2.672 696 S HA 0.225 4.694 4.470 -0.002 0.000 0.276 696 S C 1.126 175.773 174.600 0.078 0.000 1.207 696 S CA -0.814 57.430 58.200 0.074 0.000 1.002 696 S CB 1.373 64.621 63.200 0.080 0.000 0.998 696 S HN 0.213 nan 8.310 nan 0.000 0.542 697 F N 2.011 121.941 119.950 -0.033 0.000 2.095 697 F HA -0.048 4.478 4.527 -0.002 0.000 0.298 697 F C 2.446 178.247 175.800 0.001 0.000 1.104 697 F CA 1.926 59.914 58.000 -0.021 0.000 1.232 697 F CB -1.146 37.846 39.000 -0.014 0.000 0.987 697 F HN 0.770 nan 8.300 nan 0.000 0.475 698 A N 0.419 123.199 122.820 -0.066 0.000 1.883 698 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 698 A C 2.449 179.942 177.584 -0.152 0.000 1.186 698 A CA 2.218 54.158 52.037 -0.161 0.000 0.624 698 A CB -1.646 17.349 19.000 -0.009 0.000 0.822 698 A HN 0.552 nan 8.150 nan 0.000 0.444 699 A N -0.459 122.331 122.820 -0.051 0.000 1.898 699 A HA 0.012 4.331 4.320 -0.002 0.000 0.216 699 A C 2.199 179.786 177.584 0.005 0.000 1.181 699 A CA 1.462 53.508 52.037 0.016 0.000 0.620 699 A CB -0.587 18.469 19.000 0.094 0.000 0.819 699 A HN 0.466 nan 8.150 nan 0.000 0.442 700 L N -0.657 120.525 121.223 -0.068 0.000 2.027 700 L HA -0.128 4.211 4.340 -0.002 0.000 0.206 700 L C 2.414 179.174 176.870 -0.183 0.000 1.074 700 L CA 0.657 55.417 54.840 -0.133 0.000 0.745 700 L CB -0.424 41.569 42.059 -0.109 0.000 0.898 700 L HN 0.286 nan 8.230 nan 0.000 0.433 701 L N -0.802 120.242 121.223 -0.298 0.000 2.156 701 L HA -0.102 4.237 4.340 -0.002 0.000 0.208 701 L C 2.622 179.284 176.870 -0.346 0.000 1.095 701 L CA 1.372 55.995 54.840 -0.361 0.000 0.770 701 L CB -0.994 40.713 42.059 -0.586 0.000 0.914 701 L HN 0.227 nan 8.230 nan 0.000 0.439 702 S N -0.576 114.953 115.700 -0.285 0.000 2.383 702 S HA -0.112 4.357 4.470 -0.002 0.000 0.227 702 S C 2.176 176.672 174.600 -0.174 0.000 1.026 702 S CA 1.211 59.270 58.200 -0.235 0.000 0.981 702 S CB 0.099 63.213 63.200 -0.143 0.000 0.818 702 S HN 0.379 nan 8.310 nan 0.000 0.472 703 S N 1.442 117.071 115.700 -0.118 0.000 2.387 703 S HA 0.150 4.619 4.470 -0.002 0.000 0.226 703 S C 1.746 176.249 174.600 -0.162 0.000 1.026 703 S CA 0.567 58.722 58.200 -0.074 0.000 0.972 703 S CB -0.262 62.950 63.200 0.020 0.000 0.814 703 S HN 0.351 nan 8.310 nan 0.000 0.477 704 L N 1.642 122.718 121.223 -0.246 0.000 2.093 704 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 704 L C 2.114 178.850 176.870 -0.224 0.000 1.085 704 L CA 0.814 55.468 54.840 -0.311 0.000 0.755 704 L CB -0.527 41.284 42.059 -0.414 0.000 0.904 704 L HN 0.254 nan 8.230 nan 0.000 0.435 705 N N -0.215 118.331 118.700 -0.257 0.000 2.142 705 N HA -0.208 4.532 4.740 -0.002 0.000 0.186 705 N C 1.801 177.216 175.510 -0.159 0.000 1.023 705 N CA 1.092 53.986 53.050 -0.260 0.000 0.852 705 N CB -0.155 38.031 38.487 -0.501 0.000 0.998 705 N HN 0.248 nan 8.380 nan 0.000 0.424 706 E N 1.062 121.180 120.200 -0.137 0.000 2.077 706 E HA -0.099 4.250 4.350 -0.002 0.000 0.193 706 E C 1.851 178.416 176.600 -0.059 0.000 0.989 706 E CA 0.544 56.897 56.400 -0.079 0.000 0.800 706 E CB -0.482 29.184 29.700 -0.057 0.000 0.746 706 E HN 0.206 nan 8.360 nan 0.000 0.452 707 L N 0.088 121.270 121.223 -0.070 0.000 2.046 707 L HA 0.018 4.357 4.340 -0.002 0.000 0.208 707 L C 2.175 179.029 176.870 -0.026 0.000 1.077 707 L CA 2.422 57.235 54.840 -0.044 0.000 0.747 707 L CB -1.113 40.908 42.059 -0.064 0.000 0.896 707 L HN 0.247 nan 8.230 nan 0.000 0.432 708 G N -1.180 107.595 108.800 -0.042 0.000 2.440 708 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.218 708 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.218 708 G C 1.498 176.349 174.900 -0.082 0.000 1.154 708 G CA 0.919 46.002 45.100 -0.028 0.000 0.767 708 G HN 0.485 nan 8.290 nan 0.000 0.552 709 E N 0.433 120.582 120.200 -0.085 0.000 2.077 709 E HA -0.061 4.288 4.350 -0.002 0.000 0.193 709 E C 2.660 179.246 176.600 -0.025 0.000 0.989 709 E CA 0.949 57.302 56.400 -0.079 0.000 0.800 709 E CB -0.139 29.527 29.700 -0.056 0.000 0.746 709 E HN 0.425 nan 8.360 nan 0.000 0.452 710 R N -0.163 120.341 120.500 0.006 0.000 2.081 710 R HA -0.100 4.239 4.340 -0.002 0.000 0.235 710 R C 2.563 178.949 176.300 0.143 0.000 1.131 710 R CA 1.655 57.796 56.100 0.068 0.000 0.960 710 R CB -0.239 30.092 30.300 0.051 0.000 0.856 710 R HN 0.336 nan 8.270 nan 0.000 0.436 711 Q N 0.325 120.171 119.800 0.076 0.000 2.172 711 Q HA -0.111 4.228 4.340 -0.002 0.000 0.200 711 Q C 2.100 178.168 176.000 0.112 0.000 0.964 711 Q CA 0.726 56.583 55.803 0.091 0.000 0.855 711 Q CB -0.054 28.717 28.738 0.054 0.000 0.918 711 Q HN 0.173 nan 8.270 nan 0.000 0.444 712 L N 0.309 121.555 121.223 0.038 0.000 2.083 712 L HA -0.157 4.182 4.340 -0.002 0.000 0.209 712 L C 2.096 178.983 176.870 0.029 0.000 1.083 712 L CA 1.325 56.159 54.840 -0.010 0.000 0.752 712 L CB -0.416 41.552 42.059 -0.152 0.000 0.899 712 L HN -0.036 nan 8.230 nan 0.000 0.433 713 V N -0.628 119.309 119.914 0.038 0.000 2.343 713 V HA -0.344 3.775 4.120 -0.002 0.000 0.247 713 V C 2.397 178.474 176.094 -0.028 0.000 1.051 713 V CA 2.173 64.468 62.300 -0.009 0.000 1.036 713 V CB -0.832 30.965 31.823 -0.043 0.000 0.654 713 V HN 0.575 nan 8.190 nan 0.000 0.451 714 H N -1.152 117.934 119.070 0.027 0.000 2.428 714 H HA -0.047 4.508 4.556 -0.002 0.000 0.296 714 H C 2.117 177.500 175.328 0.091 0.000 1.062 714 H CA 1.459 57.536 56.048 0.048 0.000 1.350 714 H CB -0.233 29.543 29.762 0.022 0.000 1.403 714 H HN 0.228 nan 8.280 nan 0.000 0.533 715 V N -0.167 119.860 119.914 0.188 0.000 2.427 715 V HA -0.211 3.908 4.120 -0.002 0.000 0.248 715 V C 2.286 178.520 176.094 0.234 0.000 1.051 715 V CA 1.313 63.741 62.300 0.212 0.000 1.048 715 V CB -0.449 31.471 31.823 0.163 0.000 0.666 715 V HN 0.264 nan 8.190 nan 0.000 0.456 716 V N -0.151 119.834 119.914 0.119 0.000 2.295 716 V HA -0.274 3.845 4.120 -0.002 0.000 0.246 716 V C 2.443 178.556 176.094 0.031 0.000 1.049 716 V CA 2.076 64.411 62.300 0.058 0.000 1.024 716 V CB -0.654 31.188 31.823 0.031 0.000 0.648 716 V HN 0.535 nan 8.190 nan 0.000 0.447 717 K N -1.336 119.091 120.400 0.045 0.000 2.097 717 K HA -0.232 4.087 4.320 -0.002 0.000 0.205 717 K C 1.954 178.589 176.600 0.058 0.000 1.050 717 K CA 1.851 58.155 56.287 0.028 0.000 0.938 717 K CB -0.303 32.196 32.500 -0.002 0.000 0.718 717 K HN 0.656 nan 8.250 nan 0.000 0.442 718 W N 1.804 123.058 121.300 -0.077 0.000 2.354 718 W HA -0.197 4.462 4.660 -0.001 0.000 0.315 718 W C 2.171 178.578 176.519 -0.187 0.000 1.206 718 W CA 2.036 59.327 57.345 -0.089 0.000 1.290 718 W CB -0.443 28.983 29.460 -0.057 0.000 1.152 718 W HN 0.040 nan 8.180 nan 0.000 0.489 719 A N 0.848 123.453 122.820 -0.357 0.000 1.883 719 A HA -0.240 4.079 4.320 -0.002 0.000 0.217 719 A C 1.938 178.880 177.584 -1.070 0.000 1.186 719 A CA 2.190 53.613 52.037 -1.023 0.000 0.624 719 A CB -0.878 17.621 19.000 -0.835 0.000 0.822 719 A HN 0.405 nan 8.150 nan 0.000 0.444 720 K N -0.453 119.644 120.400 -0.505 0.000 2.360 720 K HA 0.005 4.324 4.320 -0.002 0.000 0.201 720 K C 1.609 178.167 176.600 -0.071 0.000 1.046 720 K CA 0.890 57.103 56.287 -0.123 0.000 0.945 720 K CB -0.196 32.317 32.500 0.022 0.000 0.750 720 K HN 0.459 nan 8.250 nan 0.000 0.464 721 A N 0.563 123.270 122.820 -0.188 0.000 2.308 721 A HA 0.177 4.496 4.320 -0.002 0.000 0.217 721 A C 0.472 177.960 177.584 -0.160 0.000 1.216 721 A CA -0.225 51.739 52.037 -0.122 0.000 0.864 721 A CB 0.053 18.996 19.000 -0.094 0.000 0.902 721 A HN 0.078 nan 8.150 nan 0.000 0.499 722 L N 0.980 122.045 121.223 -0.264 0.000 2.397 722 L HA 0.236 4.575 4.340 -0.002 0.000 0.271 722 L C -2.248 174.692 176.870 0.118 0.000 1.148 722 L CA -1.951 52.793 54.840 -0.159 0.000 0.825 722 L CB 0.632 42.509 42.059 -0.304 0.000 1.117 722 L HN 0.029 nan 8.230 nan 0.000 0.456 723 P HA -0.006 nan 4.420 nan 0.000 0.261 723 P C 0.703 178.174 177.300 0.284 0.000 1.183 723 P CA 0.874 64.108 63.100 0.222 0.000 0.761 723 P CB 0.625 32.482 31.700 0.261 0.000 0.785 724 G N 2.877 111.782 108.800 0.175 0.000 2.189 724 G HA2 -0.390 3.569 3.960 -0.002 0.000 0.267 724 G HA3 -0.390 3.569 3.960 -0.002 0.000 0.267 724 G C 0.888 175.885 174.900 0.162 0.000 0.975 724 G CA 0.298 45.476 45.100 0.130 0.000 0.644 724 G HN 0.503 nan 8.290 nan 0.000 0.537 725 F N 1.578 121.583 119.950 0.093 0.000 2.161 725 F HA 0.021 4.547 4.527 -0.001 0.000 0.300 725 F C 2.621 178.472 175.800 0.086 0.000 1.089 725 F CA 2.171 60.233 58.000 0.105 0.000 1.282 725 F CB -0.093 38.947 39.000 0.068 0.000 1.010 725 F HN 0.206 nan 8.300 nan 0.000 0.485 726 R N 0.148 120.723 120.500 0.124 0.000 2.328 726 R HA -0.084 4.255 4.340 -0.002 0.000 0.207 726 R C 1.403 177.698 176.300 -0.009 0.000 1.056 726 R CA 0.658 56.776 56.100 0.028 0.000 1.016 726 R CB -0.541 29.807 30.300 0.079 0.000 0.872 726 R HN 0.354 nan 8.270 nan 0.000 0.471 727 N N 0.696 119.398 118.700 0.003 0.000 2.459 727 N HA -0.013 4.726 4.740 -0.002 0.000 0.181 727 N C 0.629 176.243 175.510 0.174 0.000 1.046 727 N CA 0.553 53.635 53.050 0.053 0.000 0.904 727 N CB 0.147 38.611 38.487 -0.038 0.000 0.964 727 N HN 0.157 nan 8.380 nan 0.000 0.444 728 L N 0.763 121.999 121.223 0.022 0.000 2.452 728 L HA 0.093 4.432 4.340 -0.002 0.000 0.267 728 L C 0.877 177.758 176.870 0.018 0.000 1.188 728 L CA -0.511 54.360 54.840 0.051 0.000 0.821 728 L CB 0.239 42.219 42.059 -0.130 0.000 1.102 728 L HN 0.169 nan 8.230 nan 0.000 0.470 729 H N 0.266 119.313 119.070 -0.038 0.000 2.897 729 H HA -0.048 4.507 4.556 -0.002 0.000 0.347 729 H C 0.784 176.072 175.328 -0.068 0.000 1.068 729 H CA 0.494 56.503 56.048 -0.064 0.000 1.426 729 H CB 1.145 30.853 29.762 -0.089 0.000 1.410 729 H HN 0.384 nan 8.280 nan 0.000 0.597 730 V N 3.840 123.514 119.914 -0.399 0.000 2.380 730 V HA -0.270 3.849 4.120 -0.002 0.000 0.251 730 V C 1.253 177.347 176.094 0.001 0.000 1.063 730 V CA 2.642 64.834 62.300 -0.181 0.000 1.055 730 V CB -0.307 31.391 31.823 -0.208 0.000 0.657 730 V HN 0.887 nan 8.190 nan 0.000 0.455 731 D N -0.309 120.220 120.400 0.216 0.000 2.183 731 D HA -0.112 4.527 4.640 -0.002 0.000 0.203 731 D C 1.806 178.170 176.300 0.106 0.000 0.969 731 D CA 1.379 55.493 54.000 0.192 0.000 0.842 731 D CB -0.221 40.720 40.800 0.234 0.000 0.957 731 D HN 0.534 nan 8.370 nan 0.000 0.484 732 D N 0.621 121.097 120.400 0.127 0.000 2.194 732 D HA -0.070 4.569 4.640 -0.002 0.000 0.204 732 D C 2.087 178.412 176.300 0.042 0.000 0.964 732 D CA 0.490 54.529 54.000 0.065 0.000 0.846 732 D CB -0.121 40.730 40.800 0.084 0.000 0.962 732 D HN 0.299 nan 8.370 nan 0.000 0.490 733 Q N -0.071 119.713 119.800 -0.027 0.000 2.061 733 Q HA -0.097 4.242 4.340 -0.002 0.000 0.204 733 Q C 2.296 178.408 176.000 0.186 0.000 0.984 733 Q CA 1.163 56.929 55.803 -0.062 0.000 0.846 733 Q CB -0.082 28.562 28.738 -0.157 0.000 0.902 733 Q HN 0.320 nan 8.270 nan 0.000 0.421 734 M N -0.262 119.394 119.600 0.093 0.000 2.132 734 M HA -0.128 4.351 4.480 -0.002 0.000 0.263 734 M C 2.392 178.670 176.300 -0.036 0.000 1.065 734 M CA 1.292 56.629 55.300 0.060 0.000 1.122 734 M CB -0.342 32.275 32.600 0.028 0.000 1.365 734 M HN 0.241 nan 8.290 nan 0.000 0.411 735 A N 0.602 123.353 122.820 -0.114 0.000 1.865 735 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 735 A C 2.213 179.472 177.584 -0.542 0.000 1.191 735 A CA 2.136 53.918 52.037 -0.425 0.000 0.623 735 A CB -1.302 17.529 19.000 -0.283 0.000 0.826 735 A HN 0.435 nan 8.150 nan 0.000 0.444 736 V N -1.813 118.056 119.914 -0.076 0.000 2.490 736 V HA -0.202 3.917 4.120 -0.002 0.000 0.250 736 V C 2.206 178.381 176.094 0.134 0.000 1.061 736 V CA 1.970 64.348 62.300 0.130 0.000 1.064 736 V CB -0.929 31.095 31.823 0.335 0.000 0.670 736 V HN 0.481 nan 8.190 nan 0.000 0.461 737 I N 0.218 120.871 120.570 0.138 0.000 2.252 737 I HA -0.206 3.963 4.170 -0.002 0.000 0.245 737 I C 2.939 179.201 176.117 0.242 0.000 1.102 737 I CA 1.760 63.169 61.300 0.182 0.000 1.385 737 I CB -0.387 37.711 38.000 0.163 0.000 1.064 737 I HN 0.323 nan 8.210 nan 0.000 0.414 738 Q N -0.421 119.437 119.800 0.097 0.000 2.291 738 Q HA -0.176 4.163 4.340 -0.002 0.000 0.205 738 Q C 1.795 178.011 176.000 0.360 0.000 0.970 738 Q CA 1.312 57.235 55.803 0.201 0.000 0.876 738 Q CB 0.030 28.741 28.738 -0.045 0.000 0.935 738 Q HN 0.530 nan 8.270 nan 0.000 0.455 739 Y N -1.018 119.419 120.300 0.228 0.000 2.389 739 Y HA 0.104 4.653 4.550 -0.002 0.000 0.292 739 Y C 2.154 178.067 175.900 0.022 0.000 1.117 739 Y CA 0.192 58.343 58.100 0.084 0.000 1.195 739 Y CB 0.123 38.598 38.460 0.025 0.000 1.076 739 Y HN -0.082 nan 8.280 nan 0.000 0.548 740 S N 0.306 116.144 115.700 0.230 0.000 2.556 740 S HA -0.043 4.426 4.470 -0.002 0.000 0.216 740 S C 1.624 176.262 174.600 0.063 0.000 0.970 740 S CA -0.057 58.205 58.200 0.103 0.000 0.912 740 S CB -0.393 62.867 63.200 0.101 0.000 0.790 740 S HN 0.672 nan 8.310 nan 0.000 0.504 741 W N 1.201 122.580 121.300 0.132 0.000 2.325 741 W HA -0.202 4.457 4.660 -0.002 0.000 0.299 741 W C 1.576 178.151 176.519 0.094 0.000 1.215 741 W CA 1.061 58.465 57.345 0.100 0.000 1.244 741 W CB -1.076 28.445 29.460 0.102 0.000 1.140 741 W HN 0.339 nan 8.180 nan 0.000 0.523 742 M N 2.723 121.888 119.600 -0.725 0.000 2.067 742 M HA 0.052 4.531 4.480 -0.002 0.000 0.260 742 M C 2.479 178.636 176.300 -0.238 0.000 1.069 742 M CA 3.013 57.913 55.300 -0.666 0.000 1.117 742 M CB -1.287 30.683 32.600 -1.049 0.000 1.334 742 M HN 0.006 nan 8.290 nan 0.000 0.407 743 G N -0.047 108.636 108.800 -0.196 0.000 2.418 743 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.217 743 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.217 743 G C 1.530 176.440 174.900 0.016 0.000 1.158 743 G CA 1.178 46.231 45.100 -0.078 0.000 0.771 743 G HN 0.498 nan 8.290 nan 0.000 0.545 744 L N -0.264 120.968 121.223 0.014 0.000 2.012 744 L HA -0.083 4.256 4.340 -0.002 0.000 0.210 744 L C 3.120 180.045 176.870 0.092 0.000 1.073 744 L CA 1.282 56.139 54.840 0.028 0.000 0.748 744 L CB -0.307 41.747 42.059 -0.009 0.000 0.891 744 L HN 0.234 nan 8.230 nan 0.000 0.431 745 M N -1.384 118.285 119.600 0.116 0.000 2.229 745 M HA -0.158 4.321 4.480 -0.002 0.000 0.264 745 M C 2.252 178.646 176.300 0.157 0.000 1.063 745 M CA 1.135 56.521 55.300 0.143 0.000 1.114 745 M CB -0.224 32.506 32.600 0.216 0.000 1.387 745 M HN 0.078 nan 8.290 nan 0.000 0.420 746 V N -0.257 119.744 119.914 0.145 0.000 2.358 746 V HA -0.242 3.877 4.120 -0.002 0.000 0.246 746 V C 2.106 178.345 176.094 0.242 0.000 1.047 746 V CA 1.684 64.072 62.300 0.147 0.000 1.035 746 V CB -0.659 31.217 31.823 0.089 0.000 0.658 746 V HN 0.330 nan 8.190 nan 0.000 0.452 747 F N 1.441 121.474 119.950 0.140 0.000 2.102 747 F HA -0.168 4.358 4.527 -0.001 0.000 0.298 747 F C 2.296 178.336 175.800 0.399 0.000 1.105 747 F CA 1.483 59.656 58.000 0.289 0.000 1.239 747 F CB -0.589 38.543 39.000 0.221 0.000 0.991 747 F HN 0.086 nan 8.300 nan 0.000 0.474 748 A N 0.129 123.177 122.820 0.379 0.000 1.930 748 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 748 A C 2.314 179.980 177.584 0.137 0.000 1.175 748 A CA 1.637 53.851 52.037 0.295 0.000 0.627 748 A CB -0.814 18.295 19.000 0.181 0.000 0.815 748 A HN 0.483 nan 8.150 nan 0.000 0.443 749 M N 0.190 119.854 119.600 0.107 0.000 2.175 749 M HA -0.087 4.392 4.480 -0.002 0.000 0.264 749 M C 2.016 178.297 176.300 -0.032 0.000 1.063 749 M CA 1.900 57.209 55.300 0.014 0.000 1.119 749 M CB -1.249 31.337 32.600 -0.024 0.000 1.377 749 M HN 0.378 nan 8.290 nan 0.000 0.415 750 G N -0.286 108.547 108.800 0.056 0.000 2.422 750 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.218 750 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.218 750 G C 1.444 176.378 174.900 0.057 0.000 1.146 750 G CA 0.561 45.732 45.100 0.119 0.000 0.769 750 G HN 0.701 nan 8.290 nan 0.000 0.547 751 W N 1.582 122.616 121.300 -0.443 0.000 2.381 751 W HA -0.010 4.650 4.660 -0.001 0.000 0.301 751 W C 2.495 178.688 176.519 -0.544 0.000 1.205 751 W CA 0.960 57.723 57.345 -0.970 0.000 1.285 751 W CB -0.077 28.371 29.460 -1.686 0.000 1.133 751 W HN 0.165 nan 8.180 nan 0.000 0.521 752 R N 0.248 120.568 120.500 -0.300 0.000 2.081 752 R HA -0.137 4.202 4.340 -0.002 0.000 0.235 752 R C 2.424 178.452 176.300 -0.453 0.000 1.131 752 R CA 1.999 57.882 56.100 -0.362 0.000 0.960 752 R CB -0.745 29.470 30.300 -0.142 0.000 0.856 752 R HN 0.050 nan 8.270 nan 0.000 0.436 753 S N 0.796 116.332 115.700 -0.273 0.000 2.368 753 S HA -0.146 4.323 4.470 -0.002 0.000 0.225 753 S C 1.511 175.949 174.600 -0.269 0.000 1.030 753 S CA 1.194 59.264 58.200 -0.217 0.000 0.999 753 S CB -0.318 62.798 63.200 -0.141 0.000 0.844 753 S HN 0.314 nan 8.310 nan 0.000 0.459 754 F N 3.229 122.912 119.950 -0.444 0.000 2.102 754 F HA -0.155 4.372 4.527 -0.001 0.000 0.298 754 F C 2.611 178.062 175.800 -0.582 0.000 1.105 754 F CA 1.951 59.659 58.000 -0.488 0.000 1.239 754 F CB -1.235 37.439 39.000 -0.543 0.000 0.991 754 F HN 0.291 nan 8.300 nan 0.000 0.474 755 T N -1.839 112.032 114.554 -1.139 0.000 2.904 755 T HA -0.074 4.275 4.350 -0.002 0.000 0.267 755 T C 1.815 176.059 174.700 -0.760 0.000 1.059 755 T CA 1.254 62.669 62.100 -1.140 0.000 1.137 755 T CB -0.496 67.745 68.868 -1.044 0.000 0.879 755 T HN 0.305 nan 8.240 nan 0.000 0.467 756 N N 1.291 119.584 118.700 -0.678 0.000 2.322 756 N HA 0.047 4.786 4.740 -0.002 0.000 0.186 756 N C 1.495 176.764 175.510 -0.400 0.000 1.037 756 N CA 1.676 54.370 53.050 -0.592 0.000 0.869 756 N CB 0.390 38.299 38.487 -0.963 0.000 1.036 756 N HN 0.498 nan 8.380 nan 0.000 0.439 757 V N -1.033 118.686 119.914 -0.325 0.000 3.006 757 V HA 0.313 4.432 4.120 -0.002 0.000 0.357 757 V C 0.333 176.315 176.094 -0.187 0.000 1.377 757 V CA -0.438 61.752 62.300 -0.184 0.000 1.198 757 V CB -0.692 31.095 31.823 -0.060 0.000 1.216 757 V HN 0.361 nan 8.190 nan 0.000 0.520 758 N N 1.624 120.152 118.700 -0.287 0.000 2.710 758 N HA -0.315 4.424 4.740 -0.002 0.000 0.249 758 N C 0.603 176.036 175.510 -0.128 0.000 1.059 758 N CA 0.608 53.510 53.050 -0.247 0.000 0.720 758 N CB -0.765 37.614 38.487 -0.180 0.000 0.983 758 N HN 0.842 nan 8.380 nan 0.000 0.544 759 S N -2.546 113.081 115.700 -0.122 0.000 3.270 759 S HA -0.257 4.212 4.470 -0.002 0.000 0.293 759 S C 1.204 175.759 174.600 -0.076 0.000 1.278 759 S CA 1.217 59.365 58.200 -0.086 0.000 1.038 759 S CB -0.826 62.321 63.200 -0.089 0.000 1.218 759 S HN 0.618 nan 8.310 nan 0.000 0.659 760 R N -0.316 120.144 120.500 -0.067 0.000 2.075 760 R HA 0.133 4.472 4.340 -0.002 0.000 0.232 760 R C 1.022 177.309 176.300 -0.022 0.000 1.126 760 R CA 1.120 57.198 56.100 -0.035 0.000 0.963 760 R CB -0.059 30.222 30.300 -0.031 0.000 0.858 760 R HN 0.487 nan 8.270 nan 0.000 0.435 761 M N 0.003 119.589 119.600 -0.024 0.000 2.691 761 M HA 0.353 4.832 4.480 -0.002 0.000 0.293 761 M C -0.936 175.331 176.300 -0.055 0.000 1.259 761 M CA -0.897 54.399 55.300 -0.007 0.000 0.827 761 M CB 2.454 35.078 32.600 0.040 0.000 1.753 761 M HN -0.125 nan 8.290 nan 0.000 0.465 762 L N 1.486 122.651 121.223 -0.097 0.000 2.283 762 L HA 0.231 4.570 4.340 -0.002 0.000 0.287 762 L C -1.066 175.595 176.870 -0.348 0.000 1.073 762 L CA -0.285 54.348 54.840 -0.344 0.000 0.822 762 L CB 0.116 41.800 42.059 -0.626 0.000 1.186 762 L HN 0.561 nan 8.230 nan 0.000 0.436 763 Y N 3.932 123.994 120.300 -0.397 0.000 2.724 763 Y HA 0.145 4.694 4.550 -0.002 0.000 0.332 763 Y C 0.737 176.474 175.900 -0.272 0.000 1.276 763 Y CA -0.224 57.726 58.100 -0.250 0.000 1.597 763 Y CB -0.077 38.269 38.460 -0.190 0.000 1.584 763 Y HN 0.478 nan 8.280 nan 0.000 0.478 764 F N 2.047 121.904 119.950 -0.154 0.000 2.134 764 F HA 0.048 4.574 4.527 -0.002 0.000 0.299 764 F C 1.453 177.171 175.800 -0.136 0.000 1.097 764 F CA 1.215 59.117 58.000 -0.163 0.000 1.264 764 F CB -0.308 38.524 39.000 -0.280 0.000 1.001 764 F HN 0.388 nan 8.300 nan 0.000 0.479 765 A N -1.955 120.806 122.820 -0.098 0.000 2.610 765 A HA 0.521 4.840 4.320 -0.002 0.000 0.291 765 A C -2.134 175.165 177.584 -0.475 0.000 1.086 765 A CA -1.040 50.906 52.037 -0.152 0.000 0.677 765 A CB 0.329 19.302 19.000 -0.046 0.000 1.278 765 A HN -0.145 nan 8.150 nan 0.000 0.414 766 P HA -0.122 nan 4.420 nan 0.000 0.218 766 P C 0.360 177.542 177.300 -0.196 0.000 1.148 766 P CA 1.893 64.839 63.100 -0.257 0.000 0.822 766 P CB 0.117 31.828 31.700 0.020 0.000 0.784 767 D N -1.826 118.510 120.400 -0.107 0.000 2.368 767 D HA 0.106 4.745 4.640 -0.002 0.000 0.218 767 D C 0.069 176.382 176.300 0.022 0.000 1.112 767 D CA -0.115 53.873 54.000 -0.020 0.000 0.834 767 D CB -0.251 40.562 40.800 0.022 0.000 0.953 767 D HN 0.087 nan 8.370 nan 0.000 0.505 768 L N 0.900 122.090 121.223 -0.055 0.000 2.440 768 L HA 0.296 4.635 4.340 -0.002 0.000 0.261 768 L C -1.711 175.196 176.870 0.063 0.000 1.382 768 L CA -0.642 54.207 54.840 0.015 0.000 0.871 768 L CB 1.496 43.546 42.059 -0.015 0.000 1.052 768 L HN -0.201 nan 8.230 nan 0.000 0.509 769 V N 3.374 123.323 119.914 0.060 0.000 2.370 769 V HA 0.452 4.571 4.120 -0.002 0.000 0.283 769 V C -0.184 176.097 176.094 0.312 0.000 1.023 769 V CA -0.432 61.912 62.300 0.074 0.000 0.857 769 V CB 1.369 33.156 31.823 -0.059 0.000 0.985 769 V HN 0.312 nan 8.190 nan 0.000 0.443 770 F N 5.268 125.257 119.950 0.065 0.000 2.420 770 F HA 0.436 4.962 4.527 -0.002 0.000 0.352 770 F C 0.684 176.509 175.800 0.041 0.000 1.108 770 F CA -0.961 57.092 58.000 0.089 0.000 1.162 770 F CB 1.046 40.163 39.000 0.196 0.000 1.118 770 F HN 0.710 nan 8.300 nan 0.000 0.510 771 N N 1.554 120.323 118.700 0.115 0.000 2.671 771 N HA 0.215 4.954 4.740 -0.002 0.000 0.303 771 N C 0.651 176.215 175.510 0.091 0.000 1.277 771 N CA -0.596 52.510 53.050 0.092 0.000 0.933 771 N CB 0.354 38.889 38.487 0.080 0.000 1.190 771 N HN 0.379 nan 8.380 nan 0.000 0.600 772 E N -0.876 119.395 120.200 0.118 0.000 2.118 772 E HA -0.219 4.130 4.350 -0.002 0.000 0.195 772 E C 1.247 177.987 176.600 0.234 0.000 0.992 772 E CA 1.209 57.714 56.400 0.176 0.000 0.804 772 E CB -0.410 29.411 29.700 0.202 0.000 0.741 772 E HN 0.626 nan 8.360 nan 0.000 0.458 773 Y N 1.721 122.060 120.300 0.065 0.000 2.145 773 Y HA -0.171 4.378 4.550 -0.001 0.000 0.286 773 Y C 2.347 178.258 175.900 0.018 0.000 1.145 773 Y CA 1.693 59.829 58.100 0.060 0.000 1.148 773 Y CB -0.079 38.389 38.460 0.014 0.000 0.981 773 Y HN -0.115 nan 8.280 nan 0.000 0.507 774 R N -0.747 119.675 120.500 -0.130 0.000 2.115 774 R HA -0.154 4.185 4.340 -0.002 0.000 0.230 774 R C 2.324 178.343 176.300 -0.468 0.000 1.111 774 R CA 1.694 57.476 56.100 -0.530 0.000 0.976 774 R CB -0.305 29.403 30.300 -0.987 0.000 0.870 774 R HN 0.414 nan 8.270 nan 0.000 0.445 775 M N -1.086 118.444 119.600 -0.117 0.000 2.117 775 M HA -0.205 4.274 4.480 -0.002 0.000 0.262 775 M C 2.191 178.621 176.300 0.216 0.000 1.065 775 M CA 1.737 57.108 55.300 0.119 0.000 1.114 775 M CB -0.346 32.239 32.600 -0.024 0.000 1.361 775 M HN 0.224 nan 8.290 nan 0.000 0.408 776 H N 0.666 119.835 119.070 0.166 0.000 2.326 776 H HA -0.053 4.502 4.556 -0.002 0.000 0.301 776 H C 1.843 177.145 175.328 -0.042 0.000 1.081 776 H CA 1.566 57.679 56.048 0.108 0.000 1.334 776 H CB 0.220 29.981 29.762 -0.001 0.000 1.385 776 H HN -0.002 nan 8.280 nan 0.000 0.504 777 K N 0.371 120.617 120.400 -0.256 0.000 2.209 777 K HA -0.078 4.241 4.320 -0.002 0.000 0.204 777 K C 2.267 178.848 176.600 -0.031 0.000 1.048 777 K CA 1.137 57.265 56.287 -0.264 0.000 0.940 777 K CB -0.410 31.877 32.500 -0.355 0.000 0.729 777 K HN 0.525 nan 8.250 nan 0.000 0.451 778 S N 0.431 116.144 115.700 0.021 0.000 2.515 778 S HA -0.025 4.444 4.470 -0.002 0.000 0.231 778 S C 0.658 175.493 174.600 0.391 0.000 0.987 778 S CA 0.156 58.505 58.200 0.248 0.000 0.936 778 S CB -0.204 63.163 63.200 0.278 0.000 0.766 778 S HN 0.308 nan 8.310 nan 0.000 0.528 779 R N -0.068 120.519 120.500 0.145 0.000 3.951 779 R HA -0.158 4.181 4.340 -0.002 0.000 0.352 779 R C -0.128 176.280 176.300 0.180 0.000 1.178 779 R CA 1.457 57.616 56.100 0.100 0.000 0.949 779 R CB -2.520 27.787 30.300 0.012 0.000 1.452 779 R HN 0.779 nan 8.270 nan 0.000 0.540 780 M N -3.519 116.107 119.600 0.042 0.000 3.189 780 M HA 0.232 4.711 4.480 -0.002 0.000 0.365 780 M C 0.504 176.814 176.300 0.015 0.000 1.447 780 M CA -0.543 54.668 55.300 -0.147 0.000 0.739 780 M CB 0.356 32.527 32.600 -0.715 0.000 1.411 780 M HN 0.019 nan 8.290 nan 0.000 0.494 781 Y N 2.532 122.833 120.300 0.002 0.000 2.128 781 Y HA -0.272 4.276 4.550 -0.002 0.000 0.284 781 Y C 2.664 178.575 175.900 0.018 0.000 1.154 781 Y CA 2.887 61.012 58.100 0.041 0.000 1.149 781 Y CB -0.001 38.502 38.460 0.073 0.000 0.976 781 Y HN 0.665 nan 8.280 nan 0.000 0.505 782 S N -0.422 115.439 115.700 0.268 0.000 2.370 782 S HA -0.289 4.180 4.470 -0.002 0.000 0.226 782 S C 1.763 176.375 174.600 0.020 0.000 1.033 782 S CA 1.559 59.856 58.200 0.160 0.000 1.011 782 S CB -0.679 62.608 63.200 0.146 0.000 0.852 782 S HN 0.578 nan 8.310 nan 0.000 0.457 783 Q N 0.464 120.256 119.800 -0.014 0.000 2.119 783 Q HA 0.096 4.435 4.340 -0.002 0.000 0.201 783 Q C 2.436 178.382 176.000 -0.091 0.000 0.972 783 Q CA 1.537 57.305 55.803 -0.058 0.000 0.847 783 Q CB -0.895 27.777 28.738 -0.110 0.000 0.903 783 Q HN 0.682 nan 8.270 nan 0.000 0.433 784 C N -0.776 118.459 119.300 -0.108 0.000 2.435 784 C HA -0.044 4.415 4.460 -0.002 0.000 0.279 784 C C 2.535 177.392 174.990 -0.221 0.000 1.321 784 C CA 0.298 59.239 59.018 -0.129 0.000 1.752 784 C CB -0.690 26.993 27.740 -0.095 0.000 1.959 784 C HN 0.335 nan 8.230 nan 0.000 0.500 785 V N 0.967 120.713 119.914 -0.281 0.000 2.343 785 V HA -0.212 3.907 4.120 -0.002 0.000 0.247 785 V C 2.587 178.353 176.094 -0.547 0.000 1.051 785 V CA 1.814 63.884 62.300 -0.384 0.000 1.036 785 V CB -0.600 31.068 31.823 -0.258 0.000 0.654 785 V HN 0.519 nan 8.190 nan 0.000 0.451 786 R N -0.687 119.629 120.500 -0.306 0.000 2.092 786 R HA -0.071 4.268 4.340 -0.002 0.000 0.231 786 R C 2.298 178.536 176.300 -0.102 0.000 1.119 786 R CA 1.458 57.451 56.100 -0.177 0.000 0.970 786 R CB -0.347 29.936 30.300 -0.029 0.000 0.864 786 R HN 0.446 nan 8.270 nan 0.000 0.440 787 M N -0.183 119.351 119.600 -0.110 0.000 2.229 787 M HA -0.130 4.349 4.480 -0.002 0.000 0.264 787 M C 2.415 178.661 176.300 -0.090 0.000 1.063 787 M CA 1.424 56.679 55.300 -0.075 0.000 1.114 787 M CB -0.250 32.297 32.600 -0.089 0.000 1.387 787 M HN 0.079 nan 8.290 nan 0.000 0.420 788 R N -0.248 120.166 120.500 -0.143 0.000 2.092 788 R HA -0.134 4.205 4.340 -0.002 0.000 0.231 788 R C 1.856 178.152 176.300 -0.007 0.000 1.119 788 R CA 1.562 57.597 56.100 -0.107 0.000 0.970 788 R CB -0.229 29.995 30.300 -0.127 0.000 0.864 788 R HN 0.513 nan 8.270 nan 0.000 0.440 789 H N -0.416 118.646 119.070 -0.013 0.000 2.353 789 H HA -0.161 4.394 4.556 -0.002 0.000 0.300 789 H C 2.052 177.367 175.328 -0.021 0.000 1.090 789 H CA 1.188 57.266 56.048 0.051 0.000 1.327 789 H CB 0.086 29.914 29.762 0.110 0.000 1.383 789 H HN 0.148 nan 8.280 nan 0.000 0.508 790 L N 0.217 121.484 121.223 0.074 0.000 2.017 790 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 790 L C 2.552 179.289 176.870 -0.222 0.000 1.073 790 L CA 1.635 56.440 54.840 -0.057 0.000 0.745 790 L CB -0.733 41.324 42.059 -0.003 0.000 0.894 790 L HN 0.080 nan 8.230 nan 0.000 0.432 791 S N -0.997 114.641 115.700 -0.104 0.000 2.370 791 S HA -0.281 4.188 4.470 -0.002 0.000 0.226 791 S C 1.946 176.420 174.600 -0.210 0.000 1.033 791 S CA 1.779 59.964 58.200 -0.026 0.000 1.011 791 S CB -0.278 62.905 63.200 -0.028 0.000 0.852 791 S HN 0.706 nan 8.310 nan 0.000 0.457 792 Q N 0.144 119.703 119.800 -0.401 0.000 2.226 792 Q HA -0.069 4.270 4.340 -0.002 0.000 0.204 792 Q C 2.103 177.428 176.000 -1.124 0.000 0.975 792 Q CA 1.157 56.416 55.803 -0.907 0.000 0.866 792 Q CB -0.135 27.805 28.738 -1.329 0.000 0.915 792 Q HN 0.509 nan 8.270 nan 0.000 0.440 793 E N 0.235 120.074 120.200 -0.602 0.000 2.153 793 E HA -0.157 4.192 4.350 -0.002 0.000 0.194 793 E C 1.627 177.996 176.600 -0.384 0.000 0.988 793 E CA 0.903 57.157 56.400 -0.242 0.000 0.811 793 E CB -0.120 29.476 29.700 -0.173 0.000 0.746 793 E HN 0.368 nan 8.360 nan 0.000 0.466 794 F N 0.543 120.206 119.950 -0.479 0.000 2.216 794 F HA -0.069 4.457 4.527 -0.002 0.000 0.300 794 F C 2.441 177.641 175.800 -1.001 0.000 1.085 794 F CA 1.264 58.861 58.000 -0.672 0.000 1.326 794 F CB -0.819 37.624 39.000 -0.929 0.000 1.027 794 F HN 0.072 nan 8.300 nan 0.000 0.497 795 G N -1.078 107.156 108.800 -0.942 0.000 2.408 795 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.213 795 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.213 795 G C 1.434 176.227 174.900 -0.178 0.000 1.177 795 G CA 0.273 45.023 45.100 -0.583 0.000 0.802 795 G HN 0.237 nan 8.290 nan 0.000 0.533 796 W N 0.861 122.091 121.300 -0.116 0.000 2.363 796 W HA 0.113 4.772 4.660 -0.002 0.000 0.296 796 W C 2.190 178.682 176.519 -0.045 0.000 1.212 796 W CA 0.423 57.730 57.345 -0.062 0.000 1.260 796 W CB -0.850 28.569 29.460 -0.068 0.000 1.131 796 W HN 0.149 nan 8.180 nan 0.000 0.530 797 L N -0.008 121.306 121.223 0.151 0.000 2.592 797 L HA 0.054 4.393 4.340 -0.002 0.000 0.227 797 L C 0.675 177.602 176.870 0.095 0.000 1.127 797 L CA 0.315 55.220 54.840 0.108 0.000 0.884 797 L CB -0.744 41.364 42.059 0.081 0.000 1.065 797 L HN -0.029 nan 8.230 nan 0.000 0.457 798 Q N 0.995 120.836 119.800 0.067 0.000 2.452 798 Q HA -0.194 4.145 4.340 -0.002 0.000 0.318 798 Q C -0.329 175.758 176.000 0.145 0.000 1.386 798 Q CA 0.197 56.056 55.803 0.094 0.000 0.872 798 Q CB -1.302 27.501 28.738 0.107 0.000 1.151 798 Q HN 0.295 nan 8.270 nan 0.000 0.417 799 I N 1.486 122.163 120.570 0.178 0.000 2.618 799 I HA 0.012 4.181 4.170 -0.002 0.000 0.284 799 I C 1.658 177.996 176.117 0.369 0.000 1.146 799 I CA 0.803 62.286 61.300 0.305 0.000 1.425 799 I CB 0.173 38.481 38.000 0.514 0.000 1.383 799 I HN 0.276 nan 8.210 nan 0.000 0.562 800 T N 4.207 118.931 114.554 0.284 0.000 2.874 800 T HA 0.320 4.669 4.350 -0.002 0.000 0.281 800 T C -1.831 173.008 174.700 0.231 0.000 0.994 800 T CA -1.661 60.600 62.100 0.268 0.000 1.015 800 T CB 1.422 70.397 68.868 0.179 0.000 1.028 800 T HN 0.303 nan 8.240 nan 0.000 0.523 801 P HA -0.082 nan 4.420 nan 0.000 0.216 801 P C 1.514 178.830 177.300 0.027 0.000 1.150 801 P CA 1.025 64.156 63.100 0.051 0.000 0.837 801 P CB 0.039 31.831 31.700 0.154 0.000 0.786 802 Q N -0.312 119.536 119.800 0.080 0.000 2.079 802 Q HA -0.153 4.186 4.340 -0.002 0.000 0.200 802 Q C 2.072 178.127 176.000 0.091 0.000 0.974 802 Q CA 1.477 57.326 55.803 0.077 0.000 0.840 802 Q CB -0.751 28.043 28.738 0.094 0.000 0.898 802 Q HN 0.397 nan 8.270 nan 0.000 0.430 803 E N -0.378 119.894 120.200 0.121 0.000 2.106 803 E HA -0.171 4.178 4.350 -0.002 0.000 0.192 803 E C 1.621 178.314 176.600 0.156 0.000 0.984 803 E CA 0.890 57.380 56.400 0.151 0.000 0.806 803 E CB -0.207 29.601 29.700 0.181 0.000 0.750 803 E HN 0.307 nan 8.360 nan 0.000 0.458 804 F N 1.658 121.557 119.950 -0.084 0.000 2.102 804 F HA -0.187 4.340 4.527 -0.001 0.000 0.298 804 F C 1.844 177.602 175.800 -0.070 0.000 1.105 804 F CA 1.349 59.224 58.000 -0.208 0.000 1.239 804 F CB -0.278 38.048 39.000 -1.123 0.000 0.991 804 F HN -0.096 nan 8.300 nan 0.000 0.474 805 L N -0.519 120.503 121.223 -0.334 0.000 2.012 805 L HA -0.300 4.039 4.340 -0.002 0.000 0.210 805 L C 2.652 179.464 176.870 -0.097 0.000 1.073 805 L CA 1.557 56.206 54.840 -0.318 0.000 0.748 805 L CB -1.114 40.885 42.059 -0.101 0.000 0.891 805 L HN 0.305 nan 8.230 nan 0.000 0.431 806 C N -0.751 118.581 119.300 0.053 0.000 2.440 806 C HA -0.130 4.329 4.460 -0.002 0.000 0.278 806 C C 2.890 177.991 174.990 0.185 0.000 1.295 806 C CA 0.532 59.685 59.018 0.225 0.000 1.738 806 C CB -0.578 27.330 27.740 0.280 0.000 1.987 806 C HN 0.482 nan 8.230 nan 0.000 0.492 807 M N 0.549 120.205 119.600 0.093 0.000 2.117 807 M HA -0.171 4.308 4.480 -0.002 0.000 0.262 807 M C 2.353 178.577 176.300 -0.128 0.000 1.065 807 M CA 1.619 56.936 55.300 0.029 0.000 1.114 807 M CB -0.506 32.169 32.600 0.125 0.000 1.361 807 M HN 0.373 nan 8.290 nan 0.000 0.408 808 K N 0.519 120.827 120.400 -0.153 0.000 2.057 808 K HA -0.115 4.204 4.320 -0.002 0.000 0.207 808 K C 1.913 178.527 176.600 0.023 0.000 1.049 808 K CA 1.418 57.585 56.287 -0.199 0.000 0.931 808 K CB -0.074 32.195 32.500 -0.385 0.000 0.714 808 K HN 0.261 nan 8.250 nan 0.000 0.440 809 A N 1.103 124.041 122.820 0.198 0.000 1.902 809 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 809 A C 2.017 179.658 177.584 0.096 0.000 1.181 809 A CA 1.355 53.573 52.037 0.300 0.000 0.623 809 A CB -0.659 18.630 19.000 0.482 0.000 0.818 809 A HN 0.378 nan 8.150 nan 0.000 0.443 810 L N -0.260 121.085 121.223 0.203 0.000 2.131 810 L HA -0.080 4.259 4.340 -0.002 0.000 0.210 810 L C 2.184 179.088 176.870 0.056 0.000 1.092 810 L CA 1.402 56.374 54.840 0.221 0.000 0.759 810 L CB -0.498 41.716 42.059 0.258 0.000 0.903 810 L HN 0.415 nan 8.230 nan 0.000 0.435 811 L N -1.447 119.738 121.223 -0.063 0.000 2.191 811 L HA -0.210 4.129 4.340 -0.002 0.000 0.212 811 L C 2.354 179.162 176.870 -0.104 0.000 1.103 811 L CA 0.712 55.483 54.840 -0.114 0.000 0.769 811 L CB -0.511 41.422 42.059 -0.211 0.000 0.908 811 L HN 0.348 nan 8.230 nan 0.000 0.438 812 L N -0.734 120.358 121.223 -0.219 0.000 2.191 812 L HA -0.142 4.197 4.340 -0.002 0.000 0.212 812 L C 1.122 177.752 176.870 -0.401 0.000 1.103 812 L CA 1.738 56.357 54.840 -0.369 0.000 0.769 812 L CB -0.284 41.362 42.059 -0.687 0.000 0.908 812 L HN 0.053 nan 8.230 nan 0.000 0.438 813 F N -1.384 118.619 119.950 0.088 0.000 2.837 813 F HA 0.336 4.862 4.527 -0.002 0.000 0.298 813 F C 1.457 177.392 175.800 0.224 0.000 1.161 813 F CA -0.227 57.872 58.000 0.165 0.000 1.353 813 F CB -0.531 38.341 39.000 -0.213 0.000 0.951 813 F HN -0.077 nan 8.300 nan 0.000 0.508 814 S N 0.411 116.240 115.700 0.216 0.000 2.663 814 S HA 0.449 4.918 4.470 -0.002 0.000 0.243 814 S C 0.227 174.834 174.600 0.011 0.000 1.009 814 S CA 0.043 58.290 58.200 0.079 0.000 0.988 814 S CB 0.297 63.475 63.200 -0.036 0.000 0.896 814 S HN 0.124 nan 8.310 nan 0.000 0.502 815 I N 2.752 123.369 120.570 0.079 0.000 2.627 815 I HA 0.480 4.649 4.170 -0.002 0.000 0.288 815 I C -1.102 174.992 176.117 -0.039 0.000 1.202 815 I CA -0.686 60.601 61.300 -0.022 0.000 1.050 815 I CB 2.024 40.010 38.000 -0.023 0.000 1.264 815 I HN 0.137 nan 8.210 nan 0.000 0.429 816 I N 3.499 123.958 120.570 -0.185 0.000 3.191 816 I HA 0.698 4.867 4.170 -0.002 0.000 0.313 816 I C -2.980 172.941 176.117 -0.326 0.000 1.193 816 I CA -2.750 58.390 61.300 -0.267 0.000 0.968 816 I CB 2.261 40.030 38.000 -0.384 0.000 1.262 816 I HN 0.115 nan 8.210 nan 0.000 0.456 817 P HA 0.141 nan 4.420 nan 0.000 0.271 817 P C 0.845 178.043 177.300 -0.169 0.000 1.216 817 P CA -0.290 62.667 63.100 -0.238 0.000 0.776 817 P CB 1.135 32.753 31.700 -0.138 0.000 0.881 818 V N 1.904 121.734 119.914 -0.141 0.000 2.490 818 V HA -0.199 3.920 4.120 -0.002 0.000 0.250 818 V C 1.278 177.324 176.094 -0.080 0.000 1.061 818 V CA 1.961 64.202 62.300 -0.099 0.000 1.064 818 V CB -0.864 30.911 31.823 -0.080 0.000 0.670 818 V HN 0.553 nan 8.190 nan 0.000 0.461 819 D N -0.159 120.193 120.400 -0.080 0.000 2.355 819 D HA 0.301 4.940 4.640 -0.002 0.000 0.218 819 D C 1.081 177.339 176.300 -0.069 0.000 1.004 819 D CA 1.194 55.156 54.000 -0.064 0.000 0.880 819 D CB 0.298 41.064 40.800 -0.056 0.000 0.911 819 D HN 0.532 nan 8.370 nan 0.000 0.528 820 G N -0.299 108.447 108.800 -0.090 0.000 2.663 820 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.686 820 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.686 820 G C -0.531 174.309 174.900 -0.100 0.000 1.288 820 G CA -0.811 44.228 45.100 -0.102 0.000 0.836 820 G HN 0.151 nan 8.290 nan 0.000 0.584 821 L N -0.113 121.038 121.223 -0.120 0.000 2.488 821 L HA 0.521 4.860 4.340 -0.002 0.000 0.249 821 L C 2.098 178.907 176.870 -0.102 0.000 1.151 821 L CA -0.389 54.393 54.840 -0.097 0.000 0.806 821 L CB 0.588 42.578 42.059 -0.116 0.000 1.261 821 L HN 0.782 nan 8.230 nan 0.000 0.484 822 K N 0.518 120.841 120.400 -0.128 0.000 2.032 822 K HA -0.133 4.186 4.320 -0.002 0.000 0.209 822 K C 0.710 177.182 176.600 -0.213 0.000 1.048 822 K CA 1.442 57.591 56.287 -0.230 0.000 0.927 822 K CB 0.049 32.282 32.500 -0.445 0.000 0.712 822 K HN 0.449 nan 8.250 nan 0.000 0.441 823 N N 0.372 118.977 118.700 -0.158 0.000 2.790 823 N HA 0.032 4.771 4.740 -0.002 0.000 0.256 823 N C -0.152 175.339 175.510 -0.031 0.000 1.409 823 N CA -0.048 52.894 53.050 -0.179 0.000 0.799 823 N CB 1.123 39.397 38.487 -0.354 0.000 1.170 823 N HN 0.065 nan 8.380 nan 0.000 0.507 824 Q N 2.037 121.831 119.800 -0.010 0.000 2.124 824 Q HA -0.031 4.309 4.340 -0.002 0.000 0.202 824 Q C 1.161 177.267 176.000 0.177 0.000 0.977 824 Q CA 1.812 57.655 55.803 0.068 0.000 0.850 824 Q CB 0.252 28.997 28.738 0.011 0.000 0.901 824 Q HN 0.456 nan 8.270 nan 0.000 0.429 825 K N -0.883 119.606 120.400 0.148 0.000 2.057 825 K HA -0.137 4.182 4.320 -0.002 0.000 0.207 825 K C 1.838 178.646 176.600 0.345 0.000 1.049 825 K CA 1.281 57.698 56.287 0.217 0.000 0.931 825 K CB -0.250 32.372 32.500 0.204 0.000 0.714 825 K HN 0.189 nan 8.250 nan 0.000 0.440 826 F N 0.311 120.293 119.950 0.053 0.000 2.186 826 F HA -0.133 4.393 4.527 -0.002 0.000 0.299 826 F C 2.165 177.976 175.800 0.019 0.000 1.090 826 F CA 0.468 58.483 58.000 0.024 0.000 1.307 826 F CB -0.899 38.116 39.000 0.025 0.000 1.019 826 F HN -0.035 nan 8.300 nan 0.000 0.489 827 F N 1.369 121.406 119.950 0.145 0.000 2.113 827 F HA -0.194 4.332 4.527 -0.002 0.000 0.297 827 F C 2.134 177.925 175.800 -0.016 0.000 1.103 827 F CA 1.710 59.731 58.000 0.035 0.000 1.248 827 F CB -0.499 38.538 39.000 0.062 0.000 0.999 827 F HN -0.146 nan 8.300 nan 0.000 0.475 828 D N 0.264 120.804 120.400 0.233 0.000 2.144 828 D HA -0.208 4.431 4.640 -0.002 0.000 0.199 828 D C 2.072 178.330 176.300 -0.071 0.000 0.984 828 D CA 1.566 55.623 54.000 0.096 0.000 0.834 828 D CB -0.413 40.475 40.800 0.147 0.000 0.955 828 D HN 0.446 nan 8.370 nan 0.000 0.465 829 E N 0.521 120.683 120.200 -0.062 0.000 2.047 829 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 829 E C 1.970 178.456 176.600 -0.190 0.000 0.987 829 E CA 0.497 56.831 56.400 -0.110 0.000 0.799 829 E CB -0.392 29.239 29.700 -0.115 0.000 0.752 829 E HN 0.112 nan 8.360 nan 0.000 0.449 830 L N 1.065 122.118 121.223 -0.283 0.000 2.017 830 L HA -0.068 4.271 4.340 -0.002 0.000 0.208 830 L C 2.549 179.148 176.870 -0.452 0.000 1.073 830 L CA 2.113 56.724 54.840 -0.381 0.000 0.745 830 L CB -0.660 41.060 42.059 -0.564 0.000 0.894 830 L HN 0.147 nan 8.230 nan 0.000 0.432 831 R N -0.776 119.332 120.500 -0.654 0.000 2.091 831 R HA -0.231 4.108 4.340 -0.002 0.000 0.238 831 R C 2.392 178.610 176.300 -0.137 0.000 1.136 831 R CA 2.145 57.959 56.100 -0.477 0.000 0.959 831 R CB -0.437 29.567 30.300 -0.493 0.000 0.856 831 R HN 0.483 nan 8.270 nan 0.000 0.437 832 M N 0.786 120.311 119.600 -0.126 0.000 2.108 832 M HA -0.189 4.290 4.480 -0.002 0.000 0.261 832 M C 1.131 177.399 176.300 -0.054 0.000 1.066 832 M CA 1.850 57.122 55.300 -0.047 0.000 1.107 832 M CB -0.165 32.403 32.600 -0.054 0.000 1.356 832 M HN 0.178 nan 8.290 nan 0.000 0.406 833 N N -0.326 118.312 118.700 -0.105 0.000 2.244 833 N HA -0.153 4.586 4.740 -0.002 0.000 0.183 833 N C 1.402 176.762 175.510 -0.250 0.000 1.016 833 N CA 1.434 54.375 53.050 -0.181 0.000 0.866 833 N CB -0.566 37.787 38.487 -0.224 0.000 0.980 833 N HN 0.505 nan 8.380 nan 0.000 0.430 834 Y N 1.157 121.350 120.300 -0.178 0.000 2.314 834 Y HA 0.106 4.655 4.550 -0.002 0.000 0.293 834 Y C 2.219 178.127 175.900 0.014 0.000 1.129 834 Y CA 0.449 58.504 58.100 -0.075 0.000 1.201 834 Y CB -0.203 38.306 38.460 0.080 0.000 0.999 834 Y HN 0.005 nan 8.280 nan 0.000 0.541 835 I N -0.162 120.514 120.570 0.177 0.000 2.315 835 I HA -0.283 3.886 4.170 -0.002 0.000 0.248 835 I C 2.476 178.669 176.117 0.126 0.000 1.117 835 I CA 1.302 62.747 61.300 0.243 0.000 1.404 835 I CB -0.302 37.880 38.000 0.303 0.000 1.071 835 I HN 0.095 nan 8.210 nan 0.000 0.419 836 K N 1.034 121.429 120.400 -0.008 0.000 2.057 836 K HA -0.211 4.108 4.320 -0.002 0.000 0.207 836 K C 1.981 178.505 176.600 -0.127 0.000 1.049 836 K CA 1.418 57.655 56.287 -0.084 0.000 0.931 836 K CB 0.073 32.490 32.500 -0.139 0.000 0.714 836 K HN 0.156 nan 8.250 nan 0.000 0.440 837 E N 0.882 120.932 120.200 -0.251 0.000 2.153 837 E HA -0.180 4.169 4.350 -0.002 0.000 0.194 837 E C 1.961 178.528 176.600 -0.054 0.000 0.988 837 E CA 0.685 56.880 56.400 -0.341 0.000 0.811 837 E CB -0.225 28.900 29.700 -0.958 0.000 0.746 837 E HN 0.269 nan 8.360 nan 0.000 0.466 838 L N 1.557 122.818 121.223 0.064 0.000 2.093 838 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 838 L C 1.833 178.814 176.870 0.184 0.000 1.085 838 L CA 1.783 56.724 54.840 0.168 0.000 0.755 838 L CB -0.455 41.736 42.059 0.218 0.000 0.904 838 L HN -0.082 nan 8.230 nan 0.000 0.435 839 D N -0.561 119.933 120.400 0.156 0.000 2.117 839 D HA -0.174 4.465 4.640 -0.002 0.000 0.197 839 D C 2.283 178.607 176.300 0.041 0.000 0.987 839 D CA 1.119 55.168 54.000 0.081 0.000 0.829 839 D CB 0.079 40.830 40.800 -0.081 0.000 0.961 839 D HN 0.293 nan 8.370 nan 0.000 0.460 840 R N -0.253 120.254 120.500 0.011 0.000 2.075 840 R HA -0.089 4.250 4.340 -0.002 0.000 0.232 840 R C 2.359 178.686 176.300 0.046 0.000 1.126 840 R CA 0.734 56.837 56.100 0.005 0.000 0.963 840 R CB -0.401 29.880 30.300 -0.032 0.000 0.858 840 R HN 0.240 nan 8.270 nan 0.000 0.435 841 I N 1.061 121.678 120.570 0.078 0.000 2.454 841 I HA -0.209 3.960 4.170 -0.002 0.000 0.254 841 I C 1.864 178.042 176.117 0.101 0.000 1.156 841 I CA 1.332 62.693 61.300 0.103 0.000 1.433 841 I CB 0.068 38.150 38.000 0.137 0.000 1.082 841 I HN 0.098 nan 8.210 nan 0.000 0.432 842 I N -0.028 120.608 120.570 0.109 0.000 2.333 842 I HA -0.128 4.041 4.170 -0.002 0.000 0.246 842 I C 2.380 178.546 176.117 0.081 0.000 1.106 842 I CA 1.047 62.415 61.300 0.112 0.000 1.411 842 I CB -0.548 37.546 38.000 0.155 0.000 1.082 842 I HN 0.186 nan 8.210 nan 0.000 0.420 843 A N -0.365 122.491 122.820 0.060 0.000 2.209 843 A HA -0.194 4.125 4.320 -0.002 0.000 0.212 843 A C 2.410 180.016 177.584 0.037 0.000 1.158 843 A CA 1.020 53.080 52.037 0.038 0.000 0.742 843 A CB -1.060 17.948 19.000 0.014 0.000 0.790 843 A HN 0.625 nan 8.150 nan 0.000 0.472 844 C N -0.327 119.001 119.300 0.046 0.000 2.413 844 C HA 0.013 4.472 4.460 -0.002 0.000 0.277 844 C C 2.447 177.463 174.990 0.043 0.000 1.228 844 C CA 2.082 61.127 59.018 0.044 0.000 1.731 844 C CB -0.740 27.033 27.740 0.056 0.000 2.042 844 C HN 0.605 nan 8.230 nan 0.000 0.468 845 K N 0.237 120.668 120.400 0.051 0.000 2.832 845 K HA 0.547 4.866 4.320 -0.002 0.000 0.211 845 K C 0.090 176.718 176.600 0.046 0.000 1.112 845 K CA -0.299 56.016 56.287 0.048 0.000 1.108 845 K CB -0.312 32.221 32.500 0.054 0.000 0.899 845 K HN 0.754 nan 8.250 nan 0.000 0.464 846 R N -0.153 120.372 120.500 0.041 0.000 2.510 846 R HA 0.355 4.694 4.340 -0.002 0.000 0.294 846 R C 0.930 177.248 176.300 0.029 0.000 1.056 846 R CA 0.027 56.150 56.100 0.039 0.000 0.918 846 R CB 1.802 32.130 30.300 0.048 0.000 1.187 846 R HN 0.231 nan 8.270 nan 0.000 0.437 847 K N 1.784 122.199 120.400 0.025 0.000 2.067 847 K HA -0.007 4.312 4.320 -0.002 0.000 0.203 847 K C 0.859 177.468 176.600 0.016 0.000 1.048 847 K CA 1.243 57.541 56.287 0.018 0.000 0.954 847 K CB -0.310 32.199 32.500 0.016 0.000 0.737 847 K HN 0.534 nan 8.250 nan 0.000 0.444 848 N N 1.298 120.009 118.700 0.018 0.000 2.468 848 N HA 0.035 4.774 4.740 -0.002 0.000 0.265 848 N C -1.499 174.022 175.510 0.018 0.000 1.199 848 N CA -1.782 51.278 53.050 0.016 0.000 0.928 848 N CB 1.549 40.047 38.487 0.018 0.000 1.059 848 N HN 0.086 nan 8.380 nan 0.000 0.467 849 P HA -0.076 nan 4.420 nan 0.000 0.221 849 P C 0.668 177.977 177.300 0.015 0.000 1.150 849 P CA 1.123 64.227 63.100 0.008 0.000 0.800 849 P CB 0.207 31.906 31.700 -0.002 0.000 0.787 850 T N 0.336 114.899 114.554 0.015 0.000 2.867 850 T HA -0.084 4.265 4.350 -0.002 0.000 0.268 850 T C 2.106 176.825 174.700 0.032 0.000 1.057 850 T CA 1.909 64.020 62.100 0.018 0.000 1.136 850 T CB -0.573 68.301 68.868 0.010 0.000 0.874 850 T HN 0.328 nan 8.240 nan 0.000 0.466 851 S N 0.468 116.190 115.700 0.036 0.000 2.414 851 S HA -0.076 4.393 4.470 -0.002 0.000 0.227 851 S C 2.311 176.954 174.600 0.071 0.000 1.022 851 S CA 0.554 58.784 58.200 0.050 0.000 0.958 851 S CB -1.042 62.185 63.200 0.045 0.000 0.797 851 S HN 0.553 nan 8.310 nan 0.000 0.493 852 C N 1.858 121.197 119.300 0.065 0.000 2.446 852 C HA 0.053 4.512 4.460 -0.002 0.000 0.277 852 C C 3.260 178.324 174.990 0.123 0.000 1.275 852 C CA 1.032 60.100 59.018 0.083 0.000 1.727 852 C CB -1.518 26.251 27.740 0.047 0.000 2.010 852 C HN 0.649 nan 8.230 nan 0.000 0.486 853 S N 0.300 116.057 115.700 0.095 0.000 2.382 853 S HA -0.169 4.300 4.470 -0.002 0.000 0.228 853 S C 2.135 176.851 174.600 0.193 0.000 1.027 853 S CA 1.059 59.337 58.200 0.130 0.000 0.991 853 S CB -0.394 62.847 63.200 0.068 0.000 0.823 853 S HN 0.566 nan 8.310 nan 0.000 0.469 854 R N 1.588 122.169 120.500 0.136 0.000 2.075 854 R HA -0.000 4.339 4.340 -0.002 0.000 0.232 854 R C 2.261 178.681 176.300 0.200 0.000 1.126 854 R CA 1.429 57.615 56.100 0.144 0.000 0.963 854 R CB -0.423 29.927 30.300 0.084 0.000 0.858 854 R HN 0.179 nan 8.270 nan 0.000 0.435 855 R N -0.007 120.597 120.500 0.173 0.000 2.075 855 R HA -0.091 4.248 4.340 -0.002 0.000 0.232 855 R C 2.134 178.534 176.300 0.166 0.000 1.126 855 R CA 1.533 57.726 56.100 0.156 0.000 0.963 855 R CB -1.152 29.232 30.300 0.141 0.000 0.858 855 R HN 0.262 nan 8.270 nan 0.000 0.435 856 F N -0.200 119.795 119.950 0.075 0.000 2.171 856 F HA -0.176 4.350 4.527 -0.002 0.000 0.300 856 F C 1.872 177.702 175.800 0.051 0.000 1.090 856 F CA 1.563 59.584 58.000 0.034 0.000 1.293 856 F CB -0.535 38.479 39.000 0.024 0.000 1.013 856 F HN 0.162 nan 8.300 nan 0.000 0.486 857 Y N 1.181 121.544 120.300 0.105 0.000 2.145 857 Y HA -0.261 4.288 4.550 -0.002 0.000 0.286 857 Y C 2.456 178.331 175.900 -0.042 0.000 1.145 857 Y CA 2.215 60.353 58.100 0.064 0.000 1.148 857 Y CB -0.767 37.749 38.460 0.093 0.000 0.981 857 Y HN 0.182 nan 8.280 nan 0.000 0.507 858 Q N -0.107 119.698 119.800 0.010 0.000 2.061 858 Q HA -0.195 4.144 4.340 -0.002 0.000 0.204 858 Q C 2.323 178.231 176.000 -0.154 0.000 0.984 858 Q CA 2.059 57.816 55.803 -0.078 0.000 0.846 858 Q CB -0.288 28.478 28.738 0.046 0.000 0.902 858 Q HN 0.513 nan 8.270 nan 0.000 0.421 859 L N 0.370 121.494 121.223 -0.166 0.000 2.093 859 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 859 L C 2.699 179.378 176.870 -0.318 0.000 1.085 859 L CA 1.599 56.327 54.840 -0.187 0.000 0.755 859 L CB -1.044 40.911 42.059 -0.172 0.000 0.904 859 L HN 0.429 nan 8.230 nan 0.000 0.435 860 T N -3.376 110.839 114.554 -0.566 0.000 2.867 860 T HA -0.115 4.234 4.350 -0.002 0.000 0.268 860 T C 1.939 176.534 174.700 -0.176 0.000 1.057 860 T CA 0.518 62.230 62.100 -0.647 0.000 1.136 860 T CB -0.093 68.109 68.868 -1.109 0.000 0.874 860 T HN 0.069 nan 8.240 nan 0.000 0.466 861 K N 0.793 121.059 120.400 -0.224 0.000 2.057 861 K HA 0.120 4.439 4.320 -0.002 0.000 0.206 861 K C 2.231 178.789 176.600 -0.071 0.000 1.050 861 K CA 0.722 56.890 56.287 -0.197 0.000 0.935 861 K CB -0.823 31.402 32.500 -0.459 0.000 0.715 861 K HN 0.331 nan 8.250 nan 0.000 0.439 862 L N 1.418 122.594 121.223 -0.078 0.000 2.017 862 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 862 L C 2.137 179.028 176.870 0.036 0.000 1.073 862 L CA 1.428 56.263 54.840 -0.008 0.000 0.745 862 L CB -0.600 41.465 42.059 0.010 0.000 0.894 862 L HN 0.071 nan 8.230 nan 0.000 0.432 863 L N -0.614 120.610 121.223 0.001 0.000 2.042 863 L HA -0.248 4.091 4.340 -0.002 0.000 0.210 863 L C 2.271 179.171 176.870 0.049 0.000 1.076 863 L CA 1.490 56.317 54.840 -0.022 0.000 0.749 863 L CB -0.764 41.302 42.059 0.011 0.000 0.893 863 L HN 0.303 nan 8.230 nan 0.000 0.432 864 D N -0.566 119.924 120.400 0.151 0.000 2.117 864 D HA -0.171 4.468 4.640 -0.002 0.000 0.197 864 D C 2.363 178.796 176.300 0.220 0.000 0.987 864 D CA 1.651 55.803 54.000 0.254 0.000 0.829 864 D CB -0.174 40.867 40.800 0.401 0.000 0.961 864 D HN 0.333 nan 8.370 nan 0.000 0.460 865 S N -0.156 115.628 115.700 0.140 0.000 2.465 865 S HA -0.112 4.357 4.470 -0.002 0.000 0.241 865 S C 2.064 176.729 174.600 0.109 0.000 1.000 865 S CA 0.702 58.973 58.200 0.119 0.000 0.964 865 S CB -0.434 62.812 63.200 0.076 0.000 0.763 865 S HN 0.089 nan 8.310 nan 0.000 0.512 866 V N 1.612 121.577 119.914 0.085 0.000 2.453 866 V HA -0.110 4.009 4.120 -0.002 0.000 0.247 866 V C 2.946 179.059 176.094 0.032 0.000 1.048 866 V CA 1.566 63.906 62.300 0.066 0.000 1.049 866 V CB -0.732 31.103 31.823 0.019 0.000 0.672 866 V HN 0.464 nan 8.190 nan 0.000 0.457 867 Q N -0.256 119.558 119.800 0.024 0.000 2.061 867 Q HA -0.163 4.176 4.340 -0.002 0.000 0.204 867 Q C 0.294 176.346 176.000 0.088 0.000 0.984 867 Q CA 1.992 57.797 55.803 0.003 0.000 0.846 867 Q CB -1.999 26.644 28.738 -0.159 0.000 0.902 867 Q HN 0.512 nan 8.270 nan 0.000 0.421 868 P HA -0.074 nan 4.420 nan 0.000 0.218 868 P C 1.396 178.739 177.300 0.072 0.000 1.149 868 P CA 0.966 64.144 63.100 0.130 0.000 0.817 868 P CB -0.104 31.673 31.700 0.129 0.000 0.785 869 I N -0.657 119.943 120.570 0.050 0.000 2.202 869 I HA -0.214 3.955 4.170 -0.002 0.000 0.242 869 I C 2.321 178.410 176.117 -0.046 0.000 1.091 869 I CA 1.381 62.690 61.300 0.015 0.000 1.368 869 I CB -0.880 37.133 38.000 0.022 0.000 1.058 869 I HN -0.092 nan 8.210 nan 0.000 0.410 870 A N 0.899 123.664 122.820 -0.092 0.000 1.940 870 A HA -0.269 4.050 4.320 -0.002 0.000 0.219 870 A C 2.324 179.712 177.584 -0.327 0.000 1.176 870 A CA 1.957 53.824 52.037 -0.284 0.000 0.631 870 A CB -0.541 18.293 19.000 -0.276 0.000 0.814 870 A HN 0.294 nan 8.150 nan 0.000 0.446 871 R N 0.529 121.005 120.500 -0.040 0.000 2.081 871 R HA -0.118 4.221 4.340 -0.002 0.000 0.235 871 R C 1.840 178.198 176.300 0.097 0.000 1.131 871 R CA 2.173 58.340 56.100 0.113 0.000 0.960 871 R CB -0.693 29.682 30.300 0.126 0.000 0.856 871 R HN 0.691 nan 8.270 nan 0.000 0.436 872 E N -0.081 120.156 120.200 0.060 0.000 2.110 872 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 872 E C 1.976 178.650 176.600 0.124 0.000 0.988 872 E CA 1.399 57.857 56.400 0.097 0.000 0.804 872 E CB -0.132 29.611 29.700 0.072 0.000 0.745 872 E HN 0.341 nan 8.360 nan 0.000 0.458 873 L N 0.431 121.667 121.223 0.021 0.000 2.156 873 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 873 L C 2.438 179.390 176.870 0.136 0.000 1.095 873 L CA 0.687 55.550 54.840 0.037 0.000 0.770 873 L CB -0.445 41.552 42.059 -0.103 0.000 0.914 873 L HN 0.181 nan 8.230 nan 0.000 0.439 874 H N -0.458 118.671 119.070 0.099 0.000 2.321 874 H HA -0.200 4.355 4.556 -0.002 0.000 0.300 874 H C 2.226 177.678 175.328 0.207 0.000 1.087 874 H CA 1.662 57.777 56.048 0.111 0.000 1.319 874 H CB -0.072 29.705 29.762 0.025 0.000 1.379 874 H HN 0.260 nan 8.280 nan 0.000 0.501 875 Q N 0.252 120.245 119.800 0.322 0.000 2.050 875 Q HA -0.129 4.210 4.340 -0.002 0.000 0.202 875 Q C 2.260 178.471 176.000 0.351 0.000 0.980 875 Q CA 1.359 57.338 55.803 0.293 0.000 0.840 875 Q CB -0.648 28.221 28.738 0.219 0.000 0.898 875 Q HN 0.346 nan 8.270 nan 0.000 0.424 876 F N -0.115 119.959 119.950 0.205 0.000 2.102 876 F HA -0.182 4.344 4.527 -0.001 0.000 0.298 876 F C 2.346 178.294 175.800 0.246 0.000 1.105 876 F CA 2.013 60.133 58.000 0.199 0.000 1.239 876 F CB -0.753 38.343 39.000 0.159 0.000 0.991 876 F HN 0.137 nan 8.300 nan 0.000 0.474 877 T N -0.420 114.441 114.554 0.512 0.000 2.867 877 T HA -0.206 4.143 4.350 -0.002 0.000 0.268 877 T C 1.801 176.698 174.700 0.330 0.000 1.057 877 T CA 1.401 63.791 62.100 0.484 0.000 1.136 877 T CB -0.671 68.528 68.868 0.552 0.000 0.874 877 T HN 0.339 nan 8.240 nan 0.000 0.466 878 F N 2.105 122.161 119.950 0.177 0.000 2.084 878 F HA -0.030 4.496 4.527 -0.002 0.000 0.296 878 F C 1.979 177.788 175.800 0.015 0.000 1.111 878 F CA 1.659 59.706 58.000 0.078 0.000 1.224 878 F CB -0.448 38.601 39.000 0.081 0.000 0.991 878 F HN 0.111 nan 8.300 nan 0.000 0.471 879 D N 0.531 120.903 120.400 -0.047 0.000 2.144 879 D HA -0.167 4.472 4.640 -0.002 0.000 0.199 879 D C 2.248 178.415 176.300 -0.223 0.000 0.984 879 D CA 1.294 55.178 54.000 -0.193 0.000 0.834 879 D CB -0.583 40.173 40.800 -0.074 0.000 0.955 879 D HN 0.335 nan 8.370 nan 0.000 0.465 880 L N 0.629 121.766 121.223 -0.143 0.000 2.056 880 L HA -0.074 4.265 4.340 -0.002 0.000 0.207 880 L C 2.070 178.954 176.870 0.023 0.000 1.078 880 L CA 1.168 56.008 54.840 0.001 0.000 0.749 880 L CB -0.675 41.486 42.059 0.170 0.000 0.901 880 L HN -0.014 nan 8.230 nan 0.000 0.433 881 L N -0.613 120.480 121.223 -0.218 0.000 2.046 881 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 881 L C 2.313 178.975 176.870 -0.348 0.000 1.077 881 L CA 1.689 56.147 54.840 -0.637 0.000 0.747 881 L CB -0.646 40.902 42.059 -0.852 0.000 0.896 881 L HN 0.225 nan 8.230 nan 0.000 0.432 882 I N 0.532 120.874 120.570 -0.380 0.000 2.361 882 I HA -0.250 3.919 4.170 -0.002 0.000 0.251 882 I C 2.014 178.124 176.117 -0.011 0.000 1.133 882 I CA 1.715 62.858 61.300 -0.261 0.000 1.413 882 I CB -1.195 36.565 38.000 -0.399 0.000 1.073 882 I HN 0.561 nan 8.210 nan 0.000 0.424 883 K N 0.273 120.636 120.400 -0.061 0.000 2.455 883 K HA 0.171 4.490 4.320 -0.002 0.000 0.206 883 K C 1.541 178.045 176.600 -0.161 0.000 1.027 883 K CA 0.401 56.607 56.287 -0.136 0.000 1.113 883 K CB 0.079 32.494 32.500 -0.141 0.000 0.850 883 K HN 0.106 nan 8.250 nan 0.000 0.503 884 S N 1.913 117.645 115.700 0.054 0.000 2.387 884 S HA -0.268 4.201 4.470 -0.002 0.000 0.230 884 S C 2.044 176.702 174.600 0.097 0.000 1.035 884 S CA 1.349 59.642 58.200 0.156 0.000 1.014 884 S CB -0.990 62.391 63.200 0.302 0.000 0.836 884 S HN 0.678 nan 8.310 nan 0.000 0.466 885 H N 0.682 119.777 119.070 0.042 0.000 2.457 885 H HA 0.141 4.696 4.556 -0.002 0.000 0.294 885 H C 1.693 177.041 175.328 0.034 0.000 1.064 885 H CA 1.249 57.317 56.048 0.033 0.000 1.330 885 H CB -0.594 29.174 29.762 0.009 0.000 1.395 885 H HN 0.371 nan 8.280 nan 0.000 0.541 886 M N 1.410 120.695 119.600 -0.524 0.000 2.514 886 M HA 0.045 4.524 4.480 -0.002 0.000 0.258 886 M C 1.709 177.947 176.300 -0.104 0.000 1.119 886 M CA 0.485 55.607 55.300 -0.297 0.000 1.111 886 M CB 0.064 32.434 32.600 -0.384 0.000 1.390 886 M HN 0.315 nan 8.290 nan 0.000 0.475 887 V N -3.997 115.892 119.914 -0.041 0.000 3.427 887 V HA 0.325 4.444 4.120 -0.002 0.000 0.305 887 V C 0.646 176.797 176.094 0.096 0.000 1.412 887 V CA -0.111 62.237 62.300 0.081 0.000 1.086 887 V CB -0.227 31.730 31.823 0.224 0.000 0.964 887 V HN 0.399 nan 8.190 nan 0.000 0.439 888 S N -0.534 115.198 115.700 0.053 0.000 3.698 888 S HA -0.136 4.333 4.470 -0.002 0.000 0.338 888 S C 0.191 174.802 174.600 0.020 0.000 1.089 888 S CA 0.801 59.027 58.200 0.044 0.000 0.991 888 S CB -1.792 61.432 63.200 0.039 0.000 0.909 888 S HN 0.737 nan 8.310 nan 0.000 0.485 889 V N 2.235 122.167 119.914 0.030 0.000 2.394 889 V HA 0.322 4.441 4.120 -0.002 0.000 0.282 889 V C 0.315 176.426 176.094 0.028 0.000 1.031 889 V CA -0.751 61.523 62.300 -0.043 0.000 0.881 889 V CB 1.587 33.358 31.823 -0.088 0.000 0.982 889 V HN 0.303 nan 8.190 nan 0.000 0.451 890 D N 4.201 124.566 120.400 -0.058 0.000 2.210 890 D HA 0.415 5.054 4.640 -0.002 0.000 0.249 890 D C -0.813 175.428 176.300 -0.098 0.000 1.078 890 D CA 0.112 54.113 54.000 0.001 0.000 0.875 890 D CB 1.795 42.584 40.800 -0.018 0.000 1.175 890 D HN 0.264 nan 8.370 nan 0.000 0.440 891 F N 1.748 121.692 119.950 -0.011 0.000 2.449 891 F HA 0.306 4.832 4.527 -0.001 0.000 0.342 891 F C -1.806 173.983 175.800 -0.017 0.000 1.127 891 F CA -1.838 56.156 58.000 -0.011 0.000 0.975 891 F CB 1.627 40.628 39.000 0.002 0.000 1.146 891 F HN 0.014 nan 8.300 nan 0.000 0.444 892 P HA 0.113 nan 4.420 nan 0.000 0.271 892 P C 0.764 178.105 177.300 0.069 0.000 1.233 892 P CA -0.171 62.961 63.100 0.054 0.000 0.789 892 P CB 0.791 32.492 31.700 0.002 0.000 0.951 893 E N 0.104 120.324 120.200 0.033 0.000 2.033 893 E HA -0.229 4.120 4.350 -0.002 0.000 0.199 893 E C 1.759 178.363 176.600 0.007 0.000 1.011 893 E CA 1.669 58.081 56.400 0.021 0.000 0.815 893 E CB -0.257 29.447 29.700 0.007 0.000 0.755 893 E HN 0.454 nan 8.360 nan 0.000 0.451 894 M N -0.276 119.314 119.600 -0.017 0.000 2.159 894 M HA -0.176 4.303 4.480 -0.002 0.000 0.263 894 M C 2.398 178.659 176.300 -0.066 0.000 1.063 894 M CA 1.073 56.345 55.300 -0.047 0.000 1.110 894 M CB -0.169 32.385 32.600 -0.077 0.000 1.374 894 M HN 0.181 nan 8.290 nan 0.000 0.411 895 M N 0.047 119.616 119.600 -0.052 0.000 2.067 895 M HA -0.140 4.339 4.480 -0.002 0.000 0.260 895 M C 2.538 178.887 176.300 0.082 0.000 1.069 895 M CA 1.929 57.212 55.300 -0.028 0.000 1.117 895 M CB -1.341 31.299 32.600 0.066 0.000 1.334 895 M HN 0.337 nan 8.290 nan 0.000 0.407 896 A N -0.236 122.645 122.820 0.102 0.000 1.908 896 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 896 A C 2.102 179.686 177.584 -0.001 0.000 1.181 896 A CA 1.869 53.909 52.037 0.005 0.000 0.627 896 A CB -0.763 18.238 19.000 0.001 0.000 0.818 896 A HN 0.568 nan 8.150 nan 0.000 0.445 897 E N -0.481 119.726 120.200 0.011 0.000 2.012 897 E HA -0.185 4.164 4.350 -0.002 0.000 0.197 897 E C 1.911 178.537 176.600 0.043 0.000 1.007 897 E CA 1.552 57.961 56.400 0.015 0.000 0.816 897 E CB -0.269 29.432 29.700 0.002 0.000 0.762 897 E HN 0.696 nan 8.360 nan 0.000 0.451 898 I N 0.807 121.403 120.570 0.043 0.000 2.361 898 I HA -0.248 3.921 4.170 -0.002 0.000 0.251 898 I C 2.222 178.465 176.117 0.210 0.000 1.133 898 I CA 0.846 62.209 61.300 0.106 0.000 1.413 898 I CB -0.120 37.912 38.000 0.053 0.000 1.073 898 I HN 0.149 nan 8.210 nan 0.000 0.424 899 I N 0.227 120.923 120.570 0.209 0.000 2.617 899 I HA -0.188 3.981 4.170 -0.002 0.000 0.256 899 I C 2.490 178.741 176.117 0.224 0.000 1.167 899 I CA 1.288 62.756 61.300 0.279 0.000 1.469 899 I CB -0.195 37.967 38.000 0.270 0.000 1.098 899 I HN 0.284 nan 8.210 nan 0.000 0.436 900 S N -0.639 115.142 115.700 0.134 0.000 2.503 900 S HA 0.066 4.535 4.470 -0.002 0.000 0.217 900 S C 1.638 176.313 174.600 0.125 0.000 0.999 900 S CA 0.146 58.425 58.200 0.133 0.000 0.914 900 S CB 0.057 63.283 63.200 0.043 0.000 0.782 900 S HN 0.190 nan 8.310 nan 0.000 0.520 901 V N 0.961 120.940 119.914 0.109 0.000 2.690 901 V HA 0.117 4.236 4.120 -0.002 0.000 0.240 901 V C 2.550 178.710 176.094 0.109 0.000 1.078 901 V CA 0.757 63.112 62.300 0.091 0.000 1.102 901 V CB -0.166 31.699 31.823 0.071 0.000 0.800 901 V HN 0.357 nan 8.190 nan 0.000 0.479 902 Q N -0.387 119.503 119.800 0.150 0.000 2.304 902 Q HA 0.099 4.438 4.340 -0.002 0.000 0.204 902 Q C 2.327 178.403 176.000 0.126 0.000 0.936 902 Q CA 0.882 56.806 55.803 0.202 0.000 0.878 902 Q CB -0.225 28.684 28.738 0.285 0.000 0.983 902 Q HN 0.472 nan 8.270 nan 0.000 0.516 903 V N 2.270 122.256 119.914 0.120 0.000 2.392 903 V HA -0.188 3.931 4.120 -0.002 0.000 0.249 903 V C -0.761 175.258 176.094 -0.126 0.000 1.059 903 V CA 1.966 64.258 62.300 -0.013 0.000 1.051 903 V CB -1.586 30.325 31.823 0.147 0.000 0.658 903 V HN 0.200 nan 8.190 nan 0.000 0.455 904 P HA -0.110 nan 4.420 nan 0.000 0.220 904 P C 1.522 178.714 177.300 -0.181 0.000 1.148 904 P CA 1.184 64.131 63.100 -0.256 0.000 0.803 904 P CB -0.049 31.555 31.700 -0.159 0.000 0.782 905 K N -0.772 119.563 120.400 -0.109 0.000 2.148 905 K HA -0.031 4.288 4.320 -0.002 0.000 0.204 905 K C 1.937 178.433 176.600 -0.173 0.000 1.050 905 K CA 1.046 57.265 56.287 -0.114 0.000 0.942 905 K CB -0.411 32.047 32.500 -0.070 0.000 0.724 905 K HN 0.223 nan 8.250 nan 0.000 0.446 906 I N 0.967 121.412 120.570 -0.208 0.000 2.277 906 I HA -0.226 3.943 4.170 -0.002 0.000 0.243 906 I C 2.056 178.068 176.117 -0.176 0.000 1.094 906 I CA 1.005 62.165 61.300 -0.234 0.000 1.393 906 I CB -0.167 37.627 38.000 -0.344 0.000 1.078 906 I HN 0.067 nan 8.210 nan 0.000 0.417 907 L N 0.439 121.545 121.223 -0.195 0.000 2.201 907 L HA -0.134 4.205 4.340 -0.002 0.000 0.212 907 L C 2.402 179.185 176.870 -0.145 0.000 1.105 907 L CA 1.324 56.062 54.840 -0.170 0.000 0.775 907 L CB -0.553 41.342 42.059 -0.273 0.000 0.913 907 L HN 0.350 nan 8.230 nan 0.000 0.440 908 S N -1.144 114.466 115.700 -0.149 0.000 2.575 908 S HA 0.215 4.684 4.470 -0.002 0.000 0.215 908 S C 1.480 176.027 174.600 -0.087 0.000 0.966 908 S CA 0.297 58.430 58.200 -0.111 0.000 0.911 908 S CB 0.583 63.719 63.200 -0.107 0.000 0.780 908 S HN 0.506 nan 8.310 nan 0.000 0.514 909 G N 1.614 110.357 108.800 -0.095 0.000 2.159 909 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.256 909 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.256 909 G C 0.716 175.559 174.900 -0.095 0.000 0.977 909 G CA 0.472 45.523 45.100 -0.082 0.000 0.652 909 G HN 0.552 nan 8.290 nan 0.000 0.531 910 K N -0.833 119.498 120.400 -0.115 0.000 2.296 910 K HA 0.335 4.654 4.320 -0.002 0.000 0.200 910 K C 0.658 177.152 176.600 -0.176 0.000 1.048 910 K CA 1.012 57.227 56.287 -0.120 0.000 0.966 910 K CB 0.594 33.033 32.500 -0.102 0.000 0.754 910 K HN 0.307 nan 8.250 nan 0.000 0.466 911 V N 1.830 121.605 119.914 -0.233 0.000 2.531 911 V HA 0.271 4.390 4.120 -0.002 0.000 0.301 911 V C -0.716 175.222 176.094 -0.260 0.000 1.034 911 V CA -0.898 61.190 62.300 -0.355 0.000 0.865 911 V CB 1.798 33.240 31.823 -0.635 0.000 0.995 911 V HN 0.047 nan 8.190 nan 0.000 0.424 912 K N 4.798 125.068 120.400 -0.217 0.000 2.435 912 K HA 0.623 4.942 4.320 -0.002 0.000 0.251 912 K C -2.904 173.612 176.600 -0.140 0.000 0.954 912 K CA -1.957 54.251 56.287 -0.133 0.000 0.820 912 K CB 2.808 35.269 32.500 -0.066 0.000 1.292 912 K HN 0.325 nan 8.250 nan 0.000 0.436 913 P HA 0.191 nan 4.420 nan 0.000 0.274 913 P C -0.730 176.419 177.300 -0.251 0.000 1.237 913 P CA -0.226 62.723 63.100 -0.253 0.000 0.793 913 P CB 0.534 31.963 31.700 -0.452 0.000 0.977 914 I N 2.462 122.876 120.570 -0.261 0.000 2.307 914 I HA 0.243 4.412 4.170 -0.002 0.000 0.289 914 I C -0.209 175.726 176.117 -0.303 0.000 1.021 914 I CA -0.499 60.686 61.300 -0.193 0.000 1.224 914 I CB 0.131 38.051 38.000 -0.132 0.000 1.376 914 I HN 0.298 nan 8.210 nan 0.000 0.470 915 Y N 4.850 125.085 120.300 -0.108 0.000 2.320 915 Y HA 0.242 4.791 4.550 -0.002 0.000 0.324 915 Y C 0.739 176.555 175.900 -0.140 0.000 1.190 915 Y CA -0.171 57.887 58.100 -0.070 0.000 1.215 915 Y CB 1.139 39.608 38.460 0.014 0.000 1.221 915 Y HN 0.429 nan 8.280 nan 0.000 0.486 916 F N -0.279 119.732 119.950 0.102 0.000 2.149 916 F HA -0.070 4.456 4.527 -0.002 0.000 0.294 916 F C 1.141 176.812 175.800 -0.215 0.000 1.095 916 F CA 1.023 58.956 58.000 -0.112 0.000 1.276 916 F CB 0.113 38.942 39.000 -0.285 0.000 1.023 916 F HN 0.462 nan 8.300 nan 0.000 0.480 917 H N -0.965 118.288 119.070 0.305 0.000 2.525 917 H HA 0.299 4.854 4.556 -0.002 0.000 0.340 917 H C 0.232 175.613 175.328 0.088 0.000 1.168 917 H CA -0.554 55.599 56.048 0.175 0.000 1.247 917 H CB 0.936 30.768 29.762 0.117 0.000 1.568 917 H HN -0.098 nan 8.280 nan 0.000 0.536 918 T N 0.000 114.662 114.554 0.181 0.000 3.816 918 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 918 T CA 0.000 62.134 62.100 0.056 0.000 1.349 918 T CB 0.000 68.904 68.868 0.060 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658