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 2pix_1_A DATA FIRST_RESID 671 DATA SEQUENCE PIFLNVLEAI EPGVVCAGHD NNQPDSFAAL LSSLNELGER QLVHVVKWAK DATA SEQUENCE ALPGFRNLHV DDQMAVIQYS WMGLMVFAMG WRSFTNVNSR MLYFAPDLVF DATA SEQUENCE NEYRMHKSRM YSQCVRMRHL SQEFGWLQIT PQEFLCMKAL LLFSIIPVDG DATA SEQUENCE LKNQKFFDEL RMNYIKELDR IIACKRKNPT SCSRRFYQLT KLLDSVQPIA DATA SEQUENCE RELHQFTFDL LIKSHMVSVD FPEMMAEIIS VQVPKILSGK VKPIYFHT 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 671 P HA 0.000 nan 4.420 nan 0.000 0.216 671 P C 0.000 177.339 177.300 0.064 0.000 1.155 671 P CA 0.000 63.135 63.100 0.058 0.000 0.800 671 P CB 0.000 31.740 31.700 0.067 0.000 0.726 672 I N -0.486 120.122 120.570 0.064 0.000 2.127 672 I HA -0.187 3.822 4.170 -0.268 0.000 0.241 672 I C 2.377 178.540 176.117 0.077 0.000 1.075 672 I CA 1.557 62.891 61.300 0.058 0.000 1.334 672 I CB -1.315 36.717 38.000 0.053 0.000 1.040 672 I HN 0.415 nan 8.210 nan 0.000 0.405 673 F N 1.576 121.501 119.950 -0.043 0.000 2.063 673 F HA -0.287 4.078 4.527 -0.269 0.000 0.298 673 F C 2.358 178.142 175.800 -0.027 0.000 1.109 673 F CA 1.741 59.704 58.000 -0.062 0.000 1.212 673 F CB -0.528 38.409 39.000 -0.106 0.000 0.973 673 F HN -0.048 nan 8.300 nan 0.000 0.480 674 L N 0.867 122.083 121.223 -0.011 0.000 2.046 674 L HA -0.258 3.921 4.340 -0.268 0.000 0.208 674 L C 2.261 179.068 176.870 -0.104 0.000 1.077 674 L CA 1.666 56.452 54.840 -0.090 0.000 0.747 674 L CB -1.300 40.785 42.059 0.043 0.000 0.896 674 L HN 0.182 nan 8.230 nan 0.000 0.432 675 N N -0.626 118.045 118.700 -0.050 0.000 2.104 675 N HA -0.160 4.419 4.740 -0.268 0.000 0.190 675 N C 1.900 177.374 175.510 -0.060 0.000 1.024 675 N CA 1.668 54.698 53.050 -0.034 0.000 0.853 675 N CB -0.528 37.953 38.487 -0.009 0.000 1.008 675 N HN 0.199 nan 8.380 nan 0.000 0.424 676 V N 2.352 122.205 119.914 -0.102 0.000 2.233 676 V HA -0.216 3.743 4.120 -0.268 0.000 0.247 676 V C 2.586 178.607 176.094 -0.123 0.000 1.050 676 V CA 1.396 63.630 62.300 -0.110 0.000 1.010 676 V CB -0.817 30.922 31.823 -0.139 0.000 0.637 676 V HN 0.224 nan 8.190 nan 0.000 0.444 677 L N -0.132 120.948 121.223 -0.240 0.000 2.013 677 L HA -0.266 3.913 4.340 -0.268 0.000 0.212 677 L C 2.651 179.511 176.870 -0.017 0.000 1.073 677 L CA 2.095 56.844 54.840 -0.152 0.000 0.753 677 L CB -0.766 41.122 42.059 -0.284 0.000 0.890 677 L HN 0.460 nan 8.230 nan 0.000 0.432 678 E N -0.250 119.929 120.200 -0.035 0.000 2.274 678 E HA -0.126 4.063 4.350 -0.268 0.000 0.194 678 E C 2.121 178.742 176.600 0.035 0.000 0.996 678 E CA 0.890 57.299 56.400 0.016 0.000 0.840 678 E CB -0.063 29.644 29.700 0.012 0.000 0.772 678 E HN 0.508 nan 8.360 nan 0.000 0.491 679 A N 1.484 124.317 122.820 0.021 0.000 2.030 679 A HA 0.015 4.174 4.320 -0.268 0.000 0.215 679 A C 2.062 179.683 177.584 0.061 0.000 1.164 679 A CA 0.296 52.352 52.037 0.033 0.000 0.697 679 A CB -0.360 18.649 19.000 0.014 0.000 0.827 679 A HN 0.340 nan 8.150 nan 0.000 0.457 680 I N -2.833 117.788 120.570 0.085 0.000 3.904 680 I HA 0.317 4.326 4.170 -0.268 0.000 0.333 680 I C 0.242 176.541 176.117 0.303 0.000 1.361 680 I CA -0.317 61.075 61.300 0.154 0.000 1.116 680 I CB 0.061 38.112 38.000 0.085 0.000 1.028 680 I HN 0.008 nan 8.210 nan 0.000 0.398 681 E N 3.776 124.099 120.200 0.205 0.000 2.265 681 E HA 0.301 4.490 4.350 -0.268 0.000 0.272 681 E C -2.090 174.568 176.600 0.097 0.000 1.067 681 E CA -1.880 54.609 56.400 0.148 0.000 0.900 681 E CB 0.328 30.085 29.700 0.095 0.000 1.017 681 E HN 0.233 nan 8.360 nan 0.000 0.431 682 P HA 0.105 nan 4.420 nan 0.000 0.267 682 P C -0.156 177.146 177.300 0.003 0.000 1.201 682 P CA 0.117 63.240 63.100 0.038 0.000 0.775 682 P CB 0.808 32.474 31.700 -0.057 0.000 0.854 683 G N 0.441 109.243 108.800 0.002 0.000 2.568 683 G HA2 0.421 4.220 3.960 -0.268 0.000 0.293 683 G HA3 0.421 4.220 3.960 -0.268 0.000 0.293 683 G C -0.541 174.320 174.900 -0.066 0.000 1.347 683 G CA -0.718 44.376 45.100 -0.010 0.000 1.039 683 G HN 0.407 nan 8.290 nan 0.000 0.523 684 V N -0.714 119.182 119.914 -0.031 0.000 2.814 684 V HA 0.209 4.168 4.120 -0.268 0.000 0.307 684 V C 0.110 176.167 176.094 -0.063 0.000 1.089 684 V CA 0.251 62.536 62.300 -0.024 0.000 1.212 684 V CB 0.941 32.770 31.823 0.011 0.000 0.912 684 V HN 0.392 nan 8.190 nan 0.000 0.497 685 V N 3.960 123.839 119.914 -0.058 0.000 2.532 685 V HA 0.267 4.226 4.120 -0.268 0.000 0.294 685 V C -0.134 175.954 176.094 -0.010 0.000 1.036 685 V CA -0.627 61.626 62.300 -0.079 0.000 0.876 685 V CB 1.548 33.250 31.823 -0.202 0.000 1.012 685 V HN 1.041 nan 8.190 nan 0.000 0.432 686 C N 2.879 122.186 119.300 0.011 0.000 2.534 686 C HA 0.597 4.896 4.460 -0.268 0.000 0.385 686 C C 1.778 176.781 174.990 0.021 0.000 1.264 686 C CA 0.307 59.337 59.018 0.021 0.000 2.342 686 C CB 1.089 28.845 27.740 0.028 0.000 2.564 686 C HN 1.018 nan 8.230 nan 0.000 0.603 687 A N 0.908 123.742 122.820 0.025 0.000 2.147 687 A HA 0.463 4.622 4.320 -0.268 0.000 0.211 687 A C 1.631 179.238 177.584 0.039 0.000 1.160 687 A CA 0.900 52.950 52.037 0.022 0.000 0.781 687 A CB -0.718 18.289 19.000 0.012 0.000 0.842 687 A HN 2.131 nan 8.150 nan 0.000 0.475 688 G N -0.577 108.253 108.800 0.050 0.000 2.182 688 G HA2 -0.278 3.521 3.960 -0.268 0.000 0.248 688 G HA3 -0.278 3.521 3.960 -0.268 0.000 0.248 688 G C -0.029 174.906 174.900 0.057 0.000 1.042 688 G CA 0.464 45.588 45.100 0.040 0.000 0.775 688 G HN 1.037 nan 8.290 nan 0.000 0.501 689 H N 0.504 119.569 119.070 -0.008 0.000 2.646 689 H HA 0.497 4.893 4.556 -0.267 0.000 0.325 689 H C 0.074 175.401 175.328 -0.002 0.000 1.075 689 H CA -0.054 55.991 56.048 -0.005 0.000 1.421 689 H CB 1.167 30.934 29.762 0.009 0.000 1.461 689 H HN 0.127 nan 8.280 nan 0.000 0.525 690 D N 3.567 123.616 120.400 -0.584 0.000 2.422 690 D HA 0.003 4.483 4.640 -0.268 0.000 0.227 690 D C 0.066 176.079 176.300 -0.478 0.000 1.190 690 D CA -0.191 53.574 54.000 -0.391 0.000 0.905 690 D CB 0.013 40.660 40.800 -0.256 0.000 1.034 690 D HN 0.569 nan 8.370 nan 0.000 0.507 691 N N 3.137 121.724 118.700 -0.189 0.000 2.571 691 N HA -0.107 4.472 4.740 -0.268 0.000 0.189 691 N C 0.602 176.101 175.510 -0.019 0.000 1.154 691 N CA 0.248 53.292 53.050 -0.010 0.000 0.907 691 N CB 0.098 38.635 38.487 0.084 0.000 0.977 691 N HN 0.444 nan 8.380 nan 0.000 0.449 692 N N 0.528 119.194 118.700 -0.058 0.000 2.409 692 N HA -0.008 4.571 4.740 -0.268 0.000 0.179 692 N C 0.098 175.593 175.510 -0.026 0.000 1.032 692 N CA 0.562 53.593 53.050 -0.032 0.000 0.898 692 N CB 0.294 38.759 38.487 -0.036 0.000 0.971 692 N HN 0.298 nan 8.380 nan 0.000 0.441 693 Q N 0.422 120.194 119.800 -0.046 0.000 2.241 693 Q HA 0.327 4.507 4.340 -0.268 0.000 0.254 693 Q C -2.314 173.701 176.000 0.025 0.000 0.917 693 Q CA -1.974 53.818 55.803 -0.019 0.000 0.919 693 Q CB 1.162 29.875 28.738 -0.042 0.000 1.237 693 Q HN 0.071 nan 8.270 nan 0.000 0.434 694 P HA -0.100 nan 4.420 nan 0.000 0.267 694 P C -1.016 176.350 177.300 0.109 0.000 1.201 694 P CA 0.105 63.251 63.100 0.077 0.000 0.775 694 P CB 0.485 32.225 31.700 0.067 0.000 0.854 695 D N 0.473 120.963 120.400 0.149 0.000 2.424 695 D HA 0.228 4.707 4.640 -0.268 0.000 0.244 695 D C 0.135 176.504 176.300 0.115 0.000 1.134 695 D CA 0.717 54.800 54.000 0.139 0.000 0.881 695 D CB 0.259 41.146 40.800 0.146 0.000 1.191 695 D HN 0.340 nan 8.370 nan 0.000 0.445 696 S N 1.300 117.057 115.700 0.095 0.000 2.543 696 S HA 0.180 4.490 4.470 -0.268 0.000 0.271 696 S C 0.530 175.205 174.600 0.126 0.000 1.148 696 S CA -0.886 57.380 58.200 0.111 0.000 0.914 696 S CB 0.907 64.168 63.200 0.102 0.000 1.096 696 S HN 0.268 nan 8.310 nan 0.000 0.471 697 F N 3.608 123.566 119.950 0.013 0.000 2.063 697 F HA -0.206 4.159 4.527 -0.269 0.000 0.297 697 F C 2.430 178.260 175.800 0.050 0.000 1.099 697 F CA 2.841 60.858 58.000 0.028 0.000 1.220 697 F CB -1.012 38.008 39.000 0.034 0.000 0.972 697 F HN 0.904 nan 8.300 nan 0.000 0.487 698 A N 0.391 123.189 122.820 -0.037 0.000 1.859 698 A HA -0.176 3.983 4.320 -0.268 0.000 0.217 698 A C 2.491 179.995 177.584 -0.133 0.000 1.198 698 A CA 2.845 54.800 52.037 -0.136 0.000 0.629 698 A CB -1.772 17.239 19.000 0.017 0.000 0.830 698 A HN 0.669 nan 8.150 nan 0.000 0.446 699 A N -0.539 122.267 122.820 -0.024 0.000 1.908 699 A HA -0.069 4.090 4.320 -0.268 0.000 0.218 699 A C 2.226 179.839 177.584 0.049 0.000 1.181 699 A CA 1.629 53.689 52.037 0.038 0.000 0.627 699 A CB -0.646 18.419 19.000 0.109 0.000 0.818 699 A HN 0.501 nan 8.150 nan 0.000 0.445 700 L N -0.805 120.415 121.223 -0.006 0.000 1.994 700 L HA -0.154 4.025 4.340 -0.268 0.000 0.208 700 L C 2.519 179.342 176.870 -0.079 0.000 1.071 700 L CA 0.870 55.692 54.840 -0.029 0.000 0.745 700 L CB -0.582 41.466 42.059 -0.018 0.000 0.892 700 L HN 0.307 nan 8.230 nan 0.000 0.431 701 L N -0.617 120.469 121.223 -0.229 0.000 2.141 701 L HA -0.127 4.052 4.340 -0.268 0.000 0.209 701 L C 2.670 179.365 176.870 -0.291 0.000 1.094 701 L CA 1.414 56.081 54.840 -0.289 0.000 0.763 701 L CB -1.008 40.748 42.059 -0.505 0.000 0.908 701 L HN 0.241 nan 8.230 nan 0.000 0.437 702 S N -0.492 115.059 115.700 -0.248 0.000 2.382 702 S HA -0.124 4.185 4.470 -0.268 0.000 0.228 702 S C 2.178 176.682 174.600 -0.159 0.000 1.027 702 S CA 1.297 59.368 58.200 -0.215 0.000 0.991 702 S CB 0.074 63.198 63.200 -0.127 0.000 0.823 702 S HN 0.403 nan 8.310 nan 0.000 0.469 703 S N 1.647 117.295 115.700 -0.085 0.000 2.371 703 S HA 0.104 4.413 4.470 -0.268 0.000 0.224 703 S C 1.789 176.315 174.600 -0.123 0.000 1.029 703 S CA 0.729 58.907 58.200 -0.036 0.000 0.978 703 S CB -0.349 62.897 63.200 0.076 0.000 0.833 703 S HN 0.368 nan 8.310 nan 0.000 0.466 704 L N 1.781 122.884 121.223 -0.200 0.000 2.083 704 L HA -0.142 4.037 4.340 -0.268 0.000 0.209 704 L C 2.156 178.890 176.870 -0.226 0.000 1.083 704 L CA 0.881 55.551 54.840 -0.284 0.000 0.752 704 L CB -0.682 41.147 42.059 -0.384 0.000 0.899 704 L HN 0.278 nan 8.230 nan 0.000 0.433 705 N N -0.119 118.419 118.700 -0.269 0.000 2.142 705 N HA -0.204 4.376 4.740 -0.268 0.000 0.186 705 N C 1.838 177.231 175.510 -0.194 0.000 1.023 705 N CA 1.139 54.005 53.050 -0.306 0.000 0.852 705 N CB -0.201 37.932 38.487 -0.590 0.000 0.998 705 N HN 0.260 nan 8.380 nan 0.000 0.424 706 E N 1.177 121.282 120.200 -0.159 0.000 2.110 706 E HA -0.094 4.095 4.350 -0.268 0.000 0.193 706 E C 1.843 178.405 176.600 -0.062 0.000 0.988 706 E CA 0.508 56.852 56.400 -0.092 0.000 0.804 706 E CB -0.410 29.252 29.700 -0.064 0.000 0.745 706 E HN 0.232 nan 8.360 nan 0.000 0.458 707 L N -0.220 120.961 121.223 -0.071 0.000 2.093 707 L HA 0.096 4.275 4.340 -0.268 0.000 0.208 707 L C 2.121 178.976 176.870 -0.025 0.000 1.085 707 L CA 2.236 57.050 54.840 -0.043 0.000 0.755 707 L CB -0.949 41.069 42.059 -0.068 0.000 0.904 707 L HN 0.221 nan 8.230 nan 0.000 0.435 708 G N -1.019 107.754 108.800 -0.045 0.000 2.421 708 G HA2 -0.340 3.459 3.960 -0.268 0.000 0.216 708 G HA3 -0.340 3.459 3.960 -0.268 0.000 0.216 708 G C 1.463 176.336 174.900 -0.045 0.000 1.171 708 G CA 0.831 45.925 45.100 -0.010 0.000 0.775 708 G HN 0.491 nan 8.290 nan 0.000 0.543 709 E N 0.527 120.683 120.200 -0.073 0.000 2.058 709 E HA -0.128 4.061 4.350 -0.268 0.000 0.194 709 E C 2.616 179.207 176.600 -0.015 0.000 0.997 709 E CA 1.189 57.546 56.400 -0.071 0.000 0.801 709 E CB -0.148 29.514 29.700 -0.064 0.000 0.746 709 E HN 0.438 nan 8.360 nan 0.000 0.450 710 R N -0.209 120.302 120.500 0.018 0.000 2.066 710 R HA -0.076 4.103 4.340 -0.268 0.000 0.232 710 R C 2.556 178.963 176.300 0.177 0.000 1.131 710 R CA 1.463 57.615 56.100 0.087 0.000 0.955 710 R CB -0.285 30.063 30.300 0.079 0.000 0.851 710 R HN 0.305 nan 8.270 nan 0.000 0.432 711 Q N 0.466 120.331 119.800 0.108 0.000 2.291 711 Q HA -0.130 4.049 4.340 -0.268 0.000 0.206 711 Q C 2.050 178.133 176.000 0.139 0.000 0.976 711 Q CA 0.837 56.709 55.803 0.114 0.000 0.875 711 Q CB -0.027 28.753 28.738 0.071 0.000 0.927 711 Q HN 0.194 nan 8.270 nan 0.000 0.450 712 L N -0.139 121.134 121.223 0.083 0.000 2.156 712 L HA -0.084 4.096 4.340 -0.268 0.000 0.208 712 L C 2.113 179.017 176.870 0.057 0.000 1.095 712 L CA 1.064 55.930 54.840 0.044 0.000 0.770 712 L CB -0.391 41.621 42.059 -0.078 0.000 0.914 712 L HN -0.094 nan 8.230 nan 0.000 0.439 713 V N -0.660 119.284 119.914 0.051 0.000 2.407 713 V HA -0.314 3.645 4.120 -0.268 0.000 0.248 713 V C 2.362 178.437 176.094 -0.033 0.000 1.055 713 V CA 1.973 64.263 62.300 -0.016 0.000 1.049 713 V CB -0.833 30.943 31.823 -0.079 0.000 0.662 713 V HN 0.548 nan 8.190 nan 0.000 0.455 714 H N -1.039 118.056 119.070 0.043 0.000 2.395 714 H HA -0.048 4.348 4.556 -0.267 0.000 0.299 714 H C 2.146 177.546 175.328 0.119 0.000 1.070 714 H CA 1.496 57.584 56.048 0.066 0.000 1.356 714 H CB -0.234 29.550 29.762 0.037 0.000 1.401 714 H HN 0.225 nan 8.280 nan 0.000 0.524 715 V N -0.084 119.963 119.914 0.222 0.000 2.343 715 V HA -0.218 3.741 4.120 -0.268 0.000 0.247 715 V C 2.310 178.547 176.094 0.239 0.000 1.051 715 V CA 1.343 63.794 62.300 0.252 0.000 1.036 715 V CB -0.489 31.446 31.823 0.187 0.000 0.654 715 V HN 0.261 nan 8.190 nan 0.000 0.451 716 V N -0.010 119.980 119.914 0.127 0.000 2.287 716 V HA -0.302 3.658 4.120 -0.268 0.000 0.248 716 V C 2.431 178.549 176.094 0.039 0.000 1.053 716 V CA 2.253 64.591 62.300 0.064 0.000 1.027 716 V CB -0.687 31.160 31.823 0.040 0.000 0.646 716 V HN 0.554 nan 8.190 nan 0.000 0.447 717 K N -1.313 119.123 120.400 0.061 0.000 2.057 717 K HA -0.227 3.932 4.320 -0.268 0.000 0.206 717 K C 1.955 178.593 176.600 0.063 0.000 1.050 717 K CA 1.796 58.111 56.287 0.046 0.000 0.935 717 K CB -0.360 32.160 32.500 0.034 0.000 0.715 717 K HN 0.605 nan 8.250 nan 0.000 0.439 718 W N 1.942 123.212 121.300 -0.051 0.000 2.338 718 W HA -0.245 4.254 4.660 -0.267 0.000 0.304 718 W C 2.103 178.529 176.519 -0.155 0.000 1.212 718 W CA 2.118 59.424 57.345 -0.065 0.000 1.264 718 W CB -0.336 29.102 29.460 -0.037 0.000 1.142 718 W HN 0.076 nan 8.180 nan 0.000 0.512 719 A N 0.516 123.101 122.820 -0.392 0.000 1.873 719 A HA -0.172 3.988 4.320 -0.268 0.000 0.215 719 A C 1.979 179.031 177.584 -0.886 0.000 1.186 719 A CA 1.890 53.335 52.037 -0.986 0.000 0.616 719 A CB -0.810 17.602 19.000 -0.980 0.000 0.823 719 A HN 0.333 nan 8.150 nan 0.000 0.442 720 K N -0.279 119.892 120.400 -0.382 0.000 2.211 720 K HA -0.087 4.073 4.320 -0.268 0.000 0.204 720 K C 1.733 178.327 176.600 -0.009 0.000 1.047 720 K CA 1.095 57.380 56.287 -0.004 0.000 0.935 720 K CB -0.250 32.289 32.500 0.065 0.000 0.728 720 K HN 0.451 nan 8.250 nan 0.000 0.452 721 A N 0.644 123.388 122.820 -0.127 0.000 2.251 721 A HA 0.126 4.285 4.320 -0.268 0.000 0.209 721 A C 0.572 178.074 177.584 -0.136 0.000 1.187 721 A CA -0.085 51.898 52.037 -0.090 0.000 0.823 721 A CB -0.031 18.925 19.000 -0.073 0.000 0.846 721 A HN 0.113 nan 8.150 nan 0.000 0.486 722 L N 1.069 122.157 121.223 -0.226 0.000 2.380 722 L HA 0.244 4.423 4.340 -0.268 0.000 0.273 722 L C -2.277 174.671 176.870 0.131 0.000 1.138 722 L CA -2.105 52.642 54.840 -0.153 0.000 0.832 722 L CB 1.108 42.956 42.059 -0.353 0.000 1.124 722 L HN 0.033 nan 8.230 nan 0.000 0.454 723 P HA 0.002 nan 4.420 nan 0.000 0.260 723 P C 0.672 178.147 177.300 0.292 0.000 1.185 723 P CA 0.843 64.074 63.100 0.218 0.000 0.763 723 P CB 0.607 32.434 31.700 0.213 0.000 0.776 724 G N 3.094 112.012 108.800 0.197 0.000 2.245 724 G HA2 -0.395 3.404 3.960 -0.268 0.000 0.264 724 G HA3 -0.395 3.404 3.960 -0.268 0.000 0.264 724 G C 0.887 175.914 174.900 0.212 0.000 0.985 724 G CA 0.290 45.489 45.100 0.166 0.000 0.625 724 G HN 0.503 nan 8.290 nan 0.000 0.536 725 F N 1.431 121.469 119.950 0.146 0.000 2.171 725 F HA 0.100 4.466 4.527 -0.268 0.000 0.300 725 F C 2.445 178.323 175.800 0.129 0.000 1.090 725 F CA 1.975 60.070 58.000 0.158 0.000 1.293 725 F CB -0.036 39.026 39.000 0.103 0.000 1.013 725 F HN 0.130 nan 8.300 nan 0.000 0.486 726 R N 0.951 121.549 120.500 0.163 0.000 2.357 726 R HA -0.066 4.113 4.340 -0.268 0.000 0.202 726 R C 1.593 177.901 176.300 0.014 0.000 1.047 726 R CA 0.630 56.770 56.100 0.066 0.000 1.034 726 R CB -0.884 29.479 30.300 0.106 0.000 0.875 726 R HN 0.326 nan 8.270 nan 0.000 0.473 727 N N -0.435 118.291 118.700 0.045 0.000 2.251 727 N HA -0.005 4.575 4.740 -0.268 0.000 0.181 727 N C 0.229 175.805 175.510 0.110 0.000 1.019 727 N CA 0.337 53.475 53.050 0.147 0.000 0.862 727 N CB 0.010 38.659 38.487 0.270 0.000 0.992 727 N HN 0.142 nan 8.380 nan 0.000 0.429 728 L N 1.768 123.006 121.223 0.024 0.000 2.516 728 L HA -0.074 4.105 4.340 -0.268 0.000 0.288 728 L C 1.207 178.046 176.870 -0.051 0.000 1.246 728 L CA 0.096 54.938 54.840 0.002 0.000 0.844 728 L CB 0.112 42.111 42.059 -0.100 0.000 1.106 728 L HN 0.318 nan 8.230 nan 0.000 0.509 729 H N 1.748 120.753 119.070 -0.109 0.000 2.928 729 H HA -0.054 4.341 4.556 -0.268 0.000 0.338 729 H C 0.977 176.254 175.328 -0.084 0.000 1.047 729 H CA 0.429 56.413 56.048 -0.106 0.000 1.435 729 H CB 1.369 31.073 29.762 -0.097 0.000 1.428 729 H HN 0.498 nan 8.280 nan 0.000 0.590 730 V N 5.058 124.949 119.914 -0.038 0.000 2.363 730 V HA -0.309 3.651 4.120 -0.268 0.000 0.254 730 V C 1.504 177.715 176.094 0.195 0.000 1.074 730 V CA 2.682 65.018 62.300 0.059 0.000 1.069 730 V CB -0.172 31.638 31.823 -0.023 0.000 0.659 730 V HN 0.762 nan 8.190 nan 0.000 0.455 731 D N -0.305 120.348 120.400 0.421 0.000 2.123 731 D HA -0.116 4.363 4.640 -0.268 0.000 0.200 731 D C 1.862 178.198 176.300 0.060 0.000 0.976 731 D CA 1.560 55.635 54.000 0.124 0.000 0.831 731 D CB -0.359 40.392 40.800 -0.081 0.000 0.974 731 D HN 0.535 nan 8.370 nan 0.000 0.469 732 D N 0.563 121.005 120.400 0.071 0.000 2.269 732 D HA -0.083 4.397 4.640 -0.268 0.000 0.208 732 D C 2.005 178.354 176.300 0.082 0.000 0.963 732 D CA 0.464 54.502 54.000 0.064 0.000 0.864 732 D CB -0.114 40.733 40.800 0.078 0.000 0.936 732 D HN 0.333 nan 8.370 nan 0.000 0.505 733 Q N -0.223 119.597 119.800 0.034 0.000 2.079 733 Q HA -0.053 4.126 4.340 -0.268 0.000 0.200 733 Q C 2.140 178.285 176.000 0.241 0.000 0.974 733 Q CA 0.840 56.665 55.803 0.036 0.000 0.840 733 Q CB -0.034 28.671 28.738 -0.056 0.000 0.898 733 Q HN 0.280 nan 8.270 nan 0.000 0.430 734 M N -0.388 119.290 119.600 0.131 0.000 2.288 734 M HA -0.008 4.312 4.480 -0.268 0.000 0.266 734 M C 1.912 178.213 176.300 0.001 0.000 1.072 734 M CA 1.071 56.420 55.300 0.081 0.000 1.132 734 M CB 0.069 32.693 32.600 0.039 0.000 1.386 734 M HN 0.178 nan 8.290 nan 0.000 0.432 735 A N 0.347 123.157 122.820 -0.018 0.000 1.841 735 A HA -0.128 4.032 4.320 -0.268 0.000 0.214 735 A C 2.050 179.574 177.584 -0.101 0.000 1.195 735 A CA 2.074 54.016 52.037 -0.159 0.000 0.611 735 A CB -1.514 17.491 19.000 0.009 0.000 0.835 735 A HN 0.548 nan 8.150 nan 0.000 0.443 736 V N -1.547 118.459 119.914 0.154 0.000 2.469 736 V HA -0.244 3.715 4.120 -0.268 0.000 0.251 736 V C 2.203 178.423 176.094 0.210 0.000 1.064 736 V CA 2.132 64.587 62.300 0.258 0.000 1.066 736 V CB -0.962 31.063 31.823 0.337 0.000 0.667 736 V HN 0.487 nan 8.190 nan 0.000 0.461 737 I N -0.109 120.568 120.570 0.178 0.000 2.353 737 I HA -0.160 3.849 4.170 -0.268 0.000 0.248 737 I C 2.768 179.022 176.117 0.229 0.000 1.119 737 I CA 1.465 62.876 61.300 0.184 0.000 1.417 737 I CB -0.263 37.832 38.000 0.157 0.000 1.078 737 I HN 0.342 nan 8.210 nan 0.000 0.421 738 Q N -0.708 119.140 119.800 0.079 0.000 2.444 738 Q HA -0.081 4.098 4.340 -0.268 0.000 0.206 738 Q C 1.091 177.244 176.000 0.255 0.000 0.948 738 Q CA 0.770 56.627 55.803 0.091 0.000 0.946 738 Q CB 0.338 28.955 28.738 -0.202 0.000 1.027 738 Q HN 0.511 nan 8.270 nan 0.000 0.513 739 Y N -1.532 118.944 120.300 0.293 0.000 2.535 739 Y HA 0.088 4.477 4.550 -0.268 0.000 0.266 739 Y C 1.978 177.915 175.900 0.062 0.000 1.088 739 Y CA 0.366 58.555 58.100 0.147 0.000 1.285 739 Y CB 0.540 39.040 38.460 0.067 0.000 1.166 739 Y HN 0.036 nan 8.280 nan 0.000 0.525 740 S N -0.028 115.813 115.700 0.234 0.000 2.593 740 S HA 0.007 4.316 4.470 -0.268 0.000 0.236 740 S C 1.354 175.981 174.600 0.046 0.000 0.991 740 S CA -0.626 57.619 58.200 0.076 0.000 0.963 740 S CB -1.075 62.168 63.200 0.072 0.000 0.865 740 S HN 0.554 nan 8.310 nan 0.000 0.488 741 W N 0.632 122.010 121.300 0.131 0.000 2.374 741 W HA -0.022 4.479 4.660 -0.266 0.000 0.288 741 W C 1.447 178.024 176.519 0.097 0.000 1.218 741 W CA 0.782 58.186 57.345 0.099 0.000 1.245 741 W CB -0.883 28.635 29.460 0.096 0.000 1.126 741 W HN 0.457 nan 8.180 nan 0.000 0.545 742 M N 2.724 121.873 119.600 -0.751 0.000 2.123 742 M HA 0.155 4.474 4.480 -0.268 0.000 0.263 742 M C 2.392 178.514 176.300 -0.296 0.000 1.069 742 M CA 2.789 57.656 55.300 -0.723 0.000 1.133 742 M CB -1.203 30.735 32.600 -1.102 0.000 1.356 742 M HN -0.043 nan 8.290 nan 0.000 0.415 743 G N 0.017 108.672 108.800 -0.242 0.000 2.422 743 G HA2 -0.131 3.668 3.960 -0.268 0.000 0.218 743 G HA3 -0.131 3.668 3.960 -0.268 0.000 0.218 743 G C 1.505 176.406 174.900 0.002 0.000 1.146 743 G CA 1.046 46.078 45.100 -0.114 0.000 0.769 743 G HN 0.484 nan 8.290 nan 0.000 0.547 744 L N -0.157 121.072 121.223 0.010 0.000 2.005 744 L HA -0.033 4.147 4.340 -0.268 0.000 0.207 744 L C 3.136 180.064 176.870 0.096 0.000 1.072 744 L CA 1.203 56.067 54.840 0.040 0.000 0.744 744 L CB -0.320 41.737 42.059 -0.003 0.000 0.895 744 L HN 0.211 nan 8.230 nan 0.000 0.433 745 M N -1.192 118.467 119.600 0.098 0.000 2.117 745 M HA -0.195 4.124 4.480 -0.268 0.000 0.262 745 M C 2.287 178.679 176.300 0.153 0.000 1.065 745 M CA 1.367 56.741 55.300 0.124 0.000 1.114 745 M CB -0.519 32.182 32.600 0.168 0.000 1.361 745 M HN 0.088 nan 8.290 nan 0.000 0.408 746 V N 0.019 120.018 119.914 0.141 0.000 2.295 746 V HA -0.263 3.697 4.120 -0.268 0.000 0.246 746 V C 2.177 178.417 176.094 0.242 0.000 1.049 746 V CA 1.934 64.329 62.300 0.158 0.000 1.024 746 V CB -0.779 31.101 31.823 0.096 0.000 0.648 746 V HN 0.329 nan 8.190 nan 0.000 0.447 747 F N 1.368 121.403 119.950 0.143 0.000 2.095 747 F HA -0.191 4.174 4.527 -0.270 0.000 0.298 747 F C 2.311 178.349 175.800 0.396 0.000 1.104 747 F CA 1.520 59.691 58.000 0.286 0.000 1.232 747 F CB -0.673 38.464 39.000 0.228 0.000 0.987 747 F HN 0.075 nan 8.300 nan 0.000 0.475 748 A N 0.435 123.474 122.820 0.366 0.000 1.902 748 A HA -0.228 3.931 4.320 -0.268 0.000 0.217 748 A C 2.339 179.999 177.584 0.128 0.000 1.181 748 A CA 1.794 54.006 52.037 0.293 0.000 0.623 748 A CB -0.922 18.196 19.000 0.197 0.000 0.818 748 A HN 0.507 nan 8.150 nan 0.000 0.443 749 M N 0.321 119.991 119.600 0.116 0.000 2.159 749 M HA -0.119 4.200 4.480 -0.268 0.000 0.263 749 M C 1.983 178.273 176.300 -0.017 0.000 1.063 749 M CA 2.046 57.374 55.300 0.046 0.000 1.110 749 M CB -1.356 31.288 32.600 0.073 0.000 1.374 749 M HN 0.376 nan 8.290 nan 0.000 0.411 750 G N -0.572 108.265 108.800 0.062 0.000 2.443 750 G HA2 -0.270 3.529 3.960 -0.268 0.000 0.219 750 G HA3 -0.270 3.529 3.960 -0.268 0.000 0.219 750 G C 1.449 176.376 174.900 0.045 0.000 1.131 750 G CA 0.472 45.652 45.100 0.133 0.000 0.775 750 G HN 0.716 nan 8.290 nan 0.000 0.547 751 W N 1.495 122.471 121.300 -0.540 0.000 2.407 751 W HA -0.016 4.481 4.660 -0.272 0.000 0.305 751 W C 2.522 178.690 176.519 -0.586 0.000 1.196 751 W CA 0.784 57.490 57.345 -1.065 0.000 1.311 751 W CB 0.012 28.454 29.460 -1.696 0.000 1.135 751 W HN 0.162 nan 8.180 nan 0.000 0.514 752 R N 0.287 120.556 120.500 -0.385 0.000 2.081 752 R HA -0.135 4.044 4.340 -0.268 0.000 0.235 752 R C 2.375 178.390 176.300 -0.475 0.000 1.131 752 R CA 1.926 57.758 56.100 -0.446 0.000 0.960 752 R CB -0.842 29.321 30.300 -0.228 0.000 0.856 752 R HN 0.039 nan 8.270 nan 0.000 0.436 753 S N 0.783 116.316 115.700 -0.279 0.000 2.382 753 S HA -0.155 4.154 4.470 -0.268 0.000 0.228 753 S C 1.490 175.941 174.600 -0.249 0.000 1.027 753 S CA 1.270 59.347 58.200 -0.205 0.000 0.991 753 S CB -0.273 62.843 63.200 -0.140 0.000 0.823 753 S HN 0.311 nan 8.310 nan 0.000 0.469 754 F N 2.862 122.537 119.950 -0.459 0.000 2.187 754 F HA -0.060 4.308 4.527 -0.264 0.000 0.295 754 F C 2.517 177.951 175.800 -0.610 0.000 1.091 754 F CA 1.721 59.422 58.000 -0.498 0.000 1.308 754 F CB -0.970 37.725 39.000 -0.508 0.000 1.030 754 F HN 0.256 nan 8.300 nan 0.000 0.487 755 T N -2.300 111.607 114.554 -1.080 0.000 3.088 755 T HA 0.029 4.218 4.350 -0.268 0.000 0.259 755 T C 1.565 175.817 174.700 -0.747 0.000 1.122 755 T CA 0.862 62.300 62.100 -1.103 0.000 1.095 755 T CB -0.297 67.882 68.868 -1.148 0.000 0.930 755 T HN 0.235 nan 8.240 nan 0.000 0.508 756 N N 1.122 119.427 118.700 -0.658 0.000 2.571 756 N HA 0.105 4.685 4.740 -0.268 0.000 0.195 756 N C 1.469 176.747 175.510 -0.386 0.000 1.040 756 N CA 1.407 54.119 53.050 -0.563 0.000 0.890 756 N CB 0.891 38.864 38.487 -0.857 0.000 1.233 756 N HN 0.483 nan 8.380 nan 0.000 0.435 757 V N -1.728 117.994 119.914 -0.319 0.000 3.159 757 V HA 0.371 4.331 4.120 -0.268 0.000 0.333 757 V C 0.174 176.147 176.094 -0.202 0.000 1.424 757 V CA -0.370 61.814 62.300 -0.193 0.000 1.125 757 V CB -0.418 31.361 31.823 -0.074 0.000 1.075 757 V HN 0.159 nan 8.190 nan 0.000 0.482 758 N N 1.725 120.245 118.700 -0.301 0.000 2.727 758 N HA -0.272 4.307 4.740 -0.268 0.000 0.249 758 N C 0.601 176.033 175.510 -0.130 0.000 1.048 758 N CA 0.987 53.883 53.050 -0.257 0.000 0.714 758 N CB -1.404 36.955 38.487 -0.214 0.000 0.959 758 N HN 0.908 nan 8.380 nan 0.000 0.544 759 S N -2.904 112.726 115.700 -0.118 0.000 3.146 759 S HA -0.321 3.988 4.470 -0.268 0.000 0.285 759 S C 1.331 175.863 174.600 -0.112 0.000 1.293 759 S CA 1.236 59.368 58.200 -0.113 0.000 1.137 759 S CB -0.964 62.145 63.200 -0.152 0.000 1.357 759 S HN 0.715 nan 8.310 nan 0.000 0.678 760 R N -0.212 120.230 120.500 -0.095 0.000 2.096 760 R HA 0.099 4.278 4.340 -0.268 0.000 0.235 760 R C 0.841 177.111 176.300 -0.049 0.000 1.127 760 R CA 1.329 57.390 56.100 -0.066 0.000 0.968 760 R CB -0.023 30.244 30.300 -0.055 0.000 0.861 760 R HN 0.516 nan 8.270 nan 0.000 0.440 761 M N -0.586 118.983 119.600 -0.051 0.000 2.618 761 M HA 0.300 4.620 4.480 -0.268 0.000 0.281 761 M C -1.183 175.064 176.300 -0.089 0.000 1.267 761 M CA -0.840 54.438 55.300 -0.038 0.000 0.845 761 M CB 2.533 35.135 32.600 0.004 0.000 1.732 761 M HN -0.167 nan 8.290 nan 0.000 0.461 762 L N 1.834 122.970 121.223 -0.146 0.000 2.342 762 L HA 0.201 4.380 4.340 -0.268 0.000 0.285 762 L C -1.013 175.590 176.870 -0.446 0.000 1.095 762 L CA -0.171 54.419 54.840 -0.416 0.000 0.843 762 L CB -0.131 41.503 42.059 -0.708 0.000 1.201 762 L HN 0.569 nan 8.230 nan 0.000 0.445 763 Y N 3.999 124.039 120.300 -0.433 0.000 2.724 763 Y HA 0.145 4.534 4.550 -0.269 0.000 0.332 763 Y C 0.744 176.484 175.900 -0.266 0.000 1.276 763 Y CA -0.293 57.642 58.100 -0.275 0.000 1.597 763 Y CB -0.109 38.230 38.460 -0.203 0.000 1.584 763 Y HN 0.460 nan 8.280 nan 0.000 0.478 764 F N 1.891 121.764 119.950 -0.128 0.000 2.146 764 F HA 0.086 4.454 4.527 -0.265 0.000 0.298 764 F C 1.419 177.162 175.800 -0.095 0.000 1.096 764 F CA 1.054 58.974 58.000 -0.133 0.000 1.275 764 F CB -0.366 38.478 39.000 -0.260 0.000 1.008 764 F HN 0.369 nan 8.300 nan 0.000 0.480 765 A N -1.942 120.848 122.820 -0.050 0.000 2.608 765 A HA 0.518 4.677 4.320 -0.268 0.000 0.292 765 A C -2.138 175.220 177.584 -0.376 0.000 1.066 765 A CA -1.052 50.934 52.037 -0.087 0.000 0.676 765 A CB 0.361 19.357 19.000 -0.006 0.000 1.277 765 A HN -0.139 nan 8.150 nan 0.000 0.413 766 P HA -0.150 nan 4.420 nan 0.000 0.217 766 P C 0.362 177.577 177.300 -0.141 0.000 1.148 766 P CA 1.956 64.972 63.100 -0.140 0.000 0.828 766 P CB 0.142 31.892 31.700 0.084 0.000 0.783 767 D N -1.712 118.645 120.400 -0.072 0.000 2.463 767 D HA 0.128 4.607 4.640 -0.268 0.000 0.224 767 D C 0.075 176.390 176.300 0.024 0.000 1.174 767 D CA -0.184 53.816 54.000 0.001 0.000 0.829 767 D CB -0.129 40.700 40.800 0.048 0.000 0.993 767 D HN 0.089 nan 8.370 nan 0.000 0.497 768 L N 0.806 121.995 121.223 -0.056 0.000 2.400 768 L HA 0.223 4.402 4.340 -0.268 0.000 0.261 768 L C -1.668 175.247 176.870 0.075 0.000 1.554 768 L CA -0.502 54.341 54.840 0.005 0.000 0.774 768 L CB 1.197 43.264 42.059 0.013 0.000 0.964 768 L HN -0.206 nan 8.230 nan 0.000 0.524 769 V N 2.098 122.015 119.914 0.005 0.000 2.432 769 V HA 0.414 4.373 4.120 -0.268 0.000 0.275 769 V C -0.052 176.200 176.094 0.263 0.000 1.043 769 V CA -0.234 62.070 62.300 0.006 0.000 0.925 769 V CB 1.190 32.933 31.823 -0.134 0.000 0.985 769 V HN 0.258 nan 8.190 nan 0.000 0.466 770 F N 5.250 125.187 119.950 -0.021 0.000 2.411 770 F HA 0.464 4.829 4.527 -0.270 0.000 0.350 770 F C 0.568 176.370 175.800 0.002 0.000 1.114 770 F CA -1.065 56.959 58.000 0.039 0.000 1.135 770 F CB 1.155 40.249 39.000 0.156 0.000 1.120 770 F HN 0.695 nan 8.300 nan 0.000 0.495 771 N N 1.508 120.262 118.700 0.089 0.000 2.525 771 N HA 0.223 4.802 4.740 -0.268 0.000 0.288 771 N C 0.699 176.269 175.510 0.099 0.000 1.242 771 N CA -0.631 52.468 53.050 0.080 0.000 0.905 771 N CB 0.462 38.992 38.487 0.072 0.000 1.258 771 N HN 0.331 nan 8.380 nan 0.000 0.551 772 E N -0.307 119.964 120.200 0.118 0.000 2.108 772 E HA -0.271 3.918 4.350 -0.268 0.000 0.203 772 E C 1.302 178.044 176.600 0.236 0.000 1.022 772 E CA 1.631 58.137 56.400 0.176 0.000 0.823 772 E CB -0.541 29.265 29.700 0.176 0.000 0.744 772 E HN 0.692 nan 8.360 nan 0.000 0.456 773 Y N 1.501 121.843 120.300 0.070 0.000 2.049 773 Y HA -0.207 4.181 4.550 -0.269 0.000 0.277 773 Y C 2.480 178.414 175.900 0.056 0.000 1.143 773 Y CA 2.057 60.194 58.100 0.061 0.000 1.115 773 Y CB -0.361 38.105 38.460 0.010 0.000 0.975 773 Y HN -0.084 nan 8.280 nan 0.000 0.487 774 R N -0.456 119.967 120.500 -0.129 0.000 2.127 774 R HA -0.214 3.965 4.340 -0.268 0.000 0.238 774 R C 2.314 178.418 176.300 -0.327 0.000 1.134 774 R CA 1.897 57.728 56.100 -0.448 0.000 0.975 774 R CB -0.398 29.441 30.300 -0.768 0.000 0.865 774 R HN 0.460 nan 8.270 nan 0.000 0.447 775 M N -1.292 118.292 119.600 -0.028 0.000 2.279 775 M HA -0.174 4.145 4.480 -0.268 0.000 0.264 775 M C 2.003 178.442 176.300 0.230 0.000 1.062 775 M CA 1.520 56.922 55.300 0.169 0.000 1.099 775 M CB -0.255 32.403 32.600 0.097 0.000 1.394 775 M HN 0.257 nan 8.290 nan 0.000 0.426 776 H N 0.076 119.211 119.070 0.108 0.000 2.384 776 H HA -0.029 4.366 4.556 -0.269 0.000 0.300 776 H C 1.955 177.254 175.328 -0.048 0.000 1.057 776 H CA 1.433 57.530 56.048 0.082 0.000 1.370 776 H CB 0.268 30.036 29.762 0.010 0.000 1.417 776 H HN 0.006 nan 8.280 nan 0.000 0.527 777 K N 0.421 120.719 120.400 -0.169 0.000 2.283 777 K HA -0.070 4.089 4.320 -0.268 0.000 0.202 777 K C 1.987 178.597 176.600 0.017 0.000 1.048 777 K CA 1.120 57.294 56.287 -0.190 0.000 0.948 777 K CB -0.116 32.169 32.500 -0.357 0.000 0.742 777 K HN 0.409 nan 8.250 nan 0.000 0.458 778 S N -0.041 115.703 115.700 0.073 0.000 2.561 778 S HA 0.004 4.314 4.470 -0.268 0.000 0.225 778 S C 0.309 175.142 174.600 0.388 0.000 0.977 778 S CA 0.069 58.458 58.200 0.315 0.000 0.926 778 S CB -0.353 63.066 63.200 0.365 0.000 0.769 778 S HN 0.356 nan 8.310 nan 0.000 0.533 779 R N 0.504 121.065 120.500 0.102 0.000 3.641 779 R HA -0.159 4.020 4.340 -0.268 0.000 0.286 779 R C -0.153 176.202 176.300 0.093 0.000 1.153 779 R CA 1.336 57.442 56.100 0.009 0.000 0.775 779 R CB -2.438 27.759 30.300 -0.170 0.000 1.215 779 R HN 0.848 nan 8.270 nan 0.000 0.474 780 M N -4.514 115.093 119.600 0.011 0.000 4.981 780 M HA 0.169 4.489 4.480 -0.268 0.000 0.584 780 M C 0.015 176.324 176.300 0.015 0.000 2.270 780 M CA -0.653 54.564 55.300 -0.138 0.000 0.414 780 M CB 0.232 32.471 32.600 -0.601 0.000 1.445 780 M HN -0.001 nan 8.290 nan 0.000 0.634 781 Y N 2.256 122.549 120.300 -0.012 0.000 2.163 781 Y HA -0.164 4.225 4.550 -0.270 0.000 0.288 781 Y C 2.581 178.508 175.900 0.045 0.000 1.136 781 Y CA 2.879 61.006 58.100 0.045 0.000 1.147 781 Y CB 0.107 38.611 38.460 0.074 0.000 0.987 781 Y HN 0.722 nan 8.280 nan 0.000 0.509 782 S N -0.132 115.730 115.700 0.270 0.000 2.359 782 S HA -0.311 3.998 4.470 -0.268 0.000 0.224 782 S C 1.806 176.435 174.600 0.048 0.000 1.035 782 S CA 1.666 59.973 58.200 0.178 0.000 1.018 782 S CB -0.766 62.522 63.200 0.146 0.000 0.876 782 S HN 0.594 nan 8.310 nan 0.000 0.448 783 Q N 0.461 120.263 119.800 0.004 0.000 2.124 783 Q HA 0.035 4.214 4.340 -0.268 0.000 0.202 783 Q C 2.513 178.493 176.000 -0.033 0.000 0.977 783 Q CA 1.705 57.490 55.803 -0.029 0.000 0.850 783 Q CB -0.953 27.730 28.738 -0.091 0.000 0.901 783 Q HN 0.698 nan 8.270 nan 0.000 0.429 784 C N -0.717 118.549 119.300 -0.057 0.000 2.425 784 C HA -0.082 4.217 4.460 -0.268 0.000 0.277 784 C C 2.558 177.495 174.990 -0.089 0.000 1.280 784 C CA 0.432 59.415 59.018 -0.058 0.000 1.744 784 C CB -0.788 26.915 27.740 -0.061 0.000 1.989 784 C HN 0.355 nan 8.230 nan 0.000 0.491 785 V N 1.088 120.924 119.914 -0.130 0.000 2.287 785 V HA -0.266 3.693 4.120 -0.268 0.000 0.248 785 V C 2.550 178.689 176.094 0.076 0.000 1.053 785 V CA 1.984 64.252 62.300 -0.053 0.000 1.027 785 V CB -0.675 31.149 31.823 0.001 0.000 0.646 785 V HN 0.526 nan 8.190 nan 0.000 0.447 786 R N -0.708 119.825 120.500 0.055 0.000 2.120 786 R HA -0.072 4.107 4.340 -0.268 0.000 0.234 786 R C 2.295 178.644 176.300 0.081 0.000 1.123 786 R CA 1.453 57.594 56.100 0.068 0.000 0.975 786 R CB -0.329 29.981 30.300 0.016 0.000 0.866 786 R HN 0.477 nan 8.270 nan 0.000 0.446 787 M N -0.240 119.380 119.600 0.033 0.000 2.156 787 M HA -0.098 4.221 4.480 -0.268 0.000 0.264 787 M C 2.335 178.629 176.300 -0.010 0.000 1.067 787 M CA 1.342 56.651 55.300 0.014 0.000 1.131 787 M CB -0.295 32.301 32.600 -0.006 0.000 1.368 787 M HN 0.050 nan 8.290 nan 0.000 0.416 788 R N -0.647 119.835 120.500 -0.029 0.000 2.285 788 R HA -0.134 4.045 4.340 -0.268 0.000 0.213 788 R C 2.026 178.278 176.300 -0.080 0.000 1.068 788 R CA 0.899 56.954 56.100 -0.075 0.000 1.004 788 R CB -0.112 30.134 30.300 -0.090 0.000 0.873 788 R HN 0.445 nan 8.270 nan 0.000 0.467 789 H N -0.113 118.927 119.070 -0.049 0.000 2.384 789 H HA -0.070 4.315 4.556 -0.285 0.000 0.300 789 H C 1.890 177.185 175.328 -0.056 0.000 1.057 789 H CA 1.180 57.230 56.048 0.003 0.000 1.370 789 H CB 0.249 30.052 29.762 0.069 0.000 1.417 789 H HN 0.167 nan 8.280 nan 0.000 0.527 790 L N 0.323 121.585 121.223 0.065 0.000 2.083 790 L HA -0.128 4.051 4.340 -0.268 0.000 0.209 790 L C 2.633 179.354 176.870 -0.249 0.000 1.083 790 L CA 1.846 56.639 54.840 -0.080 0.000 0.752 790 L CB -0.799 41.247 42.059 -0.022 0.000 0.899 790 L HN 0.066 nan 8.230 nan 0.000 0.433 791 S N -1.140 114.494 115.700 -0.109 0.000 2.382 791 S HA -0.240 4.069 4.470 -0.268 0.000 0.228 791 S C 1.932 176.411 174.600 -0.202 0.000 1.027 791 S CA 1.608 59.801 58.200 -0.011 0.000 0.991 791 S CB -0.245 62.931 63.200 -0.040 0.000 0.823 791 S HN 0.719 nan 8.310 nan 0.000 0.469 792 Q N -0.110 119.425 119.800 -0.442 0.000 2.245 792 Q HA 0.002 4.182 4.340 -0.268 0.000 0.201 792 Q C 2.043 177.462 176.000 -0.968 0.000 0.955 792 Q CA 0.880 56.138 55.803 -0.908 0.000 0.870 792 Q CB -0.069 27.798 28.738 -1.452 0.000 0.945 792 Q HN 0.482 nan 8.270 nan 0.000 0.461 793 E N 0.410 120.315 120.200 -0.490 0.000 2.110 793 E HA -0.157 4.033 4.350 -0.268 0.000 0.193 793 E C 1.611 178.017 176.600 -0.323 0.000 0.988 793 E CA 0.950 57.243 56.400 -0.178 0.000 0.804 793 E CB -0.169 29.438 29.700 -0.155 0.000 0.745 793 E HN 0.340 nan 8.360 nan 0.000 0.458 794 F N 0.484 120.180 119.950 -0.423 0.000 2.250 794 F HA -0.083 4.286 4.527 -0.263 0.000 0.301 794 F C 2.352 177.573 175.800 -0.964 0.000 1.077 794 F CA 1.278 58.942 58.000 -0.560 0.000 1.348 794 F CB -0.709 37.903 39.000 -0.645 0.000 1.040 794 F HN 0.082 nan 8.300 nan 0.000 0.509 795 G N -1.443 106.756 108.800 -1.001 0.000 2.486 795 G HA2 -0.133 3.667 3.960 -0.268 0.000 0.210 795 G HA3 -0.133 3.667 3.960 -0.268 0.000 0.210 795 G C 1.408 176.206 174.900 -0.170 0.000 1.168 795 G CA 0.111 44.786 45.100 -0.707 0.000 0.820 795 G HN 0.213 nan 8.290 nan 0.000 0.544 796 W N 0.968 122.184 121.300 -0.140 0.000 2.342 796 W HA 0.077 4.747 4.660 0.016 0.000 0.297 796 W C 2.161 178.655 176.519 -0.040 0.000 1.213 796 W CA 0.562 57.867 57.345 -0.065 0.000 1.251 796 W CB -0.734 28.687 29.460 -0.065 0.000 1.136 796 W HN 0.151 nan 8.180 nan 0.000 0.526 797 L N -0.441 120.880 121.223 0.162 0.000 2.567 797 L HA 0.072 4.251 4.340 -0.268 0.000 0.225 797 L C 0.731 177.665 176.870 0.106 0.000 1.119 797 L CA 0.277 55.187 54.840 0.117 0.000 0.871 797 L CB -0.602 41.510 42.059 0.089 0.000 1.036 797 L HN -0.079 nan 8.230 nan 0.000 0.459 798 Q N 1.288 121.139 119.800 0.085 0.000 2.459 798 Q HA -0.186 3.994 4.340 -0.268 0.000 0.322 798 Q C -0.407 175.697 176.000 0.173 0.000 1.427 798 Q CA 0.129 56.006 55.803 0.123 0.000 0.861 798 Q CB -0.995 27.819 28.738 0.127 0.000 1.137 798 Q HN 0.282 nan 8.270 nan 0.000 0.394 799 I N 1.226 121.926 120.570 0.217 0.000 2.648 799 I HA 0.038 4.048 4.170 -0.268 0.000 0.284 799 I C 1.562 177.892 176.117 0.356 0.000 1.153 799 I CA 0.742 62.224 61.300 0.304 0.000 1.426 799 I CB 0.360 38.639 38.000 0.466 0.000 1.381 799 I HN 0.279 nan 8.210 nan 0.000 0.571 800 T N 3.439 118.146 114.554 0.255 0.000 2.918 800 T HA 0.351 4.541 4.350 -0.268 0.000 0.283 800 T C -1.880 172.921 174.700 0.169 0.000 1.001 800 T CA -1.804 60.438 62.100 0.237 0.000 1.041 800 T CB 1.693 70.661 68.868 0.166 0.000 1.028 800 T HN 0.284 nan 8.240 nan 0.000 0.511 801 P HA -0.141 nan 4.420 nan 0.000 0.216 801 P C 1.427 178.763 177.300 0.060 0.000 1.153 801 P CA 1.201 64.360 63.100 0.098 0.000 0.858 801 P CB 0.007 31.813 31.700 0.177 0.000 0.789 802 Q N -0.311 119.540 119.800 0.084 0.000 2.119 802 Q HA -0.150 4.029 4.340 -0.268 0.000 0.201 802 Q C 2.017 178.066 176.000 0.082 0.000 0.972 802 Q CA 1.461 57.309 55.803 0.077 0.000 0.847 802 Q CB -0.924 27.868 28.738 0.091 0.000 0.903 802 Q HN 0.430 nan 8.270 nan 0.000 0.433 803 E N -0.338 119.922 120.200 0.100 0.000 2.107 803 E HA -0.136 4.053 4.350 -0.268 0.000 0.191 803 E C 1.598 178.272 176.600 0.123 0.000 0.982 803 E CA 0.755 57.228 56.400 0.122 0.000 0.809 803 E CB -0.199 29.590 29.700 0.148 0.000 0.756 803 E HN 0.319 nan 8.360 nan 0.000 0.459 804 F N 1.851 121.723 119.950 -0.130 0.000 2.075 804 F HA -0.184 4.182 4.527 -0.268 0.000 0.297 804 F C 1.897 177.651 175.800 -0.076 0.000 1.113 804 F CA 1.379 59.228 58.000 -0.252 0.000 1.218 804 F CB -0.434 37.884 39.000 -1.138 0.000 0.984 804 F HN -0.107 nan 8.300 nan 0.000 0.472 805 L N -0.441 120.503 121.223 -0.466 0.000 2.042 805 L HA -0.302 3.878 4.340 -0.268 0.000 0.210 805 L C 2.877 179.661 176.870 -0.143 0.000 1.076 805 L CA 1.601 56.188 54.840 -0.422 0.000 0.749 805 L CB -1.077 40.892 42.059 -0.149 0.000 0.893 805 L HN 0.460 nan 8.230 nan 0.000 0.432 806 C N -0.121 119.186 119.300 0.012 0.000 2.440 806 C HA -0.134 4.166 4.460 -0.268 0.000 0.278 806 C C 2.871 177.955 174.990 0.156 0.000 1.295 806 C CA 0.614 59.745 59.018 0.189 0.000 1.738 806 C CB -0.460 27.426 27.740 0.243 0.000 1.987 806 C HN 0.444 nan 8.230 nan 0.000 0.492 807 M N 0.052 119.684 119.600 0.053 0.000 2.200 807 M HA -0.104 4.215 4.480 -0.268 0.000 0.265 807 M C 2.308 178.508 176.300 -0.167 0.000 1.066 807 M CA 1.641 56.928 55.300 -0.022 0.000 1.127 807 M CB -0.521 32.094 32.600 0.024 0.000 1.379 807 M HN 0.366 nan 8.290 nan 0.000 0.420 808 K N 0.754 121.045 120.400 -0.181 0.000 2.057 808 K HA -0.136 4.023 4.320 -0.268 0.000 0.207 808 K C 1.916 178.534 176.600 0.030 0.000 1.049 808 K CA 1.572 57.751 56.287 -0.180 0.000 0.931 808 K CB -0.100 32.211 32.500 -0.316 0.000 0.714 808 K HN 0.256 nan 8.250 nan 0.000 0.440 809 A N 0.911 123.847 122.820 0.194 0.000 1.933 809 A HA -0.144 4.015 4.320 -0.268 0.000 0.218 809 A C 1.989 179.656 177.584 0.138 0.000 1.175 809 A CA 1.228 53.440 52.037 0.291 0.000 0.628 809 A CB -0.578 18.649 19.000 0.378 0.000 0.814 809 A HN 0.358 nan 8.150 nan 0.000 0.444 810 L N -0.391 120.941 121.223 0.181 0.000 2.275 810 L HA -0.017 4.162 4.340 -0.268 0.000 0.215 810 L C 2.132 179.058 176.870 0.093 0.000 1.119 810 L CA 1.208 56.173 54.840 0.207 0.000 0.790 810 L CB -0.491 41.690 42.059 0.204 0.000 0.919 810 L HN 0.406 nan 8.230 nan 0.000 0.443 811 L N -1.741 119.464 121.223 -0.030 0.000 2.291 811 L HA -0.166 4.013 4.340 -0.268 0.000 0.214 811 L C 2.248 179.073 176.870 -0.076 0.000 1.120 811 L CA 0.357 55.142 54.840 -0.090 0.000 0.799 811 L CB -0.385 41.567 42.059 -0.180 0.000 0.925 811 L HN 0.298 nan 8.230 nan 0.000 0.446 812 L N -0.612 120.514 121.223 -0.162 0.000 2.201 812 L HA -0.105 4.075 4.340 -0.268 0.000 0.212 812 L C 0.849 177.455 176.870 -0.439 0.000 1.105 812 L CA 1.690 56.313 54.840 -0.361 0.000 0.775 812 L CB -0.190 41.451 42.059 -0.696 0.000 0.913 812 L HN 0.036 nan 8.230 nan 0.000 0.440 813 F N -1.117 118.876 119.950 0.072 0.000 2.942 813 F HA 0.349 4.715 4.527 -0.269 0.000 0.324 813 F C 1.315 177.227 175.800 0.188 0.000 1.265 813 F CA -0.220 57.874 58.000 0.156 0.000 1.255 813 F CB -0.299 38.541 39.000 -0.267 0.000 1.048 813 F HN -0.103 nan 8.300 nan 0.000 0.512 814 S N 0.460 116.282 115.700 0.204 0.000 2.666 814 S HA 0.380 4.690 4.470 -0.268 0.000 0.239 814 S C 0.036 174.642 174.600 0.010 0.000 1.031 814 S CA -0.122 58.113 58.200 0.059 0.000 1.015 814 S CB 0.465 63.633 63.200 -0.054 0.000 0.981 814 S HN 0.370 nan 8.310 nan 0.000 0.547 815 I N 2.258 122.870 120.570 0.071 0.000 2.627 815 I HA 0.513 4.522 4.170 -0.268 0.000 0.288 815 I C -1.903 174.179 176.117 -0.059 0.000 1.202 815 I CA -0.973 60.315 61.300 -0.021 0.000 1.050 815 I CB 1.306 39.294 38.000 -0.020 0.000 1.264 815 I HN 0.171 nan 8.210 nan 0.000 0.429 816 I N 5.292 125.754 120.570 -0.180 0.000 3.006 816 I HA 0.704 4.714 4.170 -0.268 0.000 0.306 816 I C -2.844 173.094 176.117 -0.298 0.000 1.250 816 I CA -2.292 58.846 61.300 -0.271 0.000 0.996 816 I CB 2.230 39.980 38.000 -0.417 0.000 1.261 816 I HN 0.222 nan 8.210 nan 0.000 0.442 817 P HA 0.048 nan 4.420 nan 0.000 0.269 817 P C 0.982 178.185 177.300 -0.161 0.000 1.209 817 P CA -0.163 62.793 63.100 -0.240 0.000 0.776 817 P CB 1.580 33.180 31.700 -0.167 0.000 0.876 818 V N 1.546 121.383 119.914 -0.128 0.000 2.453 818 V HA -0.199 3.760 4.120 -0.268 0.000 0.252 818 V C 1.322 177.372 176.094 -0.072 0.000 1.068 818 V CA 2.010 64.258 62.300 -0.088 0.000 1.070 818 V CB -1.176 30.605 31.823 -0.068 0.000 0.664 818 V HN 0.530 nan 8.190 nan 0.000 0.461 819 D N 0.477 120.834 120.400 -0.071 0.000 2.413 819 D HA 0.355 4.835 4.640 -0.268 0.000 0.237 819 D C 1.156 177.419 176.300 -0.061 0.000 1.171 819 D CA 0.989 54.956 54.000 -0.055 0.000 0.839 819 D CB -0.226 40.546 40.800 -0.046 0.000 0.950 819 D HN 0.502 nan 8.370 nan 0.000 0.499 820 G N 0.175 108.926 108.800 -0.082 0.000 2.894 820 G HA2 -0.269 3.531 3.960 -0.268 0.000 0.247 820 G HA3 -0.269 3.531 3.960 -0.268 0.000 0.247 820 G C -0.117 174.724 174.900 -0.098 0.000 1.442 820 G CA -0.570 44.472 45.100 -0.096 0.000 0.897 820 G HN 0.279 nan 8.290 nan 0.000 0.550 821 L N -0.632 120.525 121.223 -0.110 0.000 2.657 821 L HA 0.526 4.705 4.340 -0.268 0.000 0.240 821 L C 2.008 178.841 176.870 -0.061 0.000 1.151 821 L CA -0.561 54.227 54.840 -0.086 0.000 0.831 821 L CB 0.569 42.566 42.059 -0.103 0.000 1.539 821 L HN 0.674 nan 8.230 nan 0.000 0.511 822 K N 0.455 120.809 120.400 -0.076 0.000 2.032 822 K HA -0.136 4.024 4.320 -0.268 0.000 0.209 822 K C 0.641 177.207 176.600 -0.057 0.000 1.048 822 K CA 1.558 57.778 56.287 -0.111 0.000 0.927 822 K CB -0.078 32.280 32.500 -0.237 0.000 0.712 822 K HN 0.515 nan 8.250 nan 0.000 0.441 823 N N 0.052 118.744 118.700 -0.012 0.000 2.790 823 N HA 0.024 4.603 4.740 -0.268 0.000 0.256 823 N C 0.137 175.723 175.510 0.126 0.000 1.409 823 N CA -0.227 52.837 53.050 0.023 0.000 0.799 823 N CB 0.309 38.755 38.487 -0.068 0.000 1.170 823 N HN 0.025 nan 8.380 nan 0.000 0.507 824 Q N 1.095 120.952 119.800 0.095 0.000 2.112 824 Q HA -0.186 3.993 4.340 -0.268 0.000 0.206 824 Q C 1.504 177.632 176.000 0.215 0.000 0.987 824 Q CA 1.359 57.242 55.803 0.133 0.000 0.858 824 Q CB 0.129 28.903 28.738 0.061 0.000 0.905 824 Q HN 0.534 nan 8.270 nan 0.000 0.420 825 K N -0.128 120.388 120.400 0.194 0.000 2.020 825 K HA -0.156 4.004 4.320 -0.268 0.000 0.212 825 K C 2.089 178.837 176.600 0.246 0.000 1.050 825 K CA 1.145 57.553 56.287 0.201 0.000 0.929 825 K CB -0.549 32.080 32.500 0.215 0.000 0.714 825 K HN 0.178 nan 8.250 nan 0.000 0.443 826 F N 0.141 120.131 119.950 0.067 0.000 2.161 826 F HA -0.187 4.180 4.527 -0.268 0.000 0.300 826 F C 2.309 178.142 175.800 0.054 0.000 1.089 826 F CA 1.006 59.034 58.000 0.047 0.000 1.282 826 F CB -0.656 38.372 39.000 0.048 0.000 1.010 826 F HN 0.030 nan 8.300 nan 0.000 0.485 827 F N 0.933 120.979 119.950 0.159 0.000 2.206 827 F HA -0.164 4.202 4.527 -0.269 0.000 0.298 827 F C 2.158 177.957 175.800 -0.002 0.000 1.090 827 F CA 1.525 59.571 58.000 0.075 0.000 1.323 827 F CB -0.460 38.605 39.000 0.109 0.000 1.028 827 F HN -0.146 nan 8.300 nan 0.000 0.492 828 D N 0.299 120.821 120.400 0.204 0.000 2.097 828 D HA -0.198 4.281 4.640 -0.268 0.000 0.195 828 D C 2.163 178.407 176.300 -0.094 0.000 0.989 828 D CA 1.335 55.379 54.000 0.073 0.000 0.827 828 D CB -0.499 40.367 40.800 0.111 0.000 0.966 828 D HN 0.445 nan 8.370 nan 0.000 0.456 829 E N 0.159 120.297 120.200 -0.104 0.000 2.106 829 E HA -0.138 4.051 4.350 -0.268 0.000 0.192 829 E C 2.111 178.575 176.600 -0.226 0.000 0.984 829 E CA 0.256 56.561 56.400 -0.160 0.000 0.806 829 E CB -0.017 29.565 29.700 -0.197 0.000 0.750 829 E HN 0.091 nan 8.360 nan 0.000 0.458 830 L N 1.458 122.498 121.223 -0.305 0.000 2.093 830 L HA -0.138 4.041 4.340 -0.268 0.000 0.208 830 L C 2.467 179.011 176.870 -0.543 0.000 1.085 830 L CA 1.688 56.285 54.840 -0.406 0.000 0.755 830 L CB -0.510 41.242 42.059 -0.511 0.000 0.904 830 L HN -0.019 nan 8.230 nan 0.000 0.435 831 R N -0.880 119.224 120.500 -0.660 0.000 2.073 831 R HA -0.161 4.018 4.340 -0.268 0.000 0.229 831 R C 2.365 178.555 176.300 -0.183 0.000 1.120 831 R CA 1.649 57.434 56.100 -0.525 0.000 0.967 831 R CB -0.350 29.668 30.300 -0.470 0.000 0.862 831 R HN 0.463 nan 8.270 nan 0.000 0.436 832 M N 0.880 120.389 119.600 -0.151 0.000 2.108 832 M HA -0.197 4.122 4.480 -0.268 0.000 0.261 832 M C 1.096 177.352 176.300 -0.075 0.000 1.066 832 M CA 1.845 57.103 55.300 -0.070 0.000 1.107 832 M CB -0.186 32.369 32.600 -0.075 0.000 1.356 832 M HN 0.137 nan 8.290 nan 0.000 0.406 833 N N -0.384 118.241 118.700 -0.125 0.000 2.188 833 N HA -0.136 4.443 4.740 -0.268 0.000 0.184 833 N C 1.426 176.789 175.510 -0.246 0.000 1.018 833 N CA 1.384 54.322 53.050 -0.187 0.000 0.858 833 N CB -0.531 37.819 38.487 -0.228 0.000 0.989 833 N HN 0.501 nan 8.380 nan 0.000 0.426 834 Y N 1.161 121.315 120.300 -0.244 0.000 2.373 834 Y HA 0.104 4.493 4.550 -0.269 0.000 0.293 834 Y C 2.204 178.061 175.900 -0.071 0.000 1.129 834 Y CA 0.490 58.485 58.100 -0.176 0.000 1.226 834 Y CB -0.161 38.264 38.460 -0.058 0.000 1.000 834 Y HN 0.016 nan 8.280 nan 0.000 0.549 835 I N -0.429 120.212 120.570 0.118 0.000 2.439 835 I HA -0.275 3.735 4.170 -0.268 0.000 0.251 835 I C 2.099 178.272 176.117 0.094 0.000 1.139 835 I CA 1.262 62.669 61.300 0.178 0.000 1.438 835 I CB -0.245 37.897 38.000 0.237 0.000 1.085 835 I HN 0.149 nan 8.210 nan 0.000 0.427 836 K N 0.411 120.793 120.400 -0.030 0.000 2.097 836 K HA -0.142 4.018 4.320 -0.268 0.000 0.205 836 K C 1.994 178.519 176.600 -0.125 0.000 1.050 836 K CA 0.923 57.159 56.287 -0.085 0.000 0.938 836 K CB -0.013 32.403 32.500 -0.140 0.000 0.718 836 K HN 0.178 nan 8.250 nan 0.000 0.442 837 E N 1.048 121.096 120.200 -0.253 0.000 2.110 837 E HA -0.183 4.007 4.350 -0.268 0.000 0.193 837 E C 1.973 178.543 176.600 -0.050 0.000 0.988 837 E CA 0.747 56.950 56.400 -0.328 0.000 0.804 837 E CB -0.185 28.961 29.700 -0.925 0.000 0.745 837 E HN 0.135 nan 8.360 nan 0.000 0.458 838 L N 1.730 122.981 121.223 0.046 0.000 2.083 838 L HA -0.156 4.024 4.340 -0.268 0.000 0.209 838 L C 1.512 178.468 176.870 0.143 0.000 1.083 838 L CA 1.792 56.713 54.840 0.136 0.000 0.752 838 L CB -0.399 41.764 42.059 0.174 0.000 0.899 838 L HN -0.066 nan 8.230 nan 0.000 0.433 839 D N -0.376 120.097 120.400 0.123 0.000 2.084 839 D HA -0.179 4.300 4.640 -0.268 0.000 0.194 839 D C 2.224 178.554 176.300 0.050 0.000 0.990 839 D CA 1.386 55.439 54.000 0.089 0.000 0.826 839 D CB -0.161 40.635 40.800 -0.005 0.000 0.971 839 D HN 0.414 nan 8.370 nan 0.000 0.453 840 R N 0.452 120.961 120.500 0.015 0.000 2.091 840 R HA -0.063 4.116 4.340 -0.268 0.000 0.238 840 R C 2.632 178.960 176.300 0.046 0.000 1.136 840 R CA 0.703 56.810 56.100 0.012 0.000 0.959 840 R CB -0.405 29.884 30.300 -0.019 0.000 0.856 840 R HN 0.264 nan 8.270 nan 0.000 0.437 841 I N 0.841 121.454 120.570 0.072 0.000 2.226 841 I HA -0.276 3.733 4.170 -0.268 0.000 0.245 841 I C 2.301 178.472 176.117 0.090 0.000 1.100 841 I CA 1.418 62.775 61.300 0.094 0.000 1.374 841 I CB -0.234 37.841 38.000 0.126 0.000 1.057 841 I HN 0.113 nan 8.210 nan 0.000 0.413 842 I N 0.721 121.350 120.570 0.099 0.000 2.394 842 I HA -0.187 3.823 4.170 -0.268 0.000 0.251 842 I C 2.232 178.396 176.117 0.078 0.000 1.136 842 I CA 0.951 62.313 61.300 0.103 0.000 1.425 842 I CB -0.327 37.758 38.000 0.140 0.000 1.079 842 I HN 0.133 nan 8.210 nan 0.000 0.425 843 A N -0.923 121.933 122.820 0.059 0.000 2.327 843 A HA 0.065 4.224 4.320 -0.268 0.000 0.228 843 A C 1.154 178.760 177.584 0.037 0.000 1.275 843 A CA 0.105 52.166 52.037 0.039 0.000 0.875 843 A CB -0.792 18.220 19.000 0.019 0.000 0.925 843 A HN 0.530 nan 8.150 nan 0.000 0.493 844 C N -0.952 118.377 119.300 0.047 0.000 2.557 844 C HA 0.534 4.833 4.460 -0.268 0.000 0.281 844 C C 1.136 176.155 174.990 0.048 0.000 1.490 844 C CA -0.130 58.914 59.018 0.044 0.000 1.771 844 C CB -0.800 26.968 27.740 0.048 0.000 2.887 844 C HN 0.629 nan 8.230 nan 0.000 0.527 845 K N -0.352 120.077 120.400 0.048 0.000 2.343 845 K HA 0.186 4.345 4.320 -0.268 0.000 0.168 845 K C 0.280 176.908 176.600 0.047 0.000 1.857 845 K CA 0.233 56.549 56.287 0.049 0.000 1.014 845 K CB -0.149 32.387 32.500 0.060 0.000 1.735 845 K HN 0.149 nan 8.250 nan 0.000 0.527 846 R N 0.315 120.842 120.500 0.046 0.000 2.517 846 R HA 0.460 4.639 4.340 -0.268 0.000 0.250 846 R C 0.780 177.100 176.300 0.033 0.000 1.213 846 R CA -0.027 56.098 56.100 0.043 0.000 1.146 846 R CB 0.598 30.925 30.300 0.046 0.000 1.279 846 R HN -0.049 nan 8.270 nan 0.000 0.597 847 K N -1.042 119.376 120.400 0.029 0.000 2.625 847 K HA 0.323 4.482 4.320 -0.268 0.000 0.202 847 K C -0.396 176.215 176.600 0.019 0.000 1.412 847 K CA 0.334 56.635 56.287 0.023 0.000 0.989 847 K CB 0.483 32.996 32.500 0.022 0.000 1.682 847 K HN 0.429 nan 8.250 nan 0.000 0.496 848 N N 0.907 119.619 118.700 0.020 0.000 2.404 848 N HA 0.261 4.840 4.740 -0.268 0.000 0.297 848 N C -2.289 173.232 175.510 0.018 0.000 1.163 848 N CA -1.529 51.530 53.050 0.016 0.000 0.864 848 N CB 1.617 40.112 38.487 0.014 0.000 1.247 848 N HN 0.005 nan 8.380 nan 0.000 0.510 849 P HA -0.049 nan 4.420 nan 0.000 0.223 849 P C 0.930 178.240 177.300 0.017 0.000 1.151 849 P CA 1.123 64.230 63.100 0.012 0.000 0.787 849 P CB 0.195 31.897 31.700 0.002 0.000 0.788 850 T N 0.387 114.950 114.554 0.015 0.000 2.737 850 T HA -0.121 4.068 4.350 -0.268 0.000 0.269 850 T C 1.996 176.712 174.700 0.026 0.000 1.040 850 T CA 2.265 64.374 62.100 0.015 0.000 1.142 850 T CB -0.453 68.423 68.868 0.012 0.000 0.861 850 T HN 0.384 nan 8.240 nan 0.000 0.456 851 S N -0.941 114.780 115.700 0.035 0.000 2.497 851 S HA 0.070 4.379 4.470 -0.268 0.000 0.221 851 S C 2.194 176.834 174.600 0.067 0.000 1.037 851 S CA 0.062 58.292 58.200 0.050 0.000 0.920 851 S CB -0.787 62.442 63.200 0.048 0.000 0.800 851 S HN 0.517 nan 8.310 nan 0.000 0.505 852 C N 2.457 121.791 119.300 0.057 0.000 2.504 852 C HA -0.018 4.281 4.460 -0.268 0.000 0.285 852 C C 3.011 178.056 174.990 0.091 0.000 1.225 852 C CA 1.658 60.716 59.018 0.066 0.000 1.755 852 C CB -1.367 26.397 27.740 0.040 0.000 2.065 852 C HN 0.652 nan 8.230 nan 0.000 0.452 853 S N -0.271 115.467 115.700 0.063 0.000 2.493 853 S HA -0.187 4.122 4.470 -0.268 0.000 0.243 853 S C 1.837 176.527 174.600 0.149 0.000 0.991 853 S CA 1.286 59.531 58.200 0.075 0.000 0.957 853 S CB -0.500 62.714 63.200 0.023 0.000 0.756 853 S HN 0.652 nan 8.310 nan 0.000 0.521 854 R N 1.045 121.622 120.500 0.127 0.000 2.080 854 R HA 0.090 4.269 4.340 -0.268 0.000 0.222 854 R C 2.402 178.825 176.300 0.205 0.000 1.107 854 R CA 0.686 56.873 56.100 0.146 0.000 0.980 854 R CB -0.106 30.245 30.300 0.085 0.000 0.879 854 R HN 0.109 nan 8.270 nan 0.000 0.439 855 R N 0.210 120.811 120.500 0.169 0.000 2.127 855 R HA -0.157 4.023 4.340 -0.268 0.000 0.238 855 R C 1.792 178.191 176.300 0.165 0.000 1.134 855 R CA 1.614 57.805 56.100 0.151 0.000 0.975 855 R CB -0.960 29.418 30.300 0.130 0.000 0.865 855 R HN 0.296 nan 8.270 nan 0.000 0.447 856 F N -0.385 119.606 119.950 0.067 0.000 2.171 856 F HA -0.188 4.179 4.527 -0.266 0.000 0.300 856 F C 1.845 177.672 175.800 0.045 0.000 1.090 856 F CA 1.626 59.643 58.000 0.029 0.000 1.293 856 F CB -0.545 38.467 39.000 0.020 0.000 1.013 856 F HN 0.156 nan 8.300 nan 0.000 0.486 857 Y N 1.228 121.599 120.300 0.119 0.000 2.224 857 Y HA -0.245 4.141 4.550 -0.274 0.000 0.289 857 Y C 2.386 178.253 175.900 -0.056 0.000 1.146 857 Y CA 2.078 60.217 58.100 0.065 0.000 1.182 857 Y CB -0.623 37.899 38.460 0.104 0.000 0.983 857 Y HN 0.221 nan 8.280 nan 0.000 0.524 858 Q N -0.206 119.585 119.800 -0.015 0.000 2.020 858 Q HA -0.175 4.004 4.340 -0.268 0.000 0.202 858 Q C 2.315 178.213 176.000 -0.169 0.000 0.982 858 Q CA 1.990 57.737 55.803 -0.093 0.000 0.838 858 Q CB -0.343 28.411 28.738 0.027 0.000 0.899 858 Q HN 0.483 nan 8.270 nan 0.000 0.423 859 L N 0.738 121.858 121.223 -0.171 0.000 2.046 859 L HA -0.158 4.021 4.340 -0.268 0.000 0.208 859 L C 2.802 179.486 176.870 -0.310 0.000 1.077 859 L CA 1.638 56.365 54.840 -0.188 0.000 0.747 859 L CB -1.298 40.654 42.059 -0.179 0.000 0.896 859 L HN 0.423 nan 8.230 nan 0.000 0.432 860 T N -2.849 111.379 114.554 -0.543 0.000 2.803 860 T HA -0.175 4.015 4.350 -0.268 0.000 0.269 860 T C 1.929 176.512 174.700 -0.196 0.000 1.052 860 T CA 0.824 62.549 62.100 -0.625 0.000 1.136 860 T CB -0.157 68.208 68.868 -0.837 0.000 0.864 860 T HN 0.123 nan 8.240 nan 0.000 0.467 861 K N 0.698 120.924 120.400 -0.289 0.000 2.031 861 K HA 0.150 4.309 4.320 -0.268 0.000 0.205 861 K C 2.280 178.813 176.600 -0.112 0.000 1.049 861 K CA 0.709 56.833 56.287 -0.272 0.000 0.939 861 K CB -0.894 31.327 32.500 -0.465 0.000 0.717 861 K HN 0.317 nan 8.250 nan 0.000 0.438 862 L N 1.698 122.858 121.223 -0.105 0.000 2.012 862 L HA -0.153 4.026 4.340 -0.268 0.000 0.210 862 L C 2.152 179.021 176.870 -0.000 0.000 1.073 862 L CA 1.475 56.294 54.840 -0.036 0.000 0.748 862 L CB -0.626 41.426 42.059 -0.012 0.000 0.891 862 L HN 0.086 nan 8.230 nan 0.000 0.431 863 L N -0.785 120.419 121.223 -0.031 0.000 2.046 863 L HA -0.233 3.947 4.340 -0.268 0.000 0.208 863 L C 2.209 179.071 176.870 -0.014 0.000 1.077 863 L CA 1.421 56.224 54.840 -0.061 0.000 0.747 863 L CB -0.761 41.294 42.059 -0.007 0.000 0.896 863 L HN 0.282 nan 8.230 nan 0.000 0.432 864 D N -0.670 119.775 120.400 0.074 0.000 2.178 864 D HA -0.142 4.337 4.640 -0.268 0.000 0.202 864 D C 2.377 178.746 176.300 0.114 0.000 0.974 864 D CA 1.531 55.602 54.000 0.119 0.000 0.841 864 D CB -0.106 40.893 40.800 0.331 0.000 0.953 864 D HN 0.322 nan 8.370 nan 0.000 0.478 865 S N -0.204 115.539 115.700 0.072 0.000 2.469 865 S HA -0.089 4.220 4.470 -0.268 0.000 0.238 865 S C 2.039 176.667 174.600 0.046 0.000 0.998 865 S CA 0.548 58.783 58.200 0.059 0.000 0.957 865 S CB -0.368 62.846 63.200 0.023 0.000 0.764 865 S HN 0.077 nan 8.310 nan 0.000 0.514 866 V N 1.469 121.398 119.914 0.025 0.000 2.453 866 V HA -0.099 3.860 4.120 -0.268 0.000 0.247 866 V C 2.937 179.011 176.094 -0.034 0.000 1.048 866 V CA 1.441 63.751 62.300 0.016 0.000 1.049 866 V CB -0.767 31.058 31.823 0.002 0.000 0.672 866 V HN 0.413 nan 8.190 nan 0.000 0.457 867 Q N -0.211 119.542 119.800 -0.079 0.000 2.030 867 Q HA -0.169 4.010 4.340 -0.268 0.000 0.204 867 Q C 0.391 176.389 176.000 -0.004 0.000 0.986 867 Q CA 2.179 57.913 55.803 -0.115 0.000 0.843 867 Q CB -2.128 26.404 28.738 -0.343 0.000 0.904 867 Q HN 0.484 nan 8.270 nan 0.000 0.420 868 P HA -0.143 nan 4.420 nan 0.000 0.214 868 P C 1.536 178.850 177.300 0.023 0.000 1.163 868 P CA 1.159 64.309 63.100 0.083 0.000 0.889 868 P CB -0.202 31.552 31.700 0.090 0.000 0.790 869 I N -0.666 119.907 120.570 0.005 0.000 2.163 869 I HA -0.297 3.712 4.170 -0.268 0.000 0.243 869 I C 2.357 178.432 176.117 -0.070 0.000 1.085 869 I CA 1.723 63.014 61.300 -0.016 0.000 1.347 869 I CB -1.013 36.986 38.000 -0.002 0.000 1.044 869 I HN -0.081 nan 8.210 nan 0.000 0.408 870 A N 0.601 123.345 122.820 -0.126 0.000 1.940 870 A HA -0.255 3.905 4.320 -0.268 0.000 0.219 870 A C 2.480 179.835 177.584 -0.382 0.000 1.176 870 A CA 1.691 53.544 52.037 -0.307 0.000 0.631 870 A CB -0.681 18.117 19.000 -0.335 0.000 0.814 870 A HN 0.351 nan 8.150 nan 0.000 0.446 871 R N -0.174 120.244 120.500 -0.138 0.000 2.115 871 R HA -0.116 4.063 4.340 -0.268 0.000 0.230 871 R C 1.860 178.195 176.300 0.058 0.000 1.111 871 R CA 1.560 57.668 56.100 0.014 0.000 0.976 871 R CB -0.229 30.114 30.300 0.071 0.000 0.870 871 R HN 0.720 nan 8.270 nan 0.000 0.445 872 E N 0.336 120.554 120.200 0.030 0.000 2.072 872 E HA -0.158 4.032 4.350 -0.268 0.000 0.191 872 E C 2.109 178.782 176.600 0.123 0.000 0.985 872 E CA 1.076 57.523 56.400 0.079 0.000 0.801 872 E CB -0.041 29.689 29.700 0.051 0.000 0.750 872 E HN 0.324 nan 8.360 nan 0.000 0.452 873 L N 0.032 121.281 121.223 0.044 0.000 2.093 873 L HA -0.178 4.001 4.340 -0.268 0.000 0.208 873 L C 2.317 179.323 176.870 0.227 0.000 1.085 873 L CA 1.220 56.116 54.840 0.093 0.000 0.755 873 L CB -0.534 41.499 42.059 -0.043 0.000 0.904 873 L HN 0.238 nan 8.230 nan 0.000 0.435 874 H N -1.052 118.080 119.070 0.103 0.000 2.319 874 H HA -0.252 4.144 4.556 -0.266 0.000 0.299 874 H C 2.408 177.859 175.328 0.205 0.000 1.092 874 H CA 1.360 57.479 56.048 0.118 0.000 1.302 874 H CB 0.226 30.005 29.762 0.028 0.000 1.373 874 H HN 0.227 nan 8.280 nan 0.000 0.497 875 Q N 0.332 120.324 119.800 0.321 0.000 2.084 875 Q HA -0.164 4.016 4.340 -0.268 0.000 0.202 875 Q C 2.000 178.217 176.000 0.363 0.000 0.978 875 Q CA 1.569 57.544 55.803 0.288 0.000 0.844 875 Q CB -0.326 28.542 28.738 0.215 0.000 0.898 875 Q HN 0.458 nan 8.270 nan 0.000 0.426 876 F N -0.269 119.812 119.950 0.218 0.000 2.075 876 F HA -0.182 4.186 4.527 -0.265 0.000 0.297 876 F C 2.379 178.328 175.800 0.249 0.000 1.113 876 F CA 1.950 60.074 58.000 0.208 0.000 1.218 876 F CB -0.756 38.345 39.000 0.169 0.000 0.984 876 F HN 0.109 nan 8.300 nan 0.000 0.472 877 T N -0.107 114.716 114.554 0.449 0.000 2.788 877 T HA -0.250 3.940 4.350 -0.268 0.000 0.268 877 T C 1.805 176.658 174.700 0.254 0.000 1.044 877 T CA 1.641 63.990 62.100 0.415 0.000 1.139 877 T CB -0.735 68.451 68.868 0.530 0.000 0.867 877 T HN 0.344 nan 8.240 nan 0.000 0.454 878 F N 2.451 122.471 119.950 0.115 0.000 2.026 878 F HA -0.106 4.260 4.527 -0.268 0.000 0.296 878 F C 2.007 177.767 175.800 -0.067 0.000 1.133 878 F CA 2.111 60.121 58.000 0.018 0.000 1.188 878 F CB -0.718 38.308 39.000 0.044 0.000 0.968 878 F HN 0.157 nan 8.300 nan 0.000 0.476 879 D N 0.638 120.942 120.400 -0.159 0.000 2.123 879 D HA -0.205 4.274 4.640 -0.268 0.000 0.196 879 D C 2.249 178.353 176.300 -0.327 0.000 0.992 879 D CA 1.551 55.367 54.000 -0.306 0.000 0.833 879 D CB -0.917 39.811 40.800 -0.121 0.000 0.954 879 D HN 0.342 nan 8.370 nan 0.000 0.455 880 L N 0.475 121.528 121.223 -0.283 0.000 2.127 880 L HA -0.100 4.079 4.340 -0.268 0.000 0.211 880 L C 2.002 178.750 176.870 -0.202 0.000 1.089 880 L CA 1.244 55.984 54.840 -0.166 0.000 0.757 880 L CB -0.604 41.429 42.059 -0.044 0.000 0.899 880 L HN 0.021 nan 8.230 nan 0.000 0.434 881 L N -1.013 119.939 121.223 -0.451 0.000 2.109 881 L HA -0.107 4.072 4.340 -0.268 0.000 0.207 881 L C 2.293 178.822 176.870 -0.568 0.000 1.086 881 L CA 1.421 55.752 54.840 -0.849 0.000 0.760 881 L CB -0.502 41.009 42.059 -0.913 0.000 0.910 881 L HN 0.187 nan 8.230 nan 0.000 0.437 882 I N 0.726 120.981 120.570 -0.525 0.000 2.208 882 I HA -0.243 3.766 4.170 -0.268 0.000 0.245 882 I C 1.562 177.525 176.117 -0.257 0.000 1.097 882 I CA 1.491 62.539 61.300 -0.419 0.000 1.363 882 I CB -1.214 36.492 38.000 -0.490 0.000 1.051 882 I HN 0.491 nan 8.210 nan 0.000 0.413 883 K N 0.524 120.795 120.400 -0.214 0.000 2.861 883 K HA 0.275 4.434 4.320 -0.268 0.000 0.210 883 K C 1.139 177.697 176.600 -0.071 0.000 1.112 883 K CA 0.100 56.323 56.287 -0.108 0.000 1.076 883 K CB 0.181 32.636 32.500 -0.074 0.000 0.853 883 K HN 0.119 nan 8.250 nan 0.000 0.463 884 S N 0.422 116.029 115.700 -0.156 0.000 2.383 884 S HA -0.164 4.145 4.470 -0.268 0.000 0.227 884 S C 1.567 176.129 174.600 -0.064 0.000 1.026 884 S CA 0.710 58.847 58.200 -0.105 0.000 0.981 884 S CB -0.581 62.483 63.200 -0.226 0.000 0.818 884 S HN 0.447 nan 8.310 nan 0.000 0.472 885 H N 0.870 119.945 119.070 0.008 0.000 2.428 885 H HA 0.206 4.601 4.556 -0.267 0.000 0.296 885 H C 1.917 177.259 175.328 0.023 0.000 1.062 885 H CA 1.391 57.448 56.048 0.015 0.000 1.350 885 H CB -0.244 29.516 29.762 -0.004 0.000 1.403 885 H HN 0.366 nan 8.280 nan 0.000 0.533 886 M N 0.567 120.247 119.600 0.132 0.000 2.319 886 M HA -0.050 4.269 4.480 -0.268 0.000 0.265 886 M C 1.976 178.331 176.300 0.091 0.000 1.068 886 M CA 0.691 56.044 55.300 0.088 0.000 1.118 886 M CB -0.583 32.048 32.600 0.052 0.000 1.395 886 M HN 0.155 nan 8.290 nan 0.000 0.435 887 V N -4.082 115.900 119.914 0.113 0.000 3.621 887 V HA 0.282 4.241 4.120 -0.268 0.000 0.285 887 V C 0.667 176.850 176.094 0.148 0.000 1.346 887 V CA -0.148 62.250 62.300 0.163 0.000 1.104 887 V CB -0.463 31.523 31.823 0.273 0.000 0.913 887 V HN 0.403 nan 8.190 nan 0.000 0.432 888 S N -0.016 115.754 115.700 0.116 0.000 3.628 888 S HA -0.121 4.188 4.470 -0.268 0.000 0.373 888 S C 0.024 174.660 174.600 0.060 0.000 0.968 888 S CA 0.757 59.015 58.200 0.097 0.000 1.215 888 S CB -1.426 61.825 63.200 0.084 0.000 0.912 888 S HN 0.744 nan 8.310 nan 0.000 0.495 889 V N 2.201 122.149 119.914 0.056 0.000 2.378 889 V HA 0.299 4.259 4.120 -0.268 0.000 0.288 889 V C 0.339 176.468 176.094 0.058 0.000 1.016 889 V CA -0.965 61.337 62.300 0.003 0.000 0.840 889 V CB 1.693 33.510 31.823 -0.010 0.000 0.994 889 V HN 0.388 nan 8.190 nan 0.000 0.431 890 D N 3.989 124.379 120.400 -0.017 0.000 2.350 890 D HA 0.314 4.793 4.640 -0.268 0.000 0.249 890 D C -0.786 175.471 176.300 -0.072 0.000 1.119 890 D CA 0.433 54.437 54.000 0.008 0.000 0.886 890 D CB 1.411 42.199 40.800 -0.020 0.000 1.195 890 D HN 0.293 nan 8.370 nan 0.000 0.437 891 F N 2.020 121.928 119.950 -0.071 0.000 2.445 891 F HA 0.271 4.637 4.527 -0.268 0.000 0.348 891 F C -1.838 173.929 175.800 -0.056 0.000 1.125 891 F CA -1.919 56.040 58.000 -0.068 0.000 0.983 891 F CB 1.634 40.583 39.000 -0.085 0.000 1.198 891 F HN 0.015 nan 8.300 nan 0.000 0.436 892 P HA -0.027 nan 4.420 nan 0.000 0.267 892 P C 0.993 178.317 177.300 0.040 0.000 1.201 892 P CA 0.140 63.248 63.100 0.013 0.000 0.775 892 P CB 0.773 32.450 31.700 -0.038 0.000 0.854 893 E N 1.407 121.617 120.200 0.016 0.000 2.035 893 E HA -0.284 3.905 4.350 -0.268 0.000 0.204 893 E C 1.670 178.266 176.600 -0.006 0.000 1.025 893 E CA 1.683 58.089 56.400 0.010 0.000 0.835 893 E CB -0.237 29.462 29.700 -0.001 0.000 0.764 893 E HN 0.373 nan 8.360 nan 0.000 0.457 894 M N -0.302 119.279 119.600 -0.032 0.000 2.082 894 M HA -0.234 4.085 4.480 -0.268 0.000 0.258 894 M C 2.348 178.593 176.300 -0.091 0.000 1.069 894 M CA 1.652 56.912 55.300 -0.068 0.000 1.102 894 M CB -0.071 32.474 32.600 -0.091 0.000 1.336 894 M HN 0.262 nan 8.290 nan 0.000 0.404 895 M N -0.613 118.939 119.600 -0.080 0.000 2.149 895 M HA -0.173 4.146 4.480 -0.268 0.000 0.261 895 M C 2.320 178.661 176.300 0.068 0.000 1.064 895 M CA 1.868 57.131 55.300 -0.062 0.000 1.102 895 M CB -1.379 31.223 32.600 0.002 0.000 1.369 895 M HN 0.438 nan 8.290 nan 0.000 0.408 896 A N -0.291 122.582 122.820 0.088 0.000 1.930 896 A HA -0.144 4.016 4.320 -0.268 0.000 0.217 896 A C 2.057 179.636 177.584 -0.008 0.000 1.175 896 A CA 1.452 53.512 52.037 0.038 0.000 0.627 896 A CB -0.510 18.505 19.000 0.025 0.000 0.815 896 A HN 0.555 nan 8.150 nan 0.000 0.443 897 E N -0.424 119.769 120.200 -0.012 0.000 2.072 897 E HA -0.055 4.134 4.350 -0.268 0.000 0.190 897 E C 1.839 178.435 176.600 -0.007 0.000 0.982 897 E CA 0.966 57.358 56.400 -0.014 0.000 0.803 897 E CB -0.189 29.497 29.700 -0.024 0.000 0.755 897 E HN 0.673 nan 8.360 nan 0.000 0.453 898 I N 0.950 121.502 120.570 -0.031 0.000 2.252 898 I HA -0.223 3.786 4.170 -0.268 0.000 0.245 898 I C 2.163 178.340 176.117 0.101 0.000 1.102 898 I CA 0.981 62.273 61.300 -0.014 0.000 1.385 898 I CB -0.063 37.843 38.000 -0.157 0.000 1.064 898 I HN 0.090 nan 8.210 nan 0.000 0.414 899 I N 0.284 120.928 120.570 0.124 0.000 2.830 899 I HA -0.180 3.829 4.170 -0.268 0.000 0.263 899 I C 2.269 178.495 176.117 0.181 0.000 1.230 899 I CA 1.163 62.595 61.300 0.220 0.000 1.480 899 I CB -0.201 37.943 38.000 0.239 0.000 1.095 899 I HN 0.296 nan 8.210 nan 0.000 0.455 900 S N -1.227 114.535 115.700 0.103 0.000 2.506 900 S HA 0.130 4.440 4.470 -0.268 0.000 0.219 900 S C 1.490 176.145 174.600 0.092 0.000 1.031 900 S CA -0.047 58.215 58.200 0.103 0.000 0.911 900 S CB 0.247 63.462 63.200 0.025 0.000 0.812 900 S HN 0.157 nan 8.310 nan 0.000 0.497 901 V N 1.166 121.122 119.914 0.070 0.000 2.806 901 V HA 0.099 4.059 4.120 -0.268 0.000 0.239 901 V C 2.534 178.674 176.094 0.078 0.000 1.113 901 V CA 0.613 62.947 62.300 0.057 0.000 1.137 901 V CB -0.217 31.624 31.823 0.029 0.000 0.865 901 V HN 0.294 nan 8.190 nan 0.000 0.482 902 Q N 0.287 120.141 119.800 0.091 0.000 2.008 902 Q HA -0.009 4.170 4.340 -0.268 0.000 0.196 902 Q C 2.404 178.523 176.000 0.199 0.000 0.973 902 Q CA 1.406 57.302 55.803 0.155 0.000 0.826 902 Q CB -0.960 27.825 28.738 0.078 0.000 0.894 902 Q HN 0.441 nan 8.270 nan 0.000 0.439 903 V N 2.410 122.412 119.914 0.147 0.000 2.250 903 V HA -0.247 3.713 4.120 -0.268 0.000 0.250 903 V C -0.617 175.432 176.094 -0.074 0.000 1.060 903 V CA 2.483 64.789 62.300 0.010 0.000 1.030 903 V CB -1.907 29.967 31.823 0.086 0.000 0.643 903 V HN 0.227 nan 8.190 nan 0.000 0.445 904 P HA -0.189 nan 4.420 nan 0.000 0.217 904 P C 1.543 178.772 177.300 -0.119 0.000 1.148 904 P CA 1.513 64.517 63.100 -0.160 0.000 0.834 904 P CB -0.099 31.567 31.700 -0.057 0.000 0.783 905 K N -1.158 119.218 120.400 -0.040 0.000 2.211 905 K HA -0.042 4.117 4.320 -0.268 0.000 0.203 905 K C 1.945 178.477 176.600 -0.113 0.000 1.050 905 K CA 0.959 57.218 56.287 -0.047 0.000 0.945 905 K CB -0.359 32.157 32.500 0.026 0.000 0.732 905 K HN 0.226 nan 8.250 nan 0.000 0.451 906 I N 0.711 121.202 120.570 -0.131 0.000 2.277 906 I HA -0.209 3.800 4.170 -0.268 0.000 0.243 906 I C 1.885 177.930 176.117 -0.120 0.000 1.094 906 I CA 0.956 62.164 61.300 -0.154 0.000 1.393 906 I CB -0.099 37.788 38.000 -0.188 0.000 1.078 906 I HN 0.053 nan 8.210 nan 0.000 0.417 907 L N 0.475 121.608 121.223 -0.150 0.000 2.376 907 L HA -0.099 4.080 4.340 -0.268 0.000 0.219 907 L C 2.475 179.266 176.870 -0.132 0.000 1.133 907 L CA 1.067 55.819 54.840 -0.147 0.000 0.816 907 L CB -0.584 41.318 42.059 -0.262 0.000 0.933 907 L HN 0.336 nan 8.230 nan 0.000 0.449 908 S N -1.197 114.426 115.700 -0.128 0.000 2.503 908 S HA 0.196 4.506 4.470 -0.268 0.000 0.217 908 S C 1.585 176.142 174.600 -0.072 0.000 0.999 908 S CA 0.453 58.596 58.200 -0.096 0.000 0.914 908 S CB 0.673 63.820 63.200 -0.089 0.000 0.782 908 S HN 0.492 nan 8.310 nan 0.000 0.520 909 G N 1.397 110.150 108.800 -0.077 0.000 2.213 909 G HA2 -0.252 3.547 3.960 -0.268 0.000 0.226 909 G HA3 -0.252 3.547 3.960 -0.268 0.000 0.226 909 G C 0.846 175.698 174.900 -0.080 0.000 0.992 909 G CA 0.289 45.350 45.100 -0.065 0.000 0.632 909 G HN 0.462 nan 8.290 nan 0.000 0.511 910 K N -0.401 119.944 120.400 -0.092 0.000 2.097 910 K HA 0.174 4.333 4.320 -0.268 0.000 0.206 910 K C 0.752 177.256 176.600 -0.160 0.000 1.049 910 K CA 1.510 57.735 56.287 -0.103 0.000 0.933 910 K CB 0.090 32.539 32.500 -0.086 0.000 0.717 910 K HN 0.307 nan 8.250 nan 0.000 0.442 911 V N 2.272 122.055 119.914 -0.218 0.000 2.378 911 V HA 0.214 4.173 4.120 -0.268 0.000 0.288 911 V C -0.682 175.279 176.094 -0.221 0.000 1.016 911 V CA -0.754 61.347 62.300 -0.332 0.000 0.840 911 V CB 1.454 32.875 31.823 -0.670 0.000 0.994 911 V HN 0.091 nan 8.190 nan 0.000 0.431 912 K N 5.512 125.811 120.400 -0.168 0.000 2.259 912 K HA 0.605 4.764 4.320 -0.268 0.000 0.252 912 K C -2.772 173.779 176.600 -0.081 0.000 0.936 912 K CA -1.851 54.386 56.287 -0.083 0.000 0.810 912 K CB 2.420 34.900 32.500 -0.033 0.000 1.143 912 K HN 0.336 nan 8.250 nan 0.000 0.427 913 P HA 0.113 nan 4.420 nan 0.000 0.273 913 P C -0.643 176.583 177.300 -0.123 0.000 1.250 913 P CA -0.166 62.851 63.100 -0.137 0.000 0.793 913 P CB 0.525 32.071 31.700 -0.256 0.000 1.011 914 I N 1.650 122.104 120.570 -0.193 0.000 2.371 914 I HA 0.238 4.247 4.170 -0.268 0.000 0.282 914 I C -0.335 175.626 176.117 -0.261 0.000 1.031 914 I CA -0.563 60.646 61.300 -0.151 0.000 1.180 914 I CB 0.109 38.039 38.000 -0.116 0.000 1.336 914 I HN 0.279 nan 8.210 nan 0.000 0.467 915 Y N 4.530 124.763 120.300 -0.111 0.000 2.301 915 Y HA 0.212 4.600 4.550 -0.270 0.000 0.325 915 Y C 0.805 176.628 175.900 -0.129 0.000 1.203 915 Y CA 0.016 58.076 58.100 -0.067 0.000 1.255 915 Y CB 0.873 39.344 38.460 0.018 0.000 1.232 915 Y HN 0.407 nan 8.280 nan 0.000 0.501 916 F N -0.586 119.450 119.950 0.143 0.000 2.219 916 F HA -0.029 4.337 4.527 -0.267 0.000 0.294 916 F C 1.162 176.855 175.800 -0.178 0.000 1.086 916 F CA 0.887 58.857 58.000 -0.051 0.000 1.330 916 F CB 0.150 39.058 39.000 -0.154 0.000 1.047 916 F HN 0.472 nan 8.300 nan 0.000 0.495 917 H N -1.209 118.047 119.070 0.312 0.000 2.615 917 H HA 0.424 4.822 4.556 -0.262 0.000 0.346 917 H C -0.206 175.182 175.328 0.101 0.000 1.200 917 H CA -0.513 55.648 56.048 0.187 0.000 1.264 917 H CB 1.190 31.036 29.762 0.139 0.000 1.699 917 H HN -0.117 nan 8.280 nan 0.000 0.567 918 T N 0.000 114.658 114.554 0.174 0.000 3.816 918 T HA 0.000 4.189 4.350 -0.268 0.000 0.228 918 T CA 0.000 62.117 62.100 0.029 0.000 1.349 918 T CB 0.000 68.885 68.868 0.029 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658