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 2q7j_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 IIAXXRKNPT SCSRRFYQLT KLLDSVQPIA DATA SEQUENCE RELHQFTFDL LIKSHMVSVD FPEMMAEIIS VQVPKILSGK VKPIYFHTQ 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 0.065 0.000 1.155 671 P CA 0.000 63.133 63.100 0.056 0.000 0.800 671 P CB 0.000 31.733 31.700 0.054 0.000 0.726 672 I N -0.157 120.452 120.570 0.065 0.000 2.151 672 I HA -0.224 3.676 4.170 -0.451 0.000 0.243 672 I C 2.003 178.167 176.117 0.079 0.000 1.080 672 I CA 1.409 62.745 61.300 0.060 0.000 1.339 672 I CB -0.755 37.279 38.000 0.057 0.000 1.039 672 I HN 0.205 nan 8.210 nan 0.000 0.409 673 F N 1.418 121.347 119.950 -0.036 0.000 2.113 673 F HA -0.167 4.089 4.527 -0.452 0.000 0.297 673 F C 2.479 178.266 175.800 -0.021 0.000 1.103 673 F CA 1.520 59.488 58.000 -0.053 0.000 1.248 673 F CB -0.348 38.595 39.000 -0.096 0.000 0.999 673 F HN -0.121 nan 8.300 nan 0.000 0.475 674 L N 0.089 121.358 121.223 0.077 0.000 2.083 674 L HA -0.268 3.802 4.340 -0.451 0.000 0.209 674 L C 2.227 179.069 176.870 -0.045 0.000 1.083 674 L CA 1.189 56.028 54.840 -0.001 0.000 0.752 674 L CB -0.807 41.303 42.059 0.084 0.000 0.899 674 L HN 0.178 nan 8.230 nan 0.000 0.433 675 N N -0.231 118.459 118.700 -0.017 0.000 2.061 675 N HA -0.185 4.284 4.740 -0.451 0.000 0.193 675 N C 1.804 177.285 175.510 -0.049 0.000 1.030 675 N CA 1.431 54.471 53.050 -0.017 0.000 0.856 675 N CB -0.617 37.869 38.487 -0.001 0.000 1.023 675 N HN 0.096 nan 8.380 nan 0.000 0.424 676 V N 1.602 121.456 119.914 -0.100 0.000 2.261 676 V HA -0.179 3.670 4.120 -0.451 0.000 0.246 676 V C 2.416 178.431 176.094 -0.131 0.000 1.047 676 V CA 1.261 63.487 62.300 -0.123 0.000 1.015 676 V CB -0.591 31.129 31.823 -0.172 0.000 0.642 676 V HN 0.258 nan 8.190 nan 0.000 0.446 677 L N -0.125 120.964 121.223 -0.225 0.000 2.042 677 L HA -0.234 3.835 4.340 -0.451 0.000 0.210 677 L C 2.627 179.501 176.870 0.007 0.000 1.076 677 L CA 2.200 56.967 54.840 -0.122 0.000 0.749 677 L CB -0.677 41.268 42.059 -0.190 0.000 0.893 677 L HN 0.482 nan 8.230 nan 0.000 0.432 678 E N 0.572 120.767 120.200 -0.008 0.000 2.051 678 E HA -0.250 3.829 4.350 -0.451 0.000 0.192 678 E C 2.220 178.845 176.600 0.042 0.000 0.991 678 E CA 1.298 57.717 56.400 0.032 0.000 0.799 678 E CB -0.004 29.712 29.700 0.027 0.000 0.748 678 E HN 0.440 nan 8.360 nan 0.000 0.449 679 A N 1.489 124.323 122.820 0.023 0.000 1.933 679 A HA -0.144 3.905 4.320 -0.451 0.000 0.218 679 A C 2.198 179.815 177.584 0.056 0.000 1.175 679 A CA 1.559 53.614 52.037 0.030 0.000 0.628 679 A CB -0.768 18.239 19.000 0.011 0.000 0.814 679 A HN 0.566 nan 8.150 nan 0.000 0.444 680 I N -2.781 117.836 120.570 0.078 0.000 3.793 680 I HA 0.224 4.124 4.170 -0.451 0.000 0.315 680 I C 0.515 176.786 176.117 0.257 0.000 1.275 680 I CA -0.053 61.332 61.300 0.142 0.000 1.214 680 I CB -0.172 37.886 38.000 0.096 0.000 1.018 680 I HN 0.105 nan 8.210 nan 0.000 0.439 681 E N 3.950 124.262 120.200 0.188 0.000 2.417 681 E HA 0.214 4.293 4.350 -0.451 0.000 0.261 681 E C -2.116 174.526 176.600 0.071 0.000 1.000 681 E CA -1.708 54.771 56.400 0.131 0.000 0.919 681 E CB 0.231 29.984 29.700 0.088 0.000 0.955 681 E HN 0.231 nan 8.360 nan 0.000 0.455 682 P HA 0.134 nan 4.420 nan 0.000 0.267 682 P C -0.012 177.248 177.300 -0.066 0.000 1.200 682 P CA -0.046 63.038 63.100 -0.027 0.000 0.772 682 P CB 0.907 32.535 31.700 -0.120 0.000 0.855 683 G N 0.683 109.432 108.800 -0.085 0.000 2.494 683 G HA2 0.325 4.014 3.960 -0.451 0.000 0.270 683 G HA3 0.325 4.014 3.960 -0.451 0.000 0.270 683 G C -0.551 174.269 174.900 -0.134 0.000 1.423 683 G CA -0.624 44.430 45.100 -0.075 0.000 1.055 683 G HN 0.398 nan 8.290 nan 0.000 0.536 684 V N -0.293 119.575 119.914 -0.077 0.000 2.585 684 V HA 0.253 4.103 4.120 -0.451 0.000 0.296 684 V C 0.144 176.186 176.094 -0.086 0.000 1.035 684 V CA -0.076 62.193 62.300 -0.052 0.000 1.084 684 V CB 1.006 32.829 31.823 -0.001 0.000 0.953 684 V HN 0.349 nan 8.190 nan 0.000 0.483 685 V N 4.522 124.393 119.914 -0.072 0.000 2.487 685 V HA 0.358 4.208 4.120 -0.451 0.000 0.298 685 V C -0.009 176.089 176.094 0.007 0.000 1.028 685 V CA -0.568 61.701 62.300 -0.051 0.000 0.860 685 V CB 1.665 33.438 31.823 -0.084 0.000 0.991 685 V HN 1.000 nan 8.190 nan 0.000 0.427 686 C N 3.030 122.343 119.300 0.021 0.000 2.364 686 C HA 0.637 4.826 4.460 -0.451 0.000 0.356 686 C C 1.688 176.694 174.990 0.026 0.000 1.201 686 C CA 0.151 59.182 59.018 0.022 0.000 2.227 686 C CB 1.262 29.016 27.740 0.023 0.000 2.387 686 C HN 1.030 nan 8.230 nan 0.000 0.546 687 A N 1.079 123.914 122.820 0.024 0.000 2.081 687 A HA 0.437 4.486 4.320 -0.451 0.000 0.214 687 A C 1.713 179.319 177.584 0.037 0.000 1.158 687 A CA 1.069 53.120 52.037 0.023 0.000 0.724 687 A CB -0.735 18.272 19.000 0.012 0.000 0.826 687 A HN 2.108 nan 8.150 nan 0.000 0.463 688 G N -1.198 107.628 108.800 0.044 0.000 2.136 688 G HA2 -0.283 3.406 3.960 -0.451 0.000 0.242 688 G HA3 -0.283 3.406 3.960 -0.451 0.000 0.242 688 G C 0.056 174.984 174.900 0.045 0.000 0.989 688 G CA 0.462 45.582 45.100 0.033 0.000 0.682 688 G HN 0.967 nan 8.290 nan 0.000 0.522 689 H N 0.896 119.954 119.070 -0.019 0.000 2.683 689 H HA 0.477 4.763 4.556 -0.450 0.000 0.339 689 H C -0.009 175.311 175.328 -0.013 0.000 1.081 689 H CA 0.069 56.107 56.048 -0.018 0.000 1.432 689 H CB 1.008 30.764 29.762 -0.009 0.000 1.462 689 H HN 0.091 nan 8.280 nan 0.000 0.557 690 D N 3.558 123.621 120.400 -0.561 0.000 2.374 690 D HA -0.009 4.361 4.640 -0.451 0.000 0.240 690 D C 0.209 176.278 176.300 -0.385 0.000 1.229 690 D CA 0.024 53.804 54.000 -0.366 0.000 0.895 690 D CB 0.161 40.798 40.800 -0.272 0.000 1.046 690 D HN 0.597 nan 8.370 nan 0.000 0.498 691 N N 3.171 121.809 118.700 -0.104 0.000 2.463 691 N HA -0.053 4.416 4.740 -0.451 0.000 0.181 691 N C 0.775 176.283 175.510 -0.004 0.000 1.078 691 N CA 0.146 53.214 53.050 0.030 0.000 0.902 691 N CB 0.228 38.767 38.487 0.087 0.000 0.970 691 N HN 0.489 nan 8.380 nan 0.000 0.451 692 N N 0.869 119.546 118.700 -0.039 0.000 2.512 692 N HA -0.045 4.424 4.740 -0.451 0.000 0.183 692 N C 0.145 175.638 175.510 -0.028 0.000 1.073 692 N CA 0.632 53.666 53.050 -0.028 0.000 0.911 692 N CB 0.290 38.759 38.487 -0.031 0.000 0.964 692 N HN 0.309 nan 8.380 nan 0.000 0.447 693 Q N 1.319 121.091 119.800 -0.046 0.000 2.222 693 Q HA 0.359 4.429 4.340 -0.451 0.000 0.252 693 Q C -2.088 173.919 176.000 0.011 0.000 0.926 693 Q CA -1.756 54.029 55.803 -0.030 0.000 0.899 693 Q CB 0.830 29.531 28.738 -0.061 0.000 1.250 693 Q HN 0.125 nan 8.270 nan 0.000 0.441 694 P HA 0.008 nan 4.420 nan 0.000 0.268 694 P C -0.573 176.783 177.300 0.094 0.000 1.208 694 P CA -0.081 63.055 63.100 0.061 0.000 0.777 694 P CB 0.605 32.338 31.700 0.055 0.000 0.875 695 D N 0.350 120.835 120.400 0.142 0.000 2.414 695 D HA 0.244 4.613 4.640 -0.451 0.000 0.242 695 D C 0.535 176.901 176.300 0.111 0.000 1.129 695 D CA 0.595 54.679 54.000 0.140 0.000 0.885 695 D CB 0.441 41.341 40.800 0.166 0.000 1.198 695 D HN 0.412 nan 8.370 nan 0.000 0.437 696 S N 0.733 116.483 115.700 0.083 0.000 2.556 696 S HA 0.247 4.446 4.470 -0.451 0.000 0.271 696 S C 0.462 175.121 174.600 0.098 0.000 1.135 696 S CA -0.900 57.355 58.200 0.092 0.000 0.858 696 S CB 0.892 64.145 63.200 0.088 0.000 1.114 696 S HN 0.292 nan 8.310 nan 0.000 0.468 697 F N 2.777 122.722 119.950 -0.008 0.000 2.091 697 F HA -0.043 4.213 4.527 -0.452 0.000 0.299 697 F C 2.333 178.148 175.800 0.024 0.000 1.103 697 F CA 2.482 60.484 58.000 0.004 0.000 1.228 697 F CB -0.850 38.157 39.000 0.011 0.000 0.984 697 F HN 0.841 nan 8.300 nan 0.000 0.477 698 A N 0.237 123.013 122.820 -0.074 0.000 1.898 698 A HA 0.015 4.064 4.320 -0.451 0.000 0.216 698 A C 2.407 179.899 177.584 -0.154 0.000 1.181 698 A CA 1.779 53.710 52.037 -0.177 0.000 0.620 698 A CB -1.545 17.453 19.000 -0.003 0.000 0.819 698 A HN 0.543 nan 8.150 nan 0.000 0.442 699 A N -0.399 122.393 122.820 -0.047 0.000 1.897 699 A HA 0.079 4.128 4.320 -0.451 0.000 0.215 699 A C 2.161 179.776 177.584 0.052 0.000 1.181 699 A CA 1.281 53.334 52.037 0.026 0.000 0.620 699 A CB -0.529 18.526 19.000 0.091 0.000 0.821 699 A HN 0.446 nan 8.150 nan 0.000 0.443 700 L N -0.562 120.648 121.223 -0.021 0.000 2.017 700 L HA -0.144 3.926 4.340 -0.451 0.000 0.208 700 L C 2.473 179.257 176.870 -0.143 0.000 1.073 700 L CA 0.736 55.522 54.840 -0.090 0.000 0.745 700 L CB -0.420 41.583 42.059 -0.093 0.000 0.894 700 L HN 0.295 nan 8.230 nan 0.000 0.432 701 L N -0.800 120.264 121.223 -0.265 0.000 2.109 701 L HA -0.122 3.947 4.340 -0.451 0.000 0.207 701 L C 2.695 179.376 176.870 -0.314 0.000 1.086 701 L CA 1.449 56.095 54.840 -0.324 0.000 0.760 701 L CB -1.062 40.680 42.059 -0.528 0.000 0.910 701 L HN 0.238 nan 8.230 nan 0.000 0.437 702 S N -0.303 115.233 115.700 -0.274 0.000 2.370 702 S HA -0.165 4.035 4.470 -0.451 0.000 0.226 702 S C 2.199 176.707 174.600 -0.153 0.000 1.033 702 S CA 1.555 59.622 58.200 -0.222 0.000 1.011 702 S CB -0.068 63.048 63.200 -0.139 0.000 0.852 702 S HN 0.386 nan 8.310 nan 0.000 0.457 703 S N 1.423 117.073 115.700 -0.082 0.000 2.368 703 S HA 0.083 4.282 4.470 -0.451 0.000 0.224 703 S C 1.795 176.320 174.600 -0.126 0.000 1.029 703 S CA 0.755 58.934 58.200 -0.034 0.000 0.988 703 S CB -0.361 62.903 63.200 0.107 0.000 0.838 703 S HN 0.351 nan 8.310 nan 0.000 0.462 704 L N 1.620 122.716 121.223 -0.211 0.000 2.046 704 L HA -0.149 3.920 4.340 -0.451 0.000 0.208 704 L C 2.210 178.965 176.870 -0.191 0.000 1.077 704 L CA 0.924 55.596 54.840 -0.280 0.000 0.747 704 L CB -0.643 41.181 42.059 -0.392 0.000 0.896 704 L HN 0.256 nan 8.230 nan 0.000 0.432 705 N N -0.109 118.457 118.700 -0.222 0.000 2.120 705 N HA -0.227 4.242 4.740 -0.451 0.000 0.188 705 N C 1.808 177.235 175.510 -0.137 0.000 1.024 705 N CA 1.315 54.230 53.050 -0.224 0.000 0.852 705 N CB -0.206 38.008 38.487 -0.455 0.000 1.003 705 N HN 0.290 nan 8.380 nan 0.000 0.424 706 E N 0.884 121.013 120.200 -0.118 0.000 2.072 706 E HA -0.088 3.991 4.350 -0.451 0.000 0.191 706 E C 1.871 178.444 176.600 -0.045 0.000 0.985 706 E CA 0.510 56.870 56.400 -0.068 0.000 0.801 706 E CB -0.479 29.192 29.700 -0.049 0.000 0.750 706 E HN 0.210 nan 8.360 nan 0.000 0.452 707 L N 0.157 121.351 121.223 -0.049 0.000 2.042 707 L HA -0.000 4.069 4.340 -0.451 0.000 0.210 707 L C 2.197 179.066 176.870 -0.002 0.000 1.076 707 L CA 2.441 57.270 54.840 -0.019 0.000 0.749 707 L CB -1.107 40.931 42.059 -0.035 0.000 0.893 707 L HN 0.266 nan 8.230 nan 0.000 0.432 708 G N -1.264 107.523 108.800 -0.020 0.000 2.440 708 G HA2 -0.357 3.332 3.960 -0.451 0.000 0.218 708 G HA3 -0.357 3.332 3.960 -0.451 0.000 0.218 708 G C 1.489 176.343 174.900 -0.076 0.000 1.154 708 G CA 0.908 45.998 45.100 -0.017 0.000 0.767 708 G HN 0.483 nan 8.290 nan 0.000 0.552 709 E N 0.414 120.565 120.200 -0.081 0.000 2.051 709 E HA -0.087 3.993 4.350 -0.451 0.000 0.192 709 E C 2.653 179.232 176.600 -0.035 0.000 0.991 709 E CA 1.055 57.407 56.400 -0.080 0.000 0.799 709 E CB -0.138 29.527 29.700 -0.058 0.000 0.748 709 E HN 0.428 nan 8.360 nan 0.000 0.449 710 R N -0.297 120.205 120.500 0.003 0.000 2.075 710 R HA -0.085 3.984 4.340 -0.451 0.000 0.232 710 R C 2.500 178.879 176.300 0.131 0.000 1.126 710 R CA 1.433 57.568 56.100 0.058 0.000 0.963 710 R CB -0.193 30.149 30.300 0.071 0.000 0.858 710 R HN 0.262 nan 8.270 nan 0.000 0.435 711 Q N 0.649 120.510 119.800 0.101 0.000 2.167 711 Q HA -0.090 3.979 4.340 -0.451 0.000 0.202 711 Q C 2.298 178.362 176.000 0.107 0.000 0.970 711 Q CA 1.042 56.920 55.803 0.125 0.000 0.855 711 Q CB -0.098 28.694 28.738 0.090 0.000 0.911 711 Q HN 0.407 nan 8.270 nan 0.000 0.438 712 L N -0.077 121.162 121.223 0.027 0.000 2.042 712 L HA -0.199 3.871 4.340 -0.451 0.000 0.210 712 L C 2.443 179.318 176.870 0.009 0.000 1.076 712 L CA 0.883 55.713 54.840 -0.017 0.000 0.749 712 L CB -0.571 41.405 42.059 -0.138 0.000 0.893 712 L HN 0.036 nan 8.230 nan 0.000 0.432 713 V N -0.807 119.100 119.914 -0.013 0.000 2.287 713 V HA -0.348 3.502 4.120 -0.451 0.000 0.248 713 V C 2.480 178.530 176.094 -0.073 0.000 1.053 713 V CA 1.814 64.075 62.300 -0.065 0.000 1.027 713 V CB -0.810 30.938 31.823 -0.125 0.000 0.646 713 V HN 0.482 nan 8.190 nan 0.000 0.447 714 H N -0.806 118.279 119.070 0.025 0.000 2.389 714 H HA -0.049 4.237 4.556 -0.450 0.000 0.299 714 H C 2.387 177.766 175.328 0.085 0.000 1.081 714 H CA 1.730 57.804 56.048 0.043 0.000 1.345 714 H CB -0.069 29.703 29.762 0.018 0.000 1.393 714 H HN 0.317 nan 8.280 nan 0.000 0.520 715 V N 0.597 120.624 119.914 0.189 0.000 2.407 715 V HA -0.190 3.659 4.120 -0.451 0.000 0.248 715 V C 2.737 178.971 176.094 0.232 0.000 1.055 715 V CA 1.061 63.495 62.300 0.224 0.000 1.049 715 V CB -0.506 31.418 31.823 0.168 0.000 0.662 715 V HN 0.165 nan 8.190 nan 0.000 0.455 716 V N -0.147 119.834 119.914 0.112 0.000 2.295 716 V HA -0.286 3.563 4.120 -0.451 0.000 0.246 716 V C 2.438 178.548 176.094 0.026 0.000 1.049 716 V CA 2.096 64.424 62.300 0.046 0.000 1.024 716 V CB -0.699 31.141 31.823 0.028 0.000 0.648 716 V HN 0.540 nan 8.190 nan 0.000 0.447 717 K N -1.252 119.183 120.400 0.057 0.000 2.057 717 K HA -0.248 3.801 4.320 -0.451 0.000 0.207 717 K C 1.961 178.610 176.600 0.082 0.000 1.049 717 K CA 2.004 58.321 56.287 0.051 0.000 0.931 717 K CB -0.337 32.190 32.500 0.046 0.000 0.714 717 K HN 0.649 nan 8.250 nan 0.000 0.440 718 W N 1.729 122.995 121.300 -0.057 0.000 2.354 718 W HA -0.220 4.170 4.660 -0.450 0.000 0.315 718 W C 2.200 178.610 176.519 -0.181 0.000 1.206 718 W CA 2.134 59.431 57.345 -0.080 0.000 1.290 718 W CB -0.457 28.973 29.460 -0.051 0.000 1.152 718 W HN 0.058 nan 8.180 nan 0.000 0.489 719 A N 0.789 123.365 122.820 -0.406 0.000 1.883 719 A HA -0.257 3.793 4.320 -0.451 0.000 0.217 719 A C 1.943 178.913 177.584 -1.022 0.000 1.186 719 A CA 2.253 53.646 52.037 -1.072 0.000 0.624 719 A CB -0.922 17.470 19.000 -1.013 0.000 0.822 719 A HN 0.407 nan 8.150 nan 0.000 0.444 720 K N -0.542 119.561 120.400 -0.496 0.000 2.218 720 K HA -0.106 3.944 4.320 -0.451 0.000 0.205 720 K C 1.787 178.339 176.600 -0.079 0.000 1.046 720 K CA 1.194 57.413 56.287 -0.114 0.000 0.933 720 K CB -0.251 32.245 32.500 -0.007 0.000 0.728 720 K HN 0.478 nan 8.250 nan 0.000 0.454 721 A N 0.488 123.198 122.820 -0.183 0.000 2.275 721 A HA 0.152 4.201 4.320 -0.451 0.000 0.212 721 A C 0.535 178.013 177.584 -0.177 0.000 1.201 721 A CA -0.151 51.807 52.037 -0.132 0.000 0.843 721 A CB 0.006 18.949 19.000 -0.096 0.000 0.873 721 A HN 0.085 nan 8.150 nan 0.000 0.492 722 L N 1.223 122.274 121.223 -0.287 0.000 2.416 722 L HA 0.216 4.285 4.340 -0.451 0.000 0.272 722 L C -2.222 174.695 176.870 0.078 0.000 1.161 722 L CA -1.903 52.822 54.840 -0.191 0.000 0.845 722 L CB 0.571 42.440 42.059 -0.318 0.000 1.119 722 L HN 0.040 nan 8.230 nan 0.000 0.464 723 P HA -0.003 nan 4.420 nan 0.000 0.261 723 P C 0.744 178.205 177.300 0.268 0.000 1.183 723 P CA 0.826 64.036 63.100 0.183 0.000 0.761 723 P CB 0.609 32.426 31.700 0.194 0.000 0.785 724 G N 2.810 111.698 108.800 0.146 0.000 2.205 724 G HA2 -0.390 3.300 3.960 -0.451 0.000 0.261 724 G HA3 -0.390 3.300 3.960 -0.451 0.000 0.261 724 G C 0.827 175.778 174.900 0.085 0.000 0.980 724 G CA 0.252 45.401 45.100 0.082 0.000 0.632 724 G HN 0.499 nan 8.290 nan 0.000 0.533 725 F N 1.724 121.695 119.950 0.037 0.000 2.134 725 F HA 0.053 4.310 4.527 -0.451 0.000 0.299 725 F C 2.605 178.418 175.800 0.022 0.000 1.097 725 F CA 2.170 60.203 58.000 0.054 0.000 1.264 725 F CB -0.049 38.970 39.000 0.032 0.000 1.001 725 F HN 0.153 nan 8.300 nan 0.000 0.479 726 R N 0.756 121.287 120.500 0.051 0.000 2.280 726 R HA -0.073 3.996 4.340 -0.451 0.000 0.207 726 R C 1.562 177.782 176.300 -0.134 0.000 1.043 726 R CA 1.082 57.155 56.100 -0.046 0.000 1.006 726 R CB -1.096 29.227 30.300 0.039 0.000 0.885 726 R HN 0.646 nan 8.270 nan 0.000 0.467 727 N N 0.476 119.071 118.700 -0.175 0.000 2.467 727 N HA -0.029 4.440 4.740 -0.451 0.000 0.184 727 N C 0.377 175.733 175.510 -0.258 0.000 1.106 727 N CA -0.033 52.852 53.050 -0.274 0.000 0.892 727 N CB 0.091 38.332 38.487 -0.410 0.000 0.969 727 N HN 0.065 nan 8.380 nan 0.000 0.454 728 L N 1.736 122.840 121.223 -0.198 0.000 2.461 728 L HA 0.023 4.093 4.340 -0.451 0.000 0.272 728 L C 1.170 178.040 176.870 -0.000 0.000 1.197 728 L CA -0.334 54.468 54.840 -0.063 0.000 0.836 728 L CB 0.261 42.194 42.059 -0.209 0.000 1.105 728 L HN 0.315 nan 8.230 nan 0.000 0.477 729 H N 1.746 120.845 119.070 0.049 0.000 3.064 729 H HA -0.072 4.213 4.556 -0.451 0.000 0.329 729 H C 0.847 176.160 175.328 -0.024 0.000 1.020 729 H CA 0.456 56.523 56.048 0.031 0.000 1.402 729 H CB 1.419 31.212 29.762 0.051 0.000 1.379 729 H HN 0.482 nan 8.280 nan 0.000 0.594 730 V N 4.939 124.789 119.914 -0.106 0.000 2.392 730 V HA -0.259 3.590 4.120 -0.451 0.000 0.249 730 V C 1.440 177.629 176.094 0.158 0.000 1.059 730 V CA 2.487 64.790 62.300 0.005 0.000 1.051 730 V CB -0.186 31.599 31.823 -0.062 0.000 0.658 730 V HN 0.743 nan 8.190 nan 0.000 0.455 731 D N -0.173 120.468 120.400 0.402 0.000 2.178 731 D HA -0.122 4.248 4.640 -0.451 0.000 0.202 731 D C 1.836 178.200 176.300 0.107 0.000 0.974 731 D CA 1.398 55.519 54.000 0.201 0.000 0.841 731 D CB -0.271 40.593 40.800 0.106 0.000 0.953 731 D HN 0.524 nan 8.370 nan 0.000 0.478 732 D N 0.437 120.916 120.400 0.132 0.000 2.162 732 D HA -0.070 4.300 4.640 -0.451 0.000 0.203 732 D C 2.088 178.435 176.300 0.078 0.000 0.967 732 D CA 0.518 54.567 54.000 0.083 0.000 0.840 732 D CB -0.172 40.690 40.800 0.103 0.000 0.972 732 D HN 0.307 nan 8.370 nan 0.000 0.482 733 Q N -0.171 119.636 119.800 0.012 0.000 2.061 733 Q HA -0.120 3.949 4.340 -0.451 0.000 0.204 733 Q C 2.216 178.334 176.000 0.196 0.000 0.984 733 Q CA 1.027 56.836 55.803 0.010 0.000 0.846 733 Q CB -0.071 28.614 28.738 -0.087 0.000 0.902 733 Q HN 0.247 nan 8.270 nan 0.000 0.421 734 M N 0.028 119.695 119.600 0.111 0.000 2.080 734 M HA -0.168 4.041 4.480 -0.451 0.000 0.260 734 M C 2.364 178.653 176.300 -0.018 0.000 1.068 734 M CA 1.609 56.947 55.300 0.064 0.000 1.109 734 M CB -1.015 31.605 32.600 0.033 0.000 1.342 734 M HN 0.288 nan 8.290 nan 0.000 0.405 735 A N 0.467 123.256 122.820 -0.051 0.000 1.858 735 A HA -0.113 3.936 4.320 -0.451 0.000 0.216 735 A C 2.255 179.736 177.584 -0.173 0.000 1.190 735 A CA 2.373 54.271 52.037 -0.231 0.000 0.617 735 A CB -1.266 17.717 19.000 -0.029 0.000 0.827 735 A HN 0.423 nan 8.150 nan 0.000 0.443 736 V N -1.572 118.406 119.914 0.106 0.000 2.407 736 V HA -0.223 3.626 4.120 -0.451 0.000 0.248 736 V C 2.227 178.433 176.094 0.187 0.000 1.055 736 V CA 2.022 64.458 62.300 0.226 0.000 1.049 736 V CB -0.942 31.110 31.823 0.381 0.000 0.662 736 V HN 0.486 nan 8.190 nan 0.000 0.455 737 I N 0.199 120.877 120.570 0.181 0.000 2.202 737 I HA -0.242 3.657 4.170 -0.451 0.000 0.242 737 I C 2.993 179.256 176.117 0.242 0.000 1.091 737 I CA 2.065 63.481 61.300 0.194 0.000 1.368 737 I CB -0.435 37.667 38.000 0.170 0.000 1.058 737 I HN 0.337 nan 8.210 nan 0.000 0.410 738 Q N -0.457 119.391 119.800 0.080 0.000 2.224 738 Q HA -0.187 3.882 4.340 -0.451 0.000 0.203 738 Q C 1.865 178.005 176.000 0.232 0.000 0.970 738 Q CA 1.444 57.310 55.803 0.105 0.000 0.865 738 Q CB 0.023 28.626 28.738 -0.225 0.000 0.922 738 Q HN 0.523 nan 8.270 nan 0.000 0.445 739 Y N -0.948 119.478 120.300 0.211 0.000 2.436 739 Y HA 0.015 4.294 4.550 -0.451 0.000 0.288 739 Y C 2.463 178.354 175.900 -0.014 0.000 1.112 739 Y CA 0.797 58.932 58.100 0.058 0.000 1.220 739 Y CB -0.133 38.332 38.460 0.009 0.000 1.073 739 Y HN 0.101 nan 8.280 nan 0.000 0.552 740 S N 0.054 115.869 115.700 0.193 0.000 2.517 740 S HA -0.061 4.139 4.470 -0.451 0.000 0.214 740 S C 1.724 176.359 174.600 0.058 0.000 0.991 740 S CA -0.089 58.166 58.200 0.093 0.000 0.906 740 S CB -0.982 62.281 63.200 0.104 0.000 0.789 740 S HN 0.615 nan 8.310 nan 0.000 0.513 741 W N 1.284 122.665 121.300 0.136 0.000 2.338 741 W HA -0.145 4.245 4.660 -0.449 0.000 0.304 741 W C 1.734 178.319 176.519 0.109 0.000 1.212 741 W CA 1.056 58.467 57.345 0.109 0.000 1.264 741 W CB -1.187 28.337 29.460 0.107 0.000 1.142 741 W HN 0.386 nan 8.180 nan 0.000 0.512 742 M N 2.689 121.878 119.600 -0.685 0.000 2.065 742 M HA 0.010 4.219 4.480 -0.451 0.000 0.259 742 M C 2.484 178.667 176.300 -0.194 0.000 1.069 742 M CA 3.073 58.026 55.300 -0.578 0.000 1.110 742 M CB -1.293 30.709 32.600 -0.996 0.000 1.328 742 M HN 0.030 nan 8.290 nan 0.000 0.405 743 G N -0.054 108.644 108.800 -0.169 0.000 2.446 743 G HA2 -0.198 3.491 3.960 -0.451 0.000 0.217 743 G HA3 -0.198 3.491 3.960 -0.451 0.000 0.217 743 G C 1.545 176.472 174.900 0.044 0.000 1.168 743 G CA 1.217 46.285 45.100 -0.053 0.000 0.771 743 G HN 0.501 nan 8.290 nan 0.000 0.551 744 L N -0.291 120.958 121.223 0.042 0.000 2.013 744 L HA -0.130 3.939 4.340 -0.451 0.000 0.212 744 L C 3.140 180.090 176.870 0.132 0.000 1.073 744 L CA 1.449 56.330 54.840 0.068 0.000 0.753 744 L CB -0.290 41.792 42.059 0.038 0.000 0.890 744 L HN 0.259 nan 8.230 nan 0.000 0.432 745 M N -1.546 118.140 119.600 0.144 0.000 2.200 745 M HA -0.152 4.057 4.480 -0.451 0.000 0.265 745 M C 2.264 178.664 176.300 0.167 0.000 1.066 745 M CA 1.086 56.484 55.300 0.164 0.000 1.127 745 M CB -0.222 32.518 32.600 0.234 0.000 1.379 745 M HN 0.066 nan 8.290 nan 0.000 0.420 746 V N -0.006 120.001 119.914 0.155 0.000 2.295 746 V HA -0.266 3.584 4.120 -0.451 0.000 0.246 746 V C 2.136 178.362 176.094 0.219 0.000 1.049 746 V CA 1.866 64.251 62.300 0.141 0.000 1.024 746 V CB -0.700 31.179 31.823 0.092 0.000 0.648 746 V HN 0.346 nan 8.190 nan 0.000 0.447 747 F N 1.336 121.369 119.950 0.138 0.000 2.102 747 F HA -0.168 4.087 4.527 -0.454 0.000 0.298 747 F C 2.302 178.334 175.800 0.386 0.000 1.105 747 F CA 1.526 59.691 58.000 0.275 0.000 1.239 747 F CB -0.587 38.542 39.000 0.215 0.000 0.991 747 F HN 0.080 nan 8.300 nan 0.000 0.474 748 A N 0.308 123.347 122.820 0.365 0.000 1.933 748 A HA -0.213 3.837 4.320 -0.451 0.000 0.218 748 A C 2.327 179.968 177.584 0.095 0.000 1.175 748 A CA 1.729 53.943 52.037 0.295 0.000 0.628 748 A CB -0.850 18.279 19.000 0.215 0.000 0.814 748 A HN 0.503 nan 8.150 nan 0.000 0.444 749 M N 0.167 119.806 119.600 0.065 0.000 2.132 749 M HA -0.097 4.112 4.480 -0.451 0.000 0.263 749 M C 2.070 178.311 176.300 -0.098 0.000 1.065 749 M CA 1.933 57.207 55.300 -0.045 0.000 1.122 749 M CB -1.370 31.167 32.600 -0.105 0.000 1.365 749 M HN 0.387 nan 8.290 nan 0.000 0.411 750 G N -0.024 108.771 108.800 -0.010 0.000 2.440 750 G HA2 -0.299 3.391 3.960 -0.451 0.000 0.218 750 G HA3 -0.299 3.391 3.960 -0.451 0.000 0.218 750 G C 1.468 176.341 174.900 -0.045 0.000 1.154 750 G CA 0.791 45.937 45.100 0.077 0.000 0.767 750 G HN 0.707 nan 8.290 nan 0.000 0.552 751 W N 1.507 122.439 121.300 -0.614 0.000 2.378 751 W HA -0.064 4.322 4.660 -0.456 0.000 0.313 751 W C 2.683 178.806 176.519 -0.661 0.000 1.197 751 W CA 1.209 57.860 57.345 -1.157 0.000 1.304 751 W CB -0.145 28.225 29.460 -1.817 0.000 1.148 751 W HN 0.163 nan 8.180 nan 0.000 0.494 752 R N 0.307 120.531 120.500 -0.461 0.000 2.103 752 R HA -0.176 3.893 4.340 -0.451 0.000 0.242 752 R C 2.399 178.375 176.300 -0.539 0.000 1.142 752 R CA 2.184 57.981 56.100 -0.506 0.000 0.960 752 R CB -0.825 29.328 30.300 -0.246 0.000 0.858 752 R HN 0.094 nan 8.270 nan 0.000 0.439 753 S N 0.625 116.130 115.700 -0.326 0.000 2.368 753 S HA -0.148 4.052 4.470 -0.451 0.000 0.225 753 S C 1.504 175.936 174.600 -0.279 0.000 1.030 753 S CA 1.212 59.273 58.200 -0.231 0.000 0.999 753 S CB -0.323 62.785 63.200 -0.153 0.000 0.844 753 S HN 0.317 nan 8.310 nan 0.000 0.459 754 F N 3.136 122.800 119.950 -0.477 0.000 2.102 754 F HA -0.156 4.103 4.527 -0.448 0.000 0.298 754 F C 2.657 178.091 175.800 -0.610 0.000 1.105 754 F CA 1.969 59.664 58.000 -0.509 0.000 1.239 754 F CB -1.215 37.450 39.000 -0.560 0.000 0.991 754 F HN 0.295 nan 8.300 nan 0.000 0.474 755 T N -2.181 111.677 114.554 -1.159 0.000 2.942 755 T HA -0.074 4.006 4.350 -0.451 0.000 0.265 755 T C 1.599 175.815 174.700 -0.807 0.000 1.062 755 T CA 1.591 62.966 62.100 -1.208 0.000 1.139 755 T CB -0.878 67.285 68.868 -1.175 0.000 0.883 755 T HN 0.490 nan 8.240 nan 0.000 0.468 756 N N 0.862 119.134 118.700 -0.712 0.000 2.387 756 N HA 0.139 4.608 4.740 -0.451 0.000 0.176 756 N C 1.123 176.401 175.510 -0.387 0.000 1.022 756 N CA 0.937 53.634 53.050 -0.590 0.000 0.883 756 N CB 0.556 38.492 38.487 -0.919 0.000 1.019 756 N HN 0.450 nan 8.380 nan 0.000 0.435 757 V N -2.448 117.265 119.914 -0.335 0.000 3.172 757 V HA 0.338 4.187 4.120 -0.451 0.000 0.343 757 V C 0.046 176.027 176.094 -0.188 0.000 1.429 757 V CA -0.613 61.573 62.300 -0.190 0.000 1.149 757 V CB -0.259 31.526 31.823 -0.062 0.000 1.106 757 V HN 0.161 nan 8.190 nan 0.000 0.526 758 N N 2.218 120.747 118.700 -0.285 0.000 2.708 758 N HA -0.293 4.176 4.740 -0.451 0.000 0.251 758 N C 0.652 176.097 175.510 -0.109 0.000 1.017 758 N CA 1.169 54.088 53.050 -0.219 0.000 0.742 758 N CB -1.362 37.027 38.487 -0.164 0.000 0.943 758 N HN 1.162 nan 8.380 nan 0.000 0.539 759 S N -5.068 110.566 115.700 -0.110 0.000 3.270 759 S HA -0.321 3.879 4.470 -0.451 0.000 0.293 759 S C 1.696 176.249 174.600 -0.078 0.000 1.278 759 S CA 1.871 60.014 58.200 -0.094 0.000 1.038 759 S CB -2.176 60.950 63.200 -0.123 0.000 1.218 759 S HN 1.039 nan 8.310 nan 0.000 0.659 760 R N -0.193 120.271 120.500 -0.061 0.000 2.115 760 R HA 0.412 4.481 4.340 -0.451 0.000 0.230 760 R C 0.953 177.249 176.300 -0.007 0.000 1.111 760 R CA 1.884 57.968 56.100 -0.027 0.000 0.976 760 R CB -0.458 29.829 30.300 -0.021 0.000 0.870 760 R HN 0.642 nan 8.270 nan 0.000 0.445 761 M N -1.190 118.405 119.600 -0.008 0.000 2.667 761 M HA 0.521 4.730 4.480 -0.451 0.000 0.286 761 M C -1.218 175.068 176.300 -0.024 0.000 1.270 761 M CA -0.874 54.438 55.300 0.020 0.000 0.826 761 M CB 2.678 35.312 32.600 0.058 0.000 1.743 761 M HN 0.002 nan 8.290 nan 0.000 0.460 762 L N 1.651 122.851 121.223 -0.038 0.000 2.268 762 L HA 0.256 4.325 4.340 -0.451 0.000 0.289 762 L C -1.037 175.677 176.870 -0.261 0.000 1.064 762 L CA -0.343 54.340 54.840 -0.262 0.000 0.824 762 L CB 0.066 41.836 42.059 -0.483 0.000 1.202 762 L HN 0.574 nan 8.230 nan 0.000 0.433 763 Y N 3.711 123.814 120.300 -0.328 0.000 2.623 763 Y HA 0.102 4.381 4.550 -0.452 0.000 0.341 763 Y C 0.850 176.611 175.900 -0.232 0.000 1.292 763 Y CA -0.094 57.882 58.100 -0.206 0.000 1.840 763 Y CB -0.198 38.150 38.460 -0.187 0.000 1.865 763 Y HN 0.472 nan 8.280 nan 0.000 0.440 764 F N 1.959 121.824 119.950 -0.140 0.000 2.134 764 F HA 0.009 4.267 4.527 -0.448 0.000 0.299 764 F C 1.489 177.222 175.800 -0.111 0.000 1.097 764 F CA 1.274 59.187 58.000 -0.146 0.000 1.264 764 F CB -0.276 38.570 39.000 -0.257 0.000 1.001 764 F HN 0.385 nan 8.300 nan 0.000 0.479 765 A N -1.989 120.788 122.820 -0.072 0.000 2.610 765 A HA 0.507 4.556 4.320 -0.451 0.000 0.291 765 A C -2.130 175.184 177.584 -0.450 0.000 1.086 765 A CA -1.022 50.941 52.037 -0.124 0.000 0.677 765 A CB 0.251 19.239 19.000 -0.020 0.000 1.278 765 A HN -0.160 nan 8.150 nan 0.000 0.414 766 P HA -0.127 nan 4.420 nan 0.000 0.217 766 P C 0.393 177.576 177.300 -0.195 0.000 1.148 766 P CA 1.902 64.849 63.100 -0.256 0.000 0.828 766 P CB 0.073 31.785 31.700 0.020 0.000 0.783 767 D N -1.721 118.619 120.400 -0.100 0.000 2.358 767 D HA 0.097 4.466 4.640 -0.451 0.000 0.224 767 D C 0.068 176.374 176.300 0.011 0.000 1.123 767 D CA -0.099 53.890 54.000 -0.018 0.000 0.833 767 D CB -0.257 40.562 40.800 0.031 0.000 0.946 767 D HN 0.091 nan 8.370 nan 0.000 0.505 768 L N 0.919 122.104 121.223 -0.063 0.000 2.440 768 L HA 0.274 4.344 4.340 -0.451 0.000 0.261 768 L C -1.635 175.276 176.870 0.068 0.000 1.382 768 L CA -0.624 54.218 54.840 0.003 0.000 0.871 768 L CB 1.548 43.596 42.059 -0.017 0.000 1.052 768 L HN -0.208 nan 8.230 nan 0.000 0.509 769 V N 3.490 123.438 119.914 0.057 0.000 2.370 769 V HA 0.430 4.279 4.120 -0.451 0.000 0.283 769 V C -0.237 176.043 176.094 0.311 0.000 1.023 769 V CA -0.398 61.949 62.300 0.079 0.000 0.857 769 V CB 1.284 33.068 31.823 -0.065 0.000 0.985 769 V HN 0.303 nan 8.190 nan 0.000 0.443 770 F N 5.433 125.437 119.950 0.090 0.000 2.421 770 F HA 0.394 4.649 4.527 -0.453 0.000 0.358 770 F C 0.780 176.620 175.800 0.068 0.000 1.115 770 F CA -1.166 56.902 58.000 0.114 0.000 1.160 770 F CB 0.793 39.931 39.000 0.229 0.000 1.123 770 F HN 0.692 nan 8.300 nan 0.000 0.508 771 N N 1.836 120.629 118.700 0.155 0.000 2.448 771 N HA 0.129 4.599 4.740 -0.451 0.000 0.274 771 N C 0.694 176.291 175.510 0.145 0.000 1.239 771 N CA -0.478 52.648 53.050 0.128 0.000 0.982 771 N CB 0.355 38.903 38.487 0.101 0.000 1.199 771 N HN 0.468 nan 8.380 nan 0.000 0.576 772 E N -1.194 119.106 120.200 0.167 0.000 2.153 772 E HA -0.225 3.855 4.350 -0.451 0.000 0.194 772 E C 1.155 177.920 176.600 0.274 0.000 0.988 772 E CA 1.046 57.588 56.400 0.237 0.000 0.811 772 E CB -0.369 29.483 29.700 0.253 0.000 0.746 772 E HN 0.642 nan 8.360 nan 0.000 0.466 773 Y N 1.853 122.207 120.300 0.090 0.000 2.145 773 Y HA -0.176 4.103 4.550 -0.452 0.000 0.286 773 Y C 2.299 178.221 175.900 0.037 0.000 1.145 773 Y CA 1.641 59.781 58.100 0.068 0.000 1.148 773 Y CB -0.045 38.424 38.460 0.015 0.000 0.981 773 Y HN -0.145 nan 8.280 nan 0.000 0.507 774 R N -0.575 119.859 120.500 -0.110 0.000 2.092 774 R HA -0.164 3.906 4.340 -0.451 0.000 0.231 774 R C 2.327 178.393 176.300 -0.391 0.000 1.119 774 R CA 1.857 57.658 56.100 -0.499 0.000 0.970 774 R CB -0.348 29.387 30.300 -0.942 0.000 0.864 774 R HN 0.419 nan 8.270 nan 0.000 0.440 775 M N -1.056 118.535 119.600 -0.014 0.000 2.108 775 M HA -0.229 3.981 4.480 -0.451 0.000 0.261 775 M C 2.156 178.625 176.300 0.283 0.000 1.066 775 M CA 1.761 57.199 55.300 0.229 0.000 1.107 775 M CB -0.417 32.266 32.600 0.138 0.000 1.356 775 M HN 0.246 nan 8.290 nan 0.000 0.406 776 H N 0.626 119.808 119.070 0.186 0.000 2.307 776 H HA -0.040 4.245 4.556 -0.452 0.000 0.303 776 H C 1.914 177.218 175.328 -0.040 0.000 1.073 776 H CA 1.513 57.617 56.048 0.094 0.000 1.338 776 H CB 0.255 29.999 29.762 -0.030 0.000 1.389 776 H HN -0.017 nan 8.280 nan 0.000 0.503 777 K N 0.385 120.685 120.400 -0.168 0.000 2.209 777 K HA -0.084 3.965 4.320 -0.451 0.000 0.204 777 K C 2.260 178.874 176.600 0.023 0.000 1.048 777 K CA 1.157 57.334 56.287 -0.184 0.000 0.940 777 K CB -0.454 31.851 32.500 -0.325 0.000 0.729 777 K HN 0.511 nan 8.250 nan 0.000 0.451 778 S N 0.412 116.150 115.700 0.063 0.000 2.515 778 S HA -0.040 4.159 4.470 -0.451 0.000 0.231 778 S C 0.635 175.483 174.600 0.413 0.000 0.987 778 S CA 0.197 58.566 58.200 0.283 0.000 0.936 778 S CB -0.249 63.138 63.200 0.311 0.000 0.766 778 S HN 0.301 nan 8.310 nan 0.000 0.528 779 R N -0.708 119.891 120.500 0.165 0.000 3.875 779 R HA -0.153 3.916 4.340 -0.451 0.000 0.321 779 R C -0.262 176.122 176.300 0.140 0.000 1.196 779 R CA 1.473 57.639 56.100 0.109 0.000 0.868 779 R CB -2.382 27.960 30.300 0.071 0.000 1.333 779 R HN 0.555 nan 8.270 nan 0.000 0.522 780 M N -1.188 118.424 119.600 0.020 0.000 2.785 780 M HA 0.139 4.349 4.480 -0.451 0.000 0.374 780 M C 0.804 177.107 176.300 0.005 0.000 1.221 780 M CA -0.229 54.960 55.300 -0.184 0.000 0.912 780 M CB 0.329 32.701 32.600 -0.380 0.000 1.355 780 M HN 0.128 nan 8.290 nan 0.000 0.513 781 Y N 1.829 122.130 120.300 0.002 0.000 2.097 781 Y HA -0.321 3.957 4.550 -0.452 0.000 0.282 781 Y C 2.651 178.582 175.900 0.052 0.000 1.152 781 Y CA 2.635 60.769 58.100 0.057 0.000 1.136 781 Y CB 0.031 38.541 38.460 0.083 0.000 0.975 781 Y HN 0.461 nan 8.280 nan 0.000 0.498 782 S N -0.478 115.355 115.700 0.222 0.000 2.368 782 S HA -0.270 3.929 4.470 -0.451 0.000 0.225 782 S C 1.755 176.368 174.600 0.021 0.000 1.030 782 S CA 1.461 59.746 58.200 0.143 0.000 0.999 782 S CB -0.649 62.636 63.200 0.143 0.000 0.844 782 S HN 0.557 nan 8.310 nan 0.000 0.459 783 Q N 0.723 120.514 119.800 -0.014 0.000 2.084 783 Q HA 0.047 4.117 4.340 -0.451 0.000 0.202 783 Q C 2.520 178.485 176.000 -0.058 0.000 0.978 783 Q CA 1.729 57.505 55.803 -0.045 0.000 0.844 783 Q CB -1.102 27.575 28.738 -0.102 0.000 0.898 783 Q HN 0.680 nan 8.270 nan 0.000 0.426 784 C N -0.610 118.639 119.300 -0.085 0.000 2.425 784 C HA -0.090 4.100 4.460 -0.451 0.000 0.277 784 C C 2.590 177.496 174.990 -0.140 0.000 1.280 784 C CA 0.399 59.360 59.018 -0.094 0.000 1.744 784 C CB -0.853 26.843 27.740 -0.073 0.000 1.989 784 C HN 0.344 nan 8.230 nan 0.000 0.491 785 V N 0.931 120.727 119.914 -0.198 0.000 2.287 785 V HA -0.260 3.589 4.120 -0.451 0.000 0.248 785 V C 2.622 178.711 176.094 -0.008 0.000 1.053 785 V CA 1.999 64.228 62.300 -0.118 0.000 1.027 785 V CB -0.599 31.188 31.823 -0.059 0.000 0.646 785 V HN 0.525 nan 8.190 nan 0.000 0.447 786 R N -0.857 119.640 120.500 -0.006 0.000 2.081 786 R HA -0.104 3.965 4.340 -0.451 0.000 0.235 786 R C 2.317 178.639 176.300 0.037 0.000 1.131 786 R CA 1.597 57.709 56.100 0.021 0.000 0.960 786 R CB -0.363 29.939 30.300 0.002 0.000 0.856 786 R HN 0.450 nan 8.270 nan 0.000 0.436 787 M N -0.273 119.324 119.600 -0.006 0.000 2.175 787 M HA -0.142 4.067 4.480 -0.451 0.000 0.264 787 M C 2.416 178.690 176.300 -0.043 0.000 1.063 787 M CA 1.464 56.750 55.300 -0.023 0.000 1.119 787 M CB -0.206 32.357 32.600 -0.061 0.000 1.377 787 M HN 0.064 nan 8.290 nan 0.000 0.415 788 R N -0.818 119.652 120.500 -0.050 0.000 2.115 788 R HA -0.177 3.893 4.340 -0.451 0.000 0.226 788 R C 2.048 178.303 176.300 -0.075 0.000 1.100 788 R CA 1.513 57.571 56.100 -0.071 0.000 0.980 788 R CB -0.201 30.060 30.300 -0.064 0.000 0.875 788 R HN 0.399 nan 8.270 nan 0.000 0.445 789 H N -0.039 118.979 119.070 -0.087 0.000 2.321 789 H HA -0.152 4.124 4.556 -0.467 0.000 0.300 789 H C 1.870 177.099 175.328 -0.165 0.000 1.087 789 H CA 1.909 57.910 56.048 -0.079 0.000 1.319 789 H CB -0.076 29.708 29.762 0.037 0.000 1.379 789 H HN 0.183 nan 8.280 nan 0.000 0.501 790 L N -0.126 121.112 121.223 0.025 0.000 2.013 790 L HA -0.213 3.857 4.340 -0.451 0.000 0.212 790 L C 2.567 179.279 176.870 -0.264 0.000 1.073 790 L CA 2.276 57.057 54.840 -0.098 0.000 0.753 790 L CB -1.395 40.657 42.059 -0.011 0.000 0.890 790 L HN 0.353 nan 8.230 nan 0.000 0.432 791 S N -1.201 114.418 115.700 -0.134 0.000 2.370 791 S HA -0.284 3.915 4.470 -0.451 0.000 0.226 791 S C 1.977 176.437 174.600 -0.233 0.000 1.033 791 S CA 1.765 59.951 58.200 -0.023 0.000 1.011 791 S CB -0.304 62.864 63.200 -0.054 0.000 0.852 791 S HN 0.715 nan 8.310 nan 0.000 0.457 792 Q N 0.164 119.643 119.800 -0.535 0.000 2.170 792 Q HA -0.090 3.979 4.340 -0.451 0.000 0.203 792 Q C 2.236 177.473 176.000 -1.272 0.000 0.976 792 Q CA 1.337 56.517 55.803 -1.037 0.000 0.858 792 Q CB -0.148 27.650 28.738 -1.568 0.000 0.907 792 Q HN 0.611 nan 8.270 nan 0.000 0.433 793 E N 0.131 119.800 120.200 -0.884 0.000 2.118 793 E HA -0.178 3.902 4.350 -0.451 0.000 0.195 793 E C 1.719 178.058 176.600 -0.434 0.000 0.992 793 E CA 0.917 57.043 56.400 -0.457 0.000 0.804 793 E CB -0.149 29.373 29.700 -0.296 0.000 0.741 793 E HN 0.363 nan 8.360 nan 0.000 0.458 794 F N 0.781 120.436 119.950 -0.492 0.000 2.202 794 F HA -0.106 4.154 4.527 -0.445 0.000 0.301 794 F C 2.499 177.695 175.800 -1.007 0.000 1.082 794 F CA 1.309 58.911 58.000 -0.663 0.000 1.313 794 F CB -0.873 37.602 39.000 -0.874 0.000 1.024 794 F HN 0.064 nan 8.300 nan 0.000 0.495 795 G N -0.867 107.410 108.800 -0.872 0.000 2.404 795 G HA2 -0.189 3.500 3.960 -0.451 0.000 0.214 795 G HA3 -0.189 3.500 3.960 -0.451 0.000 0.214 795 G C 1.404 176.255 174.900 -0.082 0.000 1.189 795 G CA 0.450 45.297 45.100 -0.422 0.000 0.789 795 G HN 0.241 nan 8.290 nan 0.000 0.533 796 W N 0.888 122.113 121.300 -0.124 0.000 2.342 796 W HA 0.100 4.770 4.660 0.018 0.000 0.297 796 W C 2.313 178.800 176.519 -0.054 0.000 1.213 796 W CA 0.423 57.721 57.345 -0.077 0.000 1.251 796 W CB -0.975 28.426 29.460 -0.099 0.000 1.136 796 W HN 0.145 nan 8.180 nan 0.000 0.526 797 L N -0.128 121.178 121.223 0.139 0.000 2.558 797 L HA 0.047 4.116 4.340 -0.451 0.000 0.225 797 L C 0.859 177.780 176.870 0.085 0.000 1.128 797 L CA 0.354 55.250 54.840 0.094 0.000 0.868 797 L CB -0.765 41.328 42.059 0.057 0.000 1.006 797 L HN -0.024 nan 8.230 nan 0.000 0.454 798 Q N 0.906 120.745 119.800 0.065 0.000 2.451 798 Q HA -0.199 3.870 4.340 -0.451 0.000 0.305 798 Q C -0.289 175.799 176.000 0.147 0.000 1.345 798 Q CA 0.158 56.022 55.803 0.102 0.000 0.854 798 Q CB -1.032 27.776 28.738 0.116 0.000 1.162 798 Q HN 0.307 nan 8.270 nan 0.000 0.440 799 I N 1.579 122.249 120.570 0.167 0.000 2.598 799 I HA -0.008 3.892 4.170 -0.451 0.000 0.284 799 I C 1.628 177.962 176.117 0.362 0.000 1.140 799 I CA 0.924 62.392 61.300 0.280 0.000 1.420 799 I CB 0.093 38.370 38.000 0.462 0.000 1.387 799 I HN 0.227 nan 8.210 nan 0.000 0.553 800 T N 4.609 119.324 114.554 0.268 0.000 2.882 800 T HA 0.273 4.352 4.350 -0.451 0.000 0.287 800 T C -1.727 173.104 174.700 0.218 0.000 1.014 800 T CA -1.573 60.687 62.100 0.266 0.000 1.049 800 T CB 1.321 70.296 68.868 0.179 0.000 1.001 800 T HN 0.324 nan 8.240 nan 0.000 0.525 801 P HA -0.104 nan 4.420 nan 0.000 0.216 801 P C 1.432 178.765 177.300 0.055 0.000 1.150 801 P CA 1.106 64.294 63.100 0.146 0.000 0.843 801 P CB 0.045 31.899 31.700 0.256 0.000 0.787 802 Q N -0.480 119.376 119.800 0.094 0.000 2.123 802 Q HA -0.105 3.964 4.340 -0.451 0.000 0.199 802 Q C 2.092 178.142 176.000 0.083 0.000 0.966 802 Q CA 1.295 57.149 55.803 0.085 0.000 0.845 802 Q CB -0.734 28.062 28.738 0.097 0.000 0.907 802 Q HN 0.384 nan 8.270 nan 0.000 0.439 803 E N -0.255 120.005 120.200 0.099 0.000 2.077 803 E HA -0.187 3.893 4.350 -0.451 0.000 0.193 803 E C 1.584 178.247 176.600 0.105 0.000 0.989 803 E CA 0.984 57.455 56.400 0.119 0.000 0.800 803 E CB -0.217 29.573 29.700 0.150 0.000 0.746 803 E HN 0.314 nan 8.360 nan 0.000 0.452 804 F N 1.573 121.426 119.950 -0.162 0.000 2.095 804 F HA -0.216 4.040 4.527 -0.453 0.000 0.298 804 F C 1.855 177.591 175.800 -0.108 0.000 1.104 804 F CA 1.399 59.213 58.000 -0.310 0.000 1.232 804 F CB -0.267 37.919 39.000 -1.357 0.000 0.987 804 F HN -0.081 nan 8.300 nan 0.000 0.475 805 L N -0.699 120.317 121.223 -0.346 0.000 2.046 805 L HA -0.277 3.793 4.340 -0.451 0.000 0.208 805 L C 2.857 179.669 176.870 -0.096 0.000 1.077 805 L CA 1.514 56.171 54.840 -0.304 0.000 0.747 805 L CB -1.034 40.986 42.059 -0.063 0.000 0.896 805 L HN 0.431 nan 8.230 nan 0.000 0.432 806 C N 0.038 119.367 119.300 0.047 0.000 2.446 806 C HA -0.147 4.042 4.460 -0.451 0.000 0.277 806 C C 2.909 177.994 174.990 0.159 0.000 1.275 806 C CA 0.643 59.788 59.018 0.211 0.000 1.727 806 C CB -0.464 27.425 27.740 0.249 0.000 2.010 806 C HN 0.437 nan 8.230 nan 0.000 0.486 807 M N 0.287 119.919 119.600 0.053 0.000 2.117 807 M HA -0.170 4.039 4.480 -0.451 0.000 0.262 807 M C 2.310 178.490 176.300 -0.200 0.000 1.065 807 M CA 2.082 57.358 55.300 -0.040 0.000 1.114 807 M CB -0.556 32.062 32.600 0.030 0.000 1.361 807 M HN 0.378 nan 8.290 nan 0.000 0.408 808 K N 0.530 120.799 120.400 -0.219 0.000 2.057 808 K HA -0.140 3.910 4.320 -0.451 0.000 0.207 808 K C 1.952 178.553 176.600 0.003 0.000 1.049 808 K CA 1.523 57.675 56.287 -0.225 0.000 0.931 808 K CB -0.127 32.118 32.500 -0.424 0.000 0.714 808 K HN 0.275 nan 8.250 nan 0.000 0.440 809 A N 1.140 124.065 122.820 0.175 0.000 1.883 809 A HA -0.170 3.879 4.320 -0.451 0.000 0.217 809 A C 2.039 179.676 177.584 0.088 0.000 1.186 809 A CA 1.460 53.671 52.037 0.290 0.000 0.624 809 A CB -0.704 18.574 19.000 0.463 0.000 0.822 809 A HN 0.388 nan 8.150 nan 0.000 0.444 810 L N -0.246 121.088 121.223 0.184 0.000 2.131 810 L HA -0.084 3.985 4.340 -0.451 0.000 0.210 810 L C 2.181 179.076 176.870 0.042 0.000 1.092 810 L CA 1.434 56.387 54.840 0.189 0.000 0.759 810 L CB -0.505 41.695 42.059 0.234 0.000 0.903 810 L HN 0.417 nan 8.230 nan 0.000 0.435 811 L N -1.409 119.774 121.223 -0.068 0.000 2.265 811 L HA -0.208 3.861 4.340 -0.451 0.000 0.215 811 L C 2.320 179.135 176.870 -0.092 0.000 1.117 811 L CA 0.574 55.351 54.840 -0.105 0.000 0.782 811 L CB -0.505 41.441 42.059 -0.188 0.000 0.914 811 L HN 0.341 nan 8.230 nan 0.000 0.441 812 L N -0.875 120.224 121.223 -0.206 0.000 2.201 812 L HA -0.122 3.948 4.340 -0.451 0.000 0.212 812 L C 1.036 177.677 176.870 -0.381 0.000 1.105 812 L CA 1.696 56.311 54.840 -0.375 0.000 0.775 812 L CB -0.216 41.392 42.059 -0.751 0.000 0.913 812 L HN 0.045 nan 8.230 nan 0.000 0.440 813 F N -1.465 118.528 119.950 0.072 0.000 2.923 813 F HA 0.340 4.596 4.527 -0.451 0.000 0.314 813 F C 1.411 177.336 175.800 0.208 0.000 1.196 813 F CA -0.256 57.823 58.000 0.133 0.000 1.320 813 F CB -0.404 38.448 39.000 -0.246 0.000 0.953 813 F HN -0.091 nan 8.300 nan 0.000 0.505 814 S N 0.544 116.381 115.700 0.228 0.000 2.730 814 S HA 0.393 4.592 4.470 -0.451 0.000 0.244 814 S C 0.015 174.622 174.600 0.011 0.000 1.022 814 S CA -0.122 58.126 58.200 0.080 0.000 1.014 814 S CB 0.351 63.532 63.200 -0.031 0.000 0.963 814 S HN 0.324 nan 8.310 nan 0.000 0.540 815 I N 2.139 122.757 120.570 0.079 0.000 2.611 815 I HA 0.524 4.424 4.170 -0.451 0.000 0.287 815 I C -1.812 174.301 176.117 -0.008 0.000 1.184 815 I CA -0.983 60.310 61.300 -0.011 0.000 1.054 815 I CB 1.219 39.204 38.000 -0.025 0.000 1.257 815 I HN 0.193 nan 8.210 nan 0.000 0.435 816 I N 4.414 124.901 120.570 -0.137 0.000 3.095 816 I HA 0.736 4.635 4.170 -0.451 0.000 0.310 816 I C -2.836 173.123 176.117 -0.263 0.000 1.196 816 I CA -2.681 58.498 61.300 -0.202 0.000 0.985 816 I CB 1.975 39.745 38.000 -0.384 0.000 1.250 816 I HN 0.215 nan 8.210 nan 0.000 0.446 817 P HA 0.071 nan 4.420 nan 0.000 0.265 817 P C 0.943 178.143 177.300 -0.167 0.000 1.193 817 P CA -0.208 62.761 63.100 -0.218 0.000 0.765 817 P CB 0.888 32.511 31.700 -0.129 0.000 0.823 818 V N 1.966 121.793 119.914 -0.146 0.000 2.469 818 V HA -0.198 3.651 4.120 -0.451 0.000 0.251 818 V C 1.196 177.237 176.094 -0.088 0.000 1.064 818 V CA 1.922 64.159 62.300 -0.105 0.000 1.066 818 V CB -0.894 30.877 31.823 -0.087 0.000 0.667 818 V HN 0.541 nan 8.190 nan 0.000 0.461 819 D N 0.192 120.539 120.400 -0.087 0.000 2.324 819 D HA 0.333 4.703 4.640 -0.451 0.000 0.235 819 D C 1.092 177.345 176.300 -0.079 0.000 1.095 819 D CA 1.033 54.990 54.000 -0.072 0.000 0.871 819 D CB -0.096 40.666 40.800 -0.062 0.000 0.906 819 D HN 0.507 nan 8.370 nan 0.000 0.522 820 G N -0.052 108.688 108.800 -0.100 0.000 2.814 820 G HA2 -0.237 3.452 3.960 -0.451 0.000 0.677 820 G HA3 -0.237 3.452 3.960 -0.451 0.000 0.677 820 G C -0.298 174.532 174.900 -0.116 0.000 1.429 820 G CA -0.712 44.319 45.100 -0.116 0.000 0.868 820 G HN 0.224 nan 8.290 nan 0.000 0.553 821 L N 0.046 121.187 121.223 -0.137 0.000 2.472 821 L HA 0.421 4.491 4.340 -0.451 0.000 0.256 821 L C 2.258 179.066 176.870 -0.102 0.000 1.111 821 L CA -0.466 54.305 54.840 -0.114 0.000 0.800 821 L CB 0.571 42.548 42.059 -0.137 0.000 1.286 821 L HN 0.657 nan 8.230 nan 0.000 0.479 822 K N -0.537 119.788 120.400 -0.124 0.000 2.026 822 K HA -0.096 3.954 4.320 -0.451 0.000 0.208 822 K C 0.787 177.312 176.600 -0.125 0.000 1.048 822 K CA 1.201 57.376 56.287 -0.188 0.000 0.929 822 K CB -0.444 31.796 32.500 -0.433 0.000 0.713 822 K HN 0.577 nan 8.250 nan 0.000 0.439 823 N N 0.660 119.327 118.700 -0.055 0.000 2.904 823 N HA 0.105 4.575 4.740 -0.451 0.000 0.257 823 N C 0.513 176.022 175.510 -0.001 0.000 1.363 823 N CA -0.084 52.938 53.050 -0.048 0.000 0.856 823 N CB 1.258 39.749 38.487 0.008 0.000 1.166 823 N HN 0.097 nan 8.380 nan 0.000 0.499 824 Q N 0.770 120.551 119.800 -0.031 0.000 2.135 824 Q HA -0.123 3.946 4.340 -0.451 0.000 0.204 824 Q C 1.469 177.515 176.000 0.076 0.000 0.981 824 Q CA 1.761 57.574 55.803 0.017 0.000 0.856 824 Q CB 0.204 28.924 28.738 -0.030 0.000 0.902 824 Q HN 0.262 nan 8.270 nan 0.000 0.425 825 K N -0.794 119.586 120.400 -0.033 0.000 2.063 825 K HA -0.112 3.938 4.320 -0.451 0.000 0.208 825 K C 1.944 178.595 176.600 0.085 0.000 1.048 825 K CA 1.337 57.602 56.287 -0.037 0.000 0.928 825 K CB -0.703 31.693 32.500 -0.173 0.000 0.713 825 K HN 0.390 nan 8.250 nan 0.000 0.442 826 F N -0.364 119.612 119.950 0.044 0.000 2.186 826 F HA 0.095 4.351 4.527 -0.451 0.000 0.299 826 F C 1.994 177.793 175.800 -0.002 0.000 1.090 826 F CA -0.041 57.967 58.000 0.013 0.000 1.307 826 F CB -1.072 37.935 39.000 0.012 0.000 1.019 826 F HN 0.132 nan 8.300 nan 0.000 0.489 827 F N 1.430 121.446 119.950 0.111 0.000 2.102 827 F HA -0.213 4.043 4.527 -0.452 0.000 0.298 827 F C 2.128 177.902 175.800 -0.044 0.000 1.105 827 F CA 1.768 59.767 58.000 -0.001 0.000 1.239 827 F CB -0.496 38.521 39.000 0.029 0.000 0.991 827 F HN -0.152 nan 8.300 nan 0.000 0.474 828 D N 0.351 120.872 120.400 0.201 0.000 2.123 828 D HA -0.244 4.125 4.640 -0.451 0.000 0.196 828 D C 2.141 178.401 176.300 -0.067 0.000 0.992 828 D CA 1.694 55.740 54.000 0.076 0.000 0.833 828 D CB -0.532 40.338 40.800 0.117 0.000 0.954 828 D HN 0.612 nan 8.370 nan 0.000 0.455 829 E N -0.028 120.156 120.200 -0.027 0.000 2.072 829 E HA -0.169 3.911 4.350 -0.451 0.000 0.191 829 E C 2.082 178.607 176.600 -0.125 0.000 0.985 829 E CA 0.507 56.886 56.400 -0.036 0.000 0.801 829 E CB -0.118 29.613 29.700 0.051 0.000 0.750 829 E HN 0.066 nan 8.360 nan 0.000 0.452 830 L N 1.579 122.660 121.223 -0.236 0.000 2.017 830 L HA -0.119 3.951 4.340 -0.451 0.000 0.208 830 L C 2.617 179.234 176.870 -0.421 0.000 1.073 830 L CA 1.897 56.522 54.840 -0.359 0.000 0.745 830 L CB -0.649 41.033 42.059 -0.628 0.000 0.894 830 L HN 0.092 nan 8.230 nan 0.000 0.432 831 R N -0.820 119.293 120.500 -0.644 0.000 2.083 831 R HA -0.239 3.831 4.340 -0.451 0.000 0.237 831 R C 2.406 178.641 176.300 -0.108 0.000 1.137 831 R CA 2.172 58.011 56.100 -0.434 0.000 0.951 831 R CB -0.430 29.571 30.300 -0.498 0.000 0.851 831 R HN 0.457 nan 8.270 nan 0.000 0.434 832 M N 0.680 120.218 119.600 -0.103 0.000 2.082 832 M HA -0.244 3.966 4.480 -0.451 0.000 0.258 832 M C 1.272 177.553 176.300 -0.032 0.000 1.069 832 M CA 2.317 57.598 55.300 -0.033 0.000 1.102 832 M CB -0.221 32.355 32.600 -0.039 0.000 1.336 832 M HN 0.276 nan 8.290 nan 0.000 0.404 833 N N -1.426 117.235 118.700 -0.064 0.000 2.188 833 N HA -0.147 4.322 4.740 -0.451 0.000 0.184 833 N C 1.371 176.744 175.510 -0.228 0.000 1.018 833 N CA 1.325 54.287 53.050 -0.146 0.000 0.858 833 N CB -0.173 38.213 38.487 -0.168 0.000 0.989 833 N HN 0.376 nan 8.380 nan 0.000 0.426 834 Y N 1.156 121.369 120.300 -0.145 0.000 2.293 834 Y HA -0.023 4.256 4.550 -0.452 0.000 0.291 834 Y C 1.983 177.889 175.900 0.010 0.000 1.137 834 Y CA 0.700 58.772 58.100 -0.046 0.000 1.202 834 Y CB -0.156 38.385 38.460 0.135 0.000 0.990 834 Y HN 0.071 nan 8.280 nan 0.000 0.537 835 I N -0.629 120.047 120.570 0.176 0.000 2.179 835 I HA -0.347 3.553 4.170 -0.451 0.000 0.242 835 I C 2.361 178.535 176.117 0.095 0.000 1.088 835 I CA 1.280 62.710 61.300 0.218 0.000 1.357 835 I CB -0.406 37.761 38.000 0.279 0.000 1.051 835 I HN -0.052 nan 8.210 nan 0.000 0.409 836 K N 0.045 120.429 120.400 -0.027 0.000 2.063 836 K HA -0.161 3.889 4.320 -0.451 0.000 0.208 836 K C 1.945 178.448 176.600 -0.161 0.000 1.048 836 K CA 1.202 57.424 56.287 -0.107 0.000 0.928 836 K CB -0.584 31.830 32.500 -0.143 0.000 0.713 836 K HN 0.431 nan 8.250 nan 0.000 0.442 837 E N 0.261 120.286 120.200 -0.292 0.000 2.106 837 E HA -0.094 3.985 4.350 -0.451 0.000 0.192 837 E C 2.078 178.610 176.600 -0.114 0.000 0.984 837 E CA 0.867 57.025 56.400 -0.404 0.000 0.806 837 E CB -0.395 28.626 29.700 -1.132 0.000 0.750 837 E HN 0.220 nan 8.360 nan 0.000 0.458 838 L N 1.865 123.093 121.223 0.009 0.000 2.017 838 L HA -0.180 3.890 4.340 -0.451 0.000 0.208 838 L C 1.912 178.860 176.870 0.131 0.000 1.073 838 L CA 2.011 56.926 54.840 0.125 0.000 0.745 838 L CB -0.631 41.545 42.059 0.194 0.000 0.894 838 L HN -0.054 nan 8.230 nan 0.000 0.432 839 D N -0.724 119.734 120.400 0.098 0.000 2.149 839 D HA -0.245 4.124 4.640 -0.451 0.000 0.198 839 D C 2.385 178.680 176.300 -0.008 0.000 0.990 839 D CA 1.193 55.199 54.000 0.010 0.000 0.839 839 D CB -0.108 40.584 40.800 -0.180 0.000 0.948 839 D HN 0.305 nan 8.370 nan 0.000 0.460 840 R N 0.120 120.603 120.500 -0.028 0.000 2.081 840 R HA -0.070 4.000 4.340 -0.451 0.000 0.235 840 R C 2.464 178.775 176.300 0.018 0.000 1.131 840 R CA 0.962 57.047 56.100 -0.025 0.000 0.960 840 R CB -0.466 29.801 30.300 -0.055 0.000 0.856 840 R HN 0.305 nan 8.270 nan 0.000 0.436 841 I N 0.533 121.130 120.570 0.045 0.000 2.830 841 I HA -0.152 3.748 4.170 -0.451 0.000 0.263 841 I C 1.569 177.736 176.117 0.083 0.000 1.230 841 I CA 0.737 62.082 61.300 0.075 0.000 1.480 841 I CB 0.195 38.259 38.000 0.106 0.000 1.095 841 I HN 0.252 nan 8.210 nan 0.000 0.455 842 I N 0.539 121.161 120.570 0.087 0.000 2.400 842 I HA -0.009 3.890 4.170 -0.451 0.000 0.248 842 I C 1.598 177.754 176.117 0.065 0.000 1.109 842 I CA 0.328 61.685 61.300 0.095 0.000 1.425 842 I CB -0.323 37.759 38.000 0.137 0.000 1.094 842 I HN 0.156 nan 8.210 nan 0.000 0.425 847 K N -1.493 118.917 120.400 0.017 0.000 2.417 847 K HA 0.142 4.192 4.320 -0.451 0.000 0.196 847 K C 0.214 176.821 176.600 0.010 0.000 1.023 847 K CA 0.095 56.389 56.287 0.012 0.000 1.122 847 K CB -0.147 32.359 32.500 0.010 0.000 0.850 847 K HN 0.351 nan 8.250 nan 0.000 0.521 848 N N 1.310 120.019 118.700 0.014 0.000 2.476 848 N HA 0.400 4.869 4.740 -0.451 0.000 0.257 848 N C -2.225 173.294 175.510 0.014 0.000 0.970 848 N CA -2.625 50.432 53.050 0.013 0.000 0.938 848 N CB 2.033 40.529 38.487 0.015 0.000 1.144 848 N HN -0.139 nan 8.380 nan 0.000 0.500 849 P HA -0.132 nan 4.420 nan 0.000 0.216 849 P C 0.865 178.175 177.300 0.017 0.000 1.150 849 P CA 1.491 64.597 63.100 0.009 0.000 0.843 849 P CB 0.217 31.918 31.700 0.003 0.000 0.787 850 T N -0.686 113.877 114.554 0.016 0.000 2.803 850 T HA -0.151 3.928 4.350 -0.451 0.000 0.269 850 T C 1.970 176.688 174.700 0.030 0.000 1.052 850 T CA 1.844 63.955 62.100 0.017 0.000 1.136 850 T CB -0.778 68.095 68.868 0.008 0.000 0.864 850 T HN 0.321 nan 8.240 nan 0.000 0.467 851 S N 0.688 116.408 115.700 0.033 0.000 2.357 851 S HA -0.106 4.093 4.470 -0.451 0.000 0.221 851 S C 2.340 176.979 174.600 0.065 0.000 1.031 851 S CA 0.972 59.199 58.200 0.045 0.000 0.982 851 S CB -1.087 62.137 63.200 0.040 0.000 0.853 851 S HN 0.596 nan 8.310 nan 0.000 0.458 852 C N 1.749 121.084 119.300 0.059 0.000 2.435 852 C HA 0.094 4.283 4.460 -0.451 0.000 0.279 852 C C 3.257 178.316 174.990 0.115 0.000 1.321 852 C CA 0.874 59.938 59.018 0.076 0.000 1.752 852 C CB -1.590 26.175 27.740 0.041 0.000 1.959 852 C HN 0.655 nan 8.230 nan 0.000 0.500 853 S N 0.444 116.201 115.700 0.095 0.000 2.345 853 S HA -0.126 4.073 4.470 -0.451 0.000 0.220 853 S C 2.528 177.239 174.600 0.185 0.000 1.031 853 S CA 1.880 60.158 58.200 0.131 0.000 0.996 853 S CB -0.487 62.758 63.200 0.075 0.000 0.882 853 S HN 0.759 nan 8.310 nan 0.000 0.445 854 R N 1.536 122.108 120.500 0.120 0.000 2.091 854 R HA 0.005 4.075 4.340 -0.451 0.000 0.238 854 R C 2.117 178.531 176.300 0.190 0.000 1.136 854 R CA 2.097 58.270 56.100 0.121 0.000 0.959 854 R CB -1.163 29.174 30.300 0.062 0.000 0.856 854 R HN 0.324 nan 8.270 nan 0.000 0.437 855 R N -0.560 120.040 120.500 0.166 0.000 2.066 855 R HA 0.019 4.089 4.340 -0.451 0.000 0.232 855 R C 2.005 178.411 176.300 0.177 0.000 1.131 855 R CA 1.835 58.029 56.100 0.156 0.000 0.955 855 R CB -1.068 29.314 30.300 0.138 0.000 0.851 855 R HN 0.506 nan 8.270 nan 0.000 0.432 856 F N -0.020 119.970 119.950 0.067 0.000 2.126 856 F HA -0.206 4.052 4.527 -0.448 0.000 0.299 856 F C 1.933 177.756 175.800 0.039 0.000 1.096 856 F CA 1.745 59.758 58.000 0.023 0.000 1.255 856 F CB -0.708 38.301 39.000 0.014 0.000 0.997 856 F HN 0.178 nan 8.300 nan 0.000 0.479 857 Y N 1.132 121.482 120.300 0.084 0.000 2.114 857 Y HA -0.329 3.945 4.550 -0.460 0.000 0.282 857 Y C 2.530 178.392 175.900 -0.063 0.000 1.165 857 Y CA 2.425 60.549 58.100 0.039 0.000 1.148 857 Y CB -0.684 37.831 38.460 0.091 0.000 0.972 857 Y HN 0.203 nan 8.280 nan 0.000 0.504 858 Q N -0.253 119.592 119.800 0.074 0.000 2.050 858 Q HA -0.183 3.886 4.340 -0.451 0.000 0.202 858 Q C 2.329 178.252 176.000 -0.129 0.000 0.980 858 Q CA 1.944 57.739 55.803 -0.013 0.000 0.840 858 Q CB -0.238 28.547 28.738 0.078 0.000 0.898 858 Q HN 0.515 nan 8.270 nan 0.000 0.424 859 L N 0.392 121.526 121.223 -0.148 0.000 2.093 859 L HA -0.142 3.927 4.340 -0.451 0.000 0.208 859 L C 2.699 179.375 176.870 -0.324 0.000 1.085 859 L CA 1.615 56.349 54.840 -0.176 0.000 0.755 859 L CB -1.094 40.886 42.059 -0.133 0.000 0.904 859 L HN 0.448 nan 8.230 nan 0.000 0.435 860 T N -3.211 110.995 114.554 -0.579 0.000 2.821 860 T HA -0.131 3.949 4.350 -0.451 0.000 0.267 860 T C 1.955 176.534 174.700 -0.201 0.000 1.046 860 T CA 0.522 62.199 62.100 -0.704 0.000 1.139 860 T CB -0.120 68.003 68.868 -1.242 0.000 0.871 860 T HN 0.073 nan 8.240 nan 0.000 0.454 861 K N 0.851 121.103 120.400 -0.246 0.000 2.063 861 K HA 0.035 4.085 4.320 -0.451 0.000 0.208 861 K C 2.262 178.814 176.600 -0.080 0.000 1.048 861 K CA 0.940 57.090 56.287 -0.228 0.000 0.928 861 K CB -0.875 31.357 32.500 -0.447 0.000 0.713 861 K HN 0.329 nan 8.250 nan 0.000 0.442 862 L N 1.431 122.602 121.223 -0.086 0.000 2.017 862 L HA -0.133 3.936 4.340 -0.451 0.000 0.208 862 L C 2.218 179.099 176.870 0.019 0.000 1.073 862 L CA 1.354 56.179 54.840 -0.024 0.000 0.745 862 L CB -0.520 41.519 42.059 -0.034 0.000 0.894 862 L HN 0.080 nan 8.230 nan 0.000 0.432 863 L N -0.647 120.565 121.223 -0.019 0.000 2.013 863 L HA -0.281 3.788 4.340 -0.451 0.000 0.212 863 L C 2.296 179.197 176.870 0.052 0.000 1.073 863 L CA 1.611 56.433 54.840 -0.031 0.000 0.753 863 L CB -0.891 41.164 42.059 -0.008 0.000 0.890 863 L HN 0.295 nan 8.230 nan 0.000 0.432 864 D N -0.428 120.065 120.400 0.156 0.000 2.158 864 D HA -0.188 4.181 4.640 -0.451 0.000 0.197 864 D C 2.365 178.794 176.300 0.215 0.000 0.995 864 D CA 1.731 55.888 54.000 0.261 0.000 0.846 864 D CB -0.179 40.857 40.800 0.392 0.000 0.941 864 D HN 0.386 nan 8.370 nan 0.000 0.456 865 S N -0.251 115.525 115.700 0.128 0.000 2.447 865 S HA -0.091 4.109 4.470 -0.451 0.000 0.233 865 S C 2.109 176.767 174.600 0.097 0.000 1.006 865 S CA 0.603 58.865 58.200 0.105 0.000 0.957 865 S CB -0.386 62.857 63.200 0.073 0.000 0.773 865 S HN 0.095 nan 8.310 nan 0.000 0.507 866 V N 1.785 121.750 119.914 0.086 0.000 2.407 866 V HA -0.143 3.706 4.120 -0.451 0.000 0.248 866 V C 2.983 179.099 176.094 0.036 0.000 1.055 866 V CA 1.731 64.074 62.300 0.072 0.000 1.049 866 V CB -0.774 31.078 31.823 0.049 0.000 0.662 866 V HN 0.486 nan 8.190 nan 0.000 0.455 867 Q N -0.382 119.439 119.800 0.036 0.000 2.046 867 Q HA -0.127 3.942 4.340 -0.451 0.000 0.200 867 Q C 0.353 176.399 176.000 0.076 0.000 0.975 867 Q CA 1.869 57.678 55.803 0.010 0.000 0.836 867 Q CB -1.960 26.704 28.738 -0.123 0.000 0.896 867 Q HN 0.524 nan 8.270 nan 0.000 0.428 868 P HA -0.089 nan 4.420 nan 0.000 0.218 868 P C 1.432 178.762 177.300 0.049 0.000 1.149 868 P CA 1.012 64.173 63.100 0.101 0.000 0.817 868 P CB -0.163 31.593 31.700 0.093 0.000 0.785 869 I N -0.399 120.190 120.570 0.032 0.000 2.142 869 I HA -0.246 3.653 4.170 -0.451 0.000 0.240 869 I C 2.391 178.477 176.117 -0.051 0.000 1.078 869 I CA 1.561 62.863 61.300 0.003 0.000 1.343 869 I CB -1.027 36.981 38.000 0.014 0.000 1.046 869 I HN -0.090 nan 8.210 nan 0.000 0.405 870 A N 0.704 123.466 122.820 -0.096 0.000 1.908 870 A HA -0.260 3.790 4.320 -0.451 0.000 0.218 870 A C 2.480 179.862 177.584 -0.336 0.000 1.181 870 A CA 1.784 53.651 52.037 -0.284 0.000 0.627 870 A CB -0.706 18.132 19.000 -0.271 0.000 0.818 870 A HN 0.343 nan 8.150 nan 0.000 0.445 871 R N -0.254 120.216 120.500 -0.050 0.000 2.081 871 R HA -0.145 3.924 4.340 -0.451 0.000 0.235 871 R C 2.034 178.388 176.300 0.091 0.000 1.131 871 R CA 1.701 57.865 56.100 0.107 0.000 0.960 871 R CB -0.284 30.088 30.300 0.120 0.000 0.856 871 R HN 0.709 nan 8.270 nan 0.000 0.436 872 E N 0.330 120.564 120.200 0.057 0.000 2.110 872 E HA -0.201 3.879 4.350 -0.451 0.000 0.193 872 E C 2.084 178.760 176.600 0.126 0.000 0.988 872 E CA 1.241 57.697 56.400 0.094 0.000 0.804 872 E CB -0.063 29.677 29.700 0.067 0.000 0.745 872 E HN 0.362 nan 8.360 nan 0.000 0.458 873 L N -0.167 121.075 121.223 0.033 0.000 2.109 873 L HA -0.159 3.910 4.340 -0.451 0.000 0.207 873 L C 2.234 179.201 176.870 0.161 0.000 1.086 873 L CA 1.175 56.052 54.840 0.061 0.000 0.760 873 L CB -0.500 41.516 42.059 -0.072 0.000 0.910 873 L HN 0.216 nan 8.230 nan 0.000 0.437 874 H N -1.095 118.042 119.070 0.112 0.000 2.319 874 H HA -0.262 4.024 4.556 -0.450 0.000 0.297 874 H C 2.368 177.823 175.328 0.212 0.000 1.097 874 H CA 1.540 57.662 56.048 0.124 0.000 1.285 874 H CB 0.138 29.915 29.762 0.025 0.000 1.368 874 H HN 0.214 nan 8.280 nan 0.000 0.495 875 Q N 0.386 120.378 119.800 0.321 0.000 2.050 875 Q HA -0.153 3.916 4.340 -0.451 0.000 0.202 875 Q C 2.025 178.242 176.000 0.362 0.000 0.980 875 Q CA 1.545 57.528 55.803 0.299 0.000 0.840 875 Q CB -0.455 28.417 28.738 0.223 0.000 0.898 875 Q HN 0.483 nan 8.270 nan 0.000 0.424 876 F N -0.155 119.924 119.950 0.215 0.000 2.134 876 F HA -0.181 4.077 4.527 -0.448 0.000 0.299 876 F C 2.321 178.277 175.800 0.259 0.000 1.097 876 F CA 1.988 60.114 58.000 0.210 0.000 1.264 876 F CB -0.655 38.449 39.000 0.172 0.000 1.001 876 F HN 0.143 nan 8.300 nan 0.000 0.479 877 T N -0.452 114.402 114.554 0.499 0.000 2.857 877 T HA -0.188 3.892 4.350 -0.451 0.000 0.266 877 T C 1.806 176.702 174.700 0.326 0.000 1.048 877 T CA 1.362 63.748 62.100 0.476 0.000 1.139 877 T CB -0.665 68.540 68.868 0.563 0.000 0.874 877 T HN 0.347 nan 8.240 nan 0.000 0.455 878 F N 2.235 122.287 119.950 0.169 0.000 2.075 878 F HA -0.082 4.174 4.527 -0.452 0.000 0.297 878 F C 1.980 177.782 175.800 0.003 0.000 1.113 878 F CA 1.871 59.910 58.000 0.064 0.000 1.218 878 F CB -0.511 38.536 39.000 0.079 0.000 0.984 878 F HN 0.116 nan 8.300 nan 0.000 0.472 879 D N 0.641 121.026 120.400 -0.025 0.000 2.133 879 D HA -0.202 4.167 4.640 -0.451 0.000 0.195 879 D C 2.241 178.416 176.300 -0.208 0.000 0.997 879 D CA 1.533 55.428 54.000 -0.176 0.000 0.840 879 D CB -0.725 40.041 40.800 -0.057 0.000 0.947 879 D HN 0.331 nan 8.370 nan 0.000 0.452 880 L N 0.565 121.701 121.223 -0.145 0.000 2.093 880 L HA -0.075 3.994 4.340 -0.451 0.000 0.208 880 L C 2.064 178.951 176.870 0.029 0.000 1.085 880 L CA 1.161 56.000 54.840 -0.001 0.000 0.755 880 L CB -0.713 41.427 42.059 0.135 0.000 0.904 880 L HN 0.007 nan 8.230 nan 0.000 0.435 881 L N -0.666 120.411 121.223 -0.243 0.000 2.017 881 L HA -0.174 3.896 4.340 -0.451 0.000 0.208 881 L C 2.367 179.014 176.870 -0.373 0.000 1.073 881 L CA 1.713 56.157 54.840 -0.661 0.000 0.745 881 L CB -0.719 40.847 42.059 -0.821 0.000 0.894 881 L HN 0.199 nan 8.230 nan 0.000 0.432 882 I N 0.680 121.003 120.570 -0.412 0.000 2.248 882 I HA -0.291 3.608 4.170 -0.451 0.000 0.248 882 I C 2.151 178.230 176.117 -0.063 0.000 1.107 882 I CA 2.000 63.109 61.300 -0.319 0.000 1.373 882 I CB -1.316 36.409 38.000 -0.459 0.000 1.055 882 I HN 0.572 nan 8.210 nan 0.000 0.418 883 K N 0.391 120.785 120.400 -0.010 0.000 2.399 883 K HA 0.153 4.203 4.320 -0.451 0.000 0.204 883 K C 1.605 178.318 176.600 0.189 0.000 1.023 883 K CA 0.472 56.822 56.287 0.104 0.000 1.127 883 K CB 0.032 32.528 32.500 -0.006 0.000 0.856 883 K HN 0.168 nan 8.250 nan 0.000 0.514 884 S N 1.922 117.767 115.700 0.242 0.000 2.383 884 S HA -0.268 3.931 4.470 -0.451 0.000 0.229 884 S C 2.066 176.826 174.600 0.266 0.000 1.030 884 S CA 1.323 59.689 58.200 0.277 0.000 1.002 884 S CB -0.951 62.450 63.200 0.334 0.000 0.829 884 S HN 0.680 nan 8.310 nan 0.000 0.467 885 H N 1.665 120.763 119.070 0.046 0.000 2.422 885 H HA 0.067 4.352 4.556 -0.451 0.000 0.298 885 H C 1.733 177.082 175.328 0.036 0.000 1.098 885 H CA 1.451 57.520 56.048 0.035 0.000 1.315 885 H CB -0.814 28.955 29.762 0.012 0.000 1.382 885 H HN 0.359 nan 8.280 nan 0.000 0.523 886 M N 1.169 120.578 119.600 -0.318 0.000 2.562 886 M HA 0.046 4.255 4.480 -0.451 0.000 0.257 886 M C 1.541 177.810 176.300 -0.052 0.000 1.099 886 M CA 0.619 55.769 55.300 -0.251 0.000 1.099 886 M CB -0.041 32.369 32.600 -0.315 0.000 1.427 886 M HN 0.371 nan 8.290 nan 0.000 0.489 887 V N -4.370 115.570 119.914 0.044 0.000 3.346 887 V HA 0.323 4.173 4.120 -0.451 0.000 0.309 887 V C 0.579 176.755 176.094 0.136 0.000 1.457 887 V CA -0.149 62.232 62.300 0.135 0.000 1.069 887 V CB -0.212 31.780 31.823 0.283 0.000 0.944 887 V HN 0.382 nan 8.190 nan 0.000 0.449 888 S N -0.411 115.343 115.700 0.092 0.000 3.698 888 S HA -0.134 4.066 4.470 -0.451 0.000 0.338 888 S C 0.146 174.768 174.600 0.037 0.000 1.089 888 S CA 0.756 58.995 58.200 0.066 0.000 0.991 888 S CB -1.981 61.250 63.200 0.052 0.000 0.909 888 S HN 0.780 nan 8.310 nan 0.000 0.485 889 V N 2.074 122.021 119.914 0.054 0.000 2.370 889 V HA 0.339 4.189 4.120 -0.451 0.000 0.283 889 V C 0.201 176.311 176.094 0.026 0.000 1.023 889 V CA -0.783 61.498 62.300 -0.032 0.000 0.857 889 V CB 1.596 33.377 31.823 -0.069 0.000 0.985 889 V HN 0.299 nan 8.190 nan 0.000 0.443 890 D N 4.250 124.611 120.400 -0.065 0.000 2.264 890 D HA 0.420 4.789 4.640 -0.451 0.000 0.250 890 D C -0.696 175.525 176.300 -0.132 0.000 1.113 890 D CA 0.145 54.139 54.000 -0.010 0.000 0.871 890 D CB 1.457 42.243 40.800 -0.024 0.000 1.167 890 D HN 0.275 nan 8.370 nan 0.000 0.447 891 F N 2.272 122.216 119.950 -0.010 0.000 2.402 891 F HA 0.307 4.563 4.527 -0.451 0.000 0.355 891 F C -1.685 174.103 175.800 -0.020 0.000 1.123 891 F CA -1.864 56.129 58.000 -0.012 0.000 1.021 891 F CB 1.443 40.442 39.000 -0.002 0.000 1.160 891 F HN 0.042 nan 8.300 nan 0.000 0.451 892 P HA 0.041 nan 4.420 nan 0.000 0.272 892 P C 0.941 178.276 177.300 0.058 0.000 1.254 892 P CA -0.248 62.882 63.100 0.049 0.000 0.795 892 P CB 0.769 32.469 31.700 -0.001 0.000 1.022 893 E N 0.031 120.244 120.200 0.022 0.000 2.021 893 E HA -0.224 3.856 4.350 -0.451 0.000 0.200 893 E C 1.667 178.266 176.600 -0.000 0.000 1.015 893 E CA 1.633 58.040 56.400 0.011 0.000 0.824 893 E CB -0.248 29.451 29.700 -0.002 0.000 0.762 893 E HN 0.321 nan 8.360 nan 0.000 0.454 894 M N -0.401 119.184 119.600 -0.026 0.000 2.117 894 M HA -0.176 4.033 4.480 -0.451 0.000 0.262 894 M C 2.442 178.700 176.300 -0.069 0.000 1.065 894 M CA 1.058 56.325 55.300 -0.055 0.000 1.114 894 M CB -0.214 32.332 32.600 -0.090 0.000 1.361 894 M HN 0.255 nan 8.290 nan 0.000 0.408 895 M N 0.246 119.810 119.600 -0.060 0.000 2.080 895 M HA -0.138 4.072 4.480 -0.451 0.000 0.260 895 M C 2.507 178.855 176.300 0.080 0.000 1.068 895 M CA 1.988 57.273 55.300 -0.025 0.000 1.109 895 M CB -1.556 31.084 32.600 0.067 0.000 1.342 895 M HN 0.331 nan 8.290 nan 0.000 0.405 896 A N -0.477 122.397 122.820 0.090 0.000 1.902 896 A HA -0.212 3.837 4.320 -0.451 0.000 0.217 896 A C 2.152 179.730 177.584 -0.010 0.000 1.181 896 A CA 2.051 54.092 52.037 0.007 0.000 0.623 896 A CB -0.757 18.249 19.000 0.010 0.000 0.818 896 A HN 0.594 nan 8.150 nan 0.000 0.443 897 E N -0.182 120.021 120.200 0.005 0.000 2.047 897 E HA -0.142 3.937 4.350 -0.451 0.000 0.191 897 E C 1.856 178.479 176.600 0.038 0.000 0.987 897 E CA 1.243 57.650 56.400 0.010 0.000 0.799 897 E CB -0.245 29.456 29.700 0.001 0.000 0.752 897 E HN 0.635 nan 8.360 nan 0.000 0.449 898 I N 0.752 121.346 120.570 0.041 0.000 2.226 898 I HA -0.269 3.630 4.170 -0.451 0.000 0.245 898 I C 2.265 178.497 176.117 0.193 0.000 1.100 898 I CA 1.054 62.415 61.300 0.101 0.000 1.374 898 I CB -0.171 37.863 38.000 0.056 0.000 1.057 898 I HN 0.228 nan 8.210 nan 0.000 0.413 899 I N 0.344 121.032 120.570 0.197 0.000 2.676 899 I HA -0.209 3.690 4.170 -0.451 0.000 0.259 899 I C 2.432 178.679 176.117 0.216 0.000 1.194 899 I CA 1.311 62.766 61.300 0.258 0.000 1.473 899 I CB -0.237 37.907 38.000 0.241 0.000 1.096 899 I HN 0.293 nan 8.210 nan 0.000 0.443 900 S N -0.882 114.894 115.700 0.127 0.000 2.486 900 S HA 0.083 4.283 4.470 -0.451 0.000 0.220 900 S C 1.597 176.269 174.600 0.120 0.000 1.011 900 S CA 0.138 58.414 58.200 0.126 0.000 0.921 900 S CB 0.092 63.312 63.200 0.034 0.000 0.785 900 S HN 0.204 nan 8.310 nan 0.000 0.517 901 V N 0.847 120.822 119.914 0.102 0.000 2.911 901 V HA 0.115 3.964 4.120 -0.451 0.000 0.237 901 V C 2.496 178.654 176.094 0.107 0.000 1.156 901 V CA 0.526 62.877 62.300 0.085 0.000 1.180 901 V CB -0.196 31.666 31.823 0.063 0.000 0.932 901 V HN 0.296 nan 8.190 nan 0.000 0.483 902 Q N 0.054 119.942 119.800 0.146 0.000 2.134 902 Q HA 0.065 4.134 4.340 -0.451 0.000 0.195 902 Q C 2.358 178.472 176.000 0.191 0.000 0.958 902 Q CA 1.145 57.088 55.803 0.233 0.000 0.840 902 Q CB -0.592 28.279 28.738 0.222 0.000 0.918 902 Q HN 0.468 nan 8.270 nan 0.000 0.467 903 V N 2.306 122.307 119.914 0.145 0.000 2.332 903 V HA -0.185 3.664 4.120 -0.451 0.000 0.248 903 V C -0.747 175.269 176.094 -0.131 0.000 1.055 903 V CA 1.955 64.252 62.300 -0.006 0.000 1.038 903 V CB -1.705 30.193 31.823 0.125 0.000 0.651 903 V HN 0.213 nan 8.190 nan 0.000 0.450 904 P HA -0.140 nan 4.420 nan 0.000 0.218 904 P C 1.512 178.704 177.300 -0.181 0.000 1.148 904 P CA 1.280 64.224 63.100 -0.259 0.000 0.822 904 P CB -0.074 31.525 31.700 -0.167 0.000 0.784 905 K N -0.736 119.602 120.400 -0.104 0.000 2.147 905 K HA -0.080 3.969 4.320 -0.451 0.000 0.205 905 K C 1.980 178.457 176.600 -0.205 0.000 1.049 905 K CA 1.108 57.320 56.287 -0.124 0.000 0.936 905 K CB -0.502 31.954 32.500 -0.073 0.000 0.722 905 K HN 0.219 nan 8.250 nan 0.000 0.446 906 I N 0.965 121.390 120.570 -0.242 0.000 2.233 906 I HA -0.249 3.650 4.170 -0.451 0.000 0.243 906 I C 2.109 178.109 176.117 -0.195 0.000 1.093 906 I CA 1.106 62.245 61.300 -0.269 0.000 1.380 906 I CB -0.226 37.552 38.000 -0.371 0.000 1.067 906 I HN 0.078 nan 8.210 nan 0.000 0.413 907 L N 0.479 121.576 121.223 -0.209 0.000 2.201 907 L HA -0.145 3.925 4.340 -0.451 0.000 0.212 907 L C 2.459 179.240 176.870 -0.150 0.000 1.105 907 L CA 1.403 56.135 54.840 -0.179 0.000 0.775 907 L CB -0.594 41.297 42.059 -0.280 0.000 0.913 907 L HN 0.360 nan 8.230 nan 0.000 0.440 908 S N -1.038 114.569 115.700 -0.155 0.000 2.593 908 S HA 0.183 4.382 4.470 -0.451 0.000 0.217 908 S C 1.518 176.061 174.600 -0.094 0.000 0.966 908 S CA 0.317 58.448 58.200 -0.114 0.000 0.914 908 S CB 0.467 63.602 63.200 -0.108 0.000 0.776 908 S HN 0.526 nan 8.310 nan 0.000 0.523 909 G N 1.588 110.325 108.800 -0.104 0.000 2.159 909 G HA2 -0.294 3.395 3.960 -0.451 0.000 0.256 909 G HA3 -0.294 3.395 3.960 -0.451 0.000 0.256 909 G C 0.762 175.598 174.900 -0.106 0.000 0.977 909 G CA 0.497 45.543 45.100 -0.091 0.000 0.652 909 G HN 0.536 nan 8.290 nan 0.000 0.531 910 K N -0.833 119.490 120.400 -0.129 0.000 2.155 910 K HA 0.272 4.321 4.320 -0.451 0.000 0.203 910 K C 0.756 177.238 176.600 -0.197 0.000 1.052 910 K CA 1.192 57.397 56.287 -0.137 0.000 0.948 910 K CB 0.383 32.809 32.500 -0.123 0.000 0.728 910 K HN 0.313 nan 8.250 nan 0.000 0.448 911 V N 2.113 121.864 119.914 -0.271 0.000 2.487 911 V HA 0.256 4.105 4.120 -0.451 0.000 0.298 911 V C -0.661 175.266 176.094 -0.278 0.000 1.028 911 V CA -0.855 61.211 62.300 -0.390 0.000 0.860 911 V CB 1.685 33.051 31.823 -0.762 0.000 0.991 911 V HN 0.063 nan 8.190 nan 0.000 0.427 912 K N 5.291 125.561 120.400 -0.216 0.000 2.426 912 K HA 0.581 4.630 4.320 -0.451 0.000 0.251 912 K C -2.862 173.655 176.600 -0.139 0.000 0.941 912 K CA -1.900 54.308 56.287 -0.132 0.000 0.808 912 K CB 2.811 35.270 32.500 -0.069 0.000 1.265 912 K HN 0.330 nan 8.250 nan 0.000 0.432 913 P HA 0.111 nan 4.420 nan 0.000 0.269 913 P C -0.492 176.645 177.300 -0.272 0.000 1.215 913 P CA 0.003 62.941 63.100 -0.270 0.000 0.780 913 P CB 0.461 31.866 31.700 -0.491 0.000 0.898 914 I N 2.244 122.648 120.570 -0.276 0.000 2.304 914 I HA 0.217 4.116 4.170 -0.451 0.000 0.291 914 I C 0.062 175.971 176.117 -0.347 0.000 1.018 914 I CA -0.561 60.608 61.300 -0.217 0.000 1.260 914 I CB 0.014 37.929 38.000 -0.142 0.000 1.390 914 I HN 0.249 nan 8.210 nan 0.000 0.475 915 Y N 4.874 125.090 120.300 -0.139 0.000 2.352 915 Y HA 0.296 4.574 4.550 -0.453 0.000 0.326 915 Y C 0.656 176.429 175.900 -0.211 0.000 1.166 915 Y CA -0.304 57.732 58.100 -0.106 0.000 1.182 915 Y CB 1.077 39.531 38.460 -0.010 0.000 1.216 915 Y HN 0.405 nan 8.280 nan 0.000 0.474 916 F N -0.310 119.693 119.950 0.090 0.000 2.128 916 F HA -0.044 4.214 4.527 -0.450 0.000 0.295 916 F C 0.757 176.414 175.800 -0.239 0.000 1.100 916 F CA 1.059 58.980 58.000 -0.132 0.000 1.260 916 F CB -0.205 38.618 39.000 -0.295 0.000 1.009 916 F HN 0.496 nan 8.300 nan 0.000 0.476 917 H N -1.837 117.382 119.070 0.247 0.000 2.567 917 H HA 0.362 4.651 4.556 -0.445 0.000 0.345 917 H C -0.145 175.212 175.328 0.049 0.000 1.169 917 H CA -0.875 55.246 56.048 0.122 0.000 1.227 917 H CB 0.858 30.650 29.762 0.050 0.000 1.607 917 H HN -0.261 nan 8.280 nan 0.000 0.534 918 T N 3.509 118.146 114.554 0.139 0.000 2.814 918 T HA 0.099 4.179 4.350 -0.451 0.000 0.297 918 T C 0.223 174.897 174.700 -0.044 0.000 0.956 918 T CA -0.819 61.297 62.100 0.026 0.000 1.123 918 T CB 0.481 69.371 68.868 0.036 0.000 0.902 918 T HN 0.358 nan 8.240 nan 0.000 0.528 919 Q N 0.000 119.692 119.800 -0.179 0.000 2.315 919 Q HA 0.000 4.069 4.340 -0.451 0.000 0.214 919 Q CA 0.000 55.664 55.803 -0.231 0.000 1.022 919 Q CB 0.000 28.450 28.738 -0.479 0.000 1.108 919 Q HN 0.000 nan 8.270 nan 0.000 0.481