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 2q7k_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 IIAXXXXXXX SCSRRFYQLT KLLDSVQPIA DATA SEQUENCE RELYQFTFDL 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 0.000 177.338 177.300 0.063 0.000 1.155 671 P CA 0.000 63.132 63.100 0.054 0.000 0.800 671 P CB 0.000 31.736 31.700 0.059 0.000 0.726 672 I N 0.735 121.344 120.570 0.064 0.000 2.127 672 I HA -0.224 3.744 4.170 -0.337 0.000 0.241 672 I C 2.076 178.239 176.117 0.078 0.000 1.075 672 I CA 2.212 63.547 61.300 0.059 0.000 1.334 672 I CB -1.309 36.724 38.000 0.054 0.000 1.040 672 I HN 0.389 nan 8.210 nan 0.000 0.405 673 F N 0.191 120.117 119.950 -0.039 0.000 2.102 673 F HA -0.151 4.173 4.527 -0.338 0.000 0.298 673 F C 2.196 177.981 175.800 -0.026 0.000 1.105 673 F CA 2.070 60.035 58.000 -0.058 0.000 1.239 673 F CB -0.259 38.678 39.000 -0.105 0.000 0.991 673 F HN 0.202 nan 8.300 nan 0.000 0.474 674 L N 0.022 121.280 121.223 0.057 0.000 2.093 674 L HA -0.242 3.896 4.340 -0.337 0.000 0.208 674 L C 2.210 179.044 176.870 -0.060 0.000 1.085 674 L CA 1.028 55.854 54.840 -0.023 0.000 0.755 674 L CB -0.748 41.357 42.059 0.077 0.000 0.904 674 L HN 0.160 nan 8.230 nan 0.000 0.435 675 N N -0.213 118.472 118.700 -0.024 0.000 2.061 675 N HA -0.193 4.345 4.740 -0.337 0.000 0.193 675 N C 1.790 177.269 175.510 -0.052 0.000 1.030 675 N CA 1.525 54.563 53.050 -0.021 0.000 0.856 675 N CB -0.657 37.828 38.487 -0.004 0.000 1.023 675 N HN 0.109 nan 8.380 nan 0.000 0.424 676 V N 1.665 121.518 119.914 -0.102 0.000 2.261 676 V HA -0.167 3.751 4.120 -0.337 0.000 0.246 676 V C 2.431 178.444 176.094 -0.135 0.000 1.047 676 V CA 1.214 63.441 62.300 -0.122 0.000 1.015 676 V CB -0.612 31.116 31.823 -0.159 0.000 0.642 676 V HN 0.257 nan 8.190 nan 0.000 0.446 677 L N -0.283 120.799 121.223 -0.236 0.000 2.042 677 L HA -0.237 3.901 4.340 -0.337 0.000 0.210 677 L C 2.594 179.463 176.870 -0.002 0.000 1.076 677 L CA 1.868 56.627 54.840 -0.135 0.000 0.749 677 L CB -0.732 41.197 42.059 -0.218 0.000 0.893 677 L HN 0.426 nan 8.230 nan 0.000 0.432 678 E N 0.156 120.348 120.200 -0.014 0.000 2.072 678 E HA -0.189 3.959 4.350 -0.337 0.000 0.191 678 E C 2.313 178.937 176.600 0.039 0.000 0.985 678 E CA 1.144 57.560 56.400 0.027 0.000 0.801 678 E CB -0.163 29.551 29.700 0.023 0.000 0.750 678 E HN 0.491 nan 8.360 nan 0.000 0.452 679 A N 1.514 124.347 122.820 0.021 0.000 1.930 679 A HA -0.134 3.984 4.320 -0.337 0.000 0.217 679 A C 2.208 179.826 177.584 0.057 0.000 1.175 679 A CA 1.250 53.305 52.037 0.030 0.000 0.627 679 A CB -0.684 18.322 19.000 0.011 0.000 0.815 679 A HN 0.418 nan 8.150 nan 0.000 0.443 680 I N -2.883 117.735 120.570 0.080 0.000 3.883 680 I HA 0.239 4.207 4.170 -0.337 0.000 0.326 680 I C 0.496 176.776 176.117 0.271 0.000 1.283 680 I CA -0.098 61.290 61.300 0.147 0.000 1.161 680 I CB -0.128 37.929 38.000 0.095 0.000 1.012 680 I HN 0.089 nan 8.210 nan 0.000 0.421 681 E N 3.937 124.257 120.200 0.199 0.000 2.417 681 E HA 0.218 4.366 4.350 -0.337 0.000 0.261 681 E C -2.139 174.512 176.600 0.084 0.000 1.000 681 E CA -1.695 54.789 56.400 0.140 0.000 0.919 681 E CB 0.242 29.997 29.700 0.092 0.000 0.955 681 E HN 0.228 nan 8.360 nan 0.000 0.455 682 P HA 0.137 nan 4.420 nan 0.000 0.267 682 P C -0.025 177.252 177.300 -0.038 0.000 1.200 682 P CA -0.034 63.070 63.100 0.006 0.000 0.772 682 P CB 1.006 32.662 31.700 -0.074 0.000 0.855 683 G N 0.760 109.530 108.800 -0.049 0.000 2.531 683 G HA2 0.329 4.087 3.960 -0.337 0.000 0.253 683 G HA3 0.329 4.087 3.960 -0.337 0.000 0.253 683 G C -0.551 174.278 174.900 -0.118 0.000 1.439 683 G CA -0.568 44.500 45.100 -0.054 0.000 1.056 683 G HN 0.398 nan 8.290 nan 0.000 0.555 684 V N -0.263 119.608 119.914 -0.071 0.000 2.637 684 V HA 0.316 4.234 4.120 -0.337 0.000 0.296 684 V C 0.013 176.049 176.094 -0.097 0.000 1.046 684 V CA -0.098 62.170 62.300 -0.053 0.000 1.066 684 V CB 1.123 32.945 31.823 -0.001 0.000 0.968 684 V HN 0.340 nan 8.190 nan 0.000 0.483 685 V N 4.356 124.220 119.914 -0.084 0.000 2.483 685 V HA 0.348 4.266 4.120 -0.337 0.000 0.297 685 V C -0.086 176.008 176.094 0.001 0.000 1.027 685 V CA -0.586 61.674 62.300 -0.066 0.000 0.855 685 V CB 1.623 33.375 31.823 -0.118 0.000 0.995 685 V HN 0.993 nan 8.190 nan 0.000 0.424 686 C N 2.995 122.307 119.300 0.020 0.000 2.398 686 C HA 0.639 4.897 4.460 -0.337 0.000 0.364 686 C C 1.746 176.754 174.990 0.029 0.000 1.219 686 C CA 0.191 59.222 59.018 0.022 0.000 2.312 686 C CB 1.236 28.991 27.740 0.024 0.000 2.428 686 C HN 1.029 nan 8.230 nan 0.000 0.564 687 A N 1.103 123.939 122.820 0.026 0.000 2.081 687 A HA 0.433 4.551 4.320 -0.337 0.000 0.214 687 A C 1.742 179.350 177.584 0.041 0.000 1.158 687 A CA 1.094 53.147 52.037 0.027 0.000 0.724 687 A CB -0.779 18.230 19.000 0.014 0.000 0.826 687 A HN 2.128 nan 8.150 nan 0.000 0.463 688 G N -1.158 107.672 108.800 0.049 0.000 2.137 688 G HA2 -0.280 3.478 3.960 -0.337 0.000 0.237 688 G HA3 -0.280 3.478 3.960 -0.337 0.000 0.237 688 G C 0.058 174.991 174.900 0.055 0.000 1.002 688 G CA 0.465 45.588 45.100 0.039 0.000 0.702 688 G HN 0.982 nan 8.290 nan 0.000 0.515 689 H N 0.900 119.960 119.070 -0.017 0.000 2.764 689 H HA 0.473 4.828 4.556 -0.336 0.000 0.341 689 H C -0.005 175.316 175.328 -0.012 0.000 1.072 689 H CA 0.088 56.126 56.048 -0.017 0.000 1.444 689 H CB 1.067 30.824 29.762 -0.009 0.000 1.458 689 H HN 0.100 nan 8.280 nan 0.000 0.572 690 D N 3.582 123.617 120.400 -0.608 0.000 2.422 690 D HA -0.001 4.437 4.640 -0.337 0.000 0.227 690 D C 0.103 176.109 176.300 -0.490 0.000 1.190 690 D CA -0.088 53.669 54.000 -0.405 0.000 0.905 690 D CB 0.014 40.650 40.800 -0.273 0.000 1.034 690 D HN 0.586 nan 8.370 nan 0.000 0.507 691 N N 3.080 121.657 118.700 -0.204 0.000 2.521 691 N HA -0.049 4.489 4.740 -0.337 0.000 0.188 691 N C 0.661 176.148 175.510 -0.039 0.000 1.146 691 N CA 0.142 53.166 53.050 -0.042 0.000 0.893 691 N CB 0.272 38.792 38.487 0.055 0.000 0.975 691 N HN 0.485 nan 8.380 nan 0.000 0.451 692 N N 0.823 119.481 118.700 -0.070 0.000 2.446 692 N HA -0.063 4.475 4.740 -0.337 0.000 0.179 692 N C 0.971 176.458 175.510 -0.039 0.000 1.054 692 N CA 0.283 53.307 53.050 -0.042 0.000 0.905 692 N CB 0.254 38.716 38.487 -0.041 0.000 0.973 692 N HN 0.424 nan 8.380 nan 0.000 0.448 693 Q N 2.201 121.963 119.800 -0.063 0.000 2.227 693 Q HA 0.399 4.536 4.340 -0.337 0.000 0.245 693 Q C -2.449 173.555 176.000 0.006 0.000 0.926 693 Q CA -1.916 53.865 55.803 -0.037 0.000 0.895 693 Q CB -0.207 28.493 28.738 -0.063 0.000 1.230 693 Q HN 0.067 nan 8.270 nan 0.000 0.450 694 P HA 0.122 nan 4.420 nan 0.000 0.269 694 P C -1.010 176.349 177.300 0.098 0.000 1.209 694 P CA -0.386 62.754 63.100 0.067 0.000 0.776 694 P CB 0.565 32.303 31.700 0.062 0.000 0.876 695 D N 0.804 121.291 120.400 0.145 0.000 2.458 695 D HA 0.188 4.626 4.640 -0.337 0.000 0.243 695 D C 0.555 176.912 176.300 0.095 0.000 1.146 695 D CA 0.712 54.788 54.000 0.126 0.000 0.877 695 D CB 0.291 41.172 40.800 0.136 0.000 1.176 695 D HN 0.390 nan 8.370 nan 0.000 0.461 696 S N 1.005 116.746 115.700 0.067 0.000 2.588 696 S HA 0.309 4.577 4.470 -0.337 0.000 0.275 696 S C 0.563 175.212 174.600 0.081 0.000 1.130 696 S CA -0.922 57.326 58.200 0.080 0.000 0.855 696 S CB 1.156 64.406 63.200 0.084 0.000 1.116 696 S HN 0.297 nan 8.310 nan 0.000 0.472 697 F N 2.324 122.263 119.950 -0.019 0.000 2.065 697 F HA -0.042 4.283 4.527 -0.338 0.000 0.298 697 F C 2.407 178.216 175.800 0.015 0.000 1.112 697 F CA 2.402 60.398 58.000 -0.007 0.000 1.212 697 F CB -0.941 38.061 39.000 0.003 0.000 0.975 697 F HN 0.823 nan 8.300 nan 0.000 0.476 698 A N 0.360 123.145 122.820 -0.059 0.000 1.902 698 A HA -0.030 4.087 4.320 -0.337 0.000 0.217 698 A C 2.422 179.916 177.584 -0.151 0.000 1.181 698 A CA 1.923 53.861 52.037 -0.164 0.000 0.623 698 A CB -1.606 17.403 19.000 0.014 0.000 0.818 698 A HN 0.568 nan 8.150 nan 0.000 0.443 699 A N -0.323 122.468 122.820 -0.048 0.000 1.898 699 A HA 0.004 4.122 4.320 -0.337 0.000 0.216 699 A C 2.182 179.782 177.584 0.026 0.000 1.181 699 A CA 1.448 53.499 52.037 0.024 0.000 0.620 699 A CB -0.582 18.477 19.000 0.098 0.000 0.819 699 A HN 0.460 nan 8.150 nan 0.000 0.442 700 L N -0.664 120.525 121.223 -0.058 0.000 2.027 700 L HA -0.134 4.004 4.340 -0.337 0.000 0.206 700 L C 2.465 179.229 176.870 -0.177 0.000 1.074 700 L CA 0.652 55.411 54.840 -0.134 0.000 0.745 700 L CB -0.414 41.565 42.059 -0.133 0.000 0.898 700 L HN 0.292 nan 8.230 nan 0.000 0.433 701 L N -0.804 120.243 121.223 -0.293 0.000 2.109 701 L HA -0.120 4.018 4.340 -0.337 0.000 0.207 701 L C 2.673 179.345 176.870 -0.331 0.000 1.086 701 L CA 1.431 56.060 54.840 -0.351 0.000 0.760 701 L CB -1.030 40.685 42.059 -0.573 0.000 0.910 701 L HN 0.226 nan 8.230 nan 0.000 0.437 702 S N -0.358 115.175 115.700 -0.277 0.000 2.370 702 S HA -0.150 4.118 4.470 -0.337 0.000 0.226 702 S C 2.179 176.685 174.600 -0.158 0.000 1.033 702 S CA 1.511 59.578 58.200 -0.222 0.000 1.011 702 S CB 0.011 63.130 63.200 -0.133 0.000 0.852 702 S HN 0.405 nan 8.310 nan 0.000 0.457 703 S N 1.482 117.125 115.700 -0.096 0.000 2.368 703 S HA 0.099 4.367 4.470 -0.337 0.000 0.224 703 S C 1.801 176.320 174.600 -0.136 0.000 1.029 703 S CA 0.716 58.885 58.200 -0.051 0.000 0.988 703 S CB -0.352 62.886 63.200 0.062 0.000 0.838 703 S HN 0.348 nan 8.310 nan 0.000 0.462 704 L N 1.757 122.846 121.223 -0.224 0.000 2.046 704 L HA -0.154 3.984 4.340 -0.337 0.000 0.208 704 L C 2.190 178.949 176.870 -0.186 0.000 1.077 704 L CA 0.899 55.569 54.840 -0.285 0.000 0.747 704 L CB -0.649 41.163 42.059 -0.412 0.000 0.896 704 L HN 0.260 nan 8.230 nan 0.000 0.432 705 N N -0.152 118.416 118.700 -0.219 0.000 2.120 705 N HA -0.220 4.318 4.740 -0.337 0.000 0.188 705 N C 1.817 177.260 175.510 -0.112 0.000 1.024 705 N CA 1.242 54.167 53.050 -0.209 0.000 0.852 705 N CB -0.218 37.994 38.487 -0.458 0.000 1.003 705 N HN 0.278 nan 8.380 nan 0.000 0.424 706 E N 1.006 121.144 120.200 -0.103 0.000 2.077 706 E HA -0.104 4.044 4.350 -0.337 0.000 0.193 706 E C 1.870 178.456 176.600 -0.024 0.000 0.989 706 E CA 0.548 56.918 56.400 -0.050 0.000 0.800 706 E CB -0.466 29.212 29.700 -0.037 0.000 0.746 706 E HN 0.215 nan 8.360 nan 0.000 0.452 707 L N 0.084 121.288 121.223 -0.031 0.000 2.042 707 L HA 0.006 4.144 4.340 -0.337 0.000 0.210 707 L C 2.202 179.090 176.870 0.030 0.000 1.076 707 L CA 2.445 57.285 54.840 -0.000 0.000 0.749 707 L CB -1.128 40.917 42.059 -0.024 0.000 0.893 707 L HN 0.255 nan 8.230 nan 0.000 0.432 708 G N -1.200 107.615 108.800 0.026 0.000 2.446 708 G HA2 -0.370 3.388 3.960 -0.337 0.000 0.217 708 G HA3 -0.370 3.388 3.960 -0.337 0.000 0.217 708 G C 1.490 176.392 174.900 0.004 0.000 1.168 708 G CA 0.944 46.084 45.100 0.066 0.000 0.771 708 G HN 0.485 nan 8.290 nan 0.000 0.551 709 E N 0.411 120.599 120.200 -0.020 0.000 2.085 709 E HA -0.091 4.057 4.350 -0.337 0.000 0.194 709 E C 2.662 179.260 176.600 -0.003 0.000 0.994 709 E CA 1.088 57.466 56.400 -0.035 0.000 0.801 709 E CB -0.137 29.548 29.700 -0.025 0.000 0.743 709 E HN 0.446 nan 8.360 nan 0.000 0.453 710 R N -0.320 120.200 120.500 0.032 0.000 2.075 710 R HA -0.073 4.065 4.340 -0.337 0.000 0.232 710 R C 2.505 178.906 176.300 0.168 0.000 1.126 710 R CA 1.351 57.500 56.100 0.082 0.000 0.963 710 R CB -0.200 30.157 30.300 0.095 0.000 0.858 710 R HN 0.233 nan 8.270 nan 0.000 0.435 711 Q N 0.593 120.482 119.800 0.147 0.000 2.124 711 Q HA -0.140 3.998 4.340 -0.337 0.000 0.202 711 Q C 2.175 178.265 176.000 0.151 0.000 0.977 711 Q CA 0.976 56.884 55.803 0.176 0.000 0.850 711 Q CB -0.232 28.584 28.738 0.129 0.000 0.901 711 Q HN 0.208 nan 8.270 nan 0.000 0.429 712 L N 0.267 121.532 121.223 0.070 0.000 2.079 712 L HA -0.147 3.991 4.340 -0.337 0.000 0.210 712 L C 2.212 179.096 176.870 0.024 0.000 1.081 712 L CA 1.279 56.130 54.840 0.018 0.000 0.752 712 L CB -0.614 41.382 42.059 -0.105 0.000 0.896 712 L HN -0.062 nan 8.230 nan 0.000 0.433 713 V N -0.423 119.489 119.914 -0.004 0.000 2.287 713 V HA -0.347 3.571 4.120 -0.337 0.000 0.248 713 V C 2.567 178.614 176.094 -0.079 0.000 1.053 713 V CA 2.075 64.332 62.300 -0.072 0.000 1.027 713 V CB -0.981 30.750 31.823 -0.152 0.000 0.646 713 V HN 0.563 nan 8.190 nan 0.000 0.447 714 H N -0.709 118.385 119.070 0.040 0.000 2.387 714 H HA -0.073 4.281 4.556 -0.336 0.000 0.299 714 H C 2.414 177.802 175.328 0.100 0.000 1.090 714 H CA 1.811 57.893 56.048 0.057 0.000 1.332 714 H CB -0.188 29.593 29.762 0.032 0.000 1.386 714 H HN 0.322 nan 8.280 nan 0.000 0.516 715 V N 0.701 120.738 119.914 0.206 0.000 2.427 715 V HA -0.186 3.732 4.120 -0.337 0.000 0.248 715 V C 2.751 179.001 176.094 0.259 0.000 1.051 715 V CA 1.054 63.493 62.300 0.232 0.000 1.048 715 V CB -0.484 31.447 31.823 0.180 0.000 0.666 715 V HN 0.161 nan 8.190 nan 0.000 0.456 716 V N -0.150 119.843 119.914 0.132 0.000 2.295 716 V HA -0.277 3.641 4.120 -0.337 0.000 0.246 716 V C 2.419 178.535 176.094 0.038 0.000 1.049 716 V CA 2.106 64.444 62.300 0.063 0.000 1.024 716 V CB -0.696 31.147 31.823 0.032 0.000 0.648 716 V HN 0.535 nan 8.190 nan 0.000 0.447 717 K N -1.119 119.319 120.400 0.063 0.000 2.063 717 K HA -0.261 3.857 4.320 -0.337 0.000 0.208 717 K C 1.945 178.590 176.600 0.075 0.000 1.048 717 K CA 2.115 58.433 56.287 0.052 0.000 0.928 717 K CB -0.364 32.166 32.500 0.049 0.000 0.713 717 K HN 0.642 nan 8.250 nan 0.000 0.442 718 W N 1.630 122.897 121.300 -0.055 0.000 2.354 718 W HA -0.231 4.227 4.660 -0.336 0.000 0.315 718 W C 2.221 178.634 176.519 -0.178 0.000 1.206 718 W CA 2.173 59.472 57.345 -0.077 0.000 1.290 718 W CB -0.495 28.939 29.460 -0.042 0.000 1.152 718 W HN 0.062 nan 8.180 nan 0.000 0.489 719 A N 0.743 123.339 122.820 -0.373 0.000 1.908 719 A HA -0.235 3.883 4.320 -0.337 0.000 0.218 719 A C 1.957 178.830 177.584 -1.185 0.000 1.181 719 A CA 2.142 53.565 52.037 -1.022 0.000 0.627 719 A CB -0.841 17.723 19.000 -0.727 0.000 0.818 719 A HN 0.425 nan 8.150 nan 0.000 0.445 720 K N -0.501 119.516 120.400 -0.639 0.000 2.280 720 K HA 0.019 4.136 4.320 -0.337 0.000 0.202 720 K C 1.664 178.184 176.600 -0.133 0.000 1.047 720 K CA 0.873 56.998 56.287 -0.269 0.000 0.942 720 K CB -0.187 32.298 32.500 -0.024 0.000 0.739 720 K HN 0.449 nan 8.250 nan 0.000 0.457 721 A N 0.787 123.472 122.820 -0.225 0.000 2.275 721 A HA 0.161 4.279 4.320 -0.337 0.000 0.212 721 A C 0.565 178.037 177.584 -0.186 0.000 1.201 721 A CA -0.183 51.768 52.037 -0.145 0.000 0.843 721 A CB -0.034 18.904 19.000 -0.103 0.000 0.873 721 A HN 0.084 nan 8.150 nan 0.000 0.492 722 L N 1.010 122.055 121.223 -0.297 0.000 2.439 722 L HA 0.221 4.359 4.340 -0.337 0.000 0.269 722 L C -2.170 174.749 176.870 0.082 0.000 1.179 722 L CA -1.911 52.819 54.840 -0.184 0.000 0.828 722 L CB 0.494 42.393 42.059 -0.267 0.000 1.106 722 L HN 0.046 nan 8.230 nan 0.000 0.467 723 P HA 0.001 nan 4.420 nan 0.000 0.261 723 P C 0.703 178.168 177.300 0.276 0.000 1.183 723 P CA 0.820 64.033 63.100 0.189 0.000 0.761 723 P CB 0.584 32.409 31.700 0.209 0.000 0.785 724 G N 2.731 111.628 108.800 0.160 0.000 2.184 724 G HA2 -0.389 3.369 3.960 -0.337 0.000 0.264 724 G HA3 -0.389 3.369 3.960 -0.337 0.000 0.264 724 G C 0.842 175.806 174.900 0.108 0.000 0.975 724 G CA 0.242 45.403 45.100 0.102 0.000 0.642 724 G HN 0.493 nan 8.290 nan 0.000 0.536 725 F N 1.395 121.371 119.950 0.043 0.000 2.161 725 F HA 0.031 4.356 4.527 -0.337 0.000 0.300 725 F C 2.577 178.393 175.800 0.028 0.000 1.089 725 F CA 2.183 60.214 58.000 0.053 0.000 1.282 725 F CB -0.107 38.917 39.000 0.040 0.000 1.010 725 F HN 0.223 nan 8.300 nan 0.000 0.485 726 R N 0.092 120.616 120.500 0.040 0.000 2.316 726 R HA -0.063 4.075 4.340 -0.337 0.000 0.202 726 R C 1.623 177.844 176.300 -0.132 0.000 1.029 726 R CA 0.973 57.038 56.100 -0.058 0.000 1.018 726 R CB -0.597 29.709 30.300 0.010 0.000 0.888 726 R HN 0.496 nan 8.270 nan 0.000 0.471 727 N N 0.280 118.886 118.700 -0.157 0.000 2.309 727 N HA -0.072 4.466 4.740 -0.337 0.000 0.182 727 N C 0.038 175.423 175.510 -0.208 0.000 1.018 727 N CA 0.265 53.158 53.050 -0.262 0.000 0.876 727 N CB 0.049 38.363 38.487 -0.289 0.000 0.972 727 N HN 0.079 nan 8.380 nan 0.000 0.434 728 L N 1.130 122.269 121.223 -0.139 0.000 2.439 728 L HA 0.055 4.192 4.340 -0.337 0.000 0.269 728 L C 1.009 177.918 176.870 0.064 0.000 1.179 728 L CA -0.456 54.391 54.840 0.012 0.000 0.828 728 L CB 0.290 42.266 42.059 -0.139 0.000 1.106 728 L HN 0.323 nan 8.230 nan 0.000 0.467 729 H N 1.453 120.595 119.070 0.120 0.000 3.001 729 H HA -0.067 4.287 4.556 -0.337 0.000 0.334 729 H C 0.863 176.184 175.328 -0.011 0.000 1.034 729 H CA 0.460 56.547 56.048 0.066 0.000 1.420 729 H CB 1.487 31.283 29.762 0.056 0.000 1.405 729 H HN 0.495 nan 8.280 nan 0.000 0.593 730 V N 5.108 124.954 119.914 -0.114 0.000 2.380 730 V HA -0.280 3.638 4.120 -0.337 0.000 0.251 730 V C 1.466 177.644 176.094 0.139 0.000 1.063 730 V CA 2.521 64.817 62.300 -0.007 0.000 1.055 730 V CB -0.207 31.577 31.823 -0.066 0.000 0.657 730 V HN 0.757 nan 8.190 nan 0.000 0.455 731 D N 0.017 120.638 120.400 0.367 0.000 2.123 731 D HA -0.153 4.285 4.640 -0.337 0.000 0.196 731 D C 1.902 178.256 176.300 0.090 0.000 0.992 731 D CA 1.715 55.826 54.000 0.186 0.000 0.833 731 D CB -0.368 40.491 40.800 0.099 0.000 0.954 731 D HN 0.543 nan 8.370 nan 0.000 0.455 732 D N 0.451 120.917 120.400 0.110 0.000 2.149 732 D HA -0.085 4.353 4.640 -0.337 0.000 0.201 732 D C 2.122 178.455 176.300 0.055 0.000 0.972 732 D CA 0.508 54.547 54.000 0.065 0.000 0.835 732 D CB -0.240 40.617 40.800 0.096 0.000 0.966 732 D HN 0.332 nan 8.370 nan 0.000 0.476 733 Q N 0.025 119.818 119.800 -0.011 0.000 2.077 733 Q HA -0.148 3.990 4.340 -0.337 0.000 0.206 733 Q C 2.315 178.429 176.000 0.189 0.000 0.989 733 Q CA 1.346 57.119 55.803 -0.049 0.000 0.853 733 Q CB -0.143 28.489 28.738 -0.176 0.000 0.907 733 Q HN 0.336 nan 8.270 nan 0.000 0.418 734 M N -0.369 119.291 119.600 0.099 0.000 2.156 734 M HA -0.108 4.170 4.480 -0.337 0.000 0.264 734 M C 2.396 178.669 176.300 -0.044 0.000 1.067 734 M CA 1.221 56.557 55.300 0.060 0.000 1.131 734 M CB -0.323 32.297 32.600 0.033 0.000 1.368 734 M HN 0.251 nan 8.290 nan 0.000 0.416 735 A N 0.644 123.394 122.820 -0.117 0.000 1.865 735 A HA -0.143 3.975 4.320 -0.337 0.000 0.217 735 A C 2.223 179.483 177.584 -0.541 0.000 1.191 735 A CA 2.173 53.956 52.037 -0.423 0.000 0.623 735 A CB -1.309 17.532 19.000 -0.265 0.000 0.826 735 A HN 0.431 nan 8.150 nan 0.000 0.444 736 V N -1.598 118.256 119.914 -0.099 0.000 2.490 736 V HA -0.217 3.701 4.120 -0.337 0.000 0.250 736 V C 2.228 178.383 176.094 0.100 0.000 1.061 736 V CA 1.994 64.347 62.300 0.089 0.000 1.064 736 V CB -0.986 31.020 31.823 0.305 0.000 0.670 736 V HN 0.485 nan 8.190 nan 0.000 0.461 737 I N 0.281 120.919 120.570 0.113 0.000 2.179 737 I HA -0.242 3.726 4.170 -0.337 0.000 0.242 737 I C 2.948 179.197 176.117 0.219 0.000 1.088 737 I CA 2.020 63.416 61.300 0.161 0.000 1.357 737 I CB -0.487 37.598 38.000 0.142 0.000 1.051 737 I HN 0.320 nan 8.210 nan 0.000 0.409 738 Q N -0.500 119.336 119.800 0.061 0.000 2.364 738 Q HA -0.160 3.978 4.340 -0.337 0.000 0.207 738 Q C 1.729 177.965 176.000 0.392 0.000 0.970 738 Q CA 1.175 57.070 55.803 0.154 0.000 0.888 738 Q CB 0.088 28.783 28.738 -0.072 0.000 0.951 738 Q HN 0.541 nan 8.270 nan 0.000 0.469 739 Y N -1.044 119.424 120.300 0.280 0.000 2.436 739 Y HA 0.026 4.374 4.550 -0.337 0.000 0.288 739 Y C 2.428 178.421 175.900 0.156 0.000 1.112 739 Y CA 0.696 58.892 58.100 0.160 0.000 1.220 739 Y CB -0.197 38.301 38.460 0.062 0.000 1.073 739 Y HN 0.089 nan 8.280 nan 0.000 0.552 740 S N 0.009 115.901 115.700 0.320 0.000 2.535 740 S HA -0.053 4.215 4.470 -0.337 0.000 0.214 740 S C 1.689 176.374 174.600 0.141 0.000 0.980 740 S CA -0.145 58.162 58.200 0.179 0.000 0.907 740 S CB -0.986 62.293 63.200 0.131 0.000 0.790 740 S HN 0.607 nan 8.310 nan 0.000 0.510 741 W N 1.393 122.802 121.300 0.181 0.000 2.321 741 W HA -0.150 4.309 4.660 -0.334 0.000 0.306 741 W C 1.678 178.259 176.519 0.103 0.000 1.217 741 W CA 1.111 58.538 57.345 0.136 0.000 1.257 741 W CB -1.162 28.386 29.460 0.147 0.000 1.145 741 W HN 0.401 nan 8.180 nan 0.000 0.509 742 M N 2.690 121.844 119.600 -0.744 0.000 2.086 742 M HA 0.063 4.341 4.480 -0.337 0.000 0.261 742 M C 2.450 178.549 176.300 -0.335 0.000 1.067 742 M CA 2.935 57.752 55.300 -0.806 0.000 1.116 742 M CB -1.268 30.401 32.600 -1.551 0.000 1.348 742 M HN 0.014 nan 8.290 nan 0.000 0.407 743 G N -0.010 108.640 108.800 -0.250 0.000 2.421 743 G HA2 -0.177 3.581 3.960 -0.337 0.000 0.216 743 G HA3 -0.177 3.581 3.960 -0.337 0.000 0.216 743 G C 1.532 176.436 174.900 0.006 0.000 1.171 743 G CA 1.150 46.191 45.100 -0.099 0.000 0.775 743 G HN 0.497 nan 8.290 nan 0.000 0.543 744 L N -0.270 120.960 121.223 0.012 0.000 2.012 744 L HA -0.111 4.027 4.340 -0.337 0.000 0.210 744 L C 3.130 180.053 176.870 0.088 0.000 1.073 744 L CA 1.376 56.237 54.840 0.036 0.000 0.748 744 L CB -0.295 41.775 42.059 0.018 0.000 0.891 744 L HN 0.245 nan 8.230 nan 0.000 0.431 745 M N -1.460 118.197 119.600 0.095 0.000 2.200 745 M HA -0.152 4.126 4.480 -0.337 0.000 0.265 745 M C 2.274 178.648 176.300 0.123 0.000 1.066 745 M CA 1.128 56.500 55.300 0.119 0.000 1.127 745 M CB -0.226 32.482 32.600 0.180 0.000 1.379 745 M HN 0.068 nan 8.290 nan 0.000 0.420 746 V N -0.049 119.926 119.914 0.102 0.000 2.295 746 V HA -0.262 3.656 4.120 -0.337 0.000 0.246 746 V C 2.136 178.348 176.094 0.196 0.000 1.049 746 V CA 1.830 64.189 62.300 0.100 0.000 1.024 746 V CB -0.723 31.127 31.823 0.045 0.000 0.648 746 V HN 0.339 nan 8.190 nan 0.000 0.447 747 F N 1.398 121.413 119.950 0.109 0.000 2.102 747 F HA -0.163 4.161 4.527 -0.339 0.000 0.298 747 F C 2.313 178.333 175.800 0.366 0.000 1.105 747 F CA 1.465 59.617 58.000 0.253 0.000 1.239 747 F CB -0.630 38.486 39.000 0.195 0.000 0.991 747 F HN 0.078 nan 8.300 nan 0.000 0.474 748 A N 0.337 123.366 122.820 0.349 0.000 1.933 748 A HA -0.222 3.896 4.320 -0.337 0.000 0.218 748 A C 2.340 179.981 177.584 0.094 0.000 1.175 748 A CA 1.781 53.980 52.037 0.271 0.000 0.628 748 A CB -0.864 18.245 19.000 0.182 0.000 0.814 748 A HN 0.504 nan 8.150 nan 0.000 0.444 749 M N 0.103 119.740 119.600 0.063 0.000 2.132 749 M HA -0.097 4.181 4.480 -0.337 0.000 0.263 749 M C 2.074 178.326 176.300 -0.081 0.000 1.065 749 M CA 1.966 57.242 55.300 -0.039 0.000 1.122 749 M CB -1.329 31.209 32.600 -0.104 0.000 1.365 749 M HN 0.387 nan 8.290 nan 0.000 0.411 750 G N -0.166 108.637 108.800 0.005 0.000 2.440 750 G HA2 -0.292 3.466 3.960 -0.337 0.000 0.218 750 G HA3 -0.292 3.466 3.960 -0.337 0.000 0.218 750 G C 1.471 176.392 174.900 0.034 0.000 1.154 750 G CA 0.692 45.843 45.100 0.085 0.000 0.767 750 G HN 0.708 nan 8.290 nan 0.000 0.552 751 W N 1.564 122.569 121.300 -0.491 0.000 2.355 751 W HA -0.070 4.385 4.660 -0.341 0.000 0.309 751 W C 2.624 178.784 176.519 -0.599 0.000 1.206 751 W CA 1.224 57.952 57.345 -1.029 0.000 1.284 751 W CB -0.087 28.343 29.460 -1.717 0.000 1.145 751 W HN 0.175 nan 8.180 nan 0.000 0.502 752 R N 0.193 120.461 120.500 -0.386 0.000 2.091 752 R HA -0.146 3.992 4.340 -0.337 0.000 0.238 752 R C 2.435 178.434 176.300 -0.502 0.000 1.136 752 R CA 2.016 57.845 56.100 -0.451 0.000 0.959 752 R CB -0.744 29.434 30.300 -0.204 0.000 0.856 752 R HN 0.063 nan 8.270 nan 0.000 0.437 753 S N 0.736 116.258 115.700 -0.297 0.000 2.368 753 S HA -0.148 4.120 4.470 -0.337 0.000 0.225 753 S C 1.507 175.944 174.600 -0.272 0.000 1.030 753 S CA 1.201 59.270 58.200 -0.218 0.000 0.999 753 S CB -0.317 62.797 63.200 -0.143 0.000 0.844 753 S HN 0.312 nan 8.310 nan 0.000 0.459 754 F N 3.186 122.866 119.950 -0.449 0.000 2.102 754 F HA -0.154 4.173 4.527 -0.334 0.000 0.298 754 F C 2.613 178.054 175.800 -0.598 0.000 1.105 754 F CA 1.941 59.648 58.000 -0.489 0.000 1.239 754 F CB -1.185 37.505 39.000 -0.516 0.000 0.991 754 F HN 0.288 nan 8.300 nan 0.000 0.474 755 T N -2.396 111.476 114.554 -1.136 0.000 3.023 755 T HA -0.036 4.112 4.350 -0.337 0.000 0.266 755 T C 1.537 175.762 174.700 -0.792 0.000 1.093 755 T CA 1.507 62.904 62.100 -1.173 0.000 1.129 755 T CB -0.759 67.439 68.868 -1.117 0.000 0.899 755 T HN 0.482 nan 8.240 nan 0.000 0.491 756 N N 0.747 119.026 118.700 -0.702 0.000 2.436 756 N HA 0.143 4.681 4.740 -0.337 0.000 0.178 756 N C 1.155 176.426 175.510 -0.398 0.000 1.026 756 N CA 0.883 53.570 53.050 -0.605 0.000 0.880 756 N CB 0.656 38.550 38.487 -0.988 0.000 1.061 756 N HN 0.402 nan 8.380 nan 0.000 0.434 757 V N -3.758 115.955 119.914 -0.335 0.000 3.078 757 V HA 0.465 4.383 4.120 -0.337 0.000 0.344 757 V C 0.355 176.334 176.094 -0.191 0.000 1.409 757 V CA 0.143 62.329 62.300 -0.189 0.000 1.146 757 V CB -0.716 31.069 31.823 -0.063 0.000 1.126 757 V HN 0.352 nan 8.190 nan 0.000 0.513 758 N N -0.030 118.496 118.700 -0.290 0.000 2.710 758 N HA -0.325 4.213 4.740 -0.337 0.000 0.249 758 N C 0.838 176.277 175.510 -0.119 0.000 1.059 758 N CA 1.671 54.583 53.050 -0.231 0.000 0.720 758 N CB -2.257 36.125 38.487 -0.175 0.000 0.983 758 N HN 1.892 nan 8.380 nan 0.000 0.544 759 S N -4.192 111.437 115.700 -0.118 0.000 3.261 759 S HA -0.254 4.014 4.470 -0.337 0.000 0.287 759 S C 1.564 176.116 174.600 -0.080 0.000 1.281 759 S CA 1.269 59.410 58.200 -0.098 0.000 1.053 759 S CB -1.332 61.793 63.200 -0.125 0.000 1.251 759 S HN 1.261 nan 8.310 nan 0.000 0.659 760 R N -0.698 119.764 120.500 -0.063 0.000 2.189 760 R HA 0.317 4.455 4.340 -0.337 0.000 0.218 760 R C 0.940 177.236 176.300 -0.007 0.000 1.074 760 R CA 1.504 57.587 56.100 -0.029 0.000 0.991 760 R CB -0.499 29.787 30.300 -0.024 0.000 0.883 760 R HN 0.712 nan 8.270 nan 0.000 0.457 761 M N -1.400 118.193 119.600 -0.011 0.000 2.721 761 M HA 0.446 4.724 4.480 -0.337 0.000 0.271 761 M C -1.328 174.958 176.300 -0.023 0.000 1.259 761 M CA -0.822 54.490 55.300 0.019 0.000 0.835 761 M CB 2.448 35.084 32.600 0.060 0.000 1.689 761 M HN -0.069 nan 8.290 nan 0.000 0.470 762 L N 1.676 122.874 121.223 -0.041 0.000 2.261 762 L HA 0.273 4.411 4.340 -0.337 0.000 0.289 762 L C -0.996 175.714 176.870 -0.266 0.000 1.059 762 L CA -0.295 54.386 54.840 -0.266 0.000 0.816 762 L CB 0.162 41.925 42.059 -0.493 0.000 1.191 762 L HN 0.588 nan 8.230 nan 0.000 0.431 763 Y N 3.701 123.797 120.300 -0.340 0.000 2.667 763 Y HA 0.105 4.453 4.550 -0.337 0.000 0.340 763 Y C 0.877 176.637 175.900 -0.233 0.000 1.303 763 Y CA -0.088 57.886 58.100 -0.210 0.000 1.769 763 Y CB -0.137 38.213 38.460 -0.184 0.000 1.804 763 Y HN 0.495 nan 8.280 nan 0.000 0.451 764 F N 1.962 121.821 119.950 -0.152 0.000 2.134 764 F HA -0.017 4.310 4.527 -0.334 0.000 0.299 764 F C 1.472 177.195 175.800 -0.129 0.000 1.097 764 F CA 1.275 59.178 58.000 -0.161 0.000 1.264 764 F CB -0.248 38.589 39.000 -0.271 0.000 1.001 764 F HN 0.384 nan 8.300 nan 0.000 0.479 765 A N -1.994 120.773 122.820 -0.089 0.000 2.586 765 A HA 0.499 4.616 4.320 -0.337 0.000 0.290 765 A C -2.152 175.155 177.584 -0.462 0.000 1.086 765 A CA -0.955 50.996 52.037 -0.143 0.000 0.665 765 A CB 0.160 19.142 19.000 -0.031 0.000 1.279 765 A HN -0.172 nan 8.150 nan 0.000 0.423 766 P HA -0.088 nan 4.420 nan 0.000 0.218 766 P C 0.372 177.560 177.300 -0.186 0.000 1.148 766 P CA 1.856 64.800 63.100 -0.259 0.000 0.822 766 P CB 0.063 31.768 31.700 0.009 0.000 0.784 767 D N -1.725 118.617 120.400 -0.097 0.000 2.368 767 D HA 0.099 4.537 4.640 -0.337 0.000 0.218 767 D C 0.116 176.429 176.300 0.022 0.000 1.112 767 D CA -0.132 53.860 54.000 -0.014 0.000 0.834 767 D CB -0.250 40.568 40.800 0.030 0.000 0.953 767 D HN 0.093 nan 8.370 nan 0.000 0.505 768 L N 0.947 122.140 121.223 -0.050 0.000 2.457 768 L HA 0.295 4.433 4.340 -0.337 0.000 0.259 768 L C -1.679 175.237 176.870 0.077 0.000 1.377 768 L CA -0.634 54.215 54.840 0.014 0.000 0.887 768 L CB 1.522 43.572 42.059 -0.015 0.000 1.085 768 L HN -0.212 nan 8.230 nan 0.000 0.509 769 V N 3.369 123.324 119.914 0.068 0.000 2.370 769 V HA 0.436 4.354 4.120 -0.337 0.000 0.283 769 V C -0.250 176.039 176.094 0.325 0.000 1.023 769 V CA -0.368 61.987 62.300 0.092 0.000 0.857 769 V CB 1.295 33.090 31.823 -0.047 0.000 0.985 769 V HN 0.312 nan 8.190 nan 0.000 0.443 770 F N 5.369 125.372 119.950 0.088 0.000 2.404 770 F HA 0.392 4.716 4.527 -0.338 0.000 0.358 770 F C 0.787 176.624 175.800 0.062 0.000 1.120 770 F CA -1.254 56.809 58.000 0.106 0.000 1.144 770 F CB 0.719 39.847 39.000 0.214 0.000 1.133 770 F HN 0.688 nan 8.300 nan 0.000 0.495 771 N N 1.897 120.689 118.700 0.154 0.000 2.405 771 N HA 0.102 4.640 4.740 -0.337 0.000 0.269 771 N C 0.768 176.362 175.510 0.139 0.000 1.249 771 N CA -0.437 52.688 53.050 0.125 0.000 0.974 771 N CB 0.365 38.914 38.487 0.103 0.000 1.204 771 N HN 0.451 nan 8.380 nan 0.000 0.565 772 E N -1.116 119.180 120.200 0.159 0.000 2.118 772 E HA -0.236 3.912 4.350 -0.337 0.000 0.195 772 E C 1.265 178.027 176.600 0.270 0.000 0.992 772 E CA 1.164 57.701 56.400 0.228 0.000 0.804 772 E CB -0.414 29.433 29.700 0.245 0.000 0.741 772 E HN 0.650 nan 8.360 nan 0.000 0.458 773 Y N 1.870 122.222 120.300 0.087 0.000 2.145 773 Y HA -0.191 4.156 4.550 -0.338 0.000 0.286 773 Y C 2.306 178.231 175.900 0.042 0.000 1.145 773 Y CA 1.711 59.852 58.100 0.068 0.000 1.148 773 Y CB -0.097 38.372 38.460 0.016 0.000 0.981 773 Y HN -0.129 nan 8.280 nan 0.000 0.507 774 R N -0.641 119.776 120.500 -0.138 0.000 2.092 774 R HA -0.160 3.978 4.340 -0.337 0.000 0.231 774 R C 2.358 178.423 176.300 -0.392 0.000 1.119 774 R CA 1.801 57.587 56.100 -0.522 0.000 0.970 774 R CB -0.345 29.367 30.300 -0.979 0.000 0.864 774 R HN 0.415 nan 8.270 nan 0.000 0.440 775 M N -0.954 118.634 119.600 -0.019 0.000 2.106 775 M HA -0.237 4.041 4.480 -0.337 0.000 0.259 775 M C 2.231 178.696 176.300 0.275 0.000 1.068 775 M CA 1.855 57.285 55.300 0.217 0.000 1.100 775 M CB -0.464 32.205 32.600 0.114 0.000 1.351 775 M HN 0.255 nan 8.290 nan 0.000 0.404 776 H N 0.670 119.862 119.070 0.203 0.000 2.326 776 H HA -0.066 4.287 4.556 -0.338 0.000 0.301 776 H C 1.883 177.196 175.328 -0.025 0.000 1.081 776 H CA 1.602 57.718 56.048 0.113 0.000 1.334 776 H CB 0.229 29.996 29.762 0.008 0.000 1.385 776 H HN 0.009 nan 8.280 nan 0.000 0.504 777 K N 0.363 120.658 120.400 -0.174 0.000 2.211 777 K HA -0.064 4.054 4.320 -0.337 0.000 0.203 777 K C 2.258 178.857 176.600 -0.001 0.000 1.050 777 K CA 1.078 57.241 56.287 -0.206 0.000 0.945 777 K CB -0.309 31.972 32.500 -0.364 0.000 0.732 777 K HN 0.522 nan 8.250 nan 0.000 0.451 778 S N 0.455 116.178 115.700 0.038 0.000 2.515 778 S HA -0.034 4.234 4.470 -0.337 0.000 0.231 778 S C 0.617 175.455 174.600 0.397 0.000 0.987 778 S CA 0.133 58.478 58.200 0.242 0.000 0.936 778 S CB -0.244 63.121 63.200 0.275 0.000 0.766 778 S HN 0.299 nan 8.310 nan 0.000 0.528 779 R N -0.888 119.713 120.500 0.170 0.000 3.875 779 R HA -0.116 4.021 4.340 -0.337 0.000 0.321 779 R C 0.043 176.417 176.300 0.124 0.000 1.196 779 R CA 1.348 57.523 56.100 0.124 0.000 0.868 779 R CB -2.280 28.088 30.300 0.113 0.000 1.333 779 R HN 0.504 nan 8.270 nan 0.000 0.522 780 M N -0.647 118.956 119.600 0.006 0.000 2.705 780 M HA 0.114 4.392 4.480 -0.337 0.000 0.387 780 M C 0.738 177.039 176.300 0.001 0.000 1.204 780 M CA -0.172 55.011 55.300 -0.194 0.000 0.905 780 M CB 0.366 32.737 32.600 -0.381 0.000 1.394 780 M HN 0.219 nan 8.290 nan 0.000 0.515 781 Y N 1.002 121.300 120.300 -0.003 0.000 2.128 781 Y HA -0.314 4.033 4.550 -0.339 0.000 0.284 781 Y C 2.510 178.435 175.900 0.042 0.000 1.154 781 Y CA 2.696 60.826 58.100 0.051 0.000 1.149 781 Y CB 0.122 38.629 38.460 0.079 0.000 0.976 781 Y HN 0.452 nan 8.280 nan 0.000 0.505 782 S N -0.212 115.630 115.700 0.237 0.000 2.370 782 S HA -0.309 3.959 4.470 -0.337 0.000 0.226 782 S C 1.722 176.339 174.600 0.028 0.000 1.033 782 S CA 1.625 59.912 58.200 0.146 0.000 1.011 782 S CB -0.722 62.556 63.200 0.130 0.000 0.852 782 S HN 0.546 nan 8.310 nan 0.000 0.457 783 Q N 0.670 120.462 119.800 -0.012 0.000 2.079 783 Q HA 0.069 4.207 4.340 -0.337 0.000 0.200 783 Q C 2.522 178.487 176.000 -0.059 0.000 0.974 783 Q CA 1.614 57.390 55.803 -0.045 0.000 0.840 783 Q CB -1.105 27.574 28.738 -0.099 0.000 0.898 783 Q HN 0.678 nan 8.270 nan 0.000 0.430 784 C N -0.633 118.616 119.300 -0.084 0.000 2.429 784 C HA -0.091 4.167 4.460 -0.337 0.000 0.277 784 C C 2.595 177.500 174.990 -0.142 0.000 1.262 784 C CA 0.419 59.379 59.018 -0.098 0.000 1.733 784 C CB -0.854 26.838 27.740 -0.080 0.000 2.010 784 C HN 0.348 nan 8.230 nan 0.000 0.483 785 V N 0.889 120.682 119.914 -0.201 0.000 2.282 785 V HA -0.288 3.630 4.120 -0.337 0.000 0.249 785 V C 2.609 178.693 176.094 -0.016 0.000 1.057 785 V CA 2.109 64.334 62.300 -0.124 0.000 1.032 785 V CB -0.604 31.185 31.823 -0.057 0.000 0.645 785 V HN 0.528 nan 8.190 nan 0.000 0.447 786 R N -0.995 119.497 120.500 -0.013 0.000 2.092 786 R HA -0.089 4.049 4.340 -0.337 0.000 0.231 786 R C 2.324 178.642 176.300 0.030 0.000 1.119 786 R CA 1.567 57.675 56.100 0.014 0.000 0.970 786 R CB -0.331 29.967 30.300 -0.004 0.000 0.864 786 R HN 0.463 nan 8.270 nan 0.000 0.440 787 M N -0.322 119.269 119.600 -0.014 0.000 2.132 787 M HA -0.149 4.129 4.480 -0.337 0.000 0.263 787 M C 2.427 178.694 176.300 -0.054 0.000 1.065 787 M CA 1.507 56.786 55.300 -0.035 0.000 1.122 787 M CB -0.257 32.298 32.600 -0.076 0.000 1.365 787 M HN 0.072 nan 8.290 nan 0.000 0.411 788 R N -0.704 119.758 120.500 -0.063 0.000 2.096 788 R HA -0.198 3.940 4.340 -0.337 0.000 0.235 788 R C 2.088 178.336 176.300 -0.086 0.000 1.127 788 R CA 1.728 57.779 56.100 -0.082 0.000 0.968 788 R CB -0.257 29.999 30.300 -0.072 0.000 0.861 788 R HN 0.401 nan 8.270 nan 0.000 0.440 789 H N -0.027 118.984 119.070 -0.099 0.000 2.321 789 H HA -0.156 4.187 4.556 -0.354 0.000 0.300 789 H C 1.881 177.103 175.328 -0.176 0.000 1.087 789 H CA 1.928 57.923 56.048 -0.088 0.000 1.319 789 H CB -0.104 29.675 29.762 0.029 0.000 1.379 789 H HN 0.175 nan 8.280 nan 0.000 0.501 790 L N -0.249 120.968 121.223 -0.011 0.000 2.013 790 L HA -0.200 3.938 4.340 -0.337 0.000 0.212 790 L C 2.572 179.244 176.870 -0.330 0.000 1.073 790 L CA 2.220 56.974 54.840 -0.143 0.000 0.753 790 L CB -1.308 40.728 42.059 -0.038 0.000 0.890 790 L HN 0.332 nan 8.230 nan 0.000 0.432 791 S N -1.202 114.389 115.700 -0.182 0.000 2.370 791 S HA -0.274 3.994 4.470 -0.337 0.000 0.226 791 S C 1.971 176.394 174.600 -0.295 0.000 1.033 791 S CA 1.707 59.862 58.200 -0.075 0.000 1.011 791 S CB -0.283 62.878 63.200 -0.064 0.000 0.852 791 S HN 0.699 nan 8.310 nan 0.000 0.457 792 Q N 0.171 119.628 119.800 -0.572 0.000 2.170 792 Q HA -0.106 4.032 4.340 -0.337 0.000 0.203 792 Q C 2.207 177.426 176.000 -1.302 0.000 0.976 792 Q CA 1.350 56.498 55.803 -1.092 0.000 0.858 792 Q CB -0.159 27.616 28.738 -1.605 0.000 0.907 792 Q HN 0.601 nan 8.270 nan 0.000 0.433 793 E N 0.132 119.795 120.200 -0.895 0.000 2.160 793 E HA -0.172 3.976 4.350 -0.337 0.000 0.195 793 E C 1.738 178.064 176.600 -0.456 0.000 0.991 793 E CA 0.892 57.011 56.400 -0.467 0.000 0.810 793 E CB -0.152 29.352 29.700 -0.328 0.000 0.742 793 E HN 0.358 nan 8.360 nan 0.000 0.466 794 F N 0.766 120.415 119.950 -0.501 0.000 2.161 794 F HA -0.107 4.222 4.527 -0.330 0.000 0.300 794 F C 2.500 177.699 175.800 -1.002 0.000 1.089 794 F CA 1.333 58.923 58.000 -0.684 0.000 1.282 794 F CB -0.925 37.526 39.000 -0.914 0.000 1.010 794 F HN 0.067 nan 8.300 nan 0.000 0.485 795 G N -1.093 107.181 108.800 -0.876 0.000 2.395 795 G HA2 -0.176 3.582 3.960 -0.337 0.000 0.214 795 G HA3 -0.176 3.582 3.960 -0.337 0.000 0.214 795 G C 1.408 176.255 174.900 -0.089 0.000 1.177 795 G CA 0.348 45.182 45.100 -0.444 0.000 0.794 795 G HN 0.237 nan 8.290 nan 0.000 0.532 796 W N 0.872 122.090 121.300 -0.138 0.000 2.363 796 W HA 0.121 4.791 4.660 0.017 0.000 0.296 796 W C 2.223 178.705 176.519 -0.061 0.000 1.212 796 W CA 0.427 57.720 57.345 -0.086 0.000 1.260 796 W CB -0.861 28.533 29.460 -0.111 0.000 1.131 796 W HN 0.142 nan 8.180 nan 0.000 0.530 797 L N -0.037 121.266 121.223 0.134 0.000 2.592 797 L HA 0.072 4.210 4.340 -0.337 0.000 0.227 797 L C 0.753 177.675 176.870 0.086 0.000 1.127 797 L CA 0.245 55.142 54.840 0.094 0.000 0.884 797 L CB -0.760 41.339 42.059 0.065 0.000 1.065 797 L HN -0.047 nan 8.230 nan 0.000 0.457 798 Q N 1.059 120.897 119.800 0.065 0.000 2.439 798 Q HA -0.203 3.935 4.340 -0.337 0.000 0.325 798 Q C -0.261 175.823 176.000 0.140 0.000 1.372 798 Q CA 0.221 56.082 55.803 0.097 0.000 0.909 798 Q CB -1.147 27.657 28.738 0.111 0.000 1.167 798 Q HN 0.309 nan 8.270 nan 0.000 0.418 799 I N 1.531 122.198 120.570 0.162 0.000 2.618 799 I HA -0.006 3.962 4.170 -0.337 0.000 0.284 799 I C 1.632 177.958 176.117 0.349 0.000 1.146 799 I CA 0.858 62.323 61.300 0.275 0.000 1.425 799 I CB 0.154 38.428 38.000 0.456 0.000 1.383 799 I HN 0.243 nan 8.210 nan 0.000 0.562 800 T N 4.468 119.182 114.554 0.267 0.000 2.882 800 T HA 0.278 4.426 4.350 -0.337 0.000 0.287 800 T C -1.758 173.083 174.700 0.234 0.000 1.014 800 T CA -1.610 60.649 62.100 0.266 0.000 1.049 800 T CB 1.257 70.231 68.868 0.178 0.000 1.001 800 T HN 0.319 nan 8.240 nan 0.000 0.525 801 P HA -0.116 nan 4.420 nan 0.000 0.216 801 P C 1.444 178.777 177.300 0.055 0.000 1.150 801 P CA 1.108 64.290 63.100 0.138 0.000 0.843 801 P CB 0.037 31.884 31.700 0.245 0.000 0.787 802 Q N -0.504 119.352 119.800 0.094 0.000 2.123 802 Q HA -0.117 4.020 4.340 -0.337 0.000 0.199 802 Q C 2.078 178.128 176.000 0.084 0.000 0.966 802 Q CA 1.325 57.178 55.803 0.084 0.000 0.845 802 Q CB -0.750 28.046 28.738 0.096 0.000 0.907 802 Q HN 0.389 nan 8.270 nan 0.000 0.439 803 E N -0.211 120.050 120.200 0.101 0.000 2.051 803 E HA -0.188 3.960 4.350 -0.337 0.000 0.192 803 E C 1.604 178.266 176.600 0.104 0.000 0.991 803 E CA 1.033 57.505 56.400 0.121 0.000 0.799 803 E CB -0.238 29.554 29.700 0.154 0.000 0.748 803 E HN 0.315 nan 8.360 nan 0.000 0.449 804 F N 1.667 121.515 119.950 -0.170 0.000 2.091 804 F HA -0.237 4.087 4.527 -0.338 0.000 0.299 804 F C 1.862 177.587 175.800 -0.126 0.000 1.103 804 F CA 1.467 59.262 58.000 -0.342 0.000 1.228 804 F CB -0.324 37.835 39.000 -1.401 0.000 0.984 804 F HN -0.078 nan 8.300 nan 0.000 0.477 805 L N -0.711 120.296 121.223 -0.361 0.000 2.042 805 L HA -0.287 3.851 4.340 -0.337 0.000 0.210 805 L C 2.859 179.672 176.870 -0.095 0.000 1.076 805 L CA 1.517 56.167 54.840 -0.317 0.000 0.749 805 L CB -1.118 40.895 42.059 -0.077 0.000 0.893 805 L HN 0.422 nan 8.230 nan 0.000 0.432 806 C N -0.011 119.318 119.300 0.050 0.000 2.446 806 C HA -0.138 4.120 4.460 -0.337 0.000 0.277 806 C C 2.919 178.014 174.990 0.176 0.000 1.275 806 C CA 0.651 59.801 59.018 0.219 0.000 1.727 806 C CB -0.463 27.429 27.740 0.253 0.000 2.010 806 C HN 0.437 nan 8.230 nan 0.000 0.486 807 M N 0.262 119.909 119.600 0.079 0.000 2.086 807 M HA -0.179 4.099 4.480 -0.337 0.000 0.261 807 M C 2.299 178.507 176.300 -0.153 0.000 1.067 807 M CA 2.078 57.381 55.300 0.005 0.000 1.116 807 M CB -0.576 32.086 32.600 0.103 0.000 1.348 807 M HN 0.359 nan 8.290 nan 0.000 0.407 808 K N 0.529 120.825 120.400 -0.173 0.000 2.063 808 K HA -0.153 3.965 4.320 -0.337 0.000 0.208 808 K C 1.956 178.572 176.600 0.027 0.000 1.048 808 K CA 1.577 57.742 56.287 -0.202 0.000 0.928 808 K CB -0.149 32.113 32.500 -0.397 0.000 0.713 808 K HN 0.286 nan 8.250 nan 0.000 0.442 809 A N 1.084 124.029 122.820 0.209 0.000 1.908 809 A HA -0.175 3.942 4.320 -0.337 0.000 0.218 809 A C 2.039 179.689 177.584 0.110 0.000 1.181 809 A CA 1.488 53.714 52.037 0.315 0.000 0.627 809 A CB -0.685 18.623 19.000 0.513 0.000 0.818 809 A HN 0.390 nan 8.150 nan 0.000 0.445 810 L N -0.294 121.052 121.223 0.206 0.000 2.131 810 L HA -0.076 4.062 4.340 -0.337 0.000 0.210 810 L C 2.209 179.105 176.870 0.042 0.000 1.092 810 L CA 1.397 56.360 54.840 0.205 0.000 0.759 810 L CB -0.485 41.727 42.059 0.254 0.000 0.903 810 L HN 0.417 nan 8.230 nan 0.000 0.435 811 L N -1.424 119.757 121.223 -0.069 0.000 2.127 811 L HA -0.229 3.909 4.340 -0.337 0.000 0.211 811 L C 2.381 179.186 176.870 -0.108 0.000 1.089 811 L CA 0.761 55.532 54.840 -0.114 0.000 0.757 811 L CB -0.563 41.375 42.059 -0.201 0.000 0.899 811 L HN 0.345 nan 8.230 nan 0.000 0.434 812 L N -0.705 120.377 121.223 -0.234 0.000 2.191 812 L HA -0.159 3.979 4.340 -0.337 0.000 0.212 812 L C 1.107 177.714 176.870 -0.437 0.000 1.103 812 L CA 1.775 56.362 54.840 -0.421 0.000 0.769 812 L CB -0.303 41.263 42.059 -0.822 0.000 0.908 812 L HN 0.060 nan 8.230 nan 0.000 0.438 813 F N -1.501 118.499 119.950 0.083 0.000 2.837 813 F HA 0.341 4.666 4.527 -0.337 0.000 0.298 813 F C 1.451 177.386 175.800 0.226 0.000 1.161 813 F CA -0.239 57.852 58.000 0.152 0.000 1.353 813 F CB -0.465 38.393 39.000 -0.238 0.000 0.951 813 F HN -0.093 nan 8.300 nan 0.000 0.508 814 S N 0.550 116.384 115.700 0.224 0.000 2.730 814 S HA 0.391 4.659 4.470 -0.337 0.000 0.244 814 S C -0.005 174.603 174.600 0.013 0.000 1.022 814 S CA -0.130 58.118 58.200 0.080 0.000 1.014 814 S CB 0.311 63.496 63.200 -0.026 0.000 0.963 814 S HN 0.327 nan 8.310 nan 0.000 0.540 815 I N 2.056 122.678 120.570 0.087 0.000 2.627 815 I HA 0.534 4.502 4.170 -0.337 0.000 0.288 815 I C -1.757 174.371 176.117 0.018 0.000 1.202 815 I CA -0.967 60.335 61.300 0.005 0.000 1.050 815 I CB 1.228 39.234 38.000 0.010 0.000 1.264 815 I HN 0.189 nan 8.210 nan 0.000 0.429 816 I N 4.447 124.944 120.570 -0.122 0.000 3.095 816 I HA 0.754 4.722 4.170 -0.337 0.000 0.310 816 I C -2.843 173.126 176.117 -0.246 0.000 1.196 816 I CA -2.663 58.526 61.300 -0.185 0.000 0.985 816 I CB 2.003 39.777 38.000 -0.377 0.000 1.250 816 I HN 0.215 nan 8.210 nan 0.000 0.446 817 P HA 0.107 nan 4.420 nan 0.000 0.268 817 P C 0.921 178.125 177.300 -0.159 0.000 1.205 817 P CA -0.264 62.711 63.100 -0.209 0.000 0.771 817 P CB 1.033 32.656 31.700 -0.130 0.000 0.858 818 V N 2.086 121.917 119.914 -0.139 0.000 2.469 818 V HA -0.224 3.694 4.120 -0.337 0.000 0.251 818 V C 1.660 177.703 176.094 -0.086 0.000 1.064 818 V CA 2.338 64.578 62.300 -0.101 0.000 1.066 818 V CB -0.887 30.886 31.823 -0.083 0.000 0.667 818 V HN 0.496 nan 8.190 nan 0.000 0.461 819 D N -1.003 119.345 120.400 -0.086 0.000 2.349 819 D HA 0.399 4.837 4.640 -0.337 0.000 0.224 819 D C 0.856 177.109 176.300 -0.080 0.000 1.029 819 D CA 0.769 54.726 54.000 -0.072 0.000 0.879 819 D CB 0.169 40.931 40.800 -0.064 0.000 0.906 819 D HN 0.850 nan 8.370 nan 0.000 0.528 820 G N -0.277 108.463 108.800 -0.100 0.000 2.707 820 G HA2 -0.144 3.614 3.960 -0.337 0.000 0.686 820 G HA3 -0.144 3.614 3.960 -0.337 0.000 0.686 820 G C -0.504 174.326 174.900 -0.117 0.000 1.315 820 G CA -0.835 44.196 45.100 -0.115 0.000 0.832 820 G HN 0.369 nan 8.290 nan 0.000 0.573 821 L N 0.001 121.139 121.223 -0.141 0.000 2.448 821 L HA 0.497 4.635 4.340 -0.337 0.000 0.258 821 L C 2.247 179.047 176.870 -0.116 0.000 1.104 821 L CA -0.094 54.674 54.840 -0.119 0.000 0.800 821 L CB 0.766 42.739 42.059 -0.144 0.000 1.241 821 L HN 0.755 nan 8.230 nan 0.000 0.472 822 K N 0.258 120.576 120.400 -0.136 0.000 2.032 822 K HA -0.131 3.987 4.320 -0.337 0.000 0.209 822 K C 0.801 177.285 176.600 -0.194 0.000 1.048 822 K CA 1.514 57.669 56.287 -0.220 0.000 0.927 822 K CB -0.279 31.963 32.500 -0.430 0.000 0.712 822 K HN 0.673 nan 8.250 nan 0.000 0.441 823 N N 0.456 119.075 118.700 -0.136 0.000 2.776 823 N HA 0.135 4.673 4.740 -0.337 0.000 0.245 823 N C 0.298 175.744 175.510 -0.107 0.000 1.121 823 N CA -0.082 52.851 53.050 -0.196 0.000 0.852 823 N CB 1.459 39.748 38.487 -0.329 0.000 1.142 823 N HN 0.218 nan 8.380 nan 0.000 0.514 824 Q N 1.163 120.907 119.800 -0.093 0.000 2.135 824 Q HA -0.100 4.038 4.340 -0.337 0.000 0.204 824 Q C 1.491 177.528 176.000 0.063 0.000 0.981 824 Q CA 1.722 57.521 55.803 -0.008 0.000 0.856 824 Q CB 0.215 28.930 28.738 -0.040 0.000 0.902 824 Q HN 0.298 nan 8.270 nan 0.000 0.425 825 K N -0.680 119.693 120.400 -0.045 0.000 2.032 825 K HA -0.119 3.999 4.320 -0.337 0.000 0.209 825 K C 1.960 178.663 176.600 0.173 0.000 1.048 825 K CA 1.389 57.684 56.287 0.012 0.000 0.927 825 K CB -0.764 31.690 32.500 -0.076 0.000 0.712 825 K HN 0.401 nan 8.250 nan 0.000 0.441 826 F N -0.290 119.688 119.950 0.048 0.000 2.134 826 F HA 0.047 4.372 4.527 -0.337 0.000 0.299 826 F C 2.066 177.870 175.800 0.006 0.000 1.097 826 F CA 0.181 58.191 58.000 0.017 0.000 1.264 826 F CB -1.343 37.667 39.000 0.017 0.000 1.001 826 F HN 0.135 nan 8.300 nan 0.000 0.479 827 F N 1.489 121.509 119.950 0.117 0.000 2.075 827 F HA -0.234 4.090 4.527 -0.338 0.000 0.297 827 F C 2.189 177.976 175.800 -0.021 0.000 1.113 827 F CA 1.850 59.859 58.000 0.015 0.000 1.218 827 F CB -0.448 38.574 39.000 0.037 0.000 0.984 827 F HN -0.146 nan 8.300 nan 0.000 0.472 828 D N 0.297 120.825 120.400 0.214 0.000 2.133 828 D HA -0.239 4.198 4.640 -0.337 0.000 0.195 828 D C 2.085 178.349 176.300 -0.061 0.000 0.997 828 D CA 1.744 55.796 54.000 0.086 0.000 0.840 828 D CB -0.498 40.376 40.800 0.124 0.000 0.947 828 D HN 0.445 nan 8.370 nan 0.000 0.452 829 E N 0.212 120.396 120.200 -0.027 0.000 2.072 829 E HA -0.134 4.014 4.350 -0.337 0.000 0.191 829 E C 1.957 178.478 176.600 -0.132 0.000 0.985 829 E CA 0.505 56.878 56.400 -0.047 0.000 0.801 829 E CB -0.351 29.355 29.700 0.011 0.000 0.750 829 E HN 0.129 nan 8.360 nan 0.000 0.452 830 L N 0.949 122.030 121.223 -0.238 0.000 2.027 830 L HA -0.040 4.098 4.340 -0.337 0.000 0.206 830 L C 2.516 179.139 176.870 -0.411 0.000 1.074 830 L CA 2.053 56.683 54.840 -0.350 0.000 0.745 830 L CB -0.698 41.017 42.059 -0.574 0.000 0.898 830 L HN 0.119 nan 8.230 nan 0.000 0.433 831 R N -0.707 119.415 120.500 -0.630 0.000 2.083 831 R HA -0.254 3.884 4.340 -0.337 0.000 0.237 831 R C 2.416 178.651 176.300 -0.108 0.000 1.137 831 R CA 2.313 58.156 56.100 -0.428 0.000 0.951 831 R CB -0.481 29.517 30.300 -0.503 0.000 0.851 831 R HN 0.488 nan 8.270 nan 0.000 0.434 832 M N 0.630 120.170 119.600 -0.100 0.000 2.082 832 M HA -0.245 4.033 4.480 -0.337 0.000 0.258 832 M C 1.281 177.566 176.300 -0.025 0.000 1.069 832 M CA 2.339 57.623 55.300 -0.027 0.000 1.102 832 M CB -0.233 32.347 32.600 -0.034 0.000 1.336 832 M HN 0.303 nan 8.290 nan 0.000 0.404 833 N N -1.371 117.293 118.700 -0.061 0.000 2.188 833 N HA -0.151 4.387 4.740 -0.337 0.000 0.184 833 N C 1.386 176.773 175.510 -0.204 0.000 1.018 833 N CA 1.317 54.286 53.050 -0.135 0.000 0.858 833 N CB -0.179 38.210 38.487 -0.164 0.000 0.989 833 N HN 0.368 nan 8.380 nan 0.000 0.426 834 Y N 1.218 121.425 120.300 -0.155 0.000 2.293 834 Y HA -0.036 4.311 4.550 -0.338 0.000 0.291 834 Y C 1.976 177.885 175.900 0.015 0.000 1.137 834 Y CA 0.714 58.779 58.100 -0.059 0.000 1.202 834 Y CB -0.175 38.356 38.460 0.118 0.000 0.990 834 Y HN 0.075 nan 8.280 nan 0.000 0.537 835 I N -0.162 120.522 120.570 0.191 0.000 2.179 835 I HA -0.321 3.647 4.170 -0.337 0.000 0.242 835 I C 2.210 178.402 176.117 0.125 0.000 1.088 835 I CA 1.456 62.901 61.300 0.241 0.000 1.357 835 I CB -0.346 37.835 38.000 0.302 0.000 1.051 835 I HN 0.119 nan 8.210 nan 0.000 0.409 836 K N 0.416 120.815 120.400 -0.002 0.000 2.103 836 K HA -0.182 3.936 4.320 -0.337 0.000 0.207 836 K C 2.034 178.555 176.600 -0.133 0.000 1.048 836 K CA 1.159 57.398 56.287 -0.080 0.000 0.930 836 K CB -0.124 32.303 32.500 -0.121 0.000 0.716 836 K HN 0.273 nan 8.250 nan 0.000 0.444 837 E N 0.944 120.987 120.200 -0.262 0.000 2.106 837 E HA -0.170 3.978 4.350 -0.337 0.000 0.192 837 E C 2.038 178.580 176.600 -0.096 0.000 0.984 837 E CA 0.711 56.884 56.400 -0.378 0.000 0.806 837 E CB -0.206 28.846 29.700 -1.080 0.000 0.750 837 E HN 0.152 nan 8.360 nan 0.000 0.458 838 L N 1.725 122.964 121.223 0.026 0.000 2.083 838 L HA -0.158 3.980 4.340 -0.337 0.000 0.209 838 L C 1.848 178.814 176.870 0.159 0.000 1.083 838 L CA 1.909 56.833 54.840 0.139 0.000 0.752 838 L CB -0.486 41.691 42.059 0.196 0.000 0.899 838 L HN -0.066 nan 8.230 nan 0.000 0.433 839 D N -0.446 120.035 120.400 0.136 0.000 2.144 839 D HA -0.229 4.209 4.640 -0.337 0.000 0.200 839 D C 2.351 178.667 176.300 0.028 0.000 0.978 839 D CA 1.450 55.494 54.000 0.073 0.000 0.833 839 D CB -0.007 40.729 40.800 -0.107 0.000 0.961 839 D HN 0.527 nan 8.370 nan 0.000 0.470 840 R N 0.216 120.715 120.500 -0.002 0.000 2.153 840 R HA 0.054 4.192 4.340 -0.337 0.000 0.218 840 R C 2.392 178.709 176.300 0.028 0.000 1.072 840 R CA 0.845 56.940 56.100 -0.008 0.000 0.990 840 R CB -0.676 29.599 30.300 -0.042 0.000 0.889 840 R HN 0.249 nan 8.270 nan 0.000 0.452 841 I N 0.570 121.173 120.570 0.055 0.000 2.546 841 I HA -0.114 3.854 4.170 -0.337 0.000 0.255 841 I C 1.793 177.964 176.117 0.088 0.000 1.163 841 I CA 0.914 62.263 61.300 0.082 0.000 1.457 841 I CB 0.137 38.204 38.000 0.112 0.000 1.092 841 I HN 0.249 nan 8.210 nan 0.000 0.434 842 I N 0.882 121.511 120.570 0.098 0.000 2.233 842 I HA -0.138 3.830 4.170 -0.337 0.000 0.243 842 I C 1.800 177.962 176.117 0.075 0.000 1.093 842 I CA 0.552 61.916 61.300 0.106 0.000 1.380 842 I CB -0.510 37.582 38.000 0.153 0.000 1.067 842 I HN 0.186 nan 8.210 nan 0.000 0.413 852 C N 3.019 122.356 119.300 0.062 0.000 2.425 852 C HA 0.104 4.362 4.460 -0.337 0.000 0.277 852 C C 3.064 178.123 174.990 0.115 0.000 1.280 852 C CA 1.538 60.603 59.018 0.079 0.000 1.744 852 C CB -1.381 26.387 27.740 0.045 0.000 1.989 852 C HN 0.754 nan 8.230 nan 0.000 0.491 853 S N 0.272 116.027 115.700 0.092 0.000 2.368 853 S HA -0.108 4.160 4.470 -0.337 0.000 0.224 853 S C 2.485 177.194 174.600 0.182 0.000 1.029 853 S CA 1.747 60.023 58.200 0.127 0.000 0.988 853 S CB -0.452 62.790 63.200 0.070 0.000 0.838 853 S HN 0.770 nan 8.310 nan 0.000 0.462 854 R N 1.692 122.265 120.500 0.120 0.000 2.083 854 R HA 0.027 4.165 4.340 -0.337 0.000 0.237 854 R C 2.138 178.549 176.300 0.185 0.000 1.137 854 R CA 2.040 58.213 56.100 0.122 0.000 0.951 854 R CB -1.199 29.141 30.300 0.067 0.000 0.851 854 R HN 0.297 nan 8.270 nan 0.000 0.434 855 R N -0.396 120.202 120.500 0.162 0.000 2.070 855 R HA -0.015 4.123 4.340 -0.337 0.000 0.233 855 R C 2.005 178.409 176.300 0.173 0.000 1.137 855 R CA 1.987 58.179 56.100 0.153 0.000 0.945 855 R CB -1.144 29.239 30.300 0.138 0.000 0.845 855 R HN 0.533 nan 8.270 nan 0.000 0.430 856 F N -0.168 119.825 119.950 0.071 0.000 2.134 856 F HA -0.203 4.123 4.527 -0.335 0.000 0.299 856 F C 1.984 177.815 175.800 0.050 0.000 1.097 856 F CA 1.785 59.804 58.000 0.031 0.000 1.264 856 F CB -0.649 38.363 39.000 0.019 0.000 1.001 856 F HN 0.187 nan 8.300 nan 0.000 0.479 857 Y N 1.103 121.473 120.300 0.118 0.000 2.128 857 Y HA -0.312 4.031 4.550 -0.345 0.000 0.284 857 Y C 2.526 178.393 175.900 -0.056 0.000 1.154 857 Y CA 2.315 60.453 58.100 0.064 0.000 1.149 857 Y CB -0.632 37.890 38.460 0.103 0.000 0.976 857 Y HN 0.184 nan 8.280 nan 0.000 0.505 858 Q N -0.146 119.701 119.800 0.079 0.000 2.050 858 Q HA -0.201 3.937 4.340 -0.337 0.000 0.202 858 Q C 2.320 178.246 176.000 -0.123 0.000 0.980 858 Q CA 2.022 57.818 55.803 -0.012 0.000 0.840 858 Q CB -0.238 28.546 28.738 0.077 0.000 0.898 858 Q HN 0.528 nan 8.270 nan 0.000 0.424 859 L N 0.262 121.398 121.223 -0.145 0.000 2.109 859 L HA -0.131 4.007 4.340 -0.337 0.000 0.207 859 L C 2.715 179.409 176.870 -0.295 0.000 1.086 859 L CA 1.587 56.329 54.840 -0.164 0.000 0.760 859 L CB -1.008 40.969 42.059 -0.136 0.000 0.910 859 L HN 0.429 nan 8.230 nan 0.000 0.437 860 T N -3.165 111.062 114.554 -0.545 0.000 2.821 860 T HA -0.134 4.014 4.350 -0.337 0.000 0.267 860 T C 1.947 176.544 174.700 -0.172 0.000 1.046 860 T CA 0.550 62.271 62.100 -0.632 0.000 1.139 860 T CB -0.128 68.037 68.868 -1.173 0.000 0.871 860 T HN 0.068 nan 8.240 nan 0.000 0.454 861 K N 0.891 121.142 120.400 -0.248 0.000 2.032 861 K HA 0.037 4.155 4.320 -0.337 0.000 0.209 861 K C 2.258 178.810 176.600 -0.079 0.000 1.048 861 K CA 0.926 57.071 56.287 -0.238 0.000 0.927 861 K CB -0.940 31.287 32.500 -0.455 0.000 0.712 861 K HN 0.324 nan 8.250 nan 0.000 0.441 862 L N 1.447 122.624 121.223 -0.077 0.000 2.017 862 L HA -0.140 3.998 4.340 -0.337 0.000 0.208 862 L C 2.250 179.139 176.870 0.032 0.000 1.073 862 L CA 1.382 56.215 54.840 -0.011 0.000 0.745 862 L CB -0.562 41.492 42.059 -0.009 0.000 0.894 862 L HN 0.093 nan 8.230 nan 0.000 0.432 863 L N -0.695 120.529 121.223 0.002 0.000 2.013 863 L HA -0.284 3.854 4.340 -0.337 0.000 0.212 863 L C 2.290 179.205 176.870 0.075 0.000 1.073 863 L CA 1.621 56.456 54.840 -0.009 0.000 0.753 863 L CB -0.834 41.237 42.059 0.020 0.000 0.890 863 L HN 0.308 nan 8.230 nan 0.000 0.432 864 D N -0.543 119.965 120.400 0.180 0.000 2.158 864 D HA -0.188 4.250 4.640 -0.337 0.000 0.197 864 D C 2.364 178.810 176.300 0.242 0.000 0.995 864 D CA 1.703 55.883 54.000 0.300 0.000 0.846 864 D CB -0.185 40.843 40.800 0.381 0.000 0.941 864 D HN 0.366 nan 8.370 nan 0.000 0.456 865 S N -0.162 115.620 115.700 0.137 0.000 2.442 865 S HA -0.105 4.163 4.470 -0.337 0.000 0.236 865 S C 2.108 176.769 174.600 0.102 0.000 1.007 865 S CA 0.708 58.972 58.200 0.106 0.000 0.965 865 S CB -0.407 62.837 63.200 0.073 0.000 0.773 865 S HN 0.093 nan 8.310 nan 0.000 0.504 866 V N 1.756 121.725 119.914 0.091 0.000 2.427 866 V HA -0.136 3.782 4.120 -0.337 0.000 0.248 866 V C 2.992 179.111 176.094 0.041 0.000 1.051 866 V CA 1.757 64.099 62.300 0.070 0.000 1.048 866 V CB -0.750 31.094 31.823 0.035 0.000 0.666 866 V HN 0.500 nan 8.190 nan 0.000 0.456 867 Q N -0.429 119.407 119.800 0.061 0.000 2.046 867 Q HA -0.123 4.015 4.340 -0.337 0.000 0.200 867 Q C 0.339 176.395 176.000 0.093 0.000 0.975 867 Q CA 1.833 57.660 55.803 0.039 0.000 0.836 867 Q CB -1.905 26.802 28.738 -0.052 0.000 0.896 867 Q HN 0.525 nan 8.270 nan 0.000 0.428 868 P HA -0.089 nan 4.420 nan 0.000 0.218 868 P C 1.438 178.771 177.300 0.055 0.000 1.149 868 P CA 1.007 64.173 63.100 0.110 0.000 0.817 868 P CB -0.168 31.590 31.700 0.096 0.000 0.785 869 I N -0.385 120.205 120.570 0.035 0.000 2.179 869 I HA -0.262 3.706 4.170 -0.337 0.000 0.242 869 I C 2.382 178.467 176.117 -0.052 0.000 1.088 869 I CA 1.594 62.895 61.300 0.001 0.000 1.357 869 I CB -0.957 37.047 38.000 0.006 0.000 1.051 869 I HN -0.087 nan 8.210 nan 0.000 0.409 870 A N 0.617 123.379 122.820 -0.096 0.000 1.908 870 A HA -0.253 3.865 4.320 -0.337 0.000 0.218 870 A C 2.468 179.916 177.584 -0.228 0.000 1.181 870 A CA 1.726 53.596 52.037 -0.277 0.000 0.627 870 A CB -0.680 18.140 19.000 -0.301 0.000 0.818 870 A HN 0.337 nan 8.150 nan 0.000 0.445 871 R N -0.238 120.266 120.500 0.007 0.000 2.081 871 R HA -0.157 3.981 4.340 -0.337 0.000 0.235 871 R C 2.064 178.440 176.300 0.127 0.000 1.131 871 R CA 1.761 57.946 56.100 0.142 0.000 0.960 871 R CB -0.280 30.095 30.300 0.125 0.000 0.856 871 R HN 0.709 nan 8.270 nan 0.000 0.436 872 E N 0.293 120.540 120.200 0.078 0.000 2.077 872 E HA -0.205 3.943 4.350 -0.337 0.000 0.193 872 E C 2.106 178.787 176.600 0.135 0.000 0.989 872 E CA 1.260 57.721 56.400 0.103 0.000 0.800 872 E CB -0.082 29.659 29.700 0.069 0.000 0.746 872 E HN 0.359 nan 8.360 nan 0.000 0.452 873 L N -0.219 121.028 121.223 0.040 0.000 2.093 873 L HA -0.171 3.967 4.340 -0.337 0.000 0.208 873 L C 2.280 179.250 176.870 0.167 0.000 1.085 873 L CA 1.123 55.991 54.840 0.047 0.000 0.755 873 L CB -0.438 41.548 42.059 -0.121 0.000 0.904 873 L HN 0.197 nan 8.230 nan 0.000 0.435 874 Y N -0.311 120.049 120.300 0.099 0.000 2.181 874 Y HA -0.353 3.996 4.550 -0.335 0.000 0.288 874 Y C 2.921 178.944 175.900 0.205 0.000 1.146 874 Y CA 1.025 59.197 58.100 0.121 0.000 1.164 874 Y CB -0.022 38.455 38.460 0.028 0.000 0.982 874 Y HN 0.184 nan 8.280 nan 0.000 0.515 875 Q N 0.258 120.264 119.800 0.343 0.000 2.050 875 Q HA -0.234 3.904 4.340 -0.337 0.000 0.202 875 Q C 1.981 178.194 176.000 0.354 0.000 0.980 875 Q CA 1.918 57.897 55.803 0.293 0.000 0.840 875 Q CB -0.758 28.108 28.738 0.214 0.000 0.898 875 Q HN 0.499 nan 8.270 nan 0.000 0.424 876 F N -0.151 119.930 119.950 0.217 0.000 2.102 876 F HA -0.187 4.139 4.527 -0.334 0.000 0.298 876 F C 2.324 178.281 175.800 0.261 0.000 1.105 876 F CA 2.024 60.150 58.000 0.210 0.000 1.239 876 F CB -0.746 38.356 39.000 0.169 0.000 0.991 876 F HN 0.136 nan 8.300 nan 0.000 0.474 877 T N -0.353 114.501 114.554 0.500 0.000 2.857 877 T HA -0.196 3.952 4.350 -0.337 0.000 0.266 877 T C 1.803 176.689 174.700 0.309 0.000 1.048 877 T CA 1.391 63.775 62.100 0.473 0.000 1.139 877 T CB -0.685 68.526 68.868 0.571 0.000 0.874 877 T HN 0.354 nan 8.240 nan 0.000 0.455 878 F N 2.179 122.233 119.950 0.173 0.000 2.075 878 F HA -0.092 4.233 4.527 -0.337 0.000 0.297 878 F C 1.993 177.789 175.800 -0.007 0.000 1.113 878 F CA 1.858 59.896 58.000 0.063 0.000 1.218 878 F CB -0.443 38.602 39.000 0.075 0.000 0.984 878 F HN 0.120 nan 8.300 nan 0.000 0.472 879 D N 0.513 120.938 120.400 0.041 0.000 2.149 879 D HA -0.182 4.256 4.640 -0.337 0.000 0.198 879 D C 2.224 178.407 176.300 -0.196 0.000 0.990 879 D CA 1.361 55.291 54.000 -0.117 0.000 0.839 879 D CB -0.619 40.167 40.800 -0.024 0.000 0.948 879 D HN 0.324 nan 8.370 nan 0.000 0.460 880 L N 0.578 121.709 121.223 -0.153 0.000 2.056 880 L HA -0.067 4.071 4.340 -0.337 0.000 0.207 880 L C 2.080 178.946 176.870 -0.006 0.000 1.078 880 L CA 1.162 55.990 54.840 -0.020 0.000 0.749 880 L CB -0.759 41.374 42.059 0.124 0.000 0.901 880 L HN -0.002 nan 8.230 nan 0.000 0.433 881 L N -0.595 120.451 121.223 -0.295 0.000 2.042 881 L HA -0.195 3.943 4.340 -0.337 0.000 0.210 881 L C 2.327 178.967 176.870 -0.384 0.000 1.076 881 L CA 1.749 56.153 54.840 -0.727 0.000 0.749 881 L CB -0.650 40.838 42.059 -0.951 0.000 0.893 881 L HN 0.232 nan 8.230 nan 0.000 0.432 882 I N 0.462 120.795 120.570 -0.395 0.000 2.286 882 I HA -0.242 3.726 4.170 -0.337 0.000 0.248 882 I C 2.097 178.189 176.117 -0.041 0.000 1.115 882 I CA 1.685 62.815 61.300 -0.283 0.000 1.392 882 I CB -1.169 36.589 38.000 -0.404 0.000 1.065 882 I HN 0.549 nan 8.210 nan 0.000 0.418 883 K N 0.572 120.950 120.400 -0.037 0.000 2.397 883 K HA 0.139 4.257 4.320 -0.337 0.000 0.202 883 K C 1.586 178.202 176.600 0.026 0.000 1.022 883 K CA 0.440 56.721 56.287 -0.011 0.000 1.141 883 K CB 0.029 32.489 32.500 -0.067 0.000 0.857 883 K HN 0.141 nan 8.250 nan 0.000 0.514 884 S N 1.871 117.660 115.700 0.149 0.000 2.400 884 S HA -0.242 4.026 4.470 -0.337 0.000 0.232 884 S C 2.011 176.722 174.600 0.185 0.000 1.025 884 S CA 1.185 59.514 58.200 0.215 0.000 0.993 884 S CB -0.928 62.459 63.200 0.312 0.000 0.808 884 S HN 0.682 nan 8.310 nan 0.000 0.478 885 H N 0.709 119.806 119.070 0.045 0.000 2.521 885 H HA 0.172 4.526 4.556 -0.337 0.000 0.286 885 H C 1.558 176.908 175.328 0.036 0.000 1.034 885 H CA 1.092 57.162 56.048 0.036 0.000 1.278 885 H CB -0.510 29.259 29.762 0.013 0.000 1.386 885 H HN 0.379 nan 8.280 nan 0.000 0.567 886 M N 1.207 120.589 119.600 -0.363 0.000 2.510 886 M HA 0.068 4.346 4.480 -0.337 0.000 0.256 886 M C 1.569 177.827 176.300 -0.069 0.000 1.132 886 M CA 0.467 55.615 55.300 -0.253 0.000 1.105 886 M CB 0.373 32.775 32.600 -0.329 0.000 1.375 886 M HN 0.296 nan 8.290 nan 0.000 0.477 887 V N -3.720 116.201 119.914 0.012 0.000 3.276 887 V HA 0.320 4.238 4.120 -0.337 0.000 0.319 887 V C 0.579 176.753 176.094 0.133 0.000 1.427 887 V CA -0.159 62.209 62.300 0.114 0.000 1.102 887 V CB -0.278 31.693 31.823 0.246 0.000 1.020 887 V HN 0.398 nan 8.190 nan 0.000 0.456 888 S N -0.525 115.227 115.700 0.086 0.000 3.641 888 S HA -0.141 4.127 4.470 -0.337 0.000 0.346 888 S C 0.211 174.840 174.600 0.049 0.000 1.074 888 S CA 0.795 59.037 58.200 0.069 0.000 1.026 888 S CB -2.022 61.212 63.200 0.056 0.000 0.908 888 S HN 0.759 nan 8.310 nan 0.000 0.479 889 V N 2.157 122.110 119.914 0.066 0.000 2.394 889 V HA 0.301 4.219 4.120 -0.337 0.000 0.282 889 V C 0.364 176.482 176.094 0.039 0.000 1.031 889 V CA -0.702 61.588 62.300 -0.016 0.000 0.881 889 V CB 1.495 33.291 31.823 -0.045 0.000 0.982 889 V HN 0.320 nan 8.190 nan 0.000 0.451 890 D N 4.332 124.700 120.400 -0.055 0.000 2.225 890 D HA 0.381 4.819 4.640 -0.337 0.000 0.248 890 D C -0.739 175.493 176.300 -0.113 0.000 1.096 890 D CA 0.110 54.109 54.000 -0.001 0.000 0.863 890 D CB 1.621 42.410 40.800 -0.019 0.000 1.156 890 D HN 0.262 nan 8.370 nan 0.000 0.450 891 F N 2.338 122.289 119.950 0.002 0.000 2.426 891 F HA 0.299 4.624 4.527 -0.337 0.000 0.348 891 F C -1.680 174.117 175.800 -0.005 0.000 1.124 891 F CA -1.870 56.132 58.000 0.003 0.000 1.008 891 F CB 1.385 40.392 39.000 0.012 0.000 1.139 891 F HN 0.046 nan 8.300 nan 0.000 0.452 892 P HA 0.056 nan 4.420 nan 0.000 0.274 892 P C 0.857 178.203 177.300 0.076 0.000 1.260 892 P CA -0.264 62.875 63.100 0.065 0.000 0.793 892 P CB 0.756 32.467 31.700 0.019 0.000 1.048 893 E N 0.108 120.329 120.200 0.035 0.000 2.023 893 E HA -0.215 3.933 4.350 -0.337 0.000 0.196 893 E C 1.628 178.232 176.600 0.007 0.000 1.003 893 E CA 1.550 57.963 56.400 0.021 0.000 0.809 893 E CB -0.247 29.456 29.700 0.006 0.000 0.755 893 E HN 0.327 nan 8.360 nan 0.000 0.449 894 M N -0.359 119.231 119.600 -0.017 0.000 2.175 894 M HA -0.150 4.128 4.480 -0.337 0.000 0.264 894 M C 2.423 178.682 176.300 -0.068 0.000 1.063 894 M CA 0.972 56.240 55.300 -0.053 0.000 1.119 894 M CB -0.166 32.383 32.600 -0.086 0.000 1.377 894 M HN 0.251 nan 8.290 nan 0.000 0.415 895 M N 0.332 119.911 119.600 -0.036 0.000 2.065 895 M HA -0.156 4.121 4.480 -0.337 0.000 0.259 895 M C 2.545 178.907 176.300 0.103 0.000 1.069 895 M CA 2.034 57.347 55.300 0.021 0.000 1.110 895 M CB -1.446 31.247 32.600 0.155 0.000 1.328 895 M HN 0.347 nan 8.290 nan 0.000 0.405 896 A N -0.296 122.590 122.820 0.111 0.000 1.908 896 A HA -0.220 3.897 4.320 -0.337 0.000 0.218 896 A C 2.142 179.722 177.584 -0.006 0.000 1.181 896 A CA 2.087 54.130 52.037 0.011 0.000 0.627 896 A CB -0.811 18.196 19.000 0.012 0.000 0.818 896 A HN 0.632 nan 8.150 nan 0.000 0.445 897 E N -0.208 119.994 120.200 0.004 0.000 2.028 897 E HA -0.161 3.987 4.350 -0.337 0.000 0.191 897 E C 1.914 178.529 176.600 0.025 0.000 0.988 897 E CA 1.323 57.726 56.400 0.005 0.000 0.799 897 E CB -0.234 29.462 29.700 -0.006 0.000 0.755 897 E HN 0.641 nan 8.360 nan 0.000 0.447 898 I N 0.889 121.468 120.570 0.015 0.000 2.286 898 I HA -0.266 3.702 4.170 -0.337 0.000 0.248 898 I C 2.354 178.570 176.117 0.166 0.000 1.115 898 I CA 0.951 62.285 61.300 0.057 0.000 1.392 898 I CB -0.152 37.810 38.000 -0.063 0.000 1.065 898 I HN 0.222 nan 8.210 nan 0.000 0.418 899 I N 0.282 120.961 120.570 0.181 0.000 2.546 899 I HA -0.216 3.752 4.170 -0.337 0.000 0.255 899 I C 2.503 178.745 176.117 0.209 0.000 1.163 899 I CA 1.428 62.881 61.300 0.255 0.000 1.457 899 I CB -0.212 37.933 38.000 0.243 0.000 1.092 899 I HN 0.299 nan 8.210 nan 0.000 0.434 900 S N -0.812 114.958 115.700 0.117 0.000 2.486 900 S HA 0.072 4.340 4.470 -0.337 0.000 0.220 900 S C 1.661 176.326 174.600 0.108 0.000 1.011 900 S CA 0.139 58.410 58.200 0.118 0.000 0.921 900 S CB 0.029 63.245 63.200 0.027 0.000 0.785 900 S HN 0.185 nan 8.310 nan 0.000 0.517 901 V N 0.929 120.895 119.914 0.086 0.000 2.788 901 V HA 0.133 4.051 4.120 -0.337 0.000 0.241 901 V C 2.510 178.654 176.094 0.083 0.000 1.083 901 V CA 0.802 63.144 62.300 0.069 0.000 1.103 901 V CB -0.104 31.750 31.823 0.052 0.000 0.800 901 V HN 0.359 nan 8.190 nan 0.000 0.476 902 Q N -0.585 119.283 119.800 0.115 0.000 2.387 902 Q HA 0.139 4.277 4.340 -0.337 0.000 0.208 902 Q C 2.314 178.366 176.000 0.088 0.000 0.935 902 Q CA 0.839 56.740 55.803 0.164 0.000 0.891 902 Q CB -0.227 28.649 28.738 0.229 0.000 1.007 902 Q HN 0.446 nan 8.270 nan 0.000 0.548 903 V N 2.531 122.477 119.914 0.054 0.000 2.392 903 V HA -0.189 3.729 4.120 -0.337 0.000 0.249 903 V C -0.801 175.172 176.094 -0.201 0.000 1.059 903 V CA 2.033 64.241 62.300 -0.153 0.000 1.051 903 V CB -1.598 30.205 31.823 -0.033 0.000 0.658 903 V HN 0.203 nan 8.190 nan 0.000 0.455 904 P HA -0.132 nan 4.420 nan 0.000 0.220 904 P C 1.486 178.673 177.300 -0.189 0.000 1.148 904 P CA 1.212 64.171 63.100 -0.236 0.000 0.803 904 P CB -0.065 31.548 31.700 -0.146 0.000 0.782 905 K N -0.598 119.719 120.400 -0.139 0.000 2.097 905 K HA -0.104 4.014 4.320 -0.337 0.000 0.206 905 K C 1.993 178.462 176.600 -0.219 0.000 1.049 905 K CA 1.217 57.409 56.287 -0.158 0.000 0.933 905 K CB -0.571 31.844 32.500 -0.141 0.000 0.717 905 K HN 0.202 nan 8.250 nan 0.000 0.442 906 I N 1.018 121.432 120.570 -0.261 0.000 2.202 906 I HA -0.258 3.710 4.170 -0.337 0.000 0.242 906 I C 2.136 178.142 176.117 -0.186 0.000 1.091 906 I CA 1.182 62.328 61.300 -0.257 0.000 1.368 906 I CB -0.227 37.573 38.000 -0.334 0.000 1.058 906 I HN 0.092 nan 8.210 nan 0.000 0.410 907 L N 0.348 121.445 121.223 -0.209 0.000 2.201 907 L HA -0.124 4.014 4.340 -0.337 0.000 0.212 907 L C 2.466 179.241 176.870 -0.157 0.000 1.105 907 L CA 1.335 56.066 54.840 -0.181 0.000 0.775 907 L CB -0.556 41.332 42.059 -0.286 0.000 0.913 907 L HN 0.358 nan 8.230 nan 0.000 0.440 908 S N -0.982 114.619 115.700 -0.164 0.000 2.593 908 S HA 0.174 4.442 4.470 -0.337 0.000 0.217 908 S C 1.492 176.033 174.600 -0.098 0.000 0.966 908 S CA 0.346 58.472 58.200 -0.123 0.000 0.914 908 S CB 0.481 63.610 63.200 -0.119 0.000 0.776 908 S HN 0.523 nan 8.310 nan 0.000 0.523 909 G N 1.460 110.196 108.800 -0.106 0.000 2.157 909 G HA2 -0.282 3.476 3.960 -0.337 0.000 0.248 909 G HA3 -0.282 3.476 3.960 -0.337 0.000 0.248 909 G C 0.718 175.555 174.900 -0.104 0.000 0.979 909 G CA 0.449 45.495 45.100 -0.089 0.000 0.650 909 G HN 0.551 nan 8.290 nan 0.000 0.529 910 K N -0.839 119.484 120.400 -0.128 0.000 2.228 910 K HA 0.331 4.449 4.320 -0.337 0.000 0.202 910 K C 0.745 177.230 176.600 -0.192 0.000 1.051 910 K CA 1.080 57.285 56.287 -0.136 0.000 0.960 910 K CB 0.529 32.954 32.500 -0.124 0.000 0.743 910 K HN 0.304 nan 8.250 nan 0.000 0.458 911 V N 1.830 121.591 119.914 -0.255 0.000 2.487 911 V HA 0.280 4.198 4.120 -0.337 0.000 0.298 911 V C -0.679 175.260 176.094 -0.258 0.000 1.028 911 V CA -0.870 61.212 62.300 -0.364 0.000 0.860 911 V CB 1.765 33.169 31.823 -0.699 0.000 0.991 911 V HN 0.053 nan 8.190 nan 0.000 0.427 912 K N 4.769 125.044 120.400 -0.208 0.000 2.426 912 K HA 0.587 4.705 4.320 -0.337 0.000 0.251 912 K C -2.889 173.621 176.600 -0.150 0.000 0.941 912 K CA -1.929 54.279 56.287 -0.132 0.000 0.808 912 K CB 2.830 35.285 32.500 -0.075 0.000 1.265 912 K HN 0.326 nan 8.250 nan 0.000 0.432 913 P HA 0.121 nan 4.420 nan 0.000 0.269 913 P C -0.629 176.468 177.300 -0.338 0.000 1.215 913 P CA -0.092 62.810 63.100 -0.331 0.000 0.780 913 P CB 0.444 31.759 31.700 -0.642 0.000 0.898 914 I N 2.545 122.931 120.570 -0.307 0.000 2.297 914 I HA 0.196 4.164 4.170 -0.337 0.000 0.291 914 I C -0.122 175.783 176.117 -0.355 0.000 1.033 914 I CA -0.442 60.716 61.300 -0.237 0.000 1.253 914 I CB -0.057 37.857 38.000 -0.144 0.000 1.396 914 I HN 0.268 nan 8.210 nan 0.000 0.476 915 Y N 5.190 125.424 120.300 -0.110 0.000 2.334 915 Y HA 0.256 4.603 4.550 -0.338 0.000 0.328 915 Y C 0.732 176.538 175.900 -0.156 0.000 1.130 915 Y CA -0.314 57.739 58.100 -0.078 0.000 1.163 915 Y CB 0.834 39.299 38.460 0.009 0.000 1.207 915 Y HN 0.412 nan 8.280 nan 0.000 0.471 916 F N -0.063 119.953 119.950 0.110 0.000 2.113 916 F HA -0.079 4.246 4.527 -0.336 0.000 0.297 916 F C 0.817 176.481 175.800 -0.226 0.000 1.103 916 F CA 1.214 59.153 58.000 -0.103 0.000 1.248 916 F CB -0.236 38.620 39.000 -0.240 0.000 0.999 916 F HN 0.512 nan 8.300 nan 0.000 0.475 917 H N -1.956 117.272 119.070 0.263 0.000 2.567 917 H HA 0.376 4.733 4.556 -0.331 0.000 0.345 917 H C -0.115 175.251 175.328 0.063 0.000 1.169 917 H CA -0.904 55.226 56.048 0.135 0.000 1.227 917 H CB 0.902 30.698 29.762 0.057 0.000 1.607 917 H HN -0.257 nan 8.280 nan 0.000 0.534 918 T N 3.092 117.740 114.554 0.156 0.000 2.869 918 T HA 0.147 4.295 4.350 -0.337 0.000 0.295 918 T C 0.131 174.815 174.700 -0.028 0.000 0.987 918 T CA -0.864 61.262 62.100 0.044 0.000 1.109 918 T CB 0.674 69.572 68.868 0.050 0.000 0.932 918 T HN 0.368 nan 8.240 nan 0.000 0.518 919 Q N 0.000 119.716 119.800 -0.140 0.000 2.315 919 Q HA 0.000 4.138 4.340 -0.337 0.000 0.214 919 Q CA 0.000 55.683 55.803 -0.200 0.000 1.022 919 Q CB 0.000 28.479 28.738 -0.432 0.000 1.108 919 Q HN 0.000 nan 8.270 nan 0.000 0.481