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 2amb_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 IIACKRXXXT 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 0.000 177.346 177.300 0.076 0.000 1.155 671 P CA 0.000 63.141 63.100 0.069 0.000 0.800 671 P CB 0.000 31.743 31.700 0.072 0.000 0.726 672 I N 0.228 120.843 120.570 0.074 0.000 2.151 672 I HA -0.238 3.637 4.170 -0.491 0.000 0.243 672 I C 2.076 178.250 176.117 0.096 0.000 1.080 672 I CA 1.403 62.745 61.300 0.069 0.000 1.339 672 I CB -0.815 37.224 38.000 0.064 0.000 1.039 672 I HN 0.240 nan 8.210 nan 0.000 0.409 673 F N 1.560 121.499 119.950 -0.019 0.000 2.046 673 F HA -0.226 4.006 4.527 -0.492 0.000 0.297 673 F C 2.489 178.295 175.800 0.010 0.000 1.123 673 F CA 1.712 59.697 58.000 -0.025 0.000 1.199 673 F CB -0.529 38.436 39.000 -0.058 0.000 0.972 673 F HN -0.088 nan 8.300 nan 0.000 0.474 674 L N 0.021 121.279 121.223 0.059 0.000 2.083 674 L HA -0.271 3.774 4.340 -0.491 0.000 0.209 674 L C 2.253 179.089 176.870 -0.056 0.000 1.083 674 L CA 1.173 55.997 54.840 -0.028 0.000 0.752 674 L CB -0.888 41.217 42.059 0.078 0.000 0.899 674 L HN 0.195 nan 8.230 nan 0.000 0.433 675 N N -0.124 118.565 118.700 -0.018 0.000 2.069 675 N HA -0.168 4.277 4.740 -0.491 0.000 0.191 675 N C 1.860 177.345 175.510 -0.042 0.000 1.031 675 N CA 1.410 54.453 53.050 -0.012 0.000 0.852 675 N CB -0.578 37.913 38.487 0.005 0.000 1.018 675 N HN 0.098 nan 8.380 nan 0.000 0.423 676 V N 1.837 121.700 119.914 -0.085 0.000 2.261 676 V HA -0.174 3.652 4.120 -0.491 0.000 0.246 676 V C 2.443 178.468 176.094 -0.115 0.000 1.047 676 V CA 1.193 63.433 62.300 -0.101 0.000 1.015 676 V CB -0.639 31.105 31.823 -0.133 0.000 0.642 676 V HN 0.262 nan 8.190 nan 0.000 0.446 677 L N -0.086 121.006 121.223 -0.219 0.000 2.043 677 L HA -0.269 3.777 4.340 -0.491 0.000 0.212 677 L C 2.607 179.483 176.870 0.010 0.000 1.075 677 L CA 2.311 57.078 54.840 -0.121 0.000 0.752 677 L CB -0.671 41.265 42.059 -0.204 0.000 0.891 677 L HN 0.492 nan 8.230 nan 0.000 0.432 678 E N 0.264 120.463 120.200 -0.002 0.000 2.107 678 E HA -0.192 3.864 4.350 -0.491 0.000 0.191 678 E C 2.249 178.880 176.600 0.051 0.000 0.982 678 E CA 1.001 57.424 56.400 0.039 0.000 0.809 678 E CB 0.056 29.776 29.700 0.033 0.000 0.756 678 E HN 0.439 nan 8.360 nan 0.000 0.459 679 A N 1.594 124.433 122.820 0.031 0.000 1.933 679 A HA -0.157 3.869 4.320 -0.491 0.000 0.218 679 A C 2.183 179.805 177.584 0.063 0.000 1.175 679 A CA 1.558 53.617 52.037 0.037 0.000 0.628 679 A CB -0.776 18.234 19.000 0.016 0.000 0.814 679 A HN 0.541 nan 8.150 nan 0.000 0.444 680 I N -2.684 117.935 120.570 0.083 0.000 3.684 680 I HA 0.200 4.076 4.170 -0.491 0.000 0.304 680 I C 0.532 176.815 176.117 0.277 0.000 1.278 680 I CA 0.024 61.412 61.300 0.146 0.000 1.272 680 I CB -0.196 37.860 38.000 0.094 0.000 1.029 680 I HN 0.108 nan 8.210 nan 0.000 0.458 681 E N 3.786 124.112 120.200 0.210 0.000 2.366 681 E HA 0.235 4.291 4.350 -0.491 0.000 0.266 681 E C -2.162 174.508 176.600 0.117 0.000 1.015 681 E CA -1.874 54.622 56.400 0.160 0.000 0.906 681 E CB 0.261 30.023 29.700 0.105 0.000 0.979 681 E HN 0.226 nan 8.360 nan 0.000 0.443 682 P HA 0.121 nan 4.420 nan 0.000 0.267 682 P C -0.047 177.270 177.300 0.029 0.000 1.200 682 P CA 0.014 63.169 63.100 0.091 0.000 0.772 682 P CB 0.903 32.627 31.700 0.041 0.000 0.855 683 G N 0.882 109.700 108.800 0.030 0.000 2.494 683 G HA2 0.314 3.980 3.960 -0.491 0.000 0.270 683 G HA3 0.314 3.980 3.960 -0.491 0.000 0.270 683 G C -0.470 174.393 174.900 -0.061 0.000 1.423 683 G CA -0.599 44.504 45.100 0.004 0.000 1.055 683 G HN 0.404 nan 8.290 nan 0.000 0.536 684 V N -0.589 119.306 119.914 -0.032 0.000 2.740 684 V HA 0.273 4.099 4.120 -0.491 0.000 0.303 684 V C 0.139 176.183 176.094 -0.084 0.000 1.054 684 V CA 0.031 62.313 62.300 -0.031 0.000 1.106 684 V CB 1.185 33.014 31.823 0.011 0.000 0.957 684 V HN 0.355 nan 8.190 nan 0.000 0.486 685 V N 4.093 123.952 119.914 -0.092 0.000 2.531 685 V HA 0.387 4.212 4.120 -0.491 0.000 0.301 685 V C -0.166 175.908 176.094 -0.034 0.000 1.034 685 V CA -0.617 61.620 62.300 -0.106 0.000 0.865 685 V CB 1.732 33.434 31.823 -0.201 0.000 0.995 685 V HN 1.041 nan 8.190 nan 0.000 0.424 686 C N 2.711 122.006 119.300 -0.008 0.000 2.364 686 C HA 0.749 4.914 4.460 -0.491 0.000 0.356 686 C C 1.599 176.595 174.990 0.009 0.000 1.201 686 C CA -0.041 58.977 59.018 -0.001 0.000 2.227 686 C CB 1.050 28.796 27.740 0.010 0.000 2.387 686 C HN 1.010 nan 8.230 nan 0.000 0.546 687 A N 0.877 123.701 122.820 0.008 0.000 2.044 687 A HA 0.477 4.503 4.320 -0.491 0.000 0.213 687 A C 1.852 179.459 177.584 0.038 0.000 1.169 687 A CA 1.077 53.122 52.037 0.014 0.000 0.724 687 A CB -0.821 18.175 19.000 -0.007 0.000 0.840 687 A HN 2.255 nan 8.150 nan 0.000 0.463 688 G N -1.290 107.538 108.800 0.047 0.000 2.159 688 G HA2 -0.297 3.368 3.960 -0.491 0.000 0.256 688 G HA3 -0.297 3.368 3.960 -0.491 0.000 0.256 688 G C 0.156 175.093 174.900 0.062 0.000 0.977 688 G CA 0.527 45.654 45.100 0.044 0.000 0.652 688 G HN 0.977 nan 8.290 nan 0.000 0.531 689 H N 1.066 120.127 119.070 -0.015 0.000 2.871 689 H HA 0.422 4.684 4.556 -0.490 0.000 0.355 689 H C 0.108 175.432 175.328 -0.008 0.000 1.092 689 H CA 0.636 56.677 56.048 -0.012 0.000 1.420 689 H CB 0.881 30.641 29.762 -0.004 0.000 1.400 689 H HN 0.097 nan 8.280 nan 0.000 0.604 690 D N 3.273 123.328 120.400 -0.575 0.000 2.441 690 D HA -0.004 4.342 4.640 -0.491 0.000 0.221 690 D C -0.029 176.047 176.300 -0.373 0.000 1.156 690 D CA -0.127 53.654 54.000 -0.364 0.000 0.896 690 D CB -0.151 40.478 40.800 -0.285 0.000 1.028 690 D HN 0.553 nan 8.370 nan 0.000 0.509 691 N N 2.820 121.455 118.700 -0.109 0.000 2.501 691 N HA -0.042 4.403 4.740 -0.491 0.000 0.195 691 N C 0.099 175.602 175.510 -0.011 0.000 1.213 691 N CA 0.211 53.272 53.050 0.018 0.000 0.864 691 N CB 0.194 38.729 38.487 0.081 0.000 0.999 691 N HN 0.470 nan 8.380 nan 0.000 0.454 692 N N -0.509 118.157 118.700 -0.056 0.000 2.282 692 N HA 0.036 4.482 4.740 -0.491 0.000 0.185 692 N C 0.080 175.568 175.510 -0.036 0.000 1.099 692 N CA 0.058 53.087 53.050 -0.035 0.000 0.878 692 N CB 0.434 38.900 38.487 -0.034 0.000 0.993 692 N HN 0.049 nan 8.380 nan 0.000 0.481 693 Q N 1.062 120.822 119.800 -0.065 0.000 2.306 693 Q HA 0.323 4.368 4.340 -0.491 0.000 0.241 693 Q C -2.278 173.725 176.000 0.005 0.000 0.948 693 Q CA -1.660 54.119 55.803 -0.041 0.000 0.886 693 Q CB 0.348 29.040 28.738 -0.076 0.000 1.227 693 Q HN 0.080 nan 8.270 nan 0.000 0.457 694 P HA -0.020 nan 4.420 nan 0.000 0.267 694 P C -0.789 176.569 177.300 0.096 0.000 1.200 694 P CA 0.060 63.196 63.100 0.060 0.000 0.772 694 P CB 0.487 32.219 31.700 0.053 0.000 0.855 695 D N 0.810 121.302 120.400 0.153 0.000 2.424 695 D HA 0.216 4.562 4.640 -0.491 0.000 0.244 695 D C 0.322 176.699 176.300 0.129 0.000 1.134 695 D CA 0.673 54.766 54.000 0.155 0.000 0.881 695 D CB 0.515 41.423 40.800 0.180 0.000 1.191 695 D HN 0.377 nan 8.370 nan 0.000 0.445 696 S N 0.966 116.725 115.700 0.098 0.000 2.579 696 S HA 0.265 4.441 4.470 -0.491 0.000 0.272 696 S C 0.451 175.125 174.600 0.123 0.000 1.141 696 S CA -0.887 57.379 58.200 0.111 0.000 0.843 696 S CB 1.184 64.447 63.200 0.105 0.000 1.122 696 S HN 0.303 nan 8.310 nan 0.000 0.468 697 F N 2.451 122.399 119.950 -0.002 0.000 2.046 697 F HA 0.015 4.246 4.527 -0.492 0.000 0.297 697 F C 2.498 178.310 175.800 0.020 0.000 1.123 697 F CA 2.545 60.546 58.000 0.001 0.000 1.199 697 F CB -1.007 37.993 39.000 0.000 0.000 0.972 697 F HN 0.846 nan 8.300 nan 0.000 0.474 698 A N 0.357 123.178 122.820 0.002 0.000 1.883 698 A HA -0.102 3.923 4.320 -0.491 0.000 0.217 698 A C 2.406 179.924 177.584 -0.111 0.000 1.186 698 A CA 2.237 54.203 52.037 -0.118 0.000 0.624 698 A CB -1.654 17.365 19.000 0.030 0.000 0.822 698 A HN 0.580 nan 8.150 nan 0.000 0.444 699 A N -0.604 122.206 122.820 -0.016 0.000 1.897 699 A HA 0.068 4.094 4.320 -0.491 0.000 0.215 699 A C 2.187 179.817 177.584 0.076 0.000 1.181 699 A CA 1.335 53.396 52.037 0.039 0.000 0.620 699 A CB -0.534 18.513 19.000 0.078 0.000 0.821 699 A HN 0.455 nan 8.150 nan 0.000 0.443 700 L N -0.496 120.741 121.223 0.023 0.000 2.017 700 L HA -0.157 3.888 4.340 -0.491 0.000 0.208 700 L C 2.524 179.331 176.870 -0.104 0.000 1.073 700 L CA 1.083 55.898 54.840 -0.042 0.000 0.745 700 L CB -0.463 41.548 42.059 -0.079 0.000 0.894 700 L HN 0.367 nan 8.230 nan 0.000 0.432 701 L N -1.298 119.796 121.223 -0.216 0.000 2.141 701 L HA -0.137 3.908 4.340 -0.491 0.000 0.209 701 L C 2.606 179.311 176.870 -0.274 0.000 1.094 701 L CA 0.858 55.526 54.840 -0.286 0.000 0.763 701 L CB -0.458 41.319 42.059 -0.470 0.000 0.908 701 L HN 0.209 nan 8.230 nan 0.000 0.437 702 S N -0.743 114.830 115.700 -0.212 0.000 2.406 702 S HA -0.111 4.065 4.470 -0.491 0.000 0.228 702 S C 2.216 176.749 174.600 -0.112 0.000 1.020 702 S CA 1.109 59.209 58.200 -0.168 0.000 0.965 702 S CB 0.061 63.200 63.200 -0.102 0.000 0.798 702 S HN 0.313 nan 8.310 nan 0.000 0.488 703 S N 1.545 117.211 115.700 -0.056 0.000 2.387 703 S HA 0.137 4.313 4.470 -0.491 0.000 0.226 703 S C 1.761 176.282 174.600 -0.131 0.000 1.026 703 S CA 0.591 58.779 58.200 -0.019 0.000 0.972 703 S CB -0.288 62.971 63.200 0.099 0.000 0.814 703 S HN 0.354 nan 8.310 nan 0.000 0.477 704 L N 1.665 122.752 121.223 -0.226 0.000 2.046 704 L HA -0.151 3.894 4.340 -0.491 0.000 0.208 704 L C 2.214 178.940 176.870 -0.241 0.000 1.077 704 L CA 0.959 55.595 54.840 -0.339 0.000 0.747 704 L CB -0.601 41.172 42.059 -0.476 0.000 0.896 704 L HN 0.252 nan 8.230 nan 0.000 0.432 705 N N -0.213 118.342 118.700 -0.243 0.000 2.120 705 N HA -0.226 4.220 4.740 -0.491 0.000 0.188 705 N C 1.790 177.251 175.510 -0.080 0.000 1.024 705 N CA 1.249 54.171 53.050 -0.213 0.000 0.852 705 N CB -0.165 38.063 38.487 -0.431 0.000 1.003 705 N HN 0.291 nan 8.380 nan 0.000 0.424 706 E N 0.887 121.042 120.200 -0.076 0.000 2.072 706 E HA -0.095 3.960 4.350 -0.491 0.000 0.191 706 E C 1.876 178.484 176.600 0.013 0.000 0.985 706 E CA 0.575 56.966 56.400 -0.015 0.000 0.801 706 E CB -0.499 29.194 29.700 -0.012 0.000 0.750 706 E HN 0.220 nan 8.360 nan 0.000 0.452 707 L N 0.153 121.365 121.223 -0.018 0.000 2.046 707 L HA 0.021 4.067 4.340 -0.491 0.000 0.208 707 L C 2.190 179.098 176.870 0.063 0.000 1.077 707 L CA 2.436 57.276 54.840 0.001 0.000 0.747 707 L CB -1.095 40.925 42.059 -0.064 0.000 0.896 707 L HN 0.255 nan 8.230 nan 0.000 0.432 708 G N -1.121 107.722 108.800 0.071 0.000 2.440 708 G HA2 -0.362 3.303 3.960 -0.491 0.000 0.218 708 G HA3 -0.362 3.303 3.960 -0.491 0.000 0.218 708 G C 1.492 176.616 174.900 0.373 0.000 1.154 708 G CA 0.907 46.152 45.100 0.242 0.000 0.767 708 G HN 0.518 nan 8.290 nan 0.000 0.552 709 E N 0.370 120.703 120.200 0.222 0.000 2.077 709 E HA -0.078 3.977 4.350 -0.491 0.000 0.193 709 E C 2.633 179.312 176.600 0.133 0.000 0.989 709 E CA 0.934 57.422 56.400 0.146 0.000 0.800 709 E CB -0.124 29.627 29.700 0.086 0.000 0.746 709 E HN 0.426 nan 8.360 nan 0.000 0.452 710 R N -0.123 120.460 120.500 0.137 0.000 2.081 710 R HA -0.106 3.940 4.340 -0.491 0.000 0.235 710 R C 2.598 179.045 176.300 0.244 0.000 1.131 710 R CA 1.689 57.886 56.100 0.162 0.000 0.960 710 R CB -0.235 30.141 30.300 0.127 0.000 0.856 710 R HN 0.340 nan 8.270 nan 0.000 0.436 711 Q N 0.392 120.328 119.800 0.226 0.000 2.119 711 Q HA -0.128 3.917 4.340 -0.491 0.000 0.201 711 Q C 2.170 178.356 176.000 0.310 0.000 0.972 711 Q CA 0.863 56.814 55.803 0.247 0.000 0.847 711 Q CB -0.112 28.746 28.738 0.200 0.000 0.903 711 Q HN 0.181 nan 8.270 nan 0.000 0.433 712 L N 0.358 121.774 121.223 0.321 0.000 2.042 712 L HA -0.167 3.879 4.340 -0.491 0.000 0.210 712 L C 2.095 178.999 176.870 0.057 0.000 1.076 712 L CA 1.502 56.406 54.840 0.107 0.000 0.749 712 L CB -0.595 41.310 42.059 -0.257 0.000 0.893 712 L HN -0.046 nan 8.230 nan 0.000 0.432 713 V N -0.397 119.560 119.914 0.072 0.000 2.332 713 V HA -0.349 3.477 4.120 -0.491 0.000 0.248 713 V C 2.452 178.555 176.094 0.014 0.000 1.055 713 V CA 2.263 64.571 62.300 0.013 0.000 1.038 713 V CB -0.884 30.932 31.823 -0.011 0.000 0.651 713 V HN 0.599 nan 8.190 nan 0.000 0.450 714 H N -1.132 117.981 119.070 0.072 0.000 2.389 714 H HA -0.068 4.194 4.556 -0.490 0.000 0.299 714 H C 2.144 177.553 175.328 0.135 0.000 1.081 714 H CA 1.593 57.694 56.048 0.089 0.000 1.345 714 H CB -0.171 29.635 29.762 0.072 0.000 1.393 714 H HN 0.218 nan 8.280 nan 0.000 0.520 715 V N -0.147 119.923 119.914 0.260 0.000 2.407 715 V HA -0.226 3.599 4.120 -0.491 0.000 0.248 715 V C 2.270 178.524 176.094 0.267 0.000 1.055 715 V CA 1.415 63.886 62.300 0.285 0.000 1.049 715 V CB -0.445 31.546 31.823 0.280 0.000 0.662 715 V HN 0.268 nan 8.190 nan 0.000 0.455 716 V N -0.198 119.790 119.914 0.124 0.000 2.295 716 V HA -0.276 3.549 4.120 -0.491 0.000 0.246 716 V C 2.414 178.510 176.094 0.003 0.000 1.049 716 V CA 2.102 64.422 62.300 0.034 0.000 1.024 716 V CB -0.686 31.134 31.823 -0.004 0.000 0.648 716 V HN 0.532 nan 8.190 nan 0.000 0.447 717 K N -1.241 119.179 120.400 0.034 0.000 2.097 717 K HA -0.234 3.791 4.320 -0.491 0.000 0.205 717 K C 1.944 178.565 176.600 0.034 0.000 1.050 717 K CA 1.893 58.187 56.287 0.012 0.000 0.938 717 K CB -0.311 32.188 32.500 -0.002 0.000 0.718 717 K HN 0.646 nan 8.250 nan 0.000 0.442 718 W N 1.755 123.011 121.300 -0.073 0.000 2.354 718 W HA -0.207 4.159 4.660 -0.490 0.000 0.315 718 W C 2.181 178.585 176.519 -0.193 0.000 1.206 718 W CA 2.058 59.352 57.345 -0.085 0.000 1.290 718 W CB -0.526 28.910 29.460 -0.040 0.000 1.152 718 W HN 0.044 nan 8.180 nan 0.000 0.489 719 A N 0.819 123.378 122.820 -0.435 0.000 1.883 719 A HA -0.255 3.770 4.320 -0.491 0.000 0.217 719 A C 1.974 178.814 177.584 -1.239 0.000 1.186 719 A CA 2.214 53.606 52.037 -1.075 0.000 0.624 719 A CB -0.904 17.648 19.000 -0.747 0.000 0.822 719 A HN 0.415 nan 8.150 nan 0.000 0.444 720 K N -0.605 119.374 120.400 -0.700 0.000 2.360 720 K HA 0.013 4.038 4.320 -0.491 0.000 0.201 720 K C 1.653 178.147 176.600 -0.177 0.000 1.046 720 K CA 0.820 56.903 56.287 -0.340 0.000 0.945 720 K CB -0.184 32.273 32.500 -0.072 0.000 0.750 720 K HN 0.469 nan 8.250 nan 0.000 0.464 721 A N 0.620 123.283 122.820 -0.261 0.000 2.308 721 A HA 0.166 4.191 4.320 -0.491 0.000 0.217 721 A C 0.583 178.053 177.584 -0.191 0.000 1.216 721 A CA -0.203 51.737 52.037 -0.161 0.000 0.864 721 A CB 0.065 18.993 19.000 -0.120 0.000 0.902 721 A HN 0.083 nan 8.150 nan 0.000 0.499 722 L N 1.069 122.102 121.223 -0.317 0.000 2.426 722 L HA 0.206 4.251 4.340 -0.491 0.000 0.271 722 L C -2.208 174.720 176.870 0.097 0.000 1.169 722 L CA -1.841 52.891 54.840 -0.180 0.000 0.836 722 L CB 0.499 42.381 42.059 -0.295 0.000 1.112 722 L HN 0.044 nan 8.230 nan 0.000 0.465 723 P HA 0.020 nan 4.420 nan 0.000 0.263 723 P C 0.672 178.128 177.300 0.261 0.000 1.195 723 P CA 0.776 63.992 63.100 0.193 0.000 0.762 723 P CB 0.652 32.483 31.700 0.217 0.000 0.799 724 G N 2.763 111.655 108.800 0.154 0.000 2.179 724 G HA2 -0.384 3.281 3.960 -0.491 0.000 0.260 724 G HA3 -0.384 3.281 3.960 -0.491 0.000 0.260 724 G C 0.868 175.847 174.900 0.132 0.000 0.977 724 G CA 0.149 45.313 45.100 0.106 0.000 0.641 724 G HN 0.474 nan 8.290 nan 0.000 0.533 725 F N 1.515 121.502 119.950 0.061 0.000 2.161 725 F HA 0.022 4.254 4.527 -0.491 0.000 0.300 725 F C 2.589 178.406 175.800 0.028 0.000 1.089 725 F CA 2.111 60.151 58.000 0.067 0.000 1.282 725 F CB -0.091 38.931 39.000 0.037 0.000 1.010 725 F HN 0.236 nan 8.300 nan 0.000 0.485 726 R N 0.021 120.546 120.500 0.042 0.000 2.339 726 R HA -0.062 3.983 4.340 -0.491 0.000 0.199 726 R C 1.485 177.688 176.300 -0.161 0.000 1.018 726 R CA 0.848 56.908 56.100 -0.066 0.000 1.036 726 R CB -0.684 29.610 30.300 -0.010 0.000 0.899 726 R HN 0.507 nan 8.270 nan 0.000 0.473 727 N N 0.283 118.872 118.700 -0.185 0.000 2.331 727 N HA -0.016 4.429 4.740 -0.491 0.000 0.180 727 N C 0.060 175.394 175.510 -0.293 0.000 1.019 727 N CA 0.149 53.013 53.050 -0.310 0.000 0.881 727 N CB 0.151 38.470 38.487 -0.279 0.000 0.972 727 N HN 0.061 nan 8.380 nan 0.000 0.435 728 L N 1.291 122.398 121.223 -0.193 0.000 2.417 728 L HA 0.067 4.112 4.340 -0.491 0.000 0.268 728 L C 0.976 177.851 176.870 0.007 0.000 1.158 728 L CA -0.459 54.357 54.840 -0.041 0.000 0.819 728 L CB 0.326 42.275 42.059 -0.184 0.000 1.112 728 L HN 0.324 nan 8.230 nan 0.000 0.458 729 H N 1.536 120.661 119.070 0.091 0.000 2.972 729 H HA -0.071 4.190 4.556 -0.491 0.000 0.343 729 H C 0.903 176.225 175.328 -0.009 0.000 1.054 729 H CA 0.498 56.584 56.048 0.064 0.000 1.412 729 H CB 1.444 31.259 29.762 0.088 0.000 1.385 729 H HN 0.488 nan 8.280 nan 0.000 0.600 730 V N 4.471 124.353 119.914 -0.053 0.000 2.324 730 V HA -0.264 3.561 4.120 -0.491 0.000 0.250 730 V C 1.349 177.550 176.094 0.179 0.000 1.060 730 V CA 2.608 64.942 62.300 0.057 0.000 1.042 730 V CB -0.156 31.659 31.823 -0.015 0.000 0.650 730 V HN 0.758 nan 8.190 nan 0.000 0.450 731 D N -0.805 119.823 120.400 0.380 0.000 2.355 731 D HA -0.033 4.313 4.640 -0.491 0.000 0.218 731 D C 1.482 177.818 176.300 0.059 0.000 1.004 731 D CA 0.600 54.687 54.000 0.144 0.000 0.880 731 D CB 0.048 40.893 40.800 0.075 0.000 0.911 731 D HN 0.531 nan 8.370 nan 0.000 0.528 732 D N 0.499 120.956 120.400 0.096 0.000 2.216 732 D HA -0.031 4.314 4.640 -0.491 0.000 0.208 732 D C 2.046 178.381 176.300 0.059 0.000 0.960 732 D CA 0.429 54.466 54.000 0.061 0.000 0.861 732 D CB 0.062 40.924 40.800 0.103 0.000 0.985 732 D HN 0.230 nan 8.370 nan 0.000 0.493 733 Q N -0.100 119.708 119.800 0.015 0.000 2.077 733 Q HA -0.178 3.868 4.340 -0.491 0.000 0.206 733 Q C 2.001 178.120 176.000 0.199 0.000 0.989 733 Q CA 1.299 57.111 55.803 0.014 0.000 0.853 733 Q CB -0.128 28.584 28.738 -0.043 0.000 0.907 733 Q HN 0.153 nan 8.270 nan 0.000 0.418 734 M N 0.163 119.820 119.600 0.095 0.000 2.254 734 M HA -0.013 4.173 4.480 -0.491 0.000 0.265 734 M C 1.901 178.159 176.300 -0.071 0.000 1.066 734 M CA 1.343 56.666 55.300 0.038 0.000 1.123 734 M CB -0.357 32.244 32.600 0.001 0.000 1.388 734 M HN 0.195 nan 8.290 nan 0.000 0.425 735 A N -0.549 122.196 122.820 -0.125 0.000 1.877 735 A HA -0.133 3.892 4.320 -0.491 0.000 0.216 735 A C 2.152 179.468 177.584 -0.446 0.000 1.186 735 A CA 2.335 54.133 52.037 -0.399 0.000 0.620 735 A CB -1.628 17.219 19.000 -0.254 0.000 0.822 735 A HN 0.546 nan 8.150 nan 0.000 0.443 736 V N -1.739 118.150 119.914 -0.042 0.000 2.515 736 V HA -0.191 3.635 4.120 -0.491 0.000 0.250 736 V C 2.193 178.358 176.094 0.120 0.000 1.058 736 V CA 1.958 64.344 62.300 0.144 0.000 1.064 736 V CB -0.860 31.173 31.823 0.351 0.000 0.675 736 V HN 0.478 nan 8.190 nan 0.000 0.461 737 I N 0.209 120.840 120.570 0.103 0.000 2.202 737 I HA -0.236 3.639 4.170 -0.491 0.000 0.242 737 I C 2.999 179.166 176.117 0.084 0.000 1.091 737 I CA 2.062 63.423 61.300 0.102 0.000 1.368 737 I CB -0.397 37.652 38.000 0.082 0.000 1.058 737 I HN 0.339 nan 8.210 nan 0.000 0.410 738 Q N -0.353 119.415 119.800 -0.054 0.000 2.124 738 Q HA -0.207 3.838 4.340 -0.491 0.000 0.202 738 Q C 2.152 178.249 176.000 0.162 0.000 0.977 738 Q CA 1.573 57.351 55.803 -0.041 0.000 0.850 738 Q CB -0.122 28.495 28.738 -0.201 0.000 0.901 738 Q HN 0.483 nan 8.270 nan 0.000 0.429 739 Y N 0.049 120.448 120.300 0.165 0.000 2.314 739 Y HA -0.107 4.148 4.550 -0.491 0.000 0.293 739 Y C 2.619 178.654 175.900 0.225 0.000 1.129 739 Y CA 1.101 59.296 58.100 0.158 0.000 1.201 739 Y CB -0.554 37.956 38.460 0.083 0.000 0.999 739 Y HN 0.150 nan 8.280 nan 0.000 0.541 740 S N -1.837 114.073 115.700 0.351 0.000 2.501 740 S HA -0.118 4.058 4.470 -0.491 0.000 0.220 740 S C 1.708 176.486 174.600 0.296 0.000 0.997 740 S CA 0.112 58.473 58.200 0.269 0.000 0.919 740 S CB -0.940 62.363 63.200 0.171 0.000 0.778 740 S HN 0.562 nan 8.310 nan 0.000 0.523 741 W N 2.611 123.997 121.300 0.142 0.000 2.290 741 W HA -0.316 4.051 4.660 -0.488 0.000 0.323 741 W C 1.975 178.559 176.519 0.108 0.000 1.260 741 W CA 2.129 59.545 57.345 0.119 0.000 1.266 741 W CB -0.753 28.782 29.460 0.125 0.000 1.149 741 W HN 0.363 nan 8.180 nan 0.000 0.482 742 M N 1.310 120.901 119.600 -0.015 0.000 2.065 742 M HA 0.014 4.200 4.480 -0.491 0.000 0.259 742 M C 2.319 178.499 176.300 -0.199 0.000 1.069 742 M CA 2.802 57.883 55.300 -0.365 0.000 1.110 742 M CB -1.438 30.927 32.600 -0.392 0.000 1.328 742 M HN 0.101 nan 8.290 nan 0.000 0.405 743 G N -0.159 108.603 108.800 -0.063 0.000 2.440 743 G HA2 -0.185 3.481 3.960 -0.491 0.000 0.218 743 G HA3 -0.185 3.481 3.960 -0.491 0.000 0.218 743 G C 1.527 176.449 174.900 0.037 0.000 1.154 743 G CA 1.173 46.265 45.100 -0.014 0.000 0.767 743 G HN 0.504 nan 8.290 nan 0.000 0.552 744 L N -0.183 121.062 121.223 0.037 0.000 2.083 744 L HA -0.060 3.985 4.340 -0.491 0.000 0.209 744 L C 3.119 180.017 176.870 0.046 0.000 1.083 744 L CA 0.978 55.841 54.840 0.039 0.000 0.752 744 L CB -0.291 41.783 42.059 0.026 0.000 0.899 744 L HN 0.243 nan 8.230 nan 0.000 0.433 745 M N -1.220 118.366 119.600 -0.023 0.000 2.132 745 M HA -0.171 4.014 4.480 -0.491 0.000 0.263 745 M C 2.338 178.647 176.300 0.016 0.000 1.065 745 M CA 1.346 56.621 55.300 -0.042 0.000 1.122 745 M CB -0.362 32.122 32.600 -0.194 0.000 1.365 745 M HN 0.085 nan 8.290 nan 0.000 0.411 746 V N -0.031 119.890 119.914 0.013 0.000 2.295 746 V HA -0.267 3.558 4.120 -0.491 0.000 0.246 746 V C 2.152 178.346 176.094 0.166 0.000 1.049 746 V CA 1.853 64.183 62.300 0.052 0.000 1.024 746 V CB -0.758 31.083 31.823 0.031 0.000 0.648 746 V HN 0.316 nan 8.190 nan 0.000 0.447 747 F N 1.306 121.309 119.950 0.089 0.000 2.102 747 F HA -0.151 4.080 4.527 -0.493 0.000 0.298 747 F C 2.294 178.309 175.800 0.358 0.000 1.105 747 F CA 1.488 59.633 58.000 0.243 0.000 1.239 747 F CB -0.576 38.537 39.000 0.188 0.000 0.991 747 F HN 0.078 nan 8.300 nan 0.000 0.474 748 A N 0.094 123.106 122.820 0.321 0.000 1.930 748 A HA -0.174 3.852 4.320 -0.491 0.000 0.217 748 A C 2.311 179.937 177.584 0.070 0.000 1.175 748 A CA 1.545 53.737 52.037 0.257 0.000 0.627 748 A CB -0.798 18.307 19.000 0.176 0.000 0.815 748 A HN 0.477 nan 8.150 nan 0.000 0.443 749 M N 0.185 119.809 119.600 0.040 0.000 2.175 749 M HA -0.102 4.083 4.480 -0.491 0.000 0.264 749 M C 2.033 178.273 176.300 -0.100 0.000 1.063 749 M CA 1.894 57.163 55.300 -0.051 0.000 1.119 749 M CB -1.191 31.355 32.600 -0.090 0.000 1.377 749 M HN 0.393 nan 8.290 nan 0.000 0.415 750 G N -0.334 108.458 108.800 -0.014 0.000 2.422 750 G HA2 -0.282 3.383 3.960 -0.491 0.000 0.218 750 G HA3 -0.282 3.383 3.960 -0.491 0.000 0.218 750 G C 1.456 176.345 174.900 -0.018 0.000 1.146 750 G CA 0.589 45.726 45.100 0.061 0.000 0.769 750 G HN 0.710 nan 8.290 nan 0.000 0.547 751 W N 1.509 122.466 121.300 -0.573 0.000 2.379 751 W HA -0.027 4.336 4.660 -0.496 0.000 0.307 751 W C 2.543 178.668 176.519 -0.657 0.000 1.200 751 W CA 0.956 57.619 57.345 -1.137 0.000 1.297 751 W CB -0.072 28.261 29.460 -1.878 0.000 1.140 751 W HN 0.155 nan 8.180 nan 0.000 0.507 752 R N 0.298 120.525 120.500 -0.454 0.000 2.105 752 R HA -0.143 3.902 4.340 -0.491 0.000 0.239 752 R C 2.412 178.377 176.300 -0.559 0.000 1.135 752 R CA 1.994 57.794 56.100 -0.500 0.000 0.967 752 R CB -0.692 29.480 30.300 -0.214 0.000 0.861 752 R HN 0.072 nan 8.270 nan 0.000 0.442 753 S N 0.675 116.164 115.700 -0.352 0.000 2.383 753 S HA -0.139 4.036 4.470 -0.491 0.000 0.227 753 S C 1.470 175.873 174.600 -0.329 0.000 1.026 753 S CA 1.078 59.111 58.200 -0.278 0.000 0.981 753 S CB -0.307 62.779 63.200 -0.189 0.000 0.818 753 S HN 0.284 nan 8.310 nan 0.000 0.472 754 F N 3.197 122.841 119.950 -0.510 0.000 2.051 754 F HA -0.172 4.063 4.527 -0.487 0.000 0.296 754 F C 2.731 178.140 175.800 -0.651 0.000 1.122 754 F CA 2.020 59.693 58.000 -0.546 0.000 1.201 754 F CB -1.346 37.290 39.000 -0.607 0.000 0.978 754 F HN 0.302 nan 8.300 nan 0.000 0.472 755 T N -1.267 112.566 114.554 -1.202 0.000 2.867 755 T HA -0.134 3.921 4.350 -0.491 0.000 0.268 755 T C 1.661 175.872 174.700 -0.815 0.000 1.057 755 T CA 1.569 62.959 62.100 -1.183 0.000 1.136 755 T CB -0.553 67.642 68.868 -1.121 0.000 0.874 755 T HN 0.273 nan 8.240 nan 0.000 0.466 756 N N 1.493 119.743 118.700 -0.749 0.000 2.305 756 N HA 0.079 4.524 4.740 -0.491 0.000 0.179 756 N C 1.474 176.720 175.510 -0.440 0.000 1.019 756 N CA 1.391 54.053 53.050 -0.647 0.000 0.869 756 N CB 0.165 38.019 38.487 -1.055 0.000 1.000 756 N HN 0.589 nan 8.380 nan 0.000 0.431 757 V N -2.495 117.190 119.914 -0.382 0.000 3.017 757 V HA 0.346 4.171 4.120 -0.491 0.000 0.354 757 V C 0.279 176.241 176.094 -0.220 0.000 1.389 757 V CA -0.615 61.547 62.300 -0.230 0.000 1.163 757 V CB -0.788 30.969 31.823 -0.110 0.000 1.178 757 V HN 0.331 nan 8.190 nan 0.000 0.547 758 N N 1.806 120.316 118.700 -0.316 0.000 2.710 758 N HA -0.313 4.133 4.740 -0.491 0.000 0.249 758 N C 0.618 176.050 175.510 -0.130 0.000 1.059 758 N CA 0.681 53.583 53.050 -0.247 0.000 0.720 758 N CB -0.714 37.663 38.487 -0.184 0.000 0.983 758 N HN 0.883 nan 8.380 nan 0.000 0.544 759 S N -2.664 112.954 115.700 -0.136 0.000 3.261 759 S HA -0.242 3.933 4.470 -0.491 0.000 0.287 759 S C 1.091 175.622 174.600 -0.115 0.000 1.281 759 S CA 1.261 59.386 58.200 -0.124 0.000 1.053 759 S CB -0.869 62.240 63.200 -0.151 0.000 1.251 759 S HN 0.649 nan 8.310 nan 0.000 0.659 760 R N -0.403 120.041 120.500 -0.094 0.000 2.148 760 R HA 0.225 4.271 4.340 -0.491 0.000 0.223 760 R C 0.894 177.169 176.300 -0.043 0.000 1.088 760 R CA 0.989 57.054 56.100 -0.059 0.000 0.985 760 R CB -0.012 30.261 30.300 -0.045 0.000 0.880 760 R HN 0.478 nan 8.270 nan 0.000 0.451 761 M N -0.262 119.309 119.600 -0.049 0.000 2.667 761 M HA 0.355 4.540 4.480 -0.491 0.000 0.286 761 M C -1.242 175.007 176.300 -0.084 0.000 1.270 761 M CA -0.835 54.449 55.300 -0.027 0.000 0.826 761 M CB 2.698 35.312 32.600 0.023 0.000 1.743 761 M HN -0.156 nan 8.290 nan 0.000 0.460 762 L N 1.471 122.616 121.223 -0.131 0.000 2.255 762 L HA 0.298 4.343 4.340 -0.491 0.000 0.289 762 L C -1.129 175.508 176.870 -0.387 0.000 1.046 762 L CA -0.365 54.237 54.840 -0.398 0.000 0.816 762 L CB 0.338 41.957 42.059 -0.734 0.000 1.197 762 L HN 0.593 nan 8.230 nan 0.000 0.427 763 Y N 3.700 123.749 120.300 -0.419 0.000 2.667 763 Y HA 0.135 4.390 4.550 -0.491 0.000 0.340 763 Y C 0.877 176.621 175.900 -0.260 0.000 1.303 763 Y CA -0.002 57.941 58.100 -0.262 0.000 1.769 763 Y CB -0.172 38.156 38.460 -0.220 0.000 1.804 763 Y HN 0.505 nan 8.280 nan 0.000 0.451 764 F N 1.986 121.825 119.950 -0.186 0.000 2.134 764 F HA -0.007 4.227 4.527 -0.487 0.000 0.299 764 F C 1.477 177.164 175.800 -0.188 0.000 1.097 764 F CA 1.023 58.900 58.000 -0.205 0.000 1.264 764 F CB 0.005 38.816 39.000 -0.315 0.000 1.001 764 F HN 0.402 nan 8.300 nan 0.000 0.479 765 A N -1.744 120.992 122.820 -0.139 0.000 2.610 765 A HA 0.469 4.495 4.320 -0.491 0.000 0.291 765 A C -2.155 175.096 177.584 -0.554 0.000 1.086 765 A CA -1.062 50.848 52.037 -0.212 0.000 0.677 765 A CB 0.295 19.247 19.000 -0.079 0.000 1.278 765 A HN -0.175 nan 8.150 nan 0.000 0.414 766 P HA -0.120 nan 4.420 nan 0.000 0.218 766 P C 0.331 177.493 177.300 -0.230 0.000 1.148 766 P CA 1.923 64.826 63.100 -0.329 0.000 0.822 766 P CB 0.098 31.780 31.700 -0.031 0.000 0.784 767 D N -1.872 118.446 120.400 -0.136 0.000 2.424 767 D HA 0.124 4.469 4.640 -0.491 0.000 0.220 767 D C 0.025 176.319 176.300 -0.011 0.000 1.150 767 D CA -0.182 53.793 54.000 -0.041 0.000 0.831 767 D CB -0.270 40.537 40.800 0.012 0.000 0.981 767 D HN 0.078 nan 8.370 nan 0.000 0.500 768 L N 0.885 122.057 121.223 -0.084 0.000 2.440 768 L HA 0.296 4.342 4.340 -0.491 0.000 0.261 768 L C -1.697 175.209 176.870 0.059 0.000 1.382 768 L CA -0.637 54.196 54.840 -0.012 0.000 0.871 768 L CB 1.504 43.539 42.059 -0.039 0.000 1.052 768 L HN -0.196 nan 8.230 nan 0.000 0.509 769 V N 3.423 123.368 119.914 0.052 0.000 2.370 769 V HA 0.434 4.259 4.120 -0.491 0.000 0.283 769 V C -0.263 176.011 176.094 0.299 0.000 1.023 769 V CA -0.362 61.982 62.300 0.073 0.000 0.857 769 V CB 1.352 33.148 31.823 -0.044 0.000 0.985 769 V HN 0.324 nan 8.190 nan 0.000 0.443 770 F N 5.475 125.450 119.950 0.041 0.000 2.390 770 F HA 0.401 4.633 4.527 -0.493 0.000 0.361 770 F C 0.753 176.568 175.800 0.026 0.000 1.124 770 F CA -1.192 56.849 58.000 0.070 0.000 1.149 770 F CB 0.725 39.828 39.000 0.171 0.000 1.160 770 F HN 0.685 nan 8.300 nan 0.000 0.501 771 N N 1.824 120.600 118.700 0.126 0.000 2.476 771 N HA 0.138 4.584 4.740 -0.491 0.000 0.287 771 N C 0.745 176.322 175.510 0.112 0.000 1.262 771 N CA -0.509 52.601 53.050 0.100 0.000 0.980 771 N CB 0.363 38.902 38.487 0.088 0.000 1.163 771 N HN 0.418 nan 8.380 nan 0.000 0.592 772 E N -1.206 119.074 120.200 0.133 0.000 2.153 772 E HA -0.220 3.835 4.350 -0.491 0.000 0.194 772 E C 1.143 177.889 176.600 0.242 0.000 0.988 772 E CA 1.041 57.559 56.400 0.197 0.000 0.811 772 E CB -0.373 29.459 29.700 0.220 0.000 0.746 772 E HN 0.623 nan 8.360 nan 0.000 0.466 773 Y N 1.871 122.214 120.300 0.072 0.000 2.145 773 Y HA -0.161 4.094 4.550 -0.492 0.000 0.286 773 Y C 2.284 178.207 175.900 0.038 0.000 1.145 773 Y CA 1.606 59.737 58.100 0.053 0.000 1.148 773 Y CB -0.086 38.375 38.460 0.002 0.000 0.981 773 Y HN -0.136 nan 8.280 nan 0.000 0.507 774 R N -0.640 119.774 120.500 -0.143 0.000 2.096 774 R HA -0.174 3.872 4.340 -0.491 0.000 0.235 774 R C 2.322 178.394 176.300 -0.380 0.000 1.127 774 R CA 1.816 57.610 56.100 -0.511 0.000 0.968 774 R CB -0.352 29.388 30.300 -0.932 0.000 0.861 774 R HN 0.419 nan 8.270 nan 0.000 0.440 775 M N -0.658 118.933 119.600 -0.014 0.000 2.108 775 M HA -0.219 3.966 4.480 -0.491 0.000 0.261 775 M C 2.422 178.897 176.300 0.290 0.000 1.066 775 M CA 1.529 56.950 55.300 0.200 0.000 1.107 775 M CB -0.457 32.163 32.600 0.033 0.000 1.356 775 M HN 0.282 nan 8.290 nan 0.000 0.406 776 H N 0.648 119.832 119.070 0.191 0.000 2.333 776 H HA -0.055 4.206 4.556 -0.492 0.000 0.302 776 H C 1.680 176.979 175.328 -0.049 0.000 1.075 776 H CA 1.212 57.324 56.048 0.106 0.000 1.348 776 H CB 0.221 29.975 29.762 -0.013 0.000 1.393 776 H HN 0.111 nan 8.280 nan 0.000 0.509 777 K N 0.954 121.274 120.400 -0.132 0.000 2.283 777 K HA -0.059 3.967 4.320 -0.491 0.000 0.202 777 K C 2.198 178.812 176.600 0.023 0.000 1.048 777 K CA 0.983 57.178 56.287 -0.154 0.000 0.948 777 K CB -0.181 32.130 32.500 -0.316 0.000 0.742 777 K HN 0.421 nan 8.250 nan 0.000 0.458 778 S N 0.294 116.019 115.700 0.042 0.000 2.522 778 S HA -0.013 4.162 4.470 -0.491 0.000 0.227 778 S C 0.563 175.395 174.600 0.386 0.000 0.986 778 S CA -0.031 58.297 58.200 0.212 0.000 0.929 778 S CB -0.195 63.158 63.200 0.254 0.000 0.769 778 S HN 0.290 nan 8.310 nan 0.000 0.529 779 R N -0.959 119.666 120.500 0.209 0.000 3.770 779 R HA -0.143 3.903 4.340 -0.491 0.000 0.305 779 R C 0.199 176.654 176.300 0.260 0.000 1.184 779 R CA 1.221 57.427 56.100 0.177 0.000 0.823 779 R CB -2.426 27.992 30.300 0.198 0.000 1.285 779 R HN 0.565 nan 8.270 nan 0.000 0.499 780 M N -0.575 119.106 119.600 0.136 0.000 2.692 780 M HA 0.155 4.340 4.480 -0.491 0.000 0.372 780 M C 1.017 177.329 176.300 0.019 0.000 1.192 780 M CA -0.272 54.962 55.300 -0.110 0.000 0.928 780 M CB 0.290 32.716 32.600 -0.290 0.000 1.366 780 M HN 0.266 nan 8.290 nan 0.000 0.517 781 Y N 0.530 120.837 120.300 0.012 0.000 2.053 781 Y HA -0.374 3.880 4.550 -0.492 0.000 0.277 781 Y C 2.531 178.450 175.900 0.032 0.000 1.159 781 Y CA 2.831 60.957 58.100 0.043 0.000 1.125 781 Y CB -0.079 38.416 38.460 0.059 0.000 0.969 781 Y HN 0.525 nan 8.280 nan 0.000 0.492 782 S N -0.576 115.280 115.700 0.260 0.000 2.382 782 S HA -0.275 3.901 4.470 -0.491 0.000 0.228 782 S C 1.707 176.326 174.600 0.031 0.000 1.027 782 S CA 1.524 59.822 58.200 0.162 0.000 0.991 782 S CB -0.580 62.708 63.200 0.146 0.000 0.823 782 S HN 0.539 nan 8.310 nan 0.000 0.469 783 Q N 0.605 120.388 119.800 -0.028 0.000 2.119 783 Q HA 0.118 4.164 4.340 -0.491 0.000 0.201 783 Q C 2.465 178.410 176.000 -0.092 0.000 0.972 783 Q CA 1.553 57.307 55.803 -0.082 0.000 0.847 783 Q CB -1.013 27.605 28.738 -0.199 0.000 0.903 783 Q HN 0.688 nan 8.270 nan 0.000 0.433 784 C N -0.722 118.508 119.300 -0.115 0.000 2.440 784 C HA -0.054 4.112 4.460 -0.491 0.000 0.278 784 C C 2.554 177.448 174.990 -0.160 0.000 1.295 784 C CA 0.277 59.218 59.018 -0.130 0.000 1.738 784 C CB -0.793 26.875 27.740 -0.121 0.000 1.987 784 C HN 0.323 nan 8.230 nan 0.000 0.492 785 V N 1.136 120.939 119.914 -0.185 0.000 2.287 785 V HA -0.250 3.576 4.120 -0.491 0.000 0.248 785 V C 2.656 178.736 176.094 -0.023 0.000 1.053 785 V CA 1.906 64.140 62.300 -0.110 0.000 1.027 785 V CB -0.601 31.202 31.823 -0.033 0.000 0.646 785 V HN 0.517 nan 8.190 nan 0.000 0.447 786 R N -0.824 119.667 120.500 -0.016 0.000 2.096 786 R HA -0.112 3.933 4.340 -0.491 0.000 0.235 786 R C 2.271 178.584 176.300 0.022 0.000 1.127 786 R CA 1.588 57.697 56.100 0.015 0.000 0.968 786 R CB -0.383 29.919 30.300 0.003 0.000 0.861 786 R HN 0.466 nan 8.270 nan 0.000 0.440 787 M N -0.301 119.280 119.600 -0.031 0.000 2.200 787 M HA -0.114 4.071 4.480 -0.491 0.000 0.265 787 M C 2.457 178.712 176.300 -0.076 0.000 1.066 787 M CA 1.391 56.658 55.300 -0.054 0.000 1.127 787 M CB -0.233 32.307 32.600 -0.100 0.000 1.379 787 M HN 0.054 nan 8.290 nan 0.000 0.420 788 R N -0.608 119.839 120.500 -0.089 0.000 2.092 788 R HA -0.207 3.839 4.340 -0.491 0.000 0.231 788 R C 2.103 178.343 176.300 -0.100 0.000 1.119 788 R CA 1.792 57.826 56.100 -0.110 0.000 0.970 788 R CB -0.298 29.939 30.300 -0.105 0.000 0.864 788 R HN 0.378 nan 8.270 nan 0.000 0.440 789 H N 0.262 119.269 119.070 -0.105 0.000 2.319 789 H HA -0.168 4.081 4.556 -0.513 0.000 0.299 789 H C 1.859 177.096 175.328 -0.151 0.000 1.092 789 H CA 1.996 57.992 56.048 -0.087 0.000 1.302 789 H CB -0.172 29.596 29.762 0.010 0.000 1.373 789 H HN 0.223 nan 8.280 nan 0.000 0.497 790 L N -0.283 120.904 121.223 -0.060 0.000 2.012 790 L HA -0.177 3.868 4.340 -0.491 0.000 0.210 790 L C 2.563 179.229 176.870 -0.339 0.000 1.073 790 L CA 2.240 56.976 54.840 -0.172 0.000 0.748 790 L CB -1.391 40.634 42.059 -0.056 0.000 0.891 790 L HN 0.344 nan 8.230 nan 0.000 0.431 791 S N -1.086 114.495 115.700 -0.198 0.000 2.370 791 S HA -0.281 3.894 4.470 -0.491 0.000 0.226 791 S C 1.970 176.386 174.600 -0.306 0.000 1.033 791 S CA 1.759 59.901 58.200 -0.096 0.000 1.011 791 S CB -0.296 62.846 63.200 -0.096 0.000 0.852 791 S HN 0.721 nan 8.310 nan 0.000 0.457 792 Q N 0.039 119.499 119.800 -0.566 0.000 2.226 792 Q HA -0.074 3.971 4.340 -0.491 0.000 0.204 792 Q C 2.143 177.414 176.000 -1.215 0.000 0.975 792 Q CA 1.167 56.351 55.803 -1.032 0.000 0.866 792 Q CB -0.111 27.722 28.738 -1.508 0.000 0.915 792 Q HN 0.547 nan 8.270 nan 0.000 0.440 793 E N 0.145 119.856 120.200 -0.814 0.000 2.153 793 E HA -0.154 3.901 4.350 -0.491 0.000 0.194 793 E C 1.671 177.999 176.600 -0.453 0.000 0.988 793 E CA 0.873 57.019 56.400 -0.424 0.000 0.811 793 E CB -0.119 29.384 29.700 -0.329 0.000 0.746 793 E HN 0.360 nan 8.360 nan 0.000 0.466 794 F N 0.717 120.354 119.950 -0.522 0.000 2.216 794 F HA -0.087 4.149 4.527 -0.485 0.000 0.300 794 F C 2.453 177.623 175.800 -1.050 0.000 1.085 794 F CA 1.284 58.880 58.000 -0.673 0.000 1.326 794 F CB -0.826 37.693 39.000 -0.802 0.000 1.027 794 F HN 0.073 nan 8.300 nan 0.000 0.497 795 G N -0.990 107.216 108.800 -0.989 0.000 2.395 795 G HA2 -0.179 3.487 3.960 -0.491 0.000 0.214 795 G HA3 -0.179 3.487 3.960 -0.491 0.000 0.214 795 G C 1.416 176.243 174.900 -0.122 0.000 1.177 795 G CA 0.354 45.110 45.100 -0.573 0.000 0.794 795 G HN 0.237 nan 8.290 nan 0.000 0.532 796 W N 0.904 122.108 121.300 -0.160 0.000 2.342 796 W HA 0.096 4.767 4.660 0.017 0.000 0.297 796 W C 2.253 178.730 176.519 -0.069 0.000 1.213 796 W CA 0.457 57.745 57.345 -0.095 0.000 1.251 796 W CB -0.901 28.490 29.460 -0.114 0.000 1.136 796 W HN 0.148 nan 8.180 nan 0.000 0.526 797 L N 0.019 121.324 121.223 0.136 0.000 2.592 797 L HA 0.059 4.105 4.340 -0.491 0.000 0.227 797 L C 0.733 177.657 176.870 0.089 0.000 1.127 797 L CA 0.327 55.223 54.840 0.093 0.000 0.884 797 L CB -0.748 41.345 42.059 0.057 0.000 1.065 797 L HN -0.026 nan 8.230 nan 0.000 0.457 798 Q N 0.953 120.796 119.800 0.072 0.000 2.460 798 Q HA -0.192 3.853 4.340 -0.491 0.000 0.311 798 Q C -0.313 175.782 176.000 0.158 0.000 1.396 798 Q CA 0.244 56.115 55.803 0.113 0.000 0.838 798 Q CB -1.293 27.518 28.738 0.121 0.000 1.140 798 Q HN 0.297 nan 8.270 nan 0.000 0.415 799 I N 1.613 122.293 120.570 0.183 0.000 2.618 799 I HA 0.009 3.884 4.170 -0.491 0.000 0.284 799 I C 1.681 178.016 176.117 0.363 0.000 1.146 799 I CA 0.834 62.309 61.300 0.292 0.000 1.425 799 I CB 0.353 38.639 38.000 0.476 0.000 1.383 799 I HN 0.267 nan 8.210 nan 0.000 0.562 800 T N 4.520 119.232 114.554 0.263 0.000 2.882 800 T HA 0.291 4.346 4.350 -0.491 0.000 0.287 800 T C -1.796 173.025 174.700 0.201 0.000 1.014 800 T CA -1.577 60.677 62.100 0.256 0.000 1.049 800 T CB 1.362 70.334 68.868 0.173 0.000 1.001 800 T HN 0.321 nan 8.240 nan 0.000 0.525 801 P HA -0.077 nan 4.420 nan 0.000 0.218 801 P C 1.416 178.733 177.300 0.029 0.000 1.148 801 P CA 0.979 64.134 63.100 0.092 0.000 0.822 801 P CB 0.055 31.901 31.700 0.243 0.000 0.784 802 Q N -0.441 119.408 119.800 0.081 0.000 2.123 802 Q HA -0.108 3.937 4.340 -0.491 0.000 0.199 802 Q C 2.027 178.075 176.000 0.080 0.000 0.966 802 Q CA 1.320 57.170 55.803 0.078 0.000 0.845 802 Q CB -0.772 28.024 28.738 0.097 0.000 0.907 802 Q HN 0.390 nan 8.270 nan 0.000 0.439 803 E N -0.389 119.869 120.200 0.096 0.000 2.106 803 E HA -0.162 3.893 4.350 -0.491 0.000 0.192 803 E C 1.529 178.188 176.600 0.099 0.000 0.984 803 E CA 0.821 57.293 56.400 0.120 0.000 0.806 803 E CB -0.176 29.614 29.700 0.151 0.000 0.750 803 E HN 0.325 nan 8.360 nan 0.000 0.458 804 F N 1.538 121.376 119.950 -0.187 0.000 2.102 804 F HA -0.177 4.055 4.527 -0.492 0.000 0.298 804 F C 1.820 177.546 175.800 -0.123 0.000 1.105 804 F CA 1.299 59.095 58.000 -0.340 0.000 1.239 804 F CB -0.276 37.904 39.000 -1.367 0.000 0.991 804 F HN -0.096 nan 8.300 nan 0.000 0.474 805 L N -0.450 120.538 121.223 -0.391 0.000 2.012 805 L HA -0.310 3.735 4.340 -0.491 0.000 0.210 805 L C 2.686 179.496 176.870 -0.100 0.000 1.073 805 L CA 1.610 56.258 54.840 -0.320 0.000 0.748 805 L CB -1.165 40.847 42.059 -0.078 0.000 0.891 805 L HN 0.317 nan 8.230 nan 0.000 0.431 806 C N -0.639 118.693 119.300 0.053 0.000 2.446 806 C HA -0.162 4.003 4.460 -0.491 0.000 0.277 806 C C 2.915 178.009 174.990 0.173 0.000 1.275 806 C CA 0.666 59.823 59.018 0.231 0.000 1.727 806 C CB -0.597 27.307 27.740 0.273 0.000 2.010 806 C HN 0.480 nan 8.230 nan 0.000 0.486 807 M N 0.455 120.097 119.600 0.071 0.000 2.117 807 M HA -0.188 3.998 4.480 -0.491 0.000 0.262 807 M C 2.349 178.547 176.300 -0.169 0.000 1.065 807 M CA 1.708 57.008 55.300 0.000 0.000 1.114 807 M CB -0.547 32.113 32.600 0.100 0.000 1.361 807 M HN 0.380 nan 8.290 nan 0.000 0.408 808 K N 0.488 120.769 120.400 -0.199 0.000 2.057 808 K HA -0.120 3.905 4.320 -0.491 0.000 0.207 808 K C 1.939 178.545 176.600 0.009 0.000 1.049 808 K CA 1.424 57.567 56.287 -0.240 0.000 0.931 808 K CB -0.090 32.151 32.500 -0.431 0.000 0.714 808 K HN 0.265 nan 8.250 nan 0.000 0.440 809 A N 1.179 124.106 122.820 0.179 0.000 1.908 809 A HA -0.170 3.855 4.320 -0.491 0.000 0.218 809 A C 2.034 179.625 177.584 0.012 0.000 1.181 809 A CA 1.444 53.620 52.037 0.231 0.000 0.627 809 A CB -0.668 18.563 19.000 0.384 0.000 0.818 809 A HN 0.388 nan 8.150 nan 0.000 0.445 810 L N -0.879 120.434 121.223 0.149 0.000 2.083 810 L HA -0.092 3.953 4.340 -0.491 0.000 0.209 810 L C 2.167 179.070 176.870 0.054 0.000 1.083 810 L CA 1.719 56.675 54.840 0.194 0.000 0.752 810 L CB -0.654 41.558 42.059 0.254 0.000 0.899 810 L HN 0.332 nan 8.230 nan 0.000 0.433 811 L N -0.850 120.335 121.223 -0.064 0.000 2.127 811 L HA -0.191 3.855 4.340 -0.491 0.000 0.211 811 L C 2.281 179.096 176.870 -0.091 0.000 1.089 811 L CA 1.682 56.453 54.840 -0.116 0.000 0.757 811 L CB -0.855 41.045 42.059 -0.266 0.000 0.899 811 L HN 0.415 nan 8.230 nan 0.000 0.434 812 L N -1.232 119.875 121.223 -0.194 0.000 2.131 812 L HA -0.121 3.924 4.340 -0.491 0.000 0.210 812 L C 1.038 177.677 176.870 -0.383 0.000 1.092 812 L CA 1.634 56.270 54.840 -0.341 0.000 0.759 812 L CB -0.573 41.065 42.059 -0.702 0.000 0.903 812 L HN 0.198 nan 8.230 nan 0.000 0.435 813 F N -0.858 119.124 119.950 0.054 0.000 2.986 813 F HA 0.323 4.555 4.527 -0.491 0.000 0.297 813 F C 1.367 177.299 175.800 0.219 0.000 1.210 813 F CA -0.175 57.890 58.000 0.107 0.000 1.346 813 F CB -0.543 38.289 39.000 -0.280 0.000 1.007 813 F HN -0.059 nan 8.300 nan 0.000 0.512 814 S N 0.720 116.571 115.700 0.252 0.000 2.749 814 S HA 0.393 4.568 4.470 -0.491 0.000 0.246 814 S C -0.043 174.590 174.600 0.056 0.000 1.023 814 S CA -0.176 58.097 58.200 0.121 0.000 1.012 814 S CB 0.227 63.433 63.200 0.009 0.000 0.942 814 S HN 0.352 nan 8.310 nan 0.000 0.531 815 I N 2.065 122.712 120.570 0.128 0.000 2.667 815 I HA 0.516 4.391 4.170 -0.491 0.000 0.288 815 I C -1.804 174.319 176.117 0.011 0.000 1.267 815 I CA -0.961 60.355 61.300 0.028 0.000 1.055 815 I CB 1.232 39.255 38.000 0.037 0.000 1.294 815 I HN 0.198 nan 8.210 nan 0.000 0.429 816 I N 4.328 124.824 120.570 -0.124 0.000 3.074 816 I HA 0.753 4.629 4.170 -0.491 0.000 0.310 816 I C -2.858 173.115 176.117 -0.241 0.000 1.153 816 I CA -2.778 58.398 61.300 -0.207 0.000 0.993 816 I CB 1.993 39.774 38.000 -0.366 0.000 1.237 816 I HN 0.222 nan 8.210 nan 0.000 0.443 817 P HA 0.102 nan 4.420 nan 0.000 0.268 817 P C 0.876 178.087 177.300 -0.148 0.000 1.205 817 P CA -0.214 62.772 63.100 -0.189 0.000 0.771 817 P CB 1.074 32.708 31.700 -0.109 0.000 0.858 818 V N 2.211 122.049 119.914 -0.127 0.000 2.469 818 V HA -0.203 3.623 4.120 -0.491 0.000 0.251 818 V C 1.180 177.227 176.094 -0.079 0.000 1.064 818 V CA 1.993 64.238 62.300 -0.092 0.000 1.066 818 V CB -0.813 30.965 31.823 -0.075 0.000 0.667 818 V HN 0.582 nan 8.190 nan 0.000 0.461 819 D N -0.092 120.261 120.400 -0.078 0.000 2.349 819 D HA 0.305 4.650 4.640 -0.491 0.000 0.224 819 D C 1.064 177.318 176.300 -0.076 0.000 1.029 819 D CA 1.083 55.043 54.000 -0.067 0.000 0.879 819 D CB 0.175 40.940 40.800 -0.059 0.000 0.906 819 D HN 0.508 nan 8.370 nan 0.000 0.528 820 G N 0.158 108.900 108.800 -0.097 0.000 2.746 820 G HA2 -0.201 3.464 3.960 -0.491 0.000 0.685 820 G HA3 -0.201 3.464 3.960 -0.491 0.000 0.685 820 G C -0.509 174.322 174.900 -0.116 0.000 1.350 820 G CA -0.812 44.219 45.100 -0.116 0.000 0.837 820 G HN 0.184 nan 8.290 nan 0.000 0.564 821 L N 0.561 121.701 121.223 -0.139 0.000 2.448 821 L HA 0.675 4.720 4.340 -0.491 0.000 0.258 821 L C 2.468 179.275 176.870 -0.104 0.000 1.104 821 L CA -0.125 54.647 54.840 -0.115 0.000 0.800 821 L CB 0.297 42.276 42.059 -0.134 0.000 1.241 821 L HN 1.127 nan 8.230 nan 0.000 0.472 822 K N 0.407 120.733 120.400 -0.122 0.000 2.063 822 K HA -0.128 3.897 4.320 -0.491 0.000 0.208 822 K C 0.840 177.361 176.600 -0.132 0.000 1.048 822 K CA 1.990 58.167 56.287 -0.184 0.000 0.928 822 K CB -0.763 31.490 32.500 -0.411 0.000 0.713 822 K HN 0.721 nan 8.250 nan 0.000 0.442 823 N N -0.296 118.361 118.700 -0.072 0.000 2.844 823 N HA 0.185 4.631 4.740 -0.491 0.000 0.268 823 N C 0.371 175.823 175.510 -0.096 0.000 1.574 823 N CA -0.353 52.630 53.050 -0.111 0.000 0.838 823 N CB 1.417 39.898 38.487 -0.010 0.000 1.177 823 N HN 0.346 nan 8.380 nan 0.000 0.495 824 Q N 1.082 120.826 119.800 -0.094 0.000 2.135 824 Q HA -0.119 3.927 4.340 -0.491 0.000 0.204 824 Q C 1.202 177.208 176.000 0.010 0.000 0.981 824 Q CA 1.800 57.587 55.803 -0.027 0.000 0.856 824 Q CB 0.217 28.920 28.738 -0.059 0.000 0.902 824 Q HN 0.370 nan 8.270 nan 0.000 0.425 825 K N -0.820 119.496 120.400 -0.139 0.000 2.103 825 K HA -0.153 3.872 4.320 -0.491 0.000 0.207 825 K C 1.975 178.586 176.600 0.017 0.000 1.048 825 K CA 1.546 57.764 56.287 -0.114 0.000 0.930 825 K CB -0.303 32.055 32.500 -0.236 0.000 0.716 825 K HN 0.312 nan 8.250 nan 0.000 0.444 826 F N -0.223 119.761 119.950 0.056 0.000 2.186 826 F HA -0.182 4.050 4.527 -0.492 0.000 0.299 826 F C 2.269 178.076 175.800 0.010 0.000 1.090 826 F CA 0.291 58.304 58.000 0.021 0.000 1.307 826 F CB -0.253 38.758 39.000 0.018 0.000 1.019 826 F HN -0.011 nan 8.300 nan 0.000 0.489 827 F N 1.631 121.648 119.950 0.112 0.000 2.113 827 F HA -0.218 4.014 4.527 -0.492 0.000 0.297 827 F C 2.082 177.876 175.800 -0.010 0.000 1.103 827 F CA 1.659 59.679 58.000 0.032 0.000 1.248 827 F CB -0.441 38.591 39.000 0.053 0.000 0.999 827 F HN -0.147 nan 8.300 nan 0.000 0.475 828 D N 0.208 120.742 120.400 0.223 0.000 2.144 828 D HA -0.211 4.134 4.640 -0.491 0.000 0.199 828 D C 2.051 178.329 176.300 -0.036 0.000 0.984 828 D CA 1.571 55.633 54.000 0.103 0.000 0.834 828 D CB -0.458 40.411 40.800 0.114 0.000 0.955 828 D HN 0.431 nan 8.370 nan 0.000 0.465 829 E N 0.369 120.561 120.200 -0.014 0.000 2.072 829 E HA -0.126 3.929 4.350 -0.491 0.000 0.191 829 E C 1.929 178.458 176.600 -0.118 0.000 0.985 829 E CA 0.448 56.828 56.400 -0.033 0.000 0.801 829 E CB -0.311 29.409 29.700 0.033 0.000 0.750 829 E HN 0.081 nan 8.360 nan 0.000 0.452 830 L N 0.957 122.053 121.223 -0.213 0.000 2.056 830 L HA -0.028 4.018 4.340 -0.491 0.000 0.207 830 L C 2.477 179.113 176.870 -0.391 0.000 1.078 830 L CA 1.904 56.545 54.840 -0.332 0.000 0.749 830 L CB -0.599 41.138 42.059 -0.537 0.000 0.901 830 L HN 0.127 nan 8.230 nan 0.000 0.433 831 R N -0.834 119.344 120.500 -0.537 0.000 2.075 831 R HA -0.200 3.846 4.340 -0.491 0.000 0.232 831 R C 2.380 178.634 176.300 -0.077 0.000 1.126 831 R CA 1.885 57.774 56.100 -0.352 0.000 0.963 831 R CB -0.383 29.695 30.300 -0.369 0.000 0.858 831 R HN 0.448 nan 8.270 nan 0.000 0.435 832 M N 0.873 120.423 119.600 -0.083 0.000 2.108 832 M HA -0.200 3.985 4.480 -0.491 0.000 0.261 832 M C 1.162 177.439 176.300 -0.039 0.000 1.066 832 M CA 1.877 57.163 55.300 -0.023 0.000 1.107 832 M CB -0.181 32.401 32.600 -0.030 0.000 1.356 832 M HN 0.160 nan 8.290 nan 0.000 0.406 833 N N -0.324 118.319 118.700 -0.094 0.000 2.188 833 N HA -0.153 4.293 4.740 -0.491 0.000 0.184 833 N C 1.458 176.808 175.510 -0.267 0.000 1.018 833 N CA 1.521 54.458 53.050 -0.190 0.000 0.858 833 N CB -0.592 37.751 38.487 -0.239 0.000 0.989 833 N HN 0.540 nan 8.380 nan 0.000 0.426 834 Y N 1.083 121.296 120.300 -0.145 0.000 2.373 834 Y HA 0.080 4.334 4.550 -0.492 0.000 0.293 834 Y C 2.242 178.156 175.900 0.024 0.000 1.129 834 Y CA 0.471 58.542 58.100 -0.049 0.000 1.226 834 Y CB -0.124 38.404 38.460 0.112 0.000 1.000 834 Y HN 0.001 nan 8.280 nan 0.000 0.549 835 I N 0.263 120.944 120.570 0.185 0.000 2.202 835 I HA -0.308 3.567 4.170 -0.491 0.000 0.242 835 I C 2.523 178.708 176.117 0.115 0.000 1.091 835 I CA 1.488 62.936 61.300 0.247 0.000 1.368 835 I CB -0.340 37.844 38.000 0.306 0.000 1.058 835 I HN 0.127 nan 8.210 nan 0.000 0.410 836 K N 0.992 121.387 120.400 -0.010 0.000 2.103 836 K HA -0.227 3.799 4.320 -0.491 0.000 0.207 836 K C 1.858 178.374 176.600 -0.139 0.000 1.048 836 K CA 1.528 57.761 56.287 -0.091 0.000 0.930 836 K CB -0.069 32.354 32.500 -0.129 0.000 0.716 836 K HN 0.181 nan 8.250 nan 0.000 0.444 837 E N 1.029 121.076 120.200 -0.254 0.000 2.106 837 E HA -0.170 3.886 4.350 -0.491 0.000 0.192 837 E C 2.028 178.575 176.600 -0.088 0.000 0.984 837 E CA 0.751 56.934 56.400 -0.362 0.000 0.806 837 E CB -0.323 28.777 29.700 -0.999 0.000 0.750 837 E HN 0.299 nan 8.360 nan 0.000 0.458 838 L N 1.739 122.986 121.223 0.039 0.000 2.046 838 L HA -0.171 3.875 4.340 -0.491 0.000 0.208 838 L C 1.825 178.781 176.870 0.143 0.000 1.077 838 L CA 1.916 56.847 54.840 0.152 0.000 0.747 838 L CB -0.572 41.623 42.059 0.227 0.000 0.896 838 L HN -0.057 nan 8.230 nan 0.000 0.432 839 D N -0.809 119.647 120.400 0.093 0.000 2.144 839 D HA -0.214 4.131 4.640 -0.491 0.000 0.200 839 D C 2.373 178.672 176.300 -0.002 0.000 0.978 839 D CA 1.030 55.036 54.000 0.009 0.000 0.833 839 D CB -0.037 40.669 40.800 -0.156 0.000 0.961 839 D HN 0.299 nan 8.370 nan 0.000 0.470 840 R N 0.489 120.976 120.500 -0.022 0.000 2.073 840 R HA -0.130 3.915 4.340 -0.491 0.000 0.234 840 R C 2.561 178.875 176.300 0.023 0.000 1.134 840 R CA 1.746 57.834 56.100 -0.020 0.000 0.952 840 R CB -0.536 29.731 30.300 -0.055 0.000 0.850 840 R HN 0.386 nan 8.270 nan 0.000 0.433 841 I N -1.825 118.778 120.570 0.054 0.000 2.567 841 I HA -0.144 3.732 4.170 -0.491 0.000 0.257 841 I C 1.918 178.085 176.117 0.084 0.000 1.184 841 I CA 1.155 62.505 61.300 0.084 0.000 1.451 841 I CB -0.198 37.873 38.000 0.120 0.000 1.089 841 I HN 0.147 nan 8.210 nan 0.000 0.441 842 I N 1.727 122.348 120.570 0.085 0.000 2.141 842 I HA -0.193 3.683 4.170 -0.491 0.000 0.236 842 I C 3.032 179.187 176.117 0.063 0.000 1.071 842 I CA 1.374 62.729 61.300 0.091 0.000 1.345 842 I CB -0.518 37.554 38.000 0.120 0.000 1.066 842 I HN 0.318 nan 8.210 nan 0.000 0.406 843 A N 0.412 123.256 122.820 0.039 0.000 1.873 843 A HA -0.266 3.760 4.320 -0.491 0.000 0.218 843 A C 1.874 179.477 177.584 0.031 0.000 1.193 843 A CA 1.677 53.728 52.037 0.024 0.000 0.629 843 A CB -1.481 17.520 19.000 0.001 0.000 0.826 843 A HN 0.653 nan 8.150 nan 0.000 0.447 844 C N -0.273 119.047 119.300 0.034 0.000 3.106 844 C HA 0.399 4.564 4.460 -0.491 0.000 0.451 844 C C 1.734 176.749 174.990 0.041 0.000 1.448 844 C CA 1.226 60.267 59.018 0.037 0.000 1.236 844 C CB -2.410 25.355 27.740 0.041 0.000 1.455 844 C HN 0.827 nan 8.230 nan 0.000 0.623 845 K N -0.941 119.483 120.400 0.039 0.000 1.658 845 K HA 0.122 4.148 4.320 -0.491 0.000 0.116 845 K C 0.334 176.956 176.600 0.037 0.000 2.136 845 K CA -0.201 56.110 56.287 0.040 0.000 0.963 845 K CB -0.235 32.294 32.500 0.049 0.000 2.269 845 K HN 0.582 nan 8.250 nan 0.000 0.354 851 S N 0.604 116.327 115.700 0.039 0.000 2.371 851 S HA -0.052 4.123 4.470 -0.491 0.000 0.221 851 S C 2.226 176.867 174.600 0.069 0.000 1.036 851 S CA 1.448 59.677 58.200 0.049 0.000 0.965 851 S CB -0.660 62.565 63.200 0.042 0.000 0.845 851 S HN 0.681 nan 8.310 nan 0.000 0.475 852 C N 1.413 120.750 119.300 0.062 0.000 2.413 852 C HA 0.008 4.174 4.460 -0.491 0.000 0.276 852 C C 3.064 178.126 174.990 0.121 0.000 1.248 852 C CA 1.011 60.077 59.018 0.080 0.000 1.742 852 C CB -1.649 26.119 27.740 0.047 0.000 2.017 852 C HN 0.582 nan 8.230 nan 0.000 0.481 853 S N 0.405 116.171 115.700 0.110 0.000 2.343 853 S HA -0.148 4.028 4.470 -0.491 0.000 0.219 853 S C 2.542 177.254 174.600 0.187 0.000 1.033 853 S CA 2.076 60.364 58.200 0.147 0.000 1.014 853 S CB -0.542 62.707 63.200 0.082 0.000 0.915 853 S HN 0.760 nan 8.310 nan 0.000 0.435 854 R N 1.337 121.912 120.500 0.126 0.000 2.120 854 R HA 0.060 4.106 4.340 -0.491 0.000 0.234 854 R C 2.062 178.480 176.300 0.197 0.000 1.123 854 R CA 1.897 58.080 56.100 0.138 0.000 0.975 854 R CB -1.034 29.312 30.300 0.076 0.000 0.866 854 R HN 0.256 nan 8.270 nan 0.000 0.446 855 R N -0.387 120.216 120.500 0.172 0.000 2.066 855 R HA 0.045 4.090 4.340 -0.491 0.000 0.232 855 R C 1.917 178.325 176.300 0.180 0.000 1.131 855 R CA 1.637 57.833 56.100 0.159 0.000 0.955 855 R CB -1.133 29.251 30.300 0.140 0.000 0.851 855 R HN 0.504 nan 8.270 nan 0.000 0.432 856 F N -0.004 119.988 119.950 0.070 0.000 2.134 856 F HA -0.207 4.027 4.527 -0.488 0.000 0.299 856 F C 1.943 177.767 175.800 0.041 0.000 1.097 856 F CA 1.671 59.688 58.000 0.028 0.000 1.264 856 F CB -0.690 38.323 39.000 0.022 0.000 1.001 856 F HN 0.178 nan 8.300 nan 0.000 0.479 857 Y N 1.235 121.581 120.300 0.076 0.000 2.128 857 Y HA -0.289 3.962 4.550 -0.499 0.000 0.284 857 Y C 2.477 178.324 175.900 -0.088 0.000 1.154 857 Y CA 2.313 60.421 58.100 0.013 0.000 1.149 857 Y CB -0.731 37.774 38.460 0.075 0.000 0.976 857 Y HN 0.216 nan 8.280 nan 0.000 0.505 858 Q N -0.187 119.611 119.800 -0.003 0.000 2.084 858 Q HA -0.193 3.852 4.340 -0.491 0.000 0.202 858 Q C 2.324 178.229 176.000 -0.159 0.000 0.978 858 Q CA 2.010 57.767 55.803 -0.077 0.000 0.844 858 Q CB -0.263 28.503 28.738 0.046 0.000 0.898 858 Q HN 0.515 nan 8.270 nan 0.000 0.426 859 L N 0.330 121.455 121.223 -0.163 0.000 2.072 859 L HA -0.134 3.911 4.340 -0.491 0.000 0.205 859 L C 2.750 179.439 176.870 -0.302 0.000 1.079 859 L CA 1.598 56.336 54.840 -0.169 0.000 0.752 859 L CB -1.030 40.953 42.059 -0.126 0.000 0.906 859 L HN 0.426 nan 8.230 nan 0.000 0.436 860 T N -3.113 111.102 114.554 -0.564 0.000 2.821 860 T HA -0.132 3.923 4.350 -0.491 0.000 0.267 860 T C 1.939 176.517 174.700 -0.203 0.000 1.046 860 T CA 0.577 62.279 62.100 -0.663 0.000 1.139 860 T CB -0.130 68.011 68.868 -1.212 0.000 0.871 860 T HN 0.074 nan 8.240 nan 0.000 0.454 861 K N 0.872 121.095 120.400 -0.294 0.000 2.057 861 K HA 0.078 4.103 4.320 -0.491 0.000 0.207 861 K C 2.255 178.796 176.600 -0.098 0.000 1.049 861 K CA 0.853 56.978 56.287 -0.270 0.000 0.931 861 K CB -0.841 31.371 32.500 -0.481 0.000 0.714 861 K HN 0.351 nan 8.250 nan 0.000 0.440 862 L N 1.306 122.469 121.223 -0.101 0.000 2.056 862 L HA -0.101 3.944 4.340 -0.491 0.000 0.207 862 L C 2.148 179.034 176.870 0.027 0.000 1.078 862 L CA 1.333 56.155 54.840 -0.030 0.000 0.749 862 L CB -0.475 41.565 42.059 -0.032 0.000 0.901 862 L HN 0.062 nan 8.230 nan 0.000 0.433 863 L N -0.609 120.612 121.223 -0.003 0.000 2.012 863 L HA -0.252 3.793 4.340 -0.491 0.000 0.210 863 L C 2.307 179.219 176.870 0.069 0.000 1.073 863 L CA 1.547 56.378 54.840 -0.015 0.000 0.748 863 L CB -0.819 41.243 42.059 0.005 0.000 0.891 863 L HN 0.300 nan 8.230 nan 0.000 0.431 864 D N -0.380 120.122 120.400 0.169 0.000 2.133 864 D HA -0.189 4.157 4.640 -0.491 0.000 0.195 864 D C 2.341 178.787 176.300 0.243 0.000 0.997 864 D CA 1.744 55.915 54.000 0.285 0.000 0.840 864 D CB -0.204 40.839 40.800 0.405 0.000 0.947 864 D HN 0.350 nan 8.370 nan 0.000 0.452 865 S N -0.157 115.632 115.700 0.149 0.000 2.465 865 S HA -0.111 4.064 4.470 -0.491 0.000 0.241 865 S C 2.059 176.731 174.600 0.120 0.000 1.000 865 S CA 0.697 58.972 58.200 0.124 0.000 0.964 865 S CB -0.410 62.841 63.200 0.086 0.000 0.763 865 S HN 0.096 nan 8.310 nan 0.000 0.512 866 V N 1.528 121.507 119.914 0.109 0.000 2.548 866 V HA -0.105 3.720 4.120 -0.491 0.000 0.249 866 V C 2.935 179.071 176.094 0.069 0.000 1.055 866 V CA 1.519 63.876 62.300 0.095 0.000 1.065 866 V CB -0.724 31.138 31.823 0.065 0.000 0.681 866 V HN 0.465 nan 8.190 nan 0.000 0.462 867 Q N -0.227 119.620 119.800 0.079 0.000 2.061 867 Q HA -0.161 3.885 4.340 -0.491 0.000 0.204 867 Q C 0.302 176.375 176.000 0.122 0.000 0.984 867 Q CA 2.026 57.869 55.803 0.066 0.000 0.846 867 Q CB -1.908 26.798 28.738 -0.053 0.000 0.902 867 Q HN 0.517 nan 8.270 nan 0.000 0.421 868 P HA -0.063 nan 4.420 nan 0.000 0.217 868 P C 1.414 178.758 177.300 0.074 0.000 1.151 868 P CA 0.939 64.114 63.100 0.125 0.000 0.828 868 P CB -0.097 31.669 31.700 0.109 0.000 0.788 869 I N -0.483 120.121 120.570 0.057 0.000 2.202 869 I HA -0.234 3.642 4.170 -0.491 0.000 0.242 869 I C 2.347 178.452 176.117 -0.020 0.000 1.091 869 I CA 1.486 62.800 61.300 0.023 0.000 1.368 869 I CB -0.932 37.085 38.000 0.028 0.000 1.058 869 I HN -0.099 nan 8.210 nan 0.000 0.410 870 A N 0.747 123.540 122.820 -0.045 0.000 1.940 870 A HA -0.261 3.764 4.320 -0.491 0.000 0.219 870 A C 2.451 179.912 177.584 -0.204 0.000 1.176 870 A CA 1.839 53.764 52.037 -0.188 0.000 0.631 870 A CB -0.710 18.188 19.000 -0.170 0.000 0.814 870 A HN 0.363 nan 8.150 nan 0.000 0.446 871 R N -0.165 120.346 120.500 0.018 0.000 2.081 871 R HA -0.163 3.882 4.340 -0.491 0.000 0.235 871 R C 2.011 178.384 176.300 0.120 0.000 1.131 871 R CA 1.768 57.952 56.100 0.140 0.000 0.960 871 R CB -0.287 30.096 30.300 0.140 0.000 0.856 871 R HN 0.693 nan 8.270 nan 0.000 0.436 872 E N 0.288 120.535 120.200 0.078 0.000 2.110 872 E HA -0.197 3.858 4.350 -0.491 0.000 0.193 872 E C 2.071 178.749 176.600 0.129 0.000 0.988 872 E CA 1.257 57.718 56.400 0.102 0.000 0.804 872 E CB -0.047 29.693 29.700 0.067 0.000 0.745 872 E HN 0.388 nan 8.360 nan 0.000 0.458 873 L N -0.215 121.031 121.223 0.038 0.000 2.109 873 L HA -0.150 3.896 4.340 -0.491 0.000 0.207 873 L C 2.229 179.196 176.870 0.161 0.000 1.086 873 L CA 1.111 55.975 54.840 0.041 0.000 0.760 873 L CB -0.434 41.557 42.059 -0.114 0.000 0.910 873 L HN 0.217 nan 8.230 nan 0.000 0.437 874 H N -0.694 118.459 119.070 0.139 0.000 2.353 874 H HA -0.192 4.071 4.556 -0.490 0.000 0.300 874 H C 2.395 177.855 175.328 0.220 0.000 1.090 874 H CA 1.310 57.457 56.048 0.165 0.000 1.327 874 H CB 0.171 29.997 29.762 0.108 0.000 1.383 874 H HN 0.371 nan 8.280 nan 0.000 0.508 875 Q N -0.275 119.721 119.800 0.327 0.000 2.084 875 Q HA -0.168 3.877 4.340 -0.491 0.000 0.202 875 Q C 1.983 178.192 176.000 0.349 0.000 0.978 875 Q CA 1.414 57.390 55.803 0.288 0.000 0.844 875 Q CB -0.121 28.746 28.738 0.214 0.000 0.898 875 Q HN 0.412 nan 8.270 nan 0.000 0.426 876 F N 0.616 120.682 119.950 0.193 0.000 2.134 876 F HA -0.222 4.012 4.527 -0.488 0.000 0.299 876 F C 2.538 178.466 175.800 0.214 0.000 1.097 876 F CA 1.747 59.853 58.000 0.176 0.000 1.264 876 F CB -0.305 38.770 39.000 0.125 0.000 1.001 876 F HN -0.043 nan 8.300 nan 0.000 0.479 877 T N -0.507 114.325 114.554 0.462 0.000 2.904 877 T HA -0.183 3.873 4.350 -0.491 0.000 0.267 877 T C 1.811 176.694 174.700 0.304 0.000 1.059 877 T CA 1.331 63.688 62.100 0.427 0.000 1.137 877 T CB -0.662 68.477 68.868 0.451 0.000 0.879 877 T HN 0.336 nan 8.240 nan 0.000 0.467 878 F N 2.183 122.224 119.950 0.151 0.000 2.075 878 F HA -0.047 4.186 4.527 -0.492 0.000 0.297 878 F C 1.980 177.771 175.800 -0.016 0.000 1.113 878 F CA 1.778 59.813 58.000 0.057 0.000 1.218 878 F CB -0.480 38.563 39.000 0.072 0.000 0.984 878 F HN 0.112 nan 8.300 nan 0.000 0.472 879 D N 0.513 120.927 120.400 0.024 0.000 2.149 879 D HA -0.184 4.161 4.640 -0.491 0.000 0.198 879 D C 2.221 178.381 176.300 -0.234 0.000 0.990 879 D CA 1.350 55.260 54.000 -0.150 0.000 0.839 879 D CB -0.594 40.176 40.800 -0.050 0.000 0.948 879 D HN 0.322 nan 8.370 nan 0.000 0.460 880 L N 0.487 121.592 121.223 -0.198 0.000 2.093 880 L HA -0.046 4.000 4.340 -0.491 0.000 0.208 880 L C 2.062 178.871 176.870 -0.102 0.000 1.085 880 L CA 1.079 55.867 54.840 -0.086 0.000 0.755 880 L CB -0.653 41.430 42.059 0.039 0.000 0.904 880 L HN -0.006 nan 8.230 nan 0.000 0.435 881 L N -0.670 120.320 121.223 -0.389 0.000 2.017 881 L HA -0.187 3.858 4.340 -0.491 0.000 0.208 881 L C 2.343 178.931 176.870 -0.470 0.000 1.073 881 L CA 1.745 56.055 54.840 -0.883 0.000 0.745 881 L CB -0.622 40.894 42.059 -0.905 0.000 0.894 881 L HN 0.199 nan 8.230 nan 0.000 0.432 882 I N 0.630 120.930 120.570 -0.450 0.000 2.208 882 I HA -0.278 3.597 4.170 -0.491 0.000 0.245 882 I C 2.236 178.307 176.117 -0.077 0.000 1.097 882 I CA 1.959 63.074 61.300 -0.307 0.000 1.363 882 I CB -1.364 36.376 38.000 -0.435 0.000 1.051 882 I HN 0.560 nan 8.210 nan 0.000 0.413 883 K N 0.739 121.060 120.400 -0.131 0.000 2.374 883 K HA 0.114 4.140 4.320 -0.491 0.000 0.196 883 K C 1.703 178.151 176.600 -0.253 0.000 1.023 883 K CA 0.616 56.790 56.287 -0.189 0.000 1.103 883 K CB -0.112 32.291 32.500 -0.161 0.000 0.848 883 K HN 0.196 nan 8.250 nan 0.000 0.528 884 S N 2.175 117.829 115.700 -0.076 0.000 2.420 884 S HA -0.260 3.916 4.470 -0.491 0.000 0.237 884 S C 2.002 176.611 174.600 0.016 0.000 1.023 884 S CA 1.276 59.503 58.200 0.045 0.000 0.991 884 S CB -1.047 62.245 63.200 0.154 0.000 0.792 884 S HN 0.670 nan 8.310 nan 0.000 0.488 885 H N 2.192 121.272 119.070 0.016 0.000 2.489 885 H HA 0.044 4.306 4.556 -0.491 0.000 0.293 885 H C 1.837 177.182 175.328 0.029 0.000 1.066 885 H CA 1.430 57.489 56.048 0.019 0.000 1.305 885 H CB -0.618 29.141 29.762 -0.005 0.000 1.386 885 H HN 0.785 nan 8.280 nan 0.000 0.551 886 M N 0.018 119.385 119.600 -0.389 0.000 2.308 886 M HA 0.246 4.431 4.480 -0.491 0.000 0.269 886 M C 0.724 176.967 176.300 -0.095 0.000 1.040 886 M CA 0.139 55.303 55.300 -0.226 0.000 1.024 886 M CB 0.881 33.271 32.600 -0.350 0.000 1.465 886 M HN 0.039 nan 8.290 nan 0.000 0.517 887 V N -3.058 116.834 119.914 -0.037 0.000 3.214 887 V HA 0.449 4.275 4.120 -0.491 0.000 0.330 887 V C 0.614 176.790 176.094 0.137 0.000 1.403 887 V CA -0.025 62.338 62.300 0.105 0.000 1.143 887 V CB -0.616 31.351 31.823 0.239 0.000 1.098 887 V HN 0.552 nan 8.190 nan 0.000 0.463 888 S N -0.922 114.821 115.700 0.072 0.000 3.358 888 S HA -0.160 4.015 4.470 -0.491 0.000 0.309 888 S C 0.436 175.061 174.600 0.043 0.000 1.247 888 S CA 0.934 59.172 58.200 0.063 0.000 0.961 888 S CB -1.831 61.407 63.200 0.064 0.000 1.074 888 S HN 0.748 nan 8.310 nan 0.000 0.625 889 V N 2.648 122.592 119.914 0.049 0.000 2.461 889 V HA 0.267 4.092 4.120 -0.491 0.000 0.275 889 V C 0.417 176.562 176.094 0.084 0.000 1.047 889 V CA -0.529 61.767 62.300 -0.007 0.000 0.955 889 V CB 1.190 32.981 31.823 -0.053 0.000 0.988 889 V HN 0.246 nan 8.190 nan 0.000 0.471 890 D N 4.202 124.598 120.400 -0.006 0.000 2.210 890 D HA 0.428 4.773 4.640 -0.491 0.000 0.249 890 D C -0.739 175.548 176.300 -0.021 0.000 1.078 890 D CA 0.095 54.127 54.000 0.054 0.000 0.875 890 D CB 1.527 42.337 40.800 0.016 0.000 1.175 890 D HN 0.288 nan 8.370 nan 0.000 0.440 891 F N 1.922 121.885 119.950 0.021 0.000 2.460 891 F HA 0.303 4.535 4.527 -0.491 0.000 0.341 891 F C -2.027 173.796 175.800 0.038 0.000 1.130 891 F CA -2.101 55.922 58.000 0.038 0.000 0.962 891 F CB 1.896 40.924 39.000 0.046 0.000 1.171 891 F HN -0.031 nan 8.300 nan 0.000 0.436 892 P HA 0.188 nan 4.420 nan 0.000 0.269 892 P C 0.910 178.283 177.300 0.122 0.000 1.215 892 P CA 0.466 63.634 63.100 0.113 0.000 0.780 892 P CB 0.667 32.411 31.700 0.075 0.000 0.898 893 E N 2.359 122.605 120.200 0.077 0.000 2.086 893 E HA -0.298 3.758 4.350 -0.491 0.000 0.205 893 E C 1.705 178.326 176.600 0.036 0.000 1.027 893 E CA 2.259 58.691 56.400 0.053 0.000 0.830 893 E CB -1.635 28.083 29.700 0.029 0.000 0.751 893 E HN 0.522 nan 8.360 nan 0.000 0.456 894 M N -0.915 118.692 119.600 0.011 0.000 2.267 894 M HA -0.121 4.064 4.480 -0.491 0.000 0.263 894 M C 2.464 178.738 176.300 -0.043 0.000 1.063 894 M CA 1.467 56.744 55.300 -0.038 0.000 1.090 894 M CB -0.334 32.218 32.600 -0.080 0.000 1.392 894 M HN 0.329 nan 8.290 nan 0.000 0.422 895 M N -0.443 119.183 119.600 0.043 0.000 2.193 895 M HA 0.013 4.198 4.480 -0.491 0.000 0.265 895 M C 2.474 178.878 176.300 0.174 0.000 1.071 895 M CA 1.457 56.836 55.300 0.132 0.000 1.140 895 M CB -1.478 31.309 32.600 0.311 0.000 1.369 895 M HN 0.270 nan 8.290 nan 0.000 0.423 896 A N 0.052 122.969 122.820 0.162 0.000 1.929 896 A HA -0.167 3.858 4.320 -0.491 0.000 0.216 896 A C 2.139 179.754 177.584 0.052 0.000 1.176 896 A CA 1.810 53.909 52.037 0.102 0.000 0.628 896 A CB -0.672 18.369 19.000 0.068 0.000 0.816 896 A HN 0.546 nan 8.150 nan 0.000 0.444 897 E N 0.198 120.421 120.200 0.038 0.000 2.038 897 E HA -0.196 3.860 4.350 -0.491 0.000 0.195 897 E C 1.813 178.433 176.600 0.034 0.000 1.000 897 E CA 1.707 58.119 56.400 0.020 0.000 0.803 897 E CB -0.303 29.395 29.700 -0.003 0.000 0.750 897 E HN 0.617 nan 8.360 nan 0.000 0.448 898 I N 0.658 121.241 120.570 0.022 0.000 2.226 898 I HA -0.269 3.607 4.170 -0.491 0.000 0.245 898 I C 2.358 178.569 176.117 0.156 0.000 1.100 898 I CA 1.076 62.404 61.300 0.048 0.000 1.374 898 I CB -0.252 37.717 38.000 -0.051 0.000 1.057 898 I HN 0.264 nan 8.210 nan 0.000 0.413 899 I N 0.427 121.122 120.570 0.208 0.000 2.493 899 I HA -0.222 3.653 4.170 -0.491 0.000 0.254 899 I C 2.485 178.739 176.117 0.230 0.000 1.160 899 I CA 1.505 62.966 61.300 0.268 0.000 1.445 899 I CB -0.251 37.919 38.000 0.284 0.000 1.086 899 I HN 0.297 nan 8.210 nan 0.000 0.433 900 S N -0.912 114.875 115.700 0.144 0.000 2.503 900 S HA 0.105 4.280 4.470 -0.491 0.000 0.215 900 S C 1.560 176.230 174.600 0.117 0.000 1.003 900 S CA 0.033 58.317 58.200 0.141 0.000 0.910 900 S CB 0.185 63.418 63.200 0.056 0.000 0.790 900 S HN 0.190 nan 8.310 nan 0.000 0.514 901 V N 0.905 120.875 119.914 0.094 0.000 2.806 901 V HA 0.120 3.946 4.120 -0.491 0.000 0.239 901 V C 2.467 178.613 176.094 0.087 0.000 1.113 901 V CA 0.594 62.937 62.300 0.072 0.000 1.137 901 V CB -0.145 31.706 31.823 0.047 0.000 0.865 901 V HN 0.316 nan 8.190 nan 0.000 0.482 902 Q N -0.112 119.757 119.800 0.114 0.000 2.226 902 Q HA 0.097 4.143 4.340 -0.491 0.000 0.199 902 Q C 2.329 178.407 176.000 0.130 0.000 0.945 902 Q CA 1.006 56.923 55.803 0.190 0.000 0.861 902 Q CB -0.551 28.316 28.738 0.215 0.000 0.953 902 Q HN 0.460 nan 8.270 nan 0.000 0.490 903 V N 2.326 122.293 119.914 0.088 0.000 2.332 903 V HA -0.185 3.640 4.120 -0.491 0.000 0.248 903 V C -0.750 175.257 176.094 -0.145 0.000 1.055 903 V CA 1.979 64.245 62.300 -0.057 0.000 1.038 903 V CB -1.611 30.246 31.823 0.057 0.000 0.651 903 V HN 0.204 nan 8.190 nan 0.000 0.450 904 P HA -0.123 nan 4.420 nan 0.000 0.220 904 P C 1.550 178.752 177.300 -0.162 0.000 1.148 904 P CA 1.231 64.199 63.100 -0.219 0.000 0.803 904 P CB -0.052 31.583 31.700 -0.109 0.000 0.782 905 K N -0.674 119.665 120.400 -0.101 0.000 2.097 905 K HA -0.089 3.936 4.320 -0.491 0.000 0.206 905 K C 1.970 178.461 176.600 -0.181 0.000 1.049 905 K CA 1.204 57.421 56.287 -0.115 0.000 0.933 905 K CB -0.508 31.945 32.500 -0.078 0.000 0.717 905 K HN 0.215 nan 8.250 nan 0.000 0.442 906 I N 0.927 121.367 120.570 -0.216 0.000 2.233 906 I HA -0.234 3.642 4.170 -0.491 0.000 0.243 906 I C 2.096 178.115 176.117 -0.163 0.000 1.093 906 I CA 1.025 62.190 61.300 -0.225 0.000 1.380 906 I CB -0.223 37.612 38.000 -0.274 0.000 1.067 906 I HN 0.070 nan 8.210 nan 0.000 0.413 907 L N 0.560 121.670 121.223 -0.189 0.000 2.265 907 L HA -0.139 3.907 4.340 -0.491 0.000 0.215 907 L C 2.356 179.141 176.870 -0.141 0.000 1.117 907 L CA 1.300 56.041 54.840 -0.164 0.000 0.782 907 L CB -0.568 41.329 42.059 -0.270 0.000 0.914 907 L HN 0.361 nan 8.230 nan 0.000 0.441 908 S N -1.009 114.604 115.700 -0.145 0.000 2.605 908 S HA 0.214 4.389 4.470 -0.491 0.000 0.217 908 S C 1.478 176.028 174.600 -0.083 0.000 0.958 908 S CA 0.263 58.399 58.200 -0.106 0.000 0.919 908 S CB 0.448 63.587 63.200 -0.102 0.000 0.780 908 S HN 0.519 nan 8.310 nan 0.000 0.507 909 G N 1.648 110.395 108.800 -0.088 0.000 2.159 909 G HA2 -0.308 3.357 3.960 -0.491 0.000 0.256 909 G HA3 -0.308 3.357 3.960 -0.491 0.000 0.256 909 G C 0.767 175.614 174.900 -0.088 0.000 0.977 909 G CA 0.556 45.612 45.100 -0.073 0.000 0.652 909 G HN 0.559 nan 8.290 nan 0.000 0.531 910 K N -0.871 119.463 120.400 -0.110 0.000 2.228 910 K HA 0.308 4.333 4.320 -0.491 0.000 0.202 910 K C 0.713 177.213 176.600 -0.167 0.000 1.051 910 K CA 1.071 57.289 56.287 -0.116 0.000 0.960 910 K CB 0.485 32.923 32.500 -0.103 0.000 0.743 910 K HN 0.310 nan 8.250 nan 0.000 0.458 911 V N 1.872 121.648 119.914 -0.230 0.000 2.531 911 V HA 0.265 4.090 4.120 -0.491 0.000 0.301 911 V C -0.766 175.184 176.094 -0.241 0.000 1.034 911 V CA -0.873 61.222 62.300 -0.341 0.000 0.865 911 V CB 1.813 33.237 31.823 -0.666 0.000 0.995 911 V HN 0.064 nan 8.190 nan 0.000 0.424 912 K N 5.365 125.651 120.400 -0.190 0.000 2.435 912 K HA 0.601 4.626 4.320 -0.491 0.000 0.251 912 K C -2.885 173.644 176.600 -0.118 0.000 0.954 912 K CA -1.862 54.358 56.287 -0.111 0.000 0.820 912 K CB 2.901 35.368 32.500 -0.054 0.000 1.292 912 K HN 0.348 nan 8.250 nan 0.000 0.436 913 P HA 0.195 nan 4.420 nan 0.000 0.274 913 P C -0.586 176.546 177.300 -0.279 0.000 1.231 913 P CA -0.152 62.796 63.100 -0.253 0.000 0.790 913 P CB 0.627 32.058 31.700 -0.449 0.000 0.951 914 I N 2.392 122.800 120.570 -0.270 0.000 2.297 914 I HA 0.213 4.088 4.170 -0.491 0.000 0.291 914 I C 0.038 175.964 176.117 -0.319 0.000 1.033 914 I CA -0.587 60.592 61.300 -0.202 0.000 1.253 914 I CB 0.091 38.019 38.000 -0.119 0.000 1.396 914 I HN 0.250 nan 8.210 nan 0.000 0.476 915 Y N 4.986 125.229 120.300 -0.095 0.000 2.352 915 Y HA 0.285 4.539 4.550 -0.493 0.000 0.326 915 Y C 0.603 176.410 175.900 -0.155 0.000 1.166 915 Y CA -0.269 57.795 58.100 -0.059 0.000 1.182 915 Y CB 1.080 39.552 38.460 0.020 0.000 1.216 915 Y HN 0.410 nan 8.280 nan 0.000 0.474 916 F N -0.308 119.713 119.950 0.118 0.000 2.149 916 F HA -0.046 4.187 4.527 -0.490 0.000 0.294 916 F C 1.161 176.811 175.800 -0.250 0.000 1.095 916 F CA 1.127 59.060 58.000 -0.112 0.000 1.276 916 F CB 0.059 38.904 39.000 -0.258 0.000 1.023 916 F HN 0.442 nan 8.300 nan 0.000 0.480 917 H N -1.029 118.209 119.070 0.280 0.000 2.615 917 H HA 0.323 4.588 4.556 -0.485 0.000 0.346 917 H C -0.070 175.300 175.328 0.071 0.000 1.200 917 H CA -0.472 55.667 56.048 0.153 0.000 1.264 917 H CB 0.897 30.712 29.762 0.089 0.000 1.699 917 H HN -0.140 nan 8.280 nan 0.000 0.567 918 T N 0.841 115.481 114.554 0.144 0.000 2.794 918 T HA 0.087 4.142 4.350 -0.491 0.000 0.296 918 T C 0.689 175.377 174.700 -0.020 0.000 0.949 918 T CA -0.948 61.173 62.100 0.036 0.000 1.101 918 T CB 1.269 70.164 68.868 0.045 0.000 0.905 918 T HN 0.305 nan 8.240 nan 0.000 0.516 919 Q N 0.000 119.713 119.800 -0.145 0.000 2.315 919 Q HA 0.000 4.045 4.340 -0.491 0.000 0.214 919 Q CA 0.000 55.637 55.803 -0.276 0.000 1.022 919 Q CB 0.000 28.406 28.738 -0.554 0.000 1.108 919 Q HN 0.000 nan 8.270 nan 0.000 0.481