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 2pio_1_A DATA FIRST_RESID 671 DATA SEQUENCE PIFLNVLEAI EPGVVCAGHD NNQPDSFAAL LSSLNELGER QLVHVVKWAK DATA SEQUENCE ALPGFRNLHV DDQMAVIQYS WMGLMVFAMG WRSFTNVNSR MLYFAPDLVF DATA SEQUENCE NEYRMHKSRM YSQCVRMRHL SQEFGWLQIT PQEFLCMKAL LLFSIIPVDG DATA SEQUENCE LKNQKFFDEL RMNYIKELDR IIACKRKNPT SCSRRFYQLT KLLDSVQPIA DATA SEQUENCE RELHQFTFDL LIKSHMVSVD FPEMMAEIIS VQVPKILSGK VKPIYFHT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 671 P HA 0.000 nan 4.420 nan 0.000 0.216 671 P C 0.000 177.342 177.300 0.070 0.000 1.155 671 P CA 0.000 63.139 63.100 0.065 0.000 0.800 671 P CB 0.000 31.739 31.700 0.065 0.000 0.726 672 I N -0.066 120.546 120.570 0.070 0.000 2.118 672 I HA -0.294 3.875 4.170 -0.001 0.000 0.241 672 I C 2.160 178.328 176.117 0.085 0.000 1.070 672 I CA 1.702 63.041 61.300 0.065 0.000 1.327 672 I CB -0.215 37.821 38.000 0.061 0.000 1.034 672 I HN 0.187 nan 8.210 nan 0.000 0.405 673 F N 1.438 121.369 119.950 -0.031 0.000 2.091 673 F HA -0.248 4.278 4.527 -0.001 0.000 0.299 673 F C 2.249 178.039 175.800 -0.017 0.000 1.103 673 F CA 1.708 59.679 58.000 -0.048 0.000 1.228 673 F CB -0.331 38.615 39.000 -0.090 0.000 0.984 673 F HN -0.087 nan 8.300 nan 0.000 0.477 674 L N 0.046 121.270 121.223 0.001 0.000 2.141 674 L HA -0.243 4.096 4.340 -0.001 0.000 0.209 674 L C 2.201 179.016 176.870 -0.092 0.000 1.094 674 L CA 1.042 55.838 54.840 -0.074 0.000 0.763 674 L CB -0.778 41.312 42.059 0.053 0.000 0.908 674 L HN 0.177 nan 8.230 nan 0.000 0.437 675 N N -0.323 118.350 118.700 -0.046 0.000 2.120 675 N HA -0.148 4.591 4.740 -0.001 0.000 0.188 675 N C 1.851 177.325 175.510 -0.060 0.000 1.024 675 N CA 1.225 54.256 53.050 -0.031 0.000 0.852 675 N CB -0.406 38.078 38.487 -0.005 0.000 1.003 675 N HN 0.123 nan 8.380 nan 0.000 0.424 676 V N 1.939 121.786 119.914 -0.112 0.000 2.270 676 V HA -0.161 3.959 4.120 -0.001 0.000 0.245 676 V C 2.477 178.492 176.094 -0.131 0.000 1.043 676 V CA 1.167 63.394 62.300 -0.121 0.000 1.014 676 V CB -0.613 31.121 31.823 -0.149 0.000 0.645 676 V HN 0.226 nan 8.190 nan 0.000 0.447 677 L N -0.272 120.807 121.223 -0.240 0.000 2.013 677 L HA -0.257 4.083 4.340 -0.001 0.000 0.212 677 L C 2.614 179.481 176.870 -0.004 0.000 1.073 677 L CA 2.017 56.778 54.840 -0.132 0.000 0.753 677 L CB -0.800 41.122 42.059 -0.229 0.000 0.890 677 L HN 0.420 nan 8.230 nan 0.000 0.432 678 E N 0.135 120.319 120.200 -0.027 0.000 2.051 678 E HA -0.223 4.127 4.350 -0.001 0.000 0.192 678 E C 2.286 178.910 176.600 0.038 0.000 0.991 678 E CA 1.283 57.696 56.400 0.021 0.000 0.799 678 E CB -0.193 29.516 29.700 0.014 0.000 0.748 678 E HN 0.503 nan 8.360 nan 0.000 0.449 679 A N 1.415 124.247 122.820 0.020 0.000 1.969 679 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 679 A C 2.201 179.820 177.584 0.058 0.000 1.169 679 A CA 1.282 53.337 52.037 0.031 0.000 0.635 679 A CB -0.702 18.305 19.000 0.012 0.000 0.810 679 A HN 0.430 nan 8.150 nan 0.000 0.445 680 I N -2.923 117.694 120.570 0.078 0.000 3.860 680 I HA 0.220 4.389 4.170 -0.001 0.000 0.319 680 I C 0.536 176.818 176.117 0.275 0.000 1.279 680 I CA -0.066 61.320 61.300 0.143 0.000 1.220 680 I CB -0.185 37.868 38.000 0.089 0.000 1.027 680 I HN 0.089 nan 8.210 nan 0.000 0.428 681 E N 4.044 124.373 120.200 0.215 0.000 2.493 681 E HA 0.154 4.503 4.350 -0.001 0.000 0.255 681 E C -2.072 174.591 176.600 0.105 0.000 0.999 681 E CA -1.483 55.011 56.400 0.157 0.000 0.934 681 E CB 0.102 29.862 29.700 0.100 0.000 0.940 681 E HN 0.253 nan 8.360 nan 0.000 0.473 682 P HA 0.101 nan 4.420 nan 0.000 0.266 682 P C -0.124 177.185 177.300 0.014 0.000 1.193 682 P CA 0.161 63.296 63.100 0.058 0.000 0.770 682 P CB 0.826 32.512 31.700 -0.023 0.000 0.836 683 G N 0.695 109.507 108.800 0.020 0.000 2.543 683 G HA2 0.375 4.334 3.960 -0.001 0.000 0.290 683 G HA3 0.375 4.334 3.960 -0.001 0.000 0.290 683 G C -0.572 174.281 174.900 -0.078 0.000 1.310 683 G CA -0.669 44.428 45.100 -0.006 0.000 1.025 683 G HN 0.393 nan 8.290 nan 0.000 0.502 684 V N -0.302 119.587 119.914 -0.042 0.000 2.599 684 V HA 0.206 4.325 4.120 -0.001 0.000 0.300 684 V C 0.207 176.250 176.094 -0.086 0.000 1.034 684 V CA -0.001 62.276 62.300 -0.039 0.000 1.115 684 V CB 0.861 32.689 31.823 0.008 0.000 0.934 684 V HN 0.368 nan 8.190 nan 0.000 0.485 685 V N 4.512 124.367 119.914 -0.099 0.000 2.540 685 V HA 0.376 4.495 4.120 -0.001 0.000 0.302 685 V C 0.033 176.111 176.094 -0.027 0.000 1.035 685 V CA -0.583 61.648 62.300 -0.114 0.000 0.873 685 V CB 1.705 33.397 31.823 -0.219 0.000 0.992 685 V HN 1.001 nan 8.190 nan 0.000 0.428 686 C N 2.787 122.084 119.300 -0.004 0.000 2.351 686 C HA 0.670 5.129 4.460 -0.001 0.000 0.359 686 C C 1.656 176.653 174.990 0.012 0.000 1.193 686 C CA 0.267 59.289 59.018 0.008 0.000 2.270 686 C CB 1.433 29.183 27.740 0.016 0.000 2.369 686 C HN 1.038 nan 8.230 nan 0.000 0.553 687 A N 0.737 123.567 122.820 0.015 0.000 2.095 687 A HA 0.452 4.771 4.320 -0.001 0.000 0.212 687 A C 1.607 179.212 177.584 0.035 0.000 1.162 687 A CA 1.024 53.071 52.037 0.017 0.000 0.753 687 A CB -0.704 18.300 19.000 0.006 0.000 0.840 687 A HN 2.106 nan 8.150 nan 0.000 0.468 688 G N -0.865 107.961 108.800 0.044 0.000 2.160 688 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.244 688 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.244 688 G C 0.019 174.949 174.900 0.051 0.000 1.022 688 G CA 0.486 45.607 45.100 0.035 0.000 0.741 688 G HN 0.996 nan 8.290 nan 0.000 0.508 689 H N 0.679 119.738 119.070 -0.018 0.000 2.683 689 H HA 0.497 5.053 4.556 -0.001 0.000 0.339 689 H C -0.027 175.295 175.328 -0.011 0.000 1.081 689 H CA -0.005 56.034 56.048 -0.015 0.000 1.432 689 H CB 1.139 30.898 29.762 -0.004 0.000 1.462 689 H HN 0.095 nan 8.280 nan 0.000 0.557 690 D N 3.478 123.507 120.400 -0.618 0.000 2.393 690 D HA 0.012 4.652 4.640 -0.001 0.000 0.232 690 D C 0.109 176.133 176.300 -0.460 0.000 1.192 690 D CA -0.047 53.714 54.000 -0.399 0.000 0.882 690 D CB 0.109 40.738 40.800 -0.284 0.000 1.038 690 D HN 0.587 nan 8.370 nan 0.000 0.499 691 N N 3.013 121.618 118.700 -0.157 0.000 2.446 691 N HA -0.079 4.660 4.740 -0.001 0.000 0.179 691 N C 0.444 175.944 175.510 -0.017 0.000 1.054 691 N CA 0.260 53.311 53.050 0.001 0.000 0.905 691 N CB 0.144 38.684 38.487 0.089 0.000 0.973 691 N HN 0.388 nan 8.380 nan 0.000 0.448 692 N N 0.601 119.274 118.700 -0.046 0.000 2.449 692 N HA -0.029 4.711 4.740 -0.001 0.000 0.191 692 N C -0.207 175.281 175.510 -0.037 0.000 1.161 692 N CA 0.258 53.288 53.050 -0.032 0.000 0.863 692 N CB 0.235 38.703 38.487 -0.032 0.000 0.980 692 N HN 0.197 nan 8.380 nan 0.000 0.458 693 Q N 0.414 120.182 119.800 -0.054 0.000 2.312 693 Q HA 0.438 4.778 4.340 -0.001 0.000 0.263 693 Q C -2.616 173.382 176.000 -0.004 0.000 0.995 693 Q CA -2.370 53.407 55.803 -0.044 0.000 0.853 693 Q CB 1.291 29.978 28.738 -0.085 0.000 1.300 693 Q HN -0.063 nan 8.270 nan 0.000 0.448 694 P HA -0.011 nan 4.420 nan 0.000 0.265 694 P C -1.022 176.328 177.300 0.084 0.000 1.187 694 P CA 0.144 63.272 63.100 0.046 0.000 0.766 694 P CB 0.486 32.211 31.700 0.040 0.000 0.820 695 D N 0.734 121.214 120.400 0.133 0.000 2.399 695 D HA 0.254 4.893 4.640 -0.001 0.000 0.241 695 D C 0.388 176.771 176.300 0.137 0.000 1.133 695 D CA 0.639 54.733 54.000 0.156 0.000 0.890 695 D CB 0.411 41.336 40.800 0.208 0.000 1.201 695 D HN 0.383 nan 8.370 nan 0.000 0.432 696 S N 0.418 116.186 115.700 0.113 0.000 2.596 696 S HA 0.280 4.750 4.470 -0.001 0.000 0.270 696 S C 0.310 174.988 174.600 0.130 0.000 1.155 696 S CA -0.876 57.395 58.200 0.119 0.000 0.827 696 S CB 0.867 64.127 63.200 0.100 0.000 1.130 696 S HN 0.266 nan 8.310 nan 0.000 0.467 697 F N 2.190 122.150 119.950 0.017 0.000 2.075 697 F HA 0.136 4.663 4.527 -0.001 0.000 0.297 697 F C 2.517 178.338 175.800 0.035 0.000 1.113 697 F CA 2.239 60.252 58.000 0.022 0.000 1.218 697 F CB -1.052 37.960 39.000 0.020 0.000 0.984 697 F HN 0.856 nan 8.300 nan 0.000 0.472 698 A N 0.653 123.444 122.820 -0.049 0.000 1.873 698 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 698 A C 2.456 179.949 177.584 -0.151 0.000 1.193 698 A CA 2.505 54.450 52.037 -0.153 0.000 0.629 698 A CB -1.705 17.297 19.000 0.003 0.000 0.826 698 A HN 0.571 nan 8.150 nan 0.000 0.447 699 A N -0.504 122.289 122.820 -0.044 0.000 1.877 699 A HA -0.014 4.306 4.320 -0.001 0.000 0.216 699 A C 2.219 179.828 177.584 0.042 0.000 1.186 699 A CA 1.501 53.548 52.037 0.018 0.000 0.620 699 A CB -0.635 18.413 19.000 0.079 0.000 0.822 699 A HN 0.479 nan 8.150 nan 0.000 0.443 700 L N -0.692 120.532 121.223 0.002 0.000 1.994 700 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 700 L C 2.515 179.311 176.870 -0.123 0.000 1.071 700 L CA 0.835 55.646 54.840 -0.047 0.000 0.745 700 L CB -0.513 41.525 42.059 -0.035 0.000 0.892 700 L HN 0.298 nan 8.230 nan 0.000 0.431 701 L N -0.663 120.401 121.223 -0.264 0.000 2.093 701 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 701 L C 2.674 179.350 176.870 -0.324 0.000 1.085 701 L CA 1.521 56.160 54.840 -0.336 0.000 0.755 701 L CB -1.072 40.644 42.059 -0.572 0.000 0.904 701 L HN 0.240 nan 8.230 nan 0.000 0.435 702 S N -0.624 114.914 115.700 -0.270 0.000 2.383 702 S HA -0.125 4.344 4.470 -0.001 0.000 0.227 702 S C 2.181 176.688 174.600 -0.155 0.000 1.026 702 S CA 1.304 59.372 58.200 -0.220 0.000 0.981 702 S CB 0.063 63.181 63.200 -0.136 0.000 0.818 702 S HN 0.395 nan 8.310 nan 0.000 0.472 703 S N 1.565 117.213 115.700 -0.087 0.000 2.368 703 S HA 0.099 4.568 4.470 -0.001 0.000 0.224 703 S C 1.795 176.316 174.600 -0.132 0.000 1.029 703 S CA 0.733 58.910 58.200 -0.038 0.000 0.988 703 S CB -0.352 62.902 63.200 0.089 0.000 0.838 703 S HN 0.351 nan 8.310 nan 0.000 0.462 704 L N 1.750 122.841 121.223 -0.221 0.000 2.083 704 L HA -0.150 4.190 4.340 -0.001 0.000 0.209 704 L C 2.219 178.960 176.870 -0.215 0.000 1.083 704 L CA 0.889 55.544 54.840 -0.308 0.000 0.752 704 L CB -0.577 41.224 42.059 -0.431 0.000 0.899 704 L HN 0.276 nan 8.230 nan 0.000 0.433 705 N N -0.211 118.346 118.700 -0.238 0.000 2.142 705 N HA -0.214 4.526 4.740 -0.001 0.000 0.186 705 N C 1.817 177.243 175.510 -0.140 0.000 1.023 705 N CA 1.210 54.119 53.050 -0.236 0.000 0.852 705 N CB -0.152 38.058 38.487 -0.463 0.000 0.998 705 N HN 0.275 nan 8.380 nan 0.000 0.424 706 E N 1.179 121.306 120.200 -0.121 0.000 2.077 706 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 706 E C 1.860 178.434 176.600 -0.044 0.000 0.989 706 E CA 0.584 56.944 56.400 -0.067 0.000 0.800 706 E CB -0.486 29.185 29.700 -0.048 0.000 0.746 706 E HN 0.200 nan 8.360 nan 0.000 0.452 707 L N -0.025 121.165 121.223 -0.055 0.000 2.131 707 L HA 0.042 4.382 4.340 -0.001 0.000 0.210 707 L C 2.110 178.976 176.870 -0.006 0.000 1.092 707 L CA 2.289 57.111 54.840 -0.030 0.000 0.759 707 L CB -0.981 41.044 42.059 -0.057 0.000 0.903 707 L HN 0.252 nan 8.230 nan 0.000 0.435 708 G N -1.232 107.557 108.800 -0.018 0.000 2.404 708 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.215 708 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.215 708 G C 1.457 176.332 174.900 -0.041 0.000 1.174 708 G CA 0.786 45.891 45.100 0.008 0.000 0.780 708 G HN 0.459 nan 8.290 nan 0.000 0.537 709 E N 0.678 120.845 120.200 -0.055 0.000 2.038 709 E HA -0.123 4.226 4.350 -0.001 0.000 0.195 709 E C 2.648 179.243 176.600 -0.008 0.000 1.000 709 E CA 1.236 57.603 56.400 -0.054 0.000 0.803 709 E CB -0.185 29.492 29.700 -0.038 0.000 0.750 709 E HN 0.414 nan 8.360 nan 0.000 0.448 710 R N -0.216 120.297 120.500 0.021 0.000 2.083 710 R HA -0.144 4.195 4.340 -0.001 0.000 0.237 710 R C 2.548 178.940 176.300 0.153 0.000 1.137 710 R CA 1.545 57.693 56.100 0.079 0.000 0.951 710 R CB -0.353 29.990 30.300 0.070 0.000 0.851 710 R HN 0.276 nan 8.270 nan 0.000 0.434 711 Q N 0.654 120.514 119.800 0.100 0.000 2.124 711 Q HA -0.139 4.201 4.340 -0.001 0.000 0.202 711 Q C 2.216 178.295 176.000 0.132 0.000 0.977 711 Q CA 1.015 56.887 55.803 0.115 0.000 0.850 711 Q CB -0.338 28.450 28.738 0.082 0.000 0.901 711 Q HN 0.202 nan 8.270 nan 0.000 0.429 712 L N 0.265 121.527 121.223 0.064 0.000 2.013 712 L HA -0.182 4.158 4.340 -0.001 0.000 0.212 712 L C 2.304 179.205 176.870 0.051 0.000 1.073 712 L CA 1.432 56.286 54.840 0.023 0.000 0.753 712 L CB -0.824 41.170 42.059 -0.107 0.000 0.890 712 L HN -0.033 nan 8.230 nan 0.000 0.432 713 V N -0.628 119.311 119.914 0.042 0.000 2.282 713 V HA -0.390 3.730 4.120 -0.001 0.000 0.249 713 V C 2.427 178.517 176.094 -0.007 0.000 1.057 713 V CA 2.318 64.617 62.300 -0.002 0.000 1.032 713 V CB -0.903 30.897 31.823 -0.039 0.000 0.645 713 V HN 0.586 nan 8.190 nan 0.000 0.447 714 H N -0.965 118.127 119.070 0.036 0.000 2.357 714 H HA -0.078 4.478 4.556 -0.001 0.000 0.301 714 H C 2.150 177.538 175.328 0.102 0.000 1.082 714 H CA 1.671 57.752 56.048 0.056 0.000 1.342 714 H CB -0.335 29.446 29.762 0.033 0.000 1.389 714 H HN 0.236 nan 8.280 nan 0.000 0.511 715 V N -0.068 119.974 119.914 0.213 0.000 2.407 715 V HA -0.230 3.890 4.120 -0.001 0.000 0.248 715 V C 2.325 178.570 176.094 0.251 0.000 1.055 715 V CA 1.457 63.895 62.300 0.231 0.000 1.049 715 V CB -0.549 31.379 31.823 0.175 0.000 0.662 715 V HN 0.264 nan 8.190 nan 0.000 0.455 716 V N -0.123 119.869 119.914 0.130 0.000 2.295 716 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 716 V C 2.412 178.519 176.094 0.020 0.000 1.049 716 V CA 2.103 64.437 62.300 0.058 0.000 1.024 716 V CB -0.672 31.171 31.823 0.033 0.000 0.648 716 V HN 0.551 nan 8.190 nan 0.000 0.447 717 K N -1.208 119.219 120.400 0.046 0.000 2.148 717 K HA -0.226 4.094 4.320 -0.001 0.000 0.204 717 K C 1.911 178.541 176.600 0.049 0.000 1.050 717 K CA 1.797 58.099 56.287 0.025 0.000 0.942 717 K CB -0.292 32.214 32.500 0.009 0.000 0.724 717 K HN 0.641 nan 8.250 nan 0.000 0.446 718 W N 1.774 123.028 121.300 -0.076 0.000 2.378 718 W HA -0.168 4.492 4.660 -0.001 0.000 0.313 718 W C 2.210 178.614 176.519 -0.192 0.000 1.197 718 W CA 1.942 59.235 57.345 -0.088 0.000 1.304 718 W CB -0.524 28.906 29.460 -0.050 0.000 1.148 718 W HN 0.036 nan 8.180 nan 0.000 0.494 719 A N 0.833 123.392 122.820 -0.436 0.000 1.883 719 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 719 A C 1.970 178.825 177.584 -1.216 0.000 1.186 719 A CA 2.179 53.569 52.037 -1.078 0.000 0.624 719 A CB -0.895 17.573 19.000 -0.887 0.000 0.822 719 A HN 0.404 nan 8.150 nan 0.000 0.444 720 K N -0.577 119.429 120.400 -0.656 0.000 2.360 720 K HA -0.006 4.314 4.320 -0.001 0.000 0.201 720 K C 1.678 178.210 176.600 -0.113 0.000 1.046 720 K CA 0.852 57.003 56.287 -0.226 0.000 0.945 720 K CB -0.192 32.300 32.500 -0.014 0.000 0.750 720 K HN 0.473 nan 8.250 nan 0.000 0.464 721 A N 0.595 123.279 122.820 -0.225 0.000 2.308 721 A HA 0.168 4.487 4.320 -0.001 0.000 0.217 721 A C 0.636 178.118 177.584 -0.171 0.000 1.216 721 A CA -0.190 51.762 52.037 -0.141 0.000 0.864 721 A CB 0.089 19.023 19.000 -0.111 0.000 0.902 721 A HN 0.074 nan 8.150 nan 0.000 0.499 722 L N 0.820 121.871 121.223 -0.285 0.000 2.439 722 L HA 0.215 4.555 4.340 -0.001 0.000 0.269 722 L C -2.238 174.708 176.870 0.127 0.000 1.179 722 L CA -1.900 52.850 54.840 -0.149 0.000 0.828 722 L CB 0.434 42.338 42.059 -0.259 0.000 1.106 722 L HN 0.025 nan 8.230 nan 0.000 0.467 723 P HA 0.007 nan 4.420 nan 0.000 0.260 723 P C 0.651 178.121 177.300 0.284 0.000 1.185 723 P CA 0.834 64.065 63.100 0.219 0.000 0.763 723 P CB 0.591 32.431 31.700 0.232 0.000 0.776 724 G N 3.028 111.933 108.800 0.175 0.000 2.189 724 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.267 724 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.267 724 G C 0.844 175.836 174.900 0.154 0.000 0.975 724 G CA 0.264 45.443 45.100 0.130 0.000 0.644 724 G HN 0.503 nan 8.290 nan 0.000 0.537 725 F N 1.244 121.247 119.950 0.088 0.000 2.161 725 F HA 0.047 4.573 4.527 -0.001 0.000 0.300 725 F C 2.496 178.315 175.800 0.032 0.000 1.089 725 F CA 2.051 60.105 58.000 0.091 0.000 1.282 725 F CB -0.022 39.013 39.000 0.059 0.000 1.010 725 F HN 0.142 nan 8.300 nan 0.000 0.485 726 R N 0.898 121.441 120.500 0.071 0.000 2.328 726 R HA -0.073 4.267 4.340 -0.001 0.000 0.207 726 R C 1.668 177.856 176.300 -0.187 0.000 1.056 726 R CA 0.681 56.745 56.100 -0.060 0.000 1.016 726 R CB -0.917 29.387 30.300 0.006 0.000 0.872 726 R HN 0.302 nan 8.270 nan 0.000 0.471 727 N N -0.005 118.570 118.700 -0.208 0.000 2.244 727 N HA -0.069 4.671 4.740 -0.001 0.000 0.183 727 N C 0.243 175.462 175.510 -0.484 0.000 1.016 727 N CA 0.568 53.400 53.050 -0.364 0.000 0.866 727 N CB -0.085 38.227 38.487 -0.291 0.000 0.980 727 N HN 0.189 nan 8.380 nan 0.000 0.430 728 L N 1.436 122.465 121.223 -0.324 0.000 2.506 728 L HA -0.037 4.303 4.340 -0.001 0.000 0.281 728 L C 1.243 178.018 176.870 -0.160 0.000 1.228 728 L CA -0.076 54.646 54.840 -0.195 0.000 0.850 728 L CB 0.132 42.037 42.059 -0.256 0.000 1.110 728 L HN 0.321 nan 8.230 nan 0.000 0.496 729 H N 1.861 120.881 119.070 -0.084 0.000 2.871 729 H HA -0.002 4.554 4.556 -0.001 0.000 0.355 729 H C 0.975 176.258 175.328 -0.075 0.000 1.092 729 H CA 0.165 56.182 56.048 -0.051 0.000 1.420 729 H CB 1.493 31.278 29.762 0.038 0.000 1.400 729 H HN 0.500 nan 8.280 nan 0.000 0.604 730 V N 1.717 121.513 119.914 -0.196 0.000 2.392 730 V HA -0.225 3.895 4.120 -0.001 0.000 0.249 730 V C 1.619 177.822 176.094 0.181 0.000 1.059 730 V CA 2.119 64.405 62.300 -0.023 0.000 1.051 730 V CB -0.246 31.509 31.823 -0.114 0.000 0.658 730 V HN 0.629 nan 8.190 nan 0.000 0.455 731 D N 0.395 121.088 120.400 0.487 0.000 2.183 731 D HA -0.108 4.531 4.640 -0.001 0.000 0.203 731 D C 1.872 178.230 176.300 0.097 0.000 0.969 731 D CA 1.549 55.669 54.000 0.201 0.000 0.842 731 D CB -0.251 40.590 40.800 0.069 0.000 0.957 731 D HN 0.530 nan 8.370 nan 0.000 0.484 732 D N 0.538 121.012 120.400 0.123 0.000 2.234 732 D HA -0.058 4.581 4.640 -0.001 0.000 0.205 732 D C 2.045 178.382 176.300 0.062 0.000 0.962 732 D CA 0.432 54.474 54.000 0.069 0.000 0.855 732 D CB -0.004 40.852 40.800 0.093 0.000 0.951 732 D HN 0.319 nan 8.370 nan 0.000 0.500 733 Q N 0.041 119.847 119.800 0.010 0.000 2.046 733 Q HA -0.080 4.260 4.340 -0.001 0.000 0.200 733 Q C 2.205 178.325 176.000 0.199 0.000 0.975 733 Q CA 0.882 56.675 55.803 -0.017 0.000 0.836 733 Q CB -0.067 28.610 28.738 -0.102 0.000 0.896 733 Q HN 0.255 nan 8.270 nan 0.000 0.428 734 M N 0.023 119.689 119.600 0.110 0.000 2.175 734 M HA -0.139 4.340 4.480 -0.001 0.000 0.264 734 M C 2.058 178.342 176.300 -0.027 0.000 1.063 734 M CA 1.422 56.762 55.300 0.066 0.000 1.119 734 M CB -0.075 32.543 32.600 0.031 0.000 1.377 734 M HN 0.237 nan 8.290 nan 0.000 0.415 735 A N 0.095 122.870 122.820 -0.075 0.000 1.858 735 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 735 A C 2.023 179.441 177.584 -0.276 0.000 1.190 735 A CA 2.236 54.096 52.037 -0.295 0.000 0.617 735 A CB -1.463 17.470 19.000 -0.111 0.000 0.827 735 A HN 0.540 nan 8.150 nan 0.000 0.443 736 V N -1.554 118.393 119.914 0.054 0.000 2.469 736 V HA -0.231 3.888 4.120 -0.001 0.000 0.251 736 V C 2.244 178.433 176.094 0.158 0.000 1.064 736 V CA 1.997 64.412 62.300 0.191 0.000 1.066 736 V CB -1.000 31.017 31.823 0.324 0.000 0.667 736 V HN 0.499 nan 8.190 nan 0.000 0.461 737 I N -0.073 120.586 120.570 0.148 0.000 2.233 737 I HA -0.202 3.968 4.170 -0.001 0.000 0.243 737 I C 2.942 179.195 176.117 0.226 0.000 1.093 737 I CA 1.725 63.130 61.300 0.176 0.000 1.380 737 I CB -0.409 37.686 38.000 0.158 0.000 1.067 737 I HN 0.303 nan 8.210 nan 0.000 0.413 738 Q N -0.300 119.540 119.800 0.067 0.000 2.226 738 Q HA -0.198 4.141 4.340 -0.001 0.000 0.204 738 Q C 1.756 177.932 176.000 0.294 0.000 0.975 738 Q CA 1.500 57.365 55.803 0.104 0.000 0.866 738 Q CB 0.084 28.714 28.738 -0.179 0.000 0.915 738 Q HN 0.527 nan 8.270 nan 0.000 0.440 739 Y N -1.459 118.989 120.300 0.248 0.000 2.503 739 Y HA 0.040 4.589 4.550 -0.001 0.000 0.277 739 Y C 2.341 178.271 175.900 0.051 0.000 1.102 739 Y CA 0.720 58.889 58.100 0.114 0.000 1.261 739 Y CB 0.010 38.495 38.460 0.042 0.000 1.096 739 Y HN 0.083 nan 8.280 nan 0.000 0.546 740 S N 0.003 115.845 115.700 0.236 0.000 2.540 740 S HA -0.046 4.424 4.470 -0.001 0.000 0.218 740 S C 1.659 176.298 174.600 0.066 0.000 0.977 740 S CA -0.250 58.016 58.200 0.109 0.000 0.918 740 S CB -0.957 62.303 63.200 0.101 0.000 0.806 740 S HN 0.590 nan 8.310 nan 0.000 0.496 741 W N 1.245 122.628 121.300 0.140 0.000 2.321 741 W HA -0.174 4.486 4.660 -0.000 0.000 0.306 741 W C 1.619 178.209 176.519 0.118 0.000 1.217 741 W CA 1.079 58.493 57.345 0.115 0.000 1.257 741 W CB -1.248 28.278 29.460 0.111 0.000 1.145 741 W HN 0.384 nan 8.180 nan 0.000 0.509 742 M N 2.688 121.788 119.600 -0.833 0.000 2.065 742 M HA -0.012 4.468 4.480 -0.001 0.000 0.259 742 M C 2.492 178.642 176.300 -0.251 0.000 1.071 742 M CA 3.070 57.944 55.300 -0.710 0.000 1.109 742 M CB -1.402 30.605 32.600 -0.989 0.000 1.313 742 M HN 0.043 nan 8.290 nan 0.000 0.408 743 G N -0.269 108.413 108.800 -0.197 0.000 2.418 743 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.217 743 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.217 743 G C 1.566 176.488 174.900 0.037 0.000 1.158 743 G CA 1.133 46.193 45.100 -0.067 0.000 0.771 743 G HN 0.496 nan 8.290 nan 0.000 0.545 744 L N -0.212 121.029 121.223 0.030 0.000 1.989 744 L HA -0.130 4.209 4.340 -0.001 0.000 0.211 744 L C 3.170 180.102 176.870 0.104 0.000 1.071 744 L CA 1.503 56.376 54.840 0.055 0.000 0.749 744 L CB -0.331 41.747 42.059 0.032 0.000 0.890 744 L HN 0.239 nan 8.230 nan 0.000 0.431 745 M N -1.243 118.424 119.600 0.112 0.000 2.117 745 M HA -0.194 4.285 4.480 -0.001 0.000 0.262 745 M C 2.267 178.653 176.300 0.144 0.000 1.065 745 M CA 1.375 56.755 55.300 0.134 0.000 1.114 745 M CB -0.395 32.326 32.600 0.202 0.000 1.361 745 M HN 0.107 nan 8.290 nan 0.000 0.408 746 V N -0.298 119.696 119.914 0.133 0.000 2.427 746 V HA -0.249 3.870 4.120 -0.001 0.000 0.248 746 V C 2.107 178.328 176.094 0.212 0.000 1.051 746 V CA 1.698 64.079 62.300 0.135 0.000 1.048 746 V CB -0.742 31.129 31.823 0.081 0.000 0.666 746 V HN 0.340 nan 8.190 nan 0.000 0.456 747 F N 1.339 121.362 119.950 0.122 0.000 2.186 747 F HA -0.065 4.462 4.527 -0.001 0.000 0.299 747 F C 2.248 178.253 175.800 0.341 0.000 1.090 747 F CA 1.262 59.413 58.000 0.251 0.000 1.307 747 F CB -0.414 38.706 39.000 0.199 0.000 1.019 747 F HN 0.078 nan 8.300 nan 0.000 0.489 748 A N 0.171 123.164 122.820 0.288 0.000 1.968 748 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 748 A C 2.284 179.907 177.584 0.064 0.000 1.169 748 A CA 1.394 53.566 52.037 0.225 0.000 0.638 748 A CB -0.763 18.336 19.000 0.165 0.000 0.812 748 A HN 0.450 nan 8.150 nan 0.000 0.446 749 M N 0.368 120.002 119.600 0.057 0.000 2.117 749 M HA -0.108 4.372 4.480 -0.001 0.000 0.262 749 M C 2.030 178.275 176.300 -0.091 0.000 1.065 749 M CA 2.001 57.289 55.300 -0.020 0.000 1.114 749 M CB -1.357 31.233 32.600 -0.018 0.000 1.361 749 M HN 0.375 nan 8.290 nan 0.000 0.408 750 G N -0.246 108.540 108.800 -0.024 0.000 2.418 750 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.217 750 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.217 750 G C 1.474 176.300 174.900 -0.124 0.000 1.158 750 G CA 0.686 45.804 45.100 0.031 0.000 0.771 750 G HN 0.712 nan 8.290 nan 0.000 0.545 751 W N 1.597 122.484 121.300 -0.688 0.000 2.355 751 W HA -0.072 4.588 4.660 -0.001 0.000 0.309 751 W C 2.603 178.724 176.519 -0.663 0.000 1.206 751 W CA 1.229 57.872 57.345 -1.169 0.000 1.284 751 W CB -0.098 28.305 29.460 -1.761 0.000 1.145 751 W HN 0.171 nan 8.180 nan 0.000 0.502 752 R N 0.198 120.434 120.500 -0.441 0.000 2.091 752 R HA -0.146 4.193 4.340 -0.001 0.000 0.238 752 R C 2.462 178.443 176.300 -0.531 0.000 1.136 752 R CA 1.967 57.767 56.100 -0.499 0.000 0.959 752 R CB -0.790 29.346 30.300 -0.274 0.000 0.856 752 R HN 0.053 nan 8.270 nan 0.000 0.437 753 S N 0.621 116.124 115.700 -0.328 0.000 2.382 753 S HA -0.147 4.322 4.470 -0.001 0.000 0.228 753 S C 1.476 175.912 174.600 -0.272 0.000 1.027 753 S CA 1.198 59.256 58.200 -0.236 0.000 0.991 753 S CB -0.273 62.826 63.200 -0.167 0.000 0.823 753 S HN 0.304 nan 8.310 nan 0.000 0.469 754 F N 2.905 122.563 119.950 -0.487 0.000 2.113 754 F HA -0.119 4.407 4.527 -0.001 0.000 0.297 754 F C 2.656 178.090 175.800 -0.610 0.000 1.103 754 F CA 1.921 59.613 58.000 -0.513 0.000 1.248 754 F CB -1.180 37.486 39.000 -0.556 0.000 0.999 754 F HN 0.285 nan 8.300 nan 0.000 0.475 755 T N -2.074 111.810 114.554 -1.115 0.000 2.904 755 T HA -0.088 4.262 4.350 -0.001 0.000 0.267 755 T C 1.641 175.882 174.700 -0.765 0.000 1.059 755 T CA 1.613 63.032 62.100 -1.134 0.000 1.137 755 T CB -0.899 67.303 68.868 -1.110 0.000 0.879 755 T HN 0.476 nan 8.240 nan 0.000 0.467 756 N N 0.954 119.246 118.700 -0.680 0.000 2.278 756 N HA 0.092 4.831 4.740 -0.001 0.000 0.181 756 N C 1.095 176.380 175.510 -0.375 0.000 1.023 756 N CA 1.171 53.883 53.050 -0.564 0.000 0.862 756 N CB 0.337 38.304 38.487 -0.866 0.000 1.003 756 N HN 0.443 nan 8.380 nan 0.000 0.431 757 V N -2.265 117.456 119.914 -0.321 0.000 3.017 757 V HA 0.278 4.397 4.120 -0.001 0.000 0.354 757 V C 0.096 176.074 176.094 -0.194 0.000 1.389 757 V CA -0.638 61.546 62.300 -0.194 0.000 1.163 757 V CB -0.533 31.243 31.823 -0.078 0.000 1.178 757 V HN 0.320 nan 8.190 nan 0.000 0.547 758 N N 1.915 120.437 118.700 -0.295 0.000 2.708 758 N HA -0.309 4.431 4.740 -0.001 0.000 0.251 758 N C 0.616 176.071 175.510 -0.091 0.000 1.017 758 N CA 0.639 53.555 53.050 -0.222 0.000 0.742 758 N CB -0.678 37.705 38.487 -0.174 0.000 0.943 758 N HN 0.866 nan 8.380 nan 0.000 0.539 759 S N -2.464 113.179 115.700 -0.096 0.000 3.270 759 S HA -0.246 4.224 4.470 -0.001 0.000 0.293 759 S C 1.133 175.686 174.600 -0.079 0.000 1.278 759 S CA 1.271 59.417 58.200 -0.090 0.000 1.038 759 S CB -0.771 62.357 63.200 -0.119 0.000 1.218 759 S HN 0.608 nan 8.310 nan 0.000 0.659 760 R N 0.142 120.603 120.500 -0.065 0.000 2.096 760 R HA 0.244 4.583 4.340 -0.001 0.000 0.235 760 R C 0.951 177.241 176.300 -0.017 0.000 1.127 760 R CA 1.636 57.716 56.100 -0.034 0.000 0.968 760 R CB -0.004 30.279 30.300 -0.028 0.000 0.861 760 R HN 0.677 nan 8.270 nan 0.000 0.440 761 M N -1.435 118.151 119.600 -0.023 0.000 2.716 761 M HA 0.342 4.822 4.480 -0.001 0.000 0.278 761 M C -1.197 175.067 176.300 -0.061 0.000 1.281 761 M CA -0.896 54.402 55.300 -0.004 0.000 0.814 761 M CB 2.313 34.937 32.600 0.041 0.000 1.719 761 M HN -0.252 nan 8.290 nan 0.000 0.457 762 L N 1.593 122.753 121.223 -0.104 0.000 2.261 762 L HA 0.278 4.618 4.340 -0.001 0.000 0.289 762 L C -1.170 175.471 176.870 -0.381 0.000 1.059 762 L CA -0.350 54.264 54.840 -0.376 0.000 0.816 762 L CB 0.117 41.767 42.059 -0.683 0.000 1.191 762 L HN 0.554 nan 8.230 nan 0.000 0.431 763 Y N 3.885 123.941 120.300 -0.406 0.000 2.714 763 Y HA 0.175 4.725 4.550 -0.001 0.000 0.333 763 Y C 0.667 176.405 175.900 -0.269 0.000 1.220 763 Y CA -0.366 57.583 58.100 -0.251 0.000 1.513 763 Y CB -0.040 38.301 38.460 -0.197 0.000 1.435 763 Y HN 0.461 nan 8.280 nan 0.000 0.489 764 F N 2.332 122.210 119.950 -0.120 0.000 2.146 764 F HA 0.108 4.634 4.527 -0.000 0.000 0.298 764 F C 1.447 177.189 175.800 -0.096 0.000 1.096 764 F CA 1.172 59.094 58.000 -0.129 0.000 1.275 764 F CB -0.297 38.556 39.000 -0.245 0.000 1.008 764 F HN 0.417 nan 8.300 nan 0.000 0.480 765 A N -1.957 120.829 122.820 -0.058 0.000 2.599 765 A HA 0.507 4.827 4.320 -0.001 0.000 0.290 765 A C -2.123 175.203 177.584 -0.431 0.000 1.101 765 A CA -1.039 50.930 52.037 -0.113 0.000 0.674 765 A CB 0.215 19.202 19.000 -0.021 0.000 1.277 765 A HN -0.153 nan 8.150 nan 0.000 0.419 766 P HA -0.146 nan 4.420 nan 0.000 0.216 766 P C 0.367 177.558 177.300 -0.182 0.000 1.153 766 P CA 1.984 64.965 63.100 -0.199 0.000 0.858 766 P CB 0.072 31.779 31.700 0.012 0.000 0.789 767 D N -1.800 118.547 120.400 -0.088 0.000 2.358 767 D HA 0.094 4.733 4.640 -0.001 0.000 0.224 767 D C 0.104 176.412 176.300 0.013 0.000 1.123 767 D CA 0.003 53.996 54.000 -0.012 0.000 0.833 767 D CB -0.309 40.514 40.800 0.038 0.000 0.946 767 D HN 0.103 nan 8.370 nan 0.000 0.505 768 L N 0.959 122.142 121.223 -0.068 0.000 2.457 768 L HA 0.267 4.606 4.340 -0.001 0.000 0.259 768 L C -1.553 175.359 176.870 0.069 0.000 1.377 768 L CA -0.684 54.159 54.840 0.005 0.000 0.887 768 L CB 1.496 43.555 42.059 -0.001 0.000 1.085 768 L HN -0.211 nan 8.230 nan 0.000 0.509 769 V N 3.011 122.950 119.914 0.042 0.000 2.370 769 V HA 0.437 4.556 4.120 -0.001 0.000 0.279 769 V C -0.188 176.086 176.094 0.300 0.000 1.029 769 V CA -0.425 61.908 62.300 0.054 0.000 0.870 769 V CB 1.255 33.034 31.823 -0.073 0.000 0.984 769 V HN 0.294 nan 8.190 nan 0.000 0.451 770 F N 5.198 125.180 119.950 0.054 0.000 2.411 770 F HA 0.439 4.966 4.527 -0.001 0.000 0.355 770 F C 0.674 176.504 175.800 0.050 0.000 1.117 770 F CA -1.054 57.005 58.000 0.097 0.000 1.139 770 F CB 1.020 40.156 39.000 0.226 0.000 1.120 770 F HN 0.704 nan 8.300 nan 0.000 0.493 771 N N 1.604 120.385 118.700 0.135 0.000 2.530 771 N HA 0.199 4.938 4.740 -0.001 0.000 0.283 771 N C 0.683 176.276 175.510 0.138 0.000 1.238 771 N CA -0.578 52.541 53.050 0.116 0.000 0.971 771 N CB 0.405 38.949 38.487 0.094 0.000 1.195 771 N HN 0.366 nan 8.380 nan 0.000 0.583 772 E N -0.796 119.498 120.200 0.157 0.000 2.118 772 E HA -0.237 4.112 4.350 -0.001 0.000 0.195 772 E C 1.275 178.026 176.600 0.252 0.000 0.992 772 E CA 1.237 57.772 56.400 0.226 0.000 0.804 772 E CB -0.479 29.358 29.700 0.229 0.000 0.741 772 E HN 0.662 nan 8.360 nan 0.000 0.458 773 Y N 1.732 122.085 120.300 0.087 0.000 2.145 773 Y HA -0.202 4.347 4.550 -0.001 0.000 0.286 773 Y C 2.424 178.358 175.900 0.056 0.000 1.145 773 Y CA 1.843 59.982 58.100 0.064 0.000 1.148 773 Y CB -0.112 38.354 38.460 0.009 0.000 0.981 773 Y HN -0.114 nan 8.280 nan 0.000 0.507 774 R N -0.685 119.760 120.500 -0.091 0.000 2.092 774 R HA -0.164 4.175 4.340 -0.001 0.000 0.231 774 R C 2.391 178.517 176.300 -0.289 0.000 1.119 774 R CA 1.753 57.591 56.100 -0.438 0.000 0.970 774 R CB -0.330 29.403 30.300 -0.945 0.000 0.864 774 R HN 0.418 nan 8.270 nan 0.000 0.440 775 M N -1.050 118.578 119.600 0.047 0.000 2.106 775 M HA -0.242 4.238 4.480 -0.001 0.000 0.259 775 M C 2.211 178.697 176.300 0.309 0.000 1.068 775 M CA 1.866 57.328 55.300 0.271 0.000 1.100 775 M CB -0.382 32.309 32.600 0.151 0.000 1.351 775 M HN 0.266 nan 8.290 nan 0.000 0.404 776 H N 0.057 119.258 119.070 0.218 0.000 2.333 776 H HA -0.120 4.436 4.556 -0.001 0.000 0.302 776 H C 1.954 177.261 175.328 -0.034 0.000 1.075 776 H CA 1.874 57.990 56.048 0.114 0.000 1.348 776 H CB 0.097 29.827 29.762 -0.053 0.000 1.393 776 H HN 0.115 nan 8.280 nan 0.000 0.509 777 K N 0.376 120.682 120.400 -0.157 0.000 2.280 777 K HA -0.082 4.238 4.320 -0.001 0.000 0.202 777 K C 1.971 178.584 176.600 0.021 0.000 1.047 777 K CA 1.176 57.355 56.287 -0.179 0.000 0.942 777 K CB -0.108 32.207 32.500 -0.308 0.000 0.739 777 K HN 0.418 nan 8.250 nan 0.000 0.457 778 S N -0.012 115.739 115.700 0.086 0.000 2.561 778 S HA 0.011 4.480 4.470 -0.001 0.000 0.225 778 S C 0.454 175.290 174.600 0.394 0.000 0.977 778 S CA 0.189 58.569 58.200 0.301 0.000 0.926 778 S CB -0.330 63.091 63.200 0.367 0.000 0.769 778 S HN 0.404 nan 8.310 nan 0.000 0.533 779 R N 0.185 120.770 120.500 0.141 0.000 3.875 779 R HA -0.172 4.167 4.340 -0.001 0.000 0.321 779 R C 0.079 176.497 176.300 0.196 0.000 1.196 779 R CA 1.443 57.591 56.100 0.080 0.000 0.868 779 R CB -2.480 27.796 30.300 -0.040 0.000 1.333 779 R HN 0.822 nan 8.270 nan 0.000 0.522 780 M N -4.024 115.616 119.600 0.066 0.000 3.404 780 M HA 0.222 4.702 4.480 -0.001 0.000 0.398 780 M C 0.451 176.747 176.300 -0.006 0.000 1.599 780 M CA -0.571 54.636 55.300 -0.156 0.000 0.696 780 M CB 0.363 32.499 32.600 -0.772 0.000 1.427 780 M HN 0.023 nan 8.290 nan 0.000 0.502 781 Y N 2.377 122.672 120.300 -0.008 0.000 2.145 781 Y HA -0.240 4.310 4.550 -0.001 0.000 0.286 781 Y C 2.617 178.540 175.900 0.037 0.000 1.145 781 Y CA 2.897 61.022 58.100 0.042 0.000 1.148 781 Y CB 0.040 38.537 38.460 0.062 0.000 0.981 781 Y HN 0.683 nan 8.280 nan 0.000 0.507 782 S N -0.319 115.515 115.700 0.224 0.000 2.370 782 S HA -0.291 4.178 4.470 -0.001 0.000 0.226 782 S C 1.753 176.356 174.600 0.005 0.000 1.033 782 S CA 1.550 59.829 58.200 0.132 0.000 1.011 782 S CB -0.677 62.604 63.200 0.136 0.000 0.852 782 S HN 0.555 nan 8.310 nan 0.000 0.457 783 Q N 0.661 120.444 119.800 -0.029 0.000 2.079 783 Q HA 0.070 4.410 4.340 -0.001 0.000 0.200 783 Q C 2.518 178.472 176.000 -0.076 0.000 0.974 783 Q CA 1.625 57.391 55.803 -0.063 0.000 0.840 783 Q CB -1.103 27.554 28.738 -0.135 0.000 0.898 783 Q HN 0.674 nan 8.270 nan 0.000 0.430 784 C N -0.634 118.604 119.300 -0.103 0.000 2.429 784 C HA -0.094 4.366 4.460 -0.001 0.000 0.277 784 C C 2.582 177.482 174.990 -0.149 0.000 1.262 784 C CA 0.569 59.524 59.018 -0.104 0.000 1.733 784 C CB -0.821 26.866 27.740 -0.089 0.000 2.010 784 C HN 0.346 nan 8.230 nan 0.000 0.483 785 V N 0.737 120.519 119.914 -0.220 0.000 2.332 785 V HA -0.215 3.905 4.120 -0.001 0.000 0.248 785 V C 2.638 178.711 176.094 -0.035 0.000 1.055 785 V CA 2.085 64.292 62.300 -0.154 0.000 1.038 785 V CB -0.685 31.063 31.823 -0.124 0.000 0.651 785 V HN 0.399 nan 8.190 nan 0.000 0.450 786 R N -0.022 120.460 120.500 -0.030 0.000 2.083 786 R HA -0.123 4.217 4.340 -0.001 0.000 0.237 786 R C 2.256 178.573 176.300 0.029 0.000 1.137 786 R CA 2.038 58.140 56.100 0.004 0.000 0.951 786 R CB -0.537 29.758 30.300 -0.007 0.000 0.851 786 R HN 0.471 nan 8.270 nan 0.000 0.434 787 M N -0.700 118.893 119.600 -0.012 0.000 2.175 787 M HA -0.129 4.350 4.480 -0.001 0.000 0.264 787 M C 2.335 178.607 176.300 -0.046 0.000 1.063 787 M CA 1.670 56.956 55.300 -0.023 0.000 1.119 787 M CB -0.260 32.309 32.600 -0.053 0.000 1.377 787 M HN 0.121 nan 8.290 nan 0.000 0.415 788 R N -0.477 119.987 120.500 -0.060 0.000 2.115 788 R HA -0.175 4.164 4.340 -0.001 0.000 0.230 788 R C 2.338 178.584 176.300 -0.090 0.000 1.111 788 R CA 1.254 57.303 56.100 -0.084 0.000 0.976 788 R CB -0.396 29.857 30.300 -0.079 0.000 0.870 788 R HN 0.454 nan 8.270 nan 0.000 0.445 789 H N 0.553 119.560 119.070 -0.106 0.000 2.387 789 H HA -0.139 4.416 4.556 -0.001 0.000 0.299 789 H C 1.938 177.162 175.328 -0.174 0.000 1.090 789 H CA 1.657 57.643 56.048 -0.102 0.000 1.332 789 H CB 0.152 29.918 29.762 0.006 0.000 1.386 789 H HN 0.269 nan 8.280 nan 0.000 0.516 790 L N 0.403 121.598 121.223 -0.046 0.000 2.046 790 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 790 L C 2.784 179.466 176.870 -0.312 0.000 1.077 790 L CA 2.039 56.795 54.840 -0.141 0.000 0.747 790 L CB -1.084 40.966 42.059 -0.015 0.000 0.896 790 L HN 0.137 nan 8.230 nan 0.000 0.432 791 S N -1.069 114.536 115.700 -0.158 0.000 2.370 791 S HA -0.264 4.205 4.470 -0.001 0.000 0.226 791 S C 1.970 176.394 174.600 -0.293 0.000 1.033 791 S CA 1.660 59.842 58.200 -0.030 0.000 1.011 791 S CB -0.270 62.895 63.200 -0.059 0.000 0.852 791 S HN 0.696 nan 8.310 nan 0.000 0.457 792 Q N 0.206 119.659 119.800 -0.579 0.000 2.135 792 Q HA -0.121 4.218 4.340 -0.001 0.000 0.204 792 Q C 2.221 177.440 176.000 -1.302 0.000 0.981 792 Q CA 1.439 56.586 55.803 -1.094 0.000 0.856 792 Q CB -0.195 27.592 28.738 -1.586 0.000 0.902 792 Q HN 0.556 nan 8.270 nan 0.000 0.425 793 E N 0.243 119.889 120.200 -0.924 0.000 2.118 793 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 793 E C 1.763 178.062 176.600 -0.501 0.000 0.992 793 E CA 0.988 57.082 56.400 -0.510 0.000 0.804 793 E CB -0.225 29.235 29.700 -0.399 0.000 0.741 793 E HN 0.357 nan 8.360 nan 0.000 0.458 794 F N 0.666 120.281 119.950 -0.558 0.000 2.202 794 F HA -0.118 4.409 4.527 -0.001 0.000 0.301 794 F C 2.472 177.654 175.800 -1.030 0.000 1.082 794 F CA 1.366 58.944 58.000 -0.703 0.000 1.313 794 F CB -0.839 37.621 39.000 -0.900 0.000 1.024 794 F HN 0.083 nan 8.300 nan 0.000 0.495 795 G N -1.196 106.999 108.800 -1.008 0.000 2.408 795 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.213 795 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.213 795 G C 1.357 176.202 174.900 -0.092 0.000 1.177 795 G CA 0.290 45.067 45.100 -0.539 0.000 0.802 795 G HN 0.237 nan 8.290 nan 0.000 0.533 796 W N 0.886 122.090 121.300 -0.160 0.000 2.350 796 W HA 0.097 4.758 4.660 0.002 0.000 0.289 796 W C 2.127 178.604 176.519 -0.069 0.000 1.215 796 W CA 0.446 57.733 57.345 -0.097 0.000 1.236 796 W CB -0.816 28.572 29.460 -0.120 0.000 1.130 796 W HN 0.153 nan 8.180 nan 0.000 0.541 797 L N -0.165 121.134 121.223 0.128 0.000 2.607 797 L HA 0.096 4.436 4.340 -0.001 0.000 0.228 797 L C 0.720 177.646 176.870 0.093 0.000 1.123 797 L CA 0.209 55.103 54.840 0.090 0.000 0.890 797 L CB -0.650 41.439 42.059 0.050 0.000 1.103 797 L HN -0.074 nan 8.230 nan 0.000 0.468 798 Q N 1.229 121.080 119.800 0.084 0.000 2.452 798 Q HA -0.193 4.146 4.340 -0.001 0.000 0.318 798 Q C -0.290 175.813 176.000 0.171 0.000 1.386 798 Q CA 0.254 56.132 55.803 0.126 0.000 0.872 798 Q CB -1.197 27.617 28.738 0.127 0.000 1.151 798 Q HN 0.301 nan 8.270 nan 0.000 0.417 799 I N 1.454 122.146 120.570 0.204 0.000 2.618 799 I HA 0.008 4.178 4.170 -0.001 0.000 0.284 799 I C 1.643 178.001 176.117 0.401 0.000 1.146 799 I CA 0.835 62.325 61.300 0.318 0.000 1.425 799 I CB 0.329 38.632 38.000 0.505 0.000 1.383 799 I HN 0.268 nan 8.210 nan 0.000 0.562 800 T N 4.026 118.759 114.554 0.298 0.000 2.899 800 T HA 0.317 4.667 4.350 -0.001 0.000 0.284 800 T C -1.850 172.996 174.700 0.244 0.000 1.004 800 T CA -1.695 60.576 62.100 0.286 0.000 1.043 800 T CB 1.473 70.456 68.868 0.190 0.000 1.013 800 T HN 0.308 nan 8.240 nan 0.000 0.518 801 P HA -0.076 nan 4.420 nan 0.000 0.218 801 P C 1.516 178.862 177.300 0.075 0.000 1.148 801 P CA 0.892 64.089 63.100 0.162 0.000 0.822 801 P CB 0.105 31.971 31.700 0.276 0.000 0.784 802 Q N -0.465 119.395 119.800 0.101 0.000 2.096 802 Q HA -0.096 4.243 4.340 -0.001 0.000 0.197 802 Q C 2.036 178.083 176.000 0.079 0.000 0.964 802 Q CA 1.429 57.281 55.803 0.081 0.000 0.838 802 Q CB -0.743 28.053 28.738 0.097 0.000 0.906 802 Q HN 0.373 nan 8.270 nan 0.000 0.444 803 E N -0.505 119.759 120.200 0.106 0.000 2.110 803 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 803 E C 1.615 178.278 176.600 0.106 0.000 0.988 803 E CA 0.896 57.370 56.400 0.125 0.000 0.804 803 E CB -0.241 29.552 29.700 0.156 0.000 0.745 803 E HN 0.299 nan 8.360 nan 0.000 0.458 804 F N 1.846 121.719 119.950 -0.128 0.000 2.069 804 F HA -0.218 4.308 4.527 -0.001 0.000 0.298 804 F C 1.890 177.628 175.800 -0.102 0.000 1.113 804 F CA 1.441 59.276 58.000 -0.275 0.000 1.214 804 F CB -0.421 37.834 39.000 -1.241 0.000 0.978 804 F HN -0.096 nan 8.300 nan 0.000 0.474 805 L N -0.469 120.463 121.223 -0.485 0.000 2.043 805 L HA -0.312 4.028 4.340 -0.001 0.000 0.212 805 L C 2.877 179.668 176.870 -0.131 0.000 1.075 805 L CA 1.669 56.270 54.840 -0.398 0.000 0.752 805 L CB -1.149 40.837 42.059 -0.122 0.000 0.891 805 L HN 0.459 nan 8.230 nan 0.000 0.432 806 C N -0.071 119.242 119.300 0.021 0.000 2.440 806 C HA -0.126 4.334 4.460 -0.001 0.000 0.278 806 C C 2.903 177.992 174.990 0.164 0.000 1.295 806 C CA 0.534 59.672 59.018 0.199 0.000 1.738 806 C CB -0.462 27.431 27.740 0.255 0.000 1.987 806 C HN 0.436 nan 8.230 nan 0.000 0.492 807 M N 0.143 119.781 119.600 0.062 0.000 2.175 807 M HA -0.132 4.347 4.480 -0.001 0.000 0.264 807 M C 2.304 178.527 176.300 -0.129 0.000 1.063 807 M CA 1.748 57.047 55.300 -0.002 0.000 1.119 807 M CB -0.553 32.080 32.600 0.054 0.000 1.377 807 M HN 0.379 nan 8.290 nan 0.000 0.415 808 K N 0.711 121.025 120.400 -0.144 0.000 2.026 808 K HA -0.122 4.197 4.320 -0.001 0.000 0.208 808 K C 1.970 178.615 176.600 0.074 0.000 1.048 808 K CA 1.493 57.694 56.287 -0.143 0.000 0.929 808 K CB -0.108 32.198 32.500 -0.323 0.000 0.713 808 K HN 0.250 nan 8.250 nan 0.000 0.439 809 A N 1.113 124.070 122.820 0.229 0.000 1.908 809 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 809 A C 2.009 179.670 177.584 0.128 0.000 1.181 809 A CA 1.375 53.597 52.037 0.309 0.000 0.627 809 A CB -0.668 18.619 19.000 0.478 0.000 0.818 809 A HN 0.372 nan 8.150 nan 0.000 0.445 810 L N -0.342 121.008 121.223 0.213 0.000 2.191 810 L HA -0.045 4.294 4.340 -0.001 0.000 0.212 810 L C 2.190 179.118 176.870 0.096 0.000 1.103 810 L CA 1.285 56.264 54.840 0.233 0.000 0.769 810 L CB -0.595 41.614 42.059 0.250 0.000 0.908 810 L HN 0.421 nan 8.230 nan 0.000 0.438 811 L N -1.562 119.644 121.223 -0.029 0.000 2.141 811 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 811 L C 2.314 179.137 176.870 -0.079 0.000 1.094 811 L CA 0.618 55.407 54.840 -0.085 0.000 0.763 811 L CB -0.443 41.508 42.059 -0.181 0.000 0.908 811 L HN 0.323 nan 8.230 nan 0.000 0.437 812 L N -0.675 120.434 121.223 -0.189 0.000 2.265 812 L HA -0.131 4.209 4.340 -0.001 0.000 0.215 812 L C 0.969 177.596 176.870 -0.405 0.000 1.117 812 L CA 1.708 56.338 54.840 -0.351 0.000 0.782 812 L CB -0.278 41.396 42.059 -0.642 0.000 0.914 812 L HN 0.048 nan 8.230 nan 0.000 0.441 813 F N -1.327 118.667 119.950 0.073 0.000 2.923 813 F HA 0.358 4.885 4.527 -0.001 0.000 0.314 813 F C 1.330 177.240 175.800 0.184 0.000 1.196 813 F CA -0.246 57.837 58.000 0.138 0.000 1.320 813 F CB -0.399 38.452 39.000 -0.248 0.000 0.953 813 F HN -0.103 nan 8.300 nan 0.000 0.505 814 S N 1.052 116.880 115.700 0.214 0.000 2.664 814 S HA 0.415 4.884 4.470 -0.001 0.000 0.245 814 S C -0.045 174.568 174.600 0.022 0.000 1.019 814 S CA -0.149 58.103 58.200 0.087 0.000 0.996 814 S CB 0.155 63.344 63.200 -0.018 0.000 0.878 814 S HN 0.368 nan 8.310 nan 0.000 0.493 815 I N 2.107 122.735 120.570 0.097 0.000 2.651 815 I HA 0.464 4.634 4.170 -0.001 0.000 0.287 815 I C -1.936 174.177 176.117 -0.006 0.000 1.244 815 I CA -0.909 60.391 61.300 0.001 0.000 1.061 815 I CB 1.188 39.188 38.000 0.000 0.000 1.286 815 I HN 0.176 nan 8.210 nan 0.000 0.434 816 I N 5.270 125.762 120.570 -0.130 0.000 2.994 816 I HA 0.710 4.879 4.170 -0.001 0.000 0.306 816 I C -2.823 173.143 176.117 -0.250 0.000 1.195 816 I CA -2.397 58.780 61.300 -0.206 0.000 1.001 816 I CB 2.252 40.026 38.000 -0.377 0.000 1.244 816 I HN 0.216 nan 8.210 nan 0.000 0.437 817 P HA 0.048 nan 4.420 nan 0.000 0.268 817 P C 1.034 178.239 177.300 -0.158 0.000 1.204 817 P CA -0.126 62.840 63.100 -0.223 0.000 0.768 817 P CB 1.539 33.152 31.700 -0.145 0.000 0.842 818 V N 2.185 122.017 119.914 -0.137 0.000 2.439 818 V HA -0.231 3.888 4.120 -0.001 0.000 0.253 818 V C 1.644 177.689 176.094 -0.081 0.000 1.074 818 V CA 2.072 64.313 62.300 -0.097 0.000 1.076 818 V CB -1.170 30.605 31.823 -0.079 0.000 0.664 818 V HN 0.509 nan 8.190 nan 0.000 0.461 819 D N -0.041 120.311 120.400 -0.080 0.000 2.363 819 D HA 0.297 4.937 4.640 -0.001 0.000 0.226 819 D C 1.162 177.420 176.300 -0.070 0.000 1.020 819 D CA 1.169 55.131 54.000 -0.064 0.000 0.892 819 D CB 0.091 40.858 40.800 -0.055 0.000 0.900 819 D HN 0.588 nan 8.370 nan 0.000 0.531 820 G N -0.390 108.354 108.800 -0.093 0.000 2.757 820 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.638 820 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.638 820 G C -0.573 174.261 174.900 -0.110 0.000 1.344 820 G CA -0.696 44.339 45.100 -0.108 0.000 0.855 820 G HN 0.187 nan 8.290 nan 0.000 0.537 821 L N -0.347 120.801 121.223 -0.125 0.000 2.376 821 L HA 0.571 4.911 4.340 -0.001 0.000 0.267 821 L C 1.887 178.712 176.870 -0.075 0.000 1.035 821 L CA -0.627 54.152 54.840 -0.102 0.000 0.800 821 L CB 1.242 43.220 42.059 -0.135 0.000 1.290 821 L HN 0.784 nan 8.230 nan 0.000 0.462 822 K N 0.665 121.008 120.400 -0.094 0.000 2.044 822 K HA -0.107 4.213 4.320 -0.001 0.000 0.210 822 K C 0.213 176.779 176.600 -0.057 0.000 1.049 822 K CA 1.780 57.981 56.287 -0.143 0.000 0.927 822 K CB -0.019 32.252 32.500 -0.381 0.000 0.713 822 K HN 0.548 nan 8.250 nan 0.000 0.443 823 N N 0.358 119.075 118.700 0.028 0.000 2.813 823 N HA 0.060 4.800 4.740 -0.001 0.000 0.282 823 N C -0.201 175.367 175.510 0.096 0.000 1.748 823 N CA -0.336 52.775 53.050 0.102 0.000 0.860 823 N CB 1.083 39.784 38.487 0.356 0.000 1.204 823 N HN 0.070 nan 8.380 nan 0.000 0.490 824 Q N 1.066 120.878 119.800 0.020 0.000 2.173 824 Q HA -0.208 4.131 4.340 -0.001 0.000 0.208 824 Q C 1.684 177.733 176.000 0.080 0.000 0.989 824 Q CA 1.548 57.376 55.803 0.042 0.000 0.872 824 Q CB 0.103 28.832 28.738 -0.016 0.000 0.909 824 Q HN 0.491 nan 8.270 nan 0.000 0.420 825 K N -0.543 119.820 120.400 -0.061 0.000 2.074 825 K HA -0.166 4.153 4.320 -0.001 0.000 0.209 825 K C 2.003 178.534 176.600 -0.116 0.000 1.048 825 K CA 1.341 57.536 56.287 -0.155 0.000 0.926 825 K CB -0.125 32.169 32.500 -0.343 0.000 0.713 825 K HN 0.099 nan 8.250 nan 0.000 0.444 826 F N -0.204 119.782 119.950 0.060 0.000 2.146 826 F HA -0.126 4.400 4.527 -0.001 0.000 0.298 826 F C 2.144 177.958 175.800 0.023 0.000 1.096 826 F CA 0.798 58.816 58.000 0.030 0.000 1.275 826 F CB -0.846 38.170 39.000 0.028 0.000 1.008 826 F HN 0.031 nan 8.300 nan 0.000 0.480 827 F N 1.475 121.504 119.950 0.132 0.000 2.095 827 F HA -0.238 4.288 4.527 -0.001 0.000 0.298 827 F C 2.176 177.963 175.800 -0.023 0.000 1.104 827 F CA 1.862 59.886 58.000 0.040 0.000 1.232 827 F CB -0.560 38.482 39.000 0.070 0.000 0.987 827 F HN -0.115 nan 8.300 nan 0.000 0.475 828 D N 0.291 120.794 120.400 0.172 0.000 2.123 828 D HA -0.235 4.405 4.640 -0.001 0.000 0.196 828 D C 2.160 178.403 176.300 -0.095 0.000 0.992 828 D CA 1.622 55.645 54.000 0.038 0.000 0.833 828 D CB -0.506 40.349 40.800 0.092 0.000 0.954 828 D HN 0.581 nan 8.370 nan 0.000 0.455 829 E N 0.032 120.197 120.200 -0.058 0.000 2.072 829 E HA -0.162 4.188 4.350 -0.001 0.000 0.191 829 E C 2.116 178.643 176.600 -0.123 0.000 0.985 829 E CA 0.363 56.729 56.400 -0.058 0.000 0.801 829 E CB -0.009 29.698 29.700 0.012 0.000 0.750 829 E HN 0.032 nan 8.360 nan 0.000 0.452 830 L N 1.682 122.781 121.223 -0.206 0.000 2.046 830 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 830 L C 2.533 179.150 176.870 -0.421 0.000 1.077 830 L CA 1.801 56.446 54.840 -0.325 0.000 0.747 830 L CB -0.664 41.074 42.059 -0.534 0.000 0.896 830 L HN 0.066 nan 8.230 nan 0.000 0.432 831 R N -0.992 119.148 120.500 -0.599 0.000 2.075 831 R HA -0.190 4.149 4.340 -0.001 0.000 0.232 831 R C 2.352 178.574 176.300 -0.130 0.000 1.126 831 R CA 1.801 57.638 56.100 -0.438 0.000 0.963 831 R CB -0.339 29.666 30.300 -0.491 0.000 0.858 831 R HN 0.421 nan 8.270 nan 0.000 0.435 832 M N 0.725 120.252 119.600 -0.121 0.000 2.159 832 M HA -0.167 4.312 4.480 -0.001 0.000 0.263 832 M C 1.008 177.274 176.300 -0.056 0.000 1.063 832 M CA 1.680 56.950 55.300 -0.051 0.000 1.110 832 M CB -0.095 32.472 32.600 -0.055 0.000 1.374 832 M HN 0.177 nan 8.290 nan 0.000 0.411 833 N N -0.355 118.290 118.700 -0.092 0.000 2.171 833 N HA -0.124 4.616 4.740 -0.001 0.000 0.184 833 N C 1.419 176.777 175.510 -0.253 0.000 1.021 833 N CA 1.382 54.327 53.050 -0.175 0.000 0.854 833 N CB -0.580 37.785 38.487 -0.205 0.000 0.994 833 N HN 0.457 nan 8.380 nan 0.000 0.426 834 Y N 1.342 121.526 120.300 -0.194 0.000 2.293 834 Y HA 0.069 4.619 4.550 -0.001 0.000 0.291 834 Y C 2.225 178.113 175.900 -0.020 0.000 1.137 834 Y CA 0.569 58.607 58.100 -0.103 0.000 1.202 834 Y CB -0.255 38.238 38.460 0.055 0.000 0.990 834 Y HN 0.013 nan 8.280 nan 0.000 0.537 835 I N -0.356 120.306 120.570 0.154 0.000 2.353 835 I HA -0.271 3.899 4.170 -0.001 0.000 0.248 835 I C 2.400 178.568 176.117 0.085 0.000 1.119 835 I CA 1.256 62.680 61.300 0.206 0.000 1.417 835 I CB -0.270 37.890 38.000 0.267 0.000 1.078 835 I HN 0.059 nan 8.210 nan 0.000 0.421 836 K N 0.840 121.220 120.400 -0.034 0.000 2.097 836 K HA -0.192 4.128 4.320 -0.001 0.000 0.206 836 K C 2.019 178.533 176.600 -0.145 0.000 1.049 836 K CA 1.246 57.471 56.287 -0.103 0.000 0.933 836 K CB 0.144 32.559 32.500 -0.142 0.000 0.717 836 K HN 0.173 nan 8.250 nan 0.000 0.442 837 E N 0.617 120.668 120.200 -0.250 0.000 2.106 837 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 837 E C 1.937 178.504 176.600 -0.054 0.000 0.984 837 E CA 0.646 56.852 56.400 -0.323 0.000 0.806 837 E CB -0.214 28.960 29.700 -0.877 0.000 0.750 837 E HN 0.231 nan 8.360 nan 0.000 0.458 838 L N 1.995 123.248 121.223 0.050 0.000 2.083 838 L HA -0.154 4.185 4.340 -0.001 0.000 0.209 838 L C 1.437 178.396 176.870 0.148 0.000 1.083 838 L CA 1.826 56.755 54.840 0.149 0.000 0.752 838 L CB -0.434 41.752 42.059 0.213 0.000 0.899 838 L HN -0.069 nan 8.230 nan 0.000 0.433 839 D N -0.649 119.806 120.400 0.093 0.000 2.117 839 D HA -0.162 4.478 4.640 -0.001 0.000 0.198 839 D C 2.251 178.561 176.300 0.017 0.000 0.982 839 D CA 1.039 55.055 54.000 0.025 0.000 0.828 839 D CB -0.116 40.616 40.800 -0.113 0.000 0.967 839 D HN 0.392 nan 8.370 nan 0.000 0.464 840 R N 0.446 120.944 120.500 -0.004 0.000 2.080 840 R HA -0.070 4.270 4.340 -0.001 0.000 0.236 840 R C 2.647 178.971 176.300 0.040 0.000 1.137 840 R CA 0.821 56.920 56.100 -0.001 0.000 0.943 840 R CB -0.373 29.910 30.300 -0.029 0.000 0.846 840 R HN 0.215 nan 8.270 nan 0.000 0.431 841 I N 0.716 121.328 120.570 0.070 0.000 2.151 841 I HA -0.330 3.839 4.170 -0.001 0.000 0.243 841 I C 2.336 178.507 176.117 0.091 0.000 1.080 841 I CA 1.541 62.899 61.300 0.096 0.000 1.339 841 I CB -0.348 37.728 38.000 0.127 0.000 1.039 841 I HN 0.186 nan 8.210 nan 0.000 0.409 842 I N 0.693 121.324 120.570 0.100 0.000 2.226 842 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 842 I C 2.816 178.978 176.117 0.075 0.000 1.100 842 I CA 1.300 62.662 61.300 0.103 0.000 1.374 842 I CB -0.499 37.585 38.000 0.141 0.000 1.057 842 I HN 0.184 nan 8.210 nan 0.000 0.413 843 A N 0.013 122.865 122.820 0.053 0.000 1.902 843 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 843 A C 1.526 179.131 177.584 0.035 0.000 1.181 843 A CA 0.738 52.795 52.037 0.033 0.000 0.623 843 A CB -0.917 18.089 19.000 0.010 0.000 0.818 843 A HN 0.480 nan 8.150 nan 0.000 0.443 844 C N -1.245 118.079 119.300 0.040 0.000 2.700 844 C HA 0.393 4.853 4.460 -0.001 0.000 0.397 844 C C 1.557 176.575 174.990 0.047 0.000 1.301 844 C CA 0.580 59.622 59.018 0.041 0.000 2.219 844 C CB 0.788 28.555 27.740 0.045 0.000 2.699 844 C HN 0.749 nan 8.230 nan 0.000 0.669 845 K N -0.038 120.387 120.400 0.042 0.000 3.104 845 K HA -0.229 4.090 4.320 -0.001 0.000 0.285 845 K C 0.039 176.666 176.600 0.045 0.000 1.136 845 K CA 1.449 57.762 56.287 0.044 0.000 0.842 845 K CB -1.023 31.508 32.500 0.053 0.000 1.217 845 K HN 0.849 nan 8.250 nan 0.000 0.467 846 R N -0.749 119.776 120.500 0.041 0.000 2.930 846 R HA 0.454 4.794 4.340 -0.001 0.000 0.257 846 R C 0.772 177.091 176.300 0.032 0.000 1.107 846 R CA -0.115 56.009 56.100 0.041 0.000 0.999 846 R CB 0.785 31.113 30.300 0.047 0.000 1.209 846 R HN 0.134 nan 8.270 nan 0.000 0.486 847 K N -0.676 119.742 120.400 0.030 0.000 2.868 847 K HA 0.184 4.504 4.320 -0.001 0.000 0.197 847 K C -0.344 176.268 176.600 0.021 0.000 1.543 847 K CA -0.456 55.845 56.287 0.023 0.000 1.212 847 K CB -0.028 32.485 32.500 0.021 0.000 1.840 847 K HN 0.325 nan 8.250 nan 0.000 0.571 848 N N 4.807 123.521 118.700 0.024 0.000 2.452 848 N HA 0.044 4.784 4.740 -0.001 0.000 0.266 848 N C -1.810 173.713 175.510 0.023 0.000 1.209 848 N CA -0.652 52.411 53.050 0.021 0.000 0.929 848 N CB 1.048 39.549 38.487 0.024 0.000 1.063 848 N HN 0.224 nan 8.380 nan 0.000 0.472 849 P HA -0.072 nan 4.420 nan 0.000 0.226 849 P C 0.782 178.093 177.300 0.019 0.000 1.153 849 P CA 1.050 64.158 63.100 0.013 0.000 0.777 849 P CB 0.337 32.041 31.700 0.005 0.000 0.794 850 T N -0.953 113.613 114.554 0.020 0.000 3.014 850 T HA -0.045 4.304 4.350 -0.001 0.000 0.263 850 T C 2.067 176.789 174.700 0.037 0.000 1.078 850 T CA 1.268 63.381 62.100 0.022 0.000 1.135 850 T CB -0.459 68.418 68.868 0.014 0.000 0.895 850 T HN 0.156 nan 8.240 nan 0.000 0.480 851 S N 0.057 115.782 115.700 0.041 0.000 2.371 851 S HA -0.103 4.366 4.470 -0.001 0.000 0.224 851 S C 2.363 177.009 174.600 0.076 0.000 1.029 851 S CA 0.811 59.045 58.200 0.056 0.000 0.978 851 S CB -0.748 62.483 63.200 0.051 0.000 0.833 851 S HN 0.624 nan 8.310 nan 0.000 0.466 852 C N 1.175 120.515 119.300 0.067 0.000 2.413 852 C HA -0.031 4.428 4.460 -0.001 0.000 0.277 852 C C 3.122 178.185 174.990 0.121 0.000 1.228 852 C CA 1.347 60.413 59.018 0.080 0.000 1.731 852 C CB -1.571 26.195 27.740 0.042 0.000 2.042 852 C HN 0.616 nan 8.230 nan 0.000 0.468 853 S N -0.285 115.474 115.700 0.098 0.000 2.368 853 S HA -0.169 4.301 4.470 -0.001 0.000 0.224 853 S C 2.031 176.753 174.600 0.203 0.000 1.029 853 S CA 1.207 59.490 58.200 0.138 0.000 0.988 853 S CB -0.432 62.812 63.200 0.074 0.000 0.838 853 S HN 0.621 nan 8.310 nan 0.000 0.462 854 R N 1.187 121.771 120.500 0.140 0.000 2.073 854 R HA -0.114 4.225 4.340 -0.001 0.000 0.234 854 R C 2.401 178.827 176.300 0.210 0.000 1.134 854 R CA 1.563 57.754 56.100 0.152 0.000 0.952 854 R CB -0.253 30.102 30.300 0.091 0.000 0.850 854 R HN 0.109 nan 8.270 nan 0.000 0.433 855 R N 0.238 120.840 120.500 0.170 0.000 2.083 855 R HA -0.169 4.171 4.340 -0.001 0.000 0.237 855 R C 2.056 178.455 176.300 0.165 0.000 1.137 855 R CA 1.967 58.158 56.100 0.152 0.000 0.951 855 R CB -1.159 29.223 30.300 0.136 0.000 0.851 855 R HN 0.344 nan 8.270 nan 0.000 0.434 856 F N -0.197 119.796 119.950 0.072 0.000 2.171 856 F HA -0.193 4.334 4.527 -0.001 0.000 0.300 856 F C 1.917 177.752 175.800 0.058 0.000 1.090 856 F CA 1.610 59.629 58.000 0.032 0.000 1.293 856 F CB -0.661 38.354 39.000 0.025 0.000 1.013 856 F HN 0.170 nan 8.300 nan 0.000 0.486 857 Y N 1.396 121.749 120.300 0.088 0.000 2.128 857 Y HA -0.300 4.250 4.550 -0.000 0.000 0.284 857 Y C 2.433 178.297 175.900 -0.059 0.000 1.154 857 Y CA 2.374 60.502 58.100 0.047 0.000 1.149 857 Y CB -0.805 37.706 38.460 0.086 0.000 0.976 857 Y HN 0.242 nan 8.280 nan 0.000 0.505 858 Q N -0.291 119.486 119.800 -0.038 0.000 2.079 858 Q HA -0.157 4.183 4.340 -0.001 0.000 0.200 858 Q C 2.311 178.204 176.000 -0.178 0.000 0.974 858 Q CA 1.804 57.531 55.803 -0.126 0.000 0.840 858 Q CB -0.251 28.496 28.738 0.016 0.000 0.898 858 Q HN 0.499 nan 8.270 nan 0.000 0.430 859 L N 0.613 121.723 121.223 -0.189 0.000 2.093 859 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 859 L C 2.701 179.366 176.870 -0.342 0.000 1.085 859 L CA 1.591 56.307 54.840 -0.206 0.000 0.755 859 L CB -1.044 40.910 42.059 -0.176 0.000 0.904 859 L HN 0.420 nan 8.230 nan 0.000 0.435 860 T N -3.375 110.830 114.554 -0.581 0.000 2.857 860 T HA -0.110 4.239 4.350 -0.001 0.000 0.266 860 T C 1.966 176.570 174.700 -0.160 0.000 1.048 860 T CA 0.465 62.161 62.100 -0.672 0.000 1.139 860 T CB -0.092 68.084 68.868 -1.153 0.000 0.874 860 T HN 0.046 nan 8.240 nan 0.000 0.455 861 K N 0.822 121.099 120.400 -0.205 0.000 2.057 861 K HA 0.080 4.399 4.320 -0.001 0.000 0.207 861 K C 2.237 178.789 176.600 -0.081 0.000 1.049 861 K CA 0.832 56.992 56.287 -0.211 0.000 0.931 861 K CB -0.840 31.374 32.500 -0.477 0.000 0.714 861 K HN 0.332 nan 8.250 nan 0.000 0.440 862 L N 1.345 122.509 121.223 -0.098 0.000 2.027 862 L HA -0.104 4.236 4.340 -0.001 0.000 0.206 862 L C 2.160 179.034 176.870 0.006 0.000 1.074 862 L CA 1.358 56.176 54.840 -0.037 0.000 0.745 862 L CB -0.536 41.498 42.059 -0.042 0.000 0.898 862 L HN 0.073 nan 8.230 nan 0.000 0.433 863 L N -0.586 120.618 121.223 -0.032 0.000 2.042 863 L HA -0.259 4.081 4.340 -0.001 0.000 0.210 863 L C 2.244 179.146 176.870 0.053 0.000 1.076 863 L CA 1.516 56.330 54.840 -0.043 0.000 0.749 863 L CB -0.821 41.230 42.059 -0.012 0.000 0.893 863 L HN 0.307 nan 8.230 nan 0.000 0.432 864 D N -0.554 119.945 120.400 0.164 0.000 2.144 864 D HA -0.154 4.486 4.640 -0.001 0.000 0.199 864 D C 2.342 178.785 176.300 0.237 0.000 0.984 864 D CA 1.615 55.786 54.000 0.286 0.000 0.834 864 D CB -0.128 40.925 40.800 0.423 0.000 0.955 864 D HN 0.352 nan 8.370 nan 0.000 0.465 865 S N -0.212 115.571 115.700 0.138 0.000 2.500 865 S HA -0.077 4.392 4.470 -0.001 0.000 0.239 865 S C 2.008 176.672 174.600 0.107 0.000 0.989 865 S CA 0.446 58.714 58.200 0.112 0.000 0.951 865 S CB -0.278 62.971 63.200 0.081 0.000 0.759 865 S HN 0.069 nan 8.310 nan 0.000 0.523 866 V N 1.418 121.388 119.914 0.093 0.000 2.488 866 V HA -0.077 4.042 4.120 -0.001 0.000 0.246 866 V C 2.881 178.999 176.094 0.040 0.000 1.046 866 V CA 1.351 63.696 62.300 0.076 0.000 1.053 866 V CB -0.657 31.187 31.823 0.035 0.000 0.679 866 V HN 0.435 nan 8.190 nan 0.000 0.458 867 Q N -0.140 119.686 119.800 0.045 0.000 2.061 867 Q HA -0.155 4.185 4.340 -0.001 0.000 0.204 867 Q C 0.243 176.288 176.000 0.075 0.000 0.984 867 Q CA 1.970 57.786 55.803 0.023 0.000 0.846 867 Q CB -1.974 26.724 28.738 -0.066 0.000 0.902 867 Q HN 0.513 nan 8.270 nan 0.000 0.421 868 P HA -0.063 nan 4.420 nan 0.000 0.218 868 P C 1.379 178.704 177.300 0.040 0.000 1.149 868 P CA 0.954 64.110 63.100 0.095 0.000 0.817 868 P CB -0.106 31.648 31.700 0.089 0.000 0.785 869 I N -0.683 119.902 120.570 0.025 0.000 2.202 869 I HA -0.204 3.965 4.170 -0.001 0.000 0.242 869 I C 2.334 178.412 176.117 -0.066 0.000 1.091 869 I CA 1.346 62.644 61.300 -0.004 0.000 1.368 869 I CB -0.905 37.103 38.000 0.015 0.000 1.058 869 I HN -0.094 nan 8.210 nan 0.000 0.410 870 A N 1.134 123.886 122.820 -0.112 0.000 1.902 870 A HA -0.270 4.050 4.320 -0.001 0.000 0.217 870 A C 2.352 179.700 177.584 -0.393 0.000 1.181 870 A CA 2.113 53.962 52.037 -0.314 0.000 0.623 870 A CB -0.602 18.228 19.000 -0.283 0.000 0.818 870 A HN 0.338 nan 8.150 nan 0.000 0.443 871 R N 0.332 120.771 120.500 -0.102 0.000 2.083 871 R HA -0.156 4.183 4.340 -0.001 0.000 0.237 871 R C 1.902 178.236 176.300 0.058 0.000 1.137 871 R CA 2.256 58.390 56.100 0.057 0.000 0.951 871 R CB -0.597 29.755 30.300 0.087 0.000 0.851 871 R HN 0.670 nan 8.270 nan 0.000 0.434 872 E N -0.039 120.180 120.200 0.031 0.000 2.077 872 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 872 E C 2.005 178.669 176.600 0.106 0.000 0.989 872 E CA 1.502 57.947 56.400 0.074 0.000 0.800 872 E CB -0.134 29.596 29.700 0.051 0.000 0.746 872 E HN 0.350 nan 8.360 nan 0.000 0.452 873 L N -0.113 121.115 121.223 0.007 0.000 2.093 873 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 873 L C 2.227 179.194 176.870 0.162 0.000 1.085 873 L CA 1.201 56.066 54.840 0.041 0.000 0.755 873 L CB -0.469 41.532 42.059 -0.096 0.000 0.904 873 L HN 0.243 nan 8.230 nan 0.000 0.435 874 H N -0.653 118.484 119.070 0.113 0.000 2.321 874 H HA -0.191 4.364 4.556 -0.001 0.000 0.300 874 H C 2.416 177.875 175.328 0.218 0.000 1.087 874 H CA 1.361 57.490 56.048 0.135 0.000 1.319 874 H CB 0.125 29.914 29.762 0.046 0.000 1.379 874 H HN 0.365 nan 8.280 nan 0.000 0.501 875 Q N -0.221 119.768 119.800 0.315 0.000 2.084 875 Q HA -0.178 4.161 4.340 -0.001 0.000 0.202 875 Q C 1.991 178.200 176.000 0.348 0.000 0.978 875 Q CA 1.525 57.492 55.803 0.274 0.000 0.844 875 Q CB -0.150 28.704 28.738 0.193 0.000 0.898 875 Q HN 0.406 nan 8.270 nan 0.000 0.426 876 F N 0.764 120.840 119.950 0.211 0.000 2.075 876 F HA -0.233 4.294 4.527 -0.001 0.000 0.297 876 F C 2.574 178.530 175.800 0.262 0.000 1.113 876 F CA 1.830 59.955 58.000 0.208 0.000 1.218 876 F CB -0.483 38.616 39.000 0.164 0.000 0.984 876 F HN -0.047 nan 8.300 nan 0.000 0.472 877 T N -0.273 114.600 114.554 0.531 0.000 2.867 877 T HA -0.226 4.123 4.350 -0.001 0.000 0.268 877 T C 1.832 176.728 174.700 0.327 0.000 1.057 877 T CA 1.500 63.897 62.100 0.496 0.000 1.136 877 T CB -0.735 68.479 68.868 0.578 0.000 0.874 877 T HN 0.348 nan 8.240 nan 0.000 0.466 878 F N 2.172 122.226 119.950 0.173 0.000 2.075 878 F HA -0.070 4.456 4.527 -0.001 0.000 0.297 878 F C 2.039 177.839 175.800 -0.001 0.000 1.113 878 F CA 1.870 59.912 58.000 0.070 0.000 1.218 878 F CB -0.454 38.594 39.000 0.080 0.000 0.984 878 F HN 0.130 nan 8.300 nan 0.000 0.472 879 D N 0.522 120.937 120.400 0.026 0.000 2.144 879 D HA -0.174 4.465 4.640 -0.001 0.000 0.199 879 D C 2.255 178.438 176.300 -0.194 0.000 0.984 879 D CA 1.268 55.189 54.000 -0.131 0.000 0.834 879 D CB -0.586 40.191 40.800 -0.039 0.000 0.955 879 D HN 0.323 nan 8.370 nan 0.000 0.465 880 L N 0.732 121.871 121.223 -0.140 0.000 2.056 880 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 880 L C 2.117 179.001 176.870 0.024 0.000 1.078 880 L CA 1.175 56.022 54.840 0.013 0.000 0.749 880 L CB -0.678 41.504 42.059 0.206 0.000 0.901 880 L HN -0.005 nan 8.230 nan 0.000 0.433 881 L N -0.861 120.188 121.223 -0.290 0.000 2.046 881 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 881 L C 2.305 178.944 176.870 -0.386 0.000 1.077 881 L CA 1.643 56.037 54.840 -0.744 0.000 0.747 881 L CB -0.580 40.930 42.059 -0.915 0.000 0.896 881 L HN 0.202 nan 8.230 nan 0.000 0.432 882 I N 0.681 121.019 120.570 -0.387 0.000 2.179 882 I HA -0.261 3.909 4.170 -0.001 0.000 0.242 882 I C 2.166 178.275 176.117 -0.014 0.000 1.088 882 I CA 1.902 63.045 61.300 -0.263 0.000 1.357 882 I CB -1.337 36.447 38.000 -0.360 0.000 1.051 882 I HN 0.533 nan 8.210 nan 0.000 0.409 883 K N 0.848 121.225 120.400 -0.039 0.000 2.410 883 K HA 0.137 4.456 4.320 -0.001 0.000 0.200 883 K C 1.650 178.216 176.600 -0.057 0.000 1.023 883 K CA 0.511 56.765 56.287 -0.055 0.000 1.149 883 K CB -0.013 32.432 32.500 -0.092 0.000 0.859 883 K HN 0.194 nan 8.250 nan 0.000 0.514 884 S N 2.249 118.007 115.700 0.096 0.000 2.365 884 S HA -0.297 4.172 4.470 -0.001 0.000 0.225 884 S C 2.137 176.813 174.600 0.125 0.000 1.039 884 S CA 1.451 59.761 58.200 0.184 0.000 1.033 884 S CB -1.089 62.289 63.200 0.295 0.000 0.887 884 S HN 0.703 nan 8.310 nan 0.000 0.447 885 H N 1.773 120.870 119.070 0.045 0.000 2.422 885 H HA 0.029 4.585 4.556 -0.001 0.000 0.298 885 H C 1.925 177.277 175.328 0.040 0.000 1.098 885 H CA 1.580 57.650 56.048 0.036 0.000 1.315 885 H CB -0.755 29.013 29.762 0.010 0.000 1.382 885 H HN 0.486 nan 8.280 nan 0.000 0.523 886 M N 1.089 120.352 119.600 -0.561 0.000 2.248 886 M HA -0.019 4.460 4.480 -0.001 0.000 0.265 886 M C 2.319 178.559 176.300 -0.099 0.000 1.079 886 M CA 1.261 56.361 55.300 -0.332 0.000 1.150 886 M CB 0.136 32.490 32.600 -0.411 0.000 1.366 886 M HN 0.220 nan 8.290 nan 0.000 0.433 887 V N -3.337 116.561 119.914 -0.026 0.000 3.623 887 V HA 0.187 4.307 4.120 -0.001 0.000 0.271 887 V C 0.648 176.820 176.094 0.130 0.000 1.248 887 V CA 0.199 62.571 62.300 0.119 0.000 1.156 887 V CB -0.604 31.404 31.823 0.309 0.000 0.870 887 V HN 0.535 nan 8.190 nan 0.000 0.453 888 S N -1.161 114.581 115.700 0.070 0.000 3.635 888 S HA -0.136 4.334 4.470 -0.001 0.000 0.328 888 S C 0.227 174.847 174.600 0.034 0.000 1.135 888 S CA 0.689 58.924 58.200 0.058 0.000 0.942 888 S CB -2.079 61.152 63.200 0.052 0.000 0.930 888 S HN 0.682 nan 8.310 nan 0.000 0.512 889 V N 1.965 121.906 119.914 0.045 0.000 2.481 889 V HA 0.382 4.501 4.120 -0.001 0.000 0.286 889 V C 0.382 176.498 176.094 0.037 0.000 1.042 889 V CA -0.641 61.638 62.300 -0.034 0.000 0.928 889 V CB 1.544 33.325 31.823 -0.070 0.000 0.986 889 V HN 0.270 nan 8.190 nan 0.000 0.462 890 D N 3.144 123.505 120.400 -0.065 0.000 2.163 890 D HA 0.502 5.141 4.640 -0.001 0.000 0.248 890 D C -0.914 175.318 176.300 -0.114 0.000 1.035 890 D CA 0.062 54.060 54.000 -0.003 0.000 0.872 890 D CB 1.800 42.586 40.800 -0.022 0.000 1.183 890 D HN 0.277 nan 8.370 nan 0.000 0.445 891 F N 1.523 121.466 119.950 -0.011 0.000 2.507 891 F HA 0.323 4.850 4.527 -0.001 0.000 0.328 891 F C -1.877 173.912 175.800 -0.019 0.000 1.136 891 F CA -1.754 56.239 58.000 -0.012 0.000 0.930 891 F CB 1.793 40.791 39.000 -0.003 0.000 1.166 891 F HN 0.001 nan 8.300 nan 0.000 0.436 892 P HA 0.117 nan 4.420 nan 0.000 0.273 892 P C 0.758 178.094 177.300 0.060 0.000 1.250 892 P CA -0.251 62.880 63.100 0.052 0.000 0.793 892 P CB 0.826 32.529 31.700 0.006 0.000 1.011 893 E N 0.237 120.452 120.200 0.026 0.000 2.055 893 E HA -0.225 4.124 4.350 -0.001 0.000 0.209 893 E C 1.807 178.405 176.600 -0.004 0.000 1.036 893 E CA 1.894 58.300 56.400 0.011 0.000 0.849 893 E CB -0.664 29.036 29.700 -0.001 0.000 0.767 893 E HN 0.485 nan 8.360 nan 0.000 0.461 894 M N -0.409 119.175 119.600 -0.028 0.000 2.213 894 M HA -0.150 4.329 4.480 -0.001 0.000 0.263 894 M C 2.309 178.557 176.300 -0.088 0.000 1.062 894 M CA 1.126 56.386 55.300 -0.065 0.000 1.105 894 M CB -0.202 32.341 32.600 -0.094 0.000 1.385 894 M HN 0.094 nan 8.290 nan 0.000 0.417 895 M N -0.137 119.432 119.600 -0.052 0.000 2.132 895 M HA -0.075 4.404 4.480 -0.001 0.000 0.263 895 M C 2.524 178.871 176.300 0.079 0.000 1.065 895 M CA 1.716 57.011 55.300 -0.008 0.000 1.122 895 M CB -1.351 31.317 32.600 0.113 0.000 1.365 895 M HN 0.325 nan 8.290 nan 0.000 0.411 896 A N -0.197 122.671 122.820 0.080 0.000 1.930 896 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 896 A C 2.156 179.724 177.584 -0.026 0.000 1.175 896 A CA 1.887 53.916 52.037 -0.013 0.000 0.627 896 A CB -0.711 18.287 19.000 -0.003 0.000 0.815 896 A HN 0.588 nan 8.150 nan 0.000 0.443 897 E N -0.175 120.019 120.200 -0.011 0.000 2.028 897 E HA -0.141 4.209 4.350 -0.001 0.000 0.191 897 E C 1.911 178.519 176.600 0.013 0.000 0.988 897 E CA 1.203 57.599 56.400 -0.007 0.000 0.799 897 E CB -0.202 29.489 29.700 -0.014 0.000 0.755 897 E HN 0.644 nan 8.360 nan 0.000 0.447 898 I N 0.961 121.531 120.570 0.000 0.000 2.226 898 I HA -0.258 3.912 4.170 -0.001 0.000 0.245 898 I C 2.291 178.501 176.117 0.154 0.000 1.100 898 I CA 0.945 62.270 61.300 0.041 0.000 1.374 898 I CB -0.154 37.800 38.000 -0.077 0.000 1.057 898 I HN 0.212 nan 8.210 nan 0.000 0.413 899 I N 0.372 121.040 120.570 0.163 0.000 2.676 899 I HA -0.187 3.983 4.170 -0.001 0.000 0.259 899 I C 2.422 178.660 176.117 0.201 0.000 1.194 899 I CA 1.207 62.654 61.300 0.246 0.000 1.473 899 I CB -0.250 37.888 38.000 0.230 0.000 1.096 899 I HN 0.293 nan 8.210 nan 0.000 0.443 900 S N -0.686 115.080 115.700 0.109 0.000 2.483 900 S HA 0.083 4.553 4.470 -0.001 0.000 0.221 900 S C 1.625 176.296 174.600 0.118 0.000 1.030 900 S CA 0.091 58.355 58.200 0.107 0.000 0.925 900 S CB 0.036 63.244 63.200 0.013 0.000 0.795 900 S HN 0.191 nan 8.310 nan 0.000 0.511 901 V N 1.108 121.082 119.914 0.100 0.000 2.690 901 V HA 0.102 4.221 4.120 -0.001 0.000 0.240 901 V C 2.580 178.746 176.094 0.119 0.000 1.078 901 V CA 0.668 63.022 62.300 0.089 0.000 1.102 901 V CB -0.323 31.536 31.823 0.061 0.000 0.800 901 V HN 0.321 nan 8.190 nan 0.000 0.479 902 Q N 0.021 119.914 119.800 0.155 0.000 2.134 902 Q HA 0.064 4.403 4.340 -0.001 0.000 0.195 902 Q C 2.389 178.514 176.000 0.208 0.000 0.958 902 Q CA 1.100 57.049 55.803 0.243 0.000 0.840 902 Q CB -0.598 28.291 28.738 0.252 0.000 0.918 902 Q HN 0.473 nan 8.270 nan 0.000 0.467 903 V N 2.293 122.309 119.914 0.170 0.000 2.332 903 V HA -0.195 3.924 4.120 -0.001 0.000 0.248 903 V C -0.709 175.345 176.094 -0.066 0.000 1.055 903 V CA 2.024 64.337 62.300 0.022 0.000 1.038 903 V CB -1.714 30.193 31.823 0.140 0.000 0.651 903 V HN 0.204 nan 8.190 nan 0.000 0.450 904 P HA -0.154 nan 4.420 nan 0.000 0.218 904 P C 1.549 178.774 177.300 -0.124 0.000 1.148 904 P CA 1.359 64.373 63.100 -0.143 0.000 0.822 904 P CB -0.076 31.607 31.700 -0.028 0.000 0.784 905 K N -0.945 119.418 120.400 -0.063 0.000 2.209 905 K HA -0.070 4.250 4.320 -0.001 0.000 0.204 905 K C 1.946 178.445 176.600 -0.168 0.000 1.048 905 K CA 1.048 57.280 56.287 -0.091 0.000 0.940 905 K CB -0.409 32.061 32.500 -0.049 0.000 0.729 905 K HN 0.226 nan 8.250 nan 0.000 0.451 906 I N 0.699 121.152 120.570 -0.194 0.000 2.339 906 I HA -0.207 3.963 4.170 -0.001 0.000 0.245 906 I C 1.990 178.013 176.117 -0.157 0.000 1.096 906 I CA 0.889 62.058 61.300 -0.218 0.000 1.408 906 I CB -0.161 37.673 38.000 -0.277 0.000 1.092 906 I HN 0.062 nan 8.210 nan 0.000 0.423 907 L N 0.620 121.741 121.223 -0.171 0.000 2.265 907 L HA -0.148 4.192 4.340 -0.001 0.000 0.215 907 L C 2.426 179.211 176.870 -0.141 0.000 1.117 907 L CA 1.355 56.101 54.840 -0.156 0.000 0.782 907 L CB -0.628 41.276 42.059 -0.259 0.000 0.914 907 L HN 0.353 nan 8.230 nan 0.000 0.441 908 S N -0.976 114.639 115.700 -0.142 0.000 2.593 908 S HA 0.196 4.665 4.470 -0.001 0.000 0.217 908 S C 1.518 176.067 174.600 -0.085 0.000 0.966 908 S CA 0.303 58.438 58.200 -0.108 0.000 0.914 908 S CB 0.454 63.594 63.200 -0.100 0.000 0.776 908 S HN 0.527 nan 8.310 nan 0.000 0.523 909 G N 1.495 110.240 108.800 -0.091 0.000 2.159 909 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.256 909 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.256 909 G C 0.716 175.560 174.900 -0.093 0.000 0.977 909 G CA 0.494 45.547 45.100 -0.078 0.000 0.652 909 G HN 0.558 nan 8.290 nan 0.000 0.531 910 K N -0.863 119.468 120.400 -0.114 0.000 2.305 910 K HA 0.374 4.693 4.320 -0.001 0.000 0.199 910 K C 0.604 177.097 176.600 -0.179 0.000 1.047 910 K CA 0.961 57.175 56.287 -0.121 0.000 0.976 910 K CB 0.652 33.090 32.500 -0.103 0.000 0.765 910 K HN 0.295 nan 8.250 nan 0.000 0.474 911 V N 2.706 122.477 119.914 -0.239 0.000 2.577 911 V HA 0.227 4.346 4.120 -0.001 0.000 0.303 911 V C -0.796 175.146 176.094 -0.252 0.000 1.042 911 V CA -0.949 61.140 62.300 -0.351 0.000 0.872 911 V CB 1.688 33.098 31.823 -0.688 0.000 0.998 911 V HN 0.154 nan 8.190 nan 0.000 0.423 912 K N 4.171 124.451 120.400 -0.200 0.000 2.480 912 K HA 0.784 5.103 4.320 -0.001 0.000 0.258 912 K C -3.271 173.244 176.600 -0.143 0.000 0.990 912 K CA -2.222 53.986 56.287 -0.131 0.000 0.857 912 K CB 2.520 34.980 32.500 -0.066 0.000 1.384 912 K HN 0.246 nan 8.250 nan 0.000 0.446 913 P HA 0.213 nan 4.420 nan 0.000 0.274 913 P C -0.701 176.402 177.300 -0.328 0.000 1.231 913 P CA -0.290 62.630 63.100 -0.300 0.000 0.790 913 P CB 0.470 31.860 31.700 -0.518 0.000 0.951 914 I N 2.701 123.087 120.570 -0.307 0.000 2.307 914 I HA 0.246 4.415 4.170 -0.001 0.000 0.289 914 I C -0.171 175.729 176.117 -0.361 0.000 1.021 914 I CA -0.495 60.664 61.300 -0.236 0.000 1.224 914 I CB 0.214 38.127 38.000 -0.145 0.000 1.376 914 I HN 0.304 nan 8.210 nan 0.000 0.470 915 Y N 4.868 125.092 120.300 -0.127 0.000 2.352 915 Y HA 0.255 4.805 4.550 -0.001 0.000 0.326 915 Y C 0.692 176.470 175.900 -0.202 0.000 1.166 915 Y CA -0.266 57.774 58.100 -0.101 0.000 1.182 915 Y CB 1.159 39.617 38.460 -0.003 0.000 1.216 915 Y HN 0.433 nan 8.280 nan 0.000 0.474 916 F N -0.402 119.595 119.950 0.078 0.000 2.149 916 F HA -0.060 4.467 4.527 -0.000 0.000 0.294 916 F C 1.084 176.718 175.800 -0.277 0.000 1.095 916 F CA 0.968 58.873 58.000 -0.160 0.000 1.276 916 F CB 0.125 38.911 39.000 -0.357 0.000 1.023 916 F HN 0.450 nan 8.300 nan 0.000 0.480 917 H N -0.790 118.448 119.070 0.280 0.000 2.502 917 H HA 0.349 4.905 4.556 -0.000 0.000 0.338 917 H C 0.096 175.469 175.328 0.075 0.000 1.155 917 H CA -0.463 55.681 56.048 0.159 0.000 1.237 917 H CB 1.107 30.929 29.762 0.100 0.000 1.534 917 H HN -0.079 nan 8.280 nan 0.000 0.523 918 T N 0.000 114.650 114.554 0.159 0.000 3.816 918 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 918 T CA 0.000 62.128 62.100 0.047 0.000 1.349 918 T CB 0.000 68.900 68.868 0.052 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658