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 2q7i_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 IIXXXXXXXX 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 0.000 177.336 177.300 0.060 0.000 1.155 671 P CA 0.000 63.132 63.100 0.053 0.000 0.800 671 P CB 0.000 31.732 31.700 0.054 0.000 0.726 672 I N 0.223 120.830 120.570 0.062 0.000 2.163 672 I HA -0.197 3.777 4.170 -0.326 0.000 0.243 672 I C 2.063 178.223 176.117 0.072 0.000 1.085 672 I CA 1.263 62.596 61.300 0.055 0.000 1.347 672 I CB -0.879 37.151 38.000 0.051 0.000 1.044 672 I HN 0.272 nan 8.210 nan 0.000 0.408 673 F N 1.435 121.360 119.950 -0.041 0.000 2.102 673 F HA -0.200 4.130 4.527 -0.328 0.000 0.298 673 F C 2.438 178.220 175.800 -0.031 0.000 1.105 673 F CA 1.640 59.603 58.000 -0.062 0.000 1.239 673 F CB -0.370 38.563 39.000 -0.111 0.000 0.991 673 F HN -0.094 nan 8.300 nan 0.000 0.474 674 L N 0.080 121.308 121.223 0.008 0.000 2.141 674 L HA -0.228 3.916 4.340 -0.326 0.000 0.209 674 L C 2.188 179.010 176.870 -0.081 0.000 1.094 674 L CA 0.951 55.750 54.840 -0.068 0.000 0.763 674 L CB -0.761 41.334 42.059 0.061 0.000 0.908 674 L HN 0.176 nan 8.230 nan 0.000 0.437 675 N N -0.198 118.479 118.700 -0.038 0.000 2.061 675 N HA -0.182 4.362 4.740 -0.326 0.000 0.193 675 N C 1.809 177.284 175.510 -0.059 0.000 1.030 675 N CA 1.416 54.449 53.050 -0.029 0.000 0.856 675 N CB -0.549 37.933 38.487 -0.008 0.000 1.023 675 N HN 0.099 nan 8.380 nan 0.000 0.424 676 V N 1.584 121.433 119.914 -0.108 0.000 2.295 676 V HA -0.159 3.766 4.120 -0.326 0.000 0.246 676 V C 2.410 178.422 176.094 -0.136 0.000 1.049 676 V CA 1.172 63.400 62.300 -0.121 0.000 1.024 676 V CB -0.567 31.166 31.823 -0.150 0.000 0.648 676 V HN 0.254 nan 8.190 nan 0.000 0.447 677 L N 0.203 121.281 121.223 -0.242 0.000 2.042 677 L HA -0.203 3.942 4.340 -0.326 0.000 0.210 677 L C 3.029 179.890 176.870 -0.015 0.000 1.076 677 L CA 2.135 56.887 54.840 -0.147 0.000 0.749 677 L CB -1.120 40.789 42.059 -0.250 0.000 0.893 677 L HN 0.559 nan 8.230 nan 0.000 0.432 678 E N 0.478 120.661 120.200 -0.027 0.000 2.106 678 E HA -0.130 4.024 4.350 -0.326 0.000 0.192 678 E C 2.270 178.889 176.600 0.032 0.000 0.984 678 E CA 1.333 57.743 56.400 0.017 0.000 0.806 678 E CB -0.662 29.047 29.700 0.015 0.000 0.750 678 E HN 0.574 nan 8.360 nan 0.000 0.458 679 A N 0.982 123.811 122.820 0.016 0.000 1.930 679 A HA 0.085 4.209 4.320 -0.326 0.000 0.217 679 A C 2.413 180.029 177.584 0.053 0.000 1.175 679 A CA 1.625 53.678 52.037 0.026 0.000 0.627 679 A CB -0.524 18.481 19.000 0.008 0.000 0.815 679 A HN 0.941 nan 8.150 nan 0.000 0.443 680 I N -2.841 117.776 120.570 0.077 0.000 3.793 680 I HA 0.229 4.203 4.170 -0.326 0.000 0.315 680 I C 0.517 176.788 176.117 0.257 0.000 1.275 680 I CA -0.071 61.315 61.300 0.144 0.000 1.214 680 I CB -0.136 37.924 38.000 0.101 0.000 1.018 680 I HN 0.089 nan 8.210 nan 0.000 0.439 681 E N 3.928 124.239 120.200 0.184 0.000 2.415 681 E HA 0.215 4.369 4.350 -0.326 0.000 0.260 681 E C -2.110 174.531 176.600 0.068 0.000 1.016 681 E CA -1.709 54.765 56.400 0.122 0.000 0.924 681 E CB 0.212 29.958 29.700 0.075 0.000 0.961 681 E HN 0.232 nan 8.360 nan 0.000 0.459 682 P HA 0.123 nan 4.420 nan 0.000 0.267 682 P C 0.023 177.296 177.300 -0.045 0.000 1.200 682 P CA 0.007 63.103 63.100 -0.007 0.000 0.772 682 P CB 0.952 32.603 31.700 -0.082 0.000 0.855 683 G N 0.716 109.481 108.800 -0.058 0.000 2.582 683 G HA2 0.321 4.086 3.960 -0.326 0.000 0.232 683 G HA3 0.321 4.086 3.960 -0.326 0.000 0.232 683 G C -0.562 174.268 174.900 -0.118 0.000 1.458 683 G CA -0.550 44.514 45.100 -0.060 0.000 1.062 683 G HN 0.402 nan 8.290 nan 0.000 0.566 684 V N -0.200 119.669 119.914 -0.075 0.000 2.614 684 V HA 0.336 4.260 4.120 -0.326 0.000 0.291 684 V C -0.007 176.027 176.094 -0.099 0.000 1.049 684 V CA -0.174 62.094 62.300 -0.054 0.000 1.038 684 V CB 1.140 32.962 31.823 -0.002 0.000 0.980 684 V HN 0.336 nan 8.190 nan 0.000 0.481 685 V N 4.299 124.163 119.914 -0.084 0.000 2.483 685 V HA 0.353 4.277 4.120 -0.326 0.000 0.297 685 V C -0.079 176.013 176.094 -0.003 0.000 1.027 685 V CA -0.571 61.688 62.300 -0.069 0.000 0.855 685 V CB 1.627 33.382 31.823 -0.113 0.000 0.995 685 V HN 0.992 nan 8.190 nan 0.000 0.424 686 C N 3.033 122.342 119.300 0.014 0.000 2.398 686 C HA 0.632 4.896 4.460 -0.326 0.000 0.364 686 C C 1.740 176.745 174.990 0.024 0.000 1.219 686 C CA 0.159 59.187 59.018 0.016 0.000 2.312 686 C CB 1.228 28.979 27.740 0.019 0.000 2.428 686 C HN 1.028 nan 8.230 nan 0.000 0.564 687 A N 1.172 124.006 122.820 0.022 0.000 2.081 687 A HA 0.423 4.547 4.320 -0.326 0.000 0.214 687 A C 1.761 179.368 177.584 0.037 0.000 1.158 687 A CA 1.097 53.148 52.037 0.024 0.000 0.724 687 A CB -0.803 18.205 19.000 0.013 0.000 0.826 687 A HN 2.126 nan 8.150 nan 0.000 0.463 688 G N -1.110 107.716 108.800 0.043 0.000 2.147 688 G HA2 -0.294 3.470 3.960 -0.326 0.000 0.244 688 G HA3 -0.294 3.470 3.960 -0.326 0.000 0.244 688 G C 0.071 174.999 174.900 0.048 0.000 1.005 688 G CA 0.500 45.621 45.100 0.034 0.000 0.713 688 G HN 0.989 nan 8.290 nan 0.000 0.515 689 H N 0.896 119.954 119.070 -0.020 0.000 2.764 689 H HA 0.452 4.813 4.556 -0.325 0.000 0.341 689 H C 0.089 175.408 175.328 -0.014 0.000 1.072 689 H CA 0.127 56.163 56.048 -0.019 0.000 1.444 689 H CB 0.984 30.739 29.762 -0.011 0.000 1.458 689 H HN 0.111 nan 8.280 nan 0.000 0.572 690 D N 3.682 123.725 120.400 -0.595 0.000 2.402 690 D HA -0.016 4.428 4.640 -0.326 0.000 0.235 690 D C 0.220 176.227 176.300 -0.488 0.000 1.226 690 D CA -0.013 53.744 54.000 -0.404 0.000 0.918 690 D CB 0.022 40.658 40.800 -0.273 0.000 1.043 690 D HN 0.592 nan 8.370 nan 0.000 0.506 691 N N 3.186 121.769 118.700 -0.195 0.000 2.550 691 N HA -0.074 4.470 4.740 -0.326 0.000 0.186 691 N C 0.661 176.152 175.510 -0.032 0.000 1.110 691 N CA 0.165 53.197 53.050 -0.029 0.000 0.912 691 N CB 0.286 38.810 38.487 0.061 0.000 0.968 691 N HN 0.443 nan 8.380 nan 0.000 0.448 692 N N 1.264 119.924 118.700 -0.067 0.000 2.376 692 N HA -0.074 4.470 4.740 -0.326 0.000 0.177 692 N C 0.762 176.250 175.510 -0.037 0.000 1.024 692 N CA 0.258 53.283 53.050 -0.041 0.000 0.893 692 N CB 0.155 38.617 38.487 -0.041 0.000 0.980 692 N HN 0.562 nan 8.380 nan 0.000 0.439 693 Q N 2.407 122.167 119.800 -0.066 0.000 2.352 693 Q HA 0.237 4.381 4.340 -0.326 0.000 0.260 693 Q C -2.412 173.594 176.000 0.010 0.000 0.976 693 Q CA -1.484 54.296 55.803 -0.038 0.000 0.881 693 Q CB 0.223 28.920 28.738 -0.068 0.000 1.235 693 Q HN -0.005 nan 8.270 nan 0.000 0.419 694 P HA 0.011 nan 4.420 nan 0.000 0.269 694 P C -0.784 176.574 177.300 0.097 0.000 1.215 694 P CA -0.036 63.103 63.100 0.065 0.000 0.780 694 P CB 0.445 32.182 31.700 0.061 0.000 0.898 695 D N 0.600 121.085 120.400 0.142 0.000 2.455 695 D HA 0.212 4.656 4.640 -0.326 0.000 0.241 695 D C 0.534 176.894 176.300 0.099 0.000 1.138 695 D CA 0.742 54.819 54.000 0.129 0.000 0.877 695 D CB 0.289 41.183 40.800 0.156 0.000 1.187 695 D HN 0.398 nan 8.370 nan 0.000 0.451 696 S N 0.888 116.630 115.700 0.069 0.000 2.556 696 S HA 0.274 4.548 4.470 -0.326 0.000 0.271 696 S C 0.493 175.145 174.600 0.086 0.000 1.135 696 S CA -0.917 57.332 58.200 0.083 0.000 0.858 696 S CB 1.008 64.259 63.200 0.085 0.000 1.114 696 S HN 0.282 nan 8.310 nan 0.000 0.468 697 F N 2.491 122.432 119.950 -0.016 0.000 2.065 697 F HA -0.042 4.289 4.527 -0.327 0.000 0.298 697 F C 2.421 178.230 175.800 0.015 0.000 1.112 697 F CA 2.476 60.474 58.000 -0.003 0.000 1.212 697 F CB -0.938 38.065 39.000 0.006 0.000 0.975 697 F HN 0.846 nan 8.300 nan 0.000 0.476 698 A N 0.347 123.135 122.820 -0.054 0.000 1.902 698 A HA -0.062 4.063 4.320 -0.326 0.000 0.217 698 A C 2.424 179.918 177.584 -0.150 0.000 1.181 698 A CA 2.090 54.033 52.037 -0.157 0.000 0.623 698 A CB -1.621 17.384 19.000 0.008 0.000 0.818 698 A HN 0.570 nan 8.150 nan 0.000 0.443 699 A N -0.479 122.313 122.820 -0.047 0.000 1.897 699 A HA 0.058 4.182 4.320 -0.326 0.000 0.215 699 A C 2.176 179.777 177.584 0.028 0.000 1.181 699 A CA 1.353 53.405 52.037 0.025 0.000 0.620 699 A CB -0.548 18.513 19.000 0.101 0.000 0.821 699 A HN 0.455 nan 8.150 nan 0.000 0.443 700 L N -0.596 120.594 121.223 -0.054 0.000 2.056 700 L HA -0.131 4.013 4.340 -0.326 0.000 0.207 700 L C 2.442 179.210 176.870 -0.169 0.000 1.078 700 L CA 0.667 55.428 54.840 -0.130 0.000 0.749 700 L CB -0.396 41.588 42.059 -0.126 0.000 0.901 700 L HN 0.295 nan 8.230 nan 0.000 0.433 701 L N -0.875 120.179 121.223 -0.281 0.000 2.109 701 L HA -0.104 4.040 4.340 -0.326 0.000 0.207 701 L C 2.660 179.329 176.870 -0.334 0.000 1.086 701 L CA 1.375 56.007 54.840 -0.347 0.000 0.760 701 L CB -0.966 40.751 42.059 -0.571 0.000 0.910 701 L HN 0.225 nan 8.230 nan 0.000 0.437 702 S N -0.361 115.170 115.700 -0.281 0.000 2.382 702 S HA -0.145 4.129 4.470 -0.326 0.000 0.228 702 S C 2.186 176.689 174.600 -0.163 0.000 1.027 702 S CA 1.457 59.519 58.200 -0.229 0.000 0.991 702 S CB 0.021 63.137 63.200 -0.139 0.000 0.823 702 S HN 0.391 nan 8.310 nan 0.000 0.469 703 S N 1.462 117.103 115.700 -0.099 0.000 2.387 703 S HA 0.111 4.385 4.470 -0.326 0.000 0.226 703 S C 1.791 176.309 174.600 -0.137 0.000 1.026 703 S CA 0.676 58.848 58.200 -0.048 0.000 0.972 703 S CB -0.337 62.908 63.200 0.075 0.000 0.814 703 S HN 0.352 nan 8.310 nan 0.000 0.477 704 L N 1.728 122.816 121.223 -0.225 0.000 2.046 704 L HA -0.157 3.988 4.340 -0.326 0.000 0.208 704 L C 2.172 178.925 176.870 -0.195 0.000 1.077 704 L CA 0.914 55.581 54.840 -0.288 0.000 0.747 704 L CB -0.644 41.176 42.059 -0.398 0.000 0.896 704 L HN 0.263 nan 8.230 nan 0.000 0.432 705 N N -0.153 118.409 118.700 -0.229 0.000 2.120 705 N HA -0.216 4.328 4.740 -0.326 0.000 0.188 705 N C 1.813 177.245 175.510 -0.130 0.000 1.024 705 N CA 1.220 54.134 53.050 -0.226 0.000 0.852 705 N CB -0.212 37.996 38.487 -0.465 0.000 1.003 705 N HN 0.277 nan 8.380 nan 0.000 0.424 706 E N 0.939 121.070 120.200 -0.114 0.000 2.110 706 E HA -0.097 4.057 4.350 -0.326 0.000 0.193 706 E C 1.853 178.431 176.600 -0.037 0.000 0.988 706 E CA 0.518 56.881 56.400 -0.061 0.000 0.804 706 E CB -0.435 29.239 29.700 -0.043 0.000 0.745 706 E HN 0.208 nan 8.360 nan 0.000 0.458 707 L N 0.061 121.258 121.223 -0.043 0.000 2.046 707 L HA 0.020 4.164 4.340 -0.326 0.000 0.208 707 L C 2.202 179.078 176.870 0.010 0.000 1.077 707 L CA 2.429 57.261 54.840 -0.013 0.000 0.747 707 L CB -1.127 40.912 42.059 -0.033 0.000 0.896 707 L HN 0.255 nan 8.230 nan 0.000 0.432 708 G N -1.225 107.573 108.800 -0.003 0.000 2.446 708 G HA2 -0.365 3.400 3.960 -0.326 0.000 0.217 708 G HA3 -0.365 3.400 3.960 -0.326 0.000 0.217 708 G C 1.493 176.364 174.900 -0.049 0.000 1.168 708 G CA 0.929 46.035 45.100 0.011 0.000 0.771 708 G HN 0.477 nan 8.290 nan 0.000 0.551 709 E N 0.401 120.566 120.200 -0.059 0.000 2.085 709 E HA -0.092 4.062 4.350 -0.326 0.000 0.194 709 E C 2.661 179.246 176.600 -0.024 0.000 0.994 709 E CA 1.085 57.448 56.400 -0.063 0.000 0.801 709 E CB -0.122 29.552 29.700 -0.045 0.000 0.743 709 E HN 0.453 nan 8.360 nan 0.000 0.453 710 R N -0.290 120.219 120.500 0.015 0.000 2.066 710 R HA -0.060 4.084 4.340 -0.326 0.000 0.232 710 R C 2.603 178.996 176.300 0.155 0.000 1.131 710 R CA 1.530 57.671 56.100 0.069 0.000 0.955 710 R CB -0.244 30.107 30.300 0.085 0.000 0.851 710 R HN 0.299 nan 8.270 nan 0.000 0.432 711 Q N 0.428 120.307 119.800 0.133 0.000 2.167 711 Q HA -0.144 4.000 4.340 -0.326 0.000 0.202 711 Q C 2.104 178.183 176.000 0.133 0.000 0.970 711 Q CA 0.882 56.784 55.803 0.165 0.000 0.855 711 Q CB -0.094 28.711 28.738 0.112 0.000 0.911 711 Q HN 0.160 nan 8.270 nan 0.000 0.438 712 L N 0.309 121.559 121.223 0.045 0.000 2.079 712 L HA -0.168 3.976 4.340 -0.326 0.000 0.210 712 L C 2.079 178.957 176.870 0.014 0.000 1.081 712 L CA 1.436 56.275 54.840 -0.001 0.000 0.752 712 L CB -0.520 41.463 42.059 -0.127 0.000 0.896 712 L HN -0.024 nan 8.230 nan 0.000 0.433 713 V N -0.393 119.511 119.914 -0.017 0.000 2.287 713 V HA -0.339 3.585 4.120 -0.326 0.000 0.248 713 V C 2.573 178.611 176.094 -0.093 0.000 1.053 713 V CA 2.061 64.309 62.300 -0.086 0.000 1.027 713 V CB -1.007 30.713 31.823 -0.171 0.000 0.646 713 V HN 0.566 nan 8.190 nan 0.000 0.447 714 H N -0.715 118.376 119.070 0.035 0.000 2.389 714 H HA -0.060 4.301 4.556 -0.326 0.000 0.299 714 H C 2.414 177.801 175.328 0.098 0.000 1.081 714 H CA 1.766 57.846 56.048 0.054 0.000 1.345 714 H CB -0.149 29.630 29.762 0.027 0.000 1.393 714 H HN 0.321 nan 8.280 nan 0.000 0.520 715 V N 0.696 120.730 119.914 0.201 0.000 2.427 715 V HA -0.181 3.743 4.120 -0.326 0.000 0.248 715 V C 2.727 178.976 176.094 0.257 0.000 1.051 715 V CA 1.018 63.461 62.300 0.239 0.000 1.048 715 V CB -0.448 31.485 31.823 0.184 0.000 0.666 715 V HN 0.162 nan 8.190 nan 0.000 0.456 716 V N -0.203 119.788 119.914 0.128 0.000 2.307 716 V HA -0.262 3.662 4.120 -0.326 0.000 0.245 716 V C 2.405 178.520 176.094 0.034 0.000 1.045 716 V CA 2.041 64.378 62.300 0.060 0.000 1.024 716 V CB -0.670 31.172 31.823 0.032 0.000 0.651 716 V HN 0.529 nan 8.190 nan 0.000 0.449 717 K N -1.098 119.338 120.400 0.060 0.000 2.057 717 K HA -0.251 3.873 4.320 -0.326 0.000 0.207 717 K C 1.949 178.594 176.600 0.074 0.000 1.049 717 K CA 2.065 58.382 56.287 0.049 0.000 0.931 717 K CB -0.345 32.184 32.500 0.048 0.000 0.714 717 K HN 0.647 nan 8.250 nan 0.000 0.440 718 W N 1.634 122.899 121.300 -0.057 0.000 2.354 718 W HA -0.215 4.250 4.660 -0.326 0.000 0.315 718 W C 2.185 178.596 176.519 -0.179 0.000 1.206 718 W CA 2.076 59.373 57.345 -0.079 0.000 1.290 718 W CB -0.472 28.961 29.460 -0.045 0.000 1.152 718 W HN 0.051 nan 8.180 nan 0.000 0.489 719 A N 0.845 123.431 122.820 -0.390 0.000 1.908 719 A HA -0.238 3.886 4.320 -0.326 0.000 0.218 719 A C 1.949 178.825 177.584 -1.180 0.000 1.181 719 A CA 2.159 53.572 52.037 -1.041 0.000 0.627 719 A CB -0.837 17.697 19.000 -0.776 0.000 0.818 719 A HN 0.432 nan 8.150 nan 0.000 0.445 720 K N -0.473 119.549 120.400 -0.630 0.000 2.283 720 K HA 0.029 4.154 4.320 -0.326 0.000 0.202 720 K C 1.674 178.197 176.600 -0.129 0.000 1.048 720 K CA 0.861 56.992 56.287 -0.259 0.000 0.948 720 K CB -0.185 32.302 32.500 -0.021 0.000 0.742 720 K HN 0.448 nan 8.250 nan 0.000 0.458 721 A N 0.809 123.497 122.820 -0.220 0.000 2.275 721 A HA 0.157 4.282 4.320 -0.326 0.000 0.212 721 A C 0.592 178.070 177.584 -0.176 0.000 1.201 721 A CA -0.185 51.769 52.037 -0.138 0.000 0.843 721 A CB -0.031 18.910 19.000 -0.099 0.000 0.873 721 A HN 0.088 nan 8.150 nan 0.000 0.492 722 L N 1.060 122.112 121.223 -0.286 0.000 2.426 722 L HA 0.209 4.353 4.340 -0.326 0.000 0.271 722 L C -2.177 174.747 176.870 0.091 0.000 1.169 722 L CA -1.875 52.858 54.840 -0.178 0.000 0.836 722 L CB 0.508 42.402 42.059 -0.276 0.000 1.112 722 L HN 0.048 nan 8.230 nan 0.000 0.465 723 P HA -0.001 nan 4.420 nan 0.000 0.261 723 P C 0.705 178.179 177.300 0.290 0.000 1.183 723 P CA 0.861 64.082 63.100 0.202 0.000 0.761 723 P CB 0.581 32.418 31.700 0.228 0.000 0.785 724 G N 2.866 111.768 108.800 0.170 0.000 2.205 724 G HA2 -0.389 3.375 3.960 -0.326 0.000 0.261 724 G HA3 -0.389 3.375 3.960 -0.326 0.000 0.261 724 G C 0.847 175.817 174.900 0.116 0.000 0.980 724 G CA 0.219 45.387 45.100 0.113 0.000 0.632 724 G HN 0.495 nan 8.290 nan 0.000 0.533 725 F N 1.588 121.567 119.950 0.049 0.000 2.202 725 F HA 0.035 4.367 4.527 -0.326 0.000 0.301 725 F C 2.571 178.390 175.800 0.031 0.000 1.082 725 F CA 2.162 60.197 58.000 0.057 0.000 1.313 725 F CB -0.085 38.940 39.000 0.043 0.000 1.024 725 F HN 0.234 nan 8.300 nan 0.000 0.495 726 R N 0.033 120.560 120.500 0.045 0.000 2.316 726 R HA -0.057 4.087 4.340 -0.326 0.000 0.202 726 R C 1.635 177.860 176.300 -0.126 0.000 1.029 726 R CA 0.987 57.056 56.100 -0.052 0.000 1.018 726 R CB -0.632 29.677 30.300 0.014 0.000 0.888 726 R HN 0.480 nan 8.270 nan 0.000 0.471 727 N N 0.454 119.064 118.700 -0.150 0.000 2.289 727 N HA -0.084 4.460 4.740 -0.326 0.000 0.184 727 N C 0.073 175.470 175.510 -0.189 0.000 1.016 727 N CA 0.341 53.239 53.050 -0.253 0.000 0.872 727 N CB 0.013 38.333 38.487 -0.277 0.000 0.973 727 N HN 0.082 nan 8.380 nan 0.000 0.433 728 L N 1.192 122.335 121.223 -0.133 0.000 2.439 728 L HA 0.042 4.186 4.340 -0.326 0.000 0.269 728 L C 0.993 177.895 176.870 0.053 0.000 1.179 728 L CA -0.424 54.418 54.840 0.004 0.000 0.828 728 L CB 0.277 42.242 42.059 -0.156 0.000 1.106 728 L HN 0.339 nan 8.230 nan 0.000 0.467 729 H N 1.618 120.750 119.070 0.104 0.000 3.001 729 H HA -0.066 4.294 4.556 -0.327 0.000 0.334 729 H C 0.849 176.168 175.328 -0.015 0.000 1.034 729 H CA 0.452 56.535 56.048 0.057 0.000 1.420 729 H CB 1.474 31.267 29.762 0.050 0.000 1.405 729 H HN 0.491 nan 8.280 nan 0.000 0.593 730 V N 5.068 124.917 119.914 -0.108 0.000 2.392 730 V HA -0.275 3.649 4.120 -0.326 0.000 0.249 730 V C 1.419 177.602 176.094 0.147 0.000 1.059 730 V CA 2.521 64.820 62.300 -0.000 0.000 1.051 730 V CB -0.198 31.586 31.823 -0.064 0.000 0.658 730 V HN 0.753 nan 8.190 nan 0.000 0.455 731 D N -0.040 120.585 120.400 0.374 0.000 2.144 731 D HA -0.143 4.301 4.640 -0.326 0.000 0.199 731 D C 1.889 178.241 176.300 0.088 0.000 0.984 731 D CA 1.610 55.719 54.000 0.182 0.000 0.834 731 D CB -0.361 40.496 40.800 0.094 0.000 0.955 731 D HN 0.530 nan 8.370 nan 0.000 0.465 732 D N 0.484 120.949 120.400 0.109 0.000 2.149 732 D HA -0.086 4.358 4.640 -0.326 0.000 0.201 732 D C 2.105 178.438 176.300 0.054 0.000 0.972 732 D CA 0.523 54.560 54.000 0.061 0.000 0.835 732 D CB -0.238 40.614 40.800 0.088 0.000 0.966 732 D HN 0.320 nan 8.370 nan 0.000 0.476 733 Q N -0.001 119.793 119.800 -0.010 0.000 2.077 733 Q HA -0.153 3.991 4.340 -0.326 0.000 0.206 733 Q C 2.316 178.430 176.000 0.190 0.000 0.989 733 Q CA 1.355 57.131 55.803 -0.045 0.000 0.853 733 Q CB -0.151 28.485 28.738 -0.169 0.000 0.907 733 Q HN 0.341 nan 8.270 nan 0.000 0.418 734 M N -0.356 119.306 119.600 0.103 0.000 2.132 734 M HA -0.118 4.166 4.480 -0.326 0.000 0.263 734 M C 2.394 178.672 176.300 -0.035 0.000 1.065 734 M CA 1.273 56.613 55.300 0.066 0.000 1.122 734 M CB -0.330 32.293 32.600 0.038 0.000 1.365 734 M HN 0.250 nan 8.290 nan 0.000 0.411 735 A N 0.604 123.355 122.820 -0.114 0.000 1.877 735 A HA -0.132 3.992 4.320 -0.326 0.000 0.216 735 A C 2.231 179.509 177.584 -0.510 0.000 1.186 735 A CA 2.071 53.851 52.037 -0.429 0.000 0.620 735 A CB -1.284 17.545 19.000 -0.285 0.000 0.822 735 A HN 0.431 nan 8.150 nan 0.000 0.443 736 V N -1.599 118.271 119.914 -0.072 0.000 2.490 736 V HA -0.219 3.705 4.120 -0.326 0.000 0.250 736 V C 2.216 178.386 176.094 0.126 0.000 1.061 736 V CA 2.022 64.394 62.300 0.121 0.000 1.064 736 V CB -0.956 31.066 31.823 0.332 0.000 0.670 736 V HN 0.483 nan 8.190 nan 0.000 0.461 737 I N 0.211 120.861 120.570 0.134 0.000 2.202 737 I HA -0.227 3.747 4.170 -0.326 0.000 0.242 737 I C 2.966 179.231 176.117 0.247 0.000 1.091 737 I CA 1.956 63.365 61.300 0.181 0.000 1.368 737 I CB -0.473 37.623 38.000 0.161 0.000 1.058 737 I HN 0.312 nan 8.210 nan 0.000 0.410 738 Q N -0.407 119.454 119.800 0.102 0.000 2.224 738 Q HA -0.180 3.964 4.340 -0.326 0.000 0.203 738 Q C 1.877 178.113 176.000 0.393 0.000 0.970 738 Q CA 1.336 57.262 55.803 0.205 0.000 0.865 738 Q CB 0.026 28.746 28.738 -0.029 0.000 0.922 738 Q HN 0.526 nan 8.270 nan 0.000 0.445 739 Y N -1.246 119.198 120.300 0.240 0.000 2.397 739 Y HA 0.101 4.455 4.550 -0.327 0.000 0.292 739 Y C 2.118 178.032 175.900 0.024 0.000 1.115 739 Y CA 0.157 58.313 58.100 0.095 0.000 1.208 739 Y CB 0.136 38.617 38.460 0.034 0.000 1.046 739 Y HN -0.079 nan 8.280 nan 0.000 0.552 740 S N -0.047 115.789 115.700 0.226 0.000 2.524 740 S HA -0.024 4.250 4.470 -0.326 0.000 0.215 740 S C 1.616 176.255 174.600 0.065 0.000 0.986 740 S CA -0.122 58.140 58.200 0.103 0.000 0.911 740 S CB -0.293 62.969 63.200 0.103 0.000 0.805 740 S HN 0.659 nan 8.310 nan 0.000 0.501 741 W N 1.076 122.464 121.300 0.146 0.000 2.338 741 W HA -0.178 4.287 4.660 -0.325 0.000 0.304 741 W C 1.607 178.194 176.519 0.112 0.000 1.212 741 W CA 1.023 58.438 57.345 0.118 0.000 1.264 741 W CB -1.189 28.342 29.460 0.119 0.000 1.142 741 W HN 0.337 nan 8.180 nan 0.000 0.512 742 M N 2.685 121.861 119.600 -0.706 0.000 2.080 742 M HA 0.034 4.318 4.480 -0.326 0.000 0.260 742 M C 2.442 178.611 176.300 -0.219 0.000 1.068 742 M CA 2.998 57.927 55.300 -0.618 0.000 1.109 742 M CB -1.239 30.741 32.600 -1.033 0.000 1.342 742 M HN 0.011 nan 8.290 nan 0.000 0.405 743 G N -0.172 108.518 108.800 -0.184 0.000 2.418 743 G HA2 -0.156 3.608 3.960 -0.326 0.000 0.217 743 G HA3 -0.156 3.608 3.960 -0.326 0.000 0.217 743 G C 1.536 176.456 174.900 0.033 0.000 1.158 743 G CA 1.040 46.099 45.100 -0.069 0.000 0.771 743 G HN 0.490 nan 8.290 nan 0.000 0.545 744 L N -0.255 120.988 121.223 0.033 0.000 2.012 744 L HA -0.125 4.019 4.340 -0.326 0.000 0.210 744 L C 3.131 180.071 176.870 0.118 0.000 1.073 744 L CA 1.446 56.321 54.840 0.057 0.000 0.748 744 L CB -0.288 41.794 42.059 0.037 0.000 0.891 744 L HN 0.245 nan 8.230 nan 0.000 0.431 745 M N -1.514 118.166 119.600 0.133 0.000 2.200 745 M HA -0.161 4.124 4.480 -0.326 0.000 0.265 745 M C 2.274 178.669 176.300 0.158 0.000 1.066 745 M CA 1.143 56.536 55.300 0.155 0.000 1.127 745 M CB -0.240 32.495 32.600 0.225 0.000 1.379 745 M HN 0.067 nan 8.290 nan 0.000 0.420 746 V N -0.033 119.969 119.914 0.145 0.000 2.343 746 V HA -0.269 3.655 4.120 -0.326 0.000 0.247 746 V C 2.136 178.363 176.094 0.221 0.000 1.051 746 V CA 1.869 64.251 62.300 0.136 0.000 1.036 746 V CB -0.701 31.174 31.823 0.086 0.000 0.654 746 V HN 0.350 nan 8.190 nan 0.000 0.451 747 F N 1.286 121.315 119.950 0.131 0.000 2.102 747 F HA -0.136 4.193 4.527 -0.329 0.000 0.298 747 F C 2.292 178.321 175.800 0.383 0.000 1.105 747 F CA 1.420 59.583 58.000 0.271 0.000 1.239 747 F CB -0.586 38.542 39.000 0.213 0.000 0.991 747 F HN 0.079 nan 8.300 nan 0.000 0.474 748 A N 0.390 123.425 122.820 0.358 0.000 1.902 748 A HA -0.210 3.914 4.320 -0.326 0.000 0.217 748 A C 2.339 179.981 177.584 0.097 0.000 1.181 748 A CA 1.725 53.928 52.037 0.275 0.000 0.623 748 A CB -0.864 18.251 19.000 0.192 0.000 0.818 748 A HN 0.494 nan 8.150 nan 0.000 0.443 749 M N 0.168 119.811 119.600 0.070 0.000 2.117 749 M HA -0.117 4.168 4.480 -0.326 0.000 0.262 749 M C 2.093 178.343 176.300 -0.083 0.000 1.065 749 M CA 2.054 57.335 55.300 -0.032 0.000 1.114 749 M CB -1.374 31.172 32.600 -0.090 0.000 1.361 749 M HN 0.390 nan 8.290 nan 0.000 0.408 750 G N -0.191 108.609 108.800 0.000 0.000 2.442 750 G HA2 -0.296 3.469 3.960 -0.326 0.000 0.219 750 G HA3 -0.296 3.469 3.960 -0.326 0.000 0.219 750 G C 1.467 176.367 174.900 0.000 0.000 1.141 750 G CA 0.741 45.887 45.100 0.076 0.000 0.763 750 G HN 0.714 nan 8.290 nan 0.000 0.554 751 W N 1.500 122.478 121.300 -0.538 0.000 2.354 751 W HA -0.062 4.400 4.660 -0.330 0.000 0.315 751 W C 2.641 178.785 176.519 -0.624 0.000 1.206 751 W CA 1.213 57.904 57.345 -1.090 0.000 1.290 751 W CB -0.114 28.288 29.460 -1.762 0.000 1.152 751 W HN 0.169 nan 8.180 nan 0.000 0.489 752 R N 0.255 120.508 120.500 -0.411 0.000 2.091 752 R HA -0.153 3.991 4.340 -0.326 0.000 0.238 752 R C 2.418 178.413 176.300 -0.508 0.000 1.136 752 R CA 2.053 57.879 56.100 -0.458 0.000 0.959 752 R CB -0.776 29.405 30.300 -0.197 0.000 0.856 752 R HN 0.072 nan 8.270 nan 0.000 0.437 753 S N 0.683 116.200 115.700 -0.305 0.000 2.382 753 S HA -0.153 4.122 4.470 -0.326 0.000 0.228 753 S C 1.497 175.928 174.600 -0.281 0.000 1.027 753 S CA 1.226 59.289 58.200 -0.227 0.000 0.991 753 S CB -0.301 62.808 63.200 -0.151 0.000 0.823 753 S HN 0.317 nan 8.310 nan 0.000 0.469 754 F N 3.090 122.754 119.950 -0.478 0.000 2.113 754 F HA -0.122 4.212 4.527 -0.323 0.000 0.297 754 F C 2.591 178.019 175.800 -0.620 0.000 1.103 754 F CA 1.855 59.546 58.000 -0.515 0.000 1.248 754 F CB -1.124 37.544 39.000 -0.553 0.000 0.999 754 F HN 0.281 nan 8.300 nan 0.000 0.475 755 T N -2.447 111.432 114.554 -1.125 0.000 2.985 755 T HA -0.030 4.124 4.350 -0.326 0.000 0.266 755 T C 1.541 175.771 174.700 -0.784 0.000 1.076 755 T CA 1.489 62.899 62.100 -1.149 0.000 1.135 755 T CB -0.736 67.479 68.868 -1.089 0.000 0.890 755 T HN 0.466 nan 8.240 nan 0.000 0.480 756 N N 0.767 119.047 118.700 -0.700 0.000 2.439 756 N HA 0.148 4.692 4.740 -0.326 0.000 0.176 756 N C 1.096 176.369 175.510 -0.396 0.000 1.029 756 N CA 0.863 53.553 53.050 -0.600 0.000 0.886 756 N CB 0.701 38.604 38.487 -0.973 0.000 1.057 756 N HN 0.405 nan 8.380 nan 0.000 0.437 757 V N -3.727 115.985 119.914 -0.336 0.000 3.111 757 V HA 0.459 4.383 4.120 -0.326 0.000 0.343 757 V C 0.320 176.299 176.094 -0.191 0.000 1.417 757 V CA 0.106 62.292 62.300 -0.190 0.000 1.142 757 V CB -0.718 31.067 31.823 -0.064 0.000 1.114 757 V HN 0.335 nan 8.190 nan 0.000 0.520 758 N N -0.022 118.504 118.700 -0.289 0.000 2.716 758 N HA -0.321 4.223 4.740 -0.326 0.000 0.250 758 N C 0.844 176.282 175.510 -0.120 0.000 1.033 758 N CA 1.673 54.583 53.050 -0.232 0.000 0.727 758 N CB -2.244 36.138 38.487 -0.176 0.000 0.950 758 N HN 1.915 nan 8.380 nan 0.000 0.541 759 S N -4.115 111.514 115.700 -0.119 0.000 3.270 759 S HA -0.258 4.016 4.470 -0.326 0.000 0.293 759 S C 1.601 176.153 174.600 -0.080 0.000 1.278 759 S CA 1.272 59.412 58.200 -0.100 0.000 1.038 759 S CB -1.284 61.838 63.200 -0.131 0.000 1.218 759 S HN 1.225 nan 8.310 nan 0.000 0.659 760 R N -0.761 119.701 120.500 -0.063 0.000 2.148 760 R HA 0.318 4.462 4.340 -0.326 0.000 0.223 760 R C 0.970 177.267 176.300 -0.005 0.000 1.088 760 R CA 1.540 57.623 56.100 -0.027 0.000 0.985 760 R CB -0.429 29.858 30.300 -0.023 0.000 0.880 760 R HN 0.706 nan 8.270 nan 0.000 0.451 761 M N -1.257 118.337 119.600 -0.009 0.000 2.683 761 M HA 0.466 4.751 4.480 -0.326 0.000 0.274 761 M C -1.250 175.036 176.300 -0.023 0.000 1.272 761 M CA -0.832 54.481 55.300 0.022 0.000 0.833 761 M CB 2.494 35.132 32.600 0.063 0.000 1.708 761 M HN -0.066 nan 8.290 nan 0.000 0.463 762 L N 1.720 122.918 121.223 -0.041 0.000 2.268 762 L HA 0.268 4.412 4.340 -0.326 0.000 0.289 762 L C -1.045 175.666 176.870 -0.266 0.000 1.064 762 L CA -0.326 54.353 54.840 -0.267 0.000 0.824 762 L CB 0.084 41.844 42.059 -0.498 0.000 1.202 762 L HN 0.574 nan 8.230 nan 0.000 0.433 763 Y N 3.739 123.838 120.300 -0.335 0.000 2.636 763 Y HA 0.128 4.482 4.550 -0.327 0.000 0.334 763 Y C 0.805 176.570 175.900 -0.224 0.000 1.286 763 Y CA -0.145 57.833 58.100 -0.203 0.000 1.688 763 Y CB -0.137 38.215 38.460 -0.179 0.000 1.662 763 Y HN 0.475 nan 8.280 nan 0.000 0.465 764 F N 2.048 121.912 119.950 -0.144 0.000 2.134 764 F HA 0.030 4.363 4.527 -0.323 0.000 0.299 764 F C 1.482 177.206 175.800 -0.126 0.000 1.097 764 F CA 1.272 59.180 58.000 -0.154 0.000 1.264 764 F CB -0.254 38.587 39.000 -0.265 0.000 1.001 764 F HN 0.394 nan 8.300 nan 0.000 0.479 765 A N -1.873 120.902 122.820 -0.075 0.000 2.599 765 A HA 0.517 4.641 4.320 -0.326 0.000 0.290 765 A C -2.131 175.168 177.584 -0.476 0.000 1.101 765 A CA -1.013 50.934 52.037 -0.150 0.000 0.674 765 A CB 0.275 19.254 19.000 -0.035 0.000 1.277 765 A HN -0.158 nan 8.150 nan 0.000 0.419 766 P HA -0.099 nan 4.420 nan 0.000 0.218 766 P C 0.355 177.536 177.300 -0.198 0.000 1.148 766 P CA 1.838 64.764 63.100 -0.290 0.000 0.822 766 P CB 0.066 31.765 31.700 -0.003 0.000 0.784 767 D N -1.692 118.646 120.400 -0.104 0.000 2.342 767 D HA 0.099 4.543 4.640 -0.326 0.000 0.221 767 D C 0.131 176.443 176.300 0.020 0.000 1.101 767 D CA -0.115 53.874 54.000 -0.018 0.000 0.837 767 D CB -0.273 40.543 40.800 0.026 0.000 0.938 767 D HN 0.094 nan 8.370 nan 0.000 0.508 768 L N 0.872 122.066 121.223 -0.049 0.000 2.440 768 L HA 0.288 4.432 4.340 -0.326 0.000 0.261 768 L C -1.691 175.235 176.870 0.094 0.000 1.382 768 L CA -0.630 54.223 54.840 0.021 0.000 0.871 768 L CB 1.485 43.539 42.059 -0.008 0.000 1.052 768 L HN -0.206 nan 8.230 nan 0.000 0.509 769 V N 3.103 123.066 119.914 0.081 0.000 2.370 769 V HA 0.452 4.376 4.120 -0.326 0.000 0.283 769 V C -0.264 176.027 176.094 0.329 0.000 1.023 769 V CA -0.390 61.971 62.300 0.103 0.000 0.857 769 V CB 1.360 33.157 31.823 -0.043 0.000 0.985 769 V HN 0.306 nan 8.190 nan 0.000 0.443 770 F N 5.283 125.291 119.950 0.097 0.000 2.404 770 F HA 0.423 4.753 4.527 -0.328 0.000 0.358 770 F C 0.725 176.567 175.800 0.071 0.000 1.120 770 F CA -1.199 56.872 58.000 0.118 0.000 1.144 770 F CB 0.931 40.072 39.000 0.236 0.000 1.133 770 F HN 0.696 nan 8.300 nan 0.000 0.495 771 N N 1.838 120.631 118.700 0.155 0.000 2.448 771 N HA 0.138 4.683 4.740 -0.326 0.000 0.274 771 N C 0.737 176.334 175.510 0.145 0.000 1.239 771 N CA -0.487 52.640 53.050 0.129 0.000 0.982 771 N CB 0.355 38.905 38.487 0.104 0.000 1.199 771 N HN 0.444 nan 8.380 nan 0.000 0.576 772 E N -1.049 119.251 120.200 0.166 0.000 2.118 772 E HA -0.239 3.915 4.350 -0.326 0.000 0.195 772 E C 1.261 178.024 176.600 0.272 0.000 0.992 772 E CA 1.205 57.748 56.400 0.238 0.000 0.804 772 E CB -0.416 29.436 29.700 0.254 0.000 0.741 772 E HN 0.650 nan 8.360 nan 0.000 0.458 773 Y N 1.803 122.158 120.300 0.091 0.000 2.181 773 Y HA -0.186 4.167 4.550 -0.327 0.000 0.288 773 Y C 2.322 178.249 175.900 0.045 0.000 1.146 773 Y CA 1.691 59.832 58.100 0.068 0.000 1.164 773 Y CB -0.071 38.398 38.460 0.016 0.000 0.982 773 Y HN -0.129 nan 8.280 nan 0.000 0.515 774 R N -0.642 119.795 120.500 -0.105 0.000 2.092 774 R HA -0.153 3.992 4.340 -0.326 0.000 0.231 774 R C 2.362 178.452 176.300 -0.351 0.000 1.119 774 R CA 1.781 57.599 56.100 -0.469 0.000 0.970 774 R CB -0.343 29.421 30.300 -0.895 0.000 0.864 774 R HN 0.410 nan 8.270 nan 0.000 0.440 775 M N -0.933 118.668 119.600 0.003 0.000 2.082 775 M HA -0.256 4.028 4.480 -0.326 0.000 0.258 775 M C 2.215 178.683 176.300 0.280 0.000 1.069 775 M CA 1.885 57.325 55.300 0.234 0.000 1.102 775 M CB -0.476 32.212 32.600 0.146 0.000 1.336 775 M HN 0.257 nan 8.290 nan 0.000 0.404 776 H N 0.605 119.793 119.070 0.197 0.000 2.299 776 H HA -0.063 4.296 4.556 -0.328 0.000 0.302 776 H C 1.898 177.208 175.328 -0.030 0.000 1.078 776 H CA 1.592 57.700 56.048 0.099 0.000 1.323 776 H CB 0.233 29.983 29.762 -0.019 0.000 1.381 776 H HN 0.015 nan 8.280 nan 0.000 0.498 777 K N 0.355 120.667 120.400 -0.146 0.000 2.211 777 K HA -0.075 4.050 4.320 -0.326 0.000 0.203 777 K C 2.281 178.889 176.600 0.014 0.000 1.050 777 K CA 1.102 57.286 56.287 -0.173 0.000 0.945 777 K CB -0.360 31.944 32.500 -0.326 0.000 0.732 777 K HN 0.513 nan 8.250 nan 0.000 0.451 778 S N 0.517 116.248 115.700 0.051 0.000 2.507 778 S HA -0.054 4.220 4.470 -0.326 0.000 0.235 778 S C 0.628 175.469 174.600 0.401 0.000 0.988 778 S CA 0.237 58.592 58.200 0.258 0.000 0.944 778 S CB -0.251 63.117 63.200 0.280 0.000 0.762 778 S HN 0.315 nan 8.310 nan 0.000 0.526 779 R N -0.763 119.832 120.500 0.158 0.000 3.878 779 R HA -0.117 4.027 4.340 -0.326 0.000 0.330 779 R C -0.165 176.227 176.300 0.153 0.000 1.186 779 R CA 1.399 57.564 56.100 0.108 0.000 0.885 779 R CB -2.407 27.935 30.300 0.070 0.000 1.377 779 R HN 0.515 nan 8.270 nan 0.000 0.523 780 M N -0.789 118.834 119.600 0.038 0.000 2.785 780 M HA 0.116 4.400 4.480 -0.326 0.000 0.374 780 M C 0.726 177.041 176.300 0.025 0.000 1.221 780 M CA -0.165 55.049 55.300 -0.144 0.000 0.912 780 M CB 0.334 32.724 32.600 -0.351 0.000 1.355 780 M HN 0.156 nan 8.290 nan 0.000 0.513 781 Y N 1.602 121.908 120.300 0.010 0.000 2.145 781 Y HA -0.289 4.064 4.550 -0.328 0.000 0.286 781 Y C 2.562 178.494 175.900 0.052 0.000 1.145 781 Y CA 2.606 60.741 58.100 0.059 0.000 1.148 781 Y CB 0.035 38.546 38.460 0.085 0.000 0.981 781 Y HN 0.429 nan 8.280 nan 0.000 0.507 782 S N -0.293 115.552 115.700 0.241 0.000 2.370 782 S HA -0.296 3.978 4.470 -0.326 0.000 0.226 782 S C 1.751 176.371 174.600 0.034 0.000 1.033 782 S CA 1.572 59.862 58.200 0.150 0.000 1.011 782 S CB -0.707 62.576 63.200 0.138 0.000 0.852 782 S HN 0.544 nan 8.310 nan 0.000 0.457 783 Q N 0.692 120.490 119.800 -0.003 0.000 2.079 783 Q HA 0.065 4.209 4.340 -0.326 0.000 0.200 783 Q C 2.518 178.487 176.000 -0.052 0.000 0.974 783 Q CA 1.611 57.391 55.803 -0.038 0.000 0.840 783 Q CB -1.091 27.590 28.738 -0.095 0.000 0.898 783 Q HN 0.668 nan 8.270 nan 0.000 0.430 784 C N -0.574 118.682 119.300 -0.075 0.000 2.413 784 C HA -0.100 4.165 4.460 -0.326 0.000 0.276 784 C C 2.591 177.501 174.990 -0.134 0.000 1.248 784 C CA 0.467 59.432 59.018 -0.089 0.000 1.742 784 C CB -0.864 26.831 27.740 -0.075 0.000 2.017 784 C HN 0.348 nan 8.230 nan 0.000 0.481 785 V N 0.989 120.788 119.914 -0.191 0.000 2.252 785 V HA -0.279 3.645 4.120 -0.326 0.000 0.249 785 V C 2.613 178.701 176.094 -0.009 0.000 1.056 785 V CA 2.054 64.283 62.300 -0.119 0.000 1.022 785 V CB -0.635 31.153 31.823 -0.060 0.000 0.641 785 V HN 0.525 nan 8.190 nan 0.000 0.445 786 R N -0.830 119.666 120.500 -0.006 0.000 2.081 786 R HA -0.122 4.022 4.340 -0.326 0.000 0.235 786 R C 2.312 178.636 176.300 0.041 0.000 1.131 786 R CA 1.659 57.772 56.100 0.021 0.000 0.960 786 R CB -0.373 29.929 30.300 0.004 0.000 0.856 786 R HN 0.463 nan 8.270 nan 0.000 0.436 787 M N -0.324 119.273 119.600 -0.005 0.000 2.175 787 M HA -0.131 4.153 4.480 -0.326 0.000 0.264 787 M C 2.429 178.702 176.300 -0.045 0.000 1.063 787 M CA 1.441 56.726 55.300 -0.024 0.000 1.119 787 M CB -0.235 32.326 32.600 -0.065 0.000 1.377 787 M HN 0.067 nan 8.290 nan 0.000 0.415 788 R N -0.702 119.766 120.500 -0.053 0.000 2.092 788 R HA -0.191 3.953 4.340 -0.326 0.000 0.231 788 R C 2.075 178.328 176.300 -0.078 0.000 1.119 788 R CA 1.674 57.730 56.100 -0.073 0.000 0.970 788 R CB -0.243 30.019 30.300 -0.064 0.000 0.864 788 R HN 0.370 nan 8.270 nan 0.000 0.440 789 H N 0.042 119.061 119.070 -0.085 0.000 2.290 789 H HA -0.174 4.175 4.556 -0.344 0.000 0.298 789 H C 1.853 177.083 175.328 -0.163 0.000 1.087 789 H CA 2.075 58.083 56.048 -0.065 0.000 1.291 789 H CB -0.168 29.624 29.762 0.051 0.000 1.369 789 H HN 0.184 nan 8.280 nan 0.000 0.492 790 L N -0.254 120.969 121.223 0.000 0.000 2.013 790 L HA -0.214 3.930 4.340 -0.326 0.000 0.212 790 L C 2.575 179.260 176.870 -0.308 0.000 1.073 790 L CA 2.285 57.044 54.840 -0.134 0.000 0.753 790 L CB -1.394 40.647 42.059 -0.030 0.000 0.890 790 L HN 0.344 nan 8.230 nan 0.000 0.432 791 S N -1.142 114.462 115.700 -0.161 0.000 2.365 791 S HA -0.298 3.977 4.470 -0.326 0.000 0.225 791 S C 1.986 176.415 174.600 -0.286 0.000 1.039 791 S CA 1.830 59.994 58.200 -0.059 0.000 1.033 791 S CB -0.325 62.833 63.200 -0.070 0.000 0.887 791 S HN 0.714 nan 8.310 nan 0.000 0.447 792 Q N 0.145 119.604 119.800 -0.568 0.000 2.181 792 Q HA -0.105 4.039 4.340 -0.326 0.000 0.205 792 Q C 2.240 177.435 176.000 -1.343 0.000 0.980 792 Q CA 1.395 56.532 55.803 -1.110 0.000 0.862 792 Q CB -0.160 27.594 28.738 -1.641 0.000 0.905 792 Q HN 0.609 nan 8.270 nan 0.000 0.429 793 E N 0.098 119.758 120.200 -0.900 0.000 2.160 793 E HA -0.173 3.981 4.350 -0.326 0.000 0.195 793 E C 1.716 178.036 176.600 -0.467 0.000 0.991 793 E CA 0.881 57.004 56.400 -0.461 0.000 0.810 793 E CB -0.150 29.365 29.700 -0.308 0.000 0.742 793 E HN 0.363 nan 8.360 nan 0.000 0.466 794 F N 0.778 120.407 119.950 -0.534 0.000 2.202 794 F HA -0.106 4.229 4.527 -0.320 0.000 0.301 794 F C 2.465 177.628 175.800 -1.062 0.000 1.082 794 F CA 1.315 58.884 58.000 -0.718 0.000 1.313 794 F CB -0.826 37.624 39.000 -0.917 0.000 1.024 794 F HN 0.063 nan 8.300 nan 0.000 0.495 795 G N -1.065 107.178 108.800 -0.928 0.000 2.404 795 G HA2 -0.172 3.592 3.960 -0.326 0.000 0.213 795 G HA3 -0.172 3.592 3.960 -0.326 0.000 0.213 795 G C 1.377 176.211 174.900 -0.110 0.000 1.189 795 G CA 0.329 45.140 45.100 -0.481 0.000 0.796 795 G HN 0.234 nan 8.290 nan 0.000 0.532 796 W N 0.885 122.098 121.300 -0.144 0.000 2.350 796 W HA 0.088 4.760 4.660 0.019 0.000 0.289 796 W C 2.184 178.664 176.519 -0.066 0.000 1.215 796 W CA 0.473 57.763 57.345 -0.092 0.000 1.236 796 W CB -0.851 28.540 29.460 -0.115 0.000 1.130 796 W HN 0.149 nan 8.180 nan 0.000 0.541 797 L N -0.220 121.076 121.223 0.121 0.000 2.607 797 L HA 0.087 4.232 4.340 -0.326 0.000 0.228 797 L C 0.800 177.718 176.870 0.079 0.000 1.123 797 L CA 0.209 55.100 54.840 0.086 0.000 0.890 797 L CB -0.687 41.406 42.059 0.056 0.000 1.103 797 L HN -0.069 nan 8.230 nan 0.000 0.468 798 Q N 1.038 120.872 119.800 0.057 0.000 2.451 798 Q HA -0.203 3.941 4.340 -0.326 0.000 0.305 798 Q C -0.259 175.824 176.000 0.139 0.000 1.345 798 Q CA 0.197 56.056 55.803 0.093 0.000 0.854 798 Q CB -1.127 27.677 28.738 0.109 0.000 1.162 798 Q HN 0.291 nan 8.270 nan 0.000 0.440 799 I N 1.605 122.271 120.570 0.160 0.000 2.668 799 I HA -0.020 3.954 4.170 -0.326 0.000 0.285 799 I C 1.643 177.974 176.117 0.356 0.000 1.168 799 I CA 0.979 62.448 61.300 0.282 0.000 1.424 799 I CB 0.041 38.328 38.000 0.478 0.000 1.377 799 I HN 0.245 nan 8.210 nan 0.000 0.560 800 T N 4.771 119.487 114.554 0.270 0.000 2.882 800 T HA 0.289 4.443 4.350 -0.326 0.000 0.287 800 T C -1.713 173.118 174.700 0.220 0.000 1.014 800 T CA -1.608 60.651 62.100 0.264 0.000 1.049 800 T CB 1.362 70.336 68.868 0.177 0.000 1.001 800 T HN 0.313 nan 8.240 nan 0.000 0.525 801 P HA -0.134 nan 4.420 nan 0.000 0.216 801 P C 1.490 178.818 177.300 0.046 0.000 1.153 801 P CA 1.201 64.367 63.100 0.110 0.000 0.858 801 P CB 0.021 31.846 31.700 0.209 0.000 0.789 802 Q N -0.465 119.387 119.800 0.087 0.000 2.119 802 Q HA -0.138 4.006 4.340 -0.326 0.000 0.201 802 Q C 2.081 178.132 176.000 0.085 0.000 0.972 802 Q CA 1.401 57.251 55.803 0.079 0.000 0.847 802 Q CB -0.772 28.021 28.738 0.093 0.000 0.903 802 Q HN 0.412 nan 8.270 nan 0.000 0.433 803 E N -0.288 119.975 120.200 0.105 0.000 2.047 803 E HA -0.173 3.981 4.350 -0.326 0.000 0.191 803 E C 1.605 178.278 176.600 0.122 0.000 0.987 803 E CA 0.948 57.426 56.400 0.130 0.000 0.799 803 E CB -0.233 29.563 29.700 0.161 0.000 0.752 803 E HN 0.317 nan 8.360 nan 0.000 0.449 804 F N 1.695 121.562 119.950 -0.139 0.000 2.091 804 F HA -0.235 4.095 4.527 -0.328 0.000 0.299 804 F C 1.849 177.589 175.800 -0.101 0.000 1.103 804 F CA 1.481 59.306 58.000 -0.293 0.000 1.228 804 F CB -0.300 37.916 39.000 -1.306 0.000 0.984 804 F HN -0.082 nan 8.300 nan 0.000 0.477 805 L N -0.756 120.240 121.223 -0.379 0.000 2.046 805 L HA -0.262 3.882 4.340 -0.326 0.000 0.208 805 L C 2.850 179.661 176.870 -0.099 0.000 1.077 805 L CA 1.426 56.059 54.840 -0.344 0.000 0.747 805 L CB -1.081 40.914 42.059 -0.106 0.000 0.896 805 L HN 0.419 nan 8.230 nan 0.000 0.432 806 C N -0.062 119.268 119.300 0.051 0.000 2.440 806 C HA -0.132 4.132 4.460 -0.326 0.000 0.278 806 C C 2.919 178.022 174.990 0.189 0.000 1.295 806 C CA 0.611 59.766 59.018 0.228 0.000 1.738 806 C CB -0.439 27.465 27.740 0.274 0.000 1.987 806 C HN 0.434 nan 8.230 nan 0.000 0.492 807 M N 0.145 119.799 119.600 0.089 0.000 2.086 807 M HA -0.155 4.129 4.480 -0.326 0.000 0.261 807 M C 2.325 178.543 176.300 -0.137 0.000 1.067 807 M CA 1.931 57.240 55.300 0.016 0.000 1.116 807 M CB -0.582 32.080 32.600 0.104 0.000 1.348 807 M HN 0.382 nan 8.290 nan 0.000 0.407 808 K N 0.520 120.828 120.400 -0.153 0.000 2.026 808 K HA -0.149 3.976 4.320 -0.326 0.000 0.208 808 K C 1.920 178.537 176.600 0.029 0.000 1.048 808 K CA 1.579 57.756 56.287 -0.183 0.000 0.929 808 K CB -0.133 32.130 32.500 -0.395 0.000 0.713 808 K HN 0.269 nan 8.250 nan 0.000 0.439 809 A N 1.416 124.359 122.820 0.204 0.000 1.908 809 A HA -0.185 3.939 4.320 -0.326 0.000 0.218 809 A C 2.140 179.769 177.584 0.074 0.000 1.181 809 A CA 1.422 53.636 52.037 0.296 0.000 0.627 809 A CB -0.742 18.558 19.000 0.499 0.000 0.818 809 A HN 0.418 nan 8.150 nan 0.000 0.445 810 L N -0.635 120.698 121.223 0.184 0.000 2.131 810 L HA -0.157 3.987 4.340 -0.326 0.000 0.210 810 L C 2.407 179.294 176.870 0.029 0.000 1.092 810 L CA 1.179 56.131 54.840 0.187 0.000 0.759 810 L CB -0.319 41.878 42.059 0.230 0.000 0.903 810 L HN 0.440 nan 8.230 nan 0.000 0.435 811 L N -0.819 120.357 121.223 -0.078 0.000 2.191 811 L HA -0.252 3.893 4.340 -0.326 0.000 0.212 811 L C 2.419 179.223 176.870 -0.109 0.000 1.103 811 L CA 0.499 55.268 54.840 -0.118 0.000 0.769 811 L CB -0.343 41.595 42.059 -0.202 0.000 0.908 811 L HN 0.301 nan 8.230 nan 0.000 0.438 812 L N -0.709 120.370 121.223 -0.240 0.000 2.191 812 L HA -0.136 4.008 4.340 -0.326 0.000 0.212 812 L C 1.044 177.677 176.870 -0.395 0.000 1.103 812 L CA 1.744 56.337 54.840 -0.411 0.000 0.769 812 L CB -0.264 41.300 42.059 -0.826 0.000 0.908 812 L HN 0.054 nan 8.230 nan 0.000 0.438 813 F N -1.217 118.782 119.950 0.082 0.000 2.923 813 F HA 0.312 4.643 4.527 -0.327 0.000 0.314 813 F C 1.462 177.394 175.800 0.221 0.000 1.196 813 F CA 0.106 58.199 58.000 0.154 0.000 1.320 813 F CB -0.732 38.121 39.000 -0.244 0.000 0.953 813 F HN 0.179 nan 8.300 nan 0.000 0.505 814 S N -0.866 114.970 115.700 0.227 0.000 2.730 814 S HA 0.475 4.749 4.470 -0.326 0.000 0.244 814 S C -0.092 174.518 174.600 0.015 0.000 1.022 814 S CA -0.128 58.121 58.200 0.082 0.000 1.014 814 S CB -0.189 62.992 63.200 -0.032 0.000 0.963 814 S HN 0.157 nan 8.310 nan 0.000 0.540 815 I N 2.647 123.267 120.570 0.083 0.000 2.571 815 I HA 0.536 4.510 4.170 -0.326 0.000 0.286 815 I C -1.004 175.112 176.117 -0.002 0.000 1.134 815 I CA -0.954 60.345 61.300 -0.001 0.000 1.052 815 I CB 2.070 40.076 38.000 0.009 0.000 1.237 815 I HN 0.372 nan 8.210 nan 0.000 0.435 816 I N 3.756 124.244 120.570 -0.137 0.000 3.095 816 I HA 0.717 4.691 4.170 -0.326 0.000 0.310 816 I C -2.927 173.034 176.117 -0.261 0.000 1.196 816 I CA -2.731 58.446 61.300 -0.205 0.000 0.985 816 I CB 2.308 40.083 38.000 -0.375 0.000 1.250 816 I HN 0.113 nan 8.210 nan 0.000 0.446 817 P HA 0.129 nan 4.420 nan 0.000 0.271 817 P C 0.924 178.129 177.300 -0.157 0.000 1.216 817 P CA -0.304 62.669 63.100 -0.211 0.000 0.776 817 P CB 1.090 32.711 31.700 -0.132 0.000 0.881 818 V N 1.826 121.659 119.914 -0.135 0.000 2.392 818 V HA -0.218 3.706 4.120 -0.326 0.000 0.249 818 V C 1.298 177.342 176.094 -0.084 0.000 1.059 818 V CA 2.025 64.266 62.300 -0.097 0.000 1.051 818 V CB -0.918 30.857 31.823 -0.080 0.000 0.658 818 V HN 0.544 nan 8.190 nan 0.000 0.455 819 D N -0.143 120.207 120.400 -0.084 0.000 2.349 819 D HA 0.341 4.785 4.640 -0.326 0.000 0.224 819 D C 0.998 177.252 176.300 -0.078 0.000 1.029 819 D CA 1.143 55.100 54.000 -0.071 0.000 0.879 819 D CB 0.230 40.993 40.800 -0.061 0.000 0.906 819 D HN 0.545 nan 8.370 nan 0.000 0.528 820 G N -0.127 108.614 108.800 -0.098 0.000 2.699 820 G HA2 -0.184 3.580 3.960 -0.326 0.000 0.686 820 G HA3 -0.184 3.580 3.960 -0.326 0.000 0.686 820 G C -0.502 174.330 174.900 -0.114 0.000 1.301 820 G CA -0.860 44.172 45.100 -0.112 0.000 0.816 820 G HN 0.163 nan 8.290 nan 0.000 0.595 821 L N 0.213 121.352 121.223 -0.139 0.000 2.469 821 L HA 0.453 4.598 4.340 -0.326 0.000 0.253 821 L C 2.273 179.073 176.870 -0.117 0.000 1.143 821 L CA -0.050 54.719 54.840 -0.118 0.000 0.804 821 L CB 0.591 42.564 42.059 -0.144 0.000 1.214 821 L HN 0.740 nan 8.230 nan 0.000 0.476 822 K N 0.225 120.541 120.400 -0.139 0.000 2.032 822 K HA -0.130 3.995 4.320 -0.326 0.000 0.209 822 K C 0.827 177.313 176.600 -0.191 0.000 1.048 822 K CA 1.478 57.633 56.287 -0.220 0.000 0.927 822 K CB -0.273 31.963 32.500 -0.440 0.000 0.712 822 K HN 0.671 nan 8.250 nan 0.000 0.441 823 N N 0.489 119.108 118.700 -0.136 0.000 2.776 823 N HA 0.126 4.670 4.740 -0.326 0.000 0.245 823 N C 0.304 175.745 175.510 -0.116 0.000 1.121 823 N CA -0.063 52.873 53.050 -0.190 0.000 0.852 823 N CB 1.465 39.777 38.487 -0.291 0.000 1.142 823 N HN 0.191 nan 8.380 nan 0.000 0.514 824 Q N 1.105 120.844 119.800 -0.101 0.000 2.135 824 Q HA -0.102 4.042 4.340 -0.326 0.000 0.204 824 Q C 1.541 177.569 176.000 0.046 0.000 0.981 824 Q CA 1.712 57.503 55.803 -0.021 0.000 0.856 824 Q CB 0.206 28.915 28.738 -0.049 0.000 0.902 824 Q HN 0.292 nan 8.270 nan 0.000 0.425 825 K N -0.729 119.632 120.400 -0.063 0.000 2.032 825 K HA -0.112 4.012 4.320 -0.326 0.000 0.209 825 K C 1.945 178.637 176.600 0.153 0.000 1.048 825 K CA 1.369 57.651 56.287 -0.008 0.000 0.927 825 K CB -0.740 31.698 32.500 -0.102 0.000 0.712 825 K HN 0.404 nan 8.250 nan 0.000 0.441 826 F N -0.353 119.622 119.950 0.042 0.000 2.171 826 F HA 0.057 4.388 4.527 -0.327 0.000 0.300 826 F C 2.041 177.839 175.800 -0.003 0.000 1.090 826 F CA 0.118 58.124 58.000 0.010 0.000 1.293 826 F CB -1.255 37.751 39.000 0.010 0.000 1.013 826 F HN 0.133 nan 8.300 nan 0.000 0.486 827 F N 1.480 121.490 119.950 0.099 0.000 2.102 827 F HA -0.197 4.133 4.527 -0.327 0.000 0.298 827 F C 2.141 177.918 175.800 -0.039 0.000 1.105 827 F CA 1.741 59.738 58.000 -0.004 0.000 1.239 827 F CB -0.467 38.544 39.000 0.020 0.000 0.991 827 F HN -0.161 nan 8.300 nan 0.000 0.474 828 D N 0.276 120.797 120.400 0.202 0.000 2.123 828 D HA -0.219 4.225 4.640 -0.326 0.000 0.196 828 D C 2.089 178.350 176.300 -0.065 0.000 0.992 828 D CA 1.639 55.688 54.000 0.081 0.000 0.833 828 D CB -0.453 40.418 40.800 0.119 0.000 0.954 828 D HN 0.420 nan 8.370 nan 0.000 0.455 829 E N 0.263 120.445 120.200 -0.029 0.000 2.072 829 E HA -0.131 4.023 4.350 -0.326 0.000 0.191 829 E C 1.948 178.468 176.600 -0.134 0.000 0.985 829 E CA 0.468 56.839 56.400 -0.047 0.000 0.801 829 E CB -0.328 29.381 29.700 0.014 0.000 0.750 829 E HN 0.113 nan 8.360 nan 0.000 0.452 830 L N 0.920 121.997 121.223 -0.242 0.000 2.027 830 L HA -0.049 4.095 4.340 -0.326 0.000 0.206 830 L C 2.503 179.111 176.870 -0.436 0.000 1.074 830 L CA 2.019 56.641 54.840 -0.365 0.000 0.745 830 L CB -0.646 41.054 42.059 -0.599 0.000 0.898 830 L HN 0.109 nan 8.230 nan 0.000 0.433 831 R N -0.787 119.326 120.500 -0.645 0.000 2.083 831 R HA -0.236 3.908 4.340 -0.326 0.000 0.237 831 R C 2.400 178.631 176.300 -0.115 0.000 1.137 831 R CA 2.178 58.011 56.100 -0.445 0.000 0.951 831 R CB -0.445 29.549 30.300 -0.511 0.000 0.851 831 R HN 0.467 nan 8.270 nan 0.000 0.434 832 M N 0.687 120.224 119.600 -0.105 0.000 2.082 832 M HA -0.245 4.039 4.480 -0.326 0.000 0.258 832 M C 1.342 177.627 176.300 -0.025 0.000 1.069 832 M CA 2.331 57.613 55.300 -0.029 0.000 1.102 832 M CB -0.248 32.330 32.600 -0.036 0.000 1.336 832 M HN 0.304 nan 8.290 nan 0.000 0.404 833 N N -1.368 117.297 118.700 -0.059 0.000 2.244 833 N HA -0.168 4.377 4.740 -0.326 0.000 0.183 833 N C 1.373 176.767 175.510 -0.193 0.000 1.016 833 N CA 1.315 54.289 53.050 -0.127 0.000 0.866 833 N CB -0.159 38.238 38.487 -0.151 0.000 0.980 833 N HN 0.374 nan 8.380 nan 0.000 0.430 834 Y N 1.106 121.308 120.300 -0.164 0.000 2.314 834 Y HA -0.001 4.353 4.550 -0.327 0.000 0.293 834 Y C 1.960 177.863 175.900 0.005 0.000 1.129 834 Y CA 0.646 58.700 58.100 -0.077 0.000 1.201 834 Y CB -0.132 38.391 38.460 0.105 0.000 0.999 834 Y HN 0.067 nan 8.280 nan 0.000 0.541 835 I N -0.167 120.516 120.570 0.189 0.000 2.226 835 I HA -0.317 3.657 4.170 -0.326 0.000 0.245 835 I C 2.191 178.377 176.117 0.116 0.000 1.100 835 I CA 1.442 62.882 61.300 0.233 0.000 1.374 835 I CB -0.339 37.839 38.000 0.297 0.000 1.057 835 I HN 0.120 nan 8.210 nan 0.000 0.413 836 K N 0.423 120.819 120.400 -0.006 0.000 2.097 836 K HA -0.174 3.950 4.320 -0.326 0.000 0.206 836 K C 2.029 178.546 176.600 -0.139 0.000 1.049 836 K CA 1.104 57.340 56.287 -0.084 0.000 0.933 836 K CB -0.125 32.304 32.500 -0.119 0.000 0.717 836 K HN 0.270 nan 8.250 nan 0.000 0.442 837 E N 1.015 121.055 120.200 -0.268 0.000 2.110 837 E HA -0.177 3.978 4.350 -0.326 0.000 0.193 837 E C 2.049 178.590 176.600 -0.098 0.000 0.988 837 E CA 0.741 56.910 56.400 -0.385 0.000 0.804 837 E CB -0.238 28.808 29.700 -1.089 0.000 0.745 837 E HN 0.150 nan 8.360 nan 0.000 0.458 838 L N 1.785 123.023 121.223 0.024 0.000 2.017 838 L HA -0.169 3.975 4.340 -0.326 0.000 0.208 838 L C 1.934 178.895 176.870 0.151 0.000 1.073 838 L CA 2.018 56.941 54.840 0.139 0.000 0.745 838 L CB -0.633 41.547 42.059 0.201 0.000 0.894 838 L HN -0.053 nan 8.230 nan 0.000 0.432 839 D N -0.474 120.006 120.400 0.133 0.000 2.149 839 D HA -0.272 4.172 4.640 -0.326 0.000 0.198 839 D C 2.367 178.678 176.300 0.018 0.000 0.990 839 D CA 1.583 55.615 54.000 0.052 0.000 0.839 839 D CB -0.059 40.658 40.800 -0.138 0.000 0.948 839 D HN 0.491 nan 8.370 nan 0.000 0.460 840 R N 0.015 120.511 120.500 -0.006 0.000 2.115 840 R HA -0.044 4.100 4.340 -0.326 0.000 0.226 840 R C 1.910 178.228 176.300 0.030 0.000 1.100 840 R CA 0.837 56.931 56.100 -0.009 0.000 0.980 840 R CB -0.282 29.993 30.300 -0.042 0.000 0.875 840 R HN 0.119 nan 8.270 nan 0.000 0.445 841 I N 1.461 122.066 120.570 0.058 0.000 2.394 841 I HA -0.080 3.894 4.170 -0.326 0.000 0.251 841 I C 1.514 177.684 176.117 0.089 0.000 1.136 841 I CA 0.685 62.037 61.300 0.085 0.000 1.425 841 I CB -0.716 37.353 38.000 0.116 0.000 1.079 841 I HN 0.186 nan 8.210 nan 0.000 0.425 852 C N 2.918 122.256 119.300 0.064 0.000 2.429 852 C HA 0.124 4.389 4.460 -0.326 0.000 0.277 852 C C 3.077 178.140 174.990 0.122 0.000 1.262 852 C CA 1.600 60.667 59.018 0.081 0.000 1.733 852 C CB -1.314 26.453 27.740 0.044 0.000 2.010 852 C HN 0.771 nan 8.230 nan 0.000 0.483 853 S N 0.219 115.980 115.700 0.101 0.000 2.368 853 S HA -0.108 4.166 4.470 -0.326 0.000 0.224 853 S C 2.435 177.154 174.600 0.199 0.000 1.029 853 S CA 1.700 59.987 58.200 0.145 0.000 0.988 853 S CB -0.458 62.793 63.200 0.085 0.000 0.838 853 S HN 0.769 nan 8.310 nan 0.000 0.462 854 R N 1.747 122.326 120.500 0.131 0.000 2.073 854 R HA 0.037 4.181 4.340 -0.326 0.000 0.234 854 R C 2.157 178.572 176.300 0.193 0.000 1.134 854 R CA 2.019 58.197 56.100 0.129 0.000 0.952 854 R CB -1.198 29.145 30.300 0.072 0.000 0.850 854 R HN 0.288 nan 8.270 nan 0.000 0.433 855 R N -0.400 120.201 120.500 0.167 0.000 2.073 855 R HA 0.010 4.154 4.340 -0.326 0.000 0.234 855 R C 1.992 178.395 176.300 0.173 0.000 1.134 855 R CA 1.845 58.038 56.100 0.155 0.000 0.952 855 R CB -1.145 29.239 30.300 0.139 0.000 0.850 855 R HN 0.527 nan 8.270 nan 0.000 0.433 856 F N -0.108 119.885 119.950 0.071 0.000 2.134 856 F HA -0.201 4.132 4.527 -0.324 0.000 0.299 856 F C 1.954 177.782 175.800 0.046 0.000 1.097 856 F CA 1.736 59.755 58.000 0.032 0.000 1.264 856 F CB -0.710 38.305 39.000 0.025 0.000 1.001 856 F HN 0.173 nan 8.300 nan 0.000 0.479 857 Y N 1.176 121.526 120.300 0.083 0.000 2.128 857 Y HA -0.316 4.033 4.550 -0.335 0.000 0.284 857 Y C 2.537 178.391 175.900 -0.077 0.000 1.154 857 Y CA 2.391 60.508 58.100 0.029 0.000 1.149 857 Y CB -0.735 37.775 38.460 0.083 0.000 0.976 857 Y HN 0.200 nan 8.280 nan 0.000 0.505 858 Q N -0.215 119.616 119.800 0.052 0.000 2.050 858 Q HA -0.198 3.946 4.340 -0.326 0.000 0.202 858 Q C 2.327 178.243 176.000 -0.140 0.000 0.980 858 Q CA 2.060 57.844 55.803 -0.031 0.000 0.840 858 Q CB -0.260 28.521 28.738 0.071 0.000 0.898 858 Q HN 0.523 nan 8.270 nan 0.000 0.424 859 L N 0.271 121.401 121.223 -0.155 0.000 2.056 859 L HA -0.140 4.005 4.340 -0.326 0.000 0.207 859 L C 2.729 179.409 176.870 -0.316 0.000 1.078 859 L CA 1.608 56.344 54.840 -0.173 0.000 0.749 859 L CB -1.138 40.844 42.059 -0.128 0.000 0.901 859 L HN 0.434 nan 8.230 nan 0.000 0.433 860 T N -3.017 111.187 114.554 -0.583 0.000 2.788 860 T HA -0.152 4.002 4.350 -0.326 0.000 0.268 860 T C 1.959 176.525 174.700 -0.223 0.000 1.044 860 T CA 0.634 62.309 62.100 -0.709 0.000 1.139 860 T CB -0.151 67.981 68.868 -1.227 0.000 0.867 860 T HN 0.072 nan 8.240 nan 0.000 0.454 861 K N 0.780 121.015 120.400 -0.275 0.000 2.057 861 K HA 0.057 4.181 4.320 -0.326 0.000 0.207 861 K C 2.254 178.797 176.600 -0.095 0.000 1.049 861 K CA 0.895 57.030 56.287 -0.254 0.000 0.931 861 K CB -0.840 31.365 32.500 -0.491 0.000 0.714 861 K HN 0.337 nan 8.250 nan 0.000 0.440 862 L N 1.317 122.482 121.223 -0.096 0.000 2.027 862 L HA -0.107 4.037 4.340 -0.326 0.000 0.206 862 L C 2.191 179.068 176.870 0.012 0.000 1.074 862 L CA 1.312 56.136 54.840 -0.027 0.000 0.745 862 L CB -0.498 41.545 42.059 -0.027 0.000 0.898 862 L HN 0.070 nan 8.230 nan 0.000 0.433 863 L N -0.618 120.589 121.223 -0.025 0.000 2.012 863 L HA -0.271 3.873 4.340 -0.326 0.000 0.210 863 L C 2.271 179.161 176.870 0.034 0.000 1.073 863 L CA 1.569 56.385 54.840 -0.040 0.000 0.748 863 L CB -0.825 41.226 42.059 -0.013 0.000 0.891 863 L HN 0.289 nan 8.230 nan 0.000 0.431 864 D N -0.528 119.954 120.400 0.135 0.000 2.158 864 D HA -0.188 4.256 4.640 -0.326 0.000 0.197 864 D C 2.368 178.785 176.300 0.195 0.000 0.995 864 D CA 1.703 55.842 54.000 0.231 0.000 0.846 864 D CB -0.193 40.840 40.800 0.388 0.000 0.941 864 D HN 0.366 nan 8.370 nan 0.000 0.456 865 S N -0.203 115.570 115.700 0.122 0.000 2.442 865 S HA -0.099 4.175 4.470 -0.326 0.000 0.236 865 S C 2.085 176.740 174.600 0.091 0.000 1.007 865 S CA 0.647 58.909 58.200 0.103 0.000 0.965 865 S CB -0.385 62.859 63.200 0.075 0.000 0.773 865 S HN 0.092 nan 8.310 nan 0.000 0.504 866 V N 1.707 121.663 119.914 0.070 0.000 2.427 866 V HA -0.129 3.796 4.120 -0.326 0.000 0.248 866 V C 2.972 179.077 176.094 0.019 0.000 1.051 866 V CA 1.701 64.033 62.300 0.054 0.000 1.048 866 V CB -0.741 31.092 31.823 0.016 0.000 0.666 866 V HN 0.495 nan 8.190 nan 0.000 0.456 867 Q N -0.401 119.407 119.800 0.014 0.000 2.046 867 Q HA -0.117 4.027 4.340 -0.326 0.000 0.200 867 Q C 0.306 176.345 176.000 0.066 0.000 0.975 867 Q CA 1.768 57.563 55.803 -0.013 0.000 0.836 867 Q CB -1.869 26.765 28.738 -0.172 0.000 0.896 867 Q HN 0.530 nan 8.270 nan 0.000 0.428 868 P HA -0.089 nan 4.420 nan 0.000 0.218 868 P C 1.436 178.764 177.300 0.047 0.000 1.149 868 P CA 1.018 64.179 63.100 0.103 0.000 0.817 868 P CB -0.169 31.590 31.700 0.099 0.000 0.785 869 I N -0.408 120.179 120.570 0.028 0.000 2.179 869 I HA -0.245 3.729 4.170 -0.326 0.000 0.242 869 I C 2.400 178.483 176.117 -0.057 0.000 1.088 869 I CA 1.556 62.855 61.300 -0.001 0.000 1.357 869 I CB -0.980 37.026 38.000 0.010 0.000 1.051 869 I HN -0.093 nan 8.210 nan 0.000 0.409 870 A N 0.791 123.548 122.820 -0.105 0.000 1.908 870 A HA -0.262 3.862 4.320 -0.326 0.000 0.218 870 A C 2.456 179.837 177.584 -0.338 0.000 1.181 870 A CA 1.918 53.775 52.037 -0.299 0.000 0.627 870 A CB -0.710 18.109 19.000 -0.301 0.000 0.818 870 A HN 0.368 nan 8.150 nan 0.000 0.445 871 R N -0.159 120.306 120.500 -0.058 0.000 2.081 871 R HA -0.165 3.979 4.340 -0.326 0.000 0.235 871 R C 2.025 178.376 176.300 0.085 0.000 1.131 871 R CA 1.798 57.955 56.100 0.095 0.000 0.960 871 R CB -0.292 30.075 30.300 0.112 0.000 0.856 871 R HN 0.688 nan 8.270 nan 0.000 0.436 872 E N 0.264 120.495 120.200 0.053 0.000 2.110 872 E HA -0.193 3.962 4.350 -0.326 0.000 0.193 872 E C 2.071 178.747 176.600 0.126 0.000 0.988 872 E CA 1.276 57.731 56.400 0.092 0.000 0.804 872 E CB -0.042 29.698 29.700 0.066 0.000 0.745 872 E HN 0.392 nan 8.360 nan 0.000 0.458 873 L N -0.194 121.048 121.223 0.032 0.000 2.109 873 L HA -0.152 3.993 4.340 -0.326 0.000 0.207 873 L C 2.253 179.221 176.870 0.164 0.000 1.086 873 L CA 1.156 56.031 54.840 0.059 0.000 0.760 873 L CB -0.516 41.499 42.059 -0.074 0.000 0.910 873 L HN 0.208 nan 8.230 nan 0.000 0.437 874 H N -1.012 118.120 119.070 0.103 0.000 2.319 874 H HA -0.265 4.096 4.556 -0.325 0.000 0.297 874 H C 2.381 177.832 175.328 0.206 0.000 1.097 874 H CA 1.548 57.666 56.048 0.116 0.000 1.285 874 H CB 0.142 29.916 29.762 0.020 0.000 1.368 874 H HN 0.212 nan 8.280 nan 0.000 0.495 875 Q N 0.379 120.365 119.800 0.311 0.000 2.050 875 Q HA -0.163 3.981 4.340 -0.326 0.000 0.202 875 Q C 2.035 178.240 176.000 0.341 0.000 0.980 875 Q CA 1.611 57.581 55.803 0.278 0.000 0.840 875 Q CB -0.451 28.409 28.738 0.204 0.000 0.898 875 Q HN 0.472 nan 8.270 nan 0.000 0.424 876 F N -0.106 119.967 119.950 0.205 0.000 2.102 876 F HA -0.191 4.142 4.527 -0.324 0.000 0.298 876 F C 2.345 178.295 175.800 0.249 0.000 1.105 876 F CA 2.053 60.174 58.000 0.201 0.000 1.239 876 F CB -0.817 38.282 39.000 0.165 0.000 0.991 876 F HN 0.136 nan 8.300 nan 0.000 0.474 877 T N -0.324 114.545 114.554 0.525 0.000 2.821 877 T HA -0.209 3.945 4.350 -0.326 0.000 0.267 877 T C 1.824 176.715 174.700 0.318 0.000 1.046 877 T CA 1.448 63.843 62.100 0.493 0.000 1.139 877 T CB -0.709 68.498 68.868 0.565 0.000 0.871 877 T HN 0.344 nan 8.240 nan 0.000 0.454 878 F N 2.193 122.245 119.950 0.169 0.000 2.075 878 F HA -0.091 4.240 4.527 -0.327 0.000 0.297 878 F C 2.001 177.799 175.800 -0.003 0.000 1.113 878 F CA 1.889 59.927 58.000 0.064 0.000 1.218 878 F CB -0.493 38.551 39.000 0.074 0.000 0.984 878 F HN 0.124 nan 8.300 nan 0.000 0.472 879 D N 0.489 120.894 120.400 0.009 0.000 2.149 879 D HA -0.183 4.261 4.640 -0.326 0.000 0.198 879 D C 2.228 178.399 176.300 -0.215 0.000 0.990 879 D CA 1.376 55.288 54.000 -0.146 0.000 0.839 879 D CB -0.625 40.144 40.800 -0.051 0.000 0.948 879 D HN 0.324 nan 8.370 nan 0.000 0.460 880 L N 0.527 121.658 121.223 -0.154 0.000 2.056 880 L HA -0.069 4.075 4.340 -0.326 0.000 0.207 880 L C 2.096 178.967 176.870 0.001 0.000 1.078 880 L CA 1.153 55.985 54.840 -0.012 0.000 0.749 880 L CB -0.762 41.392 42.059 0.159 0.000 0.901 880 L HN -0.003 nan 8.230 nan 0.000 0.433 881 L N -0.555 120.503 121.223 -0.275 0.000 2.012 881 L HA -0.217 3.928 4.340 -0.326 0.000 0.210 881 L C 2.368 179.013 176.870 -0.375 0.000 1.073 881 L CA 1.799 56.208 54.840 -0.717 0.000 0.748 881 L CB -0.697 40.811 42.059 -0.918 0.000 0.891 881 L HN 0.230 nan 8.230 nan 0.000 0.431 882 I N 0.492 120.823 120.570 -0.399 0.000 2.208 882 I HA -0.265 3.709 4.170 -0.326 0.000 0.245 882 I C 2.130 178.205 176.117 -0.070 0.000 1.097 882 I CA 1.827 62.959 61.300 -0.281 0.000 1.363 882 I CB -1.281 36.474 38.000 -0.407 0.000 1.051 882 I HN 0.552 nan 8.210 nan 0.000 0.413 883 K N 0.664 120.998 120.400 -0.109 0.000 2.397 883 K HA 0.139 4.263 4.320 -0.326 0.000 0.202 883 K C 1.578 178.083 176.600 -0.158 0.000 1.022 883 K CA 0.464 56.653 56.287 -0.162 0.000 1.141 883 K CB 0.006 32.416 32.500 -0.150 0.000 0.857 883 K HN 0.175 nan 8.250 nan 0.000 0.514 884 S N 1.905 117.622 115.700 0.029 0.000 2.383 884 S HA -0.252 4.022 4.470 -0.326 0.000 0.229 884 S C 2.084 176.748 174.600 0.106 0.000 1.030 884 S CA 1.205 59.494 58.200 0.149 0.000 1.002 884 S CB -0.964 62.411 63.200 0.292 0.000 0.829 884 S HN 0.680 nan 8.310 nan 0.000 0.467 885 H N 1.044 120.142 119.070 0.047 0.000 2.421 885 H HA 0.119 4.479 4.556 -0.326 0.000 0.298 885 H C 1.891 177.242 175.328 0.038 0.000 1.087 885 H CA 1.354 57.424 56.048 0.037 0.000 1.330 885 H CB -0.693 29.078 29.762 0.014 0.000 1.388 885 H HN 0.431 nan 8.280 nan 0.000 0.526 886 M N 1.208 120.544 119.600 -0.441 0.000 2.419 886 M HA -0.021 4.263 4.480 -0.326 0.000 0.264 886 M C 1.537 177.793 176.300 -0.073 0.000 1.082 886 M CA 0.983 56.133 55.300 -0.249 0.000 1.119 886 M CB 0.432 32.841 32.600 -0.319 0.000 1.398 886 M HN 0.276 nan 8.290 nan 0.000 0.453 887 V N -4.822 115.086 119.914 -0.010 0.000 3.276 887 V HA 0.306 4.230 4.120 -0.326 0.000 0.319 887 V C 0.524 176.687 176.094 0.115 0.000 1.427 887 V CA -0.261 62.097 62.300 0.098 0.000 1.102 887 V CB -0.196 31.762 31.823 0.226 0.000 1.020 887 V HN 0.379 nan 8.190 nan 0.000 0.456 888 S N -0.576 115.168 115.700 0.073 0.000 3.641 888 S HA -0.144 4.131 4.470 -0.326 0.000 0.346 888 S C 0.240 174.861 174.600 0.034 0.000 1.074 888 S CA 0.824 59.060 58.200 0.059 0.000 1.026 888 S CB -2.018 61.212 63.200 0.050 0.000 0.908 888 S HN 0.766 nan 8.310 nan 0.000 0.479 889 V N 2.156 122.097 119.914 0.046 0.000 2.407 889 V HA 0.298 4.222 4.120 -0.326 0.000 0.278 889 V C 0.352 176.461 176.094 0.025 0.000 1.037 889 V CA -0.683 61.595 62.300 -0.036 0.000 0.900 889 V CB 1.482 33.259 31.823 -0.076 0.000 0.983 889 V HN 0.299 nan 8.190 nan 0.000 0.459 890 D N 4.363 124.723 120.400 -0.066 0.000 2.225 890 D HA 0.384 4.828 4.640 -0.326 0.000 0.248 890 D C -0.715 175.514 176.300 -0.118 0.000 1.096 890 D CA 0.134 54.128 54.000 -0.009 0.000 0.863 890 D CB 1.545 42.329 40.800 -0.026 0.000 1.156 890 D HN 0.265 nan 8.370 nan 0.000 0.450 891 F N 2.557 122.505 119.950 -0.004 0.000 2.426 891 F HA 0.303 4.634 4.527 -0.327 0.000 0.348 891 F C -1.650 174.143 175.800 -0.010 0.000 1.124 891 F CA -1.829 56.169 58.000 -0.004 0.000 1.008 891 F CB 1.431 40.435 39.000 0.007 0.000 1.139 891 F HN 0.064 nan 8.300 nan 0.000 0.452 892 P HA 0.089 nan 4.420 nan 0.000 0.274 892 P C 0.806 178.149 177.300 0.071 0.000 1.260 892 P CA -0.312 62.825 63.100 0.061 0.000 0.793 892 P CB 0.790 32.496 31.700 0.010 0.000 1.048 893 E N -0.206 120.014 120.200 0.032 0.000 2.031 893 E HA -0.187 3.967 4.350 -0.326 0.000 0.193 893 E C 1.715 178.320 176.600 0.008 0.000 0.994 893 E CA 1.426 57.839 56.400 0.021 0.000 0.800 893 E CB -0.222 29.482 29.700 0.007 0.000 0.752 893 E HN 0.322 nan 8.360 nan 0.000 0.447 894 M N -0.284 119.305 119.600 -0.018 0.000 2.132 894 M HA -0.169 4.115 4.480 -0.326 0.000 0.263 894 M C 2.428 178.688 176.300 -0.067 0.000 1.065 894 M CA 1.043 56.312 55.300 -0.052 0.000 1.122 894 M CB -0.172 32.375 32.600 -0.088 0.000 1.365 894 M HN 0.237 nan 8.290 nan 0.000 0.411 895 M N 0.215 119.788 119.600 -0.044 0.000 2.065 895 M HA -0.159 4.125 4.480 -0.326 0.000 0.259 895 M C 2.538 178.898 176.300 0.098 0.000 1.069 895 M CA 2.009 57.313 55.300 0.006 0.000 1.110 895 M CB -1.350 31.323 32.600 0.123 0.000 1.328 895 M HN 0.354 nan 8.290 nan 0.000 0.405 896 A N -0.291 122.593 122.820 0.106 0.000 1.908 896 A HA -0.220 3.904 4.320 -0.326 0.000 0.218 896 A C 2.128 179.711 177.584 -0.001 0.000 1.181 896 A CA 2.078 54.120 52.037 0.009 0.000 0.627 896 A CB -0.807 18.202 19.000 0.015 0.000 0.818 896 A HN 0.625 nan 8.150 nan 0.000 0.445 897 E N -0.241 119.967 120.200 0.013 0.000 2.028 897 E HA -0.162 3.992 4.350 -0.326 0.000 0.191 897 E C 1.924 178.551 176.600 0.045 0.000 0.988 897 E CA 1.327 57.738 56.400 0.018 0.000 0.799 897 E CB -0.231 29.473 29.700 0.007 0.000 0.755 897 E HN 0.636 nan 8.360 nan 0.000 0.447 898 I N 0.860 121.455 120.570 0.041 0.000 2.286 898 I HA -0.264 3.710 4.170 -0.326 0.000 0.248 898 I C 2.333 178.573 176.117 0.206 0.000 1.115 898 I CA 0.942 62.303 61.300 0.101 0.000 1.392 898 I CB -0.127 37.880 38.000 0.013 0.000 1.065 898 I HN 0.220 nan 8.210 nan 0.000 0.418 899 I N 0.217 120.909 120.570 0.204 0.000 2.546 899 I HA -0.210 3.765 4.170 -0.326 0.000 0.255 899 I C 2.477 178.733 176.117 0.231 0.000 1.163 899 I CA 1.355 62.818 61.300 0.273 0.000 1.457 899 I CB -0.201 37.948 38.000 0.247 0.000 1.092 899 I HN 0.292 nan 8.210 nan 0.000 0.434 900 S N -0.841 114.942 115.700 0.139 0.000 2.486 900 S HA 0.078 4.352 4.470 -0.326 0.000 0.220 900 S C 1.633 176.309 174.600 0.128 0.000 1.011 900 S CA 0.140 58.422 58.200 0.138 0.000 0.921 900 S CB 0.062 63.289 63.200 0.045 0.000 0.785 900 S HN 0.183 nan 8.310 nan 0.000 0.517 901 V N 0.916 120.897 119.914 0.110 0.000 2.788 901 V HA 0.140 4.064 4.120 -0.326 0.000 0.241 901 V C 2.503 178.663 176.094 0.111 0.000 1.083 901 V CA 0.725 63.080 62.300 0.092 0.000 1.103 901 V CB -0.107 31.759 31.823 0.072 0.000 0.800 901 V HN 0.354 nan 8.190 nan 0.000 0.476 902 Q N -0.479 119.412 119.800 0.152 0.000 2.387 902 Q HA 0.132 4.276 4.340 -0.326 0.000 0.208 902 Q C 2.329 178.420 176.000 0.153 0.000 0.935 902 Q CA 0.862 56.791 55.803 0.209 0.000 0.891 902 Q CB -0.262 28.640 28.738 0.274 0.000 1.007 902 Q HN 0.449 nan 8.270 nan 0.000 0.548 903 V N 2.547 122.549 119.914 0.146 0.000 2.324 903 V HA -0.196 3.728 4.120 -0.326 0.000 0.250 903 V C -0.769 175.257 176.094 -0.112 0.000 1.060 903 V CA 2.095 64.395 62.300 -0.001 0.000 1.042 903 V CB -1.661 30.243 31.823 0.135 0.000 0.650 903 V HN 0.205 nan 8.190 nan 0.000 0.450 904 P HA -0.140 nan 4.420 nan 0.000 0.219 904 P C 1.482 178.685 177.300 -0.161 0.000 1.146 904 P CA 1.261 64.239 63.100 -0.203 0.000 0.808 904 P CB -0.070 31.565 31.700 -0.109 0.000 0.779 905 K N -0.742 119.595 120.400 -0.104 0.000 2.147 905 K HA -0.074 4.050 4.320 -0.326 0.000 0.205 905 K C 1.979 178.462 176.600 -0.194 0.000 1.049 905 K CA 1.122 57.333 56.287 -0.126 0.000 0.936 905 K CB -0.500 31.942 32.500 -0.096 0.000 0.722 905 K HN 0.200 nan 8.250 nan 0.000 0.446 906 I N 0.977 121.407 120.570 -0.233 0.000 2.233 906 I HA -0.248 3.726 4.170 -0.326 0.000 0.243 906 I C 2.094 178.099 176.117 -0.188 0.000 1.093 906 I CA 1.128 62.276 61.300 -0.253 0.000 1.380 906 I CB -0.198 37.590 38.000 -0.352 0.000 1.067 906 I HN 0.075 nan 8.210 nan 0.000 0.413 907 L N 0.375 121.475 121.223 -0.206 0.000 2.201 907 L HA -0.141 4.003 4.340 -0.326 0.000 0.212 907 L C 2.528 179.304 176.870 -0.156 0.000 1.105 907 L CA 1.417 56.148 54.840 -0.183 0.000 0.775 907 L CB -0.604 41.283 42.059 -0.287 0.000 0.913 907 L HN 0.364 nan 8.230 nan 0.000 0.440 908 S N -0.924 114.680 115.700 -0.159 0.000 2.593 908 S HA 0.147 4.421 4.470 -0.326 0.000 0.217 908 S C 1.531 176.074 174.600 -0.095 0.000 0.966 908 S CA 0.394 58.523 58.200 -0.118 0.000 0.914 908 S CB 0.439 63.572 63.200 -0.111 0.000 0.776 908 S HN 0.535 nan 8.310 nan 0.000 0.523 909 G N 1.393 110.131 108.800 -0.104 0.000 2.157 909 G HA2 -0.275 3.490 3.960 -0.326 0.000 0.248 909 G HA3 -0.275 3.490 3.960 -0.326 0.000 0.248 909 G C 0.711 175.550 174.900 -0.101 0.000 0.979 909 G CA 0.396 45.443 45.100 -0.089 0.000 0.650 909 G HN 0.546 nan 8.290 nan 0.000 0.529 910 K N -0.776 119.551 120.400 -0.121 0.000 2.296 910 K HA 0.339 4.463 4.320 -0.326 0.000 0.200 910 K C 0.685 177.176 176.600 -0.181 0.000 1.048 910 K CA 1.089 57.300 56.287 -0.127 0.000 0.966 910 K CB 0.524 32.956 32.500 -0.112 0.000 0.754 910 K HN 0.308 nan 8.250 nan 0.000 0.466 911 V N 1.627 121.396 119.914 -0.241 0.000 2.531 911 V HA 0.283 4.207 4.120 -0.326 0.000 0.301 911 V C -0.722 175.217 176.094 -0.258 0.000 1.034 911 V CA -0.911 61.178 62.300 -0.353 0.000 0.865 911 V CB 1.860 33.285 31.823 -0.662 0.000 0.995 911 V HN 0.028 nan 8.190 nan 0.000 0.424 912 K N 4.798 125.073 120.400 -0.207 0.000 2.426 912 K HA 0.589 4.713 4.320 -0.326 0.000 0.251 912 K C -2.905 173.622 176.600 -0.122 0.000 0.941 912 K CA -1.966 54.248 56.287 -0.122 0.000 0.808 912 K CB 2.976 35.437 32.500 -0.064 0.000 1.265 912 K HN 0.321 nan 8.250 nan 0.000 0.432 913 P HA 0.143 nan 4.420 nan 0.000 0.272 913 P C -0.617 176.546 177.300 -0.229 0.000 1.223 913 P CA -0.103 62.858 63.100 -0.231 0.000 0.784 913 P CB 0.445 31.885 31.700 -0.433 0.000 0.923 914 I N 2.763 123.189 120.570 -0.241 0.000 2.301 914 I HA 0.205 4.179 4.170 -0.326 0.000 0.292 914 I C -0.029 175.895 176.117 -0.321 0.000 1.046 914 I CA -0.439 60.745 61.300 -0.193 0.000 1.282 914 I CB -0.060 37.860 38.000 -0.133 0.000 1.409 914 I HN 0.279 nan 8.210 nan 0.000 0.484 915 Y N 5.069 125.300 120.300 -0.115 0.000 2.334 915 Y HA 0.262 4.615 4.550 -0.328 0.000 0.328 915 Y C 0.727 176.526 175.900 -0.167 0.000 1.130 915 Y CA -0.279 57.774 58.100 -0.078 0.000 1.163 915 Y CB 0.941 39.406 38.460 0.008 0.000 1.207 915 Y HN 0.413 nan 8.280 nan 0.000 0.471 916 F N -0.123 119.877 119.950 0.083 0.000 2.128 916 F HA -0.079 4.253 4.527 -0.325 0.000 0.295 916 F C 0.784 176.441 175.800 -0.237 0.000 1.100 916 F CA 1.157 59.082 58.000 -0.125 0.000 1.260 916 F CB -0.239 38.590 39.000 -0.284 0.000 1.009 916 F HN 0.499 nan 8.300 nan 0.000 0.476 917 H N -1.672 117.562 119.070 0.273 0.000 2.533 917 H HA 0.347 4.710 4.556 -0.321 0.000 0.343 917 H C -0.076 175.297 175.328 0.075 0.000 1.160 917 H CA -0.898 55.238 56.048 0.147 0.000 1.218 917 H CB 0.822 30.632 29.762 0.079 0.000 1.566 917 H HN -0.229 nan 8.280 nan 0.000 0.522 918 T N 3.653 118.297 114.554 0.150 0.000 2.851 918 T HA 0.091 4.245 4.350 -0.326 0.000 0.298 918 T C 0.292 174.970 174.700 -0.036 0.000 0.977 918 T CA -0.803 61.317 62.100 0.034 0.000 1.126 918 T CB 0.518 69.410 68.868 0.039 0.000 0.916 918 T HN 0.381 nan 8.240 nan 0.000 0.529 919 Q N 0.000 119.698 119.800 -0.170 0.000 2.315 919 Q HA 0.000 4.144 4.340 -0.326 0.000 0.214 919 Q CA 0.000 55.669 55.803 -0.224 0.000 1.022 919 Q CB 0.000 28.452 28.738 -0.477 0.000 1.108 919 Q HN 0.000 nan 8.270 nan 0.000 0.481