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 1xq3_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 IIAXXXXXXT 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 63.133 63.100 0.055 0.000 0.800 671 P CB 0.000 31.725 31.700 0.042 0.000 0.726 672 I N -0.185 120.424 120.570 0.065 0.000 2.091 672 I HA -0.260 3.739 4.170 -0.286 0.000 0.239 672 I C 2.294 178.463 176.117 0.086 0.000 1.061 672 I CA 2.022 63.361 61.300 0.065 0.000 1.317 672 I CB -0.407 37.631 38.000 0.064 0.000 1.031 672 I HN 0.075 nan 8.210 nan 0.000 0.401 673 F N 1.562 121.500 119.950 -0.019 0.000 2.065 673 F HA -0.253 4.101 4.527 -0.287 0.000 0.298 673 F C 2.306 178.108 175.800 0.004 0.000 1.112 673 F CA 1.796 59.778 58.000 -0.030 0.000 1.212 673 F CB -0.470 38.489 39.000 -0.067 0.000 0.975 673 F HN -0.102 nan 8.300 nan 0.000 0.476 674 L N 0.017 121.237 121.223 -0.005 0.000 2.141 674 L HA -0.239 3.930 4.340 -0.286 0.000 0.209 674 L C 2.239 179.063 176.870 -0.076 0.000 1.094 674 L CA 0.966 55.761 54.840 -0.074 0.000 0.763 674 L CB -0.796 41.299 42.059 0.060 0.000 0.908 674 L HN 0.199 nan 8.230 nan 0.000 0.437 675 N N -0.187 118.493 118.700 -0.034 0.000 2.084 675 N HA -0.153 4.416 4.740 -0.286 0.000 0.190 675 N C 1.876 177.357 175.510 -0.048 0.000 1.030 675 N CA 1.363 54.401 53.050 -0.020 0.000 0.849 675 N CB -0.419 38.068 38.487 0.001 0.000 1.012 675 N HN 0.122 nan 8.380 nan 0.000 0.423 676 V N 2.013 121.872 119.914 -0.092 0.000 2.295 676 V HA -0.171 3.777 4.120 -0.286 0.000 0.246 676 V C 2.476 178.502 176.094 -0.112 0.000 1.049 676 V CA 1.194 63.434 62.300 -0.101 0.000 1.024 676 V CB -0.633 31.114 31.823 -0.126 0.000 0.648 676 V HN 0.238 nan 8.190 nan 0.000 0.447 677 L N -0.210 120.885 121.223 -0.214 0.000 2.042 677 L HA -0.226 3.942 4.340 -0.286 0.000 0.210 677 L C 2.619 179.490 176.870 0.003 0.000 1.076 677 L CA 1.866 56.634 54.840 -0.120 0.000 0.749 677 L CB -0.738 41.189 42.059 -0.220 0.000 0.893 677 L HN 0.438 nan 8.230 nan 0.000 0.432 678 E N 0.239 120.431 120.200 -0.013 0.000 2.072 678 E HA -0.173 4.006 4.350 -0.286 0.000 0.191 678 E C 2.320 178.944 176.600 0.040 0.000 0.985 678 E CA 1.095 57.511 56.400 0.026 0.000 0.801 678 E CB -0.176 29.537 29.700 0.022 0.000 0.750 678 E HN 0.484 nan 8.360 nan 0.000 0.452 679 A N 1.725 124.560 122.820 0.025 0.000 1.972 679 A HA -0.131 4.018 4.320 -0.286 0.000 0.219 679 A C 2.216 179.836 177.584 0.059 0.000 1.169 679 A CA 1.166 53.223 52.037 0.034 0.000 0.635 679 A CB -0.721 18.290 19.000 0.018 0.000 0.810 679 A HN 0.421 nan 8.150 nan 0.000 0.446 680 I N -2.918 117.702 120.570 0.084 0.000 3.883 680 I HA 0.248 4.247 4.170 -0.286 0.000 0.326 680 I C 0.454 176.731 176.117 0.267 0.000 1.283 680 I CA -0.146 61.245 61.300 0.151 0.000 1.161 680 I CB -0.128 37.941 38.000 0.114 0.000 1.012 680 I HN 0.082 nan 8.210 nan 0.000 0.421 681 E N 3.933 124.244 120.200 0.185 0.000 2.417 681 E HA 0.228 4.407 4.350 -0.286 0.000 0.261 681 E C -2.162 174.471 176.600 0.056 0.000 1.000 681 E CA -1.632 54.835 56.400 0.111 0.000 0.919 681 E CB 0.292 30.033 29.700 0.069 0.000 0.955 681 E HN 0.246 nan 8.360 nan 0.000 0.455 682 P HA 0.184 nan 4.420 nan 0.000 0.269 682 P C -0.140 177.105 177.300 -0.091 0.000 1.215 682 P CA -0.217 62.853 63.100 -0.050 0.000 0.780 682 P CB 1.024 32.652 31.700 -0.121 0.000 0.898 683 G N 0.494 109.224 108.800 -0.116 0.000 2.525 683 G HA2 0.354 4.142 3.960 -0.286 0.000 0.287 683 G HA3 0.354 4.142 3.960 -0.286 0.000 0.287 683 G C -0.510 174.311 174.900 -0.132 0.000 1.350 683 G CA -0.661 44.387 45.100 -0.087 0.000 1.039 683 G HN 0.395 nan 8.290 nan 0.000 0.513 684 V N -0.544 119.328 119.914 -0.071 0.000 2.694 684 V HA 0.177 4.125 4.120 -0.286 0.000 0.306 684 V C 0.221 176.269 176.094 -0.075 0.000 1.054 684 V CA 0.118 62.390 62.300 -0.047 0.000 1.161 684 V CB 0.989 32.811 31.823 -0.002 0.000 0.916 684 V HN 0.357 nan 8.190 nan 0.000 0.490 685 V N 4.505 124.385 119.914 -0.058 0.000 2.444 685 V HA 0.339 4.288 4.120 -0.286 0.000 0.294 685 V C -0.014 176.085 176.094 0.010 0.000 1.022 685 V CA -0.567 61.715 62.300 -0.030 0.000 0.850 685 V CB 1.647 33.449 31.823 -0.035 0.000 0.992 685 V HN 1.022 nan 8.190 nan 0.000 0.426 686 C N 3.038 122.353 119.300 0.026 0.000 2.382 686 C HA 0.647 4.935 4.460 -0.286 0.000 0.363 686 C C 1.678 176.688 174.990 0.033 0.000 1.213 686 C CA 0.205 59.235 59.018 0.021 0.000 2.363 686 C CB 1.342 29.096 27.740 0.023 0.000 2.397 686 C HN 1.021 nan 8.230 nan 0.000 0.573 687 A N 0.885 123.722 122.820 0.028 0.000 2.147 687 A HA 0.444 4.593 4.320 -0.286 0.000 0.211 687 A C 1.714 179.330 177.584 0.052 0.000 1.160 687 A CA 1.034 53.092 52.037 0.036 0.000 0.781 687 A CB -0.732 18.280 19.000 0.021 0.000 0.842 687 A HN 2.089 nan 8.150 nan 0.000 0.475 688 G N -0.902 107.930 108.800 0.054 0.000 2.143 688 G HA2 -0.311 3.477 3.960 -0.286 0.000 0.248 688 G HA3 -0.311 3.477 3.960 -0.286 0.000 0.248 688 G C 0.130 175.062 174.900 0.054 0.000 0.991 688 G CA 0.589 45.714 45.100 0.042 0.000 0.689 688 G HN 1.045 nan 8.290 nan 0.000 0.522 689 H N 0.786 119.847 119.070 -0.014 0.000 2.790 689 H HA 0.461 4.846 4.556 -0.285 0.000 0.358 689 H C 0.059 175.379 175.328 -0.013 0.000 1.103 689 H CA 0.378 56.417 56.048 -0.016 0.000 1.426 689 H CB 1.030 30.785 29.762 -0.012 0.000 1.424 689 H HN 0.101 nan 8.280 nan 0.000 0.599 690 D N 3.135 123.101 120.400 -0.724 0.000 2.479 690 D HA 0.043 4.512 4.640 -0.286 0.000 0.218 690 D C 0.119 176.071 176.300 -0.580 0.000 1.131 690 D CA -0.235 53.481 54.000 -0.473 0.000 0.916 690 D CB -0.234 40.388 40.800 -0.296 0.000 1.022 690 D HN 0.569 nan 8.370 nan 0.000 0.515 691 N N 2.873 121.410 118.700 -0.272 0.000 2.585 691 N HA -0.110 4.458 4.740 -0.286 0.000 0.188 691 N C 0.853 176.336 175.510 -0.045 0.000 1.102 691 N CA 0.287 53.303 53.050 -0.056 0.000 0.920 691 N CB 0.264 38.781 38.487 0.050 0.000 0.963 691 N HN 0.481 nan 8.380 nan 0.000 0.447 692 N N 0.919 119.570 118.700 -0.082 0.000 2.290 692 N HA -0.039 4.530 4.740 -0.286 0.000 0.179 692 N C 0.521 176.008 175.510 -0.038 0.000 1.016 692 N CA 0.467 53.489 53.050 -0.047 0.000 0.871 692 N CB 0.213 38.672 38.487 -0.047 0.000 0.987 692 N HN 0.368 nan 8.380 nan 0.000 0.431 693 Q N 2.028 121.791 119.800 -0.062 0.000 2.314 693 Q HA 0.174 4.343 4.340 -0.286 0.000 0.258 693 Q C -2.147 173.858 176.000 0.008 0.000 0.954 693 Q CA -1.634 54.150 55.803 -0.031 0.000 0.890 693 Q CB 0.897 29.608 28.738 -0.044 0.000 1.210 693 Q HN 0.180 nan 8.270 nan 0.000 0.410 694 P HA -0.157 nan 4.420 nan 0.000 0.264 694 P C -0.749 176.606 177.300 0.092 0.000 1.179 694 P CA 0.243 63.382 63.100 0.064 0.000 0.763 694 P CB 0.581 32.318 31.700 0.061 0.000 0.806 695 D N 0.812 121.289 120.400 0.128 0.000 2.378 695 D HA 0.223 4.691 4.640 -0.286 0.000 0.238 695 D C 0.595 176.947 176.300 0.086 0.000 1.180 695 D CA 0.789 54.853 54.000 0.107 0.000 0.895 695 D CB 0.534 41.396 40.800 0.103 0.000 1.192 695 D HN 0.533 nan 8.370 nan 0.000 0.438 696 S N -0.406 115.323 115.700 0.049 0.000 2.578 696 S HA 0.128 4.426 4.470 -0.286 0.000 0.272 696 S C 0.284 174.934 174.600 0.082 0.000 1.145 696 S CA -0.902 57.340 58.200 0.071 0.000 0.835 696 S CB 0.523 63.773 63.200 0.084 0.000 1.104 696 S HN 0.300 nan 8.310 nan 0.000 0.458 697 F N 2.278 122.209 119.950 -0.032 0.000 2.065 697 F HA -0.022 4.333 4.527 -0.287 0.000 0.298 697 F C 2.479 178.280 175.800 0.002 0.000 1.112 697 F CA 2.726 60.715 58.000 -0.019 0.000 1.212 697 F CB -0.972 38.020 39.000 -0.014 0.000 0.975 697 F HN 0.892 nan 8.300 nan 0.000 0.476 698 A N 0.317 123.132 122.820 -0.008 0.000 1.877 698 A HA -0.048 4.100 4.320 -0.286 0.000 0.216 698 A C 2.427 179.945 177.584 -0.110 0.000 1.186 698 A CA 2.143 54.111 52.037 -0.114 0.000 0.620 698 A CB -1.655 17.362 19.000 0.029 0.000 0.822 698 A HN 0.563 nan 8.150 nan 0.000 0.443 699 A N -0.519 122.287 122.820 -0.024 0.000 1.930 699 A HA 0.035 4.183 4.320 -0.286 0.000 0.217 699 A C 2.196 179.791 177.584 0.018 0.000 1.175 699 A CA 1.415 53.468 52.037 0.026 0.000 0.627 699 A CB -0.549 18.504 19.000 0.089 0.000 0.815 699 A HN 0.465 nan 8.150 nan 0.000 0.443 700 L N -0.539 120.651 121.223 -0.054 0.000 2.005 700 L HA -0.135 4.034 4.340 -0.286 0.000 0.207 700 L C 2.457 179.238 176.870 -0.147 0.000 1.072 700 L CA 0.738 55.505 54.840 -0.122 0.000 0.744 700 L CB -0.481 41.500 42.059 -0.130 0.000 0.895 700 L HN 0.292 nan 8.230 nan 0.000 0.433 701 L N -0.697 120.390 121.223 -0.227 0.000 2.083 701 L HA -0.156 4.012 4.340 -0.286 0.000 0.209 701 L C 2.654 179.347 176.870 -0.295 0.000 1.083 701 L CA 1.496 56.161 54.840 -0.292 0.000 0.752 701 L CB -1.159 40.629 42.059 -0.452 0.000 0.899 701 L HN 0.259 nan 8.230 nan 0.000 0.433 702 S N -0.526 115.029 115.700 -0.242 0.000 2.383 702 S HA -0.122 4.176 4.470 -0.286 0.000 0.227 702 S C 2.241 176.758 174.600 -0.137 0.000 1.026 702 S CA 1.244 59.325 58.200 -0.198 0.000 0.981 702 S CB 0.059 63.190 63.200 -0.115 0.000 0.818 702 S HN 0.370 nan 8.310 nan 0.000 0.472 703 S N 1.529 117.176 115.700 -0.087 0.000 2.355 703 S HA 0.103 4.402 4.470 -0.286 0.000 0.222 703 S C 1.801 176.326 174.600 -0.125 0.000 1.031 703 S CA 0.727 58.902 58.200 -0.041 0.000 0.993 703 S CB -0.366 62.844 63.200 0.017 0.000 0.859 703 S HN 0.356 nan 8.310 nan 0.000 0.453 704 L N 1.738 122.831 121.223 -0.217 0.000 2.042 704 L HA -0.177 3.991 4.340 -0.286 0.000 0.210 704 L C 2.153 178.905 176.870 -0.198 0.000 1.076 704 L CA 0.989 55.651 54.840 -0.296 0.000 0.749 704 L CB -0.649 41.150 42.059 -0.433 0.000 0.893 704 L HN 0.271 nan 8.230 nan 0.000 0.432 705 N N -0.272 118.297 118.700 -0.218 0.000 2.166 705 N HA -0.208 4.361 4.740 -0.286 0.000 0.186 705 N C 1.793 177.261 175.510 -0.071 0.000 1.019 705 N CA 1.118 54.053 53.050 -0.191 0.000 0.856 705 N CB -0.159 38.066 38.487 -0.436 0.000 0.993 705 N HN 0.292 nan 8.380 nan 0.000 0.426 706 E N 0.897 121.055 120.200 -0.070 0.000 2.072 706 E HA -0.090 4.088 4.350 -0.286 0.000 0.191 706 E C 1.835 178.447 176.600 0.020 0.000 0.985 706 E CA 0.569 56.960 56.400 -0.014 0.000 0.801 706 E CB -0.459 29.236 29.700 -0.010 0.000 0.750 706 E HN 0.204 nan 8.360 nan 0.000 0.452 707 L N 0.088 121.312 121.223 0.002 0.000 2.046 707 L HA 0.056 4.224 4.340 -0.286 0.000 0.208 707 L C 2.176 179.102 176.870 0.092 0.000 1.077 707 L CA 2.355 57.214 54.840 0.030 0.000 0.747 707 L CB -1.080 40.967 42.059 -0.021 0.000 0.896 707 L HN 0.256 nan 8.230 nan 0.000 0.432 708 G N -1.135 107.729 108.800 0.107 0.000 2.446 708 G HA2 -0.359 3.430 3.960 -0.286 0.000 0.217 708 G HA3 -0.359 3.430 3.960 -0.286 0.000 0.217 708 G C 1.470 176.587 174.900 0.360 0.000 1.168 708 G CA 0.923 46.200 45.100 0.294 0.000 0.771 708 G HN 0.481 nan 8.290 nan 0.000 0.551 709 E N 0.608 120.926 120.200 0.196 0.000 2.038 709 E HA -0.112 4.067 4.350 -0.286 0.000 0.195 709 E C 2.644 179.305 176.600 0.101 0.000 1.000 709 E CA 1.189 57.652 56.400 0.104 0.000 0.803 709 E CB -0.212 29.519 29.700 0.051 0.000 0.750 709 E HN 0.428 nan 8.360 nan 0.000 0.448 710 R N -0.126 120.439 120.500 0.109 0.000 2.091 710 R HA -0.143 4.025 4.340 -0.286 0.000 0.238 710 R C 2.640 179.066 176.300 0.209 0.000 1.136 710 R CA 1.767 57.940 56.100 0.121 0.000 0.959 710 R CB -0.301 30.074 30.300 0.125 0.000 0.856 710 R HN 0.371 nan 8.270 nan 0.000 0.437 711 Q N 0.285 120.233 119.800 0.246 0.000 2.167 711 Q HA -0.131 4.038 4.340 -0.286 0.000 0.202 711 Q C 2.129 178.316 176.000 0.310 0.000 0.970 711 Q CA 0.803 56.781 55.803 0.292 0.000 0.855 711 Q CB -0.080 28.796 28.738 0.230 0.000 0.911 711 Q HN 0.180 nan 8.270 nan 0.000 0.438 712 L N 0.328 121.733 121.223 0.303 0.000 2.042 712 L HA -0.164 4.005 4.340 -0.286 0.000 0.210 712 L C 2.110 179.019 176.870 0.066 0.000 1.076 712 L CA 1.440 56.381 54.840 0.167 0.000 0.749 712 L CB -0.559 41.436 42.059 -0.107 0.000 0.893 712 L HN -0.037 nan 8.230 nan 0.000 0.432 713 V N -0.318 119.601 119.914 0.008 0.000 2.332 713 V HA -0.342 3.607 4.120 -0.286 0.000 0.248 713 V C 2.587 178.625 176.094 -0.093 0.000 1.055 713 V CA 2.051 64.297 62.300 -0.090 0.000 1.038 713 V CB -1.002 30.707 31.823 -0.190 0.000 0.651 713 V HN 0.571 nan 8.190 nan 0.000 0.450 714 H N -0.791 118.326 119.070 0.079 0.000 2.395 714 H HA -0.028 4.357 4.556 -0.285 0.000 0.299 714 H C 2.426 177.837 175.328 0.140 0.000 1.070 714 H CA 1.679 57.782 56.048 0.091 0.000 1.356 714 H CB -0.207 29.595 29.762 0.065 0.000 1.401 714 H HN 0.314 nan 8.280 nan 0.000 0.524 715 V N 0.748 120.820 119.914 0.264 0.000 2.407 715 V HA -0.202 3.747 4.120 -0.286 0.000 0.248 715 V C 2.756 179.018 176.094 0.279 0.000 1.055 715 V CA 1.176 63.654 62.300 0.296 0.000 1.049 715 V CB -0.562 31.441 31.823 0.300 0.000 0.662 715 V HN 0.160 nan 8.190 nan 0.000 0.455 716 V N -0.292 119.706 119.914 0.140 0.000 2.261 716 V HA -0.290 3.658 4.120 -0.286 0.000 0.246 716 V C 2.411 178.515 176.094 0.016 0.000 1.047 716 V CA 2.212 64.540 62.300 0.046 0.000 1.015 716 V CB -0.677 31.151 31.823 0.007 0.000 0.642 716 V HN 0.516 nan 8.190 nan 0.000 0.446 717 K N -1.094 119.341 120.400 0.058 0.000 2.063 717 K HA -0.255 3.894 4.320 -0.286 0.000 0.208 717 K C 1.898 178.536 176.600 0.063 0.000 1.048 717 K CA 2.103 58.419 56.287 0.049 0.000 0.928 717 K CB -0.367 32.176 32.500 0.071 0.000 0.713 717 K HN 0.642 nan 8.250 nan 0.000 0.442 718 W N 1.453 122.722 121.300 -0.053 0.000 2.354 718 W HA -0.220 4.269 4.660 -0.285 0.000 0.315 718 W C 2.145 178.551 176.519 -0.188 0.000 1.206 718 W CA 2.090 59.389 57.345 -0.076 0.000 1.290 718 W CB -0.552 28.885 29.460 -0.038 0.000 1.152 718 W HN 0.058 nan 8.180 nan 0.000 0.489 719 A N 0.751 123.285 122.820 -0.477 0.000 1.908 719 A HA -0.226 3.922 4.320 -0.286 0.000 0.218 719 A C 1.973 178.774 177.584 -1.304 0.000 1.181 719 A CA 2.068 53.429 52.037 -1.126 0.000 0.627 719 A CB -0.821 17.670 19.000 -0.848 0.000 0.818 719 A HN 0.414 nan 8.150 nan 0.000 0.445 720 K N -0.516 119.424 120.400 -0.766 0.000 2.280 720 K HA 0.009 4.158 4.320 -0.286 0.000 0.202 720 K C 1.632 178.120 176.600 -0.186 0.000 1.047 720 K CA 0.874 56.930 56.287 -0.386 0.000 0.942 720 K CB -0.181 32.264 32.500 -0.092 0.000 0.739 720 K HN 0.453 nan 8.250 nan 0.000 0.457 721 A N 0.771 123.435 122.820 -0.259 0.000 2.308 721 A HA 0.171 4.319 4.320 -0.286 0.000 0.217 721 A C 0.595 178.076 177.584 -0.172 0.000 1.216 721 A CA -0.226 51.724 52.037 -0.146 0.000 0.864 721 A CB 0.044 18.984 19.000 -0.100 0.000 0.902 721 A HN 0.086 nan 8.150 nan 0.000 0.499 722 L N 1.029 122.080 121.223 -0.287 0.000 2.426 722 L HA 0.203 4.371 4.340 -0.286 0.000 0.271 722 L C -2.215 174.726 176.870 0.118 0.000 1.169 722 L CA -1.863 52.883 54.840 -0.157 0.000 0.836 722 L CB 0.652 42.547 42.059 -0.274 0.000 1.112 722 L HN 0.049 nan 8.230 nan 0.000 0.465 723 P HA -0.000 nan 4.420 nan 0.000 0.261 723 P C 0.670 178.143 177.300 0.288 0.000 1.183 723 P CA 0.860 64.092 63.100 0.220 0.000 0.761 723 P CB 0.623 32.471 31.700 0.245 0.000 0.785 724 G N 2.980 111.883 108.800 0.171 0.000 2.212 724 G HA2 -0.396 3.393 3.960 -0.286 0.000 0.266 724 G HA3 -0.396 3.393 3.960 -0.286 0.000 0.266 724 G C 0.903 175.881 174.900 0.129 0.000 0.978 724 G CA 0.302 45.474 45.100 0.119 0.000 0.632 724 G HN 0.501 nan 8.290 nan 0.000 0.537 725 F N 1.476 121.468 119.950 0.071 0.000 2.120 725 F HA -0.043 4.313 4.527 -0.286 0.000 0.300 725 F C 2.589 178.409 175.800 0.034 0.000 1.095 725 F CA 2.377 60.421 58.000 0.074 0.000 1.249 725 F CB -0.118 38.903 39.000 0.035 0.000 0.995 725 F HN 0.218 nan 8.300 nan 0.000 0.480 726 R N 0.176 120.717 120.500 0.069 0.000 2.339 726 R HA -0.064 4.105 4.340 -0.286 0.000 0.199 726 R C 1.555 177.763 176.300 -0.153 0.000 1.018 726 R CA 0.882 56.953 56.100 -0.047 0.000 1.036 726 R CB -0.650 29.669 30.300 0.032 0.000 0.899 726 R HN 0.520 nan 8.270 nan 0.000 0.473 727 N N 0.135 118.725 118.700 -0.183 0.000 2.396 727 N HA -0.031 4.537 4.740 -0.286 0.000 0.180 727 N C 0.009 175.309 175.510 -0.350 0.000 1.028 727 N CA 0.109 52.972 53.050 -0.311 0.000 0.893 727 N CB 0.157 38.462 38.487 -0.303 0.000 0.967 727 N HN 0.075 nan 8.380 nan 0.000 0.440 728 L N 1.079 122.162 121.223 -0.233 0.000 2.439 728 L HA 0.064 4.233 4.340 -0.286 0.000 0.269 728 L C 0.634 177.481 176.870 -0.038 0.000 1.179 728 L CA -0.331 54.455 54.840 -0.091 0.000 0.828 728 L CB 0.324 42.260 42.059 -0.205 0.000 1.106 728 L HN 0.249 nan 8.230 nan 0.000 0.467 729 H N 1.054 120.149 119.070 0.042 0.000 3.034 729 H HA -0.063 4.321 4.556 -0.286 0.000 0.324 729 H C 0.921 176.238 175.328 -0.019 0.000 1.015 729 H CA 0.445 56.516 56.048 0.039 0.000 1.429 729 H CB 1.051 30.863 29.762 0.084 0.000 1.429 729 H HN 0.442 nan 8.280 nan 0.000 0.585 730 V N 4.316 124.100 119.914 -0.216 0.000 2.313 730 V HA -0.346 3.603 4.120 -0.286 0.000 0.253 730 V C 1.379 177.542 176.094 0.115 0.000 1.070 730 V CA 2.729 64.991 62.300 -0.062 0.000 1.057 730 V CB -0.308 31.438 31.823 -0.128 0.000 0.653 730 V HN 0.928 nan 8.190 nan 0.000 0.450 731 D N -0.482 120.142 120.400 0.374 0.000 2.144 731 D HA -0.136 4.333 4.640 -0.286 0.000 0.200 731 D C 1.892 178.264 176.300 0.120 0.000 0.978 731 D CA 1.556 55.688 54.000 0.221 0.000 0.833 731 D CB -0.365 40.542 40.800 0.179 0.000 0.961 731 D HN 0.537 nan 8.370 nan 0.000 0.470 732 D N 0.830 121.318 120.400 0.147 0.000 2.144 732 D HA -0.113 4.356 4.640 -0.286 0.000 0.199 732 D C 2.118 178.452 176.300 0.056 0.000 0.984 732 D CA 0.595 54.640 54.000 0.075 0.000 0.834 732 D CB -0.166 40.694 40.800 0.100 0.000 0.955 732 D HN 0.334 nan 8.370 nan 0.000 0.465 733 Q N -0.343 119.468 119.800 0.018 0.000 2.014 733 Q HA -0.163 4.006 4.340 -0.286 0.000 0.207 733 Q C 2.156 178.273 176.000 0.195 0.000 0.993 733 Q CA 1.251 57.068 55.803 0.022 0.000 0.850 733 Q CB -0.085 28.654 28.738 0.001 0.000 0.916 733 Q HN 0.225 nan 8.270 nan 0.000 0.417 734 M N -0.285 119.376 119.600 0.102 0.000 2.159 734 M HA -0.099 4.210 4.480 -0.286 0.000 0.263 734 M C 2.262 178.518 176.300 -0.074 0.000 1.063 734 M CA 1.400 56.723 55.300 0.038 0.000 1.110 734 M CB -1.279 31.321 32.600 -0.000 0.000 1.374 734 M HN 0.274 nan 8.290 nan 0.000 0.411 735 A N 0.624 123.369 122.820 -0.125 0.000 1.865 735 A HA -0.130 4.018 4.320 -0.286 0.000 0.217 735 A C 2.288 179.611 177.584 -0.435 0.000 1.191 735 A CA 2.602 54.407 52.037 -0.388 0.000 0.623 735 A CB -1.309 17.577 19.000 -0.189 0.000 0.826 735 A HN 0.404 nan 8.150 nan 0.000 0.444 736 V N -1.672 118.227 119.914 -0.024 0.000 2.490 736 V HA -0.207 3.741 4.120 -0.286 0.000 0.250 736 V C 2.189 178.358 176.094 0.124 0.000 1.061 736 V CA 2.043 64.435 62.300 0.154 0.000 1.064 736 V CB -0.914 31.093 31.823 0.306 0.000 0.670 736 V HN 0.494 nan 8.190 nan 0.000 0.461 737 I N 0.177 120.805 120.570 0.097 0.000 2.286 737 I HA -0.200 3.799 4.170 -0.286 0.000 0.245 737 I C 2.947 179.122 176.117 0.096 0.000 1.104 737 I CA 1.798 63.165 61.300 0.111 0.000 1.397 737 I CB -0.423 37.635 38.000 0.096 0.000 1.072 737 I HN 0.328 nan 8.210 nan 0.000 0.417 738 Q N -0.276 119.488 119.800 -0.060 0.000 2.167 738 Q HA -0.178 3.990 4.340 -0.286 0.000 0.202 738 Q C 2.073 178.138 176.000 0.108 0.000 0.970 738 Q CA 1.416 57.178 55.803 -0.068 0.000 0.855 738 Q CB -0.083 28.513 28.738 -0.237 0.000 0.911 738 Q HN 0.491 nan 8.270 nan 0.000 0.438 739 Y N -0.107 120.282 120.300 0.148 0.000 2.220 739 Y HA -0.031 4.347 4.550 -0.286 0.000 0.291 739 Y C 2.419 178.446 175.900 0.212 0.000 1.129 739 Y CA 0.622 58.802 58.100 0.133 0.000 1.161 739 Y CB -0.272 38.222 38.460 0.057 0.000 0.997 739 Y HN -0.033 nan 8.280 nan 0.000 0.522 740 S N -0.992 114.917 115.700 0.349 0.000 2.496 740 S HA -0.111 4.188 4.470 -0.286 0.000 0.224 740 S C 1.545 176.315 174.600 0.283 0.000 0.996 740 S CA 0.220 58.578 58.200 0.262 0.000 0.927 740 S CB -0.496 62.806 63.200 0.171 0.000 0.774 740 S HN 0.642 nan 8.310 nan 0.000 0.524 741 W N 2.743 124.130 121.300 0.145 0.000 2.290 741 W HA -0.350 4.141 4.660 -0.282 0.000 0.323 741 W C 1.967 178.557 176.519 0.118 0.000 1.260 741 W CA 2.243 59.662 57.345 0.124 0.000 1.266 741 W CB -0.738 28.796 29.460 0.124 0.000 1.149 741 W HN 0.310 nan 8.180 nan 0.000 0.482 742 M N 1.273 120.824 119.600 -0.082 0.000 2.080 742 M HA 0.015 4.324 4.480 -0.286 0.000 0.260 742 M C 2.269 178.421 176.300 -0.248 0.000 1.068 742 M CA 2.772 57.819 55.300 -0.422 0.000 1.109 742 M CB -1.428 30.945 32.600 -0.378 0.000 1.342 742 M HN 0.099 nan 8.290 nan 0.000 0.405 743 G N -0.201 108.548 108.800 -0.085 0.000 2.418 743 G HA2 -0.160 3.629 3.960 -0.286 0.000 0.217 743 G HA3 -0.160 3.629 3.960 -0.286 0.000 0.217 743 G C 1.527 176.429 174.900 0.002 0.000 1.158 743 G CA 1.098 46.176 45.100 -0.038 0.000 0.771 743 G HN 0.500 nan 8.290 nan 0.000 0.545 744 L N -0.199 121.025 121.223 0.001 0.000 2.012 744 L HA -0.094 4.075 4.340 -0.286 0.000 0.210 744 L C 3.141 180.013 176.870 0.003 0.000 1.073 744 L CA 1.239 56.085 54.840 0.010 0.000 0.748 744 L CB -0.331 41.735 42.059 0.012 0.000 0.891 744 L HN 0.216 nan 8.230 nan 0.000 0.431 745 M N -1.110 118.431 119.600 -0.097 0.000 2.108 745 M HA -0.211 4.098 4.480 -0.286 0.000 0.261 745 M C 2.340 178.620 176.300 -0.034 0.000 1.066 745 M CA 1.480 56.714 55.300 -0.109 0.000 1.107 745 M CB -0.402 32.028 32.600 -0.283 0.000 1.356 745 M HN 0.105 nan 8.290 nan 0.000 0.406 746 V N -0.101 119.795 119.914 -0.031 0.000 2.295 746 V HA -0.279 3.669 4.120 -0.286 0.000 0.246 746 V C 2.125 178.317 176.094 0.163 0.000 1.049 746 V CA 1.918 64.235 62.300 0.027 0.000 1.024 746 V CB -0.725 31.105 31.823 0.011 0.000 0.648 746 V HN 0.329 nan 8.190 nan 0.000 0.447 747 F N 1.258 121.251 119.950 0.073 0.000 2.075 747 F HA -0.156 4.198 4.527 -0.288 0.000 0.297 747 F C 2.314 178.301 175.800 0.311 0.000 1.113 747 F CA 1.492 59.631 58.000 0.230 0.000 1.218 747 F CB -0.729 38.379 39.000 0.180 0.000 0.984 747 F HN 0.082 nan 8.300 nan 0.000 0.472 748 A N 0.315 123.301 122.820 0.278 0.000 1.933 748 A HA -0.220 3.929 4.320 -0.286 0.000 0.218 748 A C 2.338 179.940 177.584 0.030 0.000 1.175 748 A CA 1.756 53.915 52.037 0.203 0.000 0.628 748 A CB -0.876 18.199 19.000 0.124 0.000 0.814 748 A HN 0.499 nan 8.150 nan 0.000 0.444 749 M N 0.141 119.739 119.600 -0.004 0.000 2.117 749 M HA -0.123 4.186 4.480 -0.286 0.000 0.262 749 M C 2.086 178.293 176.300 -0.154 0.000 1.065 749 M CA 2.076 57.313 55.300 -0.104 0.000 1.114 749 M CB -1.365 31.135 32.600 -0.165 0.000 1.361 749 M HN 0.391 nan 8.290 nan 0.000 0.408 750 G N -0.368 108.388 108.800 -0.073 0.000 2.422 750 G HA2 -0.289 3.499 3.960 -0.286 0.000 0.218 750 G HA3 -0.289 3.499 3.960 -0.286 0.000 0.218 750 G C 1.455 176.220 174.900 -0.226 0.000 1.146 750 G CA 0.668 45.756 45.100 -0.019 0.000 0.769 750 G HN 0.721 nan 8.290 nan 0.000 0.547 751 W N 1.528 122.366 121.300 -0.771 0.000 2.381 751 W HA -0.007 4.480 4.660 -0.288 0.000 0.301 751 W C 2.462 178.563 176.519 -0.696 0.000 1.205 751 W CA 0.967 57.574 57.345 -1.230 0.000 1.285 751 W CB -0.052 28.342 29.460 -1.777 0.000 1.133 751 W HN 0.174 nan 8.180 nan 0.000 0.521 752 R N 0.149 120.386 120.500 -0.438 0.000 2.092 752 R HA -0.107 4.061 4.340 -0.286 0.000 0.231 752 R C 2.449 178.456 176.300 -0.488 0.000 1.119 752 R CA 1.789 57.634 56.100 -0.424 0.000 0.970 752 R CB -0.624 29.600 30.300 -0.125 0.000 0.864 752 R HN 0.025 nan 8.270 nan 0.000 0.440 753 S N 0.756 116.256 115.700 -0.334 0.000 2.383 753 S HA -0.137 4.162 4.470 -0.286 0.000 0.227 753 S C 1.466 175.868 174.600 -0.330 0.000 1.026 753 S CA 1.108 59.145 58.200 -0.272 0.000 0.981 753 S CB -0.258 62.820 63.200 -0.203 0.000 0.818 753 S HN 0.309 nan 8.310 nan 0.000 0.472 754 F N 3.096 122.722 119.950 -0.539 0.000 2.163 754 F HA -0.106 4.252 4.527 -0.282 0.000 0.297 754 F C 2.568 177.978 175.800 -0.649 0.000 1.094 754 F CA 1.847 59.511 58.000 -0.561 0.000 1.290 754 F CB -1.134 37.498 39.000 -0.614 0.000 1.017 754 F HN 0.274 nan 8.300 nan 0.000 0.483 755 T N -1.997 111.823 114.554 -1.224 0.000 3.023 755 T HA -0.007 4.172 4.350 -0.286 0.000 0.266 755 T C 1.474 175.680 174.700 -0.823 0.000 1.093 755 T CA 1.433 62.803 62.100 -1.218 0.000 1.129 755 T CB -0.483 67.692 68.868 -1.154 0.000 0.899 755 T HN 0.280 nan 8.240 nan 0.000 0.491 756 N N 1.319 119.564 118.700 -0.758 0.000 2.420 756 N HA 0.129 4.698 4.740 -0.286 0.000 0.185 756 N C 1.252 176.458 175.510 -0.506 0.000 1.033 756 N CA 1.157 53.785 53.050 -0.703 0.000 0.879 756 N CB 0.304 38.091 38.487 -1.168 0.000 1.071 756 N HN 0.446 nan 8.380 nan 0.000 0.437 757 V N -1.627 118.032 119.914 -0.425 0.000 2.940 757 V HA 0.341 4.290 4.120 -0.286 0.000 0.366 757 V C 0.142 176.106 176.094 -0.218 0.000 1.353 757 V CA -0.577 61.576 62.300 -0.246 0.000 1.232 757 V CB -0.932 30.820 31.823 -0.117 0.000 1.278 757 V HN 0.446 nan 8.190 nan 0.000 0.546 758 N N 1.718 120.240 118.700 -0.298 0.000 2.708 758 N HA -0.322 4.246 4.740 -0.286 0.000 0.251 758 N C 0.699 176.136 175.510 -0.121 0.000 1.017 758 N CA 0.598 53.513 53.050 -0.225 0.000 0.742 758 N CB -0.682 37.704 38.487 -0.168 0.000 0.943 758 N HN 0.858 nan 8.380 nan 0.000 0.539 759 S N -2.464 113.157 115.700 -0.132 0.000 3.146 759 S HA -0.304 3.995 4.470 -0.286 0.000 0.285 759 S C 1.201 175.732 174.600 -0.114 0.000 1.293 759 S CA 1.351 59.478 58.200 -0.122 0.000 1.137 759 S CB -1.009 62.109 63.200 -0.136 0.000 1.357 759 S HN 0.782 nan 8.310 nan 0.000 0.678 760 R N 0.223 120.667 120.500 -0.093 0.000 2.115 760 R HA 0.104 4.273 4.340 -0.286 0.000 0.230 760 R C 0.683 176.952 176.300 -0.052 0.000 1.111 760 R CA 1.328 57.392 56.100 -0.061 0.000 0.976 760 R CB 0.021 30.293 30.300 -0.047 0.000 0.870 760 R HN 0.571 nan 8.270 nan 0.000 0.445 761 M N -0.193 119.373 119.600 -0.055 0.000 2.716 761 M HA 0.322 4.631 4.480 -0.286 0.000 0.278 761 M C -1.197 175.054 176.300 -0.081 0.000 1.281 761 M CA -0.952 54.329 55.300 -0.032 0.000 0.814 761 M CB 2.568 35.185 32.600 0.028 0.000 1.719 761 M HN -0.162 nan 8.290 nan 0.000 0.457 762 L N 1.598 122.757 121.223 -0.107 0.000 2.268 762 L HA 0.255 4.424 4.340 -0.286 0.000 0.289 762 L C -1.021 175.651 176.870 -0.331 0.000 1.064 762 L CA -0.302 54.326 54.840 -0.353 0.000 0.824 762 L CB 0.027 41.714 42.059 -0.619 0.000 1.202 762 L HN 0.577 nan 8.230 nan 0.000 0.433 763 Y N 3.682 123.742 120.300 -0.400 0.000 2.735 763 Y HA 0.120 4.498 4.550 -0.286 0.000 0.354 763 Y C 0.899 176.631 175.900 -0.281 0.000 1.288 763 Y CA -0.150 57.795 58.100 -0.257 0.000 1.836 763 Y CB -0.230 38.096 38.460 -0.225 0.000 1.920 763 Y HN 0.475 nan 8.280 nan 0.000 0.438 764 F N 1.689 121.506 119.950 -0.222 0.000 2.126 764 F HA -0.035 4.322 4.527 -0.283 0.000 0.299 764 F C 1.476 177.142 175.800 -0.225 0.000 1.096 764 F CA 1.295 59.156 58.000 -0.233 0.000 1.255 764 F CB -0.316 38.496 39.000 -0.314 0.000 0.997 764 F HN 0.354 nan 8.300 nan 0.000 0.479 765 A N -2.124 120.583 122.820 -0.188 0.000 2.612 765 A HA 0.507 4.656 4.320 -0.286 0.000 0.293 765 A C -2.134 175.121 177.584 -0.548 0.000 1.075 765 A CA -1.058 50.831 52.037 -0.246 0.000 0.680 765 A CB 0.370 19.324 19.000 -0.077 0.000 1.279 765 A HN -0.149 nan 8.150 nan 0.000 0.411 766 P HA -0.149 nan 4.420 nan 0.000 0.217 766 P C 0.369 177.558 177.300 -0.186 0.000 1.148 766 P CA 1.972 64.901 63.100 -0.285 0.000 0.828 766 P CB 0.123 31.825 31.700 0.002 0.000 0.783 767 D N -1.823 118.513 120.400 -0.108 0.000 2.388 767 D HA 0.123 4.591 4.640 -0.286 0.000 0.221 767 D C 0.107 176.420 176.300 0.022 0.000 1.133 767 D CA -0.171 53.819 54.000 -0.017 0.000 0.831 767 D CB -0.260 40.555 40.800 0.026 0.000 0.962 767 D HN 0.087 nan 8.370 nan 0.000 0.502 768 L N 0.780 121.973 121.223 -0.050 0.000 2.400 768 L HA 0.250 4.419 4.340 -0.286 0.000 0.261 768 L C -1.634 175.300 176.870 0.107 0.000 1.554 768 L CA -0.576 54.276 54.840 0.019 0.000 0.774 768 L CB 1.291 43.343 42.059 -0.010 0.000 0.964 768 L HN -0.204 nan 8.230 nan 0.000 0.524 769 V N 2.301 122.259 119.914 0.073 0.000 2.407 769 V HA 0.419 4.368 4.120 -0.286 0.000 0.278 769 V C -0.069 176.226 176.094 0.335 0.000 1.037 769 V CA -0.286 62.084 62.300 0.117 0.000 0.900 769 V CB 1.213 33.043 31.823 0.011 0.000 0.983 769 V HN 0.275 nan 8.190 nan 0.000 0.459 770 F N 5.180 125.182 119.950 0.087 0.000 2.411 770 F HA 0.438 4.793 4.527 -0.287 0.000 0.355 770 F C 0.632 176.460 175.800 0.047 0.000 1.117 770 F CA -1.070 56.987 58.000 0.096 0.000 1.139 770 F CB 1.013 40.140 39.000 0.210 0.000 1.120 770 F HN 0.694 nan 8.300 nan 0.000 0.493 771 N N 1.597 120.368 118.700 0.118 0.000 2.530 771 N HA 0.205 4.773 4.740 -0.286 0.000 0.283 771 N C 0.721 176.302 175.510 0.117 0.000 1.238 771 N CA -0.601 52.510 53.050 0.101 0.000 0.971 771 N CB 0.383 38.921 38.487 0.084 0.000 1.195 771 N HN 0.370 nan 8.380 nan 0.000 0.583 772 E N -0.658 119.623 120.200 0.136 0.000 2.097 772 E HA -0.251 3.928 4.350 -0.286 0.000 0.196 772 E C 1.302 178.057 176.600 0.259 0.000 1.000 772 E CA 1.438 57.960 56.400 0.204 0.000 0.804 772 E CB -0.464 29.361 29.700 0.209 0.000 0.740 772 E HN 0.653 nan 8.360 nan 0.000 0.454 773 Y N 1.503 121.855 120.300 0.086 0.000 2.181 773 Y HA -0.174 4.204 4.550 -0.287 0.000 0.288 773 Y C 2.384 178.307 175.900 0.038 0.000 1.146 773 Y CA 1.714 59.860 58.100 0.077 0.000 1.164 773 Y CB -0.041 38.433 38.460 0.023 0.000 0.982 773 Y HN -0.091 nan 8.280 nan 0.000 0.515 774 R N -0.824 119.621 120.500 -0.090 0.000 2.115 774 R HA -0.131 4.038 4.340 -0.286 0.000 0.226 774 R C 2.312 178.427 176.300 -0.308 0.000 1.100 774 R CA 1.615 57.448 56.100 -0.446 0.000 0.980 774 R CB -0.287 29.457 30.300 -0.926 0.000 0.875 774 R HN 0.403 nan 8.270 nan 0.000 0.445 775 M N -0.974 118.635 119.600 0.015 0.000 2.108 775 M HA -0.205 4.103 4.480 -0.286 0.000 0.261 775 M C 2.167 178.621 176.300 0.256 0.000 1.066 775 M CA 1.714 57.138 55.300 0.207 0.000 1.107 775 M CB -0.327 32.306 32.600 0.054 0.000 1.356 775 M HN 0.230 nan 8.290 nan 0.000 0.406 776 H N 0.316 119.498 119.070 0.185 0.000 2.372 776 H HA 0.007 4.391 4.556 -0.286 0.000 0.301 776 H C 1.897 177.206 175.328 -0.031 0.000 1.065 776 H CA 1.365 57.488 56.048 0.124 0.000 1.364 776 H CB 0.241 30.008 29.762 0.008 0.000 1.406 776 H HN -0.041 nan 8.280 nan 0.000 0.521 777 K N 0.399 120.641 120.400 -0.263 0.000 2.362 777 K HA -0.043 4.105 4.320 -0.286 0.000 0.200 777 K C 1.947 178.509 176.600 -0.062 0.000 1.046 777 K CA 1.011 57.129 56.287 -0.281 0.000 0.952 777 K CB -0.014 32.249 32.500 -0.394 0.000 0.753 777 K HN 0.528 nan 8.250 nan 0.000 0.466 778 S N -0.268 115.436 115.700 0.005 0.000 2.528 778 S HA 0.048 4.347 4.470 -0.286 0.000 0.219 778 S C 0.482 175.282 174.600 0.333 0.000 0.985 778 S CA -0.195 58.114 58.200 0.183 0.000 0.914 778 S CB -0.017 63.316 63.200 0.220 0.000 0.776 778 S HN 0.289 nan 8.310 nan 0.000 0.526 779 R N -0.514 120.079 120.500 0.156 0.000 3.776 779 R HA -0.108 4.061 4.340 -0.286 0.000 0.312 779 R C -0.025 176.398 176.300 0.206 0.000 1.181 779 R CA 1.290 57.483 56.100 0.156 0.000 0.836 779 R CB -2.418 28.000 30.300 0.198 0.000 1.324 779 R HN 0.498 nan 8.270 nan 0.000 0.501 780 M N -1.075 118.569 119.600 0.073 0.000 2.502 780 M HA 0.106 4.414 4.480 -0.286 0.000 0.351 780 M C 0.958 177.261 176.300 0.006 0.000 1.118 780 M CA -0.173 55.044 55.300 -0.137 0.000 0.952 780 M CB 0.311 32.708 32.600 -0.339 0.000 1.424 780 M HN 0.202 nan 8.290 nan 0.000 0.529 781 Y N 1.789 122.100 120.300 0.019 0.000 2.040 781 Y HA -0.413 3.964 4.550 -0.288 0.000 0.275 781 Y C 2.650 178.576 175.900 0.042 0.000 1.171 781 Y CA 2.919 61.054 58.100 0.058 0.000 1.123 781 Y CB -0.084 38.436 38.460 0.099 0.000 0.963 781 Y HN 0.413 nan 8.280 nan 0.000 0.493 782 S N -0.495 115.365 115.700 0.267 0.000 2.370 782 S HA -0.299 4.000 4.470 -0.286 0.000 0.226 782 S C 1.711 176.344 174.600 0.055 0.000 1.033 782 S CA 1.557 59.865 58.200 0.181 0.000 1.011 782 S CB -0.708 62.599 63.200 0.177 0.000 0.852 782 S HN 0.546 nan 8.310 nan 0.000 0.457 783 Q N 0.739 120.540 119.800 0.002 0.000 2.084 783 Q HA 0.060 4.229 4.340 -0.286 0.000 0.202 783 Q C 2.486 178.439 176.000 -0.077 0.000 0.978 783 Q CA 1.621 57.397 55.803 -0.045 0.000 0.844 783 Q CB -1.130 27.531 28.738 -0.129 0.000 0.898 783 Q HN 0.669 nan 8.270 nan 0.000 0.426 784 C N -0.622 118.607 119.300 -0.118 0.000 2.422 784 C HA -0.061 4.228 4.460 -0.286 0.000 0.279 784 C C 2.571 177.433 174.990 -0.212 0.000 1.305 784 C CA 0.388 59.318 59.018 -0.148 0.000 1.757 784 C CB -0.763 26.893 27.740 -0.140 0.000 1.962 784 C HN 0.336 nan 8.230 nan 0.000 0.499 785 V N 0.880 120.649 119.914 -0.242 0.000 2.358 785 V HA -0.179 3.770 4.120 -0.286 0.000 0.246 785 V C 2.697 178.662 176.094 -0.214 0.000 1.047 785 V CA 1.662 63.798 62.300 -0.273 0.000 1.035 785 V CB -0.600 31.149 31.823 -0.124 0.000 0.658 785 V HN 0.468 nan 8.190 nan 0.000 0.452 786 R N -0.464 120.034 120.500 -0.003 0.000 2.073 786 R HA -0.095 4.073 4.340 -0.286 0.000 0.234 786 R C 2.238 178.571 176.300 0.055 0.000 1.134 786 R CA 1.651 57.832 56.100 0.134 0.000 0.952 786 R CB -0.560 29.797 30.300 0.096 0.000 0.850 786 R HN 0.469 nan 8.270 nan 0.000 0.433 787 M N -0.385 119.193 119.600 -0.036 0.000 2.175 787 M HA -0.119 4.189 4.480 -0.286 0.000 0.264 787 M C 2.392 178.632 176.300 -0.099 0.000 1.063 787 M CA 1.371 56.636 55.300 -0.059 0.000 1.119 787 M CB -0.300 32.236 32.600 -0.105 0.000 1.377 787 M HN 0.028 nan 8.290 nan 0.000 0.415 788 R N -0.223 120.172 120.500 -0.176 0.000 2.096 788 R HA -0.157 4.012 4.340 -0.286 0.000 0.235 788 R C 1.797 177.984 176.300 -0.188 0.000 1.127 788 R CA 1.780 57.749 56.100 -0.217 0.000 0.968 788 R CB -0.252 29.879 30.300 -0.281 0.000 0.861 788 R HN 0.460 nan 8.270 nan 0.000 0.440 789 H N -0.399 118.639 119.070 -0.052 0.000 2.321 789 H HA -0.156 4.228 4.556 -0.288 0.000 0.300 789 H C 1.921 177.193 175.328 -0.093 0.000 1.087 789 H CA 1.490 57.529 56.048 -0.016 0.000 1.319 789 H CB -0.030 29.784 29.762 0.088 0.000 1.379 789 H HN 0.140 nan 8.280 nan 0.000 0.501 790 L N 0.126 121.387 121.223 0.063 0.000 2.012 790 L HA -0.216 3.953 4.340 -0.286 0.000 0.210 790 L C 2.478 179.286 176.870 -0.104 0.000 1.073 790 L CA 1.939 56.767 54.840 -0.020 0.000 0.748 790 L CB -0.948 41.139 42.059 0.046 0.000 0.891 790 L HN 0.177 nan 8.230 nan 0.000 0.431 791 S N -1.114 114.570 115.700 -0.027 0.000 2.359 791 S HA -0.279 4.020 4.470 -0.286 0.000 0.224 791 S C 1.957 176.464 174.600 -0.154 0.000 1.035 791 S CA 1.743 59.977 58.200 0.055 0.000 1.018 791 S CB -0.318 62.847 63.200 -0.059 0.000 0.876 791 S HN 0.716 nan 8.310 nan 0.000 0.448 792 Q N 0.215 119.758 119.800 -0.429 0.000 2.170 792 Q HA -0.102 4.067 4.340 -0.286 0.000 0.203 792 Q C 2.183 177.457 176.000 -1.209 0.000 0.976 792 Q CA 1.315 56.550 55.803 -0.947 0.000 0.858 792 Q CB -0.218 27.704 28.738 -1.359 0.000 0.907 792 Q HN 0.621 nan 8.270 nan 0.000 0.433 793 E N 0.186 119.950 120.200 -0.726 0.000 2.209 793 E HA -0.166 4.012 4.350 -0.286 0.000 0.196 793 E C 1.677 178.047 176.600 -0.382 0.000 0.993 793 E CA 0.842 57.063 56.400 -0.298 0.000 0.819 793 E CB -0.123 29.485 29.700 -0.153 0.000 0.745 793 E HN 0.360 nan 8.360 nan 0.000 0.477 794 F N 0.697 120.356 119.950 -0.485 0.000 2.216 794 F HA -0.086 4.271 4.527 -0.282 0.000 0.300 794 F C 2.465 177.652 175.800 -1.021 0.000 1.085 794 F CA 1.316 58.923 58.000 -0.654 0.000 1.326 794 F CB -0.682 37.820 39.000 -0.831 0.000 1.027 794 F HN 0.054 nan 8.300 nan 0.000 0.497 795 G N -0.915 107.311 108.800 -0.958 0.000 2.425 795 G HA2 -0.179 3.609 3.960 -0.286 0.000 0.213 795 G HA3 -0.179 3.609 3.960 -0.286 0.000 0.213 795 G C 1.364 176.179 174.900 -0.141 0.000 1.201 795 G CA 0.379 45.118 45.100 -0.601 0.000 0.799 795 G HN 0.236 nan 8.290 nan 0.000 0.534 796 W N 0.867 122.098 121.300 -0.115 0.000 2.313 796 W HA 0.013 4.674 4.660 0.002 0.000 0.293 796 W C 2.192 178.682 176.519 -0.049 0.000 1.216 796 W CA 0.600 57.911 57.345 -0.057 0.000 1.223 796 W CB -0.890 28.538 29.460 -0.053 0.000 1.138 796 W HN 0.164 nan 8.180 nan 0.000 0.535 797 L N -0.586 120.714 121.223 0.128 0.000 2.585 797 L HA 0.101 4.269 4.340 -0.286 0.000 0.226 797 L C 0.762 177.679 176.870 0.079 0.000 1.113 797 L CA 0.178 55.071 54.840 0.087 0.000 0.876 797 L CB -0.593 41.495 42.059 0.048 0.000 1.072 797 L HN -0.101 nan 8.230 nan 0.000 0.468 798 Q N 1.229 121.060 119.800 0.051 0.000 2.452 798 Q HA -0.192 3.977 4.340 -0.286 0.000 0.318 798 Q C -0.388 175.711 176.000 0.165 0.000 1.386 798 Q CA 0.137 56.002 55.803 0.103 0.000 0.872 798 Q CB -1.011 27.800 28.738 0.121 0.000 1.151 798 Q HN 0.256 nan 8.270 nan 0.000 0.417 799 I N 1.540 122.230 120.570 0.201 0.000 2.598 799 I HA -0.001 3.998 4.170 -0.286 0.000 0.284 799 I C 1.646 178.026 176.117 0.438 0.000 1.140 799 I CA 0.855 62.359 61.300 0.340 0.000 1.420 799 I CB 0.100 38.428 38.000 0.548 0.000 1.387 799 I HN 0.274 nan 8.210 nan 0.000 0.553 800 T N 4.610 119.355 114.554 0.318 0.000 2.882 800 T HA 0.287 4.466 4.350 -0.286 0.000 0.287 800 T C -1.786 173.072 174.700 0.264 0.000 1.014 800 T CA -1.566 60.717 62.100 0.305 0.000 1.049 800 T CB 1.298 70.288 68.868 0.202 0.000 1.001 800 T HN 0.308 nan 8.240 nan 0.000 0.525 801 P HA -0.092 nan 4.420 nan 0.000 0.216 801 P C 1.550 178.891 177.300 0.069 0.000 1.150 801 P CA 1.027 64.195 63.100 0.114 0.000 0.837 801 P CB 0.037 31.866 31.700 0.216 0.000 0.786 802 Q N -0.273 119.592 119.800 0.109 0.000 2.084 802 Q HA -0.160 4.009 4.340 -0.286 0.000 0.202 802 Q C 2.044 178.111 176.000 0.112 0.000 0.978 802 Q CA 1.544 57.409 55.803 0.103 0.000 0.844 802 Q CB -0.873 27.934 28.738 0.114 0.000 0.898 802 Q HN 0.415 nan 8.270 nan 0.000 0.426 803 E N -0.407 119.874 120.200 0.134 0.000 2.072 803 E HA -0.167 4.011 4.350 -0.286 0.000 0.191 803 E C 1.649 178.342 176.600 0.154 0.000 0.985 803 E CA 0.859 57.353 56.400 0.157 0.000 0.801 803 E CB -0.249 29.560 29.700 0.181 0.000 0.750 803 E HN 0.306 nan 8.360 nan 0.000 0.452 804 F N 1.841 121.739 119.950 -0.087 0.000 2.069 804 F HA -0.216 4.138 4.527 -0.287 0.000 0.298 804 F C 1.888 177.653 175.800 -0.058 0.000 1.113 804 F CA 1.454 59.317 58.000 -0.228 0.000 1.214 804 F CB -0.349 37.950 39.000 -1.168 0.000 0.978 804 F HN -0.099 nan 8.300 nan 0.000 0.474 805 L N -0.570 120.441 121.223 -0.354 0.000 2.042 805 L HA -0.299 3.869 4.340 -0.286 0.000 0.210 805 L C 2.682 179.515 176.870 -0.062 0.000 1.076 805 L CA 1.475 56.129 54.840 -0.310 0.000 0.749 805 L CB -1.135 40.880 42.059 -0.072 0.000 0.893 805 L HN 0.323 nan 8.230 nan 0.000 0.432 806 C N -0.572 118.779 119.300 0.085 0.000 2.446 806 C HA -0.162 4.127 4.460 -0.286 0.000 0.277 806 C C 2.905 178.023 174.990 0.213 0.000 1.275 806 C CA 0.697 59.871 59.018 0.260 0.000 1.727 806 C CB -0.600 27.311 27.740 0.285 0.000 2.010 806 C HN 0.485 nan 8.230 nan 0.000 0.486 807 M N 0.426 120.097 119.600 0.119 0.000 2.159 807 M HA -0.173 4.136 4.480 -0.286 0.000 0.263 807 M C 2.300 178.539 176.300 -0.102 0.000 1.063 807 M CA 1.600 56.931 55.300 0.051 0.000 1.110 807 M CB -0.489 32.197 32.600 0.144 0.000 1.374 807 M HN 0.381 nan 8.290 nan 0.000 0.411 808 K N 0.531 120.876 120.400 -0.092 0.000 2.097 808 K HA -0.091 4.058 4.320 -0.286 0.000 0.205 808 K C 1.931 178.587 176.600 0.094 0.000 1.050 808 K CA 1.334 57.546 56.287 -0.125 0.000 0.938 808 K CB -0.051 32.254 32.500 -0.325 0.000 0.718 808 K HN 0.250 nan 8.250 nan 0.000 0.442 809 A N 1.151 124.116 122.820 0.242 0.000 1.858 809 A HA -0.160 3.989 4.320 -0.286 0.000 0.216 809 A C 2.037 179.699 177.584 0.130 0.000 1.190 809 A CA 1.428 53.648 52.037 0.305 0.000 0.617 809 A CB -0.765 18.531 19.000 0.493 0.000 0.827 809 A HN 0.370 nan 8.150 nan 0.000 0.443 810 L N -0.762 120.614 121.223 0.255 0.000 2.127 810 L HA -0.120 4.048 4.340 -0.286 0.000 0.211 810 L C 2.150 179.086 176.870 0.109 0.000 1.089 810 L CA 1.715 56.721 54.840 0.276 0.000 0.757 810 L CB -0.650 41.584 42.059 0.293 0.000 0.899 810 L HN 0.359 nan 8.230 nan 0.000 0.434 811 L N -0.986 120.225 121.223 -0.019 0.000 2.191 811 L HA -0.150 4.019 4.340 -0.286 0.000 0.212 811 L C 2.175 179.003 176.870 -0.069 0.000 1.103 811 L CA 1.576 56.358 54.840 -0.097 0.000 0.769 811 L CB -0.814 41.092 42.059 -0.256 0.000 0.908 811 L HN 0.415 nan 8.230 nan 0.000 0.438 812 L N -1.299 119.829 121.223 -0.158 0.000 2.201 812 L HA -0.046 4.123 4.340 -0.286 0.000 0.212 812 L C 0.918 177.561 176.870 -0.378 0.000 1.105 812 L CA 1.526 56.179 54.840 -0.313 0.000 0.775 812 L CB -0.485 41.207 42.059 -0.612 0.000 0.913 812 L HN 0.183 nan 8.230 nan 0.000 0.440 813 F N -0.717 119.283 119.950 0.084 0.000 2.986 813 F HA 0.348 4.703 4.527 -0.286 0.000 0.297 813 F C 1.195 177.120 175.800 0.208 0.000 1.210 813 F CA -0.237 57.853 58.000 0.151 0.000 1.346 813 F CB -0.462 38.402 39.000 -0.227 0.000 1.007 813 F HN -0.057 nan 8.300 nan 0.000 0.512 814 S N 0.938 116.778 115.700 0.234 0.000 2.855 814 S HA 0.407 4.705 4.470 -0.286 0.000 0.249 814 S C -0.092 174.532 174.600 0.040 0.000 1.033 814 S CA -0.199 58.063 58.200 0.103 0.000 1.038 814 S CB 0.258 63.450 63.200 -0.014 0.000 0.960 814 S HN 0.361 nan 8.310 nan 0.000 0.548 815 I N 2.183 122.817 120.570 0.107 0.000 2.667 815 I HA 0.505 4.503 4.170 -0.286 0.000 0.288 815 I C -1.855 174.240 176.117 -0.037 0.000 1.267 815 I CA -0.907 60.395 61.300 0.003 0.000 1.055 815 I CB 1.214 39.228 38.000 0.023 0.000 1.294 815 I HN 0.243 nan 8.210 nan 0.000 0.429 816 I N 4.260 124.727 120.570 -0.172 0.000 3.191 816 I HA 0.736 4.734 4.170 -0.286 0.000 0.313 816 I C -2.895 173.040 176.117 -0.304 0.000 1.193 816 I CA -2.709 58.428 61.300 -0.271 0.000 0.968 816 I CB 1.982 39.742 38.000 -0.399 0.000 1.262 816 I HN 0.203 nan 8.210 nan 0.000 0.456 817 P HA 0.122 nan 4.420 nan 0.000 0.268 817 P C 0.871 178.074 177.300 -0.163 0.000 1.205 817 P CA -0.270 62.694 63.100 -0.227 0.000 0.771 817 P CB 1.057 32.671 31.700 -0.143 0.000 0.858 818 V N 1.848 121.682 119.914 -0.134 0.000 2.407 818 V HA -0.195 3.754 4.120 -0.286 0.000 0.248 818 V C 1.239 177.285 176.094 -0.079 0.000 1.055 818 V CA 1.949 64.193 62.300 -0.093 0.000 1.049 818 V CB -0.864 30.914 31.823 -0.075 0.000 0.662 818 V HN 0.557 nan 8.190 nan 0.000 0.455 819 D N 0.038 120.390 120.400 -0.080 0.000 2.349 819 D HA 0.303 4.771 4.640 -0.286 0.000 0.224 819 D C 1.096 177.351 176.300 -0.074 0.000 1.029 819 D CA 1.097 55.057 54.000 -0.067 0.000 0.879 819 D CB 0.076 40.841 40.800 -0.058 0.000 0.906 819 D HN 0.515 nan 8.370 nan 0.000 0.528 820 G N 0.052 108.795 108.800 -0.095 0.000 2.758 820 G HA2 -0.216 3.573 3.960 -0.286 0.000 0.686 820 G HA3 -0.216 3.573 3.960 -0.286 0.000 0.686 820 G C -0.362 174.472 174.900 -0.111 0.000 1.389 820 G CA -0.745 44.289 45.100 -0.109 0.000 0.845 820 G HN 0.196 nan 8.290 nan 0.000 0.572 821 L N 0.835 121.981 121.223 -0.129 0.000 2.488 821 L HA 0.409 4.577 4.340 -0.286 0.000 0.249 821 L C 2.081 178.892 176.870 -0.100 0.000 1.151 821 L CA -1.144 53.632 54.840 -0.107 0.000 0.806 821 L CB 0.388 42.375 42.059 -0.121 0.000 1.261 821 L HN 0.605 nan 8.230 nan 0.000 0.484 822 K N 0.563 120.886 120.400 -0.128 0.000 2.020 822 K HA -0.177 3.972 4.320 -0.286 0.000 0.212 822 K C 0.490 177.012 176.600 -0.129 0.000 1.050 822 K CA 1.669 57.831 56.287 -0.209 0.000 0.929 822 K CB -0.481 31.710 32.500 -0.515 0.000 0.714 822 K HN 0.510 nan 8.250 nan 0.000 0.443 823 N N 0.703 119.374 118.700 -0.048 0.000 2.682 823 N HA 0.011 4.580 4.740 -0.286 0.000 0.252 823 N C 0.373 175.874 175.510 -0.014 0.000 1.081 823 N CA -0.119 52.901 53.050 -0.051 0.000 0.844 823 N CB 1.076 39.571 38.487 0.013 0.000 1.167 823 N HN -0.137 nan 8.380 nan 0.000 0.523 824 Q N 2.358 122.130 119.800 -0.047 0.000 2.124 824 Q HA -0.086 4.082 4.340 -0.286 0.000 0.202 824 Q C 1.106 177.137 176.000 0.052 0.000 0.977 824 Q CA 1.814 57.626 55.803 0.014 0.000 0.850 824 Q CB 0.209 28.932 28.738 -0.026 0.000 0.901 824 Q HN 0.533 nan 8.270 nan 0.000 0.429 825 K N -0.791 119.552 120.400 -0.095 0.000 2.063 825 K HA -0.159 3.990 4.320 -0.286 0.000 0.208 825 K C 1.826 178.405 176.600 -0.034 0.000 1.048 825 K CA 1.490 57.700 56.287 -0.129 0.000 0.928 825 K CB -0.292 32.037 32.500 -0.286 0.000 0.713 825 K HN 0.204 nan 8.250 nan 0.000 0.442 826 F N 0.007 119.988 119.950 0.052 0.000 2.186 826 F HA -0.108 4.248 4.527 -0.286 0.000 0.299 826 F C 2.140 177.948 175.800 0.013 0.000 1.090 826 F CA 0.471 58.484 58.000 0.022 0.000 1.307 826 F CB -0.854 38.160 39.000 0.023 0.000 1.019 826 F HN -0.027 nan 8.300 nan 0.000 0.489 827 F N 1.451 121.469 119.950 0.114 0.000 2.084 827 F HA -0.194 4.161 4.527 -0.286 0.000 0.296 827 F C 2.160 177.950 175.800 -0.017 0.000 1.111 827 F CA 1.747 59.768 58.000 0.035 0.000 1.224 827 F CB -0.475 38.560 39.000 0.057 0.000 0.991 827 F HN -0.158 nan 8.300 nan 0.000 0.471 828 D N 0.246 120.726 120.400 0.133 0.000 2.149 828 D HA -0.218 4.251 4.640 -0.286 0.000 0.198 828 D C 2.062 178.306 176.300 -0.093 0.000 0.990 828 D CA 1.602 55.611 54.000 0.015 0.000 0.839 828 D CB -0.469 40.379 40.800 0.079 0.000 0.948 828 D HN 0.427 nan 8.370 nan 0.000 0.460 829 E N 0.555 120.727 120.200 -0.047 0.000 2.047 829 E HA -0.136 4.042 4.350 -0.286 0.000 0.191 829 E C 1.978 178.504 176.600 -0.124 0.000 0.987 829 E CA 0.526 56.899 56.400 -0.045 0.000 0.799 829 E CB -0.446 29.278 29.700 0.041 0.000 0.752 829 E HN 0.123 nan 8.360 nan 0.000 0.449 830 L N 1.005 122.104 121.223 -0.208 0.000 2.046 830 L HA -0.068 4.100 4.340 -0.286 0.000 0.208 830 L C 2.563 179.173 176.870 -0.433 0.000 1.077 830 L CA 2.052 56.699 54.840 -0.322 0.000 0.747 830 L CB -0.614 41.153 42.059 -0.487 0.000 0.896 830 L HN 0.143 nan 8.230 nan 0.000 0.432 831 R N -0.776 119.346 120.500 -0.629 0.000 2.081 831 R HA -0.220 3.948 4.340 -0.286 0.000 0.235 831 R C 2.393 178.606 176.300 -0.145 0.000 1.131 831 R CA 2.043 57.855 56.100 -0.480 0.000 0.960 831 R CB -0.422 29.565 30.300 -0.522 0.000 0.856 831 R HN 0.476 nan 8.270 nan 0.000 0.436 832 M N 0.640 120.164 119.600 -0.128 0.000 2.108 832 M HA -0.212 4.096 4.480 -0.286 0.000 0.261 832 M C 1.190 177.461 176.300 -0.050 0.000 1.066 832 M CA 2.144 57.415 55.300 -0.048 0.000 1.107 832 M CB -0.216 32.355 32.600 -0.050 0.000 1.356 832 M HN 0.287 nan 8.290 nan 0.000 0.406 833 N N -1.121 117.524 118.700 -0.092 0.000 2.142 833 N HA -0.171 4.398 4.740 -0.286 0.000 0.186 833 N C 1.331 176.691 175.510 -0.249 0.000 1.023 833 N CA 1.430 54.377 53.050 -0.171 0.000 0.852 833 N CB -0.211 38.156 38.487 -0.200 0.000 0.998 833 N HN 0.374 nan 8.380 nan 0.000 0.424 834 Y N 1.069 121.266 120.300 -0.172 0.000 2.421 834 Y HA 0.016 4.394 4.550 -0.287 0.000 0.292 834 Y C 1.905 177.810 175.900 0.008 0.000 1.136 834 Y CA 0.597 58.653 58.100 -0.074 0.000 1.255 834 Y CB -0.072 38.437 38.460 0.081 0.000 0.991 834 Y HN 0.113 nan 8.280 nan 0.000 0.552 835 I N -0.405 120.258 120.570 0.154 0.000 2.286 835 I HA -0.264 3.735 4.170 -0.286 0.000 0.245 835 I C 2.084 178.263 176.117 0.103 0.000 1.104 835 I CA 1.232 62.666 61.300 0.224 0.000 1.397 835 I CB -0.263 37.903 38.000 0.277 0.000 1.072 835 I HN 0.101 nan 8.210 nan 0.000 0.417 836 K N 0.453 120.839 120.400 -0.024 0.000 2.097 836 K HA -0.169 3.980 4.320 -0.286 0.000 0.206 836 K C 2.011 178.525 176.600 -0.143 0.000 1.049 836 K CA 1.042 57.273 56.287 -0.093 0.000 0.933 836 K CB -0.040 32.380 32.500 -0.134 0.000 0.717 836 K HN 0.205 nan 8.250 nan 0.000 0.442 837 E N 0.989 121.029 120.200 -0.266 0.000 2.072 837 E HA -0.169 4.010 4.350 -0.286 0.000 0.191 837 E C 1.997 178.543 176.600 -0.090 0.000 0.985 837 E CA 0.745 56.915 56.400 -0.383 0.000 0.801 837 E CB -0.271 28.807 29.700 -1.036 0.000 0.750 837 E HN 0.141 nan 8.360 nan 0.000 0.452 838 L N 1.709 122.955 121.223 0.039 0.000 2.083 838 L HA -0.169 4.000 4.340 -0.286 0.000 0.209 838 L C 1.795 178.758 176.870 0.154 0.000 1.083 838 L CA 1.903 56.833 54.840 0.151 0.000 0.752 838 L CB -0.563 41.623 42.059 0.211 0.000 0.899 838 L HN -0.049 nan 8.230 nan 0.000 0.433 839 D N -0.568 119.899 120.400 0.112 0.000 2.097 839 D HA -0.187 4.281 4.640 -0.286 0.000 0.195 839 D C 2.293 178.605 176.300 0.020 0.000 0.989 839 D CA 1.382 55.408 54.000 0.044 0.000 0.827 839 D CB 0.037 40.788 40.800 -0.083 0.000 0.966 839 D HN 0.317 nan 8.370 nan 0.000 0.456 840 R N -0.037 120.459 120.500 -0.008 0.000 2.081 840 R HA -0.042 4.127 4.340 -0.286 0.000 0.235 840 R C 2.541 178.864 176.300 0.038 0.000 1.131 840 R CA 0.928 57.025 56.100 -0.004 0.000 0.960 840 R CB -0.286 29.995 30.300 -0.031 0.000 0.856 840 R HN 0.327 nan 8.270 nan 0.000 0.436 841 I N 0.705 121.315 120.570 0.067 0.000 2.361 841 I HA -0.260 3.738 4.170 -0.286 0.000 0.251 841 I C 2.254 178.430 176.117 0.097 0.000 1.133 841 I CA 1.379 62.736 61.300 0.096 0.000 1.413 841 I CB -0.259 37.820 38.000 0.131 0.000 1.073 841 I HN 0.181 nan 8.210 nan 0.000 0.424 842 I N 0.491 121.124 120.570 0.105 0.000 2.286 842 I HA -0.137 3.861 4.170 -0.286 0.000 0.245 842 I C 1.709 177.874 176.117 0.080 0.000 1.104 842 I CA 0.353 61.720 61.300 0.112 0.000 1.397 842 I CB -0.253 37.840 38.000 0.155 0.000 1.072 842 I HN 0.115 nan 8.210 nan 0.000 0.417 851 S N -0.419 115.302 115.700 0.034 0.000 2.414 851 S HA -0.008 4.291 4.470 -0.286 0.000 0.227 851 S C 2.110 176.752 174.600 0.069 0.000 1.022 851 S CA 0.990 59.219 58.200 0.048 0.000 0.958 851 S CB -0.830 62.397 63.200 0.045 0.000 0.797 851 S HN 0.607 nan 8.310 nan 0.000 0.493 852 C N 1.717 121.055 119.300 0.062 0.000 2.413 852 C HA -0.042 4.246 4.460 -0.286 0.000 0.277 852 C C 3.333 178.397 174.990 0.123 0.000 1.228 852 C CA 1.320 60.385 59.018 0.079 0.000 1.731 852 C CB -1.539 26.224 27.740 0.038 0.000 2.042 852 C HN 0.729 nan 8.230 nan 0.000 0.468 853 S N -0.205 115.551 115.700 0.094 0.000 2.370 853 S HA -0.215 4.084 4.470 -0.286 0.000 0.226 853 S C 2.171 176.889 174.600 0.197 0.000 1.033 853 S CA 1.652 59.932 58.200 0.133 0.000 1.011 853 S CB -0.424 62.817 63.200 0.068 0.000 0.852 853 S HN 0.641 nan 8.310 nan 0.000 0.457 854 R N 0.003 120.582 120.500 0.133 0.000 2.075 854 R HA -0.014 4.155 4.340 -0.286 0.000 0.232 854 R C 2.526 178.943 176.300 0.195 0.000 1.126 854 R CA 1.338 57.520 56.100 0.136 0.000 0.963 854 R CB -0.232 30.110 30.300 0.071 0.000 0.858 854 R HN 0.229 nan 8.270 nan 0.000 0.435 855 R N 0.068 120.668 120.500 0.166 0.000 2.066 855 R HA -0.130 4.038 4.340 -0.286 0.000 0.232 855 R C 1.913 178.306 176.300 0.156 0.000 1.131 855 R CA 1.664 57.852 56.100 0.148 0.000 0.955 855 R CB -0.986 29.394 30.300 0.134 0.000 0.851 855 R HN 0.269 nan 8.270 nan 0.000 0.432 856 F N -0.120 119.868 119.950 0.064 0.000 2.171 856 F HA -0.190 4.167 4.527 -0.283 0.000 0.300 856 F C 1.871 177.691 175.800 0.032 0.000 1.090 856 F CA 1.599 59.611 58.000 0.020 0.000 1.293 856 F CB -0.544 38.463 39.000 0.011 0.000 1.013 856 F HN 0.177 nan 8.300 nan 0.000 0.486 857 Y N 1.587 121.919 120.300 0.054 0.000 2.133 857 Y HA -0.266 4.108 4.550 -0.292 0.000 0.287 857 Y C 2.643 178.484 175.900 -0.098 0.000 1.134 857 Y CA 2.299 60.408 58.100 0.015 0.000 1.133 857 Y CB -0.817 37.689 38.460 0.077 0.000 0.987 857 Y HN 0.358 nan 8.280 nan 0.000 0.502 858 Q N -0.428 119.374 119.800 0.003 0.000 2.230 858 Q HA -0.116 4.053 4.340 -0.286 0.000 0.202 858 Q C 2.014 177.914 176.000 -0.167 0.000 0.963 858 Q CA 1.663 57.405 55.803 -0.102 0.000 0.866 858 Q CB -0.472 28.295 28.738 0.048 0.000 0.931 858 Q HN 0.514 nan 8.270 nan 0.000 0.452 859 L N 1.571 122.687 121.223 -0.179 0.000 2.095 859 L HA -0.083 4.085 4.340 -0.286 0.000 0.204 859 L C 2.720 179.412 176.870 -0.297 0.000 1.080 859 L CA 1.704 56.435 54.840 -0.180 0.000 0.759 859 L CB -0.824 41.154 42.059 -0.135 0.000 0.914 859 L HN 0.433 nan 8.230 nan 0.000 0.439 860 T N -3.239 110.990 114.554 -0.542 0.000 2.867 860 T HA -0.131 4.048 4.350 -0.286 0.000 0.268 860 T C 1.927 176.510 174.700 -0.195 0.000 1.057 860 T CA 0.584 62.318 62.100 -0.610 0.000 1.136 860 T CB -0.100 68.084 68.868 -1.141 0.000 0.874 860 T HN 0.073 nan 8.240 nan 0.000 0.466 861 K N 0.718 120.944 120.400 -0.292 0.000 2.057 861 K HA 0.108 4.256 4.320 -0.286 0.000 0.206 861 K C 2.242 178.768 176.600 -0.123 0.000 1.050 861 K CA 0.780 56.894 56.287 -0.289 0.000 0.935 861 K CB -0.763 31.424 32.500 -0.522 0.000 0.715 861 K HN 0.333 nan 8.250 nan 0.000 0.439 862 L N 1.477 122.628 121.223 -0.120 0.000 2.017 862 L HA -0.124 4.044 4.340 -0.286 0.000 0.208 862 L C 2.162 179.025 176.870 -0.011 0.000 1.073 862 L CA 1.410 56.215 54.840 -0.058 0.000 0.745 862 L CB -0.546 41.475 42.059 -0.064 0.000 0.894 862 L HN 0.077 nan 8.230 nan 0.000 0.432 863 L N -0.624 120.578 121.223 -0.034 0.000 2.042 863 L HA -0.249 3.920 4.340 -0.286 0.000 0.210 863 L C 2.245 179.132 176.870 0.028 0.000 1.076 863 L CA 1.457 56.267 54.840 -0.049 0.000 0.749 863 L CB -0.730 41.327 42.059 -0.004 0.000 0.893 863 L HN 0.320 nan 8.230 nan 0.000 0.432 864 D N -0.677 119.796 120.400 0.122 0.000 2.117 864 D HA -0.162 4.306 4.640 -0.286 0.000 0.197 864 D C 2.364 178.780 176.300 0.194 0.000 0.987 864 D CA 1.623 55.757 54.000 0.223 0.000 0.829 864 D CB -0.120 40.889 40.800 0.348 0.000 0.961 864 D HN 0.320 nan 8.370 nan 0.000 0.460 865 S N -0.152 115.615 115.700 0.112 0.000 2.469 865 S HA -0.103 4.196 4.470 -0.286 0.000 0.238 865 S C 2.073 176.729 174.600 0.094 0.000 0.998 865 S CA 0.674 58.932 58.200 0.096 0.000 0.957 865 S CB -0.406 62.823 63.200 0.049 0.000 0.764 865 S HN 0.076 nan 8.310 nan 0.000 0.514 866 V N 1.651 121.607 119.914 0.071 0.000 2.427 866 V HA -0.134 3.814 4.120 -0.286 0.000 0.248 866 V C 2.977 179.097 176.094 0.043 0.000 1.051 866 V CA 1.645 63.982 62.300 0.061 0.000 1.048 866 V CB -0.811 31.023 31.823 0.019 0.000 0.666 866 V HN 0.450 nan 8.190 nan 0.000 0.456 867 Q N -0.224 119.598 119.800 0.036 0.000 2.014 867 Q HA -0.187 3.982 4.340 -0.286 0.000 0.207 867 Q C 0.428 176.493 176.000 0.109 0.000 0.993 867 Q CA 2.253 58.074 55.803 0.030 0.000 0.850 867 Q CB -2.221 26.451 28.738 -0.111 0.000 0.916 867 Q HN 0.495 nan 8.270 nan 0.000 0.417 868 P HA -0.122 nan 4.420 nan 0.000 0.216 868 P C 1.455 178.810 177.300 0.091 0.000 1.150 868 P CA 1.120 64.306 63.100 0.143 0.000 0.843 868 P CB -0.179 31.600 31.700 0.132 0.000 0.787 869 I N -0.768 119.843 120.570 0.068 0.000 2.202 869 I HA -0.217 3.781 4.170 -0.286 0.000 0.242 869 I C 2.346 178.452 176.117 -0.018 0.000 1.091 869 I CA 1.457 62.778 61.300 0.034 0.000 1.368 869 I CB -1.015 37.005 38.000 0.034 0.000 1.058 869 I HN -0.091 nan 8.210 nan 0.000 0.410 870 A N 0.889 123.679 122.820 -0.049 0.000 1.940 870 A HA -0.255 3.893 4.320 -0.286 0.000 0.219 870 A C 2.452 179.898 177.584 -0.231 0.000 1.176 870 A CA 1.837 53.751 52.037 -0.204 0.000 0.631 870 A CB -0.700 18.205 19.000 -0.159 0.000 0.814 870 A HN 0.366 nan 8.150 nan 0.000 0.446 871 R N -0.209 120.311 120.500 0.033 0.000 2.075 871 R HA -0.132 4.037 4.340 -0.286 0.000 0.232 871 R C 2.003 178.391 176.300 0.147 0.000 1.126 871 R CA 1.633 57.838 56.100 0.174 0.000 0.963 871 R CB -0.247 30.156 30.300 0.171 0.000 0.858 871 R HN 0.684 nan 8.270 nan 0.000 0.435 872 E N 0.302 120.561 120.200 0.099 0.000 2.110 872 E HA -0.192 3.987 4.350 -0.286 0.000 0.193 872 E C 2.039 178.731 176.600 0.153 0.000 0.988 872 E CA 1.271 57.746 56.400 0.125 0.000 0.804 872 E CB -0.045 29.711 29.700 0.093 0.000 0.745 872 E HN 0.374 nan 8.360 nan 0.000 0.458 873 L N -0.163 121.093 121.223 0.055 0.000 2.109 873 L HA -0.151 4.017 4.340 -0.286 0.000 0.207 873 L C 2.239 179.219 176.870 0.184 0.000 1.086 873 L CA 1.133 56.010 54.840 0.061 0.000 0.760 873 L CB -0.472 41.526 42.059 -0.102 0.000 0.910 873 L HN 0.202 nan 8.230 nan 0.000 0.437 874 H N -1.131 118.043 119.070 0.173 0.000 2.321 874 H HA -0.228 4.158 4.556 -0.284 0.000 0.300 874 H C 2.369 177.844 175.328 0.246 0.000 1.087 874 H CA 1.312 57.480 56.048 0.199 0.000 1.319 874 H CB 0.221 30.068 29.762 0.142 0.000 1.379 874 H HN 0.197 nan 8.280 nan 0.000 0.501 875 Q N 0.378 120.386 119.800 0.347 0.000 2.084 875 Q HA -0.154 4.014 4.340 -0.286 0.000 0.202 875 Q C 1.989 178.198 176.000 0.347 0.000 0.978 875 Q CA 1.520 57.504 55.803 0.301 0.000 0.844 875 Q CB -0.409 28.466 28.738 0.228 0.000 0.898 875 Q HN 0.465 nan 8.270 nan 0.000 0.426 876 F N -0.158 119.914 119.950 0.204 0.000 2.113 876 F HA -0.145 4.213 4.527 -0.283 0.000 0.297 876 F C 2.327 178.257 175.800 0.217 0.000 1.103 876 F CA 1.980 60.091 58.000 0.184 0.000 1.248 876 F CB -0.807 38.274 39.000 0.136 0.000 0.999 876 F HN 0.121 nan 8.300 nan 0.000 0.475 877 T N -0.268 114.580 114.554 0.490 0.000 2.867 877 T HA -0.219 3.959 4.350 -0.286 0.000 0.268 877 T C 1.830 176.708 174.700 0.296 0.000 1.057 877 T CA 1.513 63.878 62.100 0.443 0.000 1.136 877 T CB -0.708 68.452 68.868 0.486 0.000 0.874 877 T HN 0.340 nan 8.240 nan 0.000 0.466 878 F N 2.158 122.203 119.950 0.158 0.000 2.075 878 F HA -0.065 4.290 4.527 -0.286 0.000 0.297 878 F C 2.011 177.796 175.800 -0.025 0.000 1.113 878 F CA 1.793 59.828 58.000 0.059 0.000 1.218 878 F CB -0.478 38.567 39.000 0.076 0.000 0.984 878 F HN 0.125 nan 8.300 nan 0.000 0.472 879 D N 0.530 120.906 120.400 -0.041 0.000 2.149 879 D HA -0.185 4.283 4.640 -0.286 0.000 0.198 879 D C 2.268 178.400 176.300 -0.279 0.000 0.990 879 D CA 1.338 55.219 54.000 -0.198 0.000 0.839 879 D CB -0.670 40.075 40.800 -0.091 0.000 0.948 879 D HN 0.314 nan 8.370 nan 0.000 0.460 880 L N 0.655 121.743 121.223 -0.225 0.000 2.017 880 L HA -0.114 4.055 4.340 -0.286 0.000 0.208 880 L C 2.160 178.943 176.870 -0.145 0.000 1.073 880 L CA 1.247 56.029 54.840 -0.095 0.000 0.745 880 L CB -0.789 41.330 42.059 0.099 0.000 0.894 880 L HN 0.010 nan 8.230 nan 0.000 0.432 881 L N -0.656 120.297 121.223 -0.450 0.000 2.042 881 L HA -0.201 3.967 4.340 -0.286 0.000 0.210 881 L C 2.333 178.875 176.870 -0.546 0.000 1.076 881 L CA 1.718 55.978 54.840 -0.966 0.000 0.749 881 L CB -0.631 40.819 42.059 -1.015 0.000 0.893 881 L HN 0.240 nan 8.230 nan 0.000 0.432 882 I N 0.462 120.723 120.570 -0.516 0.000 2.361 882 I HA -0.252 3.746 4.170 -0.286 0.000 0.251 882 I C 2.005 177.979 176.117 -0.238 0.000 1.133 882 I CA 1.723 62.808 61.300 -0.358 0.000 1.413 882 I CB -1.241 36.500 38.000 -0.432 0.000 1.073 882 I HN 0.556 nan 8.210 nan 0.000 0.424 883 K N 0.439 120.647 120.400 -0.319 0.000 2.455 883 K HA 0.174 4.323 4.320 -0.286 0.000 0.206 883 K C 1.501 177.826 176.600 -0.460 0.000 1.027 883 K CA 0.369 56.383 56.287 -0.455 0.000 1.113 883 K CB 0.058 32.410 32.500 -0.246 0.000 0.850 883 K HN 0.118 nan 8.250 nan 0.000 0.503 884 S N 1.472 116.996 115.700 -0.293 0.000 2.400 884 S HA -0.247 4.052 4.470 -0.286 0.000 0.232 884 S C 1.861 176.423 174.600 -0.064 0.000 1.025 884 S CA 1.398 59.569 58.200 -0.047 0.000 0.993 884 S CB -0.850 62.431 63.200 0.136 0.000 0.808 884 S HN 0.784 nan 8.310 nan 0.000 0.478 885 H N 0.412 119.498 119.070 0.027 0.000 2.462 885 H HA 0.278 4.663 4.556 -0.285 0.000 0.292 885 H C 1.888 177.236 175.328 0.033 0.000 1.049 885 H CA 1.165 57.229 56.048 0.026 0.000 1.334 885 H CB -0.508 29.254 29.762 0.001 0.000 1.404 885 H HN 0.373 nan 8.280 nan 0.000 0.544 886 M N 0.863 120.315 119.600 -0.246 0.000 2.388 886 M HA 0.034 4.342 4.480 -0.286 0.000 0.265 886 M C 1.276 177.572 176.300 -0.006 0.000 1.088 886 M CA 0.790 56.053 55.300 -0.061 0.000 1.134 886 M CB 0.658 33.186 32.600 -0.120 0.000 1.384 886 M HN 0.408 nan 8.290 nan 0.000 0.447 887 V N -4.539 115.380 119.914 0.009 0.000 3.578 887 V HA 0.290 4.239 4.120 -0.286 0.000 0.290 887 V C 0.496 176.666 176.094 0.127 0.000 1.376 887 V CA -0.221 62.155 62.300 0.127 0.000 1.083 887 V CB -0.285 31.720 31.823 0.302 0.000 0.911 887 V HN 0.410 nan 8.190 nan 0.000 0.433 888 S N -0.564 115.182 115.700 0.076 0.000 3.749 888 S HA -0.122 4.176 4.470 -0.286 0.000 0.348 888 S C 0.036 174.655 174.600 0.031 0.000 1.045 888 S CA 0.698 58.935 58.200 0.062 0.000 1.051 888 S CB -1.945 61.292 63.200 0.061 0.000 0.898 888 S HN 0.771 nan 8.310 nan 0.000 0.472 889 V N 2.238 122.173 119.914 0.036 0.000 2.334 889 V HA 0.313 4.261 4.120 -0.286 0.000 0.281 889 V C 0.254 176.389 176.094 0.069 0.000 1.016 889 V CA -0.873 61.409 62.300 -0.029 0.000 0.832 889 V CB 1.570 33.343 31.823 -0.084 0.000 0.999 889 V HN 0.372 nan 8.190 nan 0.000 0.439 890 D N 4.237 124.632 120.400 -0.007 0.000 2.302 890 D HA 0.385 4.854 4.640 -0.286 0.000 0.248 890 D C -0.811 175.476 176.300 -0.022 0.000 1.094 890 D CA 0.157 54.193 54.000 0.059 0.000 0.897 890 D CB 1.785 42.598 40.800 0.021 0.000 1.200 890 D HN 0.267 nan 8.370 nan 0.000 0.429 891 F N 1.615 121.569 119.950 0.006 0.000 2.427 891 F HA 0.288 4.643 4.527 -0.286 0.000 0.348 891 F C -1.837 173.973 175.800 0.016 0.000 1.125 891 F CA -1.927 56.084 58.000 0.018 0.000 0.989 891 F CB 1.500 40.514 39.000 0.022 0.000 1.165 891 F HN -0.008 nan 8.300 nan 0.000 0.442 892 P HA 0.027 nan 4.420 nan 0.000 0.270 892 P C 1.012 178.364 177.300 0.087 0.000 1.227 892 P CA -0.088 63.060 63.100 0.081 0.000 0.788 892 P CB 0.790 32.516 31.700 0.043 0.000 0.926 893 E N 0.925 121.152 120.200 0.045 0.000 2.037 893 E HA -0.279 3.900 4.350 -0.286 0.000 0.214 893 E C 1.560 178.161 176.600 0.002 0.000 1.041 893 E CA 1.928 58.342 56.400 0.024 0.000 0.872 893 E CB -0.299 29.404 29.700 0.005 0.000 0.785 893 E HN 0.368 nan 8.360 nan 0.000 0.476 894 M N -0.415 119.167 119.600 -0.030 0.000 2.202 894 M HA -0.201 4.107 4.480 -0.286 0.000 0.262 894 M C 2.439 178.665 176.300 -0.125 0.000 1.063 894 M CA 1.348 56.598 55.300 -0.083 0.000 1.097 894 M CB -0.196 32.335 32.600 -0.115 0.000 1.382 894 M HN 0.308 nan 8.290 nan 0.000 0.413 895 M N -0.466 119.090 119.600 -0.073 0.000 2.193 895 M HA -0.075 4.234 4.480 -0.286 0.000 0.265 895 M C 2.473 178.822 176.300 0.083 0.000 1.071 895 M CA 1.418 56.688 55.300 -0.050 0.000 1.140 895 M CB -0.360 32.316 32.600 0.128 0.000 1.369 895 M HN 0.353 nan 8.290 nan 0.000 0.423 896 A N -0.041 122.852 122.820 0.122 0.000 1.978 896 A HA -0.217 3.932 4.320 -0.286 0.000 0.220 896 A C 1.869 179.462 177.584 0.015 0.000 1.170 896 A CA 2.102 54.182 52.037 0.071 0.000 0.636 896 A CB -0.592 18.445 19.000 0.062 0.000 0.810 896 A HN 0.457 nan 8.150 nan 0.000 0.448 897 E N 0.288 120.487 120.200 -0.002 0.000 2.028 897 E HA -0.091 4.088 4.350 -0.286 0.000 0.190 897 E C 1.761 178.353 176.600 -0.013 0.000 0.984 897 E CA 1.348 57.738 56.400 -0.016 0.000 0.800 897 E CB -0.356 29.323 29.700 -0.036 0.000 0.758 897 E HN 0.606 nan 8.360 nan 0.000 0.448 898 I N 0.417 120.957 120.570 -0.051 0.000 2.226 898 I HA -0.250 3.749 4.170 -0.286 0.000 0.245 898 I C 2.226 178.390 176.117 0.078 0.000 1.100 898 I CA 1.071 62.344 61.300 -0.044 0.000 1.374 898 I CB -0.270 37.606 38.000 -0.206 0.000 1.057 898 I HN 0.182 nan 8.210 nan 0.000 0.413 899 I N 0.455 121.105 120.570 0.133 0.000 2.493 899 I HA -0.219 3.780 4.170 -0.286 0.000 0.254 899 I C 2.443 178.690 176.117 0.217 0.000 1.160 899 I CA 1.488 62.929 61.300 0.234 0.000 1.445 899 I CB -0.245 37.910 38.000 0.259 0.000 1.086 899 I HN 0.299 nan 8.210 nan 0.000 0.433 900 S N -1.013 114.761 115.700 0.124 0.000 2.524 900 S HA 0.116 4.415 4.470 -0.286 0.000 0.216 900 S C 1.479 176.142 174.600 0.104 0.000 0.987 900 S CA -0.012 58.266 58.200 0.130 0.000 0.909 900 S CB 0.310 63.538 63.200 0.047 0.000 0.781 900 S HN 0.196 nan 8.310 nan 0.000 0.521 901 V N 0.668 120.627 119.914 0.075 0.000 2.996 901 V HA 0.138 4.087 4.120 -0.286 0.000 0.235 901 V C 2.366 178.501 176.094 0.067 0.000 1.205 901 V CA 0.437 62.769 62.300 0.054 0.000 1.225 901 V CB 0.035 31.873 31.823 0.025 0.000 0.995 901 V HN 0.302 nan 8.190 nan 0.000 0.484 902 Q N -0.047 119.802 119.800 0.082 0.000 2.226 902 Q HA 0.088 4.257 4.340 -0.286 0.000 0.199 902 Q C 2.321 178.406 176.000 0.141 0.000 0.945 902 Q CA 1.073 56.966 55.803 0.150 0.000 0.861 902 Q CB -0.405 28.395 28.738 0.105 0.000 0.953 902 Q HN 0.480 nan 8.270 nan 0.000 0.490 903 V N 2.275 122.249 119.914 0.100 0.000 2.332 903 V HA -0.181 3.767 4.120 -0.286 0.000 0.248 903 V C -0.734 175.300 176.094 -0.100 0.000 1.055 903 V CA 1.961 64.261 62.300 0.000 0.000 1.038 903 V CB -1.761 30.140 31.823 0.130 0.000 0.651 903 V HN 0.206 nan 8.190 nan 0.000 0.450 904 P HA -0.121 nan 4.420 nan 0.000 0.222 904 P C 1.479 178.685 177.300 -0.155 0.000 1.147 904 P CA 1.209 64.170 63.100 -0.233 0.000 0.790 904 P CB -0.067 31.538 31.700 -0.158 0.000 0.780 905 K N -0.792 119.558 120.400 -0.083 0.000 2.211 905 K HA -0.030 4.119 4.320 -0.286 0.000 0.203 905 K C 1.913 178.425 176.600 -0.146 0.000 1.050 905 K CA 1.016 57.251 56.287 -0.086 0.000 0.945 905 K CB -0.369 32.113 32.500 -0.029 0.000 0.732 905 K HN 0.221 nan 8.250 nan 0.000 0.451 906 I N 0.830 121.296 120.570 -0.172 0.000 2.277 906 I HA -0.221 3.778 4.170 -0.286 0.000 0.243 906 I C 2.083 178.114 176.117 -0.143 0.000 1.094 906 I CA 0.926 62.108 61.300 -0.196 0.000 1.393 906 I CB -0.198 37.641 38.000 -0.270 0.000 1.078 906 I HN 0.068 nan 8.210 nan 0.000 0.417 907 L N 0.610 121.735 121.223 -0.163 0.000 2.083 907 L HA -0.170 3.998 4.340 -0.286 0.000 0.209 907 L C 2.514 179.310 176.870 -0.124 0.000 1.083 907 L CA 1.632 56.385 54.840 -0.145 0.000 0.752 907 L CB -0.677 41.229 42.059 -0.256 0.000 0.899 907 L HN 0.354 nan 8.230 nan 0.000 0.433 908 S N -0.741 114.878 115.700 -0.136 0.000 2.603 908 S HA 0.162 4.460 4.470 -0.286 0.000 0.220 908 S C 1.493 176.048 174.600 -0.076 0.000 0.967 908 S CA 0.325 58.465 58.200 -0.099 0.000 0.920 908 S CB 0.263 63.405 63.200 -0.097 0.000 0.773 908 S HN 0.574 nan 8.310 nan 0.000 0.529 909 G N 1.527 110.279 108.800 -0.080 0.000 2.159 909 G HA2 -0.282 3.507 3.960 -0.286 0.000 0.256 909 G HA3 -0.282 3.507 3.960 -0.286 0.000 0.256 909 G C 0.805 175.654 174.900 -0.084 0.000 0.977 909 G CA 0.477 45.536 45.100 -0.068 0.000 0.652 909 G HN 0.524 nan 8.290 nan 0.000 0.531 910 K N -0.790 119.547 120.400 -0.104 0.000 2.167 910 K HA 0.242 4.390 4.320 -0.286 0.000 0.203 910 K C 0.775 177.273 176.600 -0.169 0.000 1.052 910 K CA 1.134 57.353 56.287 -0.113 0.000 0.956 910 K CB 0.399 32.839 32.500 -0.100 0.000 0.735 910 K HN 0.314 nan 8.250 nan 0.000 0.451 911 V N 2.363 122.138 119.914 -0.231 0.000 2.409 911 V HA 0.232 4.181 4.120 -0.286 0.000 0.291 911 V C -0.556 175.389 176.094 -0.249 0.000 1.020 911 V CA -0.752 61.333 62.300 -0.357 0.000 0.848 911 V CB 1.597 33.009 31.823 -0.686 0.000 0.990 911 V HN 0.078 nan 8.190 nan 0.000 0.430 912 K N 5.932 126.212 120.400 -0.199 0.000 2.375 912 K HA 0.580 4.729 4.320 -0.286 0.000 0.249 912 K C -2.775 173.756 176.600 -0.115 0.000 0.942 912 K CA -1.854 54.366 56.287 -0.112 0.000 0.806 912 K CB 2.905 35.375 32.500 -0.050 0.000 1.227 912 K HN 0.366 nan 8.250 nan 0.000 0.430 913 P HA 0.174 nan 4.420 nan 0.000 0.274 913 P C -0.604 176.555 177.300 -0.235 0.000 1.237 913 P CA -0.131 62.836 63.100 -0.221 0.000 0.793 913 P CB 0.720 32.187 31.700 -0.388 0.000 0.977 914 I N 2.185 122.612 120.570 -0.239 0.000 2.307 914 I HA 0.226 4.225 4.170 -0.286 0.000 0.289 914 I C 0.095 176.049 176.117 -0.271 0.000 1.021 914 I CA -0.721 60.477 61.300 -0.169 0.000 1.224 914 I CB 0.138 38.078 38.000 -0.101 0.000 1.376 914 I HN 0.253 nan 8.210 nan 0.000 0.470 915 Y N 4.798 125.054 120.300 -0.073 0.000 2.335 915 Y HA 0.228 4.605 4.550 -0.287 0.000 0.323 915 Y C 0.722 176.563 175.900 -0.098 0.000 1.224 915 Y CA -0.099 57.980 58.100 -0.034 0.000 1.241 915 Y CB 0.877 39.358 38.460 0.034 0.000 1.235 915 Y HN 0.418 nan 8.280 nan 0.000 0.492 916 F N -0.320 119.721 119.950 0.151 0.000 2.179 916 F HA -0.013 4.343 4.527 -0.285 0.000 0.292 916 F C 0.623 176.316 175.800 -0.177 0.000 1.089 916 F CA 0.929 58.897 58.000 -0.055 0.000 1.295 916 F CB -0.067 38.834 39.000 -0.164 0.000 1.041 916 F HN 0.496 nan 8.300 nan 0.000 0.487 917 H N -1.922 117.314 119.070 0.277 0.000 2.573 917 H HA 0.365 4.753 4.556 -0.281 0.000 0.351 917 H C -0.005 175.369 175.328 0.076 0.000 1.163 917 H CA -1.162 54.978 56.048 0.154 0.000 1.205 917 H CB 0.589 30.407 29.762 0.092 0.000 1.605 917 H HN -0.256 nan 8.280 nan 0.000 0.525 918 T N 3.252 117.900 114.554 0.157 0.000 2.928 918 T HA 0.046 4.224 4.350 -0.286 0.000 0.305 918 T C 0.401 175.070 174.700 -0.051 0.000 1.035 918 T CA -0.534 61.585 62.100 0.031 0.000 1.145 918 T CB 0.360 69.251 68.868 0.038 0.000 0.963 918 T HN 0.361 nan 8.240 nan 0.000 0.545 919 Q N 0.000 119.685 119.800 -0.192 0.000 2.315 919 Q HA 0.000 4.169 4.340 -0.286 0.000 0.214 919 Q CA 0.000 55.657 55.803 -0.243 0.000 1.022 919 Q CB 0.000 28.438 28.738 -0.500 0.000 1.108 919 Q HN 0.000 nan 8.270 nan 0.000 0.481