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 2ax6_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 IIAXXXXXPT SCSRRFYQLT KLLDSVQPIA DATA SEQUENCE RELHQFAFDL LIKSHMVSVD FPEMMAEIIS VQVPKILSGK VKPIYFH 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 0.000 177.340 177.300 0.067 0.000 1.155 671 P CA 0.000 63.136 63.100 0.061 0.000 0.800 671 P CB 0.000 31.734 31.700 0.056 0.000 0.726 672 I N -0.067 120.544 120.570 0.070 0.000 2.091 672 I HA -0.243 3.727 4.170 -0.334 0.000 0.239 672 I C 2.040 178.214 176.117 0.095 0.000 1.061 672 I CA 1.583 62.924 61.300 0.069 0.000 1.317 672 I CB -0.867 37.171 38.000 0.063 0.000 1.031 672 I HN 0.260 nan 8.210 nan 0.000 0.401 673 F N 1.574 121.511 119.950 -0.022 0.000 2.069 673 F HA -0.213 4.113 4.527 -0.335 0.000 0.298 673 F C 2.459 178.261 175.800 0.004 0.000 1.113 673 F CA 1.677 59.659 58.000 -0.030 0.000 1.214 673 F CB -0.516 38.446 39.000 -0.065 0.000 0.978 673 F HN -0.085 nan 8.300 nan 0.000 0.474 674 L N 0.073 121.303 121.223 0.012 0.000 2.141 674 L HA -0.228 3.912 4.340 -0.334 0.000 0.209 674 L C 2.200 179.023 176.870 -0.077 0.000 1.094 674 L CA 0.883 55.677 54.840 -0.076 0.000 0.763 674 L CB -0.782 41.313 42.059 0.061 0.000 0.908 674 L HN 0.182 nan 8.230 nan 0.000 0.437 675 N N -0.224 118.457 118.700 -0.032 0.000 2.084 675 N HA -0.154 4.386 4.740 -0.334 0.000 0.190 675 N C 1.873 177.355 175.510 -0.047 0.000 1.030 675 N CA 1.315 54.353 53.050 -0.020 0.000 0.849 675 N CB -0.442 38.046 38.487 0.001 0.000 1.012 675 N HN 0.104 nan 8.380 nan 0.000 0.423 676 V N 1.859 121.720 119.914 -0.088 0.000 2.295 676 V HA -0.160 3.760 4.120 -0.334 0.000 0.246 676 V C 2.437 178.458 176.094 -0.120 0.000 1.049 676 V CA 1.154 63.394 62.300 -0.100 0.000 1.024 676 V CB -0.565 31.186 31.823 -0.119 0.000 0.648 676 V HN 0.251 nan 8.190 nan 0.000 0.447 677 L N -0.135 120.953 121.223 -0.225 0.000 2.079 677 L HA -0.226 3.913 4.340 -0.334 0.000 0.210 677 L C 2.606 179.471 176.870 -0.008 0.000 1.081 677 L CA 2.135 56.890 54.840 -0.142 0.000 0.752 677 L CB -0.607 41.300 42.059 -0.253 0.000 0.896 677 L HN 0.474 nan 8.230 nan 0.000 0.433 678 E N 0.392 120.580 120.200 -0.021 0.000 2.072 678 E HA -0.201 3.949 4.350 -0.334 0.000 0.191 678 E C 2.229 178.853 176.600 0.039 0.000 0.985 678 E CA 1.055 57.469 56.400 0.023 0.000 0.801 678 E CB 0.050 29.761 29.700 0.019 0.000 0.750 678 E HN 0.433 nan 8.360 nan 0.000 0.452 679 A N 1.432 124.266 122.820 0.022 0.000 1.972 679 A HA -0.131 3.989 4.320 -0.334 0.000 0.219 679 A C 2.155 179.774 177.584 0.058 0.000 1.169 679 A CA 1.425 53.481 52.037 0.032 0.000 0.635 679 A CB -0.709 18.300 19.000 0.015 0.000 0.810 679 A HN 0.546 nan 8.150 nan 0.000 0.446 680 I N -3.060 117.558 120.570 0.080 0.000 3.883 680 I HA 0.228 4.198 4.170 -0.334 0.000 0.326 680 I C 0.507 176.784 176.117 0.267 0.000 1.283 680 I CA -0.092 61.295 61.300 0.145 0.000 1.161 680 I CB -0.157 37.900 38.000 0.095 0.000 1.012 680 I HN 0.072 nan 8.210 nan 0.000 0.421 681 E N 3.999 124.319 120.200 0.200 0.000 2.493 681 E HA 0.186 4.336 4.350 -0.334 0.000 0.255 681 E C -2.107 174.541 176.600 0.081 0.000 0.999 681 E CA -1.581 54.903 56.400 0.140 0.000 0.934 681 E CB 0.176 29.930 29.700 0.091 0.000 0.940 681 E HN 0.249 nan 8.360 nan 0.000 0.473 682 P HA 0.116 nan 4.420 nan 0.000 0.267 682 P C -0.036 177.229 177.300 -0.059 0.000 1.200 682 P CA 0.044 63.131 63.100 -0.022 0.000 0.772 682 P CB 0.908 32.547 31.700 -0.102 0.000 0.855 683 G N 0.791 109.540 108.800 -0.085 0.000 2.494 683 G HA2 0.335 4.095 3.960 -0.334 0.000 0.270 683 G HA3 0.335 4.095 3.960 -0.334 0.000 0.270 683 G C -0.543 174.291 174.900 -0.111 0.000 1.423 683 G CA -0.613 44.447 45.100 -0.066 0.000 1.055 683 G HN 0.399 nan 8.290 nan 0.000 0.536 684 V N -0.359 119.518 119.914 -0.062 0.000 2.655 684 V HA 0.276 4.196 4.120 -0.334 0.000 0.300 684 V C 0.105 176.153 176.094 -0.076 0.000 1.044 684 V CA -0.103 62.173 62.300 -0.040 0.000 1.095 684 V CB 1.096 32.923 31.823 0.007 0.000 0.952 684 V HN 0.342 nan 8.190 nan 0.000 0.485 685 V N 4.370 124.248 119.914 -0.060 0.000 2.444 685 V HA 0.360 4.280 4.120 -0.334 0.000 0.294 685 V C -0.077 176.023 176.094 0.010 0.000 1.022 685 V CA -0.528 61.747 62.300 -0.041 0.000 0.850 685 V CB 1.636 33.423 31.823 -0.060 0.000 0.992 685 V HN 1.013 nan 8.190 nan 0.000 0.426 686 C N 3.006 122.322 119.300 0.026 0.000 2.364 686 C HA 0.671 4.931 4.460 -0.334 0.000 0.356 686 C C 1.715 176.724 174.990 0.033 0.000 1.201 686 C CA 0.130 59.161 59.018 0.022 0.000 2.227 686 C CB 1.316 29.070 27.740 0.023 0.000 2.387 686 C HN 1.023 nan 8.230 nan 0.000 0.546 687 A N 1.113 123.947 122.820 0.024 0.000 1.984 687 A HA 0.433 4.553 4.320 -0.334 0.000 0.214 687 A C 1.783 179.396 177.584 0.048 0.000 1.173 687 A CA 1.208 53.263 52.037 0.030 0.000 0.673 687 A CB -0.814 18.191 19.000 0.008 0.000 0.830 687 A HN 2.152 nan 8.150 nan 0.000 0.453 688 G N -1.443 107.389 108.800 0.054 0.000 2.132 688 G HA2 -0.276 3.484 3.960 -0.334 0.000 0.234 688 G HA3 -0.276 3.484 3.960 -0.334 0.000 0.234 688 G C 0.105 175.040 174.900 0.059 0.000 0.989 688 G CA 0.490 45.617 45.100 0.044 0.000 0.676 688 G HN 0.993 nan 8.290 nan 0.000 0.522 689 H N 0.897 119.956 119.070 -0.019 0.000 2.790 689 H HA 0.470 4.827 4.556 -0.333 0.000 0.358 689 H C 0.001 175.321 175.328 -0.014 0.000 1.103 689 H CA 0.441 56.477 56.048 -0.020 0.000 1.426 689 H CB 1.035 30.787 29.762 -0.016 0.000 1.424 689 H HN 0.093 nan 8.280 nan 0.000 0.599 690 D N 3.034 123.052 120.400 -0.636 0.000 2.441 690 D HA 0.032 4.472 4.640 -0.334 0.000 0.221 690 D C -0.044 175.996 176.300 -0.435 0.000 1.156 690 D CA -0.164 53.595 54.000 -0.402 0.000 0.896 690 D CB -0.003 40.622 40.800 -0.292 0.000 1.028 690 D HN 0.549 nan 8.370 nan 0.000 0.509 691 N N 2.940 121.556 118.700 -0.140 0.000 2.461 691 N HA -0.015 4.525 4.740 -0.334 0.000 0.188 691 N C 0.008 175.507 175.510 -0.018 0.000 1.134 691 N CA 0.165 53.217 53.050 0.004 0.000 0.878 691 N CB 0.287 38.821 38.487 0.080 0.000 0.972 691 N HN 0.432 nan 8.380 nan 0.000 0.456 692 N N 1.194 119.863 118.700 -0.052 0.000 2.451 692 N HA 0.040 4.580 4.740 -0.334 0.000 0.264 692 N C -0.491 174.994 175.510 -0.041 0.000 1.167 692 N CA 0.143 53.172 53.050 -0.035 0.000 0.898 692 N CB 0.847 39.314 38.487 -0.033 0.000 1.176 692 N HN 0.377 nan 8.380 nan 0.000 0.507 693 Q N 0.839 120.613 119.800 -0.044 0.000 2.353 693 Q HA 0.370 4.510 4.340 -0.334 0.000 0.275 693 Q C -2.946 173.053 176.000 -0.002 0.000 1.029 693 Q CA -1.494 54.288 55.803 -0.035 0.000 0.848 693 Q CB 2.242 30.938 28.738 -0.070 0.000 1.390 693 Q HN -0.057 nan 8.270 nan 0.000 0.401 694 P HA 0.041 nan 4.420 nan 0.000 0.266 694 P C -1.221 176.126 177.300 0.079 0.000 1.195 694 P CA 0.103 63.232 63.100 0.048 0.000 0.768 694 P CB 0.434 32.160 31.700 0.044 0.000 0.838 695 D N 0.757 121.236 120.400 0.131 0.000 2.455 695 D HA 0.236 4.676 4.640 -0.334 0.000 0.241 695 D C 0.256 176.626 176.300 0.116 0.000 1.138 695 D CA 0.602 54.686 54.000 0.140 0.000 0.877 695 D CB 0.217 41.124 40.800 0.178 0.000 1.187 695 D HN 0.326 nan 8.370 nan 0.000 0.451 696 S N 0.779 116.533 115.700 0.091 0.000 2.546 696 S HA 0.302 4.572 4.470 -0.334 0.000 0.274 696 S C 0.436 175.098 174.600 0.103 0.000 1.121 696 S CA -0.917 57.342 58.200 0.098 0.000 0.887 696 S CB 1.006 64.257 63.200 0.085 0.000 1.094 696 S HN 0.290 nan 8.310 nan 0.000 0.474 697 F N 2.673 122.625 119.950 0.003 0.000 2.095 697 F HA 0.013 4.339 4.527 -0.335 0.000 0.298 697 F C 2.399 178.216 175.800 0.028 0.000 1.104 697 F CA 2.227 60.232 58.000 0.008 0.000 1.232 697 F CB -0.906 38.101 39.000 0.011 0.000 0.987 697 F HN 0.845 nan 8.300 nan 0.000 0.475 698 A N 0.495 123.297 122.820 -0.029 0.000 1.883 698 A HA -0.107 4.013 4.320 -0.334 0.000 0.217 698 A C 2.439 179.935 177.584 -0.147 0.000 1.186 698 A CA 2.209 54.169 52.037 -0.128 0.000 0.624 698 A CB -1.644 17.371 19.000 0.025 0.000 0.822 698 A HN 0.554 nan 8.150 nan 0.000 0.444 699 A N -0.598 122.194 122.820 -0.047 0.000 1.898 699 A HA 0.058 4.177 4.320 -0.334 0.000 0.216 699 A C 2.185 179.799 177.584 0.049 0.000 1.181 699 A CA 1.343 53.391 52.037 0.018 0.000 0.620 699 A CB -0.550 18.491 19.000 0.068 0.000 0.819 699 A HN 0.458 nan 8.150 nan 0.000 0.442 700 L N -0.569 120.642 121.223 -0.020 0.000 2.046 700 L HA -0.151 3.989 4.340 -0.334 0.000 0.208 700 L C 2.414 179.177 176.870 -0.177 0.000 1.077 700 L CA 0.745 55.521 54.840 -0.107 0.000 0.747 700 L CB -0.369 41.616 42.059 -0.124 0.000 0.896 700 L HN 0.301 nan 8.230 nan 0.000 0.432 701 L N -0.972 120.062 121.223 -0.315 0.000 2.156 701 L HA -0.104 4.036 4.340 -0.334 0.000 0.208 701 L C 2.634 179.331 176.870 -0.288 0.000 1.095 701 L CA 1.348 55.982 54.840 -0.343 0.000 0.770 701 L CB -0.990 40.712 42.059 -0.594 0.000 0.914 701 L HN 0.225 nan 8.230 nan 0.000 0.439 702 S N -0.444 115.114 115.700 -0.235 0.000 2.382 702 S HA -0.128 4.142 4.470 -0.334 0.000 0.228 702 S C 2.180 176.705 174.600 -0.125 0.000 1.027 702 S CA 1.349 59.440 58.200 -0.181 0.000 0.991 702 S CB 0.062 63.198 63.200 -0.107 0.000 0.823 702 S HN 0.392 nan 8.310 nan 0.000 0.469 703 S N 1.476 117.132 115.700 -0.073 0.000 2.387 703 S HA 0.130 4.400 4.470 -0.334 0.000 0.226 703 S C 1.776 176.304 174.600 -0.120 0.000 1.026 703 S CA 0.622 58.798 58.200 -0.039 0.000 0.972 703 S CB -0.304 62.923 63.200 0.045 0.000 0.814 703 S HN 0.346 nan 8.310 nan 0.000 0.477 704 L N 1.693 122.799 121.223 -0.196 0.000 2.083 704 L HA -0.138 4.002 4.340 -0.334 0.000 0.209 704 L C 2.142 178.935 176.870 -0.129 0.000 1.083 704 L CA 0.880 55.578 54.840 -0.237 0.000 0.752 704 L CB -0.574 41.302 42.059 -0.306 0.000 0.899 704 L HN 0.257 nan 8.230 nan 0.000 0.433 705 N N -0.222 118.380 118.700 -0.164 0.000 2.142 705 N HA -0.210 4.330 4.740 -0.334 0.000 0.186 705 N C 1.799 177.281 175.510 -0.046 0.000 1.023 705 N CA 1.167 54.127 53.050 -0.152 0.000 0.852 705 N CB -0.178 38.063 38.487 -0.411 0.000 0.998 705 N HN 0.273 nan 8.380 nan 0.000 0.424 706 E N 0.991 121.157 120.200 -0.056 0.000 2.072 706 E HA -0.095 4.054 4.350 -0.334 0.000 0.191 706 E C 1.859 178.479 176.600 0.034 0.000 0.985 706 E CA 0.557 56.953 56.400 -0.006 0.000 0.801 706 E CB -0.464 29.230 29.700 -0.009 0.000 0.750 706 E HN 0.205 nan 8.360 nan 0.000 0.452 707 L N 0.114 121.349 121.223 0.020 0.000 2.083 707 L HA 0.020 4.160 4.340 -0.334 0.000 0.209 707 L C 2.172 179.115 176.870 0.122 0.000 1.083 707 L CA 2.438 57.309 54.840 0.051 0.000 0.752 707 L CB -1.079 40.982 42.059 0.003 0.000 0.899 707 L HN 0.252 nan 8.230 nan 0.000 0.433 708 G N -1.225 107.668 108.800 0.154 0.000 2.418 708 G HA2 -0.338 3.422 3.960 -0.334 0.000 0.217 708 G HA3 -0.338 3.422 3.960 -0.334 0.000 0.217 708 G C 1.488 176.597 174.900 0.349 0.000 1.158 708 G CA 0.868 46.177 45.100 0.349 0.000 0.771 708 G HN 0.478 nan 8.290 nan 0.000 0.545 709 E N 0.511 120.821 120.200 0.183 0.000 2.051 709 E HA -0.069 4.081 4.350 -0.334 0.000 0.192 709 E C 2.651 179.306 176.600 0.092 0.000 0.991 709 E CA 0.980 57.432 56.400 0.087 0.000 0.799 709 E CB -0.153 29.574 29.700 0.045 0.000 0.748 709 E HN 0.416 nan 8.360 nan 0.000 0.449 710 R N -0.150 120.419 120.500 0.115 0.000 2.081 710 R HA -0.132 4.008 4.340 -0.334 0.000 0.235 710 R C 2.610 179.046 176.300 0.228 0.000 1.131 710 R CA 1.751 57.933 56.100 0.138 0.000 0.960 710 R CB -0.280 30.102 30.300 0.136 0.000 0.856 710 R HN 0.337 nan 8.270 nan 0.000 0.436 711 Q N 0.335 120.284 119.800 0.249 0.000 2.119 711 Q HA -0.142 3.998 4.340 -0.334 0.000 0.201 711 Q C 2.138 178.323 176.000 0.308 0.000 0.972 711 Q CA 0.921 56.899 55.803 0.292 0.000 0.847 711 Q CB -0.118 28.773 28.738 0.255 0.000 0.903 711 Q HN 0.172 nan 8.270 nan 0.000 0.433 712 L N 0.313 121.703 121.223 0.279 0.000 2.079 712 L HA -0.165 3.975 4.340 -0.334 0.000 0.210 712 L C 2.065 178.964 176.870 0.050 0.000 1.081 712 L CA 1.429 56.334 54.840 0.109 0.000 0.752 712 L CB -0.487 41.446 42.059 -0.211 0.000 0.896 712 L HN -0.022 nan 8.230 nan 0.000 0.433 713 V N -0.342 119.582 119.914 0.018 0.000 2.332 713 V HA -0.337 3.582 4.120 -0.334 0.000 0.248 713 V C 2.582 178.632 176.094 -0.074 0.000 1.055 713 V CA 2.081 64.339 62.300 -0.070 0.000 1.038 713 V CB -0.991 30.740 31.823 -0.153 0.000 0.651 713 V HN 0.577 nan 8.190 nan 0.000 0.450 714 H N -0.794 118.321 119.070 0.074 0.000 2.395 714 H HA -0.035 4.321 4.556 -0.333 0.000 0.299 714 H C 2.411 177.818 175.328 0.131 0.000 1.070 714 H CA 1.687 57.787 56.048 0.087 0.000 1.356 714 H CB -0.135 29.667 29.762 0.067 0.000 1.401 714 H HN 0.313 nan 8.280 nan 0.000 0.524 715 V N 0.723 120.787 119.914 0.250 0.000 2.343 715 V HA -0.202 3.718 4.120 -0.334 0.000 0.247 715 V C 2.748 179.002 176.094 0.266 0.000 1.051 715 V CA 1.204 63.664 62.300 0.267 0.000 1.036 715 V CB -0.546 31.445 31.823 0.281 0.000 0.654 715 V HN 0.167 nan 8.190 nan 0.000 0.451 716 V N -0.234 119.760 119.914 0.133 0.000 2.307 716 V HA -0.258 3.661 4.120 -0.334 0.000 0.245 716 V C 2.406 178.509 176.094 0.016 0.000 1.045 716 V CA 2.017 64.345 62.300 0.046 0.000 1.024 716 V CB -0.695 31.132 31.823 0.006 0.000 0.651 716 V HN 0.540 nan 8.190 nan 0.000 0.449 717 K N -1.179 119.253 120.400 0.054 0.000 2.097 717 K HA -0.236 3.884 4.320 -0.334 0.000 0.206 717 K C 1.947 178.585 176.600 0.062 0.000 1.049 717 K CA 1.903 58.215 56.287 0.041 0.000 0.933 717 K CB -0.297 32.234 32.500 0.052 0.000 0.717 717 K HN 0.653 nan 8.250 nan 0.000 0.442 718 W N 1.745 123.011 121.300 -0.056 0.000 2.378 718 W HA -0.173 4.287 4.660 -0.333 0.000 0.313 718 W C 2.214 178.626 176.519 -0.179 0.000 1.197 718 W CA 1.967 59.267 57.345 -0.074 0.000 1.304 718 W CB -0.490 28.949 29.460 -0.036 0.000 1.148 718 W HN 0.036 nan 8.180 nan 0.000 0.494 719 A N 0.933 123.542 122.820 -0.351 0.000 1.883 719 A HA -0.256 3.864 4.320 -0.334 0.000 0.217 719 A C 1.950 178.814 177.584 -1.201 0.000 1.186 719 A CA 2.225 53.683 52.037 -0.965 0.000 0.624 719 A CB -0.906 17.695 19.000 -0.664 0.000 0.822 719 A HN 0.417 nan 8.150 nan 0.000 0.444 720 K N -0.533 119.413 120.400 -0.758 0.000 2.360 720 K HA 0.023 4.143 4.320 -0.334 0.000 0.201 720 K C 1.559 178.036 176.600 -0.206 0.000 1.046 720 K CA 0.795 56.820 56.287 -0.437 0.000 0.945 720 K CB -0.184 32.249 32.500 -0.111 0.000 0.750 720 K HN 0.465 nan 8.250 nan 0.000 0.464 721 A N 0.507 123.163 122.820 -0.273 0.000 2.348 721 A HA 0.108 4.228 4.320 -0.334 0.000 0.224 721 A C 0.262 177.736 177.584 -0.184 0.000 1.227 721 A CA -0.267 51.675 52.037 -0.158 0.000 0.885 721 A CB 0.193 19.126 19.000 -0.112 0.000 0.933 721 A HN 0.040 nan 8.150 nan 0.000 0.506 722 L N 0.917 121.962 121.223 -0.297 0.000 2.426 722 L HA 0.328 4.468 4.340 -0.334 0.000 0.271 722 L C -2.344 174.589 176.870 0.105 0.000 1.169 722 L CA -2.044 52.690 54.840 -0.176 0.000 0.836 722 L CB 0.224 42.106 42.059 -0.295 0.000 1.112 722 L HN -0.008 nan 8.230 nan 0.000 0.465 723 P HA 0.181 nan 4.420 nan 0.000 0.264 723 P C 0.581 178.040 177.300 0.266 0.000 1.193 723 P CA 0.874 64.095 63.100 0.202 0.000 0.763 723 P CB 0.513 32.351 31.700 0.230 0.000 0.810 724 G N 2.593 111.485 108.800 0.154 0.000 2.189 724 G HA2 -0.386 3.373 3.960 -0.334 0.000 0.267 724 G HA3 -0.386 3.373 3.960 -0.334 0.000 0.267 724 G C 0.882 175.857 174.900 0.126 0.000 0.975 724 G CA 0.262 45.423 45.100 0.102 0.000 0.644 724 G HN 0.498 nan 8.290 nan 0.000 0.537 725 F N 1.666 121.660 119.950 0.073 0.000 2.161 725 F HA -0.032 4.295 4.527 -0.334 0.000 0.300 725 F C 2.484 178.311 175.800 0.045 0.000 1.089 725 F CA 2.047 60.098 58.000 0.085 0.000 1.282 725 F CB 0.062 39.096 39.000 0.056 0.000 1.010 725 F HN 0.143 nan 8.300 nan 0.000 0.485 726 R N 0.516 121.043 120.500 0.045 0.000 2.339 726 R HA -0.049 4.090 4.340 -0.334 0.000 0.199 726 R C 1.358 177.566 176.300 -0.154 0.000 1.018 726 R CA 0.729 56.795 56.100 -0.056 0.000 1.036 726 R CB -1.582 28.719 30.300 0.002 0.000 0.899 726 R HN 0.537 nan 8.270 nan 0.000 0.473 727 N N 0.079 118.670 118.700 -0.182 0.000 2.457 727 N HA 0.010 4.550 4.740 -0.334 0.000 0.180 727 N C 0.131 175.475 175.510 -0.276 0.000 1.050 727 N CA 0.030 52.904 53.050 -0.293 0.000 0.906 727 N CB 0.181 38.508 38.487 -0.266 0.000 0.968 727 N HN 0.036 nan 8.380 nan 0.000 0.445 728 L N 0.916 122.027 121.223 -0.187 0.000 2.418 728 L HA 0.107 4.247 4.340 -0.334 0.000 0.265 728 L C 0.840 177.725 176.870 0.025 0.000 1.143 728 L CA -0.585 54.233 54.840 -0.037 0.000 0.809 728 L CB 0.490 42.438 42.059 -0.185 0.000 1.124 728 L HN 0.294 nan 8.230 nan 0.000 0.456 729 H N 1.419 120.547 119.070 0.097 0.000 2.928 729 H HA -0.044 4.311 4.556 -0.334 0.000 0.338 729 H C 0.869 176.200 175.328 0.006 0.000 1.047 729 H CA 0.381 56.476 56.048 0.078 0.000 1.435 729 H CB 1.639 31.460 29.762 0.097 0.000 1.428 729 H HN 0.491 nan 8.280 nan 0.000 0.590 730 V N 4.953 124.887 119.914 0.032 0.000 2.370 730 V HA -0.295 3.625 4.120 -0.334 0.000 0.252 730 V C 1.327 177.540 176.094 0.199 0.000 1.068 730 V CA 2.664 65.019 62.300 0.091 0.000 1.061 730 V CB -0.171 31.660 31.823 0.013 0.000 0.656 730 V HN 0.742 nan 8.190 nan 0.000 0.455 731 D N -0.270 120.363 120.400 0.387 0.000 2.224 731 D HA -0.089 4.351 4.640 -0.334 0.000 0.205 731 D C 1.816 178.159 176.300 0.071 0.000 0.965 731 D CA 1.331 55.419 54.000 0.147 0.000 0.852 731 D CB -0.294 40.517 40.800 0.019 0.000 0.947 731 D HN 0.552 nan 8.370 nan 0.000 0.494 732 D N 0.325 120.785 120.400 0.100 0.000 2.277 732 D HA -0.047 4.393 4.640 -0.334 0.000 0.208 732 D C 1.979 178.328 176.300 0.081 0.000 0.962 732 D CA 0.346 54.388 54.000 0.070 0.000 0.865 732 D CB -0.007 40.853 40.800 0.100 0.000 0.939 732 D HN 0.337 nan 8.370 nan 0.000 0.510 733 Q N -0.119 119.717 119.800 0.059 0.000 2.020 733 Q HA -0.099 4.041 4.340 -0.334 0.000 0.202 733 Q C 2.029 178.178 176.000 0.248 0.000 0.982 733 Q CA 0.986 56.848 55.803 0.098 0.000 0.838 733 Q CB -0.046 28.730 28.738 0.063 0.000 0.899 733 Q HN 0.194 nan 8.270 nan 0.000 0.423 734 M N 0.018 119.697 119.600 0.133 0.000 2.175 734 M HA -0.065 4.215 4.480 -0.334 0.000 0.264 734 M C 2.254 178.528 176.300 -0.042 0.000 1.063 734 M CA 1.256 56.594 55.300 0.063 0.000 1.119 734 M CB -1.222 31.389 32.600 0.017 0.000 1.377 734 M HN 0.251 nan 8.290 nan 0.000 0.415 735 A N 0.029 122.790 122.820 -0.099 0.000 1.865 735 A HA -0.111 4.009 4.320 -0.334 0.000 0.217 735 A C 2.431 179.799 177.584 -0.359 0.000 1.191 735 A CA 2.001 53.825 52.037 -0.355 0.000 0.623 735 A CB -1.081 17.787 19.000 -0.221 0.000 0.826 735 A HN 0.275 nan 8.150 nan 0.000 0.444 736 V N 0.231 120.155 119.914 0.016 0.000 2.392 736 V HA -0.291 3.629 4.120 -0.334 0.000 0.249 736 V C 2.425 178.621 176.094 0.170 0.000 1.059 736 V CA 2.106 64.527 62.300 0.202 0.000 1.051 736 V CB -0.711 31.326 31.823 0.356 0.000 0.658 736 V HN 0.565 nan 8.190 nan 0.000 0.455 737 I N -0.489 120.167 120.570 0.144 0.000 2.202 737 I HA -0.293 3.677 4.170 -0.334 0.000 0.242 737 I C 2.674 178.872 176.117 0.134 0.000 1.091 737 I CA 1.605 62.989 61.300 0.141 0.000 1.368 737 I CB -0.398 37.671 38.000 0.114 0.000 1.058 737 I HN 0.354 nan 8.210 nan 0.000 0.410 738 Q N -0.267 119.532 119.800 -0.002 0.000 2.084 738 Q HA -0.211 3.929 4.340 -0.334 0.000 0.202 738 Q C 2.207 178.314 176.000 0.178 0.000 0.978 738 Q CA 1.613 57.414 55.803 -0.004 0.000 0.844 738 Q CB -0.206 28.419 28.738 -0.188 0.000 0.898 738 Q HN 0.481 nan 8.270 nan 0.000 0.426 739 Y N 0.104 120.503 120.300 0.165 0.000 2.242 739 Y HA -0.084 4.265 4.550 -0.334 0.000 0.291 739 Y C 2.398 178.429 175.900 0.219 0.000 1.137 739 Y CA 0.789 58.981 58.100 0.153 0.000 1.181 739 Y CB -0.259 38.248 38.460 0.078 0.000 0.989 739 Y HN -0.018 nan 8.280 nan 0.000 0.527 740 S N -1.263 114.650 115.700 0.355 0.000 2.528 740 S HA -0.083 4.187 4.470 -0.334 0.000 0.219 740 S C 1.502 176.259 174.600 0.262 0.000 0.985 740 S CA 0.030 58.382 58.200 0.253 0.000 0.914 740 S CB -0.426 62.870 63.200 0.161 0.000 0.776 740 S HN 0.640 nan 8.310 nan 0.000 0.526 741 W N 2.767 124.151 121.300 0.139 0.000 2.290 741 W HA -0.331 4.131 4.660 -0.330 0.000 0.328 741 W C 1.925 178.501 176.519 0.096 0.000 1.272 741 W CA 2.173 59.586 57.345 0.114 0.000 1.262 741 W CB -0.733 28.803 29.460 0.128 0.000 1.151 741 W HN 0.307 nan 8.180 nan 0.000 0.473 742 M N 1.368 120.841 119.600 -0.211 0.000 2.080 742 M HA 0.018 4.297 4.480 -0.334 0.000 0.260 742 M C 2.272 178.384 176.300 -0.313 0.000 1.068 742 M CA 2.689 57.655 55.300 -0.557 0.000 1.109 742 M CB -1.452 30.798 32.600 -0.584 0.000 1.342 742 M HN 0.114 nan 8.290 nan 0.000 0.405 743 G N -0.202 108.512 108.800 -0.143 0.000 2.440 743 G HA2 -0.180 3.580 3.960 -0.334 0.000 0.218 743 G HA3 -0.180 3.580 3.960 -0.334 0.000 0.218 743 G C 1.528 176.404 174.900 -0.040 0.000 1.154 743 G CA 1.150 46.202 45.100 -0.080 0.000 0.767 743 G HN 0.503 nan 8.290 nan 0.000 0.552 744 L N -0.253 120.943 121.223 -0.045 0.000 2.046 744 L HA -0.040 4.100 4.340 -0.334 0.000 0.208 744 L C 3.129 179.977 176.870 -0.037 0.000 1.077 744 L CA 0.973 55.788 54.840 -0.042 0.000 0.747 744 L CB -0.296 41.732 42.059 -0.052 0.000 0.896 744 L HN 0.221 nan 8.230 nan 0.000 0.432 745 M N -1.056 118.471 119.600 -0.123 0.000 2.086 745 M HA -0.191 4.089 4.480 -0.334 0.000 0.261 745 M C 2.363 178.625 176.300 -0.063 0.000 1.067 745 M CA 1.449 56.672 55.300 -0.128 0.000 1.116 745 M CB -0.373 32.055 32.600 -0.286 0.000 1.348 745 M HN 0.094 nan 8.290 nan 0.000 0.407 746 V N 0.024 119.898 119.914 -0.068 0.000 2.287 746 V HA -0.292 3.628 4.120 -0.334 0.000 0.248 746 V C 2.146 178.316 176.094 0.126 0.000 1.053 746 V CA 2.001 64.290 62.300 -0.017 0.000 1.027 746 V CB -0.794 31.014 31.823 -0.025 0.000 0.646 746 V HN 0.330 nan 8.190 nan 0.000 0.447 747 F N 1.118 121.096 119.950 0.046 0.000 2.134 747 F HA -0.127 4.199 4.527 -0.336 0.000 0.299 747 F C 2.285 178.285 175.800 0.334 0.000 1.097 747 F CA 1.360 59.492 58.000 0.220 0.000 1.264 747 F CB -0.595 38.500 39.000 0.157 0.000 1.001 747 F HN 0.076 nan 8.300 nan 0.000 0.479 748 A N 0.128 123.121 122.820 0.289 0.000 1.898 748 A HA -0.191 3.929 4.320 -0.334 0.000 0.216 748 A C 2.326 179.941 177.584 0.052 0.000 1.181 748 A CA 1.630 53.802 52.037 0.225 0.000 0.620 748 A CB -0.821 18.253 19.000 0.122 0.000 0.819 748 A HN 0.455 nan 8.150 nan 0.000 0.442 749 M N 0.168 119.764 119.600 -0.007 0.000 2.117 749 M HA -0.116 4.164 4.480 -0.334 0.000 0.262 749 M C 2.078 178.302 176.300 -0.127 0.000 1.065 749 M CA 1.930 57.161 55.300 -0.115 0.000 1.114 749 M CB -1.299 31.155 32.600 -0.243 0.000 1.361 749 M HN 0.405 nan 8.290 nan 0.000 0.408 750 G N -0.383 108.401 108.800 -0.028 0.000 2.422 750 G HA2 -0.289 3.471 3.960 -0.334 0.000 0.218 750 G HA3 -0.289 3.471 3.960 -0.334 0.000 0.218 750 G C 1.452 176.349 174.900 -0.006 0.000 1.146 750 G CA 0.657 45.801 45.100 0.074 0.000 0.769 750 G HN 0.706 nan 8.290 nan 0.000 0.547 751 W N 1.503 122.461 121.300 -0.570 0.000 2.381 751 W HA -0.015 4.442 4.660 -0.338 0.000 0.301 751 W C 2.529 178.663 176.519 -0.642 0.000 1.205 751 W CA 0.971 57.642 57.345 -1.123 0.000 1.285 751 W CB -0.069 28.298 29.460 -1.822 0.000 1.133 751 W HN 0.167 nan 8.180 nan 0.000 0.521 752 R N 0.272 120.521 120.500 -0.419 0.000 2.081 752 R HA -0.134 4.006 4.340 -0.334 0.000 0.235 752 R C 2.440 178.435 176.300 -0.509 0.000 1.131 752 R CA 1.972 57.793 56.100 -0.466 0.000 0.960 752 R CB -0.708 29.469 30.300 -0.205 0.000 0.856 752 R HN 0.048 nan 8.270 nan 0.000 0.436 753 S N 0.725 116.241 115.700 -0.306 0.000 2.368 753 S HA -0.151 4.118 4.470 -0.334 0.000 0.225 753 S C 1.485 175.916 174.600 -0.281 0.000 1.030 753 S CA 1.202 59.267 58.200 -0.224 0.000 0.999 753 S CB -0.305 62.808 63.200 -0.144 0.000 0.844 753 S HN 0.288 nan 8.310 nan 0.000 0.459 754 F N 3.119 122.787 119.950 -0.470 0.000 2.084 754 F HA -0.147 4.183 4.527 -0.327 0.000 0.296 754 F C 2.708 178.145 175.800 -0.605 0.000 1.111 754 F CA 1.963 59.659 58.000 -0.506 0.000 1.224 754 F CB -1.304 37.367 39.000 -0.548 0.000 0.991 754 F HN 0.291 nan 8.300 nan 0.000 0.471 755 T N -1.749 112.122 114.554 -1.138 0.000 2.821 755 T HA -0.147 4.002 4.350 -0.334 0.000 0.267 755 T C 1.671 175.894 174.700 -0.796 0.000 1.046 755 T CA 1.862 63.278 62.100 -1.140 0.000 1.139 755 T CB -0.889 67.313 68.868 -1.110 0.000 0.871 755 T HN 0.388 nan 8.240 nan 0.000 0.454 756 N N 0.937 119.202 118.700 -0.725 0.000 2.220 756 N HA 0.099 4.639 4.740 -0.334 0.000 0.182 756 N C 1.339 176.592 175.510 -0.427 0.000 1.023 756 N CA 1.165 53.839 53.050 -0.626 0.000 0.856 756 N CB 0.317 38.199 38.487 -1.009 0.000 0.997 756 N HN 0.474 nan 8.380 nan 0.000 0.429 757 V N -2.559 117.136 119.914 -0.365 0.000 3.078 757 V HA 0.314 4.234 4.120 -0.334 0.000 0.344 757 V C 0.105 176.074 176.094 -0.209 0.000 1.409 757 V CA -0.599 61.572 62.300 -0.214 0.000 1.146 757 V CB -0.681 31.094 31.823 -0.080 0.000 1.126 757 V HN 0.380 nan 8.190 nan 0.000 0.513 758 N N 1.739 120.246 118.700 -0.322 0.000 2.716 758 N HA -0.310 4.230 4.740 -0.334 0.000 0.250 758 N C 0.635 176.076 175.510 -0.115 0.000 1.033 758 N CA 0.593 53.489 53.050 -0.256 0.000 0.727 758 N CB -0.770 37.601 38.487 -0.193 0.000 0.950 758 N HN 0.834 nan 8.380 nan 0.000 0.541 759 S N -2.359 113.276 115.700 -0.109 0.000 3.146 759 S HA -0.243 4.027 4.470 -0.334 0.000 0.285 759 S C 1.229 175.793 174.600 -0.060 0.000 1.293 759 S CA 1.006 59.156 58.200 -0.083 0.000 1.137 759 S CB -0.703 62.433 63.200 -0.107 0.000 1.357 759 S HN 0.546 nan 8.310 nan 0.000 0.678 760 R N -0.045 120.425 120.500 -0.050 0.000 2.148 760 R HA 0.215 4.355 4.340 -0.334 0.000 0.227 760 R C 0.834 177.140 176.300 0.009 0.000 1.103 760 R CA 1.218 57.308 56.100 -0.016 0.000 0.983 760 R CB -0.274 30.017 30.300 -0.016 0.000 0.874 760 R HN 0.642 nan 8.270 nan 0.000 0.451 761 M N -0.959 118.648 119.600 0.011 0.000 2.683 761 M HA 0.325 4.605 4.480 -0.334 0.000 0.274 761 M C -1.088 175.227 176.300 0.025 0.000 1.272 761 M CA -0.799 54.533 55.300 0.053 0.000 0.833 761 M CB 2.550 35.207 32.600 0.094 0.000 1.708 761 M HN -0.273 nan 8.290 nan 0.000 0.463 762 L N 1.511 122.757 121.223 0.038 0.000 2.260 762 L HA 0.286 4.426 4.340 -0.334 0.000 0.289 762 L C -1.081 175.731 176.870 -0.097 0.000 1.057 762 L CA -0.334 54.423 54.840 -0.138 0.000 0.811 762 L CB 0.333 42.208 42.059 -0.307 0.000 1.184 762 L HN 0.582 nan 8.230 nan 0.000 0.429 763 Y N 3.784 123.929 120.300 -0.259 0.000 2.724 763 Y HA 0.134 4.484 4.550 -0.334 0.000 0.332 763 Y C 0.800 176.580 175.900 -0.200 0.000 1.276 763 Y CA -0.085 57.918 58.100 -0.162 0.000 1.597 763 Y CB -0.086 38.275 38.460 -0.164 0.000 1.584 763 Y HN 0.500 nan 8.280 nan 0.000 0.478 764 F N 2.136 121.975 119.950 -0.186 0.000 2.134 764 F HA 0.026 4.355 4.527 -0.331 0.000 0.299 764 F C 1.439 177.133 175.800 -0.178 0.000 1.097 764 F CA 1.209 59.085 58.000 -0.207 0.000 1.264 764 F CB -0.081 38.719 39.000 -0.333 0.000 1.001 764 F HN 0.399 nan 8.300 nan 0.000 0.479 765 A N -1.921 120.814 122.820 -0.142 0.000 2.601 765 A HA 0.478 4.598 4.320 -0.334 0.000 0.291 765 A C -2.159 175.082 177.584 -0.572 0.000 1.075 765 A CA -1.037 50.870 52.037 -0.215 0.000 0.671 765 A CB 0.235 19.193 19.000 -0.070 0.000 1.277 765 A HN -0.165 nan 8.150 nan 0.000 0.417 766 P HA -0.131 nan 4.420 nan 0.000 0.217 766 P C 0.364 177.527 177.300 -0.228 0.000 1.148 766 P CA 1.945 64.837 63.100 -0.346 0.000 0.828 766 P CB 0.105 31.792 31.700 -0.021 0.000 0.783 767 D N -1.743 118.579 120.400 -0.130 0.000 2.388 767 D HA 0.118 4.558 4.640 -0.334 0.000 0.221 767 D C 0.032 176.326 176.300 -0.008 0.000 1.133 767 D CA -0.169 53.810 54.000 -0.035 0.000 0.831 767 D CB -0.286 40.525 40.800 0.017 0.000 0.962 767 D HN 0.086 nan 8.370 nan 0.000 0.502 768 L N 0.831 122.004 121.223 -0.083 0.000 2.440 768 L HA 0.275 4.415 4.340 -0.334 0.000 0.261 768 L C -1.673 175.231 176.870 0.057 0.000 1.382 768 L CA -0.569 54.254 54.840 -0.029 0.000 0.871 768 L CB 1.447 43.453 42.059 -0.087 0.000 1.052 768 L HN -0.198 nan 8.230 nan 0.000 0.509 769 V N 2.859 122.825 119.914 0.087 0.000 2.398 769 V HA 0.470 4.390 4.120 -0.334 0.000 0.286 769 V C -0.317 176.012 176.094 0.391 0.000 1.026 769 V CA -0.380 62.009 62.300 0.149 0.000 0.868 769 V CB 1.467 33.301 31.823 0.019 0.000 0.982 769 V HN 0.278 nan 8.190 nan 0.000 0.443 770 F N 4.993 125.022 119.950 0.132 0.000 2.405 770 F HA 0.476 4.802 4.527 -0.335 0.000 0.355 770 F C 0.594 176.450 175.800 0.093 0.000 1.121 770 F CA -1.274 56.804 58.000 0.130 0.000 1.112 770 F CB 1.194 40.345 39.000 0.253 0.000 1.126 770 F HN 0.678 nan 8.300 nan 0.000 0.481 771 N N 1.548 120.347 118.700 0.164 0.000 2.491 771 N HA 0.204 4.744 4.740 -0.334 0.000 0.279 771 N C 0.605 176.201 175.510 0.143 0.000 1.236 771 N CA -0.621 52.509 53.050 0.134 0.000 0.982 771 N CB 0.397 38.947 38.487 0.104 0.000 1.194 771 N HN 0.455 nan 8.380 nan 0.000 0.582 772 E N -1.188 119.107 120.200 0.159 0.000 2.204 772 E HA -0.221 3.929 4.350 -0.334 0.000 0.195 772 E C 0.994 177.745 176.600 0.252 0.000 0.990 772 E CA 0.977 57.509 56.400 0.220 0.000 0.821 772 E CB -0.333 29.513 29.700 0.244 0.000 0.750 772 E HN 0.607 nan 8.360 nan 0.000 0.477 773 Y N 1.806 122.146 120.300 0.066 0.000 2.181 773 Y HA -0.163 4.187 4.550 -0.335 0.000 0.288 773 Y C 2.202 178.112 175.900 0.016 0.000 1.146 773 Y CA 1.582 59.702 58.100 0.033 0.000 1.164 773 Y CB 0.013 38.464 38.460 -0.015 0.000 0.982 773 Y HN -0.148 nan 8.280 nan 0.000 0.515 774 R N -0.736 119.695 120.500 -0.116 0.000 2.115 774 R HA -0.105 4.035 4.340 -0.334 0.000 0.226 774 R C 2.277 178.340 176.300 -0.396 0.000 1.100 774 R CA 1.547 57.349 56.100 -0.497 0.000 0.980 774 R CB -0.265 29.450 30.300 -0.975 0.000 0.875 774 R HN 0.418 nan 8.270 nan 0.000 0.445 775 M N -0.514 119.068 119.600 -0.031 0.000 2.159 775 M HA -0.202 4.078 4.480 -0.334 0.000 0.263 775 M C 2.391 178.851 176.300 0.268 0.000 1.063 775 M CA 1.469 56.896 55.300 0.212 0.000 1.110 775 M CB -0.426 32.264 32.600 0.150 0.000 1.374 775 M HN 0.264 nan 8.290 nan 0.000 0.411 776 H N 0.445 119.616 119.070 0.168 0.000 2.333 776 H HA -0.105 4.250 4.556 -0.335 0.000 0.302 776 H C 1.946 177.242 175.328 -0.053 0.000 1.075 776 H CA 1.619 57.720 56.048 0.088 0.000 1.348 776 H CB 0.126 29.872 29.762 -0.026 0.000 1.393 776 H HN 0.104 nan 8.280 nan 0.000 0.509 777 K N 0.994 121.349 120.400 -0.075 0.000 2.097 777 K HA -0.095 4.025 4.320 -0.334 0.000 0.206 777 K C 2.415 179.055 176.600 0.068 0.000 1.049 777 K CA 1.467 57.687 56.287 -0.113 0.000 0.933 777 K CB -0.304 32.019 32.500 -0.294 0.000 0.717 777 K HN 0.334 nan 8.250 nan 0.000 0.442 778 S N -0.051 115.699 115.700 0.084 0.000 2.515 778 S HA -0.044 4.226 4.470 -0.334 0.000 0.231 778 S C 0.454 175.299 174.600 0.409 0.000 0.987 778 S CA 0.516 58.888 58.200 0.287 0.000 0.936 778 S CB -0.375 62.975 63.200 0.251 0.000 0.766 778 S HN 0.391 nan 8.310 nan 0.000 0.528 779 R N -0.720 119.881 120.500 0.170 0.000 3.878 779 R HA -0.135 4.004 4.340 -0.334 0.000 0.330 779 R C -0.217 176.156 176.300 0.122 0.000 1.186 779 R CA 1.428 57.600 56.100 0.119 0.000 0.885 779 R CB -2.458 27.918 30.300 0.126 0.000 1.377 779 R HN 0.539 nan 8.270 nan 0.000 0.523 780 M N -1.153 118.442 119.600 -0.009 0.000 2.692 780 M HA 0.140 4.420 4.480 -0.334 0.000 0.372 780 M C 0.845 177.132 176.300 -0.023 0.000 1.192 780 M CA -0.227 54.931 55.300 -0.237 0.000 0.928 780 M CB 0.315 32.633 32.600 -0.470 0.000 1.366 780 M HN 0.141 nan 8.290 nan 0.000 0.517 781 Y N 1.946 122.234 120.300 -0.019 0.000 2.081 781 Y HA -0.351 3.998 4.550 -0.334 0.000 0.280 781 Y C 2.684 178.604 175.900 0.033 0.000 1.163 781 Y CA 2.717 60.837 58.100 0.033 0.000 1.135 781 Y CB -0.028 38.456 38.460 0.040 0.000 0.970 781 Y HN 0.456 nan 8.280 nan 0.000 0.498 782 S N -0.477 115.342 115.700 0.199 0.000 2.370 782 S HA -0.292 3.977 4.470 -0.334 0.000 0.226 782 S C 1.759 176.358 174.600 -0.002 0.000 1.033 782 S CA 1.567 59.837 58.200 0.117 0.000 1.011 782 S CB -0.684 62.594 63.200 0.130 0.000 0.852 782 S HN 0.582 nan 8.310 nan 0.000 0.457 783 Q N 0.579 120.361 119.800 -0.029 0.000 2.079 783 Q HA 0.073 4.213 4.340 -0.334 0.000 0.200 783 Q C 2.518 178.470 176.000 -0.080 0.000 0.974 783 Q CA 1.655 57.424 55.803 -0.057 0.000 0.840 783 Q CB -0.985 27.695 28.738 -0.096 0.000 0.898 783 Q HN 0.679 nan 8.270 nan 0.000 0.430 784 C N -0.662 118.577 119.300 -0.103 0.000 2.429 784 C HA -0.074 4.186 4.460 -0.334 0.000 0.277 784 C C 2.565 177.465 174.990 -0.149 0.000 1.262 784 C CA 0.491 59.448 59.018 -0.102 0.000 1.733 784 C CB -0.755 26.954 27.740 -0.051 0.000 2.010 784 C HN 0.338 nan 8.230 nan 0.000 0.483 785 V N 0.913 120.693 119.914 -0.223 0.000 2.407 785 V HA -0.201 3.718 4.120 -0.334 0.000 0.248 785 V C 2.531 178.602 176.094 -0.039 0.000 1.055 785 V CA 1.764 63.969 62.300 -0.159 0.000 1.049 785 V CB -0.660 31.065 31.823 -0.163 0.000 0.662 785 V HN 0.524 nan 8.190 nan 0.000 0.455 786 R N -0.561 119.916 120.500 -0.038 0.000 2.092 786 R HA -0.041 4.099 4.340 -0.334 0.000 0.231 786 R C 2.277 178.574 176.300 -0.004 0.000 1.119 786 R CA 1.380 57.472 56.100 -0.012 0.000 0.970 786 R CB -0.316 29.966 30.300 -0.029 0.000 0.864 786 R HN 0.444 nan 8.270 nan 0.000 0.440 787 M N -0.094 119.477 119.600 -0.047 0.000 2.254 787 M HA -0.086 4.194 4.480 -0.334 0.000 0.265 787 M C 2.403 178.658 176.300 -0.076 0.000 1.066 787 M CA 1.211 56.468 55.300 -0.071 0.000 1.123 787 M CB -0.211 32.309 32.600 -0.133 0.000 1.388 787 M HN 0.075 nan 8.290 nan 0.000 0.425 788 R N -0.322 120.136 120.500 -0.070 0.000 2.115 788 R HA -0.174 3.966 4.340 -0.334 0.000 0.230 788 R C 2.231 178.477 176.300 -0.091 0.000 1.111 788 R CA 1.293 57.344 56.100 -0.081 0.000 0.976 788 R CB -0.396 29.865 30.300 -0.064 0.000 0.870 788 R HN 0.440 nan 8.270 nan 0.000 0.445 789 H N 1.013 120.014 119.070 -0.115 0.000 2.326 789 H HA -0.120 4.228 4.556 -0.347 0.000 0.301 789 H C 2.066 177.268 175.328 -0.209 0.000 1.081 789 H CA 1.603 57.581 56.048 -0.116 0.000 1.334 789 H CB -0.188 29.567 29.762 -0.012 0.000 1.385 789 H HN 0.243 nan 8.280 nan 0.000 0.504 790 L N -0.103 121.129 121.223 0.015 0.000 2.042 790 L HA -0.203 3.937 4.340 -0.334 0.000 0.210 790 L C 2.772 179.474 176.870 -0.280 0.000 1.076 790 L CA 1.724 56.490 54.840 -0.124 0.000 0.749 790 L CB -0.481 41.534 42.059 -0.073 0.000 0.893 790 L HN 0.230 nan 8.230 nan 0.000 0.432 791 S N -0.624 114.988 115.700 -0.147 0.000 2.370 791 S HA -0.278 3.992 4.470 -0.334 0.000 0.226 791 S C 1.849 176.276 174.600 -0.288 0.000 1.033 791 S CA 1.751 59.923 58.200 -0.047 0.000 1.011 791 S CB -0.190 62.971 63.200 -0.066 0.000 0.852 791 S HN 0.601 nan 8.310 nan 0.000 0.457 792 Q N 0.133 119.589 119.800 -0.573 0.000 2.124 792 Q HA -0.085 4.055 4.340 -0.334 0.000 0.202 792 Q C 2.228 177.392 176.000 -1.394 0.000 0.977 792 Q CA 1.220 56.343 55.803 -1.133 0.000 0.850 792 Q CB -0.191 27.555 28.738 -1.653 0.000 0.901 792 Q HN 0.558 nan 8.270 nan 0.000 0.429 793 E N 0.404 120.060 120.200 -0.907 0.000 2.085 793 E HA -0.172 3.978 4.350 -0.334 0.000 0.194 793 E C 1.776 178.110 176.600 -0.444 0.000 0.994 793 E CA 0.971 57.092 56.400 -0.465 0.000 0.801 793 E CB -0.204 29.323 29.700 -0.289 0.000 0.743 793 E HN 0.330 nan 8.360 nan 0.000 0.453 794 F N 0.717 120.357 119.950 -0.516 0.000 2.161 794 F HA -0.137 4.193 4.527 -0.327 0.000 0.300 794 F C 2.475 177.692 175.800 -0.972 0.000 1.089 794 F CA 1.449 59.094 58.000 -0.592 0.000 1.282 794 F CB -0.874 37.744 39.000 -0.635 0.000 1.010 794 F HN 0.086 nan 8.300 nan 0.000 0.485 795 G N -1.263 106.830 108.800 -1.179 0.000 2.395 795 G HA2 -0.174 3.586 3.960 -0.334 0.000 0.214 795 G HA3 -0.174 3.586 3.960 -0.334 0.000 0.214 795 G C 1.393 176.186 174.900 -0.179 0.000 1.177 795 G CA 0.366 44.938 45.100 -0.881 0.000 0.794 795 G HN 0.242 nan 8.290 nan 0.000 0.532 796 W N 0.914 122.101 121.300 -0.188 0.000 2.342 796 W HA 0.111 4.778 4.660 0.011 0.000 0.297 796 W C 2.214 178.695 176.519 -0.063 0.000 1.213 796 W CA 0.366 57.652 57.345 -0.098 0.000 1.251 796 W CB -0.995 28.402 29.460 -0.105 0.000 1.136 796 W HN 0.139 nan 8.180 nan 0.000 0.526 797 L N -0.004 121.302 121.223 0.138 0.000 2.591 797 L HA 0.053 4.193 4.340 -0.334 0.000 0.228 797 L C 0.782 177.709 176.870 0.096 0.000 1.133 797 L CA 0.317 55.219 54.840 0.103 0.000 0.880 797 L CB -0.780 41.323 42.059 0.073 0.000 1.033 797 L HN -0.017 nan 8.230 nan 0.000 0.450 798 Q N 0.786 120.630 119.800 0.074 0.000 2.451 798 Q HA -0.203 3.937 4.340 -0.334 0.000 0.305 798 Q C -0.242 175.853 176.000 0.159 0.000 1.345 798 Q CA 0.148 56.014 55.803 0.107 0.000 0.854 798 Q CB -1.092 27.715 28.738 0.116 0.000 1.162 798 Q HN 0.287 nan 8.270 nan 0.000 0.440 799 I N 1.514 122.203 120.570 0.197 0.000 2.683 799 I HA -0.031 3.939 4.170 -0.334 0.000 0.286 799 I C 1.639 177.970 176.117 0.356 0.000 1.175 799 I CA 1.067 62.548 61.300 0.302 0.000 1.429 799 I CB -0.043 38.255 38.000 0.497 0.000 1.371 799 I HN 0.245 nan 8.210 nan 0.000 0.569 800 T N 4.497 119.207 114.554 0.259 0.000 2.899 800 T HA 0.312 4.462 4.350 -0.334 0.000 0.284 800 T C -1.803 173.008 174.700 0.185 0.000 1.004 800 T CA -1.658 60.590 62.100 0.247 0.000 1.043 800 T CB 1.447 70.417 68.868 0.170 0.000 1.013 800 T HN 0.311 nan 8.240 nan 0.000 0.518 801 P HA -0.078 nan 4.420 nan 0.000 0.218 801 P C 1.463 178.784 177.300 0.035 0.000 1.148 801 P CA 0.969 64.116 63.100 0.078 0.000 0.822 801 P CB 0.060 31.891 31.700 0.218 0.000 0.784 802 Q N -0.430 119.420 119.800 0.083 0.000 2.123 802 Q HA -0.118 4.022 4.340 -0.334 0.000 0.199 802 Q C 2.032 178.084 176.000 0.087 0.000 0.966 802 Q CA 1.387 57.238 55.803 0.081 0.000 0.845 802 Q CB -0.784 28.012 28.738 0.097 0.000 0.907 802 Q HN 0.396 nan 8.270 nan 0.000 0.439 803 E N -0.419 119.844 120.200 0.106 0.000 2.072 803 E HA -0.165 3.985 4.350 -0.334 0.000 0.191 803 E C 1.577 178.250 176.600 0.123 0.000 0.985 803 E CA 0.834 57.314 56.400 0.132 0.000 0.801 803 E CB -0.210 29.587 29.700 0.161 0.000 0.750 803 E HN 0.305 nan 8.360 nan 0.000 0.452 804 F N 1.715 121.581 119.950 -0.139 0.000 2.069 804 F HA -0.218 4.108 4.527 -0.335 0.000 0.298 804 F C 1.867 177.611 175.800 -0.092 0.000 1.113 804 F CA 1.426 59.257 58.000 -0.282 0.000 1.214 804 F CB -0.325 37.923 39.000 -1.254 0.000 0.978 804 F HN -0.090 nan 8.300 nan 0.000 0.474 805 L N -0.634 120.383 121.223 -0.344 0.000 2.042 805 L HA -0.290 3.850 4.340 -0.334 0.000 0.210 805 L C 2.864 179.679 176.870 -0.092 0.000 1.076 805 L CA 1.551 56.208 54.840 -0.305 0.000 0.749 805 L CB -1.095 40.916 42.059 -0.081 0.000 0.893 805 L HN 0.437 nan 8.230 nan 0.000 0.432 806 C N 0.019 119.354 119.300 0.058 0.000 2.446 806 C HA -0.126 4.133 4.460 -0.334 0.000 0.277 806 C C 2.893 177.995 174.990 0.187 0.000 1.275 806 C CA 0.598 59.762 59.018 0.242 0.000 1.727 806 C CB -0.467 27.461 27.740 0.313 0.000 2.010 806 C HN 0.443 nan 8.230 nan 0.000 0.486 807 M N 0.308 119.958 119.600 0.084 0.000 2.117 807 M HA -0.145 4.135 4.480 -0.334 0.000 0.262 807 M C 2.279 178.470 176.300 -0.183 0.000 1.065 807 M CA 1.936 57.235 55.300 -0.002 0.000 1.114 807 M CB -0.536 32.111 32.600 0.078 0.000 1.361 807 M HN 0.354 nan 8.290 nan 0.000 0.408 808 K N 0.692 120.974 120.400 -0.197 0.000 2.057 808 K HA -0.127 3.992 4.320 -0.334 0.000 0.207 808 K C 1.951 178.547 176.600 -0.007 0.000 1.049 808 K CA 1.491 57.635 56.287 -0.238 0.000 0.931 808 K CB -0.100 32.162 32.500 -0.396 0.000 0.714 808 K HN 0.273 nan 8.250 nan 0.000 0.440 809 A N 1.068 123.982 122.820 0.157 0.000 1.902 809 A HA -0.146 3.974 4.320 -0.334 0.000 0.217 809 A C 2.026 179.607 177.584 -0.004 0.000 1.181 809 A CA 1.384 53.549 52.037 0.213 0.000 0.623 809 A CB -0.652 18.556 19.000 0.347 0.000 0.818 809 A HN 0.393 nan 8.150 nan 0.000 0.443 810 L N -0.327 120.967 121.223 0.119 0.000 2.191 810 L HA -0.054 4.086 4.340 -0.334 0.000 0.212 810 L C 2.129 179.012 176.870 0.023 0.000 1.103 810 L CA 1.368 56.304 54.840 0.159 0.000 0.769 810 L CB -0.471 41.727 42.059 0.232 0.000 0.908 810 L HN 0.403 nan 8.230 nan 0.000 0.438 811 L N -1.279 119.890 121.223 -0.090 0.000 2.191 811 L HA -0.210 3.930 4.340 -0.334 0.000 0.212 811 L C 2.366 179.169 176.870 -0.112 0.000 1.103 811 L CA 0.826 55.587 54.840 -0.133 0.000 0.769 811 L CB -0.441 41.476 42.059 -0.236 0.000 0.908 811 L HN 0.381 nan 8.230 nan 0.000 0.438 812 L N -0.719 120.366 121.223 -0.230 0.000 2.191 812 L HA -0.139 4.000 4.340 -0.334 0.000 0.212 812 L C 0.973 177.599 176.870 -0.407 0.000 1.103 812 L CA 1.727 56.339 54.840 -0.379 0.000 0.769 812 L CB -0.317 41.313 42.059 -0.715 0.000 0.908 812 L HN 0.039 nan 8.230 nan 0.000 0.438 813 F N -1.014 118.973 119.950 0.063 0.000 2.983 813 F HA 0.354 4.681 4.527 -0.334 0.000 0.307 813 F C 1.294 177.220 175.800 0.210 0.000 1.218 813 F CA -0.245 57.825 58.000 0.118 0.000 1.323 813 F CB -0.471 38.342 39.000 -0.313 0.000 0.989 813 F HN -0.079 nan 8.300 nan 0.000 0.509 814 S N 0.717 116.562 115.700 0.242 0.000 2.846 814 S HA 0.391 4.661 4.470 -0.334 0.000 0.249 814 S C -0.049 174.570 174.600 0.031 0.000 1.028 814 S CA -0.163 58.093 58.200 0.094 0.000 1.043 814 S CB 0.280 63.455 63.200 -0.041 0.000 0.990 814 S HN 0.354 nan 8.310 nan 0.000 0.564 815 I N 2.335 122.966 120.570 0.102 0.000 2.586 815 I HA 0.525 4.495 4.170 -0.334 0.000 0.288 815 I C -1.780 174.295 176.117 -0.069 0.000 1.147 815 I CA -1.027 60.267 61.300 -0.010 0.000 1.047 815 I CB 1.246 39.253 38.000 0.012 0.000 1.244 815 I HN 0.187 nan 8.210 nan 0.000 0.429 816 I N 4.696 125.155 120.570 -0.185 0.000 2.969 816 I HA 0.758 4.728 4.170 -0.334 0.000 0.307 816 I C -2.901 173.045 176.117 -0.286 0.000 1.149 816 I CA -2.627 58.503 61.300 -0.282 0.000 1.008 816 I CB 2.066 39.844 38.000 -0.370 0.000 1.232 816 I HN 0.228 nan 8.210 nan 0.000 0.435 817 P HA 0.209 nan 4.420 nan 0.000 0.278 817 P C 0.753 177.962 177.300 -0.151 0.000 1.238 817 P CA -0.431 62.538 63.100 -0.218 0.000 0.794 817 P CB 1.499 33.117 31.700 -0.136 0.000 0.955 818 V N 1.527 121.367 119.914 -0.123 0.000 2.427 818 V HA -0.172 3.748 4.120 -0.334 0.000 0.248 818 V C 1.190 177.240 176.094 -0.074 0.000 1.051 818 V CA 1.887 64.134 62.300 -0.088 0.000 1.048 818 V CB -0.890 30.890 31.823 -0.071 0.000 0.666 818 V HN 0.542 nan 8.190 nan 0.000 0.456 819 D N 0.285 120.642 120.400 -0.072 0.000 2.363 819 D HA 0.275 4.715 4.640 -0.334 0.000 0.226 819 D C 1.105 177.365 176.300 -0.066 0.000 1.020 819 D CA 1.116 55.081 54.000 -0.059 0.000 0.892 819 D CB -0.070 40.700 40.800 -0.049 0.000 0.900 819 D HN 0.517 nan 8.370 nan 0.000 0.531 820 G N 0.138 108.889 108.800 -0.082 0.000 2.716 820 G HA2 -0.219 3.541 3.960 -0.334 0.000 0.686 820 G HA3 -0.219 3.541 3.960 -0.334 0.000 0.686 820 G C -0.347 174.497 174.900 -0.093 0.000 1.337 820 G CA -0.790 44.254 45.100 -0.093 0.000 0.829 820 G HN 0.202 nan 8.290 nan 0.000 0.599 821 L N 1.627 122.782 121.223 -0.113 0.000 2.468 821 L HA 0.316 4.456 4.340 -0.334 0.000 0.254 821 L C 2.062 178.871 176.870 -0.103 0.000 1.171 821 L CA -1.023 53.759 54.840 -0.098 0.000 0.809 821 L CB 0.401 42.394 42.059 -0.111 0.000 1.155 821 L HN 0.599 nan 8.230 nan 0.000 0.473 822 K N 0.749 121.068 120.400 -0.136 0.000 2.074 822 K HA -0.164 3.956 4.320 -0.334 0.000 0.209 822 K C 0.450 176.964 176.600 -0.144 0.000 1.048 822 K CA 1.549 57.706 56.287 -0.217 0.000 0.926 822 K CB -0.426 31.755 32.500 -0.531 0.000 0.713 822 K HN 0.542 nan 8.250 nan 0.000 0.444 823 N N 0.513 119.166 118.700 -0.078 0.000 2.690 823 N HA 0.014 4.554 4.740 -0.334 0.000 0.255 823 N C 0.311 175.778 175.510 -0.071 0.000 1.195 823 N CA -0.100 52.874 53.050 -0.127 0.000 0.790 823 N CB 0.872 39.266 38.487 -0.155 0.000 1.216 823 N HN -0.164 nan 8.380 nan 0.000 0.528 824 Q N 2.081 121.836 119.800 -0.076 0.000 2.124 824 Q HA -0.081 4.059 4.340 -0.334 0.000 0.202 824 Q C 1.188 177.222 176.000 0.058 0.000 0.977 824 Q CA 1.790 57.593 55.803 0.001 0.000 0.850 824 Q CB 0.253 28.968 28.738 -0.037 0.000 0.901 824 Q HN 0.504 nan 8.270 nan 0.000 0.429 825 K N -0.747 119.609 120.400 -0.074 0.000 2.063 825 K HA -0.146 3.974 4.320 -0.334 0.000 0.208 825 K C 1.800 178.455 176.600 0.091 0.000 1.048 825 K CA 1.395 57.652 56.287 -0.050 0.000 0.928 825 K CB -0.268 32.127 32.500 -0.174 0.000 0.713 825 K HN 0.204 nan 8.250 nan 0.000 0.442 826 F N 0.157 120.141 119.950 0.057 0.000 2.216 826 F HA -0.123 4.204 4.527 -0.334 0.000 0.300 826 F C 2.150 177.960 175.800 0.017 0.000 1.085 826 F CA 0.434 58.449 58.000 0.024 0.000 1.326 826 F CB -0.960 38.054 39.000 0.024 0.000 1.027 826 F HN -0.023 nan 8.300 nan 0.000 0.497 827 F N 1.346 121.371 119.950 0.124 0.000 2.146 827 F HA -0.168 4.158 4.527 -0.334 0.000 0.298 827 F C 2.100 177.896 175.800 -0.006 0.000 1.096 827 F CA 1.582 59.605 58.000 0.039 0.000 1.275 827 F CB -0.378 38.661 39.000 0.064 0.000 1.008 827 F HN -0.170 nan 8.300 nan 0.000 0.480 828 D N 0.309 120.827 120.400 0.196 0.000 2.144 828 D HA -0.176 4.264 4.640 -0.334 0.000 0.199 828 D C 2.170 178.439 176.300 -0.051 0.000 0.984 828 D CA 1.123 55.170 54.000 0.079 0.000 0.834 828 D CB -0.422 40.448 40.800 0.116 0.000 0.955 828 D HN 0.340 nan 8.370 nan 0.000 0.465 829 E N 0.459 120.646 120.200 -0.021 0.000 2.051 829 E HA -0.120 4.030 4.350 -0.334 0.000 0.192 829 E C 2.167 178.689 176.600 -0.130 0.000 0.991 829 E CA 0.248 56.624 56.400 -0.040 0.000 0.799 829 E CB -0.338 29.377 29.700 0.026 0.000 0.748 829 E HN 0.177 nan 8.360 nan 0.000 0.449 830 L N 1.461 122.549 121.223 -0.225 0.000 2.046 830 L HA -0.147 3.993 4.340 -0.334 0.000 0.208 830 L C 2.616 179.249 176.870 -0.396 0.000 1.077 830 L CA 1.857 56.488 54.840 -0.348 0.000 0.747 830 L CB -0.515 41.204 42.059 -0.567 0.000 0.896 830 L HN 0.026 nan 8.230 nan 0.000 0.432 831 R N -0.803 119.362 120.500 -0.557 0.000 2.081 831 R HA -0.224 3.916 4.340 -0.334 0.000 0.235 831 R C 2.382 178.636 176.300 -0.076 0.000 1.131 831 R CA 2.082 57.969 56.100 -0.356 0.000 0.960 831 R CB -0.425 29.646 30.300 -0.382 0.000 0.856 831 R HN 0.476 nan 8.270 nan 0.000 0.436 832 M N 0.640 120.191 119.600 -0.082 0.000 2.108 832 M HA -0.192 4.088 4.480 -0.334 0.000 0.261 832 M C 1.269 177.544 176.300 -0.043 0.000 1.066 832 M CA 2.130 57.415 55.300 -0.024 0.000 1.107 832 M CB -0.178 32.403 32.600 -0.032 0.000 1.356 832 M HN 0.290 nan 8.290 nan 0.000 0.406 833 N N -1.218 117.424 118.700 -0.096 0.000 2.244 833 N HA -0.173 4.367 4.740 -0.334 0.000 0.183 833 N C 1.332 176.676 175.510 -0.276 0.000 1.016 833 N CA 1.362 54.298 53.050 -0.189 0.000 0.866 833 N CB -0.157 38.192 38.487 -0.231 0.000 0.980 833 N HN 0.396 nan 8.380 nan 0.000 0.430 834 Y N 0.946 121.150 120.300 -0.159 0.000 2.314 834 Y HA 0.029 4.378 4.550 -0.335 0.000 0.293 834 Y C 1.948 177.844 175.900 -0.005 0.000 1.129 834 Y CA 0.665 58.720 58.100 -0.075 0.000 1.201 834 Y CB 0.035 38.544 38.460 0.083 0.000 0.999 834 Y HN 0.072 nan 8.280 nan 0.000 0.541 835 I N -0.514 120.149 120.570 0.156 0.000 2.353 835 I HA -0.249 3.721 4.170 -0.334 0.000 0.248 835 I C 2.046 178.204 176.117 0.068 0.000 1.119 835 I CA 0.938 62.357 61.300 0.198 0.000 1.417 835 I CB -0.204 37.949 38.000 0.256 0.000 1.078 835 I HN 0.060 nan 8.210 nan 0.000 0.421 836 K N 0.756 121.129 120.400 -0.044 0.000 2.097 836 K HA -0.134 3.986 4.320 -0.334 0.000 0.206 836 K C 1.900 178.408 176.600 -0.153 0.000 1.049 836 K CA 1.153 57.374 56.287 -0.109 0.000 0.933 836 K CB -0.352 32.062 32.500 -0.145 0.000 0.717 836 K HN 0.321 nan 8.250 nan 0.000 0.442 837 E N 0.846 120.885 120.200 -0.269 0.000 2.106 837 E HA -0.148 4.002 4.350 -0.334 0.000 0.192 837 E C 2.054 178.601 176.600 -0.090 0.000 0.984 837 E CA 0.519 56.700 56.400 -0.365 0.000 0.806 837 E CB -0.259 28.854 29.700 -0.978 0.000 0.750 837 E HN 0.096 nan 8.360 nan 0.000 0.458 838 L N 1.877 123.116 121.223 0.027 0.000 2.083 838 L HA -0.156 3.984 4.340 -0.334 0.000 0.209 838 L C 1.560 178.501 176.870 0.118 0.000 1.083 838 L CA 1.770 56.692 54.840 0.136 0.000 0.752 838 L CB -0.440 41.749 42.059 0.216 0.000 0.899 838 L HN -0.095 nan 8.230 nan 0.000 0.433 839 D N -0.436 119.999 120.400 0.058 0.000 2.104 839 D HA -0.192 4.248 4.640 -0.334 0.000 0.194 839 D C 2.339 178.638 176.300 -0.003 0.000 0.994 839 D CA 1.321 55.316 54.000 -0.010 0.000 0.830 839 D CB -0.057 40.682 40.800 -0.102 0.000 0.959 839 D HN 0.350 nan 8.370 nan 0.000 0.452 840 R N 0.055 120.544 120.500 -0.020 0.000 2.075 840 R HA 0.000 4.140 4.340 -0.334 0.000 0.232 840 R C 2.588 178.905 176.300 0.029 0.000 1.126 840 R CA 0.639 56.732 56.100 -0.012 0.000 0.963 840 R CB -0.250 30.025 30.300 -0.041 0.000 0.858 840 R HN 0.241 nan 8.270 nan 0.000 0.435 841 I N 0.637 121.242 120.570 0.059 0.000 2.286 841 I HA -0.290 3.679 4.170 -0.334 0.000 0.248 841 I C 2.200 178.368 176.117 0.086 0.000 1.115 841 I CA 1.373 62.726 61.300 0.089 0.000 1.392 841 I CB -0.212 37.864 38.000 0.125 0.000 1.065 841 I HN 0.154 nan 8.210 nan 0.000 0.418 842 I N 0.477 121.101 120.570 0.090 0.000 2.252 842 I HA -0.173 3.797 4.170 -0.334 0.000 0.245 842 I C 1.810 177.967 176.117 0.066 0.000 1.102 842 I CA 0.410 61.766 61.300 0.094 0.000 1.385 842 I CB -0.414 37.660 38.000 0.122 0.000 1.064 842 I HN 0.148 nan 8.210 nan 0.000 0.414 850 T N 0.285 114.848 114.554 0.015 0.000 2.788 850 T HA -0.106 4.044 4.350 -0.334 0.000 0.268 850 T C 1.774 176.494 174.700 0.033 0.000 1.044 850 T CA 2.160 64.272 62.100 0.020 0.000 1.139 850 T CB -0.552 68.324 68.868 0.013 0.000 0.867 850 T HN 0.491 nan 8.240 nan 0.000 0.454 851 S N -0.077 115.644 115.700 0.034 0.000 2.368 851 S HA -0.137 4.133 4.470 -0.334 0.000 0.225 851 S C 2.343 176.983 174.600 0.065 0.000 1.030 851 S CA 1.216 59.444 58.200 0.047 0.000 0.999 851 S CB -0.764 62.461 63.200 0.041 0.000 0.844 851 S HN 0.667 nan 8.310 nan 0.000 0.459 852 C N 1.104 120.439 119.300 0.057 0.000 2.446 852 C HA 0.029 4.289 4.460 -0.334 0.000 0.277 852 C C 3.064 178.120 174.990 0.110 0.000 1.275 852 C CA 0.976 60.037 59.018 0.071 0.000 1.727 852 C CB -1.573 26.187 27.740 0.033 0.000 2.010 852 C HN 0.606 nan 8.230 nan 0.000 0.486 853 S N 0.200 115.953 115.700 0.089 0.000 2.356 853 S HA -0.206 4.064 4.470 -0.334 0.000 0.223 853 S C 2.017 176.734 174.600 0.194 0.000 1.032 853 S CA 1.342 59.620 58.200 0.130 0.000 1.005 853 S CB -0.431 62.815 63.200 0.076 0.000 0.867 853 S HN 0.645 nan 8.310 nan 0.000 0.449 854 R N 0.976 121.556 120.500 0.134 0.000 2.081 854 R HA -0.090 4.050 4.340 -0.334 0.000 0.235 854 R C 2.438 178.857 176.300 0.198 0.000 1.131 854 R CA 1.377 57.561 56.100 0.140 0.000 0.960 854 R CB -0.146 30.202 30.300 0.080 0.000 0.856 854 R HN 0.096 nan 8.270 nan 0.000 0.436 855 R N 0.104 120.706 120.500 0.171 0.000 2.081 855 R HA -0.132 4.008 4.340 -0.334 0.000 0.235 855 R C 1.948 178.356 176.300 0.180 0.000 1.131 855 R CA 1.643 57.839 56.100 0.160 0.000 0.960 855 R CB -1.057 29.328 30.300 0.140 0.000 0.856 855 R HN 0.290 nan 8.270 nan 0.000 0.436 856 F N -0.152 119.837 119.950 0.065 0.000 2.171 856 F HA -0.194 4.135 4.527 -0.331 0.000 0.300 856 F C 1.890 177.711 175.800 0.035 0.000 1.090 856 F CA 1.589 59.599 58.000 0.017 0.000 1.293 856 F CB -0.592 38.411 39.000 0.005 0.000 1.013 856 F HN 0.175 nan 8.300 nan 0.000 0.486 857 Y N 0.996 121.342 120.300 0.076 0.000 2.145 857 Y HA -0.251 4.093 4.550 -0.343 0.000 0.286 857 Y C 2.468 178.336 175.900 -0.053 0.000 1.145 857 Y CA 2.182 60.304 58.100 0.035 0.000 1.148 857 Y CB -0.666 37.847 38.460 0.088 0.000 0.981 857 Y HN 0.171 nan 8.280 nan 0.000 0.507 858 Q N -0.061 119.767 119.800 0.047 0.000 2.050 858 Q HA -0.190 3.950 4.340 -0.334 0.000 0.202 858 Q C 2.322 178.241 176.000 -0.134 0.000 0.980 858 Q CA 2.090 57.873 55.803 -0.034 0.000 0.840 858 Q CB -0.283 28.499 28.738 0.074 0.000 0.898 858 Q HN 0.512 nan 8.270 nan 0.000 0.424 859 L N 0.378 121.517 121.223 -0.140 0.000 2.056 859 L HA -0.158 3.982 4.340 -0.334 0.000 0.207 859 L C 2.717 179.412 176.870 -0.292 0.000 1.078 859 L CA 1.628 56.371 54.840 -0.162 0.000 0.749 859 L CB -1.119 40.862 42.059 -0.130 0.000 0.901 859 L HN 0.430 nan 8.230 nan 0.000 0.433 860 T N -3.345 110.882 114.554 -0.546 0.000 2.867 860 T HA -0.117 4.032 4.350 -0.334 0.000 0.268 860 T C 1.951 176.553 174.700 -0.164 0.000 1.057 860 T CA 0.531 62.261 62.100 -0.617 0.000 1.136 860 T CB -0.103 68.071 68.868 -1.157 0.000 0.874 860 T HN 0.067 nan 8.240 nan 0.000 0.466 861 K N 0.790 121.037 120.400 -0.256 0.000 2.057 861 K HA 0.127 4.247 4.320 -0.334 0.000 0.206 861 K C 2.231 178.773 176.600 -0.096 0.000 1.050 861 K CA 0.725 56.862 56.287 -0.250 0.000 0.935 861 K CB -0.839 31.366 32.500 -0.492 0.000 0.715 861 K HN 0.322 nan 8.250 nan 0.000 0.439 862 L N 1.377 122.544 121.223 -0.093 0.000 2.046 862 L HA -0.120 4.019 4.340 -0.334 0.000 0.208 862 L C 2.167 179.047 176.870 0.016 0.000 1.077 862 L CA 1.367 56.188 54.840 -0.031 0.000 0.747 862 L CB -0.480 41.564 42.059 -0.024 0.000 0.896 862 L HN 0.076 nan 8.230 nan 0.000 0.432 863 L N -0.781 120.439 121.223 -0.004 0.000 2.012 863 L HA -0.247 3.893 4.340 -0.334 0.000 0.210 863 L C 2.253 179.143 176.870 0.033 0.000 1.073 863 L CA 1.476 56.303 54.840 -0.022 0.000 0.748 863 L CB -0.799 41.270 42.059 0.016 0.000 0.891 863 L HN 0.285 nan 8.230 nan 0.000 0.431 864 D N -0.465 120.013 120.400 0.129 0.000 2.149 864 D HA -0.175 4.265 4.640 -0.334 0.000 0.198 864 D C 2.357 178.762 176.300 0.175 0.000 0.990 864 D CA 1.663 55.785 54.000 0.203 0.000 0.839 864 D CB -0.169 40.858 40.800 0.379 0.000 0.948 864 D HN 0.343 nan 8.370 nan 0.000 0.460 865 S N -0.182 115.580 115.700 0.104 0.000 2.469 865 S HA -0.103 4.167 4.470 -0.334 0.000 0.238 865 S C 2.056 176.693 174.600 0.063 0.000 0.998 865 S CA 0.646 58.890 58.200 0.074 0.000 0.957 865 S CB -0.373 62.845 63.200 0.028 0.000 0.764 865 S HN 0.088 nan 8.310 nan 0.000 0.514 866 V N 1.572 121.518 119.914 0.052 0.000 2.453 866 V HA -0.102 3.818 4.120 -0.334 0.000 0.247 866 V C 2.949 179.051 176.094 0.013 0.000 1.048 866 V CA 1.511 63.836 62.300 0.042 0.000 1.049 866 V CB -0.717 31.126 31.823 0.033 0.000 0.672 866 V HN 0.456 nan 8.190 nan 0.000 0.457 867 Q N -0.214 119.586 119.800 0.001 0.000 2.030 867 Q HA -0.178 3.962 4.340 -0.334 0.000 0.204 867 Q C 0.348 176.392 176.000 0.074 0.000 0.986 867 Q CA 2.124 57.922 55.803 -0.008 0.000 0.843 867 Q CB -2.036 26.608 28.738 -0.156 0.000 0.904 867 Q HN 0.503 nan 8.270 nan 0.000 0.420 868 P HA -0.098 nan 4.420 nan 0.000 0.216 868 P C 1.437 178.770 177.300 0.054 0.000 1.150 868 P CA 1.035 64.200 63.100 0.107 0.000 0.837 868 P CB -0.143 31.615 31.700 0.096 0.000 0.786 869 I N -0.662 119.925 120.570 0.027 0.000 2.202 869 I HA -0.229 3.741 4.170 -0.334 0.000 0.242 869 I C 2.330 178.425 176.117 -0.036 0.000 1.091 869 I CA 1.458 62.756 61.300 -0.003 0.000 1.368 869 I CB -0.933 37.060 38.000 -0.012 0.000 1.058 869 I HN -0.094 nan 8.210 nan 0.000 0.410 870 A N 0.759 123.540 122.820 -0.065 0.000 1.940 870 A HA -0.249 3.871 4.320 -0.334 0.000 0.219 870 A C 2.454 179.928 177.584 -0.183 0.000 1.176 870 A CA 1.718 53.640 52.037 -0.192 0.000 0.631 870 A CB -0.683 18.202 19.000 -0.192 0.000 0.814 870 A HN 0.356 nan 8.150 nan 0.000 0.446 871 R N -0.495 120.014 120.500 0.014 0.000 2.081 871 R HA -0.134 4.006 4.340 -0.334 0.000 0.235 871 R C 1.862 178.240 176.300 0.131 0.000 1.131 871 R CA 1.512 57.695 56.100 0.137 0.000 0.960 871 R CB -0.179 30.200 30.300 0.131 0.000 0.856 871 R HN 0.472 nan 8.270 nan 0.000 0.436 872 E N 0.618 120.868 120.200 0.084 0.000 2.150 872 E HA -0.176 3.974 4.350 -0.334 0.000 0.193 872 E C 2.068 178.755 176.600 0.144 0.000 0.985 872 E CA 0.930 57.394 56.400 0.107 0.000 0.814 872 E CB -0.071 29.670 29.700 0.068 0.000 0.752 872 E HN 0.416 nan 8.360 nan 0.000 0.466 873 L N -0.401 120.862 121.223 0.067 0.000 2.109 873 L HA -0.130 4.009 4.340 -0.334 0.000 0.207 873 L C 2.345 179.345 176.870 0.216 0.000 1.086 873 L CA 0.927 55.820 54.840 0.088 0.000 0.760 873 L CB -0.367 41.649 42.059 -0.072 0.000 0.910 873 L HN 0.207 nan 8.230 nan 0.000 0.437 874 H N -1.303 117.868 119.070 0.168 0.000 2.321 874 H HA -0.235 4.122 4.556 -0.332 0.000 0.300 874 H C 2.323 177.797 175.328 0.243 0.000 1.087 874 H CA 1.286 57.451 56.048 0.196 0.000 1.319 874 H CB 0.259 30.104 29.762 0.137 0.000 1.379 874 H HN 0.190 nan 8.280 nan 0.000 0.501 875 Q N 0.465 120.471 119.800 0.344 0.000 2.084 875 Q HA -0.171 3.968 4.340 -0.334 0.000 0.202 875 Q C 2.015 178.227 176.000 0.353 0.000 0.978 875 Q CA 1.635 57.615 55.803 0.296 0.000 0.844 875 Q CB -0.442 28.428 28.738 0.220 0.000 0.898 875 Q HN 0.500 nan 8.270 nan 0.000 0.426 876 F N 0.040 120.119 119.950 0.215 0.000 2.102 876 F HA -0.085 4.243 4.527 -0.331 0.000 0.298 876 F C 1.915 177.864 175.800 0.248 0.000 1.105 876 F CA 1.584 59.707 58.000 0.204 0.000 1.239 876 F CB -0.574 38.524 39.000 0.163 0.000 0.991 876 F HN 0.145 nan 8.300 nan 0.000 0.474 877 A N 0.047 123.110 122.820 0.405 0.000 1.902 877 A HA -0.200 3.920 4.320 -0.334 0.000 0.217 877 A C 2.124 179.847 177.584 0.232 0.000 1.181 877 A CA 1.587 53.842 52.037 0.363 0.000 0.623 877 A CB -1.595 17.691 19.000 0.476 0.000 0.818 877 A HN 0.566 nan 8.150 nan 0.000 0.443 878 F N 1.364 121.385 119.950 0.119 0.000 2.075 878 F HA -0.191 4.136 4.527 -0.334 0.000 0.297 878 F C 1.799 177.579 175.800 -0.034 0.000 1.113 878 F CA 2.203 60.225 58.000 0.037 0.000 1.218 878 F CB -0.283 38.754 39.000 0.061 0.000 0.984 878 F HN 0.231 nan 8.300 nan 0.000 0.472 879 D N 0.476 120.877 120.400 0.002 0.000 2.123 879 D HA -0.186 4.254 4.640 -0.334 0.000 0.196 879 D C 2.231 178.391 176.300 -0.233 0.000 0.992 879 D CA 1.393 55.309 54.000 -0.139 0.000 0.833 879 D CB -0.656 40.133 40.800 -0.019 0.000 0.954 879 D HN 0.321 nan 8.370 nan 0.000 0.455 880 L N 0.487 121.568 121.223 -0.237 0.000 2.056 880 L HA -0.079 4.061 4.340 -0.334 0.000 0.207 880 L C 2.094 178.895 176.870 -0.114 0.000 1.078 880 L CA 1.156 55.923 54.840 -0.121 0.000 0.749 880 L CB -0.656 41.368 42.059 -0.057 0.000 0.901 880 L HN 0.004 nan 8.230 nan 0.000 0.433 881 L N -0.704 120.284 121.223 -0.392 0.000 2.046 881 L HA -0.185 3.955 4.340 -0.334 0.000 0.208 881 L C 2.304 178.887 176.870 -0.478 0.000 1.077 881 L CA 1.706 56.025 54.840 -0.868 0.000 0.747 881 L CB -0.607 40.924 42.059 -0.880 0.000 0.896 881 L HN 0.218 nan 8.230 nan 0.000 0.432 882 I N 0.461 120.762 120.570 -0.447 0.000 2.361 882 I HA -0.243 3.727 4.170 -0.334 0.000 0.251 882 I C 2.083 178.167 176.117 -0.056 0.000 1.133 882 I CA 1.635 62.751 61.300 -0.307 0.000 1.413 882 I CB -1.215 36.533 38.000 -0.420 0.000 1.073 882 I HN 0.543 nan 8.210 nan 0.000 0.424 883 K N 0.512 120.858 120.400 -0.090 0.000 2.372 883 K HA 0.147 4.267 4.320 -0.334 0.000 0.200 883 K C 1.705 178.239 176.600 -0.109 0.000 1.022 883 K CA 0.514 56.736 56.287 -0.108 0.000 1.125 883 K CB 0.009 32.436 32.500 -0.122 0.000 0.855 883 K HN 0.146 nan 8.250 nan 0.000 0.524 884 S N 2.551 118.277 115.700 0.044 0.000 2.372 884 S HA -0.302 3.968 4.470 -0.334 0.000 0.227 884 S C 2.121 176.791 174.600 0.117 0.000 1.044 884 S CA 1.537 59.831 58.200 0.157 0.000 1.050 884 S CB -1.156 62.176 63.200 0.220 0.000 0.901 884 S HN 0.685 nan 8.310 nan 0.000 0.447 885 H N 0.760 119.847 119.070 0.028 0.000 2.489 885 H HA 0.069 4.425 4.556 -0.334 0.000 0.295 885 H C 1.533 176.880 175.328 0.032 0.000 1.082 885 H CA 1.394 57.458 56.048 0.026 0.000 1.295 885 H CB -0.547 29.215 29.762 0.000 0.000 1.380 885 H HN 0.402 nan 8.280 nan 0.000 0.548 886 M N 1.112 120.453 119.600 -0.431 0.000 2.382 886 M HA 0.098 4.378 4.480 -0.334 0.000 0.247 886 M C 1.583 177.829 176.300 -0.090 0.000 1.104 886 M CA 0.281 55.419 55.300 -0.270 0.000 1.030 886 M CB 0.536 32.907 32.600 -0.383 0.000 1.424 886 M HN 0.285 nan 8.290 nan 0.000 0.486 887 V N -3.887 116.018 119.914 -0.014 0.000 3.427 887 V HA 0.326 4.246 4.120 -0.334 0.000 0.305 887 V C 0.777 176.955 176.094 0.140 0.000 1.412 887 V CA 0.022 62.389 62.300 0.111 0.000 1.086 887 V CB -0.083 31.886 31.823 0.243 0.000 0.964 887 V HN 0.406 nan 8.190 nan 0.000 0.439 888 S N -0.668 115.083 115.700 0.085 0.000 3.561 888 S HA -0.141 4.129 4.470 -0.334 0.000 0.318 888 S C 0.275 174.907 174.600 0.053 0.000 1.181 888 S CA 0.805 59.047 58.200 0.070 0.000 0.916 888 S CB -1.944 61.294 63.200 0.063 0.000 0.966 888 S HN 0.732 nan 8.310 nan 0.000 0.550 889 V N 1.915 121.876 119.914 0.078 0.000 2.439 889 V HA 0.361 4.281 4.120 -0.334 0.000 0.282 889 V C 0.144 176.283 176.094 0.075 0.000 1.039 889 V CA -0.652 61.657 62.300 0.014 0.000 0.913 889 V CB 1.725 33.561 31.823 0.023 0.000 0.983 889 V HN 0.297 nan 8.190 nan 0.000 0.460 890 D N 4.385 124.763 120.400 -0.038 0.000 2.232 890 D HA 0.532 4.972 4.640 -0.334 0.000 0.242 890 D C -0.838 175.410 176.300 -0.088 0.000 1.093 890 D CA 0.001 54.014 54.000 0.021 0.000 0.845 890 D CB 1.070 41.869 40.800 -0.002 0.000 1.124 890 D HN 0.296 nan 8.370 nan 0.000 0.467 891 F N 2.095 122.055 119.950 0.017 0.000 2.411 891 F HA 0.385 4.711 4.527 -0.334 0.000 0.352 891 F C -1.813 173.998 175.800 0.018 0.000 1.123 891 F CA -2.158 55.857 58.000 0.025 0.000 1.044 891 F CB 1.239 40.255 39.000 0.027 0.000 1.135 891 F HN 0.130 nan 8.300 nan 0.000 0.461 892 P HA 0.066 nan 4.420 nan 0.000 0.272 892 P C 0.912 178.265 177.300 0.089 0.000 1.223 892 P CA -0.203 62.946 63.100 0.081 0.000 0.784 892 P CB 0.803 32.529 31.700 0.044 0.000 0.923 893 E N 1.540 121.767 120.200 0.046 0.000 2.055 893 E HA -0.273 3.877 4.350 -0.334 0.000 0.209 893 E C 1.438 178.039 176.600 0.001 0.000 1.036 893 E CA 1.881 58.295 56.400 0.024 0.000 0.849 893 E CB -0.219 29.484 29.700 0.006 0.000 0.767 893 E HN 0.401 nan 8.360 nan 0.000 0.461 894 M N -0.178 119.404 119.600 -0.030 0.000 2.159 894 M HA -0.159 4.121 4.480 -0.334 0.000 0.263 894 M C 2.584 178.814 176.300 -0.117 0.000 1.063 894 M CA 1.405 56.654 55.300 -0.084 0.000 1.110 894 M CB -0.299 32.228 32.600 -0.122 0.000 1.374 894 M HN 0.324 nan 8.290 nan 0.000 0.411 895 M N 0.615 120.172 119.600 -0.072 0.000 2.086 895 M HA -0.156 4.124 4.480 -0.334 0.000 0.261 895 M C 2.320 178.672 176.300 0.087 0.000 1.067 895 M CA 2.058 57.339 55.300 -0.032 0.000 1.116 895 M CB -0.188 32.503 32.600 0.151 0.000 1.348 895 M HN 0.269 nan 8.290 nan 0.000 0.407 896 A N -0.043 122.853 122.820 0.126 0.000 1.940 896 A HA -0.247 3.873 4.320 -0.334 0.000 0.219 896 A C 1.829 179.422 177.584 0.015 0.000 1.176 896 A CA 2.222 54.301 52.037 0.069 0.000 0.631 896 A CB -0.876 18.157 19.000 0.056 0.000 0.814 896 A HN 0.681 nan 8.150 nan 0.000 0.446 897 E N 0.349 120.548 120.200 -0.001 0.000 2.031 897 E HA -0.146 4.004 4.350 -0.334 0.000 0.193 897 E C 1.736 178.332 176.600 -0.008 0.000 0.994 897 E CA 1.651 58.042 56.400 -0.016 0.000 0.800 897 E CB -0.407 29.270 29.700 -0.038 0.000 0.752 897 E HN 0.614 nan 8.360 nan 0.000 0.447 898 I N 0.393 120.943 120.570 -0.034 0.000 2.226 898 I HA -0.256 3.714 4.170 -0.334 0.000 0.245 898 I C 2.306 178.482 176.117 0.098 0.000 1.100 898 I CA 1.094 62.390 61.300 -0.008 0.000 1.374 898 I CB -0.289 37.642 38.000 -0.114 0.000 1.057 898 I HN 0.194 nan 8.210 nan 0.000 0.413 899 I N 0.421 121.076 120.570 0.142 0.000 2.394 899 I HA -0.236 3.734 4.170 -0.334 0.000 0.251 899 I C 2.540 178.771 176.117 0.190 0.000 1.136 899 I CA 1.631 63.060 61.300 0.215 0.000 1.425 899 I CB -0.303 37.830 38.000 0.221 0.000 1.079 899 I HN 0.314 nan 8.210 nan 0.000 0.425 900 S N -0.761 115.002 115.700 0.104 0.000 2.503 900 S HA 0.088 4.358 4.470 -0.334 0.000 0.217 900 S C 1.584 176.240 174.600 0.093 0.000 0.999 900 S CA 0.092 58.353 58.200 0.102 0.000 0.914 900 S CB 0.170 63.380 63.200 0.018 0.000 0.782 900 S HN 0.199 nan 8.310 nan 0.000 0.520 901 V N 0.757 120.712 119.914 0.068 0.000 2.806 901 V HA 0.140 4.059 4.120 -0.334 0.000 0.239 901 V C 2.551 178.686 176.094 0.069 0.000 1.113 901 V CA 0.549 62.880 62.300 0.052 0.000 1.137 901 V CB -0.186 31.651 31.823 0.024 0.000 0.865 901 V HN 0.314 nan 8.190 nan 0.000 0.482 902 Q N -0.073 119.776 119.800 0.082 0.000 2.200 902 Q HA 0.066 4.206 4.340 -0.334 0.000 0.197 902 Q C 2.367 178.442 176.000 0.125 0.000 0.953 902 Q CA 1.054 56.946 55.803 0.148 0.000 0.851 902 Q CB -0.332 28.472 28.738 0.111 0.000 0.938 902 Q HN 0.475 nan 8.270 nan 0.000 0.488 903 V N 2.222 122.176 119.914 0.068 0.000 2.380 903 V HA -0.199 3.721 4.120 -0.334 0.000 0.251 903 V C -0.770 175.250 176.094 -0.124 0.000 1.063 903 V CA 1.992 64.248 62.300 -0.073 0.000 1.055 903 V CB -1.670 30.169 31.823 0.025 0.000 0.657 903 V HN 0.211 nan 8.190 nan 0.000 0.455 904 P HA -0.098 nan 4.420 nan 0.000 0.223 904 P C 1.533 178.753 177.300 -0.133 0.000 1.151 904 P CA 1.154 64.143 63.100 -0.185 0.000 0.787 904 P CB -0.032 31.613 31.700 -0.091 0.000 0.788 905 K N -0.720 119.638 120.400 -0.070 0.000 2.097 905 K HA -0.038 4.082 4.320 -0.334 0.000 0.205 905 K C 1.960 178.479 176.600 -0.136 0.000 1.050 905 K CA 1.085 57.326 56.287 -0.076 0.000 0.938 905 K CB -0.417 32.072 32.500 -0.018 0.000 0.718 905 K HN 0.191 nan 8.250 nan 0.000 0.442 906 I N 1.013 121.488 120.570 -0.158 0.000 2.233 906 I HA -0.242 3.728 4.170 -0.334 0.000 0.243 906 I C 2.080 178.122 176.117 -0.124 0.000 1.093 906 I CA 1.076 62.275 61.300 -0.168 0.000 1.380 906 I CB -0.188 37.695 38.000 -0.194 0.000 1.067 906 I HN 0.093 nan 8.210 nan 0.000 0.413 907 L N 0.475 121.608 121.223 -0.151 0.000 2.191 907 L HA -0.146 3.993 4.340 -0.334 0.000 0.212 907 L C 2.398 179.192 176.870 -0.127 0.000 1.103 907 L CA 1.385 56.140 54.840 -0.142 0.000 0.769 907 L CB -0.582 41.328 42.059 -0.249 0.000 0.908 907 L HN 0.360 nan 8.230 nan 0.000 0.438 908 S N -1.166 114.457 115.700 -0.129 0.000 2.575 908 S HA 0.213 4.483 4.470 -0.334 0.000 0.215 908 S C 1.479 176.035 174.600 -0.074 0.000 0.966 908 S CA 0.289 58.431 58.200 -0.097 0.000 0.911 908 S CB 0.565 63.709 63.200 -0.093 0.000 0.780 908 S HN 0.517 nan 8.310 nan 0.000 0.514 909 G N 1.688 110.442 108.800 -0.077 0.000 2.159 909 G HA2 -0.294 3.466 3.960 -0.334 0.000 0.256 909 G HA3 -0.294 3.466 3.960 -0.334 0.000 0.256 909 G C 0.765 175.618 174.900 -0.079 0.000 0.977 909 G CA 0.498 45.559 45.100 -0.065 0.000 0.652 909 G HN 0.545 nan 8.290 nan 0.000 0.531 910 K N -0.801 119.541 120.400 -0.097 0.000 2.167 910 K HA 0.277 4.397 4.320 -0.334 0.000 0.203 910 K C 0.769 177.275 176.600 -0.156 0.000 1.052 910 K CA 1.136 57.360 56.287 -0.104 0.000 0.956 910 K CB 0.461 32.907 32.500 -0.090 0.000 0.735 910 K HN 0.312 nan 8.250 nan 0.000 0.451 911 V N 2.310 122.096 119.914 -0.213 0.000 2.448 911 V HA 0.246 4.166 4.120 -0.334 0.000 0.295 911 V C -0.589 175.367 176.094 -0.230 0.000 1.025 911 V CA -0.823 61.276 62.300 -0.335 0.000 0.859 911 V CB 1.607 33.045 31.823 -0.642 0.000 0.988 911 V HN 0.085 nan 8.190 nan 0.000 0.431 912 K N 5.707 125.996 120.400 -0.186 0.000 2.435 912 K HA 0.591 4.711 4.320 -0.334 0.000 0.251 912 K C -2.857 173.682 176.600 -0.102 0.000 0.954 912 K CA -1.854 54.373 56.287 -0.099 0.000 0.820 912 K CB 3.001 35.477 32.500 -0.041 0.000 1.292 912 K HN 0.356 nan 8.250 nan 0.000 0.436 913 P HA 0.217 nan 4.420 nan 0.000 0.274 913 P C -0.581 176.589 177.300 -0.216 0.000 1.237 913 P CA -0.229 62.744 63.100 -0.211 0.000 0.793 913 P CB 0.710 32.176 31.700 -0.389 0.000 0.977 914 I N 2.324 122.748 120.570 -0.245 0.000 2.306 914 I HA 0.219 4.189 4.170 -0.334 0.000 0.288 914 I C 0.132 176.054 176.117 -0.324 0.000 1.036 914 I CA -0.670 60.514 61.300 -0.193 0.000 1.221 914 I CB -0.041 37.873 38.000 -0.145 0.000 1.385 914 I HN 0.259 nan 8.210 nan 0.000 0.472 915 Y N 4.781 125.001 120.300 -0.133 0.000 2.320 915 Y HA 0.221 4.569 4.550 -0.336 0.000 0.324 915 Y C 0.731 176.527 175.900 -0.173 0.000 1.190 915 Y CA -0.143 57.898 58.100 -0.099 0.000 1.215 915 Y CB 0.923 39.383 38.460 -0.000 0.000 1.221 915 Y HN 0.418 nan 8.280 nan 0.000 0.486 916 F N -0.479 119.533 119.950 0.103 0.000 2.270 916 F HA -0.037 4.290 4.527 -0.333 0.000 0.295 916 F C 1.190 176.836 175.800 -0.256 0.000 1.087 916 F CA 0.932 58.865 58.000 -0.113 0.000 1.365 916 F CB 0.054 38.908 39.000 -0.243 0.000 1.056 916 F HN 0.489 nan 8.300 nan 0.000 0.506 917 H N 0.000 119.232 119.070 0.270 0.000 2.539 917 H HA 0.000 4.360 4.556 -0.327 0.000 0.296 917 H CA 0.000 56.140 56.048 0.153 0.000 1.023 917 H CB 0.000 29.820 29.762 0.096 0.000 1.292 917 H HN 0.000 nan 8.280 nan 0.000 0.496