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 2piv_1_A DATA FIRST_RESID 670 DATA SEQUENCE QPIFLNVLEA IEPGVVCAGH DNNQPDSFAA LLSSLNELGE RQLVHVVKWA DATA SEQUENCE KALPGFRNLH VDDQMAVIQY SWMGLMVFAM GWRSFTNVNS RMLYFAPDLV DATA SEQUENCE FNEYRMHKSR MYSQCVRMRH LSQEFGWLQI TPQEFLCMKA LLLFSIIPVD DATA SEQUENCE GLKNQKFFDE LRMNYIKELD RIIACKRKNP TSCSRRFYQL TKLLDSVQPI DATA SEQUENCE ARELHQFTFD LLIKSHMVSV DFPEMMAEII SVQVPKILSG KVKPIYFHT 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 670 Q HA 0.000 nan 4.340 nan 0.000 0.214 670 Q C 0.000 176.027 176.000 0.045 0.000 1.003 670 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 670 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 671 P HA 0.423 nan 4.420 nan 0.000 0.273 671 P C 0.436 177.779 177.300 0.072 0.000 1.250 671 P CA -0.490 62.651 63.100 0.068 0.000 0.793 671 P CB 0.543 32.296 31.700 0.089 0.000 1.011 672 I N -0.646 119.966 120.570 0.071 0.000 2.163 672 I HA -0.228 3.773 4.170 -0.281 0.000 0.243 672 I C 2.312 178.475 176.117 0.076 0.000 1.085 672 I CA 1.372 62.707 61.300 0.060 0.000 1.347 672 I CB -1.529 36.502 38.000 0.052 0.000 1.044 672 I HN 0.305 nan 8.210 nan 0.000 0.408 673 F N 1.496 121.426 119.950 -0.033 0.000 2.091 673 F HA -0.279 4.078 4.527 -0.282 0.000 0.299 673 F C 2.366 178.158 175.800 -0.013 0.000 1.103 673 F CA 1.640 59.611 58.000 -0.048 0.000 1.228 673 F CB -0.464 38.484 39.000 -0.087 0.000 0.984 673 F HN -0.017 nan 8.300 nan 0.000 0.477 674 L N 0.817 122.032 121.223 -0.013 0.000 2.093 674 L HA -0.201 3.970 4.340 -0.281 0.000 0.208 674 L C 2.135 178.949 176.870 -0.093 0.000 1.085 674 L CA 1.633 56.425 54.840 -0.080 0.000 0.755 674 L CB -1.104 40.986 42.059 0.052 0.000 0.904 674 L HN 0.085 nan 8.230 nan 0.000 0.435 675 N N -0.730 117.943 118.700 -0.044 0.000 2.104 675 N HA -0.159 4.412 4.740 -0.281 0.000 0.190 675 N C 1.870 177.346 175.510 -0.057 0.000 1.024 675 N CA 1.678 54.710 53.050 -0.030 0.000 0.853 675 N CB -0.439 38.044 38.487 -0.007 0.000 1.008 675 N HN 0.232 nan 8.380 nan 0.000 0.424 676 V N 1.792 121.644 119.914 -0.103 0.000 2.295 676 V HA -0.160 3.791 4.120 -0.281 0.000 0.246 676 V C 2.447 178.466 176.094 -0.126 0.000 1.049 676 V CA 1.156 63.389 62.300 -0.112 0.000 1.024 676 V CB -0.577 31.163 31.823 -0.138 0.000 0.648 676 V HN 0.241 nan 8.190 nan 0.000 0.447 677 L N -0.098 120.986 121.223 -0.231 0.000 2.042 677 L HA -0.216 3.955 4.340 -0.281 0.000 0.210 677 L C 2.594 179.459 176.870 -0.008 0.000 1.076 677 L CA 1.876 56.630 54.840 -0.144 0.000 0.749 677 L CB -0.728 41.177 42.059 -0.258 0.000 0.893 677 L HN 0.450 nan 8.230 nan 0.000 0.432 678 E N 0.077 120.262 120.200 -0.023 0.000 2.208 678 E HA -0.114 4.067 4.350 -0.281 0.000 0.193 678 E C 2.244 178.868 176.600 0.040 0.000 0.988 678 E CA 0.913 57.327 56.400 0.024 0.000 0.828 678 E CB -0.066 29.645 29.700 0.018 0.000 0.763 678 E HN 0.486 nan 8.360 nan 0.000 0.478 679 A N 1.815 124.650 122.820 0.025 0.000 1.930 679 A HA -0.063 4.089 4.320 -0.281 0.000 0.215 679 A C 2.242 179.865 177.584 0.064 0.000 1.176 679 A CA 0.743 52.801 52.037 0.035 0.000 0.632 679 A CB -0.559 18.450 19.000 0.015 0.000 0.819 679 A HN 0.357 nan 8.150 nan 0.000 0.445 680 I N -2.626 117.995 120.570 0.085 0.000 3.578 680 I HA 0.179 4.180 4.170 -0.281 0.000 0.295 680 I C 0.571 176.857 176.117 0.281 0.000 1.280 680 I CA 0.011 61.402 61.300 0.152 0.000 1.347 680 I CB -0.250 37.809 38.000 0.099 0.000 1.051 680 I HN 0.077 nan 8.210 nan 0.000 0.460 681 E N 4.027 124.356 120.200 0.214 0.000 2.498 681 E HA 0.140 4.322 4.350 -0.281 0.000 0.252 681 E C -2.075 174.590 176.600 0.110 0.000 1.025 681 E CA -1.563 54.931 56.400 0.157 0.000 0.938 681 E CB 0.052 29.815 29.700 0.105 0.000 0.947 681 E HN 0.262 nan 8.360 nan 0.000 0.478 682 P HA 0.085 nan 4.420 nan 0.000 0.266 682 P C -0.012 177.303 177.300 0.025 0.000 1.193 682 P CA 0.189 63.334 63.100 0.075 0.000 0.770 682 P CB 0.884 32.586 31.700 0.002 0.000 0.836 683 G N 0.961 109.783 108.800 0.036 0.000 2.510 683 G HA2 0.339 4.130 3.960 -0.281 0.000 0.280 683 G HA3 0.339 4.130 3.960 -0.281 0.000 0.280 683 G C -0.528 174.338 174.900 -0.056 0.000 1.386 683 G CA -0.619 44.485 45.100 0.007 0.000 1.047 683 G HN 0.393 nan 8.290 nan 0.000 0.527 684 V N -0.419 119.477 119.914 -0.030 0.000 2.655 684 V HA 0.259 4.210 4.120 -0.281 0.000 0.300 684 V C 0.108 176.158 176.094 -0.073 0.000 1.044 684 V CA -0.021 62.261 62.300 -0.030 0.000 1.095 684 V CB 1.064 32.894 31.823 0.011 0.000 0.952 684 V HN 0.348 nan 8.190 nan 0.000 0.485 685 V N 4.421 124.281 119.914 -0.089 0.000 2.483 685 V HA 0.326 4.277 4.120 -0.281 0.000 0.297 685 V C -0.039 176.035 176.094 -0.033 0.000 1.027 685 V CA -0.598 61.634 62.300 -0.113 0.000 0.855 685 V CB 1.641 33.322 31.823 -0.237 0.000 0.995 685 V HN 1.019 nan 8.190 nan 0.000 0.424 686 C N 3.103 122.398 119.300 -0.008 0.000 2.459 686 C HA 0.597 4.889 4.460 -0.281 0.000 0.374 686 C C 1.731 176.725 174.990 0.006 0.000 1.241 686 C CA 0.158 59.179 59.018 0.004 0.000 2.352 686 C CB 1.059 28.807 27.740 0.013 0.000 2.490 686 C HN 1.021 nan 8.230 nan 0.000 0.583 687 A N 1.095 123.921 122.820 0.009 0.000 2.147 687 A HA 0.442 4.593 4.320 -0.281 0.000 0.211 687 A C 1.764 179.365 177.584 0.028 0.000 1.160 687 A CA 0.992 53.034 52.037 0.009 0.000 0.781 687 A CB -0.779 18.219 19.000 -0.003 0.000 0.842 687 A HN 2.117 nan 8.150 nan 0.000 0.475 688 G N -0.857 107.965 108.800 0.037 0.000 2.147 688 G HA2 -0.304 3.487 3.960 -0.281 0.000 0.244 688 G HA3 -0.304 3.487 3.960 -0.281 0.000 0.244 688 G C 0.077 175.002 174.900 0.042 0.000 1.005 688 G CA 0.561 45.678 45.100 0.027 0.000 0.713 688 G HN 1.067 nan 8.290 nan 0.000 0.515 689 H N 0.611 119.666 119.070 -0.025 0.000 2.683 689 H HA 0.480 4.868 4.556 -0.280 0.000 0.339 689 H C 0.122 175.440 175.328 -0.016 0.000 1.081 689 H CA 0.040 56.074 56.048 -0.023 0.000 1.432 689 H CB 1.053 30.806 29.762 -0.016 0.000 1.462 689 H HN 0.121 nan 8.280 nan 0.000 0.557 690 D N 3.456 123.465 120.400 -0.651 0.000 2.453 690 D HA 0.018 4.490 4.640 -0.281 0.000 0.223 690 D C 0.217 176.162 176.300 -0.592 0.000 1.183 690 D CA -0.155 53.569 54.000 -0.460 0.000 0.933 690 D CB -0.194 40.439 40.800 -0.278 0.000 1.038 690 D HN 0.556 nan 8.370 nan 0.000 0.513 691 N N 2.817 121.326 118.700 -0.319 0.000 2.635 691 N HA -0.174 4.397 4.740 -0.281 0.000 0.191 691 N C 0.948 176.419 175.510 -0.065 0.000 1.155 691 N CA 0.290 53.284 53.050 -0.092 0.000 0.927 691 N CB 0.062 38.568 38.487 0.032 0.000 0.976 691 N HN 0.466 nan 8.380 nan 0.000 0.448 692 N N 0.529 119.167 118.700 -0.102 0.000 2.467 692 N HA -0.056 4.515 4.740 -0.281 0.000 0.184 692 N C -0.204 175.276 175.510 -0.049 0.000 1.106 692 N CA 0.466 53.481 53.050 -0.059 0.000 0.892 692 N CB 0.305 38.757 38.487 -0.058 0.000 0.969 692 N HN 0.054 nan 8.380 nan 0.000 0.454 693 Q N 0.713 120.470 119.800 -0.072 0.000 2.245 693 Q HA 0.399 4.570 4.340 -0.281 0.000 0.256 693 Q C -2.301 173.716 176.000 0.028 0.000 0.942 693 Q CA -2.026 53.759 55.803 -0.030 0.000 0.896 693 Q CB 1.031 29.737 28.738 -0.054 0.000 1.272 693 Q HN 0.161 nan 8.270 nan 0.000 0.442 694 P HA -0.029 nan 4.420 nan 0.000 0.267 694 P C -0.789 176.580 177.300 0.115 0.000 1.200 694 P CA 0.044 63.192 63.100 0.081 0.000 0.772 694 P CB 0.492 32.236 31.700 0.073 0.000 0.855 695 D N 1.253 121.746 120.400 0.155 0.000 2.398 695 D HA 0.073 4.545 4.640 -0.281 0.000 0.250 695 D C 0.373 176.722 176.300 0.083 0.000 1.287 695 D CA 0.491 54.562 54.000 0.119 0.000 0.992 695 D CB -0.144 40.737 40.800 0.135 0.000 1.071 695 D HN 0.269 nan 8.370 nan 0.000 0.514 696 S N 0.915 116.660 115.700 0.075 0.000 2.638 696 S HA 0.291 4.593 4.470 -0.281 0.000 0.298 696 S C 0.950 175.604 174.600 0.091 0.000 1.111 696 S CA -0.870 57.383 58.200 0.089 0.000 1.027 696 S CB 1.509 64.764 63.200 0.092 0.000 1.064 696 S HN 0.261 nan 8.310 nan 0.000 0.525 697 F N 2.287 122.233 119.950 -0.007 0.000 2.095 697 F HA -0.033 4.325 4.527 -0.282 0.000 0.298 697 F C 2.421 178.231 175.800 0.018 0.000 1.104 697 F CA 2.037 60.039 58.000 0.003 0.000 1.232 697 F CB -1.069 37.939 39.000 0.013 0.000 0.987 697 F HN 0.792 nan 8.300 nan 0.000 0.475 698 A N 0.457 123.238 122.820 -0.065 0.000 1.883 698 A HA -0.097 4.054 4.320 -0.281 0.000 0.217 698 A C 2.447 179.935 177.584 -0.161 0.000 1.186 698 A CA 2.228 54.168 52.037 -0.161 0.000 0.624 698 A CB -1.654 17.351 19.000 0.009 0.000 0.822 698 A HN 0.555 nan 8.150 nan 0.000 0.444 699 A N -0.450 122.338 122.820 -0.054 0.000 1.898 699 A HA 0.014 4.165 4.320 -0.281 0.000 0.216 699 A C 2.200 179.773 177.584 -0.018 0.000 1.181 699 A CA 1.427 53.471 52.037 0.012 0.000 0.620 699 A CB -0.583 18.479 19.000 0.103 0.000 0.819 699 A HN 0.468 nan 8.150 nan 0.000 0.442 700 L N -0.648 120.519 121.223 -0.093 0.000 2.017 700 L HA -0.151 4.020 4.340 -0.281 0.000 0.208 700 L C 2.466 179.221 176.870 -0.191 0.000 1.073 700 L CA 0.796 55.542 54.840 -0.157 0.000 0.745 700 L CB -0.476 41.515 42.059 -0.113 0.000 0.894 700 L HN 0.298 nan 8.230 nan 0.000 0.432 701 L N -0.773 120.262 121.223 -0.313 0.000 2.156 701 L HA -0.120 4.052 4.340 -0.281 0.000 0.208 701 L C 2.665 179.318 176.870 -0.362 0.000 1.095 701 L CA 1.382 55.998 54.840 -0.372 0.000 0.770 701 L CB -1.010 40.691 42.059 -0.595 0.000 0.914 701 L HN 0.234 nan 8.230 nan 0.000 0.439 702 S N -0.448 115.070 115.700 -0.304 0.000 2.368 702 S HA -0.134 4.167 4.470 -0.281 0.000 0.225 702 S C 2.182 176.668 174.600 -0.189 0.000 1.030 702 S CA 1.414 59.462 58.200 -0.252 0.000 0.999 702 S CB 0.039 63.149 63.200 -0.149 0.000 0.844 702 S HN 0.392 nan 8.310 nan 0.000 0.459 703 S N 1.487 117.111 115.700 -0.127 0.000 2.383 703 S HA 0.108 4.409 4.470 -0.281 0.000 0.227 703 S C 1.768 176.268 174.600 -0.166 0.000 1.026 703 S CA 0.662 58.814 58.200 -0.081 0.000 0.981 703 S CB -0.329 62.866 63.200 -0.008 0.000 0.818 703 S HN 0.350 nan 8.310 nan 0.000 0.472 704 L N 1.631 122.701 121.223 -0.255 0.000 2.083 704 L HA -0.139 4.032 4.340 -0.281 0.000 0.209 704 L C 2.102 178.831 176.870 -0.234 0.000 1.083 704 L CA 0.865 55.512 54.840 -0.321 0.000 0.752 704 L CB -0.539 41.265 42.059 -0.426 0.000 0.899 704 L HN 0.279 nan 8.230 nan 0.000 0.433 705 N N -0.279 118.262 118.700 -0.266 0.000 2.171 705 N HA -0.194 4.377 4.740 -0.281 0.000 0.184 705 N C 1.793 177.205 175.510 -0.163 0.000 1.021 705 N CA 1.008 53.901 53.050 -0.263 0.000 0.854 705 N CB -0.165 38.024 38.487 -0.497 0.000 0.994 705 N HN 0.231 nan 8.380 nan 0.000 0.426 706 E N 1.128 121.243 120.200 -0.142 0.000 2.110 706 E HA -0.109 4.072 4.350 -0.281 0.000 0.193 706 E C 1.834 178.400 176.600 -0.058 0.000 0.988 706 E CA 0.572 56.923 56.400 -0.082 0.000 0.804 706 E CB -0.423 29.242 29.700 -0.059 0.000 0.745 706 E HN 0.216 nan 8.360 nan 0.000 0.458 707 L N -0.106 121.075 121.223 -0.069 0.000 2.056 707 L HA 0.070 4.241 4.340 -0.281 0.000 0.207 707 L C 2.193 179.050 176.870 -0.020 0.000 1.078 707 L CA 2.367 57.182 54.840 -0.043 0.000 0.749 707 L CB -1.077 40.941 42.059 -0.068 0.000 0.901 707 L HN 0.235 nan 8.230 nan 0.000 0.433 708 G N -1.184 107.597 108.800 -0.032 0.000 2.418 708 G HA2 -0.342 3.449 3.960 -0.281 0.000 0.217 708 G HA3 -0.342 3.449 3.960 -0.281 0.000 0.217 708 G C 1.478 176.348 174.900 -0.050 0.000 1.158 708 G CA 0.898 45.999 45.100 0.001 0.000 0.771 708 G HN 0.484 nan 8.290 nan 0.000 0.545 709 E N 0.560 120.719 120.200 -0.068 0.000 2.051 709 E HA -0.092 4.089 4.350 -0.281 0.000 0.192 709 E C 2.656 179.246 176.600 -0.016 0.000 0.991 709 E CA 1.092 57.451 56.400 -0.068 0.000 0.799 709 E CB -0.160 29.508 29.700 -0.053 0.000 0.748 709 E HN 0.426 nan 8.360 nan 0.000 0.449 710 R N -0.201 120.309 120.500 0.016 0.000 2.073 710 R HA -0.111 4.061 4.340 -0.281 0.000 0.234 710 R C 2.530 178.927 176.300 0.162 0.000 1.134 710 R CA 1.462 57.611 56.100 0.082 0.000 0.952 710 R CB -0.307 30.036 30.300 0.071 0.000 0.850 710 R HN 0.257 nan 8.270 nan 0.000 0.433 711 Q N 0.636 120.492 119.800 0.094 0.000 2.170 711 Q HA -0.144 4.027 4.340 -0.281 0.000 0.203 711 Q C 2.173 178.251 176.000 0.130 0.000 0.976 711 Q CA 0.996 56.860 55.803 0.101 0.000 0.858 711 Q CB -0.231 28.544 28.738 0.062 0.000 0.907 711 Q HN 0.210 nan 8.270 nan 0.000 0.433 712 L N 0.093 121.355 121.223 0.064 0.000 2.046 712 L HA -0.148 4.023 4.340 -0.281 0.000 0.208 712 L C 2.214 179.114 176.870 0.051 0.000 1.077 712 L CA 1.268 56.121 54.840 0.021 0.000 0.747 712 L CB -0.573 41.420 42.059 -0.109 0.000 0.896 712 L HN -0.055 nan 8.230 nan 0.000 0.432 713 V N -0.747 119.199 119.914 0.053 0.000 2.343 713 V HA -0.344 3.607 4.120 -0.281 0.000 0.247 713 V C 2.404 178.497 176.094 -0.001 0.000 1.051 713 V CA 2.145 64.448 62.300 0.004 0.000 1.036 713 V CB -0.946 30.851 31.823 -0.043 0.000 0.654 713 V HN 0.550 nan 8.190 nan 0.000 0.451 714 H N -0.751 118.342 119.070 0.039 0.000 2.357 714 H HA -0.077 4.310 4.556 -0.280 0.000 0.301 714 H C 2.195 177.589 175.328 0.110 0.000 1.082 714 H CA 1.655 57.740 56.048 0.062 0.000 1.342 714 H CB -0.410 29.373 29.762 0.035 0.000 1.389 714 H HN 0.206 nan 8.280 nan 0.000 0.511 715 V N 0.034 120.078 119.914 0.217 0.000 2.332 715 V HA -0.255 3.696 4.120 -0.281 0.000 0.248 715 V C 2.358 178.597 176.094 0.240 0.000 1.055 715 V CA 1.613 64.052 62.300 0.232 0.000 1.038 715 V CB -0.598 31.329 31.823 0.174 0.000 0.651 715 V HN 0.268 nan 8.190 nan 0.000 0.450 716 V N -0.115 119.877 119.914 0.131 0.000 2.287 716 V HA -0.314 3.637 4.120 -0.281 0.000 0.248 716 V C 2.423 178.549 176.094 0.053 0.000 1.053 716 V CA 2.296 64.640 62.300 0.074 0.000 1.027 716 V CB -0.768 31.085 31.823 0.049 0.000 0.646 716 V HN 0.560 nan 8.190 nan 0.000 0.447 717 K N -1.212 119.228 120.400 0.068 0.000 2.057 717 K HA -0.242 3.909 4.320 -0.281 0.000 0.207 717 K C 1.955 178.598 176.600 0.071 0.000 1.049 717 K CA 1.937 58.255 56.287 0.050 0.000 0.931 717 K CB -0.375 32.142 32.500 0.028 0.000 0.714 717 K HN 0.615 nan 8.250 nan 0.000 0.440 718 W N 1.907 123.175 121.300 -0.053 0.000 2.333 718 W HA -0.259 4.233 4.660 -0.280 0.000 0.316 718 W C 2.223 178.643 176.519 -0.165 0.000 1.215 718 W CA 2.269 59.571 57.345 -0.072 0.000 1.278 718 W CB -0.498 28.934 29.460 -0.047 0.000 1.154 718 W HN 0.083 nan 8.180 nan 0.000 0.486 719 A N 0.763 123.349 122.820 -0.389 0.000 1.865 719 A HA -0.246 3.906 4.320 -0.281 0.000 0.217 719 A C 1.951 178.982 177.584 -0.922 0.000 1.191 719 A CA 2.215 53.636 52.037 -1.028 0.000 0.623 719 A CB -0.923 17.495 19.000 -0.971 0.000 0.826 719 A HN 0.401 nan 8.150 nan 0.000 0.444 720 K N -0.332 119.843 120.400 -0.375 0.000 2.360 720 K HA 0.007 4.159 4.320 -0.281 0.000 0.201 720 K C 1.626 178.220 176.600 -0.010 0.000 1.046 720 K CA 0.817 57.124 56.287 0.033 0.000 0.945 720 K CB -0.212 32.349 32.500 0.102 0.000 0.750 720 K HN 0.465 nan 8.250 nan 0.000 0.464 721 A N 0.621 123.348 122.820 -0.155 0.000 2.308 721 A HA 0.161 4.312 4.320 -0.281 0.000 0.217 721 A C 0.594 178.079 177.584 -0.164 0.000 1.216 721 A CA -0.194 51.773 52.037 -0.117 0.000 0.864 721 A CB 0.108 19.049 19.000 -0.098 0.000 0.902 721 A HN 0.091 nan 8.150 nan 0.000 0.499 722 L N 1.189 122.248 121.223 -0.273 0.000 2.380 722 L HA 0.235 4.406 4.340 -0.281 0.000 0.273 722 L C -2.291 174.644 176.870 0.109 0.000 1.138 722 L CA -1.986 52.747 54.840 -0.179 0.000 0.832 722 L CB 0.830 42.666 42.059 -0.371 0.000 1.124 722 L HN 0.026 nan 8.230 nan 0.000 0.454 723 P HA -0.007 nan 4.420 nan 0.000 0.260 723 P C 0.709 178.169 177.300 0.265 0.000 1.185 723 P CA 0.890 64.109 63.100 0.197 0.000 0.763 723 P CB 0.582 32.405 31.700 0.205 0.000 0.776 724 G N 2.989 111.882 108.800 0.155 0.000 2.205 724 G HA2 -0.394 3.397 3.960 -0.281 0.000 0.261 724 G HA3 -0.394 3.397 3.960 -0.281 0.000 0.261 724 G C 0.874 175.858 174.900 0.140 0.000 0.980 724 G CA 0.239 45.401 45.100 0.104 0.000 0.632 724 G HN 0.486 nan 8.290 nan 0.000 0.533 725 F N 1.796 121.802 119.950 0.094 0.000 2.095 725 F HA -0.004 4.355 4.527 -0.281 0.000 0.298 725 F C 2.684 178.523 175.800 0.065 0.000 1.104 725 F CA 2.365 60.433 58.000 0.114 0.000 1.232 725 F CB -0.223 38.821 39.000 0.072 0.000 0.987 725 F HN 0.212 nan 8.300 nan 0.000 0.475 726 R N 0.063 120.601 120.500 0.063 0.000 2.293 726 R HA -0.194 3.977 4.340 -0.281 0.000 0.219 726 R C 1.728 177.953 176.300 -0.124 0.000 1.091 726 R CA 1.145 57.214 56.100 -0.051 0.000 1.004 726 R CB -0.893 29.419 30.300 0.020 0.000 0.865 726 R HN 0.464 nan 8.270 nan 0.000 0.469 727 N N 0.724 119.342 118.700 -0.137 0.000 2.396 727 N HA -0.078 4.494 4.740 -0.281 0.000 0.180 727 N C 0.212 175.601 175.510 -0.202 0.000 1.028 727 N CA 0.481 53.397 53.050 -0.222 0.000 0.893 727 N CB 0.104 38.419 38.487 -0.287 0.000 0.967 727 N HN 0.061 nan 8.380 nan 0.000 0.440 728 L N 0.704 121.838 121.223 -0.149 0.000 2.436 728 L HA 0.105 4.276 4.340 -0.281 0.000 0.265 728 L C 0.966 177.844 176.870 0.014 0.000 1.168 728 L CA -0.743 54.090 54.840 -0.010 0.000 0.815 728 L CB 0.317 42.315 42.059 -0.102 0.000 1.109 728 L HN 0.356 nan 8.230 nan 0.000 0.462 729 H N 1.262 120.365 119.070 0.056 0.000 3.001 729 H HA -0.062 4.325 4.556 -0.281 0.000 0.334 729 H C 0.915 176.226 175.328 -0.028 0.000 1.034 729 H CA 0.472 56.540 56.048 0.033 0.000 1.420 729 H CB 1.476 31.270 29.762 0.054 0.000 1.405 729 H HN 0.501 nan 8.280 nan 0.000 0.593 730 V N 5.069 124.866 119.914 -0.195 0.000 2.317 730 V HA -0.294 3.658 4.120 -0.281 0.000 0.251 730 V C 1.530 177.710 176.094 0.142 0.000 1.065 730 V CA 2.648 64.921 62.300 -0.046 0.000 1.049 730 V CB -0.201 31.552 31.823 -0.117 0.000 0.651 730 V HN 0.774 nan 8.190 nan 0.000 0.450 731 D N -0.255 120.407 120.400 0.436 0.000 2.144 731 D HA -0.124 4.347 4.640 -0.281 0.000 0.200 731 D C 1.871 178.240 176.300 0.115 0.000 0.978 731 D CA 1.544 55.678 54.000 0.223 0.000 0.833 731 D CB -0.351 40.524 40.800 0.126 0.000 0.961 731 D HN 0.549 nan 8.370 nan 0.000 0.470 732 D N 0.543 121.027 120.400 0.139 0.000 2.224 732 D HA -0.079 4.393 4.640 -0.281 0.000 0.205 732 D C 2.030 178.375 176.300 0.074 0.000 0.965 732 D CA 0.462 54.511 54.000 0.081 0.000 0.852 732 D CB -0.063 40.799 40.800 0.103 0.000 0.947 732 D HN 0.347 nan 8.370 nan 0.000 0.494 733 Q N -0.059 119.749 119.800 0.014 0.000 2.046 733 Q HA -0.074 4.097 4.340 -0.281 0.000 0.200 733 Q C 2.185 178.315 176.000 0.216 0.000 0.975 733 Q CA 0.909 56.697 55.803 -0.024 0.000 0.836 733 Q CB -0.065 28.578 28.738 -0.158 0.000 0.896 733 Q HN 0.260 nan 8.270 nan 0.000 0.428 734 M N -0.095 119.574 119.600 0.115 0.000 2.254 734 M HA -0.083 4.229 4.480 -0.281 0.000 0.265 734 M C 1.991 178.277 176.300 -0.024 0.000 1.066 734 M CA 1.257 56.600 55.300 0.071 0.000 1.123 734 M CB 0.001 32.621 32.600 0.034 0.000 1.388 734 M HN 0.215 nan 8.290 nan 0.000 0.425 735 A N 0.149 122.930 122.820 -0.065 0.000 1.845 735 A HA -0.154 3.997 4.320 -0.281 0.000 0.215 735 A C 2.061 179.479 177.584 -0.277 0.000 1.195 735 A CA 2.244 54.115 52.037 -0.277 0.000 0.616 735 A CB -1.533 17.420 19.000 -0.080 0.000 0.832 735 A HN 0.543 nan 8.150 nan 0.000 0.443 736 V N -1.410 118.544 119.914 0.067 0.000 2.392 736 V HA -0.260 3.692 4.120 -0.281 0.000 0.249 736 V C 2.274 178.474 176.094 0.178 0.000 1.059 736 V CA 2.096 64.522 62.300 0.211 0.000 1.051 736 V CB -1.049 30.983 31.823 0.348 0.000 0.658 736 V HN 0.491 nan 8.190 nan 0.000 0.455 737 I N 0.155 120.825 120.570 0.166 0.000 2.202 737 I HA -0.237 3.765 4.170 -0.281 0.000 0.242 737 I C 2.951 179.211 176.117 0.238 0.000 1.091 737 I CA 1.943 63.351 61.300 0.180 0.000 1.368 737 I CB -0.421 37.675 38.000 0.161 0.000 1.058 737 I HN 0.327 nan 8.210 nan 0.000 0.410 738 Q N -0.536 119.312 119.800 0.080 0.000 2.364 738 Q HA -0.173 3.998 4.340 -0.281 0.000 0.207 738 Q C 1.612 177.832 176.000 0.366 0.000 0.970 738 Q CA 1.242 57.127 55.803 0.136 0.000 0.888 738 Q CB 0.104 28.749 28.738 -0.155 0.000 0.951 738 Q HN 0.534 nan 8.270 nan 0.000 0.469 739 Y N -1.291 119.177 120.300 0.279 0.000 2.479 739 Y HA 0.052 4.433 4.550 -0.282 0.000 0.283 739 Y C 2.282 178.207 175.900 0.042 0.000 1.109 739 Y CA 0.637 58.812 58.100 0.125 0.000 1.239 739 Y CB 0.079 38.567 38.460 0.046 0.000 1.108 739 Y HN 0.068 nan 8.280 nan 0.000 0.548 740 S N -0.046 115.794 115.700 0.234 0.000 2.540 740 S HA -0.030 4.271 4.470 -0.281 0.000 0.218 740 S C 1.579 176.209 174.600 0.050 0.000 0.977 740 S CA -0.381 57.873 58.200 0.089 0.000 0.918 740 S CB -1.008 62.242 63.200 0.083 0.000 0.806 740 S HN 0.593 nan 8.310 nan 0.000 0.496 741 W N 1.184 122.559 121.300 0.124 0.000 2.342 741 W HA -0.144 4.348 4.660 -0.279 0.000 0.297 741 W C 1.598 178.170 176.519 0.089 0.000 1.213 741 W CA 1.024 58.424 57.345 0.093 0.000 1.251 741 W CB -1.116 28.401 29.460 0.095 0.000 1.136 741 W HN 0.410 nan 8.180 nan 0.000 0.526 742 M N 2.764 121.878 119.600 -0.809 0.000 2.067 742 M HA 0.051 4.363 4.480 -0.281 0.000 0.260 742 M C 2.462 178.589 176.300 -0.288 0.000 1.069 742 M CA 3.007 57.859 55.300 -0.746 0.000 1.117 742 M CB -1.339 30.596 32.600 -1.109 0.000 1.334 742 M HN 0.004 nan 8.290 nan 0.000 0.407 743 G N -0.130 108.528 108.800 -0.238 0.000 2.422 743 G HA2 -0.160 3.631 3.960 -0.281 0.000 0.218 743 G HA3 -0.160 3.631 3.960 -0.281 0.000 0.218 743 G C 1.528 176.423 174.900 -0.007 0.000 1.146 743 G CA 1.152 46.187 45.100 -0.109 0.000 0.769 743 G HN 0.501 nan 8.290 nan 0.000 0.547 744 L N -0.370 120.849 121.223 -0.005 0.000 2.017 744 L HA -0.033 4.138 4.340 -0.281 0.000 0.208 744 L C 3.103 180.015 176.870 0.070 0.000 1.073 744 L CA 1.149 55.999 54.840 0.016 0.000 0.745 744 L CB -0.294 41.756 42.059 -0.014 0.000 0.894 744 L HN 0.222 nan 8.230 nan 0.000 0.432 745 M N -1.261 118.391 119.600 0.087 0.000 2.132 745 M HA -0.171 4.140 4.480 -0.281 0.000 0.263 745 M C 2.293 178.669 176.300 0.127 0.000 1.065 745 M CA 1.265 56.632 55.300 0.112 0.000 1.122 745 M CB -0.302 32.402 32.600 0.173 0.000 1.365 745 M HN 0.053 nan 8.290 nan 0.000 0.411 746 V N -0.117 119.866 119.914 0.114 0.000 2.343 746 V HA -0.268 3.683 4.120 -0.281 0.000 0.247 746 V C 2.138 178.356 176.094 0.207 0.000 1.051 746 V CA 1.843 64.213 62.300 0.117 0.000 1.036 746 V CB -0.728 31.134 31.823 0.066 0.000 0.654 746 V HN 0.347 nan 8.190 nan 0.000 0.451 747 F N 1.278 121.295 119.950 0.112 0.000 2.102 747 F HA -0.113 4.244 4.527 -0.283 0.000 0.298 747 F C 2.302 178.316 175.800 0.358 0.000 1.105 747 F CA 1.346 59.500 58.000 0.256 0.000 1.239 747 F CB -0.617 38.497 39.000 0.191 0.000 0.991 747 F HN 0.077 nan 8.300 nan 0.000 0.474 748 A N 0.370 123.383 122.820 0.322 0.000 1.902 748 A HA -0.211 3.940 4.320 -0.281 0.000 0.217 748 A C 2.338 179.977 177.584 0.092 0.000 1.181 748 A CA 1.728 53.919 52.037 0.257 0.000 0.623 748 A CB -0.873 18.215 19.000 0.148 0.000 0.818 748 A HN 0.486 nan 8.150 nan 0.000 0.443 749 M N 0.204 119.841 119.600 0.061 0.000 2.117 749 M HA -0.120 4.191 4.480 -0.281 0.000 0.262 749 M C 2.074 178.321 176.300 -0.088 0.000 1.065 749 M CA 2.064 57.343 55.300 -0.034 0.000 1.114 749 M CB -1.373 31.182 32.600 -0.074 0.000 1.361 749 M HN 0.388 nan 8.290 nan 0.000 0.408 750 G N -0.196 108.600 108.800 -0.006 0.000 2.440 750 G HA2 -0.295 3.496 3.960 -0.281 0.000 0.218 750 G HA3 -0.295 3.496 3.960 -0.281 0.000 0.218 750 G C 1.460 176.309 174.900 -0.086 0.000 1.154 750 G CA 0.737 45.877 45.100 0.066 0.000 0.767 750 G HN 0.721 nan 8.290 nan 0.000 0.552 751 W N 1.549 122.451 121.300 -0.663 0.000 2.381 751 W HA -0.035 4.455 4.660 -0.284 0.000 0.301 751 W C 2.560 178.676 176.519 -0.671 0.000 1.205 751 W CA 1.121 57.748 57.345 -1.197 0.000 1.285 751 W CB -0.099 28.252 29.460 -1.847 0.000 1.133 751 W HN 0.169 nan 8.180 nan 0.000 0.521 752 R N 0.278 120.535 120.500 -0.406 0.000 2.083 752 R HA -0.148 4.023 4.340 -0.281 0.000 0.237 752 R C 2.473 178.481 176.300 -0.487 0.000 1.137 752 R CA 2.141 57.984 56.100 -0.429 0.000 0.951 752 R CB -0.854 29.335 30.300 -0.185 0.000 0.851 752 R HN 0.052 nan 8.270 nan 0.000 0.434 753 S N 0.857 116.378 115.700 -0.298 0.000 2.370 753 S HA -0.184 4.117 4.470 -0.281 0.000 0.226 753 S C 1.543 175.981 174.600 -0.270 0.000 1.033 753 S CA 1.426 59.493 58.200 -0.221 0.000 1.011 753 S CB -0.390 62.718 63.200 -0.154 0.000 0.852 753 S HN 0.306 nan 8.310 nan 0.000 0.457 754 F N 2.699 122.366 119.950 -0.472 0.000 2.102 754 F HA -0.121 4.239 4.527 -0.277 0.000 0.298 754 F C 2.373 177.819 175.800 -0.591 0.000 1.105 754 F CA 1.684 59.383 58.000 -0.502 0.000 1.239 754 F CB -1.181 37.480 39.000 -0.566 0.000 0.991 754 F HN 0.097 nan 8.300 nan 0.000 0.474 755 T N 0.984 114.902 114.554 -1.060 0.000 2.904 755 T HA -0.105 4.076 4.350 -0.281 0.000 0.267 755 T C 1.681 175.933 174.700 -0.747 0.000 1.059 755 T CA 1.403 62.854 62.100 -1.081 0.000 1.137 755 T CB -0.199 68.022 68.868 -1.079 0.000 0.879 755 T HN 0.280 nan 8.240 nan 0.000 0.467 756 N N 1.117 119.411 118.700 -0.676 0.000 2.245 756 N HA -0.000 4.571 4.740 -0.281 0.000 0.185 756 N C 1.621 176.891 175.510 -0.401 0.000 1.036 756 N CA 1.190 53.879 53.050 -0.601 0.000 0.857 756 N CB -0.115 37.771 38.487 -1.001 0.000 1.015 756 N HN 0.386 nan 8.380 nan 0.000 0.436 757 V N -1.310 118.414 119.914 -0.318 0.000 3.043 757 V HA 0.345 4.296 4.120 -0.281 0.000 0.357 757 V C 0.243 176.228 176.094 -0.182 0.000 1.372 757 V CA -0.399 61.795 62.300 -0.177 0.000 1.214 757 V CB -0.757 31.036 31.823 -0.050 0.000 1.224 757 V HN 0.212 nan 8.190 nan 0.000 0.507 758 N N 1.689 120.219 118.700 -0.284 0.000 2.716 758 N HA -0.293 4.278 4.740 -0.281 0.000 0.250 758 N C 0.616 176.070 175.510 -0.092 0.000 1.033 758 N CA 0.998 53.905 53.050 -0.238 0.000 0.727 758 N CB -1.388 36.988 38.487 -0.185 0.000 0.950 758 N HN 0.928 nan 8.380 nan 0.000 0.541 759 S N -3.075 112.573 115.700 -0.087 0.000 3.146 759 S HA -0.318 3.984 4.470 -0.281 0.000 0.285 759 S C 1.334 175.889 174.600 -0.074 0.000 1.293 759 S CA 1.261 59.420 58.200 -0.069 0.000 1.137 759 S CB -0.972 62.185 63.200 -0.071 0.000 1.357 759 S HN 0.718 nan 8.310 nan 0.000 0.678 760 R N -0.179 120.284 120.500 -0.062 0.000 2.096 760 R HA 0.110 4.281 4.340 -0.281 0.000 0.235 760 R C 0.964 177.247 176.300 -0.028 0.000 1.127 760 R CA 1.221 57.299 56.100 -0.037 0.000 0.968 760 R CB -0.091 30.192 30.300 -0.029 0.000 0.861 760 R HN 0.501 nan 8.270 nan 0.000 0.440 761 M N -0.212 119.369 119.600 -0.031 0.000 2.667 761 M HA 0.335 4.646 4.480 -0.281 0.000 0.286 761 M C -1.072 175.189 176.300 -0.065 0.000 1.270 761 M CA -0.900 54.390 55.300 -0.017 0.000 0.826 761 M CB 2.403 35.023 32.600 0.033 0.000 1.743 761 M HN -0.150 nan 8.290 nan 0.000 0.460 762 L N 1.631 122.791 121.223 -0.106 0.000 2.283 762 L HA 0.233 4.404 4.340 -0.281 0.000 0.287 762 L C -0.991 175.668 176.870 -0.352 0.000 1.073 762 L CA -0.259 54.365 54.840 -0.359 0.000 0.822 762 L CB -0.033 41.648 42.059 -0.631 0.000 1.186 762 L HN 0.566 nan 8.230 nan 0.000 0.436 763 Y N 3.878 123.944 120.300 -0.390 0.000 2.736 763 Y HA 0.139 4.519 4.550 -0.282 0.000 0.339 763 Y C 0.822 176.570 175.900 -0.254 0.000 1.301 763 Y CA -0.229 57.727 58.100 -0.241 0.000 1.676 763 Y CB -0.172 38.171 38.460 -0.196 0.000 1.725 763 Y HN 0.475 nan 8.280 nan 0.000 0.466 764 F N 1.884 121.736 119.950 -0.165 0.000 2.102 764 F HA 0.002 4.362 4.527 -0.278 0.000 0.298 764 F C 1.468 177.181 175.800 -0.145 0.000 1.105 764 F CA 1.274 59.171 58.000 -0.172 0.000 1.239 764 F CB -0.325 38.502 39.000 -0.288 0.000 0.991 764 F HN 0.369 nan 8.300 nan 0.000 0.474 765 A N -2.073 120.685 122.820 -0.104 0.000 2.608 765 A HA 0.508 4.659 4.320 -0.281 0.000 0.292 765 A C -2.149 175.156 177.584 -0.464 0.000 1.066 765 A CA -1.044 50.901 52.037 -0.152 0.000 0.676 765 A CB 0.342 19.318 19.000 -0.040 0.000 1.277 765 A HN -0.149 nan 8.150 nan 0.000 0.413 766 P HA -0.142 nan 4.420 nan 0.000 0.217 766 P C 0.424 177.627 177.300 -0.161 0.000 1.148 766 P CA 1.938 64.917 63.100 -0.202 0.000 0.828 766 P CB 0.148 31.885 31.700 0.061 0.000 0.783 767 D N -1.981 118.366 120.400 -0.089 0.000 2.368 767 D HA 0.089 4.560 4.640 -0.281 0.000 0.218 767 D C 0.163 176.483 176.300 0.033 0.000 1.112 767 D CA -0.053 53.941 54.000 -0.009 0.000 0.834 767 D CB -0.150 40.667 40.800 0.028 0.000 0.953 767 D HN 0.106 nan 8.370 nan 0.000 0.505 768 L N 1.158 122.356 121.223 -0.041 0.000 2.448 768 L HA 0.270 4.441 4.340 -0.281 0.000 0.257 768 L C -1.575 175.352 176.870 0.095 0.000 1.504 768 L CA -0.616 54.246 54.840 0.036 0.000 0.852 768 L CB 1.387 43.449 42.059 0.004 0.000 1.051 768 L HN -0.230 nan 8.230 nan 0.000 0.518 769 V N 2.539 122.490 119.914 0.062 0.000 2.370 769 V HA 0.414 4.366 4.120 -0.281 0.000 0.279 769 V C -0.127 176.160 176.094 0.321 0.000 1.029 769 V CA -0.366 61.979 62.300 0.075 0.000 0.870 769 V CB 1.195 32.974 31.823 -0.074 0.000 0.984 769 V HN 0.262 nan 8.190 nan 0.000 0.451 770 F N 5.496 125.494 119.950 0.080 0.000 2.411 770 F HA 0.435 4.792 4.527 -0.283 0.000 0.355 770 F C 0.667 176.493 175.800 0.043 0.000 1.117 770 F CA -1.014 57.046 58.000 0.101 0.000 1.139 770 F CB 1.010 40.155 39.000 0.243 0.000 1.120 770 F HN 0.709 nan 8.300 nan 0.000 0.493 771 N N 1.685 120.449 118.700 0.108 0.000 2.604 771 N HA 0.203 4.774 4.740 -0.281 0.000 0.297 771 N C 0.755 176.321 175.510 0.094 0.000 1.266 771 N CA -0.549 52.554 53.050 0.089 0.000 0.961 771 N CB 0.357 38.890 38.487 0.076 0.000 1.166 771 N HN 0.362 nan 8.380 nan 0.000 0.601 772 E N -0.540 119.731 120.200 0.118 0.000 2.049 772 E HA -0.246 3.935 4.350 -0.281 0.000 0.198 772 E C 1.446 178.187 176.600 0.235 0.000 1.007 772 E CA 1.497 58.007 56.400 0.182 0.000 0.809 772 E CB -0.582 29.236 29.700 0.196 0.000 0.749 772 E HN 0.652 nan 8.360 nan 0.000 0.450 773 Y N 1.679 122.020 120.300 0.067 0.000 2.114 773 Y HA -0.242 4.139 4.550 -0.282 0.000 0.282 773 Y C 2.447 178.366 175.900 0.031 0.000 1.165 773 Y CA 2.004 60.135 58.100 0.051 0.000 1.148 773 Y CB -0.195 38.265 38.460 0.000 0.000 0.972 773 Y HN -0.073 nan 8.280 nan 0.000 0.504 774 R N -0.762 119.663 120.500 -0.125 0.000 2.120 774 R HA -0.171 4.000 4.340 -0.281 0.000 0.234 774 R C 2.386 178.473 176.300 -0.356 0.000 1.123 774 R CA 1.735 57.547 56.100 -0.480 0.000 0.975 774 R CB -0.325 29.428 30.300 -0.912 0.000 0.866 774 R HN 0.425 nan 8.270 nan 0.000 0.446 775 M N -1.160 118.416 119.600 -0.040 0.000 2.108 775 M HA -0.215 4.096 4.480 -0.281 0.000 0.261 775 M C 2.172 178.610 176.300 0.230 0.000 1.066 775 M CA 1.763 57.154 55.300 0.151 0.000 1.107 775 M CB -0.343 32.252 32.600 -0.007 0.000 1.356 775 M HN 0.245 nan 8.290 nan 0.000 0.406 776 H N 0.223 119.404 119.070 0.184 0.000 2.326 776 H HA -0.105 4.281 4.556 -0.282 0.000 0.301 776 H C 1.933 177.246 175.328 -0.025 0.000 1.081 776 H CA 1.762 57.883 56.048 0.122 0.000 1.334 776 H CB 0.188 29.952 29.762 0.004 0.000 1.385 776 H HN -0.041 nan 8.280 nan 0.000 0.504 777 K N 0.334 120.659 120.400 -0.125 0.000 2.152 777 K HA -0.104 4.047 4.320 -0.281 0.000 0.206 777 K C 2.342 178.965 176.600 0.038 0.000 1.048 777 K CA 1.304 57.498 56.287 -0.155 0.000 0.933 777 K CB -0.375 31.933 32.500 -0.320 0.000 0.721 777 K HN 0.484 nan 8.250 nan 0.000 0.447 778 S N 0.045 115.791 115.700 0.078 0.000 2.547 778 S HA -0.071 4.231 4.470 -0.281 0.000 0.235 778 S C 0.439 175.281 174.600 0.404 0.000 0.980 778 S CA 0.432 58.808 58.200 0.293 0.000 0.941 778 S CB -0.366 63.048 63.200 0.357 0.000 0.763 778 S HN 0.328 nan 8.310 nan 0.000 0.532 779 R N 0.190 120.778 120.500 0.147 0.000 3.770 779 R HA -0.162 4.010 4.340 -0.281 0.000 0.305 779 R C -0.000 176.391 176.300 0.152 0.000 1.184 779 R CA 1.398 57.535 56.100 0.063 0.000 0.823 779 R CB -2.462 27.791 30.300 -0.079 0.000 1.285 779 R HN 0.843 nan 8.270 nan 0.000 0.499 780 M N -4.277 115.342 119.600 0.031 0.000 4.145 780 M HA 0.196 4.507 4.480 -0.281 0.000 0.493 780 M C 0.318 176.609 176.300 -0.015 0.000 1.957 780 M CA -0.600 54.607 55.300 -0.156 0.000 0.584 780 M CB 0.292 32.476 32.600 -0.693 0.000 1.446 780 M HN 0.001 nan 8.290 nan 0.000 0.557 781 Y N 2.493 122.773 120.300 -0.033 0.000 2.128 781 Y HA -0.252 4.128 4.550 -0.284 0.000 0.284 781 Y C 2.646 178.548 175.900 0.003 0.000 1.154 781 Y CA 3.017 61.125 58.100 0.013 0.000 1.149 781 Y CB 0.029 38.513 38.460 0.040 0.000 0.976 781 Y HN 0.700 nan 8.280 nan 0.000 0.505 782 S N -0.314 115.527 115.700 0.234 0.000 2.359 782 S HA -0.305 3.996 4.470 -0.281 0.000 0.224 782 S C 1.794 176.402 174.600 0.015 0.000 1.035 782 S CA 1.577 59.866 58.200 0.147 0.000 1.018 782 S CB -0.752 62.529 63.200 0.134 0.000 0.876 782 S HN 0.555 nan 8.310 nan 0.000 0.448 783 Q N 0.655 120.439 119.800 -0.027 0.000 2.084 783 Q HA 0.026 4.198 4.340 -0.281 0.000 0.202 783 Q C 2.512 178.455 176.000 -0.094 0.000 0.978 783 Q CA 1.746 57.508 55.803 -0.068 0.000 0.844 783 Q CB -1.128 27.526 28.738 -0.140 0.000 0.898 783 Q HN 0.698 nan 8.270 nan 0.000 0.426 784 C N -0.780 118.447 119.300 -0.121 0.000 2.425 784 C HA -0.066 4.225 4.460 -0.281 0.000 0.277 784 C C 2.575 177.427 174.990 -0.230 0.000 1.280 784 C CA 0.378 59.311 59.018 -0.142 0.000 1.744 784 C CB -0.783 26.884 27.740 -0.123 0.000 1.989 784 C HN 0.340 nan 8.230 nan 0.000 0.491 785 V N 0.937 120.679 119.914 -0.286 0.000 2.343 785 V HA -0.220 3.732 4.120 -0.281 0.000 0.247 785 V C 2.589 178.427 176.094 -0.427 0.000 1.051 785 V CA 1.840 63.918 62.300 -0.370 0.000 1.036 785 V CB -0.606 31.079 31.823 -0.230 0.000 0.654 785 V HN 0.519 nan 8.190 nan 0.000 0.451 786 R N -0.636 119.757 120.500 -0.178 0.000 2.096 786 R HA -0.090 4.081 4.340 -0.281 0.000 0.235 786 R C 2.279 178.554 176.300 -0.043 0.000 1.127 786 R CA 1.495 57.572 56.100 -0.038 0.000 0.968 786 R CB -0.351 29.968 30.300 0.031 0.000 0.861 786 R HN 0.458 nan 8.270 nan 0.000 0.440 787 M N -0.272 119.275 119.600 -0.088 0.000 2.229 787 M HA -0.109 4.202 4.480 -0.281 0.000 0.264 787 M C 2.391 178.628 176.300 -0.104 0.000 1.063 787 M CA 1.373 56.628 55.300 -0.074 0.000 1.114 787 M CB -0.256 32.286 32.600 -0.096 0.000 1.387 787 M HN 0.077 nan 8.290 nan 0.000 0.420 788 R N -0.408 119.986 120.500 -0.177 0.000 2.092 788 R HA -0.144 4.027 4.340 -0.281 0.000 0.231 788 R C 2.125 178.364 176.300 -0.101 0.000 1.119 788 R CA 1.312 57.307 56.100 -0.175 0.000 0.970 788 R CB -0.098 30.065 30.300 -0.229 0.000 0.864 788 R HN 0.376 nan 8.270 nan 0.000 0.440 789 H N 0.478 119.529 119.070 -0.032 0.000 2.321 789 H HA -0.152 4.249 4.556 -0.258 0.000 0.300 789 H C 1.955 177.256 175.328 -0.044 0.000 1.087 789 H CA 1.523 57.586 56.048 0.024 0.000 1.319 789 H CB -0.446 29.380 29.762 0.107 0.000 1.379 789 H HN 0.181 nan 8.280 nan 0.000 0.501 790 L N 0.269 121.536 121.223 0.072 0.000 2.042 790 L HA -0.157 4.014 4.340 -0.281 0.000 0.210 790 L C 2.584 179.345 176.870 -0.181 0.000 1.076 790 L CA 1.980 56.790 54.840 -0.050 0.000 0.749 790 L CB -0.935 41.126 42.059 0.003 0.000 0.893 790 L HN 0.141 nan 8.230 nan 0.000 0.432 791 S N -1.095 114.565 115.700 -0.067 0.000 2.370 791 S HA -0.260 4.041 4.470 -0.281 0.000 0.226 791 S C 1.957 176.461 174.600 -0.160 0.000 1.033 791 S CA 1.689 59.907 58.200 0.030 0.000 1.011 791 S CB -0.272 62.909 63.200 -0.032 0.000 0.852 791 S HN 0.725 nan 8.310 nan 0.000 0.457 792 Q N 0.106 119.676 119.800 -0.384 0.000 2.167 792 Q HA -0.059 4.112 4.340 -0.281 0.000 0.202 792 Q C 2.150 177.537 176.000 -1.021 0.000 0.970 792 Q CA 1.123 56.402 55.803 -0.874 0.000 0.855 792 Q CB -0.142 27.801 28.738 -1.325 0.000 0.911 792 Q HN 0.488 nan 8.270 nan 0.000 0.438 793 E N 0.360 120.240 120.200 -0.534 0.000 2.130 793 E HA -0.180 4.001 4.350 -0.281 0.000 0.196 793 E C 1.680 178.075 176.600 -0.340 0.000 0.998 793 E CA 1.027 57.310 56.400 -0.196 0.000 0.806 793 E CB -0.195 29.401 29.700 -0.174 0.000 0.738 793 E HN 0.352 nan 8.360 nan 0.000 0.459 794 F N 0.490 120.181 119.950 -0.432 0.000 2.161 794 F HA -0.115 4.245 4.527 -0.277 0.000 0.300 794 F C 2.465 177.726 175.800 -0.899 0.000 1.089 794 F CA 1.386 59.052 58.000 -0.557 0.000 1.282 794 F CB -0.870 37.713 39.000 -0.696 0.000 1.010 794 F HN 0.092 nan 8.300 nan 0.000 0.485 795 G N -1.113 107.047 108.800 -1.068 0.000 2.395 795 G HA2 -0.169 3.623 3.960 -0.281 0.000 0.214 795 G HA3 -0.169 3.623 3.960 -0.281 0.000 0.214 795 G C 1.437 176.227 174.900 -0.184 0.000 1.177 795 G CA 0.327 44.981 45.100 -0.743 0.000 0.794 795 G HN 0.236 nan 8.290 nan 0.000 0.532 796 W N 0.814 122.028 121.300 -0.143 0.000 2.342 796 W HA 0.073 4.719 4.660 -0.024 0.000 0.297 796 W C 2.221 178.712 176.519 -0.047 0.000 1.213 796 W CA 0.489 57.792 57.345 -0.069 0.000 1.251 796 W CB -0.920 28.496 29.460 -0.073 0.000 1.136 796 W HN 0.140 nan 8.180 nan 0.000 0.526 797 L N -0.128 121.189 121.223 0.157 0.000 2.592 797 L HA 0.042 4.213 4.340 -0.281 0.000 0.227 797 L C 0.706 177.641 176.870 0.108 0.000 1.127 797 L CA 0.295 55.203 54.840 0.113 0.000 0.884 797 L CB -0.661 41.445 42.059 0.079 0.000 1.065 797 L HN -0.027 nan 8.230 nan 0.000 0.457 798 Q N 0.989 120.843 119.800 0.090 0.000 2.452 798 Q HA -0.204 3.967 4.340 -0.281 0.000 0.318 798 Q C -0.320 175.795 176.000 0.191 0.000 1.386 798 Q CA 0.161 56.043 55.803 0.131 0.000 0.872 798 Q CB -1.115 27.702 28.738 0.132 0.000 1.151 798 Q HN 0.268 nan 8.270 nan 0.000 0.417 799 I N 1.409 122.126 120.570 0.245 0.000 2.683 799 I HA -0.013 3.988 4.170 -0.281 0.000 0.286 799 I C 1.631 177.997 176.117 0.414 0.000 1.175 799 I CA 0.912 62.425 61.300 0.355 0.000 1.429 799 I CB 0.065 38.403 38.000 0.563 0.000 1.371 799 I HN 0.278 nan 8.210 nan 0.000 0.569 800 T N 4.373 119.105 114.554 0.296 0.000 2.899 800 T HA 0.314 4.495 4.350 -0.281 0.000 0.284 800 T C -1.779 173.051 174.700 0.218 0.000 1.004 800 T CA -1.668 60.596 62.100 0.274 0.000 1.043 800 T CB 1.474 70.453 68.868 0.186 0.000 1.013 800 T HN 0.307 nan 8.240 nan 0.000 0.518 801 P HA -0.118 nan 4.420 nan 0.000 0.216 801 P C 1.492 178.823 177.300 0.052 0.000 1.150 801 P CA 1.126 64.289 63.100 0.105 0.000 0.843 801 P CB 0.039 31.855 31.700 0.193 0.000 0.787 802 Q N -0.447 119.407 119.800 0.091 0.000 2.119 802 Q HA -0.137 4.035 4.340 -0.281 0.000 0.201 802 Q C 2.070 178.124 176.000 0.091 0.000 0.972 802 Q CA 1.422 57.276 55.803 0.084 0.000 0.847 802 Q CB -0.793 28.005 28.738 0.100 0.000 0.903 802 Q HN 0.408 nan 8.270 nan 0.000 0.433 803 E N -0.392 119.876 120.200 0.113 0.000 2.072 803 E HA -0.170 4.012 4.350 -0.281 0.000 0.191 803 E C 1.622 178.300 176.600 0.130 0.000 0.985 803 E CA 0.897 57.379 56.400 0.137 0.000 0.801 803 E CB -0.218 29.584 29.700 0.169 0.000 0.750 803 E HN 0.317 nan 8.360 nan 0.000 0.452 804 F N 1.765 121.641 119.950 -0.122 0.000 2.069 804 F HA -0.213 4.145 4.527 -0.282 0.000 0.298 804 F C 1.873 177.621 175.800 -0.085 0.000 1.113 804 F CA 1.404 59.252 58.000 -0.253 0.000 1.214 804 F CB -0.361 37.903 39.000 -1.227 0.000 0.978 804 F HN -0.095 nan 8.300 nan 0.000 0.474 805 L N -0.545 120.446 121.223 -0.387 0.000 2.012 805 L HA -0.300 3.871 4.340 -0.281 0.000 0.210 805 L C 2.881 179.690 176.870 -0.102 0.000 1.073 805 L CA 1.633 56.271 54.840 -0.336 0.000 0.748 805 L CB -1.194 40.807 42.059 -0.096 0.000 0.891 805 L HN 0.424 nan 8.230 nan 0.000 0.431 806 C N -0.057 119.272 119.300 0.049 0.000 2.429 806 C HA -0.160 4.131 4.460 -0.281 0.000 0.277 806 C C 2.926 178.021 174.990 0.174 0.000 1.262 806 C CA 0.767 59.920 59.018 0.225 0.000 1.733 806 C CB -0.485 27.424 27.740 0.283 0.000 2.010 806 C HN 0.440 nan 8.230 nan 0.000 0.483 807 M N 0.036 119.679 119.600 0.073 0.000 2.132 807 M HA -0.144 4.167 4.480 -0.281 0.000 0.263 807 M C 2.306 178.514 176.300 -0.153 0.000 1.065 807 M CA 1.852 57.149 55.300 -0.004 0.000 1.122 807 M CB -0.517 32.120 32.600 0.062 0.000 1.365 807 M HN 0.376 nan 8.290 nan 0.000 0.411 808 K N 0.509 120.809 120.400 -0.167 0.000 2.097 808 K HA -0.108 4.043 4.320 -0.281 0.000 0.206 808 K C 1.876 178.489 176.600 0.022 0.000 1.049 808 K CA 1.375 57.548 56.287 -0.191 0.000 0.933 808 K CB -0.047 32.225 32.500 -0.381 0.000 0.717 808 K HN 0.263 nan 8.250 nan 0.000 0.442 809 A N 0.973 123.898 122.820 0.174 0.000 1.902 809 A HA -0.134 4.018 4.320 -0.281 0.000 0.217 809 A C 1.994 179.618 177.584 0.068 0.000 1.181 809 A CA 1.183 53.374 52.037 0.256 0.000 0.623 809 A CB -0.590 18.630 19.000 0.367 0.000 0.818 809 A HN 0.355 nan 8.150 nan 0.000 0.443 810 L N -0.294 121.019 121.223 0.149 0.000 2.191 810 L HA -0.047 4.124 4.340 -0.281 0.000 0.212 810 L C 2.164 179.070 176.870 0.060 0.000 1.103 810 L CA 1.269 56.218 54.840 0.182 0.000 0.769 810 L CB -0.431 41.761 42.059 0.222 0.000 0.908 810 L HN 0.406 nan 8.230 nan 0.000 0.438 811 L N -1.527 119.663 121.223 -0.056 0.000 2.201 811 L HA -0.189 3.982 4.340 -0.281 0.000 0.212 811 L C 2.262 179.077 176.870 -0.092 0.000 1.105 811 L CA 0.508 55.284 54.840 -0.107 0.000 0.775 811 L CB -0.420 41.517 42.059 -0.203 0.000 0.913 811 L HN 0.330 nan 8.230 nan 0.000 0.440 812 L N -0.884 120.226 121.223 -0.188 0.000 2.275 812 L HA -0.102 4.069 4.340 -0.281 0.000 0.215 812 L C 0.855 177.463 176.870 -0.438 0.000 1.119 812 L CA 1.670 56.288 54.840 -0.369 0.000 0.790 812 L CB -0.189 41.453 42.059 -0.695 0.000 0.919 812 L HN 0.034 nan 8.230 nan 0.000 0.443 813 F N -1.347 118.658 119.950 0.091 0.000 2.908 813 F HA 0.357 4.715 4.527 -0.282 0.000 0.328 813 F C 1.332 177.267 175.800 0.225 0.000 1.211 813 F CA -0.259 57.859 58.000 0.198 0.000 1.291 813 F CB -0.287 38.588 39.000 -0.208 0.000 0.962 813 F HN -0.107 nan 8.300 nan 0.000 0.505 814 S N 0.731 116.563 115.700 0.220 0.000 2.730 814 S HA 0.401 4.702 4.470 -0.281 0.000 0.244 814 S C -0.013 174.595 174.600 0.014 0.000 1.022 814 S CA -0.122 58.122 58.200 0.073 0.000 1.014 814 S CB 0.301 63.476 63.200 -0.042 0.000 0.963 814 S HN 0.350 nan 8.310 nan 0.000 0.540 815 I N 2.082 122.702 120.570 0.083 0.000 2.651 815 I HA 0.495 4.496 4.170 -0.281 0.000 0.287 815 I C -1.825 174.280 176.117 -0.019 0.000 1.244 815 I CA -0.901 60.394 61.300 -0.008 0.000 1.061 815 I CB 1.145 39.137 38.000 -0.013 0.000 1.286 815 I HN 0.190 nan 8.210 nan 0.000 0.434 816 I N 5.305 125.794 120.570 -0.136 0.000 3.095 816 I HA 0.740 4.742 4.170 -0.281 0.000 0.310 816 I C -2.828 173.138 176.117 -0.251 0.000 1.196 816 I CA -2.324 58.853 61.300 -0.204 0.000 0.985 816 I CB 2.239 40.020 38.000 -0.365 0.000 1.250 816 I HN 0.209 nan 8.210 nan 0.000 0.446 817 P HA 0.051 nan 4.420 nan 0.000 0.269 817 P C 0.915 178.126 177.300 -0.149 0.000 1.215 817 P CA -0.188 62.783 63.100 -0.214 0.000 0.780 817 P CB 1.572 33.191 31.700 -0.136 0.000 0.898 818 V N 1.433 121.272 119.914 -0.125 0.000 2.469 818 V HA -0.180 3.771 4.120 -0.281 0.000 0.251 818 V C 1.475 177.526 176.094 -0.073 0.000 1.064 818 V CA 1.978 64.225 62.300 -0.088 0.000 1.066 818 V CB -1.099 30.681 31.823 -0.072 0.000 0.667 818 V HN 0.542 nan 8.190 nan 0.000 0.461 819 D N 0.288 120.644 120.400 -0.073 0.000 2.324 819 D HA 0.318 4.789 4.640 -0.281 0.000 0.235 819 D C 1.138 177.398 176.300 -0.067 0.000 1.095 819 D CA 1.049 55.013 54.000 -0.060 0.000 0.871 819 D CB 0.010 40.779 40.800 -0.051 0.000 0.906 819 D HN 0.503 nan 8.370 nan 0.000 0.522 820 G N 0.346 109.095 108.800 -0.085 0.000 2.860 820 G HA2 -0.247 3.544 3.960 -0.281 0.000 0.553 820 G HA3 -0.247 3.544 3.960 -0.281 0.000 0.553 820 G C -0.295 174.543 174.900 -0.103 0.000 1.439 820 G CA -0.707 44.333 45.100 -0.100 0.000 0.879 820 G HN 0.232 nan 8.290 nan 0.000 0.545 821 L N -0.284 120.865 121.223 -0.123 0.000 2.472 821 L HA 0.519 4.690 4.340 -0.281 0.000 0.256 821 L C 2.029 178.847 176.870 -0.087 0.000 1.111 821 L CA -0.338 54.441 54.840 -0.101 0.000 0.800 821 L CB 0.817 42.802 42.059 -0.124 0.000 1.286 821 L HN 0.798 nan 8.230 nan 0.000 0.479 822 K N 0.515 120.853 120.400 -0.104 0.000 2.103 822 K HA -0.147 4.004 4.320 -0.281 0.000 0.207 822 K C 0.637 177.171 176.600 -0.109 0.000 1.048 822 K CA 1.487 57.677 56.287 -0.162 0.000 0.930 822 K CB 0.064 32.349 32.500 -0.358 0.000 0.716 822 K HN 0.462 nan 8.250 nan 0.000 0.444 823 N N 0.252 118.924 118.700 -0.046 0.000 2.750 823 N HA 0.058 4.630 4.740 -0.281 0.000 0.253 823 N C -0.263 175.248 175.510 0.003 0.000 1.408 823 N CA -0.094 52.923 53.050 -0.055 0.000 0.780 823 N CB 0.777 39.264 38.487 -0.001 0.000 1.191 823 N HN 0.076 nan 8.380 nan 0.000 0.511 824 Q N 0.769 120.557 119.800 -0.020 0.000 2.181 824 Q HA -0.113 4.059 4.340 -0.281 0.000 0.205 824 Q C 1.068 177.124 176.000 0.093 0.000 0.980 824 Q CA 1.314 57.145 55.803 0.046 0.000 0.862 824 Q CB 0.290 29.026 28.738 -0.003 0.000 0.905 824 Q HN 0.362 nan 8.270 nan 0.000 0.429 825 K N 0.067 120.447 120.400 -0.034 0.000 1.987 825 K HA -0.147 4.004 4.320 -0.281 0.000 0.216 825 K C 1.869 178.530 176.600 0.101 0.000 1.051 825 K CA 1.420 57.678 56.287 -0.048 0.000 0.942 825 K CB -0.528 31.825 32.500 -0.244 0.000 0.722 825 K HN 0.096 nan 8.250 nan 0.000 0.444 826 F N -0.308 119.676 119.950 0.057 0.000 2.126 826 F HA -0.128 4.230 4.527 -0.282 0.000 0.299 826 F C 2.229 178.046 175.800 0.027 0.000 1.096 826 F CA 0.665 58.684 58.000 0.032 0.000 1.255 826 F CB -1.084 37.937 39.000 0.034 0.000 0.997 826 F HN 0.033 nan 8.300 nan 0.000 0.479 827 F N 1.361 121.401 119.950 0.149 0.000 2.102 827 F HA -0.199 4.159 4.527 -0.282 0.000 0.298 827 F C 2.131 177.926 175.800 -0.009 0.000 1.105 827 F CA 1.734 59.764 58.000 0.049 0.000 1.239 827 F CB -0.479 38.569 39.000 0.080 0.000 0.991 827 F HN -0.151 nan 8.300 nan 0.000 0.474 828 D N 0.284 120.800 120.400 0.193 0.000 2.144 828 D HA -0.215 4.256 4.640 -0.281 0.000 0.199 828 D C 2.153 178.415 176.300 -0.063 0.000 0.984 828 D CA 1.508 55.545 54.000 0.062 0.000 0.834 828 D CB -0.474 40.397 40.800 0.118 0.000 0.955 828 D HN 0.569 nan 8.370 nan 0.000 0.465 829 E N 0.005 120.195 120.200 -0.017 0.000 2.072 829 E HA -0.157 4.024 4.350 -0.281 0.000 0.191 829 E C 2.090 178.616 176.600 -0.123 0.000 0.985 829 E CA 0.401 56.782 56.400 -0.031 0.000 0.801 829 E CB -0.046 29.684 29.700 0.051 0.000 0.750 829 E HN 0.057 nan 8.360 nan 0.000 0.452 830 L N 1.707 122.805 121.223 -0.208 0.000 2.046 830 L HA -0.143 4.029 4.340 -0.281 0.000 0.208 830 L C 2.602 179.231 176.870 -0.403 0.000 1.077 830 L CA 1.846 56.500 54.840 -0.310 0.000 0.747 830 L CB -0.605 41.178 42.059 -0.459 0.000 0.896 830 L HN 0.066 nan 8.230 nan 0.000 0.432 831 R N -0.763 119.356 120.500 -0.634 0.000 2.081 831 R HA -0.228 3.943 4.340 -0.281 0.000 0.235 831 R C 2.385 178.599 176.300 -0.143 0.000 1.131 831 R CA 2.114 57.914 56.100 -0.500 0.000 0.960 831 R CB -0.428 29.538 30.300 -0.556 0.000 0.856 831 R HN 0.481 nan 8.270 nan 0.000 0.436 832 M N 0.812 120.339 119.600 -0.123 0.000 2.080 832 M HA -0.199 4.112 4.480 -0.281 0.000 0.260 832 M C 1.266 177.538 176.300 -0.046 0.000 1.068 832 M CA 1.901 57.176 55.300 -0.042 0.000 1.109 832 M CB -0.226 32.348 32.600 -0.043 0.000 1.342 832 M HN 0.177 nan 8.290 nan 0.000 0.405 833 N N -0.342 118.301 118.700 -0.095 0.000 2.223 833 N HA -0.172 4.399 4.740 -0.281 0.000 0.185 833 N C 1.447 176.804 175.510 -0.256 0.000 1.016 833 N CA 1.521 54.464 53.050 -0.177 0.000 0.863 833 N CB -0.531 37.828 38.487 -0.214 0.000 0.983 833 N HN 0.527 nan 8.380 nan 0.000 0.429 834 Y N 1.064 121.252 120.300 -0.186 0.000 2.337 834 Y HA 0.125 4.506 4.550 -0.282 0.000 0.293 834 Y C 2.251 178.142 175.900 -0.015 0.000 1.123 834 Y CA 0.432 58.468 58.100 -0.107 0.000 1.201 834 Y CB -0.112 38.370 38.460 0.036 0.000 1.011 834 Y HN -0.005 nan 8.280 nan 0.000 0.545 835 I N -0.287 120.383 120.570 0.167 0.000 2.394 835 I HA -0.280 3.722 4.170 -0.281 0.000 0.251 835 I C 2.028 178.221 176.117 0.126 0.000 1.136 835 I CA 1.319 62.757 61.300 0.230 0.000 1.425 835 I CB -0.251 37.922 38.000 0.289 0.000 1.079 835 I HN 0.155 nan 8.210 nan 0.000 0.425 836 K N 0.376 120.772 120.400 -0.006 0.000 2.097 836 K HA -0.136 4.015 4.320 -0.281 0.000 0.205 836 K C 1.993 178.521 176.600 -0.119 0.000 1.050 836 K CA 0.904 57.147 56.287 -0.075 0.000 0.938 836 K CB -0.072 32.355 32.500 -0.122 0.000 0.718 836 K HN 0.179 nan 8.250 nan 0.000 0.442 837 E N 1.175 121.227 120.200 -0.246 0.000 2.110 837 E HA -0.183 3.998 4.350 -0.281 0.000 0.193 837 E C 1.996 178.560 176.600 -0.059 0.000 0.988 837 E CA 0.779 56.969 56.400 -0.350 0.000 0.804 837 E CB -0.234 28.866 29.700 -1.001 0.000 0.745 837 E HN 0.136 nan 8.360 nan 0.000 0.458 838 L N 1.823 123.080 121.223 0.056 0.000 2.083 838 L HA -0.168 4.003 4.340 -0.281 0.000 0.209 838 L C 1.421 178.384 176.870 0.155 0.000 1.083 838 L CA 1.826 56.761 54.840 0.159 0.000 0.752 838 L CB -0.443 41.745 42.059 0.214 0.000 0.899 838 L HN -0.061 nan 8.230 nan 0.000 0.433 839 D N -0.410 120.059 120.400 0.115 0.000 2.097 839 D HA -0.186 4.285 4.640 -0.281 0.000 0.195 839 D C 2.236 178.559 176.300 0.039 0.000 0.989 839 D CA 1.334 55.371 54.000 0.061 0.000 0.827 839 D CB -0.269 40.496 40.800 -0.059 0.000 0.966 839 D HN 0.402 nan 8.370 nan 0.000 0.456 840 R N 0.413 120.918 120.500 0.010 0.000 2.091 840 R HA -0.065 4.106 4.340 -0.281 0.000 0.238 840 R C 2.639 178.970 176.300 0.051 0.000 1.136 840 R CA 0.745 56.852 56.100 0.012 0.000 0.959 840 R CB -0.446 29.845 30.300 -0.015 0.000 0.856 840 R HN 0.265 nan 8.270 nan 0.000 0.437 841 I N 0.664 121.283 120.570 0.081 0.000 2.335 841 I HA -0.280 3.721 4.170 -0.281 0.000 0.251 841 I C 2.224 178.402 176.117 0.101 0.000 1.129 841 I CA 1.366 62.729 61.300 0.105 0.000 1.402 841 I CB -0.207 37.877 38.000 0.140 0.000 1.069 841 I HN 0.153 nan 8.210 nan 0.000 0.424 842 I N 0.530 121.164 120.570 0.106 0.000 2.333 842 I HA -0.149 3.853 4.170 -0.281 0.000 0.246 842 I C 2.479 178.644 176.117 0.081 0.000 1.106 842 I CA 0.982 62.347 61.300 0.109 0.000 1.411 842 I CB -0.325 37.762 38.000 0.145 0.000 1.082 842 I HN 0.107 nan 8.210 nan 0.000 0.420 843 A N -0.832 122.023 122.820 0.059 0.000 2.238 843 A HA -0.040 4.111 4.320 -0.281 0.000 0.208 843 A C 1.690 179.296 177.584 0.038 0.000 1.177 843 A CA 0.331 52.392 52.037 0.039 0.000 0.804 843 A CB -0.746 18.264 19.000 0.016 0.000 0.823 843 A HN 0.532 nan 8.150 nan 0.000 0.482 844 C N -0.800 118.528 119.300 0.048 0.000 2.435 844 C HA 0.456 4.748 4.460 -0.281 0.000 0.326 844 C C 1.482 176.502 174.990 0.050 0.000 1.328 844 C CA 0.490 59.535 59.018 0.046 0.000 1.741 844 C CB -1.151 26.620 27.740 0.052 0.000 1.998 844 C HN 0.673 nan 8.230 nan 0.000 0.585 845 K N -0.652 119.778 120.400 0.051 0.000 2.183 845 K HA 0.113 4.264 4.320 -0.281 0.000 0.145 845 K C 0.213 176.843 176.600 0.051 0.000 2.020 845 K CA 0.072 56.391 56.287 0.052 0.000 1.116 845 K CB -0.348 32.189 32.500 0.062 0.000 2.056 845 K HN -0.026 nan 8.250 nan 0.000 0.480 846 R N 1.751 122.283 120.500 0.053 0.000 2.606 846 R HA 0.105 4.276 4.340 -0.281 0.000 0.276 846 R C 0.738 177.062 176.300 0.040 0.000 1.416 846 R CA 0.181 56.312 56.100 0.052 0.000 1.064 846 R CB 0.269 30.604 30.300 0.058 0.000 1.117 846 R HN 0.066 nan 8.270 nan 0.000 0.543 847 K N 1.227 121.649 120.400 0.037 0.000 2.155 847 K HA -0.032 4.119 4.320 -0.281 0.000 0.203 847 K C 0.408 177.024 176.600 0.027 0.000 1.052 847 K CA 0.757 57.062 56.287 0.029 0.000 0.948 847 K CB 0.026 32.542 32.500 0.028 0.000 0.728 847 K HN 0.309 nan 8.250 nan 0.000 0.448 848 N N 1.328 120.046 118.700 0.031 0.000 2.468 848 N HA -0.009 4.563 4.740 -0.281 0.000 0.265 848 N C -1.835 173.691 175.510 0.026 0.000 1.199 848 N CA -1.059 52.007 53.050 0.028 0.000 0.928 848 N CB 1.188 39.694 38.487 0.031 0.000 1.059 848 N HN 0.066 nan 8.380 nan 0.000 0.467 849 P HA -0.012 nan 4.420 nan 0.000 0.223 849 P C 0.027 177.338 177.300 0.018 0.000 1.151 849 P CA 0.960 64.070 63.100 0.017 0.000 0.787 849 P CB 0.268 31.975 31.700 0.011 0.000 0.788 850 T N -1.024 113.541 114.554 0.019 0.000 3.275 850 T HA 0.221 4.403 4.350 -0.281 0.000 0.265 850 T C 1.050 175.767 174.700 0.028 0.000 0.978 850 T CA 0.154 62.265 62.100 0.018 0.000 0.923 850 T CB -0.173 68.702 68.868 0.011 0.000 1.126 850 T HN 0.222 nan 8.240 nan 0.000 0.538 851 S N -1.753 113.971 115.700 0.039 0.000 2.761 851 S HA 0.039 4.340 4.470 -0.281 0.000 0.273 851 S C 1.904 176.548 174.600 0.072 0.000 1.073 851 S CA 0.041 58.273 58.200 0.054 0.000 1.048 851 S CB -0.496 62.736 63.200 0.053 0.000 0.955 851 S HN 0.436 nan 8.310 nan 0.000 0.500 852 C N 3.346 122.685 119.300 0.064 0.000 2.418 852 C HA -0.087 4.204 4.460 -0.281 0.000 0.280 852 C C 3.302 178.356 174.990 0.105 0.000 1.223 852 C CA 2.301 61.364 59.018 0.075 0.000 1.736 852 C CB -1.394 26.374 27.740 0.047 0.000 2.056 852 C HN 0.825 nan 8.230 nan 0.000 0.459 853 S N 0.639 116.390 115.700 0.085 0.000 2.370 853 S HA -0.267 4.035 4.470 -0.281 0.000 0.226 853 S C 2.093 176.802 174.600 0.182 0.000 1.033 853 S CA 1.699 59.969 58.200 0.116 0.000 1.011 853 S CB -0.833 62.405 63.200 0.063 0.000 0.852 853 S HN 0.769 nan 8.310 nan 0.000 0.457 854 R N 1.091 121.668 120.500 0.129 0.000 2.096 854 R HA -0.058 4.114 4.340 -0.281 0.000 0.235 854 R C 2.584 179.006 176.300 0.204 0.000 1.127 854 R CA 1.382 57.567 56.100 0.143 0.000 0.968 854 R CB -0.205 30.144 30.300 0.082 0.000 0.861 854 R HN 0.369 nan 8.270 nan 0.000 0.440 855 R N 0.040 120.644 120.500 0.173 0.000 2.073 855 R HA -0.141 4.030 4.340 -0.281 0.000 0.234 855 R C 1.920 178.321 176.300 0.169 0.000 1.134 855 R CA 1.769 57.963 56.100 0.156 0.000 0.952 855 R CB -1.005 29.379 30.300 0.141 0.000 0.850 855 R HN 0.279 nan 8.270 nan 0.000 0.433 856 F N -0.083 119.909 119.950 0.070 0.000 2.161 856 F HA -0.219 4.141 4.527 -0.279 0.000 0.300 856 F C 1.906 177.732 175.800 0.043 0.000 1.089 856 F CA 1.713 59.730 58.000 0.029 0.000 1.282 856 F CB -0.607 38.408 39.000 0.026 0.000 1.010 856 F HN 0.184 nan 8.300 nan 0.000 0.485 857 Y N 1.171 121.523 120.300 0.087 0.000 2.145 857 Y HA -0.261 4.117 4.550 -0.287 0.000 0.286 857 Y C 2.469 178.320 175.900 -0.082 0.000 1.145 857 Y CA 2.258 60.380 58.100 0.036 0.000 1.148 857 Y CB -0.784 37.728 38.460 0.087 0.000 0.981 857 Y HN 0.199 nan 8.280 nan 0.000 0.507 858 Q N -0.069 119.720 119.800 -0.018 0.000 2.050 858 Q HA -0.194 3.977 4.340 -0.281 0.000 0.202 858 Q C 2.331 178.217 176.000 -0.189 0.000 0.980 858 Q CA 2.095 57.832 55.803 -0.111 0.000 0.840 858 Q CB -0.315 28.442 28.738 0.031 0.000 0.898 858 Q HN 0.513 nan 8.270 nan 0.000 0.424 859 L N 0.452 121.564 121.223 -0.184 0.000 2.056 859 L HA -0.158 4.014 4.340 -0.281 0.000 0.207 859 L C 2.770 179.431 176.870 -0.348 0.000 1.078 859 L CA 1.618 56.336 54.840 -0.204 0.000 0.749 859 L CB -1.152 40.802 42.059 -0.175 0.000 0.901 859 L HN 0.423 nan 8.230 nan 0.000 0.433 860 T N -3.059 111.136 114.554 -0.599 0.000 2.833 860 T HA -0.132 4.049 4.350 -0.281 0.000 0.269 860 T C 1.911 176.462 174.700 -0.247 0.000 1.054 860 T CA 0.644 62.317 62.100 -0.713 0.000 1.135 860 T CB -0.131 68.100 68.868 -1.061 0.000 0.869 860 T HN 0.103 nan 8.240 nan 0.000 0.466 861 K N 0.880 121.085 120.400 -0.326 0.000 2.057 861 K HA 0.144 4.295 4.320 -0.281 0.000 0.206 861 K C 2.249 178.766 176.600 -0.138 0.000 1.050 861 K CA 0.688 56.792 56.287 -0.306 0.000 0.935 861 K CB -0.914 31.262 32.500 -0.540 0.000 0.715 861 K HN 0.336 nan 8.250 nan 0.000 0.439 862 L N 1.469 122.610 121.223 -0.136 0.000 2.017 862 L HA -0.118 4.053 4.340 -0.281 0.000 0.208 862 L C 2.145 179.002 176.870 -0.021 0.000 1.073 862 L CA 1.420 56.224 54.840 -0.061 0.000 0.745 862 L CB -0.608 41.424 42.059 -0.044 0.000 0.894 862 L HN 0.058 nan 8.230 nan 0.000 0.432 863 L N -0.557 120.630 121.223 -0.060 0.000 2.042 863 L HA -0.255 3.916 4.340 -0.281 0.000 0.210 863 L C 2.260 179.129 176.870 -0.002 0.000 1.076 863 L CA 1.500 56.292 54.840 -0.081 0.000 0.749 863 L CB -0.817 41.222 42.059 -0.033 0.000 0.893 863 L HN 0.315 nan 8.230 nan 0.000 0.432 864 D N -0.634 119.826 120.400 0.100 0.000 2.144 864 D HA -0.148 4.323 4.640 -0.281 0.000 0.199 864 D C 2.365 178.770 176.300 0.174 0.000 0.984 864 D CA 1.617 55.733 54.000 0.195 0.000 0.834 864 D CB -0.124 40.904 40.800 0.379 0.000 0.955 864 D HN 0.346 nan 8.370 nan 0.000 0.465 865 S N -0.176 115.583 115.700 0.099 0.000 2.507 865 S HA -0.079 4.222 4.470 -0.281 0.000 0.235 865 S C 2.045 176.692 174.600 0.078 0.000 0.988 865 S CA 0.475 58.727 58.200 0.086 0.000 0.944 865 S CB -0.320 62.906 63.200 0.043 0.000 0.762 865 S HN 0.064 nan 8.310 nan 0.000 0.526 866 V N 1.531 121.477 119.914 0.052 0.000 2.453 866 V HA -0.104 3.847 4.120 -0.281 0.000 0.247 866 V C 2.942 179.037 176.094 0.001 0.000 1.048 866 V CA 1.481 63.803 62.300 0.038 0.000 1.049 866 V CB -0.735 31.087 31.823 -0.002 0.000 0.672 866 V HN 0.431 nan 8.190 nan 0.000 0.457 867 Q N -0.239 119.547 119.800 -0.024 0.000 2.030 867 Q HA -0.181 3.991 4.340 -0.281 0.000 0.204 867 Q C 0.380 176.407 176.000 0.044 0.000 0.986 867 Q CA 2.160 57.933 55.803 -0.050 0.000 0.843 867 Q CB -2.117 26.486 28.738 -0.225 0.000 0.904 867 Q HN 0.494 nan 8.270 nan 0.000 0.420 868 P HA -0.125 nan 4.420 nan 0.000 0.216 868 P C 1.433 178.767 177.300 0.055 0.000 1.150 868 P CA 1.121 64.289 63.100 0.114 0.000 0.843 868 P CB -0.158 31.615 31.700 0.121 0.000 0.787 869 I N -0.965 119.625 120.570 0.032 0.000 2.252 869 I HA -0.209 3.792 4.170 -0.281 0.000 0.245 869 I C 2.320 178.399 176.117 -0.063 0.000 1.102 869 I CA 1.338 62.639 61.300 0.001 0.000 1.385 869 I CB -0.844 37.163 38.000 0.011 0.000 1.064 869 I HN -0.092 nan 8.210 nan 0.000 0.414 870 A N 0.768 123.519 122.820 -0.115 0.000 1.933 870 A HA -0.229 3.922 4.320 -0.281 0.000 0.218 870 A C 2.479 179.833 177.584 -0.383 0.000 1.175 870 A CA 1.512 53.362 52.037 -0.312 0.000 0.628 870 A CB -0.618 18.193 19.000 -0.315 0.000 0.814 870 A HN 0.319 nan 8.150 nan 0.000 0.444 871 R N -0.197 120.254 120.500 -0.082 0.000 2.092 871 R HA -0.114 4.057 4.340 -0.281 0.000 0.231 871 R C 1.892 178.246 176.300 0.089 0.000 1.119 871 R CA 1.511 57.668 56.100 0.095 0.000 0.970 871 R CB -0.228 30.143 30.300 0.119 0.000 0.864 871 R HN 0.685 nan 8.270 nan 0.000 0.440 872 E N 0.307 120.536 120.200 0.048 0.000 2.106 872 E HA -0.170 4.011 4.350 -0.281 0.000 0.192 872 E C 2.028 178.701 176.600 0.123 0.000 0.984 872 E CA 1.064 57.517 56.400 0.089 0.000 0.806 872 E CB 0.003 29.739 29.700 0.061 0.000 0.750 872 E HN 0.368 nan 8.360 nan 0.000 0.458 873 L N -0.331 120.907 121.223 0.024 0.000 2.179 873 L HA -0.105 4.066 4.340 -0.281 0.000 0.208 873 L C 2.186 179.160 176.870 0.174 0.000 1.096 873 L CA 0.864 55.740 54.840 0.060 0.000 0.779 873 L CB -0.418 41.592 42.059 -0.082 0.000 0.922 873 L HN 0.190 nan 8.230 nan 0.000 0.443 874 H N -0.293 118.840 119.070 0.104 0.000 2.321 874 H HA -0.182 4.206 4.556 -0.280 0.000 0.300 874 H C 2.372 177.823 175.328 0.206 0.000 1.087 874 H CA 1.457 57.574 56.048 0.115 0.000 1.319 874 H CB 0.168 29.945 29.762 0.024 0.000 1.379 874 H HN 0.377 nan 8.280 nan 0.000 0.501 875 Q N -0.244 119.748 119.800 0.320 0.000 2.079 875 Q HA -0.165 4.007 4.340 -0.281 0.000 0.200 875 Q C 1.999 178.213 176.000 0.356 0.000 0.974 875 Q CA 1.383 57.361 55.803 0.292 0.000 0.840 875 Q CB -0.157 28.710 28.738 0.214 0.000 0.898 875 Q HN 0.407 nan 8.270 nan 0.000 0.430 876 F N 1.121 121.195 119.950 0.207 0.000 2.102 876 F HA -0.232 4.128 4.527 -0.278 0.000 0.298 876 F C 2.588 178.530 175.800 0.237 0.000 1.105 876 F CA 1.826 59.943 58.000 0.194 0.000 1.239 876 F CB -0.412 38.680 39.000 0.153 0.000 0.991 876 F HN -0.044 nan 8.300 nan 0.000 0.474 877 T N -0.284 114.562 114.554 0.486 0.000 2.867 877 T HA -0.225 3.956 4.350 -0.281 0.000 0.268 877 T C 1.828 176.704 174.700 0.292 0.000 1.057 877 T CA 1.503 63.870 62.100 0.445 0.000 1.136 877 T CB -0.722 68.460 68.868 0.525 0.000 0.874 877 T HN 0.343 nan 8.240 nan 0.000 0.466 878 F N 2.287 122.325 119.950 0.147 0.000 2.075 878 F HA -0.071 4.287 4.527 -0.282 0.000 0.297 878 F C 2.006 177.785 175.800 -0.036 0.000 1.113 878 F CA 1.843 59.872 58.000 0.049 0.000 1.218 878 F CB -0.524 38.516 39.000 0.066 0.000 0.984 878 F HN 0.141 nan 8.300 nan 0.000 0.472 879 D N 0.472 120.800 120.400 -0.121 0.000 2.178 879 D HA -0.165 4.306 4.640 -0.281 0.000 0.201 879 D C 2.265 178.390 176.300 -0.291 0.000 0.980 879 D CA 1.255 55.092 54.000 -0.271 0.000 0.842 879 D CB -0.572 40.157 40.800 -0.118 0.000 0.948 879 D HN 0.333 nan 8.370 nan 0.000 0.472 880 L N 0.678 121.770 121.223 -0.217 0.000 2.056 880 L HA -0.074 4.097 4.340 -0.281 0.000 0.207 880 L C 2.085 178.864 176.870 -0.152 0.000 1.078 880 L CA 1.133 55.925 54.840 -0.079 0.000 0.749 880 L CB -0.652 41.478 42.059 0.118 0.000 0.901 880 L HN -0.024 nan 8.230 nan 0.000 0.433 881 L N -0.694 120.264 121.223 -0.441 0.000 2.046 881 L HA -0.176 3.995 4.340 -0.281 0.000 0.208 881 L C 2.336 178.853 176.870 -0.588 0.000 1.077 881 L CA 1.654 55.935 54.840 -0.932 0.000 0.747 881 L CB -0.595 40.901 42.059 -0.939 0.000 0.896 881 L HN 0.214 nan 8.230 nan 0.000 0.432 882 I N 0.635 120.892 120.570 -0.521 0.000 2.163 882 I HA -0.264 3.737 4.170 -0.281 0.000 0.243 882 I C 1.841 177.810 176.117 -0.247 0.000 1.085 882 I CA 1.753 62.812 61.300 -0.401 0.000 1.347 882 I CB -1.294 36.427 38.000 -0.465 0.000 1.044 882 I HN 0.521 nan 8.210 nan 0.000 0.408 883 K N 0.725 121.002 120.400 -0.205 0.000 2.681 883 K HA 0.220 4.371 4.320 -0.281 0.000 0.211 883 K C 1.332 177.893 176.600 -0.064 0.000 1.075 883 K CA 0.222 56.448 56.287 -0.100 0.000 1.141 883 K CB 0.047 32.505 32.500 -0.071 0.000 0.896 883 K HN 0.141 nan 8.250 nan 0.000 0.470 884 S N 0.541 116.147 115.700 -0.157 0.000 2.382 884 S HA -0.185 4.117 4.470 -0.281 0.000 0.228 884 S C 1.540 176.095 174.600 -0.076 0.000 1.027 884 S CA 0.719 58.866 58.200 -0.089 0.000 0.991 884 S CB -0.633 62.456 63.200 -0.184 0.000 0.823 884 S HN 0.471 nan 8.310 nan 0.000 0.469 885 H N 0.600 119.685 119.070 0.025 0.000 2.462 885 H HA 0.211 4.598 4.556 -0.281 0.000 0.292 885 H C 1.743 177.089 175.328 0.031 0.000 1.049 885 H CA 1.282 57.346 56.048 0.026 0.000 1.334 885 H CB -0.190 29.573 29.762 0.002 0.000 1.404 885 H HN 0.394 nan 8.280 nan 0.000 0.544 886 M N 0.453 120.129 119.600 0.127 0.000 2.388 886 M HA -0.019 4.292 4.480 -0.281 0.000 0.265 886 M C 1.871 178.226 176.300 0.091 0.000 1.088 886 M CA 0.611 55.964 55.300 0.088 0.000 1.134 886 M CB -0.347 32.285 32.600 0.053 0.000 1.384 886 M HN 0.132 nan 8.290 nan 0.000 0.447 887 V N -3.375 116.608 119.914 0.116 0.000 3.483 887 V HA 0.290 4.241 4.120 -0.281 0.000 0.301 887 V C 0.523 176.713 176.094 0.160 0.000 1.389 887 V CA -0.196 62.207 62.300 0.172 0.000 1.101 887 V CB -0.642 31.359 31.823 0.297 0.000 0.971 887 V HN 0.419 nan 8.190 nan 0.000 0.434 888 S N -0.400 115.370 115.700 0.116 0.000 3.631 888 S HA -0.127 4.175 4.470 -0.281 0.000 0.366 888 S C 0.076 174.705 174.600 0.049 0.000 0.993 888 S CA 0.761 59.014 58.200 0.089 0.000 1.167 888 S CB -1.808 61.439 63.200 0.078 0.000 0.909 888 S HN 0.753 nan 8.310 nan 0.000 0.478 889 V N 1.921 121.865 119.914 0.050 0.000 2.417 889 V HA 0.354 4.305 4.120 -0.281 0.000 0.291 889 V C 0.234 176.350 176.094 0.037 0.000 1.024 889 V CA -0.870 61.417 62.300 -0.022 0.000 0.861 889 V CB 1.785 33.588 31.823 -0.035 0.000 0.985 889 V HN 0.373 nan 8.190 nan 0.000 0.436 890 D N 4.060 124.425 120.400 -0.058 0.000 2.225 890 D HA 0.421 4.892 4.640 -0.281 0.000 0.248 890 D C -0.892 175.340 176.300 -0.113 0.000 1.096 890 D CA 0.111 54.107 54.000 -0.006 0.000 0.863 890 D CB 1.794 42.580 40.800 -0.023 0.000 1.156 890 D HN 0.263 nan 8.370 nan 0.000 0.450 891 F N 1.948 121.862 119.950 -0.061 0.000 2.427 891 F HA 0.295 4.654 4.527 -0.281 0.000 0.348 891 F C -1.790 173.985 175.800 -0.042 0.000 1.125 891 F CA -1.911 56.056 58.000 -0.054 0.000 0.989 891 F CB 1.485 40.448 39.000 -0.062 0.000 1.165 891 F HN 0.012 nan 8.300 nan 0.000 0.442 892 P HA -0.003 nan 4.420 nan 0.000 0.271 892 P C 1.005 178.336 177.300 0.051 0.000 1.238 892 P CA -0.059 63.062 63.100 0.033 0.000 0.794 892 P CB 0.762 32.454 31.700 -0.014 0.000 0.959 893 E N 0.474 120.688 120.200 0.024 0.000 2.021 893 E HA -0.236 3.945 4.350 -0.281 0.000 0.200 893 E C 1.609 178.210 176.600 0.001 0.000 1.015 893 E CA 1.651 58.061 56.400 0.016 0.000 0.824 893 E CB -0.250 29.454 29.700 0.006 0.000 0.762 893 E HN 0.345 nan 8.360 nan 0.000 0.454 894 M N -0.292 119.293 119.600 -0.026 0.000 2.080 894 M HA -0.205 4.106 4.480 -0.281 0.000 0.260 894 M C 2.519 178.768 176.300 -0.085 0.000 1.068 894 M CA 1.283 56.546 55.300 -0.062 0.000 1.109 894 M CB -0.299 32.246 32.600 -0.091 0.000 1.342 894 M HN 0.263 nan 8.290 nan 0.000 0.405 895 M N 0.202 119.759 119.600 -0.072 0.000 2.080 895 M HA -0.147 4.165 4.480 -0.281 0.000 0.260 895 M C 2.540 178.883 176.300 0.071 0.000 1.068 895 M CA 1.976 57.246 55.300 -0.049 0.000 1.109 895 M CB -1.373 31.245 32.600 0.030 0.000 1.342 895 M HN 0.368 nan 8.290 nan 0.000 0.405 896 A N -0.472 122.410 122.820 0.103 0.000 1.933 896 A HA -0.166 3.986 4.320 -0.281 0.000 0.218 896 A C 2.200 179.789 177.584 0.007 0.000 1.175 896 A CA 1.540 53.600 52.037 0.038 0.000 0.628 896 A CB -0.579 18.439 19.000 0.029 0.000 0.814 896 A HN 0.439 nan 8.150 nan 0.000 0.444 897 E N 0.001 120.206 120.200 0.009 0.000 2.047 897 E HA -0.119 4.063 4.350 -0.281 0.000 0.191 897 E C 1.984 178.599 176.600 0.024 0.000 0.987 897 E CA 1.102 57.507 56.400 0.008 0.000 0.799 897 E CB -0.233 29.465 29.700 -0.004 0.000 0.752 897 E HN 0.693 nan 8.360 nan 0.000 0.449 898 I N 0.613 121.188 120.570 0.009 0.000 2.252 898 I HA -0.231 3.770 4.170 -0.281 0.000 0.245 898 I C 2.360 178.572 176.117 0.160 0.000 1.102 898 I CA 0.739 62.066 61.300 0.045 0.000 1.385 898 I CB -0.169 37.789 38.000 -0.071 0.000 1.064 898 I HN 0.055 nan 8.210 nan 0.000 0.414 899 I N 0.491 121.169 120.570 0.179 0.000 2.614 899 I HA -0.211 3.790 4.170 -0.281 0.000 0.258 899 I C 2.351 178.607 176.117 0.231 0.000 1.189 899 I CA 1.349 62.812 61.300 0.272 0.000 1.462 899 I CB -0.228 37.937 38.000 0.274 0.000 1.092 899 I HN 0.297 nan 8.210 nan 0.000 0.442 900 S N -1.190 114.594 115.700 0.140 0.000 2.511 900 S HA 0.131 4.432 4.470 -0.281 0.000 0.214 900 S C 1.449 176.123 174.600 0.125 0.000 0.997 900 S CA -0.049 58.233 58.200 0.138 0.000 0.908 900 S CB 0.342 63.570 63.200 0.047 0.000 0.803 900 S HN 0.182 nan 8.310 nan 0.000 0.504 901 V N 0.650 120.629 119.914 0.109 0.000 3.013 901 V HA 0.145 4.096 4.120 -0.281 0.000 0.238 901 V C 2.388 178.551 176.094 0.116 0.000 1.161 901 V CA 0.442 62.797 62.300 0.091 0.000 1.170 901 V CB 0.070 31.931 31.823 0.063 0.000 0.917 901 V HN 0.286 nan 8.190 nan 0.000 0.478 902 Q N 0.068 119.960 119.800 0.153 0.000 2.107 902 Q HA 0.071 4.242 4.340 -0.281 0.000 0.195 902 Q C 2.374 178.502 176.000 0.213 0.000 0.964 902 Q CA 1.193 57.144 55.803 0.246 0.000 0.833 902 Q CB -0.688 28.196 28.738 0.243 0.000 0.910 902 Q HN 0.442 nan 8.270 nan 0.000 0.465 903 V N 2.475 122.495 119.914 0.178 0.000 2.278 903 V HA -0.231 3.721 4.120 -0.281 0.000 0.251 903 V C -0.676 175.356 176.094 -0.104 0.000 1.062 903 V CA 2.308 64.623 62.300 0.025 0.000 1.038 903 V CB -1.832 30.085 31.823 0.156 0.000 0.646 903 V HN 0.217 nan 8.190 nan 0.000 0.447 904 P HA -0.163 nan 4.420 nan 0.000 0.216 904 P C 1.584 178.786 177.300 -0.163 0.000 1.150 904 P CA 1.410 64.382 63.100 -0.214 0.000 0.843 904 P CB -0.092 31.552 31.700 -0.092 0.000 0.787 905 K N -0.827 119.522 120.400 -0.085 0.000 2.147 905 K HA -0.085 4.066 4.320 -0.281 0.000 0.205 905 K C 2.001 178.490 176.600 -0.184 0.000 1.049 905 K CA 1.164 57.389 56.287 -0.104 0.000 0.936 905 K CB -0.507 31.964 32.500 -0.049 0.000 0.722 905 K HN 0.235 nan 8.250 nan 0.000 0.446 906 I N 0.952 121.388 120.570 -0.223 0.000 2.233 906 I HA -0.232 3.770 4.170 -0.281 0.000 0.243 906 I C 2.103 178.107 176.117 -0.188 0.000 1.093 906 I CA 1.031 62.178 61.300 -0.254 0.000 1.380 906 I CB -0.244 37.547 38.000 -0.350 0.000 1.067 906 I HN 0.066 nan 8.210 nan 0.000 0.413 907 L N 0.553 121.651 121.223 -0.208 0.000 2.201 907 L HA -0.133 4.038 4.340 -0.281 0.000 0.212 907 L C 2.555 179.330 176.870 -0.158 0.000 1.105 907 L CA 1.364 56.092 54.840 -0.187 0.000 0.775 907 L CB -0.627 41.248 42.059 -0.307 0.000 0.913 907 L HN 0.347 nan 8.230 nan 0.000 0.440 908 S N -0.789 114.815 115.700 -0.160 0.000 2.562 908 S HA 0.146 4.447 4.470 -0.281 0.000 0.221 908 S C 1.560 176.106 174.600 -0.091 0.000 0.975 908 S CA 0.396 58.526 58.200 -0.116 0.000 0.918 908 S CB 0.369 63.505 63.200 -0.106 0.000 0.772 908 S HN 0.538 nan 8.310 nan 0.000 0.531 909 G N 1.361 110.101 108.800 -0.100 0.000 2.157 909 G HA2 -0.274 3.517 3.960 -0.281 0.000 0.248 909 G HA3 -0.274 3.517 3.960 -0.281 0.000 0.248 909 G C 0.721 175.563 174.900 -0.096 0.000 0.979 909 G CA 0.420 45.469 45.100 -0.084 0.000 0.650 909 G HN 0.543 nan 8.290 nan 0.000 0.529 910 K N -0.807 119.522 120.400 -0.117 0.000 2.228 910 K HA 0.331 4.483 4.320 -0.281 0.000 0.202 910 K C 0.643 177.136 176.600 -0.179 0.000 1.051 910 K CA 1.102 57.316 56.287 -0.122 0.000 0.960 910 K CB 0.529 32.967 32.500 -0.104 0.000 0.743 910 K HN 0.300 nan 8.250 nan 0.000 0.458 911 V N 2.093 121.861 119.914 -0.243 0.000 2.483 911 V HA 0.244 4.195 4.120 -0.281 0.000 0.297 911 V C -0.788 175.154 176.094 -0.253 0.000 1.027 911 V CA -0.904 61.183 62.300 -0.354 0.000 0.855 911 V CB 1.694 33.097 31.823 -0.699 0.000 0.995 911 V HN 0.054 nan 8.190 nan 0.000 0.424 912 K N 5.094 125.381 120.400 -0.188 0.000 2.318 912 K HA 0.628 4.779 4.320 -0.281 0.000 0.249 912 K C -2.876 173.661 176.600 -0.106 0.000 0.942 912 K CA -1.946 54.277 56.287 -0.106 0.000 0.808 912 K CB 2.651 35.125 32.500 -0.043 0.000 1.189 912 K HN 0.318 nan 8.250 nan 0.000 0.428 913 P HA 0.174 nan 4.420 nan 0.000 0.274 913 P C -0.659 176.522 177.300 -0.199 0.000 1.237 913 P CA -0.215 62.766 63.100 -0.198 0.000 0.793 913 P CB 0.521 32.009 31.700 -0.353 0.000 0.977 914 I N 2.543 122.982 120.570 -0.218 0.000 2.307 914 I HA 0.222 4.223 4.170 -0.281 0.000 0.287 914 I C -0.142 175.812 176.117 -0.271 0.000 1.054 914 I CA -0.498 60.703 61.300 -0.164 0.000 1.218 914 I CB -0.046 37.892 38.000 -0.103 0.000 1.398 914 I HN 0.297 nan 8.210 nan 0.000 0.475 915 Y N 4.698 124.941 120.300 -0.095 0.000 2.307 915 Y HA 0.207 4.587 4.550 -0.283 0.000 0.324 915 Y C 0.786 176.611 175.900 -0.125 0.000 1.238 915 Y CA -0.058 58.011 58.100 -0.053 0.000 1.280 915 Y CB 0.887 39.363 38.460 0.026 0.000 1.248 915 Y HN 0.409 nan 8.280 nan 0.000 0.508 916 F N -0.628 119.405 119.950 0.139 0.000 2.179 916 F HA -0.029 4.330 4.527 -0.280 0.000 0.292 916 F C 1.072 176.766 175.800 -0.177 0.000 1.089 916 F CA 0.894 58.856 58.000 -0.062 0.000 1.295 916 F CB 0.143 39.033 39.000 -0.184 0.000 1.041 916 F HN 0.442 nan 8.300 nan 0.000 0.487 917 H N -0.852 118.393 119.070 0.290 0.000 2.533 917 H HA 0.314 4.704 4.556 -0.276 0.000 0.343 917 H C 0.134 175.512 175.328 0.082 0.000 1.160 917 H CA -0.597 55.549 56.048 0.165 0.000 1.218 917 H CB 1.138 30.965 29.762 0.109 0.000 1.566 917 H HN -0.087 nan 8.280 nan 0.000 0.522 918 T N 0.000 114.647 114.554 0.154 0.000 3.816 918 T HA 0.000 4.181 4.350 -0.281 0.000 0.228 918 T CA 0.000 62.119 62.100 0.032 0.000 1.349 918 T CB 0.000 68.890 68.868 0.037 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658