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 2pnu_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 RIIACXXXXX TSCSRRFYQL TKLLDSVQPI DATA SEQUENCE ARELHQFTFD LLIKSHMVSV DFPEMMAEII SVQVPKILSG KVKPIYFHTQ 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 0.000 176.021 176.000 0.035 0.000 1.003 670 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 670 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 671 P HA 0.079 nan 4.420 nan 0.000 0.235 671 P C 0.459 177.798 177.300 0.064 0.000 1.765 671 P CA -0.011 63.125 63.100 0.059 0.000 1.034 671 P CB -0.078 31.654 31.700 0.055 0.000 1.984 672 I N 0.258 120.870 120.570 0.069 0.000 2.118 672 I HA -0.277 3.599 4.170 -0.490 0.000 0.241 672 I C 2.049 178.222 176.117 0.092 0.000 1.070 672 I CA 1.470 62.811 61.300 0.069 0.000 1.327 672 I CB -1.440 36.601 38.000 0.068 0.000 1.034 672 I HN 0.106 nan 8.210 nan 0.000 0.405 673 F N 1.548 121.484 119.950 -0.024 0.000 2.095 673 F HA -0.209 4.023 4.527 -0.491 0.000 0.298 673 F C 2.456 178.253 175.800 -0.006 0.000 1.104 673 F CA 1.622 59.601 58.000 -0.036 0.000 1.232 673 F CB -0.497 38.459 39.000 -0.073 0.000 0.987 673 F HN -0.080 nan 8.300 nan 0.000 0.475 674 L N -0.002 121.211 121.223 -0.017 0.000 2.083 674 L HA -0.250 3.796 4.340 -0.490 0.000 0.209 674 L C 2.237 179.048 176.870 -0.098 0.000 1.083 674 L CA 1.086 55.869 54.840 -0.096 0.000 0.752 674 L CB -0.830 41.248 42.059 0.032 0.000 0.899 674 L HN 0.172 nan 8.230 nan 0.000 0.433 675 N N -0.187 118.486 118.700 -0.046 0.000 2.104 675 N HA -0.155 4.291 4.740 -0.490 0.000 0.190 675 N C 1.874 177.351 175.510 -0.056 0.000 1.024 675 N CA 1.286 54.318 53.050 -0.029 0.000 0.853 675 N CB -0.497 37.989 38.487 -0.003 0.000 1.008 675 N HN 0.102 nan 8.380 nan 0.000 0.424 676 V N 1.852 121.706 119.914 -0.099 0.000 2.295 676 V HA -0.176 3.650 4.120 -0.490 0.000 0.246 676 V C 2.422 178.437 176.094 -0.132 0.000 1.049 676 V CA 1.218 63.453 62.300 -0.108 0.000 1.024 676 V CB -0.594 31.152 31.823 -0.128 0.000 0.648 676 V HN 0.252 nan 8.190 nan 0.000 0.447 677 L N -0.126 120.950 121.223 -0.246 0.000 2.079 677 L HA -0.205 3.841 4.340 -0.490 0.000 0.210 677 L C 2.653 179.511 176.870 -0.019 0.000 1.081 677 L CA 1.869 56.616 54.840 -0.156 0.000 0.752 677 L CB -0.606 41.295 42.059 -0.265 0.000 0.896 677 L HN 0.394 nan 8.230 nan 0.000 0.433 678 E N 0.668 120.849 120.200 -0.032 0.000 2.072 678 E HA -0.163 3.893 4.350 -0.490 0.000 0.191 678 E C 2.134 178.755 176.600 0.035 0.000 0.985 678 E CA 1.465 57.874 56.400 0.015 0.000 0.801 678 E CB -0.109 29.597 29.700 0.010 0.000 0.750 678 E HN 0.335 nan 8.360 nan 0.000 0.452 679 A N 0.940 123.772 122.820 0.020 0.000 1.933 679 A HA -0.121 3.905 4.320 -0.490 0.000 0.218 679 A C 2.262 179.884 177.584 0.063 0.000 1.175 679 A CA 1.673 53.730 52.037 0.033 0.000 0.628 679 A CB -0.899 18.111 19.000 0.017 0.000 0.814 679 A HN 0.524 nan 8.150 nan 0.000 0.444 680 I N -3.015 117.607 120.570 0.085 0.000 3.728 680 I HA 0.218 4.094 4.170 -0.490 0.000 0.307 680 I C 0.557 176.842 176.117 0.281 0.000 1.276 680 I CA -0.027 61.368 61.300 0.158 0.000 1.285 680 I CB -0.182 37.886 38.000 0.112 0.000 1.038 680 I HN 0.087 nan 8.210 nan 0.000 0.445 681 E N 4.026 124.349 120.200 0.206 0.000 2.493 681 E HA 0.167 4.223 4.350 -0.490 0.000 0.255 681 E C -2.114 174.531 176.600 0.076 0.000 0.999 681 E CA -1.570 54.912 56.400 0.137 0.000 0.934 681 E CB 0.140 29.890 29.700 0.083 0.000 0.940 681 E HN 0.249 nan 8.360 nan 0.000 0.473 682 P HA 0.104 nan 4.420 nan 0.000 0.268 682 P C -0.021 177.245 177.300 -0.057 0.000 1.208 682 P CA 0.081 63.169 63.100 -0.020 0.000 0.777 682 P CB 0.902 32.536 31.700 -0.109 0.000 0.875 683 G N 0.680 109.440 108.800 -0.068 0.000 2.509 683 G HA2 0.333 3.999 3.960 -0.490 0.000 0.269 683 G HA3 0.333 3.999 3.960 -0.490 0.000 0.269 683 G C -0.518 174.319 174.900 -0.104 0.000 1.416 683 G CA -0.605 44.463 45.100 -0.054 0.000 1.052 683 G HN 0.394 nan 8.290 nan 0.000 0.542 684 V N -0.405 119.475 119.914 -0.057 0.000 2.673 684 V HA 0.244 4.070 4.120 -0.490 0.000 0.303 684 V C 0.156 176.201 176.094 -0.082 0.000 1.046 684 V CA -0.029 62.245 62.300 -0.042 0.000 1.126 684 V CB 1.080 32.906 31.823 0.005 0.000 0.934 684 V HN 0.341 nan 8.190 nan 0.000 0.487 685 V N 4.202 124.071 119.914 -0.075 0.000 2.487 685 V HA 0.344 4.170 4.120 -0.490 0.000 0.298 685 V C -0.041 176.056 176.094 0.006 0.000 1.028 685 V CA -0.614 61.651 62.300 -0.058 0.000 0.860 685 V CB 1.635 33.399 31.823 -0.098 0.000 0.991 685 V HN 1.044 nan 8.190 nan 0.000 0.427 686 C N 3.048 122.368 119.300 0.033 0.000 2.405 686 C HA 0.661 4.827 4.460 -0.490 0.000 0.365 686 C C 1.658 176.671 174.990 0.039 0.000 1.233 686 C CA 0.035 59.070 59.018 0.030 0.000 2.230 686 C CB 0.825 28.584 27.740 0.033 0.000 2.443 686 C HN 1.020 nan 8.230 nan 0.000 0.556 687 A N 1.207 124.045 122.820 0.030 0.000 2.044 687 A HA 0.468 4.494 4.320 -0.490 0.000 0.213 687 A C 1.868 179.483 177.584 0.052 0.000 1.169 687 A CA 1.039 53.097 52.037 0.035 0.000 0.724 687 A CB -0.819 18.192 19.000 0.017 0.000 0.840 687 A HN 2.192 nan 8.150 nan 0.000 0.463 688 G N -1.182 107.652 108.800 0.056 0.000 2.143 688 G HA2 -0.299 3.367 3.960 -0.490 0.000 0.249 688 G HA3 -0.299 3.367 3.960 -0.490 0.000 0.249 688 G C 0.138 175.074 174.900 0.061 0.000 0.981 688 G CA 0.557 45.685 45.100 0.047 0.000 0.665 688 G HN 0.989 nan 8.290 nan 0.000 0.528 689 H N 0.949 120.011 119.070 -0.013 0.000 2.790 689 H HA 0.453 4.715 4.556 -0.489 0.000 0.358 689 H C 0.032 175.355 175.328 -0.009 0.000 1.103 689 H CA 0.549 56.589 56.048 -0.013 0.000 1.426 689 H CB 0.967 30.726 29.762 -0.005 0.000 1.424 689 H HN 0.114 nan 8.280 nan 0.000 0.599 690 D N 3.019 123.048 120.400 -0.618 0.000 2.428 690 D HA 0.032 4.378 4.640 -0.490 0.000 0.221 690 D C -0.090 175.949 176.300 -0.435 0.000 1.123 690 D CA -0.231 53.536 54.000 -0.388 0.000 0.869 690 D CB 0.059 40.689 40.800 -0.283 0.000 1.032 690 D HN 0.559 nan 8.370 nan 0.000 0.506 691 N N 3.190 121.807 118.700 -0.138 0.000 2.449 691 N HA -0.006 4.440 4.740 -0.490 0.000 0.191 691 N C 0.424 175.927 175.510 -0.011 0.000 1.161 691 N CA 0.055 53.109 53.050 0.007 0.000 0.863 691 N CB 0.344 38.880 38.487 0.081 0.000 0.980 691 N HN 0.465 nan 8.380 nan 0.000 0.458 692 N N 0.215 118.884 118.700 -0.053 0.000 2.356 692 N HA 0.013 4.459 4.740 -0.490 0.000 0.178 692 N C 0.157 175.648 175.510 -0.031 0.000 1.075 692 N CA 0.263 53.294 53.050 -0.032 0.000 0.889 692 N CB 0.565 39.031 38.487 -0.035 0.000 0.999 692 N HN 0.216 nan 8.380 nan 0.000 0.464 693 Q N 1.666 121.433 119.800 -0.055 0.000 2.259 693 Q HA 0.332 4.378 4.340 -0.490 0.000 0.246 693 Q C -2.063 173.944 176.000 0.011 0.000 0.920 693 Q CA -1.581 54.201 55.803 -0.035 0.000 0.895 693 Q CB 0.714 29.410 28.738 -0.070 0.000 1.220 693 Q HN 0.175 nan 8.270 nan 0.000 0.439 694 P HA 0.034 nan 4.420 nan 0.000 0.269 694 P C -0.623 176.740 177.300 0.105 0.000 1.209 694 P CA -0.207 62.936 63.100 0.072 0.000 0.776 694 P CB 0.698 32.437 31.700 0.064 0.000 0.876 695 D N 0.880 121.378 120.400 0.163 0.000 2.455 695 D HA 0.201 4.547 4.640 -0.490 0.000 0.241 695 D C 0.527 176.886 176.300 0.098 0.000 1.138 695 D CA 0.771 54.856 54.000 0.141 0.000 0.877 695 D CB 0.425 41.322 40.800 0.161 0.000 1.187 695 D HN 0.434 nan 8.370 nan 0.000 0.451 696 S N 0.911 116.649 115.700 0.063 0.000 2.537 696 S HA 0.242 4.418 4.470 -0.490 0.000 0.270 696 S C 0.446 175.092 174.600 0.077 0.000 1.142 696 S CA -0.908 57.337 58.200 0.074 0.000 0.870 696 S CB 0.992 64.239 63.200 0.079 0.000 1.112 696 S HN 0.277 nan 8.310 nan 0.000 0.466 697 F N 2.760 122.692 119.950 -0.030 0.000 2.065 697 F HA -0.028 4.204 4.527 -0.491 0.000 0.298 697 F C 2.431 178.231 175.800 -0.000 0.000 1.112 697 F CA 2.494 60.482 58.000 -0.020 0.000 1.212 697 F CB -0.967 38.027 39.000 -0.011 0.000 0.975 697 F HN 0.861 nan 8.300 nan 0.000 0.476 698 A N 0.391 123.161 122.820 -0.084 0.000 1.883 698 A HA -0.087 3.939 4.320 -0.490 0.000 0.217 698 A C 2.438 179.922 177.584 -0.166 0.000 1.186 698 A CA 2.216 54.142 52.037 -0.185 0.000 0.624 698 A CB -1.648 17.346 19.000 -0.011 0.000 0.822 698 A HN 0.576 nan 8.150 nan 0.000 0.444 699 A N -0.497 122.289 122.820 -0.056 0.000 1.898 699 A HA 0.042 4.068 4.320 -0.490 0.000 0.216 699 A C 2.188 179.790 177.584 0.029 0.000 1.181 699 A CA 1.380 53.426 52.037 0.015 0.000 0.620 699 A CB -0.553 18.499 19.000 0.086 0.000 0.819 699 A HN 0.463 nan 8.150 nan 0.000 0.442 700 L N -0.596 120.599 121.223 -0.047 0.000 2.017 700 L HA -0.140 3.906 4.340 -0.490 0.000 0.208 700 L C 2.413 179.180 176.870 -0.172 0.000 1.073 700 L CA 0.714 55.480 54.840 -0.123 0.000 0.745 700 L CB -0.438 41.538 42.059 -0.138 0.000 0.894 700 L HN 0.289 nan 8.230 nan 0.000 0.432 701 L N -0.764 120.279 121.223 -0.301 0.000 2.141 701 L HA -0.121 3.925 4.340 -0.490 0.000 0.209 701 L C 2.635 179.316 176.870 -0.315 0.000 1.094 701 L CA 1.390 56.020 54.840 -0.350 0.000 0.763 701 L CB -1.025 40.684 42.059 -0.582 0.000 0.908 701 L HN 0.237 nan 8.230 nan 0.000 0.437 702 S N -0.568 114.976 115.700 -0.260 0.000 2.383 702 S HA -0.117 4.059 4.470 -0.490 0.000 0.227 702 S C 2.179 176.702 174.600 -0.130 0.000 1.026 702 S CA 1.273 59.351 58.200 -0.202 0.000 0.981 702 S CB 0.079 63.200 63.200 -0.131 0.000 0.818 702 S HN 0.385 nan 8.310 nan 0.000 0.472 703 S N 1.474 117.130 115.700 -0.073 0.000 2.387 703 S HA 0.136 4.312 4.470 -0.490 0.000 0.226 703 S C 1.757 176.296 174.600 -0.103 0.000 1.026 703 S CA 0.620 58.804 58.200 -0.026 0.000 0.972 703 S CB -0.284 62.959 63.200 0.072 0.000 0.814 703 S HN 0.351 nan 8.310 nan 0.000 0.477 704 L N 1.606 122.719 121.223 -0.183 0.000 2.093 704 L HA -0.104 3.942 4.340 -0.490 0.000 0.208 704 L C 2.171 178.969 176.870 -0.121 0.000 1.085 704 L CA 0.822 55.527 54.840 -0.225 0.000 0.755 704 L CB -0.531 41.333 42.059 -0.326 0.000 0.904 704 L HN 0.255 nan 8.230 nan 0.000 0.435 705 N N -0.151 118.454 118.700 -0.159 0.000 2.188 705 N HA -0.205 4.241 4.740 -0.490 0.000 0.184 705 N C 1.804 177.283 175.510 -0.051 0.000 1.018 705 N CA 1.104 54.072 53.050 -0.137 0.000 0.858 705 N CB -0.074 38.218 38.487 -0.326 0.000 0.989 705 N HN 0.282 nan 8.380 nan 0.000 0.426 706 E N 1.049 121.218 120.200 -0.052 0.000 2.072 706 E HA -0.102 3.954 4.350 -0.490 0.000 0.191 706 E C 1.874 178.494 176.600 0.034 0.000 0.985 706 E CA 0.581 56.977 56.400 -0.008 0.000 0.801 706 E CB -0.446 29.251 29.700 -0.006 0.000 0.750 706 E HN 0.202 nan 8.360 nan 0.000 0.452 707 L N 0.108 121.349 121.223 0.030 0.000 2.046 707 L HA 0.044 4.090 4.340 -0.490 0.000 0.208 707 L C 2.175 179.138 176.870 0.155 0.000 1.077 707 L CA 2.434 57.316 54.840 0.070 0.000 0.747 707 L CB -1.110 40.964 42.059 0.026 0.000 0.896 707 L HN 0.241 nan 8.230 nan 0.000 0.432 708 G N -1.082 107.827 108.800 0.182 0.000 2.446 708 G HA2 -0.348 3.318 3.960 -0.490 0.000 0.217 708 G HA3 -0.348 3.318 3.960 -0.490 0.000 0.217 708 G C 1.503 176.550 174.900 0.246 0.000 1.168 708 G CA 0.829 46.157 45.100 0.380 0.000 0.771 708 G HN 0.552 nan 8.290 nan 0.000 0.551 709 E N 0.209 120.468 120.200 0.099 0.000 2.085 709 E HA -0.144 3.912 4.350 -0.490 0.000 0.194 709 E C 2.694 179.341 176.600 0.079 0.000 0.994 709 E CA 0.843 57.263 56.400 0.034 0.000 0.801 709 E CB -0.056 29.653 29.700 0.015 0.000 0.743 709 E HN 0.416 nan 8.360 nan 0.000 0.453 710 R N -0.108 120.467 120.500 0.125 0.000 2.075 710 R HA -0.101 3.945 4.340 -0.490 0.000 0.232 710 R C 2.571 179.047 176.300 0.294 0.000 1.126 710 R CA 1.227 57.429 56.100 0.169 0.000 0.963 710 R CB -0.196 30.210 30.300 0.176 0.000 0.858 710 R HN 0.229 nan 8.270 nan 0.000 0.435 711 Q N 0.632 120.630 119.800 0.330 0.000 2.124 711 Q HA -0.131 3.915 4.340 -0.490 0.000 0.202 711 Q C 2.179 178.476 176.000 0.494 0.000 0.977 711 Q CA 0.987 57.034 55.803 0.407 0.000 0.850 711 Q CB -0.203 28.768 28.738 0.389 0.000 0.901 711 Q HN 0.206 nan 8.270 nan 0.000 0.429 712 L N 0.173 121.637 121.223 0.400 0.000 2.083 712 L HA -0.124 3.922 4.340 -0.490 0.000 0.209 712 L C 2.185 179.123 176.870 0.113 0.000 1.083 712 L CA 1.276 56.209 54.840 0.155 0.000 0.752 712 L CB -0.618 41.259 42.059 -0.303 0.000 0.899 712 L HN -0.075 nan 8.230 nan 0.000 0.433 713 V N -0.425 119.529 119.914 0.067 0.000 2.343 713 V HA -0.323 3.503 4.120 -0.490 0.000 0.247 713 V C 2.591 178.681 176.094 -0.007 0.000 1.051 713 V CA 1.972 64.262 62.300 -0.018 0.000 1.036 713 V CB -0.952 30.807 31.823 -0.108 0.000 0.654 713 V HN 0.558 nan 8.190 nan 0.000 0.451 714 H N -0.631 118.510 119.070 0.119 0.000 2.357 714 H HA -0.063 4.199 4.556 -0.489 0.000 0.301 714 H C 2.405 177.835 175.328 0.170 0.000 1.082 714 H CA 1.819 57.941 56.048 0.123 0.000 1.342 714 H CB -0.172 29.645 29.762 0.092 0.000 1.389 714 H HN 0.310 nan 8.280 nan 0.000 0.511 715 V N 0.646 120.753 119.914 0.321 0.000 2.407 715 V HA -0.188 3.638 4.120 -0.490 0.000 0.248 715 V C 2.764 179.049 176.094 0.318 0.000 1.055 715 V CA 1.087 63.590 62.300 0.339 0.000 1.049 715 V CB -0.542 31.530 31.823 0.415 0.000 0.662 715 V HN 0.163 nan 8.190 nan 0.000 0.455 716 V N -0.177 119.854 119.914 0.195 0.000 2.343 716 V HA -0.272 3.554 4.120 -0.490 0.000 0.247 716 V C 2.432 178.579 176.094 0.089 0.000 1.051 716 V CA 2.035 64.401 62.300 0.110 0.000 1.036 716 V CB -0.679 31.185 31.823 0.068 0.000 0.654 716 V HN 0.546 nan 8.190 nan 0.000 0.451 717 K N -1.251 119.219 120.400 0.117 0.000 2.057 717 K HA -0.236 3.790 4.320 -0.490 0.000 0.206 717 K C 1.957 178.632 176.600 0.126 0.000 1.050 717 K CA 1.921 58.270 56.287 0.103 0.000 0.935 717 K CB -0.320 32.240 32.500 0.101 0.000 0.715 717 K HN 0.638 nan 8.250 nan 0.000 0.439 718 W N 1.791 123.084 121.300 -0.011 0.000 2.354 718 W HA -0.216 4.150 4.660 -0.489 0.000 0.315 718 W C 2.205 178.642 176.519 -0.137 0.000 1.206 718 W CA 2.141 59.462 57.345 -0.041 0.000 1.290 718 W CB -0.494 28.954 29.460 -0.020 0.000 1.152 718 W HN 0.054 nan 8.180 nan 0.000 0.489 719 A N 0.798 123.423 122.820 -0.325 0.000 1.908 719 A HA -0.248 3.778 4.320 -0.490 0.000 0.218 719 A C 1.948 178.971 177.584 -0.935 0.000 1.181 719 A CA 2.172 53.614 52.037 -0.993 0.000 0.627 719 A CB -0.863 17.596 19.000 -0.902 0.000 0.818 719 A HN 0.426 nan 8.150 nan 0.000 0.445 720 K N -0.499 119.661 120.400 -0.399 0.000 2.362 720 K HA 0.047 4.073 4.320 -0.490 0.000 0.200 720 K C 1.618 178.217 176.600 -0.002 0.000 1.046 720 K CA 0.765 57.043 56.287 -0.014 0.000 0.952 720 K CB -0.170 32.388 32.500 0.095 0.000 0.753 720 K HN 0.461 nan 8.250 nan 0.000 0.466 721 A N 0.675 123.417 122.820 -0.131 0.000 2.308 721 A HA 0.169 4.195 4.320 -0.490 0.000 0.217 721 A C 0.595 178.109 177.584 -0.117 0.000 1.216 721 A CA -0.203 51.786 52.037 -0.080 0.000 0.864 721 A CB 0.076 19.039 19.000 -0.061 0.000 0.902 721 A HN 0.083 nan 8.150 nan 0.000 0.499 722 L N 1.014 122.108 121.223 -0.214 0.000 2.426 722 L HA 0.227 4.273 4.340 -0.490 0.000 0.271 722 L C -2.237 174.732 176.870 0.166 0.000 1.169 722 L CA -1.919 52.857 54.840 -0.107 0.000 0.836 722 L CB 0.585 42.496 42.059 -0.247 0.000 1.112 722 L HN 0.033 nan 8.230 nan 0.000 0.465 723 P HA -0.003 nan 4.420 nan 0.000 0.261 723 P C 0.711 178.218 177.300 0.345 0.000 1.183 723 P CA 0.888 64.142 63.100 0.258 0.000 0.761 723 P CB 0.627 32.479 31.700 0.254 0.000 0.785 724 G N 2.883 111.854 108.800 0.286 0.000 2.220 724 G HA2 -0.397 3.269 3.960 -0.490 0.000 0.269 724 G HA3 -0.397 3.269 3.960 -0.490 0.000 0.269 724 G C 0.914 176.092 174.900 0.462 0.000 0.977 724 G CA 0.334 45.651 45.100 0.362 0.000 0.634 724 G HN 0.503 nan 8.290 nan 0.000 0.539 725 F N 1.487 121.605 119.950 0.280 0.000 2.126 725 F HA 0.020 4.253 4.527 -0.490 0.000 0.299 725 F C 2.622 178.568 175.800 0.243 0.000 1.096 725 F CA 2.254 60.421 58.000 0.279 0.000 1.255 725 F CB -0.133 38.955 39.000 0.146 0.000 0.997 725 F HN 0.203 nan 8.300 nan 0.000 0.479 726 R N 0.168 120.796 120.500 0.214 0.000 2.328 726 R HA -0.080 3.966 4.340 -0.490 0.000 0.207 726 R C 1.387 177.650 176.300 -0.060 0.000 1.056 726 R CA 1.055 57.189 56.100 0.057 0.000 1.016 726 R CB -0.656 29.700 30.300 0.093 0.000 0.872 726 R HN 0.524 nan 8.270 nan 0.000 0.471 727 N N 0.018 118.673 118.700 -0.075 0.000 2.463 727 N HA 0.021 4.467 4.740 -0.490 0.000 0.181 727 N C -0.017 175.242 175.510 -0.418 0.000 1.078 727 N CA -0.109 52.687 53.050 -0.423 0.000 0.902 727 N CB 0.259 38.175 38.487 -0.952 0.000 0.970 727 N HN 0.051 nan 8.380 nan 0.000 0.451 728 L N 1.107 122.324 121.223 -0.011 0.000 2.436 728 L HA 0.061 4.107 4.340 -0.490 0.000 0.265 728 L C 1.021 177.896 176.870 0.009 0.000 1.168 728 L CA -0.466 54.458 54.840 0.140 0.000 0.815 728 L CB 0.356 42.437 42.059 0.036 0.000 1.109 728 L HN 0.309 nan 8.230 nan 0.000 0.462 729 H N 1.257 120.323 119.070 -0.007 0.000 2.972 729 H HA -0.028 4.234 4.556 -0.490 0.000 0.343 729 H C 0.846 176.147 175.328 -0.044 0.000 1.054 729 H CA 0.037 56.068 56.048 -0.028 0.000 1.412 729 H CB 1.307 31.068 29.762 -0.002 0.000 1.385 729 H HN 0.406 nan 8.280 nan 0.000 0.600 730 V N 4.408 124.347 119.914 0.042 0.000 2.380 730 V HA -0.279 3.547 4.120 -0.490 0.000 0.251 730 V C 1.997 178.214 176.094 0.204 0.000 1.063 730 V CA 2.213 64.572 62.300 0.098 0.000 1.055 730 V CB -0.277 31.554 31.823 0.012 0.000 0.657 730 V HN 0.733 nan 8.190 nan 0.000 0.455 731 D N -0.242 120.397 120.400 0.398 0.000 2.183 731 D HA -0.126 4.220 4.640 -0.490 0.000 0.203 731 D C 1.867 178.186 176.300 0.031 0.000 0.969 731 D CA 1.168 55.232 54.000 0.106 0.000 0.842 731 D CB -0.228 40.538 40.800 -0.057 0.000 0.957 731 D HN 0.435 nan 8.370 nan 0.000 0.484 732 D N 0.815 121.250 120.400 0.058 0.000 2.144 732 D HA -0.094 4.253 4.640 -0.490 0.000 0.200 732 D C 2.139 178.462 176.300 0.039 0.000 0.978 732 D CA 0.586 54.607 54.000 0.035 0.000 0.833 732 D CB -0.119 40.730 40.800 0.082 0.000 0.961 732 D HN 0.341 nan 8.370 nan 0.000 0.470 733 Q N -0.292 119.516 119.800 0.013 0.000 2.030 733 Q HA -0.167 3.879 4.340 -0.490 0.000 0.204 733 Q C 2.072 178.194 176.000 0.203 0.000 0.986 733 Q CA 1.197 57.014 55.803 0.023 0.000 0.843 733 Q CB -0.163 28.566 28.738 -0.016 0.000 0.904 733 Q HN 0.169 nan 8.270 nan 0.000 0.420 734 M N 0.446 120.105 119.600 0.098 0.000 2.229 734 M HA -0.033 4.153 4.480 -0.490 0.000 0.264 734 M C 1.905 178.152 176.300 -0.087 0.000 1.063 734 M CA 1.421 56.744 55.300 0.038 0.000 1.114 734 M CB -0.444 32.159 32.600 0.006 0.000 1.387 734 M HN 0.200 nan 8.290 nan 0.000 0.420 735 A N -0.962 121.764 122.820 -0.157 0.000 1.858 735 A HA -0.111 3.915 4.320 -0.490 0.000 0.216 735 A C 2.160 179.422 177.584 -0.536 0.000 1.190 735 A CA 2.073 53.828 52.037 -0.471 0.000 0.617 735 A CB -1.249 17.578 19.000 -0.290 0.000 0.827 735 A HN 0.325 nan 8.150 nan 0.000 0.443 736 V N 0.202 120.065 119.914 -0.087 0.000 2.407 736 V HA -0.278 3.548 4.120 -0.490 0.000 0.248 736 V C 2.421 178.582 176.094 0.113 0.000 1.055 736 V CA 2.041 64.412 62.300 0.118 0.000 1.049 736 V CB -0.720 31.280 31.823 0.294 0.000 0.662 736 V HN 0.557 nan 8.190 nan 0.000 0.455 737 I N -0.377 120.262 120.570 0.115 0.000 2.179 737 I HA -0.296 3.580 4.170 -0.490 0.000 0.242 737 I C 2.691 178.883 176.117 0.124 0.000 1.088 737 I CA 1.660 63.040 61.300 0.133 0.000 1.357 737 I CB -0.349 37.730 38.000 0.131 0.000 1.051 737 I HN 0.358 nan 8.210 nan 0.000 0.409 738 Q N -0.457 119.325 119.800 -0.030 0.000 2.167 738 Q HA -0.192 3.854 4.340 -0.490 0.000 0.202 738 Q C 2.126 178.204 176.000 0.130 0.000 0.970 738 Q CA 1.413 57.198 55.803 -0.029 0.000 0.855 738 Q CB -0.115 28.515 28.738 -0.181 0.000 0.911 738 Q HN 0.493 nan 8.270 nan 0.000 0.438 739 Y N 0.278 120.653 120.300 0.125 0.000 2.263 739 Y HA -0.113 4.143 4.550 -0.490 0.000 0.292 739 Y C 2.664 178.671 175.900 0.178 0.000 1.130 739 Y CA 1.110 59.273 58.100 0.105 0.000 1.179 739 Y CB -0.596 37.885 38.460 0.035 0.000 0.998 739 Y HN 0.148 nan 8.280 nan 0.000 0.532 740 S N -1.891 114.003 115.700 0.323 0.000 2.528 740 S HA -0.121 4.055 4.470 -0.490 0.000 0.219 740 S C 1.721 176.471 174.600 0.249 0.000 0.985 740 S CA -0.025 58.316 58.200 0.235 0.000 0.914 740 S CB -0.846 62.438 63.200 0.140 0.000 0.776 740 S HN 0.523 nan 8.310 nan 0.000 0.526 741 W N 2.148 123.523 121.300 0.123 0.000 2.302 741 W HA -0.238 4.130 4.660 -0.486 0.000 0.320 741 W C 2.143 178.717 176.519 0.090 0.000 1.241 741 W CA 2.153 59.557 57.345 0.098 0.000 1.264 741 W CB -0.501 29.022 29.460 0.105 0.000 1.154 741 W HN 0.356 nan 8.180 nan 0.000 0.483 742 M N 0.885 120.636 119.600 0.252 0.000 2.080 742 M HA -0.027 4.159 4.480 -0.490 0.000 0.260 742 M C 2.239 178.444 176.300 -0.157 0.000 1.068 742 M CA 2.563 57.827 55.300 -0.059 0.000 1.109 742 M CB -1.390 31.146 32.600 -0.108 0.000 1.342 742 M HN 0.070 nan 8.290 nan 0.000 0.405 743 G N -0.285 108.488 108.800 -0.046 0.000 2.421 743 G HA2 -0.186 3.480 3.960 -0.490 0.000 0.216 743 G HA3 -0.186 3.480 3.960 -0.490 0.000 0.216 743 G C 1.527 176.396 174.900 -0.052 0.000 1.171 743 G CA 1.121 46.198 45.100 -0.039 0.000 0.775 743 G HN 0.495 nan 8.290 nan 0.000 0.543 744 L N -0.007 121.158 121.223 -0.098 0.000 2.012 744 L HA -0.114 3.932 4.340 -0.490 0.000 0.210 744 L C 3.097 179.866 176.870 -0.169 0.000 1.073 744 L CA 0.970 55.731 54.840 -0.130 0.000 0.748 744 L CB -0.318 41.631 42.059 -0.183 0.000 0.891 744 L HN 0.162 nan 8.230 nan 0.000 0.431 745 M N -1.147 118.229 119.600 -0.374 0.000 2.175 745 M HA -0.121 4.065 4.480 -0.490 0.000 0.264 745 M C 2.355 178.547 176.300 -0.181 0.000 1.063 745 M CA 1.288 56.347 55.300 -0.403 0.000 1.119 745 M CB -0.906 31.207 32.600 -0.811 0.000 1.377 745 M HN 0.093 nan 8.290 nan 0.000 0.415 746 V N -0.213 119.633 119.914 -0.113 0.000 2.358 746 V HA -0.253 3.573 4.120 -0.490 0.000 0.246 746 V C 2.228 178.389 176.094 0.111 0.000 1.047 746 V CA 1.565 63.853 62.300 -0.020 0.000 1.035 746 V CB -0.787 31.034 31.823 -0.003 0.000 0.658 746 V HN 0.231 nan 8.190 nan 0.000 0.452 747 F N 1.276 121.241 119.950 0.025 0.000 2.102 747 F HA -0.117 4.115 4.527 -0.493 0.000 0.298 747 F C 2.300 178.285 175.800 0.308 0.000 1.105 747 F CA 1.400 59.522 58.000 0.202 0.000 1.239 747 F CB -0.623 38.471 39.000 0.156 0.000 0.991 747 F HN 0.079 nan 8.300 nan 0.000 0.474 748 A N 0.244 123.222 122.820 0.263 0.000 1.902 748 A HA -0.211 3.815 4.320 -0.490 0.000 0.217 748 A C 2.335 179.932 177.584 0.021 0.000 1.181 748 A CA 1.736 53.888 52.037 0.191 0.000 0.623 748 A CB -0.862 18.174 19.000 0.061 0.000 0.818 748 A HN 0.474 nan 8.150 nan 0.000 0.443 749 M N 0.139 119.715 119.600 -0.039 0.000 2.175 749 M HA -0.105 4.081 4.480 -0.490 0.000 0.264 749 M C 2.056 178.266 176.300 -0.149 0.000 1.063 749 M CA 1.902 57.121 55.300 -0.134 0.000 1.119 749 M CB -1.277 31.187 32.600 -0.228 0.000 1.377 749 M HN 0.399 nan 8.290 nan 0.000 0.415 750 G N -0.301 108.469 108.800 -0.050 0.000 2.418 750 G HA2 -0.287 3.379 3.960 -0.490 0.000 0.217 750 G HA3 -0.287 3.379 3.960 -0.490 0.000 0.217 750 G C 1.455 176.355 174.900 -0.001 0.000 1.158 750 G CA 0.637 45.762 45.100 0.042 0.000 0.771 750 G HN 0.705 nan 8.290 nan 0.000 0.545 751 W N 1.557 122.547 121.300 -0.518 0.000 2.381 751 W HA -0.027 4.337 4.660 -0.494 0.000 0.301 751 W C 2.540 178.668 176.519 -0.652 0.000 1.205 751 W CA 1.016 57.691 57.345 -1.116 0.000 1.285 751 W CB -0.072 28.229 29.460 -1.932 0.000 1.133 751 W HN 0.165 nan 8.180 nan 0.000 0.521 752 R N 0.240 120.482 120.500 -0.428 0.000 2.091 752 R HA -0.139 3.908 4.340 -0.490 0.000 0.238 752 R C 2.412 178.394 176.300 -0.531 0.000 1.136 752 R CA 1.987 57.809 56.100 -0.464 0.000 0.959 752 R CB -0.714 29.473 30.300 -0.188 0.000 0.856 752 R HN 0.057 nan 8.270 nan 0.000 0.437 753 S N 0.711 116.208 115.700 -0.339 0.000 2.382 753 S HA -0.142 4.034 4.470 -0.490 0.000 0.228 753 S C 1.481 175.891 174.600 -0.317 0.000 1.027 753 S CA 1.122 59.161 58.200 -0.268 0.000 0.991 753 S CB -0.295 62.792 63.200 -0.188 0.000 0.823 753 S HN 0.306 nan 8.310 nan 0.000 0.469 754 F N 3.189 122.826 119.950 -0.521 0.000 2.113 754 F HA -0.142 4.093 4.527 -0.487 0.000 0.297 754 F C 2.631 178.032 175.800 -0.666 0.000 1.103 754 F CA 1.909 59.571 58.000 -0.563 0.000 1.248 754 F CB -1.189 37.430 39.000 -0.635 0.000 0.999 754 F HN 0.284 nan 8.300 nan 0.000 0.475 755 T N -1.878 111.979 114.554 -1.162 0.000 2.951 755 T HA -0.063 3.993 4.350 -0.490 0.000 0.268 755 T C 1.615 175.836 174.700 -0.799 0.000 1.073 755 T CA 1.272 62.677 62.100 -1.158 0.000 1.134 755 T CB -0.421 67.784 68.868 -1.105 0.000 0.884 755 T HN 0.293 nan 8.240 nan 0.000 0.479 756 N N 1.201 119.457 118.700 -0.740 0.000 2.439 756 N HA 0.101 4.547 4.740 -0.490 0.000 0.176 756 N C 1.377 176.628 175.510 -0.432 0.000 1.029 756 N CA 1.291 53.952 53.050 -0.649 0.000 0.886 756 N CB 0.859 38.693 38.487 -1.087 0.000 1.057 756 N HN 0.554 nan 8.380 nan 0.000 0.437 757 V N -2.115 117.576 119.914 -0.372 0.000 3.111 757 V HA 0.356 4.182 4.120 -0.490 0.000 0.343 757 V C 0.195 176.162 176.094 -0.212 0.000 1.417 757 V CA -0.551 61.618 62.300 -0.218 0.000 1.142 757 V CB -0.445 31.322 31.823 -0.094 0.000 1.114 757 V HN 0.064 nan 8.190 nan 0.000 0.520 758 N N 2.044 120.558 118.700 -0.311 0.000 2.716 758 N HA -0.285 4.161 4.740 -0.490 0.000 0.250 758 N C 0.659 176.087 175.510 -0.138 0.000 1.033 758 N CA 1.098 53.996 53.050 -0.254 0.000 0.727 758 N CB -1.356 37.011 38.487 -0.201 0.000 0.950 758 N HN 1.043 nan 8.380 nan 0.000 0.541 759 S N -3.087 112.531 115.700 -0.137 0.000 3.146 759 S HA -0.292 3.884 4.470 -0.490 0.000 0.285 759 S C 1.351 175.894 174.600 -0.095 0.000 1.293 759 S CA 1.027 59.156 58.200 -0.118 0.000 1.137 759 S CB -0.717 62.393 63.200 -0.150 0.000 1.357 759 S HN 0.587 nan 8.310 nan 0.000 0.678 760 R N -0.143 120.311 120.500 -0.077 0.000 2.081 760 R HA 0.144 4.190 4.340 -0.490 0.000 0.235 760 R C 1.076 177.366 176.300 -0.016 0.000 1.131 760 R CA 1.289 57.367 56.100 -0.037 0.000 0.960 760 R CB -0.219 30.063 30.300 -0.030 0.000 0.856 760 R HN 0.554 nan 8.270 nan 0.000 0.436 761 M N -0.341 119.248 119.600 -0.019 0.000 2.719 761 M HA 0.381 4.567 4.480 -0.490 0.000 0.291 761 M C -0.824 175.452 176.300 -0.039 0.000 1.264 761 M CA -0.862 54.445 55.300 0.012 0.000 0.811 761 M CB 2.349 34.986 32.600 0.062 0.000 1.756 761 M HN -0.202 nan 8.290 nan 0.000 0.464 762 L N 1.378 122.569 121.223 -0.053 0.000 2.255 762 L HA 0.290 4.336 4.340 -0.490 0.000 0.289 762 L C -1.141 175.549 176.870 -0.299 0.000 1.046 762 L CA -0.374 54.287 54.840 -0.298 0.000 0.816 762 L CB 0.311 42.049 42.059 -0.535 0.000 1.197 762 L HN 0.576 nan 8.230 nan 0.000 0.427 763 Y N 3.734 123.795 120.300 -0.399 0.000 2.636 763 Y HA 0.143 4.399 4.550 -0.490 0.000 0.334 763 Y C 0.818 176.528 175.900 -0.317 0.000 1.286 763 Y CA -0.103 57.838 58.100 -0.265 0.000 1.688 763 Y CB -0.108 38.218 38.460 -0.224 0.000 1.662 763 Y HN 0.496 nan 8.280 nan 0.000 0.465 764 F N 2.170 121.990 119.950 -0.215 0.000 2.171 764 F HA 0.011 4.246 4.527 -0.487 0.000 0.300 764 F C 1.457 177.135 175.800 -0.203 0.000 1.090 764 F CA 1.163 59.025 58.000 -0.230 0.000 1.293 764 F CB -0.077 38.721 39.000 -0.337 0.000 1.013 764 F HN 0.407 nan 8.300 nan 0.000 0.486 765 A N -1.884 120.826 122.820 -0.183 0.000 2.601 765 A HA 0.476 4.502 4.320 -0.490 0.000 0.291 765 A C -2.165 175.058 177.584 -0.602 0.000 1.075 765 A CA -1.035 50.856 52.037 -0.243 0.000 0.671 765 A CB 0.234 19.187 19.000 -0.078 0.000 1.277 765 A HN -0.175 nan 8.150 nan 0.000 0.417 766 P HA -0.121 nan 4.420 nan 0.000 0.218 766 P C 0.355 177.523 177.300 -0.221 0.000 1.148 766 P CA 1.914 64.817 63.100 -0.328 0.000 0.822 766 P CB 0.110 31.799 31.700 -0.018 0.000 0.784 767 D N -1.815 118.509 120.400 -0.127 0.000 2.388 767 D HA 0.108 4.454 4.640 -0.490 0.000 0.221 767 D C 0.078 176.383 176.300 0.007 0.000 1.133 767 D CA -0.113 53.870 54.000 -0.028 0.000 0.831 767 D CB -0.264 40.549 40.800 0.022 0.000 0.962 767 D HN 0.095 nan 8.370 nan 0.000 0.502 768 L N 0.875 122.056 121.223 -0.071 0.000 2.440 768 L HA 0.279 4.325 4.340 -0.490 0.000 0.261 768 L C -1.666 175.243 176.870 0.066 0.000 1.382 768 L CA -0.591 54.249 54.840 0.001 0.000 0.871 768 L CB 1.520 43.562 42.059 -0.028 0.000 1.052 768 L HN -0.207 nan 8.230 nan 0.000 0.509 769 V N 3.201 123.159 119.914 0.074 0.000 2.370 769 V HA 0.426 4.252 4.120 -0.490 0.000 0.283 769 V C -0.184 176.118 176.094 0.348 0.000 1.023 769 V CA -0.393 61.974 62.300 0.112 0.000 0.857 769 V CB 1.240 33.062 31.823 -0.000 0.000 0.985 769 V HN 0.293 nan 8.190 nan 0.000 0.443 770 F N 5.340 125.359 119.950 0.115 0.000 2.424 770 F HA 0.399 4.631 4.527 -0.492 0.000 0.356 770 F C 0.760 176.610 175.800 0.082 0.000 1.110 770 F CA -1.124 56.953 58.000 0.128 0.000 1.161 770 F CB 0.764 39.918 39.000 0.256 0.000 1.115 770 F HN 0.682 nan 8.300 nan 0.000 0.507 771 N N 1.791 120.597 118.700 0.176 0.000 2.538 771 N HA 0.169 4.615 4.740 -0.490 0.000 0.292 771 N C 0.732 176.336 175.510 0.157 0.000 1.262 771 N CA -0.568 52.567 53.050 0.142 0.000 0.976 771 N CB 0.363 38.920 38.487 0.117 0.000 1.161 771 N HN 0.412 nan 8.380 nan 0.000 0.598 772 E N -1.031 119.272 120.200 0.172 0.000 2.118 772 E HA -0.231 3.825 4.350 -0.490 0.000 0.195 772 E C 1.212 177.979 176.600 0.279 0.000 0.992 772 E CA 1.163 57.706 56.400 0.239 0.000 0.804 772 E CB -0.392 29.452 29.700 0.240 0.000 0.741 772 E HN 0.627 nan 8.360 nan 0.000 0.458 773 Y N 1.779 122.134 120.300 0.091 0.000 2.181 773 Y HA -0.177 4.078 4.550 -0.491 0.000 0.288 773 Y C 2.290 178.215 175.900 0.041 0.000 1.146 773 Y CA 1.661 59.801 58.100 0.068 0.000 1.164 773 Y CB -0.076 38.395 38.460 0.017 0.000 0.982 773 Y HN -0.124 nan 8.280 nan 0.000 0.515 774 R N -0.732 119.695 120.500 -0.122 0.000 2.115 774 R HA -0.139 3.907 4.340 -0.490 0.000 0.230 774 R C 2.313 178.362 176.300 -0.418 0.000 1.111 774 R CA 1.659 57.447 56.100 -0.519 0.000 0.976 774 R CB -0.302 29.427 30.300 -0.953 0.000 0.870 774 R HN 0.413 nan 8.270 nan 0.000 0.445 775 M N -1.076 118.512 119.600 -0.020 0.000 2.159 775 M HA -0.201 3.985 4.480 -0.490 0.000 0.263 775 M C 2.122 178.599 176.300 0.295 0.000 1.063 775 M CA 1.685 57.122 55.300 0.227 0.000 1.110 775 M CB -0.321 32.361 32.600 0.136 0.000 1.374 775 M HN 0.237 nan 8.290 nan 0.000 0.411 776 H N 0.576 119.763 119.070 0.195 0.000 2.343 776 H HA -0.022 4.239 4.556 -0.491 0.000 0.303 776 H C 1.883 177.187 175.328 -0.042 0.000 1.068 776 H CA 1.438 57.550 56.048 0.106 0.000 1.359 776 H CB 0.271 30.021 29.762 -0.020 0.000 1.402 776 H HN -0.025 nan 8.280 nan 0.000 0.515 777 K N 0.440 120.724 120.400 -0.194 0.000 2.209 777 K HA -0.086 3.940 4.320 -0.490 0.000 0.204 777 K C 2.203 178.788 176.600 -0.025 0.000 1.048 777 K CA 1.201 57.352 56.287 -0.226 0.000 0.940 777 K CB -0.402 31.872 32.500 -0.377 0.000 0.729 777 K HN 0.521 nan 8.250 nan 0.000 0.451 778 S N 0.310 116.022 115.700 0.019 0.000 2.561 778 S HA 0.007 4.183 4.470 -0.490 0.000 0.225 778 S C 0.567 175.406 174.600 0.399 0.000 0.977 778 S CA 0.003 58.353 58.200 0.250 0.000 0.926 778 S CB -0.218 63.137 63.200 0.259 0.000 0.769 778 S HN 0.289 nan 8.310 nan 0.000 0.533 779 R N -0.699 119.891 120.500 0.150 0.000 3.875 779 R HA -0.153 3.893 4.340 -0.490 0.000 0.321 779 R C -0.033 176.403 176.300 0.226 0.000 1.196 779 R CA 1.447 57.610 56.100 0.105 0.000 0.868 779 R CB -2.428 27.875 30.300 0.004 0.000 1.333 779 R HN 0.529 nan 8.270 nan 0.000 0.522 780 M N -1.283 118.383 119.600 0.111 0.000 2.496 780 M HA 0.122 4.308 4.480 -0.490 0.000 0.330 780 M C 1.008 177.325 176.300 0.028 0.000 1.133 780 M CA -0.186 55.045 55.300 -0.115 0.000 0.964 780 M CB 0.283 32.699 32.600 -0.306 0.000 1.401 780 M HN 0.154 nan 8.290 nan 0.000 0.520 781 Y N 1.878 122.196 120.300 0.031 0.000 2.069 781 Y HA -0.398 3.857 4.550 -0.491 0.000 0.278 781 Y C 2.725 178.660 175.900 0.059 0.000 1.175 781 Y CA 2.765 60.908 58.100 0.070 0.000 1.134 781 Y CB -0.081 38.434 38.460 0.090 0.000 0.965 781 Y HN 0.433 nan 8.280 nan 0.000 0.498 782 S N -0.525 115.320 115.700 0.241 0.000 2.370 782 S HA -0.301 3.875 4.470 -0.490 0.000 0.226 782 S C 1.744 176.364 174.600 0.033 0.000 1.033 782 S CA 1.584 59.874 58.200 0.151 0.000 1.011 782 S CB -0.678 62.612 63.200 0.150 0.000 0.852 782 S HN 0.542 nan 8.310 nan 0.000 0.457 783 Q N 0.683 120.480 119.800 -0.005 0.000 2.079 783 Q HA 0.088 4.134 4.340 -0.490 0.000 0.200 783 Q C 2.494 178.458 176.000 -0.060 0.000 0.974 783 Q CA 1.583 57.361 55.803 -0.043 0.000 0.840 783 Q CB -1.186 27.481 28.738 -0.119 0.000 0.898 783 Q HN 0.692 nan 8.270 nan 0.000 0.430 784 C N -0.710 118.538 119.300 -0.087 0.000 2.425 784 C HA -0.066 4.100 4.460 -0.490 0.000 0.277 784 C C 2.572 177.478 174.990 -0.139 0.000 1.280 784 C CA 0.383 59.343 59.018 -0.098 0.000 1.744 784 C CB -0.806 26.884 27.740 -0.083 0.000 1.989 784 C HN 0.329 nan 8.230 nan 0.000 0.491 785 V N 1.045 120.852 119.914 -0.180 0.000 2.332 785 V HA -0.233 3.593 4.120 -0.490 0.000 0.248 785 V C 2.601 178.686 176.094 -0.015 0.000 1.055 785 V CA 1.891 64.123 62.300 -0.112 0.000 1.038 785 V CB -0.604 31.185 31.823 -0.056 0.000 0.651 785 V HN 0.528 nan 8.190 nan 0.000 0.450 786 R N -0.693 119.804 120.500 -0.006 0.000 2.092 786 R HA -0.073 3.973 4.340 -0.490 0.000 0.231 786 R C 2.296 178.619 176.300 0.038 0.000 1.119 786 R CA 1.489 57.608 56.100 0.032 0.000 0.970 786 R CB -0.370 29.943 30.300 0.022 0.000 0.864 786 R HN 0.448 nan 8.270 nan 0.000 0.440 787 M N -0.092 119.498 119.600 -0.016 0.000 2.175 787 M HA -0.124 4.062 4.480 -0.490 0.000 0.264 787 M C 2.449 178.706 176.300 -0.072 0.000 1.063 787 M CA 1.452 56.724 55.300 -0.048 0.000 1.119 787 M CB -0.253 32.292 32.600 -0.092 0.000 1.377 787 M HN 0.072 nan 8.290 nan 0.000 0.415 788 R N -0.647 119.811 120.500 -0.070 0.000 2.115 788 R HA -0.186 3.860 4.340 -0.490 0.000 0.226 788 R C 2.103 178.353 176.300 -0.084 0.000 1.100 788 R CA 1.560 57.607 56.100 -0.088 0.000 0.980 788 R CB -0.230 30.026 30.300 -0.073 0.000 0.875 788 R HN 0.367 nan 8.270 nan 0.000 0.445 789 H N 0.237 119.251 119.070 -0.094 0.000 2.353 789 H HA -0.142 4.101 4.556 -0.521 0.000 0.300 789 H C 1.805 177.038 175.328 -0.159 0.000 1.090 789 H CA 1.866 57.871 56.048 -0.072 0.000 1.327 789 H CB -0.124 29.653 29.762 0.025 0.000 1.383 789 H HN 0.213 nan 8.280 nan 0.000 0.508 790 L N -0.280 120.875 121.223 -0.113 0.000 2.012 790 L HA -0.158 3.888 4.340 -0.490 0.000 0.210 790 L C 2.560 179.173 176.870 -0.429 0.000 1.073 790 L CA 2.220 56.914 54.840 -0.243 0.000 0.748 790 L CB -1.412 40.585 42.059 -0.104 0.000 0.891 790 L HN 0.345 nan 8.230 nan 0.000 0.431 791 S N -1.095 114.456 115.700 -0.248 0.000 2.370 791 S HA -0.284 3.892 4.470 -0.490 0.000 0.226 791 S C 1.984 176.379 174.600 -0.341 0.000 1.033 791 S CA 1.762 59.887 58.200 -0.124 0.000 1.011 791 S CB -0.297 62.841 63.200 -0.102 0.000 0.852 791 S HN 0.711 nan 8.310 nan 0.000 0.457 792 Q N 0.043 119.485 119.800 -0.596 0.000 2.170 792 Q HA -0.080 3.966 4.340 -0.490 0.000 0.203 792 Q C 2.177 177.365 176.000 -1.354 0.000 0.976 792 Q CA 1.237 56.389 55.803 -1.085 0.000 0.858 792 Q CB -0.119 27.729 28.738 -1.483 0.000 0.907 792 Q HN 0.557 nan 8.270 nan 0.000 0.433 793 E N 0.046 119.682 120.200 -0.940 0.000 2.153 793 E HA -0.155 3.901 4.350 -0.490 0.000 0.194 793 E C 1.665 177.977 176.600 -0.480 0.000 0.988 793 E CA 0.838 56.929 56.400 -0.514 0.000 0.811 793 E CB -0.086 29.373 29.700 -0.401 0.000 0.746 793 E HN 0.345 nan 8.360 nan 0.000 0.466 794 F N 0.632 120.243 119.950 -0.565 0.000 2.216 794 F HA -0.078 4.159 4.527 -0.483 0.000 0.300 794 F C 2.461 177.662 175.800 -0.999 0.000 1.085 794 F CA 1.306 58.872 58.000 -0.724 0.000 1.326 794 F CB -0.830 37.572 39.000 -0.996 0.000 1.027 794 F HN 0.064 nan 8.300 nan 0.000 0.497 795 G N -1.148 107.138 108.800 -0.857 0.000 2.395 795 G HA2 -0.170 3.496 3.960 -0.490 0.000 0.214 795 G HA3 -0.170 3.496 3.960 -0.490 0.000 0.214 795 G C 1.415 176.252 174.900 -0.106 0.000 1.177 795 G CA 0.302 45.139 45.100 -0.439 0.000 0.794 795 G HN 0.235 nan 8.290 nan 0.000 0.532 796 W N 0.823 122.047 121.300 -0.127 0.000 2.363 796 W HA 0.130 4.806 4.660 0.027 0.000 0.296 796 W C 2.171 178.655 176.519 -0.058 0.000 1.212 796 W CA 0.377 57.674 57.345 -0.079 0.000 1.260 796 W CB -0.887 28.512 29.460 -0.101 0.000 1.131 796 W HN 0.140 nan 8.180 nan 0.000 0.530 797 L N 0.061 121.364 121.223 0.134 0.000 2.592 797 L HA 0.065 4.111 4.340 -0.490 0.000 0.227 797 L C 0.697 177.618 176.870 0.086 0.000 1.127 797 L CA 0.274 55.170 54.840 0.093 0.000 0.884 797 L CB -0.721 41.372 42.059 0.057 0.000 1.065 797 L HN -0.033 nan 8.230 nan 0.000 0.457 798 Q N 0.965 120.807 119.800 0.070 0.000 2.452 798 Q HA -0.201 3.845 4.340 -0.490 0.000 0.318 798 Q C -0.306 175.777 176.000 0.138 0.000 1.386 798 Q CA 0.226 56.090 55.803 0.101 0.000 0.872 798 Q CB -1.246 27.559 28.738 0.112 0.000 1.151 798 Q HN 0.291 nan 8.270 nan 0.000 0.417 799 I N 1.594 122.257 120.570 0.156 0.000 2.598 799 I HA 0.004 3.880 4.170 -0.490 0.000 0.284 799 I C 1.674 177.987 176.117 0.327 0.000 1.140 799 I CA 0.815 62.270 61.300 0.258 0.000 1.420 799 I CB 0.200 38.457 38.000 0.428 0.000 1.387 799 I HN 0.268 nan 8.210 nan 0.000 0.553 800 T N 4.617 119.314 114.554 0.239 0.000 2.882 800 T HA 0.284 4.340 4.350 -0.490 0.000 0.287 800 T C -1.792 173.019 174.700 0.184 0.000 1.014 800 T CA -1.550 60.692 62.100 0.237 0.000 1.049 800 T CB 1.329 70.290 68.868 0.156 0.000 1.001 800 T HN 0.322 nan 8.240 nan 0.000 0.525 801 P HA -0.071 nan 4.420 nan 0.000 0.218 801 P C 1.439 178.739 177.300 0.001 0.000 1.148 801 P CA 0.955 64.110 63.100 0.092 0.000 0.822 801 P CB 0.062 31.907 31.700 0.242 0.000 0.784 802 Q N -0.418 119.415 119.800 0.056 0.000 2.123 802 Q HA -0.108 3.938 4.340 -0.490 0.000 0.199 802 Q C 2.037 178.065 176.000 0.046 0.000 0.966 802 Q CA 1.353 57.184 55.803 0.047 0.000 0.845 802 Q CB -0.785 27.995 28.738 0.070 0.000 0.907 802 Q HN 0.387 nan 8.270 nan 0.000 0.439 803 E N -0.345 119.897 120.200 0.069 0.000 2.110 803 E HA -0.171 3.885 4.350 -0.490 0.000 0.193 803 E C 1.578 178.225 176.600 0.078 0.000 0.988 803 E CA 0.865 57.323 56.400 0.097 0.000 0.804 803 E CB -0.209 29.569 29.700 0.130 0.000 0.745 803 E HN 0.305 nan 8.360 nan 0.000 0.458 804 F N 1.676 121.501 119.950 -0.208 0.000 2.069 804 F HA -0.208 4.025 4.527 -0.491 0.000 0.298 804 F C 1.866 177.574 175.800 -0.153 0.000 1.113 804 F CA 1.394 59.171 58.000 -0.371 0.000 1.214 804 F CB -0.333 37.800 39.000 -1.444 0.000 0.978 804 F HN -0.093 nan 8.300 nan 0.000 0.474 805 L N -0.632 120.338 121.223 -0.423 0.000 2.042 805 L HA -0.293 3.753 4.340 -0.490 0.000 0.210 805 L C 2.857 179.642 176.870 -0.142 0.000 1.076 805 L CA 1.549 56.164 54.840 -0.374 0.000 0.749 805 L CB -1.082 40.898 42.059 -0.132 0.000 0.893 805 L HN 0.425 nan 8.230 nan 0.000 0.432 806 C N -0.064 119.241 119.300 0.008 0.000 2.440 806 C HA -0.127 4.039 4.460 -0.490 0.000 0.278 806 C C 2.881 177.961 174.990 0.150 0.000 1.295 806 C CA 0.621 59.753 59.018 0.189 0.000 1.738 806 C CB -0.470 27.421 27.740 0.252 0.000 1.987 806 C HN 0.446 nan 8.230 nan 0.000 0.492 807 M N 0.192 119.824 119.600 0.053 0.000 2.132 807 M HA -0.138 4.048 4.480 -0.490 0.000 0.263 807 M C 2.279 178.468 176.300 -0.184 0.000 1.065 807 M CA 1.846 57.134 55.300 -0.020 0.000 1.122 807 M CB -0.493 32.156 32.600 0.081 0.000 1.365 807 M HN 0.336 nan 8.290 nan 0.000 0.411 808 K N 0.628 120.915 120.400 -0.188 0.000 2.057 808 K HA -0.111 3.915 4.320 -0.490 0.000 0.207 808 K C 1.951 178.566 176.600 0.025 0.000 1.049 808 K CA 1.438 57.601 56.287 -0.207 0.000 0.931 808 K CB -0.093 32.168 32.500 -0.398 0.000 0.714 808 K HN 0.268 nan 8.250 nan 0.000 0.440 809 A N 1.056 123.983 122.820 0.177 0.000 1.902 809 A HA -0.150 3.876 4.320 -0.490 0.000 0.217 809 A C 2.017 179.684 177.584 0.140 0.000 1.181 809 A CA 1.339 53.544 52.037 0.279 0.000 0.623 809 A CB -0.619 18.640 19.000 0.432 0.000 0.818 809 A HN 0.385 nan 8.150 nan 0.000 0.443 810 L N -0.301 121.041 121.223 0.198 0.000 2.131 810 L HA -0.049 3.997 4.340 -0.490 0.000 0.210 810 L C 2.159 179.081 176.870 0.086 0.000 1.092 810 L CA 1.380 56.347 54.840 0.212 0.000 0.759 810 L CB -0.474 41.718 42.059 0.222 0.000 0.903 810 L HN 0.404 nan 8.230 nan 0.000 0.435 811 L N -1.298 119.901 121.223 -0.040 0.000 2.131 811 L HA -0.215 3.831 4.340 -0.490 0.000 0.210 811 L C 2.386 179.216 176.870 -0.067 0.000 1.092 811 L CA 0.790 55.574 54.840 -0.093 0.000 0.759 811 L CB -0.518 41.419 42.059 -0.202 0.000 0.903 811 L HN 0.364 nan 8.230 nan 0.000 0.435 812 L N -0.666 120.468 121.223 -0.148 0.000 2.191 812 L HA -0.153 3.893 4.340 -0.490 0.000 0.212 812 L C 1.132 177.755 176.870 -0.412 0.000 1.103 812 L CA 1.774 56.417 54.840 -0.329 0.000 0.769 812 L CB -0.327 41.342 42.059 -0.651 0.000 0.908 812 L HN 0.049 nan 8.230 nan 0.000 0.438 813 F N -1.235 118.729 119.950 0.024 0.000 2.925 813 F HA 0.320 4.553 4.527 -0.491 0.000 0.302 813 F C 1.378 177.285 175.800 0.178 0.000 1.189 813 F CA -0.166 57.874 58.000 0.066 0.000 1.346 813 F CB -0.373 38.394 39.000 -0.389 0.000 0.954 813 F HN -0.084 nan 8.300 nan 0.000 0.506 814 S N 0.860 116.688 115.700 0.214 0.000 2.663 814 S HA 0.406 4.582 4.470 -0.490 0.000 0.243 814 S C -0.027 174.587 174.600 0.024 0.000 1.009 814 S CA -0.157 58.091 58.200 0.081 0.000 0.988 814 S CB 0.199 63.382 63.200 -0.028 0.000 0.896 814 S HN 0.351 nan 8.310 nan 0.000 0.502 815 I N 1.954 122.581 120.570 0.095 0.000 2.702 815 I HA 0.485 4.361 4.170 -0.490 0.000 0.287 815 I C -1.877 174.228 176.117 -0.020 0.000 1.342 815 I CA -0.876 60.426 61.300 0.003 0.000 1.063 815 I CB 1.186 39.200 38.000 0.023 0.000 1.331 815 I HN 0.208 nan 8.210 nan 0.000 0.427 816 I N 4.066 124.545 120.570 -0.152 0.000 3.195 816 I HA 0.726 4.602 4.170 -0.490 0.000 0.313 816 I C -2.894 173.054 176.117 -0.281 0.000 1.237 816 I CA -2.699 58.458 61.300 -0.238 0.000 0.963 816 I CB 1.957 39.709 38.000 -0.414 0.000 1.278 816 I HN 0.208 nan 8.210 nan 0.000 0.460 817 P HA 0.052 nan 4.420 nan 0.000 0.268 817 P C 1.125 178.327 177.300 -0.163 0.000 1.204 817 P CA -0.342 62.621 63.100 -0.228 0.000 0.768 817 P CB 0.927 32.542 31.700 -0.143 0.000 0.842 818 V N 0.034 119.866 119.914 -0.137 0.000 2.594 818 V HA -0.184 3.642 4.120 -0.490 0.000 0.253 818 V C 1.045 177.094 176.094 -0.076 0.000 1.069 818 V CA 1.856 64.099 62.300 -0.095 0.000 1.082 818 V CB -1.010 30.767 31.823 -0.076 0.000 0.680 818 V HN 0.344 nan 8.190 nan 0.000 0.469 819 D N 1.209 121.563 120.400 -0.076 0.000 2.340 819 D HA 0.357 4.703 4.640 -0.490 0.000 0.220 819 D C 1.199 177.464 176.300 -0.059 0.000 1.039 819 D CA 1.262 55.228 54.000 -0.058 0.000 0.866 819 D CB 0.334 41.105 40.800 -0.050 0.000 0.913 819 D HN 0.862 nan 8.370 nan 0.000 0.523 820 G N 0.331 109.083 108.800 -0.081 0.000 2.730 820 G HA2 -0.201 3.465 3.960 -0.490 0.000 0.686 820 G HA3 -0.201 3.465 3.960 -0.490 0.000 0.686 820 G C -0.490 174.361 174.900 -0.082 0.000 1.343 820 G CA -0.828 44.220 45.100 -0.086 0.000 0.826 820 G HN 0.174 nan 8.290 nan 0.000 0.582 821 L N 0.517 121.683 121.223 -0.095 0.000 2.454 821 L HA 0.411 4.457 4.340 -0.490 0.000 0.256 821 L C 2.123 178.969 176.870 -0.040 0.000 1.136 821 L CA -0.786 54.013 54.840 -0.069 0.000 0.804 821 L CB 0.706 42.715 42.059 -0.084 0.000 1.181 821 L HN 0.801 nan 8.230 nan 0.000 0.469 822 K N 0.388 120.753 120.400 -0.059 0.000 2.103 822 K HA -0.125 3.901 4.320 -0.490 0.000 0.207 822 K C -0.016 176.593 176.600 0.014 0.000 1.048 822 K CA 1.553 57.794 56.287 -0.077 0.000 0.930 822 K CB -0.102 32.240 32.500 -0.264 0.000 0.716 822 K HN 0.452 nan 8.250 nan 0.000 0.444 823 N N 0.515 119.260 118.700 0.076 0.000 2.757 823 N HA 0.031 4.477 4.740 -0.490 0.000 0.296 823 N C 0.030 175.640 175.510 0.168 0.000 1.874 823 N CA -0.121 53.012 53.050 0.138 0.000 0.885 823 N CB 1.351 39.956 38.487 0.197 0.000 1.242 823 N HN -0.016 nan 8.380 nan 0.000 0.488 824 Q N 1.090 120.952 119.800 0.102 0.000 2.181 824 Q HA -0.102 3.944 4.340 -0.490 0.000 0.205 824 Q C 1.728 177.823 176.000 0.158 0.000 0.980 824 Q CA 1.694 57.558 55.803 0.100 0.000 0.862 824 Q CB 0.168 28.922 28.738 0.027 0.000 0.905 824 Q HN 0.450 nan 8.270 nan 0.000 0.429 825 K N -1.156 119.326 120.400 0.137 0.000 2.057 825 K HA -0.167 3.859 4.320 -0.490 0.000 0.207 825 K C 1.804 178.497 176.600 0.155 0.000 1.049 825 K CA 1.406 57.768 56.287 0.127 0.000 0.931 825 K CB -0.360 32.205 32.500 0.108 0.000 0.714 825 K HN 0.302 nan 8.250 nan 0.000 0.440 826 F N 0.658 120.652 119.950 0.073 0.000 2.259 826 F HA -0.092 4.142 4.527 -0.489 0.000 0.298 826 F C 1.726 177.557 175.800 0.052 0.000 1.088 826 F CA 0.814 58.840 58.000 0.045 0.000 1.358 826 F CB -0.450 38.570 39.000 0.034 0.000 1.040 826 F HN 0.068 nan 8.300 nan 0.000 0.505 827 F N 1.339 121.187 119.950 -0.169 0.000 2.102 827 F HA -0.226 4.006 4.527 -0.491 0.000 0.298 827 F C 2.186 177.827 175.800 -0.265 0.000 1.105 827 F CA 2.164 60.034 58.000 -0.217 0.000 1.239 827 F CB -0.642 38.350 39.000 -0.013 0.000 0.991 827 F HN -0.108 nan 8.300 nan 0.000 0.474 828 D N 0.334 120.778 120.400 0.072 0.000 2.123 828 D HA -0.250 4.096 4.640 -0.490 0.000 0.196 828 D C 2.129 178.297 176.300 -0.221 0.000 0.992 828 D CA 1.678 55.665 54.000 -0.021 0.000 0.833 828 D CB -0.546 40.285 40.800 0.053 0.000 0.954 828 D HN 0.583 nan 8.370 nan 0.000 0.455 829 E N 0.236 120.273 120.200 -0.272 0.000 2.072 829 E HA -0.125 3.931 4.350 -0.490 0.000 0.191 829 E C 2.313 178.643 176.600 -0.450 0.000 0.985 829 E CA 0.422 56.646 56.400 -0.293 0.000 0.801 829 E CB -0.080 29.498 29.700 -0.204 0.000 0.750 829 E HN 0.215 nan 8.360 nan 0.000 0.452 830 L N 0.514 121.278 121.223 -0.765 0.000 2.017 830 L HA -0.167 3.879 4.340 -0.490 0.000 0.208 830 L C 2.996 179.442 176.870 -0.706 0.000 1.073 830 L CA 1.470 55.828 54.840 -0.802 0.000 0.745 830 L CB -0.435 40.917 42.059 -1.178 0.000 0.894 830 L HN 0.184 nan 8.230 nan 0.000 0.432 831 R N 0.243 120.223 120.500 -0.866 0.000 2.091 831 R HA -0.259 3.787 4.340 -0.490 0.000 0.238 831 R C 2.389 178.544 176.300 -0.241 0.000 1.136 831 R CA 2.041 57.794 56.100 -0.579 0.000 0.959 831 R CB -0.309 29.695 30.300 -0.493 0.000 0.856 831 R HN 0.291 nan 8.270 nan 0.000 0.437 832 M N 0.632 120.098 119.600 -0.224 0.000 2.080 832 M HA -0.218 3.968 4.480 -0.490 0.000 0.260 832 M C 1.313 177.533 176.300 -0.133 0.000 1.068 832 M CA 2.260 57.484 55.300 -0.125 0.000 1.109 832 M CB -0.236 32.292 32.600 -0.120 0.000 1.342 832 M HN 0.299 nan 8.290 nan 0.000 0.405 833 N N -1.276 117.302 118.700 -0.203 0.000 2.244 833 N HA -0.173 4.273 4.740 -0.490 0.000 0.183 833 N C 1.371 176.659 175.510 -0.369 0.000 1.016 833 N CA 1.392 54.276 53.050 -0.276 0.000 0.866 833 N CB -0.184 38.115 38.487 -0.314 0.000 0.980 833 N HN 0.411 nan 8.380 nan 0.000 0.430 834 Y N 1.011 121.139 120.300 -0.287 0.000 2.314 834 Y HA 0.028 4.284 4.550 -0.491 0.000 0.293 834 Y C 2.008 177.869 175.900 -0.066 0.000 1.129 834 Y CA 0.616 58.606 58.100 -0.184 0.000 1.201 834 Y CB 0.019 38.427 38.460 -0.087 0.000 0.999 834 Y HN 0.057 nan 8.280 nan 0.000 0.541 835 I N -0.332 120.300 120.570 0.103 0.000 2.252 835 I HA -0.275 3.601 4.170 -0.490 0.000 0.245 835 I C 2.058 178.221 176.117 0.077 0.000 1.102 835 I CA 1.041 62.455 61.300 0.190 0.000 1.385 835 I CB -0.222 37.931 38.000 0.256 0.000 1.064 835 I HN 0.088 nan 8.210 nan 0.000 0.414 836 K N 0.687 121.053 120.400 -0.056 0.000 2.097 836 K HA -0.151 3.875 4.320 -0.490 0.000 0.206 836 K C 1.878 178.380 176.600 -0.162 0.000 1.049 836 K CA 1.190 57.404 56.287 -0.122 0.000 0.933 836 K CB -0.406 31.994 32.500 -0.167 0.000 0.717 836 K HN 0.329 nan 8.250 nan 0.000 0.442 837 E N 0.883 120.912 120.200 -0.285 0.000 2.150 837 E HA -0.129 3.928 4.350 -0.490 0.000 0.193 837 E C 2.043 178.599 176.600 -0.073 0.000 0.985 837 E CA 0.448 56.634 56.400 -0.357 0.000 0.814 837 E CB -0.260 28.829 29.700 -1.018 0.000 0.752 837 E HN 0.129 nan 8.360 nan 0.000 0.466 838 L N 1.676 122.919 121.223 0.034 0.000 2.056 838 L HA -0.126 3.920 4.340 -0.490 0.000 0.207 838 L C 1.808 178.768 176.870 0.149 0.000 1.078 838 L CA 1.858 56.783 54.840 0.143 0.000 0.749 838 L CB -0.460 41.718 42.059 0.198 0.000 0.901 838 L HN -0.099 nan 8.230 nan 0.000 0.433 839 D N -0.690 119.780 120.400 0.116 0.000 2.178 839 D HA -0.212 4.134 4.640 -0.490 0.000 0.202 839 D C 2.327 178.632 176.300 0.008 0.000 0.974 839 D CA 0.808 54.831 54.000 0.039 0.000 0.841 839 D CB 0.114 40.822 40.800 -0.153 0.000 0.953 839 D HN 0.256 nan 8.370 nan 0.000 0.478 840 R N 0.540 121.035 120.500 -0.010 0.000 2.070 840 R HA -0.078 3.968 4.340 -0.490 0.000 0.233 840 R C 2.521 178.839 176.300 0.030 0.000 1.137 840 R CA 1.649 57.741 56.100 -0.013 0.000 0.945 840 R CB -0.580 29.694 30.300 -0.045 0.000 0.845 840 R HN 0.382 nan 8.270 nan 0.000 0.430 841 I N -1.914 118.694 120.570 0.063 0.000 2.361 841 I HA -0.157 3.719 4.170 -0.490 0.000 0.251 841 I C 1.840 178.005 176.117 0.079 0.000 1.133 841 I CA 1.436 62.786 61.300 0.083 0.000 1.413 841 I CB -0.410 37.658 38.000 0.112 0.000 1.073 841 I HN 0.124 nan 8.210 nan 0.000 0.424 842 I N 1.991 122.614 120.570 0.088 0.000 2.252 842 I HA -0.171 3.705 4.170 -0.490 0.000 0.245 842 I C 2.907 179.062 176.117 0.063 0.000 1.102 842 I CA 1.299 62.655 61.300 0.093 0.000 1.385 842 I CB -0.405 37.674 38.000 0.132 0.000 1.064 842 I HN 0.296 nan 8.210 nan 0.000 0.414 843 A N -0.530 122.314 122.820 0.040 0.000 2.119 843 A HA -0.108 3.918 4.320 -0.490 0.000 0.217 843 A C 1.562 179.160 177.584 0.024 0.000 1.153 843 A CA 0.358 52.408 52.037 0.021 0.000 0.692 843 A CB -0.628 18.370 19.000 -0.003 0.000 0.799 843 A HN 0.545 nan 8.150 nan 0.000 0.458 851 S N 0.165 115.884 115.700 0.032 0.000 2.368 851 S HA -0.054 4.122 4.470 -0.490 0.000 0.224 851 S C 2.179 176.818 174.600 0.064 0.000 1.029 851 S CA 1.846 60.073 58.200 0.044 0.000 0.988 851 S CB -0.857 62.367 63.200 0.040 0.000 0.838 851 S HN 0.771 nan 8.310 nan 0.000 0.462 852 C N 0.855 120.188 119.300 0.057 0.000 2.413 852 C HA -0.016 4.150 4.460 -0.490 0.000 0.276 852 C C 3.198 178.255 174.990 0.111 0.000 1.248 852 C CA 1.160 60.222 59.018 0.073 0.000 1.742 852 C CB -1.642 26.119 27.740 0.035 0.000 2.017 852 C HN 0.729 nan 8.230 nan 0.000 0.481 853 S N 0.260 116.012 115.700 0.086 0.000 2.359 853 S HA -0.226 3.950 4.470 -0.490 0.000 0.224 853 S C 2.227 176.936 174.600 0.182 0.000 1.035 853 S CA 1.684 59.956 58.200 0.120 0.000 1.018 853 S CB -0.463 62.776 63.200 0.064 0.000 0.876 853 S HN 0.650 nan 8.310 nan 0.000 0.448 854 R N 0.196 120.771 120.500 0.125 0.000 2.091 854 R HA -0.108 3.938 4.340 -0.490 0.000 0.238 854 R C 2.493 178.908 176.300 0.192 0.000 1.136 854 R CA 1.669 57.850 56.100 0.135 0.000 0.959 854 R CB -0.317 30.030 30.300 0.078 0.000 0.856 854 R HN 0.252 nan 8.270 nan 0.000 0.437 855 R N 0.085 120.683 120.500 0.163 0.000 2.075 855 R HA -0.129 3.917 4.340 -0.490 0.000 0.232 855 R C 1.979 178.377 176.300 0.162 0.000 1.126 855 R CA 1.686 57.875 56.100 0.149 0.000 0.963 855 R CB -1.052 29.328 30.300 0.132 0.000 0.858 855 R HN 0.291 nan 8.270 nan 0.000 0.435 856 F N -0.132 119.854 119.950 0.059 0.000 2.171 856 F HA -0.192 4.043 4.527 -0.487 0.000 0.300 856 F C 1.898 177.717 175.800 0.032 0.000 1.090 856 F CA 1.617 59.626 58.000 0.014 0.000 1.293 856 F CB -0.638 38.365 39.000 0.006 0.000 1.013 856 F HN 0.165 nan 8.300 nan 0.000 0.486 857 Y N 1.172 121.512 120.300 0.067 0.000 2.145 857 Y HA -0.278 3.974 4.550 -0.498 0.000 0.286 857 Y C 2.468 178.325 175.900 -0.072 0.000 1.145 857 Y CA 2.288 60.403 58.100 0.026 0.000 1.148 857 Y CB -0.760 37.744 38.460 0.073 0.000 0.981 857 Y HN 0.197 nan 8.280 nan 0.000 0.507 858 Q N -0.130 119.674 119.800 0.006 0.000 2.050 858 Q HA -0.193 3.853 4.340 -0.490 0.000 0.202 858 Q C 2.339 178.239 176.000 -0.167 0.000 0.980 858 Q CA 2.040 57.793 55.803 -0.083 0.000 0.840 858 Q CB -0.306 28.457 28.738 0.042 0.000 0.898 858 Q HN 0.509 nan 8.270 nan 0.000 0.424 859 L N 0.461 121.582 121.223 -0.170 0.000 2.056 859 L HA -0.146 3.900 4.340 -0.490 0.000 0.207 859 L C 2.724 179.402 176.870 -0.320 0.000 1.078 859 L CA 1.623 56.349 54.840 -0.189 0.000 0.749 859 L CB -1.044 40.919 42.059 -0.159 0.000 0.901 859 L HN 0.433 nan 8.230 nan 0.000 0.433 860 T N -3.463 110.750 114.554 -0.569 0.000 2.867 860 T HA -0.115 3.941 4.350 -0.490 0.000 0.268 860 T C 1.939 176.526 174.700 -0.187 0.000 1.057 860 T CA 0.518 62.229 62.100 -0.647 0.000 1.136 860 T CB -0.087 68.074 68.868 -1.178 0.000 0.874 860 T HN 0.067 nan 8.240 nan 0.000 0.466 861 K N 0.744 120.980 120.400 -0.273 0.000 2.057 861 K HA 0.133 4.159 4.320 -0.490 0.000 0.206 861 K C 2.216 178.755 176.600 -0.103 0.000 1.050 861 K CA 0.702 56.831 56.287 -0.263 0.000 0.935 861 K CB -0.785 31.399 32.500 -0.526 0.000 0.715 861 K HN 0.331 nan 8.250 nan 0.000 0.439 862 L N 1.395 122.555 121.223 -0.106 0.000 2.017 862 L HA -0.113 3.933 4.340 -0.490 0.000 0.208 862 L C 2.138 179.011 176.870 0.005 0.000 1.073 862 L CA 1.374 56.191 54.840 -0.039 0.000 0.745 862 L CB -0.522 41.517 42.059 -0.034 0.000 0.894 862 L HN 0.065 nan 8.230 nan 0.000 0.432 863 L N -0.657 120.551 121.223 -0.025 0.000 2.012 863 L HA -0.256 3.790 4.340 -0.490 0.000 0.210 863 L C 2.253 179.149 176.870 0.043 0.000 1.073 863 L CA 1.537 56.353 54.840 -0.039 0.000 0.748 863 L CB -0.804 41.253 42.059 -0.003 0.000 0.891 863 L HN 0.280 nan 8.230 nan 0.000 0.431 864 D N -0.547 119.941 120.400 0.148 0.000 2.182 864 D HA -0.171 4.175 4.640 -0.490 0.000 0.201 864 D C 2.359 178.796 176.300 0.228 0.000 0.986 864 D CA 1.601 55.757 54.000 0.260 0.000 0.847 864 D CB -0.125 40.916 40.800 0.401 0.000 0.942 864 D HN 0.346 nan 8.370 nan 0.000 0.467 865 S N -0.391 115.390 115.700 0.135 0.000 2.474 865 S HA -0.084 4.092 4.470 -0.490 0.000 0.235 865 S C 2.036 176.701 174.600 0.109 0.000 0.997 865 S CA 0.527 58.799 58.200 0.119 0.000 0.949 865 S CB -0.297 62.953 63.200 0.084 0.000 0.766 865 S HN 0.081 nan 8.310 nan 0.000 0.517 866 V N 1.653 121.618 119.914 0.084 0.000 2.453 866 V HA -0.113 3.713 4.120 -0.490 0.000 0.247 866 V C 2.947 179.073 176.094 0.052 0.000 1.048 866 V CA 1.547 63.888 62.300 0.069 0.000 1.049 866 V CB -0.752 31.088 31.823 0.028 0.000 0.672 866 V HN 0.448 nan 8.190 nan 0.000 0.457 867 Q N -0.198 119.629 119.800 0.045 0.000 2.045 867 Q HA -0.186 3.860 4.340 -0.490 0.000 0.206 867 Q C 0.348 176.417 176.000 0.114 0.000 0.991 867 Q CA 2.194 58.019 55.803 0.036 0.000 0.851 867 Q CB -2.097 26.578 28.738 -0.105 0.000 0.911 867 Q HN 0.509 nan 8.270 nan 0.000 0.418 868 P HA -0.076 nan 4.420 nan 0.000 0.218 868 P C 1.407 178.762 177.300 0.091 0.000 1.149 868 P CA 0.983 64.168 63.100 0.140 0.000 0.817 868 P CB -0.126 31.652 31.700 0.130 0.000 0.785 869 I N -0.651 119.961 120.570 0.070 0.000 2.202 869 I HA -0.215 3.661 4.170 -0.490 0.000 0.242 869 I C 2.341 178.460 176.117 0.003 0.000 1.091 869 I CA 1.382 62.705 61.300 0.039 0.000 1.368 869 I CB -0.934 37.087 38.000 0.036 0.000 1.058 869 I HN -0.092 nan 8.210 nan 0.000 0.410 870 A N 1.080 123.887 122.820 -0.022 0.000 1.908 870 A HA -0.281 3.745 4.320 -0.490 0.000 0.218 870 A C 2.341 179.816 177.584 -0.180 0.000 1.181 870 A CA 2.155 54.102 52.037 -0.149 0.000 0.627 870 A CB -0.621 18.308 19.000 -0.117 0.000 0.818 870 A HN 0.340 nan 8.150 nan 0.000 0.445 871 R N 0.433 120.965 120.500 0.053 0.000 2.083 871 R HA -0.167 3.879 4.340 -0.490 0.000 0.237 871 R C 1.919 178.313 176.300 0.158 0.000 1.137 871 R CA 2.263 58.476 56.100 0.188 0.000 0.951 871 R CB -0.589 29.811 30.300 0.167 0.000 0.851 871 R HN 0.683 nan 8.270 nan 0.000 0.434 872 E N 0.032 120.298 120.200 0.110 0.000 2.110 872 E HA -0.184 3.872 4.350 -0.490 0.000 0.193 872 E C 2.032 178.734 176.600 0.171 0.000 0.988 872 E CA 1.435 57.915 56.400 0.133 0.000 0.804 872 E CB -0.153 29.605 29.700 0.097 0.000 0.745 872 E HN 0.383 nan 8.360 nan 0.000 0.458 873 L N -0.116 121.161 121.223 0.091 0.000 2.156 873 L HA -0.138 3.908 4.340 -0.490 0.000 0.208 873 L C 2.213 179.226 176.870 0.239 0.000 1.095 873 L CA 1.040 55.953 54.840 0.121 0.000 0.770 873 L CB -0.393 41.662 42.059 -0.008 0.000 0.914 873 L HN 0.209 nan 8.230 nan 0.000 0.439 874 H N -1.269 117.934 119.070 0.220 0.000 2.353 874 H HA -0.223 4.040 4.556 -0.489 0.000 0.300 874 H C 2.330 177.803 175.328 0.243 0.000 1.090 874 H CA 1.274 57.453 56.048 0.217 0.000 1.327 874 H CB 0.253 30.102 29.762 0.144 0.000 1.383 874 H HN 0.183 nan 8.280 nan 0.000 0.508 875 Q N 0.436 120.446 119.800 0.350 0.000 2.050 875 Q HA -0.160 3.886 4.340 -0.490 0.000 0.202 875 Q C 2.006 178.217 176.000 0.351 0.000 0.980 875 Q CA 1.562 57.547 55.803 0.303 0.000 0.840 875 Q CB -0.451 28.426 28.738 0.232 0.000 0.898 875 Q HN 0.471 nan 8.270 nan 0.000 0.424 876 F N 0.130 120.208 119.950 0.212 0.000 2.102 876 F HA -0.198 4.037 4.527 -0.487 0.000 0.298 876 F C 1.972 177.910 175.800 0.230 0.000 1.105 876 F CA 2.071 60.189 58.000 0.198 0.000 1.239 876 F CB -0.575 38.525 39.000 0.167 0.000 0.991 876 F HN 0.070 nan 8.300 nan 0.000 0.474 877 T N 0.670 115.511 114.554 0.479 0.000 2.746 877 T HA -0.228 3.828 4.350 -0.490 0.000 0.267 877 T C 1.656 176.491 174.700 0.225 0.000 1.039 877 T CA 1.623 63.969 62.100 0.410 0.000 1.142 877 T CB -0.786 68.353 68.868 0.451 0.000 0.866 877 T HN 0.372 nan 8.240 nan 0.000 0.444 878 F N 2.599 122.605 119.950 0.093 0.000 2.075 878 F HA -0.117 4.116 4.527 -0.491 0.000 0.297 878 F C 1.913 177.675 175.800 -0.063 0.000 1.113 878 F CA 1.384 59.383 58.000 -0.000 0.000 1.218 878 F CB -0.450 38.571 39.000 0.034 0.000 0.984 878 F HN 0.026 nan 8.300 nan 0.000 0.472 879 D N 0.455 120.825 120.400 -0.050 0.000 2.149 879 D HA -0.176 4.170 4.640 -0.490 0.000 0.198 879 D C 2.249 178.390 176.300 -0.265 0.000 0.990 879 D CA 1.285 55.164 54.000 -0.201 0.000 0.839 879 D CB -0.627 40.125 40.800 -0.081 0.000 0.948 879 D HN 0.313 nan 8.370 nan 0.000 0.460 880 L N 0.548 121.633 121.223 -0.231 0.000 2.093 880 L HA -0.070 3.976 4.340 -0.490 0.000 0.208 880 L C 2.069 178.861 176.870 -0.130 0.000 1.085 880 L CA 1.126 55.901 54.840 -0.109 0.000 0.755 880 L CB -0.663 41.423 42.059 0.045 0.000 0.904 880 L HN -0.000 nan 8.230 nan 0.000 0.435 881 L N -0.682 120.286 121.223 -0.426 0.000 2.017 881 L HA -0.169 3.877 4.340 -0.490 0.000 0.208 881 L C 2.300 178.870 176.870 -0.499 0.000 1.073 881 L CA 1.691 56.055 54.840 -0.792 0.000 0.745 881 L CB -0.636 40.905 42.059 -0.863 0.000 0.894 881 L HN 0.202 nan 8.230 nan 0.000 0.432 882 I N 0.541 120.821 120.570 -0.484 0.000 2.335 882 I HA -0.251 3.625 4.170 -0.490 0.000 0.251 882 I C 1.991 177.984 176.117 -0.207 0.000 1.129 882 I CA 1.708 62.784 61.300 -0.374 0.000 1.402 882 I CB -1.259 36.460 38.000 -0.468 0.000 1.069 882 I HN 0.572 nan 8.210 nan 0.000 0.424 883 K N 0.092 120.386 120.400 -0.177 0.000 2.438 883 K HA 0.183 4.209 4.320 -0.490 0.000 0.205 883 K C 1.533 178.111 176.600 -0.036 0.000 1.033 883 K CA 0.410 56.651 56.287 -0.076 0.000 1.089 883 K CB 0.045 32.508 32.500 -0.063 0.000 0.857 883 K HN 0.097 nan 8.250 nan 0.000 0.522 884 S N 0.934 116.574 115.700 -0.100 0.000 2.402 884 S HA -0.225 3.951 4.470 -0.490 0.000 0.233 884 S C 1.525 176.088 174.600 -0.062 0.000 1.030 884 S CA 1.002 59.184 58.200 -0.030 0.000 1.003 884 S CB -0.804 62.385 63.200 -0.019 0.000 0.813 884 S HN 0.448 nan 8.310 nan 0.000 0.477 885 H N 0.913 120.012 119.070 0.048 0.000 2.524 885 H HA 0.221 4.483 4.556 -0.489 0.000 0.282 885 H C 1.808 177.158 175.328 0.036 0.000 1.016 885 H CA 1.331 57.401 56.048 0.036 0.000 1.270 885 H CB -0.227 29.541 29.762 0.010 0.000 1.394 885 H HN 0.541 nan 8.280 nan 0.000 0.568 886 M N 0.107 119.784 119.600 0.128 0.000 2.501 886 M HA 0.008 4.194 4.480 -0.490 0.000 0.261 886 M C 1.741 178.095 176.300 0.090 0.000 1.129 886 M CA 0.531 55.884 55.300 0.088 0.000 1.126 886 M CB 0.584 33.215 32.600 0.053 0.000 1.359 886 M HN 0.047 nan 8.290 nan 0.000 0.471 887 V N -4.003 115.984 119.914 0.121 0.000 3.578 887 V HA 0.299 4.125 4.120 -0.490 0.000 0.290 887 V C 0.412 176.613 176.094 0.179 0.000 1.376 887 V CA -0.356 62.058 62.300 0.191 0.000 1.083 887 V CB -0.294 31.739 31.823 0.350 0.000 0.911 887 V HN 0.410 nan 8.190 nan 0.000 0.433 888 S N -0.483 115.286 115.700 0.114 0.000 3.791 888 S HA -0.138 4.038 4.470 -0.490 0.000 0.393 888 S C 0.685 175.295 174.600 0.017 0.000 0.936 888 S CA 0.664 58.907 58.200 0.072 0.000 1.234 888 S CB -1.672 61.568 63.200 0.067 0.000 0.891 888 S HN 0.670 nan 8.310 nan 0.000 0.519 889 V N -0.328 119.591 119.914 0.008 0.000 2.908 889 V HA 0.105 3.931 4.120 -0.490 0.000 0.240 889 V C 1.559 177.605 176.094 -0.081 0.000 1.117 889 V CA 1.253 63.494 62.300 -0.098 0.000 1.133 889 V CB -0.265 31.496 31.823 -0.103 0.000 0.857 889 V HN 0.815 nan 8.190 nan 0.000 0.478 890 D N -0.894 119.536 120.400 0.049 0.000 3.732 890 D HA -0.296 4.050 4.640 -0.490 0.000 0.208 890 D C 0.063 176.501 176.300 0.230 0.000 1.153 890 D CA 1.677 55.727 54.000 0.085 0.000 2.311 890 D CB -0.954 39.865 40.800 0.032 0.000 1.212 890 D HN 0.302 nan 8.370 nan 0.000 0.459 891 F N -1.263 118.649 119.950 -0.063 0.000 2.132 891 F HA -0.094 4.139 4.527 -0.491 0.000 0.497 891 F C -2.053 173.727 175.800 -0.033 0.000 1.263 891 F CA 0.310 58.281 58.000 -0.050 0.000 1.599 891 F CB -1.014 37.947 39.000 -0.064 0.000 2.555 891 F HN 0.061 nan 8.300 nan 0.000 0.725 892 P HA 0.057 nan 4.420 nan 0.000 0.268 892 P C 0.523 177.873 177.300 0.083 0.000 1.205 892 P CA 0.079 63.222 63.100 0.071 0.000 0.771 892 P CB 0.797 32.516 31.700 0.032 0.000 0.858 893 E N 1.520 121.753 120.200 0.054 0.000 2.108 893 E HA -0.265 3.791 4.350 -0.490 0.000 0.203 893 E C 1.810 178.423 176.600 0.023 0.000 1.022 893 E CA 1.672 58.095 56.400 0.038 0.000 0.823 893 E CB -0.303 29.412 29.700 0.025 0.000 0.744 893 E HN 0.505 nan 8.360 nan 0.000 0.456 894 M N 0.036 119.643 119.600 0.011 0.000 2.117 894 M HA -0.188 3.998 4.480 -0.490 0.000 0.262 894 M C 2.192 178.482 176.300 -0.017 0.000 1.065 894 M CA 1.488 56.781 55.300 -0.012 0.000 1.114 894 M CB 0.045 32.627 32.600 -0.029 0.000 1.361 894 M HN 0.128 nan 8.290 nan 0.000 0.408 895 M N -0.327 119.280 119.600 0.011 0.000 2.117 895 M HA -0.135 4.051 4.480 -0.490 0.000 0.262 895 M C 2.357 178.685 176.300 0.045 0.000 1.065 895 M CA 1.640 56.959 55.300 0.033 0.000 1.114 895 M CB -0.671 32.010 32.600 0.134 0.000 1.361 895 M HN 0.491 nan 8.290 nan 0.000 0.408 896 A N 0.166 123.013 122.820 0.045 0.000 1.940 896 A HA -0.233 3.793 4.320 -0.490 0.000 0.219 896 A C 1.986 179.543 177.584 -0.046 0.000 1.176 896 A CA 2.091 54.094 52.037 -0.057 0.000 0.631 896 A CB -0.798 18.173 19.000 -0.048 0.000 0.814 896 A HN 0.593 nan 8.150 nan 0.000 0.446 897 E N -0.220 119.969 120.200 -0.019 0.000 2.047 897 E HA -0.152 3.904 4.350 -0.490 0.000 0.191 897 E C 1.902 178.495 176.600 -0.011 0.000 0.987 897 E CA 1.245 57.636 56.400 -0.014 0.000 0.799 897 E CB -0.221 29.472 29.700 -0.013 0.000 0.752 897 E HN 0.662 nan 8.360 nan 0.000 0.449 898 I N 0.886 121.443 120.570 -0.021 0.000 2.226 898 I HA -0.277 3.599 4.170 -0.490 0.000 0.245 898 I C 2.366 178.496 176.117 0.021 0.000 1.100 898 I CA 0.961 62.249 61.300 -0.020 0.000 1.374 898 I CB -0.210 37.749 38.000 -0.068 0.000 1.057 898 I HN 0.217 nan 8.210 nan 0.000 0.413 899 I N 0.542 121.130 120.570 0.029 0.000 2.315 899 I HA -0.258 3.618 4.170 -0.490 0.000 0.248 899 I C 2.671 178.848 176.117 0.101 0.000 1.117 899 I CA 1.663 63.009 61.300 0.077 0.000 1.404 899 I CB -0.333 37.685 38.000 0.030 0.000 1.071 899 I HN 0.305 nan 8.210 nan 0.000 0.419 900 S N -0.324 115.406 115.700 0.050 0.000 2.461 900 S HA 0.000 4.176 4.470 -0.490 0.000 0.228 900 S C 1.738 176.383 174.600 0.074 0.000 1.005 900 S CA 0.510 58.758 58.200 0.079 0.000 0.942 900 S CB -0.193 63.019 63.200 0.019 0.000 0.776 900 S HN 0.231 nan 8.310 nan 0.000 0.514 901 V N 0.872 120.815 119.914 0.048 0.000 2.788 901 V HA 0.091 3.917 4.120 -0.490 0.000 0.241 901 V C 2.667 178.793 176.094 0.053 0.000 1.083 901 V CA 0.802 63.125 62.300 0.040 0.000 1.103 901 V CB -0.267 31.569 31.823 0.023 0.000 0.800 901 V HN 0.367 nan 8.190 nan 0.000 0.476 902 Q N -0.246 119.595 119.800 0.068 0.000 2.226 902 Q HA 0.061 4.107 4.340 -0.490 0.000 0.199 902 Q C 2.365 178.407 176.000 0.070 0.000 0.945 902 Q CA 1.018 56.900 55.803 0.131 0.000 0.861 902 Q CB -0.342 28.479 28.738 0.138 0.000 0.953 902 Q HN 0.487 nan 8.270 nan 0.000 0.490 903 V N 2.183 122.116 119.914 0.033 0.000 2.332 903 V HA -0.188 3.638 4.120 -0.490 0.000 0.248 903 V C -0.756 175.236 176.094 -0.169 0.000 1.055 903 V CA 1.954 64.215 62.300 -0.065 0.000 1.038 903 V CB -1.698 30.167 31.823 0.070 0.000 0.651 903 V HN 0.208 nan 8.190 nan 0.000 0.450 904 P HA -0.109 nan 4.420 nan 0.000 0.220 904 P C 1.510 178.693 177.300 -0.196 0.000 1.148 904 P CA 1.182 64.117 63.100 -0.275 0.000 0.803 904 P CB -0.046 31.546 31.700 -0.180 0.000 0.782 905 K N -0.659 119.660 120.400 -0.135 0.000 2.097 905 K HA -0.067 3.959 4.320 -0.490 0.000 0.206 905 K C 1.977 178.454 176.600 -0.204 0.000 1.049 905 K CA 1.151 57.351 56.287 -0.146 0.000 0.933 905 K CB -0.488 31.939 32.500 -0.121 0.000 0.717 905 K HN 0.195 nan 8.250 nan 0.000 0.442 906 I N 1.029 121.456 120.570 -0.239 0.000 2.233 906 I HA -0.253 3.623 4.170 -0.490 0.000 0.243 906 I C 2.157 178.167 176.117 -0.179 0.000 1.093 906 I CA 1.131 62.281 61.300 -0.250 0.000 1.380 906 I CB -0.254 37.533 38.000 -0.355 0.000 1.067 906 I HN 0.086 nan 8.210 nan 0.000 0.413 907 L N 0.535 121.638 121.223 -0.199 0.000 2.131 907 L HA -0.167 3.879 4.340 -0.490 0.000 0.210 907 L C 2.559 179.343 176.870 -0.144 0.000 1.092 907 L CA 1.562 56.300 54.840 -0.169 0.000 0.759 907 L CB -0.609 41.282 42.059 -0.278 0.000 0.903 907 L HN 0.375 nan 8.230 nan 0.000 0.435 908 S N -0.995 114.612 115.700 -0.155 0.000 2.593 908 S HA 0.150 4.326 4.470 -0.490 0.000 0.217 908 S C 1.520 176.067 174.600 -0.090 0.000 0.966 908 S CA 0.380 58.511 58.200 -0.114 0.000 0.914 908 S CB 0.459 63.592 63.200 -0.112 0.000 0.776 908 S HN 0.543 nan 8.310 nan 0.000 0.523 909 G N 1.492 110.233 108.800 -0.098 0.000 2.157 909 G HA2 -0.269 3.397 3.960 -0.490 0.000 0.248 909 G HA3 -0.269 3.397 3.960 -0.490 0.000 0.248 909 G C 0.768 175.609 174.900 -0.099 0.000 0.979 909 G CA 0.414 45.465 45.100 -0.082 0.000 0.650 909 G HN 0.523 nan 8.290 nan 0.000 0.529 910 K N -0.753 119.573 120.400 -0.123 0.000 2.217 910 K HA 0.257 4.283 4.320 -0.490 0.000 0.202 910 K C 0.721 177.208 176.600 -0.189 0.000 1.051 910 K CA 1.144 57.352 56.287 -0.132 0.000 0.952 910 K CB 0.416 32.843 32.500 -0.122 0.000 0.736 910 K HN 0.311 nan 8.250 nan 0.000 0.453 911 V N 2.202 121.964 119.914 -0.254 0.000 2.444 911 V HA 0.238 4.064 4.120 -0.490 0.000 0.294 911 V C -0.615 175.330 176.094 -0.249 0.000 1.022 911 V CA -0.796 61.283 62.300 -0.368 0.000 0.850 911 V CB 1.634 33.037 31.823 -0.700 0.000 0.992 911 V HN 0.068 nan 8.190 nan 0.000 0.426 912 K N 5.843 126.128 120.400 -0.192 0.000 2.375 912 K HA 0.584 4.610 4.320 -0.490 0.000 0.249 912 K C -2.797 173.737 176.600 -0.110 0.000 0.942 912 K CA -1.877 54.346 56.287 -0.107 0.000 0.806 912 K CB 2.932 35.403 32.500 -0.050 0.000 1.227 912 K HN 0.362 nan 8.250 nan 0.000 0.430 913 P HA 0.159 nan 4.420 nan 0.000 0.274 913 P C -0.580 176.564 177.300 -0.260 0.000 1.231 913 P CA -0.088 62.874 63.100 -0.229 0.000 0.790 913 P CB 0.686 32.152 31.700 -0.390 0.000 0.951 914 I N 2.588 123.000 120.570 -0.264 0.000 2.304 914 I HA 0.227 4.103 4.170 -0.490 0.000 0.291 914 I C 0.143 176.066 176.117 -0.324 0.000 1.018 914 I CA -0.630 60.549 61.300 -0.202 0.000 1.260 914 I CB 0.070 37.991 38.000 -0.133 0.000 1.390 914 I HN 0.280 nan 8.210 nan 0.000 0.475 915 Y N 4.787 125.023 120.300 -0.106 0.000 2.352 915 Y HA 0.271 4.526 4.550 -0.492 0.000 0.326 915 Y C 0.613 176.418 175.900 -0.159 0.000 1.166 915 Y CA -0.309 57.747 58.100 -0.073 0.000 1.182 915 Y CB 1.228 39.697 38.460 0.015 0.000 1.216 915 Y HN 0.409 nan 8.280 nan 0.000 0.474 916 F N -0.488 119.530 119.950 0.113 0.000 2.179 916 F HA -0.037 4.197 4.527 -0.489 0.000 0.292 916 F C 1.103 176.767 175.800 -0.227 0.000 1.089 916 F CA 0.953 58.887 58.000 -0.109 0.000 1.295 916 F CB 0.060 38.908 39.000 -0.252 0.000 1.041 916 F HN 0.431 nan 8.300 nan 0.000 0.487 917 H N -0.493 118.748 119.070 0.286 0.000 2.502 917 H HA 0.270 4.536 4.556 -0.484 0.000 0.338 917 H C 0.153 175.527 175.328 0.077 0.000 1.155 917 H CA -0.336 55.807 56.048 0.159 0.000 1.237 917 H CB 0.988 30.811 29.762 0.100 0.000 1.534 917 H HN -0.072 nan 8.280 nan 0.000 0.523 918 T N 1.259 115.905 114.554 0.154 0.000 2.834 918 T HA 0.095 4.151 4.350 -0.490 0.000 0.298 918 T C 0.516 175.200 174.700 -0.027 0.000 0.966 918 T CA -0.984 61.141 62.100 0.042 0.000 1.141 918 T CB 0.825 69.722 68.868 0.048 0.000 0.905 918 T HN 0.362 nan 8.240 nan 0.000 0.535 919 Q N 0.000 119.702 119.800 -0.163 0.000 2.315 919 Q HA 0.000 4.046 4.340 -0.490 0.000 0.214 919 Q CA 0.000 55.673 55.803 -0.216 0.000 1.022 919 Q CB 0.000 28.465 28.738 -0.454 0.000 1.108 919 Q HN 0.000 nan 8.270 nan 0.000 0.481