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 2am9_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 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 0.000 176.019 176.000 0.032 0.000 1.003 670 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 670 Q CB 0.000 28.751 28.738 0.021 0.000 1.108 671 P HA 0.164 nan 4.420 nan 0.000 0.256 671 P C 0.126 177.465 177.300 0.065 0.000 1.688 671 P CA 0.282 63.417 63.100 0.059 0.000 1.162 671 P CB -0.093 31.644 31.700 0.062 0.000 1.870 672 I N 0.974 121.585 120.570 0.068 0.000 2.118 672 I HA -0.296 3.591 4.170 -0.471 0.000 0.241 672 I C 2.128 178.299 176.117 0.090 0.000 1.070 672 I CA 1.450 62.789 61.300 0.065 0.000 1.327 672 I CB -0.503 37.533 38.000 0.060 0.000 1.034 672 I HN 0.130 nan 8.210 nan 0.000 0.405 673 F N 1.591 121.526 119.950 -0.024 0.000 2.095 673 F HA -0.226 4.017 4.527 -0.472 0.000 0.298 673 F C 2.254 178.053 175.800 -0.001 0.000 1.104 673 F CA 1.730 59.709 58.000 -0.034 0.000 1.232 673 F CB -0.350 38.607 39.000 -0.071 0.000 0.987 673 F HN -0.112 nan 8.300 nan 0.000 0.475 674 L N -0.120 121.117 121.223 0.024 0.000 2.141 674 L HA -0.220 3.838 4.340 -0.471 0.000 0.209 674 L C 2.116 178.943 176.870 -0.071 0.000 1.094 674 L CA 1.464 56.270 54.840 -0.057 0.000 0.763 674 L CB -0.862 41.234 42.059 0.062 0.000 0.908 674 L HN 0.245 nan 8.230 nan 0.000 0.437 675 N N -0.593 118.088 118.700 -0.031 0.000 2.069 675 N HA -0.180 4.278 4.740 -0.471 0.000 0.191 675 N C 1.839 177.321 175.510 -0.048 0.000 1.031 675 N CA 1.216 54.254 53.050 -0.020 0.000 0.852 675 N CB 0.003 38.490 38.487 0.001 0.000 1.018 675 N HN 0.049 nan 8.380 nan 0.000 0.423 676 V N 1.916 121.776 119.914 -0.091 0.000 2.261 676 V HA -0.209 3.628 4.120 -0.471 0.000 0.246 676 V C 2.263 178.286 176.094 -0.119 0.000 1.047 676 V CA 1.400 63.638 62.300 -0.103 0.000 1.015 676 V CB -0.626 31.120 31.823 -0.129 0.000 0.642 676 V HN 0.326 nan 8.190 nan 0.000 0.446 677 L N 0.007 121.095 121.223 -0.224 0.000 2.042 677 L HA -0.258 3.799 4.340 -0.471 0.000 0.210 677 L C 2.614 179.478 176.870 -0.009 0.000 1.076 677 L CA 2.342 57.100 54.840 -0.137 0.000 0.749 677 L CB -0.645 41.269 42.059 -0.242 0.000 0.893 677 L HN 0.510 nan 8.230 nan 0.000 0.432 678 E N 0.458 120.645 120.200 -0.021 0.000 2.072 678 E HA -0.199 3.868 4.350 -0.471 0.000 0.191 678 E C 2.240 178.864 176.600 0.039 0.000 0.985 678 E CA 1.109 57.523 56.400 0.023 0.000 0.801 678 E CB 0.000 29.712 29.700 0.020 0.000 0.750 678 E HN 0.402 nan 8.360 nan 0.000 0.452 679 A N 1.583 124.417 122.820 0.023 0.000 1.933 679 A HA -0.148 3.889 4.320 -0.471 0.000 0.218 679 A C 2.232 179.852 177.584 0.060 0.000 1.175 679 A CA 1.607 53.664 52.037 0.033 0.000 0.628 679 A CB -0.843 18.166 19.000 0.015 0.000 0.814 679 A HN 0.581 nan 8.150 nan 0.000 0.444 680 I N -2.825 117.793 120.570 0.081 0.000 3.728 680 I HA 0.199 4.086 4.170 -0.471 0.000 0.307 680 I C 0.565 176.843 176.117 0.268 0.000 1.276 680 I CA 0.017 61.406 61.300 0.149 0.000 1.285 680 I CB -0.232 37.832 38.000 0.107 0.000 1.038 680 I HN 0.102 nan 8.210 nan 0.000 0.445 681 E N 3.943 124.259 120.200 0.194 0.000 2.493 681 E HA 0.173 4.240 4.350 -0.471 0.000 0.255 681 E C -2.112 174.538 176.600 0.084 0.000 0.999 681 E CA -1.550 54.927 56.400 0.129 0.000 0.934 681 E CB 0.159 29.908 29.700 0.082 0.000 0.940 681 E HN 0.251 nan 8.360 nan 0.000 0.473 682 P HA 0.137 nan 4.420 nan 0.000 0.268 682 P C -0.078 177.209 177.300 -0.022 0.000 1.208 682 P CA -0.008 63.105 63.100 0.022 0.000 0.777 682 P CB 0.958 32.633 31.700 -0.043 0.000 0.875 683 G N 0.641 109.419 108.800 -0.036 0.000 2.510 683 G HA2 0.351 4.029 3.960 -0.471 0.000 0.280 683 G HA3 0.351 4.029 3.960 -0.471 0.000 0.280 683 G C -0.528 174.312 174.900 -0.099 0.000 1.386 683 G CA -0.624 44.452 45.100 -0.040 0.000 1.047 683 G HN 0.392 nan 8.290 nan 0.000 0.527 684 V N -0.452 119.427 119.914 -0.059 0.000 2.673 684 V HA 0.242 4.079 4.120 -0.471 0.000 0.303 684 V C 0.176 176.209 176.094 -0.103 0.000 1.046 684 V CA -0.053 62.218 62.300 -0.048 0.000 1.126 684 V CB 1.090 32.914 31.823 0.001 0.000 0.934 684 V HN 0.345 nan 8.190 nan 0.000 0.487 685 V N 4.080 123.936 119.914 -0.097 0.000 2.487 685 V HA 0.331 4.169 4.120 -0.471 0.000 0.298 685 V C -0.021 176.061 176.094 -0.019 0.000 1.028 685 V CA -0.626 61.612 62.300 -0.104 0.000 0.860 685 V CB 1.662 33.388 31.823 -0.161 0.000 0.991 685 V HN 1.047 nan 8.190 nan 0.000 0.427 686 C N 3.148 122.451 119.300 0.006 0.000 2.466 686 C HA 0.616 4.794 4.460 -0.471 0.000 0.379 686 C C 1.696 176.699 174.990 0.022 0.000 1.251 686 C CA 0.111 59.138 59.018 0.016 0.000 2.263 686 C CB 0.717 28.469 27.740 0.021 0.000 2.511 686 C HN 1.031 nan 8.230 nan 0.000 0.573 687 A N 1.357 124.190 122.820 0.021 0.000 1.997 687 A HA 0.466 4.503 4.320 -0.471 0.000 0.212 687 A C 1.883 179.491 177.584 0.039 0.000 1.178 687 A CA 1.084 53.135 52.037 0.024 0.000 0.698 687 A CB -0.816 18.193 19.000 0.015 0.000 0.842 687 A HN 2.168 nan 8.150 nan 0.000 0.458 688 G N -1.327 107.501 108.800 0.047 0.000 2.141 688 G HA2 -0.272 3.405 3.960 -0.471 0.000 0.242 688 G HA3 -0.272 3.405 3.960 -0.471 0.000 0.242 688 G C 0.150 175.082 174.900 0.053 0.000 0.982 688 G CA 0.361 45.484 45.100 0.039 0.000 0.662 688 G HN 0.935 nan 8.290 nan 0.000 0.527 689 H N 0.935 119.995 119.070 -0.016 0.000 2.815 689 H HA 0.347 4.621 4.556 -0.470 0.000 0.350 689 H C -0.629 174.693 175.328 -0.010 0.000 1.080 689 H CA 0.653 56.693 56.048 -0.015 0.000 1.433 689 H CB 1.059 30.817 29.762 -0.007 0.000 1.432 689 H HN 0.157 nan 8.280 nan 0.000 0.592 690 D N 3.624 123.645 120.400 -0.631 0.000 2.411 690 D HA 0.001 4.359 4.640 -0.471 0.000 0.225 690 D C 0.224 176.263 176.300 -0.434 0.000 1.156 690 D CA -0.286 53.475 54.000 -0.399 0.000 0.874 690 D CB -0.051 40.577 40.800 -0.286 0.000 1.034 690 D HN 0.499 nan 8.370 nan 0.000 0.502 691 N N 3.074 121.695 118.700 -0.131 0.000 2.501 691 N HA -0.032 4.425 4.740 -0.471 0.000 0.195 691 N C 0.124 175.632 175.510 -0.003 0.000 1.213 691 N CA 0.165 53.227 53.050 0.021 0.000 0.864 691 N CB 0.220 38.761 38.487 0.090 0.000 0.999 691 N HN 0.455 nan 8.380 nan 0.000 0.454 692 N N -0.350 118.321 118.700 -0.047 0.000 2.322 692 N HA 0.033 4.490 4.740 -0.471 0.000 0.181 692 N C 0.029 175.523 175.510 -0.027 0.000 1.088 692 N CA 0.197 53.230 53.050 -0.028 0.000 0.885 692 N CB 0.407 38.875 38.487 -0.032 0.000 1.013 692 N HN 0.053 nan 8.380 nan 0.000 0.472 693 Q N 1.102 120.872 119.800 -0.050 0.000 2.259 693 Q HA 0.332 4.389 4.340 -0.471 0.000 0.249 693 Q C -2.294 173.714 176.000 0.014 0.000 0.914 693 Q CA -1.695 54.090 55.803 -0.031 0.000 0.904 693 Q CB 0.599 29.299 28.738 -0.064 0.000 1.213 693 Q HN 0.090 nan 8.270 nan 0.000 0.428 694 P HA -0.038 nan 4.420 nan 0.000 0.266 694 P C -0.708 176.655 177.300 0.104 0.000 1.195 694 P CA 0.134 63.276 63.100 0.072 0.000 0.768 694 P CB 0.502 32.240 31.700 0.063 0.000 0.838 695 D N 0.913 121.408 120.400 0.158 0.000 2.443 695 D HA 0.221 4.578 4.640 -0.471 0.000 0.239 695 D C 0.349 176.710 176.300 0.103 0.000 1.136 695 D CA 0.797 54.880 54.000 0.139 0.000 0.879 695 D CB 0.415 41.307 40.800 0.153 0.000 1.195 695 D HN 0.399 nan 8.370 nan 0.000 0.443 696 S N 0.598 116.341 115.700 0.071 0.000 2.547 696 S HA 0.208 4.396 4.470 -0.471 0.000 0.270 696 S C 0.352 175.016 174.600 0.106 0.000 1.150 696 S CA -0.886 57.365 58.200 0.085 0.000 0.850 696 S CB 0.826 64.078 63.200 0.086 0.000 1.118 696 S HN 0.252 nan 8.310 nan 0.000 0.461 697 F N 2.518 122.457 119.950 -0.019 0.000 2.065 697 F HA 0.019 4.262 4.527 -0.472 0.000 0.298 697 F C 2.496 178.307 175.800 0.018 0.000 1.112 697 F CA 2.525 60.523 58.000 -0.003 0.000 1.212 697 F CB -1.038 37.963 39.000 0.003 0.000 0.975 697 F HN 0.881 nan 8.300 nan 0.000 0.476 698 A N 0.414 123.202 122.820 -0.054 0.000 1.865 698 A HA -0.113 3.924 4.320 -0.471 0.000 0.217 698 A C 2.464 179.964 177.584 -0.141 0.000 1.191 698 A CA 2.411 54.351 52.037 -0.161 0.000 0.623 698 A CB -1.681 17.308 19.000 -0.017 0.000 0.826 698 A HN 0.560 nan 8.150 nan 0.000 0.444 699 A N -0.478 122.320 122.820 -0.038 0.000 1.877 699 A HA -0.022 4.015 4.320 -0.471 0.000 0.216 699 A C 2.215 179.820 177.584 0.035 0.000 1.186 699 A CA 1.527 53.576 52.037 0.021 0.000 0.620 699 A CB -0.633 18.417 19.000 0.082 0.000 0.822 699 A HN 0.476 nan 8.150 nan 0.000 0.443 700 L N -0.684 120.531 121.223 -0.014 0.000 2.017 700 L HA -0.154 3.904 4.340 -0.471 0.000 0.208 700 L C 2.478 179.276 176.870 -0.119 0.000 1.073 700 L CA 0.760 55.560 54.840 -0.065 0.000 0.745 700 L CB -0.462 41.563 42.059 -0.057 0.000 0.894 700 L HN 0.296 nan 8.230 nan 0.000 0.432 701 L N -0.761 120.322 121.223 -0.233 0.000 2.141 701 L HA -0.124 3.934 4.340 -0.471 0.000 0.209 701 L C 2.662 179.350 176.870 -0.303 0.000 1.094 701 L CA 1.439 56.099 54.840 -0.301 0.000 0.763 701 L CB -1.049 40.706 42.059 -0.506 0.000 0.908 701 L HN 0.241 nan 8.230 nan 0.000 0.437 702 S N -0.522 115.026 115.700 -0.253 0.000 2.382 702 S HA -0.132 4.055 4.470 -0.471 0.000 0.228 702 S C 2.200 176.711 174.600 -0.148 0.000 1.027 702 S CA 1.340 59.414 58.200 -0.210 0.000 0.991 702 S CB 0.040 63.162 63.200 -0.130 0.000 0.823 702 S HN 0.384 nan 8.310 nan 0.000 0.469 703 S N 1.504 117.153 115.700 -0.084 0.000 2.368 703 S HA 0.105 4.292 4.470 -0.471 0.000 0.224 703 S C 1.793 176.319 174.600 -0.123 0.000 1.029 703 S CA 0.720 58.896 58.200 -0.040 0.000 0.988 703 S CB -0.339 62.899 63.200 0.063 0.000 0.838 703 S HN 0.354 nan 8.310 nan 0.000 0.462 704 L N 1.690 122.790 121.223 -0.205 0.000 2.046 704 L HA -0.145 3.912 4.340 -0.471 0.000 0.208 704 L C 2.185 178.945 176.870 -0.182 0.000 1.077 704 L CA 0.907 55.585 54.840 -0.270 0.000 0.747 704 L CB -0.643 41.188 42.059 -0.380 0.000 0.896 704 L HN 0.252 nan 8.230 nan 0.000 0.432 705 N N -0.125 118.442 118.700 -0.220 0.000 2.120 705 N HA -0.220 4.238 4.740 -0.471 0.000 0.188 705 N C 1.805 177.240 175.510 -0.125 0.000 1.024 705 N CA 1.241 54.157 53.050 -0.224 0.000 0.852 705 N CB -0.172 38.034 38.487 -0.468 0.000 1.003 705 N HN 0.304 nan 8.380 nan 0.000 0.424 706 E N 0.933 121.068 120.200 -0.108 0.000 2.077 706 E HA -0.099 3.969 4.350 -0.471 0.000 0.193 706 E C 1.862 178.445 176.600 -0.028 0.000 0.989 706 E CA 0.569 56.935 56.400 -0.055 0.000 0.800 706 E CB -0.468 29.209 29.700 -0.039 0.000 0.746 706 E HN 0.208 nan 8.360 nan 0.000 0.452 707 L N 0.121 121.324 121.223 -0.034 0.000 2.083 707 L HA 0.023 4.080 4.340 -0.471 0.000 0.209 707 L C 2.153 179.039 176.870 0.025 0.000 1.083 707 L CA 2.394 57.232 54.840 -0.003 0.000 0.752 707 L CB -1.054 40.991 42.059 -0.024 0.000 0.899 707 L HN 0.256 nan 8.230 nan 0.000 0.433 708 G N -1.181 107.629 108.800 0.017 0.000 2.421 708 G HA2 -0.344 3.334 3.960 -0.471 0.000 0.216 708 G HA3 -0.344 3.334 3.960 -0.471 0.000 0.216 708 G C 1.477 176.380 174.900 0.004 0.000 1.171 708 G CA 0.855 45.988 45.100 0.056 0.000 0.775 708 G HN 0.475 nan 8.290 nan 0.000 0.543 709 E N 0.498 120.683 120.200 -0.023 0.000 2.058 709 E HA -0.105 3.962 4.350 -0.471 0.000 0.194 709 E C 2.660 179.262 176.600 0.003 0.000 0.997 709 E CA 1.140 57.520 56.400 -0.034 0.000 0.801 709 E CB -0.138 29.545 29.700 -0.027 0.000 0.746 709 E HN 0.438 nan 8.360 nan 0.000 0.450 710 R N -0.217 120.304 120.500 0.035 0.000 2.073 710 R HA -0.103 3.955 4.340 -0.471 0.000 0.234 710 R C 2.638 179.040 176.300 0.170 0.000 1.134 710 R CA 1.609 57.762 56.100 0.089 0.000 0.952 710 R CB -0.301 30.054 30.300 0.092 0.000 0.850 710 R HN 0.310 nan 8.270 nan 0.000 0.433 711 Q N 0.391 120.273 119.800 0.138 0.000 2.167 711 Q HA -0.140 3.917 4.340 -0.471 0.000 0.202 711 Q C 2.109 178.203 176.000 0.157 0.000 0.970 711 Q CA 0.862 56.763 55.803 0.163 0.000 0.855 711 Q CB -0.051 28.759 28.738 0.119 0.000 0.911 711 Q HN 0.150 nan 8.270 nan 0.000 0.438 712 L N 0.094 121.370 121.223 0.087 0.000 2.042 712 L HA -0.189 3.869 4.340 -0.471 0.000 0.210 712 L C 2.087 178.984 176.870 0.046 0.000 1.076 712 L CA 1.497 56.362 54.840 0.042 0.000 0.749 712 L CB -0.576 41.438 42.059 -0.075 0.000 0.893 712 L HN 0.001 nan 8.230 nan 0.000 0.432 713 V N -0.471 119.456 119.914 0.022 0.000 2.332 713 V HA -0.351 3.486 4.120 -0.471 0.000 0.248 713 V C 2.556 178.614 176.094 -0.059 0.000 1.055 713 V CA 2.077 64.350 62.300 -0.045 0.000 1.038 713 V CB -0.983 30.774 31.823 -0.110 0.000 0.651 713 V HN 0.572 nan 8.190 nan 0.000 0.450 714 H N -0.778 118.319 119.070 0.045 0.000 2.395 714 H HA -0.039 4.234 4.556 -0.471 0.000 0.299 714 H C 2.403 177.797 175.328 0.110 0.000 1.070 714 H CA 1.746 57.832 56.048 0.064 0.000 1.356 714 H CB -0.054 29.733 29.762 0.041 0.000 1.401 714 H HN 0.323 nan 8.280 nan 0.000 0.524 715 V N 0.709 120.752 119.914 0.216 0.000 2.407 715 V HA -0.193 3.644 4.120 -0.471 0.000 0.248 715 V C 2.750 178.999 176.094 0.258 0.000 1.055 715 V CA 1.090 63.538 62.300 0.246 0.000 1.049 715 V CB -0.530 31.410 31.823 0.195 0.000 0.662 715 V HN 0.162 nan 8.190 nan 0.000 0.455 716 V N -0.163 119.829 119.914 0.131 0.000 2.295 716 V HA -0.280 3.557 4.120 -0.471 0.000 0.246 716 V C 2.433 178.537 176.094 0.017 0.000 1.049 716 V CA 2.087 64.421 62.300 0.056 0.000 1.024 716 V CB -0.690 31.151 31.823 0.029 0.000 0.648 716 V HN 0.538 nan 8.190 nan 0.000 0.447 717 K N -1.273 119.154 120.400 0.045 0.000 2.097 717 K HA -0.236 3.801 4.320 -0.471 0.000 0.205 717 K C 1.946 178.572 176.600 0.044 0.000 1.050 717 K CA 1.896 58.199 56.287 0.027 0.000 0.938 717 K CB -0.305 32.210 32.500 0.025 0.000 0.718 717 K HN 0.657 nan 8.250 nan 0.000 0.442 718 W N 1.770 123.027 121.300 -0.071 0.000 2.354 718 W HA -0.201 4.177 4.660 -0.470 0.000 0.315 718 W C 2.190 178.591 176.519 -0.197 0.000 1.206 718 W CA 2.040 59.333 57.345 -0.088 0.000 1.290 718 W CB -0.528 28.903 29.460 -0.049 0.000 1.152 718 W HN 0.043 nan 8.180 nan 0.000 0.489 719 A N 1.145 123.688 122.820 -0.462 0.000 1.892 719 A HA -0.254 3.784 4.320 -0.471 0.000 0.218 719 A C 2.009 178.822 177.584 -1.285 0.000 1.188 719 A CA 2.200 53.570 52.037 -1.112 0.000 0.631 719 A CB -0.898 17.628 19.000 -0.789 0.000 0.822 719 A HN 0.270 nan 8.150 nan 0.000 0.447 720 K N -0.236 119.718 120.400 -0.742 0.000 2.281 720 K HA -0.061 3.976 4.320 -0.471 0.000 0.203 720 K C 1.738 178.227 176.600 -0.185 0.000 1.046 720 K CA 1.204 57.284 56.287 -0.345 0.000 0.938 720 K CB -0.502 31.951 32.500 -0.078 0.000 0.737 720 K HN 0.507 nan 8.250 nan 0.000 0.458 721 A N 0.617 123.276 122.820 -0.270 0.000 2.308 721 A HA 0.177 4.214 4.320 -0.471 0.000 0.217 721 A C 0.840 178.311 177.584 -0.187 0.000 1.216 721 A CA -0.224 51.716 52.037 -0.162 0.000 0.864 721 A CB -0.018 18.914 19.000 -0.113 0.000 0.902 721 A HN 0.087 nan 8.150 nan 0.000 0.499 722 L N 0.969 122.007 121.223 -0.309 0.000 2.439 722 L HA 0.205 4.262 4.340 -0.471 0.000 0.269 722 L C -2.220 174.715 176.870 0.108 0.000 1.179 722 L CA -1.838 52.902 54.840 -0.167 0.000 0.828 722 L CB 0.485 42.389 42.059 -0.258 0.000 1.106 722 L HN 0.043 nan 8.230 nan 0.000 0.467 723 P HA 0.010 nan 4.420 nan 0.000 0.264 723 P C 0.669 178.129 177.300 0.266 0.000 1.193 723 P CA 0.775 63.996 63.100 0.202 0.000 0.763 723 P CB 0.661 32.500 31.700 0.231 0.000 0.810 724 G N 2.633 111.526 108.800 0.156 0.000 2.189 724 G HA2 -0.385 3.293 3.960 -0.471 0.000 0.267 724 G HA3 -0.385 3.293 3.960 -0.471 0.000 0.267 724 G C 0.869 175.847 174.900 0.130 0.000 0.975 724 G CA 0.271 45.434 45.100 0.105 0.000 0.644 724 G HN 0.496 nan 8.290 nan 0.000 0.537 725 F N 1.339 121.330 119.950 0.067 0.000 2.161 725 F HA 0.023 4.267 4.527 -0.471 0.000 0.300 725 F C 2.601 178.427 175.800 0.044 0.000 1.089 725 F CA 2.138 60.183 58.000 0.076 0.000 1.282 725 F CB -0.107 38.922 39.000 0.047 0.000 1.010 725 F HN 0.213 nan 8.300 nan 0.000 0.485 726 R N 0.188 120.736 120.500 0.079 0.000 2.357 726 R HA -0.094 3.964 4.340 -0.471 0.000 0.202 726 R C 1.532 177.759 176.300 -0.122 0.000 1.047 726 R CA 0.931 57.015 56.100 -0.026 0.000 1.034 726 R CB -0.719 29.595 30.300 0.024 0.000 0.875 726 R HN 0.523 nan 8.270 nan 0.000 0.473 727 N N 0.189 118.797 118.700 -0.153 0.000 2.396 727 N HA -0.030 4.427 4.740 -0.471 0.000 0.180 727 N C 0.120 175.494 175.510 -0.227 0.000 1.028 727 N CA 0.131 53.025 53.050 -0.259 0.000 0.893 727 N CB 0.147 38.479 38.487 -0.257 0.000 0.967 727 N HN 0.062 nan 8.380 nan 0.000 0.440 728 L N 1.100 122.234 121.223 -0.149 0.000 2.436 728 L HA 0.060 4.117 4.340 -0.471 0.000 0.265 728 L C 0.947 177.857 176.870 0.066 0.000 1.168 728 L CA -0.460 54.380 54.840 -0.000 0.000 0.815 728 L CB 0.349 42.303 42.059 -0.175 0.000 1.109 728 L HN 0.320 nan 8.230 nan 0.000 0.462 729 H N 1.410 120.552 119.070 0.120 0.000 2.871 729 H HA -0.046 4.227 4.556 -0.471 0.000 0.355 729 H C 0.843 176.177 175.328 0.011 0.000 1.092 729 H CA 0.360 56.461 56.048 0.087 0.000 1.420 729 H CB 1.539 31.353 29.762 0.087 0.000 1.400 729 H HN 0.468 nan 8.280 nan 0.000 0.604 730 V N 4.721 124.653 119.914 0.031 0.000 2.324 730 V HA -0.286 3.552 4.120 -0.471 0.000 0.250 730 V C 1.539 177.770 176.094 0.227 0.000 1.060 730 V CA 2.628 64.991 62.300 0.105 0.000 1.042 730 V CB -0.219 31.610 31.823 0.009 0.000 0.650 730 V HN 0.780 nan 8.190 nan 0.000 0.450 731 D N -0.298 120.361 120.400 0.432 0.000 2.144 731 D HA -0.139 4.219 4.640 -0.471 0.000 0.200 731 D C 1.856 178.197 176.300 0.067 0.000 0.978 731 D CA 1.566 55.653 54.000 0.145 0.000 0.833 731 D CB -0.363 40.427 40.800 -0.015 0.000 0.961 731 D HN 0.533 nan 8.370 nan 0.000 0.470 732 D N 0.792 121.245 120.400 0.088 0.000 2.178 732 D HA -0.093 4.264 4.640 -0.471 0.000 0.202 732 D C 2.130 178.466 176.300 0.060 0.000 0.974 732 D CA 0.530 54.562 54.000 0.054 0.000 0.841 732 D CB -0.159 40.690 40.800 0.082 0.000 0.953 732 D HN 0.353 nan 8.370 nan 0.000 0.478 733 Q N -0.242 119.576 119.800 0.030 0.000 2.030 733 Q HA -0.123 3.934 4.340 -0.471 0.000 0.204 733 Q C 2.097 178.231 176.000 0.224 0.000 0.986 733 Q CA 1.048 56.868 55.803 0.028 0.000 0.843 733 Q CB -0.075 28.663 28.738 0.001 0.000 0.904 733 Q HN 0.230 nan 8.270 nan 0.000 0.420 734 M N -0.124 119.552 119.600 0.127 0.000 2.229 734 M HA -0.061 4.136 4.480 -0.471 0.000 0.264 734 M C 2.252 178.531 176.300 -0.035 0.000 1.063 734 M CA 1.235 56.579 55.300 0.073 0.000 1.114 734 M CB -1.223 31.399 32.600 0.036 0.000 1.387 734 M HN 0.238 nan 8.290 nan 0.000 0.420 735 A N 0.727 123.487 122.820 -0.100 0.000 1.858 735 A HA -0.119 3.918 4.320 -0.471 0.000 0.216 735 A C 2.313 179.630 177.584 -0.444 0.000 1.190 735 A CA 2.540 54.351 52.037 -0.377 0.000 0.617 735 A CB -1.282 17.590 19.000 -0.213 0.000 0.827 735 A HN 0.386 nan 8.150 nan 0.000 0.443 736 V N -1.472 118.427 119.914 -0.026 0.000 2.407 736 V HA -0.239 3.599 4.120 -0.471 0.000 0.248 736 V C 2.245 178.428 176.094 0.149 0.000 1.055 736 V CA 2.041 64.438 62.300 0.162 0.000 1.049 736 V CB -1.004 31.027 31.823 0.347 0.000 0.662 736 V HN 0.493 nan 8.190 nan 0.000 0.455 737 I N 0.379 121.037 120.570 0.146 0.000 2.179 737 I HA -0.245 3.642 4.170 -0.471 0.000 0.242 737 I C 3.005 179.249 176.117 0.212 0.000 1.088 737 I CA 2.092 63.496 61.300 0.173 0.000 1.357 737 I CB -0.520 37.570 38.000 0.150 0.000 1.051 737 I HN 0.350 nan 8.210 nan 0.000 0.409 738 Q N -0.409 119.430 119.800 0.066 0.000 2.364 738 Q HA -0.173 3.884 4.340 -0.471 0.000 0.207 738 Q C 1.791 178.023 176.000 0.386 0.000 0.970 738 Q CA 1.230 57.117 55.803 0.140 0.000 0.888 738 Q CB 0.008 28.689 28.738 -0.094 0.000 0.951 738 Q HN 0.553 nan 8.270 nan 0.000 0.469 739 Y N -0.397 120.074 120.300 0.284 0.000 2.436 739 Y HA 0.003 4.270 4.550 -0.472 0.000 0.288 739 Y C 2.485 178.456 175.900 0.118 0.000 1.112 739 Y CA 0.747 58.949 58.100 0.171 0.000 1.220 739 Y CB -0.083 38.419 38.460 0.071 0.000 1.073 739 Y HN 0.096 nan 8.280 nan 0.000 0.552 740 S N 0.076 115.951 115.700 0.291 0.000 2.535 740 S HA -0.059 4.129 4.470 -0.471 0.000 0.214 740 S C 1.714 176.370 174.600 0.094 0.000 0.980 740 S CA -0.147 58.138 58.200 0.141 0.000 0.907 740 S CB -1.004 62.266 63.200 0.115 0.000 0.790 740 S HN 0.613 nan 8.310 nan 0.000 0.510 741 W N 1.551 122.936 121.300 0.141 0.000 2.321 741 W HA -0.219 4.160 4.660 -0.468 0.000 0.306 741 W C 1.642 178.229 176.519 0.113 0.000 1.217 741 W CA 1.245 58.660 57.345 0.118 0.000 1.257 741 W CB -1.241 28.290 29.460 0.119 0.000 1.145 741 W HN 0.399 nan 8.180 nan 0.000 0.509 742 M N 2.669 121.719 119.600 -0.917 0.000 2.067 742 M HA 0.040 4.238 4.480 -0.471 0.000 0.260 742 M C 2.482 178.592 176.300 -0.315 0.000 1.069 742 M CA 3.007 57.819 55.300 -0.814 0.000 1.117 742 M CB -1.332 30.588 32.600 -1.134 0.000 1.334 742 M HN 0.036 nan 8.290 nan 0.000 0.407 743 G N -0.132 108.523 108.800 -0.243 0.000 2.418 743 G HA2 -0.177 3.500 3.960 -0.471 0.000 0.217 743 G HA3 -0.177 3.500 3.960 -0.471 0.000 0.217 743 G C 1.538 176.437 174.900 -0.001 0.000 1.158 743 G CA 1.158 46.195 45.100 -0.104 0.000 0.771 743 G HN 0.497 nan 8.290 nan 0.000 0.545 744 L N -0.261 120.963 121.223 0.002 0.000 2.017 744 L HA -0.070 3.987 4.340 -0.471 0.000 0.208 744 L C 3.117 180.040 176.870 0.088 0.000 1.073 744 L CA 1.253 56.113 54.840 0.032 0.000 0.745 744 L CB -0.290 41.778 42.059 0.016 0.000 0.894 744 L HN 0.236 nan 8.230 nan 0.000 0.432 745 M N -1.401 118.256 119.600 0.095 0.000 2.229 745 M HA -0.154 4.044 4.480 -0.471 0.000 0.264 745 M C 2.232 178.606 176.300 0.124 0.000 1.063 745 M CA 1.118 56.491 55.300 0.121 0.000 1.114 745 M CB -0.230 32.481 32.600 0.186 0.000 1.387 745 M HN 0.077 nan 8.290 nan 0.000 0.420 746 V N -0.248 119.729 119.914 0.105 0.000 2.358 746 V HA -0.239 3.598 4.120 -0.471 0.000 0.246 746 V C 2.111 178.321 176.094 0.194 0.000 1.047 746 V CA 1.668 64.028 62.300 0.099 0.000 1.035 746 V CB -0.703 31.149 31.823 0.049 0.000 0.658 746 V HN 0.332 nan 8.190 nan 0.000 0.452 747 F N 1.480 121.495 119.950 0.109 0.000 2.102 747 F HA -0.164 4.079 4.527 -0.473 0.000 0.298 747 F C 2.299 178.323 175.800 0.373 0.000 1.105 747 F CA 1.479 59.633 58.000 0.258 0.000 1.239 747 F CB -0.565 38.556 39.000 0.201 0.000 0.991 747 F HN 0.081 nan 8.300 nan 0.000 0.474 748 A N 0.223 123.254 122.820 0.351 0.000 1.930 748 A HA -0.191 3.846 4.320 -0.471 0.000 0.217 748 A C 2.327 179.967 177.584 0.094 0.000 1.175 748 A CA 1.626 53.831 52.037 0.281 0.000 0.627 748 A CB -0.838 18.277 19.000 0.191 0.000 0.815 748 A HN 0.480 nan 8.150 nan 0.000 0.443 749 M N 0.227 119.862 119.600 0.058 0.000 2.117 749 M HA -0.118 4.079 4.480 -0.471 0.000 0.262 749 M C 2.058 178.300 176.300 -0.097 0.000 1.065 749 M CA 1.996 57.267 55.300 -0.049 0.000 1.114 749 M CB -1.301 31.231 32.600 -0.114 0.000 1.361 749 M HN 0.393 nan 8.290 nan 0.000 0.408 750 G N -0.319 108.475 108.800 -0.011 0.000 2.422 750 G HA2 -0.290 3.388 3.960 -0.471 0.000 0.218 750 G HA3 -0.290 3.388 3.960 -0.471 0.000 0.218 750 G C 1.461 176.354 174.900 -0.010 0.000 1.146 750 G CA 0.669 45.808 45.100 0.065 0.000 0.769 750 G HN 0.720 nan 8.290 nan 0.000 0.547 751 W N 1.527 122.491 121.300 -0.559 0.000 2.381 751 W HA -0.029 4.345 4.660 -0.476 0.000 0.301 751 W C 2.534 178.664 176.519 -0.649 0.000 1.205 751 W CA 0.988 57.640 57.345 -1.156 0.000 1.285 751 W CB -0.064 28.256 29.460 -1.900 0.000 1.133 751 W HN 0.165 nan 8.180 nan 0.000 0.521 752 R N 0.246 120.484 120.500 -0.436 0.000 2.096 752 R HA -0.133 3.925 4.340 -0.471 0.000 0.235 752 R C 2.413 178.399 176.300 -0.524 0.000 1.127 752 R CA 1.927 57.744 56.100 -0.472 0.000 0.968 752 R CB -0.674 29.508 30.300 -0.197 0.000 0.861 752 R HN 0.060 nan 8.270 nan 0.000 0.440 753 S N 0.704 116.208 115.700 -0.325 0.000 2.383 753 S HA -0.132 4.055 4.470 -0.471 0.000 0.227 753 S C 1.471 175.895 174.600 -0.294 0.000 1.026 753 S CA 1.077 59.131 58.200 -0.244 0.000 0.981 753 S CB -0.280 62.825 63.200 -0.160 0.000 0.818 753 S HN 0.304 nan 8.310 nan 0.000 0.472 754 F N 3.228 122.886 119.950 -0.487 0.000 2.084 754 F HA -0.144 4.103 4.527 -0.466 0.000 0.296 754 F C 2.649 178.078 175.800 -0.619 0.000 1.111 754 F CA 1.959 59.649 58.000 -0.517 0.000 1.224 754 F CB -1.276 37.386 39.000 -0.563 0.000 0.991 754 F HN 0.285 nan 8.300 nan 0.000 0.471 755 T N -1.491 112.340 114.554 -1.205 0.000 2.904 755 T HA -0.101 3.967 4.350 -0.471 0.000 0.267 755 T C 1.625 175.839 174.700 -0.811 0.000 1.059 755 T CA 1.415 62.789 62.100 -1.210 0.000 1.137 755 T CB -0.513 67.664 68.868 -1.152 0.000 0.879 755 T HN 0.278 nan 8.240 nan 0.000 0.467 756 N N 1.418 119.681 118.700 -0.729 0.000 2.387 756 N HA 0.089 4.546 4.740 -0.471 0.000 0.176 756 N C 1.351 176.609 175.510 -0.420 0.000 1.022 756 N CA 1.287 53.962 53.050 -0.625 0.000 0.883 756 N CB 0.512 38.398 38.487 -1.001 0.000 1.019 756 N HN 0.589 nan 8.380 nan 0.000 0.435 757 V N -2.552 117.147 119.914 -0.359 0.000 3.070 757 V HA 0.354 4.191 4.120 -0.471 0.000 0.355 757 V C 0.162 176.138 176.094 -0.197 0.000 1.400 757 V CA -0.646 61.529 62.300 -0.208 0.000 1.170 757 V CB -0.579 31.194 31.823 -0.083 0.000 1.169 757 V HN 0.078 nan 8.190 nan 0.000 0.554 758 N N 2.069 120.594 118.700 -0.291 0.000 2.707 758 N HA -0.288 4.170 4.740 -0.471 0.000 0.253 758 N C 0.643 176.090 175.510 -0.105 0.000 0.998 758 N CA 1.106 54.028 53.050 -0.213 0.000 0.751 758 N CB -1.330 37.059 38.487 -0.163 0.000 0.920 758 N HN 1.049 nan 8.380 nan 0.000 0.539 759 S N -2.811 112.824 115.700 -0.109 0.000 3.270 759 S HA -0.330 3.857 4.470 -0.471 0.000 0.293 759 S C 1.235 175.786 174.600 -0.082 0.000 1.278 759 S CA 1.289 59.429 58.200 -0.100 0.000 1.038 759 S CB -1.101 62.017 63.200 -0.136 0.000 1.218 759 S HN 0.775 nan 8.310 nan 0.000 0.659 760 R N -0.083 120.379 120.500 -0.063 0.000 2.092 760 R HA 0.190 4.247 4.340 -0.471 0.000 0.231 760 R C 0.828 177.126 176.300 -0.003 0.000 1.119 760 R CA 1.330 57.415 56.100 -0.026 0.000 0.970 760 R CB 0.077 30.364 30.300 -0.021 0.000 0.864 760 R HN 0.565 nan 8.270 nan 0.000 0.440 761 M N -0.615 118.983 119.600 -0.004 0.000 2.667 761 M HA 0.317 4.514 4.480 -0.471 0.000 0.286 761 M C -1.232 175.059 176.300 -0.016 0.000 1.270 761 M CA -0.934 54.384 55.300 0.030 0.000 0.826 761 M CB 2.533 35.178 32.600 0.075 0.000 1.743 761 M HN -0.153 nan 8.290 nan 0.000 0.460 762 L N 1.587 122.792 121.223 -0.030 0.000 2.261 762 L HA 0.262 4.319 4.340 -0.471 0.000 0.289 762 L C -1.028 175.682 176.870 -0.268 0.000 1.059 762 L CA -0.313 54.363 54.840 -0.273 0.000 0.816 762 L CB 0.111 41.859 42.059 -0.519 0.000 1.191 762 L HN 0.583 nan 8.230 nan 0.000 0.431 763 Y N 3.754 123.847 120.300 -0.345 0.000 2.667 763 Y HA 0.104 4.371 4.550 -0.472 0.000 0.340 763 Y C 0.892 176.647 175.900 -0.243 0.000 1.303 763 Y CA 0.012 57.983 58.100 -0.214 0.000 1.769 763 Y CB -0.198 38.148 38.460 -0.189 0.000 1.804 763 Y HN 0.494 nan 8.280 nan 0.000 0.451 764 F N 2.030 121.889 119.950 -0.152 0.000 2.134 764 F HA -0.021 4.226 4.527 -0.468 0.000 0.299 764 F C 1.484 177.202 175.800 -0.138 0.000 1.097 764 F CA 1.180 59.085 58.000 -0.158 0.000 1.264 764 F CB -0.078 38.767 39.000 -0.258 0.000 1.001 764 F HN 0.399 nan 8.300 nan 0.000 0.479 765 A N -1.911 120.847 122.820 -0.104 0.000 2.601 765 A HA 0.473 4.510 4.320 -0.471 0.000 0.291 765 A C -2.161 175.131 177.584 -0.487 0.000 1.075 765 A CA -1.030 50.909 52.037 -0.162 0.000 0.671 765 A CB 0.229 19.205 19.000 -0.040 0.000 1.277 765 A HN -0.175 nan 8.150 nan 0.000 0.417 766 P HA -0.119 nan 4.420 nan 0.000 0.218 766 P C 0.335 177.521 177.300 -0.191 0.000 1.148 766 P CA 1.899 64.847 63.100 -0.254 0.000 0.822 766 P CB 0.108 31.813 31.700 0.009 0.000 0.784 767 D N -1.758 118.580 120.400 -0.104 0.000 2.388 767 D HA 0.113 4.470 4.640 -0.471 0.000 0.221 767 D C 0.083 176.391 176.300 0.012 0.000 1.133 767 D CA -0.129 53.860 54.000 -0.019 0.000 0.831 767 D CB -0.237 40.579 40.800 0.027 0.000 0.962 767 D HN 0.090 nan 8.370 nan 0.000 0.502 768 L N 0.860 122.046 121.223 -0.061 0.000 2.420 768 L HA 0.261 4.318 4.340 -0.471 0.000 0.260 768 L C -1.655 175.263 176.870 0.079 0.000 1.508 768 L CA -0.577 54.266 54.840 0.004 0.000 0.835 768 L CB 1.435 43.484 42.059 -0.017 0.000 1.018 768 L HN -0.206 nan 8.230 nan 0.000 0.520 769 V N 2.777 122.725 119.914 0.057 0.000 2.370 769 V HA 0.417 4.255 4.120 -0.471 0.000 0.279 769 V C -0.121 176.168 176.094 0.325 0.000 1.029 769 V CA -0.374 61.984 62.300 0.097 0.000 0.870 769 V CB 1.223 33.024 31.823 -0.037 0.000 0.984 769 V HN 0.285 nan 8.190 nan 0.000 0.451 770 F N 5.412 125.431 119.950 0.114 0.000 2.421 770 F HA 0.393 4.636 4.527 -0.473 0.000 0.358 770 F C 0.749 176.602 175.800 0.089 0.000 1.115 770 F CA -1.003 57.076 58.000 0.133 0.000 1.160 770 F CB 0.766 39.925 39.000 0.265 0.000 1.123 770 F HN 0.694 nan 8.300 nan 0.000 0.508 771 N N 1.755 120.548 118.700 0.155 0.000 2.512 771 N HA 0.180 4.637 4.740 -0.471 0.000 0.285 771 N C 0.715 176.319 175.510 0.158 0.000 1.248 771 N CA -0.576 52.556 53.050 0.137 0.000 0.981 771 N CB 0.371 38.924 38.487 0.109 0.000 1.179 771 N HN 0.411 nan 8.380 nan 0.000 0.594 772 E N -1.001 119.307 120.200 0.179 0.000 2.118 772 E HA -0.229 3.838 4.350 -0.471 0.000 0.195 772 E C 1.209 177.974 176.600 0.275 0.000 0.992 772 E CA 1.166 57.718 56.400 0.252 0.000 0.804 772 E CB -0.398 29.449 29.700 0.244 0.000 0.741 772 E HN 0.631 nan 8.360 nan 0.000 0.458 773 Y N 1.836 122.188 120.300 0.087 0.000 2.145 773 Y HA -0.189 4.078 4.550 -0.472 0.000 0.286 773 Y C 2.300 178.224 175.900 0.039 0.000 1.145 773 Y CA 1.713 59.852 58.100 0.063 0.000 1.148 773 Y CB -0.095 38.374 38.460 0.015 0.000 0.981 773 Y HN -0.121 nan 8.280 nan 0.000 0.507 774 R N -0.701 119.730 120.500 -0.114 0.000 2.115 774 R HA -0.148 3.909 4.340 -0.471 0.000 0.230 774 R C 2.317 178.403 176.300 -0.356 0.000 1.111 774 R CA 1.697 57.504 56.100 -0.488 0.000 0.976 774 R CB -0.321 29.408 30.300 -0.951 0.000 0.870 774 R HN 0.420 nan 8.270 nan 0.000 0.445 775 M N -1.064 118.550 119.600 0.024 0.000 2.159 775 M HA -0.199 3.998 4.480 -0.471 0.000 0.263 775 M C 2.145 178.641 176.300 0.327 0.000 1.063 775 M CA 1.694 57.164 55.300 0.283 0.000 1.110 775 M CB -0.333 32.407 32.600 0.234 0.000 1.374 775 M HN 0.232 nan 8.290 nan 0.000 0.411 776 H N 0.553 119.745 119.070 0.202 0.000 2.372 776 H HA -0.012 4.261 4.556 -0.472 0.000 0.301 776 H C 1.833 177.134 175.328 -0.045 0.000 1.065 776 H CA 1.375 57.477 56.048 0.090 0.000 1.364 776 H CB 0.288 30.018 29.762 -0.053 0.000 1.406 776 H HN -0.025 nan 8.280 nan 0.000 0.521 777 K N 0.416 120.692 120.400 -0.205 0.000 2.280 777 K HA -0.066 3.971 4.320 -0.471 0.000 0.202 777 K C 2.131 178.719 176.600 -0.021 0.000 1.047 777 K CA 1.097 57.242 56.287 -0.236 0.000 0.942 777 K CB -0.305 31.974 32.500 -0.368 0.000 0.739 777 K HN 0.508 nan 8.250 nan 0.000 0.457 778 S N 0.320 116.053 115.700 0.055 0.000 2.561 778 S HA 0.010 4.198 4.470 -0.471 0.000 0.225 778 S C 0.561 175.403 174.600 0.403 0.000 0.977 778 S CA -0.079 58.303 58.200 0.303 0.000 0.926 778 S CB -0.214 63.191 63.200 0.341 0.000 0.769 778 S HN 0.284 nan 8.310 nan 0.000 0.533 779 R N -0.956 119.609 120.500 0.109 0.000 3.875 779 R HA -0.158 3.899 4.340 -0.471 0.000 0.321 779 R C 0.291 176.697 176.300 0.177 0.000 1.196 779 R CA 1.328 57.452 56.100 0.041 0.000 0.868 779 R CB -2.330 27.890 30.300 -0.132 0.000 1.333 779 R HN 0.592 nan 8.270 nan 0.000 0.522 780 M N -0.680 118.962 119.600 0.070 0.000 2.705 780 M HA 0.150 4.347 4.480 -0.471 0.000 0.387 780 M C 0.835 177.136 176.300 0.002 0.000 1.204 780 M CA -0.313 54.890 55.300 -0.161 0.000 0.905 780 M CB 0.331 32.693 32.600 -0.397 0.000 1.394 780 M HN 0.232 nan 8.290 nan 0.000 0.515 781 Y N 0.613 120.919 120.300 0.010 0.000 2.081 781 Y HA -0.339 3.928 4.550 -0.472 0.000 0.280 781 Y C 2.503 178.431 175.900 0.048 0.000 1.163 781 Y CA 2.843 60.979 58.100 0.060 0.000 1.135 781 Y CB -0.088 38.429 38.460 0.094 0.000 0.970 781 Y HN 0.545 nan 8.280 nan 0.000 0.498 782 S N -0.574 115.241 115.700 0.191 0.000 2.382 782 S HA -0.276 3.911 4.470 -0.471 0.000 0.228 782 S C 1.735 176.334 174.600 -0.002 0.000 1.027 782 S CA 1.527 59.791 58.200 0.108 0.000 0.991 782 S CB -0.612 62.665 63.200 0.127 0.000 0.823 782 S HN 0.540 nan 8.310 nan 0.000 0.469 783 Q N 0.577 120.354 119.800 -0.037 0.000 2.119 783 Q HA 0.121 4.178 4.340 -0.471 0.000 0.201 783 Q C 2.442 178.392 176.000 -0.082 0.000 0.972 783 Q CA 1.509 57.271 55.803 -0.069 0.000 0.847 783 Q CB -1.022 27.630 28.738 -0.143 0.000 0.903 783 Q HN 0.683 nan 8.270 nan 0.000 0.433 784 C N -0.691 118.542 119.300 -0.111 0.000 2.435 784 C HA -0.044 4.133 4.460 -0.471 0.000 0.279 784 C C 2.539 177.435 174.990 -0.157 0.000 1.321 784 C CA 0.272 59.222 59.018 -0.114 0.000 1.752 784 C CB -0.747 26.936 27.740 -0.094 0.000 1.959 784 C HN 0.326 nan 8.230 nan 0.000 0.500 785 V N 1.091 120.880 119.914 -0.207 0.000 2.295 785 V HA -0.227 3.611 4.120 -0.471 0.000 0.246 785 V C 2.604 178.680 176.094 -0.031 0.000 1.049 785 V CA 1.874 64.090 62.300 -0.140 0.000 1.024 785 V CB -0.589 31.179 31.823 -0.092 0.000 0.648 785 V HN 0.522 nan 8.190 nan 0.000 0.447 786 R N -0.732 119.754 120.500 -0.023 0.000 2.092 786 R HA -0.072 3.985 4.340 -0.471 0.000 0.231 786 R C 2.290 178.609 176.300 0.031 0.000 1.119 786 R CA 1.454 57.565 56.100 0.017 0.000 0.970 786 R CB -0.364 29.937 30.300 0.002 0.000 0.864 786 R HN 0.451 nan 8.270 nan 0.000 0.440 787 M N -0.117 119.471 119.600 -0.020 0.000 2.175 787 M HA -0.127 4.071 4.480 -0.471 0.000 0.264 787 M C 2.451 178.715 176.300 -0.060 0.000 1.063 787 M CA 1.464 56.739 55.300 -0.040 0.000 1.119 787 M CB -0.247 32.306 32.600 -0.079 0.000 1.377 787 M HN 0.062 nan 8.290 nan 0.000 0.415 788 R N -0.704 119.757 120.500 -0.065 0.000 2.115 788 R HA -0.191 3.866 4.340 -0.471 0.000 0.230 788 R C 2.081 178.331 176.300 -0.083 0.000 1.111 788 R CA 1.596 57.646 56.100 -0.083 0.000 0.976 788 R CB -0.232 30.025 30.300 -0.071 0.000 0.870 788 R HN 0.374 nan 8.270 nan 0.000 0.445 789 H N 0.108 119.121 119.070 -0.095 0.000 2.353 789 H HA -0.141 4.117 4.556 -0.496 0.000 0.300 789 H C 1.812 177.045 175.328 -0.158 0.000 1.090 789 H CA 1.874 57.877 56.048 -0.076 0.000 1.327 789 H CB -0.105 29.673 29.762 0.026 0.000 1.383 789 H HN 0.202 nan 8.280 nan 0.000 0.508 790 L N -0.317 120.862 121.223 -0.073 0.000 2.042 790 L HA -0.164 3.894 4.340 -0.471 0.000 0.210 790 L C 2.575 179.221 176.870 -0.374 0.000 1.076 790 L CA 2.153 56.877 54.840 -0.194 0.000 0.749 790 L CB -1.302 40.716 42.059 -0.068 0.000 0.893 790 L HN 0.335 nan 8.230 nan 0.000 0.432 791 S N -1.045 114.528 115.700 -0.213 0.000 2.370 791 S HA -0.281 3.907 4.470 -0.471 0.000 0.226 791 S C 1.952 176.360 174.600 -0.321 0.000 1.033 791 S CA 1.776 59.915 58.200 -0.101 0.000 1.011 791 S CB -0.290 62.855 63.200 -0.092 0.000 0.852 791 S HN 0.715 nan 8.310 nan 0.000 0.457 792 Q N 0.079 119.519 119.800 -0.600 0.000 2.226 792 Q HA -0.072 3.986 4.340 -0.471 0.000 0.204 792 Q C 2.145 177.352 176.000 -1.322 0.000 0.975 792 Q CA 1.121 56.263 55.803 -1.102 0.000 0.866 792 Q CB -0.141 27.626 28.738 -1.619 0.000 0.915 792 Q HN 0.552 nan 8.270 nan 0.000 0.440 793 E N 0.255 119.912 120.200 -0.905 0.000 2.153 793 E HA -0.155 3.912 4.350 -0.471 0.000 0.194 793 E C 1.687 178.001 176.600 -0.477 0.000 0.988 793 E CA 0.884 56.994 56.400 -0.485 0.000 0.811 793 E CB -0.121 29.355 29.700 -0.372 0.000 0.746 793 E HN 0.354 nan 8.360 nan 0.000 0.466 794 F N 0.644 120.273 119.950 -0.534 0.000 2.202 794 F HA -0.099 4.149 4.527 -0.465 0.000 0.301 794 F C 2.458 177.656 175.800 -1.003 0.000 1.082 794 F CA 1.333 58.926 58.000 -0.678 0.000 1.313 794 F CB -0.834 37.650 39.000 -0.860 0.000 1.024 794 F HN 0.072 nan 8.300 nan 0.000 0.495 795 G N -1.153 107.095 108.800 -0.921 0.000 2.408 795 G HA2 -0.164 3.513 3.960 -0.471 0.000 0.213 795 G HA3 -0.164 3.513 3.960 -0.471 0.000 0.213 795 G C 1.418 176.239 174.900 -0.132 0.000 1.177 795 G CA 0.304 45.078 45.100 -0.544 0.000 0.802 795 G HN 0.224 nan 8.290 nan 0.000 0.533 796 W N 0.922 122.128 121.300 -0.157 0.000 2.338 796 W HA 0.096 4.769 4.660 0.022 0.000 0.304 796 W C 2.194 178.671 176.519 -0.069 0.000 1.212 796 W CA 0.436 57.723 57.345 -0.096 0.000 1.264 796 W CB -0.992 28.399 29.460 -0.116 0.000 1.142 796 W HN 0.126 nan 8.180 nan 0.000 0.512 797 L N 0.249 121.551 121.223 0.132 0.000 2.591 797 L HA 0.057 4.114 4.340 -0.471 0.000 0.228 797 L C 0.712 177.632 176.870 0.084 0.000 1.133 797 L CA 0.270 55.164 54.840 0.091 0.000 0.880 797 L CB -0.820 41.273 42.059 0.056 0.000 1.033 797 L HN -0.006 nan 8.230 nan 0.000 0.450 798 Q N 0.900 120.740 119.800 0.067 0.000 2.439 798 Q HA -0.205 3.852 4.340 -0.471 0.000 0.325 798 Q C -0.254 175.832 176.000 0.143 0.000 1.372 798 Q CA 0.269 56.132 55.803 0.100 0.000 0.909 798 Q CB -1.251 27.554 28.738 0.111 0.000 1.167 798 Q HN 0.313 nan 8.270 nan 0.000 0.418 799 I N 1.561 122.230 120.570 0.166 0.000 2.598 799 I HA 0.006 3.893 4.170 -0.471 0.000 0.284 799 I C 1.654 177.978 176.117 0.345 0.000 1.140 799 I CA 0.803 62.268 61.300 0.275 0.000 1.420 799 I CB 0.283 38.551 38.000 0.446 0.000 1.387 799 I HN 0.258 nan 8.210 nan 0.000 0.553 800 T N 4.503 119.210 114.554 0.254 0.000 2.882 800 T HA 0.287 4.354 4.350 -0.471 0.000 0.287 800 T C -1.777 173.040 174.700 0.195 0.000 1.014 800 T CA -1.590 60.659 62.100 0.248 0.000 1.049 800 T CB 1.429 70.398 68.868 0.170 0.000 1.001 800 T HN 0.315 nan 8.240 nan 0.000 0.525 801 P HA -0.099 nan 4.420 nan 0.000 0.216 801 P C 1.426 178.745 177.300 0.032 0.000 1.150 801 P CA 1.057 64.227 63.100 0.116 0.000 0.837 801 P CB 0.058 31.906 31.700 0.246 0.000 0.786 802 Q N -0.537 119.310 119.800 0.079 0.000 2.123 802 Q HA -0.098 3.959 4.340 -0.471 0.000 0.199 802 Q C 2.017 178.062 176.000 0.074 0.000 0.966 802 Q CA 1.309 57.155 55.803 0.071 0.000 0.845 802 Q CB -0.786 28.006 28.738 0.090 0.000 0.907 802 Q HN 0.401 nan 8.270 nan 0.000 0.439 803 E N -0.350 119.907 120.200 0.095 0.000 2.106 803 E HA -0.159 3.908 4.350 -0.471 0.000 0.192 803 E C 1.545 178.212 176.600 0.112 0.000 0.984 803 E CA 0.811 57.285 56.400 0.123 0.000 0.806 803 E CB -0.200 29.591 29.700 0.152 0.000 0.750 803 E HN 0.310 nan 8.360 nan 0.000 0.458 804 F N 1.713 121.568 119.950 -0.157 0.000 2.095 804 F HA -0.199 4.045 4.527 -0.472 0.000 0.298 804 F C 1.841 177.577 175.800 -0.106 0.000 1.104 804 F CA 1.367 59.188 58.000 -0.298 0.000 1.232 804 F CB -0.308 37.913 39.000 -1.299 0.000 0.987 804 F HN -0.093 nan 8.300 nan 0.000 0.475 805 L N -0.553 120.433 121.223 -0.395 0.000 2.012 805 L HA -0.304 3.754 4.340 -0.471 0.000 0.210 805 L C 2.677 179.479 176.870 -0.112 0.000 1.073 805 L CA 1.566 56.196 54.840 -0.349 0.000 0.748 805 L CB -1.147 40.845 42.059 -0.111 0.000 0.891 805 L HN 0.301 nan 8.230 nan 0.000 0.431 806 C N -0.664 118.662 119.300 0.044 0.000 2.446 806 C HA -0.154 4.023 4.460 -0.471 0.000 0.277 806 C C 2.906 178.001 174.990 0.175 0.000 1.275 806 C CA 0.649 59.803 59.018 0.228 0.000 1.727 806 C CB -0.602 27.304 27.740 0.278 0.000 2.010 806 C HN 0.482 nan 8.230 nan 0.000 0.486 807 M N 0.494 120.136 119.600 0.071 0.000 2.132 807 M HA -0.165 4.032 4.480 -0.471 0.000 0.263 807 M C 2.351 178.537 176.300 -0.191 0.000 1.065 807 M CA 1.621 56.914 55.300 -0.012 0.000 1.122 807 M CB -0.534 32.111 32.600 0.075 0.000 1.365 807 M HN 0.370 nan 8.290 nan 0.000 0.411 808 K N 0.607 120.880 120.400 -0.211 0.000 2.057 808 K HA -0.128 3.909 4.320 -0.471 0.000 0.207 808 K C 1.902 178.490 176.600 -0.020 0.000 1.049 808 K CA 1.480 57.622 56.287 -0.242 0.000 0.931 808 K CB -0.087 32.171 32.500 -0.404 0.000 0.714 808 K HN 0.264 nan 8.250 nan 0.000 0.440 809 A N 1.143 124.046 122.820 0.139 0.000 1.902 809 A HA -0.132 3.905 4.320 -0.471 0.000 0.217 809 A C 2.098 179.670 177.584 -0.020 0.000 1.181 809 A CA 1.296 53.452 52.037 0.199 0.000 0.623 809 A CB -0.626 18.592 19.000 0.363 0.000 0.818 809 A HN 0.347 nan 8.150 nan 0.000 0.443 810 L N -0.681 120.608 121.223 0.110 0.000 2.131 810 L HA -0.155 3.903 4.340 -0.471 0.000 0.210 810 L C 2.457 179.330 176.870 0.005 0.000 1.092 810 L CA 0.820 55.750 54.840 0.150 0.000 0.759 810 L CB -0.365 41.823 42.059 0.215 0.000 0.903 810 L HN 0.398 nan 8.230 nan 0.000 0.435 811 L N -0.690 120.469 121.223 -0.106 0.000 2.187 811 L HA -0.242 3.815 4.340 -0.471 0.000 0.213 811 L C 2.440 179.234 176.870 -0.126 0.000 1.100 811 L CA 0.646 55.400 54.840 -0.143 0.000 0.765 811 L CB -0.274 41.642 42.059 -0.238 0.000 0.904 811 L HN 0.304 nan 8.230 nan 0.000 0.437 812 L N -0.872 120.200 121.223 -0.252 0.000 2.201 812 L HA -0.122 3.936 4.340 -0.471 0.000 0.212 812 L C 0.992 177.621 176.870 -0.402 0.000 1.105 812 L CA 1.671 56.277 54.840 -0.390 0.000 0.775 812 L CB -0.224 41.402 42.059 -0.723 0.000 0.913 812 L HN 0.041 nan 8.230 nan 0.000 0.440 813 F N -1.293 118.702 119.950 0.074 0.000 2.925 813 F HA 0.353 4.597 4.527 -0.471 0.000 0.302 813 F C 1.370 177.286 175.800 0.193 0.000 1.189 813 F CA -0.266 57.819 58.000 0.142 0.000 1.346 813 F CB -0.487 38.368 39.000 -0.242 0.000 0.954 813 F HN -0.088 nan 8.300 nan 0.000 0.506 814 S N 0.731 116.556 115.700 0.208 0.000 2.663 814 S HA 0.400 4.588 4.470 -0.471 0.000 0.243 814 S C 0.022 174.628 174.600 0.011 0.000 1.009 814 S CA -0.135 58.106 58.200 0.069 0.000 0.988 814 S CB 0.255 63.425 63.200 -0.050 0.000 0.896 814 S HN 0.355 nan 8.310 nan 0.000 0.502 815 I N 2.145 122.768 120.570 0.088 0.000 2.667 815 I HA 0.505 4.392 4.170 -0.471 0.000 0.288 815 I C -1.823 174.278 176.117 -0.027 0.000 1.267 815 I CA -0.959 60.335 61.300 -0.009 0.000 1.055 815 I CB 1.239 39.233 38.000 -0.010 0.000 1.294 815 I HN 0.190 nan 8.210 nan 0.000 0.429 816 I N 4.282 124.758 120.570 -0.157 0.000 3.191 816 I HA 0.733 4.620 4.170 -0.471 0.000 0.313 816 I C -2.867 173.074 176.117 -0.293 0.000 1.193 816 I CA -2.742 58.409 61.300 -0.248 0.000 0.968 816 I CB 1.960 39.726 38.000 -0.390 0.000 1.262 816 I HN 0.213 nan 8.210 nan 0.000 0.456 817 P HA 0.032 nan 4.420 nan 0.000 0.268 817 P C 1.125 178.324 177.300 -0.168 0.000 1.205 817 P CA -0.323 62.635 63.100 -0.236 0.000 0.771 817 P CB 0.840 32.448 31.700 -0.154 0.000 0.858 818 V N 0.258 120.088 119.914 -0.139 0.000 2.594 818 V HA -0.190 3.648 4.120 -0.471 0.000 0.253 818 V C 1.160 177.204 176.094 -0.083 0.000 1.069 818 V CA 2.149 64.390 62.300 -0.098 0.000 1.082 818 V CB -1.326 30.450 31.823 -0.079 0.000 0.680 818 V HN 0.505 nan 8.190 nan 0.000 0.469 819 D N 0.256 120.605 120.400 -0.085 0.000 2.328 819 D HA 0.385 4.742 4.640 -0.471 0.000 0.221 819 D C 1.026 177.278 176.300 -0.079 0.000 1.072 819 D CA 0.618 54.575 54.000 -0.071 0.000 0.850 819 D CB 0.042 40.805 40.800 -0.061 0.000 0.922 819 D HN 1.042 nan 8.370 nan 0.000 0.516 820 G N -0.423 108.316 108.800 -0.100 0.000 2.756 820 G HA2 -0.128 3.549 3.960 -0.471 0.000 0.678 820 G HA3 -0.128 3.549 3.960 -0.471 0.000 0.678 820 G C -0.779 174.049 174.900 -0.120 0.000 1.349 820 G CA -0.417 44.614 45.100 -0.116 0.000 0.847 820 G HN 0.270 nan 8.290 nan 0.000 0.548 821 L N 0.400 121.537 121.223 -0.142 0.000 2.440 821 L HA 0.460 4.517 4.340 -0.471 0.000 0.262 821 L C 2.029 178.828 176.870 -0.118 0.000 1.072 821 L CA -1.146 53.619 54.840 -0.125 0.000 0.798 821 L CB 0.706 42.671 42.059 -0.157 0.000 1.307 821 L HN 0.612 nan 8.230 nan 0.000 0.475 822 K N 0.559 120.874 120.400 -0.140 0.000 2.020 822 K HA -0.137 3.901 4.320 -0.471 0.000 0.212 822 K C 0.612 177.115 176.600 -0.161 0.000 1.050 822 K CA 1.519 57.683 56.287 -0.205 0.000 0.929 822 K CB -0.168 32.072 32.500 -0.434 0.000 0.714 822 K HN 0.453 nan 8.250 nan 0.000 0.443 823 N N 0.782 119.410 118.700 -0.120 0.000 2.762 823 N HA 0.007 4.464 4.740 -0.471 0.000 0.252 823 N C 0.381 175.808 175.510 -0.139 0.000 1.269 823 N CA 0.037 52.969 53.050 -0.197 0.000 0.799 823 N CB 1.328 39.647 38.487 -0.281 0.000 1.173 823 N HN -0.067 nan 8.380 nan 0.000 0.516 824 Q N 2.101 121.835 119.800 -0.110 0.000 2.135 824 Q HA -0.104 3.954 4.340 -0.471 0.000 0.204 824 Q C 1.697 177.723 176.000 0.043 0.000 0.981 824 Q CA 1.757 57.550 55.803 -0.017 0.000 0.856 824 Q CB 0.141 28.853 28.738 -0.043 0.000 0.902 824 Q HN 0.561 nan 8.270 nan 0.000 0.425 825 K N -0.834 119.513 120.400 -0.088 0.000 2.063 825 K HA -0.157 3.880 4.320 -0.471 0.000 0.208 825 K C 1.819 178.496 176.600 0.127 0.000 1.048 825 K CA 1.582 57.847 56.287 -0.036 0.000 0.928 825 K CB -0.311 32.106 32.500 -0.139 0.000 0.713 825 K HN 0.326 nan 8.250 nan 0.000 0.442 826 F N -0.541 119.440 119.950 0.051 0.000 2.186 826 F HA -0.170 4.074 4.527 -0.472 0.000 0.299 826 F C 2.191 177.997 175.800 0.010 0.000 1.090 826 F CA 0.273 58.285 58.000 0.019 0.000 1.307 826 F CB -0.232 38.781 39.000 0.022 0.000 1.019 826 F HN 0.089 nan 8.300 nan 0.000 0.489 827 F N 1.647 121.664 119.950 0.112 0.000 2.113 827 F HA -0.201 4.043 4.527 -0.472 0.000 0.297 827 F C 2.051 177.836 175.800 -0.024 0.000 1.103 827 F CA 1.588 59.598 58.000 0.017 0.000 1.248 827 F CB -0.477 38.547 39.000 0.039 0.000 0.999 827 F HN -0.157 nan 8.300 nan 0.000 0.475 828 D N 0.310 120.811 120.400 0.169 0.000 2.149 828 D HA -0.211 4.147 4.640 -0.471 0.000 0.198 828 D C 2.055 178.306 176.300 -0.081 0.000 0.990 828 D CA 1.555 55.582 54.000 0.044 0.000 0.839 828 D CB -0.440 40.423 40.800 0.105 0.000 0.948 828 D HN 0.414 nan 8.370 nan 0.000 0.460 829 E N 0.425 120.602 120.200 -0.038 0.000 2.072 829 E HA -0.131 3.937 4.350 -0.471 0.000 0.191 829 E C 1.936 178.451 176.600 -0.142 0.000 0.985 829 E CA 0.454 56.822 56.400 -0.053 0.000 0.801 829 E CB -0.348 29.360 29.700 0.013 0.000 0.750 829 E HN 0.108 nan 8.360 nan 0.000 0.452 830 L N 0.957 122.033 121.223 -0.245 0.000 2.056 830 L HA -0.048 4.009 4.340 -0.471 0.000 0.207 830 L C 2.503 179.121 176.870 -0.419 0.000 1.078 830 L CA 2.009 56.633 54.840 -0.360 0.000 0.749 830 L CB -0.650 41.055 42.059 -0.590 0.000 0.901 830 L HN 0.125 nan 8.230 nan 0.000 0.433 831 R N -0.776 119.360 120.500 -0.607 0.000 2.073 831 R HA -0.225 3.832 4.340 -0.471 0.000 0.234 831 R C 2.398 178.636 176.300 -0.103 0.000 1.134 831 R CA 2.087 57.944 56.100 -0.405 0.000 0.952 831 R CB -0.431 29.595 30.300 -0.457 0.000 0.850 831 R HN 0.471 nan 8.270 nan 0.000 0.433 832 M N 0.859 120.395 119.600 -0.106 0.000 2.082 832 M HA -0.215 3.982 4.480 -0.471 0.000 0.258 832 M C 1.231 177.504 176.300 -0.045 0.000 1.069 832 M CA 1.947 57.225 55.300 -0.037 0.000 1.102 832 M CB -0.212 32.361 32.600 -0.044 0.000 1.336 832 M HN 0.175 nan 8.290 nan 0.000 0.404 833 N N -0.450 118.194 118.700 -0.093 0.000 2.244 833 N HA -0.150 4.307 4.740 -0.471 0.000 0.183 833 N C 1.427 176.778 175.510 -0.265 0.000 1.016 833 N CA 1.455 54.395 53.050 -0.184 0.000 0.866 833 N CB -0.511 37.840 38.487 -0.227 0.000 0.980 833 N HN 0.549 nan 8.380 nan 0.000 0.430 834 Y N 0.971 121.184 120.300 -0.145 0.000 2.373 834 Y HA 0.120 4.387 4.550 -0.472 0.000 0.293 834 Y C 2.222 178.133 175.900 0.018 0.000 1.129 834 Y CA 0.413 58.484 58.100 -0.049 0.000 1.226 834 Y CB -0.039 38.493 38.460 0.121 0.000 1.000 834 Y HN -0.002 nan 8.280 nan 0.000 0.549 835 I N 0.068 120.741 120.570 0.173 0.000 2.353 835 I HA -0.269 3.618 4.170 -0.471 0.000 0.248 835 I C 2.632 178.802 176.117 0.089 0.000 1.119 835 I CA 1.381 62.815 61.300 0.224 0.000 1.417 835 I CB -0.520 37.648 38.000 0.281 0.000 1.078 835 I HN 0.172 nan 8.210 nan 0.000 0.421 836 K N 0.525 120.906 120.400 -0.032 0.000 2.057 836 K HA -0.182 3.855 4.320 -0.471 0.000 0.207 836 K C 1.871 178.376 176.600 -0.159 0.000 1.049 836 K CA 1.482 57.702 56.287 -0.111 0.000 0.931 836 K CB -0.755 31.655 32.500 -0.150 0.000 0.714 836 K HN 0.310 nan 8.250 nan 0.000 0.440 837 E N 0.011 120.046 120.200 -0.275 0.000 2.150 837 E HA -0.095 3.973 4.350 -0.471 0.000 0.193 837 E C 2.061 178.606 176.600 -0.092 0.000 0.985 837 E CA 1.112 57.287 56.400 -0.376 0.000 0.814 837 E CB -0.220 28.860 29.700 -1.032 0.000 0.752 837 E HN 0.425 nan 8.360 nan 0.000 0.466 838 L N 1.626 122.867 121.223 0.031 0.000 2.056 838 L HA -0.132 3.926 4.340 -0.471 0.000 0.207 838 L C 1.824 178.775 176.870 0.135 0.000 1.078 838 L CA 1.818 56.744 54.840 0.143 0.000 0.749 838 L CB -0.417 41.773 42.059 0.218 0.000 0.901 838 L HN -0.095 nan 8.230 nan 0.000 0.433 839 D N -0.621 119.824 120.400 0.075 0.000 2.144 839 D HA -0.213 4.144 4.640 -0.471 0.000 0.200 839 D C 2.376 178.667 176.300 -0.015 0.000 0.978 839 D CA 0.946 54.936 54.000 -0.015 0.000 0.833 839 D CB 0.028 40.713 40.800 -0.191 0.000 0.961 839 D HN 0.291 nan 8.370 nan 0.000 0.470 840 R N -0.061 120.421 120.500 -0.029 0.000 2.092 840 R HA -0.013 4.045 4.340 -0.471 0.000 0.231 840 R C 2.442 178.754 176.300 0.020 0.000 1.119 840 R CA 0.764 56.849 56.100 -0.025 0.000 0.970 840 R CB -0.229 30.035 30.300 -0.061 0.000 0.864 840 R HN 0.215 nan 8.270 nan 0.000 0.440 841 I N 0.550 121.152 120.570 0.053 0.000 2.315 841 I HA -0.254 3.633 4.170 -0.471 0.000 0.248 841 I C 1.972 178.137 176.117 0.081 0.000 1.117 841 I CA 1.168 62.518 61.300 0.083 0.000 1.404 841 I CB -0.046 38.026 38.000 0.120 0.000 1.071 841 I HN 0.270 nan 8.210 nan 0.000 0.419 842 I N 0.648 121.270 120.570 0.087 0.000 2.394 842 I HA -0.228 3.659 4.170 -0.471 0.000 0.251 842 I C 2.456 178.612 176.117 0.064 0.000 1.136 842 I CA 1.188 62.544 61.300 0.092 0.000 1.425 842 I CB -0.325 37.750 38.000 0.124 0.000 1.079 842 I HN 0.143 nan 8.210 nan 0.000 0.425 843 A N -0.920 121.925 122.820 0.041 0.000 2.218 843 A HA -0.115 3.922 4.320 -0.471 0.000 0.209 843 A C 2.168 179.768 177.584 0.027 0.000 1.168 843 A CA 0.316 52.367 52.037 0.025 0.000 0.804 843 A CB -0.830 18.171 19.000 0.002 0.000 0.834 843 A HN 0.581 nan 8.150 nan 0.000 0.482 844 C N 0.496 119.818 119.300 0.036 0.000 2.485 844 C HA 0.146 4.323 4.460 -0.471 0.000 0.283 844 C C 1.474 176.487 174.990 0.038 0.000 1.478 844 C CA 1.177 60.217 59.018 0.036 0.000 1.741 844 C CB -1.723 26.044 27.740 0.045 0.000 1.675 844 C HN 0.617 nan 8.230 nan 0.000 0.573 845 K N -0.777 119.647 120.400 0.040 0.000 3.066 845 K HA 0.276 4.313 4.320 -0.471 0.000 0.168 845 K C -0.536 176.087 176.600 0.038 0.000 1.076 845 K CA -0.318 55.993 56.287 0.039 0.000 1.082 845 K CB -0.250 32.278 32.500 0.047 0.000 0.700 845 K HN 0.276 nan 8.250 nan 0.000 0.403 846 R N 0.444 120.964 120.500 0.033 0.000 2.538 846 R HA 0.371 4.428 4.340 -0.471 0.000 0.292 846 R C 0.240 176.553 176.300 0.022 0.000 1.008 846 R CA -0.197 55.921 56.100 0.031 0.000 0.896 846 R CB 1.823 32.146 30.300 0.037 0.000 1.187 846 R HN 0.189 nan 8.270 nan 0.000 0.440 847 K N 0.781 121.193 120.400 0.019 0.000 2.244 847 K HA 0.088 4.126 4.320 -0.471 0.000 0.200 847 K C 0.818 177.425 176.600 0.011 0.000 1.052 847 K CA 1.295 57.590 56.287 0.013 0.000 0.980 847 K CB -0.469 32.039 32.500 0.013 0.000 0.838 847 K HN 0.725 nan 8.250 nan 0.000 0.481 848 N N 2.878 121.587 118.700 0.015 0.000 2.422 848 N HA 0.284 4.741 4.740 -0.471 0.000 0.264 848 N C -1.377 174.141 175.510 0.014 0.000 1.063 848 N CA -1.143 51.915 53.050 0.013 0.000 0.959 848 N CB 0.535 39.031 38.487 0.015 0.000 1.087 848 N HN 0.226 nan 8.380 nan 0.000 0.483 849 P HA -0.138 nan 4.420 nan 0.000 0.222 849 P C 1.055 178.365 177.300 0.016 0.000 1.147 849 P CA 1.255 64.359 63.100 0.007 0.000 0.790 849 P CB 0.067 31.766 31.700 -0.002 0.000 0.780 850 T N -0.712 113.851 114.554 0.016 0.000 2.867 850 T HA -0.083 3.984 4.350 -0.471 0.000 0.268 850 T C 2.117 176.837 174.700 0.033 0.000 1.057 850 T CA 1.555 63.666 62.100 0.020 0.000 1.136 850 T CB -0.568 68.307 68.868 0.012 0.000 0.874 850 T HN 0.176 nan 8.240 nan 0.000 0.466 851 S N -0.164 115.557 115.700 0.035 0.000 2.371 851 S HA -0.099 4.088 4.470 -0.471 0.000 0.224 851 S C 2.355 176.995 174.600 0.067 0.000 1.029 851 S CA 0.810 59.039 58.200 0.048 0.000 0.978 851 S CB -0.685 62.540 63.200 0.042 0.000 0.833 851 S HN 0.644 nan 8.310 nan 0.000 0.466 852 C N 1.164 120.499 119.300 0.059 0.000 2.432 852 C HA -0.001 4.177 4.460 -0.471 0.000 0.277 852 C C 3.063 178.121 174.990 0.115 0.000 1.249 852 C CA 1.126 60.187 59.018 0.072 0.000 1.725 852 C CB -1.538 26.221 27.740 0.032 0.000 2.028 852 C HN 0.587 nan 8.230 nan 0.000 0.477 853 S N -0.100 115.656 115.700 0.094 0.000 2.382 853 S HA -0.188 3.999 4.470 -0.471 0.000 0.228 853 S C 2.034 176.751 174.600 0.195 0.000 1.027 853 S CA 1.203 59.486 58.200 0.139 0.000 0.991 853 S CB -0.417 62.831 63.200 0.081 0.000 0.823 853 S HN 0.624 nan 8.310 nan 0.000 0.469 854 R N 0.933 121.514 120.500 0.134 0.000 2.075 854 R HA -0.045 4.012 4.340 -0.471 0.000 0.232 854 R C 2.423 178.841 176.300 0.196 0.000 1.126 854 R CA 1.241 57.424 56.100 0.138 0.000 0.963 854 R CB -0.130 30.218 30.300 0.080 0.000 0.858 854 R HN 0.098 nan 8.270 nan 0.000 0.435 855 R N 0.097 120.699 120.500 0.170 0.000 2.075 855 R HA -0.120 3.938 4.340 -0.471 0.000 0.232 855 R C 1.953 178.358 176.300 0.175 0.000 1.126 855 R CA 1.569 57.763 56.100 0.156 0.000 0.963 855 R CB -1.034 29.349 30.300 0.139 0.000 0.858 855 R HN 0.263 nan 8.270 nan 0.000 0.435 856 F N -0.109 119.881 119.950 0.066 0.000 2.134 856 F HA -0.194 4.052 4.527 -0.468 0.000 0.299 856 F C 1.907 177.732 175.800 0.042 0.000 1.097 856 F CA 1.635 59.649 58.000 0.023 0.000 1.264 856 F CB -0.682 38.327 39.000 0.015 0.000 1.001 856 F HN 0.170 nan 8.300 nan 0.000 0.479 857 Y N 1.177 121.510 120.300 0.056 0.000 2.145 857 Y HA -0.275 3.987 4.550 -0.479 0.000 0.286 857 Y C 2.451 178.308 175.900 -0.073 0.000 1.145 857 Y CA 2.278 60.384 58.100 0.010 0.000 1.148 857 Y CB -0.704 37.797 38.460 0.069 0.000 0.981 857 Y HN 0.210 nan 8.280 nan 0.000 0.507 858 Q N -0.139 119.667 119.800 0.009 0.000 2.084 858 Q HA -0.179 3.878 4.340 -0.471 0.000 0.202 858 Q C 2.319 178.227 176.000 -0.154 0.000 0.978 858 Q CA 1.961 57.721 55.803 -0.070 0.000 0.844 858 Q CB -0.261 28.509 28.738 0.054 0.000 0.898 858 Q HN 0.512 nan 8.270 nan 0.000 0.426 859 L N 0.461 121.589 121.223 -0.158 0.000 2.093 859 L HA -0.133 3.924 4.340 -0.471 0.000 0.208 859 L C 2.712 179.399 176.870 -0.304 0.000 1.085 859 L CA 1.584 56.322 54.840 -0.171 0.000 0.755 859 L CB -1.018 40.964 42.059 -0.128 0.000 0.904 859 L HN 0.420 nan 8.230 nan 0.000 0.435 860 T N -3.343 110.877 114.554 -0.556 0.000 2.867 860 T HA -0.111 3.956 4.350 -0.471 0.000 0.268 860 T C 1.935 176.529 174.700 -0.176 0.000 1.057 860 T CA 0.504 62.211 62.100 -0.654 0.000 1.136 860 T CB -0.092 68.070 68.868 -1.177 0.000 0.874 860 T HN 0.080 nan 8.240 nan 0.000 0.466 861 K N 0.814 121.067 120.400 -0.244 0.000 2.057 861 K HA 0.098 4.136 4.320 -0.471 0.000 0.206 861 K C 2.247 178.802 176.600 -0.075 0.000 1.050 861 K CA 0.784 56.941 56.287 -0.218 0.000 0.935 861 K CB -0.828 31.396 32.500 -0.460 0.000 0.715 861 K HN 0.326 nan 8.250 nan 0.000 0.439 862 L N 1.496 122.668 121.223 -0.084 0.000 2.017 862 L HA -0.128 3.929 4.340 -0.471 0.000 0.208 862 L C 2.161 179.048 176.870 0.028 0.000 1.073 862 L CA 1.406 56.235 54.840 -0.019 0.000 0.745 862 L CB -0.564 41.485 42.059 -0.017 0.000 0.894 862 L HN 0.074 nan 8.230 nan 0.000 0.432 863 L N -0.640 120.583 121.223 0.001 0.000 2.012 863 L HA -0.255 3.802 4.340 -0.471 0.000 0.210 863 L C 2.279 179.182 176.870 0.055 0.000 1.073 863 L CA 1.524 56.358 54.840 -0.010 0.000 0.748 863 L CB -0.801 41.276 42.059 0.030 0.000 0.891 863 L HN 0.300 nan 8.230 nan 0.000 0.431 864 D N -0.550 119.941 120.400 0.151 0.000 2.149 864 D HA -0.174 4.184 4.640 -0.471 0.000 0.198 864 D C 2.357 178.779 176.300 0.203 0.000 0.990 864 D CA 1.655 55.797 54.000 0.237 0.000 0.839 864 D CB -0.165 40.865 40.800 0.383 0.000 0.948 864 D HN 0.339 nan 8.370 nan 0.000 0.460 865 S N -0.214 115.566 115.700 0.132 0.000 2.469 865 S HA -0.098 4.089 4.470 -0.471 0.000 0.238 865 S C 2.033 176.693 174.600 0.099 0.000 0.998 865 S CA 0.611 58.879 58.200 0.113 0.000 0.957 865 S CB -0.336 62.916 63.200 0.086 0.000 0.764 865 S HN 0.080 nan 8.310 nan 0.000 0.514 866 V N 1.500 121.461 119.914 0.078 0.000 2.453 866 V HA -0.096 3.742 4.120 -0.471 0.000 0.247 866 V C 2.935 179.042 176.094 0.022 0.000 1.048 866 V CA 1.503 63.838 62.300 0.059 0.000 1.049 866 V CB -0.708 31.132 31.823 0.029 0.000 0.672 866 V HN 0.450 nan 8.190 nan 0.000 0.457 867 Q N -0.232 119.577 119.800 0.014 0.000 2.061 867 Q HA -0.171 3.886 4.340 -0.471 0.000 0.204 867 Q C 0.303 176.341 176.000 0.063 0.000 0.984 867 Q CA 2.079 57.878 55.803 -0.006 0.000 0.846 867 Q CB -1.984 26.678 28.738 -0.127 0.000 0.902 867 Q HN 0.513 nan 8.270 nan 0.000 0.421 868 P HA -0.069 nan 4.420 nan 0.000 0.218 868 P C 1.405 178.731 177.300 0.044 0.000 1.149 868 P CA 0.964 64.123 63.100 0.097 0.000 0.817 868 P CB -0.113 31.645 31.700 0.097 0.000 0.785 869 I N -0.661 119.924 120.570 0.026 0.000 2.202 869 I HA -0.211 3.676 4.170 -0.471 0.000 0.242 869 I C 2.317 178.397 176.117 -0.063 0.000 1.091 869 I CA 1.392 62.689 61.300 -0.004 0.000 1.368 869 I CB -0.898 37.106 38.000 0.007 0.000 1.058 869 I HN -0.092 nan 8.210 nan 0.000 0.410 870 A N 0.840 123.595 122.820 -0.109 0.000 1.933 870 A HA -0.244 3.793 4.320 -0.471 0.000 0.218 870 A C 2.461 179.841 177.584 -0.340 0.000 1.175 870 A CA 1.694 53.553 52.037 -0.297 0.000 0.628 870 A CB -0.667 18.154 19.000 -0.298 0.000 0.814 870 A HN 0.343 nan 8.150 nan 0.000 0.444 871 R N -0.159 120.300 120.500 -0.069 0.000 2.081 871 R HA -0.147 3.910 4.340 -0.471 0.000 0.235 871 R C 1.974 178.324 176.300 0.083 0.000 1.131 871 R CA 1.688 57.840 56.100 0.086 0.000 0.960 871 R CB -0.257 30.107 30.300 0.107 0.000 0.856 871 R HN 0.685 nan 8.270 nan 0.000 0.436 872 E N 0.265 120.493 120.200 0.047 0.000 2.110 872 E HA -0.186 3.881 4.350 -0.471 0.000 0.193 872 E C 2.045 178.717 176.600 0.120 0.000 0.988 872 E CA 1.100 57.552 56.400 0.087 0.000 0.804 872 E CB -0.013 29.723 29.700 0.059 0.000 0.745 872 E HN 0.385 nan 8.360 nan 0.000 0.458 873 L N -0.217 121.020 121.223 0.023 0.000 2.109 873 L HA -0.137 3.920 4.340 -0.471 0.000 0.207 873 L C 2.206 179.180 176.870 0.173 0.000 1.086 873 L CA 1.046 55.915 54.840 0.049 0.000 0.760 873 L CB -0.372 41.627 42.059 -0.101 0.000 0.910 873 L HN 0.210 nan 8.230 nan 0.000 0.437 874 H N -0.727 118.411 119.070 0.114 0.000 2.353 874 H HA -0.180 4.094 4.556 -0.470 0.000 0.300 874 H C 2.363 177.825 175.328 0.224 0.000 1.090 874 H CA 1.277 57.408 56.048 0.139 0.000 1.327 874 H CB 0.198 29.989 29.762 0.049 0.000 1.383 874 H HN 0.367 nan 8.280 nan 0.000 0.508 875 Q N -0.257 119.741 119.800 0.330 0.000 2.084 875 Q HA -0.166 3.892 4.340 -0.471 0.000 0.202 875 Q C 1.983 178.200 176.000 0.360 0.000 0.978 875 Q CA 1.365 57.346 55.803 0.297 0.000 0.844 875 Q CB -0.116 28.753 28.738 0.217 0.000 0.898 875 Q HN 0.412 nan 8.270 nan 0.000 0.426 876 F N 0.782 120.862 119.950 0.216 0.000 2.102 876 F HA -0.223 4.023 4.527 -0.468 0.000 0.298 876 F C 2.555 178.509 175.800 0.257 0.000 1.105 876 F CA 1.772 59.898 58.000 0.210 0.000 1.239 876 F CB -0.365 38.736 39.000 0.170 0.000 0.991 876 F HN -0.054 nan 8.300 nan 0.000 0.474 877 T N -0.353 114.512 114.554 0.518 0.000 2.904 877 T HA -0.201 3.866 4.350 -0.471 0.000 0.267 877 T C 1.824 176.714 174.700 0.317 0.000 1.059 877 T CA 1.412 63.798 62.100 0.477 0.000 1.137 877 T CB -0.699 68.507 68.868 0.564 0.000 0.879 877 T HN 0.343 nan 8.240 nan 0.000 0.467 878 F N 2.210 122.266 119.950 0.177 0.000 2.075 878 F HA -0.075 4.169 4.527 -0.472 0.000 0.297 878 F C 1.983 177.784 175.800 0.003 0.000 1.113 878 F CA 1.836 59.880 58.000 0.075 0.000 1.218 878 F CB -0.495 38.556 39.000 0.083 0.000 0.984 878 F HN 0.127 nan 8.300 nan 0.000 0.472 879 D N 0.505 120.896 120.400 -0.015 0.000 2.117 879 D HA -0.178 4.180 4.640 -0.471 0.000 0.197 879 D C 2.264 178.437 176.300 -0.213 0.000 0.987 879 D CA 1.360 55.261 54.000 -0.165 0.000 0.829 879 D CB -0.666 40.102 40.800 -0.053 0.000 0.961 879 D HN 0.324 nan 8.370 nan 0.000 0.460 880 L N 0.683 121.811 121.223 -0.159 0.000 2.046 880 L HA -0.100 3.958 4.340 -0.471 0.000 0.208 880 L C 2.127 178.981 176.870 -0.028 0.000 1.077 880 L CA 1.204 56.029 54.840 -0.025 0.000 0.747 880 L CB -0.754 41.379 42.059 0.124 0.000 0.896 880 L HN 0.008 nan 8.230 nan 0.000 0.432 881 L N -0.632 120.413 121.223 -0.298 0.000 2.012 881 L HA -0.198 3.859 4.340 -0.471 0.000 0.210 881 L C 2.344 178.959 176.870 -0.426 0.000 1.073 881 L CA 1.768 56.153 54.840 -0.758 0.000 0.748 881 L CB -0.686 40.842 42.059 -0.885 0.000 0.891 881 L HN 0.226 nan 8.230 nan 0.000 0.431 882 I N 0.550 120.860 120.570 -0.433 0.000 2.335 882 I HA -0.265 3.623 4.170 -0.471 0.000 0.251 882 I C 2.093 178.167 176.117 -0.073 0.000 1.129 882 I CA 1.844 62.952 61.300 -0.320 0.000 1.402 882 I CB -1.278 36.462 38.000 -0.434 0.000 1.069 882 I HN 0.578 nan 8.210 nan 0.000 0.424 883 K N 0.388 120.766 120.400 -0.036 0.000 2.399 883 K HA 0.158 4.195 4.320 -0.471 0.000 0.204 883 K C 1.625 178.290 176.600 0.109 0.000 1.023 883 K CA 0.475 56.793 56.287 0.053 0.000 1.127 883 K CB 0.063 32.548 32.500 -0.024 0.000 0.856 883 K HN 0.132 nan 8.250 nan 0.000 0.514 884 S N 2.188 117.987 115.700 0.165 0.000 2.380 884 S HA -0.288 3.899 4.470 -0.471 0.000 0.229 884 S C 2.072 176.803 174.600 0.218 0.000 1.043 884 S CA 1.521 59.854 58.200 0.222 0.000 1.038 884 S CB -1.021 62.321 63.200 0.237 0.000 0.872 884 S HN 0.703 nan 8.310 nan 0.000 0.456 885 H N 0.184 119.270 119.070 0.026 0.000 2.491 885 H HA 0.181 4.455 4.556 -0.471 0.000 0.290 885 H C 1.717 177.062 175.328 0.027 0.000 1.050 885 H CA 1.315 57.377 56.048 0.024 0.000 1.309 885 H CB -0.613 29.151 29.762 0.002 0.000 1.392 885 H HN 0.537 nan 8.280 nan 0.000 0.554 886 M N 0.651 119.997 119.600 -0.422 0.000 2.495 886 M HA 0.184 4.381 4.480 -0.471 0.000 0.237 886 M C 0.891 177.137 176.300 -0.089 0.000 1.131 886 M CA 0.076 55.185 55.300 -0.318 0.000 1.032 886 M CB 0.457 32.808 32.600 -0.416 0.000 1.513 886 M HN 0.116 nan 8.290 nan 0.000 0.488 887 V N -0.636 119.280 119.914 0.004 0.000 3.199 887 V HA 0.258 4.096 4.120 -0.471 0.000 0.331 887 V C 0.259 176.417 176.094 0.107 0.000 1.446 887 V CA 0.303 62.666 62.300 0.105 0.000 1.120 887 V CB -0.324 31.639 31.823 0.233 0.000 1.051 887 V HN 0.492 nan 8.190 nan 0.000 0.495 888 S N -0.075 115.663 115.700 0.064 0.000 3.614 888 S HA -0.142 4.045 4.470 -0.471 0.000 0.360 888 S C 0.077 174.688 174.600 0.018 0.000 1.023 888 S CA 0.908 59.137 58.200 0.047 0.000 1.114 888 S CB -1.398 61.825 63.200 0.039 0.000 0.907 888 S HN 0.521 nan 8.310 nan 0.000 0.470 889 V N 2.018 121.953 119.914 0.035 0.000 2.370 889 V HA 0.320 4.157 4.120 -0.471 0.000 0.283 889 V C 0.208 176.329 176.094 0.045 0.000 1.023 889 V CA -0.830 61.447 62.300 -0.038 0.000 0.857 889 V CB 1.690 33.466 31.823 -0.078 0.000 0.985 889 V HN 0.314 nan 8.190 nan 0.000 0.443 890 D N 4.376 124.746 120.400 -0.051 0.000 2.225 890 D HA 0.400 4.757 4.640 -0.471 0.000 0.248 890 D C -0.769 175.473 176.300 -0.096 0.000 1.096 890 D CA 0.138 54.141 54.000 0.005 0.000 0.863 890 D CB 1.642 42.431 40.800 -0.018 0.000 1.156 890 D HN 0.257 nan 8.370 nan 0.000 0.450 891 F N 2.992 122.932 119.950 -0.016 0.000 2.449 891 F HA 0.274 4.518 4.527 -0.472 0.000 0.342 891 F C -1.508 174.281 175.800 -0.019 0.000 1.127 891 F CA -1.793 56.199 58.000 -0.014 0.000 0.975 891 F CB 1.508 40.503 39.000 -0.008 0.000 1.146 891 F HN 0.058 nan 8.300 nan 0.000 0.444 892 P HA 0.199 nan 4.420 nan 0.000 0.272 892 P C 0.568 177.905 177.300 0.061 0.000 1.240 892 P CA 0.198 63.329 63.100 0.052 0.000 0.791 892 P CB 0.575 32.278 31.700 0.006 0.000 0.978 893 E N 0.732 120.948 120.200 0.027 0.000 2.055 893 E HA -0.289 3.779 4.350 -0.471 0.000 0.209 893 E C 1.800 178.397 176.600 -0.004 0.000 1.036 893 E CA 2.619 59.026 56.400 0.011 0.000 0.849 893 E CB -1.259 28.440 29.700 -0.002 0.000 0.767 893 E HN 0.465 nan 8.360 nan 0.000 0.461 894 M N -0.416 119.168 119.600 -0.027 0.000 2.159 894 M HA -0.027 4.171 4.480 -0.471 0.000 0.263 894 M C 2.314 178.561 176.300 -0.089 0.000 1.063 894 M CA 1.559 56.820 55.300 -0.065 0.000 1.110 894 M CB -0.197 32.349 32.600 -0.091 0.000 1.374 894 M HN 0.374 nan 8.290 nan 0.000 0.411 895 M N -0.861 118.706 119.600 -0.054 0.000 2.067 895 M HA -0.110 4.088 4.480 -0.471 0.000 0.260 895 M C 2.307 178.647 176.300 0.068 0.000 1.069 895 M CA 1.922 57.211 55.300 -0.019 0.000 1.117 895 M CB -1.745 30.919 32.600 0.106 0.000 1.334 895 M HN 0.363 nan 8.290 nan 0.000 0.407 896 A N -0.115 122.760 122.820 0.091 0.000 1.908 896 A HA -0.227 3.810 4.320 -0.471 0.000 0.218 896 A C 2.143 179.719 177.584 -0.015 0.000 1.181 896 A CA 2.127 54.166 52.037 0.004 0.000 0.627 896 A CB -0.838 18.160 19.000 -0.002 0.000 0.818 896 A HN 0.634 nan 8.150 nan 0.000 0.445 897 E N -0.209 119.984 120.200 -0.011 0.000 2.028 897 E HA -0.163 3.904 4.350 -0.471 0.000 0.191 897 E C 1.939 178.543 176.600 0.006 0.000 0.988 897 E CA 1.339 57.733 56.400 -0.010 0.000 0.799 897 E CB -0.233 29.454 29.700 -0.022 0.000 0.755 897 E HN 0.647 nan 8.360 nan 0.000 0.447 898 I N 0.969 121.528 120.570 -0.018 0.000 2.286 898 I HA -0.260 3.627 4.170 -0.471 0.000 0.248 898 I C 2.365 178.566 176.117 0.141 0.000 1.115 898 I CA 0.917 62.226 61.300 0.015 0.000 1.392 898 I CB -0.157 37.753 38.000 -0.150 0.000 1.065 898 I HN 0.229 nan 8.210 nan 0.000 0.418 899 I N 0.307 120.969 120.570 0.154 0.000 2.546 899 I HA -0.203 3.685 4.170 -0.471 0.000 0.255 899 I C 2.504 178.751 176.117 0.216 0.000 1.163 899 I CA 1.373 62.823 61.300 0.250 0.000 1.457 899 I CB -0.234 37.909 38.000 0.237 0.000 1.092 899 I HN 0.293 nan 8.210 nan 0.000 0.434 900 S N -0.694 115.078 115.700 0.119 0.000 2.486 900 S HA 0.081 4.268 4.470 -0.471 0.000 0.220 900 S C 1.604 176.270 174.600 0.110 0.000 1.011 900 S CA 0.111 58.382 58.200 0.118 0.000 0.921 900 S CB 0.141 63.356 63.200 0.025 0.000 0.785 900 S HN 0.190 nan 8.310 nan 0.000 0.517 901 V N 0.784 120.753 119.914 0.091 0.000 2.908 901 V HA 0.147 3.985 4.120 -0.471 0.000 0.240 901 V C 2.539 178.692 176.094 0.098 0.000 1.117 901 V CA 0.613 62.959 62.300 0.076 0.000 1.133 901 V CB -0.090 31.763 31.823 0.051 0.000 0.857 901 V HN 0.333 nan 8.190 nan 0.000 0.478 902 Q N -0.257 119.624 119.800 0.134 0.000 2.287 902 Q HA 0.088 4.146 4.340 -0.471 0.000 0.201 902 Q C 2.362 178.458 176.000 0.161 0.000 0.946 902 Q CA 0.981 56.907 55.803 0.204 0.000 0.868 902 Q CB -0.298 28.588 28.738 0.245 0.000 0.967 902 Q HN 0.458 nan 8.270 nan 0.000 0.516 903 V N 2.359 122.361 119.914 0.145 0.000 2.324 903 V HA -0.207 3.631 4.120 -0.471 0.000 0.250 903 V C -0.770 175.255 176.094 -0.116 0.000 1.060 903 V CA 2.101 64.397 62.300 -0.007 0.000 1.042 903 V CB -1.652 30.249 31.823 0.130 0.000 0.650 903 V HN 0.207 nan 8.190 nan 0.000 0.450 904 P HA -0.127 nan 4.420 nan 0.000 0.220 904 P C 1.518 178.724 177.300 -0.156 0.000 1.148 904 P CA 1.234 64.210 63.100 -0.207 0.000 0.803 904 P CB -0.065 31.563 31.700 -0.120 0.000 0.782 905 K N -0.729 119.617 120.400 -0.090 0.000 2.097 905 K HA -0.087 3.951 4.320 -0.471 0.000 0.206 905 K C 1.967 178.468 176.600 -0.165 0.000 1.049 905 K CA 1.175 57.399 56.287 -0.104 0.000 0.933 905 K CB -0.504 31.957 32.500 -0.065 0.000 0.717 905 K HN 0.213 nan 8.250 nan 0.000 0.442 906 I N 0.939 121.394 120.570 -0.191 0.000 2.277 906 I HA -0.231 3.656 4.170 -0.471 0.000 0.243 906 I C 2.121 178.144 176.117 -0.157 0.000 1.094 906 I CA 1.029 62.206 61.300 -0.206 0.000 1.393 906 I CB -0.213 37.625 38.000 -0.269 0.000 1.078 906 I HN 0.071 nan 8.210 nan 0.000 0.417 907 L N 0.527 121.641 121.223 -0.182 0.000 2.191 907 L HA -0.155 3.903 4.340 -0.471 0.000 0.212 907 L C 2.435 179.220 176.870 -0.141 0.000 1.103 907 L CA 1.442 56.185 54.840 -0.162 0.000 0.769 907 L CB -0.608 41.291 42.059 -0.266 0.000 0.908 907 L HN 0.366 nan 8.230 nan 0.000 0.438 908 S N -0.913 114.699 115.700 -0.147 0.000 2.593 908 S HA 0.180 4.367 4.470 -0.471 0.000 0.217 908 S C 1.499 176.048 174.600 -0.085 0.000 0.966 908 S CA 0.293 58.427 58.200 -0.110 0.000 0.914 908 S CB 0.384 63.520 63.200 -0.106 0.000 0.776 908 S HN 0.532 nan 8.310 nan 0.000 0.523 909 G N 1.584 110.330 108.800 -0.090 0.000 2.162 909 G HA2 -0.304 3.373 3.960 -0.471 0.000 0.260 909 G HA3 -0.304 3.373 3.960 -0.471 0.000 0.260 909 G C 0.723 175.569 174.900 -0.090 0.000 0.976 909 G CA 0.570 45.625 45.100 -0.076 0.000 0.655 909 G HN 0.572 nan 8.290 nan 0.000 0.533 910 K N -0.938 119.395 120.400 -0.111 0.000 2.243 910 K HA 0.340 4.377 4.320 -0.471 0.000 0.201 910 K C 0.721 177.217 176.600 -0.173 0.000 1.051 910 K CA 0.953 57.169 56.287 -0.118 0.000 0.970 910 K CB 0.637 33.075 32.500 -0.103 0.000 0.755 910 K HN 0.300 nan 8.250 nan 0.000 0.465 911 V N 1.993 121.770 119.914 -0.228 0.000 2.487 911 V HA 0.269 4.107 4.120 -0.471 0.000 0.298 911 V C -0.744 175.207 176.094 -0.239 0.000 1.028 911 V CA -0.860 61.235 62.300 -0.342 0.000 0.860 911 V CB 1.748 33.193 31.823 -0.630 0.000 0.991 911 V HN 0.071 nan 8.190 nan 0.000 0.427 912 K N 5.553 125.836 120.400 -0.196 0.000 2.435 912 K HA 0.583 4.620 4.320 -0.471 0.000 0.251 912 K C -2.856 173.671 176.600 -0.122 0.000 0.954 912 K CA -1.844 54.374 56.287 -0.116 0.000 0.820 912 K CB 2.942 35.408 32.500 -0.056 0.000 1.292 912 K HN 0.365 nan 8.250 nan 0.000 0.436 913 P HA 0.162 nan 4.420 nan 0.000 0.274 913 P C -0.594 176.541 177.300 -0.274 0.000 1.231 913 P CA -0.090 62.859 63.100 -0.252 0.000 0.790 913 P CB 0.680 32.123 31.700 -0.428 0.000 0.951 914 I N 2.633 123.032 120.570 -0.285 0.000 2.297 914 I HA 0.224 4.112 4.170 -0.471 0.000 0.291 914 I C 0.156 176.056 176.117 -0.362 0.000 1.033 914 I CA -0.653 60.514 61.300 -0.222 0.000 1.253 914 I CB 0.038 37.950 38.000 -0.147 0.000 1.396 914 I HN 0.279 nan 8.210 nan 0.000 0.476 915 Y N 4.778 124.998 120.300 -0.133 0.000 2.352 915 Y HA 0.253 4.519 4.550 -0.473 0.000 0.326 915 Y C 0.657 176.439 175.900 -0.196 0.000 1.166 915 Y CA -0.254 57.783 58.100 -0.105 0.000 1.182 915 Y CB 1.150 39.606 38.460 -0.007 0.000 1.216 915 Y HN 0.408 nan 8.280 nan 0.000 0.474 916 F N -0.518 119.485 119.950 0.088 0.000 2.179 916 F HA -0.031 4.214 4.527 -0.470 0.000 0.292 916 F C 1.033 176.680 175.800 -0.255 0.000 1.089 916 F CA 0.909 58.827 58.000 -0.137 0.000 1.295 916 F CB 0.073 38.894 39.000 -0.299 0.000 1.041 916 F HN 0.422 nan 8.300 nan 0.000 0.487 917 H N -0.464 118.771 119.070 0.275 0.000 2.499 917 H HA 0.272 4.548 4.556 -0.466 0.000 0.340 917 H C 0.138 175.513 175.328 0.078 0.000 1.148 917 H CA -0.447 55.693 56.048 0.154 0.000 1.215 917 H CB 1.062 30.882 29.762 0.096 0.000 1.529 917 H HN -0.081 nan 8.280 nan 0.000 0.510 918 T N 1.466 116.111 114.554 0.152 0.000 2.853 918 T HA 0.074 4.141 4.350 -0.471 0.000 0.298 918 T C 0.572 175.258 174.700 -0.024 0.000 0.978 918 T CA -0.939 61.186 62.100 0.041 0.000 1.152 918 T CB 0.770 69.665 68.868 0.045 0.000 0.914 918 T HN 0.366 nan 8.240 nan 0.000 0.539 919 Q N 0.000 119.703 119.800 -0.162 0.000 2.315 919 Q HA 0.000 4.057 4.340 -0.471 0.000 0.214 919 Q CA 0.000 55.676 55.803 -0.211 0.000 1.022 919 Q CB 0.000 28.471 28.738 -0.446 0.000 1.108 919 Q HN 0.000 nan 8.270 nan 0.000 0.481