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 1t74_1_A DATA FIRST_RESID 670 DATA SEQUENCE QPIFLNVLEA IEPGVVCAGH DNNQPDSFAA LLSSLNELGE RQLVHVVKWA DATA SEQUENCE KALPGFRNLH VDDQMAVIQY SWMGLMVFAM GWRSFTNVNS RMLYFAPDLV DATA SEQUENCE FNEYRMHKSR MYSQCVRMRH LSQEFGWLQI TPQEFLCMKA LLLFSIIPVD DATA SEQUENCE GLKNQKFFDE LRMNYIKELD RIIACKRKNP TSCSRRFYQL TKLLDSVQPI DATA SEQUENCE ARELHQFTFD LLIKSHMVSV DFPEMMAEII SVQVPKILSG KVKPIYFHT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 670 Q HA 0.000 nan 4.340 nan 0.000 0.214 670 Q C 0.000 176.021 176.000 0.035 0.000 1.003 670 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 670 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 671 P HA 0.105 nan 4.420 nan 0.000 0.249 671 P C 0.701 178.041 177.300 0.067 0.000 1.737 671 P CA -0.242 62.895 63.100 0.062 0.000 1.128 671 P CB 0.100 31.837 31.700 0.061 0.000 1.942 672 I N 0.998 121.611 120.570 0.072 0.000 2.127 672 I HA -0.264 3.905 4.170 -0.001 0.000 0.241 672 I C 2.041 178.214 176.117 0.093 0.000 1.075 672 I CA 1.310 62.652 61.300 0.070 0.000 1.334 672 I CB -1.410 36.630 38.000 0.067 0.000 1.040 672 I HN 0.131 nan 8.210 nan 0.000 0.405 673 F N 1.551 121.484 119.950 -0.028 0.000 2.065 673 F HA -0.266 4.261 4.527 -0.001 0.000 0.298 673 F C 2.291 178.081 175.800 -0.016 0.000 1.112 673 F CA 1.673 59.646 58.000 -0.045 0.000 1.212 673 F CB -0.494 38.452 39.000 -0.090 0.000 0.975 673 F HN -0.046 nan 8.300 nan 0.000 0.476 674 L N 0.659 121.853 121.223 -0.048 0.000 2.083 674 L HA -0.226 4.113 4.340 -0.001 0.000 0.209 674 L C 2.225 179.028 176.870 -0.112 0.000 1.083 674 L CA 1.445 56.211 54.840 -0.125 0.000 0.752 674 L CB -1.474 40.592 42.059 0.013 0.000 0.899 674 L HN 0.134 nan 8.230 nan 0.000 0.433 675 N N -0.456 118.214 118.700 -0.050 0.000 2.061 675 N HA -0.169 4.570 4.740 -0.001 0.000 0.193 675 N C 1.940 177.415 175.510 -0.058 0.000 1.030 675 N CA 1.612 54.643 53.050 -0.032 0.000 0.856 675 N CB -0.507 37.977 38.487 -0.005 0.000 1.023 675 N HN 0.160 nan 8.380 nan 0.000 0.424 676 V N 1.703 121.560 119.914 -0.095 0.000 2.295 676 V HA -0.171 3.948 4.120 -0.001 0.000 0.246 676 V C 2.444 178.460 176.094 -0.130 0.000 1.049 676 V CA 1.206 63.444 62.300 -0.103 0.000 1.024 676 V CB -0.605 31.153 31.823 -0.108 0.000 0.648 676 V HN 0.252 nan 8.190 nan 0.000 0.447 677 L N -0.239 120.836 121.223 -0.247 0.000 2.042 677 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 677 L C 2.613 179.463 176.870 -0.033 0.000 1.076 677 L CA 1.869 56.607 54.840 -0.169 0.000 0.749 677 L CB -0.709 41.167 42.059 -0.304 0.000 0.893 677 L HN 0.417 nan 8.230 nan 0.000 0.432 678 E N 0.124 120.296 120.200 -0.047 0.000 2.106 678 E HA -0.160 4.189 4.350 -0.001 0.000 0.192 678 E C 2.296 178.908 176.600 0.020 0.000 0.984 678 E CA 1.041 57.440 56.400 -0.002 0.000 0.806 678 E CB -0.127 29.570 29.700 -0.005 0.000 0.750 678 E HN 0.481 nan 8.360 nan 0.000 0.458 679 A N 1.605 124.431 122.820 0.010 0.000 1.930 679 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 679 A C 2.220 179.835 177.584 0.051 0.000 1.175 679 A CA 1.103 53.154 52.037 0.024 0.000 0.627 679 A CB -0.649 18.358 19.000 0.011 0.000 0.815 679 A HN 0.396 nan 8.150 nan 0.000 0.443 680 I N -2.876 117.737 120.570 0.073 0.000 3.793 680 I HA 0.210 4.380 4.170 -0.001 0.000 0.315 680 I C 0.531 176.801 176.117 0.256 0.000 1.275 680 I CA -0.083 61.302 61.300 0.141 0.000 1.214 680 I CB -0.204 37.855 38.000 0.099 0.000 1.018 680 I HN 0.070 nan 8.210 nan 0.000 0.439 681 E N 3.969 124.280 120.200 0.184 0.000 2.493 681 E HA 0.151 4.500 4.350 -0.001 0.000 0.255 681 E C -2.117 174.520 176.600 0.062 0.000 0.999 681 E CA -1.494 54.977 56.400 0.119 0.000 0.934 681 E CB 0.136 29.872 29.700 0.060 0.000 0.940 681 E HN 0.253 nan 8.360 nan 0.000 0.473 682 P HA 0.142 nan 4.420 nan 0.000 0.266 682 P C -0.054 177.195 177.300 -0.086 0.000 1.195 682 P CA 0.010 63.083 63.100 -0.046 0.000 0.768 682 P CB 1.070 32.694 31.700 -0.126 0.000 0.838 683 G N 1.042 109.775 108.800 -0.111 0.000 2.509 683 G HA2 0.329 4.288 3.960 -0.001 0.000 0.269 683 G HA3 0.329 4.288 3.960 -0.001 0.000 0.269 683 G C -0.526 174.292 174.900 -0.136 0.000 1.416 683 G CA -0.590 44.457 45.100 -0.089 0.000 1.052 683 G HN 0.391 nan 8.290 nan 0.000 0.542 684 V N -0.351 119.517 119.914 -0.076 0.000 2.655 684 V HA 0.302 4.421 4.120 -0.001 0.000 0.300 684 V C 0.055 176.102 176.094 -0.078 0.000 1.044 684 V CA -0.076 62.195 62.300 -0.047 0.000 1.095 684 V CB 1.079 32.904 31.823 0.004 0.000 0.952 684 V HN 0.355 nan 8.190 nan 0.000 0.485 685 V N 4.238 124.120 119.914 -0.054 0.000 2.483 685 V HA 0.343 4.462 4.120 -0.001 0.000 0.297 685 V C -0.096 176.010 176.094 0.020 0.000 1.027 685 V CA -0.588 61.694 62.300 -0.030 0.000 0.855 685 V CB 1.637 33.427 31.823 -0.055 0.000 0.995 685 V HN 0.988 nan 8.190 nan 0.000 0.424 686 C N 3.012 122.332 119.300 0.033 0.000 2.398 686 C HA 0.630 5.089 4.460 -0.001 0.000 0.364 686 C C 1.752 176.762 174.990 0.032 0.000 1.219 686 C CA 0.243 59.279 59.018 0.030 0.000 2.312 686 C CB 1.256 29.015 27.740 0.031 0.000 2.428 686 C HN 1.037 nan 8.230 nan 0.000 0.564 687 A N 1.223 124.060 122.820 0.029 0.000 2.081 687 A HA 0.425 4.744 4.320 -0.001 0.000 0.214 687 A C 1.732 179.340 177.584 0.040 0.000 1.158 687 A CA 1.106 53.158 52.037 0.026 0.000 0.724 687 A CB -0.764 18.244 19.000 0.013 0.000 0.826 687 A HN 2.108 nan 8.150 nan 0.000 0.463 688 G N -1.122 107.707 108.800 0.049 0.000 2.137 688 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.237 688 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.237 688 G C 0.065 174.995 174.900 0.050 0.000 1.002 688 G CA 0.472 45.595 45.100 0.037 0.000 0.702 688 G HN 1.019 nan 8.290 nan 0.000 0.515 689 H N 0.923 119.983 119.070 -0.017 0.000 2.764 689 H HA 0.445 5.000 4.556 -0.002 0.000 0.341 689 H C 0.084 175.405 175.328 -0.012 0.000 1.072 689 H CA 0.207 56.245 56.048 -0.017 0.000 1.444 689 H CB 0.954 30.712 29.762 -0.007 0.000 1.458 689 H HN 0.088 nan 8.280 nan 0.000 0.572 690 D N 3.900 123.926 120.400 -0.622 0.000 2.453 690 D HA -0.028 4.611 4.640 -0.001 0.000 0.223 690 D C 0.146 176.143 176.300 -0.505 0.000 1.183 690 D CA -0.019 53.732 54.000 -0.415 0.000 0.933 690 D CB -0.074 40.550 40.800 -0.293 0.000 1.038 690 D HN 0.621 nan 8.370 nan 0.000 0.513 691 N N 2.973 121.556 118.700 -0.195 0.000 2.609 691 N HA -0.083 4.657 4.740 -0.001 0.000 0.190 691 N C 0.809 176.304 175.510 -0.024 0.000 1.157 691 N CA 0.179 53.222 53.050 -0.010 0.000 0.918 691 N CB 0.309 38.844 38.487 0.081 0.000 0.978 691 N HN 0.455 nan 8.380 nan 0.000 0.448 692 N N 1.119 119.777 118.700 -0.069 0.000 2.333 692 N HA -0.053 4.686 4.740 -0.001 0.000 0.178 692 N C 0.438 175.927 175.510 -0.035 0.000 1.018 692 N CA 0.506 53.532 53.050 -0.041 0.000 0.882 692 N CB 0.234 38.695 38.487 -0.044 0.000 0.984 692 N HN 0.487 nan 8.380 nan 0.000 0.434 693 Q N 1.154 120.916 119.800 -0.063 0.000 2.317 693 Q HA 0.448 4.787 4.340 -0.001 0.000 0.229 693 Q C -2.489 173.518 176.000 0.012 0.000 0.984 693 Q CA -1.693 54.090 55.803 -0.034 0.000 0.911 693 Q CB -0.808 27.897 28.738 -0.055 0.000 1.217 693 Q HN -0.054 nan 8.270 nan 0.000 0.501 694 P HA -0.020 nan 4.420 nan 0.000 0.268 694 P C -0.856 176.507 177.300 0.104 0.000 1.208 694 P CA -0.026 63.118 63.100 0.074 0.000 0.777 694 P CB 0.367 32.108 31.700 0.069 0.000 0.875 695 D N 1.001 121.491 120.400 0.150 0.000 2.498 695 D HA 0.069 4.708 4.640 -0.001 0.000 0.229 695 D C 0.340 176.683 176.300 0.071 0.000 1.188 695 D CA 0.385 54.456 54.000 0.119 0.000 1.028 695 D CB -0.201 40.696 40.800 0.162 0.000 1.087 695 D HN 0.282 nan 8.370 nan 0.000 0.510 696 S N 0.288 116.029 115.700 0.068 0.000 2.687 696 S HA 0.261 4.730 4.470 -0.001 0.000 0.283 696 S C 1.034 175.683 174.600 0.082 0.000 1.170 696 S CA -0.849 57.397 58.200 0.076 0.000 1.008 696 S CB 1.379 64.624 63.200 0.076 0.000 1.026 696 S HN 0.260 nan 8.310 nan 0.000 0.541 697 F N 1.839 121.772 119.950 -0.028 0.000 2.102 697 F HA 0.027 4.553 4.527 -0.002 0.000 0.298 697 F C 2.418 178.219 175.800 0.001 0.000 1.105 697 F CA 1.721 59.710 58.000 -0.019 0.000 1.239 697 F CB -1.150 37.841 39.000 -0.015 0.000 0.991 697 F HN 0.756 nan 8.300 nan 0.000 0.474 698 A N 0.665 123.418 122.820 -0.111 0.000 1.883 698 A HA -0.124 4.196 4.320 -0.001 0.000 0.217 698 A C 2.465 179.939 177.584 -0.183 0.000 1.186 698 A CA 2.372 54.285 52.037 -0.207 0.000 0.624 698 A CB -1.676 17.304 19.000 -0.033 0.000 0.822 698 A HN 0.564 nan 8.150 nan 0.000 0.444 699 A N -0.544 122.235 122.820 -0.069 0.000 1.873 699 A HA 0.019 4.338 4.320 -0.001 0.000 0.215 699 A C 2.213 179.808 177.584 0.019 0.000 1.186 699 A CA 1.432 53.470 52.037 0.002 0.000 0.616 699 A CB -0.602 18.441 19.000 0.072 0.000 0.823 699 A HN 0.465 nan 8.150 nan 0.000 0.442 700 L N -0.584 120.616 121.223 -0.037 0.000 2.017 700 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 700 L C 2.490 179.278 176.870 -0.137 0.000 1.073 700 L CA 0.817 55.607 54.840 -0.083 0.000 0.745 700 L CB -0.439 41.568 42.059 -0.087 0.000 0.894 700 L HN 0.308 nan 8.230 nan 0.000 0.432 701 L N -0.841 120.219 121.223 -0.271 0.000 2.141 701 L HA -0.131 4.208 4.340 -0.001 0.000 0.209 701 L C 2.655 179.321 176.870 -0.339 0.000 1.094 701 L CA 1.429 56.063 54.840 -0.343 0.000 0.763 701 L CB -1.006 40.697 42.059 -0.592 0.000 0.908 701 L HN 0.242 nan 8.230 nan 0.000 0.437 702 S N -0.503 115.024 115.700 -0.287 0.000 2.383 702 S HA -0.124 4.345 4.470 -0.001 0.000 0.227 702 S C 2.177 176.676 174.600 -0.168 0.000 1.026 702 S CA 1.319 59.375 58.200 -0.241 0.000 0.981 702 S CB 0.058 63.164 63.200 -0.155 0.000 0.818 702 S HN 0.386 nan 8.310 nan 0.000 0.472 703 S N 1.465 117.110 115.700 -0.092 0.000 2.387 703 S HA 0.137 4.606 4.470 -0.001 0.000 0.226 703 S C 1.751 176.276 174.600 -0.125 0.000 1.026 703 S CA 0.611 58.789 58.200 -0.037 0.000 0.972 703 S CB -0.288 62.980 63.200 0.113 0.000 0.814 703 S HN 0.356 nan 8.310 nan 0.000 0.477 704 L N 1.638 122.738 121.223 -0.205 0.000 2.141 704 L HA -0.116 4.223 4.340 -0.001 0.000 0.209 704 L C 2.100 178.851 176.870 -0.198 0.000 1.094 704 L CA 0.798 55.475 54.840 -0.272 0.000 0.763 704 L CB -0.551 41.288 42.059 -0.367 0.000 0.908 704 L HN 0.268 nan 8.230 nan 0.000 0.437 705 N N -0.129 118.430 118.700 -0.236 0.000 2.142 705 N HA -0.207 4.532 4.740 -0.001 0.000 0.186 705 N C 1.802 177.227 175.510 -0.141 0.000 1.023 705 N CA 1.108 54.015 53.050 -0.239 0.000 0.852 705 N CB -0.143 38.063 38.487 -0.468 0.000 0.998 705 N HN 0.252 nan 8.380 nan 0.000 0.424 706 E N 1.067 121.194 120.200 -0.122 0.000 2.077 706 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 706 E C 1.864 178.436 176.600 -0.046 0.000 0.989 706 E CA 0.526 56.884 56.400 -0.069 0.000 0.800 706 E CB -0.459 29.212 29.700 -0.049 0.000 0.746 706 E HN 0.201 nan 8.360 nan 0.000 0.452 707 L N 0.082 121.274 121.223 -0.051 0.000 2.042 707 L HA 0.002 4.341 4.340 -0.001 0.000 0.210 707 L C 2.196 179.063 176.870 -0.004 0.000 1.076 707 L CA 2.494 57.322 54.840 -0.020 0.000 0.749 707 L CB -1.151 40.885 42.059 -0.038 0.000 0.893 707 L HN 0.248 nan 8.230 nan 0.000 0.432 708 G N -1.202 107.585 108.800 -0.022 0.000 2.446 708 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.217 708 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.217 708 G C 1.476 176.329 174.900 -0.077 0.000 1.168 708 G CA 0.919 46.009 45.100 -0.016 0.000 0.771 708 G HN 0.490 nan 8.290 nan 0.000 0.551 709 E N 0.564 120.714 120.200 -0.082 0.000 2.058 709 E HA -0.120 4.229 4.350 -0.001 0.000 0.194 709 E C 2.634 179.203 176.600 -0.050 0.000 0.997 709 E CA 1.200 57.548 56.400 -0.087 0.000 0.801 709 E CB -0.175 29.489 29.700 -0.060 0.000 0.746 709 E HN 0.456 nan 8.360 nan 0.000 0.450 710 R N -0.232 120.262 120.500 -0.009 0.000 2.075 710 R HA -0.088 4.251 4.340 -0.001 0.000 0.232 710 R C 2.613 178.980 176.300 0.112 0.000 1.126 710 R CA 1.635 57.759 56.100 0.040 0.000 0.963 710 R CB -0.278 30.061 30.300 0.065 0.000 0.858 710 R HN 0.345 nan 8.270 nan 0.000 0.435 711 Q N 0.377 120.238 119.800 0.103 0.000 2.224 711 Q HA -0.122 4.217 4.340 -0.001 0.000 0.203 711 Q C 2.079 178.138 176.000 0.097 0.000 0.970 711 Q CA 0.724 56.613 55.803 0.144 0.000 0.865 711 Q CB -0.062 28.736 28.738 0.100 0.000 0.922 711 Q HN 0.161 nan 8.270 nan 0.000 0.445 712 L N 0.281 121.504 121.223 0.000 0.000 2.042 712 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 712 L C 2.138 178.993 176.870 -0.024 0.000 1.076 712 L CA 1.412 56.217 54.840 -0.059 0.000 0.749 712 L CB -0.518 41.431 42.059 -0.184 0.000 0.893 712 L HN -0.010 nan 8.230 nan 0.000 0.432 713 V N -0.660 119.225 119.914 -0.048 0.000 2.287 713 V HA -0.343 3.776 4.120 -0.001 0.000 0.248 713 V C 2.546 178.576 176.094 -0.107 0.000 1.053 713 V CA 1.992 64.227 62.300 -0.108 0.000 1.027 713 V CB -0.908 30.798 31.823 -0.195 0.000 0.646 713 V HN 0.554 nan 8.190 nan 0.000 0.447 714 H N -0.803 118.281 119.070 0.024 0.000 2.389 714 H HA -0.041 4.514 4.556 -0.001 0.000 0.299 714 H C 2.386 177.767 175.328 0.088 0.000 1.081 714 H CA 1.700 57.776 56.048 0.046 0.000 1.345 714 H CB -0.115 29.660 29.762 0.021 0.000 1.393 714 H HN 0.320 nan 8.280 nan 0.000 0.520 715 V N 0.566 120.589 119.914 0.181 0.000 2.358 715 V HA -0.184 3.935 4.120 -0.001 0.000 0.246 715 V C 2.746 178.974 176.094 0.223 0.000 1.047 715 V CA 1.055 63.475 62.300 0.200 0.000 1.035 715 V CB -0.529 31.382 31.823 0.146 0.000 0.658 715 V HN 0.160 nan 8.190 nan 0.000 0.452 716 V N -0.188 119.792 119.914 0.110 0.000 2.295 716 V HA -0.281 3.838 4.120 -0.001 0.000 0.246 716 V C 2.431 178.550 176.094 0.041 0.000 1.049 716 V CA 2.129 64.463 62.300 0.057 0.000 1.024 716 V CB -0.637 31.203 31.823 0.028 0.000 0.648 716 V HN 0.540 nan 8.190 nan 0.000 0.447 717 K N -1.325 119.115 120.400 0.067 0.000 2.097 717 K HA -0.236 4.084 4.320 -0.001 0.000 0.205 717 K C 1.921 178.574 176.600 0.087 0.000 1.050 717 K CA 1.889 58.213 56.287 0.062 0.000 0.938 717 K CB -0.316 32.220 32.500 0.060 0.000 0.718 717 K HN 0.641 nan 8.250 nan 0.000 0.442 718 W N 1.729 123.001 121.300 -0.046 0.000 2.354 718 W HA -0.226 4.434 4.660 -0.001 0.000 0.315 718 W C 2.177 178.601 176.519 -0.158 0.000 1.206 718 W CA 2.130 59.435 57.345 -0.066 0.000 1.290 718 W CB -0.522 28.911 29.460 -0.045 0.000 1.152 718 W HN 0.051 nan 8.180 nan 0.000 0.489 719 A N 0.761 123.377 122.820 -0.340 0.000 1.883 719 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 719 A C 1.970 178.950 177.584 -1.006 0.000 1.186 719 A CA 2.239 53.686 52.037 -0.983 0.000 0.624 719 A CB -0.916 17.560 19.000 -0.873 0.000 0.822 719 A HN 0.412 nan 8.150 nan 0.000 0.444 720 K N -0.584 119.520 120.400 -0.493 0.000 2.280 720 K HA -0.027 4.292 4.320 -0.001 0.000 0.202 720 K C 1.697 178.275 176.600 -0.038 0.000 1.047 720 K CA 0.944 57.176 56.287 -0.091 0.000 0.942 720 K CB -0.210 32.318 32.500 0.046 0.000 0.739 720 K HN 0.466 nan 8.250 nan 0.000 0.457 721 A N 0.592 123.320 122.820 -0.153 0.000 2.275 721 A HA 0.161 4.480 4.320 -0.001 0.000 0.212 721 A C 0.539 178.046 177.584 -0.128 0.000 1.201 721 A CA -0.163 51.818 52.037 -0.094 0.000 0.843 721 A CB 0.015 18.971 19.000 -0.073 0.000 0.873 721 A HN 0.080 nan 8.150 nan 0.000 0.492 722 L N 0.859 121.947 121.223 -0.225 0.000 2.417 722 L HA 0.233 4.572 4.340 -0.001 0.000 0.268 722 L C -2.239 174.726 176.870 0.159 0.000 1.158 722 L CA -1.954 52.812 54.840 -0.124 0.000 0.819 722 L CB 0.589 42.483 42.059 -0.275 0.000 1.112 722 L HN 0.028 nan 8.230 nan 0.000 0.458 723 P HA 0.012 nan 4.420 nan 0.000 0.263 723 P C 0.691 178.217 177.300 0.376 0.000 1.195 723 P CA 0.844 64.117 63.100 0.289 0.000 0.762 723 P CB 0.655 32.546 31.700 0.318 0.000 0.799 724 G N 2.937 111.910 108.800 0.289 0.000 2.212 724 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.266 724 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.266 724 G C 0.908 176.050 174.900 0.403 0.000 0.978 724 G CA 0.305 45.607 45.100 0.336 0.000 0.632 724 G HN 0.502 nan 8.290 nan 0.000 0.537 725 F N 1.525 121.618 119.950 0.237 0.000 2.161 725 F HA 0.024 4.551 4.527 -0.001 0.000 0.300 725 F C 2.622 178.535 175.800 0.188 0.000 1.089 725 F CA 2.229 60.368 58.000 0.232 0.000 1.282 725 F CB -0.119 38.961 39.000 0.132 0.000 1.010 725 F HN 0.206 nan 8.300 nan 0.000 0.485 726 R N 0.147 120.763 120.500 0.192 0.000 2.328 726 R HA -0.094 4.246 4.340 -0.001 0.000 0.207 726 R C 1.457 177.710 176.300 -0.079 0.000 1.056 726 R CA 0.689 56.813 56.100 0.039 0.000 1.016 726 R CB -0.454 29.891 30.300 0.075 0.000 0.872 726 R HN 0.351 nan 8.270 nan 0.000 0.471 727 N N 0.528 119.168 118.700 -0.100 0.000 2.457 727 N HA -0.021 4.718 4.740 -0.001 0.000 0.180 727 N C 0.475 175.801 175.510 -0.306 0.000 1.050 727 N CA 0.548 53.360 53.050 -0.396 0.000 0.906 727 N CB 0.178 38.056 38.487 -1.016 0.000 0.968 727 N HN 0.158 nan 8.380 nan 0.000 0.445 728 L N 0.995 122.203 121.223 -0.025 0.000 2.439 728 L HA 0.077 4.416 4.340 -0.001 0.000 0.269 728 L C 0.925 177.795 176.870 -0.001 0.000 1.179 728 L CA -0.357 54.534 54.840 0.084 0.000 0.828 728 L CB 0.265 42.293 42.059 -0.052 0.000 1.106 728 L HN 0.205 nan 8.230 nan 0.000 0.467 729 H N 0.775 119.836 119.070 -0.015 0.000 2.928 729 H HA -0.052 4.503 4.556 -0.002 0.000 0.338 729 H C 0.955 176.255 175.328 -0.046 0.000 1.047 729 H CA 0.228 56.258 56.048 -0.029 0.000 1.435 729 H CB 1.157 30.919 29.762 -0.000 0.000 1.428 729 H HN 0.450 nan 8.280 nan 0.000 0.590 730 V N 4.219 124.133 119.914 -0.001 0.000 2.363 730 V HA -0.324 3.795 4.120 -0.001 0.000 0.254 730 V C 1.280 177.492 176.094 0.197 0.000 1.074 730 V CA 2.700 65.044 62.300 0.073 0.000 1.069 730 V CB -0.310 31.507 31.823 -0.009 0.000 0.659 730 V HN 0.912 nan 8.190 nan 0.000 0.455 731 D N -0.572 120.087 120.400 0.430 0.000 2.183 731 D HA -0.104 4.535 4.640 -0.001 0.000 0.203 731 D C 1.830 178.162 176.300 0.053 0.000 0.969 731 D CA 1.363 55.451 54.000 0.146 0.000 0.842 731 D CB -0.230 40.563 40.800 -0.012 0.000 0.957 731 D HN 0.540 nan 8.370 nan 0.000 0.484 732 D N 0.664 121.107 120.400 0.072 0.000 2.194 732 D HA -0.070 4.569 4.640 -0.001 0.000 0.204 732 D C 2.085 178.416 176.300 0.051 0.000 0.964 732 D CA 0.504 54.531 54.000 0.044 0.000 0.846 732 D CB -0.078 40.770 40.800 0.080 0.000 0.962 732 D HN 0.293 nan 8.370 nan 0.000 0.490 733 Q N -0.104 119.701 119.800 0.008 0.000 2.061 733 Q HA -0.091 4.248 4.340 -0.001 0.000 0.204 733 Q C 2.276 178.397 176.000 0.201 0.000 0.984 733 Q CA 1.112 56.912 55.803 -0.006 0.000 0.846 733 Q CB -0.075 28.612 28.738 -0.085 0.000 0.902 733 Q HN 0.298 nan 8.270 nan 0.000 0.421 734 M N -0.355 119.309 119.600 0.108 0.000 2.175 734 M HA -0.152 4.327 4.480 -0.001 0.000 0.264 734 M C 2.286 178.562 176.300 -0.040 0.000 1.063 734 M CA 1.283 56.619 55.300 0.061 0.000 1.119 734 M CB -0.220 32.398 32.600 0.029 0.000 1.377 734 M HN 0.258 nan 8.290 nan 0.000 0.415 735 A N 0.288 123.050 122.820 -0.096 0.000 1.845 735 A HA -0.143 4.176 4.320 -0.001 0.000 0.215 735 A C 2.168 179.521 177.584 -0.385 0.000 1.195 735 A CA 2.035 53.864 52.037 -0.347 0.000 0.616 735 A CB -1.331 17.572 19.000 -0.162 0.000 0.832 735 A HN 0.426 nan 8.150 nan 0.000 0.443 736 V N -1.539 118.371 119.914 -0.007 0.000 2.469 736 V HA -0.235 3.884 4.120 -0.001 0.000 0.251 736 V C 2.219 178.390 176.094 0.128 0.000 1.064 736 V CA 2.103 64.490 62.300 0.145 0.000 1.066 736 V CB -0.949 31.058 31.823 0.306 0.000 0.667 736 V HN 0.487 nan 8.190 nan 0.000 0.461 737 I N 0.000 120.650 120.570 0.133 0.000 2.252 737 I HA -0.213 3.957 4.170 -0.001 0.000 0.245 737 I C 2.959 179.207 176.117 0.218 0.000 1.102 737 I CA 1.838 63.237 61.300 0.165 0.000 1.385 737 I CB -0.401 37.690 38.000 0.152 0.000 1.064 737 I HN 0.324 nan 8.210 nan 0.000 0.414 738 Q N -0.360 119.477 119.800 0.062 0.000 2.224 738 Q HA -0.194 4.145 4.340 -0.001 0.000 0.203 738 Q C 1.871 178.055 176.000 0.308 0.000 0.970 738 Q CA 1.510 57.394 55.803 0.135 0.000 0.865 738 Q CB 0.040 28.687 28.738 -0.152 0.000 0.922 738 Q HN 0.519 nan 8.270 nan 0.000 0.445 739 Y N -1.043 119.386 120.300 0.216 0.000 2.436 739 Y HA 0.011 4.560 4.550 -0.002 0.000 0.288 739 Y C 2.451 178.358 175.900 0.012 0.000 1.112 739 Y CA 0.824 58.965 58.100 0.069 0.000 1.220 739 Y CB -0.266 38.200 38.460 0.011 0.000 1.073 739 Y HN 0.091 nan 8.280 nan 0.000 0.552 740 S N 0.278 116.108 115.700 0.216 0.000 2.535 740 S HA -0.059 4.410 4.470 -0.001 0.000 0.214 740 S C 1.681 176.335 174.600 0.090 0.000 0.980 740 S CA -0.151 58.112 58.200 0.106 0.000 0.907 740 S CB -1.034 62.222 63.200 0.094 0.000 0.790 740 S HN 0.628 nan 8.310 nan 0.000 0.510 741 W N 1.197 122.572 121.300 0.124 0.000 2.338 741 W HA -0.163 4.496 4.660 -0.002 0.000 0.304 741 W C 1.654 178.228 176.519 0.092 0.000 1.212 741 W CA 1.033 58.435 57.345 0.096 0.000 1.264 741 W CB -1.121 28.397 29.460 0.097 0.000 1.142 741 W HN 0.391 nan 8.180 nan 0.000 0.512 742 M N 2.778 121.996 119.600 -0.635 0.000 2.065 742 M HA 0.008 4.487 4.480 -0.001 0.000 0.259 742 M C 2.466 178.639 176.300 -0.212 0.000 1.069 742 M CA 3.060 57.991 55.300 -0.616 0.000 1.110 742 M CB -1.326 30.652 32.600 -1.036 0.000 1.328 742 M HN 0.023 nan 8.290 nan 0.000 0.405 743 G N -0.187 108.504 108.800 -0.182 0.000 2.418 743 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.217 743 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.217 743 G C 1.544 176.461 174.900 0.029 0.000 1.158 743 G CA 1.131 46.190 45.100 -0.069 0.000 0.771 743 G HN 0.500 nan 8.290 nan 0.000 0.545 744 L N -0.257 120.985 121.223 0.031 0.000 2.012 744 L HA -0.088 4.251 4.340 -0.001 0.000 0.210 744 L C 3.131 180.062 176.870 0.101 0.000 1.073 744 L CA 1.299 56.164 54.840 0.042 0.000 0.748 744 L CB -0.302 41.763 42.059 0.009 0.000 0.891 744 L HN 0.242 nan 8.230 nan 0.000 0.431 745 M N -1.382 118.296 119.600 0.131 0.000 2.175 745 M HA -0.165 4.314 4.480 -0.001 0.000 0.264 745 M C 2.279 178.675 176.300 0.161 0.000 1.063 745 M CA 1.204 56.596 55.300 0.153 0.000 1.119 745 M CB -0.295 32.441 32.600 0.228 0.000 1.377 745 M HN 0.072 nan 8.290 nan 0.000 0.415 746 V N -0.117 119.886 119.914 0.148 0.000 2.358 746 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 746 V C 2.135 178.361 176.094 0.222 0.000 1.047 746 V CA 1.756 64.139 62.300 0.139 0.000 1.035 746 V CB -0.702 31.169 31.823 0.081 0.000 0.658 746 V HN 0.335 nan 8.190 nan 0.000 0.452 747 F N 1.430 121.457 119.950 0.128 0.000 2.102 747 F HA -0.164 4.362 4.527 -0.001 0.000 0.298 747 F C 2.288 178.321 175.800 0.387 0.000 1.105 747 F CA 1.506 59.667 58.000 0.269 0.000 1.239 747 F CB -0.554 38.571 39.000 0.207 0.000 0.991 747 F HN 0.086 nan 8.300 nan 0.000 0.474 748 A N 0.083 123.116 122.820 0.355 0.000 1.969 748 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 748 A C 2.296 179.957 177.584 0.128 0.000 1.169 748 A CA 1.539 53.743 52.037 0.279 0.000 0.635 748 A CB -0.780 18.325 19.000 0.174 0.000 0.810 748 A HN 0.489 nan 8.150 nan 0.000 0.445 749 M N 0.127 119.786 119.600 0.098 0.000 2.175 749 M HA -0.079 4.400 4.480 -0.001 0.000 0.264 749 M C 2.031 178.303 176.300 -0.047 0.000 1.063 749 M CA 1.854 57.155 55.300 0.002 0.000 1.119 749 M CB -1.224 31.351 32.600 -0.042 0.000 1.377 749 M HN 0.381 nan 8.290 nan 0.000 0.415 750 G N -0.197 108.628 108.800 0.041 0.000 2.418 750 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.217 750 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.217 750 G C 1.447 176.378 174.900 0.051 0.000 1.158 750 G CA 0.607 45.777 45.100 0.117 0.000 0.771 750 G HN 0.695 nan 8.290 nan 0.000 0.545 751 W N 1.625 122.654 121.300 -0.451 0.000 2.358 751 W HA -0.027 4.633 4.660 -0.001 0.000 0.303 751 W C 2.512 178.698 176.519 -0.555 0.000 1.208 751 W CA 1.109 57.856 57.345 -0.997 0.000 1.274 751 W CB -0.088 28.366 29.460 -1.677 0.000 1.138 751 W HN 0.175 nan 8.180 nan 0.000 0.515 752 R N 0.181 120.498 120.500 -0.305 0.000 2.081 752 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 752 R C 2.485 178.517 176.300 -0.446 0.000 1.131 752 R CA 2.002 57.884 56.100 -0.363 0.000 0.960 752 R CB -0.753 29.464 30.300 -0.138 0.000 0.856 752 R HN 0.040 nan 8.270 nan 0.000 0.436 753 S N 0.915 116.460 115.700 -0.258 0.000 2.356 753 S HA -0.169 4.300 4.470 -0.001 0.000 0.223 753 S C 1.538 175.985 174.600 -0.255 0.000 1.032 753 S CA 1.355 59.438 58.200 -0.194 0.000 1.005 753 S CB -0.393 62.724 63.200 -0.139 0.000 0.867 753 S HN 0.304 nan 8.310 nan 0.000 0.449 754 F N 3.212 122.899 119.950 -0.439 0.000 2.069 754 F HA -0.197 4.329 4.527 -0.001 0.000 0.298 754 F C 2.651 178.101 175.800 -0.582 0.000 1.113 754 F CA 2.082 59.786 58.000 -0.492 0.000 1.214 754 F CB -1.338 37.318 39.000 -0.573 0.000 0.978 754 F HN 0.304 nan 8.300 nan 0.000 0.474 755 T N -1.730 112.151 114.554 -1.122 0.000 3.035 755 T HA -0.054 4.295 4.350 -0.001 0.000 0.268 755 T C 1.649 175.904 174.700 -0.742 0.000 1.109 755 T CA 1.221 62.644 62.100 -1.129 0.000 1.119 755 T CB -0.384 67.851 68.868 -1.056 0.000 0.900 755 T HN 0.308 nan 8.240 nan 0.000 0.503 756 N N 1.284 119.593 118.700 -0.652 0.000 2.517 756 N HA 0.089 4.828 4.740 -0.001 0.000 0.202 756 N C 1.677 176.977 175.510 -0.350 0.000 1.042 756 N CA 1.525 54.241 53.050 -0.557 0.000 0.952 756 N CB 0.220 38.151 38.487 -0.927 0.000 1.211 756 N HN 0.466 nan 8.380 nan 0.000 0.458 757 V N -0.552 119.206 119.914 -0.259 0.000 3.342 757 V HA 0.307 4.426 4.120 -0.001 0.000 0.322 757 V C 0.368 176.369 176.094 -0.156 0.000 1.370 757 V CA -0.074 62.146 62.300 -0.134 0.000 1.170 757 V CB -0.847 30.965 31.823 -0.017 0.000 1.101 757 V HN 0.341 nan 8.190 nan 0.000 0.442 758 N N 1.347 119.895 118.700 -0.252 0.000 2.725 758 N HA -0.298 4.441 4.740 -0.001 0.000 0.249 758 N C 0.535 175.980 175.510 -0.108 0.000 1.103 758 N CA 0.991 53.907 53.050 -0.224 0.000 0.707 758 N CB -1.493 36.893 38.487 -0.169 0.000 1.043 758 N HN 0.934 nan 8.380 nan 0.000 0.553 759 S N -3.189 112.448 115.700 -0.105 0.000 3.127 759 S HA -0.285 4.184 4.470 -0.001 0.000 0.281 759 S C 1.147 175.701 174.600 -0.077 0.000 1.293 759 S CA 1.185 59.335 58.200 -0.084 0.000 1.156 759 S CB -1.092 62.051 63.200 -0.096 0.000 1.389 759 S HN 0.729 nan 8.310 nan 0.000 0.672 760 R N -0.326 120.138 120.500 -0.059 0.000 2.193 760 R HA 0.270 4.610 4.340 -0.001 0.000 0.213 760 R C 0.795 177.084 176.300 -0.018 0.000 1.055 760 R CA 0.883 56.965 56.100 -0.029 0.000 0.995 760 R CB 0.020 30.309 30.300 -0.019 0.000 0.893 760 R HN 0.471 nan 8.270 nan 0.000 0.459 761 M N 0.065 119.651 119.600 -0.023 0.000 2.631 761 M HA 0.344 4.823 4.480 -0.001 0.000 0.288 761 M C -1.167 175.101 176.300 -0.052 0.000 1.260 761 M CA -0.820 54.478 55.300 -0.003 0.000 0.842 761 M CB 2.826 35.450 32.600 0.039 0.000 1.743 761 M HN -0.147 nan 8.290 nan 0.000 0.461 762 L N 1.752 122.923 121.223 -0.087 0.000 2.261 762 L HA 0.252 4.591 4.340 -0.001 0.000 0.289 762 L C -1.036 175.626 176.870 -0.346 0.000 1.059 762 L CA -0.331 54.303 54.840 -0.343 0.000 0.816 762 L CB 0.188 41.873 42.059 -0.623 0.000 1.191 762 L HN 0.596 nan 8.230 nan 0.000 0.431 763 Y N 3.919 123.986 120.300 -0.389 0.000 2.667 763 Y HA 0.125 4.674 4.550 -0.002 0.000 0.340 763 Y C 0.798 176.541 175.900 -0.260 0.000 1.303 763 Y CA -0.188 57.767 58.100 -0.242 0.000 1.769 763 Y CB -0.177 38.170 38.460 -0.189 0.000 1.804 763 Y HN 0.478 nan 8.280 nan 0.000 0.451 764 F N 1.798 121.647 119.950 -0.169 0.000 2.102 764 F HA 0.008 4.534 4.527 -0.001 0.000 0.298 764 F C 1.497 177.224 175.800 -0.122 0.000 1.105 764 F CA 1.280 59.181 58.000 -0.165 0.000 1.239 764 F CB -0.351 38.477 39.000 -0.287 0.000 0.991 764 F HN 0.370 nan 8.300 nan 0.000 0.474 765 A N -2.003 120.773 122.820 -0.074 0.000 2.610 765 A HA 0.526 4.845 4.320 -0.001 0.000 0.291 765 A C -2.119 175.225 177.584 -0.400 0.000 1.086 765 A CA -1.047 50.928 52.037 -0.104 0.000 0.677 765 A CB 0.338 19.328 19.000 -0.017 0.000 1.278 765 A HN -0.147 nan 8.150 nan 0.000 0.414 766 P HA -0.117 nan 4.420 nan 0.000 0.216 766 P C 0.372 177.573 177.300 -0.166 0.000 1.150 766 P CA 1.842 64.835 63.100 -0.179 0.000 0.837 766 P CB 0.121 31.852 31.700 0.052 0.000 0.786 767 D N -1.649 118.702 120.400 -0.081 0.000 2.342 767 D HA 0.084 4.724 4.640 -0.001 0.000 0.221 767 D C 0.102 176.412 176.300 0.015 0.000 1.101 767 D CA -0.036 53.958 54.000 -0.010 0.000 0.837 767 D CB -0.227 40.595 40.800 0.037 0.000 0.938 767 D HN 0.099 nan 8.370 nan 0.000 0.508 768 L N 0.974 122.162 121.223 -0.059 0.000 2.457 768 L HA 0.275 4.614 4.340 -0.001 0.000 0.259 768 L C -1.620 175.288 176.870 0.063 0.000 1.377 768 L CA -0.641 54.197 54.840 -0.004 0.000 0.887 768 L CB 1.443 43.486 42.059 -0.027 0.000 1.085 768 L HN -0.221 nan 8.230 nan 0.000 0.509 769 V N 3.039 122.981 119.914 0.046 0.000 2.394 769 V HA 0.446 4.565 4.120 -0.001 0.000 0.282 769 V C -0.162 176.123 176.094 0.318 0.000 1.031 769 V CA -0.391 61.950 62.300 0.069 0.000 0.881 769 V CB 1.321 33.101 31.823 -0.072 0.000 0.982 769 V HN 0.285 nan 8.190 nan 0.000 0.451 770 F N 5.051 125.039 119.950 0.063 0.000 2.411 770 F HA 0.454 4.980 4.527 -0.002 0.000 0.350 770 F C 0.638 176.463 175.800 0.041 0.000 1.114 770 F CA -1.091 56.960 58.000 0.086 0.000 1.135 770 F CB 1.105 40.225 39.000 0.200 0.000 1.120 770 F HN 0.693 nan 8.300 nan 0.000 0.495 771 N N 1.442 120.219 118.700 0.129 0.000 2.671 771 N HA 0.228 4.968 4.740 -0.001 0.000 0.303 771 N C 0.651 176.225 175.510 0.106 0.000 1.277 771 N CA -0.625 52.487 53.050 0.102 0.000 0.933 771 N CB 0.394 38.933 38.487 0.087 0.000 1.190 771 N HN 0.387 nan 8.380 nan 0.000 0.600 772 E N -0.832 119.443 120.200 0.125 0.000 2.085 772 E HA -0.228 4.121 4.350 -0.001 0.000 0.194 772 E C 1.268 178.006 176.600 0.228 0.000 0.994 772 E CA 1.247 57.755 56.400 0.179 0.000 0.801 772 E CB -0.434 29.389 29.700 0.205 0.000 0.743 772 E HN 0.621 nan 8.360 nan 0.000 0.453 773 Y N 1.866 122.208 120.300 0.070 0.000 2.128 773 Y HA -0.217 4.332 4.550 -0.001 0.000 0.284 773 Y C 2.373 178.292 175.900 0.031 0.000 1.154 773 Y CA 1.838 59.974 58.100 0.060 0.000 1.149 773 Y CB -0.148 38.319 38.460 0.013 0.000 0.976 773 Y HN -0.107 nan 8.280 nan 0.000 0.505 774 R N -0.696 119.723 120.500 -0.136 0.000 2.096 774 R HA -0.174 4.165 4.340 -0.001 0.000 0.235 774 R C 2.374 178.450 176.300 -0.374 0.000 1.127 774 R CA 1.779 57.583 56.100 -0.494 0.000 0.968 774 R CB -0.360 29.369 30.300 -0.952 0.000 0.861 774 R HN 0.420 nan 8.270 nan 0.000 0.440 775 M N -0.988 118.578 119.600 -0.056 0.000 2.108 775 M HA -0.225 4.254 4.480 -0.001 0.000 0.261 775 M C 2.190 178.630 176.300 0.233 0.000 1.066 775 M CA 1.762 57.155 55.300 0.156 0.000 1.107 775 M CB -0.368 32.241 32.600 0.014 0.000 1.356 775 M HN 0.244 nan 8.290 nan 0.000 0.406 776 H N 0.242 119.405 119.070 0.155 0.000 2.333 776 H HA -0.073 4.482 4.556 -0.001 0.000 0.302 776 H C 1.920 177.220 175.328 -0.047 0.000 1.075 776 H CA 1.680 57.786 56.048 0.097 0.000 1.348 776 H CB 0.195 29.955 29.762 -0.003 0.000 1.393 776 H HN -0.037 nan 8.280 nan 0.000 0.509 777 K N 0.298 120.567 120.400 -0.218 0.000 2.103 777 K HA -0.099 4.220 4.320 -0.001 0.000 0.207 777 K C 2.368 178.955 176.600 -0.021 0.000 1.048 777 K CA 1.359 57.502 56.287 -0.240 0.000 0.930 777 K CB -0.389 31.900 32.500 -0.352 0.000 0.716 777 K HN 0.475 nan 8.250 nan 0.000 0.444 778 S N -0.042 115.687 115.700 0.047 0.000 2.515 778 S HA -0.054 4.415 4.470 -0.001 0.000 0.231 778 S C 0.487 175.324 174.600 0.396 0.000 0.987 778 S CA 0.479 58.856 58.200 0.296 0.000 0.936 778 S CB -0.313 63.069 63.200 0.304 0.000 0.766 778 S HN 0.330 nan 8.310 nan 0.000 0.528 779 R N -0.056 120.513 120.500 0.115 0.000 3.951 779 R HA -0.157 4.182 4.340 -0.001 0.000 0.352 779 R C -0.060 176.336 176.300 0.161 0.000 1.178 779 R CA 1.443 57.574 56.100 0.051 0.000 0.949 779 R CB -2.512 27.735 30.300 -0.089 0.000 1.452 779 R HN 0.797 nan 8.270 nan 0.000 0.540 780 M N -3.498 116.136 119.600 0.056 0.000 3.200 780 M HA 0.244 4.723 4.480 -0.001 0.000 0.335 780 M C 0.378 176.682 176.300 0.006 0.000 1.446 780 M CA -0.557 54.658 55.300 -0.143 0.000 0.691 780 M CB 0.421 32.630 32.600 -0.652 0.000 1.409 780 M HN 0.025 nan 8.290 nan 0.000 0.488 781 Y N 2.337 122.632 120.300 -0.009 0.000 2.200 781 Y HA -0.185 4.364 4.550 -0.002 0.000 0.290 781 Y C 2.575 178.478 175.900 0.005 0.000 1.137 781 Y CA 2.684 60.803 58.100 0.032 0.000 1.163 781 Y CB 0.079 38.581 38.460 0.069 0.000 0.988 781 Y HN 0.667 nan 8.280 nan 0.000 0.518 782 S N -0.406 115.447 115.700 0.255 0.000 2.382 782 S HA -0.255 4.214 4.470 -0.001 0.000 0.228 782 S C 1.740 176.340 174.600 0.001 0.000 1.027 782 S CA 1.438 59.727 58.200 0.148 0.000 0.991 782 S CB -0.603 62.676 63.200 0.131 0.000 0.823 782 S HN 0.525 nan 8.310 nan 0.000 0.469 783 Q N 0.660 120.438 119.800 -0.037 0.000 2.119 783 Q HA 0.085 4.424 4.340 -0.001 0.000 0.201 783 Q C 2.456 178.387 176.000 -0.114 0.000 0.972 783 Q CA 1.587 57.339 55.803 -0.086 0.000 0.847 783 Q CB -0.976 27.674 28.738 -0.148 0.000 0.903 783 Q HN 0.672 nan 8.270 nan 0.000 0.433 784 C N -0.702 118.521 119.300 -0.128 0.000 2.425 784 C HA -0.056 4.403 4.460 -0.001 0.000 0.277 784 C C 2.560 177.405 174.990 -0.241 0.000 1.280 784 C CA 0.307 59.237 59.018 -0.147 0.000 1.744 784 C CB -0.767 26.906 27.740 -0.112 0.000 1.989 784 C HN 0.329 nan 8.230 nan 0.000 0.491 785 V N 0.937 120.667 119.914 -0.306 0.000 2.295 785 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 785 V C 2.609 178.367 176.094 -0.561 0.000 1.049 785 V CA 1.855 63.916 62.300 -0.397 0.000 1.024 785 V CB -0.593 31.061 31.823 -0.282 0.000 0.648 785 V HN 0.514 nan 8.190 nan 0.000 0.447 786 R N -0.721 119.561 120.500 -0.364 0.000 2.096 786 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 786 R C 2.289 178.497 176.300 -0.153 0.000 1.127 786 R CA 1.565 57.513 56.100 -0.254 0.000 0.968 786 R CB -0.354 29.898 30.300 -0.080 0.000 0.861 786 R HN 0.455 nan 8.270 nan 0.000 0.440 787 M N -0.310 119.203 119.600 -0.146 0.000 2.229 787 M HA -0.119 4.360 4.480 -0.001 0.000 0.264 787 M C 2.382 178.606 176.300 -0.126 0.000 1.063 787 M CA 1.354 56.590 55.300 -0.108 0.000 1.114 787 M CB -0.213 32.318 32.600 -0.114 0.000 1.387 787 M HN 0.082 nan 8.290 nan 0.000 0.420 788 R N -0.284 120.115 120.500 -0.170 0.000 2.081 788 R HA -0.136 4.204 4.340 -0.001 0.000 0.235 788 R C 1.902 178.167 176.300 -0.058 0.000 1.131 788 R CA 1.596 57.616 56.100 -0.133 0.000 0.960 788 R CB -0.366 29.854 30.300 -0.134 0.000 0.856 788 R HN 0.565 nan 8.270 nan 0.000 0.436 789 H N -0.250 118.771 119.070 -0.082 0.000 2.319 789 H HA -0.182 4.373 4.556 -0.002 0.000 0.299 789 H C 2.120 177.359 175.328 -0.149 0.000 1.092 789 H CA 1.249 57.266 56.048 -0.053 0.000 1.302 789 H CB 0.024 29.822 29.762 0.059 0.000 1.373 789 H HN 0.096 nan 8.280 nan 0.000 0.497 790 L N 0.409 121.630 121.223 -0.004 0.000 2.012 790 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 790 L C 2.578 179.248 176.870 -0.334 0.000 1.073 790 L CA 1.827 56.581 54.840 -0.144 0.000 0.748 790 L CB -0.820 41.197 42.059 -0.070 0.000 0.891 790 L HN 0.104 nan 8.230 nan 0.000 0.431 791 S N -1.178 114.410 115.700 -0.187 0.000 2.370 791 S HA -0.277 4.192 4.470 -0.001 0.000 0.226 791 S C 1.961 176.394 174.600 -0.279 0.000 1.033 791 S CA 1.758 59.903 58.200 -0.091 0.000 1.011 791 S CB -0.276 62.885 63.200 -0.065 0.000 0.852 791 S HN 0.708 nan 8.310 nan 0.000 0.457 792 Q N 0.057 119.560 119.800 -0.494 0.000 2.167 792 Q HA -0.055 4.284 4.340 -0.001 0.000 0.202 792 Q C 2.171 177.477 176.000 -1.157 0.000 0.970 792 Q CA 1.159 56.371 55.803 -0.985 0.000 0.855 792 Q CB -0.107 27.747 28.738 -1.473 0.000 0.911 792 Q HN 0.539 nan 8.270 nan 0.000 0.438 793 E N 0.275 120.052 120.200 -0.704 0.000 2.118 793 E HA -0.175 4.175 4.350 -0.001 0.000 0.195 793 E C 1.706 178.065 176.600 -0.401 0.000 0.992 793 E CA 0.968 57.173 56.400 -0.325 0.000 0.804 793 E CB -0.179 29.372 29.700 -0.249 0.000 0.741 793 E HN 0.353 nan 8.360 nan 0.000 0.458 794 F N 0.756 120.399 119.950 -0.510 0.000 2.161 794 F HA -0.109 4.417 4.527 -0.002 0.000 0.300 794 F C 2.503 177.703 175.800 -1.000 0.000 1.089 794 F CA 1.368 58.942 58.000 -0.710 0.000 1.282 794 F CB -0.990 37.387 39.000 -1.039 0.000 1.010 794 F HN 0.085 nan 8.300 nan 0.000 0.485 795 G N -1.095 107.131 108.800 -0.956 0.000 2.395 795 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.214 795 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.214 795 G C 1.416 176.247 174.900 -0.116 0.000 1.177 795 G CA 0.372 45.158 45.100 -0.524 0.000 0.794 795 G HN 0.246 nan 8.290 nan 0.000 0.532 796 W N 0.780 122.006 121.300 -0.123 0.000 2.342 796 W HA 0.111 4.770 4.660 -0.002 0.000 0.297 796 W C 2.235 178.724 176.519 -0.050 0.000 1.213 796 W CA 0.441 57.745 57.345 -0.068 0.000 1.251 796 W CB -0.831 28.582 29.460 -0.078 0.000 1.136 796 W HN 0.158 nan 8.180 nan 0.000 0.526 797 L N -0.325 120.985 121.223 0.145 0.000 2.567 797 L HA 0.061 4.401 4.340 -0.001 0.000 0.225 797 L C 0.756 177.685 176.870 0.098 0.000 1.119 797 L CA 0.349 55.253 54.840 0.105 0.000 0.871 797 L CB -0.587 41.519 42.059 0.077 0.000 1.036 797 L HN -0.044 nan 8.230 nan 0.000 0.459 798 Q N 0.732 120.578 119.800 0.077 0.000 2.478 798 Q HA -0.184 4.155 4.340 -0.001 0.000 0.286 798 Q C -0.307 175.788 176.000 0.158 0.000 1.299 798 Q CA 0.148 56.017 55.803 0.111 0.000 0.826 798 Q CB -1.416 27.392 28.738 0.116 0.000 1.199 798 Q HN 0.286 nan 8.270 nan 0.000 0.451 799 I N 1.707 122.390 120.570 0.190 0.000 2.683 799 I HA -0.008 4.161 4.170 -0.001 0.000 0.286 799 I C 1.692 178.032 176.117 0.371 0.000 1.175 799 I CA 1.009 62.494 61.300 0.308 0.000 1.429 799 I CB -0.003 38.302 38.000 0.508 0.000 1.371 799 I HN 0.244 nan 8.210 nan 0.000 0.569 800 T N 4.419 119.145 114.554 0.285 0.000 2.874 800 T HA 0.307 4.657 4.350 -0.001 0.000 0.281 800 T C -1.816 173.018 174.700 0.224 0.000 0.994 800 T CA -1.634 60.626 62.100 0.267 0.000 1.015 800 T CB 1.332 70.307 68.868 0.177 0.000 1.028 800 T HN 0.306 nan 8.240 nan 0.000 0.523 801 P HA -0.071 nan 4.420 nan 0.000 0.218 801 P C 1.467 178.773 177.300 0.010 0.000 1.148 801 P CA 0.967 64.076 63.100 0.015 0.000 0.822 801 P CB 0.030 31.804 31.700 0.123 0.000 0.784 802 Q N -0.327 119.512 119.800 0.066 0.000 2.119 802 Q HA -0.134 4.205 4.340 -0.001 0.000 0.201 802 Q C 2.011 178.060 176.000 0.081 0.000 0.972 802 Q CA 1.433 57.275 55.803 0.064 0.000 0.847 802 Q CB -0.813 27.974 28.738 0.082 0.000 0.903 802 Q HN 0.414 nan 8.270 nan 0.000 0.433 803 E N -0.383 119.886 120.200 0.115 0.000 2.072 803 E HA -0.148 4.201 4.350 -0.001 0.000 0.191 803 E C 1.613 178.306 176.600 0.155 0.000 0.985 803 E CA 0.805 57.294 56.400 0.148 0.000 0.801 803 E CB -0.223 29.587 29.700 0.182 0.000 0.750 803 E HN 0.315 nan 8.360 nan 0.000 0.452 804 F N 1.840 121.745 119.950 -0.076 0.000 2.095 804 F HA -0.206 4.320 4.527 -0.001 0.000 0.298 804 F C 1.855 177.624 175.800 -0.051 0.000 1.104 804 F CA 1.403 59.294 58.000 -0.183 0.000 1.232 804 F CB -0.283 38.080 39.000 -1.062 0.000 0.987 804 F HN -0.096 nan 8.300 nan 0.000 0.475 805 L N -0.585 120.415 121.223 -0.372 0.000 2.046 805 L HA -0.283 4.057 4.340 -0.001 0.000 0.208 805 L C 2.637 179.447 176.870 -0.100 0.000 1.077 805 L CA 1.462 56.094 54.840 -0.347 0.000 0.747 805 L CB -1.094 40.882 42.059 -0.138 0.000 0.896 805 L HN 0.300 nan 8.230 nan 0.000 0.432 806 C N -0.740 118.587 119.300 0.046 0.000 2.440 806 C HA -0.117 4.342 4.460 -0.001 0.000 0.278 806 C C 2.882 177.987 174.990 0.191 0.000 1.295 806 C CA 0.505 59.658 59.018 0.225 0.000 1.738 806 C CB -0.567 27.340 27.740 0.277 0.000 1.987 806 C HN 0.483 nan 8.230 nan 0.000 0.492 807 M N 0.543 120.198 119.600 0.092 0.000 2.132 807 M HA -0.156 4.323 4.480 -0.001 0.000 0.263 807 M C 2.351 178.571 176.300 -0.133 0.000 1.065 807 M CA 1.569 56.882 55.300 0.021 0.000 1.122 807 M CB -0.473 32.190 32.600 0.105 0.000 1.365 807 M HN 0.362 nan 8.290 nan 0.000 0.411 808 K N 0.530 120.841 120.400 -0.148 0.000 2.097 808 K HA -0.097 4.222 4.320 -0.001 0.000 0.205 808 K C 1.896 178.524 176.600 0.045 0.000 1.050 808 K CA 1.380 57.554 56.287 -0.189 0.000 0.938 808 K CB -0.062 32.228 32.500 -0.349 0.000 0.718 808 K HN 0.255 nan 8.250 nan 0.000 0.442 809 A N 0.947 123.900 122.820 0.222 0.000 1.902 809 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 809 A C 2.001 179.686 177.584 0.168 0.000 1.181 809 A CA 1.239 53.484 52.037 0.347 0.000 0.623 809 A CB -0.582 18.738 19.000 0.533 0.000 0.818 809 A HN 0.357 nan 8.150 nan 0.000 0.443 810 L N -0.360 121.001 121.223 0.230 0.000 2.141 810 L HA -0.035 4.304 4.340 -0.001 0.000 0.209 810 L C 2.197 179.112 176.870 0.074 0.000 1.094 810 L CA 1.306 56.284 54.840 0.230 0.000 0.763 810 L CB -0.450 41.757 42.059 0.245 0.000 0.908 810 L HN 0.406 nan 8.230 nan 0.000 0.437 811 L N -1.403 119.791 121.223 -0.048 0.000 2.191 811 L HA -0.204 4.135 4.340 -0.001 0.000 0.212 811 L C 2.305 179.121 176.870 -0.090 0.000 1.103 811 L CA 0.598 55.374 54.840 -0.106 0.000 0.769 811 L CB -0.432 41.499 42.059 -0.213 0.000 0.908 811 L HN 0.342 nan 8.230 nan 0.000 0.438 812 L N -0.889 120.225 121.223 -0.182 0.000 2.201 812 L HA -0.115 4.224 4.340 -0.001 0.000 0.212 812 L C 1.099 177.724 176.870 -0.408 0.000 1.105 812 L CA 1.695 56.329 54.840 -0.343 0.000 0.775 812 L CB -0.252 41.431 42.059 -0.627 0.000 0.913 812 L HN 0.033 nan 8.230 nan 0.000 0.440 813 F N -1.166 118.819 119.950 0.058 0.000 2.837 813 F HA 0.331 4.857 4.527 -0.001 0.000 0.298 813 F C 1.449 177.353 175.800 0.173 0.000 1.161 813 F CA -0.195 57.874 58.000 0.116 0.000 1.353 813 F CB -0.470 38.375 39.000 -0.257 0.000 0.951 813 F HN -0.065 nan 8.300 nan 0.000 0.508 814 S N 0.566 116.378 115.700 0.188 0.000 2.650 814 S HA 0.392 4.861 4.470 -0.001 0.000 0.240 814 S C 0.080 174.684 174.600 0.006 0.000 1.007 814 S CA -0.110 58.127 58.200 0.062 0.000 0.984 814 S CB 0.276 63.450 63.200 -0.044 0.000 0.910 814 S HN 0.333 nan 8.310 nan 0.000 0.509 815 I N 2.254 122.867 120.570 0.072 0.000 2.611 815 I HA 0.489 4.658 4.170 -0.001 0.000 0.287 815 I C -1.828 174.287 176.117 -0.003 0.000 1.184 815 I CA -0.956 60.340 61.300 -0.006 0.000 1.054 815 I CB 1.229 39.225 38.000 -0.006 0.000 1.257 815 I HN 0.173 nan 8.210 nan 0.000 0.435 816 I N 5.392 125.882 120.570 -0.133 0.000 3.095 816 I HA 0.732 4.901 4.170 -0.001 0.000 0.310 816 I C -2.848 173.115 176.117 -0.257 0.000 1.196 816 I CA -2.394 58.787 61.300 -0.198 0.000 0.985 816 I CB 2.302 40.071 38.000 -0.385 0.000 1.250 816 I HN 0.207 nan 8.210 nan 0.000 0.446 817 P HA 0.061 nan 4.420 nan 0.000 0.271 817 P C 0.859 178.065 177.300 -0.156 0.000 1.216 817 P CA -0.176 62.794 63.100 -0.216 0.000 0.776 817 P CB 1.663 33.289 31.700 -0.124 0.000 0.881 818 V N 1.792 121.626 119.914 -0.134 0.000 2.594 818 V HA -0.161 3.958 4.120 -0.001 0.000 0.253 818 V C 1.571 177.619 176.094 -0.077 0.000 1.069 818 V CA 1.839 64.082 62.300 -0.095 0.000 1.082 818 V CB -1.063 30.713 31.823 -0.078 0.000 0.680 818 V HN 0.535 nan 8.190 nan 0.000 0.469 819 D N 0.258 120.613 120.400 -0.075 0.000 2.349 819 D HA 0.283 4.922 4.640 -0.001 0.000 0.224 819 D C 1.188 177.451 176.300 -0.060 0.000 1.029 819 D CA 1.121 55.087 54.000 -0.057 0.000 0.879 819 D CB 0.317 41.088 40.800 -0.048 0.000 0.906 819 D HN 0.518 nan 8.370 nan 0.000 0.528 820 G N 0.384 109.135 108.800 -0.082 0.000 2.781 820 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.683 820 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.683 820 G C -0.504 174.340 174.900 -0.092 0.000 1.390 820 G CA -0.770 44.273 45.100 -0.094 0.000 0.850 820 G HN 0.191 nan 8.290 nan 0.000 0.557 821 L N 0.128 121.285 121.223 -0.109 0.000 2.400 821 L HA 0.503 4.842 4.340 -0.001 0.000 0.264 821 L C 1.850 178.685 176.870 -0.058 0.000 1.061 821 L CA -0.947 53.841 54.840 -0.087 0.000 0.799 821 L CB 1.005 42.994 42.059 -0.116 0.000 1.240 821 L HN 0.681 nan 8.230 nan 0.000 0.461 822 K N 0.780 121.130 120.400 -0.083 0.000 2.000 822 K HA -0.196 4.123 4.320 -0.001 0.000 0.218 822 K C 0.767 177.358 176.600 -0.015 0.000 1.053 822 K CA 1.684 57.903 56.287 -0.113 0.000 0.946 822 K CB -0.258 32.049 32.500 -0.321 0.000 0.723 822 K HN 0.428 nan 8.250 nan 0.000 0.446 823 N N 0.370 119.101 118.700 0.052 0.000 3.044 823 N HA 0.036 4.776 4.740 -0.001 0.000 0.254 823 N C 0.214 175.809 175.510 0.141 0.000 1.253 823 N CA -0.095 53.024 53.050 0.114 0.000 0.944 823 N CB 0.809 39.401 38.487 0.174 0.000 1.217 823 N HN 0.018 nan 8.380 nan 0.000 0.498 824 Q N 2.130 121.980 119.800 0.084 0.000 2.135 824 Q HA -0.083 4.256 4.340 -0.001 0.000 0.204 824 Q C 1.059 177.145 176.000 0.142 0.000 0.981 824 Q CA 1.820 57.675 55.803 0.087 0.000 0.856 824 Q CB 0.169 28.919 28.738 0.021 0.000 0.902 824 Q HN 0.482 nan 8.270 nan 0.000 0.425 825 K N -0.900 119.569 120.400 0.115 0.000 2.063 825 K HA -0.160 4.159 4.320 -0.001 0.000 0.208 825 K C 1.886 178.550 176.600 0.106 0.000 1.048 825 K CA 1.407 57.754 56.287 0.100 0.000 0.928 825 K CB -0.359 32.195 32.500 0.090 0.000 0.713 825 K HN 0.241 nan 8.250 nan 0.000 0.442 826 F N 0.909 120.892 119.950 0.055 0.000 2.367 826 F HA -0.063 4.463 4.527 -0.001 0.000 0.298 826 F C 1.865 177.670 175.800 0.009 0.000 1.094 826 F CA 0.356 58.368 58.000 0.019 0.000 1.409 826 F CB -0.235 38.771 39.000 0.011 0.000 1.064 826 F HN -0.060 nan 8.300 nan 0.000 0.528 827 F N 1.204 121.005 119.950 -0.248 0.000 2.134 827 F HA -0.170 4.356 4.527 -0.001 0.000 0.299 827 F C 2.099 177.689 175.800 -0.351 0.000 1.097 827 F CA 1.976 59.796 58.000 -0.300 0.000 1.264 827 F CB -0.645 38.310 39.000 -0.075 0.000 1.001 827 F HN -0.120 nan 8.300 nan 0.000 0.479 828 D N 0.392 120.755 120.400 -0.062 0.000 2.117 828 D HA -0.223 4.416 4.640 -0.001 0.000 0.197 828 D C 2.145 178.259 176.300 -0.310 0.000 0.987 828 D CA 1.596 55.523 54.000 -0.122 0.000 0.829 828 D CB -0.476 40.332 40.800 0.014 0.000 0.961 828 D HN 0.573 nan 8.370 nan 0.000 0.460 829 E N 0.008 119.993 120.200 -0.359 0.000 2.072 829 E HA -0.159 4.191 4.350 -0.001 0.000 0.191 829 E C 2.124 178.426 176.600 -0.496 0.000 0.985 829 E CA 0.372 56.564 56.400 -0.347 0.000 0.801 829 E CB -0.033 29.519 29.700 -0.246 0.000 0.750 829 E HN 0.030 nan 8.360 nan 0.000 0.452 830 L N 1.663 122.368 121.223 -0.864 0.000 2.017 830 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 830 L C 2.595 179.037 176.870 -0.713 0.000 1.073 830 L CA 1.909 56.247 54.840 -0.837 0.000 0.745 830 L CB -0.621 40.723 42.059 -1.191 0.000 0.894 830 L HN 0.069 nan 8.230 nan 0.000 0.432 831 R N -0.789 119.163 120.500 -0.913 0.000 2.083 831 R HA -0.235 4.104 4.340 -0.001 0.000 0.237 831 R C 2.395 178.539 176.300 -0.261 0.000 1.137 831 R CA 2.166 57.875 56.100 -0.651 0.000 0.951 831 R CB -0.440 29.469 30.300 -0.652 0.000 0.851 831 R HN 0.472 nan 8.270 nan 0.000 0.434 832 M N 0.738 120.190 119.600 -0.246 0.000 2.108 832 M HA -0.198 4.281 4.480 -0.001 0.000 0.261 832 M C 1.290 177.522 176.300 -0.113 0.000 1.066 832 M CA 1.815 57.040 55.300 -0.126 0.000 1.107 832 M CB -0.198 32.327 32.600 -0.126 0.000 1.356 832 M HN 0.195 nan 8.290 nan 0.000 0.406 833 N N -0.437 118.161 118.700 -0.170 0.000 2.188 833 N HA -0.151 4.588 4.740 -0.001 0.000 0.184 833 N C 1.425 176.758 175.510 -0.295 0.000 1.018 833 N CA 1.429 54.347 53.050 -0.221 0.000 0.858 833 N CB -0.418 37.919 38.487 -0.248 0.000 0.989 833 N HN 0.497 nan 8.380 nan 0.000 0.426 834 Y N 1.256 121.401 120.300 -0.258 0.000 2.373 834 Y HA 0.100 4.649 4.550 -0.002 0.000 0.293 834 Y C 2.238 178.118 175.900 -0.034 0.000 1.129 834 Y CA 0.421 58.427 58.100 -0.155 0.000 1.226 834 Y CB -0.154 38.303 38.460 -0.005 0.000 1.000 834 Y HN 0.020 nan 8.280 nan 0.000 0.549 835 I N -0.199 120.448 120.570 0.128 0.000 2.286 835 I HA -0.275 3.895 4.170 -0.001 0.000 0.245 835 I C 2.515 178.700 176.117 0.113 0.000 1.104 835 I CA 1.254 62.681 61.300 0.212 0.000 1.397 835 I CB -0.321 37.840 38.000 0.268 0.000 1.072 835 I HN 0.085 nan 8.210 nan 0.000 0.417 836 K N 1.071 121.459 120.400 -0.020 0.000 2.063 836 K HA -0.217 4.102 4.320 -0.001 0.000 0.208 836 K C 1.946 178.476 176.600 -0.117 0.000 1.048 836 K CA 1.467 57.703 56.287 -0.084 0.000 0.928 836 K CB 0.054 32.472 32.500 -0.137 0.000 0.713 836 K HN 0.204 nan 8.250 nan 0.000 0.442 837 E N 0.920 120.978 120.200 -0.237 0.000 2.106 837 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 837 E C 2.022 178.606 176.600 -0.025 0.000 0.984 837 E CA 0.738 56.961 56.400 -0.295 0.000 0.806 837 E CB -0.259 28.903 29.700 -0.897 0.000 0.750 837 E HN 0.276 nan 8.360 nan 0.000 0.458 838 L N 1.652 122.918 121.223 0.072 0.000 2.056 838 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 838 L C 1.930 178.910 176.870 0.184 0.000 1.078 838 L CA 2.091 57.031 54.840 0.167 0.000 0.749 838 L CB -0.574 41.606 42.059 0.202 0.000 0.901 838 L HN -0.049 nan 8.230 nan 0.000 0.433 839 D N -0.720 119.792 120.400 0.186 0.000 2.117 839 D HA -0.270 4.369 4.640 -0.001 0.000 0.197 839 D C 2.392 178.725 176.300 0.055 0.000 0.987 839 D CA 1.427 55.498 54.000 0.120 0.000 0.829 839 D CB -0.126 40.631 40.800 -0.072 0.000 0.961 839 D HN 0.342 nan 8.370 nan 0.000 0.460 840 R N -0.236 120.278 120.500 0.023 0.000 2.096 840 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 840 R C 2.167 178.498 176.300 0.051 0.000 1.127 840 R CA 1.056 57.164 56.100 0.013 0.000 0.968 840 R CB -0.418 29.869 30.300 -0.021 0.000 0.861 840 R HN 0.245 nan 8.270 nan 0.000 0.440 841 I N 1.104 121.724 120.570 0.083 0.000 2.394 841 I HA -0.178 3.992 4.170 -0.001 0.000 0.251 841 I C 1.885 178.062 176.117 0.100 0.000 1.136 841 I CA 1.155 62.516 61.300 0.103 0.000 1.425 841 I CB -0.057 38.023 38.000 0.134 0.000 1.079 841 I HN 0.242 nan 8.210 nan 0.000 0.425 842 I N -0.029 120.608 120.570 0.112 0.000 2.286 842 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 842 I C 2.428 178.595 176.117 0.085 0.000 1.104 842 I CA 1.241 62.610 61.300 0.115 0.000 1.397 842 I CB -0.561 37.535 38.000 0.160 0.000 1.072 842 I HN 0.198 nan 8.210 nan 0.000 0.417 843 A N -0.707 122.151 122.820 0.064 0.000 2.067 843 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 843 A C 2.311 179.918 177.584 0.038 0.000 1.156 843 A CA 0.990 53.051 52.037 0.040 0.000 0.683 843 A CB -1.001 18.009 19.000 0.016 0.000 0.808 843 A HN 0.602 nan 8.150 nan 0.000 0.455 844 C N -0.936 118.391 119.300 0.045 0.000 2.511 844 C HA 0.337 4.796 4.460 -0.001 0.000 0.277 844 C C 2.202 177.220 174.990 0.047 0.000 1.451 844 C CA 1.666 60.709 59.018 0.042 0.000 1.735 844 C CB -1.274 26.496 27.740 0.049 0.000 1.704 844 C HN 0.582 nan 8.230 nan 0.000 0.571 845 K N -0.278 120.154 120.400 0.053 0.000 2.520 845 K HA 0.462 4.781 4.320 -0.001 0.000 0.206 845 K C 0.350 176.980 176.600 0.051 0.000 1.122 845 K CA -0.246 56.073 56.287 0.054 0.000 1.045 845 K CB 0.089 32.628 32.500 0.066 0.000 0.932 845 K HN 0.667 nan 8.250 nan 0.000 0.571 846 R N -1.044 119.484 120.500 0.046 0.000 2.698 846 R HA 0.556 4.895 4.340 -0.001 0.000 0.275 846 R C 0.720 177.039 176.300 0.032 0.000 1.001 846 R CA 0.119 56.244 56.100 0.042 0.000 0.896 846 R CB 1.989 32.319 30.300 0.051 0.000 1.218 846 R HN 0.117 nan 8.270 nan 0.000 0.462 847 K N 0.967 121.384 120.400 0.027 0.000 2.313 847 K HA 0.070 4.389 4.320 -0.001 0.000 0.197 847 K C 0.711 177.322 176.600 0.018 0.000 1.061 847 K CA 0.712 57.011 56.287 0.020 0.000 0.980 847 K CB -0.106 32.405 32.500 0.018 0.000 0.888 847 K HN 0.544 nan 8.250 nan 0.000 0.502 848 N N 1.263 119.976 118.700 0.022 0.000 2.513 848 N HA 0.090 4.829 4.740 -0.001 0.000 0.268 848 N C -1.474 174.048 175.510 0.020 0.000 1.180 848 N CA -1.827 51.235 53.050 0.019 0.000 0.948 848 N CB 1.693 40.193 38.487 0.022 0.000 1.083 848 N HN 0.040 nan 8.380 nan 0.000 0.455 849 P HA -0.055 nan 4.420 nan 0.000 0.218 849 P C 0.682 177.994 177.300 0.019 0.000 1.152 849 P CA 1.198 64.305 63.100 0.011 0.000 0.826 849 P CB 0.178 31.879 31.700 0.002 0.000 0.790 850 T N -0.351 114.214 114.554 0.018 0.000 2.867 850 T HA -0.090 4.259 4.350 -0.001 0.000 0.268 850 T C 2.155 176.877 174.700 0.037 0.000 1.057 850 T CA 1.640 63.753 62.100 0.021 0.000 1.136 850 T CB -0.661 68.214 68.868 0.012 0.000 0.874 850 T HN 0.155 nan 8.240 nan 0.000 0.466 851 S N -0.094 115.630 115.700 0.040 0.000 2.357 851 S HA -0.116 4.354 4.470 -0.001 0.000 0.221 851 S C 2.397 177.043 174.600 0.076 0.000 1.031 851 S CA 1.020 59.253 58.200 0.054 0.000 0.982 851 S CB -0.773 62.456 63.200 0.048 0.000 0.853 851 S HN 0.644 nan 8.310 nan 0.000 0.458 852 C N 0.866 120.208 119.300 0.068 0.000 2.413 852 C HA -0.035 4.424 4.460 -0.001 0.000 0.277 852 C C 3.248 178.313 174.990 0.126 0.000 1.228 852 C CA 1.361 60.430 59.018 0.086 0.000 1.731 852 C CB -1.567 26.203 27.740 0.050 0.000 2.042 852 C HN 0.734 nan 8.230 nan 0.000 0.468 853 S N -0.086 115.671 115.700 0.096 0.000 2.382 853 S HA -0.203 4.266 4.470 -0.001 0.000 0.228 853 S C 2.161 176.874 174.600 0.187 0.000 1.027 853 S CA 1.580 59.856 58.200 0.127 0.000 0.991 853 S CB -0.442 62.796 63.200 0.064 0.000 0.823 853 S HN 0.649 nan 8.310 nan 0.000 0.469 854 R N 0.010 120.593 120.500 0.138 0.000 2.073 854 R HA 0.004 4.343 4.340 -0.001 0.000 0.229 854 R C 2.515 178.938 176.300 0.205 0.000 1.120 854 R CA 1.272 57.462 56.100 0.149 0.000 0.967 854 R CB -0.238 30.116 30.300 0.090 0.000 0.862 854 R HN 0.242 nan 8.270 nan 0.000 0.436 855 R N 0.069 120.673 120.500 0.174 0.000 2.066 855 R HA -0.120 4.219 4.340 -0.001 0.000 0.232 855 R C 1.914 178.310 176.300 0.160 0.000 1.131 855 R CA 1.654 57.846 56.100 0.154 0.000 0.955 855 R CB -1.002 29.382 30.300 0.139 0.000 0.851 855 R HN 0.265 nan 8.270 nan 0.000 0.432 856 F N -0.106 119.888 119.950 0.073 0.000 2.161 856 F HA -0.209 4.317 4.527 -0.001 0.000 0.300 856 F C 1.879 177.709 175.800 0.049 0.000 1.089 856 F CA 1.662 59.681 58.000 0.032 0.000 1.282 856 F CB -0.539 38.477 39.000 0.027 0.000 1.010 856 F HN 0.179 nan 8.300 nan 0.000 0.485 857 Y N 1.145 121.501 120.300 0.093 0.000 2.163 857 Y HA -0.240 4.309 4.550 -0.002 0.000 0.288 857 Y C 2.431 178.301 175.900 -0.051 0.000 1.136 857 Y CA 2.180 60.313 58.100 0.055 0.000 1.147 857 Y CB -0.773 37.745 38.460 0.097 0.000 0.987 857 Y HN 0.194 nan 8.280 nan 0.000 0.509 858 Q N -0.102 119.679 119.800 -0.033 0.000 2.084 858 Q HA -0.178 4.161 4.340 -0.001 0.000 0.202 858 Q C 2.300 178.191 176.000 -0.181 0.000 0.978 858 Q CA 2.012 57.743 55.803 -0.120 0.000 0.844 858 Q CB -0.269 28.485 28.738 0.026 0.000 0.898 858 Q HN 0.503 nan 8.270 nan 0.000 0.426 859 L N 0.447 121.564 121.223 -0.175 0.000 2.056 859 L HA -0.126 4.213 4.340 -0.001 0.000 0.207 859 L C 2.703 179.380 176.870 -0.322 0.000 1.078 859 L CA 1.609 56.337 54.840 -0.187 0.000 0.749 859 L CB -1.149 40.817 42.059 -0.155 0.000 0.901 859 L HN 0.414 nan 8.230 nan 0.000 0.433 860 T N -3.258 110.958 114.554 -0.564 0.000 2.915 860 T HA -0.116 4.233 4.350 -0.001 0.000 0.269 860 T C 1.923 176.503 174.700 -0.200 0.000 1.071 860 T CA 0.576 62.272 62.100 -0.673 0.000 1.132 860 T CB -0.098 68.097 68.868 -1.122 0.000 0.878 860 T HN 0.081 nan 8.240 nan 0.000 0.479 861 K N 0.734 120.973 120.400 -0.269 0.000 2.103 861 K HA 0.154 4.473 4.320 -0.001 0.000 0.204 861 K C 2.218 178.751 176.600 -0.112 0.000 1.052 861 K CA 0.656 56.783 56.287 -0.267 0.000 0.945 861 K CB -0.784 31.391 32.500 -0.541 0.000 0.722 861 K HN 0.339 nan 8.250 nan 0.000 0.443 862 L N 1.435 122.592 121.223 -0.110 0.000 2.017 862 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 862 L C 2.125 179.000 176.870 0.009 0.000 1.073 862 L CA 1.426 56.244 54.840 -0.036 0.000 0.745 862 L CB -0.615 41.435 42.059 -0.015 0.000 0.894 862 L HN 0.053 nan 8.230 nan 0.000 0.432 863 L N -0.501 120.709 121.223 -0.021 0.000 2.012 863 L HA -0.268 4.071 4.340 -0.001 0.000 0.210 863 L C 2.326 179.211 176.870 0.024 0.000 1.073 863 L CA 1.606 56.424 54.840 -0.038 0.000 0.748 863 L CB -0.880 41.179 42.059 -0.000 0.000 0.891 863 L HN 0.299 nan 8.230 nan 0.000 0.431 864 D N -0.450 120.022 120.400 0.120 0.000 2.123 864 D HA -0.180 4.459 4.640 -0.001 0.000 0.196 864 D C 2.383 178.789 176.300 0.176 0.000 0.992 864 D CA 1.731 55.853 54.000 0.204 0.000 0.833 864 D CB -0.212 40.811 40.800 0.372 0.000 0.954 864 D HN 0.372 nan 8.370 nan 0.000 0.455 865 S N -0.140 115.628 115.700 0.113 0.000 2.442 865 S HA -0.117 4.353 4.470 -0.001 0.000 0.236 865 S C 2.127 176.777 174.600 0.083 0.000 1.007 865 S CA 0.759 59.017 58.200 0.097 0.000 0.965 865 S CB -0.510 62.724 63.200 0.057 0.000 0.773 865 S HN 0.101 nan 8.310 nan 0.000 0.504 866 V N 1.748 121.696 119.914 0.057 0.000 2.427 866 V HA -0.139 3.980 4.120 -0.001 0.000 0.248 866 V C 2.978 179.076 176.094 0.008 0.000 1.051 866 V CA 1.673 63.998 62.300 0.042 0.000 1.048 866 V CB -0.798 31.030 31.823 0.008 0.000 0.666 866 V HN 0.462 nan 8.190 nan 0.000 0.456 867 Q N -0.349 119.446 119.800 -0.008 0.000 2.061 867 Q HA -0.166 4.173 4.340 -0.001 0.000 0.204 867 Q C 0.388 176.423 176.000 0.059 0.000 0.984 867 Q CA 2.067 57.855 55.803 -0.025 0.000 0.846 867 Q CB -2.062 26.571 28.738 -0.175 0.000 0.902 867 Q HN 0.505 nan 8.270 nan 0.000 0.421 868 P HA -0.114 nan 4.420 nan 0.000 0.216 868 P C 1.473 178.805 177.300 0.053 0.000 1.150 868 P CA 1.076 64.241 63.100 0.109 0.000 0.837 868 P CB -0.151 31.618 31.700 0.115 0.000 0.786 869 I N -0.712 119.877 120.570 0.030 0.000 2.202 869 I HA -0.239 3.930 4.170 -0.001 0.000 0.242 869 I C 2.338 178.417 176.117 -0.063 0.000 1.091 869 I CA 1.491 62.788 61.300 -0.005 0.000 1.368 869 I CB -0.913 37.087 38.000 -0.001 0.000 1.058 869 I HN -0.091 nan 8.210 nan 0.000 0.410 870 A N 0.832 123.588 122.820 -0.106 0.000 1.940 870 A HA -0.269 4.050 4.320 -0.001 0.000 0.219 870 A C 2.322 179.705 177.584 -0.335 0.000 1.176 870 A CA 1.946 53.807 52.037 -0.293 0.000 0.631 870 A CB -0.539 18.293 19.000 -0.281 0.000 0.814 870 A HN 0.293 nan 8.150 nan 0.000 0.446 871 R N 0.538 121.007 120.500 -0.052 0.000 2.081 871 R HA -0.118 4.222 4.340 -0.001 0.000 0.235 871 R C 1.841 178.193 176.300 0.087 0.000 1.131 871 R CA 2.180 58.339 56.100 0.099 0.000 0.960 871 R CB -0.687 29.677 30.300 0.108 0.000 0.856 871 R HN 0.699 nan 8.270 nan 0.000 0.436 872 E N -0.067 120.162 120.200 0.048 0.000 2.106 872 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 872 E C 2.021 178.689 176.600 0.113 0.000 0.984 872 E CA 1.378 57.828 56.400 0.084 0.000 0.806 872 E CB -0.153 29.580 29.700 0.055 0.000 0.750 872 E HN 0.323 nan 8.360 nan 0.000 0.458 873 L N -0.016 121.215 121.223 0.012 0.000 2.093 873 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 873 L C 2.265 179.222 176.870 0.145 0.000 1.085 873 L CA 1.171 56.030 54.840 0.031 0.000 0.755 873 L CB -0.475 41.517 42.059 -0.111 0.000 0.904 873 L HN 0.210 nan 8.230 nan 0.000 0.435 874 H N -1.206 117.916 119.070 0.086 0.000 2.321 874 H HA -0.228 4.327 4.556 -0.001 0.000 0.300 874 H C 2.366 177.806 175.328 0.187 0.000 1.087 874 H CA 1.318 57.421 56.048 0.091 0.000 1.319 874 H CB 0.229 29.992 29.762 0.002 0.000 1.379 874 H HN 0.193 nan 8.280 nan 0.000 0.501 875 Q N 0.401 120.385 119.800 0.307 0.000 2.079 875 Q HA -0.152 4.187 4.340 -0.001 0.000 0.200 875 Q C 2.003 178.206 176.000 0.339 0.000 0.974 875 Q CA 1.502 57.471 55.803 0.276 0.000 0.840 875 Q CB -0.429 28.431 28.738 0.203 0.000 0.898 875 Q HN 0.462 nan 8.270 nan 0.000 0.430 876 F N -0.099 119.964 119.950 0.188 0.000 2.102 876 F HA -0.185 4.341 4.527 -0.001 0.000 0.298 876 F C 2.338 178.273 175.800 0.225 0.000 1.105 876 F CA 2.025 60.133 58.000 0.181 0.000 1.239 876 F CB -0.751 38.336 39.000 0.145 0.000 0.991 876 F HN 0.145 nan 8.300 nan 0.000 0.474 877 T N -0.415 114.436 114.554 0.495 0.000 2.867 877 T HA -0.206 4.143 4.350 -0.001 0.000 0.268 877 T C 1.812 176.679 174.700 0.279 0.000 1.057 877 T CA 1.419 63.791 62.100 0.453 0.000 1.136 877 T CB -0.697 68.490 68.868 0.532 0.000 0.874 877 T HN 0.342 nan 8.240 nan 0.000 0.466 878 F N 2.203 122.236 119.950 0.138 0.000 2.075 878 F HA -0.043 4.483 4.527 -0.002 0.000 0.297 878 F C 1.996 177.776 175.800 -0.034 0.000 1.113 878 F CA 1.799 59.822 58.000 0.037 0.000 1.218 878 F CB -0.523 38.510 39.000 0.054 0.000 0.984 878 F HN 0.118 nan 8.300 nan 0.000 0.472 879 D N 0.564 120.926 120.400 -0.063 0.000 2.149 879 D HA -0.187 4.452 4.640 -0.001 0.000 0.198 879 D C 2.245 178.380 176.300 -0.276 0.000 0.990 879 D CA 1.413 55.284 54.000 -0.214 0.000 0.839 879 D CB -0.666 40.084 40.800 -0.083 0.000 0.948 879 D HN 0.334 nan 8.370 nan 0.000 0.460 880 L N 0.561 121.661 121.223 -0.205 0.000 2.093 880 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 880 L C 2.039 178.841 176.870 -0.113 0.000 1.085 880 L CA 1.120 55.912 54.840 -0.081 0.000 0.755 880 L CB -0.587 41.535 42.059 0.105 0.000 0.904 880 L HN -0.008 nan 8.230 nan 0.000 0.435 881 L N -0.704 120.284 121.223 -0.390 0.000 2.027 881 L HA -0.164 4.175 4.340 -0.001 0.000 0.206 881 L C 2.357 178.930 176.870 -0.495 0.000 1.074 881 L CA 1.634 55.999 54.840 -0.792 0.000 0.745 881 L CB -0.650 40.864 42.059 -0.908 0.000 0.898 881 L HN 0.197 nan 8.230 nan 0.000 0.433 882 I N 0.633 120.900 120.570 -0.505 0.000 2.151 882 I HA -0.267 3.902 4.170 -0.001 0.000 0.243 882 I C 1.724 177.659 176.117 -0.304 0.000 1.080 882 I CA 1.799 62.871 61.300 -0.380 0.000 1.339 882 I CB -1.446 36.298 38.000 -0.426 0.000 1.039 882 I HN 0.492 nan 8.210 nan 0.000 0.409 883 K N 0.269 120.456 120.400 -0.355 0.000 2.593 883 K HA 0.213 4.533 4.320 -0.001 0.000 0.208 883 K C 1.163 177.464 176.600 -0.498 0.000 1.051 883 K CA 0.251 56.232 56.287 -0.511 0.000 1.111 883 K CB -0.408 31.932 32.500 -0.268 0.000 0.849 883 K HN 0.163 nan 8.250 nan 0.000 0.479 884 S N 0.635 116.120 115.700 -0.358 0.000 2.400 884 S HA -0.266 4.203 4.470 -0.001 0.000 0.232 884 S C 1.751 176.295 174.600 -0.093 0.000 1.025 884 S CA 1.291 59.447 58.200 -0.073 0.000 0.993 884 S CB -0.944 62.351 63.200 0.159 0.000 0.808 884 S HN 0.774 nan 8.310 nan 0.000 0.478 885 H N 0.333 119.428 119.070 0.042 0.000 2.495 885 H HA 0.276 4.832 4.556 -0.001 0.000 0.287 885 H C 1.712 177.060 175.328 0.032 0.000 1.033 885 H CA 1.045 57.112 56.048 0.032 0.000 1.307 885 H CB -0.373 29.396 29.762 0.011 0.000 1.401 885 H HN 0.290 nan 8.280 nan 0.000 0.555 886 M N 1.050 120.599 119.600 -0.085 0.000 2.509 886 M HA 0.138 4.617 4.480 -0.001 0.000 0.250 886 M C 1.132 177.450 176.300 0.030 0.000 1.132 886 M CA 0.468 55.787 55.300 0.032 0.000 1.080 886 M CB 0.577 33.176 32.600 -0.001 0.000 1.408 886 M HN 0.460 nan 8.290 nan 0.000 0.484 887 V N -3.921 116.013 119.914 0.034 0.000 3.380 887 V HA 0.325 4.444 4.120 -0.001 0.000 0.307 887 V C 0.557 176.713 176.094 0.105 0.000 1.434 887 V CA -0.177 62.193 62.300 0.116 0.000 1.075 887 V CB -0.215 31.756 31.823 0.247 0.000 0.954 887 V HN 0.388 nan 8.190 nan 0.000 0.444 888 S N -0.421 115.316 115.700 0.062 0.000 3.749 888 S HA -0.128 4.341 4.470 -0.001 0.000 0.348 888 S C 0.087 174.684 174.600 -0.006 0.000 1.045 888 S CA 0.756 58.979 58.200 0.039 0.000 1.051 888 S CB -1.818 61.405 63.200 0.039 0.000 0.898 888 S HN 0.770 nan 8.310 nan 0.000 0.472 889 V N 1.904 121.814 119.914 -0.007 0.000 2.384 889 V HA 0.341 4.460 4.120 -0.001 0.000 0.287 889 V C 0.092 176.177 176.094 -0.015 0.000 1.020 889 V CA -0.809 61.436 62.300 -0.092 0.000 0.850 889 V CB 1.743 33.476 31.823 -0.151 0.000 0.987 889 V HN 0.288 nan 8.190 nan 0.000 0.436 890 D N 4.225 124.573 120.400 -0.086 0.000 2.264 890 D HA 0.414 5.053 4.640 -0.001 0.000 0.250 890 D C -0.652 175.577 176.300 -0.119 0.000 1.113 890 D CA 0.254 54.240 54.000 -0.023 0.000 0.871 890 D CB 1.166 41.946 40.800 -0.034 0.000 1.167 890 D HN 0.269 nan 8.370 nan 0.000 0.447 891 F N 2.355 122.293 119.950 -0.021 0.000 2.426 891 F HA 0.332 4.858 4.527 -0.001 0.000 0.348 891 F C -1.672 174.118 175.800 -0.016 0.000 1.124 891 F CA -1.907 56.084 58.000 -0.016 0.000 1.008 891 F CB 1.466 40.463 39.000 -0.005 0.000 1.139 891 F HN 0.071 nan 8.300 nan 0.000 0.452 892 P HA 0.045 nan 4.420 nan 0.000 0.271 892 P C 0.923 178.264 177.300 0.067 0.000 1.244 892 P CA -0.217 62.913 63.100 0.050 0.000 0.793 892 P CB 0.744 32.443 31.700 -0.002 0.000 0.984 893 E N 0.479 120.698 120.200 0.031 0.000 2.021 893 E HA -0.232 4.117 4.350 -0.001 0.000 0.200 893 E C 1.596 178.202 176.600 0.009 0.000 1.015 893 E CA 1.699 58.113 56.400 0.022 0.000 0.824 893 E CB -0.233 29.471 29.700 0.007 0.000 0.762 893 E HN 0.356 nan 8.360 nan 0.000 0.454 894 M N -0.308 119.280 119.600 -0.020 0.000 2.117 894 M HA -0.201 4.278 4.480 -0.001 0.000 0.262 894 M C 2.498 178.759 176.300 -0.064 0.000 1.065 894 M CA 1.213 56.482 55.300 -0.052 0.000 1.114 894 M CB -0.282 32.265 32.600 -0.090 0.000 1.361 894 M HN 0.241 nan 8.290 nan 0.000 0.408 895 M N 0.262 119.832 119.600 -0.050 0.000 2.080 895 M HA -0.146 4.333 4.480 -0.001 0.000 0.260 895 M C 2.562 178.923 176.300 0.103 0.000 1.068 895 M CA 1.983 57.279 55.300 -0.008 0.000 1.109 895 M CB -1.406 31.245 32.600 0.085 0.000 1.342 895 M HN 0.363 nan 8.290 nan 0.000 0.405 896 A N -0.296 122.593 122.820 0.116 0.000 1.908 896 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 896 A C 2.149 179.748 177.584 0.025 0.000 1.181 896 A CA 2.083 54.148 52.037 0.047 0.000 0.627 896 A CB -0.805 18.223 19.000 0.048 0.000 0.818 896 A HN 0.619 nan 8.150 nan 0.000 0.445 897 E N -0.325 119.893 120.200 0.030 0.000 2.028 897 E HA -0.143 4.206 4.350 -0.001 0.000 0.191 897 E C 1.922 178.556 176.600 0.058 0.000 0.988 897 E CA 1.212 57.631 56.400 0.031 0.000 0.799 897 E CB -0.199 29.510 29.700 0.015 0.000 0.755 897 E HN 0.656 nan 8.360 nan 0.000 0.447 898 I N 0.954 121.560 120.570 0.059 0.000 2.286 898 I HA -0.255 3.914 4.170 -0.001 0.000 0.248 898 I C 2.274 178.524 176.117 0.223 0.000 1.115 898 I CA 0.876 62.251 61.300 0.124 0.000 1.392 898 I CB -0.114 37.931 38.000 0.075 0.000 1.065 898 I HN 0.207 nan 8.210 nan 0.000 0.418 899 I N 0.279 120.984 120.570 0.226 0.000 2.676 899 I HA -0.193 3.976 4.170 -0.001 0.000 0.259 899 I C 2.397 178.655 176.117 0.235 0.000 1.194 899 I CA 1.284 62.751 61.300 0.278 0.000 1.473 899 I CB -0.229 37.924 38.000 0.256 0.000 1.096 899 I HN 0.291 nan 8.210 nan 0.000 0.443 900 S N -0.858 114.932 115.700 0.149 0.000 2.503 900 S HA 0.099 4.568 4.470 -0.001 0.000 0.215 900 S C 1.565 176.248 174.600 0.137 0.000 1.003 900 S CA 0.026 58.317 58.200 0.152 0.000 0.910 900 S CB 0.164 63.401 63.200 0.063 0.000 0.790 900 S HN 0.189 nan 8.310 nan 0.000 0.514 901 V N 0.922 120.907 119.914 0.118 0.000 2.806 901 V HA 0.118 4.237 4.120 -0.001 0.000 0.239 901 V C 2.486 178.649 176.094 0.115 0.000 1.113 901 V CA 0.594 62.952 62.300 0.098 0.000 1.137 901 V CB -0.184 31.685 31.823 0.077 0.000 0.865 901 V HN 0.308 nan 8.190 nan 0.000 0.482 902 Q N -0.036 119.858 119.800 0.156 0.000 2.165 902 Q HA 0.078 4.418 4.340 -0.001 0.000 0.197 902 Q C 2.353 178.452 176.000 0.166 0.000 0.952 902 Q CA 1.056 56.996 55.803 0.228 0.000 0.848 902 Q CB -0.549 28.351 28.738 0.270 0.000 0.931 902 Q HN 0.472 nan 8.270 nan 0.000 0.470 903 V N 2.301 122.297 119.914 0.137 0.000 2.332 903 V HA -0.197 3.922 4.120 -0.001 0.000 0.248 903 V C -0.723 175.292 176.094 -0.132 0.000 1.055 903 V CA 2.053 64.346 62.300 -0.011 0.000 1.038 903 V CB -1.750 30.147 31.823 0.123 0.000 0.651 903 V HN 0.208 nan 8.190 nan 0.000 0.450 904 P HA -0.143 nan 4.420 nan 0.000 0.219 904 P C 1.483 178.672 177.300 -0.185 0.000 1.146 904 P CA 1.306 64.253 63.100 -0.255 0.000 0.808 904 P CB -0.077 31.532 31.700 -0.152 0.000 0.779 905 K N -0.938 119.394 120.400 -0.113 0.000 2.211 905 K HA -0.026 4.293 4.320 -0.001 0.000 0.203 905 K C 1.943 178.422 176.600 -0.202 0.000 1.050 905 K CA 0.995 57.207 56.287 -0.126 0.000 0.945 905 K CB -0.372 32.083 32.500 -0.075 0.000 0.732 905 K HN 0.221 nan 8.250 nan 0.000 0.451 906 I N 0.878 121.305 120.570 -0.238 0.000 2.277 906 I HA -0.217 3.953 4.170 -0.001 0.000 0.243 906 I C 2.067 178.065 176.117 -0.199 0.000 1.094 906 I CA 0.963 62.103 61.300 -0.267 0.000 1.393 906 I CB -0.195 37.589 38.000 -0.361 0.000 1.078 906 I HN 0.056 nan 8.210 nan 0.000 0.417 907 L N 0.604 121.698 121.223 -0.215 0.000 2.191 907 L HA -0.161 4.178 4.340 -0.001 0.000 0.212 907 L C 2.539 179.313 176.870 -0.159 0.000 1.103 907 L CA 1.510 56.237 54.840 -0.187 0.000 0.769 907 L CB -0.648 41.239 42.059 -0.287 0.000 0.908 907 L HN 0.370 nan 8.230 nan 0.000 0.438 908 S N -0.989 114.612 115.700 -0.165 0.000 2.593 908 S HA 0.163 4.632 4.470 -0.001 0.000 0.217 908 S C 1.521 176.063 174.600 -0.097 0.000 0.966 908 S CA 0.387 58.513 58.200 -0.122 0.000 0.914 908 S CB 0.496 63.627 63.200 -0.115 0.000 0.776 908 S HN 0.542 nan 8.310 nan 0.000 0.523 909 G N 1.404 110.139 108.800 -0.108 0.000 2.175 909 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.244 909 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.244 909 G C 0.758 175.595 174.900 -0.106 0.000 0.982 909 G CA 0.366 45.411 45.100 -0.092 0.000 0.641 909 G HN 0.514 nan 8.290 nan 0.000 0.527 910 K N -0.683 119.640 120.400 -0.128 0.000 2.228 910 K HA 0.287 4.606 4.320 -0.001 0.000 0.202 910 K C 0.678 177.160 176.600 -0.195 0.000 1.051 910 K CA 1.137 57.343 56.287 -0.134 0.000 0.960 910 K CB 0.423 32.851 32.500 -0.119 0.000 0.743 910 K HN 0.313 nan 8.250 nan 0.000 0.458 911 V N 1.952 121.708 119.914 -0.264 0.000 2.487 911 V HA 0.269 4.388 4.120 -0.001 0.000 0.298 911 V C -0.649 175.286 176.094 -0.266 0.000 1.028 911 V CA -0.859 61.211 62.300 -0.384 0.000 0.860 911 V CB 1.742 33.123 31.823 -0.737 0.000 0.991 911 V HN 0.053 nan 8.190 nan 0.000 0.427 912 K N 4.729 125.005 120.400 -0.207 0.000 2.426 912 K HA 0.606 4.925 4.320 -0.001 0.000 0.251 912 K C -2.901 173.633 176.600 -0.110 0.000 0.941 912 K CA -1.915 54.302 56.287 -0.117 0.000 0.808 912 K CB 2.778 35.245 32.500 -0.055 0.000 1.265 912 K HN 0.333 nan 8.250 nan 0.000 0.432 913 P HA 0.166 nan 4.420 nan 0.000 0.272 913 P C -0.697 176.488 177.300 -0.192 0.000 1.230 913 P CA -0.191 62.785 63.100 -0.207 0.000 0.788 913 P CB 0.509 31.970 31.700 -0.397 0.000 0.949 914 I N 2.221 122.650 120.570 -0.235 0.000 2.330 914 I HA 0.248 4.417 4.170 -0.001 0.000 0.286 914 I C -0.248 175.700 176.117 -0.282 0.000 1.025 914 I CA -0.581 60.616 61.300 -0.170 0.000 1.197 914 I CB 0.123 38.048 38.000 -0.125 0.000 1.358 914 I HN 0.283 nan 8.210 nan 0.000 0.467 915 Y N 4.646 124.888 120.300 -0.097 0.000 2.320 915 Y HA 0.248 4.797 4.550 -0.002 0.000 0.324 915 Y C 0.772 176.598 175.900 -0.123 0.000 1.190 915 Y CA -0.121 57.948 58.100 -0.051 0.000 1.215 915 Y CB 0.932 39.410 38.460 0.030 0.000 1.221 915 Y HN 0.409 nan 8.280 nan 0.000 0.486 916 F N -0.530 119.487 119.950 0.112 0.000 2.179 916 F HA -0.051 4.475 4.527 -0.001 0.000 0.292 916 F C 1.100 176.783 175.800 -0.196 0.000 1.089 916 F CA 0.969 58.913 58.000 -0.093 0.000 1.295 916 F CB 0.113 38.967 39.000 -0.244 0.000 1.041 916 F HN 0.438 nan 8.300 nan 0.000 0.487 917 H N -0.702 118.554 119.070 0.311 0.000 2.502 917 H HA 0.344 4.900 4.556 -0.001 0.000 0.338 917 H C 0.040 175.430 175.328 0.102 0.000 1.155 917 H CA -0.418 55.741 56.048 0.186 0.000 1.237 917 H CB 1.215 31.060 29.762 0.138 0.000 1.534 917 H HN -0.069 nan 8.280 nan 0.000 0.523 918 T N 0.000 114.658 114.554 0.174 0.000 3.816 918 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 918 T CA 0.000 62.132 62.100 0.054 0.000 1.349 918 T CB 0.000 68.898 68.868 0.050 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658