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 2pkl_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 0.000 176.026 176.000 0.043 0.000 1.003 670 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 670 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 671 P HA 0.248 nan 4.420 nan 0.000 0.228 671 P C 0.583 177.927 177.300 0.075 0.000 1.764 671 P CA -0.294 62.849 63.100 0.071 0.000 0.929 671 P CB 0.202 31.936 31.700 0.058 0.000 1.675 672 I N -0.478 120.139 120.570 0.079 0.000 2.127 672 I HA -0.248 3.740 4.170 -0.304 0.000 0.241 672 I C 2.079 178.256 176.117 0.099 0.000 1.075 672 I CA 1.270 62.614 61.300 0.074 0.000 1.334 672 I CB -1.399 36.643 38.000 0.070 0.000 1.040 672 I HN 0.037 nan 8.210 nan 0.000 0.405 673 F N 1.888 121.820 119.950 -0.029 0.000 2.069 673 F HA -0.253 4.091 4.527 -0.305 0.000 0.298 673 F C 2.275 178.066 175.800 -0.015 0.000 1.113 673 F CA 1.717 59.689 58.000 -0.046 0.000 1.214 673 F CB -0.502 38.447 39.000 -0.085 0.000 0.978 673 F HN -0.053 nan 8.300 nan 0.000 0.474 674 L N 0.537 121.765 121.223 0.008 0.000 2.131 674 L HA -0.223 3.935 4.340 -0.304 0.000 0.210 674 L C 2.176 178.995 176.870 -0.085 0.000 1.092 674 L CA 1.309 56.101 54.840 -0.080 0.000 0.759 674 L CB -1.533 40.552 42.059 0.044 0.000 0.903 674 L HN 0.143 nan 8.230 nan 0.000 0.435 675 N N -0.104 118.574 118.700 -0.037 0.000 2.043 675 N HA -0.154 4.403 4.740 -0.304 0.000 0.193 675 N C 1.972 177.451 175.510 -0.052 0.000 1.037 675 N CA 1.630 54.667 53.050 -0.022 0.000 0.851 675 N CB -0.467 38.022 38.487 0.002 0.000 1.027 675 N HN 0.147 nan 8.380 nan 0.000 0.422 676 V N 1.777 121.636 119.914 -0.092 0.000 2.287 676 V HA -0.196 3.741 4.120 -0.304 0.000 0.248 676 V C 2.422 178.438 176.094 -0.131 0.000 1.053 676 V CA 1.278 63.514 62.300 -0.107 0.000 1.027 676 V CB -0.627 31.119 31.823 -0.129 0.000 0.646 676 V HN 0.260 nan 8.190 nan 0.000 0.447 677 L N -0.243 120.841 121.223 -0.232 0.000 2.083 677 L HA -0.185 3.973 4.340 -0.304 0.000 0.209 677 L C 2.601 179.461 176.870 -0.017 0.000 1.083 677 L CA 1.727 56.475 54.840 -0.153 0.000 0.752 677 L CB -0.698 41.201 42.059 -0.267 0.000 0.899 677 L HN 0.412 nan 8.230 nan 0.000 0.433 678 E N 0.195 120.379 120.200 -0.026 0.000 2.152 678 E HA -0.140 4.028 4.350 -0.304 0.000 0.192 678 E C 2.270 178.893 176.600 0.037 0.000 0.983 678 E CA 0.982 57.394 56.400 0.021 0.000 0.818 678 E CB -0.078 29.631 29.700 0.017 0.000 0.758 678 E HN 0.494 nan 8.360 nan 0.000 0.467 679 A N 1.803 124.636 122.820 0.023 0.000 1.898 679 A HA -0.062 4.076 4.320 -0.304 0.000 0.214 679 A C 2.216 179.836 177.584 0.059 0.000 1.183 679 A CA 0.759 52.816 52.037 0.033 0.000 0.622 679 A CB -0.549 18.460 19.000 0.016 0.000 0.824 679 A HN 0.360 nan 8.150 nan 0.000 0.444 680 I N -2.333 118.280 120.570 0.072 0.000 3.684 680 I HA 0.196 4.184 4.170 -0.304 0.000 0.304 680 I C 0.458 176.739 176.117 0.273 0.000 1.278 680 I CA -0.050 61.328 61.300 0.131 0.000 1.272 680 I CB -0.229 37.808 38.000 0.062 0.000 1.029 680 I HN 0.084 nan 8.210 nan 0.000 0.458 681 E N 3.834 124.161 120.200 0.211 0.000 2.415 681 E HA 0.200 4.367 4.350 -0.304 0.000 0.260 681 E C -2.157 174.520 176.600 0.128 0.000 1.016 681 E CA -1.889 54.618 56.400 0.180 0.000 0.924 681 E CB 0.204 29.974 29.700 0.118 0.000 0.961 681 E HN 0.228 nan 8.360 nan 0.000 0.459 682 P HA 0.106 nan 4.420 nan 0.000 0.264 682 P C -0.052 177.284 177.300 0.059 0.000 1.193 682 P CA 0.185 63.342 63.100 0.095 0.000 0.763 682 P CB 0.996 32.701 31.700 0.009 0.000 0.810 683 G N 1.972 110.827 108.800 0.091 0.000 2.516 683 G HA2 0.271 4.049 3.960 -0.304 0.000 0.276 683 G HA3 0.271 4.049 3.960 -0.304 0.000 0.276 683 G C -0.351 174.538 174.900 -0.017 0.000 1.390 683 G CA -0.602 44.526 45.100 0.047 0.000 1.050 683 G HN 0.383 nan 8.290 nan 0.000 0.519 684 V N -0.781 119.129 119.914 -0.007 0.000 2.763 684 V HA 0.277 4.215 4.120 -0.304 0.000 0.306 684 V C 0.206 176.258 176.094 -0.069 0.000 1.059 684 V CA 0.016 62.304 62.300 -0.019 0.000 1.138 684 V CB 1.186 33.019 31.823 0.017 0.000 0.940 684 V HN 0.368 nan 8.190 nan 0.000 0.489 685 V N 3.699 123.561 119.914 -0.087 0.000 2.525 685 V HA 0.315 4.253 4.120 -0.304 0.000 0.299 685 V C -0.221 175.846 176.094 -0.045 0.000 1.034 685 V CA -0.587 61.639 62.300 -0.124 0.000 0.863 685 V CB 1.802 33.466 31.823 -0.265 0.000 0.999 685 V HN 1.013 nan 8.190 nan 0.000 0.423 686 C N 3.281 122.569 119.300 -0.020 0.000 2.401 686 C HA 0.582 4.860 4.460 -0.304 0.000 0.365 686 C C 1.723 176.709 174.990 -0.006 0.000 1.250 686 C CA 0.142 59.157 59.018 -0.004 0.000 2.131 686 C CB 1.033 28.779 27.740 0.010 0.000 2.445 686 C HN 1.032 nan 8.230 nan 0.000 0.550 687 A N 1.651 124.470 122.820 -0.002 0.000 2.169 687 A HA 0.409 4.546 4.320 -0.304 0.000 0.212 687 A C 1.761 179.356 177.584 0.017 0.000 1.153 687 A CA 1.043 53.077 52.037 -0.006 0.000 0.756 687 A CB -0.778 18.209 19.000 -0.023 0.000 0.813 687 A HN 2.079 nan 8.150 nan 0.000 0.471 688 G N -1.057 107.761 108.800 0.030 0.000 2.147 688 G HA2 -0.299 3.479 3.960 -0.304 0.000 0.244 688 G HA3 -0.299 3.479 3.960 -0.304 0.000 0.244 688 G C 0.059 174.985 174.900 0.042 0.000 1.005 688 G CA 0.504 45.618 45.100 0.024 0.000 0.713 688 G HN 1.023 nan 8.290 nan 0.000 0.515 689 H N 0.641 119.694 119.070 -0.029 0.000 2.722 689 H HA 0.463 4.837 4.556 -0.303 0.000 0.328 689 H C 0.190 175.507 175.328 -0.018 0.000 1.067 689 H CA 0.078 56.111 56.048 -0.026 0.000 1.447 689 H CB 1.011 30.762 29.762 -0.018 0.000 1.469 689 H HN 0.160 nan 8.280 nan 0.000 0.544 690 D N 3.593 123.639 120.400 -0.590 0.000 2.483 690 D HA 0.006 4.464 4.640 -0.304 0.000 0.220 690 D C -0.030 175.939 176.300 -0.552 0.000 1.173 690 D CA -0.274 53.476 54.000 -0.416 0.000 0.964 690 D CB -0.232 40.410 40.800 -0.263 0.000 1.046 690 D HN 0.499 nan 8.370 nan 0.000 0.517 691 N N 2.846 121.365 118.700 -0.300 0.000 2.668 691 N HA -0.125 4.433 4.740 -0.304 0.000 0.201 691 N C 0.725 176.193 175.510 -0.069 0.000 1.408 691 N CA 0.224 53.221 53.050 -0.088 0.000 0.905 691 N CB -0.147 38.371 38.487 0.053 0.000 1.093 691 N HN 0.629 nan 8.380 nan 0.000 0.453 692 N N -0.229 118.399 118.700 -0.119 0.000 2.368 692 N HA -0.015 4.543 4.740 -0.304 0.000 0.178 692 N C -0.348 175.128 175.510 -0.057 0.000 1.076 692 N CA -0.061 52.948 53.050 -0.069 0.000 0.889 692 N CB 0.460 38.906 38.487 -0.069 0.000 1.040 692 N HN 0.105 nan 8.380 nan 0.000 0.463 693 Q N 1.919 121.667 119.800 -0.087 0.000 2.288 693 Q HA 0.298 4.456 4.340 -0.304 0.000 0.254 693 Q C -2.346 173.666 176.000 0.020 0.000 0.932 693 Q CA -1.573 54.206 55.803 -0.041 0.000 0.902 693 Q CB 1.029 29.727 28.738 -0.066 0.000 1.203 693 Q HN 0.204 nan 8.270 nan 0.000 0.415 694 P HA -0.052 nan 4.420 nan 0.000 0.265 694 P C -0.759 176.609 177.300 0.113 0.000 1.193 694 P CA 0.074 63.217 63.100 0.071 0.000 0.765 694 P CB 0.443 32.181 31.700 0.063 0.000 0.823 695 D N 1.840 122.334 120.400 0.157 0.000 2.422 695 D HA 0.017 4.475 4.640 -0.304 0.000 0.263 695 D C 0.626 177.004 176.300 0.129 0.000 1.334 695 D CA 0.668 54.760 54.000 0.152 0.000 1.105 695 D CB -0.141 40.780 40.800 0.202 0.000 1.107 695 D HN 0.303 nan 8.370 nan 0.000 0.522 696 S N 0.716 116.478 115.700 0.103 0.000 2.745 696 S HA 0.316 4.603 4.470 -0.304 0.000 0.292 696 S C 0.955 175.627 174.600 0.121 0.000 1.133 696 S CA -0.868 57.399 58.200 0.113 0.000 0.998 696 S CB 1.364 64.628 63.200 0.106 0.000 1.087 696 S HN 0.232 nan 8.310 nan 0.000 0.551 697 F N 1.712 121.666 119.950 0.006 0.000 2.051 697 F HA 0.044 4.388 4.527 -0.305 0.000 0.296 697 F C 2.554 178.371 175.800 0.028 0.000 1.122 697 F CA 1.909 59.916 58.000 0.010 0.000 1.201 697 F CB -1.264 37.748 39.000 0.019 0.000 0.978 697 F HN 0.752 nan 8.300 nan 0.000 0.472 698 A N 0.442 123.191 122.820 -0.118 0.000 1.917 698 A HA -0.133 4.005 4.320 -0.304 0.000 0.219 698 A C 2.424 179.913 177.584 -0.158 0.000 1.182 698 A CA 2.347 54.261 52.037 -0.206 0.000 0.633 698 A CB -1.649 17.334 19.000 -0.027 0.000 0.819 698 A HN 0.573 nan 8.150 nan 0.000 0.448 699 A N -0.551 122.239 122.820 -0.051 0.000 1.897 699 A HA 0.063 4.201 4.320 -0.304 0.000 0.215 699 A C 2.190 179.779 177.584 0.008 0.000 1.181 699 A CA 1.342 53.388 52.037 0.015 0.000 0.620 699 A CB -0.518 18.536 19.000 0.090 0.000 0.821 699 A HN 0.465 nan 8.150 nan 0.000 0.443 700 L N -0.566 120.624 121.223 -0.055 0.000 2.005 700 L HA -0.149 4.008 4.340 -0.304 0.000 0.207 700 L C 2.505 179.284 176.870 -0.151 0.000 1.072 700 L CA 0.807 55.583 54.840 -0.106 0.000 0.744 700 L CB -0.511 41.499 42.059 -0.082 0.000 0.895 700 L HN 0.289 nan 8.230 nan 0.000 0.433 701 L N -0.623 120.448 121.223 -0.255 0.000 2.083 701 L HA -0.163 3.995 4.340 -0.304 0.000 0.209 701 L C 2.697 179.376 176.870 -0.317 0.000 1.083 701 L CA 1.548 56.200 54.840 -0.312 0.000 0.752 701 L CB -1.181 40.594 42.059 -0.472 0.000 0.899 701 L HN 0.248 nan 8.230 nan 0.000 0.433 702 S N -0.345 115.194 115.700 -0.269 0.000 2.383 702 S HA -0.142 4.146 4.470 -0.304 0.000 0.229 702 S C 2.153 176.650 174.600 -0.172 0.000 1.030 702 S CA 1.418 59.484 58.200 -0.223 0.000 1.002 702 S CB 0.008 63.129 63.200 -0.132 0.000 0.829 702 S HN 0.420 nan 8.310 nan 0.000 0.467 703 S N 1.398 117.028 115.700 -0.117 0.000 2.406 703 S HA 0.144 4.432 4.470 -0.304 0.000 0.228 703 S C 1.729 176.230 174.600 -0.165 0.000 1.020 703 S CA 0.604 58.760 58.200 -0.073 0.000 0.965 703 S CB -0.251 62.961 63.200 0.019 0.000 0.798 703 S HN 0.371 nan 8.310 nan 0.000 0.488 704 L N 1.540 122.613 121.223 -0.251 0.000 2.156 704 L HA -0.074 4.084 4.340 -0.304 0.000 0.208 704 L C 2.006 178.725 176.870 -0.250 0.000 1.095 704 L CA 0.999 55.647 54.840 -0.321 0.000 0.770 704 L CB -0.617 41.186 42.059 -0.427 0.000 0.914 704 L HN 0.385 nan 8.230 nan 0.000 0.439 705 N N -0.445 118.081 118.700 -0.290 0.000 2.188 705 N HA -0.222 4.336 4.740 -0.304 0.000 0.184 705 N C 1.741 177.134 175.510 -0.195 0.000 1.018 705 N CA 0.749 53.609 53.050 -0.316 0.000 0.858 705 N CB 0.081 38.226 38.487 -0.570 0.000 0.989 705 N HN 0.208 nan 8.380 nan 0.000 0.426 706 E N 1.499 121.604 120.200 -0.158 0.000 2.047 706 E HA -0.136 4.032 4.350 -0.304 0.000 0.191 706 E C 1.841 178.394 176.600 -0.078 0.000 0.987 706 E CA 0.671 57.013 56.400 -0.096 0.000 0.799 706 E CB -0.348 29.311 29.700 -0.067 0.000 0.752 706 E HN 0.180 nan 8.360 nan 0.000 0.449 707 L N 0.204 121.373 121.223 -0.091 0.000 2.013 707 L HA -0.067 4.091 4.340 -0.304 0.000 0.212 707 L C 2.206 179.046 176.870 -0.051 0.000 1.073 707 L CA 2.636 57.434 54.840 -0.071 0.000 0.753 707 L CB -1.201 40.797 42.059 -0.101 0.000 0.890 707 L HN 0.260 nan 8.230 nan 0.000 0.432 708 G N -1.329 107.434 108.800 -0.061 0.000 2.421 708 G HA2 -0.353 3.424 3.960 -0.304 0.000 0.216 708 G HA3 -0.353 3.424 3.960 -0.304 0.000 0.216 708 G C 1.462 176.314 174.900 -0.079 0.000 1.171 708 G CA 0.899 45.984 45.100 -0.025 0.000 0.775 708 G HN 0.531 nan 8.290 nan 0.000 0.543 709 E N 0.518 120.659 120.200 -0.098 0.000 2.038 709 E HA -0.118 4.050 4.350 -0.304 0.000 0.195 709 E C 2.612 179.184 176.600 -0.047 0.000 1.000 709 E CA 1.186 57.528 56.400 -0.097 0.000 0.803 709 E CB -0.190 29.465 29.700 -0.075 0.000 0.750 709 E HN 0.423 nan 8.360 nan 0.000 0.448 710 R N -0.063 120.426 120.500 -0.018 0.000 2.070 710 R HA -0.163 3.995 4.340 -0.304 0.000 0.233 710 R C 2.644 178.994 176.300 0.083 0.000 1.137 710 R CA 1.744 57.865 56.100 0.034 0.000 0.945 710 R CB -0.434 29.879 30.300 0.022 0.000 0.845 710 R HN 0.350 nan 8.270 nan 0.000 0.430 711 Q N 0.660 120.475 119.800 0.025 0.000 2.291 711 Q HA -0.142 4.016 4.340 -0.304 0.000 0.206 711 Q C 1.940 177.985 176.000 0.074 0.000 0.976 711 Q CA 0.781 56.598 55.803 0.024 0.000 0.875 711 Q CB 0.075 28.813 28.738 0.000 0.000 0.927 711 Q HN 0.155 nan 8.270 nan 0.000 0.450 712 L N -0.493 120.746 121.223 0.027 0.000 2.141 712 L HA -0.111 4.047 4.340 -0.304 0.000 0.209 712 L C 1.920 178.809 176.870 0.032 0.000 1.094 712 L CA 1.236 56.070 54.840 -0.010 0.000 0.763 712 L CB -0.370 41.598 42.059 -0.152 0.000 0.908 712 L HN 0.047 nan 8.230 nan 0.000 0.437 713 V N -0.617 119.333 119.914 0.060 0.000 2.343 713 V HA -0.318 3.619 4.120 -0.304 0.000 0.247 713 V C 2.436 178.558 176.094 0.046 0.000 1.051 713 V CA 2.028 64.352 62.300 0.039 0.000 1.036 713 V CB -0.932 30.907 31.823 0.028 0.000 0.654 713 V HN 0.522 nan 8.190 nan 0.000 0.451 714 H N -0.600 118.482 119.070 0.019 0.000 2.353 714 H HA -0.091 4.283 4.556 -0.303 0.000 0.300 714 H C 2.208 177.584 175.328 0.080 0.000 1.090 714 H CA 1.674 57.747 56.048 0.042 0.000 1.327 714 H CB -0.509 29.265 29.762 0.020 0.000 1.383 714 H HN 0.198 nan 8.280 nan 0.000 0.508 715 V N -0.042 119.983 119.914 0.184 0.000 2.332 715 V HA -0.248 3.689 4.120 -0.304 0.000 0.248 715 V C 2.362 178.571 176.094 0.192 0.000 1.055 715 V CA 1.602 64.011 62.300 0.180 0.000 1.038 715 V CB -0.579 31.323 31.823 0.131 0.000 0.651 715 V HN 0.272 nan 8.190 nan 0.000 0.450 716 V N -0.245 119.729 119.914 0.100 0.000 2.343 716 V HA -0.279 3.659 4.120 -0.304 0.000 0.247 716 V C 2.390 178.500 176.094 0.027 0.000 1.051 716 V CA 2.136 64.464 62.300 0.047 0.000 1.036 716 V CB -0.689 31.150 31.823 0.026 0.000 0.654 716 V HN 0.572 nan 8.190 nan 0.000 0.451 717 K N -1.310 119.117 120.400 0.046 0.000 2.097 717 K HA -0.211 3.927 4.320 -0.304 0.000 0.205 717 K C 1.927 178.560 176.600 0.055 0.000 1.050 717 K CA 1.703 58.007 56.287 0.028 0.000 0.938 717 K CB -0.312 32.187 32.500 -0.002 0.000 0.718 717 K HN 0.595 nan 8.250 nan 0.000 0.442 718 W N 2.039 123.292 121.300 -0.079 0.000 2.332 718 W HA -0.254 4.224 4.660 -0.303 0.000 0.321 718 W C 2.268 178.680 176.519 -0.178 0.000 1.219 718 W CA 2.316 59.607 57.345 -0.091 0.000 1.277 718 W CB -0.626 28.793 29.460 -0.067 0.000 1.161 718 W HN 0.072 nan 8.180 nan 0.000 0.476 719 A N 0.682 123.282 122.820 -0.367 0.000 1.873 719 A HA -0.276 3.861 4.320 -0.304 0.000 0.218 719 A C 1.988 179.025 177.584 -0.912 0.000 1.193 719 A CA 2.287 53.732 52.037 -0.987 0.000 0.629 719 A CB -1.034 17.378 19.000 -0.980 0.000 0.826 719 A HN 0.398 nan 8.150 nan 0.000 0.447 720 K N -0.627 119.525 120.400 -0.414 0.000 2.442 720 K HA -0.006 4.131 4.320 -0.304 0.000 0.198 720 K C 1.585 178.176 176.600 -0.014 0.000 1.044 720 K CA 0.717 56.998 56.287 -0.010 0.000 0.948 720 K CB -0.201 32.341 32.500 0.070 0.000 0.762 720 K HN 0.496 nan 8.250 nan 0.000 0.472 721 A N 0.370 123.098 122.820 -0.154 0.000 2.303 721 A HA 0.174 4.312 4.320 -0.304 0.000 0.217 721 A C 0.596 178.093 177.584 -0.146 0.000 1.205 721 A CA -0.238 51.733 52.037 -0.109 0.000 0.875 721 A CB 0.210 19.149 19.000 -0.102 0.000 0.910 721 A HN 0.085 nan 8.150 nan 0.000 0.501 722 L N 1.234 122.303 121.223 -0.255 0.000 2.456 722 L HA 0.198 4.355 4.340 -0.304 0.000 0.272 722 L C -2.227 174.721 176.870 0.130 0.000 1.189 722 L CA -1.774 52.975 54.840 -0.152 0.000 0.846 722 L CB 0.496 42.389 42.059 -0.277 0.000 1.111 722 L HN 0.048 nan 8.230 nan 0.000 0.475 723 P HA -0.010 nan 4.420 nan 0.000 0.264 723 P C 0.723 178.210 177.300 0.311 0.000 1.183 723 P CA 0.816 64.055 63.100 0.230 0.000 0.763 723 P CB 0.661 32.502 31.700 0.235 0.000 0.807 724 G N 2.358 111.307 108.800 0.249 0.000 2.238 724 G HA2 -0.392 3.386 3.960 -0.304 0.000 0.270 724 G HA3 -0.392 3.386 3.960 -0.304 0.000 0.270 724 G C 0.924 176.006 174.900 0.303 0.000 0.977 724 G CA 0.482 45.752 45.100 0.284 0.000 0.639 724 G HN 0.516 nan 8.290 nan 0.000 0.544 725 F N 1.369 121.417 119.950 0.164 0.000 2.134 725 F HA 0.020 4.365 4.527 -0.304 0.000 0.299 725 F C 2.769 178.663 175.800 0.156 0.000 1.097 725 F CA 2.316 60.403 58.000 0.146 0.000 1.264 725 F CB -0.209 38.837 39.000 0.077 0.000 1.001 725 F HN 0.190 nan 8.300 nan 0.000 0.479 726 R N 0.042 120.669 120.500 0.211 0.000 2.127 726 R HA -0.195 3.963 4.340 -0.304 0.000 0.238 726 R C 1.762 178.095 176.300 0.054 0.000 1.134 726 R CA 1.489 57.647 56.100 0.098 0.000 0.975 726 R CB -0.670 29.704 30.300 0.123 0.000 0.865 726 R HN 0.311 nan 8.270 nan 0.000 0.447 727 N N 0.488 119.282 118.700 0.157 0.000 2.289 727 N HA -0.071 4.487 4.740 -0.304 0.000 0.184 727 N C 0.460 176.129 175.510 0.266 0.000 1.016 727 N CA 0.652 53.800 53.050 0.164 0.000 0.872 727 N CB -0.115 38.477 38.487 0.174 0.000 0.973 727 N HN 0.101 nan 8.380 nan 0.000 0.433 728 L N 0.569 121.988 121.223 0.327 0.000 2.492 728 L HA -0.037 4.120 4.340 -0.304 0.000 0.280 728 L C 0.908 177.849 176.870 0.118 0.000 1.240 728 L CA -0.196 54.794 54.840 0.249 0.000 0.831 728 L CB 0.087 42.086 42.059 -0.101 0.000 1.100 728 L HN 0.318 nan 8.230 nan 0.000 0.505 729 H N 0.182 119.294 119.070 0.071 0.000 2.852 729 H HA 0.006 4.380 4.556 -0.304 0.000 0.362 729 H C 0.794 176.116 175.328 -0.010 0.000 1.122 729 H CA 0.008 56.072 56.048 0.027 0.000 1.419 729 H CB 0.953 30.738 29.762 0.040 0.000 1.401 729 H HN 0.333 nan 8.280 nan 0.000 0.609 730 V N 2.602 122.059 119.914 -0.763 0.000 2.332 730 V HA -0.273 3.664 4.120 -0.304 0.000 0.248 730 V C 1.808 177.700 176.094 -0.336 0.000 1.055 730 V CA 2.174 64.182 62.300 -0.487 0.000 1.038 730 V CB -0.431 31.130 31.823 -0.437 0.000 0.651 730 V HN 0.753 nan 8.190 nan 0.000 0.450 731 D N 0.371 120.536 120.400 -0.391 0.000 2.117 731 D HA -0.140 4.318 4.640 -0.304 0.000 0.198 731 D C 1.951 178.284 176.300 0.055 0.000 0.982 731 D CA 1.555 55.548 54.000 -0.010 0.000 0.828 731 D CB -0.405 40.517 40.800 0.203 0.000 0.967 731 D HN 0.452 nan 8.370 nan 0.000 0.464 732 D N 0.866 121.342 120.400 0.126 0.000 2.178 732 D HA -0.130 4.328 4.640 -0.304 0.000 0.201 732 D C 2.053 178.390 176.300 0.062 0.000 0.980 732 D CA 0.626 54.695 54.000 0.115 0.000 0.842 732 D CB -0.225 40.671 40.800 0.160 0.000 0.948 732 D HN 0.345 nan 8.370 nan 0.000 0.472 733 Q N -0.145 119.637 119.800 -0.031 0.000 2.084 733 Q HA -0.107 4.051 4.340 -0.304 0.000 0.202 733 Q C 2.207 178.299 176.000 0.154 0.000 0.978 733 Q CA 0.976 56.753 55.803 -0.044 0.000 0.844 733 Q CB -0.096 28.557 28.738 -0.143 0.000 0.898 733 Q HN 0.273 nan 8.270 nan 0.000 0.426 734 M N -0.471 119.164 119.600 0.058 0.000 2.254 734 M HA -0.115 4.183 4.480 -0.304 0.000 0.265 734 M C 1.963 178.237 176.300 -0.044 0.000 1.066 734 M CA 1.295 56.613 55.300 0.029 0.000 1.123 734 M CB 0.027 32.622 32.600 -0.008 0.000 1.388 734 M HN 0.233 nan 8.290 nan 0.000 0.425 735 A N -0.181 122.591 122.820 -0.079 0.000 1.855 735 A HA -0.123 4.015 4.320 -0.304 0.000 0.215 735 A C 2.012 179.430 177.584 -0.276 0.000 1.191 735 A CA 1.796 53.646 52.037 -0.311 0.000 0.613 735 A CB -1.416 17.532 19.000 -0.086 0.000 0.829 735 A HN 0.509 nan 8.150 nan 0.000 0.442 736 V N -1.442 118.520 119.914 0.079 0.000 2.469 736 V HA -0.253 3.684 4.120 -0.304 0.000 0.251 736 V C 2.199 178.396 176.094 0.171 0.000 1.064 736 V CA 2.133 64.565 62.300 0.219 0.000 1.066 736 V CB -0.969 31.056 31.823 0.336 0.000 0.667 736 V HN 0.483 nan 8.190 nan 0.000 0.461 737 I N -0.160 120.499 120.570 0.147 0.000 2.233 737 I HA -0.194 3.794 4.170 -0.304 0.000 0.243 737 I C 2.911 179.165 176.117 0.228 0.000 1.093 737 I CA 1.764 63.162 61.300 0.163 0.000 1.380 737 I CB -0.342 37.736 38.000 0.131 0.000 1.067 737 I HN 0.295 nan 8.210 nan 0.000 0.413 738 Q N -0.468 119.380 119.800 0.081 0.000 2.291 738 Q HA -0.181 3.977 4.340 -0.304 0.000 0.205 738 Q C 1.772 177.976 176.000 0.339 0.000 0.970 738 Q CA 1.453 57.347 55.803 0.152 0.000 0.876 738 Q CB 0.113 28.768 28.738 -0.138 0.000 0.935 738 Q HN 0.501 nan 8.270 nan 0.000 0.455 739 Y N -1.242 119.215 120.300 0.263 0.000 2.343 739 Y HA 0.015 4.383 4.550 -0.304 0.000 0.294 739 Y C 2.316 178.239 175.900 0.038 0.000 1.122 739 Y CA 0.864 59.030 58.100 0.111 0.000 1.173 739 Y CB -0.178 38.305 38.460 0.038 0.000 1.077 739 Y HN 0.060 nan 8.280 nan 0.000 0.542 740 S N 0.604 116.440 115.700 0.227 0.000 2.597 740 S HA -0.030 4.258 4.470 -0.304 0.000 0.224 740 S C 1.499 176.137 174.600 0.063 0.000 0.955 740 S CA -0.398 57.856 58.200 0.089 0.000 0.933 740 S CB -1.106 62.135 63.200 0.069 0.000 0.788 740 S HN 0.612 nan 8.310 nan 0.000 0.488 741 W N 0.766 122.133 121.300 0.112 0.000 2.358 741 W HA -0.068 4.411 4.660 -0.302 0.000 0.303 741 W C 1.569 178.130 176.519 0.070 0.000 1.208 741 W CA 0.790 58.181 57.345 0.076 0.000 1.274 741 W CB -1.142 28.364 29.460 0.076 0.000 1.138 741 W HN 0.400 nan 8.180 nan 0.000 0.515 742 M N 2.872 122.006 119.600 -0.777 0.000 2.065 742 M HA 0.001 4.298 4.480 -0.304 0.000 0.259 742 M C 2.442 178.570 176.300 -0.287 0.000 1.071 742 M CA 2.981 57.840 55.300 -0.735 0.000 1.109 742 M CB -1.445 30.478 32.600 -1.128 0.000 1.313 742 M HN 0.028 nan 8.290 nan 0.000 0.408 743 G N -0.271 108.390 108.800 -0.232 0.000 2.450 743 G HA2 -0.158 3.619 3.960 -0.304 0.000 0.220 743 G HA3 -0.158 3.619 3.960 -0.304 0.000 0.220 743 G C 1.544 176.437 174.900 -0.011 0.000 1.130 743 G CA 1.163 46.200 45.100 -0.105 0.000 0.760 743 G HN 0.503 nan 8.290 nan 0.000 0.557 744 L N -0.341 120.875 121.223 -0.011 0.000 2.005 744 L HA -0.014 4.144 4.340 -0.304 0.000 0.207 744 L C 3.125 180.036 176.870 0.068 0.000 1.072 744 L CA 1.141 55.984 54.840 0.006 0.000 0.744 744 L CB -0.336 41.704 42.059 -0.032 0.000 0.895 744 L HN 0.206 nan 8.230 nan 0.000 0.433 745 M N -1.124 118.525 119.600 0.081 0.000 2.149 745 M HA -0.205 4.093 4.480 -0.304 0.000 0.261 745 M C 2.297 178.669 176.300 0.119 0.000 1.064 745 M CA 1.366 56.729 55.300 0.104 0.000 1.102 745 M CB -0.424 32.275 32.600 0.165 0.000 1.369 745 M HN 0.089 nan 8.290 nan 0.000 0.408 746 V N -0.173 119.805 119.914 0.107 0.000 2.358 746 V HA -0.257 3.681 4.120 -0.304 0.000 0.246 746 V C 2.130 178.346 176.094 0.204 0.000 1.047 746 V CA 1.813 64.178 62.300 0.109 0.000 1.035 746 V CB -0.651 31.202 31.823 0.051 0.000 0.658 746 V HN 0.338 nan 8.190 nan 0.000 0.452 747 F N 1.301 121.313 119.950 0.103 0.000 2.069 747 F HA -0.184 4.161 4.527 -0.305 0.000 0.298 747 F C 2.294 178.312 175.800 0.363 0.000 1.113 747 F CA 1.578 59.725 58.000 0.244 0.000 1.214 747 F CB -0.688 38.419 39.000 0.178 0.000 0.978 747 F HN 0.090 nan 8.300 nan 0.000 0.474 748 A N 0.575 123.612 122.820 0.362 0.000 1.877 748 A HA -0.224 3.914 4.320 -0.304 0.000 0.216 748 A C 2.344 180.003 177.584 0.124 0.000 1.186 748 A CA 1.785 53.996 52.037 0.290 0.000 0.620 748 A CB -0.946 18.160 19.000 0.176 0.000 0.822 748 A HN 0.501 nan 8.150 nan 0.000 0.443 749 M N 0.220 119.870 119.600 0.084 0.000 2.082 749 M HA -0.179 4.119 4.480 -0.304 0.000 0.258 749 M C 2.138 178.403 176.300 -0.059 0.000 1.071 749 M CA 2.381 57.672 55.300 -0.016 0.000 1.103 749 M CB -1.613 30.948 32.600 -0.065 0.000 1.307 749 M HN 0.397 nan 8.290 nan 0.000 0.409 750 G N -0.438 108.371 108.800 0.016 0.000 2.475 750 G HA2 -0.303 3.474 3.960 -0.304 0.000 0.220 750 G HA3 -0.303 3.474 3.960 -0.304 0.000 0.220 750 G C 1.457 176.368 174.900 0.019 0.000 1.125 750 G CA 0.856 46.013 45.100 0.095 0.000 0.755 750 G HN 0.754 nan 8.290 nan 0.000 0.565 751 W N 1.439 122.442 121.300 -0.495 0.000 2.379 751 W HA -0.033 4.443 4.660 -0.306 0.000 0.307 751 W C 2.543 178.719 176.519 -0.573 0.000 1.200 751 W CA 1.010 57.736 57.345 -1.032 0.000 1.297 751 W CB -0.075 28.433 29.460 -1.587 0.000 1.140 751 W HN 0.181 nan 8.180 nan 0.000 0.507 752 R N 0.271 120.560 120.500 -0.352 0.000 2.127 752 R HA -0.131 4.026 4.340 -0.304 0.000 0.238 752 R C 2.347 178.397 176.300 -0.417 0.000 1.134 752 R CA 1.877 57.745 56.100 -0.385 0.000 0.975 752 R CB -0.638 29.579 30.300 -0.139 0.000 0.865 752 R HN 0.066 nan 8.270 nan 0.000 0.447 753 S N 0.621 116.168 115.700 -0.254 0.000 2.387 753 S HA -0.105 4.183 4.470 -0.304 0.000 0.226 753 S C 1.428 175.899 174.600 -0.215 0.000 1.026 753 S CA 0.889 58.984 58.200 -0.175 0.000 0.972 753 S CB -0.248 62.880 63.200 -0.121 0.000 0.814 753 S HN 0.265 nan 8.310 nan 0.000 0.477 754 F N 3.327 123.011 119.950 -0.443 0.000 2.039 754 F HA -0.137 4.210 4.527 -0.300 0.000 0.294 754 F C 2.708 178.150 175.800 -0.597 0.000 1.130 754 F CA 1.983 59.693 58.000 -0.485 0.000 1.189 754 F CB -1.407 37.271 39.000 -0.536 0.000 0.983 754 F HN 0.278 nan 8.300 nan 0.000 0.471 755 T N -1.441 112.438 114.554 -1.124 0.000 2.897 755 T HA -0.134 4.033 4.350 -0.304 0.000 0.271 755 T C 1.373 175.622 174.700 -0.752 0.000 1.084 755 T CA 1.685 63.112 62.100 -1.121 0.000 1.123 755 T CB -0.793 67.404 68.868 -1.117 0.000 0.865 755 T HN 0.477 nan 8.240 nan 0.000 0.496 756 N N 0.837 119.151 118.700 -0.642 0.000 2.205 756 N HA 0.192 4.750 4.740 -0.304 0.000 0.214 756 N C 1.538 176.834 175.510 -0.357 0.000 1.196 756 N CA 0.500 53.233 53.050 -0.529 0.000 1.092 756 N CB 0.223 38.251 38.487 -0.765 0.000 1.422 756 N HN 0.163 nan 8.380 nan 0.000 0.483 757 V N 0.241 120.012 119.914 -0.239 0.000 3.362 757 V HA -0.098 3.840 4.120 -0.304 0.000 0.275 757 V C 0.498 176.512 176.094 -0.133 0.000 1.208 757 V CA 1.372 63.608 62.300 -0.106 0.000 1.195 757 V CB -1.915 29.918 31.823 0.017 0.000 0.843 757 V HN 0.754 nan 8.190 nan 0.000 0.556 758 N N -0.483 118.085 118.700 -0.221 0.000 2.753 758 N HA -0.330 4.228 4.740 -0.304 0.000 0.251 758 N C 0.581 176.033 175.510 -0.097 0.000 1.097 758 N CA 1.152 54.078 53.050 -0.207 0.000 0.786 758 N CB -1.425 36.961 38.487 -0.168 0.000 1.137 758 N HN 0.844 nan 8.380 nan 0.000 0.566 759 S N -3.461 112.195 115.700 -0.073 0.000 2.596 759 S HA -0.263 4.025 4.470 -0.304 0.000 0.260 759 S C 1.147 175.725 174.600 -0.035 0.000 1.282 759 S CA 1.169 59.347 58.200 -0.037 0.000 1.357 759 S CB -1.029 62.160 63.200 -0.018 0.000 1.674 759 S HN 0.697 nan 8.310 nan 0.000 0.641 760 R N 0.125 120.605 120.500 -0.033 0.000 2.120 760 R HA 0.131 4.289 4.340 -0.304 0.000 0.234 760 R C 1.011 177.308 176.300 -0.006 0.000 1.123 760 R CA 1.257 57.350 56.100 -0.012 0.000 0.975 760 R CB -0.113 30.181 30.300 -0.009 0.000 0.866 760 R HN 0.476 nan 8.270 nan 0.000 0.446 761 M N -0.270 119.323 119.600 -0.011 0.000 2.719 761 M HA 0.354 4.652 4.480 -0.304 0.000 0.291 761 M C -1.044 175.228 176.300 -0.047 0.000 1.264 761 M CA -0.895 54.404 55.300 -0.000 0.000 0.811 761 M CB 2.394 35.017 32.600 0.038 0.000 1.756 761 M HN -0.141 nan 8.290 nan 0.000 0.464 762 L N 1.659 122.832 121.223 -0.085 0.000 2.270 762 L HA 0.290 4.448 4.340 -0.304 0.000 0.286 762 L C -1.064 175.593 176.870 -0.354 0.000 1.059 762 L CA -0.433 54.217 54.840 -0.317 0.000 0.839 762 L CB 0.075 41.794 42.059 -0.567 0.000 1.221 762 L HN 0.561 nan 8.230 nan 0.000 0.431 763 Y N 3.444 123.541 120.300 -0.340 0.000 2.532 763 Y HA 0.031 4.398 4.550 -0.305 0.000 0.337 763 Y C 0.824 176.569 175.900 -0.257 0.000 1.274 763 Y CA 0.124 58.090 58.100 -0.223 0.000 1.817 763 Y CB -0.178 38.172 38.460 -0.185 0.000 1.769 763 Y HN 0.462 nan 8.280 nan 0.000 0.447 764 F N 2.257 122.071 119.950 -0.225 0.000 2.113 764 F HA 0.081 4.427 4.527 -0.301 0.000 0.297 764 F C 1.445 177.144 175.800 -0.169 0.000 1.103 764 F CA 1.209 59.084 58.000 -0.208 0.000 1.248 764 F CB -0.289 38.519 39.000 -0.321 0.000 0.999 764 F HN 0.393 nan 8.300 nan 0.000 0.475 765 A N -1.916 120.842 122.820 -0.103 0.000 2.612 765 A HA 0.511 4.649 4.320 -0.304 0.000 0.293 765 A C -2.130 175.244 177.584 -0.349 0.000 1.075 765 A CA -1.076 50.893 52.037 -0.115 0.000 0.680 765 A CB 0.393 19.371 19.000 -0.037 0.000 1.279 765 A HN -0.124 nan 8.150 nan 0.000 0.411 766 P HA -0.162 nan 4.420 nan 0.000 0.216 766 P C 0.495 177.717 177.300 -0.130 0.000 1.150 766 P CA 1.931 64.953 63.100 -0.131 0.000 0.843 766 P CB 0.117 31.862 31.700 0.076 0.000 0.787 767 D N -1.809 118.554 120.400 -0.062 0.000 2.328 767 D HA 0.065 4.523 4.640 -0.304 0.000 0.221 767 D C 0.188 176.515 176.300 0.045 0.000 1.072 767 D CA 0.070 54.076 54.000 0.009 0.000 0.850 767 D CB -0.198 40.629 40.800 0.045 0.000 0.922 767 D HN 0.117 nan 8.370 nan 0.000 0.516 768 L N 1.018 122.215 121.223 -0.043 0.000 2.440 768 L HA 0.267 4.425 4.340 -0.304 0.000 0.261 768 L C -1.619 175.282 176.870 0.051 0.000 1.382 768 L CA -0.625 54.214 54.840 -0.001 0.000 0.871 768 L CB 1.521 43.550 42.059 -0.051 0.000 1.052 768 L HN -0.235 nan 8.230 nan 0.000 0.509 769 V N 3.416 123.354 119.914 0.040 0.000 2.370 769 V HA 0.449 4.387 4.120 -0.304 0.000 0.283 769 V C -0.071 176.207 176.094 0.306 0.000 1.023 769 V CA -0.420 61.909 62.300 0.049 0.000 0.857 769 V CB 1.295 33.054 31.823 -0.107 0.000 0.985 769 V HN 0.285 nan 8.190 nan 0.000 0.443 770 F N 4.912 124.897 119.950 0.058 0.000 2.396 770 F HA 0.460 4.803 4.527 -0.306 0.000 0.343 770 F C 0.630 176.449 175.800 0.031 0.000 1.104 770 F CA -0.930 57.115 58.000 0.074 0.000 1.161 770 F CB 1.200 40.302 39.000 0.170 0.000 1.146 770 F HN 0.718 nan 8.300 nan 0.000 0.522 771 N N 0.761 119.534 118.700 0.120 0.000 2.815 771 N HA 0.246 4.804 4.740 -0.304 0.000 0.315 771 N C 0.566 176.130 175.510 0.089 0.000 1.320 771 N CA -0.641 52.464 53.050 0.092 0.000 0.846 771 N CB 0.400 38.935 38.487 0.079 0.000 1.344 771 N HN 0.358 nan 8.380 nan 0.000 0.593 772 E N -0.641 119.625 120.200 0.110 0.000 2.097 772 E HA -0.239 3.929 4.350 -0.304 0.000 0.196 772 E C 1.278 178.000 176.600 0.202 0.000 1.000 772 E CA 1.409 57.904 56.400 0.159 0.000 0.804 772 E CB -0.446 29.366 29.700 0.186 0.000 0.740 772 E HN 0.644 nan 8.360 nan 0.000 0.454 773 Y N 1.623 121.956 120.300 0.055 0.000 2.097 773 Y HA -0.213 4.154 4.550 -0.305 0.000 0.282 773 Y C 2.460 178.367 175.900 0.011 0.000 1.152 773 Y CA 1.948 60.073 58.100 0.042 0.000 1.136 773 Y CB -0.187 38.271 38.460 -0.003 0.000 0.975 773 Y HN -0.103 nan 8.280 nan 0.000 0.498 774 R N -0.575 119.861 120.500 -0.107 0.000 2.127 774 R HA -0.198 3.960 4.340 -0.304 0.000 0.238 774 R C 2.329 178.375 176.300 -0.424 0.000 1.134 774 R CA 1.833 57.646 56.100 -0.479 0.000 0.975 774 R CB -0.337 29.413 30.300 -0.918 0.000 0.865 774 R HN 0.449 nan 8.270 nan 0.000 0.447 775 M N -1.355 118.178 119.600 -0.112 0.000 2.159 775 M HA -0.189 4.109 4.480 -0.304 0.000 0.263 775 M C 2.103 178.498 176.300 0.158 0.000 1.063 775 M CA 1.639 56.986 55.300 0.079 0.000 1.110 775 M CB -0.285 32.276 32.600 -0.066 0.000 1.374 775 M HN 0.250 nan 8.290 nan 0.000 0.411 776 H N 0.570 119.690 119.070 0.084 0.000 2.343 776 H HA -0.009 4.364 4.556 -0.305 0.000 0.303 776 H C 1.874 177.158 175.328 -0.073 0.000 1.068 776 H CA 1.418 57.505 56.048 0.066 0.000 1.359 776 H CB 0.292 30.036 29.762 -0.030 0.000 1.402 776 H HN 0.012 nan 8.280 nan 0.000 0.515 777 K N 0.359 120.655 120.400 -0.172 0.000 2.280 777 K HA -0.082 4.055 4.320 -0.304 0.000 0.202 777 K C 2.151 178.764 176.600 0.022 0.000 1.047 777 K CA 1.111 57.298 56.287 -0.168 0.000 0.942 777 K CB -0.146 32.187 32.500 -0.279 0.000 0.739 777 K HN 0.481 nan 8.250 nan 0.000 0.457 778 S N 0.394 116.128 115.700 0.056 0.000 2.561 778 S HA -0.008 4.280 4.470 -0.304 0.000 0.225 778 S C 0.566 175.387 174.600 0.369 0.000 0.977 778 S CA -0.018 58.349 58.200 0.279 0.000 0.926 778 S CB -0.181 63.180 63.200 0.269 0.000 0.769 778 S HN 0.284 nan 8.310 nan 0.000 0.533 779 R N 0.272 120.832 120.500 0.100 0.000 3.770 779 R HA -0.152 4.005 4.340 -0.304 0.000 0.305 779 R C -0.023 176.394 176.300 0.194 0.000 1.184 779 R CA 1.365 57.486 56.100 0.035 0.000 0.823 779 R CB -2.518 27.692 30.300 -0.149 0.000 1.285 779 R HN 0.832 nan 8.270 nan 0.000 0.499 780 M N -4.147 115.495 119.600 0.071 0.000 4.145 780 M HA 0.212 4.510 4.480 -0.304 0.000 0.493 780 M C 0.249 176.561 176.300 0.021 0.000 1.957 780 M CA -0.644 54.617 55.300 -0.066 0.000 0.584 780 M CB 0.375 32.620 32.600 -0.592 0.000 1.446 780 M HN 0.005 nan 8.290 nan 0.000 0.557 781 Y N 2.418 122.712 120.300 -0.011 0.000 2.145 781 Y HA -0.220 4.146 4.550 -0.307 0.000 0.286 781 Y C 2.575 178.477 175.900 0.004 0.000 1.145 781 Y CA 2.994 61.105 58.100 0.018 0.000 1.148 781 Y CB -0.029 38.453 38.460 0.037 0.000 0.981 781 Y HN 0.695 nan 8.280 nan 0.000 0.507 782 S N -0.126 115.731 115.700 0.263 0.000 2.359 782 S HA -0.321 3.966 4.470 -0.304 0.000 0.224 782 S C 1.769 176.377 174.600 0.014 0.000 1.035 782 S CA 1.616 59.910 58.200 0.157 0.000 1.018 782 S CB -0.822 62.460 63.200 0.135 0.000 0.876 782 S HN 0.545 nan 8.310 nan 0.000 0.448 783 Q N 0.758 120.552 119.800 -0.011 0.000 2.096 783 Q HA 0.003 4.161 4.340 -0.304 0.000 0.204 783 Q C 2.497 178.437 176.000 -0.100 0.000 0.982 783 Q CA 1.701 57.469 55.803 -0.058 0.000 0.850 783 Q CB -1.219 27.459 28.738 -0.099 0.000 0.901 783 Q HN 0.681 nan 8.270 nan 0.000 0.422 784 C N -0.629 118.596 119.300 -0.125 0.000 2.422 784 C HA -0.077 4.200 4.460 -0.304 0.000 0.279 784 C C 2.584 177.439 174.990 -0.225 0.000 1.305 784 C CA 0.431 59.360 59.018 -0.149 0.000 1.757 784 C CB -0.807 26.848 27.740 -0.141 0.000 1.962 784 C HN 0.350 nan 8.230 nan 0.000 0.499 785 V N 0.798 120.546 119.914 -0.277 0.000 2.295 785 V HA -0.208 3.730 4.120 -0.304 0.000 0.246 785 V C 2.588 178.403 176.094 -0.466 0.000 1.049 785 V CA 1.808 63.889 62.300 -0.366 0.000 1.024 785 V CB -0.611 31.051 31.823 -0.268 0.000 0.648 785 V HN 0.506 nan 8.190 nan 0.000 0.447 786 R N -0.596 119.742 120.500 -0.271 0.000 2.096 786 R HA -0.125 4.033 4.340 -0.304 0.000 0.235 786 R C 2.313 178.557 176.300 -0.093 0.000 1.127 786 R CA 1.631 57.638 56.100 -0.155 0.000 0.968 786 R CB -0.378 29.896 30.300 -0.042 0.000 0.861 786 R HN 0.461 nan 8.270 nan 0.000 0.440 787 M N -0.258 119.277 119.600 -0.107 0.000 2.132 787 M HA -0.141 4.156 4.480 -0.304 0.000 0.263 787 M C 2.458 178.706 176.300 -0.086 0.000 1.065 787 M CA 1.512 56.763 55.300 -0.082 0.000 1.122 787 M CB -0.323 32.214 32.600 -0.105 0.000 1.365 787 M HN 0.066 nan 8.290 nan 0.000 0.411 788 R N -0.111 120.311 120.500 -0.128 0.000 2.096 788 R HA -0.161 3.997 4.340 -0.304 0.000 0.235 788 R C 1.850 178.165 176.300 0.025 0.000 1.127 788 R CA 1.772 57.822 56.100 -0.083 0.000 0.968 788 R CB -0.342 29.895 30.300 -0.105 0.000 0.861 788 R HN 0.514 nan 8.270 nan 0.000 0.440 789 H N -0.461 118.585 119.070 -0.040 0.000 2.321 789 H HA -0.148 4.250 4.556 -0.264 0.000 0.300 789 H C 2.071 177.356 175.328 -0.071 0.000 1.087 789 H CA 1.144 57.179 56.048 -0.022 0.000 1.319 789 H CB 0.042 29.810 29.762 0.011 0.000 1.379 789 H HN 0.159 nan 8.280 nan 0.000 0.501 790 L N 0.395 121.649 121.223 0.052 0.000 2.012 790 L HA -0.210 3.947 4.340 -0.304 0.000 0.210 790 L C 2.564 179.308 176.870 -0.209 0.000 1.073 790 L CA 1.762 56.553 54.840 -0.082 0.000 0.748 790 L CB -0.808 41.232 42.059 -0.033 0.000 0.891 790 L HN 0.093 nan 8.230 nan 0.000 0.431 791 S N -1.147 114.516 115.700 -0.062 0.000 2.370 791 S HA -0.287 4.001 4.470 -0.304 0.000 0.226 791 S C 1.986 176.518 174.600 -0.112 0.000 1.033 791 S CA 1.788 60.011 58.200 0.039 0.000 1.011 791 S CB -0.276 62.934 63.200 0.018 0.000 0.852 791 S HN 0.699 nan 8.310 nan 0.000 0.457 792 Q N 0.094 119.786 119.800 -0.180 0.000 2.170 792 Q HA -0.077 4.081 4.340 -0.304 0.000 0.203 792 Q C 2.186 177.835 176.000 -0.586 0.000 0.976 792 Q CA 1.254 56.821 55.803 -0.393 0.000 0.858 792 Q CB -0.114 28.466 28.738 -0.263 0.000 0.907 792 Q HN 0.481 nan 8.270 nan 0.000 0.433 793 E N 0.113 120.095 120.200 -0.364 0.000 2.160 793 E HA -0.172 3.995 4.350 -0.304 0.000 0.195 793 E C 1.636 177.986 176.600 -0.418 0.000 0.991 793 E CA 0.950 57.181 56.400 -0.283 0.000 0.810 793 E CB -0.148 29.393 29.700 -0.266 0.000 0.742 793 E HN 0.358 nan 8.360 nan 0.000 0.466 794 F N 0.478 120.128 119.950 -0.499 0.000 2.202 794 F HA -0.119 4.228 4.527 -0.299 0.000 0.301 794 F C 2.409 177.611 175.800 -0.998 0.000 1.082 794 F CA 1.294 58.894 58.000 -0.666 0.000 1.313 794 F CB -0.899 37.586 39.000 -0.859 0.000 1.024 794 F HN 0.079 nan 8.300 nan 0.000 0.495 795 G N -1.297 106.826 108.800 -1.128 0.000 2.425 795 G HA2 -0.197 3.581 3.960 -0.304 0.000 0.213 795 G HA3 -0.197 3.581 3.960 -0.304 0.000 0.213 795 G C 1.534 176.323 174.900 -0.185 0.000 1.201 795 G CA 0.342 45.030 45.100 -0.686 0.000 0.799 795 G HN 0.423 nan 8.290 nan 0.000 0.534 796 W N 0.656 121.876 121.300 -0.133 0.000 2.304 796 W HA -0.092 4.543 4.660 -0.041 0.000 0.315 796 W C 2.380 178.873 176.519 -0.043 0.000 1.233 796 W CA 0.167 57.469 57.345 -0.071 0.000 1.261 796 W CB -0.257 29.149 29.460 -0.090 0.000 1.150 796 W HN 0.089 nan 8.180 nan 0.000 0.494 797 L N -0.014 121.321 121.223 0.186 0.000 2.554 797 L HA 0.027 4.184 4.340 -0.304 0.000 0.226 797 L C 0.593 177.542 176.870 0.132 0.000 1.137 797 L CA 0.501 55.418 54.840 0.129 0.000 0.863 797 L CB -0.657 41.449 42.059 0.080 0.000 0.985 797 L HN 0.091 nan 8.230 nan 0.000 0.451 798 Q N 0.732 120.607 119.800 0.127 0.000 2.452 798 Q HA -0.194 3.963 4.340 -0.304 0.000 0.318 798 Q C -0.417 175.708 176.000 0.209 0.000 1.386 798 Q CA 0.125 56.028 55.803 0.167 0.000 0.872 798 Q CB -1.361 27.472 28.738 0.157 0.000 1.151 798 Q HN 0.269 nan 8.270 nan 0.000 0.417 799 I N 1.882 122.606 120.570 0.256 0.000 2.581 799 I HA -0.012 3.975 4.170 -0.304 0.000 0.285 799 I C 1.682 178.029 176.117 0.383 0.000 1.129 799 I CA 0.895 62.395 61.300 0.333 0.000 1.397 799 I CB -0.453 37.843 38.000 0.494 0.000 1.399 799 I HN 0.276 nan 8.210 nan 0.000 0.537 800 T N 6.121 120.840 114.554 0.275 0.000 2.860 800 T HA 0.231 4.398 4.350 -0.304 0.000 0.299 800 T C -1.245 173.591 174.700 0.226 0.000 1.045 800 T CA -1.355 60.898 62.100 0.256 0.000 1.071 800 T CB 1.053 70.028 68.868 0.177 0.000 0.985 800 T HN 0.449 nan 8.240 nan 0.000 0.537 801 P HA -0.160 nan 4.420 nan 0.000 0.217 801 P C 1.171 178.511 177.300 0.067 0.000 1.148 801 P CA 1.284 64.447 63.100 0.105 0.000 0.828 801 P CB 0.121 31.933 31.700 0.186 0.000 0.783 802 Q N 0.438 120.296 119.800 0.097 0.000 2.079 802 Q HA -0.127 4.031 4.340 -0.304 0.000 0.200 802 Q C 2.249 178.307 176.000 0.097 0.000 0.974 802 Q CA 1.463 57.319 55.803 0.088 0.000 0.840 802 Q CB -0.848 27.949 28.738 0.099 0.000 0.898 802 Q HN 0.443 nan 8.270 nan 0.000 0.430 803 E N -0.276 119.999 120.200 0.124 0.000 2.077 803 E HA -0.183 3.985 4.350 -0.304 0.000 0.193 803 E C 1.623 178.312 176.600 0.149 0.000 0.989 803 E CA 0.924 57.414 56.400 0.149 0.000 0.800 803 E CB -0.248 29.559 29.700 0.179 0.000 0.746 803 E HN 0.305 nan 8.360 nan 0.000 0.452 804 F N 1.782 121.676 119.950 -0.093 0.000 2.069 804 F HA -0.222 4.123 4.527 -0.305 0.000 0.298 804 F C 1.886 177.653 175.800 -0.055 0.000 1.113 804 F CA 1.433 59.298 58.000 -0.224 0.000 1.214 804 F CB -0.409 37.942 39.000 -1.082 0.000 0.978 804 F HN -0.096 nan 8.300 nan 0.000 0.474 805 L N -0.430 120.587 121.223 -0.343 0.000 1.989 805 L HA -0.334 3.824 4.340 -0.304 0.000 0.211 805 L C 2.731 179.539 176.870 -0.104 0.000 1.071 805 L CA 1.756 56.405 54.840 -0.318 0.000 0.749 805 L CB -1.232 40.768 42.059 -0.097 0.000 0.890 805 L HN 0.311 nan 8.230 nan 0.000 0.431 806 C N -0.460 118.869 119.300 0.048 0.000 2.413 806 C HA -0.227 4.051 4.460 -0.304 0.000 0.277 806 C C 2.914 178.000 174.990 0.160 0.000 1.228 806 C CA 0.932 60.077 59.018 0.211 0.000 1.731 806 C CB -0.772 27.125 27.740 0.261 0.000 2.042 806 C HN 0.492 nan 8.230 nan 0.000 0.468 807 M N 0.492 120.138 119.600 0.076 0.000 2.108 807 M HA -0.222 4.076 4.480 -0.304 0.000 0.261 807 M C 2.331 178.513 176.300 -0.195 0.000 1.066 807 M CA 1.849 57.144 55.300 -0.009 0.000 1.107 807 M CB -0.623 32.031 32.600 0.090 0.000 1.356 807 M HN 0.421 nan 8.290 nan 0.000 0.406 808 K N 0.484 120.757 120.400 -0.212 0.000 2.057 808 K HA -0.124 4.014 4.320 -0.304 0.000 0.207 808 K C 1.955 178.552 176.600 -0.005 0.000 1.049 808 K CA 1.434 57.568 56.287 -0.255 0.000 0.931 808 K CB -0.092 32.171 32.500 -0.396 0.000 0.714 808 K HN 0.277 nan 8.250 nan 0.000 0.440 809 A N 0.996 123.919 122.820 0.172 0.000 1.902 809 A HA -0.154 3.984 4.320 -0.304 0.000 0.217 809 A C 2.051 179.684 177.584 0.083 0.000 1.181 809 A CA 1.302 53.503 52.037 0.273 0.000 0.623 809 A CB -0.648 18.603 19.000 0.418 0.000 0.818 809 A HN 0.328 nan 8.150 nan 0.000 0.443 810 L N -0.394 120.926 121.223 0.162 0.000 2.079 810 L HA -0.170 3.987 4.340 -0.304 0.000 0.210 810 L C 2.457 179.341 176.870 0.024 0.000 1.081 810 L CA 1.308 56.255 54.840 0.177 0.000 0.752 810 L CB -0.328 41.844 42.059 0.187 0.000 0.896 810 L HN 0.416 nan 8.230 nan 0.000 0.433 811 L N -1.489 119.674 121.223 -0.100 0.000 2.079 811 L HA -0.255 3.902 4.340 -0.304 0.000 0.210 811 L C 2.416 179.203 176.870 -0.140 0.000 1.081 811 L CA 0.836 55.585 54.840 -0.153 0.000 0.752 811 L CB -0.490 41.417 42.059 -0.253 0.000 0.896 811 L HN 0.326 nan 8.230 nan 0.000 0.433 812 L N -0.584 120.491 121.223 -0.247 0.000 2.127 812 L HA -0.174 3.984 4.340 -0.304 0.000 0.211 812 L C 1.290 177.909 176.870 -0.418 0.000 1.089 812 L CA 1.802 56.407 54.840 -0.391 0.000 0.757 812 L CB -0.389 41.236 42.059 -0.722 0.000 0.899 812 L HN 0.060 nan 8.230 nan 0.000 0.434 813 F N -1.251 118.706 119.950 0.011 0.000 2.819 813 F HA 0.303 4.647 4.527 -0.304 0.000 0.294 813 F C 1.535 177.417 175.800 0.136 0.000 1.166 813 F CA -0.115 57.922 58.000 0.062 0.000 1.374 813 F CB -0.610 38.202 39.000 -0.312 0.000 0.956 813 F HN -0.049 nan 8.300 nan 0.000 0.509 814 S N 0.312 116.100 115.700 0.147 0.000 2.650 814 S HA 0.377 4.665 4.470 -0.304 0.000 0.240 814 S C 0.120 174.706 174.600 -0.024 0.000 1.007 814 S CA -0.131 58.085 58.200 0.028 0.000 0.984 814 S CB 0.333 63.482 63.200 -0.084 0.000 0.910 814 S HN 0.331 nan 8.310 nan 0.000 0.509 815 I N 2.183 122.780 120.570 0.046 0.000 2.610 815 I HA 0.556 4.544 4.170 -0.304 0.000 0.289 815 I C -1.821 174.282 176.117 -0.023 0.000 1.163 815 I CA -1.086 60.198 61.300 -0.027 0.000 1.044 815 I CB 1.464 39.449 38.000 -0.025 0.000 1.251 815 I HN 0.176 nan 8.210 nan 0.000 0.424 816 I N 4.964 125.439 120.570 -0.159 0.000 3.195 816 I HA 0.696 4.684 4.170 -0.304 0.000 0.313 816 I C -2.957 172.967 176.117 -0.323 0.000 1.237 816 I CA -2.286 58.873 61.300 -0.236 0.000 0.963 816 I CB 2.308 40.096 38.000 -0.354 0.000 1.278 816 I HN 0.225 nan 8.210 nan 0.000 0.460 817 P HA 0.111 nan 4.420 nan 0.000 0.275 817 P C 0.845 178.040 177.300 -0.174 0.000 1.227 817 P CA -0.178 62.761 63.100 -0.267 0.000 0.781 817 P CB 2.084 33.684 31.700 -0.166 0.000 0.906 818 V N 2.543 122.370 119.914 -0.145 0.000 2.380 818 V HA -0.231 3.706 4.120 -0.304 0.000 0.251 818 V C 2.046 178.092 176.094 -0.080 0.000 1.063 818 V CA 2.044 64.283 62.300 -0.101 0.000 1.055 818 V CB -1.066 30.709 31.823 -0.081 0.000 0.657 818 V HN 0.573 nan 8.190 nan 0.000 0.455 819 D N 0.053 120.409 120.400 -0.073 0.000 2.178 819 D HA 0.117 4.575 4.640 -0.304 0.000 0.201 819 D C 1.171 177.438 176.300 -0.056 0.000 0.980 819 D CA 1.517 55.486 54.000 -0.052 0.000 0.842 819 D CB 0.067 40.845 40.800 -0.038 0.000 0.948 819 D HN 0.591 nan 8.370 nan 0.000 0.472 820 G N -0.411 108.342 108.800 -0.078 0.000 2.570 820 G HA2 -0.110 3.667 3.960 -0.304 0.000 0.686 820 G HA3 -0.110 3.667 3.960 -0.304 0.000 0.686 820 G C -0.690 174.166 174.900 -0.074 0.000 1.257 820 G CA -0.776 44.269 45.100 -0.092 0.000 0.846 820 G HN 0.122 nan 8.290 nan 0.000 0.627 821 L N 0.526 121.692 121.223 -0.094 0.000 2.479 821 L HA 0.394 4.551 4.340 -0.304 0.000 0.249 821 L C 2.181 179.046 176.870 -0.008 0.000 1.178 821 L CA -0.865 53.952 54.840 -0.040 0.000 0.811 821 L CB 0.512 42.533 42.059 -0.063 0.000 1.187 821 L HN 0.735 nan 8.230 nan 0.000 0.480 822 K N 0.486 120.896 120.400 0.016 0.000 2.057 822 K HA -0.138 4.000 4.320 -0.304 0.000 0.207 822 K C 0.640 177.215 176.600 -0.042 0.000 1.049 822 K CA 1.419 57.678 56.287 -0.046 0.000 0.931 822 K CB -0.100 32.312 32.500 -0.147 0.000 0.714 822 K HN 0.526 nan 8.250 nan 0.000 0.440 823 N N 0.924 119.641 118.700 0.028 0.000 2.841 823 N HA 0.018 4.575 4.740 -0.304 0.000 0.257 823 N C 0.581 176.169 175.510 0.130 0.000 1.396 823 N CA -0.153 52.941 53.050 0.074 0.000 0.823 823 N CB 0.644 39.204 38.487 0.121 0.000 1.162 823 N HN 0.002 nan 8.380 nan 0.000 0.503 824 Q N 1.103 120.950 119.800 0.078 0.000 2.170 824 Q HA -0.176 3.981 4.340 -0.304 0.000 0.203 824 Q C 1.458 177.553 176.000 0.158 0.000 0.976 824 Q CA 1.351 57.208 55.803 0.090 0.000 0.858 824 Q CB 0.152 28.902 28.738 0.020 0.000 0.907 824 Q HN 0.551 nan 8.270 nan 0.000 0.433 825 K N -0.137 120.342 120.400 0.131 0.000 2.034 825 K HA -0.172 3.966 4.320 -0.304 0.000 0.214 825 K C 1.833 178.554 176.600 0.202 0.000 1.051 825 K CA 1.669 58.038 56.287 0.137 0.000 0.931 825 K CB -0.399 32.166 32.500 0.107 0.000 0.715 825 K HN 0.171 nan 8.250 nan 0.000 0.446 826 F N -0.389 119.595 119.950 0.057 0.000 2.325 826 F HA -0.122 4.224 4.527 -0.303 0.000 0.299 826 F C 1.798 177.617 175.800 0.033 0.000 1.090 826 F CA 0.433 58.452 58.000 0.031 0.000 1.392 826 F CB 0.001 39.015 39.000 0.022 0.000 1.053 826 F HN 0.090 nan 8.300 nan 0.000 0.521 827 F N 1.391 121.253 119.950 -0.148 0.000 2.113 827 F HA -0.197 4.148 4.527 -0.305 0.000 0.297 827 F C 2.125 177.787 175.800 -0.231 0.000 1.103 827 F CA 1.866 59.721 58.000 -0.241 0.000 1.248 827 F CB -0.714 38.241 39.000 -0.074 0.000 0.999 827 F HN -0.122 nan 8.300 nan 0.000 0.475 828 D N 0.363 120.856 120.400 0.155 0.000 2.123 828 D HA -0.236 4.222 4.640 -0.304 0.000 0.196 828 D C 2.162 178.382 176.300 -0.133 0.000 0.992 828 D CA 1.615 55.648 54.000 0.056 0.000 0.833 828 D CB -0.503 40.363 40.800 0.111 0.000 0.954 828 D HN 0.575 nan 8.370 nan 0.000 0.455 829 E N 0.124 120.245 120.200 -0.130 0.000 2.107 829 E HA -0.148 4.020 4.350 -0.304 0.000 0.191 829 E C 2.174 178.600 176.600 -0.289 0.000 0.982 829 E CA 0.313 56.634 56.400 -0.132 0.000 0.809 829 E CB -0.050 29.658 29.700 0.013 0.000 0.756 829 E HN 0.087 nan 8.360 nan 0.000 0.459 830 L N 1.683 122.563 121.223 -0.571 0.000 2.027 830 L HA -0.135 4.023 4.340 -0.304 0.000 0.206 830 L C 2.697 179.179 176.870 -0.646 0.000 1.074 830 L CA 1.831 56.261 54.840 -0.684 0.000 0.745 830 L CB -0.544 40.864 42.059 -1.085 0.000 0.898 830 L HN 0.051 nan 8.230 nan 0.000 0.433 831 R N -0.655 119.343 120.500 -0.838 0.000 2.083 831 R HA -0.246 3.912 4.340 -0.304 0.000 0.237 831 R C 2.411 178.566 176.300 -0.242 0.000 1.137 831 R CA 2.287 58.001 56.100 -0.644 0.000 0.951 831 R CB -0.510 29.432 30.300 -0.597 0.000 0.851 831 R HN 0.471 nan 8.270 nan 0.000 0.434 832 M N 0.829 120.314 119.600 -0.191 0.000 2.106 832 M HA -0.238 4.060 4.480 -0.304 0.000 0.259 832 M C 1.196 177.450 176.300 -0.076 0.000 1.068 832 M CA 1.979 57.230 55.300 -0.081 0.000 1.100 832 M CB -0.245 32.313 32.600 -0.070 0.000 1.351 832 M HN 0.208 nan 8.290 nan 0.000 0.404 833 N N -0.175 118.447 118.700 -0.130 0.000 2.106 833 N HA -0.154 4.403 4.740 -0.304 0.000 0.188 833 N C 1.468 176.839 175.510 -0.233 0.000 1.029 833 N CA 1.593 54.533 53.050 -0.184 0.000 0.848 833 N CB -0.809 37.542 38.487 -0.225 0.000 1.007 833 N HN 0.485 nan 8.380 nan 0.000 0.423 834 Y N 1.515 121.667 120.300 -0.246 0.000 2.256 834 Y HA -0.036 4.331 4.550 -0.305 0.000 0.288 834 Y C 2.269 178.143 175.900 -0.044 0.000 1.155 834 Y CA 0.732 58.745 58.100 -0.145 0.000 1.203 834 Y CB -0.405 38.052 38.460 -0.005 0.000 0.980 834 Y HN 0.059 nan 8.280 nan 0.000 0.530 835 I N -0.251 120.403 120.570 0.139 0.000 2.179 835 I HA -0.335 3.653 4.170 -0.304 0.000 0.242 835 I C 2.243 178.419 176.117 0.099 0.000 1.088 835 I CA 1.461 62.882 61.300 0.201 0.000 1.357 835 I CB -0.431 37.725 38.000 0.261 0.000 1.051 835 I HN 0.152 nan 8.210 nan 0.000 0.409 836 K N 0.594 120.982 120.400 -0.019 0.000 2.044 836 K HA -0.206 3.932 4.320 -0.304 0.000 0.210 836 K C 2.065 178.599 176.600 -0.110 0.000 1.049 836 K CA 1.381 57.620 56.287 -0.080 0.000 0.927 836 K CB -0.174 32.249 32.500 -0.129 0.000 0.713 836 K HN 0.255 nan 8.250 nan 0.000 0.443 837 E N 0.960 121.022 120.200 -0.230 0.000 2.097 837 E HA -0.216 3.951 4.350 -0.304 0.000 0.196 837 E C 2.042 178.624 176.600 -0.029 0.000 1.000 837 E CA 0.897 57.115 56.400 -0.304 0.000 0.804 837 E CB -0.321 28.868 29.700 -0.853 0.000 0.740 837 E HN 0.165 nan 8.360 nan 0.000 0.454 838 L N 1.722 122.989 121.223 0.074 0.000 1.994 838 L HA -0.193 3.965 4.340 -0.304 0.000 0.208 838 L C 1.961 178.932 176.870 0.170 0.000 1.071 838 L CA 2.224 57.167 54.840 0.172 0.000 0.745 838 L CB -0.787 41.410 42.059 0.230 0.000 0.892 838 L HN -0.026 nan 8.230 nan 0.000 0.431 839 D N -0.882 119.605 120.400 0.145 0.000 2.104 839 D HA -0.268 4.189 4.640 -0.304 0.000 0.194 839 D C 2.400 178.720 176.300 0.035 0.000 0.994 839 D CA 1.497 55.535 54.000 0.063 0.000 0.830 839 D CB -0.106 40.630 40.800 -0.105 0.000 0.959 839 D HN 0.289 nan 8.370 nan 0.000 0.452 840 R N -0.064 120.440 120.500 0.006 0.000 2.096 840 R HA -0.163 3.994 4.340 -0.304 0.000 0.240 840 R C 2.149 178.475 176.300 0.044 0.000 1.139 840 R CA 1.417 57.518 56.100 0.002 0.000 0.952 840 R CB -0.260 30.020 30.300 -0.032 0.000 0.854 840 R HN 0.225 nan 8.270 nan 0.000 0.436 841 I N 1.045 121.662 120.570 0.078 0.000 2.127 841 I HA -0.301 3.687 4.170 -0.304 0.000 0.241 841 I C 2.442 178.618 176.117 0.098 0.000 1.075 841 I CA 1.469 62.831 61.300 0.103 0.000 1.334 841 I CB -1.051 37.031 38.000 0.138 0.000 1.040 841 I HN 0.299 nan 8.210 nan 0.000 0.405 842 I N 1.123 121.760 120.570 0.112 0.000 2.091 842 I HA -0.269 3.718 4.170 -0.304 0.000 0.239 842 I C 1.988 178.154 176.117 0.082 0.000 1.061 842 I CA 1.564 62.932 61.300 0.113 0.000 1.317 842 I CB -0.546 37.545 38.000 0.152 0.000 1.031 842 I HN 0.145 nan 8.210 nan 0.000 0.401 843 A N -0.431 122.425 122.820 0.059 0.000 2.190 843 A HA -0.010 4.127 4.320 -0.304 0.000 0.226 843 A C 1.031 178.637 177.584 0.036 0.000 1.402 843 A CA 0.337 52.397 52.037 0.037 0.000 1.288 843 A CB -1.243 17.763 19.000 0.011 0.000 0.833 843 A HN 0.615 nan 8.150 nan 0.000 0.564 844 C N -1.482 117.847 119.300 0.048 0.000 2.849 844 C HA 0.468 4.745 4.460 -0.304 0.000 0.271 844 C C 1.355 176.373 174.990 0.048 0.000 1.519 844 C CA -0.155 58.890 59.018 0.045 0.000 1.783 844 C CB -0.971 26.799 27.740 0.051 0.000 2.869 844 C HN 0.833 nan 8.230 nan 0.000 0.527 845 K N -0.405 120.024 120.400 0.048 0.000 2.563 845 K HA 0.178 4.316 4.320 -0.304 0.000 0.189 845 K C 0.259 176.886 176.600 0.044 0.000 1.803 845 K CA -0.131 56.184 56.287 0.048 0.000 1.139 845 K CB 0.387 32.922 32.500 0.058 0.000 1.648 845 K HN 0.133 nan 8.250 nan 0.000 0.583 846 R N 0.654 121.181 120.500 0.045 0.000 2.546 846 R HA 0.292 4.450 4.340 -0.304 0.000 0.266 846 R C 0.586 176.904 176.300 0.030 0.000 1.086 846 R CA -0.098 56.026 56.100 0.040 0.000 1.160 846 R CB 0.808 31.135 30.300 0.046 0.000 1.138 846 R HN -0.102 nan 8.270 nan 0.000 0.567 847 K N -0.513 119.902 120.400 0.025 0.000 2.603 847 K HA 0.272 4.410 4.320 -0.304 0.000 0.205 847 K C -0.510 176.100 176.600 0.015 0.000 1.500 847 K CA 0.136 56.434 56.287 0.018 0.000 1.059 847 K CB 0.290 32.801 32.500 0.018 0.000 1.416 847 K HN 0.484 nan 8.250 nan 0.000 0.562 848 N N 1.447 120.158 118.700 0.018 0.000 2.415 848 N HA 0.072 4.630 4.740 -0.304 0.000 0.248 848 N C -2.105 173.414 175.510 0.014 0.000 1.271 848 N CA -1.087 51.973 53.050 0.015 0.000 0.913 848 N CB 0.391 38.889 38.487 0.019 0.000 1.129 848 N HN -0.052 nan 8.380 nan 0.000 0.444 849 P HA 0.038 nan 4.420 nan 0.000 0.221 849 P C 0.602 177.907 177.300 0.010 0.000 1.155 849 P CA 1.018 64.120 63.100 0.004 0.000 0.812 849 P CB 0.362 32.062 31.700 -0.000 0.000 0.801 850 T N -1.496 113.065 114.554 0.013 0.000 2.937 850 T HA -0.070 4.098 4.350 -0.304 0.000 0.260 850 T C 1.956 176.676 174.700 0.033 0.000 1.051 850 T CA 1.193 63.304 62.100 0.017 0.000 1.141 850 T CB -0.811 68.064 68.868 0.011 0.000 0.879 850 T HN 0.034 nan 8.240 nan 0.000 0.459 851 S N 0.575 116.296 115.700 0.035 0.000 2.354 851 S HA -0.182 4.106 4.470 -0.304 0.000 0.219 851 S C 2.374 177.014 174.600 0.066 0.000 1.035 851 S CA 1.643 59.872 58.200 0.048 0.000 1.037 851 S CB -0.884 62.342 63.200 0.042 0.000 0.956 851 S HN 0.673 nan 8.310 nan 0.000 0.428 852 C N 0.820 120.155 119.300 0.058 0.000 2.413 852 C HA -0.009 4.268 4.460 -0.304 0.000 0.277 852 C C 3.210 178.261 174.990 0.102 0.000 1.265 852 C CA 1.082 60.143 59.018 0.072 0.000 1.752 852 C CB -1.695 26.067 27.740 0.037 0.000 1.998 852 C HN 0.737 nan 8.230 nan 0.000 0.489 853 S N 0.270 116.017 115.700 0.078 0.000 2.348 853 S HA -0.203 4.085 4.470 -0.304 0.000 0.221 853 S C 2.257 176.964 174.600 0.178 0.000 1.033 853 S CA 1.425 59.687 58.200 0.103 0.000 1.010 853 S CB -0.434 62.797 63.200 0.051 0.000 0.891 853 S HN 0.642 nan 8.310 nan 0.000 0.442 854 R N 0.211 120.791 120.500 0.134 0.000 2.115 854 R HA -0.039 4.119 4.340 -0.304 0.000 0.230 854 R C 2.454 178.880 176.300 0.210 0.000 1.111 854 R CA 1.286 57.482 56.100 0.161 0.000 0.976 854 R CB -0.263 30.096 30.300 0.099 0.000 0.870 854 R HN 0.255 nan 8.270 nan 0.000 0.445 855 R N 0.246 120.852 120.500 0.177 0.000 2.073 855 R HA -0.151 4.007 4.340 -0.304 0.000 0.234 855 R C 1.923 178.332 176.300 0.181 0.000 1.134 855 R CA 1.700 57.897 56.100 0.161 0.000 0.952 855 R CB -1.110 29.277 30.300 0.145 0.000 0.850 855 R HN 0.255 nan 8.270 nan 0.000 0.433 856 F N -0.082 119.910 119.950 0.071 0.000 2.161 856 F HA -0.203 4.143 4.527 -0.302 0.000 0.300 856 F C 1.870 177.701 175.800 0.052 0.000 1.089 856 F CA 1.633 59.652 58.000 0.033 0.000 1.282 856 F CB -0.584 38.431 39.000 0.025 0.000 1.010 856 F HN 0.179 nan 8.300 nan 0.000 0.485 857 Y N 1.223 121.569 120.300 0.076 0.000 2.181 857 Y HA -0.241 4.125 4.550 -0.308 0.000 0.288 857 Y C 2.385 178.248 175.900 -0.063 0.000 1.146 857 Y CA 2.127 60.240 58.100 0.022 0.000 1.164 857 Y CB -0.750 37.750 38.460 0.066 0.000 0.982 857 Y HN 0.231 nan 8.280 nan 0.000 0.515 858 Q N -0.047 119.711 119.800 -0.069 0.000 2.020 858 Q HA -0.187 3.971 4.340 -0.304 0.000 0.202 858 Q C 2.322 178.206 176.000 -0.192 0.000 0.982 858 Q CA 2.196 57.911 55.803 -0.147 0.000 0.838 858 Q CB -0.439 28.298 28.738 -0.001 0.000 0.899 858 Q HN 0.482 nan 8.270 nan 0.000 0.423 859 L N 0.725 121.847 121.223 -0.168 0.000 2.012 859 L HA -0.181 3.977 4.340 -0.304 0.000 0.210 859 L C 2.754 179.445 176.870 -0.297 0.000 1.073 859 L CA 1.696 56.430 54.840 -0.176 0.000 0.748 859 L CB -1.506 40.463 42.059 -0.150 0.000 0.891 859 L HN 0.406 nan 8.230 nan 0.000 0.431 860 T N -2.751 111.463 114.554 -0.567 0.000 2.849 860 T HA -0.154 4.013 4.350 -0.304 0.000 0.270 860 T C 1.874 176.472 174.700 -0.171 0.000 1.066 860 T CA 0.848 62.531 62.100 -0.695 0.000 1.130 860 T CB -0.155 68.005 68.868 -1.180 0.000 0.864 860 T HN 0.169 nan 8.240 nan 0.000 0.481 861 K N 0.603 120.882 120.400 -0.201 0.000 2.044 861 K HA 0.206 4.344 4.320 -0.304 0.000 0.204 861 K C 2.254 178.814 176.600 -0.067 0.000 1.049 861 K CA 0.516 56.711 56.287 -0.153 0.000 0.945 861 K CB -0.817 31.436 32.500 -0.412 0.000 0.724 861 K HN 0.286 nan 8.250 nan 0.000 0.440 862 L N 1.899 123.067 121.223 -0.091 0.000 2.043 862 L HA -0.173 3.984 4.340 -0.304 0.000 0.212 862 L C 2.132 179.019 176.870 0.028 0.000 1.075 862 L CA 1.501 56.324 54.840 -0.028 0.000 0.752 862 L CB -0.608 41.443 42.059 -0.013 0.000 0.891 862 L HN 0.100 nan 8.230 nan 0.000 0.432 863 L N -0.965 120.261 121.223 0.004 0.000 2.017 863 L HA -0.237 3.921 4.340 -0.304 0.000 0.208 863 L C 2.325 179.212 176.870 0.028 0.000 1.073 863 L CA 1.561 56.394 54.840 -0.013 0.000 0.745 863 L CB -0.788 41.289 42.059 0.031 0.000 0.894 863 L HN 0.299 nan 8.230 nan 0.000 0.432 864 D N -0.275 120.197 120.400 0.120 0.000 2.123 864 D HA -0.167 4.291 4.640 -0.304 0.000 0.196 864 D C 2.300 178.696 176.300 0.160 0.000 0.992 864 D CA 1.768 55.878 54.000 0.182 0.000 0.833 864 D CB -0.116 40.905 40.800 0.368 0.000 0.954 864 D HN 0.361 nan 8.370 nan 0.000 0.455 865 S N -0.143 115.623 115.700 0.110 0.000 2.500 865 S HA -0.081 4.206 4.470 -0.304 0.000 0.239 865 S C 2.104 176.750 174.600 0.075 0.000 0.989 865 S CA 0.461 58.717 58.200 0.093 0.000 0.951 865 S CB -0.344 62.886 63.200 0.050 0.000 0.759 865 S HN 0.079 nan 8.310 nan 0.000 0.523 866 V N 1.435 121.381 119.914 0.053 0.000 2.453 866 V HA -0.112 3.826 4.120 -0.304 0.000 0.247 866 V C 2.906 179.001 176.094 0.001 0.000 1.048 866 V CA 1.395 63.720 62.300 0.042 0.000 1.049 866 V CB -0.756 31.075 31.823 0.012 0.000 0.672 866 V HN 0.402 nan 8.190 nan 0.000 0.457 867 Q N -0.088 119.696 119.800 -0.026 0.000 2.014 867 Q HA -0.185 3.973 4.340 -0.304 0.000 0.207 867 Q C 0.420 176.451 176.000 0.052 0.000 0.993 867 Q CA 2.288 58.064 55.803 -0.045 0.000 0.850 867 Q CB -2.179 26.428 28.738 -0.218 0.000 0.916 867 Q HN 0.492 nan 8.270 nan 0.000 0.417 868 P HA -0.113 nan 4.420 nan 0.000 0.216 868 P C 1.417 178.751 177.300 0.056 0.000 1.150 868 P CA 1.092 64.257 63.100 0.109 0.000 0.837 868 P CB -0.151 31.619 31.700 0.116 0.000 0.786 869 I N -0.703 119.886 120.570 0.032 0.000 2.163 869 I HA -0.221 3.767 4.170 -0.304 0.000 0.240 869 I C 2.374 178.457 176.117 -0.056 0.000 1.081 869 I CA 1.417 62.717 61.300 -0.000 0.000 1.353 869 I CB -0.986 37.016 38.000 0.003 0.000 1.054 869 I HN -0.095 nan 8.210 nan 0.000 0.407 870 A N 0.700 123.460 122.820 -0.100 0.000 1.908 870 A HA -0.245 3.892 4.320 -0.304 0.000 0.218 870 A C 2.424 179.831 177.584 -0.296 0.000 1.181 870 A CA 1.526 53.397 52.037 -0.278 0.000 0.627 870 A CB -0.601 18.240 19.000 -0.265 0.000 0.818 870 A HN 0.249 nan 8.150 nan 0.000 0.445 871 R N 0.021 120.505 120.500 -0.027 0.000 2.152 871 R HA -0.103 4.054 4.340 -0.304 0.000 0.232 871 R C 1.767 178.125 176.300 0.096 0.000 1.117 871 R CA 1.662 57.834 56.100 0.120 0.000 0.981 871 R CB -0.381 29.989 30.300 0.118 0.000 0.870 871 R HN 0.763 nan 8.270 nan 0.000 0.451 872 E N -0.158 120.072 120.200 0.051 0.000 2.112 872 E HA -0.076 4.091 4.350 -0.304 0.000 0.190 872 E C 2.033 178.710 176.600 0.130 0.000 0.979 872 E CA 0.666 57.122 56.400 0.093 0.000 0.814 872 E CB 0.045 29.787 29.700 0.070 0.000 0.762 872 E HN 0.267 nan 8.360 nan 0.000 0.460 873 L N -0.160 121.076 121.223 0.023 0.000 2.156 873 L HA -0.115 4.042 4.340 -0.304 0.000 0.208 873 L C 2.147 179.106 176.870 0.149 0.000 1.095 873 L CA 0.998 55.864 54.840 0.044 0.000 0.770 873 L CB -0.429 41.559 42.059 -0.119 0.000 0.914 873 L HN 0.194 nan 8.230 nan 0.000 0.439 874 H N -0.980 118.147 119.070 0.094 0.000 2.293 874 H HA -0.229 4.145 4.556 -0.303 0.000 0.300 874 H C 2.362 177.813 175.328 0.204 0.000 1.082 874 H CA 1.437 57.550 56.048 0.109 0.000 1.308 874 H CB 0.171 29.944 29.762 0.018 0.000 1.375 874 H HN 0.184 nan 8.280 nan 0.000 0.495 875 Q N 0.470 120.450 119.800 0.301 0.000 2.014 875 Q HA -0.200 3.957 4.340 -0.304 0.000 0.207 875 Q C 2.060 178.253 176.000 0.322 0.000 0.993 875 Q CA 1.905 57.860 55.803 0.253 0.000 0.850 875 Q CB -0.617 28.231 28.738 0.183 0.000 0.916 875 Q HN 0.438 nan 8.270 nan 0.000 0.417 876 F N 0.227 120.291 119.950 0.189 0.000 2.043 876 F HA -0.277 4.068 4.527 -0.302 0.000 0.297 876 F C 2.445 178.385 175.800 0.232 0.000 1.121 876 F CA 2.295 60.405 58.000 0.184 0.000 1.199 876 F CB -1.082 38.001 39.000 0.138 0.000 0.968 876 F HN 0.202 nan 8.300 nan 0.000 0.478 877 T N -0.326 114.563 114.554 0.558 0.000 2.788 877 T HA -0.260 3.908 4.350 -0.304 0.000 0.268 877 T C 1.860 176.767 174.700 0.344 0.000 1.044 877 T CA 1.611 64.021 62.100 0.517 0.000 1.139 877 T CB -0.783 68.410 68.868 0.543 0.000 0.867 877 T HN 0.344 nan 8.240 nan 0.000 0.454 878 F N 2.069 122.126 119.950 0.179 0.000 2.069 878 F HA -0.095 4.249 4.527 -0.304 0.000 0.298 878 F C 2.031 177.821 175.800 -0.016 0.000 1.113 878 F CA 1.980 60.023 58.000 0.073 0.000 1.214 878 F CB -0.485 38.562 39.000 0.079 0.000 0.978 878 F HN 0.143 nan 8.300 nan 0.000 0.474 879 D N 0.518 120.922 120.400 0.006 0.000 2.117 879 D HA -0.181 4.277 4.640 -0.304 0.000 0.197 879 D C 2.260 178.419 176.300 -0.235 0.000 0.987 879 D CA 1.411 55.313 54.000 -0.163 0.000 0.829 879 D CB -0.756 39.992 40.800 -0.087 0.000 0.961 879 D HN 0.330 nan 8.370 nan 0.000 0.460 880 L N 0.663 121.786 121.223 -0.168 0.000 2.079 880 L HA -0.128 4.030 4.340 -0.304 0.000 0.210 880 L C 2.105 178.909 176.870 -0.109 0.000 1.081 880 L CA 1.299 56.120 54.840 -0.031 0.000 0.752 880 L CB -0.739 41.442 42.059 0.203 0.000 0.896 880 L HN 0.015 nan 8.230 nan 0.000 0.433 881 L N -0.828 120.178 121.223 -0.361 0.000 2.017 881 L HA -0.183 3.974 4.340 -0.304 0.000 0.208 881 L C 2.396 178.925 176.870 -0.567 0.000 1.073 881 L CA 1.645 55.981 54.840 -0.840 0.000 0.745 881 L CB -0.597 40.929 42.059 -0.889 0.000 0.894 881 L HN 0.217 nan 8.230 nan 0.000 0.432 882 I N 0.689 120.948 120.570 -0.518 0.000 2.151 882 I HA -0.290 3.698 4.170 -0.304 0.000 0.243 882 I C 1.810 177.784 176.117 -0.238 0.000 1.080 882 I CA 1.768 62.833 61.300 -0.393 0.000 1.339 882 I CB -1.366 36.379 38.000 -0.424 0.000 1.039 882 I HN 0.522 nan 8.210 nan 0.000 0.409 883 K N 0.820 121.105 120.400 -0.192 0.000 2.675 883 K HA 0.212 4.349 4.320 -0.304 0.000 0.213 883 K C 1.337 177.897 176.600 -0.067 0.000 1.074 883 K CA 0.275 56.506 56.287 -0.093 0.000 1.172 883 K CB 0.037 32.502 32.500 -0.057 0.000 0.927 883 K HN 0.197 nan 8.250 nan 0.000 0.471 884 S N 0.703 116.299 115.700 -0.172 0.000 2.383 884 S HA -0.178 4.110 4.470 -0.304 0.000 0.227 884 S C 1.575 176.092 174.600 -0.139 0.000 1.026 884 S CA 0.711 58.817 58.200 -0.156 0.000 0.981 884 S CB -0.593 62.402 63.200 -0.342 0.000 0.818 884 S HN 0.474 nan 8.310 nan 0.000 0.472 885 H N 0.630 119.703 119.070 0.004 0.000 2.470 885 H HA 0.256 4.630 4.556 -0.303 0.000 0.289 885 H C 2.038 177.380 175.328 0.024 0.000 1.033 885 H CA 1.167 57.224 56.048 0.014 0.000 1.331 885 H CB -0.300 29.459 29.762 -0.005 0.000 1.414 885 H HN 0.440 nan 8.280 nan 0.000 0.545 886 M N 0.673 120.342 119.600 0.116 0.000 2.254 886 M HA -0.078 4.220 4.480 -0.304 0.000 0.265 886 M C 1.726 178.081 176.300 0.093 0.000 1.066 886 M CA 1.075 56.425 55.300 0.084 0.000 1.123 886 M CB 0.263 32.893 32.600 0.050 0.000 1.388 886 M HN 0.117 nan 8.290 nan 0.000 0.425 887 V N -4.794 115.189 119.914 0.114 0.000 3.483 887 V HA 0.275 4.213 4.120 -0.304 0.000 0.301 887 V C 0.585 176.765 176.094 0.143 0.000 1.389 887 V CA -0.204 62.200 62.300 0.172 0.000 1.101 887 V CB -0.058 31.955 31.823 0.317 0.000 0.971 887 V HN 0.398 nan 8.190 nan 0.000 0.434 888 S N -0.209 115.554 115.700 0.104 0.000 3.706 888 S HA -0.122 4.166 4.470 -0.304 0.000 0.363 888 S C 0.083 174.706 174.600 0.037 0.000 0.999 888 S CA 0.759 59.007 58.200 0.080 0.000 1.143 888 S CB -1.567 61.677 63.200 0.073 0.000 0.902 888 S HN 0.766 nan 8.310 nan 0.000 0.476 889 V N 1.877 121.812 119.914 0.035 0.000 2.417 889 V HA 0.398 4.336 4.120 -0.304 0.000 0.291 889 V C 0.215 176.363 176.094 0.090 0.000 1.024 889 V CA -0.862 61.437 62.300 -0.001 0.000 0.861 889 V CB 1.820 33.639 31.823 -0.005 0.000 0.985 889 V HN 0.341 nan 8.190 nan 0.000 0.436 890 D N 4.019 124.431 120.400 0.019 0.000 2.193 890 D HA 0.445 4.903 4.640 -0.304 0.000 0.244 890 D C -0.977 175.344 176.300 0.035 0.000 1.064 890 D CA -0.045 54.002 54.000 0.077 0.000 0.845 890 D CB 2.021 42.837 40.800 0.026 0.000 1.148 890 D HN 0.251 nan 8.370 nan 0.000 0.464 891 F N 2.024 121.935 119.950 -0.065 0.000 2.426 891 F HA 0.309 4.654 4.527 -0.304 0.000 0.348 891 F C -1.769 174.006 175.800 -0.042 0.000 1.124 891 F CA -2.146 55.822 58.000 -0.053 0.000 1.008 891 F CB 1.217 40.184 39.000 -0.055 0.000 1.139 891 F HN 0.006 nan 8.300 nan 0.000 0.452 892 P HA -0.008 nan 4.420 nan 0.000 0.270 892 P C 1.056 178.383 177.300 0.046 0.000 1.227 892 P CA -0.054 63.063 63.100 0.030 0.000 0.788 892 P CB 0.702 32.390 31.700 -0.020 0.000 0.926 893 E N 1.083 121.296 120.200 0.023 0.000 2.072 893 E HA -0.303 3.865 4.350 -0.304 0.000 0.218 893 E C 1.435 178.037 176.600 0.004 0.000 1.051 893 E CA 2.055 58.464 56.400 0.015 0.000 0.880 893 E CB -0.302 29.399 29.700 0.003 0.000 0.783 893 E HN 0.362 nan 8.360 nan 0.000 0.473 894 M N -0.517 119.070 119.600 -0.023 0.000 2.132 894 M HA -0.152 4.146 4.480 -0.304 0.000 0.263 894 M C 2.580 178.838 176.300 -0.070 0.000 1.065 894 M CA 1.156 56.423 55.300 -0.054 0.000 1.122 894 M CB -0.274 32.273 32.600 -0.088 0.000 1.365 894 M HN 0.259 nan 8.290 nan 0.000 0.411 895 M N 0.363 119.925 119.600 -0.063 0.000 2.149 895 M HA -0.162 4.136 4.480 -0.304 0.000 0.261 895 M C 2.466 178.832 176.300 0.111 0.000 1.064 895 M CA 1.868 57.146 55.300 -0.037 0.000 1.102 895 M CB -1.102 31.503 32.600 0.008 0.000 1.369 895 M HN 0.383 nan 8.290 nan 0.000 0.408 896 A N -0.558 122.337 122.820 0.125 0.000 1.898 896 A HA -0.180 3.958 4.320 -0.304 0.000 0.216 896 A C 2.086 179.685 177.584 0.025 0.000 1.181 896 A CA 1.737 53.815 52.037 0.068 0.000 0.620 896 A CB -0.698 18.326 19.000 0.039 0.000 0.819 896 A HN 0.576 nan 8.150 nan 0.000 0.442 897 E N -0.324 119.888 120.200 0.020 0.000 2.106 897 E HA -0.142 4.026 4.350 -0.304 0.000 0.192 897 E C 1.854 178.475 176.600 0.036 0.000 0.984 897 E CA 1.081 57.491 56.400 0.017 0.000 0.806 897 E CB -0.155 29.546 29.700 0.002 0.000 0.750 897 E HN 0.667 nan 8.360 nan 0.000 0.458 898 I N 0.677 121.264 120.570 0.028 0.000 2.286 898 I HA -0.227 3.761 4.170 -0.304 0.000 0.245 898 I C 2.249 178.481 176.117 0.192 0.000 1.104 898 I CA 0.729 62.070 61.300 0.068 0.000 1.397 898 I CB -0.041 37.928 38.000 -0.051 0.000 1.072 898 I HN 0.177 nan 8.210 nan 0.000 0.417 899 I N 0.420 121.123 120.570 0.222 0.000 2.493 899 I HA -0.239 3.749 4.170 -0.304 0.000 0.254 899 I C 2.445 178.718 176.117 0.260 0.000 1.160 899 I CA 1.481 62.968 61.300 0.311 0.000 1.445 899 I CB -0.260 37.932 38.000 0.320 0.000 1.086 899 I HN 0.307 nan 8.210 nan 0.000 0.433 900 S N -0.864 114.930 115.700 0.156 0.000 2.503 900 S HA 0.083 4.371 4.470 -0.304 0.000 0.217 900 S C 1.541 176.226 174.600 0.143 0.000 0.999 900 S CA 0.085 58.373 58.200 0.146 0.000 0.914 900 S CB 0.223 63.452 63.200 0.049 0.000 0.782 900 S HN 0.204 nan 8.310 nan 0.000 0.520 901 V N 0.658 120.648 119.914 0.127 0.000 3.013 901 V HA 0.130 4.068 4.120 -0.304 0.000 0.238 901 V C 2.453 178.627 176.094 0.133 0.000 1.161 901 V CA 0.479 62.843 62.300 0.108 0.000 1.170 901 V CB -0.037 31.832 31.823 0.076 0.000 0.917 901 V HN 0.305 nan 8.190 nan 0.000 0.478 902 Q N 0.053 119.953 119.800 0.167 0.000 2.178 902 Q HA 0.078 4.235 4.340 -0.304 0.000 0.195 902 Q C 2.380 178.506 176.000 0.209 0.000 0.960 902 Q CA 1.146 57.094 55.803 0.243 0.000 0.843 902 Q CB -0.741 28.140 28.738 0.237 0.000 0.927 902 Q HN 0.440 nan 8.270 nan 0.000 0.487 903 V N 2.504 122.531 119.914 0.188 0.000 2.317 903 V HA -0.229 3.709 4.120 -0.304 0.000 0.251 903 V C -0.684 175.376 176.094 -0.057 0.000 1.065 903 V CA 2.289 64.617 62.300 0.047 0.000 1.049 903 V CB -1.823 30.117 31.823 0.195 0.000 0.651 903 V HN 0.214 nan 8.190 nan 0.000 0.450 904 P HA -0.155 nan 4.420 nan 0.000 0.219 904 P C 1.515 178.744 177.300 -0.119 0.000 1.146 904 P CA 1.380 64.395 63.100 -0.141 0.000 0.808 904 P CB -0.074 31.617 31.700 -0.015 0.000 0.779 905 K N -1.009 119.359 120.400 -0.053 0.000 2.155 905 K HA -0.019 4.119 4.320 -0.304 0.000 0.203 905 K C 1.995 178.506 176.600 -0.147 0.000 1.052 905 K CA 0.991 57.232 56.287 -0.076 0.000 0.948 905 K CB -0.390 32.094 32.500 -0.027 0.000 0.728 905 K HN 0.195 nan 8.250 nan 0.000 0.448 906 I N 1.004 121.467 120.570 -0.179 0.000 2.233 906 I HA -0.238 3.750 4.170 -0.304 0.000 0.243 906 I C 2.068 178.087 176.117 -0.163 0.000 1.093 906 I CA 1.104 62.276 61.300 -0.213 0.000 1.380 906 I CB -0.162 37.652 38.000 -0.311 0.000 1.067 906 I HN 0.086 nan 8.210 nan 0.000 0.413 907 L N 0.385 121.498 121.223 -0.184 0.000 2.201 907 L HA -0.146 4.012 4.340 -0.304 0.000 0.212 907 L C 2.451 179.232 176.870 -0.148 0.000 1.105 907 L CA 1.389 56.125 54.840 -0.173 0.000 0.775 907 L CB -0.506 41.380 42.059 -0.290 0.000 0.913 907 L HN 0.354 nan 8.230 nan 0.000 0.440 908 S N -1.007 114.606 115.700 -0.145 0.000 2.575 908 S HA 0.171 4.459 4.470 -0.304 0.000 0.215 908 S C 1.500 176.048 174.600 -0.085 0.000 0.966 908 S CA 0.324 58.459 58.200 -0.107 0.000 0.911 908 S CB 0.469 63.611 63.200 -0.097 0.000 0.780 908 S HN 0.517 nan 8.310 nan 0.000 0.514 909 G N 1.591 110.334 108.800 -0.094 0.000 2.162 909 G HA2 -0.300 3.478 3.960 -0.304 0.000 0.260 909 G HA3 -0.300 3.478 3.960 -0.304 0.000 0.260 909 G C 0.731 175.574 174.900 -0.095 0.000 0.976 909 G CA 0.557 45.608 45.100 -0.082 0.000 0.655 909 G HN 0.568 nan 8.290 nan 0.000 0.533 910 K N -0.864 119.469 120.400 -0.111 0.000 2.296 910 K HA 0.316 4.453 4.320 -0.304 0.000 0.200 910 K C 0.734 177.224 176.600 -0.183 0.000 1.048 910 K CA 0.988 57.205 56.287 -0.117 0.000 0.966 910 K CB 0.557 33.002 32.500 -0.091 0.000 0.754 910 K HN 0.313 nan 8.250 nan 0.000 0.466 911 V N 1.960 121.725 119.914 -0.249 0.000 2.540 911 V HA 0.270 4.208 4.120 -0.304 0.000 0.302 911 V C -0.716 175.221 176.094 -0.260 0.000 1.035 911 V CA -0.878 61.191 62.300 -0.385 0.000 0.873 911 V CB 1.742 33.125 31.823 -0.734 0.000 0.992 911 V HN 0.064 nan 8.190 nan 0.000 0.428 912 K N 4.814 125.088 120.400 -0.210 0.000 2.469 912 K HA 0.578 4.716 4.320 -0.304 0.000 0.254 912 K C -2.937 173.598 176.600 -0.108 0.000 0.939 912 K CA -1.921 54.298 56.287 -0.114 0.000 0.812 912 K CB 2.695 35.163 32.500 -0.053 0.000 1.301 912 K HN 0.321 nan 8.250 nan 0.000 0.433 913 P HA 0.116 nan 4.420 nan 0.000 0.269 913 P C -0.672 176.521 177.300 -0.179 0.000 1.215 913 P CA -0.068 62.909 63.100 -0.205 0.000 0.780 913 P CB 0.486 31.945 31.700 -0.401 0.000 0.898 914 I N 2.753 123.191 120.570 -0.219 0.000 2.306 914 I HA 0.229 4.217 4.170 -0.304 0.000 0.288 914 I C -0.168 175.796 176.117 -0.254 0.000 1.036 914 I CA -0.560 60.651 61.300 -0.148 0.000 1.221 914 I CB 0.106 38.041 38.000 -0.109 0.000 1.385 914 I HN 0.295 nan 8.210 nan 0.000 0.472 915 Y N 4.732 124.960 120.300 -0.120 0.000 2.307 915 Y HA 0.219 4.585 4.550 -0.306 0.000 0.324 915 Y C 0.815 176.615 175.900 -0.166 0.000 1.238 915 Y CA -0.050 57.995 58.100 -0.092 0.000 1.280 915 Y CB 0.892 39.352 38.460 0.001 0.000 1.248 915 Y HN 0.415 nan 8.280 nan 0.000 0.508 916 F N -0.398 119.602 119.950 0.084 0.000 2.149 916 F HA -0.076 4.269 4.527 -0.303 0.000 0.294 916 F C 1.249 176.901 175.800 -0.246 0.000 1.095 916 F CA 1.094 59.011 58.000 -0.138 0.000 1.276 916 F CB 0.114 38.928 39.000 -0.309 0.000 1.023 916 F HN 0.486 nan 8.300 nan 0.000 0.480 917 H N -1.080 118.173 119.070 0.304 0.000 2.630 917 H HA 0.446 4.822 4.556 -0.300 0.000 0.343 917 H C 0.041 175.432 175.328 0.104 0.000 1.232 917 H CA -0.017 56.144 56.048 0.189 0.000 1.294 917 H CB 1.147 31.000 29.762 0.153 0.000 1.746 917 H HN -0.041 nan 8.280 nan 0.000 0.593 918 T N 0.000 114.668 114.554 0.190 0.000 3.816 918 T HA 0.000 4.168 4.350 -0.304 0.000 0.228 918 T CA 0.000 62.129 62.100 0.049 0.000 1.349 918 T CB 0.000 68.892 68.868 0.041 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658