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 1qfh_1_A DATA FIRST_RESID 646 DATA SEQUENCE KPAPSAEHSY AEGEGLVKVF DNAPAEFTIF AVDTKGVART DGGDPFEVAI DATA SEQUENCE NGPDGLVVDA KVTDNNDGTY GVVYDAPVEG NYNVNVTLRG NPIKNMPIDV DATA SEQUENCE KCIEGANGED SSFGSFTFTV AAKNKKGEVK TYGGDKFEVS ITGPAEEITL DATA SEQUENCE DAIDNQDGTY TAAYSLVGNG RFSTGVKLNG KHIEGSPFKQ VLGNPGKKNP DATA SEQUENCE EVKSFTTTRT AN 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 646 K HA 0.000 nan 4.320 nan 0.000 0.191 646 K C 0.000 176.613 176.600 0.022 0.000 0.988 646 K CA 0.000 56.297 56.287 0.017 0.000 0.838 646 K CB 0.000 32.508 32.500 0.014 0.000 1.064 647 P HA 0.479 nan 4.420 nan 0.000 0.260 647 P C -0.490 176.834 177.300 0.040 0.000 1.172 647 P CA 0.590 63.710 63.100 0.032 0.000 0.760 647 P CB 1.084 32.805 31.700 0.035 0.000 0.773 648 A N 5.415 128.260 122.820 0.041 0.000 2.337 648 A HA 0.687 5.000 4.320 -0.012 0.000 0.329 648 A C -2.513 175.110 177.584 0.065 0.000 1.146 648 A CA -1.774 50.288 52.037 0.042 0.000 0.800 648 A CB 0.930 19.945 19.000 0.027 0.000 1.220 648 A HN 0.391 nan 8.150 nan 0.000 0.472 649 P HA 0.415 nan 4.420 nan 0.000 0.271 649 P C -0.322 177.040 177.300 0.103 0.000 1.218 649 P CA 0.213 63.379 63.100 0.110 0.000 0.780 649 P CB 1.180 32.919 31.700 0.066 0.000 0.901 650 S N 0.835 116.646 115.700 0.185 0.000 2.502 650 S HA 0.562 5.025 4.470 -0.012 0.000 0.304 650 S C 1.124 175.835 174.600 0.185 0.000 1.097 650 S CA -0.386 57.925 58.200 0.186 0.000 1.045 650 S CB 1.276 64.680 63.200 0.340 0.000 1.019 650 S HN 0.392 nan 8.310 nan 0.000 0.481 651 A N 2.154 125.036 122.820 0.103 0.000 1.902 651 A HA 0.206 4.519 4.320 -0.012 0.000 0.217 651 A C 2.132 179.760 177.584 0.073 0.000 1.181 651 A CA 2.398 54.499 52.037 0.107 0.000 0.623 651 A CB -1.219 17.812 19.000 0.052 0.000 0.818 651 A HN 1.271 nan 8.150 nan 0.000 0.443 652 E N -0.739 119.439 120.200 -0.038 0.000 2.204 652 E HA -0.238 4.105 4.350 -0.012 0.000 0.195 652 E C 1.796 178.255 176.600 -0.234 0.000 0.990 652 E CA 1.658 57.948 56.400 -0.184 0.000 0.821 652 E CB -0.889 nan 29.700 nan 0.000 0.750 652 E HN 0.884 nan 8.360 nan 0.000 0.477 653 H N -0.853 118.298 119.070 0.136 0.000 2.604 653 H HA 0.280 4.829 4.556 -0.012 0.000 0.273 653 H C 0.714 176.203 175.328 0.269 0.000 0.971 653 H CA 0.436 56.584 56.048 0.165 0.000 1.249 653 H CB 0.377 30.225 29.762 0.144 0.000 1.449 653 H HN 0.258 nan 8.280 nan 0.000 0.512 654 S N 1.327 117.239 115.700 0.355 0.000 2.579 654 S HA 0.255 4.718 4.470 -0.012 0.000 0.275 654 S C -0.330 174.458 174.600 0.314 0.000 1.345 654 S CA -0.085 58.296 58.200 0.302 0.000 1.031 654 S CB 0.225 63.611 63.200 0.311 0.000 0.892 654 S HN 0.414 nan 8.310 nan 0.000 0.529 655 Y N -1.597 118.795 120.300 0.154 0.000 2.670 655 Y HA 0.808 5.351 4.550 -0.012 0.000 0.334 655 Y C -0.794 175.218 175.900 0.187 0.000 1.185 655 Y CA -1.597 56.580 58.100 0.127 0.000 1.053 655 Y CB 0.717 39.233 38.460 0.093 0.000 1.298 655 Y HN 0.654 nan 8.280 nan 0.000 0.459 656 A N 0.895 123.888 122.820 0.288 0.000 2.413 656 A HA 0.844 5.157 4.320 -0.012 0.000 0.307 656 A C -1.373 176.406 177.584 0.324 0.000 1.087 656 A CA -0.782 51.414 52.037 0.266 0.000 0.750 656 A CB 1.840 20.918 19.000 0.130 0.000 1.296 656 A HN 0.798 nan 8.150 nan 0.000 0.423 657 E N -0.444 120.002 120.200 0.409 0.000 2.331 657 E HA 0.635 4.978 4.350 -0.012 0.000 0.275 657 E C -0.425 176.369 176.600 0.324 0.000 0.895 657 E CA -0.426 56.170 56.400 0.327 0.000 0.753 657 E CB 2.640 32.562 29.700 0.370 0.000 1.216 657 E HN 1.410 nan 8.360 nan 0.000 0.434 658 G N 1.314 110.242 108.800 0.214 0.000 2.340 658 G HA2 -0.018 3.935 3.960 -0.012 0.000 0.300 658 G HA3 -0.018 3.935 3.960 -0.012 0.000 0.300 658 G C -0.100 174.882 174.900 0.138 0.000 1.488 658 G CA -0.675 44.556 45.100 0.218 0.000 0.878 658 G HN 0.366 nan 8.290 nan 0.000 0.618 659 E N 0.183 120.452 120.200 0.114 0.000 2.265 659 E HA -0.063 4.280 4.350 -0.012 0.000 0.196 659 E C 2.436 179.068 176.600 0.053 0.000 0.996 659 E CA 1.277 57.715 56.400 0.064 0.000 0.832 659 E CB -0.267 29.465 29.700 0.053 0.000 0.756 659 E HN 0.705 nan 8.360 nan 0.000 0.491 660 G N 0.225 109.100 108.800 0.125 0.000 2.625 660 G HA2 -0.112 3.841 3.960 -0.012 0.000 0.214 660 G HA3 -0.112 3.841 3.960 -0.012 0.000 0.214 660 G C 1.344 176.331 174.900 0.144 0.000 1.132 660 G CA 0.119 45.319 45.100 0.166 0.000 0.782 660 G HN 0.200 nan 8.290 nan 0.000 0.538 661 L N -0.241 120.994 121.223 0.020 0.000 2.766 661 L HA 0.247 4.580 4.340 -0.012 0.000 0.242 661 L C 1.663 178.511 176.870 -0.036 0.000 1.136 661 L CA -0.196 54.597 54.840 -0.079 0.000 0.933 661 L CB 0.705 42.648 42.059 -0.193 0.000 1.241 661 L HN 0.064 nan 8.230 nan 0.000 0.522 662 V N -1.109 118.793 119.914 -0.019 0.000 2.939 662 V HA 0.140 4.253 4.120 -0.012 0.000 0.228 662 V C 0.331 176.388 176.094 -0.060 0.000 1.162 662 V CA 0.272 62.554 62.300 -0.030 0.000 1.222 662 V CB 0.558 32.370 31.823 -0.018 0.000 1.053 662 V HN 0.175 nan 8.190 nan 0.000 0.504 663 K N 0.486 120.826 120.400 -0.100 0.000 2.535 663 K HA 0.632 4.945 4.320 -0.012 0.000 0.250 663 K C -1.942 174.476 176.600 -0.304 0.000 0.948 663 K CA -0.250 55.913 56.287 -0.206 0.000 0.796 663 K CB 2.385 34.733 32.500 -0.252 0.000 1.216 663 K HN 0.068 nan 8.250 nan 0.000 0.432 664 V N 4.623 124.340 119.914 -0.329 0.000 2.715 664 V HA 0.564 4.677 4.120 -0.012 0.000 0.310 664 V C -0.819 175.015 176.094 -0.433 0.000 1.054 664 V CA -0.722 61.384 62.300 -0.323 0.000 0.928 664 V CB 1.381 33.065 31.823 -0.232 0.000 1.007 664 V HN 0.606 nan 8.190 nan 0.000 0.437 665 F N 1.935 121.828 119.950 -0.095 0.000 2.458 665 F HA 0.386 4.906 4.527 -0.012 0.000 0.330 665 F C 1.146 176.893 175.800 -0.088 0.000 1.082 665 F CA -0.932 57.026 58.000 -0.070 0.000 0.995 665 F CB 1.302 40.267 39.000 -0.057 0.000 1.170 665 F HN 0.691 nan 8.300 nan 0.000 0.478 666 D N -0.326 120.161 120.400 0.145 0.000 2.363 666 D HA -0.099 4.534 4.640 -0.012 0.000 0.226 666 D C 0.413 176.743 176.300 0.050 0.000 1.020 666 D CA 0.539 54.578 54.000 0.065 0.000 0.892 666 D CB -0.503 40.344 40.800 0.079 0.000 0.900 666 D HN 0.527 nan 8.370 nan 0.000 0.531 667 N N 0.157 118.892 118.700 0.059 0.000 2.299 667 N HA 0.293 5.026 4.740 -0.012 0.000 0.246 667 N C -0.665 174.841 175.510 -0.008 0.000 1.254 667 N CA -0.489 52.568 53.050 0.012 0.000 0.879 667 N CB 0.602 39.085 38.487 -0.007 0.000 1.214 667 N HN 0.173 nan 8.380 nan 0.000 0.510 668 A N 0.619 123.444 122.820 0.008 0.000 2.520 668 A HA 0.703 5.016 4.320 -0.012 0.000 0.298 668 A C -3.041 174.512 177.584 -0.051 0.000 1.051 668 A CA -1.149 50.881 52.037 -0.012 0.000 0.690 668 A CB 1.184 20.190 19.000 0.010 0.000 1.281 668 A HN 0.028 nan 8.150 nan 0.000 0.402 669 P HA 0.385 nan 4.420 nan 0.000 0.268 669 P C -0.288 176.898 177.300 -0.190 0.000 1.204 669 P CA 0.179 63.195 63.100 -0.140 0.000 0.768 669 P CB 0.919 32.562 31.700 -0.095 0.000 0.842 670 A N 3.191 125.777 122.820 -0.390 0.000 2.309 670 A HA 0.344 4.657 4.320 -0.012 0.000 0.290 670 A C -0.011 177.419 177.584 -0.255 0.000 1.206 670 A CA -0.246 51.523 52.037 -0.448 0.000 0.850 670 A CB 0.004 18.374 19.000 -1.050 0.000 1.118 670 A HN 0.541 nan 8.150 nan 0.000 0.523 671 E N 0.842 121.014 120.200 -0.047 0.000 2.238 671 E HA 0.686 5.029 4.350 -0.012 0.000 0.267 671 E C -1.127 175.586 176.600 0.189 0.000 0.887 671 E CA -0.394 56.013 56.400 0.011 0.000 0.769 671 E CB 2.124 31.813 29.700 -0.019 0.000 1.187 671 E HN 0.679 nan 8.360 nan 0.000 0.416 672 F N -1.706 118.267 119.950 0.038 0.000 2.779 672 F HA 0.671 5.191 4.527 -0.012 0.000 0.316 672 F C -1.199 174.595 175.800 -0.009 0.000 1.164 672 F CA -0.804 57.225 58.000 0.047 0.000 0.924 672 F CB 1.454 40.506 39.000 0.086 0.000 1.348 672 F HN 0.149 nan 8.300 nan 0.000 0.467 673 T N 2.245 116.909 114.554 0.182 0.000 2.861 673 T HA 0.614 4.957 4.350 -0.012 0.000 0.287 673 T C -0.657 173.972 174.700 -0.118 0.000 1.003 673 T CA -0.426 61.576 62.100 -0.163 0.000 0.977 673 T CB 1.575 70.176 68.868 -0.445 0.000 0.996 673 T HN 0.592 nan 8.240 nan 0.000 0.448 674 I N 3.068 123.487 120.570 -0.251 0.000 2.312 674 I HA 0.331 4.494 4.170 -0.012 0.000 0.291 674 I C -0.705 175.095 176.117 -0.529 0.000 1.031 674 I CA -0.502 60.637 61.300 -0.268 0.000 1.293 674 I CB 0.462 38.262 38.000 -0.334 0.000 1.403 674 I HN 0.561 nan 8.210 nan 0.000 0.484 675 F N 5.706 125.395 119.950 -0.435 0.000 2.329 675 F HA 0.446 4.966 4.527 -0.012 0.000 0.362 675 F C 0.910 176.467 175.800 -0.406 0.000 1.113 675 F CA -0.629 57.061 58.000 -0.517 0.000 1.212 675 F CB 0.672 39.078 39.000 -0.989 0.000 1.509 675 F HN 0.484 nan 8.300 nan 0.000 0.546 676 A N 3.049 125.833 122.820 -0.059 0.000 2.491 676 A HA 0.487 4.800 4.320 -0.012 0.000 0.261 676 A C -0.215 177.493 177.584 0.207 0.000 1.101 676 A CA -0.155 51.992 52.037 0.183 0.000 0.772 676 A CB -0.006 19.293 19.000 0.498 0.000 1.043 676 A HN 0.466 nan 8.150 nan 0.000 0.501 677 V N 4.857 124.918 119.914 0.246 0.000 2.495 677 V HA 0.269 4.382 4.120 -0.012 0.000 0.298 677 V C 0.044 176.267 176.094 0.215 0.000 1.031 677 V CA -0.793 61.645 62.300 0.231 0.000 0.871 677 V CB 1.775 33.778 31.823 0.301 0.000 0.988 677 V HN 1.086 nan 8.190 nan 0.000 0.432 678 D N 2.696 123.176 120.400 0.134 0.000 2.372 678 D HA -0.008 4.625 4.640 -0.012 0.000 0.243 678 D C 1.056 177.390 176.300 0.057 0.000 1.297 678 D CA -0.036 54.022 54.000 0.095 0.000 0.958 678 D CB 0.743 41.574 40.800 0.052 0.000 1.114 678 D HN 0.394 nan 8.370 nan 0.000 0.496 679 T N -0.760 113.829 114.554 0.059 0.000 3.007 679 T HA -0.034 4.309 4.350 -0.012 0.000 0.270 679 T C 1.724 176.376 174.700 -0.081 0.000 1.107 679 T CA 2.123 64.265 62.100 0.071 0.000 1.118 679 T CB -0.276 68.638 68.868 0.077 0.000 0.889 679 T HN 0.633 nan 8.240 nan 0.000 0.506 680 K N 0.325 120.648 120.400 -0.128 0.000 2.323 680 K HA 0.503 4.816 4.320 -0.012 0.000 0.197 680 K C 1.574 178.016 176.600 -0.263 0.000 1.043 680 K CA 0.898 57.098 56.287 -0.145 0.000 0.997 680 K CB -0.283 nan 32.500 nan 0.000 0.807 680 K HN 0.468 nan 8.250 nan 0.000 0.497 681 G N -0.919 107.681 108.800 -0.333 0.000 2.151 681 G HA2 -0.040 3.913 3.960 -0.012 0.000 0.140 681 G HA3 -0.040 3.913 3.960 -0.012 0.000 0.140 681 G C -0.200 174.654 174.900 -0.076 0.000 1.020 681 G CA -0.055 44.873 45.100 -0.287 0.000 0.688 681 G HN 0.612 nan 8.290 nan 0.000 0.500 682 V N 1.461 121.353 119.914 -0.037 0.000 2.398 682 V HA 0.781 4.894 4.120 -0.012 0.000 0.286 682 V C 1.104 177.234 176.094 0.059 0.000 1.026 682 V CA -0.433 61.877 62.300 0.016 0.000 0.868 682 V CB 1.328 33.156 31.823 0.009 0.000 0.982 682 V HN 1.289 nan 8.190 nan 0.000 0.443 683 A N 6.294 129.167 122.820 0.088 0.000 2.609 683 A HA 0.101 4.414 4.320 -0.012 0.000 0.232 683 A C 0.714 178.355 177.584 0.095 0.000 1.041 683 A CA 0.282 52.388 52.037 0.116 0.000 0.753 683 A CB -0.048 19.023 19.000 0.119 0.000 0.966 683 A HN 0.752 nan 8.150 nan 0.000 0.510 684 R N 1.628 122.195 120.500 0.112 0.000 2.590 684 R HA 0.154 4.487 4.340 -0.012 0.000 0.274 684 R C 0.903 177.243 176.300 0.065 0.000 1.061 684 R CA 0.418 56.578 56.100 0.100 0.000 1.081 684 R CB 0.393 30.780 30.300 0.146 0.000 0.984 684 R HN 0.847 nan 8.270 nan 0.000 0.448 685 T N 0.595 115.179 114.554 0.051 0.000 3.044 685 T HA -0.042 4.301 4.350 -0.012 0.000 0.255 685 T C 0.299 175.007 174.700 0.014 0.000 1.073 685 T CA 0.834 62.952 62.100 0.029 0.000 1.125 685 T CB 0.090 68.974 68.868 0.027 0.000 0.908 685 T HN 0.707 nan 8.240 nan 0.000 0.480 686 D N -0.466 119.949 120.400 0.024 0.000 2.781 686 D HA 0.526 5.159 4.640 -0.012 0.000 0.295 686 D C 0.347 176.663 176.300 0.027 0.000 1.143 686 D CA -0.706 53.299 54.000 0.008 0.000 1.076 686 D CB 0.609 41.418 40.800 0.014 0.000 1.444 686 D HN 0.094 nan 8.370 nan 0.000 0.567 687 G N -2.593 106.223 108.800 0.027 0.000 2.641 687 G HA2 0.481 4.434 3.960 -0.012 0.000 0.239 687 G HA3 0.481 4.434 3.960 -0.012 0.000 0.239 687 G C 0.832 175.842 174.900 0.183 0.000 1.402 687 G CA -0.062 45.098 45.100 0.100 0.000 1.046 687 G HN 1.513 nan 8.290 nan 0.000 0.565 688 G N -1.217 107.729 108.800 0.243 0.000 2.179 688 G HA2 -0.222 3.731 3.960 -0.012 0.000 0.260 688 G HA3 -0.222 3.731 3.960 -0.012 0.000 0.260 688 G C 0.036 175.003 174.900 0.113 0.000 0.977 688 G CA 0.517 45.712 45.100 0.157 0.000 0.641 688 G HN 0.684 nan 8.290 nan 0.000 0.533 689 D N 1.410 121.914 120.400 0.173 0.000 2.382 689 D HA 0.425 5.058 4.640 -0.012 0.000 0.245 689 D C -1.799 174.349 176.300 -0.253 0.000 1.120 689 D CA -1.153 52.811 54.000 -0.059 0.000 0.890 689 D CB 1.160 41.932 40.800 -0.046 0.000 1.201 689 D HN 0.175 nan 8.370 nan 0.000 0.433 690 P HA 0.187 nan 4.420 nan 0.000 0.231 690 P C -0.760 176.287 177.300 -0.421 0.000 1.811 690 P CA -0.360 62.559 63.100 -0.303 0.000 1.051 690 P CB -0.624 30.953 31.700 -0.205 0.000 1.951 691 F N 0.880 120.657 119.950 -0.288 0.000 2.412 691 F HA 0.281 4.802 4.527 -0.011 0.000 0.348 691 F C 1.271 176.972 175.800 -0.165 0.000 1.102 691 F CA 0.011 57.862 58.000 -0.248 0.000 1.196 691 F CB 1.013 39.780 39.000 -0.389 0.000 1.144 691 F HN 0.112 nan 8.300 nan 0.000 0.541 692 E N 1.486 121.734 120.200 0.080 0.000 2.199 692 E HA 0.586 4.929 4.350 -0.012 0.000 0.269 692 E C -1.414 175.229 176.600 0.072 0.000 0.899 692 E CA -0.744 55.683 56.400 0.044 0.000 0.772 692 E CB 2.297 32.003 29.700 0.009 0.000 1.155 692 E HN 0.270 nan 8.360 nan 0.000 0.408 693 V N 2.135 122.081 119.914 0.054 0.000 2.444 693 V HA 0.663 4.776 4.120 -0.012 0.000 0.294 693 V C -0.555 175.556 176.094 0.029 0.000 1.022 693 V CA -0.730 61.611 62.300 0.067 0.000 0.850 693 V CB 1.483 33.358 31.823 0.088 0.000 0.992 693 V HN 0.747 nan 8.190 nan 0.000 0.426 694 A N 6.467 129.296 122.820 0.016 0.000 2.304 694 A HA 0.907 5.220 4.320 -0.012 0.000 0.314 694 A C -0.836 176.730 177.584 -0.030 0.000 1.187 694 A CA -0.419 51.615 52.037 -0.005 0.000 0.810 694 A CB 0.655 19.652 19.000 -0.004 0.000 1.183 694 A HN 0.783 nan 8.150 nan 0.000 0.487 695 I N 3.222 123.764 120.570 -0.046 0.000 2.410 695 I HA 0.269 4.432 4.170 -0.012 0.000 0.286 695 I C -0.800 175.303 176.117 -0.024 0.000 1.009 695 I CA -0.585 60.670 61.300 -0.074 0.000 1.111 695 I CB 1.882 39.756 38.000 -0.209 0.000 1.262 695 I HN 0.569 nan 8.210 nan 0.000 0.443 696 N N 5.103 123.783 118.700 -0.035 0.000 2.424 696 N HA 0.467 5.200 4.740 -0.012 0.000 0.271 696 N C -0.070 175.338 175.510 -0.170 0.000 0.985 696 N CA -0.243 52.767 53.050 -0.066 0.000 0.921 696 N CB 2.548 40.996 38.487 -0.064 0.000 1.149 696 N HN 0.751 nan 8.380 nan 0.000 0.492 697 G N 1.530 110.156 108.800 -0.290 0.000 2.613 697 G HA2 0.508 4.461 3.960 -0.012 0.000 0.303 697 G HA3 0.508 4.461 3.960 -0.012 0.000 0.303 697 G C -2.685 171.942 174.900 -0.455 0.000 1.312 697 G CA -1.343 43.311 45.100 -0.744 0.000 1.036 697 G HN 0.229 nan 8.290 nan 0.000 0.513 698 P HA 0.145 nan 4.420 nan 0.000 0.266 698 P C -0.823 176.401 177.300 -0.127 0.000 1.195 698 P CA 0.229 63.193 63.100 -0.227 0.000 0.768 698 P CB 0.348 31.955 31.700 -0.156 0.000 0.838 699 D N 2.093 122.442 120.400 -0.085 0.000 2.708 699 D HA -0.176 4.457 4.640 -0.012 0.000 0.236 699 D C 1.091 177.362 176.300 -0.049 0.000 1.146 699 D CA 1.909 55.878 54.000 -0.052 0.000 0.662 699 D CB -1.886 38.895 40.800 -0.032 0.000 1.059 699 D HN 0.824 nan 8.370 nan 0.000 0.428 700 G N -1.215 107.548 108.800 -0.061 0.000 2.162 700 G HA2 -0.331 3.622 3.960 -0.012 0.000 0.260 700 G HA3 -0.331 3.622 3.960 -0.012 0.000 0.260 700 G C 0.293 175.167 174.900 -0.044 0.000 0.976 700 G CA 0.251 45.322 45.100 -0.048 0.000 0.655 700 G HN 0.608 nan 8.290 nan 0.000 0.533 701 L N 1.021 122.209 121.223 -0.058 0.000 2.525 701 L HA 0.547 4.880 4.340 -0.012 0.000 0.278 701 L C 0.651 177.510 176.870 -0.019 0.000 1.218 701 L CA 0.228 55.051 54.840 -0.029 0.000 0.878 701 L CB 1.363 43.401 42.059 -0.033 0.000 1.127 701 L HN 0.729 nan 8.230 nan 0.000 0.492 702 V N 6.961 126.883 119.914 0.013 0.000 2.378 702 V HA 0.547 4.660 4.120 -0.012 0.000 0.288 702 V C -0.541 175.585 176.094 0.053 0.000 1.016 702 V CA -0.526 61.785 62.300 0.018 0.000 0.840 702 V CB 1.732 33.560 31.823 0.008 0.000 0.994 702 V HN 0.578 nan 8.190 nan 0.000 0.431 703 V N 6.015 125.973 119.914 0.074 0.000 2.567 703 V HA 0.456 4.569 4.120 -0.012 0.000 0.289 703 V C 0.053 176.191 176.094 0.073 0.000 1.049 703 V CA -0.466 61.902 62.300 0.114 0.000 0.969 703 V CB 1.647 33.581 31.823 0.184 0.000 0.995 703 V HN 0.885 nan 8.190 nan 0.000 0.471 704 D N 3.988 124.439 120.400 0.085 0.000 2.467 704 D HA 0.431 5.064 4.640 -0.012 0.000 0.220 704 D C 0.185 176.533 176.300 0.081 0.000 1.103 704 D CA 0.076 54.114 54.000 0.063 0.000 0.886 704 D CB 1.743 42.574 40.800 0.051 0.000 1.025 704 D HN 0.687 nan 8.370 nan 0.000 0.514 705 A N 3.014 125.874 122.820 0.066 0.000 2.462 705 A HA 0.131 4.444 4.320 -0.012 0.000 0.243 705 A C 0.514 178.121 177.584 0.038 0.000 1.076 705 A CA -0.189 51.894 52.037 0.078 0.000 0.773 705 A CB 0.419 19.443 19.000 0.040 0.000 1.010 705 A HN 0.461 nan 8.150 nan 0.000 0.493 706 K N 2.924 123.340 120.400 0.026 0.000 2.354 706 K HA 0.491 4.804 4.320 -0.012 0.000 0.257 706 K C -1.350 175.231 176.600 -0.032 0.000 1.062 706 K CA -0.372 55.916 56.287 0.001 0.000 0.971 706 K CB 0.693 33.194 32.500 0.002 0.000 1.305 706 K HN 0.354 nan 8.250 nan 0.000 0.449 707 V N 3.790 123.689 119.914 -0.024 0.000 2.465 707 V HA 0.275 4.388 4.120 -0.012 0.000 0.279 707 V C -0.190 175.910 176.094 0.011 0.000 1.045 707 V CA -0.472 61.811 62.300 -0.027 0.000 0.938 707 V CB 1.572 33.386 31.823 -0.014 0.000 0.986 707 V HN 0.808 nan 8.190 nan 0.000 0.467 708 T N 3.580 118.143 114.554 0.017 0.000 2.864 708 T HA 0.188 4.531 4.350 -0.012 0.000 0.310 708 T C -0.438 174.295 174.700 0.055 0.000 1.040 708 T CA -0.396 61.717 62.100 0.021 0.000 0.977 708 T CB 0.645 69.494 68.868 -0.031 0.000 0.976 708 T HN 0.728 nan 8.240 nan 0.000 0.459 709 D N 2.621 123.094 120.400 0.120 0.000 2.401 709 D HA 0.069 4.702 4.640 -0.012 0.000 0.254 709 D C 0.603 176.839 176.300 -0.106 0.000 1.192 709 D CA 0.019 54.069 54.000 0.083 0.000 0.885 709 D CB 0.696 41.614 40.800 0.196 0.000 1.147 709 D HN 0.298 nan 8.370 nan 0.000 0.478 710 N N 2.671 121.205 118.700 -0.277 0.000 2.299 710 N HA -0.072 4.661 4.740 -0.012 0.000 0.187 710 N C 0.663 176.069 175.510 -0.174 0.000 1.099 710 N CA 0.845 53.772 53.050 -0.205 0.000 0.867 710 N CB -0.301 38.047 38.487 -0.231 0.000 0.974 710 N HN 0.751 nan 8.380 nan 0.000 0.477 711 N N -0.396 118.186 118.700 -0.196 0.000 2.776 711 N HA -0.199 4.534 4.740 -0.012 0.000 0.249 711 N C 0.240 175.683 175.510 -0.112 0.000 1.111 711 N CA 1.497 54.476 53.050 -0.119 0.000 0.711 711 N CB -2.664 35.787 38.487 -0.060 0.000 1.065 711 N HN 0.609 nan 8.380 nan 0.000 0.556 712 D N -2.163 118.137 120.400 -0.167 0.000 2.615 712 D HA 0.719 5.352 4.640 -0.012 0.000 0.274 712 D C 1.832 178.064 176.300 -0.113 0.000 1.512 712 D CA 1.512 55.448 54.000 -0.107 0.000 0.803 712 D CB -0.536 nan 40.800 nan 0.000 1.182 712 D HN 2.174 nan 8.370 nan 0.000 0.473 713 G N -0.294 108.397 108.800 -0.182 0.000 2.157 713 G HA2 -0.091 3.862 3.960 -0.012 0.000 0.239 713 G HA3 -0.091 3.862 3.960 -0.012 0.000 0.239 713 G C 0.475 175.202 174.900 -0.289 0.000 0.982 713 G CA 0.548 45.572 45.100 -0.127 0.000 0.650 713 G HN 0.939 nan 8.290 nan 0.000 0.527 714 T N 0.051 114.284 114.554 -0.536 0.000 2.841 714 T HA 0.638 4.981 4.350 -0.012 0.000 0.283 714 T C -1.298 172.890 174.700 -0.853 0.000 1.000 714 T CA -0.276 61.453 62.100 -0.618 0.000 0.977 714 T CB 1.337 69.920 68.868 -0.474 0.000 0.979 714 T HN 0.233 nan 8.240 nan 0.000 0.446 715 Y N 0.742 120.833 120.300 -0.348 0.000 2.332 715 Y HA 0.533 5.076 4.550 -0.012 0.000 0.326 715 Y C 0.748 176.461 175.900 -0.312 0.000 0.978 715 Y CA -1.096 56.843 58.100 -0.267 0.000 1.205 715 Y CB 1.560 39.880 38.460 -0.235 0.000 1.131 715 Y HN 0.794 nan 8.280 nan 0.000 0.462 716 G N 2.486 111.190 108.800 -0.160 0.000 2.349 716 G HA2 0.470 4.423 3.960 -0.012 0.000 0.281 716 G HA3 0.470 4.423 3.960 -0.012 0.000 0.281 716 G C -0.918 173.839 174.900 -0.237 0.000 1.182 716 G CA -0.334 44.642 45.100 -0.206 0.000 0.899 716 G HN 0.424 nan 8.290 nan 0.000 0.455 717 V N 3.024 122.682 119.914 -0.427 0.000 2.459 717 V HA 0.493 4.606 4.120 -0.012 0.000 0.295 717 V C -0.202 175.677 176.094 -0.359 0.000 1.029 717 V CA -0.635 61.348 62.300 -0.527 0.000 0.874 717 V CB 1.664 32.763 31.823 -1.207 0.000 0.985 717 V HN 0.509 nan 8.190 nan 0.000 0.438 718 V N 6.094 125.919 119.914 -0.148 0.000 2.577 718 V HA 0.607 4.720 4.120 -0.012 0.000 0.303 718 V C -1.007 175.132 176.094 0.074 0.000 1.042 718 V CA -0.676 61.589 62.300 -0.058 0.000 0.872 718 V CB 1.585 33.369 31.823 -0.064 0.000 0.998 718 V HN 0.902 nan 8.190 nan 0.000 0.423 719 Y N 1.267 121.551 120.300 -0.028 0.000 2.581 719 Y HA 0.827 5.370 4.550 -0.011 0.000 0.345 719 Y C -1.052 174.841 175.900 -0.012 0.000 1.036 719 Y CA -1.427 56.673 58.100 -0.000 0.000 1.042 719 Y CB 1.646 40.131 38.460 0.042 0.000 1.289 719 Y HN 0.466 nan 8.280 nan 0.000 0.471 720 D N 1.695 122.158 120.400 0.105 0.000 2.168 720 D HA 0.566 5.199 4.640 -0.012 0.000 0.246 720 D C -0.969 175.365 176.300 0.056 0.000 1.050 720 D CA -0.250 53.748 54.000 -0.003 0.000 0.857 720 D CB 1.882 42.704 40.800 0.036 0.000 1.169 720 D HN 0.841 nan 8.370 nan 0.000 0.453 721 A N 3.484 126.235 122.820 -0.115 0.000 2.842 721 A HA 0.394 4.707 4.320 -0.012 0.000 0.339 721 A C -1.858 175.710 177.584 -0.028 0.000 1.177 721 A CA -1.054 50.844 52.037 -0.231 0.000 0.797 721 A CB 0.883 19.363 19.000 -0.867 0.000 1.094 721 A HN 0.265 nan 8.150 nan 0.000 0.474 722 P HA 0.032 nan 4.420 nan 0.000 0.233 722 P C 0.056 177.438 177.300 0.137 0.000 1.167 722 P CA 0.740 63.903 63.100 0.104 0.000 0.770 722 P CB 0.252 32.008 31.700 0.093 0.000 0.837 723 V N 1.779 121.830 119.914 0.229 0.000 2.444 723 V HA 0.154 4.267 4.120 -0.012 0.000 0.294 723 V C 0.576 176.813 176.094 0.239 0.000 1.022 723 V CA -1.236 61.175 62.300 0.186 0.000 0.850 723 V CB 1.609 33.515 31.823 0.139 0.000 0.992 723 V HN 0.079 nan 8.190 nan 0.000 0.426 724 E N 3.779 124.074 120.200 0.158 0.000 2.459 724 E HA 0.486 4.829 4.350 -0.012 0.000 0.264 724 E C 0.427 177.125 176.600 0.164 0.000 1.055 724 E CA 0.407 56.902 56.400 0.158 0.000 0.957 724 E CB 0.679 30.436 29.700 0.095 0.000 0.952 724 E HN 1.155 nan 8.360 nan 0.000 0.448 725 G N 1.343 110.246 108.800 0.171 0.000 2.325 725 G HA2 -0.075 3.878 3.960 -0.012 0.000 0.285 725 G HA3 -0.075 3.878 3.960 -0.012 0.000 0.285 725 G C -1.408 173.580 174.900 0.146 0.000 1.303 725 G CA -0.521 44.639 45.100 0.101 0.000 0.970 725 G HN 0.761 nan 8.290 nan 0.000 0.490 726 N N -0.833 117.884 118.700 0.029 0.000 2.499 726 N HA 0.619 5.352 4.740 -0.012 0.000 0.281 726 N C -1.279 174.190 175.510 -0.068 0.000 1.098 726 N CA -0.244 52.834 53.050 0.047 0.000 0.979 726 N CB 0.493 38.980 38.487 -0.001 0.000 1.121 726 N HN 0.475 nan 8.380 nan 0.000 0.466 727 Y N 1.918 122.228 120.300 0.017 0.000 2.447 727 Y HA 0.279 4.822 4.550 -0.011 0.000 0.325 727 Y C 0.173 176.059 175.900 -0.024 0.000 0.976 727 Y CA -0.873 57.235 58.100 0.014 0.000 1.280 727 Y CB 0.755 39.260 38.460 0.076 0.000 1.104 727 Y HN 0.556 nan 8.280 nan 0.000 0.486 728 N N 3.608 122.321 118.700 0.021 0.000 2.405 728 N HA 0.170 4.903 4.740 -0.012 0.000 0.260 728 N C -1.210 174.286 175.510 -0.024 0.000 1.152 728 N CA 0.181 53.227 53.050 -0.007 0.000 0.948 728 N CB 0.694 39.161 38.487 -0.033 0.000 1.111 728 N HN 0.318 nan 8.380 nan 0.000 0.485 729 V N 3.750 123.637 119.914 -0.044 0.000 2.435 729 V HA 0.283 4.396 4.120 -0.012 0.000 0.290 729 V C 0.061 176.118 176.094 -0.062 0.000 1.030 729 V CA -0.817 61.431 62.300 -0.087 0.000 0.881 729 V CB 1.426 33.155 31.823 -0.157 0.000 0.983 729 V HN 0.646 nan 8.190 nan 0.000 0.445 730 N N 3.669 122.350 118.700 -0.032 0.000 2.577 730 N HA 0.352 5.085 4.740 -0.012 0.000 0.275 730 N C -1.219 174.310 175.510 0.032 0.000 1.091 730 N CA -0.222 52.824 53.050 -0.006 0.000 0.843 730 N CB 1.797 40.282 38.487 -0.004 0.000 1.295 730 N HN 0.338 nan 8.380 nan 0.000 0.530 731 V N 2.870 122.814 119.914 0.051 0.000 2.406 731 V HA 0.499 4.612 4.120 -0.012 0.000 0.272 731 V C 0.552 176.718 176.094 0.120 0.000 1.043 731 V CA -0.303 62.063 62.300 0.111 0.000 0.915 731 V CB 0.822 32.725 31.823 0.133 0.000 0.988 731 V HN 0.767 nan 8.190 nan 0.000 0.466 732 T N 3.026 117.656 114.554 0.128 0.000 2.924 732 T HA 0.798 5.141 4.350 -0.012 0.000 0.291 732 T C -0.925 173.836 174.700 0.102 0.000 1.045 732 T CA -0.849 61.311 62.100 0.100 0.000 1.015 732 T CB 2.055 70.946 68.868 0.038 0.000 1.103 732 T HN 0.399 nan 8.240 nan 0.000 0.496 733 L N 1.960 123.190 121.223 0.012 0.000 2.427 733 L HA 0.589 4.922 4.340 -0.012 0.000 0.264 733 L C 0.423 177.225 176.870 -0.114 0.000 0.989 733 L CA -0.059 54.684 54.840 -0.161 0.000 0.865 733 L CB 0.636 42.541 42.059 -0.258 0.000 1.209 733 L HN 0.884 nan 8.230 nan 0.000 0.430 734 R N 3.828 124.258 120.500 -0.116 0.000 3.651 734 R HA -0.200 4.133 4.340 -0.012 0.000 0.292 734 R C 0.974 177.246 176.300 -0.046 0.000 1.161 734 R CA 0.779 56.832 56.100 -0.079 0.000 0.787 734 R CB -1.966 28.285 30.300 -0.081 0.000 1.249 734 R HN 1.293 nan 8.270 nan 0.000 0.476 735 G N -1.155 107.625 108.800 -0.033 0.000 2.213 735 G HA2 -0.274 3.679 3.960 -0.012 0.000 0.236 735 G HA3 -0.274 3.679 3.960 -0.012 0.000 0.236 735 G C -0.144 174.750 174.900 -0.010 0.000 0.991 735 G CA 0.087 45.176 45.100 -0.019 0.000 0.629 735 G HN 0.327 nan 8.290 nan 0.000 0.517 736 N N 2.392 121.086 118.700 -0.009 0.000 2.419 736 N HA 0.455 5.188 4.740 -0.012 0.000 0.277 736 N C -2.839 172.684 175.510 0.023 0.000 1.006 736 N CA -1.170 51.881 53.050 0.003 0.000 0.923 736 N CB 2.075 40.561 38.487 -0.001 0.000 1.140 736 N HN 0.135 nan 8.380 nan 0.000 0.488 737 P HA 0.078 nan 4.420 nan 0.000 0.267 737 P C 0.629 177.964 177.300 0.058 0.000 1.209 737 P CA -0.208 62.916 63.100 0.040 0.000 0.763 737 P CB 0.538 32.251 31.700 0.022 0.000 0.816 738 I N 0.067 120.695 120.570 0.097 0.000 3.437 738 I HA 0.148 4.311 4.170 -0.012 0.000 0.274 738 I C 0.514 176.684 176.117 0.088 0.000 1.215 738 I CA -0.902 60.472 61.300 0.122 0.000 1.215 738 I CB 0.184 38.296 38.000 0.186 0.000 1.441 738 I HN 0.057 nan 8.210 nan 0.000 0.677 739 K N 2.953 123.417 120.400 0.108 0.000 2.472 739 K HA -0.017 4.296 4.320 -0.012 0.000 0.280 739 K C 0.334 176.979 176.600 0.075 0.000 1.028 739 K CA 0.785 57.122 56.287 0.084 0.000 1.045 739 K CB -1.111 31.459 32.500 0.116 0.000 0.902 739 K HN 0.993 nan 8.250 nan 0.000 0.478 740 N N 1.346 120.068 118.700 0.036 0.000 2.818 740 N HA -0.147 4.586 4.740 -0.012 0.000 0.250 740 N C -0.720 174.794 175.510 0.007 0.000 1.108 740 N CA 1.262 54.322 53.050 0.018 0.000 0.745 740 N CB -0.918 37.581 38.487 0.020 0.000 1.104 740 N HN 0.545 nan 8.380 nan 0.000 0.557 741 M N 0.223 119.829 119.600 0.011 0.000 2.598 741 M HA 0.501 4.974 4.480 -0.012 0.000 0.317 741 M C -1.963 174.337 176.300 -0.001 0.000 1.179 741 M CA -1.676 53.623 55.300 -0.001 0.000 0.936 741 M CB 1.372 33.980 32.600 0.015 0.000 1.713 741 M HN -0.176 nan 8.290 nan 0.000 0.460 742 P HA 0.501 nan 4.420 nan 0.000 0.276 742 P C -1.199 176.085 177.300 -0.028 0.000 1.261 742 P CA -0.465 62.623 63.100 -0.020 0.000 0.800 742 P CB 1.470 33.159 31.700 -0.018 0.000 1.066 743 I N 0.370 120.915 120.570 -0.042 0.000 2.534 743 I HA 0.252 4.415 4.170 -0.012 0.000 0.288 743 I C -0.949 175.150 176.117 -0.031 0.000 1.077 743 I CA -0.818 60.456 61.300 -0.042 0.000 1.051 743 I CB 1.785 39.747 38.000 -0.063 0.000 1.234 743 I HN 0.140 nan 8.210 nan 0.000 0.425 744 D N 7.029 127.420 120.400 -0.015 0.000 2.304 744 D HA 0.338 4.971 4.640 -0.012 0.000 0.250 744 D C -0.702 175.608 176.300 0.016 0.000 1.107 744 D CA 0.116 54.118 54.000 0.005 0.000 0.885 744 D CB 2.263 43.064 40.800 0.001 0.000 1.192 744 D HN 0.142 nan 8.370 nan 0.000 0.436 745 V N 2.651 122.599 119.914 0.056 0.000 2.531 745 V HA 0.202 4.315 4.120 -0.012 0.000 0.301 745 V C 0.228 176.385 176.094 0.104 0.000 1.034 745 V CA -1.011 61.328 62.300 0.067 0.000 0.865 745 V CB 2.083 33.962 31.823 0.093 0.000 0.995 745 V HN 0.346 nan 8.190 nan 0.000 0.424 746 K N 3.588 124.015 120.400 0.044 0.000 2.312 746 K HA 0.371 4.684 4.320 -0.012 0.000 0.287 746 K C -0.546 176.056 176.600 0.003 0.000 1.062 746 K CA -0.249 56.062 56.287 0.039 0.000 0.934 746 K CB 0.714 33.211 32.500 -0.006 0.000 1.027 746 K HN 0.806 nan 8.250 nan 0.000 0.478 747 C N 7.933 127.274 119.300 0.068 0.000 2.273 747 C HA 0.569 5.022 4.460 -0.012 0.000 0.328 747 C C 0.024 175.025 174.990 0.018 0.000 1.275 747 C CA -0.833 58.188 59.018 0.006 0.000 1.704 747 C CB -1.201 26.571 27.740 0.054 0.000 2.326 747 C HN 0.868 nan 8.230 nan 0.000 0.517 748 I N 2.667 123.210 120.570 -0.045 0.000 2.693 748 I HA 0.570 4.733 4.170 -0.012 0.000 0.303 748 I C -0.014 176.162 176.117 0.099 0.000 1.025 748 I CA -0.585 60.724 61.300 0.015 0.000 1.086 748 I CB 1.283 39.277 38.000 -0.011 0.000 1.268 748 I HN 0.535 nan 8.210 nan 0.000 0.440 749 E N 2.525 122.792 120.200 0.112 0.000 2.465 749 E HA 0.227 4.570 4.350 -0.012 0.000 0.260 749 E C -0.045 176.674 176.600 0.198 0.000 0.980 749 E CA 0.078 56.552 56.400 0.123 0.000 0.927 749 E CB 0.911 30.658 29.700 0.079 0.000 0.934 749 E HN 0.864 nan 8.360 nan 0.000 0.459 750 G N 1.889 110.799 108.800 0.182 0.000 2.371 750 G HA2 0.480 4.433 3.960 -0.012 0.000 0.326 750 G HA3 0.480 4.433 3.960 -0.012 0.000 0.326 750 G C -0.531 174.346 174.900 -0.038 0.000 1.127 750 G CA -0.430 44.722 45.100 0.088 0.000 0.885 750 G HN 0.623 nan 8.290 nan 0.000 0.477 751 A N 2.004 124.767 122.820 -0.095 0.000 2.520 751 A HA 0.279 4.592 4.320 -0.012 0.000 0.245 751 A C 0.659 178.166 177.584 -0.128 0.000 1.072 751 A CA -0.301 51.677 52.037 -0.099 0.000 0.761 751 A CB 0.129 19.061 19.000 -0.114 0.000 1.004 751 A HN 0.651 nan 8.150 nan 0.000 0.499 752 N N 2.749 121.395 118.700 -0.090 0.000 2.555 752 N HA 0.221 4.954 4.740 -0.012 0.000 0.244 752 N C 1.363 176.821 175.510 -0.086 0.000 1.114 752 N CA 0.479 53.480 53.050 -0.083 0.000 0.963 752 N CB 0.485 38.940 38.487 -0.053 0.000 1.276 752 N HN 0.599 nan 8.380 nan 0.000 0.510 753 G N 2.624 111.361 108.800 -0.104 0.000 2.556 753 G HA2 -0.302 3.651 3.960 -0.012 0.000 0.220 753 G HA3 -0.302 3.651 3.960 -0.012 0.000 0.220 753 G C 1.049 175.898 174.900 -0.085 0.000 1.156 753 G CA 0.740 45.778 45.100 -0.104 0.000 0.766 753 G HN 0.684 nan 8.290 nan 0.000 0.583 754 E N -0.184 119.979 120.200 -0.063 0.000 2.265 754 E HA -0.101 4.242 4.350 -0.012 0.000 0.196 754 E C 1.420 177.999 176.600 -0.035 0.000 0.996 754 E CA 0.886 57.261 56.400 -0.043 0.000 0.832 754 E CB 0.014 29.696 29.700 -0.030 0.000 0.756 754 E HN 0.342 nan 8.360 nan 0.000 0.491 755 D N -0.304 120.072 120.400 -0.040 0.000 2.363 755 D HA 0.077 4.710 4.640 -0.012 0.000 0.214 755 D C -0.336 175.940 176.300 -0.040 0.000 1.093 755 D CA 0.046 54.028 54.000 -0.030 0.000 0.837 755 D CB 0.451 41.236 40.800 -0.024 0.000 0.948 755 D HN -0.130 nan 8.370 nan 0.000 0.507 756 S N -0.918 114.744 115.700 -0.064 0.000 2.713 756 S HA 0.759 5.222 4.470 -0.012 0.000 0.283 756 S C -0.173 174.364 174.600 -0.106 0.000 1.161 756 S CA -0.667 57.480 58.200 -0.088 0.000 0.999 756 S CB 1.722 64.851 63.200 -0.119 0.000 1.039 756 S HN 0.263 nan 8.310 nan 0.000 0.548 757 S N -0.177 115.444 115.700 -0.131 0.000 2.656 757 S HA 0.669 5.132 4.470 -0.012 0.000 0.273 757 S C -1.409 173.077 174.600 -0.191 0.000 1.168 757 S CA -0.950 57.177 58.200 -0.122 0.000 0.817 757 S CB 0.176 63.377 63.200 0.002 0.000 1.146 757 S HN 0.373 nan 8.310 nan 0.000 0.475 758 F N 1.645 121.559 119.950 -0.060 0.000 2.472 758 F HA 0.508 5.028 4.527 -0.011 0.000 0.364 758 F C 1.706 177.392 175.800 -0.191 0.000 1.090 758 F CA 0.291 58.175 58.000 -0.193 0.000 1.188 758 F CB 0.821 39.666 39.000 -0.259 0.000 1.105 758 F HN 0.942 nan 8.300 nan 0.000 0.536 759 G N 1.475 110.234 108.800 -0.069 0.000 2.426 759 G HA2 0.188 4.141 3.960 -0.012 0.000 0.214 759 G HA3 0.188 4.141 3.960 -0.012 0.000 0.214 759 G C 0.132 174.963 174.900 -0.116 0.000 1.156 759 G CA 0.796 45.853 45.100 -0.071 0.000 0.802 759 G HN 0.683 nan 8.290 nan 0.000 0.534 760 S N -1.694 113.834 115.700 -0.287 0.000 2.595 760 S HA 0.702 5.165 4.470 -0.012 0.000 0.270 760 S C -1.750 172.474 174.600 -0.627 0.000 1.145 760 S CA -1.043 56.978 58.200 -0.298 0.000 0.825 760 S CB 1.237 64.347 63.200 -0.150 0.000 1.107 760 S HN 0.087 nan 8.310 nan 0.000 0.461 761 F N 0.588 120.276 119.950 -0.437 0.000 2.601 761 F HA 0.823 5.341 4.527 -0.014 0.000 0.309 761 F C 0.372 175.854 175.800 -0.531 0.000 1.089 761 F CA -0.090 57.576 58.000 -0.556 0.000 0.940 761 F CB 2.559 40.947 39.000 -1.019 0.000 1.273 761 F HN 1.007 nan 8.300 nan 0.000 0.450 762 T N -0.249 114.287 114.554 -0.030 0.000 2.864 762 T HA 0.873 5.216 4.350 -0.012 0.000 0.299 762 T C -1.396 173.446 174.700 0.237 0.000 1.166 762 T CA -0.778 61.332 62.100 0.017 0.000 1.007 762 T CB 2.022 70.892 68.868 0.003 0.000 1.219 762 T HN 0.643 nan 8.240 nan 0.000 0.506 763 F N -1.316 118.773 119.950 0.232 0.000 2.619 763 F HA 0.809 5.332 4.527 -0.007 0.000 0.308 763 F C -0.902 175.004 175.800 0.178 0.000 1.097 763 F CA -0.976 57.143 58.000 0.198 0.000 0.953 763 F CB 1.513 40.649 39.000 0.226 0.000 1.287 763 F HN 0.657 nan 8.300 nan 0.000 0.446 764 T N 2.319 117.081 114.554 0.348 0.000 2.863 764 T HA 0.691 5.034 4.350 -0.012 0.000 0.285 764 T C -1.177 173.649 174.700 0.210 0.000 1.009 764 T CA -0.701 61.523 62.100 0.206 0.000 0.989 764 T CB 2.025 70.947 68.868 0.089 0.000 1.004 764 T HN 0.596 nan 8.240 nan 0.000 0.455 765 V N 2.147 122.164 119.914 0.171 0.000 2.487 765 V HA 0.745 4.858 4.120 -0.012 0.000 0.298 765 V C 0.021 176.165 176.094 0.082 0.000 1.028 765 V CA -1.062 61.327 62.300 0.148 0.000 0.860 765 V CB 1.578 33.540 31.823 0.232 0.000 0.991 765 V HN 1.092 nan 8.190 nan 0.000 0.427 766 A N 3.898 126.753 122.820 0.059 0.000 2.276 766 A HA 0.822 5.136 4.320 -0.012 0.000 0.300 766 A C 0.498 178.120 177.584 0.063 0.000 1.235 766 A CA -0.109 51.947 52.037 0.031 0.000 0.867 766 A CB 0.583 19.586 19.000 0.005 0.000 1.137 766 A HN 1.325 nan 8.150 nan 0.000 0.527 767 A N 3.399 126.278 122.820 0.098 0.000 2.425 767 A HA 0.521 4.835 4.320 -0.012 0.000 0.249 767 A C 0.329 177.930 177.584 0.029 0.000 1.084 767 A CA 0.060 52.158 52.037 0.102 0.000 0.781 767 A CB 0.183 19.311 19.000 0.212 0.000 1.019 767 A HN 0.773 nan 8.150 nan 0.000 0.490 768 K N 1.418 121.828 120.400 0.017 0.000 2.324 768 K HA 0.275 4.588 4.320 -0.012 0.000 0.253 768 K C -0.469 176.122 176.600 -0.015 0.000 0.932 768 K CA -0.804 55.479 56.287 -0.007 0.000 0.799 768 K CB 1.633 34.133 32.500 -0.000 0.000 1.154 768 K HN 0.908 nan 8.250 nan 0.000 0.425 769 N N 1.079 119.761 118.700 -0.031 0.000 2.328 769 N HA -0.022 4.711 4.740 -0.012 0.000 0.277 769 N C 0.504 176.005 175.510 -0.014 0.000 1.286 769 N CA -0.284 52.748 53.050 -0.030 0.000 0.949 769 N CB 0.283 38.743 38.487 -0.046 0.000 1.136 769 N HN 0.496 nan 8.380 nan 0.000 0.550 770 K N -1.305 119.089 120.400 -0.009 0.000 2.525 770 K HA 0.064 4.377 4.320 -0.012 0.000 0.192 770 K C 0.441 177.039 176.600 -0.003 0.000 1.029 770 K CA 0.728 57.013 56.287 -0.003 0.000 1.029 770 K CB -0.056 32.444 32.500 0.001 0.000 0.814 770 K HN 0.392 nan 8.250 nan 0.000 0.503 771 K N 0.302 120.698 120.400 -0.007 0.000 2.374 771 K HA 0.091 4.404 4.320 -0.012 0.000 0.196 771 K C 0.596 177.192 176.600 -0.007 0.000 1.023 771 K CA 0.481 56.765 56.287 -0.006 0.000 1.103 771 K CB 0.687 33.182 32.500 -0.007 0.000 0.848 771 K HN 0.430 nan 8.250 nan 0.000 0.528 772 G N 2.086 110.881 108.800 -0.009 0.000 2.136 772 G HA2 -0.205 3.748 3.960 -0.012 0.000 0.242 772 G HA3 -0.205 3.748 3.960 -0.012 0.000 0.242 772 G C -0.263 174.630 174.900 -0.011 0.000 0.989 772 G CA 0.046 45.141 45.100 -0.008 0.000 0.682 772 G HN 0.213 nan 8.290 nan 0.000 0.522 773 E N -0.438 119.751 120.200 -0.017 0.000 2.227 773 E HA 0.541 4.884 4.350 -0.012 0.000 0.268 773 E C 0.503 177.084 176.600 -0.031 0.000 0.990 773 E CA -0.845 55.542 56.400 -0.022 0.000 0.856 773 E CB 2.052 31.738 29.700 -0.023 0.000 1.159 773 E HN 0.106 nan 8.360 nan 0.000 0.401 774 V N 2.696 122.590 119.914 -0.032 0.000 2.521 774 V HA -0.001 4.112 4.120 -0.012 0.000 0.286 774 V C 0.901 176.954 176.094 -0.069 0.000 1.034 774 V CA 0.063 62.339 62.300 -0.040 0.000 1.045 774 V CB 0.123 31.926 31.823 -0.033 0.000 0.974 774 V HN 0.423 nan 8.190 nan 0.000 0.480 775 K N 2.590 122.934 120.400 -0.095 0.000 2.336 775 K HA 0.120 4.433 4.320 -0.012 0.000 0.262 775 K C 1.046 177.544 176.600 -0.170 0.000 0.992 775 K CA 0.602 56.781 56.287 -0.181 0.000 0.927 775 K CB 0.420 32.789 32.500 -0.217 0.000 0.956 775 K HN 0.903 nan 8.250 nan 0.000 0.495 776 T N -1.897 112.523 114.554 -0.225 0.000 3.085 776 T HA 0.136 4.479 4.350 -0.012 0.000 0.264 776 T C -0.289 174.413 174.700 0.005 0.000 1.019 776 T CA -0.296 61.752 62.100 -0.088 0.000 0.910 776 T CB -0.233 68.629 68.868 -0.010 0.000 1.059 776 T HN 0.596 nan 8.240 nan 0.000 0.542 777 Y N -1.942 118.338 120.300 -0.034 0.000 2.705 777 Y HA 0.843 5.389 4.550 -0.008 0.000 0.332 777 Y C 0.414 176.290 175.900 -0.040 0.000 1.221 777 Y CA -1.834 56.241 58.100 -0.042 0.000 1.059 777 Y CB 0.741 39.190 38.460 -0.019 0.000 1.298 777 Y HN 0.038 nan 8.280 nan 0.000 0.459 778 G N -0.452 108.514 108.800 0.277 0.000 3.022 778 G HA2 0.458 4.411 3.960 -0.012 0.000 0.157 778 G HA3 0.458 4.411 3.960 -0.012 0.000 0.157 778 G C 0.760 175.877 174.900 0.361 0.000 1.468 778 G CA -0.652 44.570 45.100 0.205 0.000 1.058 778 G HN 2.033 nan 8.290 nan 0.000 0.581 779 G N -1.287 107.697 108.800 0.307 0.000 2.194 779 G HA2 -0.200 3.753 3.960 -0.012 0.000 0.236 779 G HA3 -0.200 3.753 3.960 -0.012 0.000 0.236 779 G C 0.070 175.091 174.900 0.202 0.000 0.987 779 G CA 0.441 45.682 45.100 0.235 0.000 0.635 779 G HN 0.626 nan 8.290 nan 0.000 0.520 780 D N 0.597 121.135 120.400 0.231 0.000 2.339 780 D HA 0.318 4.951 4.640 -0.012 0.000 0.245 780 D C 0.612 176.914 176.300 0.004 0.000 1.115 780 D CA -0.050 53.987 54.000 0.062 0.000 0.917 780 D CB 1.047 41.810 40.800 -0.062 0.000 1.192 780 D HN 0.336 nan 8.370 nan 0.000 0.428 781 K N 1.643 122.040 120.400 -0.006 0.000 2.378 781 K HA 0.077 4.390 4.320 -0.012 0.000 0.288 781 K C -1.089 175.505 176.600 -0.010 0.000 1.057 781 K CA -0.172 56.118 56.287 0.004 0.000 0.971 781 K CB 0.111 32.608 32.500 -0.006 0.000 0.975 781 K HN 0.243 nan 8.250 nan 0.000 0.475 782 F N 4.633 124.474 119.950 -0.182 0.000 2.403 782 F HA 0.274 4.792 4.527 -0.014 0.000 0.355 782 F C -0.860 174.888 175.800 -0.087 0.000 1.119 782 F CA -0.774 57.091 58.000 -0.226 0.000 1.007 782 F CB 1.200 39.968 39.000 -0.387 0.000 1.194 782 F HN 0.551 nan 8.300 nan 0.000 0.443 783 E N 5.720 125.656 120.200 -0.441 0.000 2.171 783 E HA 0.601 4.944 4.350 -0.012 0.000 0.271 783 E C -1.804 174.490 176.600 -0.510 0.000 0.916 783 E CA -0.719 55.446 56.400 -0.392 0.000 0.774 783 E CB 1.850 31.421 29.700 -0.215 0.000 1.128 783 E HN 0.518 nan 8.360 nan 0.000 0.403 784 V N 3.643 123.306 119.914 -0.418 0.000 2.531 784 V HA 0.364 4.477 4.120 -0.012 0.000 0.301 784 V C -0.533 175.466 176.094 -0.159 0.000 1.034 784 V CA -0.690 61.441 62.300 -0.282 0.000 0.865 784 V CB 1.647 33.297 31.823 -0.288 0.000 0.995 784 V HN 0.740 nan 8.190 nan 0.000 0.424 785 S N 5.238 120.875 115.700 -0.106 0.000 2.521 785 S HA 0.832 5.295 4.470 -0.012 0.000 0.295 785 S C -0.976 173.550 174.600 -0.123 0.000 1.098 785 S CA -0.692 57.449 58.200 -0.099 0.000 0.999 785 S CB 1.779 64.938 63.200 -0.069 0.000 1.034 785 S HN 0.501 nan 8.310 nan 0.000 0.483 786 I N 2.580 123.050 120.570 -0.165 0.000 2.410 786 I HA 0.350 4.513 4.170 -0.012 0.000 0.286 786 I C -0.592 175.414 176.117 -0.184 0.000 1.009 786 I CA -0.331 60.841 61.300 -0.213 0.000 1.111 786 I CB 2.154 39.955 38.000 -0.333 0.000 1.262 786 I HN 0.640 nan 8.210 nan 0.000 0.443 787 T N 4.569 119.033 114.554 -0.150 0.000 2.786 787 T HA 0.796 5.139 4.350 -0.012 0.000 0.283 787 T C 0.103 174.692 174.700 -0.185 0.000 0.992 787 T CA -0.653 61.342 62.100 -0.175 0.000 0.954 787 T CB 1.755 70.540 68.868 -0.138 0.000 0.934 787 T HN 0.944 nan 8.240 nan 0.000 0.440 788 G N 3.355 111.981 108.800 -0.290 0.000 2.315 788 G HA2 0.437 4.390 3.960 -0.012 0.000 0.294 788 G HA3 0.437 4.390 3.960 -0.012 0.000 0.294 788 G C -3.182 171.484 174.900 -0.391 0.000 1.300 788 G CA -0.921 43.871 45.100 -0.513 0.000 0.843 788 G HN 0.330 nan 8.290 nan 0.000 0.527 789 P HA 0.430 nan 4.420 nan 0.000 0.220 789 P C 0.250 177.664 177.300 0.190 0.000 1.806 789 P CA 0.231 63.299 63.100 -0.052 0.000 0.976 789 P CB 0.269 31.909 31.700 -0.100 0.000 1.952 790 A N 2.381 125.387 122.820 0.311 0.000 2.454 790 A HA 0.114 4.427 4.320 -0.012 0.000 0.260 790 A C 1.471 179.276 177.584 0.368 0.000 1.106 790 A CA -0.166 52.096 52.037 0.375 0.000 0.780 790 A CB 0.220 19.331 19.000 0.184 0.000 1.044 790 A HN 0.275 nan 8.150 nan 0.000 0.498 791 E N 1.242 121.596 120.200 0.256 0.000 2.152 791 E HA -0.069 4.274 4.350 -0.012 0.000 0.192 791 E C 0.398 177.102 176.600 0.173 0.000 0.983 791 E CA 0.970 57.483 56.400 0.188 0.000 0.818 791 E CB 0.357 30.142 29.700 0.141 0.000 0.758 791 E HN 0.840 nan 8.360 nan 0.000 0.467 792 E N -0.150 120.153 120.200 0.171 0.000 2.352 792 E HA 0.518 4.861 4.350 -0.012 0.000 0.280 792 E C -1.774 174.907 176.600 0.136 0.000 0.930 792 E CA -0.380 56.109 56.400 0.149 0.000 0.765 792 E CB 1.982 31.747 29.700 0.108 0.000 1.219 792 E HN -0.010 nan 8.360 nan 0.000 0.434 793 I N 2.685 123.341 120.570 0.144 0.000 2.743 793 I HA 0.453 4.616 4.170 -0.012 0.000 0.292 793 I C -1.592 174.591 176.117 0.110 0.000 1.343 793 I CA -0.226 61.136 61.300 0.104 0.000 1.038 793 I CB 2.163 40.196 38.000 0.056 0.000 1.311 793 I HN 0.695 nan 8.210 nan 0.000 0.426 794 T N 4.748 119.367 114.554 0.109 0.000 2.906 794 T HA 0.838 5.181 4.350 -0.012 0.000 0.295 794 T C -1.125 173.644 174.700 0.115 0.000 1.061 794 T CA -0.750 61.410 62.100 0.100 0.000 1.000 794 T CB 2.124 71.046 68.868 0.089 0.000 1.103 794 T HN 0.608 nan 8.240 nan 0.000 0.486 795 L N 0.321 121.597 121.223 0.088 0.000 2.582 795 L HA 0.784 5.117 4.340 -0.012 0.000 0.257 795 L C -2.184 174.722 176.870 0.061 0.000 0.974 795 L CA -0.323 54.568 54.840 0.084 0.000 0.851 795 L CB 2.438 44.503 42.059 0.009 0.000 1.424 795 L HN 0.875 nan 8.230 nan 0.000 0.412 796 D N 2.634 123.074 120.400 0.066 0.000 2.859 796 D HA 0.688 5.321 4.640 -0.012 0.000 0.223 796 D C -1.379 174.966 176.300 0.076 0.000 1.218 796 D CA -0.243 53.794 54.000 0.062 0.000 0.850 796 D CB 2.462 43.304 40.800 0.069 0.000 1.656 796 D HN 0.791 nan 8.370 nan 0.000 0.484 797 A N 2.746 125.621 122.820 0.092 0.000 2.256 797 A HA 0.638 4.951 4.320 -0.012 0.000 0.317 797 A C -0.336 177.440 177.584 0.319 0.000 1.318 797 A CA -0.464 51.695 52.037 0.205 0.000 0.894 797 A CB 0.088 19.102 19.000 0.023 0.000 1.165 797 A HN 0.476 nan 8.150 nan 0.000 0.525 798 I N 2.260 123.044 120.570 0.357 0.000 2.362 798 I HA 0.221 4.384 4.170 -0.012 0.000 0.289 798 I C -0.548 175.682 176.117 0.188 0.000 0.994 798 I CA -0.581 60.849 61.300 0.216 0.000 1.158 798 I CB 1.853 39.917 38.000 0.107 0.000 1.315 798 I HN 0.564 nan 8.210 nan 0.000 0.451 799 D N 5.731 126.235 120.400 0.174 0.000 2.316 799 D HA 0.114 4.747 4.640 -0.012 0.000 0.245 799 D C 0.554 176.780 176.300 -0.124 0.000 1.171 799 D CA -0.050 53.979 54.000 0.048 0.000 0.856 799 D CB 0.766 41.686 40.800 0.200 0.000 1.090 799 D HN 0.352 nan 8.370 nan 0.000 0.476 800 N N 2.928 121.451 118.700 -0.296 0.000 2.461 800 N HA -0.071 4.662 4.740 -0.012 0.000 0.188 800 N C 0.174 175.589 175.510 -0.157 0.000 1.134 800 N CA 0.209 53.142 53.050 -0.194 0.000 0.878 800 N CB 0.080 38.444 38.487 -0.205 0.000 0.972 800 N HN 0.592 nan 8.380 nan 0.000 0.456 801 Q N -0.191 119.507 119.800 -0.171 0.000 2.503 801 Q HA -0.171 4.162 4.340 -0.012 0.000 0.267 801 Q C -0.841 175.127 176.000 -0.054 0.000 1.030 801 Q CA 1.132 56.891 55.803 -0.075 0.000 1.041 801 Q CB -1.277 27.443 28.738 -0.030 0.000 1.406 801 Q HN 0.563 nan 8.270 nan 0.000 0.524 802 D N -2.642 117.683 120.400 -0.126 0.000 2.563 802 D HA 0.276 4.909 4.640 -0.012 0.000 0.256 802 D C 1.014 177.239 176.300 -0.125 0.000 1.400 802 D CA 0.580 54.531 54.000 -0.083 0.000 0.800 802 D CB 0.243 40.994 40.800 -0.081 0.000 1.145 802 D HN 0.288 nan 8.370 nan 0.000 0.501 803 G N 0.305 108.983 108.800 -0.204 0.000 2.213 803 G HA2 -0.211 3.742 3.960 -0.012 0.000 0.226 803 G HA3 -0.211 3.742 3.960 -0.012 0.000 0.226 803 G C 0.418 175.149 174.900 -0.281 0.000 0.992 803 G CA 0.348 45.324 45.100 -0.206 0.000 0.632 803 G HN 0.914 nan 8.290 nan 0.000 0.511 804 T N -1.710 112.601 114.554 -0.405 0.000 2.940 804 T HA 0.767 5.110 4.350 -0.012 0.000 0.288 804 T C -0.741 173.470 174.700 -0.814 0.000 1.033 804 T CA -0.847 61.022 62.100 -0.385 0.000 1.033 804 T CB 2.512 71.265 68.868 -0.192 0.000 1.079 804 T HN 0.489 nan 8.240 nan 0.000 0.496 805 Y N -0.497 119.596 120.300 -0.344 0.000 2.477 805 Y HA 0.593 5.134 4.550 -0.015 0.000 0.347 805 Y C 0.261 175.905 175.900 -0.426 0.000 0.981 805 Y CA -0.853 56.865 58.100 -0.636 0.000 1.033 805 Y CB 2.851 40.317 38.460 -1.657 0.000 1.245 805 Y HN 0.768 nan 8.280 nan 0.000 0.455 806 T N 2.302 116.805 114.554 -0.084 0.000 2.824 806 T HA 0.710 5.053 4.350 -0.012 0.000 0.282 806 T C -0.611 174.192 174.700 0.172 0.000 0.993 806 T CA -0.742 61.389 62.100 0.053 0.000 0.967 806 T CB 1.179 70.052 68.868 0.010 0.000 0.960 806 T HN 0.726 nan 8.240 nan 0.000 0.441 807 A N 2.466 125.253 122.820 -0.054 0.000 2.289 807 A HA 0.798 5.111 4.320 -0.012 0.000 0.298 807 A C 0.093 177.608 177.584 -0.116 0.000 1.208 807 A CA -0.658 51.246 52.037 -0.220 0.000 0.845 807 A CB 0.165 18.617 19.000 -0.913 0.000 1.125 807 A HN 1.038 nan 8.150 nan 0.000 0.517 808 A N 2.544 125.398 122.820 0.057 0.000 2.356 808 A HA 0.844 5.157 4.320 -0.012 0.000 0.310 808 A C -0.795 176.911 177.584 0.204 0.000 1.075 808 A CA -0.509 51.574 52.037 0.078 0.000 0.746 808 A CB 0.663 19.686 19.000 0.039 0.000 1.221 808 A HN 1.728 nan 8.150 nan 0.000 0.443 809 Y N -0.452 119.871 120.300 0.039 0.000 2.725 809 Y HA 0.811 5.352 4.550 -0.014 0.000 0.333 809 Y C -0.334 175.644 175.900 0.131 0.000 1.242 809 Y CA -0.791 57.340 58.100 0.052 0.000 1.059 809 Y CB 0.875 39.337 38.460 0.003 0.000 1.306 809 Y HN 0.982 nan 8.280 nan 0.000 0.454 810 S N 1.731 117.592 115.700 0.268 0.000 2.548 810 S HA 0.854 5.317 4.470 -0.012 0.000 0.286 810 S C -1.835 172.904 174.600 0.233 0.000 1.098 810 S CA -0.697 57.636 58.200 0.221 0.000 0.930 810 S CB 1.912 65.184 63.200 0.121 0.000 1.070 810 S HN 0.967 nan 8.310 nan 0.000 0.480 811 L N 2.443 123.802 121.223 0.226 0.000 2.464 811 L HA 0.686 5.019 4.340 -0.012 0.000 0.266 811 L C -1.630 175.291 176.870 0.085 0.000 0.965 811 L CA -0.773 54.094 54.840 0.045 0.000 0.833 811 L CB 2.260 44.197 42.059 -0.203 0.000 1.296 811 L HN 0.709 nan 8.230 nan 0.000 0.405 812 V N 2.048 121.999 119.914 0.062 0.000 2.588 812 V HA 0.965 5.078 4.120 -0.012 0.000 0.304 812 V C -0.016 176.152 176.094 0.123 0.000 1.042 812 V CA -0.416 61.948 62.300 0.105 0.000 0.877 812 V CB 1.636 33.526 31.823 0.110 0.000 0.996 812 V HN 0.951 nan 8.190 nan 0.000 0.425 813 G N 3.341 112.234 108.800 0.154 0.000 2.542 813 G HA2 -0.030 3.923 3.960 -0.012 0.000 0.391 813 G HA3 -0.030 3.923 3.960 -0.012 0.000 0.391 813 G C -1.181 173.870 174.900 0.253 0.000 1.551 813 G CA -1.031 44.198 45.100 0.215 0.000 0.946 813 G HN 0.527 nan 8.290 nan 0.000 0.662 814 N N 0.776 119.581 118.700 0.176 0.000 2.452 814 N HA 0.585 5.318 4.740 -0.012 0.000 0.266 814 N C 0.614 176.190 175.510 0.110 0.000 1.175 814 N CA 1.406 54.542 53.050 0.143 0.000 0.945 814 N CB 1.615 40.154 38.487 0.087 0.000 1.063 814 N HN 1.452 nan 8.380 nan 0.000 0.472 815 G N 0.857 109.726 108.800 0.116 0.000 2.316 815 G HA2 0.130 4.083 3.960 -0.012 0.000 0.296 815 G HA3 0.130 4.083 3.960 -0.012 0.000 0.296 815 G C -1.533 173.262 174.900 -0.174 0.000 1.399 815 G CA -0.927 44.094 45.100 -0.132 0.000 0.833 815 G HN 0.502 nan 8.290 nan 0.000 0.565 816 R N -0.104 120.158 120.500 -0.397 0.000 2.255 816 R HA 0.665 4.998 4.340 -0.012 0.000 0.326 816 R C -1.364 174.552 176.300 -0.641 0.000 0.986 816 R CA -0.534 55.378 56.100 -0.312 0.000 0.847 816 R CB 0.457 30.630 30.300 -0.212 0.000 1.111 816 R HN 0.255 nan 8.270 nan 0.000 0.452 817 F N 1.644 121.475 119.950 -0.198 0.000 2.482 817 F HA 0.303 4.822 4.527 -0.013 0.000 0.331 817 F C 0.395 176.007 175.800 -0.313 0.000 1.115 817 F CA -0.625 57.220 58.000 -0.258 0.000 0.955 817 F CB 2.337 41.158 39.000 -0.298 0.000 1.136 817 F HN 0.373 nan 8.300 nan 0.000 0.452 818 S N 1.849 117.447 115.700 -0.171 0.000 2.433 818 S HA 0.588 5.051 4.470 -0.012 0.000 0.310 818 S C -0.637 173.802 174.600 -0.268 0.000 1.097 818 S CA -0.342 57.714 58.200 -0.239 0.000 1.103 818 S CB 0.571 63.667 63.200 -0.174 0.000 0.992 818 S HN 0.608 nan 8.310 nan 0.000 0.469 819 T N 4.302 118.610 114.554 -0.411 0.000 2.772 819 T HA 0.558 4.901 4.350 -0.012 0.000 0.288 819 T C 0.246 174.905 174.700 -0.069 0.000 0.994 819 T CA -0.573 61.347 62.100 -0.301 0.000 0.951 819 T CB 1.201 69.793 68.868 -0.459 0.000 0.933 819 T HN 0.718 nan 8.240 nan 0.000 0.447 820 G N 2.016 110.835 108.800 0.033 0.000 2.319 820 G HA2 0.553 4.506 3.960 -0.012 0.000 0.308 820 G HA3 0.553 4.506 3.960 -0.012 0.000 0.308 820 G C -0.719 174.272 174.900 0.151 0.000 1.117 820 G CA -0.404 44.812 45.100 0.194 0.000 0.903 820 G HN 0.644 nan 8.290 nan 0.000 0.436 821 V N 3.323 123.369 119.914 0.220 0.000 2.407 821 V HA 0.448 4.561 4.120 -0.012 0.000 0.291 821 V C -0.147 175.982 176.094 0.057 0.000 1.018 821 V CA -0.814 61.554 62.300 0.114 0.000 0.842 821 V CB 1.399 33.392 31.823 0.283 0.000 0.996 821 V HN 0.717 nan 8.190 nan 0.000 0.426 822 K N 5.225 125.565 120.400 -0.101 0.000 2.316 822 K HA 0.757 5.070 4.320 -0.012 0.000 0.251 822 K C -1.402 175.179 176.600 -0.031 0.000 0.934 822 K CA -0.720 55.498 56.287 -0.114 0.000 0.802 822 K CB 2.839 35.195 32.500 -0.239 0.000 1.171 822 K HN 0.457 nan 8.250 nan 0.000 0.426 823 L N 3.153 124.377 121.223 0.001 0.000 2.343 823 L HA 0.300 4.633 4.340 -0.012 0.000 0.278 823 L C -0.453 176.396 176.870 -0.034 0.000 0.996 823 L CA -0.670 54.165 54.840 -0.009 0.000 0.831 823 L CB 1.204 43.259 42.059 -0.007 0.000 1.232 823 L HN 0.712 nan 8.230 nan 0.000 0.413 824 N N 3.472 122.146 118.700 -0.042 0.000 2.714 824 N HA -0.206 4.527 4.740 -0.012 0.000 0.253 824 N C 0.947 176.435 175.510 -0.037 0.000 1.024 824 N CA 1.207 54.239 53.050 -0.031 0.000 0.726 824 N CB -0.716 37.762 38.487 -0.015 0.000 0.908 824 N HN 1.122 nan 8.380 nan 0.000 0.542 825 G N -1.366 107.398 108.800 -0.060 0.000 2.184 825 G HA2 -0.355 3.599 3.960 -0.012 0.000 0.264 825 G HA3 -0.355 3.599 3.960 -0.012 0.000 0.264 825 G C 0.019 174.864 174.900 -0.093 0.000 0.975 825 G CA 1.007 46.061 45.100 -0.077 0.000 0.642 825 G HN 0.547 nan 8.290 nan 0.000 0.536 826 K N 0.339 120.693 120.400 -0.076 0.000 2.324 826 K HA 0.449 4.762 4.320 -0.012 0.000 0.253 826 K C -0.082 176.485 176.600 -0.055 0.000 0.932 826 K CA -1.055 55.198 56.287 -0.057 0.000 0.799 826 K CB 1.104 33.602 32.500 -0.003 0.000 1.154 826 K HN 0.250 nan 8.250 nan 0.000 0.425 827 H N 2.661 121.734 119.070 0.005 0.000 2.972 827 H HA 0.007 4.555 4.556 -0.013 0.000 0.343 827 H C 0.582 175.922 175.328 0.021 0.000 1.054 827 H CA 0.376 56.432 56.048 0.013 0.000 1.412 827 H CB 0.375 30.142 29.762 0.009 0.000 1.385 827 H HN 0.544 nan 8.280 nan 0.000 0.600 828 I N -0.594 120.077 120.570 0.168 0.000 3.079 828 I HA 0.165 4.328 4.170 -0.012 0.000 0.295 828 I C 0.780 176.940 176.117 0.072 0.000 1.094 828 I CA -0.699 60.663 61.300 0.103 0.000 1.295 828 I CB 0.610 38.672 38.000 0.105 0.000 1.443 828 I HN 0.457 nan 8.210 nan 0.000 0.607 829 E N 2.194 122.414 120.200 0.034 0.000 2.493 829 E HA 0.153 4.496 4.350 -0.012 0.000 0.255 829 E C 0.922 177.507 176.600 -0.025 0.000 0.999 829 E CA 1.048 57.450 56.400 0.004 0.000 0.934 829 E CB 0.078 29.774 29.700 -0.006 0.000 0.940 829 E HN 1.028 nan 8.360 nan 0.000 0.473 830 G N 3.175 111.956 108.800 -0.032 0.000 2.194 830 G HA2 -0.277 3.676 3.960 -0.012 0.000 0.236 830 G HA3 -0.277 3.676 3.960 -0.012 0.000 0.236 830 G C 0.190 175.074 174.900 -0.026 0.000 0.987 830 G CA 0.292 45.358 45.100 -0.057 0.000 0.635 830 G HN 0.665 nan 8.290 nan 0.000 0.520 831 S N 2.174 117.875 115.700 0.001 0.000 2.508 831 S HA 0.733 5.196 4.470 -0.012 0.000 0.284 831 S C -1.891 172.548 174.600 -0.268 0.000 1.192 831 S CA -0.780 57.438 58.200 0.031 0.000 1.070 831 S CB 1.887 65.219 63.200 0.220 0.000 1.004 831 S HN 0.310 nan 8.310 nan 0.000 0.493 832 P HA 0.381 nan 4.420 nan 0.000 0.276 832 P C -1.077 176.252 177.300 0.048 0.000 1.252 832 P CA -0.452 62.590 63.100 -0.096 0.000 0.802 832 P CB 0.392 31.993 31.700 -0.166 0.000 1.035 833 F N -1.318 118.555 119.950 -0.130 0.000 2.565 833 F HA 0.643 5.172 4.527 0.004 0.000 0.313 833 F C -0.515 175.224 175.800 -0.102 0.000 1.091 833 F CA -1.706 56.221 58.000 -0.121 0.000 0.915 833 F CB 1.637 40.553 39.000 -0.141 0.000 1.208 833 F HN 0.173 nan 8.300 nan 0.000 0.453 834 K N 3.150 123.481 120.400 -0.115 0.000 2.234 834 K HA 0.410 4.723 4.320 -0.012 0.000 0.282 834 K C -1.084 175.427 176.600 -0.149 0.000 1.039 834 K CA -0.266 55.917 56.287 -0.174 0.000 0.928 834 K CB 0.850 33.306 32.500 -0.073 0.000 1.039 834 K HN 0.940 nan 8.250 nan 0.000 0.470 835 Q N 2.114 121.799 119.800 -0.192 0.000 2.377 835 Q HA 0.490 4.823 4.340 -0.012 0.000 0.271 835 Q C -1.403 174.592 176.000 -0.008 0.000 1.077 835 Q CA -1.235 54.508 55.803 -0.100 0.000 0.820 835 Q CB 2.822 31.451 28.738 -0.182 0.000 1.347 835 Q HN 0.327 nan 8.270 nan 0.000 0.444 836 V N 2.618 122.540 119.914 0.014 0.000 2.525 836 V HA 0.384 4.497 4.120 -0.012 0.000 0.299 836 V C -1.246 174.878 176.094 0.050 0.000 1.034 836 V CA -0.702 61.631 62.300 0.055 0.000 0.863 836 V CB 1.704 33.543 31.823 0.027 0.000 0.999 836 V HN 0.559 nan 8.190 nan 0.000 0.423 837 L N 5.444 126.735 121.223 0.114 0.000 2.322 837 L HA 0.959 5.292 4.340 -0.012 0.000 0.281 837 L C 0.677 177.626 176.870 0.132 0.000 1.014 837 L CA 1.519 56.404 54.840 0.074 0.000 0.815 837 L CB 1.158 43.223 42.059 0.011 0.000 1.247 837 L HN 0.989 nan 8.230 nan 0.000 0.421 838 G N 4.238 113.119 108.800 0.134 0.000 2.566 838 G HA2 -0.351 3.602 3.960 -0.012 0.000 0.280 838 G HA3 -0.351 3.602 3.960 -0.012 0.000 0.280 838 G C -0.392 174.560 174.900 0.088 0.000 1.225 838 G CA 0.331 45.506 45.100 0.124 0.000 0.966 838 G HN 1.074 nan 8.290 nan 0.000 0.560 839 N N 1.286 120.029 118.700 0.071 0.000 2.483 839 N HA 0.603 5.336 4.740 -0.012 0.000 0.267 839 N C -1.316 174.211 175.510 0.028 0.000 0.998 839 N CA -2.086 50.990 53.050 0.044 0.000 0.918 839 N CB 2.043 40.553 38.487 0.038 0.000 1.215 839 N HN 0.053 nan 8.380 nan 0.000 0.500 840 P HA -0.005 nan 4.420 nan 0.000 0.219 840 P C 1.169 178.458 177.300 -0.018 0.000 1.146 840 P CA 0.931 64.017 63.100 -0.023 0.000 0.808 840 P CB 0.167 31.834 31.700 -0.054 0.000 0.779 841 G N 0.950 109.746 108.800 -0.007 0.000 2.448 841 G HA2 -0.245 3.708 3.960 -0.012 0.000 0.219 841 G HA3 -0.245 3.708 3.960 -0.012 0.000 0.219 841 G C 1.148 176.049 174.900 0.002 0.000 1.127 841 G CA 0.603 45.700 45.100 -0.005 0.000 0.766 841 G HN 0.437 nan 8.290 nan 0.000 0.552 842 K N 0.334 120.741 120.400 0.011 0.000 2.446 842 K HA 0.296 4.609 4.320 -0.012 0.000 0.203 842 K C 0.447 177.060 176.600 0.021 0.000 1.027 842 K CA -0.506 55.792 56.287 0.018 0.000 1.166 842 K CB 0.202 32.717 32.500 0.025 0.000 0.869 842 K HN -0.031 nan 8.250 nan 0.000 0.504 843 K N 2.303 122.710 120.400 0.011 0.000 2.511 843 K HA -0.070 4.243 4.320 -0.012 0.000 0.280 843 K C -0.168 176.440 176.600 0.013 0.000 1.008 843 K CA -0.010 56.282 56.287 0.009 0.000 1.050 843 K CB 0.262 32.752 32.500 -0.018 0.000 0.889 843 K HN 0.185 nan 8.250 nan 0.000 0.484 844 N N 5.044 123.759 118.700 0.024 0.000 2.452 844 N HA 0.043 4.776 4.740 -0.012 0.000 0.266 844 N C -1.979 173.540 175.510 0.015 0.000 1.175 844 N CA -1.912 51.151 53.050 0.021 0.000 0.945 844 N CB 1.059 39.565 38.487 0.031 0.000 1.063 844 N HN 0.257 nan 8.380 nan 0.000 0.472 845 P HA -0.185 nan 4.420 nan 0.000 0.218 845 P C 0.865 178.169 177.300 0.007 0.000 1.146 845 P CA 1.105 64.207 63.100 0.003 0.000 0.813 845 P CB 0.227 31.928 31.700 0.001 0.000 0.778 846 E N 0.254 120.461 120.200 0.011 0.000 2.150 846 E HA -0.068 4.275 4.350 -0.012 0.000 0.193 846 E C 0.051 176.663 176.600 0.019 0.000 0.985 846 E CA 0.466 56.873 56.400 0.012 0.000 0.814 846 E CB -0.090 29.617 29.700 0.012 0.000 0.752 846 E HN -0.028 nan 8.360 nan 0.000 0.466 847 V N 3.788 123.721 119.914 0.032 0.000 2.415 847 V HA 0.044 4.157 4.120 -0.012 0.000 0.267 847 V C 0.218 176.350 176.094 0.064 0.000 1.042 847 V CA 0.032 62.366 62.300 0.058 0.000 1.000 847 V CB 0.712 32.583 31.823 0.079 0.000 1.015 847 V HN 0.121 nan 8.190 nan 0.000 0.478 848 K N 2.740 123.187 120.400 0.078 0.000 2.185 848 K HA 0.307 4.620 4.320 -0.012 0.000 0.271 848 K C 0.397 177.115 176.600 0.197 0.000 1.013 848 K CA -0.131 56.210 56.287 0.090 0.000 0.943 848 K CB 1.352 33.889 32.500 0.063 0.000 0.998 848 K HN 0.597 nan 8.250 nan 0.000 0.468 849 S N 2.429 118.197 115.700 0.114 0.000 2.505 849 S HA 0.442 4.905 4.470 -0.012 0.000 0.276 849 S C -0.677 174.027 174.600 0.173 0.000 1.274 849 S CA -0.565 57.668 58.200 0.055 0.000 1.053 849 S CB -0.484 62.673 63.200 -0.073 0.000 0.919 849 S HN 0.397 nan 8.310 nan 0.000 0.490 850 F N 1.114 121.050 119.950 -0.023 0.000 2.662 850 F HA 0.694 5.215 4.527 -0.010 0.000 0.312 850 F C -0.632 175.167 175.800 -0.001 0.000 1.113 850 F CA -1.010 56.984 58.000 -0.010 0.000 0.951 850 F CB 0.890 39.890 39.000 0.001 0.000 1.344 850 F HN 0.266 nan 8.300 nan 0.000 0.462 851 T N 0.943 115.528 114.554 0.050 0.000 2.867 851 T HA 0.603 4.946 4.350 -0.012 0.000 0.282 851 T C -0.747 173.978 174.700 0.041 0.000 1.000 851 T CA -0.434 61.639 62.100 -0.046 0.000 1.042 851 T CB 1.409 70.278 68.868 0.000 0.000 0.973 851 T HN 0.716 nan 8.240 nan 0.000 0.465 852 T N 3.174 117.699 114.554 -0.047 0.000 2.809 852 T HA 0.560 4.903 4.350 -0.012 0.000 0.284 852 T C -0.325 174.354 174.700 -0.035 0.000 0.992 852 T CA -0.580 61.525 62.100 0.008 0.000 0.957 852 T CB 1.224 70.085 68.868 -0.011 0.000 0.942 852 T HN 0.532 nan 8.240 nan 0.000 0.439 853 T N 4.553 119.098 114.554 -0.015 0.000 2.876 853 T HA 0.670 5.013 4.350 -0.012 0.000 0.289 853 T C -0.478 174.200 174.700 -0.036 0.000 1.014 853 T CA -1.058 61.016 62.100 -0.043 0.000 0.986 853 T CB 1.264 70.110 68.868 -0.037 0.000 1.021 853 T HN 0.260 nan 8.240 nan 0.000 0.458 854 R N 1.359 121.822 120.500 -0.062 0.000 2.725 854 R HA 0.761 5.094 4.340 -0.012 0.000 0.277 854 R C -1.139 175.115 176.300 -0.077 0.000 0.987 854 R CA -0.788 55.285 56.100 -0.046 0.000 0.901 854 R CB 2.102 32.386 30.300 -0.027 0.000 1.207 854 R HN 0.639 nan 8.270 nan 0.000 0.463 855 T N 0.563 115.097 114.554 -0.033 0.000 2.991 855 T HA 0.543 4.886 4.350 -0.012 0.000 0.303 855 T C -0.783 173.946 174.700 0.047 0.000 1.015 855 T CA -0.616 61.468 62.100 -0.026 0.000 1.007 855 T CB 2.060 70.912 68.868 -0.028 0.000 1.034 855 T HN 0.646 nan 8.240 nan 0.000 0.446 856 A N 4.206 127.096 122.820 0.117 0.000 2.309 856 A HA 0.752 5.065 4.320 -0.012 0.000 0.298 856 A C 0.536 178.202 177.584 0.135 0.000 1.165 856 A CA -0.428 51.713 52.037 0.174 0.000 0.821 856 A CB -0.013 19.178 19.000 0.318 0.000 1.102 856 A HN 0.934 nan 8.150 nan 0.000 0.500 857 N N 0.000 118.767 118.700 0.112 0.000 1.763 857 N HA 0.000 4.733 4.740 -0.012 0.000 0.220 857 N CA 0.000 53.102 53.050 0.087 0.000 0.885 857 N CB 0.000 38.552 38.487 0.108 0.000 1.341 857 N HN 0.000 nan 8.380 nan 0.000 0.667