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 2gs7_1_A DATA FIRST_RESID 679 DATA SEQUENCE LLRILKETEF KKIKVLGSGA FGTVYKGLWI PEGEKVKIPV AIKELREATS DATA SEQUENCE PKANKEILDE AYVMASVDNP HVCRLLGICL TSTVQLITQL MPFGCLLDYV DATA SEQUENCE REHKDNIGSQ YLLNWCVQIA KGMNYLEDRR LVHRDLAARN VLVKTPQHVK DATA SEQUENCE ITDFGLAKLL GAEEKEYHXX XXKVPIKWMA LESILHRIYT HQSDVWSYGV DATA SEQUENCE TVWELMTFGS KPYDGIPASE ISSILEKGER LPQPPICTID VYMIMRKCWM DATA SEQUENCE IDADSRPKFR ELIIEFSKMA RDPQRYLVIQ GXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXDVVD 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 679 L HA 0.000 nan 4.340 nan 0.000 0.249 679 L C 0.000 176.940 176.870 0.117 0.000 1.165 679 L CA 0.000 54.899 54.840 0.098 0.000 0.813 679 L CB 0.000 42.112 42.059 0.088 0.000 0.961 680 L N 2.572 123.889 121.223 0.157 0.000 2.282 680 L HA 0.527 4.869 4.340 0.002 0.000 0.287 680 L C 0.256 177.182 176.870 0.092 0.000 1.075 680 L CA -0.045 54.861 54.840 0.110 0.000 0.839 680 L CB 0.126 42.255 42.059 0.118 0.000 1.219 680 L HN 0.011 nan 8.230 nan 0.000 0.434 681 R N 5.336 125.877 120.500 0.070 0.000 2.489 681 R HA 0.292 4.633 4.340 0.002 0.000 0.287 681 R C -0.530 175.777 176.300 0.011 0.000 1.053 681 R CA -0.304 55.857 56.100 0.102 0.000 1.036 681 R CB 0.515 30.956 30.300 0.235 0.000 0.966 681 R HN 0.496 nan 8.270 nan 0.000 0.432 682 I N 5.962 126.559 120.570 0.045 0.000 2.312 682 I HA 0.276 4.447 4.170 0.002 0.000 0.290 682 I C 0.456 176.597 176.117 0.040 0.000 1.008 682 I CA -0.533 60.770 61.300 0.005 0.000 1.226 682 I CB 0.576 38.592 38.000 0.028 0.000 1.371 682 I HN 0.280 nan 8.210 nan 0.000 0.468 683 L N 5.633 126.856 121.223 0.001 0.000 2.344 683 L HA 0.570 4.912 4.340 0.002 0.000 0.272 683 L C 0.335 177.296 176.870 0.153 0.000 1.035 683 L CA -1.060 53.835 54.840 0.091 0.000 0.807 683 L CB 1.091 43.166 42.059 0.026 0.000 1.237 683 L HN 0.419 nan 8.230 nan 0.000 0.442 684 K N 0.598 121.116 120.400 0.196 0.000 2.144 684 K HA 0.138 4.460 4.320 0.002 0.000 0.270 684 K C 0.244 176.968 176.600 0.206 0.000 1.005 684 K CA -0.479 55.901 56.287 0.156 0.000 0.932 684 K CB 1.475 34.034 32.500 0.099 0.000 1.021 684 K HN 0.538 nan 8.250 nan 0.000 0.462 685 E N 1.214 121.472 120.200 0.098 0.000 2.445 685 E HA -0.110 4.241 4.350 0.002 0.000 0.204 685 E C 0.256 176.679 176.600 -0.295 0.000 1.194 685 E CA 0.699 57.028 56.400 -0.118 0.000 0.950 685 E CB -0.106 29.541 29.700 -0.087 0.000 0.976 685 E HN 0.654 nan 8.360 nan 0.000 0.519 686 T N -4.647 109.824 114.554 -0.138 0.000 3.087 686 T HA 0.157 4.509 4.350 0.002 0.000 0.283 686 T C 0.770 175.456 174.700 -0.024 0.000 0.956 686 T CA -0.500 61.529 62.100 -0.119 0.000 0.894 686 T CB 0.247 69.087 68.868 -0.047 0.000 1.160 686 T HN 0.061 nan 8.240 nan 0.000 0.532 687 E N 1.201 121.468 120.200 0.111 0.000 2.451 687 E HA 0.373 4.724 4.350 0.002 0.000 0.194 687 E C -0.717 176.165 176.600 0.470 0.000 1.027 687 E CA -0.447 56.125 56.400 0.286 0.000 0.914 687 E CB 0.222 30.146 29.700 0.372 0.000 1.054 687 E HN 0.772 nan 8.360 nan 0.000 0.461 688 F N -1.500 118.504 119.950 0.090 0.000 2.672 688 F HA 0.517 5.043 4.527 -0.002 0.000 0.311 688 F C -1.531 174.276 175.800 0.011 0.000 1.113 688 F CA -1.385 56.657 58.000 0.070 0.000 0.996 688 F CB 1.084 40.086 39.000 0.003 0.000 1.286 688 F HN -0.398 nan 8.300 nan 0.000 0.441 689 K N 2.391 122.836 120.400 0.076 0.000 2.324 689 K HA 0.479 4.800 4.320 0.002 0.000 0.253 689 K C -1.293 175.329 176.600 0.038 0.000 0.932 689 K CA -1.136 55.124 56.287 -0.045 0.000 0.799 689 K CB 2.776 35.262 32.500 -0.023 0.000 1.154 689 K HN 0.626 nan 8.250 nan 0.000 0.425 690 K N 3.284 123.650 120.400 -0.057 0.000 2.266 690 K HA 0.261 4.583 4.320 0.002 0.000 0.274 690 K C 0.547 177.147 176.600 -0.000 0.000 1.090 690 K CA -0.095 56.154 56.287 -0.062 0.000 0.925 690 K CB 0.631 32.859 32.500 -0.453 0.000 1.225 690 K HN 0.490 nan 8.250 nan 0.000 0.458 691 I N 1.507 122.129 120.570 0.085 0.000 2.270 691 I HA -0.105 4.066 4.170 0.002 0.000 0.239 691 I C 0.459 176.649 176.117 0.123 0.000 1.080 691 I CA 0.999 62.349 61.300 0.083 0.000 1.383 691 I CB 0.228 38.271 38.000 0.071 0.000 1.097 691 I HN 0.352 nan 8.210 nan 0.000 0.420 692 K N 0.528 121.024 120.400 0.159 0.000 2.422 692 K HA 0.425 4.747 4.320 0.002 0.000 0.251 692 K C -1.119 175.571 176.600 0.149 0.000 0.933 692 K CA -0.682 55.689 56.287 0.141 0.000 0.798 692 K CB 3.233 35.780 32.500 0.077 0.000 1.238 692 K HN -0.226 nan 8.250 nan 0.000 0.428 693 V N 5.129 125.090 119.914 0.078 0.000 2.446 693 V HA -0.004 4.117 4.120 0.002 0.000 0.276 693 V C 1.616 177.641 176.094 -0.116 0.000 1.030 693 V CA 0.219 62.434 62.300 -0.142 0.000 1.033 693 V CB 0.233 31.954 31.823 -0.170 0.000 0.993 693 V HN 0.795 nan 8.190 nan 0.000 0.477 694 L N 3.791 124.929 121.223 -0.141 0.000 2.044 694 L HA 0.261 4.602 4.340 0.002 0.000 0.205 694 L C 1.105 177.921 176.870 -0.090 0.000 1.075 694 L CA 1.488 56.281 54.840 -0.078 0.000 0.747 694 L CB 0.008 42.032 42.059 -0.059 0.000 0.903 694 L HN 0.855 nan 8.230 nan 0.000 0.435 695 G N -1.196 107.519 108.800 -0.142 0.000 2.476 695 G HA2 0.248 4.210 3.960 0.002 0.000 0.309 695 G HA3 0.248 4.210 3.960 0.002 0.000 0.309 695 G C -1.132 173.682 174.900 -0.144 0.000 1.575 695 G CA -0.348 44.684 45.100 -0.113 0.000 0.913 695 G HN -0.018 nan 8.290 nan 0.000 0.623 696 S N 1.355 116.979 115.700 -0.126 0.000 2.415 696 S HA 0.696 5.167 4.470 0.002 0.000 0.313 696 S C 1.049 175.612 174.600 -0.062 0.000 1.067 696 S CA 0.035 58.168 58.200 -0.111 0.000 1.099 696 S CB 1.332 64.473 63.200 -0.100 0.000 0.991 696 S HN 1.311 nan 8.310 nan 0.000 0.491 697 G N 2.196 110.971 108.800 -0.041 0.000 2.481 697 G HA2 0.479 4.440 3.960 0.002 0.000 0.251 697 G HA3 0.479 4.440 3.960 0.002 0.000 0.251 697 G C 1.147 176.031 174.900 -0.025 0.000 1.492 697 G CA -0.379 44.710 45.100 -0.019 0.000 1.060 697 G HN 0.928 nan 8.290 nan 0.000 0.553 698 A N -0.621 122.193 122.820 -0.010 0.000 1.842 698 A HA 0.031 4.353 4.320 0.002 0.000 0.217 698 A C 1.513 178.932 177.584 -0.275 0.000 1.206 698 A CA 1.726 53.670 52.037 -0.156 0.000 0.630 698 A CB -0.614 18.348 19.000 -0.063 0.000 0.839 698 A HN 0.501 nan 8.150 nan 0.000 0.447 699 F N -0.614 119.332 119.950 -0.007 0.000 2.837 699 F HA 0.543 5.071 4.527 0.002 0.000 0.298 699 F C 1.012 176.812 175.800 -0.001 0.000 1.161 699 F CA 0.090 58.091 58.000 0.001 0.000 1.353 699 F CB 0.152 39.154 39.000 0.003 0.000 0.951 699 F HN 0.494 nan 8.300 nan 0.000 0.508 700 G N -0.701 108.177 108.800 0.130 0.000 2.335 700 G HA2 0.465 4.426 3.960 0.002 0.000 0.291 700 G HA3 0.465 4.426 3.960 0.002 0.000 0.291 700 G C -1.411 173.510 174.900 0.034 0.000 1.261 700 G CA -0.676 44.479 45.100 0.092 0.000 0.871 700 G HN -0.112 nan 8.290 nan 0.000 0.491 701 T N -0.301 114.271 114.554 0.031 0.000 2.952 701 T HA 0.600 4.952 4.350 0.002 0.000 0.305 701 T C -0.917 173.695 174.700 -0.147 0.000 1.064 701 T CA -0.395 61.637 62.100 -0.113 0.000 1.008 701 T CB 2.068 70.822 68.868 -0.191 0.000 1.078 701 T HN 0.641 nan 8.240 nan 0.000 0.459 702 V N 3.381 123.139 119.914 -0.260 0.000 2.427 702 V HA 0.538 4.659 4.120 0.002 0.000 0.286 702 V C -1.152 174.750 176.094 -0.319 0.000 1.034 702 V CA -0.589 61.618 62.300 -0.155 0.000 0.893 702 V CB 0.677 32.447 31.823 -0.088 0.000 0.982 702 V HN 0.797 nan 8.190 nan 0.000 0.452 703 Y N 2.643 122.951 120.300 0.013 0.000 2.549 703 Y HA 0.577 5.127 4.550 0.000 0.000 0.339 703 Y C 0.153 176.065 175.900 0.021 0.000 1.053 703 Y CA -1.085 57.029 58.100 0.024 0.000 1.105 703 Y CB 1.795 40.279 38.460 0.041 0.000 1.258 703 Y HN 0.440 nan 8.280 nan 0.000 0.478 704 K N 0.959 121.475 120.400 0.194 0.000 2.339 704 K HA 0.680 5.002 4.320 0.002 0.000 0.264 704 K C -0.354 176.330 176.600 0.141 0.000 0.986 704 K CA -0.183 56.175 56.287 0.118 0.000 0.866 704 K CB 0.584 33.130 32.500 0.076 0.000 1.103 704 K HN 0.902 nan 8.250 nan 0.000 0.441 705 G N 3.037 111.914 108.800 0.128 0.000 3.085 705 G HA2 0.575 4.537 3.960 0.002 0.000 0.264 705 G HA3 0.575 4.537 3.960 0.002 0.000 0.264 705 G C -1.572 173.407 174.900 0.131 0.000 1.206 705 G CA -0.763 44.414 45.100 0.129 0.000 0.809 705 G HN 0.459 nan 8.290 nan 0.000 0.592 706 L N -0.299 121.021 121.223 0.161 0.000 2.436 706 L HA 0.400 4.742 4.340 0.002 0.000 0.268 706 L C -1.565 175.488 176.870 0.305 0.000 0.974 706 L CA -0.706 54.247 54.840 0.188 0.000 0.826 706 L CB 2.838 44.974 42.059 0.128 0.000 1.291 706 L HN 0.577 nan 8.230 nan 0.000 0.406 707 W N 6.332 127.682 121.300 0.083 0.000 2.311 707 W HA 0.497 5.161 4.660 0.007 0.000 0.317 707 W C -0.805 175.756 176.519 0.069 0.000 1.065 707 W CA -1.383 56.018 57.345 0.093 0.000 1.364 707 W CB 0.581 30.064 29.460 0.039 0.000 1.233 707 W HN 0.259 nan 8.180 nan 0.000 0.409 708 I N 9.511 130.288 120.570 0.346 0.000 2.318 708 I HA 0.183 4.355 4.170 0.002 0.000 0.285 708 I C -1.891 174.250 176.117 0.041 0.000 1.127 708 I CA -1.864 59.497 61.300 0.101 0.000 1.243 708 I CB 0.081 38.141 38.000 0.100 0.000 1.498 708 I HN 0.080 nan 8.210 nan 0.000 0.535 709 P HA -0.147 nan 4.420 nan 0.000 0.255 709 P C 0.205 177.485 177.300 -0.035 0.000 1.161 709 P CA 0.404 63.406 63.100 -0.164 0.000 0.768 709 P CB 0.239 31.712 31.700 -0.378 0.000 0.746 710 E N 3.389 123.616 120.200 0.045 0.000 2.608 710 E HA 0.084 4.436 4.350 0.002 0.000 0.259 710 E C 1.454 178.058 176.600 0.005 0.000 0.951 710 E CA 1.043 57.465 56.400 0.036 0.000 0.945 710 E CB -0.347 29.389 29.700 0.060 0.000 0.916 710 E HN 0.669 nan 8.360 nan 0.000 0.477 711 G N 4.102 112.901 108.800 -0.002 0.000 3.909 711 G HA2 -0.349 3.613 3.960 0.002 0.000 0.218 711 G HA3 -0.349 3.613 3.960 0.002 0.000 0.218 711 G C 0.064 174.948 174.900 -0.026 0.000 1.404 711 G CA 0.211 45.305 45.100 -0.011 0.000 0.905 711 G HN 0.674 nan 8.290 nan 0.000 0.589 712 E N 1.342 121.515 120.200 -0.045 0.000 2.492 712 E HA 0.393 4.744 4.350 0.002 0.000 0.266 712 E C 0.815 177.381 176.600 -0.057 0.000 1.187 712 E CA 0.815 57.177 56.400 -0.064 0.000 1.036 712 E CB 0.091 29.726 29.700 -0.108 0.000 0.994 712 E HN 0.873 nan 8.360 nan 0.000 0.468 713 K N 1.198 121.564 120.400 -0.057 0.000 3.045 713 K HA 0.413 4.735 4.320 0.002 0.000 0.214 713 K C -0.676 175.892 176.600 -0.054 0.000 1.213 713 K CA -0.225 56.035 56.287 -0.045 0.000 1.111 713 K CB 0.154 32.634 32.500 -0.033 0.000 1.454 713 K HN 0.254 nan 8.250 nan 0.000 0.498 714 V N 0.151 120.020 119.914 -0.075 0.000 3.049 714 V HA 0.538 4.659 4.120 0.002 0.000 0.309 714 V C -0.960 175.088 176.094 -0.076 0.000 1.148 714 V CA -1.247 61.003 62.300 -0.082 0.000 0.990 714 V CB 2.414 34.163 31.823 -0.123 0.000 1.039 714 V HN 0.501 nan 8.190 nan 0.000 0.430 715 K N 3.656 124.030 120.400 -0.043 0.000 2.559 715 K HA 0.642 4.963 4.320 0.002 0.000 0.249 715 K C -1.289 175.320 176.600 0.015 0.000 0.958 715 K CA -0.263 56.025 56.287 0.000 0.000 0.901 715 K CB 1.752 34.264 32.500 0.020 0.000 1.124 715 K HN 0.520 nan 8.250 nan 0.000 0.437 716 I N 4.319 124.913 120.570 0.040 0.000 2.331 716 I HA 0.271 4.442 4.170 0.002 0.000 0.292 716 I C -2.242 173.967 176.117 0.152 0.000 0.998 716 I CA -2.541 58.807 61.300 0.080 0.000 1.267 716 I CB 1.328 39.383 38.000 0.092 0.000 1.386 716 I HN 0.205 nan 8.210 nan 0.000 0.476 717 P HA 0.143 nan 4.420 nan 0.000 0.271 717 P C -0.768 176.597 177.300 0.109 0.000 1.216 717 P CA -0.044 63.111 63.100 0.093 0.000 0.771 717 P CB 0.918 32.647 31.700 0.048 0.000 0.864 718 V N -0.067 119.910 119.914 0.104 0.000 3.165 718 V HA 0.954 5.076 4.120 0.002 0.000 0.309 718 V C -1.162 174.956 176.094 0.040 0.000 1.267 718 V CA -1.621 60.720 62.300 0.068 0.000 1.067 718 V CB 1.686 33.539 31.823 0.050 0.000 1.082 718 V HN 0.448 nan 8.190 nan 0.000 0.451 719 A N 1.320 124.142 122.820 0.003 0.000 2.319 719 A HA 0.898 5.219 4.320 0.002 0.000 0.310 719 A C -0.888 176.691 177.584 -0.008 0.000 1.152 719 A CA -0.475 51.570 52.037 0.013 0.000 0.783 719 A CB 0.575 19.572 19.000 -0.005 0.000 1.184 719 A HN 0.860 nan 8.150 nan 0.000 0.474 720 I N 2.326 122.928 120.570 0.054 0.000 2.328 720 I HA 0.310 4.482 4.170 0.002 0.000 0.287 720 I C 0.298 176.486 176.117 0.118 0.000 1.012 720 I CA -0.114 61.209 61.300 0.038 0.000 1.195 720 I CB 1.551 39.608 38.000 0.095 0.000 1.350 720 I HN 0.634 nan 8.210 nan 0.000 0.464 721 K N 6.712 127.131 120.400 0.032 0.000 2.240 721 K HA 0.369 4.690 4.320 0.002 0.000 0.271 721 K C -0.596 176.042 176.600 0.063 0.000 1.018 721 K CA -0.457 55.862 56.287 0.053 0.000 0.874 721 K CB 1.045 33.543 32.500 -0.003 0.000 1.098 721 K HN 0.606 nan 8.250 nan 0.000 0.458 722 E N 5.643 125.929 120.200 0.144 0.000 2.151 722 E HA 0.212 4.563 4.350 0.002 0.000 0.275 722 E C -0.847 175.809 176.600 0.093 0.000 0.936 722 E CA -0.693 55.780 56.400 0.120 0.000 0.777 722 E CB 0.925 30.737 29.700 0.187 0.000 1.108 722 E HN 0.569 nan 8.360 nan 0.000 0.401 723 L N 4.145 125.399 121.223 0.051 0.000 2.326 723 L HA 0.393 4.734 4.340 0.002 0.000 0.278 723 L C 1.038 177.949 176.870 0.069 0.000 1.092 723 L CA -0.481 54.391 54.840 0.054 0.000 0.810 723 L CB 0.893 42.956 42.059 0.006 0.000 1.153 723 L HN 0.553 nan 8.230 nan 0.000 0.439 724 R N 1.696 122.254 120.500 0.097 0.000 2.863 724 R HA 0.025 4.366 4.340 0.002 0.000 0.273 724 R C 0.131 176.472 176.300 0.067 0.000 1.057 724 R CA -0.166 55.986 56.100 0.086 0.000 1.191 724 R CB 0.528 30.888 30.300 0.100 0.000 1.104 724 R HN 0.604 nan 8.270 nan 0.000 0.519 725 E N 0.134 120.367 120.200 0.054 0.000 2.373 725 E HA 0.175 4.526 4.350 0.002 0.000 0.263 725 E C 0.056 176.686 176.600 0.049 0.000 1.073 725 E CA 0.756 57.179 56.400 0.039 0.000 0.894 725 E CB 0.847 30.566 29.700 0.030 0.000 1.008 725 E HN 0.718 nan 8.360 nan 0.000 0.420 726 A N 2.494 125.334 122.820 0.034 0.000 3.420 726 A HA -0.256 4.065 4.320 0.002 0.000 0.269 726 A C 1.497 179.122 177.584 0.069 0.000 1.122 726 A CA 1.794 53.857 52.037 0.043 0.000 1.023 726 A CB -2.322 16.714 19.000 0.059 0.000 1.099 726 A HN 0.731 nan 8.150 nan 0.000 0.860 727 T N -0.514 114.082 114.554 0.071 0.000 2.833 727 T HA 0.099 4.450 4.350 0.002 0.000 0.269 727 T C 1.030 175.731 174.700 0.002 0.000 1.054 727 T CA 1.725 63.891 62.100 0.110 0.000 1.135 727 T CB -0.078 68.857 68.868 0.112 0.000 0.869 727 T HN 1.141 nan 8.240 nan 0.000 0.466 728 S N 1.408 117.059 115.700 -0.081 0.000 2.451 728 S HA 0.373 4.844 4.470 0.002 0.000 0.301 728 S C -2.089 172.357 174.600 -0.257 0.000 1.116 728 S CA -1.743 56.337 58.200 -0.200 0.000 1.093 728 S CB 1.595 64.689 63.200 -0.176 0.000 1.017 728 S HN 0.045 nan 8.310 nan 0.000 0.482 729 P HA 0.216 nan 4.420 nan 0.000 0.255 729 P C -0.555 176.583 177.300 -0.271 0.000 1.357 729 P CA 0.020 62.840 63.100 -0.466 0.000 0.839 729 P CB -0.022 31.109 31.700 -0.949 0.000 1.356 730 K N -0.098 120.174 120.400 -0.214 0.000 2.295 730 K HA 0.688 5.010 4.320 0.002 0.000 0.239 730 K C -0.203 176.331 176.600 -0.110 0.000 0.991 730 K CA -0.951 55.245 56.287 -0.152 0.000 0.845 730 K CB 2.205 34.612 32.500 -0.155 0.000 1.197 730 K HN -0.145 nan 8.250 nan 0.000 0.441 731 A N 1.116 123.885 122.820 -0.085 0.000 2.302 731 A HA 0.188 4.509 4.320 0.002 0.000 0.285 731 A C 0.654 178.199 177.584 -0.066 0.000 1.105 731 A CA -0.521 51.477 52.037 -0.064 0.000 0.816 731 A CB 0.214 19.186 19.000 -0.047 0.000 1.067 731 A HN 0.852 nan 8.150 nan 0.000 0.489 732 N N 1.252 119.917 118.700 -0.057 0.000 2.061 732 N HA -0.257 4.485 4.740 0.002 0.000 0.193 732 N C 2.059 177.535 175.510 -0.057 0.000 1.030 732 N CA 2.126 55.139 53.050 -0.061 0.000 0.856 732 N CB -0.399 38.060 38.487 -0.048 0.000 1.023 732 N HN 0.822 nan 8.380 nan 0.000 0.424 733 K N 1.677 122.055 120.400 -0.037 0.000 2.107 733 K HA -0.235 4.086 4.320 0.002 0.000 0.211 733 K C 1.876 178.463 176.600 -0.021 0.000 1.049 733 K CA 2.057 58.333 56.287 -0.019 0.000 0.927 733 K CB -0.985 31.509 32.500 -0.011 0.000 0.714 733 K HN 0.575 nan 8.250 nan 0.000 0.452 734 E N -0.601 119.575 120.200 -0.040 0.000 2.086 734 E HA -0.048 4.304 4.350 0.002 0.000 0.190 734 E C 2.055 178.613 176.600 -0.071 0.000 0.975 734 E CA 0.507 56.881 56.400 -0.044 0.000 0.813 734 E CB 0.036 29.702 29.700 -0.056 0.000 0.768 734 E HN 0.408 nan 8.360 nan 0.000 0.457 735 I N 1.523 122.036 120.570 -0.096 0.000 2.145 735 I HA -0.296 3.876 4.170 0.002 0.000 0.244 735 I C 2.602 178.624 176.117 -0.159 0.000 1.075 735 I CA 1.004 62.228 61.300 -0.127 0.000 1.332 735 I CB -1.159 36.766 38.000 -0.127 0.000 1.033 735 I HN 0.302 nan 8.210 nan 0.000 0.410 736 L N 1.066 122.186 121.223 -0.172 0.000 2.043 736 L HA -0.256 4.085 4.340 0.002 0.000 0.212 736 L C 1.973 178.633 176.870 -0.350 0.000 1.075 736 L CA 2.014 56.666 54.840 -0.312 0.000 0.752 736 L CB -0.713 41.203 42.059 -0.237 0.000 0.891 736 L HN 0.193 nan 8.230 nan 0.000 0.432 737 D N -0.703 119.655 120.400 -0.070 0.000 2.103 737 D HA -0.235 4.406 4.640 0.002 0.000 0.190 737 D C 2.065 178.390 176.300 0.041 0.000 0.997 737 D CA 1.954 56.019 54.000 0.108 0.000 0.833 737 D CB -0.079 40.768 40.800 0.077 0.000 0.961 737 D HN 0.511 nan 8.370 nan 0.000 0.447 738 E N 0.397 120.569 120.200 -0.046 0.000 2.118 738 E HA -0.203 4.148 4.350 0.002 0.000 0.195 738 E C 2.129 178.685 176.600 -0.073 0.000 0.992 738 E CA 1.004 57.367 56.400 -0.063 0.000 0.804 738 E CB -0.210 29.413 29.700 -0.127 0.000 0.741 738 E HN 0.280 nan 8.360 nan 0.000 0.458 739 A N 0.846 123.567 122.820 -0.164 0.000 1.972 739 A HA -0.182 4.140 4.320 0.002 0.000 0.219 739 A C 1.833 179.329 177.584 -0.146 0.000 1.169 739 A CA 1.141 53.057 52.037 -0.202 0.000 0.635 739 A CB -0.772 18.038 19.000 -0.317 0.000 0.810 739 A HN 0.317 nan 8.150 nan 0.000 0.446 740 Y N -0.685 119.610 120.300 -0.009 0.000 2.242 740 Y HA -0.152 4.399 4.550 0.002 0.000 0.291 740 Y C 2.546 178.465 175.900 0.031 0.000 1.137 740 Y CA 1.001 59.105 58.100 0.006 0.000 1.181 740 Y CB -0.156 38.305 38.460 0.002 0.000 0.989 740 Y HN 0.129 nan 8.280 nan 0.000 0.527 741 V N 0.105 120.134 119.914 0.192 0.000 2.261 741 V HA -0.372 3.750 4.120 0.002 0.000 0.246 741 V C 2.189 178.413 176.094 0.216 0.000 1.047 741 V CA 2.065 64.473 62.300 0.180 0.000 1.015 741 V CB -0.671 31.262 31.823 0.182 0.000 0.642 741 V HN 0.438 nan 8.190 nan 0.000 0.446 742 M N 0.237 119.970 119.600 0.221 0.000 2.144 742 M HA -0.196 4.286 4.480 0.002 0.000 0.260 742 M C 2.125 178.519 176.300 0.156 0.000 1.067 742 M CA 2.224 57.685 55.300 0.269 0.000 1.095 742 M CB -0.554 32.110 32.600 0.107 0.000 1.365 742 M HN 0.394 nan 8.290 nan 0.000 0.406 743 A N -0.680 122.201 122.820 0.101 0.000 2.206 743 A HA -0.034 4.287 4.320 0.002 0.000 0.211 743 A C 2.124 179.762 177.584 0.089 0.000 1.158 743 A CA 1.405 53.489 52.037 0.078 0.000 0.761 743 A CB -0.586 18.458 19.000 0.073 0.000 0.801 743 A HN 0.555 nan 8.150 nan 0.000 0.473 744 S N -0.245 115.515 115.700 0.101 0.000 2.535 744 S HA 0.122 4.593 4.470 0.002 0.000 0.214 744 S C 0.589 175.238 174.600 0.082 0.000 0.980 744 S CA 0.370 58.620 58.200 0.084 0.000 0.907 744 S CB -0.983 62.266 63.200 0.081 0.000 0.790 744 S HN 0.706 nan 8.310 nan 0.000 0.510 745 V N 1.645 121.600 119.914 0.068 0.000 2.458 745 V HA 0.394 4.516 4.120 0.002 0.000 0.287 745 V C -0.317 175.824 176.094 0.077 0.000 1.009 745 V CA -0.223 62.138 62.300 0.102 0.000 1.091 745 V CB -0.048 31.764 31.823 -0.018 0.000 0.960 745 V HN 0.321 nan 8.190 nan 0.000 0.476 746 D N 4.832 125.291 120.400 0.099 0.000 2.434 746 D HA 0.339 4.980 4.640 0.002 0.000 0.275 746 D C -0.496 175.541 176.300 -0.439 0.000 1.172 746 D CA -0.113 53.832 54.000 -0.091 0.000 0.916 746 D CB 0.196 40.995 40.800 -0.001 0.000 1.041 746 D HN 0.854 nan 8.370 nan 0.000 0.501 747 N N 2.373 120.778 118.700 -0.493 0.000 2.371 747 N HA 0.215 4.956 4.740 0.002 0.000 0.280 747 N C -2.231 173.083 175.510 -0.327 0.000 1.084 747 N CA -1.759 50.918 53.050 -0.621 0.000 0.892 747 N CB 2.254 40.106 38.487 -1.059 0.000 1.653 747 N HN -0.025 nan 8.380 nan 0.000 0.480 748 P HA -0.073 nan 4.420 nan 0.000 0.231 748 P C -0.098 177.137 177.300 -0.109 0.000 1.158 748 P CA 1.085 64.038 63.100 -0.245 0.000 0.763 748 P CB 0.098 31.547 31.700 -0.418 0.000 0.805 749 H N -1.023 118.064 119.070 0.029 0.000 2.512 749 H HA 0.381 4.938 4.556 0.002 0.000 0.276 749 H C -0.165 175.172 175.328 0.015 0.000 1.126 749 H CA -0.273 55.815 56.048 0.066 0.000 1.060 749 H CB 0.755 30.542 29.762 0.043 0.000 1.646 749 H HN -0.060 nan 8.280 nan 0.000 0.571 750 V N 1.091 121.046 119.914 0.069 0.000 2.610 750 V HA 0.110 4.231 4.120 0.002 0.000 0.298 750 V C 0.437 176.549 176.094 0.031 0.000 1.067 750 V CA -0.967 61.369 62.300 0.060 0.000 0.894 750 V CB 1.646 33.490 31.823 0.036 0.000 1.015 750 V HN 0.295 nan 8.190 nan 0.000 0.432 751 C N 4.003 123.333 119.300 0.051 0.000 2.703 751 C HA 0.359 4.821 4.460 0.002 0.000 0.411 751 C C 0.831 175.843 174.990 0.037 0.000 1.290 751 C CA -0.092 58.943 59.018 0.029 0.000 2.054 751 C CB -0.282 27.475 27.740 0.029 0.000 2.732 751 C HN 0.896 nan 8.230 nan 0.000 0.650 752 R N 1.377 121.889 120.500 0.020 0.000 2.494 752 R HA 0.478 4.820 4.340 0.002 0.000 0.305 752 R C -0.784 175.522 176.300 0.010 0.000 0.959 752 R CA -0.828 55.288 56.100 0.026 0.000 0.864 752 R CB 0.839 31.151 30.300 0.019 0.000 1.159 752 R HN 0.686 nan 8.270 nan 0.000 0.446 753 L N 6.466 127.697 121.223 0.013 0.000 2.678 753 L HA 0.029 4.370 4.340 0.002 0.000 0.276 753 L C 0.448 177.280 176.870 -0.063 0.000 1.142 753 L CA 0.699 55.515 54.840 -0.040 0.000 0.961 753 L CB 0.135 42.171 42.059 -0.038 0.000 1.291 753 L HN 0.842 nan 8.230 nan 0.000 0.476 754 L N 4.487 125.645 121.223 -0.110 0.000 2.027 754 L HA 0.146 4.487 4.340 0.002 0.000 0.206 754 L C 1.328 178.057 176.870 -0.234 0.000 1.074 754 L CA 1.043 55.807 54.840 -0.127 0.000 0.745 754 L CB -0.714 41.240 42.059 -0.175 0.000 0.898 754 L HN 0.817 nan 8.230 nan 0.000 0.433 755 G N -1.416 107.155 108.800 -0.382 0.000 2.721 755 G HA2 0.618 4.579 3.960 0.002 0.000 0.296 755 G HA3 0.618 4.579 3.960 0.002 0.000 0.296 755 G C -1.871 172.809 174.900 -0.366 0.000 1.383 755 G CA -0.326 44.532 45.100 -0.402 0.000 0.788 755 G HN -0.051 nan 8.290 nan 0.000 0.500 756 I N -1.615 118.755 120.570 -0.334 0.000 2.918 756 I HA 0.606 4.778 4.170 0.002 0.000 0.301 756 I C -1.654 174.308 176.117 -0.259 0.000 1.312 756 I CA -0.892 60.232 61.300 -0.293 0.000 1.007 756 I CB 2.232 40.090 38.000 -0.238 0.000 1.281 756 I HN 0.736 nan 8.210 nan 0.000 0.440 757 C N 8.048 127.217 119.300 -0.218 0.000 2.801 757 C HA 0.503 4.965 4.460 0.002 0.000 0.296 757 C C -0.842 174.120 174.990 -0.047 0.000 1.054 757 C CA -0.575 58.383 59.018 -0.100 0.000 1.442 757 C CB -0.439 27.278 27.740 -0.038 0.000 1.860 757 C HN 0.646 nan 8.230 nan 0.000 0.459 758 L N 6.191 127.385 121.223 -0.049 0.000 2.281 758 L HA 0.521 4.863 4.340 0.002 0.000 0.285 758 L C 1.066 177.928 176.870 -0.015 0.000 1.074 758 L CA 0.544 55.358 54.840 -0.042 0.000 0.817 758 L CB 1.326 43.348 42.059 -0.062 0.000 1.168 758 L HN 0.940 nan 8.230 nan 0.000 0.434 759 T N -2.282 112.267 114.554 -0.009 0.000 2.605 759 T HA 0.100 4.452 4.350 0.002 0.000 0.216 759 T C 0.897 175.593 174.700 -0.007 0.000 0.812 759 T CA -0.168 61.931 62.100 -0.002 0.000 1.352 759 T CB 0.664 69.539 68.868 0.011 0.000 1.694 759 T HN 0.177 nan 8.240 nan 0.000 0.440 760 S N 1.623 117.323 115.700 -0.001 0.000 2.522 760 S HA 0.247 4.718 4.470 0.002 0.000 0.227 760 S C 0.782 175.382 174.600 -0.000 0.000 0.986 760 S CA 0.810 59.009 58.200 -0.002 0.000 0.929 760 S CB -0.514 62.687 63.200 0.002 0.000 0.769 760 S HN 1.042 nan 8.310 nan 0.000 0.529 761 T N -1.548 113.008 114.554 0.002 0.000 2.903 761 T HA 0.647 4.999 4.350 0.002 0.000 0.299 761 T C -0.760 173.935 174.700 -0.007 0.000 1.093 761 T CA -0.821 61.282 62.100 0.005 0.000 1.002 761 T CB 1.762 70.643 68.868 0.023 0.000 1.127 761 T HN -0.084 nan 8.240 nan 0.000 0.488 762 V N 1.523 121.423 119.914 -0.022 0.000 2.472 762 V HA 0.639 4.760 4.120 0.002 0.000 0.290 762 V C -1.060 175.006 176.094 -0.047 0.000 1.037 762 V CA -0.344 61.926 62.300 -0.051 0.000 0.908 762 V CB 1.329 33.104 31.823 -0.079 0.000 0.985 762 V HN 1.020 nan 8.190 nan 0.000 0.454 763 Q N 5.923 125.674 119.800 -0.082 0.000 2.337 763 Q HA 0.593 4.934 4.340 0.002 0.000 0.270 763 Q C -1.513 174.364 176.000 -0.205 0.000 1.043 763 Q CA -0.627 55.111 55.803 -0.108 0.000 0.794 763 Q CB 2.675 31.362 28.738 -0.084 0.000 1.281 763 Q HN 0.768 nan 8.270 nan 0.000 0.446 764 L N 3.288 124.402 121.223 -0.182 0.000 2.296 764 L HA 0.543 4.885 4.340 0.002 0.000 0.286 764 L C -0.567 176.150 176.870 -0.256 0.000 1.023 764 L CA -0.999 53.713 54.840 -0.214 0.000 0.812 764 L CB 1.028 42.999 42.059 -0.147 0.000 1.223 764 L HN 0.434 nan 8.230 nan 0.000 0.421 765 I N 2.799 123.157 120.570 -0.353 0.000 2.321 765 I HA 0.449 4.620 4.170 0.002 0.000 0.291 765 I C 0.475 176.423 176.117 -0.282 0.000 0.998 765 I CA -0.053 61.005 61.300 -0.402 0.000 1.227 765 I CB 1.276 38.848 38.000 -0.713 0.000 1.368 765 I HN 0.662 nan 8.210 nan 0.000 0.466 766 T N 2.432 116.880 114.554 -0.176 0.000 2.865 766 T HA 0.428 4.780 4.350 0.002 0.000 0.294 766 T C -0.447 174.223 174.700 -0.050 0.000 1.119 766 T CA -0.856 61.186 62.100 -0.096 0.000 1.007 766 T CB 2.323 71.153 68.868 -0.063 0.000 1.225 766 T HN 0.556 nan 8.240 nan 0.000 0.515 767 Q N 0.340 120.131 119.800 -0.016 0.000 2.340 767 Q HA 0.382 4.724 4.340 0.002 0.000 0.249 767 Q C -0.887 175.103 176.000 -0.016 0.000 0.957 767 Q CA -0.793 55.013 55.803 0.006 0.000 0.882 767 Q CB 0.755 29.500 28.738 0.011 0.000 1.235 767 Q HN 0.649 nan 8.270 nan 0.000 0.439 768 L N 4.251 125.466 121.223 -0.013 0.000 2.361 768 L HA 0.155 4.497 4.340 0.002 0.000 0.278 768 L C -0.803 176.018 176.870 -0.082 0.000 1.113 768 L CA 0.451 55.270 54.840 -0.035 0.000 0.849 768 L CB 0.720 42.766 42.059 -0.021 0.000 1.155 768 L HN 0.678 nan 8.230 nan 0.000 0.452 769 M N 8.448 127.996 119.600 -0.087 0.000 2.289 769 M HA 0.294 4.775 4.480 0.002 0.000 0.354 769 M C -1.372 174.830 176.300 -0.163 0.000 1.210 769 M CA -2.595 52.625 55.300 -0.133 0.000 1.174 769 M CB 0.401 32.952 32.600 -0.081 0.000 1.297 769 M HN 0.399 nan 8.290 nan 0.000 0.423 770 P HA -0.147 nan 4.420 nan 0.000 0.218 770 P C 0.649 177.849 177.300 -0.166 0.000 1.146 770 P CA 1.570 64.484 63.100 -0.309 0.000 0.813 770 P CB 0.002 31.398 31.700 -0.507 0.000 0.778 771 F N -0.023 119.939 119.950 0.019 0.000 2.692 771 F HA 0.396 4.927 4.527 0.007 0.000 0.303 771 F C 1.960 177.777 175.800 0.028 0.000 1.114 771 F CA -0.228 57.794 58.000 0.036 0.000 1.361 771 F CB -1.121 37.892 39.000 0.021 0.000 1.063 771 F HN 0.050 nan 8.300 nan 0.000 0.550 772 G N 0.310 109.189 108.800 0.131 0.000 2.598 772 G HA2 -0.318 3.644 3.960 0.002 0.000 0.269 772 G HA3 -0.318 3.644 3.960 0.002 0.000 0.269 772 G C 0.171 175.101 174.900 0.049 0.000 1.289 772 G CA -0.496 44.651 45.100 0.079 0.000 0.926 772 G HN 0.735 nan 8.290 nan 0.000 0.567 773 C N -1.413 117.908 119.300 0.035 0.000 2.362 773 C HA 0.772 5.233 4.460 0.002 0.000 0.363 773 C C 1.971 176.961 174.990 -0.001 0.000 1.220 773 C CA -0.067 58.951 59.018 -0.000 0.000 2.379 773 C CB 0.930 28.670 27.740 0.001 0.000 2.351 773 C HN 1.253 nan 8.230 nan 0.000 0.582 774 L N 1.320 122.498 121.223 -0.076 0.000 2.217 774 L HA 0.062 4.403 4.340 0.002 0.000 0.211 774 L C 2.018 178.883 176.870 -0.008 0.000 1.107 774 L CA 1.373 56.133 54.840 -0.134 0.000 0.783 774 L CB -1.077 40.776 42.059 -0.342 0.000 0.919 774 L HN 0.898 nan 8.230 nan 0.000 0.442 775 L N -0.381 120.854 121.223 0.020 0.000 2.017 775 L HA -0.206 4.135 4.340 0.002 0.000 0.208 775 L C 1.972 178.895 176.870 0.089 0.000 1.073 775 L CA 1.978 56.858 54.840 0.066 0.000 0.745 775 L CB -1.040 41.065 42.059 0.078 0.000 0.894 775 L HN 0.310 nan 8.230 nan 0.000 0.432 776 D N -1.708 118.743 120.400 0.086 0.000 2.263 776 D HA -0.230 4.411 4.640 0.002 0.000 0.208 776 D C 1.927 178.292 176.300 0.109 0.000 0.971 776 D CA 1.248 55.297 54.000 0.081 0.000 0.867 776 D CB -0.146 40.698 40.800 0.073 0.000 0.929 776 D HN 0.490 nan 8.370 nan 0.000 0.492 777 Y N 1.700 122.018 120.300 0.030 0.000 2.184 777 Y HA -0.182 4.369 4.550 0.002 0.000 0.290 777 Y C 2.322 178.341 175.900 0.198 0.000 1.129 777 Y CA 1.164 59.329 58.100 0.107 0.000 1.144 777 Y CB -0.227 38.261 38.460 0.047 0.000 0.995 777 Y HN -0.094 nan 8.280 nan 0.000 0.513 778 V N -0.885 119.180 119.914 0.251 0.000 2.759 778 V HA -0.145 3.976 4.120 0.002 0.000 0.256 778 V C 2.054 178.259 176.094 0.185 0.000 1.080 778 V CA 1.556 64.030 62.300 0.290 0.000 1.101 778 V CB -0.605 31.407 31.823 0.316 0.000 0.698 778 V HN 0.296 nan 8.190 nan 0.000 0.477 779 R N 0.893 121.443 120.500 0.083 0.000 2.073 779 R HA -0.024 4.317 4.340 0.002 0.000 0.229 779 R C 2.200 178.447 176.300 -0.087 0.000 1.120 779 R CA 1.471 57.586 56.100 0.025 0.000 0.967 779 R CB -0.414 29.899 30.300 0.022 0.000 0.862 779 R HN 0.671 nan 8.270 nan 0.000 0.436 780 E N 0.682 120.757 120.200 -0.208 0.000 2.485 780 E HA -0.089 4.262 4.350 0.002 0.000 0.194 780 E C -0.355 175.797 176.600 -0.748 0.000 1.098 780 E CA 0.288 56.426 56.400 -0.436 0.000 0.878 780 E CB 0.237 29.634 29.700 -0.506 0.000 0.939 780 E HN 0.363 nan 8.360 nan 0.000 0.503 781 H N -0.354 118.594 119.070 -0.203 0.000 3.186 781 H HA 0.125 4.682 4.556 0.001 0.000 0.219 781 H C 0.595 175.808 175.328 -0.192 0.000 1.393 781 H CA -0.484 55.428 56.048 -0.226 0.000 1.183 781 H CB 0.531 30.088 29.762 -0.343 0.000 2.346 781 H HN -0.009 nan 8.280 nan 0.000 0.535 782 K N 0.677 120.986 120.400 -0.153 0.000 2.144 782 K HA -0.149 4.173 4.320 0.002 0.000 0.209 782 K C 0.421 176.585 176.600 -0.728 0.000 1.047 782 K CA 1.347 57.412 56.287 -0.371 0.000 0.927 782 K CB 0.363 32.706 32.500 -0.262 0.000 0.716 782 K HN 0.344 nan 8.250 nan 0.000 0.454 783 D N -0.902 119.265 120.400 -0.389 0.000 2.527 783 D HA 0.189 4.831 4.640 0.002 0.000 0.242 783 D C -0.778 175.423 176.300 -0.165 0.000 1.285 783 D CA -0.066 53.727 54.000 -0.345 0.000 0.886 783 D CB -0.326 40.288 40.800 -0.310 0.000 1.402 783 D HN 0.059 nan 8.370 nan 0.000 0.528 784 N N 1.437 120.065 118.700 -0.120 0.000 1.863 784 N HA 0.168 4.909 4.740 0.002 0.000 0.226 784 N C -0.170 175.256 175.510 -0.140 0.000 1.421 784 N CA -0.141 52.844 53.050 -0.108 0.000 0.746 784 N CB 1.211 39.647 38.487 -0.084 0.000 1.059 784 N HN 0.234 nan 8.380 nan 0.000 0.518 785 I N 1.463 121.992 120.570 -0.068 0.000 2.331 785 I HA 0.462 4.633 4.170 0.002 0.000 0.292 785 I C 0.685 176.827 176.117 0.042 0.000 0.998 785 I CA -0.757 60.527 61.300 -0.027 0.000 1.267 785 I CB 1.333 39.465 38.000 0.221 0.000 1.386 785 I HN -0.082 nan 8.210 nan 0.000 0.476 786 G N 2.685 111.478 108.800 -0.011 0.000 2.521 786 G HA2 0.351 4.313 3.960 0.002 0.000 0.323 786 G HA3 0.351 4.313 3.960 0.002 0.000 0.323 786 G C 0.859 175.804 174.900 0.074 0.000 1.211 786 G CA -0.065 45.066 45.100 0.052 0.000 0.979 786 G HN 0.682 nan 8.290 nan 0.000 0.490 787 S N -0.344 115.400 115.700 0.073 0.000 2.369 787 S HA -0.330 4.141 4.470 0.002 0.000 0.225 787 S C 2.138 176.747 174.600 0.016 0.000 1.043 787 S CA 2.112 60.347 58.200 0.058 0.000 1.074 787 S CB -0.744 62.502 63.200 0.076 0.000 0.962 787 S HN 0.583 nan 8.310 nan 0.000 0.433 788 Q N 0.896 120.713 119.800 0.028 0.000 2.142 788 Q HA -0.220 4.122 4.340 0.002 0.000 0.213 788 Q C 1.777 177.655 176.000 -0.203 0.000 1.004 788 Q CA 2.384 58.163 55.803 -0.041 0.000 0.883 788 Q CB -1.002 27.738 28.738 0.004 0.000 0.939 788 Q HN 0.815 nan 8.270 nan 0.000 0.413 789 Y N -0.492 119.596 120.300 -0.355 0.000 2.092 789 Y HA -0.164 4.386 4.550 0.001 0.000 0.282 789 Y C 2.208 177.506 175.900 -1.003 0.000 1.126 789 Y CA 1.421 59.065 58.100 -0.760 0.000 1.111 789 Y CB -0.290 37.679 38.460 -0.818 0.000 0.987 789 Y HN 0.071 nan 8.280 nan 0.000 0.489 790 L N -0.506 120.420 121.223 -0.496 0.000 1.997 790 L HA -0.319 4.023 4.340 0.002 0.000 0.216 790 L C 2.304 179.104 176.870 -0.116 0.000 1.074 790 L CA 1.484 56.191 54.840 -0.220 0.000 0.763 790 L CB -0.841 41.193 42.059 -0.043 0.000 0.890 790 L HN 0.290 nan 8.230 nan 0.000 0.434 791 L N -0.592 120.579 121.223 -0.088 0.000 2.141 791 L HA -0.190 4.152 4.340 0.002 0.000 0.209 791 L C 2.333 179.158 176.870 -0.075 0.000 1.094 791 L CA 0.933 55.768 54.840 -0.008 0.000 0.763 791 L CB -0.548 41.552 42.059 0.068 0.000 0.908 791 L HN 0.289 nan 8.230 nan 0.000 0.437 792 N N -0.718 117.865 118.700 -0.194 0.000 2.025 792 N HA -0.222 4.519 4.740 0.002 0.000 0.194 792 N C 1.539 177.005 175.510 -0.072 0.000 1.044 792 N CA 1.377 54.305 53.050 -0.203 0.000 0.851 792 N CB -0.369 37.872 38.487 -0.410 0.000 1.036 792 N HN 0.295 nan 8.380 nan 0.000 0.422 793 W N 1.073 122.323 121.300 -0.084 0.000 2.331 793 W HA -0.123 4.538 4.660 0.002 0.000 0.291 793 W C 2.374 178.813 176.519 -0.133 0.000 1.214 793 W CA 0.109 57.399 57.345 -0.090 0.000 1.228 793 W CB -1.569 27.868 29.460 -0.039 0.000 1.135 793 W HN 0.144 nan 8.180 nan 0.000 0.537 794 C N -0.748 118.554 119.300 0.004 0.000 2.435 794 C HA -0.108 4.353 4.460 0.002 0.000 0.279 794 C C 2.783 177.692 174.990 -0.136 0.000 1.321 794 C CA 0.722 59.596 59.018 -0.241 0.000 1.752 794 C CB -1.333 25.900 27.740 -0.845 0.000 1.959 794 C HN 0.098 nan 8.230 nan 0.000 0.500 795 V N 0.545 120.412 119.914 -0.078 0.000 2.323 795 V HA -0.229 3.892 4.120 0.002 0.000 0.244 795 V C 2.479 178.539 176.094 -0.057 0.000 1.041 795 V CA 1.770 64.067 62.300 -0.006 0.000 1.025 795 V CB -0.847 30.984 31.823 0.014 0.000 0.656 795 V HN 0.585 nan 8.190 nan 0.000 0.451 796 Q N -0.296 119.424 119.800 -0.133 0.000 2.050 796 Q HA -0.166 4.176 4.340 0.002 0.000 0.202 796 Q C 2.301 178.120 176.000 -0.301 0.000 0.980 796 Q CA 1.931 57.480 55.803 -0.424 0.000 0.840 796 Q CB -0.273 28.169 28.738 -0.493 0.000 0.898 796 Q HN 0.570 nan 8.270 nan 0.000 0.424 797 I N 0.705 121.225 120.570 -0.083 0.000 2.208 797 I HA -0.288 3.884 4.170 0.002 0.000 0.245 797 I C 2.452 178.543 176.117 -0.044 0.000 1.097 797 I CA 0.930 62.243 61.300 0.021 0.000 1.363 797 I CB -0.486 37.633 38.000 0.199 0.000 1.051 797 I HN 0.173 nan 8.210 nan 0.000 0.413 798 A N 0.920 123.713 122.820 -0.045 0.000 1.908 798 A HA -0.237 4.085 4.320 0.002 0.000 0.218 798 A C 2.328 179.821 177.584 -0.151 0.000 1.181 798 A CA 1.725 53.642 52.037 -0.200 0.000 0.627 798 A CB -0.432 18.538 19.000 -0.051 0.000 0.818 798 A HN 0.337 nan 8.150 nan 0.000 0.445 799 K N -0.921 119.441 120.400 -0.063 0.000 1.985 799 K HA -0.082 4.239 4.320 0.002 0.000 0.210 799 K C 2.245 178.864 176.600 0.032 0.000 1.047 799 K CA 1.153 57.452 56.287 0.020 0.000 0.932 799 K CB -0.635 31.934 32.500 0.115 0.000 0.716 799 K HN 0.440 nan 8.250 nan 0.000 0.439 800 G N 1.613 110.443 108.800 0.051 0.000 2.513 800 G HA2 -0.287 3.674 3.960 0.002 0.000 0.219 800 G HA3 -0.287 3.674 3.960 0.002 0.000 0.219 800 G C 1.459 176.347 174.900 -0.020 0.000 1.160 800 G CA 1.085 46.231 45.100 0.077 0.000 0.767 800 G HN 0.076 nan 8.290 nan 0.000 0.571 801 M N 0.996 120.446 119.600 -0.250 0.000 2.080 801 M HA -0.076 4.406 4.480 0.002 0.000 0.260 801 M C 2.255 178.255 176.300 -0.500 0.000 1.068 801 M CA 0.930 55.878 55.300 -0.586 0.000 1.109 801 M CB -1.492 30.219 32.600 -1.483 0.000 1.342 801 M HN 0.330 nan 8.290 nan 0.000 0.405 802 N N 0.103 118.605 118.700 -0.330 0.000 2.069 802 N HA -0.237 4.505 4.740 0.002 0.000 0.191 802 N C 1.866 177.358 175.510 -0.029 0.000 1.031 802 N CA 1.538 54.551 53.050 -0.062 0.000 0.852 802 N CB -0.366 38.143 38.487 0.036 0.000 1.018 802 N HN 0.371 nan 8.380 nan 0.000 0.423 803 Y N 1.756 121.991 120.300 -0.108 0.000 2.069 803 Y HA -0.210 4.343 4.550 0.004 0.000 0.278 803 Y C 2.426 178.262 175.900 -0.107 0.000 1.175 803 Y CA 1.751 59.797 58.100 -0.090 0.000 1.134 803 Y CB -0.680 37.731 38.460 -0.082 0.000 0.965 803 Y HN 0.074 nan 8.280 nan 0.000 0.498 804 L N 0.028 121.126 121.223 -0.208 0.000 2.017 804 L HA -0.225 4.116 4.340 0.002 0.000 0.208 804 L C 2.617 179.382 176.870 -0.175 0.000 1.073 804 L CA 1.943 56.614 54.840 -0.281 0.000 0.745 804 L CB -0.748 41.246 42.059 -0.107 0.000 0.894 804 L HN 0.324 nan 8.230 nan 0.000 0.432 805 E N 0.461 120.572 120.200 -0.149 0.000 2.058 805 E HA -0.288 4.064 4.350 0.002 0.000 0.194 805 E C 1.668 178.075 176.600 -0.321 0.000 0.997 805 E CA 1.815 57.968 56.400 -0.412 0.000 0.801 805 E CB 0.056 29.500 29.700 -0.427 0.000 0.746 805 E HN 0.390 nan 8.360 nan 0.000 0.450 806 D N -0.135 120.127 120.400 -0.230 0.000 2.182 806 D HA -0.132 4.509 4.640 0.002 0.000 0.201 806 D C 1.348 177.537 176.300 -0.186 0.000 0.986 806 D CA 0.970 54.862 54.000 -0.179 0.000 0.847 806 D CB -0.043 40.673 40.800 -0.139 0.000 0.942 806 D HN 0.125 nan 8.370 nan 0.000 0.467 807 R N -0.016 120.320 120.500 -0.274 0.000 2.426 807 R HA 0.254 4.595 4.340 0.002 0.000 0.263 807 R C -0.219 176.030 176.300 -0.085 0.000 0.961 807 R CA -0.197 55.769 56.100 -0.223 0.000 1.086 807 R CB 0.293 30.364 30.300 -0.382 0.000 1.186 807 R HN 0.051 nan 8.270 nan 0.000 0.537 808 R N 0.694 121.187 120.500 -0.012 0.000 3.209 808 R HA -0.168 4.174 4.340 0.002 0.000 0.252 808 R C -0.977 175.445 176.300 0.203 0.000 0.958 808 R CA 0.460 56.657 56.100 0.161 0.000 0.651 808 R CB -1.903 28.460 30.300 0.106 0.000 1.142 808 R HN 0.189 nan 8.270 nan 0.000 0.441 809 L N -0.269 121.122 121.223 0.280 0.000 2.350 809 L HA 0.767 5.109 4.340 0.002 0.000 0.260 809 L C -0.099 176.977 176.870 0.343 0.000 1.015 809 L CA -1.422 53.575 54.840 0.262 0.000 0.821 809 L CB 2.497 44.654 42.059 0.163 0.000 1.370 809 L HN -0.146 nan 8.230 nan 0.000 0.416 810 V N 0.464 120.557 119.914 0.298 0.000 2.483 810 V HA 0.227 4.349 4.120 0.002 0.000 0.297 810 V C 0.526 176.806 176.094 0.309 0.000 1.027 810 V CA -0.567 61.888 62.300 0.259 0.000 0.855 810 V CB 1.387 33.271 31.823 0.101 0.000 0.995 810 V HN 0.770 nan 8.190 nan 0.000 0.424 811 H N 4.660 123.909 119.070 0.298 0.000 2.326 811 H HA 0.002 4.559 4.556 0.002 0.000 0.301 811 H C 1.655 177.041 175.328 0.097 0.000 1.081 811 H CA 2.164 58.364 56.048 0.253 0.000 1.334 811 H CB 0.392 30.316 29.762 0.270 0.000 1.385 811 H HN 0.748 nan 8.280 nan 0.000 0.504 812 R N -0.932 119.794 120.500 0.377 0.000 3.870 812 R HA -0.211 4.131 4.340 0.002 0.000 0.463 812 R C -0.337 176.163 176.300 0.333 0.000 0.790 812 R CA 1.525 57.807 56.100 0.305 0.000 1.576 812 R CB -1.514 28.711 30.300 -0.124 0.000 2.233 812 R HN 0.368 nan 8.270 nan 0.000 0.463 813 D N 0.314 120.967 120.400 0.423 0.000 2.849 813 D HA 0.218 4.860 4.640 0.002 0.000 0.314 813 D C -1.324 175.005 176.300 0.049 0.000 1.210 813 D CA -0.423 53.723 54.000 0.242 0.000 0.756 813 D CB 0.487 41.385 40.800 0.163 0.000 1.222 813 D HN 0.080 nan 8.370 nan 0.000 0.521 814 L N 1.579 122.769 121.223 -0.055 0.000 2.290 814 L HA 0.846 5.188 4.340 0.002 0.000 0.284 814 L C -0.799 176.072 176.870 0.002 0.000 1.078 814 L CA 0.032 54.755 54.840 -0.196 0.000 0.815 814 L CB 0.955 42.976 42.059 -0.063 0.000 1.162 814 L HN 0.261 nan 8.230 nan 0.000 0.435 815 A N 3.757 126.543 122.820 -0.056 0.000 2.608 815 A HA 0.670 4.992 4.320 0.002 0.000 0.292 815 A C 0.551 178.153 177.584 0.030 0.000 1.066 815 A CA -0.164 51.855 52.037 -0.030 0.000 0.676 815 A CB 0.516 19.170 19.000 -0.576 0.000 1.277 815 A HN 1.160 nan 8.150 nan 0.000 0.413 816 A N 0.985 123.901 122.820 0.161 0.000 1.958 816 A HA -0.236 4.086 4.320 0.002 0.000 0.221 816 A C 1.928 179.526 177.584 0.024 0.000 1.178 816 A CA 2.352 54.447 52.037 0.097 0.000 0.642 816 A CB -0.674 18.421 19.000 0.158 0.000 0.816 816 A HN 1.187 nan 8.150 nan 0.000 0.453 817 R N -1.110 119.388 120.500 -0.004 0.000 2.285 817 R HA 0.022 4.363 4.340 0.002 0.000 0.213 817 R C 0.118 176.396 176.300 -0.037 0.000 1.068 817 R CA 1.315 57.399 56.100 -0.028 0.000 1.004 817 R CB -0.358 29.903 30.300 -0.064 0.000 0.873 817 R HN 0.329 nan 8.270 nan 0.000 0.467 818 N N 0.928 119.602 118.700 -0.043 0.000 2.380 818 N HA 0.150 4.891 4.740 0.002 0.000 0.255 818 N C -1.348 174.160 175.510 -0.004 0.000 1.158 818 N CA 0.012 53.053 53.050 -0.016 0.000 0.878 818 N CB 1.614 40.092 38.487 -0.015 0.000 1.138 818 N HN -0.036 nan 8.380 nan 0.000 0.509 819 V N 1.836 121.735 119.914 -0.024 0.000 2.447 819 V HA 0.413 4.534 4.120 0.002 0.000 0.292 819 V C -0.059 175.995 176.094 -0.068 0.000 1.021 819 V CA -0.693 61.581 62.300 -0.044 0.000 0.850 819 V CB 2.015 33.794 31.823 -0.073 0.000 1.005 819 V HN 0.032 nan 8.190 nan 0.000 0.426 820 L N 4.587 125.777 121.223 -0.055 0.000 2.343 820 L HA 0.620 4.961 4.340 0.002 0.000 0.275 820 L C -0.232 176.581 176.870 -0.094 0.000 1.056 820 L CA -0.979 53.825 54.840 -0.061 0.000 0.804 820 L CB 1.889 43.925 42.059 -0.038 0.000 1.203 820 L HN 0.319 nan 8.230 nan 0.000 0.440 821 V N 2.430 122.296 119.914 -0.080 0.000 2.368 821 V HA 0.220 4.342 4.120 0.002 0.000 0.266 821 V C 1.065 177.177 176.094 0.029 0.000 1.045 821 V CA 0.032 62.286 62.300 -0.076 0.000 0.899 821 V CB 0.580 32.329 31.823 -0.123 0.000 1.006 821 V HN 0.978 nan 8.190 nan 0.000 0.470 822 K N 3.574 123.949 120.400 -0.042 0.000 2.098 822 K HA 0.207 4.529 4.320 0.002 0.000 0.203 822 K C 0.977 177.682 176.600 0.175 0.000 1.051 822 K CA 1.408 57.672 56.287 -0.039 0.000 0.957 822 K CB 0.044 32.392 32.500 -0.254 0.000 0.738 822 K HN 0.864 nan 8.250 nan 0.000 0.447 823 T N -4.951 109.703 114.554 0.167 0.000 2.885 823 T HA 0.420 4.772 4.350 0.002 0.000 0.322 823 T C -2.677 172.109 174.700 0.143 0.000 1.387 823 T CA -0.705 61.523 62.100 0.215 0.000 1.041 823 T CB 1.836 70.833 68.868 0.214 0.000 1.287 823 T HN -0.075 nan 8.240 nan 0.000 0.491 824 P HA -0.110 nan 4.420 nan 0.000 0.218 824 P C 0.490 178.075 177.300 0.475 0.000 1.147 824 P CA 1.327 64.557 63.100 0.217 0.000 0.827 824 P CB 0.016 31.872 31.700 0.261 0.000 0.778 825 Q N -1.800 118.183 119.800 0.304 0.000 2.354 825 Q HA 0.227 4.569 4.340 0.002 0.000 0.372 825 Q C -0.404 175.763 176.000 0.278 0.000 0.923 825 Q CA -0.113 55.806 55.803 0.194 0.000 1.123 825 Q CB -0.045 28.709 28.738 0.027 0.000 1.298 825 Q HN 0.391 nan 8.270 nan 0.000 0.419 826 H N -0.716 118.476 119.070 0.203 0.000 3.993 826 H HA 0.200 4.758 4.556 0.002 0.000 0.502 826 H C -1.688 173.726 175.328 0.142 0.000 1.827 826 H CA -0.740 55.419 56.048 0.186 0.000 1.653 826 H CB 0.675 30.529 29.762 0.153 0.000 2.833 826 H HN 0.160 nan 8.280 nan 0.000 0.386 827 V N 2.578 122.663 119.914 0.286 0.000 2.513 827 V HA 0.653 4.775 4.120 0.002 0.000 0.299 827 V C -0.569 175.599 176.094 0.123 0.000 1.035 827 V CA -0.776 61.544 62.300 0.033 0.000 0.889 827 V CB 1.681 33.418 31.823 -0.143 0.000 0.988 827 V HN 0.634 nan 8.190 nan 0.000 0.440 828 K N 4.746 125.162 120.400 0.027 0.000 2.259 828 K HA 0.717 5.039 4.320 0.002 0.000 0.252 828 K C -0.921 175.710 176.600 0.051 0.000 0.936 828 K CA -0.851 55.491 56.287 0.092 0.000 0.810 828 K CB 2.586 35.106 32.500 0.034 0.000 1.143 828 K HN 0.660 nan 8.250 nan 0.000 0.427 829 I N 2.318 122.941 120.570 0.088 0.000 2.517 829 I HA -0.004 4.167 4.170 0.002 0.000 0.285 829 I C 0.678 176.885 176.117 0.150 0.000 1.106 829 I CA 0.128 61.490 61.300 0.102 0.000 1.402 829 I CB 1.056 39.134 38.000 0.130 0.000 1.399 829 I HN 0.697 nan 8.210 nan 0.000 0.535 830 T N 3.526 118.164 114.554 0.140 0.000 2.897 830 T HA 0.153 4.505 4.350 0.002 0.000 0.278 830 T C 0.271 175.114 174.700 0.238 0.000 0.981 830 T CA -0.211 61.974 62.100 0.142 0.000 0.973 830 T CB 0.656 69.562 68.868 0.064 0.000 1.092 830 T HN 0.748 nan 8.240 nan 0.000 0.543 831 D N 0.246 120.725 120.400 0.132 0.000 2.870 831 D HA -0.169 4.472 4.640 0.002 0.000 0.228 831 D C -0.482 175.755 176.300 -0.106 0.000 1.147 831 D CA 0.565 54.599 54.000 0.056 0.000 0.757 831 D CB -1.528 39.319 40.800 0.078 0.000 1.091 831 D HN 0.459 nan 8.370 nan 0.000 0.429 832 F N 0.359 120.172 119.950 -0.229 0.000 2.518 832 F HA 0.389 4.917 4.527 0.001 0.000 0.359 832 F C 1.736 177.350 175.800 -0.310 0.000 1.118 832 F CA 1.489 59.191 58.000 -0.496 0.000 1.287 832 F CB 0.834 39.706 39.000 -0.213 0.000 1.132 832 F HN 0.155 nan 8.300 nan 0.000 0.587 833 G N 4.824 112.750 108.800 -1.457 0.000 2.454 833 G HA2 -0.311 3.650 3.960 0.002 0.000 0.225 833 G HA3 -0.311 3.650 3.960 0.002 0.000 0.225 833 G C 0.976 175.549 174.900 -0.546 0.000 1.138 833 G CA 0.152 44.647 45.100 -1.008 0.000 0.667 833 G HN 0.633 nan 8.290 nan 0.000 0.512 834 L N 1.314 122.297 121.223 -0.400 0.000 1.997 834 L HA -0.136 4.206 4.340 0.002 0.000 0.216 834 L C 3.499 180.186 176.870 -0.305 0.000 1.074 834 L CA 3.397 58.065 54.840 -0.288 0.000 0.763 834 L CB -1.811 40.130 42.059 -0.195 0.000 0.890 834 L HN 0.710 nan 8.230 nan 0.000 0.434 835 A N -0.317 122.326 122.820 -0.295 0.000 1.873 835 A HA -0.289 4.033 4.320 0.002 0.000 0.218 835 A C 2.473 179.859 177.584 -0.330 0.000 1.193 835 A CA 2.250 54.116 52.037 -0.286 0.000 0.629 835 A CB -0.601 18.261 19.000 -0.231 0.000 0.826 835 A HN 0.424 nan 8.150 nan 0.000 0.447 836 K N -0.463 119.720 120.400 -0.363 0.000 2.001 836 K HA -0.163 4.159 4.320 0.002 0.000 0.214 836 K C 2.066 178.491 176.600 -0.292 0.000 1.050 836 K CA 1.743 57.829 56.287 -0.334 0.000 0.934 836 K CB -0.424 31.869 32.500 -0.345 0.000 0.718 836 K HN 0.470 nan 8.250 nan 0.000 0.443 837 L N 1.270 122.314 121.223 -0.298 0.000 1.990 837 L HA -0.203 4.139 4.340 0.002 0.000 0.213 837 L C 2.079 178.782 176.870 -0.278 0.000 1.072 837 L CA 1.394 56.075 54.840 -0.264 0.000 0.755 837 L CB -0.220 41.687 42.059 -0.253 0.000 0.889 837 L HN 0.314 nan 8.230 nan 0.000 0.432 838 L N 0.022 121.055 121.223 -0.316 0.000 2.700 838 L HA -0.020 4.322 4.340 0.002 0.000 0.240 838 L C 1.287 177.984 176.870 -0.287 0.000 1.162 838 L CA 0.622 55.244 54.840 -0.363 0.000 0.874 838 L CB -0.886 40.830 42.059 -0.572 0.000 1.001 838 L HN 0.618 nan 8.230 nan 0.000 0.447 839 G N -0.984 107.657 108.800 -0.266 0.000 2.132 839 G HA2 -0.314 3.647 3.960 0.002 0.000 0.228 839 G HA3 -0.314 3.647 3.960 0.002 0.000 0.228 839 G C 1.045 175.890 174.900 -0.091 0.000 1.000 839 G CA 0.357 45.334 45.100 -0.205 0.000 0.693 839 G HN 0.425 nan 8.290 nan 0.000 0.515 840 A N -0.103 122.614 122.820 -0.171 0.000 1.917 840 A HA -0.054 4.267 4.320 0.002 0.000 0.219 840 A C 2.175 179.692 177.584 -0.112 0.000 1.182 840 A CA 2.238 54.167 52.037 -0.181 0.000 0.633 840 A CB -0.243 18.474 19.000 -0.472 0.000 0.819 840 A HN 0.499 nan 8.150 nan 0.000 0.448 841 E N -0.095 120.016 120.200 -0.149 0.000 2.158 841 E HA 0.004 4.356 4.350 0.002 0.000 0.191 841 E C 1.183 177.778 176.600 -0.009 0.000 0.982 841 E CA 0.890 57.255 56.400 -0.060 0.000 0.823 841 E CB -0.749 28.897 29.700 -0.089 0.000 0.766 841 E HN 0.757 nan 8.360 nan 0.000 0.468 842 E N 2.090 122.275 120.200 -0.025 0.000 2.175 842 E HA 0.130 4.481 4.350 0.002 0.000 0.247 842 E C 1.181 177.806 176.600 0.041 0.000 1.259 842 E CA 0.758 57.158 56.400 0.000 0.000 0.969 842 E CB -0.998 28.691 29.700 -0.020 0.000 1.051 842 E HN 0.331 nan 8.360 nan 0.000 0.448 843 K N 1.181 121.594 120.400 0.022 0.000 2.009 843 K HA -0.117 4.204 4.320 0.002 0.000 0.210 843 K C 2.473 179.035 176.600 -0.063 0.000 1.049 843 K CA 2.290 58.586 56.287 0.015 0.000 0.929 843 K CB -1.404 31.108 32.500 0.020 0.000 0.714 843 K HN 0.981 nan 8.250 nan 0.000 0.440 844 E N -0.374 119.780 120.200 -0.076 0.000 2.130 844 E HA -0.126 4.226 4.350 0.002 0.000 0.196 844 E C 1.130 177.529 176.600 -0.336 0.000 0.998 844 E CA 1.077 57.373 56.400 -0.175 0.000 0.806 844 E CB -0.879 28.779 29.700 -0.070 0.000 0.738 844 E HN 0.736 nan 8.360 nan 0.000 0.459 845 Y N 2.531 122.678 120.300 -0.255 0.000 2.713 845 Y HA 0.182 4.733 4.550 0.003 0.000 0.341 845 Y C 0.513 176.298 175.900 -0.192 0.000 1.167 845 Y CA -0.634 57.347 58.100 -0.197 0.000 1.503 845 Y CB -0.347 38.054 38.460 -0.099 0.000 1.199 845 Y HN 0.298 nan 8.280 nan 0.000 0.525 852 V N 0.780 120.792 119.914 0.164 0.000 2.808 852 V HA 0.662 4.783 4.120 0.002 0.000 0.308 852 V C -2.468 173.716 176.094 0.150 0.000 1.099 852 V CA -1.700 60.700 62.300 0.167 0.000 0.920 852 V CB 1.504 33.416 31.823 0.148 0.000 1.014 852 V HN 0.760 nan 8.190 nan 0.000 0.425 853 P HA 0.177 nan 4.420 nan 0.000 0.235 853 P C 1.160 178.638 177.300 0.296 0.000 1.720 853 P CA -0.089 63.129 63.100 0.197 0.000 1.003 853 P CB 0.209 31.957 31.700 0.079 0.000 1.968 854 I N 1.383 122.079 120.570 0.210 0.000 2.145 854 I HA -0.245 3.927 4.170 0.002 0.000 0.244 854 I C 1.814 178.005 176.117 0.124 0.000 1.075 854 I CA 1.668 63.036 61.300 0.113 0.000 1.332 854 I CB -0.984 37.038 38.000 0.036 0.000 1.033 854 I HN 0.252 nan 8.210 nan 0.000 0.410 855 K N -1.000 119.542 120.400 0.236 0.000 2.643 855 K HA -0.136 4.185 4.320 0.002 0.000 0.193 855 K C 1.205 177.848 176.600 0.071 0.000 1.027 855 K CA 0.448 56.785 56.287 0.084 0.000 1.033 855 K CB -0.023 32.486 32.500 0.016 0.000 0.827 855 K HN 0.504 nan 8.250 nan 0.000 0.500 856 W N -0.130 121.254 121.300 0.141 0.000 2.324 856 W HA 0.252 4.914 4.660 0.003 0.000 0.316 856 W C -0.098 176.517 176.519 0.160 0.000 0.927 856 W CA -0.453 57.028 57.345 0.227 0.000 1.438 856 W CB 0.461 30.046 29.460 0.210 0.000 1.085 856 W HN -0.030 nan 8.180 nan 0.000 0.532 857 M N 0.872 120.562 119.600 0.149 0.000 2.277 857 M HA 0.445 4.926 4.480 0.002 0.000 0.350 857 M C 0.628 176.479 176.300 -0.749 0.000 1.180 857 M CA -0.213 54.999 55.300 -0.147 0.000 1.103 857 M CB 1.308 33.837 32.600 -0.117 0.000 1.577 857 M HN -0.238 nan 8.290 nan 0.000 0.459 858 A N 2.108 124.443 122.820 -0.809 0.000 2.462 858 A HA 0.156 4.477 4.320 0.002 0.000 0.243 858 A C 0.901 177.928 177.584 -0.929 0.000 1.076 858 A CA -0.506 50.778 52.037 -1.254 0.000 0.773 858 A CB 0.185 18.936 19.000 -0.416 0.000 1.010 858 A HN 0.979 nan 8.150 nan 0.000 0.493 859 L N 1.621 122.225 121.223 -1.031 0.000 2.089 859 L HA -0.225 4.117 4.340 0.002 0.000 0.213 859 L C 2.557 179.186 176.870 -0.403 0.000 1.079 859 L CA 2.804 57.310 54.840 -0.557 0.000 0.758 859 L CB -0.583 41.261 42.059 -0.360 0.000 0.891 859 L HN 0.888 nan 8.230 nan 0.000 0.433 860 E N -1.663 118.340 120.200 -0.327 0.000 2.268 860 E HA -0.148 4.203 4.350 0.002 0.000 0.195 860 E C 1.804 178.238 176.600 -0.276 0.000 0.995 860 E CA 1.329 57.593 56.400 -0.227 0.000 0.836 860 E CB -0.473 29.173 29.700 -0.090 0.000 0.763 860 E HN 0.577 nan 8.360 nan 0.000 0.491 861 S N 1.350 116.818 115.700 -0.387 0.000 2.348 861 S HA 0.054 4.525 4.470 0.002 0.000 0.219 861 S C 2.182 176.587 174.600 -0.326 0.000 1.033 861 S CA 0.706 58.608 58.200 -0.497 0.000 0.974 861 S CB -0.232 62.587 63.200 -0.635 0.000 0.868 861 S HN 0.196 nan 8.310 nan 0.000 0.459 862 I N 1.632 122.018 120.570 -0.308 0.000 2.226 862 I HA -0.177 3.995 4.170 0.002 0.000 0.245 862 I C 1.991 177.981 176.117 -0.212 0.000 1.100 862 I CA 1.239 62.405 61.300 -0.223 0.000 1.374 862 I CB -0.371 37.482 38.000 -0.245 0.000 1.057 862 I HN 0.216 nan 8.210 nan 0.000 0.413 863 L N -0.704 120.327 121.223 -0.320 0.000 2.162 863 L HA -0.067 4.275 4.340 0.002 0.000 0.205 863 L C 1.776 178.425 176.870 -0.369 0.000 1.086 863 L CA 0.892 55.480 54.840 -0.421 0.000 0.778 863 L CB -0.363 41.278 42.059 -0.698 0.000 0.928 863 L HN 0.360 nan 8.230 nan 0.000 0.446 864 H N -1.007 118.018 119.070 -0.075 0.000 2.923 864 H HA 0.272 4.829 4.556 0.002 0.000 0.268 864 H C 0.033 175.342 175.328 -0.030 0.000 1.148 864 H CA -0.357 55.665 56.048 -0.043 0.000 1.146 864 H CB 0.690 30.427 29.762 -0.041 0.000 1.607 864 H HN 0.005 nan 8.280 nan 0.000 0.566 865 R N 0.486 120.996 120.500 0.017 0.000 3.422 865 R HA -0.133 4.209 4.340 0.002 0.000 0.267 865 R C -0.454 175.887 176.300 0.067 0.000 1.074 865 R CA 0.244 56.377 56.100 0.055 0.000 0.718 865 R CB -2.998 27.401 30.300 0.165 0.000 1.157 865 R HN 0.417 nan 8.270 nan 0.000 0.440 866 I N 0.720 121.228 120.570 -0.103 0.000 2.353 866 I HA 0.290 4.461 4.170 0.002 0.000 0.293 866 I C 0.065 176.040 176.117 -0.236 0.000 0.992 866 I CA -0.588 60.690 61.300 -0.037 0.000 1.268 866 I CB 0.877 38.878 38.000 0.001 0.000 1.387 866 I HN -0.080 nan 8.210 nan 0.000 0.478 867 Y N 3.695 124.007 120.300 0.019 0.000 2.373 867 Y HA 0.552 5.104 4.550 0.003 0.000 0.336 867 Y C 0.337 176.234 175.900 -0.005 0.000 0.979 867 Y CA -0.660 57.453 58.100 0.022 0.000 1.080 867 Y CB 2.236 40.709 38.460 0.021 0.000 1.190 867 Y HN 0.626 nan 8.280 nan 0.000 0.446 868 T N -2.970 111.662 114.554 0.130 0.000 2.754 868 T HA 0.275 4.626 4.350 0.002 0.000 0.296 868 T C 0.394 175.130 174.700 0.059 0.000 1.205 868 T CA -0.722 61.377 62.100 -0.001 0.000 1.009 868 T CB 1.143 70.024 68.868 0.020 0.000 1.368 868 T HN 0.630 nan 8.240 nan 0.000 0.509 869 H N 0.285 119.477 119.070 0.203 0.000 2.387 869 H HA -0.022 4.535 4.556 0.002 0.000 0.299 869 H C 1.875 177.339 175.328 0.227 0.000 1.099 869 H CA 1.623 57.829 56.048 0.263 0.000 1.315 869 H CB -0.025 29.873 29.762 0.226 0.000 1.380 869 H HN 0.481 nan 8.280 nan 0.000 0.513 870 Q N 0.655 120.599 119.800 0.241 0.000 2.488 870 Q HA -0.026 4.315 4.340 0.002 0.000 0.211 870 Q C 2.052 178.172 176.000 0.201 0.000 0.967 870 Q CA 0.812 56.708 55.803 0.154 0.000 0.926 870 Q CB -0.016 28.790 28.738 0.114 0.000 0.992 870 Q HN 0.549 nan 8.270 nan 0.000 0.506 871 S N -1.239 114.592 115.700 0.218 0.000 2.503 871 S HA 0.033 4.504 4.470 0.002 0.000 0.215 871 S C 1.173 175.974 174.600 0.336 0.000 1.003 871 S CA 0.048 58.376 58.200 0.214 0.000 0.910 871 S CB 0.298 63.542 63.200 0.074 0.000 0.790 871 S HN 0.006 nan 8.310 nan 0.000 0.514 872 D N 1.838 122.477 120.400 0.398 0.000 2.194 872 D HA 0.092 4.734 4.640 0.002 0.000 0.204 872 D C 1.971 178.639 176.300 0.614 0.000 0.964 872 D CA 0.478 54.789 54.000 0.518 0.000 0.846 872 D CB -0.177 40.977 40.800 0.590 0.000 0.962 872 D HN 0.252 nan 8.370 nan 0.000 0.490 873 V N 0.837 121.002 119.914 0.420 0.000 2.392 873 V HA -0.206 3.915 4.120 0.002 0.000 0.249 873 V C 2.163 178.505 176.094 0.413 0.000 1.059 873 V CA 1.234 63.653 62.300 0.198 0.000 1.051 873 V CB -0.381 31.342 31.823 -0.168 0.000 0.658 873 V HN 0.409 nan 8.190 nan 0.000 0.455 874 W N 1.091 122.556 121.300 0.275 0.000 2.354 874 W HA -0.198 4.463 4.660 0.002 0.000 0.315 874 W C 2.595 179.395 176.519 0.469 0.000 1.206 874 W CA 2.143 59.717 57.345 0.382 0.000 1.290 874 W CB -0.693 28.953 29.460 0.310 0.000 1.152 874 W HN 0.327 nan 8.180 nan 0.000 0.489 875 S N -0.016 116.160 115.700 0.793 0.000 2.370 875 S HA -0.287 4.185 4.470 0.002 0.000 0.226 875 S C 1.520 176.487 174.600 0.612 0.000 1.033 875 S CA 1.774 60.394 58.200 0.700 0.000 1.011 875 S CB -1.158 62.371 63.200 0.548 0.000 0.852 875 S HN 0.424 nan 8.310 nan 0.000 0.457 876 Y N 2.442 123.015 120.300 0.455 0.000 2.165 876 Y HA -0.112 4.439 4.550 0.002 0.000 0.286 876 Y C 2.385 178.468 175.900 0.306 0.000 1.155 876 Y CA 1.321 59.644 58.100 0.372 0.000 1.164 876 Y CB -1.010 37.735 38.460 0.475 0.000 0.978 876 Y HN 0.204 nan 8.280 nan 0.000 0.513 877 G N -0.610 108.341 108.800 0.251 0.000 2.418 877 G HA2 -0.230 3.731 3.960 0.002 0.000 0.217 877 G HA3 -0.230 3.731 3.960 0.002 0.000 0.217 877 G C 1.689 176.835 174.900 0.411 0.000 1.158 877 G CA 1.342 46.461 45.100 0.030 0.000 0.771 877 G HN 0.366 nan 8.290 nan 0.000 0.545 878 V N 1.064 121.359 119.914 0.636 0.000 2.490 878 V HA -0.159 3.963 4.120 0.002 0.000 0.250 878 V C 3.101 179.439 176.094 0.407 0.000 1.061 878 V CA 2.214 64.788 62.300 0.456 0.000 1.064 878 V CB -0.749 31.176 31.823 0.169 0.000 0.670 878 V HN 0.382 nan 8.190 nan 0.000 0.461 879 T N -0.024 114.737 114.554 0.346 0.000 2.777 879 T HA -0.126 4.225 4.350 0.002 0.000 0.266 879 T C 1.956 176.707 174.700 0.085 0.000 1.040 879 T CA 1.521 63.771 62.100 0.250 0.000 1.141 879 T CB -0.140 68.823 68.868 0.158 0.000 0.868 879 T HN 0.324 nan 8.240 nan 0.000 0.444 880 V N -0.035 119.836 119.914 -0.071 0.000 2.427 880 V HA -0.136 3.985 4.120 0.002 0.000 0.248 880 V C 2.012 178.142 176.094 0.061 0.000 1.051 880 V CA 1.248 63.476 62.300 -0.119 0.000 1.048 880 V CB -0.720 30.964 31.823 -0.232 0.000 0.666 880 V HN 0.597 nan 8.190 nan 0.000 0.456 881 W N 1.361 122.695 121.300 0.056 0.000 2.335 881 W HA -0.192 4.470 4.660 0.003 0.000 0.311 881 W C 2.429 178.964 176.519 0.028 0.000 1.213 881 W CA 2.162 59.567 57.345 0.100 0.000 1.274 881 W CB -0.161 29.406 29.460 0.178 0.000 1.148 881 W HN 0.270 nan 8.180 nan 0.000 0.498 882 E N -0.106 120.177 120.200 0.139 0.000 2.085 882 E HA -0.266 4.085 4.350 0.002 0.000 0.194 882 E C 2.215 178.724 176.600 -0.152 0.000 0.994 882 E CA 1.848 58.237 56.400 -0.019 0.000 0.801 882 E CB -0.706 29.128 29.700 0.224 0.000 0.743 882 E HN 0.363 nan 8.360 nan 0.000 0.453 883 L N 0.227 121.399 121.223 -0.084 0.000 2.093 883 L HA -0.154 4.188 4.340 0.002 0.000 0.208 883 L C 2.438 179.123 176.870 -0.309 0.000 1.085 883 L CA 0.625 55.408 54.840 -0.094 0.000 0.755 883 L CB -0.263 41.814 42.059 0.030 0.000 0.904 883 L HN 0.222 nan 8.230 nan 0.000 0.435 884 M N -0.565 118.830 119.600 -0.342 0.000 2.557 884 M HA -0.052 4.429 4.480 0.002 0.000 0.259 884 M C 1.784 177.694 176.300 -0.650 0.000 1.086 884 M CA 1.259 56.287 55.300 -0.455 0.000 1.096 884 M CB -1.169 31.289 32.600 -0.237 0.000 1.424 884 M HN 0.353 nan 8.290 nan 0.000 0.488 885 T N -4.449 109.712 114.554 -0.656 0.000 3.174 885 T HA 0.224 4.576 4.350 0.002 0.000 0.269 885 T C 0.319 174.895 174.700 -0.206 0.000 1.017 885 T CA -0.509 61.288 62.100 -0.505 0.000 0.899 885 T CB -0.641 67.740 68.868 -0.813 0.000 1.077 885 T HN 0.181 nan 8.240 nan 0.000 0.552 886 F N 1.489 121.375 119.950 -0.107 0.000 3.100 886 F HA -0.110 4.418 4.527 0.002 0.000 0.283 886 F C 1.494 177.275 175.800 -0.031 0.000 0.900 886 F CA 1.053 59.037 58.000 -0.027 0.000 1.010 886 F CB -2.079 36.909 39.000 -0.019 0.000 1.029 886 F HN 0.686 nan 8.300 nan 0.000 0.637 887 G N -1.591 107.226 108.800 0.028 0.000 2.192 887 G HA2 -0.137 3.825 3.960 0.002 0.000 0.193 887 G HA3 -0.137 3.825 3.960 0.002 0.000 0.193 887 G C 0.304 175.227 174.900 0.039 0.000 0.999 887 G CA -0.165 44.969 45.100 0.057 0.000 0.659 887 G HN 0.563 nan 8.290 nan 0.000 0.503 888 S N 0.607 116.266 115.700 -0.067 0.000 2.569 888 S HA 0.371 4.842 4.470 0.002 0.000 0.274 888 S C 0.690 175.383 174.600 0.155 0.000 1.353 888 S CA 0.259 58.445 58.200 -0.023 0.000 1.023 888 S CB 0.658 63.740 63.200 -0.196 0.000 0.876 888 S HN 0.460 nan 8.310 nan 0.000 0.540 889 K N 3.075 123.614 120.400 0.233 0.000 2.205 889 K HA 0.300 4.622 4.320 0.002 0.000 0.279 889 K C -2.401 174.368 176.600 0.281 0.000 1.027 889 K CA -1.672 54.775 56.287 0.266 0.000 0.932 889 K CB 0.416 33.031 32.500 0.192 0.000 1.032 889 K HN 0.366 nan 8.250 nan 0.000 0.466 890 P HA 0.002 nan 4.420 nan 0.000 0.276 890 P C -1.093 176.018 177.300 -0.316 0.000 1.253 890 P CA -0.051 62.732 63.100 -0.528 0.000 0.766 890 P CB 0.146 31.337 31.700 -0.848 0.000 0.845 891 Y N -0.295 119.798 120.300 -0.345 0.000 3.234 891 Y HA -0.241 4.310 4.550 0.002 0.000 0.207 891 Y C 0.635 176.480 175.900 -0.091 0.000 1.316 891 Y CA 0.194 58.163 58.100 -0.218 0.000 1.309 891 Y CB -2.810 35.506 38.460 -0.240 0.000 1.408 891 Y HN 0.380 nan 8.280 nan 0.000 0.544 892 D N 1.012 121.450 120.400 0.063 0.000 2.412 892 D HA 0.361 5.002 4.640 0.002 0.000 0.257 892 D C 1.244 177.586 176.300 0.069 0.000 1.217 892 D CA 2.116 56.166 54.000 0.084 0.000 0.897 892 D CB 0.523 41.380 40.800 0.096 0.000 1.132 892 D HN 0.712 nan 8.370 nan 0.000 0.493 893 G N 3.384 112.221 108.800 0.063 0.000 2.253 893 G HA2 -0.197 3.765 3.960 0.002 0.000 0.209 893 G HA3 -0.197 3.765 3.960 0.002 0.000 0.209 893 G C 0.446 175.366 174.900 0.033 0.000 0.997 893 G CA -0.137 44.989 45.100 0.044 0.000 0.640 893 G HN 0.524 nan 8.290 nan 0.000 0.496 894 I N 2.933 123.525 120.570 0.037 0.000 2.321 894 I HA 0.345 4.517 4.170 0.002 0.000 0.291 894 I C -1.825 174.286 176.117 -0.010 0.000 0.998 894 I CA -2.283 59.020 61.300 0.005 0.000 1.227 894 I CB 1.676 39.670 38.000 -0.010 0.000 1.368 894 I HN -0.115 nan 8.210 nan 0.000 0.466 895 P HA -0.052 nan 4.420 nan 0.000 0.271 895 P C 0.265 177.539 177.300 -0.043 0.000 1.233 895 P CA 0.084 63.173 63.100 -0.019 0.000 0.795 895 P CB 0.707 32.394 31.700 -0.023 0.000 0.936 896 A N 0.879 123.681 122.820 -0.030 0.000 1.935 896 A HA -0.085 4.237 4.320 0.002 0.000 0.214 896 A C 2.014 179.557 177.584 -0.069 0.000 1.178 896 A CA 1.527 53.537 52.037 -0.046 0.000 0.640 896 A CB -1.568 17.430 19.000 -0.003 0.000 0.825 896 A HN 0.576 nan 8.150 nan 0.000 0.447 897 S N -0.560 115.108 115.700 -0.052 0.000 2.537 897 S HA -0.107 4.365 4.470 0.002 0.000 0.240 897 S C 1.387 175.943 174.600 -0.072 0.000 0.981 897 S CA 1.376 59.542 58.200 -0.057 0.000 0.948 897 S CB -0.127 63.047 63.200 -0.042 0.000 0.759 897 S HN 0.678 nan 8.310 nan 0.000 0.531 898 E N -0.070 120.080 120.200 -0.085 0.000 2.447 898 E HA 0.182 4.533 4.350 0.002 0.000 0.204 898 E C 1.350 177.866 176.600 -0.140 0.000 0.977 898 E CA -0.061 56.283 56.400 -0.094 0.000 0.950 898 E CB 0.154 29.808 29.700 -0.075 0.000 0.975 898 E HN 0.397 nan 8.360 nan 0.000 0.496 899 I N 1.803 122.257 120.570 -0.193 0.000 2.423 899 I HA -0.244 3.928 4.170 0.002 0.000 0.254 899 I C 2.527 178.498 176.117 -0.243 0.000 1.151 899 I CA 1.315 62.434 61.300 -0.302 0.000 1.421 899 I CB -1.287 36.476 38.000 -0.394 0.000 1.079 899 I HN 0.157 nan 8.210 nan 0.000 0.431 900 S N 0.136 115.727 115.700 -0.182 0.000 2.368 900 S HA -0.145 4.327 4.470 0.002 0.000 0.225 900 S C 2.169 176.695 174.600 -0.123 0.000 1.030 900 S CA 1.467 59.571 58.200 -0.159 0.000 0.999 900 S CB -0.506 62.612 63.200 -0.135 0.000 0.844 900 S HN 0.373 nan 8.310 nan 0.000 0.459 901 S N 3.120 118.756 115.700 -0.106 0.000 2.361 901 S HA 0.007 4.478 4.470 0.002 0.000 0.214 901 S C 1.977 176.534 174.600 -0.071 0.000 1.034 901 S CA 1.424 59.578 58.200 -0.077 0.000 1.025 901 S CB -0.862 62.298 63.200 -0.065 0.000 0.996 901 S HN 0.797 nan 8.310 nan 0.000 0.422 902 I N -0.276 120.242 120.570 -0.086 0.000 2.908 902 I HA -0.122 4.049 4.170 0.002 0.000 0.271 902 I C 1.651 177.737 176.117 -0.052 0.000 1.275 902 I CA 1.054 62.313 61.300 -0.068 0.000 1.446 902 I CB -0.212 37.738 38.000 -0.083 0.000 1.092 902 I HN 0.125 nan 8.210 nan 0.000 0.482 903 L N 0.970 122.155 121.223 -0.064 0.000 2.168 903 L HA 0.069 4.410 4.340 0.002 0.000 0.203 903 L C 2.469 179.358 176.870 0.031 0.000 1.078 903 L CA 1.564 56.405 54.840 0.001 0.000 0.780 903 L CB -0.691 41.357 42.059 -0.018 0.000 0.939 903 L HN 0.233 nan 8.230 nan 0.000 0.451 904 E N -0.403 119.795 120.200 -0.004 0.000 2.158 904 E HA -0.145 4.206 4.350 0.002 0.000 0.191 904 E C 2.039 178.646 176.600 0.013 0.000 0.982 904 E CA 1.057 57.461 56.400 0.007 0.000 0.823 904 E CB -0.035 29.657 29.700 -0.013 0.000 0.766 904 E HN 0.429 nan 8.360 nan 0.000 0.468 905 K N 0.520 120.921 120.400 0.002 0.000 2.574 905 K HA 0.026 4.348 4.320 0.002 0.000 0.193 905 K C 1.399 178.011 176.600 0.020 0.000 1.035 905 K CA 0.986 57.276 56.287 0.006 0.000 0.982 905 K CB -0.906 31.591 32.500 -0.004 0.000 0.795 905 K HN 0.345 nan 8.250 nan 0.000 0.491 906 G N 0.116 108.935 108.800 0.033 0.000 2.141 906 G HA2 -0.179 3.783 3.960 0.002 0.000 0.242 906 G HA3 -0.179 3.783 3.960 0.002 0.000 0.242 906 G C -0.168 174.764 174.900 0.054 0.000 0.982 906 G CA 0.167 45.297 45.100 0.050 0.000 0.662 906 G HN 0.535 nan 8.290 nan 0.000 0.527 907 E N 0.235 120.460 120.200 0.041 0.000 2.319 907 E HA 0.703 5.055 4.350 0.002 0.000 0.268 907 E C 0.686 177.318 176.600 0.052 0.000 1.050 907 E CA -0.164 56.262 56.400 0.042 0.000 0.878 907 E CB 1.140 30.856 29.700 0.026 0.000 1.066 907 E HN 0.358 nan 8.360 nan 0.000 0.406 908 R N 0.632 121.154 120.500 0.038 0.000 2.752 908 R HA 0.394 4.736 4.340 0.002 0.000 0.271 908 R C -0.411 175.773 176.300 -0.193 0.000 1.026 908 R CA -0.944 55.124 56.100 -0.053 0.000 0.901 908 R CB 0.684 31.030 30.300 0.076 0.000 1.243 908 R HN 0.402 nan 8.270 nan 0.000 0.463 909 L N 4.124 124.966 121.223 -0.635 0.000 2.540 909 L HA 0.119 4.460 4.340 0.002 0.000 0.276 909 L C -1.507 175.281 176.870 -0.137 0.000 1.212 909 L CA -1.094 53.234 54.840 -0.854 0.000 0.893 909 L CB -0.012 40.950 42.059 -1.829 0.000 1.138 909 L HN 0.221 nan 8.230 nan 0.000 0.491 910 P HA -0.081 nan 4.420 nan 0.000 0.269 910 P C -0.815 176.550 177.300 0.109 0.000 1.215 910 P CA -0.380 62.756 63.100 0.059 0.000 0.780 910 P CB 0.618 32.356 31.700 0.063 0.000 0.898 911 Q N 2.917 122.508 119.800 -0.348 0.000 2.247 911 Q HA 0.085 4.427 4.340 0.002 0.000 0.288 911 Q C -1.959 174.008 176.000 -0.055 0.000 1.079 911 Q CA -1.300 54.192 55.803 -0.519 0.000 0.932 911 Q CB -0.259 28.061 28.738 -0.697 0.000 1.133 911 Q HN 0.303 nan 8.270 nan 0.000 0.377 912 P HA 0.033 nan 4.420 nan 0.000 0.268 912 P C -2.256 175.045 177.300 0.002 0.000 1.205 912 P CA -0.993 62.109 63.100 0.004 0.000 0.771 912 P CB 0.552 32.207 31.700 -0.075 0.000 0.858 913 P HA -0.189 nan 4.420 nan 0.000 0.216 913 P C 1.281 178.606 177.300 0.042 0.000 1.157 913 P CA 1.373 64.489 63.100 0.026 0.000 0.880 913 P CB -0.436 31.290 31.700 0.043 0.000 0.791 914 I N -4.440 116.168 120.570 0.064 0.000 3.334 914 I HA 0.022 4.194 4.170 0.002 0.000 0.282 914 I C 0.115 176.272 176.117 0.065 0.000 1.313 914 I CA 0.270 61.618 61.300 0.080 0.000 1.396 914 I CB -0.899 37.183 38.000 0.136 0.000 1.054 914 I HN -0.173 nan 8.210 nan 0.000 0.495 915 C N 2.489 121.824 119.300 0.059 0.000 2.463 915 C HA 0.464 4.926 4.460 0.002 0.000 0.380 915 C C 1.183 176.227 174.990 0.090 0.000 1.264 915 C CA -0.297 58.775 59.018 0.091 0.000 2.161 915 C CB 0.859 28.677 27.740 0.130 0.000 2.515 915 C HN 0.575 nan 8.230 nan 0.000 0.565 916 T N 0.441 115.062 114.554 0.112 0.000 2.909 916 T HA 0.299 4.651 4.350 0.002 0.000 0.286 916 T C 1.020 175.796 174.700 0.127 0.000 1.002 916 T CA -0.570 61.587 62.100 0.095 0.000 1.074 916 T CB 0.755 69.676 68.868 0.088 0.000 0.984 916 T HN 0.438 nan 8.240 nan 0.000 0.495 917 I N 1.667 122.300 120.570 0.105 0.000 2.315 917 I HA -0.178 3.994 4.170 0.002 0.000 0.251 917 I C 1.343 177.535 176.117 0.126 0.000 1.125 917 I CA 1.552 62.936 61.300 0.140 0.000 1.392 917 I CB -0.723 37.333 38.000 0.094 0.000 1.065 917 I HN 0.766 nan 8.210 nan 0.000 0.424 918 D N -0.519 119.943 120.400 0.103 0.000 2.104 918 D HA -0.180 4.461 4.640 0.002 0.000 0.194 918 D C 2.271 178.594 176.300 0.038 0.000 0.994 918 D CA 1.521 55.572 54.000 0.085 0.000 0.830 918 D CB -0.585 40.321 40.800 0.176 0.000 0.959 918 D HN 0.278 nan 8.370 nan 0.000 0.452 919 V N -0.152 119.813 119.914 0.085 0.000 2.591 919 V HA -0.179 3.943 4.120 0.002 0.000 0.249 919 V C 1.891 178.009 176.094 0.040 0.000 1.053 919 V CA 0.877 63.196 62.300 0.031 0.000 1.068 919 V CB -0.493 31.401 31.823 0.119 0.000 0.689 919 V HN 0.191 nan 8.190 nan 0.000 0.462 920 Y N 0.052 120.352 120.300 -0.000 0.000 2.242 920 Y HA -0.205 4.346 4.550 0.002 0.000 0.291 920 Y C 2.434 178.287 175.900 -0.078 0.000 1.137 920 Y CA 1.536 59.632 58.100 -0.006 0.000 1.181 920 Y CB -0.120 38.362 38.460 0.037 0.000 0.989 920 Y HN 0.125 nan 8.280 nan 0.000 0.527 921 M N -0.094 119.380 119.600 -0.211 0.000 2.213 921 M HA -0.201 4.281 4.480 0.002 0.000 0.263 921 M C 2.248 178.319 176.300 -0.382 0.000 1.062 921 M CA 1.359 56.476 55.300 -0.306 0.000 1.105 921 M CB -1.250 31.275 32.600 -0.125 0.000 1.385 921 M HN 0.374 nan 8.290 nan 0.000 0.417 922 I N -0.124 120.257 120.570 -0.316 0.000 2.208 922 I HA -0.362 3.810 4.170 0.002 0.000 0.245 922 I C 2.446 178.307 176.117 -0.426 0.000 1.097 922 I CA 1.309 62.423 61.300 -0.309 0.000 1.363 922 I CB -0.285 37.535 38.000 -0.300 0.000 1.051 922 I HN 0.287 nan 8.210 nan 0.000 0.413 923 M N -0.349 118.910 119.600 -0.569 0.000 2.067 923 M HA -0.216 4.265 4.480 0.002 0.000 0.260 923 M C 2.488 177.842 176.300 -1.577 0.000 1.069 923 M CA 1.679 56.381 55.300 -0.996 0.000 1.117 923 M CB -0.547 31.538 32.600 -0.859 0.000 1.334 923 M HN 0.049 nan 8.290 nan 0.000 0.407 924 R N 1.065 120.817 120.500 -1.247 0.000 2.105 924 R HA -0.138 4.203 4.340 0.002 0.000 0.239 924 R C 1.853 177.817 176.300 -0.559 0.000 1.135 924 R CA 1.766 57.388 56.100 -0.798 0.000 0.967 924 R CB -0.386 29.596 30.300 -0.531 0.000 0.861 924 R HN 0.232 nan 8.270 nan 0.000 0.442 925 K N -0.976 119.126 120.400 -0.497 0.000 2.283 925 K HA -0.068 4.253 4.320 0.002 0.000 0.202 925 K C 1.456 177.850 176.600 -0.342 0.000 1.048 925 K CA 1.271 57.366 56.287 -0.320 0.000 0.948 925 K CB -0.053 32.298 32.500 -0.248 0.000 0.742 925 K HN 0.271 nan 8.250 nan 0.000 0.458 926 C N -0.020 118.939 119.300 -0.568 0.000 2.500 926 C HA 0.015 4.476 4.460 0.002 0.000 0.273 926 C C 0.646 175.332 174.990 -0.506 0.000 1.428 926 C CA -0.295 58.426 59.018 -0.494 0.000 1.766 926 C CB -0.702 26.693 27.740 -0.575 0.000 1.817 926 C HN 0.547 nan 8.230 nan 0.000 0.543 927 W N 0.557 121.502 121.300 -0.592 0.000 2.817 927 W HA 0.476 5.137 4.660 0.002 0.000 0.433 927 W C 0.078 176.315 176.519 -0.469 0.000 0.838 927 W CA -1.169 55.492 57.345 -1.139 0.000 2.356 927 W CB -1.243 27.491 29.460 -1.210 0.000 1.216 927 W HN 0.265 nan 8.180 nan 0.000 0.793 928 M N 0.528 120.140 119.600 0.021 0.000 2.291 928 M HA 0.151 4.632 4.480 0.002 0.000 0.324 928 M C 1.483 177.953 176.300 0.284 0.000 1.148 928 M CA -0.312 55.062 55.300 0.123 0.000 1.104 928 M CB 1.572 34.204 32.600 0.054 0.000 1.483 928 M HN -0.238 nan 8.290 nan 0.000 0.467 929 I N -0.064 120.635 120.570 0.216 0.000 2.233 929 I HA -0.125 4.047 4.170 0.002 0.000 0.243 929 I C 1.024 177.232 176.117 0.151 0.000 1.093 929 I CA 1.192 62.613 61.300 0.201 0.000 1.380 929 I CB -0.800 37.276 38.000 0.128 0.000 1.067 929 I HN 0.676 nan 8.210 nan 0.000 0.413 930 D N 2.113 122.581 120.400 0.112 0.000 2.367 930 D HA 0.148 4.790 4.640 0.002 0.000 0.255 930 D C 1.287 177.644 176.300 0.095 0.000 1.300 930 D CA 0.270 54.321 54.000 0.085 0.000 0.959 930 D CB 1.294 42.129 40.800 0.058 0.000 1.064 930 D HN 0.164 nan 8.370 nan 0.000 0.509 931 A N 4.437 127.320 122.820 0.104 0.000 1.903 931 A HA -0.230 4.092 4.320 0.002 0.000 0.219 931 A C 1.683 179.314 177.584 0.078 0.000 1.191 931 A CA 1.394 53.497 52.037 0.110 0.000 0.638 931 A CB -0.111 18.946 19.000 0.096 0.000 0.823 931 A HN 0.558 nan 8.150 nan 0.000 0.451 932 D N -0.822 119.614 120.400 0.059 0.000 2.378 932 D HA 0.004 4.646 4.640 0.002 0.000 0.227 932 D C 1.567 177.881 176.300 0.025 0.000 1.012 932 D CA 1.074 55.099 54.000 0.042 0.000 0.905 932 D CB 0.147 40.970 40.800 0.039 0.000 0.895 932 D HN 0.451 nan 8.370 nan 0.000 0.532 933 S N -0.418 115.299 115.700 0.027 0.000 2.540 933 S HA 0.099 4.570 4.470 0.002 0.000 0.218 933 S C 0.766 175.360 174.600 -0.010 0.000 0.977 933 S CA -0.448 57.758 58.200 0.009 0.000 0.918 933 S CB 0.396 63.606 63.200 0.018 0.000 0.806 933 S HN 0.052 nan 8.310 nan 0.000 0.496 934 R N 1.631 122.127 120.500 -0.007 0.000 2.528 934 R HA 0.429 4.771 4.340 0.002 0.000 0.271 934 R C -2.632 173.619 176.300 -0.082 0.000 1.056 934 R CA -1.985 54.089 56.100 -0.043 0.000 1.117 934 R CB -0.039 30.256 30.300 -0.008 0.000 1.085 934 R HN 0.201 nan 8.270 nan 0.000 0.530 935 P HA -0.040 nan 4.420 nan 0.000 0.270 935 P C -0.822 176.360 177.300 -0.197 0.000 1.227 935 P CA 0.234 63.252 63.100 -0.136 0.000 0.788 935 P CB 0.570 32.189 31.700 -0.136 0.000 0.926 936 K N 0.815 121.107 120.400 -0.180 0.000 2.208 936 K HA 0.309 4.630 4.320 0.002 0.000 0.247 936 K C 1.111 177.566 176.600 -0.241 0.000 0.953 936 K CA -0.633 55.520 56.287 -0.224 0.000 0.837 936 K CB 0.423 32.867 32.500 -0.092 0.000 1.131 936 K HN 0.341 nan 8.250 nan 0.000 0.431 937 F N 1.459 121.372 119.950 -0.061 0.000 2.126 937 F HA -0.235 4.295 4.527 0.004 0.000 0.299 937 F C 2.502 178.261 175.800 -0.069 0.000 1.096 937 F CA 1.418 59.350 58.000 -0.114 0.000 1.255 937 F CB -0.129 38.793 39.000 -0.131 0.000 0.997 937 F HN 0.560 nan 8.300 nan 0.000 0.479 938 R N 1.256 121.823 120.500 0.112 0.000 2.127 938 R HA -0.192 4.150 4.340 0.002 0.000 0.238 938 R C 1.380 177.702 176.300 0.035 0.000 1.134 938 R CA 2.085 58.223 56.100 0.063 0.000 0.975 938 R CB -0.953 29.368 30.300 0.036 0.000 0.865 938 R HN 0.376 nan 8.270 nan 0.000 0.447 939 E N 0.930 121.135 120.200 0.008 0.000 2.230 939 E HA -0.013 4.339 4.350 0.002 0.000 0.192 939 E C 2.136 178.738 176.600 0.004 0.000 0.987 939 E CA 0.598 56.991 56.400 -0.012 0.000 0.841 939 E CB -0.013 29.662 29.700 -0.042 0.000 0.783 939 E HN 0.338 nan 8.360 nan 0.000 0.481 940 L N 0.804 122.054 121.223 0.045 0.000 2.131 940 L HA -0.070 4.271 4.340 0.002 0.000 0.206 940 L C 2.339 179.355 176.870 0.243 0.000 1.087 940 L CA 0.740 55.678 54.840 0.163 0.000 0.767 940 L CB -0.213 41.965 42.059 0.198 0.000 0.917 940 L HN 0.120 nan 8.230 nan 0.000 0.441 941 I N -0.228 120.433 120.570 0.152 0.000 2.567 941 I HA -0.286 3.885 4.170 0.002 0.000 0.257 941 I C 2.148 178.327 176.117 0.102 0.000 1.184 941 I CA 1.419 62.798 61.300 0.131 0.000 1.451 941 I CB -0.156 37.893 38.000 0.082 0.000 1.089 941 I HN 0.242 nan 8.210 nan 0.000 0.441 942 I N 0.665 121.271 120.570 0.060 0.000 2.494 942 I HA -0.101 4.071 4.170 0.002 0.000 0.250 942 I C 3.065 179.164 176.117 -0.030 0.000 1.112 942 I CA 1.095 62.403 61.300 0.014 0.000 1.438 942 I CB -0.612 37.385 38.000 -0.006 0.000 1.111 942 I HN 0.181 nan 8.210 nan 0.000 0.431 943 E N 0.980 121.135 120.200 -0.076 0.000 2.150 943 E HA -0.197 4.155 4.350 0.002 0.000 0.193 943 E C 1.793 178.201 176.600 -0.320 0.000 0.985 943 E CA 1.181 57.447 56.400 -0.225 0.000 0.814 943 E CB -0.866 28.649 29.700 -0.309 0.000 0.752 943 E HN 0.435 nan 8.360 nan 0.000 0.466 944 F N 0.863 120.764 119.950 -0.081 0.000 2.270 944 F HA 0.046 4.575 4.527 0.004 0.000 0.295 944 F C 2.821 178.565 175.800 -0.095 0.000 1.087 944 F CA 1.337 59.286 58.000 -0.085 0.000 1.365 944 F CB 0.015 39.016 39.000 0.001 0.000 1.056 944 F HN 0.116 nan 8.300 nan 0.000 0.506 945 S N -0.175 115.588 115.700 0.105 0.000 2.383 945 S HA -0.212 4.259 4.470 0.002 0.000 0.227 945 S C 2.047 176.639 174.600 -0.014 0.000 1.026 945 S CA 1.193 59.417 58.200 0.041 0.000 0.981 945 S CB -0.272 62.948 63.200 0.034 0.000 0.818 945 S HN 0.293 nan 8.310 nan 0.000 0.472 946 K N 0.991 121.354 120.400 -0.061 0.000 2.057 946 K HA -0.029 4.292 4.320 0.002 0.000 0.207 946 K C 2.076 178.597 176.600 -0.131 0.000 1.049 946 K CA 1.274 57.510 56.287 -0.085 0.000 0.931 946 K CB -0.169 32.261 32.500 -0.117 0.000 0.714 946 K HN 0.326 nan 8.250 nan 0.000 0.440 947 M N -0.014 119.409 119.600 -0.296 0.000 2.200 947 M HA -0.037 4.445 4.480 0.002 0.000 0.265 947 M C 2.238 178.516 176.300 -0.038 0.000 1.066 947 M CA 1.315 56.336 55.300 -0.464 0.000 1.127 947 M CB -0.170 31.974 32.600 -0.759 0.000 1.379 947 M HN 0.196 nan 8.290 nan 0.000 0.420 948 A N 0.613 123.426 122.820 -0.011 0.000 2.186 948 A HA -0.139 4.182 4.320 0.002 0.000 0.219 948 A C 2.113 179.714 177.584 0.028 0.000 1.159 948 A CA 1.380 53.430 52.037 0.022 0.000 0.680 948 A CB -0.655 18.349 19.000 0.007 0.000 0.787 948 A HN 0.473 nan 8.150 nan 0.000 0.467 949 R N -1.135 119.391 120.500 0.042 0.000 2.127 949 R HA 0.025 4.367 4.340 0.002 0.000 0.217 949 R C 0.141 176.488 176.300 0.078 0.000 1.074 949 R CA 1.058 57.187 56.100 0.047 0.000 0.991 949 R CB 0.234 30.558 30.300 0.041 0.000 0.895 949 R HN 0.344 nan 8.270 nan 0.000 0.450 950 D N 0.052 120.541 120.400 0.148 0.000 2.656 950 D HA 0.112 4.754 4.640 0.002 0.000 0.303 950 D C -1.926 174.507 176.300 0.222 0.000 1.199 950 D CA -1.913 52.178 54.000 0.151 0.000 0.797 950 D CB 1.050 41.935 40.800 0.142 0.000 1.170 950 D HN -0.083 nan 8.370 nan 0.000 0.509 951 P HA -0.210 nan 4.420 nan 0.000 0.215 951 P C 1.254 178.633 177.300 0.132 0.000 1.157 951 P CA 1.071 64.276 63.100 0.176 0.000 0.874 951 P CB 0.403 32.158 31.700 0.092 0.000 0.790 952 Q N -0.811 119.028 119.800 0.064 0.000 2.449 952 Q HA -0.153 4.189 4.340 0.002 0.000 0.214 952 Q C 2.375 178.357 176.000 -0.030 0.000 0.986 952 Q CA 0.861 56.677 55.803 0.023 0.000 0.893 952 Q CB -0.373 28.370 28.738 0.009 0.000 0.940 952 Q HN 0.317 nan 8.270 nan 0.000 0.477 953 R N -0.813 119.631 120.500 -0.094 0.000 2.237 953 R HA -0.020 4.322 4.340 0.002 0.000 0.195 953 R C 0.751 176.788 176.300 -0.440 0.000 0.956 953 R CA 0.458 56.374 56.100 -0.306 0.000 1.029 953 R CB 0.405 30.415 30.300 -0.484 0.000 0.972 953 R HN 0.254 nan 8.270 nan 0.000 0.493 954 Y N -0.302 120.006 120.300 0.014 0.000 2.507 954 Y HA 0.330 4.882 4.550 0.002 0.000 0.263 954 Y C 0.325 176.244 175.900 0.032 0.000 1.093 954 Y CA -0.094 58.017 58.100 0.017 0.000 1.285 954 Y CB 0.886 39.353 38.460 0.013 0.000 1.115 954 Y HN -0.132 nan 8.280 nan 0.000 0.533 955 L N 0.536 121.850 121.223 0.151 0.000 2.386 955 L HA 0.578 4.919 4.340 0.002 0.000 0.271 955 L C -1.255 175.658 176.870 0.072 0.000 0.993 955 L CA -1.033 53.873 54.840 0.111 0.000 0.819 955 L CB 2.688 44.817 42.059 0.115 0.000 1.294 955 L HN -0.369 nan 8.230 nan 0.000 0.414 956 V N 4.614 124.567 119.914 0.065 0.000 2.325 956 V HA 0.489 4.611 4.120 0.002 0.000 0.280 956 V C 0.077 176.210 176.094 0.065 0.000 1.016 956 V CA -0.121 62.208 62.300 0.049 0.000 0.818 956 V CB 1.250 33.091 31.823 0.030 0.000 1.019 956 V HN 0.525 nan 8.190 nan 0.000 0.434 957 I N 2.445 123.054 120.570 0.066 0.000 3.436 957 I HA 0.564 4.736 4.170 0.002 0.000 0.300 957 I C 0.948 177.082 176.117 0.029 0.000 1.131 957 I CA -1.100 60.242 61.300 0.070 0.000 1.001 957 I CB 1.379 39.444 38.000 0.109 0.000 1.305 957 I HN 0.444 nan 8.210 nan 0.000 0.494 958 Q N 1.618 121.422 119.800 0.007 0.000 2.962 958 Q HA 0.521 4.862 4.340 0.002 0.000 0.251 958 Q C 0.175 176.169 176.000 -0.009 0.000 1.380 958 Q CA 0.369 56.166 55.803 -0.010 0.000 0.926 958 Q CB -0.886 27.833 28.738 -0.032 0.000 1.704 958 Q HN 1.076 nan 8.270 nan 0.000 0.563 986 V N 2.383 122.295 119.914 -0.004 0.000 2.277 986 V HA 0.312 4.433 4.120 0.002 0.000 0.269 986 V C 1.276 177.367 176.094 -0.005 0.000 1.036 986 V CA -0.395 61.906 62.300 0.001 0.000 0.821 986 V CB 1.307 33.136 31.823 0.009 0.000 1.052 986 V HN 0.353 nan 8.190 nan 0.000 0.462 987 V N 2.422 122.327 119.914 -0.014 0.000 2.403 987 V HA 0.114 4.236 4.120 0.002 0.000 0.239 987 V C 0.874 176.963 176.094 -0.008 0.000 1.041 987 V CA 1.472 63.761 62.300 -0.018 0.000 1.051 987 V CB -0.225 31.575 31.823 -0.039 0.000 0.704 987 V HN 1.114 nan 8.190 nan 0.000 0.472 988 D N 0.000 120.399 120.400 -0.002 0.000 6.856 988 D HA 0.000 4.641 4.640 0.002 0.000 0.175 988 D CA 0.000 54.005 54.000 0.009 0.000 0.868 988 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 988 D HN 0.000 nan 8.370 nan 0.000 0.683