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 2rfe_1_C DATA FIRST_RESID 678 DATA SEQUENCE ALLRILKETE FKKIKVLGSG AFGTVYKGLW IPXXXXXXIP VAIKELRXXX DATA SEQUENCE SPKANKEILD EAYVMASVDN PHVCRLLGIC LTSTVQLITQ LMPFGCLLDY DATA SEQUENCE VREHKDNIGS QYLLNWCVQI AEGMNYLEDR RLVHRDLAAR NVLVKTPQHV DATA SEQUENCE KITDFGLAKL LGXXXXXXXX XXXKVPIKWM ALESILHRIY THQSDVWSYG DATA SEQUENCE VTVWELMTFG SKPYDGIPAS EISSILEKGE RLPQPPICTI DVYMIMVKCW DATA SEQUENCE MIDADSRPKF RELIIEFSKM ARDPQRYLVI QG 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 678 A HA 0.000 nan 4.320 nan 0.000 0.244 678 A C 0.000 177.586 177.584 0.003 0.000 1.274 678 A CA 0.000 52.045 52.037 0.013 0.000 0.836 678 A CB 0.000 19.010 19.000 0.017 0.000 0.831 679 L N -0.103 121.121 121.223 0.001 0.000 2.409 679 L HA 0.876 5.215 4.340 -0.001 0.000 0.255 679 L C -0.986 175.888 176.870 0.007 0.000 1.027 679 L CA -0.680 54.145 54.840 -0.025 0.000 0.834 679 L CB 1.772 43.802 42.059 -0.048 0.000 1.426 679 L HN 1.058 nan 8.230 nan 0.000 0.411 680 L N 2.075 123.302 121.223 0.006 0.000 2.475 680 L HA 0.524 4.864 4.340 -0.001 0.000 0.253 680 L C -0.579 176.334 176.870 0.071 0.000 1.198 680 L CA 0.303 55.190 54.840 0.078 0.000 0.814 680 L CB 0.246 42.441 42.059 0.227 0.000 1.134 680 L HN 0.570 nan 8.230 nan 0.000 0.478 681 R N 3.898 124.445 120.500 0.079 0.000 2.625 681 R HA 0.338 4.678 4.340 -0.001 0.000 0.286 681 R C -1.243 175.130 176.300 0.122 0.000 1.406 681 R CA -0.712 55.462 56.100 0.123 0.000 1.052 681 R CB 0.766 31.179 30.300 0.188 0.000 1.203 681 R HN 0.484 nan 8.270 nan 0.000 0.502 682 I N 4.267 124.917 120.570 0.134 0.000 2.598 682 I HA 0.103 4.272 4.170 -0.001 0.000 0.284 682 I C 0.646 176.880 176.117 0.196 0.000 1.140 682 I CA 0.033 61.411 61.300 0.131 0.000 1.420 682 I CB -0.110 37.962 38.000 0.120 0.000 1.387 682 I HN 0.330 nan 8.210 nan 0.000 0.553 683 L N 5.962 127.317 121.223 0.220 0.000 2.276 683 L HA 0.335 4.675 4.340 -0.001 0.000 0.286 683 L C 0.813 177.935 176.870 0.420 0.000 1.024 683 L CA -0.853 54.227 54.840 0.399 0.000 0.826 683 L CB 0.907 43.236 42.059 0.451 0.000 1.211 683 L HN 0.763 nan 8.230 nan 0.000 0.422 684 K N 1.944 122.514 120.400 0.283 0.000 2.451 684 K HA -0.014 4.305 4.320 -0.001 0.000 0.280 684 K C 0.809 177.438 176.600 0.048 0.000 1.020 684 K CA 0.021 56.394 56.287 0.145 0.000 1.008 684 K CB 0.104 32.653 32.500 0.081 0.000 0.917 684 K HN 0.793 nan 8.250 nan 0.000 0.478 685 E N 0.837 121.005 120.200 -0.052 0.000 2.526 685 E HA -0.101 4.248 4.350 -0.001 0.000 0.205 685 E C 0.080 176.411 176.600 -0.449 0.000 1.104 685 E CA 1.294 57.491 56.400 -0.338 0.000 0.899 685 E CB -0.112 29.507 29.700 -0.136 0.000 0.838 685 E HN 0.705 nan 8.360 nan 0.000 0.564 686 T N -0.781 113.606 114.554 -0.277 0.000 3.231 686 T HA 0.146 4.496 4.350 -0.001 0.000 0.292 686 T C 0.515 175.140 174.700 -0.126 0.000 1.001 686 T CA -0.382 61.603 62.100 -0.193 0.000 0.920 686 T CB 0.364 69.174 68.868 -0.095 0.000 1.140 686 T HN 0.140 nan 8.240 nan 0.000 0.525 687 E N 0.720 120.855 120.200 -0.108 0.000 2.389 687 E HA 0.205 4.555 4.350 -0.001 0.000 0.199 687 E C -0.159 176.628 176.600 0.311 0.000 0.978 687 E CA 0.289 56.763 56.400 0.124 0.000 0.912 687 E CB 0.582 30.484 29.700 0.336 0.000 0.907 687 E HN 0.562 nan 8.360 nan 0.000 0.494 688 F N -0.727 119.362 119.950 0.231 0.000 2.611 688 F HA 0.759 5.285 4.527 -0.001 0.000 0.324 688 F C -0.277 175.610 175.800 0.144 0.000 1.061 688 F CA -1.504 56.646 58.000 0.251 0.000 0.954 688 F CB 0.754 39.910 39.000 0.260 0.000 1.301 688 F HN -0.427 nan 8.300 nan 0.000 0.482 689 K N 1.333 121.925 120.400 0.318 0.000 2.507 689 K HA 0.420 4.739 4.320 -0.001 0.000 0.253 689 K C -0.809 175.929 176.600 0.230 0.000 0.969 689 K CA -1.042 55.355 56.287 0.185 0.000 0.908 689 K CB 0.621 33.192 32.500 0.119 0.000 1.127 689 K HN 0.712 nan 8.250 nan 0.000 0.437 690 K N 3.884 124.428 120.400 0.242 0.000 2.095 690 K HA 0.199 4.518 4.320 -0.001 0.000 0.258 690 K C 0.349 177.016 176.600 0.113 0.000 1.120 690 K CA -0.031 56.424 56.287 0.281 0.000 1.026 690 K CB -0.338 32.397 32.500 0.392 0.000 1.256 690 K HN 0.642 nan 8.250 nan 0.000 0.360 691 I N 1.040 121.670 120.570 0.100 0.000 2.402 691 I HA -0.171 3.998 4.170 -0.001 0.000 0.221 691 I C 0.997 177.089 176.117 -0.040 0.000 1.059 691 I CA 0.817 62.135 61.300 0.029 0.000 1.371 691 I CB -0.106 37.923 38.000 0.048 0.000 1.182 691 I HN 0.305 nan 8.210 nan 0.000 0.403 692 K N 1.046 121.434 120.400 -0.021 0.000 2.106 692 K HA 0.361 4.680 4.320 -0.001 0.000 0.246 692 K C -0.966 175.588 176.600 -0.076 0.000 0.987 692 K CA -0.563 55.688 56.287 -0.059 0.000 0.904 692 K CB 1.531 34.020 32.500 -0.018 0.000 1.071 692 K HN 0.142 nan 8.250 nan 0.000 0.453 693 V N 3.401 123.251 119.914 -0.108 0.000 2.294 693 V HA 0.325 4.444 4.120 -0.001 0.000 0.272 693 V C 0.852 176.976 176.094 0.051 0.000 1.027 693 V CA -0.461 61.815 62.300 -0.039 0.000 0.823 693 V CB 0.432 32.167 31.823 -0.147 0.000 1.030 693 V HN 0.771 nan 8.190 nan 0.000 0.457 694 L N 3.856 125.142 121.223 0.105 0.000 2.027 694 L HA 0.418 4.758 4.340 -0.001 0.000 0.206 694 L C 1.331 178.236 176.870 0.059 0.000 1.074 694 L CA 1.640 56.519 54.840 0.065 0.000 0.745 694 L CB -0.320 41.775 42.059 0.060 0.000 0.898 694 L HN 0.895 nan 8.230 nan 0.000 0.433 695 G N -1.430 107.420 108.800 0.083 0.000 2.579 695 G HA2 0.411 4.371 3.960 -0.001 0.000 0.292 695 G HA3 0.411 4.371 3.960 -0.001 0.000 0.292 695 G C -1.365 173.579 174.900 0.075 0.000 1.484 695 G CA -0.099 45.039 45.100 0.062 0.000 0.813 695 G HN -0.037 nan 8.290 nan 0.000 0.515 696 S N 0.219 115.954 115.700 0.058 0.000 2.389 696 S HA 0.674 5.144 4.470 -0.001 0.000 0.201 696 S C 0.740 175.355 174.600 0.025 0.000 1.422 696 S CA 0.084 58.314 58.200 0.050 0.000 1.216 696 S CB 0.934 64.181 63.200 0.079 0.000 1.130 696 S HN 1.458 nan 8.310 nan 0.000 0.465 697 G N 2.178 110.983 108.800 0.008 0.000 2.441 697 G HA2 0.472 4.432 3.960 -0.001 0.000 0.258 697 G HA3 0.472 4.432 3.960 -0.001 0.000 0.258 697 G C 1.134 176.033 174.900 -0.001 0.000 1.487 697 G CA -0.291 44.810 45.100 0.001 0.000 1.058 697 G HN 1.061 nan 8.290 nan 0.000 0.552 698 A N -1.379 121.437 122.820 -0.007 0.000 2.766 698 A HA 0.159 4.478 4.320 -0.001 0.000 0.199 698 A C 2.422 180.000 177.584 -0.010 0.000 1.073 698 A CA 3.694 55.727 52.037 -0.006 0.000 1.016 698 A CB -1.300 17.693 19.000 -0.011 0.000 0.765 698 A HN 1.590 nan 8.150 nan 0.000 0.562 699 F N -0.148 119.790 119.950 -0.021 0.000 2.335 699 F HA 0.424 4.951 4.527 -0.001 0.000 0.296 699 F C 1.616 177.395 175.800 -0.035 0.000 1.091 699 F CA 1.022 59.007 58.000 -0.025 0.000 1.399 699 F CB -1.465 37.516 39.000 -0.033 0.000 1.067 699 F HN 0.717 nan 8.300 nan 0.000 0.520 700 G N -0.387 108.386 108.800 -0.045 0.000 2.562 700 G HA2 0.468 4.428 3.960 -0.001 0.000 0.275 700 G HA3 0.468 4.428 3.960 -0.001 0.000 0.275 700 G C -0.542 174.326 174.900 -0.052 0.000 1.196 700 G CA 0.373 45.434 45.100 -0.065 0.000 0.908 700 G HN 0.310 nan 8.290 nan 0.000 0.524 701 T N -0.091 114.408 114.554 -0.092 0.000 3.109 701 T HA 0.395 4.745 4.350 -0.001 0.000 0.311 701 T C -0.530 174.045 174.700 -0.208 0.000 1.011 701 T CA -0.309 61.753 62.100 -0.065 0.000 1.026 701 T CB 1.617 70.487 68.868 0.005 0.000 1.047 701 T HN 0.375 nan 8.240 nan 0.000 0.448 702 V N 4.541 124.417 119.914 -0.064 0.000 2.472 702 V HA 0.573 4.693 4.120 -0.001 0.000 0.290 702 V C -0.898 175.336 176.094 0.233 0.000 1.037 702 V CA -0.722 61.537 62.300 -0.068 0.000 0.908 702 V CB 0.900 32.713 31.823 -0.016 0.000 0.985 702 V HN 0.842 nan 8.190 nan 0.000 0.454 703 Y N 2.231 122.522 120.300 -0.015 0.000 2.499 703 Y HA 0.488 5.038 4.550 -0.000 0.000 0.347 703 Y C 0.181 176.076 175.900 -0.007 0.000 0.987 703 Y CA -1.300 56.798 58.100 -0.002 0.000 1.044 703 Y CB 2.492 40.961 38.460 0.015 0.000 1.245 703 Y HN 0.449 nan 8.280 nan 0.000 0.461 704 K N 2.144 122.646 120.400 0.169 0.000 2.291 704 K HA 0.448 4.768 4.320 -0.001 0.000 0.242 704 K C -0.284 176.373 176.600 0.095 0.000 1.098 704 K CA -0.137 56.203 56.287 0.089 0.000 1.036 704 K CB -0.026 32.503 32.500 0.049 0.000 1.655 704 K HN 0.911 nan 8.250 nan 0.000 0.432 705 G N 1.668 110.538 108.800 0.117 0.000 3.019 705 G HA2 0.758 4.718 3.960 -0.001 0.000 0.152 705 G HA3 0.758 4.718 3.960 -0.001 0.000 0.152 705 G C -1.030 173.945 174.900 0.125 0.000 1.320 705 G CA -0.238 44.940 45.100 0.131 0.000 1.013 705 G HN 0.545 nan 8.290 nan 0.000 0.593 706 L N -2.302 119.024 121.223 0.172 0.000 2.465 706 L HA 0.806 5.146 4.340 -0.001 0.000 0.257 706 L C -1.495 175.573 176.870 0.329 0.000 0.988 706 L CA -0.948 54.011 54.840 0.198 0.000 0.827 706 L CB 1.356 43.501 42.059 0.143 0.000 1.397 706 L HN 0.822 nan 8.230 nan 0.000 0.410 707 W N 2.050 123.405 121.300 0.091 0.000 2.655 707 W HA 0.867 5.526 4.660 -0.001 0.000 0.358 707 W C -0.192 176.382 176.519 0.093 0.000 1.100 707 W CA -0.330 57.087 57.345 0.119 0.000 1.195 707 W CB 1.806 31.308 29.460 0.070 0.000 1.403 707 W HN 1.395 nan 8.180 nan 0.000 0.589 708 I N 5.155 125.556 120.570 -0.282 0.000 2.595 708 I HA 0.379 4.549 4.170 -0.001 0.000 0.276 708 I C -2.333 173.318 176.117 -0.776 0.000 1.109 708 I CA -1.892 59.158 61.300 -0.417 0.000 1.084 708 I CB 0.520 38.443 38.000 -0.128 0.000 1.206 708 I HN 0.273 nan 8.210 nan 0.000 0.486 717 P HA 0.459 nan 4.420 nan 0.000 0.264 717 P C -0.685 176.648 177.300 0.055 0.000 1.183 717 P CA 0.982 64.127 63.100 0.076 0.000 0.763 717 P CB 0.827 32.552 31.700 0.043 0.000 0.807 718 V N -1.427 118.505 119.914 0.030 0.000 3.098 718 V HA 0.710 4.830 4.120 -0.001 0.000 0.294 718 V C -0.691 175.371 176.094 -0.054 0.000 1.351 718 V CA -1.302 60.973 62.300 -0.041 0.000 0.999 718 V CB 1.306 33.058 31.823 -0.118 0.000 1.104 718 V HN 0.698 nan 8.190 nan 0.000 0.438 719 A N 2.576 125.346 122.820 -0.083 0.000 2.362 719 A HA 0.901 5.220 4.320 -0.001 0.000 0.276 719 A C 0.144 177.638 177.584 -0.149 0.000 1.153 719 A CA 0.236 52.226 52.037 -0.079 0.000 0.813 719 A CB 0.459 19.415 19.000 -0.072 0.000 1.081 719 A HN 2.490 nan 8.150 nan 0.000 0.507 720 I N 1.728 122.209 120.570 -0.149 0.000 2.377 720 I HA 0.768 4.938 4.170 -0.001 0.000 0.293 720 I C -0.040 175.873 176.117 -0.340 0.000 0.987 720 I CA -1.006 60.142 61.300 -0.255 0.000 1.185 720 I CB 1.030 38.914 38.000 -0.193 0.000 1.341 720 I HN 0.825 nan 8.210 nan 0.000 0.455 721 K N 4.517 124.727 120.400 -0.317 0.000 2.358 721 K HA 0.685 5.004 4.320 -0.001 0.000 0.260 721 K C -0.138 176.295 176.600 -0.277 0.000 0.956 721 K CA 0.121 56.228 56.287 -0.300 0.000 0.834 721 K CB 1.242 33.617 32.500 -0.209 0.000 1.102 721 K HN 0.995 nan 8.250 nan 0.000 0.431 722 E N 5.748 125.764 120.200 -0.307 0.000 2.055 722 E HA 0.265 4.614 4.350 -0.001 0.000 0.274 722 E C -0.534 175.990 176.600 -0.127 0.000 0.949 722 E CA -0.621 55.664 56.400 -0.192 0.000 0.775 722 E CB 0.399 29.993 29.700 -0.177 0.000 1.097 722 E HN 0.592 nan 8.360 nan 0.000 0.404 723 L N 1.746 122.908 121.223 -0.102 0.000 2.380 723 L HA 0.619 4.959 4.340 -0.001 0.000 0.273 723 L C 1.631 178.470 176.870 -0.052 0.000 1.138 723 L CA -0.525 54.267 54.840 -0.080 0.000 0.832 723 L CB 0.744 42.753 42.059 -0.084 0.000 1.124 723 L HN 0.862 nan 8.230 nan 0.000 0.454 729 P HA 0.625 nan 4.420 nan 0.000 0.262 729 P C -0.359 176.926 177.300 -0.026 0.000 1.199 729 P CA 1.097 64.186 63.100 -0.020 0.000 0.763 729 P CB -0.155 31.535 31.700 -0.017 0.000 0.790 730 K N 2.121 122.505 120.400 -0.027 0.000 2.354 730 K HA 0.708 5.028 4.320 -0.001 0.000 0.257 730 K C 0.270 176.849 176.600 -0.034 0.000 1.062 730 K CA 0.262 56.528 56.287 -0.035 0.000 0.971 730 K CB 0.709 33.187 32.500 -0.037 0.000 1.305 730 K HN 1.111 nan 8.250 nan 0.000 0.449 731 A N 2.146 124.944 122.820 -0.037 0.000 2.404 731 A HA 0.202 4.521 4.320 -0.001 0.000 0.273 731 A C 1.395 178.953 177.584 -0.044 0.000 1.144 731 A CA -0.091 51.925 52.037 -0.034 0.000 0.806 731 A CB 0.078 19.059 19.000 -0.032 0.000 1.080 731 A HN 0.900 nan 8.150 nan 0.000 0.509 732 N N 2.320 120.998 118.700 -0.036 0.000 2.104 732 N HA -0.190 4.550 4.740 -0.001 0.000 0.190 732 N C 1.291 176.768 175.510 -0.055 0.000 1.024 732 N CA 1.628 54.654 53.050 -0.041 0.000 0.853 732 N CB -0.021 38.453 38.487 -0.023 0.000 1.008 732 N HN 0.559 nan 8.380 nan 0.000 0.424 733 K N 1.165 121.539 120.400 -0.043 0.000 2.148 733 K HA -0.083 4.236 4.320 -0.001 0.000 0.204 733 K C 1.688 178.238 176.600 -0.083 0.000 1.050 733 K CA 1.089 57.348 56.287 -0.047 0.000 0.942 733 K CB -0.066 32.422 32.500 -0.020 0.000 0.724 733 K HN 0.543 nan 8.250 nan 0.000 0.446 734 E N -0.014 120.139 120.200 -0.079 0.000 2.216 734 E HA -0.047 4.303 4.350 -0.001 0.000 0.192 734 E C 1.802 178.322 176.600 -0.134 0.000 0.988 734 E CA 0.389 56.733 56.400 -0.093 0.000 0.834 734 E CB 0.042 29.702 29.700 -0.067 0.000 0.772 734 E HN 0.106 nan 8.360 nan 0.000 0.479 735 I N 1.038 121.530 120.570 -0.131 0.000 2.353 735 I HA -0.134 4.036 4.170 -0.001 0.000 0.248 735 I C 2.301 178.283 176.117 -0.226 0.000 1.119 735 I CA 0.639 61.848 61.300 -0.151 0.000 1.417 735 I CB -0.678 37.254 38.000 -0.114 0.000 1.078 735 I HN 0.174 nan 8.210 nan 0.000 0.421 736 L N 1.283 122.354 121.223 -0.254 0.000 2.083 736 L HA -0.195 4.145 4.340 -0.001 0.000 0.209 736 L C 2.020 178.329 176.870 -0.935 0.000 1.083 736 L CA 1.915 56.504 54.840 -0.419 0.000 0.752 736 L CB -0.742 41.163 42.059 -0.257 0.000 0.899 736 L HN 0.178 nan 8.230 nan 0.000 0.433 737 D N -0.490 119.516 120.400 -0.657 0.000 2.097 737 D HA -0.169 4.470 4.640 -0.001 0.000 0.197 737 D C 2.009 178.078 176.300 -0.385 0.000 0.984 737 D CA 1.398 55.028 54.000 -0.616 0.000 0.826 737 D CB -0.142 40.534 40.800 -0.207 0.000 0.973 737 D HN 0.489 nan 8.370 nan 0.000 0.460 738 E N 1.080 121.129 120.200 -0.253 0.000 2.118 738 E HA -0.158 4.192 4.350 -0.001 0.000 0.195 738 E C 2.103 178.618 176.600 -0.142 0.000 0.992 738 E CA 1.023 57.327 56.400 -0.160 0.000 0.804 738 E CB -0.124 29.473 29.700 -0.172 0.000 0.741 738 E HN 0.190 nan 8.360 nan 0.000 0.458 739 A N 0.910 123.602 122.820 -0.213 0.000 1.978 739 A HA -0.191 4.128 4.320 -0.001 0.000 0.220 739 A C 1.864 179.484 177.584 0.059 0.000 1.170 739 A CA 1.143 53.109 52.037 -0.118 0.000 0.636 739 A CB -0.866 18.044 19.000 -0.150 0.000 0.810 739 A HN 0.363 nan 8.150 nan 0.000 0.448 740 Y N -0.511 119.789 120.300 0.001 0.000 2.200 740 Y HA -0.190 4.360 4.550 -0.001 0.000 0.290 740 Y C 2.555 178.484 175.900 0.048 0.000 1.137 740 Y CA 0.709 58.821 58.100 0.019 0.000 1.163 740 Y CB -0.268 38.204 38.460 0.019 0.000 0.988 740 Y HN 0.149 nan 8.280 nan 0.000 0.518 741 V N 0.402 120.452 119.914 0.228 0.000 2.261 741 V HA -0.372 3.747 4.120 -0.001 0.000 0.246 741 V C 2.149 178.403 176.094 0.267 0.000 1.047 741 V CA 2.049 64.484 62.300 0.224 0.000 1.015 741 V CB -0.717 31.243 31.823 0.229 0.000 0.642 741 V HN 0.455 nan 8.190 nan 0.000 0.446 742 M N 0.366 120.107 119.600 0.235 0.000 2.267 742 M HA -0.149 4.330 4.480 -0.001 0.000 0.263 742 M C 2.150 178.544 176.300 0.156 0.000 1.063 742 M CA 2.067 57.510 55.300 0.238 0.000 1.090 742 M CB -0.541 32.087 32.600 0.046 0.000 1.392 742 M HN 0.401 nan 8.290 nan 0.000 0.422 743 A N -0.388 122.509 122.820 0.128 0.000 2.132 743 A HA -0.021 4.299 4.320 -0.001 0.000 0.213 743 A C 2.220 179.853 177.584 0.083 0.000 1.154 743 A CA 1.233 53.321 52.037 0.086 0.000 0.753 743 A CB -0.499 18.559 19.000 0.096 0.000 0.826 743 A HN 0.532 nan 8.150 nan 0.000 0.469 744 S N 0.144 115.913 115.700 0.116 0.000 2.496 744 S HA 0.037 4.507 4.470 -0.001 0.000 0.224 744 S C 0.801 175.468 174.600 0.112 0.000 0.996 744 S CA 0.454 58.715 58.200 0.101 0.000 0.927 744 S CB -1.283 61.984 63.200 0.112 0.000 0.774 744 S HN 0.908 nan 8.310 nan 0.000 0.524 745 V N 1.716 121.696 119.914 0.110 0.000 2.416 745 V HA 0.359 4.479 4.120 -0.001 0.000 0.267 745 V C -0.469 175.587 176.094 -0.063 0.000 1.007 745 V CA -0.295 62.057 62.300 0.088 0.000 1.102 745 V CB -0.672 31.153 31.823 0.003 0.000 1.035 745 V HN 0.291 nan 8.190 nan 0.000 0.473 746 D N 5.135 125.483 120.400 -0.087 0.000 2.441 746 D HA 0.456 5.096 4.640 -0.001 0.000 0.231 746 D C -0.565 175.416 176.300 -0.531 0.000 1.073 746 D CA -0.140 53.745 54.000 -0.192 0.000 0.850 746 D CB 0.568 41.351 40.800 -0.029 0.000 1.062 746 D HN 0.819 nan 8.370 nan 0.000 0.524 747 N N 4.083 122.477 118.700 -0.509 0.000 2.846 747 N HA 0.091 4.831 4.740 -0.001 0.000 0.248 747 N C -2.516 172.805 175.510 -0.314 0.000 1.097 747 N CA -1.139 51.594 53.050 -0.528 0.000 1.013 747 N CB 2.210 40.110 38.487 -0.978 0.000 1.686 747 N HN 0.098 nan 8.380 nan 0.000 0.520 748 P HA -0.034 nan 4.420 nan 0.000 0.236 748 P C -0.063 176.903 177.300 -0.558 0.000 1.172 748 P CA 1.129 64.009 63.100 -0.366 0.000 0.759 748 P CB 0.023 31.455 31.700 -0.446 0.000 0.843 749 H N -1.504 117.533 119.070 -0.056 0.000 2.750 749 H HA 0.327 4.882 4.556 -0.001 0.000 0.252 749 H C -0.305 174.998 175.328 -0.041 0.000 1.176 749 H CA -0.111 55.931 56.048 -0.009 0.000 0.987 749 H CB 1.282 31.020 29.762 -0.040 0.000 1.810 749 H HN -0.061 nan 8.280 nan 0.000 0.630 750 V N 1.495 121.381 119.914 -0.048 0.000 2.462 750 V HA 0.107 4.226 4.120 -0.001 0.000 0.288 750 V C 0.610 176.665 176.094 -0.064 0.000 1.020 750 V CA -0.846 61.422 62.300 -0.054 0.000 0.857 750 V CB 1.415 33.154 31.823 -0.140 0.000 1.013 750 V HN 0.325 nan 8.190 nan 0.000 0.431 751 C N 4.776 124.067 119.300 -0.014 0.000 2.597 751 C HA 0.255 4.715 4.460 -0.001 0.000 0.412 751 C C 0.932 175.915 174.990 -0.012 0.000 1.348 751 C CA 0.134 59.138 59.018 -0.023 0.000 1.769 751 C CB -0.510 27.225 27.740 -0.009 0.000 2.641 751 C HN 0.957 nan 8.230 nan 0.000 0.612 752 R N 2.397 122.877 120.500 -0.033 0.000 2.664 752 R HA 0.614 4.954 4.340 -0.001 0.000 0.286 752 R C -0.966 175.314 176.300 -0.034 0.000 0.967 752 R CA -0.874 55.215 56.100 -0.018 0.000 0.933 752 R CB 0.800 31.080 30.300 -0.033 0.000 1.146 752 R HN 0.639 nan 8.270 nan 0.000 0.468 753 L N 5.479 126.692 121.223 -0.017 0.000 2.385 753 L HA 0.157 4.496 4.340 -0.001 0.000 0.281 753 L C 0.467 177.289 176.870 -0.081 0.000 1.106 753 L CA 0.332 55.136 54.840 -0.060 0.000 0.856 753 L CB 0.634 42.672 42.059 -0.035 0.000 1.186 753 L HN 0.838 nan 8.230 nan 0.000 0.453 754 L N 4.405 125.535 121.223 -0.154 0.000 2.049 754 L HA 0.258 4.598 4.340 -0.001 0.000 0.203 754 L C 1.141 177.882 176.870 -0.216 0.000 1.074 754 L CA 0.866 55.594 54.840 -0.188 0.000 0.749 754 L CB -0.530 41.351 42.059 -0.296 0.000 0.907 754 L HN 0.794 nan 8.230 nan 0.000 0.439 755 G N -0.953 107.655 108.800 -0.319 0.000 2.720 755 G HA2 0.543 4.502 3.960 -0.001 0.000 0.295 755 G HA3 0.543 4.502 3.960 -0.001 0.000 0.295 755 G C -1.917 172.831 174.900 -0.254 0.000 1.437 755 G CA -0.323 44.622 45.100 -0.259 0.000 0.886 755 G HN -0.064 nan 8.290 nan 0.000 0.509 756 I N -0.313 120.174 120.570 -0.137 0.000 2.785 756 I HA 0.738 4.908 4.170 -0.001 0.000 0.302 756 I C -0.787 175.293 176.117 -0.063 0.000 1.069 756 I CA -1.191 60.030 61.300 -0.132 0.000 1.045 756 I CB 2.213 40.163 38.000 -0.083 0.000 1.236 756 I HN 0.850 nan 8.210 nan 0.000 0.429 757 C N 6.070 125.335 119.300 -0.057 0.000 2.432 757 C HA 0.752 5.212 4.460 -0.001 0.000 0.334 757 C C -0.191 174.824 174.990 0.041 0.000 1.155 757 C CA -0.658 58.392 59.018 0.054 0.000 1.335 757 C CB 0.200 28.059 27.740 0.199 0.000 1.964 757 C HN 0.838 nan 8.230 nan 0.000 0.444 758 L N 3.018 124.265 121.223 0.039 0.000 2.417 758 L HA 0.912 5.251 4.340 -0.001 0.000 0.258 758 L C 0.856 177.748 176.870 0.037 0.000 1.088 758 L CA 0.742 55.594 54.840 0.020 0.000 0.975 758 L CB -0.474 41.584 42.059 -0.003 0.000 1.341 758 L HN 1.297 nan 8.230 nan 0.000 0.431 759 T N -0.802 113.782 114.554 0.051 0.000 3.538 759 T HA 0.532 4.881 4.350 -0.001 0.000 0.204 759 T C 1.872 176.590 174.700 0.030 0.000 0.870 759 T CA 1.928 64.057 62.100 0.047 0.000 1.727 759 T CB -0.235 68.671 68.868 0.064 0.000 1.685 759 T HN 1.062 nan 8.240 nan 0.000 0.454 760 S N -0.385 115.335 115.700 0.032 0.000 2.554 760 S HA 0.498 4.967 4.470 -0.001 0.000 0.227 760 S C 0.861 175.472 174.600 0.019 0.000 1.050 760 S CA 0.458 58.670 58.200 0.021 0.000 0.927 760 S CB 0.515 63.728 63.200 0.021 0.000 0.859 760 S HN 0.440 nan 8.310 nan 0.000 0.494 761 T N 1.315 115.888 114.554 0.031 0.000 2.824 761 T HA 0.536 4.885 4.350 -0.001 0.000 0.282 761 T C -0.867 173.841 174.700 0.013 0.000 0.993 761 T CA -0.391 61.723 62.100 0.023 0.000 0.967 761 T CB 1.982 70.876 68.868 0.044 0.000 0.960 761 T HN 0.122 nan 8.240 nan 0.000 0.441 762 V N 3.539 123.439 119.914 -0.023 0.000 2.408 762 V HA 0.645 4.765 4.120 -0.001 0.000 0.267 762 V C -0.030 176.014 176.094 -0.083 0.000 1.047 762 V CA 0.166 62.436 62.300 -0.050 0.000 0.937 762 V CB 0.209 31.990 31.823 -0.070 0.000 0.999 762 V HN 1.059 nan 8.190 nan 0.000 0.472 763 Q N 5.908 125.647 119.800 -0.103 0.000 2.363 763 Q HA 0.735 5.075 4.340 -0.001 0.000 0.265 763 Q C -0.668 175.157 176.000 -0.291 0.000 1.032 763 Q CA 0.045 55.729 55.803 -0.198 0.000 0.746 763 Q CB 1.421 30.046 28.738 -0.189 0.000 1.237 763 Q HN 1.864 nan 8.270 nan 0.000 0.475 764 L N 2.201 123.265 121.223 -0.265 0.000 2.319 764 L HA 0.800 5.139 4.340 -0.001 0.000 0.280 764 L C 0.060 176.725 176.870 -0.342 0.000 1.099 764 L CA -0.649 54.029 54.840 -0.269 0.000 0.828 764 L CB 0.153 42.089 42.059 -0.205 0.000 1.150 764 L HN 0.776 nan 8.230 nan 0.000 0.442 765 I N 4.117 124.440 120.570 -0.412 0.000 2.330 765 I HA 0.628 4.798 4.170 -0.001 0.000 0.289 765 I C 0.571 176.453 176.117 -0.391 0.000 1.001 765 I CA -0.318 60.685 61.300 -0.495 0.000 1.193 765 I CB 1.031 38.552 38.000 -0.797 0.000 1.345 765 I HN 0.816 nan 8.210 nan 0.000 0.461 766 T N 2.235 116.618 114.554 -0.285 0.000 2.906 766 T HA 0.400 4.749 4.350 -0.001 0.000 0.295 766 T C -0.384 174.226 174.700 -0.151 0.000 1.061 766 T CA -0.898 61.082 62.100 -0.200 0.000 1.000 766 T CB 1.992 70.775 68.868 -0.143 0.000 1.103 766 T HN 0.547 nan 8.240 nan 0.000 0.486 767 Q N 1.755 121.488 119.800 -0.111 0.000 2.262 767 Q HA 0.136 4.475 4.340 -0.001 0.000 0.298 767 Q C -0.247 175.717 176.000 -0.061 0.000 1.083 767 Q CA -0.503 55.259 55.803 -0.069 0.000 0.962 767 Q CB 0.131 28.837 28.738 -0.054 0.000 1.104 767 Q HN 0.695 nan 8.270 nan 0.000 0.376 768 L N 4.624 125.822 121.223 -0.042 0.000 2.485 768 L HA 0.117 4.457 4.340 -0.001 0.000 0.275 768 L C -0.718 176.136 176.870 -0.027 0.000 1.207 768 L CA 0.672 55.493 54.840 -0.032 0.000 0.855 768 L CB 0.638 42.689 42.059 -0.014 0.000 1.114 768 L HN 0.727 nan 8.230 nan 0.000 0.485 769 M N 7.567 127.154 119.600 -0.021 0.000 2.072 769 M HA 0.312 4.792 4.480 -0.001 0.000 0.331 769 M C -1.411 174.904 176.300 0.024 0.000 1.004 769 M CA -2.424 52.874 55.300 -0.002 0.000 0.952 769 M CB 0.815 33.405 32.600 -0.016 0.000 1.511 769 M HN 0.474 nan 8.290 nan 0.000 0.422 770 P HA -0.202 nan 4.420 nan 0.000 0.214 770 P C 1.079 178.302 177.300 -0.129 0.000 1.172 770 P CA 2.074 65.124 63.100 -0.084 0.000 0.925 770 P CB -0.087 31.532 31.700 -0.136 0.000 0.793 771 F N -0.470 119.481 119.950 0.001 0.000 2.802 771 F HA 0.274 4.801 4.527 -0.000 0.000 0.300 771 F C 1.906 177.741 175.800 0.058 0.000 1.168 771 F CA 0.520 58.554 58.000 0.056 0.000 1.433 771 F CB -0.800 38.242 39.000 0.069 0.000 1.115 771 F HN 0.156 nan 8.300 nan 0.000 0.582 772 G N 0.029 108.921 108.800 0.153 0.000 2.698 772 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.233 772 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.233 772 G C -0.189 174.744 174.900 0.055 0.000 1.352 772 G CA -1.001 44.152 45.100 0.088 0.000 0.879 772 G HN 0.676 nan 8.290 nan 0.000 0.567 773 C N -0.456 118.864 119.300 0.034 0.000 2.648 773 C HA 0.550 5.010 4.460 -0.001 0.000 0.415 773 C C 2.209 177.196 174.990 -0.004 0.000 1.366 773 C CA 0.014 59.028 59.018 -0.007 0.000 1.756 773 C CB 0.089 27.826 27.740 -0.004 0.000 2.549 773 C HN 1.551 nan 8.230 nan 0.000 0.597 774 L N 3.153 124.306 121.223 -0.117 0.000 2.270 774 L HA -0.107 4.232 4.340 -0.001 0.000 0.217 774 L C 1.937 178.800 176.870 -0.013 0.000 1.107 774 L CA 1.721 56.439 54.840 -0.203 0.000 0.772 774 L CB -0.881 40.930 42.059 -0.414 0.000 0.902 774 L HN 0.931 nan 8.230 nan 0.000 0.439 775 L N -0.418 120.819 121.223 0.024 0.000 1.961 775 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 775 L C 2.155 179.099 176.870 0.123 0.000 1.072 775 L CA 2.120 57.008 54.840 0.079 0.000 0.749 775 L CB -1.191 40.910 42.059 0.069 0.000 0.889 775 L HN 0.324 nan 8.230 nan 0.000 0.432 776 D N -1.358 119.109 120.400 0.112 0.000 2.133 776 D HA -0.300 4.340 4.640 -0.001 0.000 0.195 776 D C 2.065 178.462 176.300 0.162 0.000 0.997 776 D CA 1.985 56.054 54.000 0.115 0.000 0.840 776 D CB -0.492 40.367 40.800 0.099 0.000 0.947 776 D HN 0.508 nan 8.370 nan 0.000 0.452 777 Y N 1.947 122.298 120.300 0.084 0.000 2.053 777 Y HA -0.313 4.236 4.550 -0.000 0.000 0.277 777 Y C 2.491 178.536 175.900 0.241 0.000 1.159 777 Y CA 2.355 60.545 58.100 0.151 0.000 1.125 777 Y CB -0.343 38.109 38.460 -0.014 0.000 0.969 777 Y HN -0.060 nan 8.280 nan 0.000 0.492 778 V N -0.708 119.464 119.914 0.431 0.000 2.407 778 V HA -0.252 3.867 4.120 -0.001 0.000 0.248 778 V C 2.190 178.474 176.094 0.315 0.000 1.055 778 V CA 1.989 64.563 62.300 0.456 0.000 1.049 778 V CB -0.840 31.239 31.823 0.427 0.000 0.662 778 V HN 0.352 nan 8.190 nan 0.000 0.455 779 R N 0.638 121.261 120.500 0.205 0.000 2.081 779 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 779 R C 2.265 178.589 176.300 0.040 0.000 1.131 779 R CA 1.877 58.050 56.100 0.121 0.000 0.960 779 R CB -0.473 29.880 30.300 0.088 0.000 0.856 779 R HN 0.614 nan 8.270 nan 0.000 0.436 780 E N -0.234 119.969 120.200 0.004 0.000 2.516 780 E HA -0.071 4.279 4.350 -0.001 0.000 0.199 780 E C 0.266 176.598 176.600 -0.446 0.000 1.069 780 E CA 0.475 56.763 56.400 -0.186 0.000 0.876 780 E CB 0.217 29.796 29.700 -0.203 0.000 0.843 780 E HN 0.466 nan 8.360 nan 0.000 0.530 781 H N -1.968 117.039 119.070 -0.104 0.000 2.750 781 H HA 0.153 4.709 4.556 -0.000 0.000 0.239 781 H C 1.571 176.876 175.328 -0.039 0.000 1.210 781 H CA 0.461 56.465 56.048 -0.074 0.000 0.936 781 H CB 0.526 30.232 29.762 -0.093 0.000 2.074 781 H HN 0.015 nan 8.280 nan 0.000 0.622 782 K N 1.184 121.570 120.400 -0.023 0.000 2.056 782 K HA -0.285 4.035 4.320 -0.001 0.000 0.225 782 K C 1.692 177.925 176.600 -0.612 0.000 1.053 782 K CA 2.639 58.770 56.287 -0.260 0.000 0.966 782 K CB -0.620 31.729 32.500 -0.251 0.000 0.735 782 K HN 0.235 nan 8.250 nan 0.000 0.455 783 D N -1.394 118.788 120.400 -0.364 0.000 2.324 783 D HA 0.045 4.684 4.640 -0.001 0.000 0.212 783 D C 1.984 178.203 176.300 -0.135 0.000 0.984 783 D CA 1.190 54.980 54.000 -0.349 0.000 0.885 783 D CB -0.417 40.239 40.800 -0.240 0.000 0.996 783 D HN 0.619 nan 8.370 nan 0.000 0.505 784 N N 0.291 118.969 118.700 -0.037 0.000 2.635 784 N HA -0.032 4.708 4.740 -0.001 0.000 0.191 784 N C 0.846 176.396 175.510 0.067 0.000 1.155 784 N CA 0.621 53.691 53.050 0.033 0.000 0.927 784 N CB -0.658 37.887 38.487 0.096 0.000 0.976 784 N HN 0.265 nan 8.380 nan 0.000 0.448 785 I N 0.576 121.213 120.570 0.112 0.000 2.331 785 I HA 0.456 4.626 4.170 -0.001 0.000 0.292 785 I C 1.138 177.298 176.117 0.072 0.000 0.998 785 I CA -1.023 60.377 61.300 0.167 0.000 1.267 785 I CB 1.686 39.946 38.000 0.432 0.000 1.386 785 I HN 0.252 nan 8.210 nan 0.000 0.476 786 G N 2.370 111.081 108.800 -0.148 0.000 2.535 786 G HA2 0.241 4.201 3.960 -0.001 0.000 0.303 786 G HA3 0.241 4.201 3.960 -0.001 0.000 0.303 786 G C 0.898 175.722 174.900 -0.125 0.000 1.237 786 G CA -0.126 44.880 45.100 -0.156 0.000 0.986 786 G HN 0.671 nan 8.290 nan 0.000 0.494 787 S N -1.554 114.096 115.700 -0.083 0.000 2.474 787 S HA -0.177 4.292 4.470 -0.001 0.000 0.235 787 S C 1.901 176.446 174.600 -0.092 0.000 0.997 787 S CA 1.616 59.782 58.200 -0.057 0.000 0.949 787 S CB -0.148 63.049 63.200 -0.006 0.000 0.766 787 S HN 0.665 nan 8.310 nan 0.000 0.517 788 Q N -0.380 119.345 119.800 -0.125 0.000 2.250 788 Q HA 0.097 4.436 4.340 -0.001 0.000 0.200 788 Q C 1.630 177.569 176.000 -0.103 0.000 0.941 788 Q CA 0.580 56.331 55.803 -0.086 0.000 0.872 788 Q CB -0.186 28.527 28.738 -0.041 0.000 0.965 788 Q HN 0.806 nan 8.270 nan 0.000 0.480 789 Y N 0.017 120.042 120.300 -0.459 0.000 2.263 789 Y HA -0.162 4.388 4.550 -0.001 0.000 0.292 789 Y C 2.040 177.112 175.900 -1.380 0.000 1.130 789 Y CA 0.319 57.870 58.100 -0.915 0.000 1.179 789 Y CB 0.271 38.185 38.460 -0.911 0.000 0.998 789 Y HN 0.140 nan 8.280 nan 0.000 0.532 790 L N -0.281 120.528 121.223 -0.691 0.000 2.056 790 L HA -0.256 4.084 4.340 -0.001 0.000 0.207 790 L C 2.221 178.887 176.870 -0.339 0.000 1.078 790 L CA 1.115 55.665 54.840 -0.482 0.000 0.749 790 L CB -0.536 41.369 42.059 -0.257 0.000 0.901 790 L HN 0.292 nan 8.230 nan 0.000 0.433 791 L N -0.454 120.610 121.223 -0.265 0.000 2.093 791 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 791 L C 2.368 179.116 176.870 -0.205 0.000 1.085 791 L CA 0.811 55.535 54.840 -0.194 0.000 0.755 791 L CB -0.569 41.450 42.059 -0.067 0.000 0.904 791 L HN 0.370 nan 8.230 nan 0.000 0.435 792 N N -0.513 118.046 118.700 -0.236 0.000 2.106 792 N HA -0.185 4.554 4.740 -0.001 0.000 0.188 792 N C 1.600 177.055 175.510 -0.091 0.000 1.029 792 N CA 1.219 54.164 53.050 -0.175 0.000 0.848 792 N CB -0.260 38.108 38.487 -0.198 0.000 1.007 792 N HN 0.351 nan 8.380 nan 0.000 0.423 793 W N 1.324 122.537 121.300 -0.146 0.000 2.364 793 W HA -0.068 4.592 4.660 -0.000 0.000 0.281 793 W C 2.334 178.739 176.519 -0.190 0.000 1.219 793 W CA -0.290 56.959 57.345 -0.161 0.000 1.220 793 W CB -1.516 27.856 29.460 -0.146 0.000 1.127 793 W HN 0.114 nan 8.180 nan 0.000 0.556 794 C N -0.773 118.476 119.300 -0.085 0.000 2.489 794 C HA -0.118 4.341 4.460 -0.001 0.000 0.279 794 C C 2.844 177.778 174.990 -0.093 0.000 1.266 794 C CA 0.843 59.690 59.018 -0.285 0.000 1.707 794 C CB -1.215 25.966 27.740 -0.931 0.000 2.059 794 C HN 0.089 nan 8.230 nan 0.000 0.481 795 V N 0.789 120.649 119.914 -0.090 0.000 2.252 795 V HA -0.335 3.784 4.120 -0.001 0.000 0.249 795 V C 2.449 178.506 176.094 -0.062 0.000 1.056 795 V CA 2.140 64.443 62.300 0.005 0.000 1.022 795 V CB -0.996 30.814 31.823 -0.021 0.000 0.641 795 V HN 0.615 nan 8.190 nan 0.000 0.445 796 Q N -0.524 119.178 119.800 -0.163 0.000 2.014 796 Q HA -0.214 4.126 4.340 -0.001 0.000 0.207 796 Q C 2.256 178.130 176.000 -0.209 0.000 0.993 796 Q CA 2.288 57.848 55.803 -0.405 0.000 0.850 796 Q CB -0.345 28.157 28.738 -0.392 0.000 0.916 796 Q HN 0.600 nan 8.270 nan 0.000 0.417 797 I N 0.638 121.203 120.570 -0.008 0.000 2.264 797 I HA -0.326 3.844 4.170 -0.001 0.000 0.248 797 I C 2.421 178.626 176.117 0.147 0.000 1.111 797 I CA 0.898 62.260 61.300 0.103 0.000 1.382 797 I CB -0.535 37.567 38.000 0.169 0.000 1.060 797 I HN 0.213 nan 8.210 nan 0.000 0.418 798 A N 0.857 123.807 122.820 0.217 0.000 1.851 798 A HA -0.302 4.017 4.320 -0.001 0.000 0.216 798 A C 2.245 179.795 177.584 -0.056 0.000 1.195 798 A CA 2.229 54.310 52.037 0.073 0.000 0.622 798 A CB -0.732 18.347 19.000 0.132 0.000 0.831 798 A HN 0.425 nan 8.150 nan 0.000 0.444 799 E N 0.113 120.282 120.200 -0.052 0.000 2.086 799 E HA -0.134 4.216 4.350 -0.001 0.000 0.200 799 E C 1.953 178.532 176.600 -0.034 0.000 1.012 799 E CA 2.089 58.456 56.400 -0.055 0.000 0.812 799 E CB -1.020 28.612 29.700 -0.113 0.000 0.743 799 E HN 0.420 nan 8.360 nan 0.000 0.453 800 G N 0.210 108.988 108.800 -0.036 0.000 2.459 800 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.217 800 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.217 800 G C 1.515 176.371 174.900 -0.074 0.000 1.183 800 G CA 1.481 46.583 45.100 0.003 0.000 0.776 800 G HN 0.199 nan 8.290 nan 0.000 0.552 801 M N 0.700 120.144 119.600 -0.260 0.000 2.108 801 M HA -0.086 4.394 4.480 -0.001 0.000 0.261 801 M C 2.150 178.116 176.300 -0.557 0.000 1.066 801 M CA 1.082 56.031 55.300 -0.585 0.000 1.107 801 M CB -1.707 30.034 32.600 -1.431 0.000 1.356 801 M HN 0.432 nan 8.290 nan 0.000 0.406 802 N N -0.500 117.939 118.700 -0.434 0.000 2.037 802 N HA -0.268 4.471 4.740 -0.001 0.000 0.196 802 N C 1.928 177.381 175.510 -0.095 0.000 1.034 802 N CA 1.625 54.577 53.050 -0.164 0.000 0.861 802 N CB -0.207 38.258 38.487 -0.035 0.000 1.039 802 N HN 0.321 nan 8.380 nan 0.000 0.427 803 Y N 1.446 121.656 120.300 -0.150 0.000 2.114 803 Y HA -0.188 4.362 4.550 -0.001 0.000 0.282 803 Y C 2.060 177.869 175.900 -0.151 0.000 1.165 803 Y CA 1.518 59.546 58.100 -0.120 0.000 1.148 803 Y CB -0.381 38.023 38.460 -0.094 0.000 0.972 803 Y HN 0.114 nan 8.280 nan 0.000 0.504 804 L N 0.133 121.341 121.223 -0.025 0.000 2.265 804 L HA -0.193 4.146 4.340 -0.001 0.000 0.215 804 L C 2.528 179.298 176.870 -0.167 0.000 1.117 804 L CA 1.644 56.412 54.840 -0.121 0.000 0.782 804 L CB -0.435 41.577 42.059 -0.080 0.000 0.914 804 L HN 0.383 nan 8.230 nan 0.000 0.441 805 E N -0.000 120.061 120.200 -0.231 0.000 2.060 805 E HA -0.184 4.166 4.350 -0.001 0.000 0.189 805 E C 1.523 177.899 176.600 -0.373 0.000 0.974 805 E CA 0.813 56.942 56.400 -0.451 0.000 0.808 805 E CB 0.204 29.708 29.700 -0.327 0.000 0.768 805 E HN 0.389 nan 8.360 nan 0.000 0.453 806 D N 0.491 120.721 120.400 -0.284 0.000 2.271 806 D HA -0.166 4.473 4.640 -0.001 0.000 0.207 806 D C 1.201 177.344 176.300 -0.261 0.000 0.983 806 D CA 0.919 54.770 54.000 -0.248 0.000 0.878 806 D CB -0.111 40.541 40.800 -0.246 0.000 0.920 806 D HN 0.150 nan 8.370 nan 0.000 0.479 807 R N 0.157 120.466 120.500 -0.319 0.000 2.426 807 R HA 0.228 4.568 4.340 -0.001 0.000 0.263 807 R C 0.097 176.341 176.300 -0.094 0.000 0.961 807 R CA -0.244 55.707 56.100 -0.249 0.000 1.086 807 R CB 0.388 30.470 30.300 -0.364 0.000 1.186 807 R HN 0.051 nan 8.270 nan 0.000 0.537 808 R N 0.474 120.946 120.500 -0.047 0.000 3.516 808 R HA -0.170 4.169 4.340 -0.001 0.000 0.271 808 R C -0.823 175.604 176.300 0.212 0.000 1.098 808 R CA 0.582 56.758 56.100 0.127 0.000 0.732 808 R CB -1.853 28.498 30.300 0.084 0.000 1.152 808 R HN 0.198 nan 8.270 nan 0.000 0.455 809 L N 0.103 121.464 121.223 0.229 0.000 2.341 809 L HA 0.578 4.918 4.340 -0.001 0.000 0.278 809 L C 0.049 177.126 176.870 0.346 0.000 1.005 809 L CA -1.124 53.843 54.840 0.211 0.000 0.818 809 L CB 2.171 44.206 42.059 -0.041 0.000 1.259 809 L HN -0.207 nan 8.230 nan 0.000 0.418 810 V N 2.401 122.482 119.914 0.278 0.000 2.459 810 V HA 0.201 4.321 4.120 -0.001 0.000 0.295 810 V C 0.668 176.962 176.094 0.333 0.000 1.029 810 V CA -0.464 61.986 62.300 0.250 0.000 0.874 810 V CB 1.473 33.339 31.823 0.072 0.000 0.985 810 V HN 0.753 nan 8.190 nan 0.000 0.438 811 H N 4.954 124.191 119.070 0.278 0.000 2.307 811 H HA 0.048 4.603 4.556 -0.001 0.000 0.303 811 H C 1.461 176.873 175.328 0.140 0.000 1.073 811 H CA 1.999 58.221 56.048 0.290 0.000 1.338 811 H CB 0.388 30.300 29.762 0.250 0.000 1.389 811 H HN 0.712 nan 8.280 nan 0.000 0.503 812 R N -0.852 119.859 120.500 0.351 0.000 3.840 812 R HA -0.193 4.146 4.340 -0.001 0.000 0.464 812 R C -0.229 176.176 176.300 0.176 0.000 0.986 812 R CA 1.311 57.477 56.100 0.110 0.000 1.305 812 R CB -1.720 28.392 30.300 -0.312 0.000 1.950 812 R HN 0.411 nan 8.270 nan 0.000 0.526 813 D N -0.144 120.460 120.400 0.340 0.000 2.704 813 D HA 0.126 4.766 4.640 -0.001 0.000 0.291 813 D C -0.562 175.728 176.300 -0.017 0.000 1.610 813 D CA -0.398 53.700 54.000 0.164 0.000 0.807 813 D CB 0.422 41.297 40.800 0.124 0.000 1.233 813 D HN 0.054 nan 8.370 nan 0.000 0.445 814 L N 1.774 122.913 121.223 -0.140 0.000 2.559 814 L HA 0.490 4.829 4.340 -0.001 0.000 0.282 814 L C -0.344 176.493 176.870 -0.055 0.000 1.232 814 L CA 0.711 55.403 54.840 -0.246 0.000 0.885 814 L CB 0.263 42.280 42.059 -0.070 0.000 1.131 814 L HN 0.196 nan 8.230 nan 0.000 0.498 815 A N 3.644 126.397 122.820 -0.112 0.000 2.569 815 A HA 0.631 4.951 4.320 -0.001 0.000 0.292 815 A C 0.434 177.979 177.584 -0.065 0.000 1.032 815 A CA -0.204 51.745 52.037 -0.146 0.000 0.669 815 A CB -0.061 18.489 19.000 -0.750 0.000 1.290 815 A HN 1.279 nan 8.150 nan 0.000 0.422 816 A N 0.935 123.788 122.820 0.055 0.000 1.948 816 A HA -0.175 4.145 4.320 -0.001 0.000 0.220 816 A C 1.783 179.347 177.584 -0.033 0.000 1.177 816 A CA 2.046 54.101 52.037 0.029 0.000 0.636 816 A CB -0.618 18.444 19.000 0.104 0.000 0.815 816 A HN 1.183 nan 8.150 nan 0.000 0.449 817 R N -1.047 119.409 120.500 -0.073 0.000 2.346 817 R HA 0.049 4.389 4.340 -0.001 0.000 0.199 817 R C -0.479 175.769 176.300 -0.087 0.000 1.015 817 R CA 1.176 57.225 56.100 -0.084 0.000 1.058 817 R CB -0.463 29.759 30.300 -0.130 0.000 0.921 817 R HN 0.365 nan 8.270 nan 0.000 0.475 818 N N 0.018 118.667 118.700 -0.085 0.000 2.466 818 N HA 0.167 4.906 4.740 -0.001 0.000 0.272 818 N C -1.747 173.744 175.510 -0.032 0.000 1.455 818 N CA -0.171 52.850 53.050 -0.048 0.000 0.875 818 N CB 1.974 40.437 38.487 -0.040 0.000 1.372 818 N HN -0.078 nan 8.380 nan 0.000 0.492 819 V N 1.579 121.459 119.914 -0.056 0.000 2.447 819 V HA 0.455 4.574 4.120 -0.001 0.000 0.292 819 V C -0.292 175.736 176.094 -0.110 0.000 1.021 819 V CA -0.721 61.535 62.300 -0.073 0.000 0.850 819 V CB 1.738 33.502 31.823 -0.099 0.000 1.005 819 V HN 0.078 nan 8.190 nan 0.000 0.426 820 L N 4.453 125.620 121.223 -0.094 0.000 2.360 820 L HA 0.664 5.004 4.340 -0.001 0.000 0.271 820 L C -0.294 176.474 176.870 -0.170 0.000 1.057 820 L CA -1.018 53.761 54.840 -0.102 0.000 0.803 820 L CB 1.877 43.902 42.059 -0.058 0.000 1.207 820 L HN 0.314 nan 8.230 nan 0.000 0.445 821 V N 1.788 121.590 119.914 -0.187 0.000 2.407 821 V HA 0.150 4.270 4.120 -0.001 0.000 0.278 821 V C 0.796 176.792 176.094 -0.162 0.000 1.037 821 V CA -0.388 61.732 62.300 -0.301 0.000 0.900 821 V CB 1.270 32.810 31.823 -0.471 0.000 0.983 821 V HN 0.776 nan 8.190 nan 0.000 0.459 822 K N 2.680 122.926 120.400 -0.258 0.000 2.242 822 K HA 0.123 4.443 4.320 -0.001 0.000 0.200 822 K C 0.666 177.158 176.600 -0.181 0.000 1.050 822 K CA 1.157 57.311 56.287 -0.222 0.000 0.981 822 K CB 0.506 32.687 32.500 -0.533 0.000 0.795 822 K HN 0.923 nan 8.250 nan 0.000 0.477 823 T N -4.031 110.289 114.554 -0.391 0.000 2.786 823 T HA 0.260 4.609 4.350 -0.001 0.000 0.316 823 T C -2.758 171.568 174.700 -0.624 0.000 1.503 823 T CA -1.344 60.426 62.100 -0.551 0.000 1.019 823 T CB 1.527 70.263 68.868 -0.220 0.000 1.415 823 T HN -0.267 nan 8.240 nan 0.000 0.496 824 P HA 0.198 nan 4.420 nan 0.000 0.236 824 P C 0.763 177.874 177.300 -0.314 0.000 1.172 824 P CA 1.259 64.075 63.100 -0.474 0.000 0.759 824 P CB -0.135 31.401 31.700 -0.273 0.000 0.843 825 Q N -1.277 118.382 119.800 -0.234 0.000 2.089 825 Q HA 0.221 4.560 4.340 -0.001 0.000 0.248 825 Q C -0.521 175.516 176.000 0.062 0.000 0.828 825 Q CA -0.348 55.360 55.803 -0.158 0.000 1.102 825 Q CB -0.791 27.818 28.738 -0.215 0.000 1.221 825 Q HN 0.436 nan 8.270 nan 0.000 0.455 826 H N -1.485 117.547 119.070 -0.064 0.000 3.163 826 H HA 0.536 5.092 4.556 -0.000 0.000 0.322 826 H C -1.187 174.081 175.328 -0.101 0.000 1.047 826 H CA -0.474 55.567 56.048 -0.011 0.000 1.418 826 H CB 1.648 31.381 29.762 -0.048 0.000 2.016 826 H HN 0.473 nan 8.280 nan 0.000 0.454 827 V N 1.891 121.997 119.914 0.319 0.000 3.141 827 V HA 0.752 4.872 4.120 -0.001 0.000 0.312 827 V C -1.270 174.954 176.094 0.217 0.000 1.157 827 V CA -0.986 61.336 62.300 0.037 0.000 1.041 827 V CB 2.156 33.838 31.823 -0.234 0.000 1.071 827 V HN 0.881 nan 8.190 nan 0.000 0.441 828 K N 1.133 121.567 120.400 0.057 0.000 2.557 828 K HA 0.632 4.952 4.320 -0.001 0.000 0.257 828 K C -1.345 175.278 176.600 0.039 0.000 0.933 828 K CA -0.877 55.465 56.287 0.091 0.000 0.820 828 K CB 2.092 34.629 32.500 0.062 0.000 1.330 828 K HN 0.687 nan 8.250 nan 0.000 0.432 829 I N 2.096 122.706 120.570 0.068 0.000 2.710 829 I HA 0.023 4.193 4.170 -0.001 0.000 0.286 829 I C 0.616 176.807 176.117 0.123 0.000 1.181 829 I CA 0.476 61.827 61.300 0.085 0.000 1.430 829 I CB 1.009 39.078 38.000 0.115 0.000 1.367 829 I HN 0.773 nan 8.210 nan 0.000 0.577 830 T N 2.007 116.652 114.554 0.151 0.000 2.742 830 T HA 0.249 4.598 4.350 -0.001 0.000 0.282 830 T C -0.073 174.746 174.700 0.198 0.000 1.025 830 T CA -0.279 61.901 62.100 0.133 0.000 1.020 830 T CB 1.092 69.986 68.868 0.043 0.000 1.317 830 T HN 0.773 nan 8.240 nan 0.000 0.538 831 D N -0.468 119.978 120.400 0.077 0.000 3.059 831 D HA -0.169 4.470 4.640 -0.001 0.000 0.213 831 D C -0.217 176.023 176.300 -0.100 0.000 1.144 831 D CA 0.847 54.850 54.000 0.005 0.000 0.975 831 D CB -1.569 39.252 40.800 0.035 0.000 1.125 831 D HN 0.463 nan 8.370 nan 0.000 0.412 832 F N 0.843 120.663 119.950 -0.216 0.000 2.590 832 F HA 0.319 4.845 4.527 -0.001 0.000 0.389 832 F C 1.634 177.284 175.800 -0.250 0.000 1.049 832 F CA 1.588 59.323 58.000 -0.443 0.000 1.199 832 F CB 0.377 39.199 39.000 -0.296 0.000 1.058 832 F HN 0.175 nan 8.300 nan 0.000 0.556 833 G N 4.963 113.015 108.800 -1.246 0.000 2.313 833 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.215 833 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.215 833 G C 1.036 175.640 174.900 -0.492 0.000 1.023 833 G CA 0.141 44.642 45.100 -0.997 0.000 0.626 833 G HN 0.697 nan 8.290 nan 0.000 0.503 834 L N 0.855 121.863 121.223 -0.359 0.000 1.944 834 L HA -0.039 4.301 4.340 -0.001 0.000 0.218 834 L C 3.447 180.196 176.870 -0.202 0.000 1.075 834 L CA 2.635 57.338 54.840 -0.230 0.000 0.767 834 L CB -0.976 40.984 42.059 -0.164 0.000 0.890 834 L HN 0.505 nan 8.230 nan 0.000 0.434 835 A N 0.322 123.030 122.820 -0.186 0.000 1.859 835 A HA -0.322 3.998 4.320 -0.001 0.000 0.217 835 A C 2.498 179.975 177.584 -0.178 0.000 1.198 835 A CA 3.001 54.944 52.037 -0.156 0.000 0.629 835 A CB -1.112 17.803 19.000 -0.142 0.000 0.830 835 A HN 0.403 nan 8.150 nan 0.000 0.446 836 K N -0.508 119.754 120.400 -0.230 0.000 2.520 836 K HA 0.124 4.444 4.320 -0.001 0.000 0.197 836 K C 1.777 178.263 176.600 -0.190 0.000 1.043 836 K CA 1.575 57.732 56.287 -0.216 0.000 0.944 836 K CB -1.101 31.244 32.500 -0.258 0.000 0.770 836 K HN 0.702 nan 8.250 nan 0.000 0.480 837 L N -1.398 119.709 121.223 -0.194 0.000 2.354 837 L HA 0.255 4.595 4.340 -0.001 0.000 0.212 837 L C 1.639 178.435 176.870 -0.123 0.000 1.091 837 L CA 0.441 55.182 54.840 -0.165 0.000 0.828 837 L CB 0.215 42.165 42.059 -0.182 0.000 0.973 837 L HN 0.351 nan 8.230 nan 0.000 0.461 838 L N -0.941 120.214 121.223 -0.113 0.000 2.541 838 L HA 0.457 4.796 4.340 -0.001 0.000 0.189 838 L C 1.446 178.273 176.870 -0.072 0.000 1.374 838 L CA -0.066 54.723 54.840 -0.084 0.000 2.938 838 L CB -1.324 40.689 42.059 -0.077 0.000 2.789 838 L HN 0.061 nan 8.230 nan 0.000 1.068 852 V N 0.770 120.717 119.914 0.056 0.000 2.709 852 V HA 0.574 4.693 4.120 -0.001 0.000 0.308 852 V C -2.249 173.918 176.094 0.122 0.000 1.062 852 V CA -1.666 60.683 62.300 0.081 0.000 0.901 852 V CB 1.343 33.217 31.823 0.086 0.000 1.003 852 V HN 0.746 nan 8.190 nan 0.000 0.425 853 P HA 0.191 nan 4.420 nan 0.000 0.232 853 P C 1.166 178.669 177.300 0.339 0.000 1.738 853 P CA -0.135 63.132 63.100 0.277 0.000 0.948 853 P CB 0.193 32.023 31.700 0.217 0.000 1.943 854 I N 0.979 121.677 120.570 0.213 0.000 2.185 854 I HA -0.250 3.919 4.170 -0.001 0.000 0.246 854 I C 1.757 177.949 176.117 0.125 0.000 1.088 854 I CA 1.643 63.016 61.300 0.121 0.000 1.347 854 I CB -1.023 37.000 38.000 0.039 0.000 1.041 854 I HN 0.247 nan 8.210 nan 0.000 0.415 855 K N -1.135 119.374 120.400 0.181 0.000 2.551 855 K HA -0.114 4.206 4.320 -0.001 0.000 0.192 855 K C 1.422 177.979 176.600 -0.072 0.000 1.027 855 K CA 0.371 56.677 56.287 0.032 0.000 1.059 855 K CB 0.066 32.533 32.500 -0.054 0.000 0.831 855 K HN 0.473 nan 8.250 nan 0.000 0.508 856 W N -0.068 121.363 121.300 0.218 0.000 2.661 856 W HA 0.260 4.920 4.660 -0.001 0.000 0.288 856 W C 0.225 176.919 176.519 0.291 0.000 1.014 856 W CA -0.415 57.105 57.345 0.292 0.000 1.396 856 W CB 0.389 29.992 29.460 0.239 0.000 0.963 856 W HN -0.018 nan 8.180 nan 0.000 0.584 857 M N 0.880 120.660 119.600 0.300 0.000 2.242 857 M HA 0.344 4.823 4.480 -0.001 0.000 0.344 857 M C 0.632 176.628 176.300 -0.507 0.000 1.140 857 M CA 0.073 55.387 55.300 0.023 0.000 1.160 857 M CB 1.014 33.622 32.600 0.014 0.000 1.491 857 M HN -0.244 nan 8.290 nan 0.000 0.459 858 A N 1.873 124.157 122.820 -0.894 0.000 2.304 858 A HA 0.283 4.603 4.320 -0.001 0.000 0.271 858 A C 0.764 177.709 177.584 -1.064 0.000 1.091 858 A CA -0.642 50.268 52.037 -1.878 0.000 0.812 858 A CB 0.333 18.689 19.000 -1.073 0.000 1.056 858 A HN 0.936 nan 8.150 nan 0.000 0.489 859 L N 0.792 121.363 121.223 -1.087 0.000 2.051 859 L HA -0.220 4.120 4.340 -0.001 0.000 0.214 859 L C 2.593 179.252 176.870 -0.351 0.000 1.076 859 L CA 2.877 57.414 54.840 -0.505 0.000 0.758 859 L CB -0.784 41.100 42.059 -0.293 0.000 0.890 859 L HN 0.906 nan 8.230 nan 0.000 0.433 860 E N -1.427 118.586 120.200 -0.311 0.000 2.077 860 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 860 E C 1.944 178.398 176.600 -0.242 0.000 0.989 860 E CA 1.596 57.898 56.400 -0.165 0.000 0.800 860 E CB -0.768 28.868 29.700 -0.106 0.000 0.746 860 E HN 0.526 nan 8.360 nan 0.000 0.452 861 S N 1.589 117.048 115.700 -0.402 0.000 2.356 861 S HA -0.067 4.402 4.470 -0.001 0.000 0.223 861 S C 2.216 176.607 174.600 -0.347 0.000 1.032 861 S CA 1.272 59.137 58.200 -0.558 0.000 1.005 861 S CB -0.362 62.372 63.200 -0.777 0.000 0.867 861 S HN 0.241 nan 8.310 nan 0.000 0.449 862 I N 1.311 121.698 120.570 -0.306 0.000 2.208 862 I HA -0.202 3.968 4.170 -0.001 0.000 0.245 862 I C 1.990 177.959 176.117 -0.247 0.000 1.097 862 I CA 1.304 62.468 61.300 -0.226 0.000 1.363 862 I CB -0.365 37.498 38.000 -0.228 0.000 1.051 862 I HN 0.244 nan 8.210 nan 0.000 0.413 863 L N -0.825 120.186 121.223 -0.353 0.000 2.209 863 L HA -0.066 4.274 4.340 -0.001 0.000 0.207 863 L C 1.699 178.136 176.870 -0.723 0.000 1.094 863 L CA 0.855 55.358 54.840 -0.563 0.000 0.790 863 L CB -0.329 41.279 42.059 -0.753 0.000 0.932 863 L HN 0.370 nan 8.230 nan 0.000 0.447 864 H N -1.035 117.966 119.070 -0.115 0.000 3.078 864 H HA 0.274 4.829 4.556 -0.000 0.000 0.263 864 H C -0.044 175.228 175.328 -0.093 0.000 1.177 864 H CA -0.349 55.645 56.048 -0.090 0.000 1.128 864 H CB 0.775 30.486 29.762 -0.085 0.000 1.623 864 H HN 0.033 nan 8.280 nan 0.000 0.592 865 R N 0.769 121.224 120.500 -0.075 0.000 3.264 865 R HA -0.127 4.213 4.340 -0.001 0.000 0.251 865 R C -0.536 175.707 176.300 -0.094 0.000 0.971 865 R CA 0.307 56.367 56.100 -0.065 0.000 0.658 865 R CB -2.653 27.698 30.300 0.085 0.000 1.095 865 R HN 0.416 nan 8.270 nan 0.000 0.443 866 I N 0.992 121.393 120.570 -0.281 0.000 2.377 866 I HA 0.336 4.506 4.170 -0.001 0.000 0.293 866 I C -0.057 175.793 176.117 -0.445 0.000 0.987 866 I CA -0.740 60.446 61.300 -0.190 0.000 1.185 866 I CB 1.219 39.156 38.000 -0.105 0.000 1.341 866 I HN -0.029 nan 8.210 nan 0.000 0.455 867 Y N 3.619 123.921 120.300 0.004 0.000 2.373 867 Y HA 0.524 5.074 4.550 -0.001 0.000 0.336 867 Y C 0.285 176.172 175.900 -0.023 0.000 0.979 867 Y CA -0.661 57.445 58.100 0.010 0.000 1.080 867 Y CB 2.293 40.770 38.460 0.029 0.000 1.190 867 Y HN 0.560 nan 8.280 nan 0.000 0.446 868 T N -2.738 111.874 114.554 0.096 0.000 2.841 868 T HA 0.265 4.615 4.350 -0.001 0.000 0.296 868 T C 0.365 175.073 174.700 0.013 0.000 1.166 868 T CA -0.814 61.266 62.100 -0.033 0.000 1.007 868 T CB 1.162 70.029 68.868 -0.002 0.000 1.253 868 T HN 0.677 nan 8.240 nan 0.000 0.511 869 H N 0.160 119.351 119.070 0.202 0.000 2.489 869 H HA -0.059 4.497 4.556 -0.001 0.000 0.295 869 H C 1.864 177.314 175.328 0.204 0.000 1.082 869 H CA 1.402 57.612 56.048 0.269 0.000 1.295 869 H CB 0.073 29.983 29.762 0.246 0.000 1.380 869 H HN 0.453 nan 8.280 nan 0.000 0.548 870 Q N 0.494 120.415 119.800 0.201 0.000 2.083 870 Q HA -0.073 4.267 4.340 -0.001 0.000 0.198 870 Q C 2.601 178.709 176.000 0.180 0.000 0.969 870 Q CA 1.345 57.223 55.803 0.125 0.000 0.838 870 Q CB -0.321 28.473 28.738 0.094 0.000 0.900 870 Q HN 0.577 nan 8.270 nan 0.000 0.436 871 S N 0.514 116.318 115.700 0.174 0.000 2.399 871 S HA -0.144 4.325 4.470 -0.001 0.000 0.231 871 S C 1.423 176.227 174.600 0.341 0.000 1.022 871 S CA 1.360 59.669 58.200 0.182 0.000 0.983 871 S CB -0.168 63.060 63.200 0.046 0.000 0.803 871 S HN 0.148 nan 8.310 nan 0.000 0.480 872 D N 1.484 122.113 120.400 0.382 0.000 2.144 872 D HA 0.000 4.640 4.640 -0.001 0.000 0.200 872 D C 2.003 178.633 176.300 0.550 0.000 0.978 872 D CA 0.828 55.137 54.000 0.514 0.000 0.833 872 D CB -0.505 40.667 40.800 0.621 0.000 0.961 872 D HN 0.307 nan 8.370 nan 0.000 0.470 873 V N 0.819 120.890 119.914 0.262 0.000 2.469 873 V HA -0.216 3.903 4.120 -0.001 0.000 0.251 873 V C 2.094 178.363 176.094 0.291 0.000 1.064 873 V CA 1.234 63.493 62.300 -0.069 0.000 1.066 873 V CB -0.461 31.143 31.823 -0.365 0.000 0.667 873 V HN 0.426 nan 8.190 nan 0.000 0.461 874 W N 1.239 122.667 121.300 0.212 0.000 2.354 874 W HA -0.198 4.462 4.660 -0.001 0.000 0.315 874 W C 2.560 179.369 176.519 0.485 0.000 1.206 874 W CA 2.149 59.699 57.345 0.341 0.000 1.290 874 W CB -0.674 28.972 29.460 0.310 0.000 1.152 874 W HN 0.339 nan 8.180 nan 0.000 0.489 875 S N 0.063 116.278 115.700 0.859 0.000 2.370 875 S HA -0.293 4.177 4.470 -0.001 0.000 0.226 875 S C 1.539 176.525 174.600 0.643 0.000 1.033 875 S CA 1.762 60.420 58.200 0.763 0.000 1.011 875 S CB -1.265 62.307 63.200 0.620 0.000 0.852 875 S HN 0.446 nan 8.310 nan 0.000 0.457 876 Y N 2.635 123.213 120.300 0.463 0.000 2.207 876 Y HA -0.165 4.385 4.550 -0.000 0.000 0.287 876 Y C 2.324 178.421 175.900 0.329 0.000 1.156 876 Y CA 1.285 59.615 58.100 0.385 0.000 1.182 876 Y CB -0.964 37.764 38.460 0.446 0.000 0.979 876 Y HN 0.211 nan 8.280 nan 0.000 0.521 877 G N -0.081 108.991 108.800 0.453 0.000 2.514 877 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.217 877 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.217 877 G C 1.678 176.857 174.900 0.465 0.000 1.198 877 G CA 2.010 47.233 45.100 0.205 0.000 0.780 877 G HN 0.369 nan 8.290 nan 0.000 0.565 878 V N 0.971 121.296 119.914 0.685 0.000 2.287 878 V HA -0.227 3.893 4.120 -0.001 0.000 0.248 878 V C 3.148 179.524 176.094 0.469 0.000 1.053 878 V CA 2.474 65.071 62.300 0.495 0.000 1.027 878 V CB -1.275 30.670 31.823 0.204 0.000 0.646 878 V HN 0.422 nan 8.190 nan 0.000 0.447 879 T N 0.082 114.886 114.554 0.417 0.000 2.699 879 T HA -0.192 4.158 4.350 -0.001 0.000 0.268 879 T C 1.881 176.644 174.700 0.105 0.000 1.036 879 T CA 1.759 64.025 62.100 0.277 0.000 1.147 879 T CB -0.345 68.602 68.868 0.131 0.000 0.862 879 T HN 0.304 nan 8.240 nan 0.000 0.446 880 V N -0.291 119.609 119.914 -0.025 0.000 2.759 880 V HA -0.101 4.018 4.120 -0.001 0.000 0.256 880 V C 1.876 178.039 176.094 0.116 0.000 1.080 880 V CA 1.021 63.275 62.300 -0.076 0.000 1.101 880 V CB -0.564 31.180 31.823 -0.131 0.000 0.698 880 V HN 0.615 nan 8.190 nan 0.000 0.477 881 W N 1.211 122.566 121.300 0.092 0.000 2.407 881 W HA -0.073 4.587 4.660 -0.001 0.000 0.305 881 W C 2.276 178.825 176.519 0.050 0.000 1.196 881 W CA 1.628 59.043 57.345 0.116 0.000 1.311 881 W CB -0.129 29.439 29.460 0.181 0.000 1.135 881 W HN 0.256 nan 8.180 nan 0.000 0.514 882 E N 0.363 120.659 120.200 0.160 0.000 2.026 882 E HA -0.320 4.029 4.350 -0.001 0.000 0.206 882 E C 2.201 178.723 176.600 -0.129 0.000 1.028 882 E CA 2.445 58.844 56.400 -0.002 0.000 0.845 882 E CB -1.054 28.785 29.700 0.232 0.000 0.772 882 E HN 0.266 nan 8.360 nan 0.000 0.462 883 L N 0.269 121.470 121.223 -0.035 0.000 2.010 883 L HA -0.284 4.056 4.340 -0.001 0.000 0.219 883 L C 2.680 179.382 176.870 -0.280 0.000 1.077 883 L CA 1.115 55.924 54.840 -0.053 0.000 0.773 883 L CB -0.663 41.415 42.059 0.030 0.000 0.892 883 L HN 0.288 nan 8.230 nan 0.000 0.436 884 M N -0.273 119.143 119.600 -0.306 0.000 2.279 884 M HA -0.100 4.380 4.480 -0.001 0.000 0.264 884 M C 1.806 177.743 176.300 -0.606 0.000 1.062 884 M CA 1.793 56.835 55.300 -0.430 0.000 1.099 884 M CB -1.444 31.027 32.600 -0.215 0.000 1.394 884 M HN 0.459 nan 8.290 nan 0.000 0.426 885 T N -3.506 110.696 114.554 -0.586 0.000 3.258 885 T HA 0.257 4.607 4.350 -0.001 0.000 0.259 885 T C 0.226 174.816 174.700 -0.184 0.000 0.963 885 T CA -0.595 61.220 62.100 -0.475 0.000 0.919 885 T CB -1.235 67.140 68.868 -0.821 0.000 1.110 885 T HN 0.179 nan 8.240 nan 0.000 0.550 886 F N 1.588 121.477 119.950 -0.103 0.000 2.974 886 F HA -0.142 4.385 4.527 -0.001 0.000 0.245 886 F C 1.531 177.324 175.800 -0.012 0.000 0.996 886 F CA 1.216 59.210 58.000 -0.009 0.000 0.832 886 F CB -2.064 36.940 39.000 0.006 0.000 0.729 886 F HN 0.755 nan 8.300 nan 0.000 0.780 887 G N -1.208 107.626 108.800 0.056 0.000 2.138 887 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.193 887 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.193 887 G C 0.298 175.213 174.900 0.025 0.000 0.998 887 G CA -0.125 45.016 45.100 0.068 0.000 0.668 887 G HN 0.580 nan 8.290 nan 0.000 0.516 888 S N -0.115 115.517 115.700 -0.113 0.000 2.589 888 S HA 0.420 4.889 4.470 -0.001 0.000 0.265 888 S C 0.573 175.214 174.600 0.068 0.000 1.342 888 S CA 0.093 58.240 58.200 -0.090 0.000 1.005 888 S CB 0.867 63.889 63.200 -0.295 0.000 0.909 888 S HN 0.445 nan 8.310 nan 0.000 0.555 889 K N 2.815 123.315 120.400 0.166 0.000 2.253 889 K HA 0.295 4.615 4.320 -0.001 0.000 0.277 889 K C -2.434 174.336 176.600 0.284 0.000 1.053 889 K CA -1.824 54.604 56.287 0.235 0.000 0.892 889 K CB 0.620 33.227 32.500 0.179 0.000 1.102 889 K HN 0.390 nan 8.250 nan 0.000 0.469 890 P HA -0.131 nan 4.420 nan 0.000 0.265 890 P C -0.772 176.361 177.300 -0.278 0.000 1.193 890 P CA 0.345 63.273 63.100 -0.285 0.000 0.765 890 P CB 0.186 31.484 31.700 -0.669 0.000 0.823 891 Y N -1.340 118.793 120.300 -0.277 0.000 3.225 891 Y HA -0.257 4.292 4.550 -0.001 0.000 0.211 891 Y C 0.861 176.718 175.900 -0.070 0.000 1.223 891 Y CA 0.375 58.360 58.100 -0.191 0.000 1.284 891 Y CB -2.292 36.032 38.460 -0.227 0.000 1.367 891 Y HN 0.393 nan 8.280 nan 0.000 0.566 892 D N 0.681 121.124 120.400 0.073 0.000 2.450 892 D HA 0.318 4.958 4.640 -0.001 0.000 0.247 892 D C 1.266 177.611 176.300 0.076 0.000 1.162 892 D CA 2.050 56.104 54.000 0.090 0.000 0.879 892 D CB 0.757 41.617 40.800 0.100 0.000 1.163 892 D HN 0.608 nan 8.370 nan 0.000 0.472 893 G N 3.540 112.381 108.800 0.069 0.000 2.308 893 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.221 893 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.221 893 G C 0.622 175.547 174.900 0.042 0.000 1.032 893 G CA 0.057 45.188 45.100 0.052 0.000 0.623 893 G HN 0.565 nan 8.290 nan 0.000 0.506 894 I N 3.580 124.179 120.570 0.049 0.000 2.396 894 I HA 0.300 4.469 4.170 -0.001 0.000 0.289 894 I C -1.813 174.309 176.117 0.008 0.000 1.056 894 I CA -1.873 59.440 61.300 0.021 0.000 1.365 894 I CB 1.047 39.054 38.000 0.013 0.000 1.407 894 I HN -0.057 nan 8.210 nan 0.000 0.509 895 P HA -0.013 nan 4.420 nan 0.000 0.267 895 P C 0.386 177.670 177.300 -0.026 0.000 1.200 895 P CA 0.057 63.154 63.100 -0.004 0.000 0.772 895 P CB 0.864 32.559 31.700 -0.008 0.000 0.855 896 A N 2.826 125.639 122.820 -0.011 0.000 1.851 896 A HA -0.203 4.117 4.320 -0.001 0.000 0.216 896 A C 2.209 179.760 177.584 -0.056 0.000 1.195 896 A CA 2.372 54.393 52.037 -0.028 0.000 0.622 896 A CB -1.890 17.116 19.000 0.010 0.000 0.831 896 A HN 0.617 nan 8.150 nan 0.000 0.444 897 S N -0.624 115.054 115.700 -0.037 0.000 2.484 897 S HA -0.213 4.257 4.470 -0.001 0.000 0.250 897 S C 1.378 175.941 174.600 -0.062 0.000 0.995 897 S CA 1.796 59.969 58.200 -0.045 0.000 0.967 897 S CB -0.368 62.815 63.200 -0.029 0.000 0.752 897 S HN 0.672 nan 8.310 nan 0.000 0.517 898 E N -0.541 119.615 120.200 -0.074 0.000 2.489 898 E HA 0.187 4.537 4.350 -0.001 0.000 0.204 898 E C 1.315 177.838 176.600 -0.129 0.000 1.006 898 E CA -0.111 56.238 56.400 -0.084 0.000 0.936 898 E CB 0.189 29.850 29.700 -0.065 0.000 1.002 898 E HN 0.445 nan 8.360 nan 0.000 0.488 899 I N 1.510 121.975 120.570 -0.174 0.000 2.127 899 I HA -0.302 3.867 4.170 -0.001 0.000 0.241 899 I C 2.696 178.671 176.117 -0.237 0.000 1.075 899 I CA 1.563 62.693 61.300 -0.284 0.000 1.334 899 I CB -1.561 36.230 38.000 -0.347 0.000 1.040 899 I HN 0.129 nan 8.210 nan 0.000 0.405 900 S N 1.088 116.681 115.700 -0.178 0.000 2.372 900 S HA -0.237 4.232 4.470 -0.001 0.000 0.227 900 S C 2.182 176.711 174.600 -0.118 0.000 1.044 900 S CA 2.032 60.142 58.200 -0.150 0.000 1.050 900 S CB -0.934 62.183 63.200 -0.138 0.000 0.901 900 S HN 0.461 nan 8.310 nan 0.000 0.447 901 S N 3.420 119.057 115.700 -0.106 0.000 2.359 901 S HA -0.120 4.349 4.470 -0.001 0.000 0.222 901 S C 2.052 176.607 174.600 -0.075 0.000 1.038 901 S CA 1.652 59.805 58.200 -0.078 0.000 1.051 901 S CB -1.028 62.130 63.200 -0.069 0.000 0.944 901 S HN 0.832 nan 8.310 nan 0.000 0.433 902 I N -0.245 120.265 120.570 -0.101 0.000 2.454 902 I HA -0.122 4.048 4.170 -0.001 0.000 0.254 902 I C 2.051 178.120 176.117 -0.080 0.000 1.156 902 I CA 1.274 62.519 61.300 -0.091 0.000 1.433 902 I CB -0.223 37.703 38.000 -0.123 0.000 1.082 902 I HN 0.119 nan 8.210 nan 0.000 0.432 903 L N 1.512 122.675 121.223 -0.101 0.000 2.044 903 L HA -0.098 4.242 4.340 -0.001 0.000 0.205 903 L C 2.560 179.439 176.870 0.014 0.000 1.075 903 L CA 1.833 56.651 54.840 -0.038 0.000 0.747 903 L CB -0.915 41.122 42.059 -0.038 0.000 0.903 903 L HN 0.315 nan 8.230 nan 0.000 0.435 904 E N -0.471 119.724 120.200 -0.009 0.000 2.110 904 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 904 E C 2.004 178.609 176.600 0.009 0.000 0.988 904 E CA 1.343 57.747 56.400 0.006 0.000 0.804 904 E CB -0.243 29.449 29.700 -0.013 0.000 0.745 904 E HN 0.488 nan 8.360 nan 0.000 0.458 905 K N 0.725 121.123 120.400 -0.004 0.000 2.574 905 K HA 0.029 4.349 4.320 -0.001 0.000 0.193 905 K C 1.360 177.967 176.600 0.012 0.000 1.035 905 K CA 0.963 57.251 56.287 0.000 0.000 0.982 905 K CB -1.043 31.451 32.500 -0.009 0.000 0.795 905 K HN 0.380 nan 8.250 nan 0.000 0.491 906 G N 0.152 108.966 108.800 0.022 0.000 2.132 906 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.234 906 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.234 906 G C -0.243 174.678 174.900 0.034 0.000 0.989 906 G CA 0.115 45.236 45.100 0.034 0.000 0.676 906 G HN 0.528 nan 8.290 nan 0.000 0.522 907 E N 0.366 120.578 120.200 0.020 0.000 2.343 907 E HA 0.672 5.021 4.350 -0.001 0.000 0.269 907 E C 0.747 177.360 176.600 0.021 0.000 1.047 907 E CA -0.073 56.338 56.400 0.019 0.000 0.874 907 E CB 1.099 30.795 29.700 -0.006 0.000 1.033 907 E HN 0.408 nan 8.360 nan 0.000 0.409 908 R N 0.989 121.505 120.500 0.027 0.000 2.734 908 R HA 0.395 4.735 4.340 -0.001 0.000 0.271 908 R C -0.274 175.923 176.300 -0.171 0.000 1.021 908 R CA -0.919 55.139 56.100 -0.070 0.000 0.893 908 R CB 0.707 31.029 30.300 0.038 0.000 1.244 908 R HN 0.385 nan 8.270 nan 0.000 0.464 909 L N 3.500 124.343 121.223 -0.633 0.000 2.506 909 L HA 0.154 4.494 4.340 -0.001 0.000 0.281 909 L C -1.509 175.270 176.870 -0.151 0.000 1.228 909 L CA -1.093 53.249 54.840 -0.830 0.000 0.850 909 L CB 0.009 40.951 42.059 -1.861 0.000 1.110 909 L HN 0.264 nan 8.230 nan 0.000 0.496 910 P HA -0.022 nan 4.420 nan 0.000 0.274 910 P C -1.123 176.159 177.300 -0.030 0.000 1.237 910 P CA -0.585 62.549 63.100 0.057 0.000 0.793 910 P CB 0.661 32.398 31.700 0.062 0.000 0.977 911 Q N 2.083 121.504 119.800 -0.631 0.000 2.255 911 Q HA 0.140 4.480 4.340 -0.001 0.000 0.280 911 Q C -2.032 173.824 176.000 -0.240 0.000 1.068 911 Q CA -1.380 53.823 55.803 -1.000 0.000 0.911 911 Q CB -0.223 27.896 28.738 -1.032 0.000 1.157 911 Q HN 0.281 nan 8.270 nan 0.000 0.380 912 P HA 0.036 nan 4.420 nan 0.000 0.269 912 P C -2.250 175.015 177.300 -0.059 0.000 1.209 912 P CA -0.992 62.076 63.100 -0.054 0.000 0.776 912 P CB 0.581 32.214 31.700 -0.112 0.000 0.876 913 P HA -0.175 nan 4.420 nan 0.000 0.215 913 P C 1.198 178.502 177.300 0.007 0.000 1.157 913 P CA 1.403 64.499 63.100 -0.007 0.000 0.874 913 P CB -0.461 31.251 31.700 0.021 0.000 0.790 914 I N -4.512 116.071 120.570 0.021 0.000 3.334 914 I HA 0.027 4.197 4.170 -0.001 0.000 0.282 914 I C -0.047 176.083 176.117 0.021 0.000 1.313 914 I CA 0.209 61.530 61.300 0.035 0.000 1.396 914 I CB -1.086 36.949 38.000 0.058 0.000 1.054 914 I HN -0.177 nan 8.210 nan 0.000 0.495 915 C N 2.932 122.241 119.300 0.015 0.000 2.307 915 C HA 0.442 4.902 4.460 -0.001 0.000 0.340 915 C C 1.457 176.481 174.990 0.057 0.000 1.275 915 C CA -0.451 58.599 59.018 0.054 0.000 1.811 915 C CB 0.419 28.210 27.740 0.086 0.000 2.372 915 C HN 0.586 nan 8.230 nan 0.000 0.531 916 T N 0.439 115.035 114.554 0.071 0.000 2.726 916 T HA 0.159 4.509 4.350 -0.001 0.000 0.294 916 T C 1.120 175.874 174.700 0.089 0.000 1.013 916 T CA -0.367 61.760 62.100 0.045 0.000 0.996 916 T CB 0.422 69.291 68.868 0.002 0.000 1.016 916 T HN 0.429 nan 8.240 nan 0.000 0.529 917 I N 0.726 121.340 120.570 0.073 0.000 2.614 917 I HA 0.006 4.176 4.170 -0.001 0.000 0.258 917 I C 1.497 177.681 176.117 0.112 0.000 1.189 917 I CA 1.097 62.468 61.300 0.118 0.000 1.462 917 I CB -0.945 37.104 38.000 0.082 0.000 1.092 917 I HN 0.691 nan 8.210 nan 0.000 0.442 918 D N -0.330 120.122 120.400 0.086 0.000 2.104 918 D HA -0.186 4.453 4.640 -0.001 0.000 0.194 918 D C 2.324 178.686 176.300 0.102 0.000 0.994 918 D CA 1.842 55.901 54.000 0.100 0.000 0.830 918 D CB -0.249 40.658 40.800 0.179 0.000 0.959 918 D HN 0.237 nan 8.370 nan 0.000 0.452 919 V N 0.036 120.047 119.914 0.160 0.000 2.323 919 V HA -0.227 3.893 4.120 -0.001 0.000 0.244 919 V C 2.001 178.186 176.094 0.152 0.000 1.041 919 V CA 1.172 63.566 62.300 0.156 0.000 1.025 919 V CB -0.685 31.278 31.823 0.233 0.000 0.656 919 V HN 0.219 nan 8.190 nan 0.000 0.451 920 Y N 0.453 120.782 120.300 0.049 0.000 2.315 920 Y HA -0.231 4.319 4.550 -0.001 0.000 0.288 920 Y C 2.363 178.242 175.900 -0.035 0.000 1.154 920 Y CA 1.406 59.529 58.100 0.038 0.000 1.229 920 Y CB -0.334 38.167 38.460 0.067 0.000 0.980 920 Y HN 0.189 nan 8.280 nan 0.000 0.540 921 M N -1.035 118.497 119.600 -0.113 0.000 2.200 921 M HA -0.172 4.307 4.480 -0.001 0.000 0.265 921 M C 2.057 178.183 176.300 -0.290 0.000 1.066 921 M CA 1.526 56.683 55.300 -0.237 0.000 1.127 921 M CB -0.351 32.181 32.600 -0.114 0.000 1.379 921 M HN 0.223 nan 8.290 nan 0.000 0.420 922 I N 0.134 120.565 120.570 -0.230 0.000 2.226 922 I HA -0.304 3.866 4.170 -0.001 0.000 0.245 922 I C 2.429 178.330 176.117 -0.361 0.000 1.100 922 I CA 1.300 62.442 61.300 -0.263 0.000 1.374 922 I CB -0.523 37.315 38.000 -0.271 0.000 1.057 922 I HN 0.329 nan 8.210 nan 0.000 0.413 923 M N 0.399 119.760 119.600 -0.398 0.000 2.080 923 M HA -0.175 4.305 4.480 -0.001 0.000 0.260 923 M C 2.476 177.913 176.300 -1.439 0.000 1.068 923 M CA 1.628 56.471 55.300 -0.762 0.000 1.109 923 M CB -0.693 31.598 32.600 -0.515 0.000 1.342 923 M HN 0.082 nan 8.290 nan 0.000 0.405 924 V N 0.554 119.841 119.914 -1.046 0.000 2.287 924 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 924 V C 2.392 178.129 176.094 -0.595 0.000 1.053 924 V CA 1.792 63.626 62.300 -0.777 0.000 1.027 924 V CB -0.832 30.665 31.823 -0.545 0.000 0.646 924 V HN 0.442 nan 8.190 nan 0.000 0.447 925 K N -0.585 119.530 120.400 -0.474 0.000 2.089 925 K HA -0.272 4.048 4.320 -0.001 0.000 0.210 925 K C 2.124 178.514 176.600 -0.350 0.000 1.048 925 K CA 2.071 58.165 56.287 -0.322 0.000 0.926 925 K CB -0.534 31.811 32.500 -0.258 0.000 0.714 925 K HN 0.547 nan 8.250 nan 0.000 0.448 926 C N -0.459 118.507 119.300 -0.556 0.000 2.422 926 C HA -0.083 4.377 4.460 -0.001 0.000 0.286 926 C C 1.320 176.016 174.990 -0.490 0.000 1.412 926 C CA -0.032 58.692 59.018 -0.490 0.000 1.786 926 C CB -0.890 26.510 27.740 -0.568 0.000 1.835 926 C HN 0.537 nan 8.230 nan 0.000 0.533 927 W N -0.023 120.921 121.300 -0.593 0.000 3.015 927 W HA 0.424 5.084 4.660 -0.000 0.000 0.429 927 W C 0.163 176.423 176.519 -0.431 0.000 0.976 927 W CA -1.011 55.620 57.345 -1.190 0.000 2.086 927 W CB -1.069 27.622 29.460 -1.281 0.000 1.125 927 W HN 0.250 nan 8.180 nan 0.000 0.721 928 M N 0.958 120.594 119.600 0.060 0.000 2.242 928 M HA 0.072 4.552 4.480 -0.001 0.000 0.344 928 M C 1.460 177.951 176.300 0.319 0.000 1.140 928 M CA -0.025 55.361 55.300 0.144 0.000 1.160 928 M CB 1.486 34.123 32.600 0.062 0.000 1.491 928 M HN -0.200 nan 8.290 nan 0.000 0.459 929 I N 0.478 121.197 120.570 0.247 0.000 2.286 929 I HA -0.176 3.994 4.170 -0.001 0.000 0.248 929 I C 0.812 177.026 176.117 0.161 0.000 1.115 929 I CA 1.202 62.637 61.300 0.225 0.000 1.392 929 I CB -1.080 36.999 38.000 0.131 0.000 1.065 929 I HN 0.686 nan 8.210 nan 0.000 0.418 930 D N 1.317 121.789 120.400 0.120 0.000 2.342 930 D HA 0.296 4.935 4.640 -0.001 0.000 0.260 930 D C 1.255 177.611 176.300 0.095 0.000 1.278 930 D CA 0.402 54.450 54.000 0.081 0.000 0.910 930 D CB 1.222 42.053 40.800 0.051 0.000 1.079 930 D HN 0.177 nan 8.370 nan 0.000 0.496 931 A N 4.375 127.247 122.820 0.086 0.000 1.884 931 A HA -0.247 4.073 4.320 -0.001 0.000 0.219 931 A C 1.787 179.407 177.584 0.061 0.000 1.197 931 A CA 1.585 53.675 52.037 0.089 0.000 0.637 931 A CB -0.425 18.610 19.000 0.058 0.000 0.827 931 A HN 0.683 nan 8.150 nan 0.000 0.450 932 D N -0.326 120.097 120.400 0.039 0.000 2.403 932 D HA -0.030 4.610 4.640 -0.001 0.000 0.227 932 D C 1.637 177.942 176.300 0.009 0.000 0.995 932 D CA 1.095 55.107 54.000 0.021 0.000 0.928 932 D CB -0.022 40.788 40.800 0.016 0.000 0.887 932 D HN 0.420 nan 8.370 nan 0.000 0.529 933 S N -0.316 115.394 115.700 0.017 0.000 2.492 933 S HA 0.080 4.550 4.470 -0.001 0.000 0.218 933 S C 0.844 175.430 174.600 -0.025 0.000 1.016 933 S CA -0.223 57.975 58.200 -0.003 0.000 0.916 933 S CB 0.802 64.007 63.200 0.008 0.000 0.791 933 S HN 0.195 nan 8.310 nan 0.000 0.513 934 R N 2.029 122.523 120.500 -0.010 0.000 2.643 934 R HA 0.225 4.565 4.340 -0.001 0.000 0.270 934 R C -2.582 173.662 176.300 -0.093 0.000 1.061 934 R CA -1.436 54.634 56.100 -0.050 0.000 1.107 934 R CB -0.265 30.040 30.300 0.008 0.000 0.999 934 R HN 0.120 nan 8.270 nan 0.000 0.460 935 P HA -0.032 nan 4.420 nan 0.000 0.273 935 P C -0.732 176.448 177.300 -0.200 0.000 1.258 935 P CA 0.097 63.099 63.100 -0.163 0.000 0.802 935 P CB 0.567 32.153 31.700 -0.190 0.000 1.040 936 K N -0.079 120.212 120.400 -0.182 0.000 2.203 936 K HA 0.293 4.613 4.320 -0.001 0.000 0.251 936 K C 1.090 177.571 176.600 -0.199 0.000 0.944 936 K CA -0.621 55.557 56.287 -0.181 0.000 0.829 936 K CB 0.449 32.902 32.500 -0.078 0.000 1.125 936 K HN 0.363 nan 8.250 nan 0.000 0.430 937 F N 1.445 121.346 119.950 -0.083 0.000 2.192 937 F HA -0.247 4.280 4.527 -0.001 0.000 0.301 937 F C 2.436 178.172 175.800 -0.107 0.000 1.079 937 F CA 1.335 59.257 58.000 -0.131 0.000 1.303 937 F CB 0.085 39.022 39.000 -0.106 0.000 1.024 937 F HN 0.532 nan 8.300 nan 0.000 0.494 938 R N 0.751 121.302 120.500 0.086 0.000 2.189 938 R HA -0.104 4.236 4.340 -0.001 0.000 0.218 938 R C 1.468 177.766 176.300 -0.003 0.000 1.074 938 R CA 1.531 57.651 56.100 0.035 0.000 0.991 938 R CB -0.567 29.742 30.300 0.014 0.000 0.883 938 R HN 0.315 nan 8.270 nan 0.000 0.457 939 E N 1.198 121.377 120.200 -0.034 0.000 2.051 939 E HA -0.038 4.311 4.350 -0.001 0.000 0.189 939 E C 2.150 178.705 176.600 -0.075 0.000 0.979 939 E CA 0.988 57.349 56.400 -0.064 0.000 0.803 939 E CB -0.056 29.590 29.700 -0.091 0.000 0.761 939 E HN 0.233 nan 8.360 nan 0.000 0.451 940 L N 1.077 122.251 121.223 -0.081 0.000 1.971 940 L HA -0.261 4.079 4.340 -0.001 0.000 0.215 940 L C 2.510 179.416 176.870 0.059 0.000 1.072 940 L CA 1.256 56.066 54.840 -0.050 0.000 0.758 940 L CB -0.618 41.391 42.059 -0.083 0.000 0.889 940 L HN 0.193 nan 8.230 nan 0.000 0.433 941 I N -0.045 120.570 120.570 0.076 0.000 2.143 941 I HA -0.392 3.778 4.170 -0.001 0.000 0.245 941 I C 2.475 178.627 176.117 0.058 0.000 1.068 941 I CA 1.809 63.164 61.300 0.092 0.000 1.326 941 I CB -0.480 37.549 38.000 0.048 0.000 1.028 941 I HN 0.250 nan 8.210 nan 0.000 0.412 942 I N 0.295 120.868 120.570 0.005 0.000 2.226 942 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 942 I C 2.484 178.566 176.117 -0.059 0.000 1.100 942 I CA 1.537 62.823 61.300 -0.024 0.000 1.374 942 I CB -0.499 37.478 38.000 -0.037 0.000 1.057 942 I HN 0.261 nan 8.210 nan 0.000 0.413 943 E N 0.680 120.812 120.200 -0.114 0.000 2.031 943 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 943 E C 2.105 178.554 176.600 -0.252 0.000 0.994 943 E CA 1.482 57.747 56.400 -0.226 0.000 0.800 943 E CB -0.105 29.387 29.700 -0.346 0.000 0.752 943 E HN 0.280 nan 8.360 nan 0.000 0.447 944 F N 0.763 120.667 119.950 -0.076 0.000 2.171 944 F HA -0.160 4.367 4.527 -0.000 0.000 0.300 944 F C 2.555 178.288 175.800 -0.112 0.000 1.090 944 F CA 0.935 58.882 58.000 -0.089 0.000 1.293 944 F CB -0.547 38.449 39.000 -0.007 0.000 1.013 944 F HN -0.076 nan 8.300 nan 0.000 0.486 945 S N -0.181 115.575 115.700 0.095 0.000 2.374 945 S HA -0.280 4.189 4.470 -0.001 0.000 0.227 945 S C 2.102 176.682 174.600 -0.034 0.000 1.037 945 S CA 1.625 59.838 58.200 0.021 0.000 1.024 945 S CB -0.363 62.841 63.200 0.006 0.000 0.861 945 S HN 0.351 nan 8.310 nan 0.000 0.456 946 K N 0.869 121.222 120.400 -0.078 0.000 2.002 946 K HA -0.038 4.282 4.320 -0.001 0.000 0.209 946 K C 2.192 178.661 176.600 -0.218 0.000 1.048 946 K CA 1.397 57.611 56.287 -0.122 0.000 0.930 946 K CB -0.243 32.176 32.500 -0.133 0.000 0.714 946 K HN 0.310 nan 8.250 nan 0.000 0.438 947 M N 0.411 119.771 119.600 -0.400 0.000 2.202 947 M HA -0.141 4.338 4.480 -0.001 0.000 0.262 947 M C 2.273 178.405 176.300 -0.279 0.000 1.063 947 M CA 1.601 56.444 55.300 -0.762 0.000 1.097 947 M CB -0.304 31.795 32.600 -0.834 0.000 1.382 947 M HN 0.260 nan 8.290 nan 0.000 0.413 948 A N 0.362 123.113 122.820 -0.114 0.000 2.019 948 A HA -0.145 4.175 4.320 -0.001 0.000 0.219 948 A C 2.112 179.681 177.584 -0.025 0.000 1.164 948 A CA 1.501 53.513 52.037 -0.041 0.000 0.644 948 A CB -0.581 18.405 19.000 -0.023 0.000 0.805 948 A HN 0.413 nan 8.150 nan 0.000 0.449 949 R N -1.062 119.418 120.500 -0.033 0.000 2.316 949 R HA -0.015 4.325 4.340 -0.001 0.000 0.202 949 R C -0.002 176.320 176.300 0.036 0.000 1.029 949 R CA 1.109 57.209 56.100 -0.000 0.000 1.018 949 R CB 0.162 30.460 30.300 -0.004 0.000 0.888 949 R HN 0.413 nan 8.270 nan 0.000 0.471 950 D N -1.382 119.061 120.400 0.072 0.000 3.404 950 D HA 0.053 4.693 4.640 -0.001 0.000 0.329 950 D C -1.941 174.484 176.300 0.208 0.000 1.421 950 D CA -1.346 52.735 54.000 0.135 0.000 0.742 950 D CB 0.533 41.444 40.800 0.186 0.000 1.290 950 D HN -0.142 nan 8.370 nan 0.000 0.600 951 P HA -0.285 nan 4.420 nan 0.000 0.222 951 P C 1.212 178.601 177.300 0.150 0.000 1.159 951 P CA 1.443 64.622 63.100 0.132 0.000 0.920 951 P CB 0.258 31.981 31.700 0.038 0.000 0.793 952 Q N -1.126 118.726 119.800 0.086 0.000 2.500 952 Q HA -0.100 4.240 4.340 -0.001 0.000 0.213 952 Q C 2.429 178.447 176.000 0.031 0.000 0.974 952 Q CA 0.514 56.346 55.803 0.049 0.000 0.918 952 Q CB -0.347 28.403 28.738 0.019 0.000 0.980 952 Q HN 0.344 nan 8.270 nan 0.000 0.505 953 R N -0.617 119.912 120.500 0.048 0.000 2.223 953 R HA -0.051 4.289 4.340 -0.001 0.000 0.198 953 R C 0.664 176.769 176.300 -0.325 0.000 0.984 953 R CA 0.740 56.756 56.100 -0.140 0.000 1.018 953 R CB 0.358 30.533 30.300 -0.209 0.000 0.945 953 R HN 0.240 nan 8.270 nan 0.000 0.479 954 Y N -0.305 120.004 120.300 0.015 0.000 2.535 954 Y HA 0.344 4.894 4.550 -0.001 0.000 0.266 954 Y C 0.323 176.241 175.900 0.030 0.000 1.088 954 Y CA -0.047 58.069 58.100 0.026 0.000 1.285 954 Y CB 0.859 39.343 38.460 0.040 0.000 1.166 954 Y HN -0.139 nan 8.280 nan 0.000 0.525 955 L N 1.020 122.335 121.223 0.153 0.000 2.376 955 L HA 0.514 4.853 4.340 -0.001 0.000 0.275 955 L C -1.252 175.649 176.870 0.053 0.000 0.987 955 L CA -0.877 54.016 54.840 0.088 0.000 0.828 955 L CB 2.290 44.390 42.059 0.068 0.000 1.249 955 L HN -0.328 nan 8.230 nan 0.000 0.409 956 V N 5.250 125.189 119.914 0.041 0.000 2.350 956 V HA 0.523 4.643 4.120 -0.001 0.000 0.276 956 V C 0.074 176.199 176.094 0.052 0.000 1.028 956 V CA -0.154 62.165 62.300 0.032 0.000 0.860 956 V CB 1.608 33.441 31.823 0.017 0.000 0.990 956 V HN 0.519 nan 8.190 nan 0.000 0.453 957 I N 3.196 123.797 120.570 0.051 0.000 2.894 957 I HA 0.358 4.527 4.170 -0.001 0.000 0.302 957 I C -0.544 175.590 176.117 0.029 0.000 1.188 957 I CA -1.026 60.317 61.300 0.072 0.000 1.014 957 I CB 2.532 40.605 38.000 0.121 0.000 1.242 957 I HN 0.350 nan 8.210 nan 0.000 0.430 958 Q N 3.530 123.338 119.800 0.014 0.000 2.301 958 Q HA 0.432 4.771 4.340 -0.001 0.000 0.262 958 Q C 0.307 176.297 176.000 -0.016 0.000 1.168 958 Q CA 0.421 56.219 55.803 -0.008 0.000 0.908 958 Q CB 0.292 29.017 28.738 -0.021 0.000 1.348 958 Q HN 0.912 nan 8.270 nan 0.000 0.441 959 G N 0.000 108.791 108.800 -0.015 0.000 5.446 959 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 959 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 959 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 959 G HN 0.000 nan 8.290 nan 0.000 0.925