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 2vj0_1_A DATA FIRST_RESID 693 DATA SEQUENCE ILAPLAPGSE DNFARFVCKN NGVLFENQLL QIGLKSEFRQ NLGRMFIFYG DATA SEQUENCE NKTSTQFLNF TPTLICADDL QTNLNLQTKP VDPTVDGGAQ VQQVINIECI DATA SEQUENCE SDFTEAPVLN IQFRYGGTFQ NVSVKLPITL NKFFQPTEMA SQDFFQRWKQ DATA SEQUENCE LSNPQQEVQN IFKAKHPMDT EITKAKIIGF GSALLEEVDP NPANFVGAGI DATA SEQUENCE IHTKTTQIGC LLRLEPNLQA QMYRLTLRTS KDTVSQRLCE LLSEQF 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 693 I HA 0.000 nan 4.170 nan 0.000 0.288 693 I C 0.000 176.080 176.117 -0.061 0.000 1.063 693 I CA 0.000 61.264 61.300 -0.059 0.000 1.566 693 I CB 0.000 37.964 38.000 -0.061 0.000 1.214 694 L N 3.060 124.250 121.223 -0.055 0.000 2.365 694 L HA 0.822 5.132 4.340 -0.050 0.000 0.273 694 L C 0.553 177.390 176.870 -0.054 0.000 1.000 694 L CA -0.795 54.010 54.840 -0.058 0.000 0.819 694 L CB 1.850 43.878 42.059 -0.052 0.000 1.284 694 L HN 0.870 nan 8.230 nan 0.000 0.418 695 A N 4.663 127.445 122.820 -0.062 0.000 2.445 695 A HA 0.492 4.782 4.320 -0.050 0.000 0.242 695 A C -2.199 175.359 177.584 -0.043 0.000 1.075 695 A CA -0.824 51.181 52.037 -0.053 0.000 0.777 695 A CB -0.495 18.465 19.000 -0.066 0.000 1.013 695 A HN 0.453 nan 8.150 nan 0.000 0.493 696 P HA 0.187 nan 4.420 nan 0.000 0.272 696 P C -0.400 176.890 177.300 -0.016 0.000 1.240 696 P CA -0.299 62.788 63.100 -0.021 0.000 0.791 696 P CB 0.370 32.064 31.700 -0.010 0.000 0.978 697 L N 0.480 121.695 121.223 -0.013 0.000 2.578 697 L HA 0.037 4.347 4.340 -0.050 0.000 0.279 697 L C 1.292 178.182 176.870 0.032 0.000 1.227 697 L CA -0.222 54.618 54.840 -0.001 0.000 0.900 697 L CB -0.351 41.703 42.059 -0.008 0.000 1.144 697 L HN 0.472 nan 8.230 nan 0.000 0.496 698 A N 6.389 129.247 122.820 0.062 0.000 2.520 698 A HA 0.328 4.618 4.320 -0.050 0.000 0.235 698 A C -2.081 175.585 177.584 0.137 0.000 1.065 698 A CA -0.989 51.131 52.037 0.139 0.000 0.764 698 A CB -0.511 18.660 19.000 0.286 0.000 1.002 698 A HN 0.510 nan 8.150 nan 0.000 0.502 699 P HA 0.264 nan 4.420 nan 0.000 0.265 699 P C 0.968 178.334 177.300 0.110 0.000 1.193 699 P CA 1.646 64.803 63.100 0.095 0.000 0.765 699 P CB 0.555 32.301 31.700 0.077 0.000 0.823 700 G N 2.171 111.027 108.800 0.093 0.000 2.179 700 G HA2 -0.336 3.594 3.960 -0.050 0.000 0.260 700 G HA3 -0.336 3.594 3.960 -0.050 0.000 0.260 700 G C 1.433 176.417 174.900 0.140 0.000 0.977 700 G CA 0.584 45.746 45.100 0.104 0.000 0.641 700 G HN 0.596 nan 8.290 nan 0.000 0.533 701 S N -0.034 115.751 115.700 0.143 0.000 2.359 701 S HA -0.166 4.274 4.470 -0.050 0.000 0.224 701 S C 2.047 176.746 174.600 0.165 0.000 1.035 701 S CA 2.288 60.583 58.200 0.158 0.000 1.018 701 S CB -0.125 63.136 63.200 0.101 0.000 0.876 701 S HN 0.627 nan 8.310 nan 0.000 0.448 702 E N 1.039 121.303 120.200 0.106 0.000 2.072 702 E HA -0.062 4.259 4.350 -0.050 0.000 0.190 702 E C 1.632 178.339 176.600 0.179 0.000 0.982 702 E CA 1.595 58.055 56.400 0.100 0.000 0.803 702 E CB -0.571 29.146 29.700 0.029 0.000 0.755 702 E HN 0.475 nan 8.360 nan 0.000 0.453 703 D N 0.171 120.655 120.400 0.140 0.000 2.104 703 D HA -0.154 4.456 4.640 -0.050 0.000 0.194 703 D C 1.587 177.996 176.300 0.181 0.000 0.994 703 D CA 1.023 55.105 54.000 0.135 0.000 0.830 703 D CB -0.352 40.508 40.800 0.099 0.000 0.959 703 D HN 0.173 nan 8.370 nan 0.000 0.452 704 N N -0.151 118.681 118.700 0.220 0.000 2.142 704 N HA -0.137 4.573 4.740 -0.050 0.000 0.186 704 N C 1.737 177.493 175.510 0.410 0.000 1.023 704 N CA 0.322 53.545 53.050 0.287 0.000 0.852 704 N CB -0.534 38.131 38.487 0.297 0.000 0.998 704 N HN 0.189 nan 8.380 nan 0.000 0.424 705 F N 2.015 122.093 119.950 0.214 0.000 2.120 705 F HA -0.222 4.275 4.527 -0.050 0.000 0.300 705 F C 2.187 178.118 175.800 0.218 0.000 1.095 705 F CA 1.606 59.729 58.000 0.205 0.000 1.249 705 F CB -0.319 38.749 39.000 0.112 0.000 0.995 705 F HN 0.041 nan 8.300 nan 0.000 0.480 706 A N 0.335 123.329 122.820 0.290 0.000 2.019 706 A HA -0.166 4.124 4.320 -0.050 0.000 0.219 706 A C 2.172 179.758 177.584 0.003 0.000 1.164 706 A CA 1.449 53.561 52.037 0.124 0.000 0.644 706 A CB -0.679 18.398 19.000 0.128 0.000 0.805 706 A HN 0.514 nan 8.150 nan 0.000 0.449 707 R N -2.063 118.447 120.500 0.015 0.000 2.307 707 R HA 0.090 4.400 4.340 -0.050 0.000 0.199 707 R C 0.087 176.173 176.300 -0.358 0.000 1.000 707 R CA 0.583 56.584 56.100 -0.165 0.000 1.023 707 R CB -0.138 30.037 30.300 -0.208 0.000 0.908 707 R HN 0.551 nan 8.270 nan 0.000 0.473 708 F N -1.151 118.711 119.950 -0.146 0.000 2.668 708 F HA 0.133 4.632 4.527 -0.046 0.000 0.301 708 F C 1.467 177.137 175.800 -0.217 0.000 1.106 708 F CA -0.235 57.669 58.000 -0.159 0.000 1.289 708 F CB 0.793 39.694 39.000 -0.164 0.000 1.006 708 F HN -0.246 nan 8.300 nan 0.000 0.535 709 V N -1.572 118.287 119.914 -0.093 0.000 2.379 709 V HA -0.198 3.892 4.120 -0.050 0.000 0.243 709 V C 1.638 177.712 176.094 -0.034 0.000 1.035 709 V CA 1.488 63.735 62.300 -0.089 0.000 1.035 709 V CB -0.058 31.748 31.823 -0.028 0.000 0.673 709 V HN 0.426 nan 8.190 nan 0.000 0.457 710 C N 0.353 119.635 119.300 -0.030 0.000 2.906 710 C HA 0.323 4.753 4.460 -0.050 0.000 0.274 710 C C 0.935 175.894 174.990 -0.051 0.000 1.257 710 C CA -0.532 58.480 59.018 -0.008 0.000 1.695 710 C CB -1.564 26.166 27.740 -0.018 0.000 1.958 710 C HN 0.664 nan 8.230 nan 0.000 0.619 711 K N -0.570 119.785 120.400 -0.075 0.000 2.495 711 K HA 0.455 4.745 4.320 -0.050 0.000 0.268 711 K C -0.439 176.169 176.600 0.014 0.000 1.008 711 K CA -0.597 55.652 56.287 -0.063 0.000 0.882 711 K CB 0.828 33.246 32.500 -0.137 0.000 1.443 711 K HN -0.278 nan 8.250 nan 0.000 0.447 712 N N -0.175 118.570 118.700 0.075 0.000 2.273 712 N HA 0.019 4.729 4.740 -0.050 0.000 0.192 712 N C -0.857 174.809 175.510 0.259 0.000 1.132 712 N CA 0.092 53.269 53.050 0.211 0.000 0.887 712 N CB 0.141 38.750 38.487 0.204 0.000 1.048 712 N HN 0.630 nan 8.380 nan 0.000 0.490 713 N N 0.441 119.220 118.700 0.132 0.000 2.372 713 N HA 0.590 5.300 4.740 -0.050 0.000 0.291 713 N C -0.359 175.203 175.510 0.087 0.000 1.024 713 N CA -0.108 53.026 53.050 0.139 0.000 0.873 713 N CB 1.564 40.077 38.487 0.043 0.000 1.206 713 N HN 0.158 nan 8.380 nan 0.000 0.486 714 G N 0.151 109.113 108.800 0.270 0.000 2.320 714 G HA2 0.187 4.117 3.960 -0.050 0.000 0.297 714 G HA3 0.187 4.117 3.960 -0.050 0.000 0.297 714 G C -1.858 173.296 174.900 0.424 0.000 1.344 714 G CA -0.694 44.530 45.100 0.207 0.000 0.851 714 G HN 0.409 nan 8.290 nan 0.000 0.567 715 V N 1.259 121.367 119.914 0.322 0.000 2.432 715 V HA 0.275 4.366 4.120 -0.050 0.000 0.271 715 V C 1.419 177.756 176.094 0.404 0.000 1.046 715 V CA -0.103 62.364 62.300 0.277 0.000 0.945 715 V CB 1.164 33.070 31.823 0.139 0.000 0.992 715 V HN 0.751 nan 8.190 nan 0.000 0.471 716 L N 5.742 127.116 121.223 0.252 0.000 2.209 716 L HA 0.394 4.704 4.340 -0.050 0.000 0.207 716 L C 0.142 177.176 176.870 0.272 0.000 1.094 716 L CA 1.494 56.410 54.840 0.126 0.000 0.790 716 L CB 0.069 42.042 42.059 -0.142 0.000 0.932 716 L HN 0.570 nan 8.230 nan 0.000 0.447 717 F N -0.482 119.528 119.950 0.100 0.000 2.615 717 F HA 0.504 5.008 4.527 -0.039 0.000 0.312 717 F C -1.042 174.823 175.800 0.107 0.000 1.119 717 F CA -0.650 57.412 58.000 0.104 0.000 0.979 717 F CB 1.140 40.202 39.000 0.103 0.000 1.266 717 F HN -0.061 nan 8.300 nan 0.000 0.444 718 E N 4.605 124.341 120.200 -0.774 0.000 2.321 718 E HA 0.336 4.656 4.350 -0.050 0.000 0.281 718 E C -1.801 174.400 176.600 -0.665 0.000 0.910 718 E CA -0.659 55.441 56.400 -0.499 0.000 0.770 718 E CB 1.483 31.087 29.700 -0.160 0.000 1.225 718 E HN 0.760 nan 8.360 nan 0.000 0.417 719 N N 1.887 120.363 118.700 -0.373 0.000 3.379 719 N HA 0.132 4.842 4.740 -0.050 0.000 0.350 719 N C 0.408 175.907 175.510 -0.018 0.000 1.553 719 N CA -0.380 52.570 53.050 -0.166 0.000 0.712 719 N CB 0.277 38.738 38.487 -0.043 0.000 1.880 719 N HN 0.467 nan 8.380 nan 0.000 0.648 720 Q N -0.794 119.020 119.800 0.023 0.000 2.291 720 Q HA 0.191 4.501 4.340 -0.050 0.000 0.205 720 Q C 1.242 177.276 176.000 0.057 0.000 0.970 720 Q CA 1.083 56.908 55.803 0.037 0.000 0.876 720 Q CB -0.124 28.640 28.738 0.043 0.000 0.935 720 Q HN 0.503 nan 8.270 nan 0.000 0.455 721 L N -0.826 120.448 121.223 0.085 0.000 2.388 721 L HA 0.219 4.529 4.340 -0.050 0.000 0.209 721 L C 0.194 177.225 176.870 0.268 0.000 1.061 721 L CA -0.020 54.888 54.840 0.114 0.000 0.834 721 L CB 0.447 42.510 42.059 0.006 0.000 1.029 721 L HN 0.105 nan 8.230 nan 0.000 0.473 722 L N 0.025 121.410 121.223 0.269 0.000 2.455 722 L HA 0.425 4.735 4.340 -0.050 0.000 0.264 722 L C -0.984 176.064 176.870 0.297 0.000 0.968 722 L CA -0.120 54.923 54.840 0.339 0.000 0.827 722 L CB 1.984 44.293 42.059 0.416 0.000 1.317 722 L HN -0.042 nan 8.230 nan 0.000 0.407 723 Q N 4.654 124.606 119.800 0.252 0.000 2.331 723 Q HA 0.609 4.919 4.340 -0.050 0.000 0.267 723 Q C -1.613 174.542 176.000 0.260 0.000 1.006 723 Q CA -0.592 55.336 55.803 0.208 0.000 0.818 723 Q CB 1.577 30.382 28.738 0.112 0.000 1.276 723 Q HN 0.757 nan 8.270 nan 0.000 0.450 724 I N 3.140 123.885 120.570 0.291 0.000 2.355 724 I HA 0.494 4.634 4.170 -0.050 0.000 0.288 724 I C 0.296 176.497 176.117 0.140 0.000 0.999 724 I CA -0.711 60.707 61.300 0.197 0.000 1.163 724 I CB 1.753 39.897 38.000 0.240 0.000 1.316 724 I HN 0.636 nan 8.210 nan 0.000 0.454 725 G N 6.787 115.658 108.800 0.118 0.000 2.453 725 G HA2 0.815 4.745 3.960 -0.050 0.000 0.323 725 G HA3 0.815 4.745 3.960 -0.050 0.000 0.323 725 G C -1.058 173.979 174.900 0.229 0.000 1.198 725 G CA -0.575 44.624 45.100 0.165 0.000 0.959 725 G HN 0.419 nan 8.290 nan 0.000 0.482 726 L N 0.556 121.919 121.223 0.233 0.000 2.362 726 L HA 0.609 4.919 4.340 -0.050 0.000 0.271 726 L C -0.331 176.729 176.870 0.316 0.000 1.002 726 L CA -0.864 54.117 54.840 0.234 0.000 0.818 726 L CB 2.539 44.637 42.059 0.065 0.000 1.298 726 L HN 0.344 nan 8.230 nan 0.000 0.420 727 K N 1.942 122.555 120.400 0.356 0.000 2.541 727 K HA 0.596 4.886 4.320 -0.050 0.000 0.250 727 K C -1.090 175.670 176.600 0.267 0.000 0.950 727 K CA -0.474 55.983 56.287 0.282 0.000 0.805 727 K CB 2.466 35.118 32.500 0.253 0.000 1.166 727 K HN 0.737 nan 8.250 nan 0.000 0.430 728 S N 1.781 117.585 115.700 0.174 0.000 2.661 728 S HA 0.615 5.055 4.470 -0.050 0.000 0.285 728 S C -0.976 173.612 174.600 -0.019 0.000 1.138 728 S CA -0.985 57.238 58.200 0.039 0.000 0.855 728 S CB 2.472 65.649 63.200 -0.039 0.000 1.136 728 S HN 0.423 nan 8.310 nan 0.000 0.484 729 E N -0.101 119.948 120.200 -0.252 0.000 2.390 729 E HA 0.591 4.911 4.350 -0.050 0.000 0.277 729 E C -1.816 174.482 176.600 -0.503 0.000 0.939 729 E CA -0.357 55.943 56.400 -0.168 0.000 0.769 729 E CB 2.026 31.701 29.700 -0.042 0.000 1.251 729 E HN 0.621 nan 8.360 nan 0.000 0.450 730 F N 0.414 120.350 119.950 -0.023 0.000 2.588 730 F HA 0.563 5.059 4.527 -0.051 0.000 0.310 730 F C 0.128 175.920 175.800 -0.013 0.000 1.082 730 F CA -0.800 57.178 58.000 -0.037 0.000 0.929 730 F CB 2.393 41.288 39.000 -0.175 0.000 1.254 730 F HN 0.144 nan 8.300 nan 0.000 0.455 731 R N 2.373 122.996 120.500 0.205 0.000 2.548 731 R HA 0.382 4.692 4.340 -0.050 0.000 0.280 731 R C -0.470 175.909 176.300 0.132 0.000 1.061 731 R CA -0.217 55.950 56.100 0.111 0.000 0.915 731 R CB 1.576 31.913 30.300 0.062 0.000 1.210 731 R HN 0.975 nan 8.270 nan 0.000 0.442 732 Q N 1.229 121.045 119.800 0.026 0.000 1.932 732 Q HA -0.358 3.953 4.340 -0.050 0.000 0.407 732 Q C 0.108 176.270 176.000 0.271 0.000 0.787 732 Q CA 2.078 57.877 55.803 -0.006 0.000 0.852 732 Q CB -1.006 27.747 28.738 0.025 0.000 3.472 732 Q HN 0.888 nan 8.270 nan 0.000 0.793 733 N N 1.479 120.333 118.700 0.256 0.000 2.276 733 N HA 0.176 4.886 4.740 -0.050 0.000 0.212 733 N C -0.149 175.493 175.510 0.221 0.000 1.127 733 N CA 0.283 53.454 53.050 0.203 0.000 0.834 733 N CB 0.237 38.739 38.487 0.025 0.000 1.014 733 N HN 0.254 nan 8.380 nan 0.000 0.491 734 L N -0.607 120.856 121.223 0.400 0.000 2.319 734 L HA 0.809 5.119 4.340 -0.050 0.000 0.267 734 L C 0.343 177.480 176.870 0.447 0.000 1.011 734 L CA -1.123 53.920 54.840 0.339 0.000 0.818 734 L CB 2.124 44.273 42.059 0.150 0.000 1.316 734 L HN 0.064 nan 8.230 nan 0.000 0.432 735 G N 0.466 109.402 108.800 0.227 0.000 2.695 735 G HA2 0.675 4.605 3.960 -0.050 0.000 0.290 735 G HA3 0.675 4.605 3.960 -0.050 0.000 0.290 735 G C -2.029 172.711 174.900 -0.267 0.000 1.410 735 G CA -0.625 44.348 45.100 -0.212 0.000 0.844 735 G HN 0.507 nan 8.290 nan 0.000 0.478 736 R N 0.313 120.554 120.500 -0.431 0.000 2.514 736 R HA 0.619 4.929 4.340 -0.050 0.000 0.296 736 R C -1.146 174.951 176.300 -0.337 0.000 1.012 736 R CA -0.693 55.218 56.100 -0.315 0.000 0.897 736 R CB 1.610 31.784 30.300 -0.211 0.000 1.184 736 R HN 0.590 nan 8.270 nan 0.000 0.440 737 M N 5.399 124.807 119.600 -0.319 0.000 2.253 737 M HA 0.442 4.892 4.480 -0.050 0.000 0.314 737 M C -1.741 174.381 176.300 -0.297 0.000 1.019 737 M CA -0.607 54.576 55.300 -0.195 0.000 0.932 737 M CB 1.125 33.654 32.600 -0.120 0.000 1.606 737 M HN 0.531 nan 8.290 nan 0.000 0.430 738 F N 5.722 125.588 119.950 -0.141 0.000 2.410 738 F HA 0.507 5.005 4.527 -0.049 0.000 0.349 738 F C -0.216 175.366 175.800 -0.364 0.000 1.117 738 F CA -0.353 57.461 58.000 -0.310 0.000 1.104 738 F CB 0.958 39.778 39.000 -0.300 0.000 1.122 738 F HN 0.406 nan 8.300 nan 0.000 0.483 739 I N 4.498 124.849 120.570 -0.366 0.000 2.362 739 I HA 0.349 4.489 4.170 -0.050 0.000 0.289 739 I C -1.017 174.705 176.117 -0.657 0.000 0.994 739 I CA -0.585 60.482 61.300 -0.389 0.000 1.158 739 I CB 1.171 38.975 38.000 -0.327 0.000 1.315 739 I HN 0.351 nan 8.210 nan 0.000 0.451 740 F N 5.361 125.112 119.950 -0.331 0.000 2.458 740 F HA 0.497 4.995 4.527 -0.049 0.000 0.336 740 F C -0.629 174.953 175.800 -0.363 0.000 1.114 740 F CA -0.682 57.179 58.000 -0.231 0.000 0.987 740 F CB 1.289 40.247 39.000 -0.070 0.000 1.130 740 F HN 0.236 nan 8.300 nan 0.000 0.458 741 Y N 1.019 121.458 120.300 0.232 0.000 2.326 741 Y HA 0.594 5.118 4.550 -0.044 0.000 0.331 741 Y C 0.397 176.334 175.900 0.062 0.000 0.962 741 Y CA -1.372 56.829 58.100 0.168 0.000 1.167 741 Y CB 1.849 40.409 38.460 0.166 0.000 1.148 741 Y HN 0.696 nan 8.280 nan 0.000 0.463 742 G N 2.616 111.536 108.800 0.200 0.000 2.370 742 G HA2 0.170 4.100 3.960 -0.050 0.000 0.317 742 G HA3 0.170 4.100 3.960 -0.050 0.000 0.317 742 G C -0.878 174.059 174.900 0.063 0.000 1.162 742 G CA -0.751 44.399 45.100 0.083 0.000 0.922 742 G HN 0.506 nan 8.290 nan 0.000 0.454 743 N N 2.024 120.661 118.700 -0.105 0.000 2.402 743 N HA 0.092 4.802 4.740 -0.050 0.000 0.252 743 N C 0.929 176.357 175.510 -0.136 0.000 1.118 743 N CA -0.213 52.674 53.050 -0.272 0.000 0.945 743 N CB 1.003 38.999 38.487 -0.818 0.000 1.147 743 N HN 0.472 nan 8.380 nan 0.000 0.495 744 K N 0.896 121.299 120.400 0.005 0.000 2.487 744 K HA 0.013 4.303 4.320 -0.050 0.000 0.192 744 K C 0.729 177.336 176.600 0.012 0.000 1.027 744 K CA 0.254 56.550 56.287 0.015 0.000 1.054 744 K CB 0.137 32.669 32.500 0.053 0.000 0.824 744 K HN 0.646 nan 8.250 nan 0.000 0.510 745 T N -2.781 111.767 114.554 -0.010 0.000 2.919 745 T HA 0.158 4.478 4.350 -0.050 0.000 0.282 745 T C 1.022 175.727 174.700 0.008 0.000 1.020 745 T CA -0.719 61.414 62.100 0.055 0.000 0.994 745 T CB 1.685 70.669 68.868 0.194 0.000 1.180 745 T HN -0.022 nan 8.240 nan 0.000 0.566 746 S N -0.811 114.927 115.700 0.063 0.000 2.605 746 S HA 0.246 4.686 4.470 -0.050 0.000 0.217 746 S C 0.398 175.016 174.600 0.030 0.000 0.958 746 S CA -0.535 57.680 58.200 0.024 0.000 0.919 746 S CB -0.473 62.746 63.200 0.030 0.000 0.780 746 S HN 0.771 nan 8.310 nan 0.000 0.507 747 T N 2.907 117.518 114.554 0.096 0.000 2.823 747 T HA 0.348 4.668 4.350 -0.050 0.000 0.279 747 T C -0.367 174.362 174.700 0.048 0.000 0.998 747 T CA -0.601 61.565 62.100 0.109 0.000 0.994 747 T CB 1.463 70.449 68.868 0.196 0.000 0.960 747 T HN 0.305 nan 8.240 nan 0.000 0.448 748 Q N 1.509 121.320 119.800 0.017 0.000 2.349 748 Q HA 0.145 4.455 4.340 -0.050 0.000 0.287 748 Q C -0.748 175.373 176.000 0.202 0.000 1.044 748 Q CA 0.257 56.049 55.803 -0.017 0.000 0.918 748 Q CB 0.286 29.034 28.738 0.016 0.000 1.242 748 Q HN 0.438 nan 8.270 nan 0.000 0.405 749 F N 2.380 122.372 119.950 0.071 0.000 2.404 749 F HA 0.379 4.880 4.527 -0.043 0.000 0.345 749 F C 0.232 176.117 175.800 0.142 0.000 1.110 749 F CA -0.815 57.280 58.000 0.159 0.000 1.130 749 F CB 0.250 39.221 39.000 -0.048 0.000 1.129 749 F HN 0.267 nan 8.300 nan 0.000 0.500 750 L N 2.980 124.436 121.223 0.389 0.000 2.322 750 L HA 0.428 4.738 4.340 -0.050 0.000 0.269 750 L C 0.390 177.421 176.870 0.267 0.000 1.012 750 L CA -1.069 53.920 54.840 0.248 0.000 0.815 750 L CB 1.062 43.212 42.059 0.151 0.000 1.295 750 L HN 0.536 nan 8.230 nan 0.000 0.438 751 N N 0.856 119.677 118.700 0.201 0.000 2.721 751 N HA -0.275 4.436 4.740 -0.050 0.000 0.249 751 N C -0.497 175.137 175.510 0.208 0.000 1.072 751 N CA 0.725 53.877 53.050 0.171 0.000 0.710 751 N CB -1.174 37.399 38.487 0.143 0.000 0.993 751 N HN 0.433 nan 8.380 nan 0.000 0.547 752 F N 1.554 121.567 119.950 0.104 0.000 2.519 752 F HA 0.101 4.610 4.527 -0.030 0.000 0.375 752 F C 0.421 176.211 175.800 -0.016 0.000 1.084 752 F CA 0.433 58.471 58.000 0.062 0.000 1.147 752 F CB 0.560 39.557 39.000 -0.006 0.000 1.088 752 F HN -0.065 nan 8.300 nan 0.000 0.555 753 T N 7.849 122.134 114.554 -0.448 0.000 3.077 753 T HA 0.276 4.596 4.350 -0.050 0.000 0.359 753 T C -2.782 171.663 174.700 -0.425 0.000 1.108 753 T CA -1.206 60.712 62.100 -0.302 0.000 1.170 753 T CB 0.975 69.763 68.868 -0.134 0.000 1.045 753 T HN 0.238 nan 8.240 nan 0.000 0.505 754 P HA 0.441 nan 4.420 nan 0.000 0.286 754 P C -0.377 176.836 177.300 -0.144 0.000 1.269 754 P CA -0.360 62.547 63.100 -0.322 0.000 0.787 754 P CB 0.801 32.299 31.700 -0.337 0.000 0.920 755 T N 0.668 115.163 114.554 -0.099 0.000 2.886 755 T HA 0.593 4.913 4.350 -0.050 0.000 0.292 755 T C -0.611 174.068 174.700 -0.035 0.000 1.012 755 T CA -0.874 61.191 62.100 -0.060 0.000 0.982 755 T CB 0.518 69.347 68.868 -0.064 0.000 1.018 755 T HN 0.070 nan 8.240 nan 0.000 0.451 756 L N 3.569 124.779 121.223 -0.023 0.000 2.260 756 L HA 0.542 4.852 4.340 -0.050 0.000 0.289 756 L C -0.349 176.508 176.870 -0.021 0.000 1.057 756 L CA -0.801 54.031 54.840 -0.014 0.000 0.811 756 L CB 0.701 42.754 42.059 -0.011 0.000 1.184 756 L HN 0.588 nan 8.230 nan 0.000 0.429 757 I N 2.854 123.412 120.570 -0.019 0.000 2.362 757 I HA 0.343 4.484 4.170 -0.050 0.000 0.289 757 I C -0.620 175.487 176.117 -0.017 0.000 0.994 757 I CA -0.287 60.999 61.300 -0.023 0.000 1.158 757 I CB 1.735 39.718 38.000 -0.028 0.000 1.315 757 I HN 0.559 nan 8.210 nan 0.000 0.451 758 C N 5.356 124.644 119.300 -0.020 0.000 2.441 758 C HA 0.735 5.165 4.460 -0.050 0.000 0.318 758 C C 0.880 175.860 174.990 -0.017 0.000 1.222 758 C CA -0.644 58.363 59.018 -0.018 0.000 1.474 758 C CB 1.165 28.886 27.740 -0.032 0.000 2.125 758 C HN 0.867 nan 8.230 nan 0.000 0.479 759 A N 2.730 125.545 122.820 -0.009 0.000 2.475 759 A HA 0.154 4.444 4.320 -0.050 0.000 0.239 759 A C 0.970 178.549 177.584 -0.009 0.000 1.087 759 A CA 0.353 52.386 52.037 -0.007 0.000 0.779 759 A CB 0.165 19.166 19.000 0.002 0.000 1.036 759 A HN 0.924 nan 8.150 nan 0.000 0.506 760 D N 0.185 120.580 120.400 -0.009 0.000 2.123 760 D HA -0.113 4.497 4.640 -0.050 0.000 0.196 760 D C 1.045 177.340 176.300 -0.008 0.000 0.992 760 D CA 2.008 56.002 54.000 -0.011 0.000 0.833 760 D CB -0.118 40.676 40.800 -0.010 0.000 0.954 760 D HN 0.635 nan 8.370 nan 0.000 0.455 761 D N -0.312 120.089 120.400 0.001 0.000 2.117 761 D HA -0.104 4.506 4.640 -0.050 0.000 0.197 761 D C 1.966 178.272 176.300 0.010 0.000 0.987 761 D CA 0.290 54.296 54.000 0.009 0.000 0.829 761 D CB -0.383 40.429 40.800 0.021 0.000 0.961 761 D HN 0.069 nan 8.370 nan 0.000 0.460 762 L N 1.037 122.267 121.223 0.012 0.000 2.013 762 L HA -0.231 4.079 4.340 -0.050 0.000 0.212 762 L C 2.019 178.853 176.870 -0.060 0.000 1.073 762 L CA 1.809 56.645 54.840 -0.007 0.000 0.753 762 L CB -0.653 41.407 42.059 0.001 0.000 0.890 762 L HN 0.052 nan 8.230 nan 0.000 0.432 763 Q N -1.280 118.492 119.800 -0.048 0.000 2.181 763 Q HA -0.215 4.095 4.340 -0.050 0.000 0.205 763 Q C 1.992 177.957 176.000 -0.058 0.000 0.980 763 Q CA 2.205 57.973 55.803 -0.058 0.000 0.862 763 Q CB -0.412 28.302 28.738 -0.041 0.000 0.905 763 Q HN 0.788 nan 8.270 nan 0.000 0.429 764 T N -1.475 113.055 114.554 -0.040 0.000 2.951 764 T HA -0.032 4.288 4.350 -0.050 0.000 0.268 764 T C 1.406 176.081 174.700 -0.042 0.000 1.073 764 T CA 1.059 63.139 62.100 -0.034 0.000 1.134 764 T CB -0.002 68.855 68.868 -0.018 0.000 0.884 764 T HN 0.125 nan 8.240 nan 0.000 0.479 765 N N 0.501 119.171 118.700 -0.050 0.000 2.388 765 N HA 0.265 4.975 4.740 -0.050 0.000 0.176 765 N C -0.316 175.094 175.510 -0.168 0.000 1.062 765 N CA 0.135 53.156 53.050 -0.050 0.000 0.895 765 N CB 0.570 39.086 38.487 0.049 0.000 1.018 765 N HN 0.372 nan 8.380 nan 0.000 0.456 766 L N 1.001 122.086 121.223 -0.230 0.000 2.482 766 L HA 0.393 4.703 4.340 -0.050 0.000 0.269 766 L C -1.299 175.454 176.870 -0.196 0.000 0.967 766 L CA -0.642 53.997 54.840 -0.335 0.000 0.851 766 L CB 1.653 43.339 42.059 -0.622 0.000 1.242 766 L HN -0.173 nan 8.230 nan 0.000 0.404 767 N N 5.184 123.796 118.700 -0.147 0.000 2.422 767 N HA 0.547 5.257 4.740 -0.050 0.000 0.266 767 N C -1.620 173.846 175.510 -0.073 0.000 1.007 767 N CA -0.183 52.811 53.050 -0.093 0.000 0.941 767 N CB 0.833 39.277 38.487 -0.072 0.000 1.115 767 N HN 0.639 nan 8.380 nan 0.000 0.492 768 L N 2.755 123.940 121.223 -0.063 0.000 2.313 768 L HA 0.472 4.782 4.340 -0.050 0.000 0.283 768 L C -0.281 176.561 176.870 -0.046 0.000 1.013 768 L CA -0.854 53.958 54.840 -0.048 0.000 0.816 768 L CB 1.657 43.690 42.059 -0.042 0.000 1.236 768 L HN 0.332 nan 8.230 nan 0.000 0.419 769 Q N 2.373 122.143 119.800 -0.050 0.000 2.340 769 Q HA 0.616 4.926 4.340 -0.050 0.000 0.268 769 Q C -0.653 175.311 176.000 -0.061 0.000 1.031 769 Q CA -0.254 55.519 55.803 -0.050 0.000 0.804 769 Q CB 3.051 31.760 28.738 -0.048 0.000 1.286 769 Q HN 0.641 nan 8.270 nan 0.000 0.448 770 T N 0.771 115.294 114.554 -0.052 0.000 2.792 770 T HA 0.532 4.852 4.350 -0.050 0.000 0.303 770 T C -1.298 173.378 174.700 -0.040 0.000 1.310 770 T CA -0.551 61.515 62.100 -0.057 0.000 1.007 770 T CB 1.591 70.428 68.868 -0.051 0.000 1.335 770 T HN 0.392 nan 8.240 nan 0.000 0.504 771 K N 1.560 121.938 120.400 -0.036 0.000 2.185 771 K HA 0.612 4.902 4.320 -0.050 0.000 0.240 771 K C -2.521 174.074 176.600 -0.008 0.000 0.983 771 K CA -2.049 54.225 56.287 -0.022 0.000 0.873 771 K CB 0.884 33.371 32.500 -0.022 0.000 1.118 771 K HN 0.372 nan 8.250 nan 0.000 0.441 772 P HA -0.048 nan 4.420 nan 0.000 0.263 772 P C -0.996 176.317 177.300 0.021 0.000 1.175 772 P CA -0.033 63.072 63.100 0.007 0.000 0.761 772 P CB 0.368 32.072 31.700 0.007 0.000 0.794 773 V N 3.418 123.352 119.914 0.034 0.000 2.472 773 V HA 0.141 4.231 4.120 -0.050 0.000 0.290 773 V C 0.547 176.681 176.094 0.068 0.000 1.037 773 V CA -0.665 61.672 62.300 0.061 0.000 0.908 773 V CB 1.534 33.412 31.823 0.091 0.000 0.985 773 V HN 0.587 nan 8.190 nan 0.000 0.454 774 D N 6.617 127.053 120.400 0.060 0.000 2.493 774 D HA 0.047 4.657 4.640 -0.050 0.000 0.240 774 D C -1.500 174.854 176.300 0.089 0.000 1.142 774 D CA -0.933 53.099 54.000 0.054 0.000 0.872 774 D CB 1.935 42.754 40.800 0.031 0.000 1.173 774 D HN 0.321 nan 8.370 nan 0.000 0.467 775 P HA 0.020 nan 4.420 nan 0.000 0.245 775 P C -0.130 177.265 177.300 0.159 0.000 1.212 775 P CA 0.212 63.403 63.100 0.153 0.000 0.774 775 P CB 0.272 32.039 31.700 0.112 0.000 0.999 776 T N 0.604 115.206 114.554 0.081 0.000 2.771 776 T HA 0.399 4.719 4.350 -0.050 0.000 0.281 776 T C -0.293 174.378 174.700 -0.047 0.000 0.982 776 T CA -0.372 61.755 62.100 0.046 0.000 0.978 776 T CB 1.853 70.738 68.868 0.028 0.000 0.930 776 T HN -0.315 nan 8.240 nan 0.000 0.447 777 V N 3.958 123.802 119.914 -0.117 0.000 2.376 777 V HA 0.275 4.365 4.120 -0.050 0.000 0.287 777 V C -0.178 175.731 176.094 -0.308 0.000 1.015 777 V CA -1.143 60.984 62.300 -0.289 0.000 0.834 777 V CB 1.384 32.867 31.823 -0.567 0.000 1.001 777 V HN 0.805 nan 8.190 nan 0.000 0.428 778 D N 3.186 123.453 120.400 -0.223 0.000 2.400 778 D HA 0.231 4.841 4.640 -0.050 0.000 0.238 778 D C 0.856 176.990 176.300 -0.277 0.000 1.157 778 D CA 0.582 54.466 54.000 -0.192 0.000 0.889 778 D CB 1.092 41.819 40.800 -0.122 0.000 1.199 778 D HN 0.704 nan 8.370 nan 0.000 0.436 779 G N -0.320 108.347 108.800 -0.220 0.000 2.305 779 G HA2 0.351 4.281 3.960 -0.050 0.000 0.243 779 G HA3 0.351 4.281 3.960 -0.050 0.000 0.243 779 G C 1.153 175.953 174.900 -0.167 0.000 1.288 779 G CA 0.041 45.012 45.100 -0.214 0.000 0.901 779 G HN 0.766 nan 8.290 nan 0.000 0.516 780 G N 0.594 109.292 108.800 -0.171 0.000 2.184 780 G HA2 0.103 4.033 3.960 -0.050 0.000 0.264 780 G HA3 0.103 4.033 3.960 -0.050 0.000 0.264 780 G C 0.708 175.540 174.900 -0.113 0.000 0.975 780 G CA 0.808 45.840 45.100 -0.113 0.000 0.642 780 G HN 1.938 nan 8.290 nan 0.000 0.536 781 A N -0.448 122.278 122.820 -0.156 0.000 2.302 781 A HA 0.768 5.058 4.320 -0.050 0.000 0.285 781 A C 0.280 177.798 177.584 -0.109 0.000 1.105 781 A CA 0.439 52.403 52.037 -0.123 0.000 0.816 781 A CB 0.871 19.789 19.000 -0.137 0.000 1.067 781 A HN 0.700 nan 8.150 nan 0.000 0.489 782 Q N 0.920 120.694 119.800 -0.043 0.000 2.331 782 Q HA 0.585 4.895 4.340 -0.050 0.000 0.267 782 Q C -0.945 175.092 176.000 0.062 0.000 1.006 782 Q CA -0.686 55.130 55.803 0.022 0.000 0.818 782 Q CB 1.622 30.393 28.738 0.055 0.000 1.276 782 Q HN 0.861 nan 8.270 nan 0.000 0.450 783 V N 0.775 120.745 119.914 0.093 0.000 3.166 783 V HA 0.762 4.852 4.120 -0.050 0.000 0.317 783 V C -1.057 175.171 176.094 0.223 0.000 1.136 783 V CA -0.668 61.702 62.300 0.116 0.000 1.035 783 V CB 1.787 33.626 31.823 0.027 0.000 1.110 783 V HN 0.965 nan 8.190 nan 0.000 0.450 784 Q N 0.671 120.569 119.800 0.163 0.000 2.575 784 Q HA 0.642 4.952 4.340 -0.050 0.000 0.290 784 Q C -1.845 174.183 176.000 0.047 0.000 0.963 784 Q CA -0.971 54.852 55.803 0.033 0.000 0.783 784 Q CB 2.364 30.970 28.738 -0.219 0.000 1.467 784 Q HN 0.995 nan 8.270 nan 0.000 0.402 785 Q N -0.068 119.711 119.800 -0.035 0.000 2.456 785 Q HA 0.742 5.052 4.340 -0.050 0.000 0.283 785 Q C -1.486 174.385 176.000 -0.216 0.000 1.084 785 Q CA -1.021 54.751 55.803 -0.051 0.000 0.801 785 Q CB 2.530 31.298 28.738 0.049 0.000 1.434 785 Q HN 0.430 nan 8.270 nan 0.000 0.419 786 V N 2.641 122.399 119.914 -0.259 0.000 2.435 786 V HA 0.456 4.546 4.120 -0.050 0.000 0.290 786 V C -0.318 175.598 176.094 -0.295 0.000 1.030 786 V CA -0.614 61.407 62.300 -0.465 0.000 0.881 786 V CB 1.387 32.881 31.823 -0.548 0.000 0.983 786 V HN 0.677 nan 8.190 nan 0.000 0.445 787 I N 4.833 125.224 120.570 -0.299 0.000 2.354 787 I HA 0.387 4.527 4.170 -0.050 0.000 0.286 787 I C -0.238 175.766 176.117 -0.188 0.000 1.007 787 I CA -0.461 60.730 61.300 -0.181 0.000 1.167 787 I CB 1.245 39.173 38.000 -0.119 0.000 1.320 787 I HN 0.556 nan 8.210 nan 0.000 0.458 788 N N 7.671 126.285 118.700 -0.143 0.000 2.455 788 N HA 0.524 5.235 4.740 -0.050 0.000 0.280 788 N C -0.660 174.815 175.510 -0.058 0.000 1.055 788 N CA -0.161 52.822 53.050 -0.112 0.000 0.961 788 N CB 2.282 40.711 38.487 -0.097 0.000 1.121 788 N HN 0.460 nan 8.380 nan 0.000 0.476 789 I N 0.854 121.412 120.570 -0.019 0.000 2.465 789 I HA 0.268 4.408 4.170 -0.050 0.000 0.291 789 I C 0.109 176.273 176.117 0.078 0.000 1.014 789 I CA -0.544 60.790 61.300 0.057 0.000 1.093 789 I CB 2.041 40.151 38.000 0.183 0.000 1.267 789 I HN 0.343 nan 8.210 nan 0.000 0.431 790 E N 5.733 125.937 120.200 0.007 0.000 2.244 790 E HA 0.262 4.582 4.350 -0.050 0.000 0.260 790 E C -1.613 174.882 176.600 -0.174 0.000 0.884 790 E CA -0.607 55.766 56.400 -0.046 0.000 0.777 790 E CB 1.991 31.665 29.700 -0.043 0.000 1.197 790 E HN 0.736 nan 8.360 nan 0.000 0.416 791 C N 7.511 126.599 119.300 -0.352 0.000 2.373 791 C HA 0.296 4.726 4.460 -0.050 0.000 0.354 791 C C 1.475 176.316 174.990 -0.249 0.000 1.249 791 C CA -0.581 58.139 59.018 -0.498 0.000 1.784 791 C CB -1.006 26.053 27.740 -1.135 0.000 2.408 791 C HN 0.796 nan 8.230 nan 0.000 0.542 792 I N 4.384 124.857 120.570 -0.163 0.000 2.494 792 I HA 0.096 4.236 4.170 -0.050 0.000 0.250 792 I C 1.396 177.484 176.117 -0.047 0.000 1.112 792 I CA 1.066 62.315 61.300 -0.086 0.000 1.438 792 I CB -1.166 36.792 38.000 -0.070 0.000 1.111 792 I HN 0.852 nan 8.210 nan 0.000 0.431 793 S N 0.121 115.812 115.700 -0.016 0.000 2.656 793 S HA 0.285 4.726 4.470 -0.050 0.000 0.273 793 S C -1.074 173.598 174.600 0.121 0.000 1.168 793 S CA -1.037 57.180 58.200 0.029 0.000 0.817 793 S CB 1.933 65.145 63.200 0.020 0.000 1.146 793 S HN 0.256 nan 8.310 nan 0.000 0.475 794 D N 0.615 121.067 120.400 0.087 0.000 2.472 794 D HA 0.339 4.949 4.640 -0.050 0.000 0.237 794 D C -0.204 176.199 176.300 0.173 0.000 1.141 794 D CA 0.148 54.196 54.000 0.080 0.000 0.875 794 D CB -0.016 40.776 40.800 -0.014 0.000 1.192 794 D HN 0.599 nan 8.370 nan 0.000 0.450 795 F N -2.360 117.590 119.950 0.001 0.000 2.631 795 F HA 0.470 4.968 4.527 -0.049 0.000 0.308 795 F C 0.387 176.206 175.800 0.031 0.000 1.097 795 F CA -1.087 56.922 58.000 0.014 0.000 0.952 795 F CB 1.962 40.974 39.000 0.020 0.000 1.307 795 F HN 0.258 nan 8.300 nan 0.000 0.450 796 T N -1.182 113.437 114.554 0.108 0.000 2.964 796 T HA 0.228 4.548 4.350 -0.050 0.000 0.250 796 T C 0.176 174.945 174.700 0.114 0.000 0.982 796 T CA 0.308 62.424 62.100 0.026 0.000 0.959 796 T CB -0.153 68.721 68.868 0.011 0.000 1.141 796 T HN 0.575 nan 8.240 nan 0.000 0.494 797 E N 1.515 121.829 120.200 0.190 0.000 2.345 797 E HA 0.646 4.966 4.350 -0.050 0.000 0.259 797 E C -0.378 176.371 176.600 0.248 0.000 1.117 797 E CA -0.262 56.231 56.400 0.154 0.000 0.913 797 E CB 1.492 31.253 29.700 0.101 0.000 1.057 797 E HN 0.459 nan 8.360 nan 0.000 0.432 798 A N 2.102 125.014 122.820 0.153 0.000 2.355 798 A HA 0.650 4.940 4.320 -0.050 0.000 0.324 798 A C -2.401 175.248 177.584 0.109 0.000 1.117 798 A CA -1.587 50.572 52.037 0.202 0.000 0.785 798 A CB 0.703 19.827 19.000 0.207 0.000 1.254 798 A HN 0.294 nan 8.150 nan 0.000 0.453 799 P HA 0.333 nan 4.420 nan 0.000 0.272 799 P C -0.797 176.531 177.300 0.047 0.000 1.230 799 P CA -0.187 62.946 63.100 0.055 0.000 0.788 799 P CB 0.646 32.375 31.700 0.049 0.000 0.949 800 V N 2.966 122.889 119.914 0.015 0.000 2.459 800 V HA 0.246 4.336 4.120 -0.050 0.000 0.295 800 V C -0.027 176.065 176.094 -0.002 0.000 1.029 800 V CA -0.673 61.628 62.300 0.001 0.000 0.874 800 V CB 1.438 33.249 31.823 -0.021 0.000 0.985 800 V HN 0.358 nan 8.190 nan 0.000 0.438 801 L N 5.948 127.171 121.223 0.001 0.000 2.260 801 L HA 0.460 4.770 4.340 -0.050 0.000 0.289 801 L C 0.037 176.883 176.870 -0.040 0.000 1.057 801 L CA 0.502 55.341 54.840 -0.003 0.000 0.811 801 L CB 0.676 42.751 42.059 0.026 0.000 1.184 801 L HN 0.733 nan 8.230 nan 0.000 0.429 802 N N 5.394 124.060 118.700 -0.058 0.000 2.400 802 N HA 0.455 5.165 4.740 -0.050 0.000 0.288 802 N C -1.458 173.975 175.510 -0.129 0.000 1.024 802 N CA -0.462 52.532 53.050 -0.093 0.000 0.894 802 N CB 1.298 39.734 38.487 -0.085 0.000 1.173 802 N HN 0.524 nan 8.380 nan 0.000 0.487 803 I N 2.087 122.563 120.570 -0.157 0.000 2.466 803 I HA 0.318 4.458 4.170 -0.050 0.000 0.289 803 I C -0.314 175.704 176.117 -0.165 0.000 1.026 803 I CA -0.427 60.737 61.300 -0.226 0.000 1.078 803 I CB 1.969 39.854 38.000 -0.191 0.000 1.249 803 I HN 0.364 nan 8.210 nan 0.000 0.429 804 Q N 5.914 125.602 119.800 -0.187 0.000 2.375 804 Q HA 0.840 5.150 4.340 -0.050 0.000 0.271 804 Q C -1.456 174.551 176.000 0.010 0.000 1.074 804 Q CA -0.826 54.900 55.803 -0.129 0.000 0.808 804 Q CB 3.127 31.802 28.738 -0.105 0.000 1.327 804 Q HN 0.596 nan 8.270 nan 0.000 0.441 805 F N -2.308 117.566 119.950 -0.126 0.000 2.741 805 F HA 0.570 5.067 4.527 -0.051 0.000 0.311 805 F C -1.353 174.431 175.800 -0.026 0.000 1.149 805 F CA -1.371 56.606 58.000 -0.039 0.000 0.930 805 F CB 1.018 40.048 39.000 0.052 0.000 1.312 805 F HN 0.254 nan 8.300 nan 0.000 0.450 806 R N 0.871 121.450 120.500 0.133 0.000 2.349 806 R HA 0.455 4.765 4.340 -0.050 0.000 0.299 806 R C -1.901 174.521 176.300 0.204 0.000 1.027 806 R CA -0.857 55.183 56.100 -0.099 0.000 0.958 806 R CB 1.411 31.601 30.300 -0.183 0.000 1.047 806 R HN 0.773 nan 8.270 nan 0.000 0.468 807 Y N 2.307 122.564 120.300 -0.070 0.000 2.402 807 Y HA 0.335 4.853 4.550 -0.054 0.000 0.325 807 Y C 0.434 176.346 175.900 0.020 0.000 1.009 807 Y CA 0.218 58.397 58.100 0.133 0.000 1.278 807 Y CB 0.624 39.188 38.460 0.173 0.000 1.105 807 Y HN 0.960 nan 8.280 nan 0.000 0.476 808 G N 3.695 112.346 108.800 -0.247 0.000 2.583 808 G HA2 -0.347 3.583 3.960 -0.050 0.000 0.292 808 G HA3 -0.347 3.583 3.960 -0.050 0.000 0.292 808 G C 1.012 175.776 174.900 -0.226 0.000 1.203 808 G CA 0.186 45.113 45.100 -0.290 0.000 0.987 808 G HN 1.532 nan 8.290 nan 0.000 0.554 809 G N 0.498 109.177 108.800 -0.202 0.000 3.088 809 G HA2 0.487 4.417 3.960 -0.050 0.000 0.212 809 G HA3 0.487 4.417 3.960 -0.050 0.000 0.212 809 G C 0.834 175.620 174.900 -0.191 0.000 1.173 809 G CA 1.866 46.871 45.100 -0.159 0.000 0.779 809 G HN 1.693 nan 8.290 nan 0.000 0.540 810 T N -2.116 112.296 114.554 -0.237 0.000 2.943 810 T HA 0.708 5.028 4.350 -0.050 0.000 0.284 810 T C -0.813 173.618 174.700 -0.447 0.000 1.015 810 T CA -0.832 61.173 62.100 -0.158 0.000 1.042 810 T CB 1.811 70.684 68.868 0.007 0.000 1.055 810 T HN -0.093 nan 8.240 nan 0.000 0.500 811 F N 1.140 121.050 119.950 -0.066 0.000 2.482 811 F HA 0.510 5.010 4.527 -0.044 0.000 0.331 811 F C 0.477 176.129 175.800 -0.247 0.000 1.115 811 F CA -0.883 57.031 58.000 -0.143 0.000 0.955 811 F CB 2.107 41.045 39.000 -0.103 0.000 1.136 811 F HN 0.386 nan 8.300 nan 0.000 0.452 812 Q N 2.643 122.224 119.800 -0.364 0.000 2.345 812 Q HA 0.428 4.738 4.340 -0.050 0.000 0.268 812 Q C -1.190 174.539 176.000 -0.452 0.000 1.054 812 Q CA -0.834 54.626 55.803 -0.571 0.000 0.835 812 Q CB 2.736 30.668 28.738 -1.344 0.000 1.339 812 Q HN 0.571 nan 8.270 nan 0.000 0.447 813 N N 1.005 119.535 118.700 -0.284 0.000 2.542 813 N HA 0.332 5.042 4.740 -0.050 0.000 0.288 813 N C -2.009 173.407 175.510 -0.157 0.000 1.115 813 N CA -0.030 52.909 53.050 -0.185 0.000 0.924 813 N CB 1.531 39.945 38.487 -0.121 0.000 1.526 813 N HN 0.251 nan 8.380 nan 0.000 0.515 814 V N 1.584 121.392 119.914 -0.177 0.000 2.709 814 V HA 0.620 4.710 4.120 -0.050 0.000 0.308 814 V C -0.367 175.596 176.094 -0.219 0.000 1.062 814 V CA -0.579 61.574 62.300 -0.245 0.000 0.901 814 V CB 2.010 33.567 31.823 -0.444 0.000 1.003 814 V HN 0.652 nan 8.190 nan 0.000 0.425 815 S N 2.878 118.466 115.700 -0.186 0.000 2.594 815 S HA 0.813 5.254 4.470 -0.050 0.000 0.296 815 S C -0.646 173.895 174.600 -0.099 0.000 1.124 815 S CA -0.648 57.478 58.200 -0.123 0.000 1.011 815 S CB 1.802 64.955 63.200 -0.078 0.000 1.016 815 S HN 0.915 nan 8.310 nan 0.000 0.485 816 V N 0.733 120.605 119.914 -0.070 0.000 2.925 816 V HA 0.637 4.727 4.120 -0.050 0.000 0.311 816 V C -0.598 175.510 176.094 0.022 0.000 1.104 816 V CA -1.252 61.047 62.300 -0.002 0.000 0.954 816 V CB 1.719 33.562 31.823 0.033 0.000 1.022 816 V HN 0.739 nan 8.190 nan 0.000 0.427 817 K N 2.073 122.500 120.400 0.044 0.000 2.368 817 K HA 0.438 4.728 4.320 -0.050 0.000 0.282 817 K C -0.833 175.902 176.600 0.225 0.000 1.035 817 K CA -0.459 55.863 56.287 0.057 0.000 0.973 817 K CB 0.915 33.321 32.500 -0.156 0.000 0.957 817 K HN 0.724 nan 8.250 nan 0.000 0.474 818 L N 7.816 129.163 121.223 0.207 0.000 2.276 818 L HA 0.307 4.617 4.340 -0.050 0.000 0.286 818 L C -2.104 174.942 176.870 0.293 0.000 1.061 818 L CA -1.931 53.012 54.840 0.171 0.000 0.807 818 L CB 1.209 43.325 42.059 0.095 0.000 1.177 818 L HN 0.540 nan 8.230 nan 0.000 0.429 819 P HA 0.143 nan 4.420 nan 0.000 0.226 819 P C -0.607 176.709 177.300 0.028 0.000 1.783 819 P CA 0.248 63.270 63.100 -0.131 0.000 0.980 819 P CB -0.479 31.014 31.700 -0.345 0.000 1.967 820 I N 2.214 122.899 120.570 0.191 0.000 2.306 820 I HA 0.236 4.376 4.170 -0.050 0.000 0.288 820 I C 0.774 177.120 176.117 0.381 0.000 1.036 820 I CA -0.117 61.340 61.300 0.260 0.000 1.221 820 I CB 1.324 39.500 38.000 0.293 0.000 1.385 820 I HN 0.110 nan 8.210 nan 0.000 0.472 821 T N 2.132 116.804 114.554 0.198 0.000 2.916 821 T HA 0.329 4.649 4.350 -0.050 0.000 0.292 821 T C 0.556 175.209 174.700 -0.078 0.000 1.064 821 T CA -0.827 61.340 62.100 0.110 0.000 1.011 821 T CB 2.169 71.016 68.868 -0.035 0.000 1.152 821 T HN 0.313 nan 8.240 nan 0.000 0.510 822 L N 1.723 122.700 121.223 -0.410 0.000 2.079 822 L HA -0.070 4.240 4.340 -0.050 0.000 0.210 822 L C 2.316 179.043 176.870 -0.238 0.000 1.081 822 L CA 2.105 56.667 54.840 -0.463 0.000 0.752 822 L CB -1.007 40.705 42.059 -0.579 0.000 0.896 822 L HN 0.887 nan 8.230 nan 0.000 0.433 823 N N -1.398 117.060 118.700 -0.404 0.000 2.520 823 N HA -0.191 4.519 4.740 -0.050 0.000 0.185 823 N C 1.211 176.432 175.510 -0.482 0.000 1.068 823 N CA 0.586 53.301 53.050 -0.557 0.000 0.911 823 N CB -0.325 37.460 38.487 -1.170 0.000 0.961 823 N HN 0.315 nan 8.380 nan 0.000 0.446 824 K N 0.409 120.403 120.400 -0.677 0.000 2.360 824 K HA -0.039 4.251 4.320 -0.050 0.000 0.201 824 K C 0.429 176.365 176.600 -1.107 0.000 1.046 824 K CA 0.552 56.125 56.287 -1.191 0.000 0.945 824 K CB -0.295 30.943 32.500 -2.103 0.000 0.750 824 K HN 0.327 nan 8.250 nan 0.000 0.464 825 F N -0.805 119.053 119.950 -0.153 0.000 2.639 825 F HA 0.185 4.682 4.527 -0.051 0.000 0.302 825 F C 0.339 176.230 175.800 0.152 0.000 1.097 825 F CA -0.917 57.106 58.000 0.038 0.000 1.294 825 F CB -0.032 39.037 39.000 0.114 0.000 1.027 825 F HN -0.208 nan 8.300 nan 0.000 0.550 826 F N 2.666 122.580 119.950 -0.059 0.000 2.405 826 F HA 0.521 5.018 4.527 -0.050 0.000 0.355 826 F C -0.233 175.550 175.800 -0.027 0.000 1.121 826 F CA -1.064 56.912 58.000 -0.041 0.000 1.112 826 F CB 0.406 39.275 39.000 -0.219 0.000 1.126 826 F HN -0.112 nan 8.300 nan 0.000 0.481 827 Q N 7.443 127.220 119.800 -0.037 0.000 2.394 827 Q HA 0.424 4.734 4.340 -0.050 0.000 0.273 827 Q C -2.653 173.197 176.000 -0.249 0.000 1.089 827 Q CA -2.204 53.509 55.803 -0.151 0.000 0.812 827 Q CB 2.304 31.006 28.738 -0.060 0.000 1.353 827 Q HN 0.381 nan 8.270 nan 0.000 0.438 828 P HA 0.112 nan 4.420 nan 0.000 0.271 828 P C -0.721 176.532 177.300 -0.079 0.000 1.218 828 P CA -0.117 62.864 63.100 -0.199 0.000 0.780 828 P CB 0.639 32.262 31.700 -0.129 0.000 0.901 829 T N 2.664 117.189 114.554 -0.047 0.000 2.864 829 T HA 0.197 4.518 4.350 -0.050 0.000 0.310 829 T C -0.158 174.560 174.700 0.031 0.000 1.040 829 T CA -0.553 61.558 62.100 0.018 0.000 0.977 829 T CB 0.534 69.436 68.868 0.056 0.000 0.976 829 T HN 0.279 nan 8.240 nan 0.000 0.459 830 E N 4.326 124.541 120.200 0.024 0.000 2.338 830 E HA 0.463 4.783 4.350 -0.050 0.000 0.272 830 E C 0.204 176.829 176.600 0.042 0.000 1.029 830 E CA -0.087 56.329 56.400 0.026 0.000 0.872 830 E CB 1.037 30.746 29.700 0.015 0.000 1.015 830 E HN 0.753 nan 8.360 nan 0.000 0.417 831 M N -0.916 118.712 119.600 0.047 0.000 2.643 831 M HA 0.665 5.115 4.480 -0.050 0.000 0.276 831 M C -1.209 175.119 176.300 0.047 0.000 1.200 831 M CA -1.060 54.276 55.300 0.059 0.000 0.863 831 M CB 1.635 34.290 32.600 0.093 0.000 1.711 831 M HN 0.274 nan 8.290 nan 0.000 0.492 832 A N 1.065 123.916 122.820 0.051 0.000 2.313 832 A HA 0.515 4.805 4.320 -0.050 0.000 0.261 832 A C 1.046 178.664 177.584 0.057 0.000 1.090 832 A CA 0.191 52.254 52.037 0.043 0.000 0.807 832 A CB 0.879 19.909 19.000 0.049 0.000 1.055 832 A HN 1.048 nan 8.150 nan 0.000 0.492 833 S N -0.182 115.541 115.700 0.038 0.000 2.374 833 S HA -0.216 4.224 4.470 -0.050 0.000 0.227 833 S C 1.981 176.690 174.600 0.183 0.000 1.037 833 S CA 2.107 60.333 58.200 0.043 0.000 1.024 833 S CB -0.522 62.739 63.200 0.103 0.000 0.861 833 S HN 0.747 nan 8.310 nan 0.000 0.456 834 Q N 0.914 120.828 119.800 0.190 0.000 2.096 834 Q HA -0.141 4.169 4.340 -0.050 0.000 0.204 834 Q C 1.539 177.657 176.000 0.196 0.000 0.982 834 Q CA 1.592 57.525 55.803 0.216 0.000 0.850 834 Q CB -1.112 27.708 28.738 0.137 0.000 0.901 834 Q HN 0.539 nan 8.270 nan 0.000 0.422 835 D N 0.308 120.793 120.400 0.141 0.000 2.144 835 D HA -0.073 4.537 4.640 -0.050 0.000 0.200 835 D C 1.739 178.106 176.300 0.112 0.000 0.978 835 D CA 0.556 54.624 54.000 0.113 0.000 0.833 835 D CB -0.432 40.422 40.800 0.089 0.000 0.961 835 D HN 0.210 nan 8.370 nan 0.000 0.470 836 F N 0.745 120.672 119.950 -0.039 0.000 2.069 836 F HA -0.238 4.259 4.527 -0.050 0.000 0.298 836 F C 1.990 177.753 175.800 -0.063 0.000 1.113 836 F CA 1.377 59.303 58.000 -0.123 0.000 1.214 836 F CB -0.295 38.490 39.000 -0.359 0.000 0.978 836 F HN -0.185 nan 8.300 nan 0.000 0.474 837 F N 0.883 120.989 119.950 0.261 0.000 2.186 837 F HA -0.157 4.340 4.527 -0.050 0.000 0.299 837 F C 2.544 178.409 175.800 0.108 0.000 1.090 837 F CA 1.444 59.553 58.000 0.181 0.000 1.307 837 F CB -1.239 37.865 39.000 0.175 0.000 1.019 837 F HN 0.063 nan 8.300 nan 0.000 0.489 838 Q N -0.120 119.823 119.800 0.238 0.000 2.061 838 Q HA -0.237 4.073 4.340 -0.050 0.000 0.204 838 Q C 2.346 178.392 176.000 0.077 0.000 0.984 838 Q CA 1.899 57.785 55.803 0.138 0.000 0.846 838 Q CB -0.220 28.578 28.738 0.100 0.000 0.902 838 Q HN 0.339 nan 8.270 nan 0.000 0.421 839 R N -0.423 120.083 120.500 0.010 0.000 2.092 839 R HA -0.123 4.187 4.340 -0.050 0.000 0.231 839 R C 1.986 178.249 176.300 -0.062 0.000 1.119 839 R CA 1.178 57.249 56.100 -0.049 0.000 0.970 839 R CB -0.321 29.923 30.300 -0.092 0.000 0.864 839 R HN 0.468 nan 8.270 nan 0.000 0.440 840 W N 2.110 123.212 121.300 -0.330 0.000 2.355 840 W HA -0.205 4.425 4.660 -0.050 0.000 0.309 840 W C 1.070 177.548 176.519 -0.068 0.000 1.206 840 W CA 1.493 58.683 57.345 -0.259 0.000 1.284 840 W CB -0.036 29.265 29.460 -0.266 0.000 1.145 840 W HN 0.044 nan 8.180 nan 0.000 0.502 841 K N 0.145 120.661 120.400 0.192 0.000 2.283 841 K HA -0.177 4.113 4.320 -0.050 0.000 0.202 841 K C 1.923 178.524 176.600 0.001 0.000 1.048 841 K CA 1.231 57.580 56.287 0.104 0.000 0.948 841 K CB -0.299 32.293 32.500 0.154 0.000 0.742 841 K HN 0.295 nan 8.250 nan 0.000 0.458 842 Q N 0.154 119.945 119.800 -0.016 0.000 2.472 842 Q HA 0.026 4.336 4.340 -0.050 0.000 0.208 842 Q C 0.309 176.258 176.000 -0.085 0.000 0.958 842 Q CA 0.497 56.277 55.803 -0.039 0.000 0.932 842 Q CB 0.261 28.983 28.738 -0.027 0.000 1.007 842 Q HN 0.232 nan 8.270 nan 0.000 0.508 843 L N 0.792 121.922 121.223 -0.155 0.000 2.935 843 L HA 0.185 4.495 4.340 -0.050 0.000 0.243 843 L C 0.611 177.331 176.870 -0.249 0.000 1.313 843 L CA -0.200 54.516 54.840 -0.207 0.000 0.969 843 L CB 0.603 42.500 42.059 -0.270 0.000 1.320 843 L HN 0.079 nan 8.230 nan 0.000 0.511 844 S N -2.785 112.820 115.700 -0.158 0.000 2.540 844 S HA 0.118 4.558 4.470 -0.050 0.000 0.218 844 S C 0.588 175.132 174.600 -0.093 0.000 0.977 844 S CA -0.543 57.578 58.200 -0.130 0.000 0.918 844 S CB -0.323 62.835 63.200 -0.069 0.000 0.806 844 S HN 0.508 nan 8.310 nan 0.000 0.496 845 N N 3.312 121.959 118.700 -0.088 0.000 2.492 845 N HA 0.149 4.859 4.740 -0.050 0.000 0.262 845 N C -1.990 173.479 175.510 -0.067 0.000 1.202 845 N CA -1.359 51.653 53.050 -0.064 0.000 0.926 845 N CB 0.740 39.193 38.487 -0.056 0.000 1.078 845 N HN 0.064 nan 8.380 nan 0.000 0.454 846 P HA -0.259 nan 4.420 nan 0.000 0.216 846 P C 1.458 178.732 177.300 -0.043 0.000 1.153 846 P CA 1.147 64.224 63.100 -0.040 0.000 0.858 846 P CB 0.127 31.814 31.700 -0.023 0.000 0.789 847 Q N -0.805 118.971 119.800 -0.041 0.000 2.436 847 Q HA -0.091 4.219 4.340 -0.050 0.000 0.209 847 Q C 1.877 177.846 176.000 -0.051 0.000 0.965 847 Q CA 1.020 56.800 55.803 -0.037 0.000 0.910 847 Q CB -1.525 27.195 28.738 -0.030 0.000 0.980 847 Q HN 0.475 nan 8.270 nan 0.000 0.491 848 Q N 0.044 119.800 119.800 -0.073 0.000 2.389 848 Q HA 0.145 4.455 4.340 -0.050 0.000 0.204 848 Q C 0.577 176.507 176.000 -0.118 0.000 0.944 848 Q CA 0.633 56.378 55.803 -0.096 0.000 0.908 848 Q CB 0.351 29.016 28.738 -0.122 0.000 1.002 848 Q HN 0.726 nan 8.270 nan 0.000 0.493 849 E N 0.645 120.779 120.200 -0.110 0.000 2.166 849 E HA 0.365 4.685 4.350 -0.050 0.000 0.275 849 E C -1.493 175.084 176.600 -0.038 0.000 0.941 849 E CA -0.461 55.877 56.400 -0.104 0.000 0.784 849 E CB 1.379 31.007 29.700 -0.120 0.000 1.115 849 E HN -0.161 nan 8.360 nan 0.000 0.399 850 V N 4.382 124.290 119.914 -0.010 0.000 2.656 850 V HA 0.336 4.426 4.120 -0.050 0.000 0.307 850 V C -0.506 175.624 176.094 0.060 0.000 1.051 850 V CA -0.771 61.542 62.300 0.021 0.000 0.893 850 V CB 1.831 33.663 31.823 0.016 0.000 0.999 850 V HN 0.747 nan 8.190 nan 0.000 0.426 851 Q N 2.639 122.483 119.800 0.073 0.000 2.387 851 Q HA 0.593 4.903 4.340 -0.050 0.000 0.273 851 Q C -1.084 174.987 176.000 0.118 0.000 1.089 851 Q CA -0.837 55.030 55.803 0.108 0.000 0.824 851 Q CB 2.749 31.552 28.738 0.108 0.000 1.367 851 Q HN 0.681 nan 8.270 nan 0.000 0.443 852 N N 0.888 119.689 118.700 0.168 0.000 2.242 852 N HA 0.557 5.267 4.740 -0.050 0.000 0.292 852 N C -1.853 173.816 175.510 0.264 0.000 1.125 852 N CA -0.476 52.704 53.050 0.217 0.000 0.783 852 N CB 1.544 40.178 38.487 0.245 0.000 1.558 852 N HN 0.541 nan 8.380 nan 0.000 0.472 853 I N 2.923 123.633 120.570 0.233 0.000 2.436 853 I HA 0.515 4.655 4.170 -0.050 0.000 0.289 853 I C -1.045 175.213 176.117 0.235 0.000 1.010 853 I CA -0.866 60.515 61.300 0.136 0.000 1.098 853 I CB 0.935 38.975 38.000 0.066 0.000 1.266 853 I HN 0.481 nan 8.210 nan 0.000 0.434 854 F N 3.582 123.602 119.950 0.117 0.000 2.631 854 F HA 0.655 5.153 4.527 -0.049 0.000 0.308 854 F C -0.769 175.117 175.800 0.142 0.000 1.097 854 F CA -1.411 56.657 58.000 0.114 0.000 0.952 854 F CB 0.988 40.055 39.000 0.111 0.000 1.307 854 F HN 0.137 nan 8.300 nan 0.000 0.450 855 K N 2.130 122.697 120.400 0.278 0.000 2.350 855 K HA 0.624 4.914 4.320 -0.050 0.000 0.279 855 K C -0.233 176.566 176.600 0.331 0.000 1.027 855 K CA 0.119 56.517 56.287 0.186 0.000 0.969 855 K CB 0.991 33.569 32.500 0.129 0.000 0.954 855 K HN 0.950 nan 8.250 nan 0.000 0.474 856 A N 4.649 127.625 122.820 0.261 0.000 2.522 856 A HA 0.071 4.362 4.320 -0.050 0.000 0.256 856 A C 0.357 178.052 177.584 0.184 0.000 1.086 856 A CA 0.144 52.407 52.037 0.377 0.000 0.763 856 A CB 0.010 19.180 19.000 0.284 0.000 1.024 856 A HN 0.915 nan 8.150 nan 0.000 0.502 857 K N 1.015 121.463 120.400 0.080 0.000 2.296 857 K HA 0.012 4.303 4.320 -0.050 0.000 0.200 857 K C 0.063 176.401 176.600 -0.436 0.000 1.048 857 K CA 0.837 56.970 56.287 -0.256 0.000 0.966 857 K CB 0.010 32.219 32.500 -0.486 0.000 0.754 857 K HN 0.828 nan 8.250 nan 0.000 0.466 858 H N -0.475 118.696 119.070 0.169 0.000 2.834 858 H HA 0.304 4.830 4.556 -0.050 0.000 0.369 858 H C -2.538 172.883 175.328 0.155 0.000 1.174 858 H CA -2.916 53.211 56.048 0.132 0.000 1.165 858 H CB 0.846 30.672 29.762 0.108 0.000 1.820 858 H HN -0.234 nan 8.280 nan 0.000 0.558 859 P HA 0.009 nan 4.420 nan 0.000 0.265 859 P C 0.053 177.479 177.300 0.211 0.000 1.187 859 P CA 0.387 63.589 63.100 0.170 0.000 0.766 859 P CB 0.451 32.226 31.700 0.124 0.000 0.820 860 M N 2.290 121.991 119.600 0.168 0.000 3.422 860 M HA 0.074 4.524 4.480 -0.050 0.000 0.248 860 M C 0.342 176.740 176.300 0.163 0.000 1.433 860 M CA 0.206 55.625 55.300 0.197 0.000 1.592 860 M CB -0.405 32.225 32.600 0.051 0.000 1.078 860 M HN 0.197 nan 8.290 nan 0.000 0.578 861 D N 1.025 121.528 120.400 0.171 0.000 2.396 861 D HA 0.138 4.748 4.640 -0.050 0.000 0.225 861 D C 0.766 177.149 176.300 0.139 0.000 1.121 861 D CA -0.008 54.068 54.000 0.126 0.000 0.853 861 D CB 1.268 42.126 40.800 0.097 0.000 1.043 861 D HN 0.345 nan 8.370 nan 0.000 0.500 862 T N 3.206 117.859 114.554 0.164 0.000 2.665 862 T HA -0.176 4.144 4.350 -0.050 0.000 0.268 862 T C 1.425 176.227 174.700 0.170 0.000 1.035 862 T CA 1.134 63.383 62.100 0.247 0.000 1.151 862 T CB 0.158 69.162 68.868 0.226 0.000 0.862 862 T HN 0.469 nan 8.240 nan 0.000 0.438 863 E N 0.689 120.954 120.200 0.108 0.000 2.106 863 E HA 0.040 4.361 4.350 -0.050 0.000 0.192 863 E C 2.299 178.924 176.600 0.041 0.000 0.984 863 E CA 0.621 57.064 56.400 0.073 0.000 0.806 863 E CB -0.368 29.363 29.700 0.052 0.000 0.750 863 E HN 0.528 nan 8.360 nan 0.000 0.458 864 I N 1.074 121.667 120.570 0.037 0.000 2.252 864 I HA -0.215 3.925 4.170 -0.050 0.000 0.245 864 I C 2.230 178.357 176.117 0.016 0.000 1.102 864 I CA 1.139 62.448 61.300 0.015 0.000 1.385 864 I CB -0.396 37.612 38.000 0.013 0.000 1.064 864 I HN 0.053 nan 8.210 nan 0.000 0.414 865 T N 0.817 115.377 114.554 0.010 0.000 2.684 865 T HA -0.202 4.118 4.350 -0.050 0.000 0.267 865 T C 1.897 176.492 174.700 -0.175 0.000 1.036 865 T CA 1.375 63.430 62.100 -0.076 0.000 1.148 865 T CB -0.172 68.440 68.868 -0.427 0.000 0.863 865 T HN 0.309 nan 8.240 nan 0.000 0.436 866 K N 1.102 121.409 120.400 -0.155 0.000 2.032 866 K HA -0.013 4.277 4.320 -0.050 0.000 0.209 866 K C 2.678 179.275 176.600 -0.005 0.000 1.048 866 K CA 1.290 57.546 56.287 -0.051 0.000 0.927 866 K CB -0.322 32.218 32.500 0.066 0.000 0.712 866 K HN 0.292 nan 8.250 nan 0.000 0.441 867 A N 1.824 124.645 122.820 0.001 0.000 1.933 867 A HA -0.173 4.117 4.320 -0.050 0.000 0.218 867 A C 1.892 179.477 177.584 0.002 0.000 1.175 867 A CA 1.393 53.431 52.037 0.001 0.000 0.628 867 A CB -0.205 18.788 19.000 -0.010 0.000 0.814 867 A HN 0.123 nan 8.150 nan 0.000 0.444 868 K N -0.413 119.989 120.400 0.003 0.000 2.097 868 K HA -0.014 4.276 4.320 -0.050 0.000 0.205 868 K C 1.860 178.503 176.600 0.072 0.000 1.050 868 K CA 1.235 57.512 56.287 -0.017 0.000 0.938 868 K CB -0.401 32.025 32.500 -0.123 0.000 0.718 868 K HN 0.576 nan 8.250 nan 0.000 0.442 869 I N 1.104 121.743 120.570 0.116 0.000 2.226 869 I HA -0.281 3.859 4.170 -0.050 0.000 0.245 869 I C 2.326 178.539 176.117 0.160 0.000 1.100 869 I CA 1.188 62.582 61.300 0.155 0.000 1.374 869 I CB -0.269 37.778 38.000 0.077 0.000 1.057 869 I HN 0.059 nan 8.210 nan 0.000 0.413 870 I N 0.618 121.238 120.570 0.083 0.000 2.226 870 I HA -0.220 3.920 4.170 -0.050 0.000 0.245 870 I C 2.629 178.774 176.117 0.048 0.000 1.100 870 I CA 1.657 62.986 61.300 0.048 0.000 1.374 870 I CB -0.858 37.155 38.000 0.021 0.000 1.057 870 I HN 0.270 nan 8.210 nan 0.000 0.413 871 G N 0.196 109.028 108.800 0.054 0.000 2.448 871 G HA2 -0.290 3.640 3.960 -0.050 0.000 0.219 871 G HA3 -0.290 3.640 3.960 -0.050 0.000 0.219 871 G C 1.563 176.514 174.900 0.084 0.000 1.127 871 G CA 0.198 45.321 45.100 0.038 0.000 0.766 871 G HN 0.300 nan 8.290 nan 0.000 0.552 872 F N 1.503 121.450 119.950 -0.005 0.000 2.293 872 F HA 0.196 4.692 4.527 -0.050 0.000 0.300 872 F C 2.096 177.972 175.800 0.127 0.000 1.086 872 F CA 1.438 59.471 58.000 0.056 0.000 1.375 872 F CB 0.257 39.331 39.000 0.125 0.000 1.045 872 F HN 0.284 nan 8.300 nan 0.000 0.516 873 G N -0.629 108.203 108.800 0.053 0.000 2.205 873 G HA2 -0.177 3.753 3.960 -0.050 0.000 0.180 873 G HA3 -0.177 3.753 3.960 -0.050 0.000 0.180 873 G C 0.344 174.922 174.900 -0.537 0.000 1.004 873 G CA 0.175 45.158 45.100 -0.195 0.000 0.670 873 G HN 0.551 nan 8.290 nan 0.000 0.496 874 S N 0.416 115.964 115.700 -0.253 0.000 2.584 874 S HA 0.752 5.192 4.470 -0.050 0.000 0.273 874 S C 0.949 175.477 174.600 -0.121 0.000 1.311 874 S CA 0.789 58.834 58.200 -0.258 0.000 1.034 874 S CB 0.920 64.232 63.200 0.187 0.000 0.939 874 S HN 1.710 nan 8.310 nan 0.000 0.513 875 A N 3.026 125.784 122.820 -0.103 0.000 2.386 875 A HA 0.497 4.787 4.320 -0.050 0.000 0.248 875 A C -0.453 177.140 177.584 0.015 0.000 1.082 875 A CA -0.390 51.628 52.037 -0.031 0.000 0.789 875 A CB 0.063 19.052 19.000 -0.017 0.000 1.025 875 A HN 0.825 nan 8.150 nan 0.000 0.490 876 L N 2.614 123.847 121.223 0.017 0.000 2.276 876 L HA 0.481 4.791 4.340 -0.050 0.000 0.286 876 L C -0.879 175.990 176.870 -0.001 0.000 1.024 876 L CA 0.002 54.862 54.840 0.032 0.000 0.826 876 L CB 0.640 42.731 42.059 0.055 0.000 1.211 876 L HN 0.564 nan 8.230 nan 0.000 0.422 877 L N 5.243 126.439 121.223 -0.045 0.000 2.255 877 L HA 0.441 4.751 4.340 -0.050 0.000 0.289 877 L C 0.165 176.961 176.870 -0.123 0.000 1.046 877 L CA -0.543 54.237 54.840 -0.101 0.000 0.816 877 L CB 0.714 42.657 42.059 -0.192 0.000 1.197 877 L HN 0.504 nan 8.230 nan 0.000 0.427 878 E N 3.227 123.377 120.200 -0.083 0.000 2.343 878 E HA 0.110 4.430 4.350 -0.050 0.000 0.269 878 E C 0.129 176.669 176.600 -0.099 0.000 1.047 878 E CA -0.289 56.062 56.400 -0.081 0.000 0.874 878 E CB 0.987 30.659 29.700 -0.046 0.000 1.033 878 E HN 0.488 nan 8.360 nan 0.000 0.409 879 E N 0.046 120.185 120.200 -0.103 0.000 2.476 879 E HA -0.198 4.122 4.350 -0.050 0.000 0.251 879 E C 0.516 177.064 176.600 -0.086 0.000 1.130 879 E CA 0.127 56.479 56.400 -0.081 0.000 0.736 879 E CB -1.496 28.176 29.700 -0.047 0.000 1.298 879 E HN 0.243 nan 8.360 nan 0.000 0.400 880 V N -0.334 119.479 119.914 -0.169 0.000 2.490 880 V HA -0.017 4.073 4.120 -0.050 0.000 0.238 880 V C 1.042 177.091 176.094 -0.074 0.000 1.056 880 V CA 1.064 63.225 62.300 -0.232 0.000 1.075 880 V CB 0.094 31.540 31.823 -0.629 0.000 0.746 880 V HN 0.291 nan 8.190 nan 0.000 0.479 881 D N 1.848 122.147 120.400 -0.168 0.000 2.371 881 D HA 0.078 4.688 4.640 -0.050 0.000 0.256 881 D C -1.524 174.740 176.300 -0.061 0.000 1.193 881 D CA -1.686 52.271 54.000 -0.071 0.000 0.881 881 D CB 1.841 42.548 40.800 -0.155 0.000 1.143 881 D HN 0.153 nan 8.370 nan 0.000 0.473 882 P HA -0.098 nan 4.420 nan 0.000 0.226 882 P C 0.302 177.561 177.300 -0.068 0.000 1.153 882 P CA 0.208 63.283 63.100 -0.041 0.000 0.777 882 P CB 0.215 31.894 31.700 -0.035 0.000 0.794 883 N N 1.698 120.347 118.700 -0.084 0.000 2.401 883 N HA 0.061 4.771 4.740 -0.050 0.000 0.255 883 N C -1.461 173.960 175.510 -0.148 0.000 1.110 883 N CA -2.103 50.886 53.050 -0.103 0.000 0.949 883 N CB 0.808 39.235 38.487 -0.099 0.000 1.110 883 N HN -0.015 nan 8.380 nan 0.000 0.490 884 P HA -0.011 nan 4.420 nan 0.000 0.237 884 P C 0.589 177.729 177.300 -0.267 0.000 1.178 884 P CA 0.443 63.434 63.100 -0.181 0.000 0.766 884 P CB 0.219 31.843 31.700 -0.126 0.000 0.876 885 A N -0.700 121.971 122.820 -0.247 0.000 2.066 885 A HA -0.033 4.257 4.320 -0.050 0.000 0.218 885 A C 1.149 178.431 177.584 -0.503 0.000 1.157 885 A CA 0.655 52.514 52.037 -0.297 0.000 0.670 885 A CB -0.687 18.207 19.000 -0.175 0.000 0.804 885 A HN 0.208 nan 8.150 nan 0.000 0.453 886 N N -1.048 117.384 118.700 -0.447 0.000 2.476 886 N HA 0.588 5.298 4.740 -0.050 0.000 0.275 886 N C -1.130 173.982 175.510 -0.663 0.000 1.190 886 N CA -0.124 52.668 53.050 -0.430 0.000 0.977 886 N CB 0.574 38.941 38.487 -0.200 0.000 1.200 886 N HN 0.146 nan 8.380 nan 0.000 0.515 887 F N -0.408 119.488 119.950 -0.090 0.000 2.520 887 F HA 0.541 5.039 4.527 -0.049 0.000 0.322 887 F C -0.013 175.710 175.800 -0.129 0.000 1.103 887 F CA -0.899 57.041 58.000 -0.101 0.000 0.926 887 F CB 1.494 40.441 39.000 -0.089 0.000 1.154 887 F HN -0.079 nan 8.300 nan 0.000 0.453 888 V N 1.621 121.525 119.914 -0.017 0.000 2.709 888 V HA 0.913 5.003 4.120 -0.050 0.000 0.308 888 V C -0.117 175.934 176.094 -0.073 0.000 1.062 888 V CA -0.717 61.483 62.300 -0.167 0.000 0.901 888 V CB 1.829 33.327 31.823 -0.541 0.000 1.003 888 V HN 0.958 nan 8.190 nan 0.000 0.425 889 G N 2.062 110.895 108.800 0.056 0.000 2.619 889 G HA2 0.898 4.828 3.960 -0.050 0.000 0.296 889 G HA3 0.898 4.828 3.960 -0.050 0.000 0.296 889 G C -1.262 173.813 174.900 0.291 0.000 1.334 889 G CA -0.288 44.905 45.100 0.154 0.000 0.934 889 G HN 1.219 nan 8.290 nan 0.000 0.476 890 A N -0.579 122.378 122.820 0.229 0.000 2.520 890 A HA 1.008 5.298 4.320 -0.050 0.000 0.298 890 A C -0.096 177.546 177.584 0.095 0.000 1.051 890 A CA 0.048 52.244 52.037 0.264 0.000 0.690 890 A CB 1.857 21.021 19.000 0.274 0.000 1.281 890 A HN 2.179 nan 8.150 nan 0.000 0.402 891 G N -0.278 108.619 108.800 0.161 0.000 2.600 891 G HA2 0.607 4.537 3.960 -0.050 0.000 0.293 891 G HA3 0.607 4.537 3.960 -0.050 0.000 0.293 891 G C -1.777 173.308 174.900 0.307 0.000 1.408 891 G CA -0.511 44.538 45.100 -0.085 0.000 0.782 891 G HN 0.800 nan 8.290 nan 0.000 0.482 892 I N 0.816 121.542 120.570 0.260 0.000 2.498 892 I HA 0.347 4.487 4.170 -0.050 0.000 0.290 892 I C -0.563 175.822 176.117 0.446 0.000 1.032 892 I CA -0.893 60.583 61.300 0.294 0.000 1.073 892 I CB 2.111 40.174 38.000 0.106 0.000 1.251 892 I HN 0.167 nan 8.210 nan 0.000 0.426 893 I N 5.441 126.204 120.570 0.322 0.000 2.352 893 I HA 0.164 4.304 4.170 -0.050 0.000 0.290 893 I C 0.231 176.444 176.117 0.159 0.000 1.036 893 I CA -0.095 61.372 61.300 0.277 0.000 1.336 893 I CB 0.198 38.251 38.000 0.088 0.000 1.407 893 I HN 0.438 nan 8.210 nan 0.000 0.497 894 H N 4.884 124.065 119.070 0.186 0.000 2.556 894 H HA 0.336 4.862 4.556 -0.050 0.000 0.310 894 H C 0.296 175.669 175.328 0.075 0.000 1.057 894 H CA -0.246 55.881 56.048 0.132 0.000 1.264 894 H CB 1.560 31.414 29.762 0.153 0.000 1.404 894 H HN 0.594 nan 8.280 nan 0.000 0.462 895 T N -0.676 113.927 114.554 0.081 0.000 2.907 895 T HA 0.181 4.501 4.350 -0.050 0.000 0.290 895 T C 1.208 175.909 174.700 0.002 0.000 1.066 895 T CA -1.079 61.017 62.100 -0.007 0.000 1.012 895 T CB 2.805 71.662 68.868 -0.019 0.000 1.184 895 T HN 0.532 nan 8.240 nan 0.000 0.522 896 K N -0.117 120.267 120.400 -0.027 0.000 2.097 896 K HA -0.104 4.186 4.320 -0.050 0.000 0.206 896 K C 1.919 178.516 176.600 -0.004 0.000 1.049 896 K CA 2.071 58.352 56.287 -0.011 0.000 0.933 896 K CB -0.505 31.978 32.500 -0.027 0.000 0.717 896 K HN 0.822 nan 8.250 nan 0.000 0.442 897 T N -3.543 111.005 114.554 -0.011 0.000 3.037 897 T HA 0.090 4.410 4.350 -0.050 0.000 0.251 897 T C 0.709 175.403 174.700 -0.010 0.000 1.079 897 T CA 0.118 62.212 62.100 -0.009 0.000 1.067 897 T CB 0.576 69.438 68.868 -0.011 0.000 0.948 897 T HN 0.088 nan 8.240 nan 0.000 0.496 898 T N 0.416 114.962 114.554 -0.013 0.000 2.786 898 T HA 0.439 4.759 4.350 -0.050 0.000 0.316 898 T C -2.396 172.282 174.700 -0.036 0.000 1.503 898 T CA -0.745 61.342 62.100 -0.022 0.000 1.019 898 T CB 2.065 70.923 68.868 -0.018 0.000 1.415 898 T HN 0.287 nan 8.240 nan 0.000 0.496 899 Q N 2.029 121.794 119.800 -0.058 0.000 2.365 899 Q HA 0.650 4.960 4.340 -0.050 0.000 0.269 899 Q C -1.029 174.936 176.000 -0.058 0.000 1.061 899 Q CA -1.098 54.645 55.803 -0.098 0.000 0.816 899 Q CB 2.277 30.897 28.738 -0.196 0.000 1.325 899 Q HN 0.451 nan 8.270 nan 0.000 0.446 900 I N 1.572 122.122 120.570 -0.033 0.000 2.418 900 I HA 0.351 4.491 4.170 -0.050 0.000 0.287 900 I C 0.369 176.507 176.117 0.036 0.000 1.008 900 I CA -0.391 60.904 61.300 -0.009 0.000 1.104 900 I CB 1.285 39.273 38.000 -0.020 0.000 1.264 900 I HN 0.681 nan 8.210 nan 0.000 0.438 901 G N 5.320 114.142 108.800 0.036 0.000 2.380 901 G HA2 0.432 4.362 3.960 -0.050 0.000 0.262 901 G HA3 0.432 4.362 3.960 -0.050 0.000 0.262 901 G C -0.571 174.388 174.900 0.098 0.000 1.243 901 G CA -0.052 45.098 45.100 0.083 0.000 0.865 901 G HN 0.692 nan 8.290 nan 0.000 0.513 902 C N 2.477 121.899 119.300 0.204 0.000 2.547 902 C HA 0.699 5.129 4.460 -0.050 0.000 0.313 902 C C 0.004 175.181 174.990 0.312 0.000 1.191 902 C CA -0.822 58.318 59.018 0.204 0.000 1.474 902 C CB 0.568 28.391 27.740 0.138 0.000 2.081 902 C HN 0.627 nan 8.230 nan 0.000 0.476 903 L N 3.411 124.799 121.223 0.276 0.000 2.354 903 L HA 0.903 5.213 4.340 -0.050 0.000 0.269 903 L C -0.718 176.461 176.870 0.515 0.000 1.005 903 L CA -0.653 54.449 54.840 0.436 0.000 0.819 903 L CB 1.622 43.919 42.059 0.396 0.000 1.311 903 L HN 0.659 nan 8.230 nan 0.000 0.423 904 L N 0.299 121.862 121.223 0.567 0.000 2.465 904 L HA 0.771 5.081 4.340 -0.050 0.000 0.257 904 L C -0.925 176.152 176.870 0.345 0.000 0.988 904 L CA -0.654 54.456 54.840 0.449 0.000 0.827 904 L CB 2.091 44.343 42.059 0.320 0.000 1.397 904 L HN 0.596 nan 8.230 nan 0.000 0.410 905 R N 1.967 122.634 120.500 0.278 0.000 2.538 905 R HA 0.754 5.064 4.340 -0.050 0.000 0.292 905 R C -2.178 174.200 176.300 0.131 0.000 1.008 905 R CA -0.740 55.437 56.100 0.128 0.000 0.896 905 R CB 2.004 32.333 30.300 0.048 0.000 1.187 905 R HN 0.842 nan 8.270 nan 0.000 0.440 906 L N 3.483 124.773 121.223 0.112 0.000 2.325 906 L HA 0.455 4.765 4.340 -0.050 0.000 0.281 906 L C -1.114 175.860 176.870 0.173 0.000 1.004 906 L CA -0.030 54.875 54.840 0.109 0.000 0.823 906 L CB 1.792 43.830 42.059 -0.034 0.000 1.236 906 L HN 0.637 nan 8.230 nan 0.000 0.415 907 E N 7.159 127.442 120.200 0.139 0.000 2.141 907 E HA 0.382 4.702 4.350 -0.050 0.000 0.259 907 E C -2.508 174.126 176.600 0.056 0.000 0.883 907 E CA -1.816 54.628 56.400 0.072 0.000 0.744 907 E CB 1.370 31.083 29.700 0.022 0.000 1.150 907 E HN 0.416 nan 8.360 nan 0.000 0.420 908 P HA 0.099 nan 4.420 nan 0.000 0.284 908 P C -0.818 176.345 177.300 -0.229 0.000 1.253 908 P CA -0.592 62.356 63.100 -0.254 0.000 0.800 908 P CB 0.896 32.506 31.700 -0.149 0.000 0.961 909 N N 3.142 121.659 118.700 -0.305 0.000 2.626 909 N HA 0.130 4.840 4.740 -0.050 0.000 0.242 909 N C 0.697 176.080 175.510 -0.212 0.000 1.005 909 N CA -0.366 52.564 53.050 -0.200 0.000 0.905 909 N CB 0.209 38.602 38.487 -0.157 0.000 1.128 909 N HN 0.077 nan 8.380 nan 0.000 0.512 910 L N 2.024 123.149 121.223 -0.164 0.000 2.141 910 L HA -0.037 4.273 4.340 -0.050 0.000 0.209 910 L C 2.458 179.271 176.870 -0.095 0.000 1.094 910 L CA 1.219 55.981 54.840 -0.131 0.000 0.763 910 L CB -0.333 41.676 42.059 -0.084 0.000 0.908 910 L HN 0.605 nan 8.230 nan 0.000 0.437 911 Q N -0.006 119.745 119.800 -0.081 0.000 2.084 911 Q HA -0.144 4.167 4.340 -0.050 0.000 0.202 911 Q C 2.021 177.984 176.000 -0.062 0.000 0.978 911 Q CA 1.928 57.695 55.803 -0.060 0.000 0.844 911 Q CB 0.015 28.722 28.738 -0.051 0.000 0.898 911 Q HN 0.493 nan 8.270 nan 0.000 0.426 912 A N -0.400 122.372 122.820 -0.081 0.000 2.195 912 A HA 0.031 4.321 4.320 -0.050 0.000 0.210 912 A C 0.893 178.425 177.584 -0.086 0.000 1.165 912 A CA 0.807 52.799 52.037 -0.074 0.000 0.806 912 A CB 0.091 19.044 19.000 -0.078 0.000 0.847 912 A HN 0.461 nan 8.150 nan 0.000 0.482 913 Q N -1.980 117.749 119.800 -0.119 0.000 2.487 913 Q HA -0.163 4.147 4.340 -0.050 0.000 0.279 913 Q C -0.378 175.529 176.000 -0.155 0.000 1.228 913 Q CA 1.183 56.912 55.803 -0.123 0.000 0.873 913 Q CB -1.928 26.780 28.738 -0.050 0.000 1.260 913 Q HN 0.716 nan 8.270 nan 0.000 0.471 914 M N -0.364 119.084 119.600 -0.252 0.000 2.619 914 M HA 0.567 5.017 4.480 -0.050 0.000 0.297 914 M C -0.943 175.069 176.300 -0.480 0.000 1.229 914 M CA -0.750 54.389 55.300 -0.268 0.000 0.860 914 M CB 2.001 34.509 32.600 -0.155 0.000 1.741 914 M HN 0.084 nan 8.290 nan 0.000 0.462 915 Y N -0.137 119.849 120.300 -0.523 0.000 2.524 915 Y HA 0.648 5.169 4.550 -0.049 0.000 0.344 915 Y C -0.419 175.169 175.900 -0.520 0.000 1.012 915 Y CA -0.776 56.969 58.100 -0.592 0.000 1.068 915 Y CB 1.905 39.773 38.460 -0.985 0.000 1.249 915 Y HN 0.506 nan 8.280 nan 0.000 0.468 916 R N 2.394 122.847 120.500 -0.078 0.000 2.437 916 R HA 0.642 4.952 4.340 -0.050 0.000 0.310 916 R C -2.108 174.246 176.300 0.090 0.000 0.955 916 R CA -0.855 55.247 56.100 0.003 0.000 0.851 916 R CB 1.074 31.392 30.300 0.030 0.000 1.161 916 R HN 0.666 nan 8.270 nan 0.000 0.446 917 L N 3.142 124.473 121.223 0.180 0.000 2.322 917 L HA 0.552 4.862 4.340 -0.050 0.000 0.281 917 L C -1.232 175.756 176.870 0.197 0.000 1.014 917 L CA 0.138 55.101 54.840 0.204 0.000 0.815 917 L CB 2.344 44.577 42.059 0.290 0.000 1.247 917 L HN 0.633 nan 8.230 nan 0.000 0.421 918 T N 5.993 120.680 114.554 0.222 0.000 2.812 918 T HA 0.553 4.873 4.350 -0.050 0.000 0.282 918 T C -0.824 174.047 174.700 0.284 0.000 0.990 918 T CA -0.489 61.769 62.100 0.263 0.000 0.960 918 T CB 1.201 70.304 68.868 0.391 0.000 0.948 918 T HN 0.323 nan 8.240 nan 0.000 0.438 919 L N 3.497 124.826 121.223 0.177 0.000 2.329 919 L HA 0.590 4.900 4.340 -0.050 0.000 0.279 919 L C 0.200 177.075 176.870 0.008 0.000 1.014 919 L CA -0.497 54.424 54.840 0.134 0.000 0.814 919 L CB 1.706 43.810 42.059 0.075 0.000 1.257 919 L HN 0.558 nan 8.230 nan 0.000 0.424 920 R N 1.562 122.029 120.500 -0.055 0.000 2.513 920 R HA 0.662 4.972 4.340 -0.050 0.000 0.301 920 R C -0.466 175.768 176.300 -0.110 0.000 0.968 920 R CA -0.477 55.488 56.100 -0.225 0.000 0.872 920 R CB 2.484 32.416 30.300 -0.613 0.000 1.177 920 R HN 0.781 nan 8.270 nan 0.000 0.444 921 T N -2.356 112.136 114.554 -0.103 0.000 2.816 921 T HA 0.138 4.458 4.350 -0.050 0.000 0.299 921 T C 0.846 175.500 174.700 -0.076 0.000 1.230 921 T CA -0.593 61.468 62.100 -0.066 0.000 1.007 921 T CB 1.522 70.360 68.868 -0.049 0.000 1.289 921 T HN 0.431 nan 8.240 nan 0.000 0.508 922 S N -0.368 115.298 115.700 -0.057 0.000 2.561 922 S HA 0.143 4.583 4.470 -0.050 0.000 0.225 922 S C 0.542 175.113 174.600 -0.048 0.000 0.977 922 S CA 0.157 58.325 58.200 -0.054 0.000 0.926 922 S CB -0.521 62.655 63.200 -0.041 0.000 0.769 922 S HN 0.803 nan 8.310 nan 0.000 0.533 923 K N 1.347 121.718 120.400 -0.048 0.000 2.463 923 K HA 0.213 4.503 4.320 -0.050 0.000 0.255 923 K C -0.032 176.541 176.600 -0.044 0.000 0.942 923 K CA -0.328 55.934 56.287 -0.042 0.000 0.814 923 K CB 1.317 33.795 32.500 -0.037 0.000 1.122 923 K HN 0.034 nan 8.250 nan 0.000 0.425 924 D N 2.359 122.736 120.400 -0.038 0.000 2.133 924 D HA -0.252 4.358 4.640 -0.050 0.000 0.195 924 D C 1.286 177.566 176.300 -0.032 0.000 0.997 924 D CA 2.436 56.415 54.000 -0.035 0.000 0.840 924 D CB -0.703 40.080 40.800 -0.028 0.000 0.947 924 D HN 0.688 nan 8.370 nan 0.000 0.452 925 T N -1.427 113.109 114.554 -0.031 0.000 2.867 925 T HA -0.070 4.250 4.350 -0.050 0.000 0.268 925 T C 2.223 176.894 174.700 -0.048 0.000 1.057 925 T CA 1.237 63.318 62.100 -0.031 0.000 1.136 925 T CB -0.795 68.059 68.868 -0.023 0.000 0.874 925 T HN 0.106 nan 8.240 nan 0.000 0.466 926 V N 1.693 121.572 119.914 -0.058 0.000 2.379 926 V HA -0.125 3.965 4.120 -0.050 0.000 0.245 926 V C 3.057 179.106 176.094 -0.076 0.000 1.044 926 V CA 1.895 64.144 62.300 -0.085 0.000 1.036 926 V CB -0.913 30.856 31.823 -0.089 0.000 0.664 926 V HN 0.504 nan 8.190 nan 0.000 0.453 927 S N -0.366 115.301 115.700 -0.055 0.000 2.370 927 S HA -0.299 4.141 4.470 -0.050 0.000 0.226 927 S C 2.011 176.598 174.600 -0.021 0.000 1.033 927 S CA 1.893 60.070 58.200 -0.038 0.000 1.011 927 S CB -0.356 62.820 63.200 -0.039 0.000 0.852 927 S HN 0.586 nan 8.310 nan 0.000 0.457 928 Q N 1.635 121.422 119.800 -0.022 0.000 2.050 928 Q HA -0.079 4.231 4.340 -0.050 0.000 0.202 928 Q C 2.148 178.142 176.000 -0.011 0.000 0.980 928 Q CA 1.648 57.445 55.803 -0.011 0.000 0.840 928 Q CB -0.316 28.415 28.738 -0.011 0.000 0.898 928 Q HN 0.272 nan 8.270 nan 0.000 0.424 929 R N -0.173 120.309 120.500 -0.029 0.000 2.066 929 R HA -0.001 4.309 4.340 -0.050 0.000 0.232 929 R C 2.159 178.457 176.300 -0.003 0.000 1.131 929 R CA 1.617 57.698 56.100 -0.032 0.000 0.955 929 R CB -0.760 29.489 30.300 -0.084 0.000 0.851 929 R HN 0.435 nan 8.270 nan 0.000 0.432 930 L N -0.677 120.540 121.223 -0.010 0.000 2.093 930 L HA -0.188 4.122 4.340 -0.050 0.000 0.208 930 L C 2.709 179.624 176.870 0.076 0.000 1.085 930 L CA 1.283 56.177 54.840 0.090 0.000 0.755 930 L CB -0.626 41.447 42.059 0.023 0.000 0.904 930 L HN 0.369 nan 8.230 nan 0.000 0.435 931 C N 1.064 120.381 119.300 0.027 0.000 2.429 931 C HA -0.182 4.248 4.460 -0.050 0.000 0.277 931 C C 2.866 177.847 174.990 -0.016 0.000 1.262 931 C CA 1.525 60.552 59.018 0.015 0.000 1.733 931 C CB -0.775 26.987 27.740 0.036 0.000 2.010 931 C HN 0.693 nan 8.230 nan 0.000 0.483 932 E N 0.236 120.434 120.200 -0.004 0.000 2.107 932 E HA -0.152 4.168 4.350 -0.050 0.000 0.191 932 E C 2.095 178.679 176.600 -0.027 0.000 0.982 932 E CA 1.143 57.531 56.400 -0.021 0.000 0.809 932 E CB -0.546 29.153 29.700 -0.001 0.000 0.756 932 E HN 0.650 nan 8.360 nan 0.000 0.459 933 L N 0.271 121.511 121.223 0.029 0.000 2.005 933 L HA -0.149 4.161 4.340 -0.050 0.000 0.207 933 L C 2.654 179.486 176.870 -0.062 0.000 1.072 933 L CA 0.721 55.606 54.840 0.075 0.000 0.744 933 L CB -0.381 41.819 42.059 0.236 0.000 0.895 933 L HN 0.192 nan 8.230 nan 0.000 0.433 934 L N -0.795 120.299 121.223 -0.214 0.000 2.141 934 L HA -0.126 4.184 4.340 -0.050 0.000 0.209 934 L C 2.528 179.229 176.870 -0.282 0.000 1.094 934 L CA 1.501 56.051 54.840 -0.483 0.000 0.763 934 L CB -0.493 41.124 42.059 -0.736 0.000 0.908 934 L HN 0.080 nan 8.230 nan 0.000 0.437 935 S N -0.365 115.160 115.700 -0.292 0.000 2.419 935 S HA -0.122 4.318 4.470 -0.050 0.000 0.235 935 S C 1.507 175.638 174.600 -0.783 0.000 1.019 935 S CA 1.081 58.889 58.200 -0.653 0.000 0.982 935 S CB -0.262 62.610 63.200 -0.547 0.000 0.789 935 S HN 0.498 nan 8.310 nan 0.000 0.490 936 E N 0.630 120.584 120.200 -0.409 0.000 2.489 936 E HA 0.095 4.415 4.350 -0.050 0.000 0.193 936 E C 1.269 177.714 176.600 -0.258 0.000 1.057 936 E CA 0.191 56.421 56.400 -0.284 0.000 0.866 936 E CB 0.032 29.656 29.700 -0.126 0.000 0.916 936 E HN 0.481 nan 8.360 nan 0.000 0.500 937 Q N -0.736 118.799 119.800 -0.442 0.000 2.384 937 Q HA 0.165 4.475 4.340 -0.050 0.000 0.207 937 Q C 0.253 175.830 176.000 -0.704 0.000 0.904 937 Q CA 0.301 55.715 55.803 -0.649 0.000 0.933 937 Q CB 0.341 28.461 28.738 -1.031 0.000 1.077 937 Q HN 0.161 nan 8.270 nan 0.000 0.522 938 F N 0.000 119.959 119.950 0.015 0.000 2.286 938 F HA 0.000 4.498 4.527 -0.049 0.000 0.279 938 F CA 0.000 58.065 58.000 0.108 0.000 1.383 938 F CB 0.000 38.811 39.000 -0.315 0.000 1.145 938 F HN 0.000 nan 8.300 nan 0.000 0.574