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 1xa8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GHMVDTSGVK IHPAVDNGIK PAQPGFAGGT LHCKCSTNPV RVAVRAQTAH DATA SEQUENCE NHVCGCTKCW KPEGAIFSQV AVVGRDALEV LEGAEKLEIV NAEAPIQRHR DATA SEQUENCE CRDCGVHMYG RIENRDHPFY GLDFVHTELS DEDGWSAPEF AAFVSSIIES DATA SEQUENCE GVDPSRMEAI RARLRELGLE PYDALSPPLM DAIATHIAKR SGALAA 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.973 174.900 0.121 0.000 0.946 1 G CA 0.000 45.130 45.100 0.051 0.000 0.502 2 H N 0.180 119.248 119.070 -0.003 0.000 3.081 2 H HA 0.222 4.778 4.556 0.000 0.000 0.322 2 H C 0.022 175.348 175.328 -0.003 0.000 1.266 2 H CA -0.879 55.167 56.048 -0.004 0.000 1.279 2 H CB 1.704 31.463 29.762 -0.004 0.000 1.954 2 H HN 0.039 nan 8.280 nan 0.000 0.530 3 M N 1.846 121.368 119.600 -0.130 0.000 2.615 3 M HA 0.164 4.644 4.480 -0.000 0.000 0.262 3 M C 0.139 176.339 176.300 -0.167 0.000 1.198 3 M CA 0.566 55.796 55.300 -0.117 0.000 1.165 3 M CB 0.474 33.019 32.600 -0.092 0.000 1.310 3 M HN 0.121 nan 8.290 nan 0.000 0.494 4 V N 1.274 120.981 119.914 -0.345 0.000 2.495 4 V HA 0.287 4.407 4.120 -0.000 0.000 0.298 4 V C -0.471 175.490 176.094 -0.222 0.000 1.031 4 V CA -1.316 60.840 62.300 -0.240 0.000 0.871 4 V CB 2.397 34.104 31.823 -0.193 0.000 0.988 4 V HN 0.128 nan 8.190 nan 0.000 0.432 5 D N 2.663 123.039 120.400 -0.041 0.000 2.325 5 D HA 0.170 4.810 4.640 -0.000 0.000 0.251 5 D C 0.526 176.862 176.300 0.061 0.000 1.196 5 D CA 0.246 54.283 54.000 0.061 0.000 0.866 5 D CB 1.798 42.627 40.800 0.048 0.000 1.101 5 D HN 0.601 nan 8.370 nan 0.000 0.476 6 T N 1.525 116.158 114.554 0.131 0.000 3.044 6 T HA 0.050 4.400 4.350 -0.000 0.000 0.260 6 T C 0.340 175.084 174.700 0.073 0.000 1.019 6 T CA -0.185 61.982 62.100 0.111 0.000 0.921 6 T CB 0.230 69.225 68.868 0.211 0.000 1.053 6 T HN 0.336 nan 8.240 nan 0.000 0.533 7 S N 0.690 116.427 115.700 0.062 0.000 2.558 7 S HA 0.377 4.847 4.470 -0.000 0.000 0.288 7 S C 1.694 176.309 174.600 0.025 0.000 1.318 7 S CA 0.273 58.493 58.200 0.033 0.000 1.056 7 S CB 0.366 63.581 63.200 0.025 0.000 0.853 7 S HN 0.627 nan 8.310 nan 0.000 0.505 8 G N 0.873 109.682 108.800 0.016 0.000 2.196 8 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.268 8 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.268 8 G C 0.152 175.062 174.900 0.016 0.000 0.975 8 G CA 0.215 45.322 45.100 0.012 0.000 0.648 8 G HN 0.880 nan 8.290 nan 0.000 0.538 9 V N 2.347 122.275 119.914 0.023 0.000 2.415 9 V HA 0.371 4.491 4.120 -0.000 0.000 0.267 9 V C 0.371 176.482 176.094 0.028 0.000 1.042 9 V CA -0.176 62.143 62.300 0.031 0.000 1.000 9 V CB 1.147 32.992 31.823 0.037 0.000 1.015 9 V HN 0.225 nan 8.190 nan 0.000 0.478 10 K N 5.085 125.505 120.400 0.032 0.000 2.123 10 K HA 0.578 4.898 4.320 -0.000 0.000 0.259 10 K C 0.173 176.818 176.600 0.075 0.000 0.960 10 K CA -0.719 55.587 56.287 0.030 0.000 0.872 10 K CB 2.357 34.863 32.500 0.009 0.000 1.079 10 K HN 0.292 nan 8.250 nan 0.000 0.440 11 I N -0.223 120.395 120.570 0.080 0.000 3.623 11 I HA 0.107 4.277 4.170 -0.000 0.000 0.253 11 I C 0.299 176.550 176.117 0.223 0.000 1.144 11 I CA 0.677 62.067 61.300 0.151 0.000 1.461 11 I CB -0.060 37.917 38.000 -0.038 0.000 1.575 11 I HN 0.612 nan 8.210 nan 0.000 0.445 12 H N 2.404 121.484 119.070 0.017 0.000 3.085 12 H HA 0.219 4.775 4.556 -0.000 0.000 0.356 12 H C -2.469 172.845 175.328 -0.025 0.000 1.178 12 H CA -1.081 54.963 56.048 -0.007 0.000 1.214 12 H CB 3.005 32.764 29.762 -0.005 0.000 1.881 12 H HN -0.210 nan 8.280 nan 0.000 0.538 13 P HA -0.084 nan 4.420 nan 0.000 0.221 13 P C 0.962 178.256 177.300 -0.011 0.000 1.145 13 P CA 1.572 64.562 63.100 -0.182 0.000 0.795 13 P CB -0.032 31.511 31.700 -0.261 0.000 0.775 14 A N -0.256 122.683 122.820 0.197 0.000 2.119 14 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 14 A C 1.993 179.651 177.584 0.123 0.000 1.152 14 A CA 1.406 53.570 52.037 0.211 0.000 0.708 14 A CB -0.926 18.243 19.000 0.281 0.000 0.805 14 A HN 0.237 nan 8.150 nan 0.000 0.460 15 V N -4.555 115.432 119.914 0.121 0.000 3.604 15 V HA 0.134 4.254 4.120 -0.000 0.000 0.277 15 V C 1.132 177.239 176.094 0.021 0.000 1.399 15 V CA 0.869 63.194 62.300 0.041 0.000 1.034 15 V CB -0.062 31.764 31.823 0.005 0.000 0.824 15 V HN 0.163 nan 8.190 nan 0.000 0.439 16 D N 2.481 122.896 120.400 0.024 0.000 2.097 16 D HA -0.064 4.576 4.640 -0.000 0.000 0.197 16 D C 0.628 176.928 176.300 0.001 0.000 0.984 16 D CA 1.825 55.828 54.000 0.005 0.000 0.826 16 D CB -0.233 40.565 40.800 -0.005 0.000 0.973 16 D HN 0.638 nan 8.370 nan 0.000 0.460 17 N N -0.130 118.572 118.700 0.003 0.000 2.914 17 N HA 0.481 5.221 4.740 -0.000 0.000 0.304 17 N C -0.625 174.889 175.510 0.006 0.000 1.727 17 N CA -0.149 52.902 53.050 0.002 0.000 0.986 17 N CB 1.511 39.997 38.487 -0.000 0.000 1.297 17 N HN 0.102 nan 8.380 nan 0.000 0.490 18 G N 0.718 109.521 108.800 0.006 0.000 3.067 18 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.686 18 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.686 18 G C -0.914 173.992 174.900 0.011 0.000 1.119 18 G CA -1.003 44.101 45.100 0.007 0.000 0.790 18 G HN 0.233 nan 8.290 nan 0.000 0.605 19 I N 2.338 122.912 120.570 0.007 0.000 2.336 19 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 19 I C 0.780 176.901 176.117 0.006 0.000 0.991 19 I CA -0.780 60.524 61.300 0.006 0.000 1.227 19 I CB 1.588 39.587 38.000 -0.002 0.000 1.366 19 I HN 0.281 nan 8.210 nan 0.000 0.466 20 K N 7.505 127.910 120.400 0.009 0.000 2.276 20 K HA 0.328 4.648 4.320 -0.000 0.000 0.283 20 K C -2.208 174.388 176.600 -0.007 0.000 1.044 20 K CA -1.379 54.911 56.287 0.005 0.000 0.944 20 K CB 0.691 33.201 32.500 0.016 0.000 1.012 20 K HN 0.373 nan 8.250 nan 0.000 0.472 21 P HA 0.066 nan 4.420 nan 0.000 0.274 21 P C -0.561 176.708 177.300 -0.052 0.000 1.237 21 P CA -0.429 62.658 63.100 -0.022 0.000 0.793 21 P CB 0.715 32.406 31.700 -0.015 0.000 0.977 22 A N 2.466 125.250 122.820 -0.060 0.000 2.547 22 A HA 0.101 4.421 4.320 -0.000 0.000 0.233 22 A C 0.430 177.969 177.584 -0.075 0.000 1.067 22 A CA 0.284 52.260 52.037 -0.101 0.000 0.763 22 A CB -0.303 18.661 19.000 -0.060 0.000 1.007 22 A HN 0.530 nan 8.150 nan 0.000 0.506 23 Q N 0.351 120.103 119.800 -0.080 0.000 2.351 23 Q HA 0.519 4.859 4.340 -0.000 0.000 0.273 23 Q C -2.557 173.462 176.000 0.032 0.000 1.077 23 Q CA -1.936 53.862 55.803 -0.008 0.000 0.843 23 Q CB 1.008 29.752 28.738 0.009 0.000 1.367 23 Q HN 0.569 nan 8.270 nan 0.000 0.449 24 P HA 0.134 nan 4.420 nan 0.000 0.271 24 P C 0.418 177.734 177.300 0.027 0.000 1.216 24 P CA 0.371 63.485 63.100 0.022 0.000 0.771 24 P CB 0.337 32.042 31.700 0.009 0.000 0.864 25 G N 2.054 110.866 108.800 0.019 0.000 2.179 25 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 25 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 25 G C -0.130 174.757 174.900 -0.022 0.000 1.010 25 G CA -0.292 44.803 45.100 -0.008 0.000 0.736 25 G HN 0.566 nan 8.290 nan 0.000 0.513 26 F N 0.817 120.694 119.950 -0.123 0.000 2.504 26 F HA 0.490 5.017 4.527 0.000 0.000 0.369 26 F C 1.002 176.679 175.800 -0.204 0.000 1.082 26 F CA 0.354 58.239 58.000 -0.193 0.000 1.216 26 F CB 1.022 39.874 39.000 -0.247 0.000 1.108 26 F HN 0.216 nan 8.300 nan 0.000 0.554 27 A N 4.618 126.942 122.820 -0.827 0.000 2.538 27 A HA 0.663 4.982 4.320 -0.000 0.000 0.269 27 A C 0.687 177.870 177.584 -0.668 0.000 1.231 27 A CA 0.338 52.055 52.037 -0.534 0.000 0.948 27 A CB -0.781 18.013 19.000 -0.343 0.000 1.110 27 A HN 1.564 nan 8.150 nan 0.000 0.529 28 G N -2.154 105.852 108.800 -1.322 0.000 2.331 28 G HA2 0.506 4.466 3.960 -0.000 0.000 0.479 28 G HA3 0.506 4.466 3.960 -0.000 0.000 0.479 28 G C 0.053 174.499 174.900 -0.758 0.000 1.262 28 G CA -0.148 44.468 45.100 -0.807 0.000 1.029 28 G HN 1.994 nan 8.290 nan 0.000 0.487 29 G N -2.669 106.068 108.800 -0.104 0.000 2.335 29 G HA2 0.700 4.660 3.960 -0.000 0.000 0.291 29 G HA3 0.700 4.660 3.960 -0.000 0.000 0.291 29 G C -1.035 174.053 174.900 0.314 0.000 1.261 29 G CA 0.803 45.992 45.100 0.149 0.000 0.871 29 G HN 1.506 nan 8.290 nan 0.000 0.491 30 T N 0.766 115.515 114.554 0.325 0.000 2.807 30 T HA 0.617 4.967 4.350 -0.000 0.000 0.279 30 T C -0.822 174.023 174.700 0.242 0.000 0.993 30 T CA -0.312 61.929 62.100 0.235 0.000 0.970 30 T CB 1.461 70.425 68.868 0.160 0.000 0.950 30 T HN 0.348 nan 8.240 nan 0.000 0.441 31 L N 4.180 125.487 121.223 0.139 0.000 2.309 31 L HA 0.554 4.894 4.340 -0.000 0.000 0.282 31 L C 0.117 177.038 176.870 0.085 0.000 1.036 31 L CA -0.510 54.353 54.840 0.039 0.000 0.806 31 L CB 0.712 42.743 42.059 -0.048 0.000 1.220 31 L HN 0.816 nan 8.230 nan 0.000 0.429 32 H N -0.264 118.808 119.070 0.003 0.000 2.768 32 H HA 0.665 5.221 4.556 0.000 0.000 0.371 32 H C 0.024 175.328 175.328 -0.041 0.000 1.151 32 H CA -1.247 54.797 56.048 -0.007 0.000 1.165 32 H CB 0.930 30.698 29.762 0.011 0.000 1.722 32 H HN 0.789 nan 8.280 nan 0.000 0.543 33 C N 1.715 121.029 119.300 0.023 0.000 2.641 33 C HA 0.386 4.846 4.460 -0.000 0.000 0.318 33 C C 1.093 176.104 174.990 0.035 0.000 1.490 33 C CA -0.756 58.224 59.018 -0.063 0.000 2.260 33 C CB 0.141 27.844 27.740 -0.060 0.000 2.103 33 C HN 1.028 nan 8.230 nan 0.000 0.641 34 K N -0.409 119.989 120.400 -0.003 0.000 2.417 34 K HA 0.189 4.509 4.320 -0.000 0.000 0.196 34 K C 0.086 176.722 176.600 0.060 0.000 1.023 34 K CA -0.191 56.128 56.287 0.053 0.000 1.122 34 K CB -0.263 32.264 32.500 0.045 0.000 0.850 34 K HN 0.640 nan 8.250 nan 0.000 0.521 35 C N 1.965 121.294 119.300 0.049 0.000 2.648 35 C HA -0.002 4.458 4.460 -0.000 0.000 0.419 35 C C 2.031 177.045 174.990 0.040 0.000 1.352 35 C CA -0.359 58.681 59.018 0.038 0.000 1.816 35 C CB 0.444 28.200 27.740 0.026 0.000 2.598 35 C HN 0.553 nan 8.230 nan 0.000 0.598 36 S N 1.814 117.533 115.700 0.031 0.000 2.419 36 S HA -0.065 4.405 4.470 -0.000 0.000 0.235 36 S C 0.654 175.262 174.600 0.013 0.000 1.019 36 S CA 1.263 59.478 58.200 0.024 0.000 0.982 36 S CB -0.593 62.619 63.200 0.021 0.000 0.789 36 S HN 0.979 nan 8.310 nan 0.000 0.490 37 T N -1.445 113.116 114.554 0.012 0.000 2.894 37 T HA 0.543 4.893 4.350 -0.000 0.000 0.309 37 T C -0.908 173.796 174.700 0.008 0.000 1.208 37 T CA -0.959 61.145 62.100 0.006 0.000 1.016 37 T CB 1.082 69.952 68.868 0.004 0.000 1.192 37 T HN -0.007 nan 8.240 nan 0.000 0.491 38 N N 0.729 119.431 118.700 0.004 0.000 2.714 38 N HA -0.094 4.646 4.740 -0.000 0.000 0.252 38 N C -2.465 173.053 175.510 0.014 0.000 1.014 38 N CA 0.742 53.795 53.050 0.006 0.000 0.735 38 N CB -1.349 37.142 38.487 0.007 0.000 0.924 38 N HN 0.726 nan 8.380 nan 0.000 0.540 39 P HA 0.147 nan 4.420 nan 0.000 0.275 39 P C 0.408 177.732 177.300 0.040 0.000 1.228 39 P CA -0.422 62.700 63.100 0.037 0.000 0.786 39 P CB 0.828 32.566 31.700 0.065 0.000 0.927 40 V N 3.860 123.796 119.914 0.037 0.000 2.814 40 V HA -0.034 4.086 4.120 -0.000 0.000 0.307 40 V C 1.211 177.344 176.094 0.065 0.000 1.089 40 V CA 0.666 62.991 62.300 0.041 0.000 1.212 40 V CB -0.840 31.003 31.823 0.033 0.000 0.912 40 V HN 0.518 nan 8.190 nan 0.000 0.497 41 R N 2.759 123.294 120.500 0.058 0.000 2.575 41 R HA 0.734 5.074 4.340 -0.000 0.000 0.293 41 R C -1.309 175.019 176.300 0.047 0.000 0.983 41 R CA -0.649 55.494 56.100 0.072 0.000 0.887 41 R CB 2.335 32.670 30.300 0.058 0.000 1.184 41 R HN 0.599 nan 8.270 nan 0.000 0.445 42 V N 0.652 120.596 119.914 0.049 0.000 2.686 42 V HA 0.776 4.896 4.120 -0.000 0.000 0.306 42 V C -0.754 175.359 176.094 0.031 0.000 1.065 42 V CA -0.575 61.733 62.300 0.013 0.000 0.894 42 V CB 1.767 33.573 31.823 -0.028 0.000 1.004 42 V HN 0.905 nan 8.190 nan 0.000 0.424 43 A N 5.334 128.160 122.820 0.010 0.000 2.366 43 A HA 0.720 5.040 4.320 -0.000 0.000 0.272 43 A C -0.288 177.317 177.584 0.035 0.000 1.135 43 A CA -0.293 51.764 52.037 0.033 0.000 0.804 43 A CB 0.878 19.879 19.000 0.001 0.000 1.064 43 A HN 1.522 nan 8.150 nan 0.000 0.499 44 V N 4.677 124.664 119.914 0.121 0.000 2.305 44 V HA 0.269 4.389 4.120 -0.000 0.000 0.275 44 V C 0.582 176.754 176.094 0.130 0.000 1.020 44 V CA -0.391 62.002 62.300 0.155 0.000 0.811 44 V CB 0.780 32.773 31.823 0.283 0.000 1.031 44 V HN 0.984 nan 8.190 nan 0.000 0.439 45 R N 2.527 123.045 120.500 0.031 0.000 2.568 45 R HA 0.639 4.979 4.340 -0.000 0.000 0.288 45 R C 0.357 176.625 176.300 -0.054 0.000 1.077 45 R CA 0.144 56.222 56.100 -0.037 0.000 1.102 45 R CB 0.688 30.960 30.300 -0.047 0.000 1.278 45 R HN 0.681 nan 8.270 nan 0.000 0.560 46 A N 0.486 123.301 122.820 -0.007 0.000 2.569 46 A HA 0.386 4.706 4.320 -0.000 0.000 0.290 46 A C -1.310 176.317 177.584 0.071 0.000 1.136 46 A CA -0.797 51.235 52.037 -0.007 0.000 0.710 46 A CB 1.445 20.453 19.000 0.013 0.000 1.303 46 A HN 0.125 nan 8.150 nan 0.000 0.413 47 Q N 0.541 120.389 119.800 0.080 0.000 2.373 47 Q HA 0.508 4.848 4.340 -0.000 0.000 0.255 47 Q C 0.444 176.558 176.000 0.190 0.000 0.980 47 Q CA 0.724 56.652 55.803 0.208 0.000 0.882 47 Q CB 0.670 29.513 28.738 0.175 0.000 1.249 47 Q HN 0.949 nan 8.270 nan 0.000 0.438 48 T N 0.018 114.727 114.554 0.259 0.000 2.897 48 T HA 0.892 5.242 4.350 -0.000 0.000 0.278 48 T C -0.441 174.286 174.700 0.046 0.000 0.981 48 T CA -0.376 61.817 62.100 0.156 0.000 0.973 48 T CB 1.354 70.337 68.868 0.191 0.000 1.092 48 T HN 0.773 nan 8.240 nan 0.000 0.543 49 A N -0.525 122.278 122.820 -0.029 0.000 2.566 49 A HA 0.656 4.976 4.320 -0.000 0.000 0.292 49 A C -0.259 177.277 177.584 -0.079 0.000 1.112 49 A CA -0.906 51.044 52.037 -0.145 0.000 0.707 49 A CB 0.344 19.202 19.000 -0.238 0.000 1.302 49 A HN 1.089 nan 8.150 nan 0.000 0.409 50 H N -0.820 118.275 119.070 0.041 0.000 2.713 50 H HA -0.155 4.401 4.556 0.000 0.000 0.311 50 H C 0.199 175.624 175.328 0.161 0.000 1.175 50 H CA 1.120 57.232 56.048 0.108 0.000 1.143 50 H CB -1.243 28.547 29.762 0.047 0.000 1.434 50 H HN 0.717 nan 8.280 nan 0.000 0.418 51 N N 2.019 120.803 118.700 0.141 0.000 2.518 51 N HA 0.122 4.862 4.740 -0.000 0.000 0.266 51 N C 0.174 175.681 175.510 -0.005 0.000 1.196 51 N CA 0.347 53.423 53.050 0.044 0.000 0.947 51 N CB 0.600 39.072 38.487 -0.024 0.000 1.098 51 N HN 0.597 nan 8.380 nan 0.000 0.450 52 H N -0.687 118.223 119.070 -0.266 0.000 2.950 52 H HA 0.377 4.933 4.556 -0.000 0.000 0.307 52 H C -1.262 173.914 175.328 -0.254 0.000 1.403 52 H CA -0.937 54.832 56.048 -0.465 0.000 1.145 52 H CB -0.163 28.931 29.762 -1.112 0.000 1.844 52 H HN 0.239 nan 8.280 nan 0.000 0.515 53 V N -0.898 118.889 119.914 -0.212 0.000 2.539 53 V HA 0.661 4.781 4.120 -0.000 0.000 0.292 53 V C 0.030 176.227 176.094 0.171 0.000 1.045 53 V CA -0.556 61.684 62.300 -0.100 0.000 0.945 53 V CB 0.837 32.569 31.823 -0.152 0.000 0.993 53 V HN 0.902 nan 8.190 nan 0.000 0.464 54 C N 3.636 123.121 119.300 0.308 0.000 2.535 54 C HA 0.809 5.269 4.460 -0.000 0.000 0.319 54 C C 1.311 176.493 174.990 0.320 0.000 1.171 54 C CA 0.394 59.662 59.018 0.417 0.000 1.394 54 C CB 1.115 29.043 27.740 0.313 0.000 1.990 54 C HN 1.262 nan 8.230 nan 0.000 0.466 55 G N 2.213 111.169 108.800 0.261 0.000 2.838 55 G HA2 0.077 4.037 3.960 -0.000 0.000 0.210 55 G HA3 0.077 4.037 3.960 -0.000 0.000 0.210 55 G C 0.831 175.700 174.900 -0.052 0.000 1.153 55 G CA 0.395 45.415 45.100 -0.133 0.000 0.778 55 G HN 0.974 nan 8.290 nan 0.000 0.539 56 C N 2.941 122.271 119.300 0.049 0.000 2.275 56 C HA 0.110 4.570 4.460 -0.000 0.000 0.391 56 C C 2.735 177.661 174.990 -0.108 0.000 1.503 56 C CA 1.119 60.079 59.018 -0.098 0.000 1.502 56 C CB -0.221 27.364 27.740 -0.258 0.000 2.529 56 C HN 0.614 nan 8.230 nan 0.000 0.588 57 T N 2.065 116.554 114.554 -0.107 0.000 2.849 57 T HA -0.181 4.169 4.350 -0.000 0.000 0.270 57 T C 1.415 176.068 174.700 -0.079 0.000 1.066 57 T CA 1.741 63.785 62.100 -0.093 0.000 1.130 57 T CB -0.208 68.617 68.868 -0.072 0.000 0.864 57 T HN 0.890 nan 8.240 nan 0.000 0.481 58 K N -0.062 120.292 120.400 -0.077 0.000 2.418 58 K HA 0.211 4.531 4.320 -0.000 0.000 0.195 58 K C 0.465 177.067 176.600 0.004 0.000 1.035 58 K CA -0.213 56.057 56.287 -0.028 0.000 1.003 58 K CB -0.084 32.388 32.500 -0.047 0.000 0.793 58 K HN 0.345 nan 8.250 nan 0.000 0.494 59 C N 1.631 120.905 119.300 -0.043 0.000 2.585 59 C HA 0.139 4.599 4.460 -0.000 0.000 0.406 59 C C 0.404 175.287 174.990 -0.178 0.000 1.312 59 C CA -1.388 57.615 59.018 -0.025 0.000 1.924 59 C CB -0.759 26.986 27.740 0.008 0.000 2.578 59 C HN 0.453 nan 8.230 nan 0.000 0.580 60 W N 4.017 125.003 121.300 -0.523 0.000 2.181 60 W HA 0.378 5.038 4.660 0.000 0.000 0.335 60 W C -0.107 176.124 176.519 -0.479 0.000 1.310 60 W CA 0.256 57.173 57.345 -0.712 0.000 1.226 60 W CB 0.366 29.247 29.460 -0.965 0.000 1.155 60 W HN 0.557 nan 8.180 nan 0.000 0.565 61 K N 7.060 126.546 120.400 -1.524 0.000 2.501 61 K HA 0.325 4.645 4.320 -0.000 0.000 0.252 61 K C -2.408 173.240 176.600 -1.587 0.000 0.934 61 K CA -1.902 53.667 56.287 -1.197 0.000 0.797 61 K CB 2.003 34.151 32.500 -0.588 0.000 1.270 61 K HN 0.186 nan 8.250 nan 0.000 0.431 62 P HA -0.046 nan 4.420 nan 0.000 0.269 62 P C -0.504 176.538 177.300 -0.430 0.000 1.215 62 P CA -0.117 62.548 63.100 -0.725 0.000 0.780 62 P CB 0.576 32.037 31.700 -0.398 0.000 0.898 63 E N 0.676 120.738 120.200 -0.231 0.000 2.558 63 E HA 0.060 4.410 4.350 -0.000 0.000 0.255 63 E C 1.423 177.934 176.600 -0.149 0.000 0.968 63 E CA 1.706 58.015 56.400 -0.152 0.000 0.939 63 E CB -0.165 29.497 29.700 -0.065 0.000 0.921 63 E HN 0.816 nan 8.360 nan 0.000 0.477 64 G N 2.647 111.364 108.800 -0.137 0.000 2.253 64 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.251 64 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.251 64 G C 0.353 175.174 174.900 -0.131 0.000 0.998 64 G CA 0.228 45.258 45.100 -0.117 0.000 0.621 64 G HN 0.809 nan 8.290 nan 0.000 0.524 65 A N -0.467 122.241 122.820 -0.186 0.000 2.327 65 A HA 0.824 5.144 4.320 -0.000 0.000 0.283 65 A C 1.099 178.609 177.584 -0.124 0.000 1.127 65 A CA 0.114 52.059 52.037 -0.153 0.000 0.810 65 A CB 0.808 19.679 19.000 -0.215 0.000 1.066 65 A HN 0.629 nan 8.150 nan 0.000 0.492 66 I N 0.281 120.826 120.570 -0.043 0.000 3.228 66 I HA 0.170 4.340 4.170 -0.000 0.000 0.279 66 I C -0.542 175.422 176.117 -0.255 0.000 1.221 66 I CA 0.570 61.803 61.300 -0.111 0.000 1.458 66 I CB 0.067 38.055 38.000 -0.020 0.000 1.105 66 I HN 0.582 nan 8.210 nan 0.000 0.445 67 F N -1.272 118.662 119.950 -0.027 0.000 2.561 67 F HA 0.430 4.957 4.527 -0.000 0.000 0.321 67 F C 0.482 176.268 175.800 -0.024 0.000 1.065 67 F CA -0.710 57.283 58.000 -0.013 0.000 0.934 67 F CB 1.577 40.582 39.000 0.009 0.000 1.215 67 F HN -0.414 nan 8.300 nan 0.000 0.471 68 S N 0.723 116.481 115.700 0.096 0.000 2.646 68 S HA 0.322 4.792 4.470 -0.000 0.000 0.276 68 S C -0.846 173.685 174.600 -0.116 0.000 1.222 68 S CA -0.504 57.683 58.200 -0.022 0.000 1.014 68 S CB 1.050 64.249 63.200 -0.001 0.000 0.991 68 S HN 0.670 nan 8.310 nan 0.000 0.533 69 Q N 2.659 122.295 119.800 -0.273 0.000 2.357 69 Q HA 0.625 4.965 4.340 -0.000 0.000 0.266 69 Q C -1.745 174.225 176.000 -0.050 0.000 1.021 69 Q CA -0.461 55.145 55.803 -0.327 0.000 0.784 69 Q CB 1.510 29.865 28.738 -0.637 0.000 1.243 69 Q HN 0.502 nan 8.270 nan 0.000 0.465 70 V N 2.686 122.470 119.914 -0.218 0.000 2.841 70 V HA 0.939 5.059 4.120 -0.000 0.000 0.310 70 V C -1.337 174.596 176.094 -0.269 0.000 1.090 70 V CA -0.224 61.953 62.300 -0.204 0.000 0.930 70 V CB 1.924 33.700 31.823 -0.078 0.000 1.014 70 V HN 0.897 nan 8.190 nan 0.000 0.425 71 A N 4.675 127.398 122.820 -0.162 0.000 2.443 71 A HA 0.968 5.288 4.320 -0.000 0.000 0.278 71 A C -1.305 176.163 177.584 -0.194 0.000 1.252 71 A CA -0.649 51.326 52.037 -0.102 0.000 0.816 71 A CB 2.081 21.024 19.000 -0.096 0.000 1.369 71 A HN 0.988 nan 8.150 nan 0.000 0.446 72 V N -0.428 119.364 119.914 -0.204 0.000 2.680 72 V HA 0.697 4.817 4.120 -0.000 0.000 0.309 72 V C -0.997 174.986 176.094 -0.184 0.000 1.052 72 V CA -0.397 61.680 62.300 -0.371 0.000 0.908 72 V CB 1.697 33.203 31.823 -0.528 0.000 1.001 72 V HN 0.978 nan 8.190 nan 0.000 0.431 73 V N 3.956 123.765 119.914 -0.175 0.000 2.888 73 V HA 0.794 4.914 4.120 -0.000 0.000 0.309 73 V C 0.429 176.472 176.094 -0.086 0.000 1.114 73 V CA -0.012 62.243 62.300 -0.075 0.000 0.940 73 V CB 2.150 33.970 31.823 -0.005 0.000 1.021 73 V HN 1.041 nan 8.190 nan 0.000 0.426 74 G N 4.756 113.523 108.800 -0.056 0.000 2.265 74 G HA2 0.089 4.049 3.960 -0.000 0.000 0.240 74 G HA3 0.089 4.049 3.960 -0.000 0.000 0.240 74 G C 0.873 175.733 174.900 -0.067 0.000 1.270 74 G CA 0.446 45.512 45.100 -0.057 0.000 0.901 74 G HN 1.147 nan 8.290 nan 0.000 0.507 75 R N 1.521 121.969 120.500 -0.087 0.000 2.120 75 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 75 R C 0.859 177.106 176.300 -0.088 0.000 1.123 75 R CA 1.504 57.547 56.100 -0.096 0.000 0.975 75 R CB -0.150 30.081 30.300 -0.114 0.000 0.866 75 R HN 0.400 nan 8.270 nan 0.000 0.446 76 D N 1.574 121.933 120.400 -0.067 0.000 2.263 76 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 76 D C 1.655 177.924 176.300 -0.051 0.000 0.971 76 D CA 1.482 55.451 54.000 -0.053 0.000 0.867 76 D CB -0.042 40.738 40.800 -0.033 0.000 0.929 76 D HN 0.479 nan 8.370 nan 0.000 0.492 77 A N 0.119 122.910 122.820 -0.047 0.000 2.235 77 A HA 0.020 4.340 4.320 -0.000 0.000 0.208 77 A C 0.826 178.380 177.584 -0.049 0.000 1.172 77 A CA 0.076 52.089 52.037 -0.039 0.000 0.786 77 A CB -0.101 18.888 19.000 -0.020 0.000 0.804 77 A HN 0.161 nan 8.150 nan 0.000 0.479 78 L N -0.063 121.108 121.223 -0.086 0.000 2.322 78 L HA 0.680 5.020 4.340 -0.000 0.000 0.281 78 L C -0.852 175.910 176.870 -0.181 0.000 1.014 78 L CA -0.369 54.389 54.840 -0.136 0.000 0.815 78 L CB 1.196 43.142 42.059 -0.190 0.000 1.247 78 L HN 0.290 nan 8.230 nan 0.000 0.421 79 E N 3.370 123.466 120.200 -0.173 0.000 2.291 79 E HA 0.375 4.725 4.350 -0.000 0.000 0.276 79 E C -1.563 174.944 176.600 -0.154 0.000 0.896 79 E CA -0.675 55.630 56.400 -0.157 0.000 0.774 79 E CB 2.422 32.069 29.700 -0.088 0.000 1.227 79 E HN 0.497 nan 8.360 nan 0.000 0.413 80 V N 6.492 126.307 119.914 -0.166 0.000 2.439 80 V HA 0.022 4.142 4.120 -0.000 0.000 0.271 80 V C 1.332 177.402 176.094 -0.040 0.000 1.040 80 V CA 0.410 62.657 62.300 -0.089 0.000 1.002 80 V CB 0.492 32.287 31.823 -0.048 0.000 1.000 80 V HN 0.783 nan 8.190 nan 0.000 0.477 81 L N 3.293 124.505 121.223 -0.019 0.000 2.102 81 L HA 0.236 4.576 4.340 -0.000 0.000 0.202 81 L C 0.923 177.794 176.870 0.002 0.000 1.076 81 L CA 1.078 55.913 54.840 -0.007 0.000 0.761 81 L CB 0.063 42.123 42.059 0.002 0.000 0.921 81 L HN 0.589 nan 8.230 nan 0.000 0.444 82 E N -1.809 118.398 120.200 0.011 0.000 2.383 82 E HA 0.446 4.796 4.350 -0.000 0.000 0.275 82 E C -0.215 176.399 176.600 0.022 0.000 0.918 82 E CA 0.073 56.481 56.400 0.014 0.000 0.764 82 E CB 2.064 31.773 29.700 0.014 0.000 1.252 82 E HN 0.154 nan 8.360 nan 0.000 0.449 83 G N 1.222 110.034 108.800 0.021 0.000 2.160 83 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.244 83 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.244 83 G C 0.873 175.792 174.900 0.031 0.000 1.022 83 G CA 0.567 45.681 45.100 0.024 0.000 0.741 83 G HN 0.649 nan 8.290 nan 0.000 0.508 84 A N 0.496 123.335 122.820 0.033 0.000 1.978 84 A HA -0.012 4.308 4.320 -0.000 0.000 0.220 84 A C 2.187 179.797 177.584 0.043 0.000 1.170 84 A CA 2.165 54.229 52.037 0.046 0.000 0.636 84 A CB -0.201 18.822 19.000 0.039 0.000 0.810 84 A HN 1.031 nan 8.150 nan 0.000 0.448 85 E N 0.370 120.587 120.200 0.030 0.000 2.482 85 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 85 E C 1.195 177.806 176.600 0.018 0.000 1.047 85 E CA 1.023 57.437 56.400 0.023 0.000 0.869 85 E CB -0.224 29.486 29.700 0.017 0.000 0.836 85 E HN 0.639 nan 8.360 nan 0.000 0.520 86 K N 0.237 120.649 120.400 0.019 0.000 2.361 86 K HA 0.276 4.596 4.320 -0.000 0.000 0.194 86 K C 0.669 177.273 176.600 0.006 0.000 1.032 86 K CA -0.082 56.211 56.287 0.011 0.000 1.048 86 K CB 0.538 33.045 32.500 0.011 0.000 0.842 86 K HN 0.077 nan 8.250 nan 0.000 0.526 87 L N 2.157 123.391 121.223 0.018 0.000 2.357 87 L HA 0.206 4.546 4.340 -0.000 0.000 0.273 87 L C 0.043 176.913 176.870 -0.001 0.000 1.080 87 L CA -0.356 54.493 54.840 0.014 0.000 0.803 87 L CB 1.150 43.246 42.059 0.062 0.000 1.174 87 L HN 0.190 nan 8.230 nan 0.000 0.443 88 E N 2.273 122.445 120.200 -0.047 0.000 2.393 88 E HA 0.523 4.873 4.350 -0.000 0.000 0.273 88 E C -1.215 175.273 176.600 -0.187 0.000 0.918 88 E CA -0.920 55.429 56.400 -0.084 0.000 0.773 88 E CB 2.230 31.886 29.700 -0.074 0.000 1.275 88 E HN 0.366 nan 8.360 nan 0.000 0.451 89 I N 2.669 123.089 120.570 -0.249 0.000 2.371 89 I HA 0.033 4.203 4.170 -0.000 0.000 0.290 89 I C 1.234 177.198 176.117 -0.255 0.000 1.028 89 I CA -0.448 60.616 61.300 -0.393 0.000 1.345 89 I CB 1.448 39.196 38.000 -0.421 0.000 1.407 89 I HN 0.519 nan 8.210 nan 0.000 0.501 90 V N 4.843 124.597 119.914 -0.267 0.000 2.261 90 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 90 V C 0.887 176.908 176.094 -0.122 0.000 1.047 90 V CA 1.585 63.781 62.300 -0.174 0.000 1.015 90 V CB -0.579 31.146 31.823 -0.164 0.000 0.642 90 V HN 0.914 nan 8.190 nan 0.000 0.446 91 N N -1.076 117.546 118.700 -0.129 0.000 2.621 91 N HA 0.402 5.142 4.740 -0.000 0.000 0.271 91 N C 0.488 175.939 175.510 -0.098 0.000 1.181 91 N CA 0.388 53.384 53.050 -0.090 0.000 0.805 91 N CB 1.497 39.946 38.487 -0.064 0.000 1.351 91 N HN 0.162 nan 8.380 nan 0.000 0.539 92 A N 2.219 124.983 122.820 -0.093 0.000 2.125 92 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 92 A C 1.628 179.186 177.584 -0.043 0.000 1.156 92 A CA 1.270 53.260 52.037 -0.078 0.000 0.671 92 A CB -0.132 18.829 19.000 -0.065 0.000 0.794 92 A HN 0.741 nan 8.150 nan 0.000 0.459 93 E N -0.561 119.618 120.200 -0.036 0.000 2.478 93 E HA 0.348 4.698 4.350 -0.000 0.000 0.194 93 E C 0.682 177.274 176.600 -0.014 0.000 1.045 93 E CA 0.448 56.837 56.400 -0.019 0.000 0.868 93 E CB 0.022 29.711 29.700 -0.017 0.000 0.885 93 E HN 0.565 nan 8.360 nan 0.000 0.505 94 A N 0.798 123.601 122.820 -0.028 0.000 2.388 94 A HA 0.298 4.618 4.320 -0.000 0.000 0.257 94 A C -1.563 176.013 177.584 -0.012 0.000 1.095 94 A CA -1.154 50.868 52.037 -0.026 0.000 0.791 94 A CB 0.165 19.137 19.000 -0.047 0.000 1.029 94 A HN 0.001 nan 8.150 nan 0.000 0.489 95 P HA -0.148 nan 4.420 nan 0.000 0.218 95 P C -0.087 177.179 177.300 -0.058 0.000 1.154 95 P CA 1.335 64.455 63.100 0.033 0.000 0.872 95 P CB -0.012 31.759 31.700 0.119 0.000 0.790 96 I N -0.566 119.956 120.570 -0.080 0.000 2.328 96 I HA 0.152 4.322 4.170 -0.000 0.000 0.287 96 I C 0.165 176.238 176.117 -0.073 0.000 1.012 96 I CA -0.622 60.620 61.300 -0.096 0.000 1.195 96 I CB 1.184 39.064 38.000 -0.200 0.000 1.350 96 I HN -0.190 nan 8.210 nan 0.000 0.464 97 Q N 6.610 126.378 119.800 -0.053 0.000 2.307 97 Q HA 0.294 4.634 4.340 -0.000 0.000 0.259 97 Q C -0.559 175.339 176.000 -0.170 0.000 0.998 97 Q CA -0.252 55.466 55.803 -0.142 0.000 0.923 97 Q CB 0.863 29.498 28.738 -0.170 0.000 1.196 97 Q HN 0.471 nan 8.270 nan 0.000 0.416 98 R N 2.657 123.022 120.500 -0.225 0.000 2.202 98 R HA 0.240 4.580 4.340 -0.000 0.000 0.334 98 R C -0.445 175.594 176.300 -0.434 0.000 1.036 98 R CA -0.411 55.548 56.100 -0.234 0.000 0.878 98 R CB 0.757 30.960 30.300 -0.161 0.000 1.067 98 R HN 0.543 nan 8.270 nan 0.000 0.457 99 H N 3.520 122.307 119.070 -0.472 0.000 2.527 99 H HA 0.280 4.836 4.556 -0.000 0.000 0.321 99 H C 0.119 175.209 175.328 -0.396 0.000 1.087 99 H CA -0.346 55.406 56.048 -0.493 0.000 1.337 99 H CB 1.747 31.011 29.762 -0.830 0.000 1.440 99 H HN 0.440 nan 8.280 nan 0.000 0.490 100 R N 2.228 122.602 120.500 -0.212 0.000 2.698 100 R HA 0.297 4.637 4.340 -0.000 0.000 0.275 100 R C -1.298 174.940 176.300 -0.105 0.000 1.001 100 R CA -0.682 55.294 56.100 -0.206 0.000 0.896 100 R CB 1.623 31.707 30.300 -0.359 0.000 1.218 100 R HN 0.618 nan 8.270 nan 0.000 0.462 101 C N 4.946 124.195 119.300 -0.086 0.000 2.566 101 C HA 0.235 4.695 4.460 -0.000 0.000 0.393 101 C C 1.909 176.880 174.990 -0.032 0.000 1.309 101 C CA -0.395 58.593 59.018 -0.050 0.000 1.801 101 C CB -0.199 27.511 27.740 -0.050 0.000 2.493 101 C HN 1.043 nan 8.230 nan 0.000 0.575 102 R N 2.368 122.855 120.500 -0.022 0.000 2.235 102 R HA -0.015 4.325 4.340 -0.000 0.000 0.213 102 R C 0.597 176.897 176.300 -0.000 0.000 1.059 102 R CA 2.061 58.153 56.100 -0.013 0.000 0.997 102 R CB -0.159 30.132 30.300 -0.015 0.000 0.884 102 R HN 0.763 nan 8.270 nan 0.000 0.462 103 D N 0.262 120.663 120.400 0.002 0.000 2.277 103 D HA -0.026 4.614 4.640 -0.000 0.000 0.209 103 D C 1.640 177.951 176.300 0.017 0.000 0.970 103 D CA 0.988 54.994 54.000 0.010 0.000 0.874 103 D CB 0.380 41.185 40.800 0.009 0.000 0.982 103 D HN 0.510 nan 8.370 nan 0.000 0.504 104 C N -1.989 117.319 119.300 0.013 0.000 3.188 104 C HA 0.702 5.162 4.460 -0.000 0.000 0.315 104 C C 2.002 177.021 174.990 0.048 0.000 1.285 104 C CA 0.145 59.179 59.018 0.027 0.000 1.729 104 C CB -0.094 27.652 27.740 0.012 0.000 2.257 104 C HN 0.382 nan 8.230 nan 0.000 0.645 105 G N 1.139 109.956 108.800 0.030 0.000 2.176 105 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.253 105 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.253 105 G C -0.064 174.856 174.900 0.033 0.000 0.979 105 G CA 0.278 45.427 45.100 0.082 0.000 0.641 105 G HN 0.808 nan 8.290 nan 0.000 0.530 106 V N 1.962 121.747 119.914 -0.215 0.000 2.614 106 V HA 0.292 4.412 4.120 -0.000 0.000 0.291 106 V C 0.838 176.660 176.094 -0.455 0.000 1.049 106 V CA -0.489 61.328 62.300 -0.804 0.000 1.038 106 V CB 0.980 32.313 31.823 -0.817 0.000 0.980 106 V HN 0.373 nan 8.190 nan 0.000 0.481 107 H N 5.392 124.031 119.070 -0.718 0.000 2.580 107 H HA 0.239 4.795 4.556 -0.000 0.000 0.322 107 H C 0.277 175.534 175.328 -0.118 0.000 1.082 107 H CA -0.760 55.164 56.048 -0.208 0.000 1.383 107 H CB 1.459 31.265 29.762 0.072 0.000 1.450 107 H HN 0.524 nan 8.280 nan 0.000 0.505 108 M N 3.021 122.642 119.600 0.036 0.000 2.567 108 M HA 0.058 4.538 4.480 -0.000 0.000 0.261 108 M C -0.273 176.174 176.300 0.245 0.000 1.180 108 M CA 0.729 56.086 55.300 0.095 0.000 1.143 108 M CB 0.026 32.685 32.600 0.097 0.000 1.319 108 M HN 0.561 nan 8.290 nan 0.000 0.490 109 Y N -2.529 117.798 120.300 0.045 0.000 2.624 109 Y HA 0.719 5.269 4.550 0.000 0.000 0.334 109 Y C -0.457 175.525 175.900 0.136 0.000 1.155 109 Y CA -1.814 56.311 58.100 0.042 0.000 1.046 109 Y CB 0.723 39.164 38.460 -0.031 0.000 1.316 109 Y HN -0.076 nan 8.280 nan 0.000 0.457 110 G N 1.776 110.713 108.800 0.229 0.000 2.557 110 G HA2 0.605 4.565 3.960 -0.000 0.000 0.310 110 G HA3 0.605 4.565 3.960 -0.000 0.000 0.310 110 G C -1.828 173.233 174.900 0.270 0.000 1.328 110 G CA -1.133 44.071 45.100 0.174 0.000 0.945 110 G HN 0.816 nan 8.290 nan 0.000 0.494 111 R N 2.371 123.013 120.500 0.236 0.000 2.589 111 R HA 0.654 4.994 4.340 -0.000 0.000 0.293 111 R C -0.827 175.562 176.300 0.150 0.000 0.963 111 R CA -0.813 55.432 56.100 0.241 0.000 0.905 111 R CB 1.347 31.835 30.300 0.314 0.000 1.144 111 R HN 0.413 nan 8.270 nan 0.000 0.459 112 I N 3.986 124.630 120.570 0.124 0.000 2.328 112 I HA 0.172 4.342 4.170 -0.000 0.000 0.287 112 I C 0.662 176.918 176.117 0.233 0.000 1.012 112 I CA -0.294 61.062 61.300 0.092 0.000 1.195 112 I CB 1.916 39.911 38.000 -0.009 0.000 1.350 112 I HN 0.658 nan 8.210 nan 0.000 0.464 113 E N 3.683 124.010 120.200 0.212 0.000 2.340 113 E HA -0.008 4.342 4.350 -0.000 0.000 0.194 113 E C 0.500 177.227 176.600 0.211 0.000 0.996 113 E CA 0.172 56.725 56.400 0.254 0.000 0.869 113 E CB 0.066 29.862 29.700 0.160 0.000 0.835 113 E HN 0.623 nan 8.360 nan 0.000 0.493 114 N N 2.089 120.888 118.700 0.164 0.000 2.431 114 N HA -0.015 4.725 4.740 -0.000 0.000 0.265 114 N C 0.964 176.423 175.510 -0.085 0.000 1.184 114 N CA -0.199 52.893 53.050 0.071 0.000 0.943 114 N CB 0.559 39.119 38.487 0.122 0.000 1.080 114 N HN -0.063 nan 8.380 nan 0.000 0.477 115 R N 2.365 122.641 120.500 -0.374 0.000 2.241 115 R HA -0.096 4.244 4.340 -0.000 0.000 0.224 115 R C -0.006 176.122 176.300 -0.287 0.000 1.101 115 R CA 0.879 56.509 56.100 -0.785 0.000 0.995 115 R CB 0.032 29.980 30.300 -0.585 0.000 0.870 115 R HN 0.674 nan 8.270 nan 0.000 0.463 116 D N -0.711 119.657 120.400 -0.053 0.000 2.354 116 D HA -0.045 4.595 4.640 -0.000 0.000 0.209 116 D C 0.609 177.033 176.300 0.207 0.000 1.015 116 D CA 0.322 54.379 54.000 0.095 0.000 0.867 116 D CB -0.148 40.686 40.800 0.057 0.000 0.933 116 D HN 0.149 nan 8.370 nan 0.000 0.520 117 H N 2.509 121.620 119.070 0.068 0.000 2.928 117 H HA -0.004 4.552 4.556 0.000 0.000 0.338 117 H C -1.432 173.787 175.328 -0.181 0.000 1.047 117 H CA -0.888 55.165 56.048 0.009 0.000 1.435 117 H CB 1.608 31.424 29.762 0.090 0.000 1.428 117 H HN -0.130 nan 8.280 nan 0.000 0.590 118 P HA -0.134 nan 4.420 nan 0.000 0.223 118 P C 0.369 177.529 177.300 -0.233 0.000 1.144 118 P CA 1.074 63.627 63.100 -0.912 0.000 0.783 118 P CB 0.056 31.200 31.700 -0.927 0.000 0.771 119 F N -2.335 117.850 119.950 0.392 0.000 2.684 119 F HA 0.247 4.774 4.527 -0.000 0.000 0.298 119 F C 0.810 176.732 175.800 0.203 0.000 1.120 119 F CA -2.142 56.021 58.000 0.271 0.000 1.332 119 F CB -1.370 37.848 39.000 0.363 0.000 0.986 119 F HN -0.153 nan 8.300 nan 0.000 0.524 120 Y N 0.675 121.139 120.300 0.273 0.000 2.620 120 Y HA 0.373 4.923 4.550 -0.000 0.000 0.330 120 Y C 1.374 177.367 175.900 0.155 0.000 1.186 120 Y CA 1.110 59.318 58.100 0.179 0.000 1.467 120 Y CB 0.598 39.152 38.460 0.157 0.000 1.262 120 Y HN 0.432 nan 8.280 nan 0.000 0.550 121 G N 3.892 112.270 108.800 -0.703 0.000 2.254 121 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.225 121 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.225 121 G C -0.887 173.907 174.900 -0.176 0.000 1.003 121 G CA -0.020 44.854 45.100 -0.376 0.000 0.622 121 G HN 0.538 nan 8.290 nan 0.000 0.507 122 L N 1.978 123.143 121.223 -0.097 0.000 2.287 122 L HA 0.653 4.993 4.340 -0.000 0.000 0.287 122 L C -0.565 176.269 176.870 -0.061 0.000 1.022 122 L CA -1.051 53.724 54.840 -0.108 0.000 0.814 122 L CB 1.380 43.342 42.059 -0.160 0.000 1.217 122 L HN 0.068 nan 8.230 nan 0.000 0.420 123 D N 2.356 122.710 120.400 -0.077 0.000 2.229 123 D HA 0.444 5.084 4.640 -0.000 0.000 0.249 123 D C -0.793 175.463 176.300 -0.073 0.000 1.027 123 D CA 0.155 54.183 54.000 0.048 0.000 0.923 123 D CB 1.238 42.061 40.800 0.038 0.000 1.174 123 D HN 0.077 nan 8.370 nan 0.000 0.443 124 F N 0.687 120.635 119.950 -0.004 0.000 2.467 124 F HA 0.431 4.958 4.527 -0.000 0.000 0.336 124 F C 0.096 175.808 175.800 -0.148 0.000 1.123 124 F CA -0.792 57.167 58.000 -0.069 0.000 0.964 124 F CB 1.543 40.520 39.000 -0.039 0.000 1.136 124 F HN -0.022 nan 8.300 nan 0.000 0.447 125 V N -0.069 119.761 119.914 -0.141 0.000 2.971 125 V HA 0.514 4.634 4.120 -0.000 0.000 0.309 125 V C -1.084 174.776 176.094 -0.391 0.000 1.130 125 V CA -0.882 61.279 62.300 -0.230 0.000 0.964 125 V CB 2.044 33.783 31.823 -0.140 0.000 1.029 125 V HN 0.673 nan 8.190 nan 0.000 0.427 126 H N 3.021 122.059 119.070 -0.054 0.000 2.724 126 H HA 0.318 4.873 4.556 -0.000 0.000 0.278 126 H C 1.039 176.232 175.328 -0.224 0.000 1.159 126 H CA 0.401 56.403 56.048 -0.076 0.000 1.254 126 H CB 1.473 31.285 29.762 0.084 0.000 1.412 126 H HN 0.987 nan 8.280 nan 0.000 0.488 127 T N -1.070 113.294 114.554 -0.318 0.000 3.160 127 T HA -0.120 4.230 4.350 -0.000 0.000 0.257 127 T C 1.419 175.823 174.700 -0.494 0.000 1.147 127 T CA 0.212 61.884 62.100 -0.714 0.000 1.064 127 T CB 0.018 68.143 68.868 -1.238 0.000 0.949 127 T HN 0.669 nan 8.240 nan 0.000 0.526 128 E N 1.532 121.625 120.200 -0.178 0.000 2.333 128 E HA -0.088 4.262 4.350 -0.000 0.000 0.198 128 E C 1.650 178.217 176.600 -0.056 0.000 1.007 128 E CA 0.641 57.018 56.400 -0.039 0.000 0.845 128 E CB -0.617 29.163 29.700 0.133 0.000 0.766 128 E HN 0.555 nan 8.360 nan 0.000 0.507 129 L N 1.320 122.467 121.223 -0.125 0.000 2.599 129 L HA 0.105 4.445 4.340 -0.000 0.000 0.230 129 L C 1.287 178.002 176.870 -0.258 0.000 1.141 129 L CA -0.180 54.522 54.840 -0.231 0.000 0.877 129 L CB 0.096 42.015 42.059 -0.234 0.000 1.009 129 L HN 0.005 nan 8.230 nan 0.000 0.447 130 S N -0.635 114.990 115.700 -0.126 0.000 2.585 130 S HA 0.143 4.613 4.470 -0.000 0.000 0.277 130 S C 0.680 175.391 174.600 0.185 0.000 1.241 130 S CA -0.705 57.552 58.200 0.095 0.000 1.041 130 S CB 1.203 64.542 63.200 0.232 0.000 0.987 130 S HN 0.117 nan 8.310 nan 0.000 0.512 131 D N 2.258 122.826 120.400 0.280 0.000 2.348 131 D HA 0.103 4.743 4.640 -0.000 0.000 0.211 131 D C -0.121 176.325 176.300 0.243 0.000 0.998 131 D CA 0.620 54.768 54.000 0.248 0.000 0.873 131 D CB 0.184 41.126 40.800 0.238 0.000 0.925 131 D HN 0.609 nan 8.370 nan 0.000 0.524 132 E N 1.124 121.529 120.200 0.342 0.000 2.301 132 E HA 0.210 4.560 4.350 -0.000 0.000 0.275 132 E C -0.285 176.518 176.600 0.338 0.000 1.030 132 E CA -0.373 56.225 56.400 0.330 0.000 0.852 132 E CB 1.053 30.980 29.700 0.379 0.000 1.060 132 E HN -0.099 nan 8.360 nan 0.000 0.401 133 D N 0.427 120.932 120.400 0.175 0.000 2.294 133 D HA 0.504 5.144 4.640 -0.000 0.000 0.250 133 D C 0.976 177.165 176.300 -0.185 0.000 1.058 133 D CA 0.184 54.226 54.000 0.070 0.000 0.950 133 D CB 1.611 42.438 40.800 0.046 0.000 1.158 133 D HN 0.581 nan 8.370 nan 0.000 0.453 134 G N -0.009 108.564 108.800 -0.379 0.000 2.260 134 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.179 134 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.179 134 G C -0.326 173.816 174.900 -1.263 0.000 1.002 134 G CA -0.713 43.926 45.100 -0.768 0.000 0.677 134 G HN 0.362 nan 8.290 nan 0.000 0.486 135 W N 2.214 122.897 121.300 -1.029 0.000 2.112 135 W HA 0.613 5.273 4.660 0.000 0.000 0.349 135 W C 1.078 177.399 176.519 -0.331 0.000 1.289 135 W CA 0.137 57.071 57.345 -0.685 0.000 1.256 135 W CB 0.364 29.599 29.460 -0.375 0.000 1.148 135 W HN 0.092 nan 8.180 nan 0.000 0.590 136 S N 1.331 117.058 115.700 0.046 0.000 2.558 136 S HA 0.298 4.768 4.470 -0.000 0.000 0.293 136 S C 0.292 174.903 174.600 0.018 0.000 1.292 136 S CA -0.392 57.819 58.200 0.019 0.000 1.063 136 S CB 0.038 63.251 63.200 0.021 0.000 0.831 136 S HN 0.529 nan 8.310 nan 0.000 0.499 137 A N 5.250 128.069 122.820 -0.002 0.000 2.286 137 A HA 0.685 5.005 4.320 -0.000 0.000 0.286 137 A C -2.438 175.138 177.584 -0.014 0.000 1.097 137 A CA -1.877 50.154 52.037 -0.009 0.000 0.821 137 A CB -0.149 18.846 19.000 -0.008 0.000 1.076 137 A HN 0.517 nan 8.150 nan 0.000 0.490 138 P HA 0.166 nan 4.420 nan 0.000 0.268 138 P C -0.294 176.996 177.300 -0.016 0.000 1.205 138 P CA 0.371 63.433 63.100 -0.064 0.000 0.771 138 P CB 0.741 32.377 31.700 -0.106 0.000 0.858 139 E N 1.035 121.233 120.200 -0.003 0.000 2.434 139 E HA 0.175 4.525 4.350 -0.000 0.000 0.207 139 E C 0.048 176.817 176.600 0.283 0.000 0.929 139 E CA 0.292 56.791 56.400 0.165 0.000 1.001 139 E CB 0.205 30.101 29.700 0.326 0.000 1.016 139 E HN 0.568 nan 8.360 nan 0.000 0.502 140 F N -1.750 118.280 119.950 0.134 0.000 2.858 140 F HA 0.713 5.240 4.527 -0.000 0.000 0.319 140 F C -1.803 174.085 175.800 0.147 0.000 1.166 140 F CA -1.710 56.380 58.000 0.149 0.000 0.899 140 F CB 0.781 39.947 39.000 0.277 0.000 1.332 140 F HN -0.269 nan 8.300 nan 0.000 0.461 141 A N 1.084 124.064 122.820 0.268 0.000 2.342 141 A HA 0.966 5.286 4.320 -0.000 0.000 0.323 141 A C -0.946 176.907 177.584 0.448 0.000 1.125 141 A CA -0.240 51.897 52.037 0.166 0.000 0.785 141 A CB 0.912 19.873 19.000 -0.065 0.000 1.221 141 A HN 1.796 nan 8.150 nan 0.000 0.463 142 A N 0.692 123.798 122.820 0.477 0.000 2.354 142 A HA 0.785 5.105 4.320 -0.000 0.000 0.321 142 A C -0.293 177.546 177.584 0.423 0.000 1.125 142 A CA -0.656 51.645 52.037 0.440 0.000 0.799 142 A CB -0.076 19.256 19.000 0.553 0.000 1.293 142 A HN 1.592 nan 8.150 nan 0.000 0.452 143 F N 0.164 120.292 119.950 0.297 0.000 3.048 143 F HA -0.224 4.303 4.527 -0.000 0.000 0.269 143 F C 1.393 177.305 175.800 0.187 0.000 0.960 143 F CA 0.718 58.838 58.000 0.201 0.000 0.909 143 F CB -2.176 36.916 39.000 0.154 0.000 0.837 143 F HN 0.235 nan 8.300 nan 0.000 0.768 144 V N -0.178 119.920 119.914 0.307 0.000 2.343 144 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 144 V C 2.153 178.355 176.094 0.181 0.000 1.051 144 V CA 2.392 64.888 62.300 0.326 0.000 1.036 144 V CB -0.584 31.405 31.823 0.275 0.000 0.654 144 V HN 0.723 nan 8.190 nan 0.000 0.451 145 S N -0.683 115.104 115.700 0.144 0.000 2.442 145 S HA -0.176 4.294 4.470 -0.000 0.000 0.236 145 S C 1.964 176.605 174.600 0.069 0.000 1.007 145 S CA 1.462 59.718 58.200 0.094 0.000 0.965 145 S CB -0.506 62.745 63.200 0.085 0.000 0.773 145 S HN 0.482 nan 8.310 nan 0.000 0.504 146 S N 2.407 118.166 115.700 0.098 0.000 2.440 146 S HA -0.020 4.450 4.470 -0.000 0.000 0.238 146 S C 1.786 176.363 174.600 -0.037 0.000 1.010 146 S CA 1.281 59.513 58.200 0.054 0.000 0.972 146 S CB -0.792 62.468 63.200 0.101 0.000 0.774 146 S HN 0.831 nan 8.310 nan 0.000 0.501 147 I N -0.351 120.159 120.570 -0.100 0.000 2.361 147 I HA -0.154 4.016 4.170 -0.000 0.000 0.251 147 I C 1.824 177.880 176.117 -0.101 0.000 1.133 147 I CA 1.415 62.609 61.300 -0.177 0.000 1.413 147 I CB -0.692 37.113 38.000 -0.324 0.000 1.073 147 I HN 0.174 nan 8.210 nan 0.000 0.424 148 I N 1.794 122.333 120.570 -0.051 0.000 2.300 148 I HA -0.285 3.885 4.170 -0.000 0.000 0.252 148 I C 2.391 178.488 176.117 -0.032 0.000 1.119 148 I CA 1.793 63.075 61.300 -0.031 0.000 1.384 148 I CB -0.708 37.288 38.000 -0.008 0.000 1.062 148 I HN 0.376 nan 8.210 nan 0.000 0.426 149 E N 0.352 120.532 120.200 -0.033 0.000 2.347 149 E HA -0.066 4.284 4.350 -0.000 0.000 0.196 149 E C 1.538 178.111 176.600 -0.045 0.000 1.008 149 E CA 0.768 57.150 56.400 -0.031 0.000 0.852 149 E CB 0.059 29.746 29.700 -0.023 0.000 0.783 149 E HN 0.359 nan 8.360 nan 0.000 0.505 150 S N -0.445 115.216 115.700 -0.065 0.000 2.582 150 S HA 0.252 4.722 4.470 -0.000 0.000 0.234 150 S C 0.969 175.527 174.600 -0.069 0.000 0.961 150 S CA 0.301 58.457 58.200 -0.075 0.000 0.953 150 S CB 1.067 64.203 63.200 -0.108 0.000 0.800 150 S HN 0.443 nan 8.310 nan 0.000 0.471 151 G N 1.062 109.829 108.800 -0.054 0.000 2.132 151 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.234 151 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.234 151 G C 0.072 174.947 174.900 -0.042 0.000 0.989 151 G CA -0.217 44.857 45.100 -0.043 0.000 0.676 151 G HN 0.414 nan 8.290 nan 0.000 0.522 152 V N 0.977 120.861 119.914 -0.050 0.000 2.572 152 V HA 0.282 4.402 4.120 -0.000 0.000 0.291 152 V C 0.914 176.995 176.094 -0.022 0.000 1.039 152 V CA 0.263 62.539 62.300 -0.039 0.000 1.055 152 V CB 1.324 33.116 31.823 -0.051 0.000 0.969 152 V HN 0.473 nan 8.190 nan 0.000 0.482 153 D N 7.586 127.977 120.400 -0.014 0.000 2.450 153 D HA 0.101 4.741 4.640 -0.000 0.000 0.247 153 D C -1.071 175.228 176.300 -0.001 0.000 1.162 153 D CA -1.043 52.953 54.000 -0.007 0.000 0.879 153 D CB 1.240 42.037 40.800 -0.005 0.000 1.163 153 D HN 0.306 nan 8.370 nan 0.000 0.472 154 P HA -0.232 nan 4.420 nan 0.000 0.218 154 P C 1.081 178.386 177.300 0.008 0.000 1.146 154 P CA 1.022 64.126 63.100 0.006 0.000 0.813 154 P CB -0.088 31.615 31.700 0.005 0.000 0.778 155 S N -0.266 115.437 115.700 0.005 0.000 2.474 155 S HA -0.070 4.400 4.470 -0.000 0.000 0.235 155 S C 1.848 176.452 174.600 0.008 0.000 0.997 155 S CA 0.375 58.578 58.200 0.005 0.000 0.949 155 S CB -0.874 62.328 63.200 0.003 0.000 0.766 155 S HN 0.177 nan 8.310 nan 0.000 0.517 156 R N -0.060 120.446 120.500 0.011 0.000 2.323 156 R HA 0.260 4.600 4.340 -0.000 0.000 0.198 156 R C 1.443 177.759 176.300 0.028 0.000 0.988 156 R CA 0.400 56.511 56.100 0.018 0.000 1.041 156 R CB -0.230 30.081 30.300 0.018 0.000 0.926 156 R HN 0.402 nan 8.270 nan 0.000 0.476 157 M N 0.269 119.885 119.600 0.027 0.000 2.349 157 M HA -0.071 4.409 4.480 -0.000 0.000 0.266 157 M C 1.927 178.244 176.300 0.029 0.000 1.076 157 M CA 1.293 56.615 55.300 0.038 0.000 1.126 157 M CB -0.447 32.174 32.600 0.035 0.000 1.392 157 M HN 0.182 nan 8.290 nan 0.000 0.440 158 E N 0.276 120.484 120.200 0.013 0.000 2.072 158 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 158 E C 1.929 178.525 176.600 -0.006 0.000 0.982 158 E CA 1.111 57.510 56.400 -0.001 0.000 0.803 158 E CB 0.227 29.921 29.700 -0.010 0.000 0.755 158 E HN 0.400 nan 8.360 nan 0.000 0.453 159 A N 0.818 123.640 122.820 0.003 0.000 1.930 159 A HA -0.044 4.276 4.320 -0.000 0.000 0.215 159 A C 2.086 179.681 177.584 0.018 0.000 1.176 159 A CA 0.609 52.648 52.037 0.005 0.000 0.632 159 A CB -0.387 18.621 19.000 0.013 0.000 0.819 159 A HN 0.274 nan 8.150 nan 0.000 0.445 160 I N -0.657 119.937 120.570 0.039 0.000 2.226 160 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 160 I C 2.742 178.879 176.117 0.033 0.000 1.100 160 I CA 1.232 62.572 61.300 0.067 0.000 1.374 160 I CB -0.261 37.823 38.000 0.140 0.000 1.057 160 I HN 0.288 nan 8.210 nan 0.000 0.413 161 R N 0.591 121.104 120.500 0.022 0.000 2.092 161 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 161 R C 2.419 178.696 176.300 -0.039 0.000 1.119 161 R CA 1.335 57.426 56.100 -0.015 0.000 0.970 161 R CB -0.428 29.863 30.300 -0.015 0.000 0.864 161 R HN 0.347 nan 8.270 nan 0.000 0.440 162 A N 1.376 124.176 122.820 -0.033 0.000 1.933 162 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 162 A C 2.154 179.727 177.584 -0.017 0.000 1.175 162 A CA 1.529 53.540 52.037 -0.043 0.000 0.628 162 A CB -0.361 18.594 19.000 -0.075 0.000 0.814 162 A HN 0.190 nan 8.150 nan 0.000 0.444 163 R N -0.139 120.356 120.500 -0.008 0.000 2.075 163 R HA 0.028 4.368 4.340 -0.000 0.000 0.232 163 R C 1.887 178.163 176.300 -0.040 0.000 1.126 163 R CA 1.304 57.403 56.100 -0.001 0.000 0.963 163 R CB -0.676 29.627 30.300 0.006 0.000 0.858 163 R HN 0.464 nan 8.270 nan 0.000 0.435 164 L N 0.488 121.662 121.223 -0.081 0.000 1.963 164 L HA -0.296 4.044 4.340 -0.000 0.000 0.220 164 L C 2.711 179.533 176.870 -0.080 0.000 1.076 164 L CA 2.189 56.953 54.840 -0.126 0.000 0.772 164 L CB -0.518 41.440 42.059 -0.170 0.000 0.892 164 L HN 0.277 nan 8.230 nan 0.000 0.435 165 R N -0.190 120.273 120.500 -0.062 0.000 2.091 165 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 165 R C 2.111 178.404 176.300 -0.013 0.000 1.136 165 R CA 1.625 57.701 56.100 -0.041 0.000 0.959 165 R CB -0.448 29.826 30.300 -0.042 0.000 0.856 165 R HN 0.527 nan 8.270 nan 0.000 0.437 166 E N 0.678 120.881 120.200 0.004 0.000 2.160 166 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 166 E C 1.698 178.301 176.600 0.005 0.000 0.991 166 E CA 0.890 57.305 56.400 0.025 0.000 0.810 166 E CB -0.049 29.682 29.700 0.051 0.000 0.742 166 E HN 0.344 nan 8.360 nan 0.000 0.466 167 L N -0.485 120.730 121.223 -0.013 0.000 2.591 167 L HA 0.139 4.479 4.340 -0.000 0.000 0.228 167 L C 1.359 178.221 176.870 -0.015 0.000 1.133 167 L CA 0.293 55.121 54.840 -0.020 0.000 0.880 167 L CB 0.070 42.105 42.059 -0.040 0.000 1.033 167 L HN 0.268 nan 8.230 nan 0.000 0.450 168 G N 0.751 109.546 108.800 -0.008 0.000 2.148 168 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 168 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 168 G C 0.165 175.075 174.900 0.016 0.000 0.981 168 G CA -0.132 44.972 45.100 0.007 0.000 0.670 168 G HN 0.272 nan 8.290 nan 0.000 0.528 169 L N 1.050 122.265 121.223 -0.013 0.000 2.353 169 L HA 0.447 4.787 4.340 -0.000 0.000 0.269 169 L C 0.556 177.411 176.870 -0.026 0.000 1.085 169 L CA -0.875 53.963 54.840 -0.002 0.000 0.938 169 L CB 1.066 43.081 42.059 -0.074 0.000 1.312 169 L HN 0.174 nan 8.230 nan 0.000 0.429 170 E N 5.774 125.974 120.200 0.001 0.000 2.493 170 E HA 0.065 4.415 4.350 -0.000 0.000 0.255 170 E C -2.256 174.114 176.600 -0.383 0.000 0.999 170 E CA -1.246 55.048 56.400 -0.176 0.000 0.934 170 E CB 0.578 30.184 29.700 -0.157 0.000 0.940 170 E HN 0.134 nan 8.360 nan 0.000 0.473 171 P HA 0.128 nan 4.420 nan 0.000 0.281 171 P C -1.367 175.587 177.300 -0.576 0.000 1.252 171 P CA -0.084 62.819 63.100 -0.328 0.000 0.778 171 P CB 0.337 31.947 31.700 -0.151 0.000 0.895 172 Y N 0.506 120.846 120.300 0.066 0.000 2.462 172 Y HA 0.253 4.803 4.550 -0.000 0.000 0.346 172 Y C 1.161 177.045 175.900 -0.027 0.000 0.976 172 Y CA -0.573 57.525 58.100 -0.004 0.000 1.044 172 Y CB 1.439 39.868 38.460 -0.051 0.000 1.230 172 Y HN 0.262 nan 8.280 nan 0.000 0.455 173 D N 1.079 121.536 120.400 0.094 0.000 2.339 173 D HA 0.293 4.933 4.640 -0.000 0.000 0.217 173 D C 0.658 176.875 176.300 -0.138 0.000 1.050 173 D CA 0.547 54.564 54.000 0.028 0.000 0.856 173 D CB 0.552 41.385 40.800 0.054 0.000 0.922 173 D HN 0.601 nan 8.370 nan 0.000 0.518 174 A N -0.547 122.088 122.820 -0.309 0.000 3.891 174 A HA 0.636 4.956 4.320 -0.000 0.000 0.173 174 A C -0.201 176.936 177.584 -0.745 0.000 0.735 174 A CA -0.408 51.189 52.037 -0.733 0.000 0.892 174 A CB 0.233 19.058 19.000 -0.293 0.000 1.601 174 A HN 0.023 nan 8.150 nan 0.000 0.796 175 L N 0.270 121.228 121.223 -0.441 0.000 2.544 175 L HA 0.456 4.796 4.340 -0.000 0.000 0.256 175 L C 0.961 177.507 176.870 -0.540 0.000 1.097 175 L CA -0.498 54.195 54.840 -0.245 0.000 0.812 175 L CB 0.997 43.017 42.059 -0.066 0.000 1.440 175 L HN 0.785 nan 8.230 nan 0.000 0.496 176 S N -0.973 114.151 115.700 -0.960 0.000 2.579 176 S HA 0.141 4.611 4.470 -0.000 0.000 0.275 176 S C -2.045 172.013 174.600 -0.904 0.000 1.345 176 S CA -0.929 56.407 58.200 -1.440 0.000 1.031 176 S CB 0.710 62.904 63.200 -1.676 0.000 0.892 176 S HN 0.347 nan 8.310 nan 0.000 0.529 177 P HA -0.026 nan 4.420 nan 0.000 0.215 177 P C -1.476 175.648 177.300 -0.294 0.000 1.157 177 P CA 1.237 64.076 63.100 -0.436 0.000 0.868 177 P CB -1.282 30.233 31.700 -0.308 0.000 0.788 178 P HA -0.180 nan 4.420 nan 0.000 0.215 178 P C 1.605 178.808 177.300 -0.160 0.000 1.163 178 P CA 1.414 64.409 63.100 -0.176 0.000 0.894 178 P CB -0.568 31.045 31.700 -0.145 0.000 0.791 179 L N -2.408 118.676 121.223 -0.232 0.000 2.093 179 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 179 L C 2.509 179.342 176.870 -0.062 0.000 1.085 179 L CA 1.168 55.935 54.840 -0.121 0.000 0.755 179 L CB -0.771 41.206 42.059 -0.138 0.000 0.904 179 L HN -0.028 nan 8.230 nan 0.000 0.435 180 M N -0.572 118.940 119.600 -0.148 0.000 2.149 180 M HA -0.219 4.261 4.480 -0.000 0.000 0.261 180 M C 1.744 177.991 176.300 -0.089 0.000 1.064 180 M CA 1.663 56.892 55.300 -0.118 0.000 1.102 180 M CB -1.126 31.376 32.600 -0.163 0.000 1.369 180 M HN 0.172 nan 8.290 nan 0.000 0.408 181 D N 0.194 120.540 120.400 -0.091 0.000 2.183 181 D HA 0.033 4.673 4.640 -0.000 0.000 0.203 181 D C 2.018 178.300 176.300 -0.031 0.000 0.969 181 D CA 1.326 55.291 54.000 -0.059 0.000 0.842 181 D CB -0.074 40.690 40.800 -0.061 0.000 0.957 181 D HN 0.297 nan 8.370 nan 0.000 0.484 182 A N 0.490 123.299 122.820 -0.019 0.000 1.902 182 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 182 A C 2.259 179.843 177.584 -0.000 0.000 1.181 182 A CA 0.962 53.010 52.037 0.019 0.000 0.623 182 A CB -0.728 18.309 19.000 0.061 0.000 0.818 182 A HN 0.207 nan 8.150 nan 0.000 0.443 183 I N -0.262 120.267 120.570 -0.067 0.000 2.286 183 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 183 I C 2.888 178.968 176.117 -0.062 0.000 1.115 183 I CA 1.069 62.279 61.300 -0.150 0.000 1.392 183 I CB -0.225 37.640 38.000 -0.225 0.000 1.065 183 I HN 0.349 nan 8.210 nan 0.000 0.418 184 A N 0.167 122.961 122.820 -0.043 0.000 1.897 184 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 184 A C 2.389 179.969 177.584 -0.006 0.000 1.181 184 A CA 2.117 54.137 52.037 -0.028 0.000 0.620 184 A CB -1.049 17.931 19.000 -0.034 0.000 0.821 184 A HN 0.352 nan 8.150 nan 0.000 0.443 185 T N -1.032 113.525 114.554 0.005 0.000 2.684 185 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 185 T C 1.845 176.562 174.700 0.028 0.000 1.036 185 T CA 2.018 64.126 62.100 0.014 0.000 1.148 185 T CB -0.499 68.382 68.868 0.022 0.000 0.863 185 T HN 0.788 nan 8.240 nan 0.000 0.436 186 H N 0.519 119.564 119.070 -0.042 0.000 2.387 186 H HA 0.031 4.587 4.556 -0.000 0.000 0.299 186 H C 2.033 177.330 175.328 -0.052 0.000 1.099 186 H CA 1.452 57.475 56.048 -0.042 0.000 1.315 186 H CB -0.322 29.405 29.762 -0.060 0.000 1.380 186 H HN 0.332 nan 8.280 nan 0.000 0.513 187 I N -0.073 120.530 120.570 0.054 0.000 2.286 187 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 187 I C 2.691 178.781 176.117 -0.045 0.000 1.104 187 I CA 0.824 62.123 61.300 -0.001 0.000 1.397 187 I CB -0.353 37.644 38.000 -0.005 0.000 1.072 187 I HN 0.426 nan 8.210 nan 0.000 0.417 188 A N 0.889 123.687 122.820 -0.037 0.000 1.933 188 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 188 A C 2.267 179.818 177.584 -0.054 0.000 1.175 188 A CA 1.668 53.682 52.037 -0.038 0.000 0.628 188 A CB -0.394 18.590 19.000 -0.027 0.000 0.814 188 A HN 0.332 nan 8.150 nan 0.000 0.444 189 K N -0.905 119.448 120.400 -0.077 0.000 2.228 189 K HA 0.023 4.343 4.320 -0.000 0.000 0.202 189 K C 2.169 178.704 176.600 -0.109 0.000 1.051 189 K CA 0.807 57.041 56.287 -0.089 0.000 0.960 189 K CB -0.068 32.374 32.500 -0.097 0.000 0.743 189 K HN 0.336 nan 8.250 nan 0.000 0.458 190 R N 0.489 120.901 120.500 -0.147 0.000 2.153 190 R HA -0.031 4.309 4.340 -0.000 0.000 0.218 190 R C 2.257 178.513 176.300 -0.073 0.000 1.072 190 R CA 1.432 57.456 56.100 -0.127 0.000 0.990 190 R CB 0.024 30.232 30.300 -0.154 0.000 0.889 190 R HN 0.180 nan 8.270 nan 0.000 0.452 191 S N -1.024 114.641 115.700 -0.060 0.000 2.558 191 S HA 0.073 4.543 4.470 -0.000 0.000 0.217 191 S C 1.378 175.957 174.600 -0.035 0.000 0.975 191 S CA 0.511 58.687 58.200 -0.040 0.000 0.912 191 S CB 0.651 63.831 63.200 -0.033 0.000 0.776 191 S HN 0.444 nan 8.310 nan 0.000 0.526 192 G N 0.768 109.544 108.800 -0.041 0.000 2.155 192 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.257 192 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.257 192 G C 0.831 175.715 174.900 -0.027 0.000 0.983 192 G CA 0.113 45.193 45.100 -0.033 0.000 0.676 192 G HN 1.291 nan 8.290 nan 0.000 0.528 193 A N -1.454 121.350 122.820 -0.027 0.000 2.206 193 A HA 0.608 4.928 4.320 -0.000 0.000 0.211 193 A C 0.794 178.365 177.584 -0.021 0.000 1.158 193 A CA 1.151 53.175 52.037 -0.022 0.000 0.761 193 A CB 0.163 19.151 19.000 -0.021 0.000 0.801 193 A HN 0.888 nan 8.150 nan 0.000 0.473 194 L N -1.123 120.085 121.223 -0.025 0.000 2.401 194 L HA 0.661 5.001 4.340 -0.000 0.000 0.266 194 L C 0.281 177.136 176.870 -0.024 0.000 0.991 194 L CA -0.665 54.162 54.840 -0.022 0.000 0.818 194 L CB 1.487 43.532 42.059 -0.022 0.000 1.321 194 L HN 0.145 nan 8.230 nan 0.000 0.413 195 A N 2.389 125.198 122.820 -0.018 0.000 2.531 195 A HA 0.606 4.926 4.320 -0.000 0.000 0.236 195 A C 0.459 178.032 177.584 -0.018 0.000 1.062 195 A CA 0.493 52.520 52.037 -0.017 0.000 0.760 195 A CB -0.035 18.959 19.000 -0.011 0.000 0.995 195 A HN 0.950 nan 8.150 nan 0.000 0.501 196 A N 0.000 122.808 122.820 -0.019 0.000 2.254 196 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 196 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 196 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 196 A HN 0.000 nan 8.150 nan 0.000 0.486