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 3nzj_1_K DATA FIRST_RESID 1 DATA SEQUENCE TTTLAFRFQK GIIVAVDSRA TAGNWVASQT VKKVIEINPF LLGTMAGGAA DATA SEQUENCE DCQFWETWLG SQCRLHELRE KERISVAAAS KILSNLVYQY KGAGLSMGTM DATA SEQUENCE ICGYTEGPTI YYVDSDGTRL KGDIFCVGSG QTFAYGVLDS NYKWDLSVED DATA SEQUENCE ALYLGKRSIL AAAHRDAYSG GSVNLYHVTE DXGWIYHGNH DVGELFWKVK DATA SEQUENCE EEEGSFNNVI G 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.759 174.700 0.099 0.000 1.109 1 T CA 0.000 62.155 62.100 0.092 0.000 1.349 1 T CB 0.000 68.910 68.868 0.071 0.000 0.612 2 T N 2.588 117.192 114.554 0.082 0.000 3.011 2 T HA 0.773 5.123 4.350 0.000 0.000 0.303 2 T C -0.500 174.237 174.700 0.062 0.000 0.997 2 T CA -0.838 61.309 62.100 0.078 0.000 1.007 2 T CB 1.641 70.562 68.868 0.088 0.000 1.017 2 T HN 0.903 nan 8.240 nan 0.000 0.443 3 T N 1.797 116.383 114.554 0.053 0.000 2.909 3 T HA 0.861 5.211 4.350 0.000 0.000 0.299 3 T C -1.054 173.674 174.700 0.047 0.000 1.073 3 T CA -0.989 61.145 62.100 0.057 0.000 0.999 3 T CB 1.749 70.654 68.868 0.062 0.000 1.098 3 T HN 0.611 nan 8.240 nan 0.000 0.477 4 L N -0.978 120.285 121.223 0.067 0.000 2.540 4 L HA 1.027 5.367 4.340 0.000 0.000 0.256 4 L C -1.688 175.256 176.870 0.123 0.000 1.001 4 L CA -1.320 53.572 54.840 0.087 0.000 0.843 4 L CB 1.051 43.148 42.059 0.064 0.000 1.436 4 L HN 1.337 nan 8.230 nan 0.000 0.410 5 A N 2.006 124.933 122.820 0.178 0.000 2.540 5 A HA 0.862 5.182 4.320 0.000 0.000 0.297 5 A C -1.530 176.193 177.584 0.231 0.000 1.056 5 A CA -0.346 51.773 52.037 0.136 0.000 0.700 5 A CB 1.411 20.505 19.000 0.157 0.000 1.280 5 A HN 1.280 nan 8.150 nan 0.000 0.398 6 F N -0.450 119.556 119.950 0.094 0.000 2.619 6 F HA 0.850 5.377 4.527 0.000 0.000 0.308 6 F C -0.558 175.359 175.800 0.195 0.000 1.097 6 F CA -0.969 57.076 58.000 0.075 0.000 0.953 6 F CB 1.411 40.407 39.000 -0.007 0.000 1.287 6 F HN 0.587 nan 8.300 nan 0.000 0.446 7 R N 2.284 123.061 120.500 0.461 0.000 2.457 7 R HA 0.787 5.127 4.340 0.000 0.000 0.284 7 R C -1.240 175.398 176.300 0.563 0.000 1.024 7 R CA -0.539 55.826 56.100 0.442 0.000 1.025 7 R CB 1.411 31.954 30.300 0.405 0.000 1.063 7 R HN 0.847 nan 8.270 nan 0.000 0.493 8 F N -1.388 118.387 119.950 -0.293 0.000 2.877 8 F HA 0.189 4.716 4.527 0.000 0.000 0.319 8 F C -0.965 173.997 175.800 -1.398 0.000 1.174 8 F CA -1.450 55.995 58.000 -0.924 0.000 0.903 8 F CB 1.028 39.883 39.000 -0.242 0.000 1.357 8 F HN 0.229 nan 8.300 nan 0.000 0.472 9 Q N 2.638 121.366 119.800 -1.787 0.000 2.457 9 Q HA -0.051 4.289 4.340 0.000 0.000 0.285 9 Q C 0.278 175.717 176.000 -0.935 0.000 1.275 9 Q CA 0.319 55.468 55.803 -1.090 0.000 0.992 9 Q CB 0.371 28.789 28.738 -0.534 0.000 1.334 9 Q HN 0.725 nan 8.270 nan 0.000 0.460 10 K N 2.233 122.680 120.400 0.079 0.000 2.702 10 K HA -0.189 4.131 4.320 0.000 0.000 0.197 10 K C 0.856 177.495 176.600 0.065 0.000 1.024 10 K CA 1.213 57.537 56.287 0.062 0.000 0.913 10 K CB -0.724 31.805 32.500 0.048 0.000 0.766 10 K HN 0.668 nan 8.250 nan 0.000 0.503 11 G N -0.687 107.605 108.800 -0.846 0.000 3.244 11 G HA2 0.668 4.628 3.960 0.000 0.000 0.197 11 G HA3 0.668 4.628 3.960 0.000 0.000 0.197 11 G C -0.871 174.150 174.900 0.202 0.000 1.531 11 G CA -0.725 44.317 45.100 -0.097 0.000 0.747 11 G HN 0.127 nan 8.290 nan 0.000 0.763 12 I N 1.059 121.900 120.570 0.453 0.000 2.619 12 I HA 0.398 4.568 4.170 0.000 0.000 0.292 12 I C -1.222 175.028 176.117 0.222 0.000 1.100 12 I CA -0.701 60.795 61.300 0.326 0.000 1.043 12 I CB 2.490 40.615 38.000 0.209 0.000 1.239 12 I HN 0.082 nan 8.210 nan 0.000 0.420 13 I N 5.946 126.333 120.570 -0.305 0.000 2.460 13 I HA 0.509 4.679 4.170 0.000 0.000 0.298 13 I C -0.235 175.710 176.117 -0.287 0.000 0.989 13 I CA -0.840 60.184 61.300 -0.459 0.000 1.173 13 I CB 1.880 39.168 38.000 -1.186 0.000 1.338 13 I HN 0.153 nan 8.210 nan 0.000 0.456 14 V N 4.790 124.684 119.914 -0.034 0.000 2.525 14 V HA 0.810 4.930 4.120 0.000 0.000 0.299 14 V C -0.201 175.968 176.094 0.126 0.000 1.034 14 V CA -0.556 61.774 62.300 0.050 0.000 0.863 14 V CB 1.771 33.638 31.823 0.073 0.000 0.999 14 V HN 0.910 nan 8.190 nan 0.000 0.423 15 A N 4.546 127.426 122.820 0.099 0.000 2.449 15 A HA 1.006 5.326 4.320 0.000 0.000 0.302 15 A C -0.905 176.743 177.584 0.107 0.000 1.048 15 A CA -0.517 51.592 52.037 0.121 0.000 0.708 15 A CB 2.207 21.255 19.000 0.079 0.000 1.274 15 A HN 1.688 nan 8.150 nan 0.000 0.410 16 V N -0.251 119.735 119.914 0.121 0.000 3.159 16 V HA 0.813 4.933 4.120 0.000 0.000 0.308 16 V C -0.727 175.422 176.094 0.092 0.000 1.190 16 V CA -0.641 61.716 62.300 0.095 0.000 1.037 16 V CB 1.934 33.810 31.823 0.089 0.000 1.060 16 V HN 1.043 nan 8.190 nan 0.000 0.437 17 D N 1.431 121.874 120.400 0.072 0.000 2.511 17 D HA 0.462 5.102 4.640 0.000 0.000 0.276 17 D C 0.448 176.783 176.300 0.057 0.000 1.220 17 D CA 0.148 54.184 54.000 0.061 0.000 1.077 17 D CB 1.785 42.614 40.800 0.048 0.000 1.126 17 D HN 1.247 nan 8.370 nan 0.000 0.583 18 S N -1.957 113.768 115.700 0.041 0.000 3.021 18 S HA 0.171 4.641 4.470 0.000 0.000 0.252 18 S C 0.220 174.829 174.600 0.015 0.000 0.996 18 S CA -0.824 57.397 58.200 0.033 0.000 1.084 18 S CB 0.054 63.276 63.200 0.036 0.000 1.021 18 S HN 0.535 nan 8.310 nan 0.000 0.566 19 R N 1.302 121.810 120.500 0.014 0.000 2.368 19 R HA 0.773 5.113 4.340 0.000 0.000 0.302 19 R C -0.742 175.565 176.300 0.011 0.000 1.002 19 R CA -0.119 55.981 56.100 -0.000 0.000 0.929 19 R CB 1.171 31.469 30.300 -0.003 0.000 1.073 19 R HN 0.392 nan 8.270 nan 0.000 0.464 20 A N 2.588 125.404 122.820 -0.007 0.000 2.355 20 A HA 0.604 4.924 4.320 0.000 0.000 0.317 20 A C -0.668 176.911 177.584 -0.008 0.000 1.094 20 A CA -0.612 51.427 52.037 0.004 0.000 0.764 20 A CB 1.670 20.674 19.000 0.007 0.000 1.230 20 A HN 0.856 nan 8.150 nan 0.000 0.448 21 T N -1.911 112.655 114.554 0.020 0.000 2.831 21 T HA 0.847 5.197 4.350 0.000 0.000 0.287 21 T C -0.461 174.287 174.700 0.080 0.000 1.070 21 T CA -0.254 61.870 62.100 0.040 0.000 1.010 21 T CB 1.901 70.821 68.868 0.086 0.000 1.264 21 T HN 2.033 nan 8.240 nan 0.000 0.532 22 A N 0.210 123.123 122.820 0.156 0.000 2.872 22 A HA 0.778 5.098 4.320 0.000 0.000 0.305 22 A C 0.747 178.431 177.584 0.167 0.000 1.171 22 A CA 0.234 52.366 52.037 0.159 0.000 0.782 22 A CB -0.121 19.032 19.000 0.254 0.000 1.329 22 A HN 2.361 nan 8.150 nan 0.000 0.432 23 G N 2.107 110.947 108.800 0.066 0.000 2.509 23 G HA2 -0.289 3.671 3.960 0.000 0.000 0.256 23 G HA3 -0.289 3.671 3.960 0.000 0.000 0.256 23 G C 0.537 175.549 174.900 0.187 0.000 1.152 23 G CA 0.367 45.515 45.100 0.080 0.000 0.951 23 G HN 0.779 nan 8.290 nan 0.000 0.559 24 N N 0.492 119.338 118.700 0.244 0.000 2.336 24 N HA 0.062 4.802 4.740 0.000 0.000 0.189 24 N C 0.568 176.238 175.510 0.268 0.000 1.113 24 N CA 0.434 53.655 53.050 0.285 0.000 0.858 24 N CB 0.179 38.787 38.487 0.201 0.000 0.970 24 N HN 0.582 nan 8.380 nan 0.000 0.471 25 W N 2.503 123.851 121.300 0.080 0.000 2.304 25 W HA 0.217 4.877 4.660 0.000 0.000 0.313 25 W C -0.919 175.636 176.519 0.059 0.000 1.323 25 W CA -0.340 57.036 57.345 0.052 0.000 1.223 25 W CB 0.680 30.159 29.460 0.032 0.000 1.237 25 W HN -0.377 nan 8.180 nan 0.000 0.535 26 V N 8.921 128.427 119.914 -0.680 0.000 2.387 26 V HA 0.045 4.166 4.120 0.000 0.000 0.260 26 V C 1.185 176.649 176.094 -1.051 0.000 1.054 26 V CA 0.593 62.516 62.300 -0.629 0.000 0.967 26 V CB 0.186 31.733 31.823 -0.460 0.000 1.036 26 V HN 0.785 nan 8.190 nan 0.000 0.481 27 A N 4.133 126.622 122.820 -0.552 0.000 1.930 27 A HA 0.212 4.532 4.320 0.000 0.000 0.215 27 A C 1.169 178.664 177.584 -0.148 0.000 1.176 27 A CA 1.138 53.027 52.037 -0.246 0.000 0.632 27 A CB 0.159 19.205 19.000 0.077 0.000 0.819 27 A HN 0.755 nan 8.150 nan 0.000 0.445 28 S N -2.403 113.214 115.700 -0.138 0.000 2.547 28 S HA 0.445 4.915 4.470 0.000 0.000 0.270 28 S C -0.786 173.766 174.600 -0.079 0.000 1.150 28 S CA -0.564 57.586 58.200 -0.083 0.000 0.850 28 S CB 1.267 64.452 63.200 -0.025 0.000 1.118 28 S HN 0.213 nan 8.310 nan 0.000 0.461 29 Q N 1.432 121.194 119.800 -0.063 0.000 2.189 29 Q HA 0.169 4.509 4.340 0.000 0.000 0.223 29 Q C 0.342 176.331 176.000 -0.019 0.000 0.828 29 Q CA 0.411 56.186 55.803 -0.047 0.000 0.967 29 Q CB 1.196 29.900 28.738 -0.057 0.000 1.139 29 Q HN 0.837 nan 8.270 nan 0.000 0.497 30 T N -2.441 112.106 114.554 -0.012 0.000 3.483 30 T HA 0.432 4.782 4.350 0.000 0.000 0.258 30 T C 0.026 174.730 174.700 0.008 0.000 1.013 30 T CA -0.302 61.799 62.100 0.002 0.000 1.078 30 T CB -0.044 68.825 68.868 0.002 0.000 1.111 30 T HN -0.238 nan 8.240 nan 0.000 0.538 31 V N 2.013 121.934 119.914 0.011 0.000 2.539 31 V HA 0.481 4.601 4.120 0.000 0.000 0.292 31 V C 0.017 176.123 176.094 0.021 0.000 1.045 31 V CA -1.029 61.279 62.300 0.013 0.000 0.945 31 V CB 1.415 33.246 31.823 0.013 0.000 0.993 31 V HN 0.387 nan 8.190 nan 0.000 0.464 32 K N 3.786 124.194 120.400 0.012 0.000 2.285 32 K HA 0.348 4.668 4.320 0.000 0.000 0.286 32 K C 0.212 176.816 176.600 0.007 0.000 1.072 32 K CA -0.060 56.234 56.287 0.011 0.000 0.913 32 K CB 0.872 33.363 32.500 -0.015 0.000 1.067 32 K HN 0.533 nan 8.250 nan 0.000 0.479 33 K N 0.794 121.207 120.400 0.021 0.000 2.373 33 K HA 0.166 4.486 4.320 0.000 0.000 0.202 33 K C -0.151 176.435 176.600 -0.023 0.000 1.025 33 K CA -0.034 56.260 56.287 0.010 0.000 1.115 33 K CB 0.815 33.334 32.500 0.031 0.000 0.858 33 K HN 0.142 nan 8.250 nan 0.000 0.525 34 V N 2.598 122.478 119.914 -0.058 0.000 2.531 34 V HA 0.393 4.513 4.120 0.000 0.000 0.301 34 V C -0.534 175.427 176.094 -0.222 0.000 1.034 34 V CA -1.097 61.092 62.300 -0.185 0.000 0.865 34 V CB 1.715 33.337 31.823 -0.335 0.000 0.995 34 V HN 0.166 nan 8.190 nan 0.000 0.424 35 I N 1.277 121.713 120.570 -0.223 0.000 2.404 35 I HA 0.642 4.812 4.170 0.000 0.000 0.293 35 I C -0.030 175.924 176.117 -0.272 0.000 0.992 35 I CA -0.369 60.814 61.300 -0.195 0.000 1.149 35 I CB 1.873 39.812 38.000 -0.101 0.000 1.315 35 I HN 0.599 nan 8.210 nan 0.000 0.446 36 E N 6.848 126.873 120.200 -0.291 0.000 1.852 36 E HA 0.144 4.494 4.350 0.000 0.000 0.276 36 E C 1.037 177.605 176.600 -0.053 0.000 1.163 36 E CA -0.238 55.986 56.400 -0.293 0.000 1.117 36 E CB 0.174 29.703 29.700 -0.285 0.000 1.124 36 E HN 0.591 nan 8.360 nan 0.000 0.458 37 I N 1.781 122.326 120.570 -0.043 0.000 2.141 37 I HA -0.334 3.836 4.170 0.000 0.000 0.243 37 I C 0.822 176.987 176.117 0.078 0.000 1.035 37 I CA 1.755 63.065 61.300 0.017 0.000 1.302 37 I CB -1.326 36.694 38.000 0.034 0.000 1.006 37 I HN 0.562 nan 8.210 nan 0.000 0.413 38 N N -3.114 115.687 118.700 0.168 0.000 3.265 38 N HA 0.177 4.917 4.740 0.000 0.000 0.235 38 N C -2.619 173.093 175.510 0.338 0.000 1.343 38 N CA -1.217 51.966 53.050 0.222 0.000 0.904 38 N CB 0.638 39.245 38.487 0.200 0.000 1.492 38 N HN -0.349 nan 8.380 nan 0.000 0.504 39 P HA -0.142 nan 4.420 nan 0.000 0.221 39 P C -0.354 176.511 177.300 -0.725 0.000 1.145 39 P CA 1.728 64.572 63.100 -0.426 0.000 0.812 39 P CB -0.172 31.078 31.700 -0.749 0.000 0.755 40 F N -4.287 115.778 119.950 0.193 0.000 2.856 40 F HA 0.280 4.807 4.527 0.000 0.000 0.338 40 F C 0.797 176.759 175.800 0.270 0.000 1.100 40 F CA -0.294 57.822 58.000 0.194 0.000 1.150 40 F CB 0.504 39.560 39.000 0.094 0.000 1.101 40 F HN -0.274 nan 8.300 nan 0.000 0.548 41 L N 2.041 123.520 121.223 0.427 0.000 2.365 41 L HA 0.623 4.963 4.340 0.000 0.000 0.273 41 L C -0.966 175.975 176.870 0.119 0.000 1.000 41 L CA -0.694 54.297 54.840 0.252 0.000 0.819 41 L CB 2.642 44.806 42.059 0.176 0.000 1.284 41 L HN -0.056 nan 8.230 nan 0.000 0.418 42 L N 2.002 123.240 121.223 0.026 0.000 2.354 42 L HA 0.770 5.110 4.340 0.000 0.000 0.269 42 L C -0.007 176.807 176.870 -0.093 0.000 1.005 42 L CA -0.648 54.098 54.840 -0.158 0.000 0.819 42 L CB 2.220 44.114 42.059 -0.276 0.000 1.311 42 L HN 0.636 nan 8.230 nan 0.000 0.423 43 G N 0.063 108.782 108.800 -0.136 0.000 2.566 43 G HA2 0.611 4.571 3.960 0.000 0.000 0.311 43 G HA3 0.611 4.571 3.960 0.000 0.000 0.311 43 G C -0.621 174.226 174.900 -0.089 0.000 1.322 43 G CA -0.324 44.734 45.100 -0.070 0.000 0.969 43 G HN 0.512 nan 8.290 nan 0.000 0.490 44 T N -0.340 114.187 114.554 -0.045 0.000 2.945 44 T HA 0.774 5.124 4.350 0.000 0.000 0.286 44 T C 0.114 174.810 174.700 -0.007 0.000 1.025 44 T CA -0.806 61.277 62.100 -0.029 0.000 1.039 44 T CB 1.648 70.519 68.868 0.005 0.000 1.068 44 T HN 0.423 nan 8.240 nan 0.000 0.497 45 M N 1.493 121.096 119.600 0.005 0.000 2.395 45 M HA 0.746 5.226 4.480 0.000 0.000 0.307 45 M C -0.894 175.424 176.300 0.029 0.000 1.091 45 M CA -1.031 54.279 55.300 0.017 0.000 0.919 45 M CB 2.361 34.971 32.600 0.017 0.000 1.662 45 M HN 0.974 nan 8.290 nan 0.000 0.440 46 A N 1.693 124.532 122.820 0.032 0.000 2.547 46 A HA 0.962 5.282 4.320 0.000 0.000 0.297 46 A C -0.081 177.523 177.584 0.034 0.000 1.056 46 A CA 0.147 52.209 52.037 0.041 0.000 0.688 46 A CB 1.524 20.559 19.000 0.058 0.000 1.282 46 A HN 1.390 nan 8.150 nan 0.000 0.400 47 G N 0.426 109.244 108.800 0.030 0.000 2.601 47 G HA2 0.386 4.346 3.960 0.000 0.000 0.224 47 G HA3 0.386 4.346 3.960 0.000 0.000 0.224 47 G C 0.693 175.602 174.900 0.015 0.000 1.171 47 G CA 0.081 45.193 45.100 0.021 0.000 1.009 47 G HN 2.271 nan 8.290 nan 0.000 0.589 48 G N 0.595 109.404 108.800 0.016 0.000 2.335 48 G HA2 0.603 4.563 3.960 0.000 0.000 0.268 48 G HA3 0.603 4.563 3.960 0.000 0.000 0.268 48 G C 1.249 176.164 174.900 0.025 0.000 1.228 48 G CA 1.400 46.509 45.100 0.015 0.000 0.968 48 G HN 1.913 nan 8.290 nan 0.000 0.459 49 A N 3.627 126.459 122.820 0.020 0.000 1.859 49 A HA 0.003 4.323 4.320 0.000 0.000 0.217 49 A C 2.810 180.411 177.584 0.029 0.000 1.198 49 A CA 2.652 54.704 52.037 0.024 0.000 0.629 49 A CB -0.825 18.188 19.000 0.021 0.000 0.830 49 A HN 1.290 nan 8.150 nan 0.000 0.446 50 A N -0.378 122.453 122.820 0.017 0.000 1.877 50 A HA -0.191 4.129 4.320 0.000 0.000 0.216 50 A C 1.809 179.413 177.584 0.033 0.000 1.186 50 A CA 1.984 54.028 52.037 0.010 0.000 0.620 50 A CB -0.730 18.250 19.000 -0.032 0.000 0.822 50 A HN 0.483 nan 8.150 nan 0.000 0.443 51 D N -0.313 120.113 120.400 0.044 0.000 2.116 51 D HA -0.153 4.487 4.640 0.000 0.000 0.193 51 D C 2.082 178.512 176.300 0.217 0.000 0.998 51 D CA 1.597 55.678 54.000 0.136 0.000 0.836 51 D CB -0.697 40.170 40.800 0.111 0.000 0.951 51 D HN 0.455 nan 8.370 nan 0.000 0.449 52 C N 0.322 119.702 119.300 0.133 0.000 2.462 52 C HA -0.092 4.368 4.460 0.000 0.000 0.278 52 C C 2.734 177.795 174.990 0.118 0.000 1.253 52 C CA 0.398 59.490 59.018 0.124 0.000 1.713 52 C CB -0.887 26.893 27.740 0.067 0.000 2.049 52 C HN 0.411 nan 8.230 nan 0.000 0.477 53 Q N -0.499 119.349 119.800 0.081 0.000 2.002 53 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 53 Q C 2.053 178.078 176.000 0.043 0.000 0.988 53 Q CA 2.002 57.835 55.803 0.051 0.000 0.843 53 Q CB -0.351 28.410 28.738 0.038 0.000 0.908 53 Q HN 0.712 nan 8.270 nan 0.000 0.420 54 F N -0.757 119.115 119.950 -0.128 0.000 2.069 54 F HA -0.251 4.276 4.527 0.000 0.000 0.298 54 F C 1.480 177.114 175.800 -0.277 0.000 1.113 54 F CA 1.849 59.676 58.000 -0.287 0.000 1.214 54 F CB -0.313 38.372 39.000 -0.526 0.000 0.978 54 F HN 0.183 nan 8.300 nan 0.000 0.474 55 W N 0.493 121.918 121.300 0.208 0.000 2.518 55 W HA -0.018 4.642 4.660 0.000 0.000 0.273 55 W C 2.345 178.983 176.519 0.197 0.000 1.247 55 W CA 0.805 58.249 57.345 0.166 0.000 1.288 55 W CB -0.303 29.207 29.460 0.083 0.000 1.107 55 W HN 0.016 nan 8.180 nan 0.000 0.586 56 E N -0.517 119.852 120.200 0.283 0.000 2.216 56 E HA -0.111 4.239 4.350 0.000 0.000 0.192 56 E C 1.924 178.581 176.600 0.096 0.000 0.988 56 E CA 1.344 57.851 56.400 0.178 0.000 0.834 56 E CB -0.116 29.642 29.700 0.096 0.000 0.772 56 E HN 0.141 nan 8.360 nan 0.000 0.479 57 T N 0.278 114.849 114.554 0.027 0.000 2.857 57 T HA -0.163 4.187 4.350 0.000 0.000 0.266 57 T C 1.202 175.881 174.700 -0.035 0.000 1.048 57 T CA 0.970 63.041 62.100 -0.047 0.000 1.139 57 T CB -0.308 68.484 68.868 -0.127 0.000 0.874 57 T HN 0.404 nan 8.240 nan 0.000 0.455 58 W N 1.849 123.012 121.300 -0.229 0.000 2.363 58 W HA -0.063 4.597 4.660 0.000 0.000 0.296 58 W C 1.814 178.330 176.519 -0.005 0.000 1.212 58 W CA 0.447 57.692 57.345 -0.167 0.000 1.260 58 W CB -0.575 28.792 29.460 -0.155 0.000 1.131 58 W HN 0.155 nan 8.180 nan 0.000 0.530 59 L N 1.551 122.846 121.223 0.120 0.000 2.042 59 L HA 0.024 4.364 4.340 0.000 0.000 0.210 59 L C 2.410 179.164 176.870 -0.192 0.000 1.076 59 L CA 2.751 57.534 54.840 -0.095 0.000 0.749 59 L CB -1.513 40.610 42.059 0.108 0.000 0.893 59 L HN 0.112 nan 8.230 nan 0.000 0.432 60 G N -1.581 107.158 108.800 -0.102 0.000 2.440 60 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 60 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 60 G C 1.573 176.395 174.900 -0.131 0.000 1.154 60 G CA 0.942 45.991 45.100 -0.085 0.000 0.767 60 G HN 0.500 nan 8.290 nan 0.000 0.552 61 S N 0.278 115.858 115.700 -0.200 0.000 2.383 61 S HA -0.086 4.384 4.470 0.000 0.000 0.227 61 S C 2.422 176.868 174.600 -0.257 0.000 1.026 61 S CA 1.063 59.138 58.200 -0.207 0.000 0.981 61 S CB -0.126 62.938 63.200 -0.225 0.000 0.818 61 S HN 0.332 nan 8.310 nan 0.000 0.472 62 Q N 0.205 119.750 119.800 -0.425 0.000 2.172 62 Q HA 0.061 4.401 4.340 0.000 0.000 0.200 62 Q C 2.400 178.286 176.000 -0.189 0.000 0.964 62 Q CA 0.696 56.263 55.803 -0.393 0.000 0.855 62 Q CB -0.823 27.506 28.738 -0.681 0.000 0.918 62 Q HN 0.541 nan 8.270 nan 0.000 0.444 63 C N 0.515 119.721 119.300 -0.157 0.000 2.457 63 C HA -0.052 4.408 4.460 0.000 0.000 0.278 63 C C 2.787 177.783 174.990 0.009 0.000 1.309 63 C CA 0.653 59.632 59.018 -0.065 0.000 1.735 63 C CB -0.625 27.084 27.740 -0.052 0.000 1.992 63 C HN 0.437 nan 8.230 nan 0.000 0.493 64 R N 0.842 121.331 120.500 -0.019 0.000 2.092 64 R HA -0.031 4.309 4.340 0.000 0.000 0.231 64 R C 1.801 178.104 176.300 0.005 0.000 1.119 64 R CA 1.534 57.637 56.100 0.004 0.000 0.970 64 R CB -1.003 29.288 30.300 -0.014 0.000 0.864 64 R HN 0.288 nan 8.270 nan 0.000 0.440 65 L N 0.211 121.424 121.223 -0.018 0.000 2.083 65 L HA -0.103 4.237 4.340 0.000 0.000 0.209 65 L C 2.151 179.026 176.870 0.009 0.000 1.083 65 L CA 2.211 57.041 54.840 -0.016 0.000 0.752 65 L CB -1.165 40.870 42.059 -0.040 0.000 0.899 65 L HN 0.423 nan 8.230 nan 0.000 0.433 66 H N -0.302 118.734 119.070 -0.057 0.000 2.321 66 H HA -0.147 4.409 4.556 0.000 0.000 0.300 66 H C 2.075 177.384 175.328 -0.032 0.000 1.087 66 H CA 2.086 58.108 56.048 -0.043 0.000 1.319 66 H CB 0.223 29.956 29.762 -0.048 0.000 1.379 66 H HN 0.425 nan 8.280 nan 0.000 0.501 67 E N -0.044 120.194 120.200 0.064 0.000 2.153 67 E HA -0.128 4.222 4.350 0.000 0.000 0.194 67 E C 2.212 178.783 176.600 -0.049 0.000 0.988 67 E CA 1.025 57.431 56.400 0.010 0.000 0.811 67 E CB 0.046 29.781 29.700 0.058 0.000 0.746 67 E HN 0.499 nan 8.360 nan 0.000 0.466 68 L N -0.012 121.186 121.223 -0.042 0.000 2.109 68 L HA -0.097 4.243 4.340 0.000 0.000 0.207 68 L C 2.539 179.367 176.870 -0.070 0.000 1.086 68 L CA 0.855 55.669 54.840 -0.043 0.000 0.760 68 L CB -0.049 41.993 42.059 -0.028 0.000 0.910 68 L HN -0.029 nan 8.230 nan 0.000 0.437 69 R N -0.406 120.032 120.500 -0.104 0.000 2.075 69 R HA -0.059 4.281 4.340 0.000 0.000 0.226 69 R C 1.684 177.889 176.300 -0.158 0.000 1.114 69 R CA 0.913 56.942 56.100 -0.119 0.000 0.972 69 R CB 0.222 30.451 30.300 -0.119 0.000 0.869 69 R HN 0.147 nan 8.270 nan 0.000 0.437 70 E N 0.160 120.202 120.200 -0.263 0.000 2.481 70 E HA 0.041 4.391 4.350 0.000 0.000 0.198 70 E C -0.347 176.162 176.600 -0.151 0.000 1.027 70 E CA 0.034 56.282 56.400 -0.252 0.000 0.900 70 E CB 0.625 30.043 29.700 -0.470 0.000 0.993 70 E HN 0.080 nan 8.360 nan 0.000 0.482 71 K N 1.332 121.664 120.400 -0.115 0.000 3.278 71 K HA -0.237 4.083 4.320 0.000 0.000 0.270 71 K C -0.211 176.358 176.600 -0.052 0.000 0.955 71 K CA 0.982 57.230 56.287 -0.065 0.000 0.723 71 K CB -1.005 31.465 32.500 -0.050 0.000 1.382 71 K HN 0.245 nan 8.250 nan 0.000 0.461 72 E N -0.384 119.788 120.200 -0.047 0.000 2.388 72 E HA 0.203 4.553 4.350 0.000 0.000 0.282 72 E C -1.202 175.423 176.600 0.042 0.000 1.026 72 E CA -0.935 55.457 56.400 -0.013 0.000 0.820 72 E CB 1.218 30.916 29.700 -0.002 0.000 1.226 72 E HN 0.236 nan 8.360 nan 0.000 0.432 73 R N 3.329 123.829 120.500 -0.000 0.000 2.570 73 R HA 0.228 4.568 4.340 0.000 0.000 0.277 73 R C 0.247 176.581 176.300 0.057 0.000 1.039 73 R CA -0.019 56.074 56.100 -0.011 0.000 1.065 73 R CB 0.434 30.627 30.300 -0.177 0.000 0.964 73 R HN 0.558 nan 8.270 nan 0.000 0.428 74 I N 3.081 123.680 120.570 0.048 0.000 2.696 74 I HA -0.022 4.148 4.170 0.000 0.000 0.284 74 I C 0.308 176.362 176.117 -0.105 0.000 1.129 74 I CA 0.256 61.457 61.300 -0.165 0.000 1.410 74 I CB 0.917 38.697 38.000 -0.367 0.000 1.399 74 I HN 0.804 nan 8.210 nan 0.000 0.579 75 S N 5.236 120.864 115.700 -0.120 0.000 2.603 75 S HA 0.162 4.632 4.470 0.000 0.000 0.268 75 S C 0.980 175.562 174.600 -0.030 0.000 1.317 75 S CA -0.824 57.355 58.200 -0.036 0.000 1.012 75 S CB 1.690 64.881 63.200 -0.015 0.000 0.926 75 S HN 0.516 nan 8.310 nan 0.000 0.539 76 V N 1.876 121.822 119.914 0.053 0.000 2.515 76 V HA -0.110 4.010 4.120 0.000 0.000 0.250 76 V C 2.904 178.983 176.094 -0.026 0.000 1.058 76 V CA 2.091 64.448 62.300 0.095 0.000 1.064 76 V CB -1.843 30.122 31.823 0.237 0.000 0.675 76 V HN 1.005 nan 8.190 nan 0.000 0.461 77 A N 0.236 123.036 122.820 -0.032 0.000 1.877 77 A HA -0.072 4.248 4.320 0.000 0.000 0.216 77 A C 2.416 179.821 177.584 -0.299 0.000 1.186 77 A CA 2.017 53.882 52.037 -0.286 0.000 0.620 77 A CB -0.730 18.247 19.000 -0.039 0.000 0.822 77 A HN 0.553 nan 8.150 nan 0.000 0.443 78 A N -0.354 122.357 122.820 -0.181 0.000 1.929 78 A HA 0.264 4.584 4.320 0.000 0.000 0.216 78 A C 2.459 179.929 177.584 -0.190 0.000 1.176 78 A CA 1.798 53.725 52.037 -0.183 0.000 0.628 78 A CB -0.868 18.009 19.000 -0.206 0.000 0.816 78 A HN 0.948 nan 8.150 nan 0.000 0.444 79 A N 0.512 123.225 122.820 -0.179 0.000 1.855 79 A HA -0.096 4.224 4.320 0.000 0.000 0.215 79 A C 2.539 180.050 177.584 -0.121 0.000 1.191 79 A CA 2.357 54.313 52.037 -0.135 0.000 0.613 79 A CB -1.073 17.877 19.000 -0.083 0.000 0.829 79 A HN 0.999 nan 8.150 nan 0.000 0.442 80 S N -0.330 115.261 115.700 -0.182 0.000 2.399 80 S HA -0.175 4.295 4.470 0.000 0.000 0.231 80 S C 1.859 176.344 174.600 -0.191 0.000 1.022 80 S CA 1.665 59.746 58.200 -0.198 0.000 0.983 80 S CB -0.301 62.683 63.200 -0.360 0.000 0.803 80 S HN 0.568 nan 8.310 nan 0.000 0.480 81 K N 0.610 120.876 120.400 -0.222 0.000 2.296 81 K HA 0.206 4.526 4.320 0.000 0.000 0.200 81 K C 1.928 178.491 176.600 -0.061 0.000 1.048 81 K CA 0.793 56.990 56.287 -0.150 0.000 0.966 81 K CB -0.170 32.235 32.500 -0.158 0.000 0.754 81 K HN 0.410 nan 8.250 nan 0.000 0.466 82 I N 0.825 121.370 120.570 -0.041 0.000 2.202 82 I HA -0.261 3.909 4.170 0.000 0.000 0.242 82 I C 2.208 178.409 176.117 0.139 0.000 1.091 82 I CA 0.850 62.175 61.300 0.041 0.000 1.368 82 I CB -0.367 37.628 38.000 -0.008 0.000 1.058 82 I HN 0.240 nan 8.210 nan 0.000 0.410 83 L N 0.432 121.719 121.223 0.107 0.000 2.056 83 L HA -0.163 4.177 4.340 0.000 0.000 0.207 83 L C 2.700 179.584 176.870 0.024 0.000 1.078 83 L CA 1.826 56.746 54.840 0.133 0.000 0.749 83 L CB -0.643 41.470 42.059 0.091 0.000 0.901 83 L HN 0.091 nan 8.230 nan 0.000 0.433 84 S N -0.457 115.234 115.700 -0.015 0.000 2.356 84 S HA -0.222 4.248 4.470 0.000 0.000 0.223 84 S C 1.821 176.424 174.600 0.006 0.000 1.032 84 S CA 1.998 60.178 58.200 -0.034 0.000 1.005 84 S CB -0.512 62.647 63.200 -0.069 0.000 0.867 84 S HN 0.716 nan 8.310 nan 0.000 0.449 85 N N 0.878 119.589 118.700 0.019 0.000 2.188 85 N HA -0.012 4.728 4.740 0.000 0.000 0.184 85 N C 1.829 177.381 175.510 0.070 0.000 1.018 85 N CA 0.921 54.006 53.050 0.059 0.000 0.858 85 N CB -0.168 38.347 38.487 0.048 0.000 0.989 85 N HN 0.275 nan 8.380 nan 0.000 0.426 86 L N 1.294 122.534 121.223 0.028 0.000 1.994 86 L HA -0.088 4.252 4.340 0.000 0.000 0.208 86 L C 1.984 178.765 176.870 -0.148 0.000 1.071 86 L CA 1.605 56.385 54.840 -0.101 0.000 0.745 86 L CB -0.875 41.040 42.059 -0.239 0.000 0.892 86 L HN 0.027 nan 8.230 nan 0.000 0.431 87 V N -0.444 119.367 119.914 -0.171 0.000 2.469 87 V HA -0.342 3.778 4.120 0.000 0.000 0.251 87 V C 2.368 178.461 176.094 -0.002 0.000 1.064 87 V CA 1.975 64.183 62.300 -0.155 0.000 1.066 87 V CB -0.726 31.013 31.823 -0.140 0.000 0.667 87 V HN 0.569 nan 8.190 nan 0.000 0.461 88 Y N -0.045 120.208 120.300 -0.079 0.000 2.293 88 Y HA -0.202 4.348 4.550 0.000 0.000 0.291 88 Y C 2.667 178.528 175.900 -0.065 0.000 1.137 88 Y CA 1.356 59.422 58.100 -0.057 0.000 1.202 88 Y CB 0.139 38.569 38.460 -0.049 0.000 0.990 88 Y HN 0.221 nan 8.280 nan 0.000 0.537 89 Q N -0.601 119.140 119.800 -0.099 0.000 2.124 89 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 89 Q C 1.371 177.157 176.000 -0.358 0.000 0.977 89 Q CA 1.604 57.259 55.803 -0.248 0.000 0.850 89 Q CB -0.549 28.041 28.738 -0.246 0.000 0.901 89 Q HN 0.670 nan 8.270 nan 0.000 0.429 90 Y N 0.488 120.637 120.300 -0.252 0.000 2.490 90 Y HA 0.103 4.653 4.550 0.000 0.000 0.281 90 Y C 0.727 176.507 175.900 -0.200 0.000 1.174 90 Y CA -0.209 57.761 58.100 -0.217 0.000 1.295 90 Y CB 0.224 38.542 38.460 -0.237 0.000 1.062 90 Y HN -0.126 nan 8.280 nan 0.000 0.522 91 K N 0.499 120.811 120.400 -0.147 0.000 2.491 91 K HA 0.109 4.429 4.320 0.000 0.000 0.279 91 K C 1.175 177.706 176.600 -0.115 0.000 1.026 91 K CA 1.292 57.489 56.287 -0.151 0.000 1.070 91 K CB -0.194 32.130 32.500 -0.294 0.000 0.887 91 K HN 0.540 nan 8.250 nan 0.000 0.481 92 G N 2.454 111.220 108.800 -0.058 0.000 2.234 92 G HA2 -0.325 3.635 3.960 0.000 0.000 0.235 92 G HA3 -0.325 3.635 3.960 0.000 0.000 0.235 92 G C 0.773 175.660 174.900 -0.022 0.000 0.997 92 G CA 0.304 45.378 45.100 -0.043 0.000 0.623 92 G HN 0.750 nan 8.290 nan 0.000 0.514 93 A N 0.108 122.927 122.820 -0.001 0.000 2.167 93 A HA 0.542 4.862 4.320 0.000 0.000 0.214 93 A C 2.510 180.106 177.584 0.021 0.000 1.151 93 A CA 2.228 54.282 52.037 0.027 0.000 0.735 93 A CB -0.410 18.651 19.000 0.103 0.000 0.802 93 A HN 2.496 nan 8.150 nan 0.000 0.467 94 G N -1.630 107.175 108.800 0.008 0.000 2.154 94 G HA2 -0.139 3.821 3.960 0.000 0.000 0.186 94 G HA3 -0.139 3.821 3.960 0.000 0.000 0.186 94 G C 0.049 174.944 174.900 -0.010 0.000 1.000 94 G CA -0.057 45.042 45.100 -0.001 0.000 0.664 94 G HN 0.332 nan 8.290 nan 0.000 0.513 95 L N 0.913 122.124 121.223 -0.019 0.000 2.467 95 L HA 0.537 4.877 4.340 0.000 0.000 0.270 95 L C 0.805 177.663 176.870 -0.021 0.000 1.205 95 L CA 0.411 55.228 54.840 -0.038 0.000 0.828 95 L CB 1.418 43.418 42.059 -0.098 0.000 1.101 95 L HN 0.213 nan 8.230 nan 0.000 0.479 96 S N 4.667 120.362 115.700 -0.009 0.000 2.746 96 S HA 0.689 5.159 4.470 0.000 0.000 0.273 96 S C -0.728 173.875 174.600 0.006 0.000 1.172 96 S CA -0.766 57.434 58.200 -0.001 0.000 1.116 96 S CB 0.348 63.549 63.200 0.002 0.000 1.057 96 S HN 0.531 nan 8.310 nan 0.000 0.483 97 M N 2.931 122.529 119.600 -0.004 0.000 2.365 97 M HA 0.622 5.102 4.480 0.000 0.000 0.287 97 M C -0.512 175.764 176.300 -0.039 0.000 1.154 97 M CA -0.881 54.414 55.300 -0.008 0.000 0.941 97 M CB 1.559 34.160 32.600 0.001 0.000 1.704 97 M HN 0.529 nan 8.290 nan 0.000 0.479 98 G N 1.159 109.945 108.800 -0.023 0.000 2.574 98 G HA2 0.634 4.594 3.960 0.000 0.000 0.306 98 G HA3 0.634 4.594 3.960 0.000 0.000 0.306 98 G C -1.364 173.499 174.900 -0.062 0.000 1.334 98 G CA -0.372 44.706 45.100 -0.037 0.000 0.954 98 G HN 0.782 nan 8.290 nan 0.000 0.500 99 T N 1.256 115.692 114.554 -0.196 0.000 2.896 99 T HA 0.698 5.048 4.350 0.000 0.000 0.297 99 T C -0.817 173.805 174.700 -0.129 0.000 1.108 99 T CA -0.530 61.499 62.100 -0.118 0.000 1.004 99 T CB 1.582 70.397 68.868 -0.088 0.000 1.159 99 T HN 0.354 nan 8.240 nan 0.000 0.499 100 M N 3.776 123.361 119.600 -0.024 0.000 2.321 100 M HA 0.592 5.072 4.480 0.000 0.000 0.315 100 M C -1.288 175.038 176.300 0.043 0.000 1.052 100 M CA -0.651 54.667 55.300 0.029 0.000 0.936 100 M CB 1.665 34.323 32.600 0.097 0.000 1.639 100 M HN 0.361 nan 8.290 nan 0.000 0.433 101 I N 3.245 123.868 120.570 0.088 0.000 2.355 101 I HA 0.393 4.563 4.170 0.000 0.000 0.288 101 I C -0.985 175.227 176.117 0.159 0.000 0.999 101 I CA -0.602 60.759 61.300 0.100 0.000 1.163 101 I CB 0.793 38.850 38.000 0.096 0.000 1.316 101 I HN 0.667 nan 8.210 nan 0.000 0.454 102 C N 4.801 124.176 119.300 0.126 0.000 2.408 102 C HA 0.971 5.431 4.460 0.000 0.000 0.321 102 C C 0.659 175.755 174.990 0.177 0.000 1.245 102 C CA -0.547 58.563 59.018 0.153 0.000 1.523 102 C CB 0.869 28.684 27.740 0.125 0.000 2.178 102 C HN 0.999 nan 8.230 nan 0.000 0.488 103 G N 0.721 109.647 108.800 0.209 0.000 2.663 103 G HA2 0.653 4.613 3.960 0.000 0.000 0.299 103 G HA3 0.653 4.613 3.960 0.000 0.000 0.299 103 G C -2.458 172.616 174.900 0.291 0.000 1.372 103 G CA -0.279 44.978 45.100 0.261 0.000 0.781 103 G HN 0.521 nan 8.290 nan 0.000 0.491 104 Y N 0.782 121.186 120.300 0.174 0.000 2.315 104 Y HA 0.530 5.080 4.550 0.000 0.000 0.324 104 Y C 0.805 176.759 175.900 0.090 0.000 1.062 104 Y CA -0.335 57.847 58.100 0.136 0.000 1.159 104 Y CB 1.718 40.263 38.460 0.142 0.000 1.145 104 Y HN 0.861 nan 8.280 nan 0.000 0.442 105 T N -0.645 114.137 114.554 0.380 0.000 3.463 105 T HA 0.191 4.541 4.350 0.000 0.000 0.203 105 T C 0.742 175.590 174.700 0.247 0.000 0.955 105 T CA 0.792 63.021 62.100 0.215 0.000 1.230 105 T CB 0.137 69.064 68.868 0.098 0.000 1.392 105 T HN 0.506 nan 8.240 nan 0.000 0.361 106 E N 1.117 121.363 120.200 0.077 0.000 3.909 106 E HA -0.247 4.103 4.350 0.000 0.000 0.255 106 E C 1.054 177.666 176.600 0.021 0.000 0.691 106 E CA 1.362 57.799 56.400 0.062 0.000 1.031 106 E CB -2.050 27.701 29.700 0.085 0.000 1.563 106 E HN 1.278 nan 8.360 nan 0.000 0.416 107 G N 0.210 109.016 108.800 0.010 0.000 2.681 107 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 107 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 107 G C -2.667 171.962 174.900 -0.451 0.000 1.353 107 G CA -0.440 44.543 45.100 -0.196 0.000 0.872 107 G HN 0.080 nan 8.290 nan 0.000 0.557 108 P HA 0.419 nan 4.420 nan 0.000 0.267 108 P C -0.199 177.044 177.300 -0.095 0.000 1.209 108 P CA 0.563 63.399 63.100 -0.440 0.000 0.763 108 P CB 1.057 32.569 31.700 -0.313 0.000 0.816 109 T N 4.371 118.929 114.554 0.007 0.000 2.916 109 T HA 0.555 4.905 4.350 0.000 0.000 0.298 109 T C -0.571 174.192 174.700 0.105 0.000 1.031 109 T CA -0.358 61.773 62.100 0.052 0.000 0.993 109 T CB 0.824 69.749 68.868 0.095 0.000 1.045 109 T HN 0.107 nan 8.240 nan 0.000 0.454 110 I N 2.824 123.428 120.570 0.057 0.000 2.465 110 I HA 0.460 4.630 4.170 0.000 0.000 0.291 110 I C -1.259 174.885 176.117 0.045 0.000 1.014 110 I CA -0.918 60.471 61.300 0.148 0.000 1.093 110 I CB 1.666 39.825 38.000 0.265 0.000 1.267 110 I HN 0.676 nan 8.210 nan 0.000 0.431 111 Y N 5.059 125.461 120.300 0.170 0.000 2.361 111 Y HA 0.335 4.885 4.550 0.000 0.000 0.337 111 Y C -0.339 175.532 175.900 -0.049 0.000 0.965 111 Y CA -0.722 57.433 58.100 0.092 0.000 1.091 111 Y CB 2.061 40.549 38.460 0.046 0.000 1.182 111 Y HN 0.468 nan 8.280 nan 0.000 0.450 112 Y N 3.734 123.889 120.300 -0.242 0.000 2.313 112 Y HA 0.672 5.222 4.550 0.000 0.000 0.332 112 Y C -1.300 174.500 175.900 -0.167 0.000 1.071 112 Y CA -0.799 57.017 58.100 -0.473 0.000 1.169 112 Y CB 0.803 38.564 38.460 -1.164 0.000 1.192 112 Y HN 0.342 nan 8.280 nan 0.000 0.487 113 V N 7.090 126.539 119.914 -0.775 0.000 2.569 113 V HA 0.316 4.436 4.120 0.000 0.000 0.301 113 V C -1.141 174.554 176.094 -0.665 0.000 1.044 113 V CA -0.750 61.217 62.300 -0.556 0.000 0.874 113 V CB 1.721 33.403 31.823 -0.235 0.000 1.002 113 V HN 0.890 nan 8.190 nan 0.000 0.424 114 D N 2.247 122.338 120.400 -0.514 0.000 2.533 114 D HA 0.380 5.020 4.640 0.000 0.000 0.247 114 D C 0.984 177.210 176.300 -0.123 0.000 1.056 114 D CA -0.097 53.723 54.000 -0.299 0.000 1.054 114 D CB 1.524 42.210 40.800 -0.191 0.000 1.400 114 D HN 0.335 nan 8.370 nan 0.000 0.533 115 S N -0.990 114.669 115.700 -0.068 0.000 2.507 115 S HA -0.111 4.359 4.470 0.000 0.000 0.235 115 S C 0.773 175.374 174.600 0.001 0.000 0.988 115 S CA 0.498 58.674 58.200 -0.040 0.000 0.944 115 S CB -0.333 62.847 63.200 -0.035 0.000 0.762 115 S HN 0.450 nan 8.310 nan 0.000 0.526 116 D N 1.515 121.930 120.400 0.024 0.000 2.317 116 D HA 0.191 4.831 4.640 0.000 0.000 0.211 116 D C 1.602 177.969 176.300 0.111 0.000 0.966 116 D CA 1.077 55.115 54.000 0.062 0.000 0.876 116 D CB -0.175 40.670 40.800 0.074 0.000 0.927 116 D HN 0.607 nan 8.370 nan 0.000 0.519 117 G N -0.105 108.745 108.800 0.083 0.000 2.163 117 G HA2 -0.227 3.733 3.960 0.000 0.000 0.213 117 G HA3 -0.227 3.733 3.960 0.000 0.000 0.213 117 G C 0.441 175.357 174.900 0.027 0.000 0.991 117 G CA 0.123 45.290 45.100 0.112 0.000 0.653 117 G HN 0.261 nan 8.290 nan 0.000 0.518 118 T N 0.831 115.407 114.554 0.036 0.000 2.870 118 T HA 0.496 4.846 4.350 0.000 0.000 0.300 118 T C 0.358 175.074 174.700 0.026 0.000 0.989 118 T CA 0.397 62.536 62.100 0.066 0.000 1.139 118 T CB 1.317 70.291 68.868 0.176 0.000 0.920 118 T HN 0.556 nan 8.240 nan 0.000 0.537 119 R N 3.443 123.982 120.500 0.066 0.000 2.502 119 R HA 0.600 4.940 4.340 0.000 0.000 0.300 119 R C -1.705 174.714 176.300 0.199 0.000 0.984 119 R CA -0.598 55.555 56.100 0.088 0.000 0.882 119 R CB 0.619 30.936 30.300 0.028 0.000 1.180 119 R HN 0.562 nan 8.270 nan 0.000 0.444 120 L N 3.625 125.011 121.223 0.272 0.000 2.431 120 L HA 0.515 4.855 4.340 0.000 0.000 0.266 120 L C -0.677 176.355 176.870 0.270 0.000 0.978 120 L CA -0.947 54.061 54.840 0.281 0.000 0.822 120 L CB 2.357 44.589 42.059 0.289 0.000 1.310 120 L HN 0.532 nan 8.230 nan 0.000 0.409 121 K N 1.349 121.829 120.400 0.132 0.000 2.143 121 K HA 0.803 5.123 4.320 0.000 0.000 0.272 121 K C -0.333 176.330 176.600 0.105 0.000 1.001 121 K CA -0.248 55.916 56.287 -0.205 0.000 0.915 121 K CB 1.659 33.907 32.500 -0.420 0.000 1.047 121 K HN 0.798 nan 8.250 nan 0.000 0.458 122 G N 1.934 110.823 108.800 0.148 0.000 2.559 122 G HA2 0.107 4.067 3.960 0.000 0.000 0.291 122 G HA3 0.107 4.067 3.960 0.000 0.000 0.291 122 G C -0.811 174.017 174.900 -0.121 0.000 1.424 122 G CA -0.576 44.497 45.100 -0.046 0.000 0.786 122 G HN 0.588 nan 8.290 nan 0.000 0.485 123 D N -0.790 119.487 120.400 -0.206 0.000 2.240 123 D HA 0.147 4.787 4.640 0.000 0.000 0.206 123 D C 0.864 177.079 176.300 -0.141 0.000 0.963 123 D CA 1.136 55.095 54.000 -0.068 0.000 0.863 123 D CB 0.599 41.403 40.800 0.007 0.000 0.973 123 D HN 0.323 nan 8.370 nan 0.000 0.501 124 I N -0.199 120.116 120.570 -0.424 0.000 2.619 124 I HA 0.365 4.535 4.170 0.000 0.000 0.292 124 I C -1.235 174.560 176.117 -0.537 0.000 1.100 124 I CA -0.734 60.374 61.300 -0.320 0.000 1.043 124 I CB 2.223 40.046 38.000 -0.295 0.000 1.239 124 I HN -0.314 nan 8.210 nan 0.000 0.420 125 F N 3.893 123.910 119.950 0.113 0.000 2.596 125 F HA 0.490 5.017 4.527 0.000 0.000 0.311 125 F C -0.648 175.106 175.800 -0.078 0.000 1.116 125 F CA -0.611 57.441 58.000 0.087 0.000 0.957 125 F CB 2.035 41.105 39.000 0.117 0.000 1.250 125 F HN 0.322 nan 8.300 nan 0.000 0.444 126 C N 3.004 122.239 119.300 -0.108 0.000 2.396 126 C HA 0.855 5.315 4.460 0.000 0.000 0.321 126 C C -0.670 174.262 174.990 -0.098 0.000 1.233 126 C CA -0.922 57.877 59.018 -0.366 0.000 1.440 126 C CB 1.276 28.340 27.740 -1.127 0.000 2.110 126 C HN 0.553 nan 8.230 nan 0.000 0.473 127 V N 3.003 122.930 119.914 0.022 0.000 2.709 127 V HA 1.012 5.132 4.120 0.000 0.000 0.308 127 V C 0.302 176.449 176.094 0.088 0.000 1.062 127 V CA 0.457 62.821 62.300 0.108 0.000 0.901 127 V CB 1.463 33.401 31.823 0.191 0.000 1.003 127 V HN 1.415 nan 8.190 nan 0.000 0.425 128 G N 2.787 111.648 108.800 0.101 0.000 2.355 128 G HA2 0.131 4.091 3.960 0.000 0.000 0.619 128 G HA3 0.131 4.091 3.960 0.000 0.000 0.619 128 G C 0.511 175.480 174.900 0.114 0.000 1.337 128 G CA 0.092 45.251 45.100 0.098 0.000 0.993 128 G HN 1.321 nan 8.290 nan 0.000 0.599 129 S N -1.236 114.542 115.700 0.130 0.000 2.440 129 S HA 0.080 4.550 4.470 0.000 0.000 0.238 129 S C 2.097 176.834 174.600 0.228 0.000 1.010 129 S CA 2.144 60.447 58.200 0.172 0.000 0.972 129 S CB -0.052 63.275 63.200 0.213 0.000 0.774 129 S HN 2.094 nan 8.310 nan 0.000 0.501 130 G N 1.354 110.292 108.800 0.230 0.000 3.233 130 G HA2 0.175 4.135 3.960 0.000 0.000 0.234 130 G HA3 0.175 4.135 3.960 0.000 0.000 0.234 130 G C 1.273 176.320 174.900 0.245 0.000 1.137 130 G CA 0.171 45.485 45.100 0.357 0.000 0.763 130 G HN 0.722 nan 8.290 nan 0.000 0.549 131 Q N 0.991 120.858 119.800 0.111 0.000 2.096 131 Q HA -0.252 4.088 4.340 0.000 0.000 0.208 131 Q C 2.246 178.259 176.000 0.022 0.000 0.993 131 Q CA 2.331 58.136 55.803 0.004 0.000 0.862 131 Q CB -1.375 27.381 28.738 0.030 0.000 0.915 131 Q HN 0.360 nan 8.270 nan 0.000 0.416 132 T N -1.465 113.093 114.554 0.008 0.000 2.788 132 T HA -0.147 4.203 4.350 0.000 0.000 0.268 132 T C 1.500 176.129 174.700 -0.119 0.000 1.044 132 T CA 1.273 63.339 62.100 -0.056 0.000 1.139 132 T CB -0.541 68.141 68.868 -0.311 0.000 0.867 132 T HN 0.319 nan 8.240 nan 0.000 0.454 133 F N 2.398 122.403 119.950 0.092 0.000 2.146 133 F HA 0.277 4.804 4.527 0.000 0.000 0.298 133 F C 2.987 178.822 175.800 0.059 0.000 1.096 133 F CA 0.474 58.518 58.000 0.074 0.000 1.275 133 F CB -1.119 37.921 39.000 0.066 0.000 1.008 133 F HN 0.280 nan 8.300 nan 0.000 0.480 134 A N -0.887 122.044 122.820 0.185 0.000 1.898 134 A HA -0.187 4.133 4.320 0.000 0.000 0.216 134 A C 2.077 179.687 177.584 0.042 0.000 1.181 134 A CA 1.218 53.294 52.037 0.066 0.000 0.620 134 A CB -1.459 17.523 19.000 -0.030 0.000 0.819 134 A HN 0.452 nan 8.150 nan 0.000 0.442 135 Y N 0.117 120.432 120.300 0.025 0.000 2.207 135 Y HA -0.225 4.325 4.550 0.000 0.000 0.287 135 Y C 2.770 178.653 175.900 -0.027 0.000 1.156 135 Y CA 0.642 58.729 58.100 -0.022 0.000 1.182 135 Y CB -0.408 38.026 38.460 -0.044 0.000 0.979 135 Y HN 0.416 nan 8.280 nan 0.000 0.521 136 G N -0.635 108.260 108.800 0.159 0.000 2.459 136 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 136 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 136 G C 1.683 176.620 174.900 0.061 0.000 1.183 136 G CA 1.451 46.605 45.100 0.089 0.000 0.776 136 G HN 0.271 nan 8.290 nan 0.000 0.552 137 V N 0.380 120.331 119.914 0.061 0.000 2.379 137 V HA -0.043 4.077 4.120 0.000 0.000 0.245 137 V C 2.644 178.736 176.094 -0.003 0.000 1.044 137 V CA 1.411 63.722 62.300 0.019 0.000 1.036 137 V CB -0.251 31.579 31.823 0.011 0.000 0.664 137 V HN 0.318 nan 8.190 nan 0.000 0.453 138 L N 0.263 121.485 121.223 -0.002 0.000 2.056 138 L HA -0.135 4.205 4.340 0.000 0.000 0.207 138 L C 2.071 178.918 176.870 -0.038 0.000 1.078 138 L CA 2.004 56.810 54.840 -0.057 0.000 0.749 138 L CB -0.860 41.155 42.059 -0.074 0.000 0.901 138 L HN 0.288 nan 8.230 nan 0.000 0.433 139 D N -0.887 119.522 120.400 0.015 0.000 2.178 139 D HA -0.100 4.540 4.640 0.000 0.000 0.202 139 D C 2.028 178.338 176.300 0.017 0.000 0.974 139 D CA 1.448 55.452 54.000 0.007 0.000 0.841 139 D CB 0.009 40.810 40.800 0.002 0.000 0.953 139 D HN 0.538 nan 8.370 nan 0.000 0.478 140 S N -0.680 115.025 115.700 0.009 0.000 2.634 140 S HA 0.110 4.580 4.470 0.000 0.000 0.221 140 S C 0.707 175.306 174.600 -0.001 0.000 0.952 140 S CA -0.269 57.934 58.200 0.004 0.000 0.930 140 S CB -0.039 63.160 63.200 -0.003 0.000 0.780 140 S HN 0.061 nan 8.310 nan 0.000 0.498 141 N N -0.306 118.394 118.700 -0.001 0.000 2.142 141 N HA 0.234 4.974 4.740 0.000 0.000 0.233 141 N C -1.055 174.432 175.510 -0.038 0.000 1.335 141 N CA -0.437 52.600 53.050 -0.022 0.000 0.837 141 N CB 0.550 39.019 38.487 -0.031 0.000 1.238 141 N HN 0.490 nan 8.380 nan 0.000 0.501 142 Y N 1.504 121.722 120.300 -0.136 0.000 2.308 142 Y HA 0.580 5.130 4.550 0.000 0.000 0.329 142 Y C -0.696 175.166 175.900 -0.064 0.000 1.111 142 Y CA -0.077 57.919 58.100 -0.173 0.000 1.179 142 Y CB 0.643 38.967 38.460 -0.226 0.000 1.201 142 Y HN -0.245 nan 8.280 nan 0.000 0.483 143 K N 5.446 125.278 120.400 -0.945 0.000 2.523 143 K HA 0.068 4.388 4.320 0.000 0.000 0.257 143 K C -0.439 175.732 176.600 -0.716 0.000 0.932 143 K CA -0.685 55.248 56.287 -0.591 0.000 0.812 143 K CB 0.711 33.071 32.500 -0.234 0.000 1.326 143 K HN 0.833 nan 8.250 nan 0.000 0.433 144 W N 3.372 124.420 121.300 -0.421 0.000 2.465 144 W HA -0.045 4.615 4.660 0.000 0.000 0.268 144 W C -0.748 175.767 176.519 -0.007 0.000 1.242 144 W CA 1.239 58.509 57.345 -0.125 0.000 1.248 144 W CB 0.562 30.036 29.460 0.024 0.000 1.118 144 W HN 0.510 nan 8.180 nan 0.000 0.587 145 D N 2.169 122.568 120.400 -0.003 0.000 3.139 145 D HA 0.125 4.765 4.640 0.000 0.000 0.268 145 D C -0.553 175.741 176.300 -0.010 0.000 1.322 145 D CA 0.060 54.061 54.000 0.002 0.000 0.940 145 D CB 0.219 41.065 40.800 0.077 0.000 1.050 145 D HN -0.071 nan 8.370 nan 0.000 0.503 146 L N 1.002 122.243 121.223 0.031 0.000 2.334 146 L HA 0.203 4.543 4.340 0.000 0.000 0.275 146 L C 0.799 177.775 176.870 0.176 0.000 1.036 146 L CA -0.708 54.164 54.840 0.055 0.000 0.807 146 L CB 1.585 43.621 42.059 -0.037 0.000 1.231 146 L HN -0.016 nan 8.230 nan 0.000 0.438 147 S N 1.045 116.797 115.700 0.088 0.000 2.564 147 S HA 0.205 4.675 4.470 0.000 0.000 0.278 147 S C 1.434 176.115 174.600 0.134 0.000 1.333 147 S CA -0.836 57.425 58.200 0.101 0.000 1.048 147 S CB 0.941 64.160 63.200 0.033 0.000 0.900 147 S HN 0.360 nan 8.310 nan 0.000 0.505 148 V N 2.083 122.109 119.914 0.188 0.000 2.357 148 V HA -0.281 3.839 4.120 0.000 0.000 0.257 148 V C 2.707 178.740 176.094 -0.103 0.000 1.082 148 V CA 2.549 64.897 62.300 0.080 0.000 1.078 148 V CB -1.077 30.782 31.823 0.060 0.000 0.663 148 V HN 1.062 nan 8.190 nan 0.000 0.455 149 E N -0.354 119.817 120.200 -0.049 0.000 2.047 149 E HA -0.247 4.103 4.350 0.000 0.000 0.191 149 E C 1.866 178.429 176.600 -0.061 0.000 0.987 149 E CA 1.517 57.875 56.400 -0.070 0.000 0.799 149 E CB -0.070 29.607 29.700 -0.038 0.000 0.752 149 E HN 0.615 nan 8.360 nan 0.000 0.449 150 D N -0.062 120.311 120.400 -0.044 0.000 2.183 150 D HA -0.059 4.581 4.640 0.000 0.000 0.203 150 D C 1.645 177.930 176.300 -0.024 0.000 0.969 150 D CA 1.063 55.048 54.000 -0.024 0.000 0.842 150 D CB -0.132 40.647 40.800 -0.035 0.000 0.957 150 D HN 0.264 nan 8.370 nan 0.000 0.484 151 A N 0.492 123.232 122.820 -0.134 0.000 1.855 151 A HA -0.090 4.230 4.320 0.000 0.000 0.215 151 A C 2.294 179.806 177.584 -0.119 0.000 1.191 151 A CA 0.766 52.672 52.037 -0.219 0.000 0.613 151 A CB -0.827 17.633 19.000 -0.900 0.000 0.829 151 A HN 0.200 nan 8.150 nan 0.000 0.442 152 L N -2.002 119.085 121.223 -0.226 0.000 2.081 152 L HA -0.247 4.093 4.340 0.000 0.000 0.212 152 L C 2.599 179.409 176.870 -0.100 0.000 1.080 152 L CA 2.021 56.734 54.840 -0.212 0.000 0.754 152 L CB -0.571 41.294 42.059 -0.323 0.000 0.893 152 L HN 0.646 nan 8.230 nan 0.000 0.433 153 Y N 0.032 120.245 120.300 -0.145 0.000 2.184 153 Y HA -0.276 4.274 4.550 0.000 0.000 0.290 153 Y C 2.407 178.267 175.900 -0.067 0.000 1.129 153 Y CA 1.391 59.423 58.100 -0.115 0.000 1.144 153 Y CB -0.051 38.345 38.460 -0.106 0.000 0.995 153 Y HN 0.018 nan 8.280 nan 0.000 0.513 154 L N 0.577 121.812 121.223 0.021 0.000 2.013 154 L HA -0.121 4.219 4.340 0.000 0.000 0.212 154 L C 2.405 179.251 176.870 -0.040 0.000 1.073 154 L CA 2.392 57.212 54.840 -0.033 0.000 0.753 154 L CB -1.416 40.632 42.059 -0.019 0.000 0.890 154 L HN 0.352 nan 8.230 nan 0.000 0.432 155 G N -0.954 107.902 108.800 0.093 0.000 2.459 155 G HA2 -0.339 3.621 3.960 0.000 0.000 0.217 155 G HA3 -0.339 3.621 3.960 0.000 0.000 0.217 155 G C 1.726 176.608 174.900 -0.031 0.000 1.183 155 G CA 0.874 46.054 45.100 0.132 0.000 0.776 155 G HN 0.439 nan 8.290 nan 0.000 0.552 156 K N 0.152 120.465 120.400 -0.146 0.000 2.063 156 K HA -0.151 4.169 4.320 0.000 0.000 0.208 156 K C 2.606 179.057 176.600 -0.247 0.000 1.048 156 K CA 1.383 57.543 56.287 -0.211 0.000 0.928 156 K CB -0.110 32.187 32.500 -0.338 0.000 0.713 156 K HN 0.147 nan 8.250 nan 0.000 0.442 157 R N 0.743 121.002 120.500 -0.401 0.000 2.096 157 R HA -0.001 4.339 4.340 0.000 0.000 0.235 157 R C 2.074 178.301 176.300 -0.122 0.000 1.127 157 R CA 1.894 57.786 56.100 -0.346 0.000 0.968 157 R CB -0.581 29.419 30.300 -0.500 0.000 0.861 157 R HN 0.107 nan 8.270 nan 0.000 0.440 158 S N 0.321 115.973 115.700 -0.081 0.000 2.355 158 S HA -0.050 4.420 4.470 0.000 0.000 0.222 158 S C 1.740 176.360 174.600 0.033 0.000 1.031 158 S CA 1.164 59.361 58.200 -0.005 0.000 0.993 158 S CB -0.198 63.006 63.200 0.006 0.000 0.859 158 S HN 0.198 nan 8.310 nan 0.000 0.453 159 I N 1.345 121.926 120.570 0.019 0.000 2.286 159 I HA -0.091 4.079 4.170 0.000 0.000 0.248 159 I C 2.219 178.365 176.117 0.048 0.000 1.115 159 I CA 0.879 62.203 61.300 0.039 0.000 1.392 159 I CB -1.291 36.730 38.000 0.035 0.000 1.065 159 I HN 0.264 nan 8.210 nan 0.000 0.418 160 L N 1.510 122.754 121.223 0.035 0.000 2.017 160 L HA -0.131 4.209 4.340 0.000 0.000 0.208 160 L C 2.625 179.595 176.870 0.166 0.000 1.073 160 L CA 2.194 57.078 54.840 0.073 0.000 0.745 160 L CB -0.896 41.200 42.059 0.061 0.000 0.894 160 L HN 0.191 nan 8.230 nan 0.000 0.432 161 A N -0.441 122.498 122.820 0.199 0.000 1.892 161 A HA -0.210 4.110 4.320 0.000 0.000 0.218 161 A C 2.446 180.133 177.584 0.171 0.000 1.188 161 A CA 2.278 54.476 52.037 0.269 0.000 0.631 161 A CB -1.282 17.827 19.000 0.182 0.000 0.822 161 A HN 0.599 nan 8.150 nan 0.000 0.447 162 A N -0.478 122.418 122.820 0.126 0.000 1.930 162 A HA 0.234 4.554 4.320 0.000 0.000 0.217 162 A C 2.480 180.029 177.584 -0.060 0.000 1.175 162 A CA 1.882 53.957 52.037 0.063 0.000 0.627 162 A CB -0.948 18.150 19.000 0.163 0.000 0.815 162 A HN 1.109 nan 8.150 nan 0.000 0.443 163 A N -0.980 121.839 122.820 -0.003 0.000 1.972 163 A HA -0.169 4.151 4.320 0.000 0.000 0.219 163 A C 2.014 179.541 177.584 -0.095 0.000 1.169 163 A CA 2.129 54.141 52.037 -0.043 0.000 0.635 163 A CB -0.750 18.239 19.000 -0.018 0.000 0.810 163 A HN 0.745 nan 8.150 nan 0.000 0.446 164 H N -0.617 118.342 119.070 -0.184 0.000 2.333 164 H HA 0.063 4.619 4.556 0.000 0.000 0.302 164 H C 2.160 177.305 175.328 -0.304 0.000 1.075 164 H CA 1.720 57.614 56.048 -0.258 0.000 1.348 164 H CB 0.042 29.712 29.762 -0.152 0.000 1.393 164 H HN 0.226 nan 8.280 nan 0.000 0.509 165 R N 0.272 120.478 120.500 -0.490 0.000 2.140 165 R HA 0.040 4.380 4.340 0.000 0.000 0.213 165 R C -0.048 175.772 176.300 -0.799 0.000 1.059 165 R CA 0.485 56.111 56.100 -0.790 0.000 1.000 165 R CB -0.371 29.264 30.300 -1.108 0.000 0.910 165 R HN 0.358 nan 8.270 nan 0.000 0.455 166 D N 0.297 120.285 120.400 -0.687 0.000 2.295 166 D HA 0.216 4.856 4.640 0.000 0.000 0.248 166 D C 0.740 176.876 176.300 -0.273 0.000 1.154 166 D CA -0.073 53.731 54.000 -0.327 0.000 0.857 166 D CB 1.598 42.363 40.800 -0.059 0.000 1.117 166 D HN 0.055 nan 8.370 nan 0.000 0.468 167 A N 3.795 126.403 122.820 -0.353 0.000 2.019 167 A HA -0.182 4.138 4.320 0.000 0.000 0.219 167 A C 1.058 178.353 177.584 -0.482 0.000 1.164 167 A CA 1.077 52.824 52.037 -0.483 0.000 0.644 167 A CB -0.553 18.044 19.000 -0.672 0.000 0.805 167 A HN 0.679 nan 8.150 nan 0.000 0.449 168 Y N 0.098 120.381 120.300 -0.028 0.000 2.470 168 Y HA 0.350 4.900 4.550 0.000 0.000 0.284 168 Y C 0.649 176.540 175.900 -0.014 0.000 1.188 168 Y CA -0.463 57.629 58.100 -0.013 0.000 1.269 168 Y CB -0.148 38.322 38.460 0.017 0.000 1.094 168 Y HN 0.081 nan 8.280 nan 0.000 0.518 169 S N -0.756 114.969 115.700 0.042 0.000 2.542 169 S HA 0.849 5.319 4.470 0.000 0.000 0.293 169 S C 0.263 174.846 174.600 -0.028 0.000 1.089 169 S CA -0.212 58.005 58.200 0.028 0.000 0.961 169 S CB 2.058 65.281 63.200 0.038 0.000 1.062 169 S HN 0.499 nan 8.310 nan 0.000 0.483 170 G N 0.168 108.960 108.800 -0.014 0.000 2.368 170 G HA2 0.510 4.470 3.960 0.000 0.000 0.269 170 G HA3 0.510 4.470 3.960 0.000 0.000 0.269 170 G C 0.204 175.091 174.900 -0.022 0.000 1.291 170 G CA 0.304 45.382 45.100 -0.037 0.000 0.903 170 G HN 1.727 nan 8.290 nan 0.000 0.483 171 G N -0.817 107.962 108.800 -0.036 0.000 3.675 171 G HA2 0.305 4.265 3.960 0.000 0.000 0.275 171 G HA3 0.305 4.265 3.960 0.000 0.000 0.275 171 G C 0.756 175.654 174.900 -0.002 0.000 1.648 171 G CA 1.679 46.765 45.100 -0.023 0.000 1.093 171 G HN 2.760 nan 8.290 nan 0.000 0.617 172 S N -1.323 114.389 115.700 0.020 0.000 2.638 172 S HA 0.767 5.237 4.470 0.000 0.000 0.274 172 S C -0.962 173.679 174.600 0.069 0.000 1.157 172 S CA -0.068 58.158 58.200 0.044 0.000 0.826 172 S CB 2.364 65.587 63.200 0.038 0.000 1.139 172 S HN 1.493 nan 8.310 nan 0.000 0.474 173 V N 1.476 121.454 119.914 0.107 0.000 2.435 173 V HA 0.506 4.626 4.120 0.000 0.000 0.290 173 V C -0.521 175.681 176.094 0.181 0.000 1.030 173 V CA -0.708 61.671 62.300 0.132 0.000 0.881 173 V CB 1.129 33.020 31.823 0.114 0.000 0.983 173 V HN 0.938 nan 8.190 nan 0.000 0.445 174 N N 3.937 122.748 118.700 0.185 0.000 2.407 174 N HA 0.633 5.373 4.740 0.000 0.000 0.277 174 N C -1.178 174.488 175.510 0.260 0.000 0.995 174 N CA -0.532 52.664 53.050 0.242 0.000 0.903 174 N CB 1.757 40.436 38.487 0.320 0.000 1.218 174 N HN 0.545 nan 8.380 nan 0.000 0.487 175 L N 2.747 124.055 121.223 0.142 0.000 2.331 175 L HA 0.573 4.913 4.340 0.000 0.000 0.275 175 L C -1.241 175.686 176.870 0.094 0.000 1.022 175 L CA -0.715 54.211 54.840 0.143 0.000 0.812 175 L CB 0.939 43.048 42.059 0.083 0.000 1.257 175 L HN 0.528 nan 8.230 nan 0.000 0.435 176 Y N 0.350 120.782 120.300 0.221 0.000 2.513 176 Y HA 0.350 4.900 4.550 0.000 0.000 0.340 176 Y C -0.630 175.477 175.900 0.346 0.000 1.055 176 Y CA -0.731 57.557 58.100 0.313 0.000 1.020 176 Y CB 1.770 40.349 38.460 0.199 0.000 1.301 176 Y HN 0.460 nan 8.280 nan 0.000 0.453 177 H N 1.958 121.329 119.070 0.503 0.000 2.529 177 H HA 0.758 5.314 4.556 0.000 0.000 0.348 177 H C -1.772 173.796 175.328 0.399 0.000 1.079 177 H CA -0.918 55.359 56.048 0.381 0.000 1.198 177 H CB 1.483 31.488 29.762 0.405 0.000 1.521 177 H HN 0.502 nan 8.280 nan 0.000 0.514 178 V N 5.205 125.334 119.914 0.359 0.000 2.384 178 V HA 0.269 4.390 4.120 0.000 0.000 0.287 178 V C 0.161 176.332 176.094 0.130 0.000 1.020 178 V CA -0.404 62.048 62.300 0.253 0.000 0.850 178 V CB 1.395 33.420 31.823 0.337 0.000 0.987 178 V HN 0.929 nan 8.190 nan 0.000 0.436 179 T N -0.089 114.485 114.554 0.034 0.000 2.901 179 T HA 0.434 4.784 4.350 0.000 0.000 0.293 179 T C 0.781 175.278 174.700 -0.339 0.000 1.084 179 T CA -0.457 61.594 62.100 -0.082 0.000 1.008 179 T CB 2.056 70.792 68.868 -0.219 0.000 1.170 179 T HN 0.575 nan 8.240 nan 0.000 0.509 180 E N 0.412 119.947 120.200 -1.110 0.000 2.171 180 E HA -0.173 4.177 4.350 0.000 0.000 0.197 180 E C 0.209 176.661 176.600 -0.247 0.000 0.997 180 E CA 1.468 57.238 56.400 -1.051 0.000 0.810 180 E CB -0.025 29.076 29.700 -0.999 0.000 0.738 180 E HN 0.646 nan 8.360 nan 0.000 0.467 184 W N -0.288 120.999 121.300 -0.021 0.000 2.359 184 W HA 0.776 5.436 4.660 0.000 0.000 0.344 184 W C -1.004 175.571 176.519 0.093 0.000 1.170 184 W CA -1.114 56.289 57.345 0.095 0.000 1.296 184 W CB 0.677 30.247 29.460 0.184 0.000 1.197 184 W HN 0.241 nan 8.180 nan 0.000 0.618 185 I N 3.004 123.902 120.570 0.546 0.000 2.439 185 I HA 0.105 4.275 4.170 0.000 0.000 0.285 185 I C -0.755 175.584 176.117 0.370 0.000 1.021 185 I CA -1.380 60.115 61.300 0.324 0.000 1.091 185 I CB 0.770 38.837 38.000 0.113 0.000 1.242 185 I HN 0.424 nan 8.210 nan 0.000 0.439 186 Y N 6.082 126.477 120.300 0.159 0.000 2.511 186 Y HA 0.119 4.669 4.550 0.000 0.000 0.332 186 Y C 0.746 176.465 175.900 -0.303 0.000 1.177 186 Y CA 0.546 58.498 58.100 -0.247 0.000 1.422 186 Y CB 0.399 38.744 38.460 -0.191 0.000 1.271 186 Y HN 0.417 nan 8.280 nan 0.000 0.550 187 H N 4.461 123.221 119.070 -0.517 0.000 2.510 187 H HA 0.303 4.859 4.556 0.000 0.000 0.266 187 H C 0.755 175.771 175.328 -0.521 0.000 1.146 187 H CA 0.450 56.285 56.048 -0.355 0.000 0.993 187 H CB 0.031 29.733 29.762 -0.100 0.000 1.727 187 H HN 0.950 nan 8.280 nan 0.000 0.590 188 G N 1.540 109.564 108.800 -1.293 0.000 2.795 188 G HA2 -0.248 3.712 3.960 0.000 0.000 0.664 188 G HA3 -0.248 3.712 3.960 0.000 0.000 0.664 188 G C -0.568 173.860 174.900 -0.786 0.000 1.381 188 G CA -0.576 43.886 45.100 -1.064 0.000 0.853 188 G HN 0.424 nan 8.290 nan 0.000 0.545 189 N N 0.503 118.850 118.700 -0.590 0.000 2.408 189 N HA 0.401 5.141 4.740 0.000 0.000 0.280 189 N C -0.880 174.285 175.510 -0.575 0.000 1.002 189 N CA -0.474 52.382 53.050 -0.323 0.000 0.907 189 N CB 0.555 39.009 38.487 -0.056 0.000 1.161 189 N HN 0.589 nan 8.380 nan 0.000 0.488 190 H N 1.943 121.007 119.070 -0.010 0.000 2.792 190 H HA 0.100 4.656 4.556 0.000 0.000 0.298 190 H C -0.863 174.468 175.328 0.006 0.000 1.042 190 H CA -0.609 55.436 56.048 -0.005 0.000 1.300 190 H CB 0.917 30.669 29.762 -0.016 0.000 1.431 190 H HN 0.636 nan 8.280 nan 0.000 0.496 191 D N 2.479 122.921 120.400 0.070 0.000 2.487 191 D HA -0.049 4.591 4.640 0.000 0.000 0.243 191 D C 1.156 177.492 176.300 0.060 0.000 1.154 191 D CA -0.099 53.932 54.000 0.052 0.000 0.876 191 D CB 1.221 42.044 40.800 0.038 0.000 1.161 191 D HN 0.177 nan 8.370 nan 0.000 0.478 192 V N 4.252 124.184 119.914 0.030 0.000 2.594 192 V HA -0.135 3.985 4.120 0.000 0.000 0.253 192 V C 2.385 178.472 176.094 -0.011 0.000 1.069 192 V CA 2.014 64.316 62.300 0.003 0.000 1.082 192 V CB -0.831 30.970 31.823 -0.037 0.000 0.680 192 V HN 0.855 nan 8.190 nan 0.000 0.469 193 G N 0.028 108.831 108.800 0.005 0.000 2.476 193 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 193 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 193 G C 1.480 176.466 174.900 0.143 0.000 1.164 193 G CA 1.250 46.375 45.100 0.042 0.000 0.768 193 G HN 0.589 nan 8.290 nan 0.000 0.560 194 E N -0.707 119.577 120.200 0.140 0.000 2.201 194 E HA 0.165 4.515 4.350 0.000 0.000 0.193 194 E C 2.209 178.907 176.600 0.163 0.000 0.957 194 E CA -0.196 56.322 56.400 0.198 0.000 0.858 194 E CB -0.124 29.662 29.700 0.144 0.000 0.816 194 E HN 0.262 nan 8.360 nan 0.000 0.475 195 L N 0.604 121.888 121.223 0.103 0.000 2.042 195 L HA -0.145 4.195 4.340 0.000 0.000 0.210 195 L C 1.953 178.828 176.870 0.008 0.000 1.076 195 L CA 1.583 56.462 54.840 0.065 0.000 0.749 195 L CB -0.453 41.638 42.059 0.052 0.000 0.893 195 L HN 0.129 nan 8.230 nan 0.000 0.432 196 F N -0.916 118.902 119.950 -0.220 0.000 2.069 196 F HA -0.269 4.258 4.527 0.000 0.000 0.298 196 F C 1.939 177.527 175.800 -0.353 0.000 1.113 196 F CA 2.077 59.804 58.000 -0.455 0.000 1.214 196 F CB -0.643 37.864 39.000 -0.821 0.000 0.978 196 F HN 0.133 nan 8.300 nan 0.000 0.474 197 W N 0.887 122.233 121.300 0.077 0.000 2.355 197 W HA -0.175 4.486 4.660 0.000 0.000 0.309 197 W C 2.679 179.163 176.519 -0.058 0.000 1.206 197 W CA 1.370 58.721 57.345 0.009 0.000 1.284 197 W CB -0.616 28.896 29.460 0.086 0.000 1.145 197 W HN -0.057 nan 8.180 nan 0.000 0.502 198 K N 0.646 121.164 120.400 0.197 0.000 2.020 198 K HA -0.239 4.081 4.320 0.000 0.000 0.212 198 K C 1.712 178.344 176.600 0.053 0.000 1.050 198 K CA 2.272 58.627 56.287 0.113 0.000 0.929 198 K CB -0.602 31.958 32.500 0.099 0.000 0.714 198 K HN 0.022 nan 8.250 nan 0.000 0.443 199 V N 1.880 121.794 119.914 0.001 0.000 2.407 199 V HA -0.232 3.888 4.120 0.000 0.000 0.248 199 V C 2.524 178.603 176.094 -0.026 0.000 1.055 199 V CA 1.959 64.263 62.300 0.006 0.000 1.049 199 V CB -0.530 31.292 31.823 -0.001 0.000 0.662 199 V HN 0.429 nan 8.190 nan 0.000 0.455 200 K N 0.115 120.442 120.400 -0.123 0.000 2.002 200 K HA -0.257 4.063 4.320 0.000 0.000 0.209 200 K C 2.277 178.888 176.600 0.018 0.000 1.048 200 K CA 2.108 58.350 56.287 -0.075 0.000 0.930 200 K CB -0.121 32.292 32.500 -0.146 0.000 0.714 200 K HN 0.589 nan 8.250 nan 0.000 0.438 201 E N 0.578 120.811 120.200 0.054 0.000 2.017 201 E HA -0.204 4.146 4.350 0.000 0.000 0.193 201 E C 1.772 178.387 176.600 0.025 0.000 0.997 201 E CA 1.437 57.869 56.400 0.054 0.000 0.804 201 E CB 0.070 29.811 29.700 0.068 0.000 0.757 201 E HN 0.342 nan 8.360 nan 0.000 0.448 202 E N -0.095 120.118 120.200 0.021 0.000 2.204 202 E HA -0.196 4.154 4.350 0.000 0.000 0.195 202 E C 1.871 178.462 176.600 -0.015 0.000 0.990 202 E CA 1.038 57.439 56.400 0.001 0.000 0.821 202 E CB 0.075 29.777 29.700 0.003 0.000 0.750 202 E HN 0.308 nan 8.360 nan 0.000 0.477 203 E N -1.134 119.062 120.200 -0.007 0.000 2.340 203 E HA 0.017 4.367 4.350 0.000 0.000 0.198 203 E C 1.054 177.633 176.600 -0.034 0.000 0.961 203 E CA 0.612 56.999 56.400 -0.023 0.000 0.905 203 E CB 0.541 30.239 29.700 -0.004 0.000 0.884 203 E HN 0.243 nan 8.360 nan 0.000 0.491 204 G N 1.388 110.175 108.800 -0.021 0.000 2.159 204 G HA2 -0.329 3.631 3.960 0.000 0.000 0.256 204 G HA3 -0.329 3.631 3.960 0.000 0.000 0.256 204 G C 0.408 175.286 174.900 -0.037 0.000 0.977 204 G CA 0.657 45.748 45.100 -0.016 0.000 0.652 204 G HN 0.491 nan 8.290 nan 0.000 0.531 205 S N -1.053 114.595 115.700 -0.087 0.000 2.646 205 S HA 0.678 5.148 4.470 0.000 0.000 0.273 205 S C 0.736 175.268 174.600 -0.114 0.000 1.168 205 S CA 0.318 58.403 58.200 -0.193 0.000 1.013 205 S CB 0.503 63.464 63.200 -0.398 0.000 1.098 205 S HN 1.241 nan 8.310 nan 0.000 0.544 206 F N -0.237 119.655 119.950 -0.097 0.000 3.090 206 F HA -0.181 4.346 4.527 0.000 0.000 0.282 206 F C 1.181 176.979 175.800 -0.004 0.000 0.923 206 F CA 0.558 58.509 58.000 -0.082 0.000 0.977 206 F CB -2.657 36.165 39.000 -0.298 0.000 0.954 206 F HN 0.787 nan 8.300 nan 0.000 0.695 207 N N 0.748 119.516 118.700 0.114 0.000 2.348 207 N HA -0.201 4.539 4.740 0.000 0.000 0.185 207 N C 1.613 177.204 175.510 0.136 0.000 1.019 207 N CA 1.632 54.745 53.050 0.105 0.000 0.880 207 N CB -0.167 38.352 38.487 0.053 0.000 0.965 207 N HN 0.511 nan 8.380 nan 0.000 0.437 208 N N -0.766 118.032 118.700 0.164 0.000 2.331 208 N HA -0.046 4.694 4.740 0.000 0.000 0.180 208 N C -0.498 175.121 175.510 0.181 0.000 1.019 208 N CA 0.293 53.438 53.050 0.158 0.000 0.881 208 N CB 0.181 38.764 38.487 0.160 0.000 0.972 208 N HN -0.049 nan 8.380 nan 0.000 0.435 209 V N 1.740 121.798 119.914 0.239 0.000 2.732 209 V HA 0.146 4.266 4.120 0.000 0.000 0.297 209 V C 0.507 176.749 176.094 0.246 0.000 1.060 209 V CA -0.511 61.933 62.300 0.239 0.000 1.038 209 V CB 1.365 33.353 31.823 0.276 0.000 1.003 209 V HN 0.113 nan 8.190 nan 0.000 0.481 210 I N 3.232 123.939 120.570 0.227 0.000 2.353 210 I HA 0.618 4.788 4.170 0.000 0.000 0.293 210 I C 0.635 176.915 176.117 0.272 0.000 0.992 210 I CA 0.462 61.883 61.300 0.201 0.000 1.268 210 I CB 1.130 39.205 38.000 0.125 0.000 1.387 210 I HN 0.795 nan 8.210 nan 0.000 0.478 211 G N 0.000 108.935 108.800 0.226 0.000 5.446 211 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 211 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 211 G CA 0.000 45.155 45.100 0.092 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925