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 2cdn_1_A DATA FIRST_RESID -4 DATA SEQUENCE PRGSHMRVLL LGPPGAGKGT QAVKLAEKLG IPQISTGELF RRNIEEGTKL DATA SEQUENCE GVEAKRYLDA GDLVPSDLTN ELVDDRLNNP DAANGFILDG YPRSVEQAKA DATA SEQUENCE LHEMLERRGT DIDAVLEFRV SEEVLLERLK GRGRADDTDD VILNRMKVYR DATA SEQUENCE DETAPLLEYY RDQLKTVDAV GTMDEVFARA LRALGK 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 -4 P HA 0.000 nan 4.420 nan 0.000 0.216 -4 P C 0.000 177.278 177.300 -0.037 0.000 1.155 -4 P CA 0.000 63.081 63.100 -0.031 0.000 0.800 -4 P CB 0.000 31.682 31.700 -0.030 0.000 0.726 -3 R N 0.284 120.757 120.500 -0.044 0.000 2.476 -3 R HA 0.714 5.744 4.340 1.151 0.000 0.276 -3 R C 1.456 177.709 176.300 -0.077 0.000 0.941 -3 R CA 1.713 57.783 56.100 -0.050 0.000 1.088 -3 R CB 0.171 30.447 30.300 -0.039 0.000 1.216 -3 R HN 2.693 nan 8.270 nan 0.000 0.533 -2 G N -1.145 107.599 108.800 -0.094 0.000 2.619 -2 G HA2 0.030 4.680 3.960 1.151 0.000 0.686 -2 G HA3 0.030 4.680 3.960 1.151 0.000 0.686 -2 G C 0.470 175.290 174.900 -0.133 0.000 1.256 -2 G CA 0.480 45.485 45.100 -0.159 0.000 0.826 -2 G HN 1.322 nan 8.290 nan 0.000 0.619 -1 S N -1.467 114.131 115.700 -0.169 0.000 2.539 -1 S HA 0.224 5.384 4.470 1.151 0.000 0.221 -1 S C 0.584 175.227 174.600 0.071 0.000 0.987 -1 S CA 0.367 58.546 58.200 -0.036 0.000 0.929 -1 S CB -0.012 63.192 63.200 0.006 0.000 0.832 -1 S HN 0.800 nan 8.310 nan 0.000 0.492 0 H N 3.112 122.160 119.070 -0.036 0.000 2.970 0 H HA 0.343 5.597 4.556 1.163 0.000 0.226 0 H C 0.426 175.701 175.328 -0.088 0.000 1.909 0 H CA -0.417 55.600 56.048 -0.052 0.000 1.388 0 H CB -0.376 29.362 29.762 -0.040 0.000 1.773 0 H HN 0.583 nan 8.280 nan 0.000 0.559 1 M N -0.009 119.592 119.600 0.001 0.000 2.705 1 M HA 0.554 5.724 4.480 1.151 0.000 0.311 1 M C -0.661 175.491 176.300 -0.245 0.000 1.214 1 M CA -1.058 54.187 55.300 -0.092 0.000 0.920 1 M CB 2.481 35.045 32.600 -0.059 0.000 1.687 1 M HN 0.106 nan 8.290 nan 0.000 0.481 2 R N 1.186 121.494 120.500 -0.320 0.000 2.337 2 R HA 0.679 5.709 4.340 1.151 0.000 0.319 2 R C -1.583 174.559 176.300 -0.264 0.000 0.954 2 R CA -0.591 55.150 56.100 -0.600 0.000 0.840 2 R CB 2.084 31.887 30.300 -0.829 0.000 1.164 2 R HN 0.588 nan 8.270 nan 0.000 0.472 3 V N 5.288 125.118 119.914 -0.139 0.000 2.495 3 V HA 0.419 5.229 4.120 1.151 0.000 0.298 3 V C -0.137 175.982 176.094 0.040 0.000 1.031 3 V CA -0.855 61.427 62.300 -0.030 0.000 0.871 3 V CB 1.941 33.761 31.823 -0.005 0.000 0.988 3 V HN 0.583 nan 8.190 nan 0.000 0.432 4 L N 5.531 126.737 121.223 -0.028 0.000 2.289 4 L HA 0.582 5.612 4.340 1.151 0.000 0.285 4 L C -0.632 176.184 176.870 -0.089 0.000 1.049 4 L CA -0.480 54.330 54.840 -0.050 0.000 0.804 4 L CB 1.306 43.261 42.059 -0.174 0.000 1.195 4 L HN 0.402 nan 8.230 nan 0.000 0.428 5 L N 5.068 126.224 121.223 -0.112 0.000 2.287 5 L HA 0.558 5.588 4.340 1.151 0.000 0.287 5 L C -0.477 176.279 176.870 -0.189 0.000 1.022 5 L CA -0.342 54.344 54.840 -0.256 0.000 0.814 5 L CB 1.356 43.153 42.059 -0.437 0.000 1.217 5 L HN 0.455 nan 8.230 nan 0.000 0.420 6 L N 2.828 123.969 121.223 -0.137 0.000 2.342 6 L HA 0.978 6.009 4.340 1.151 0.000 0.271 6 L C 0.221 177.117 176.870 0.044 0.000 1.008 6 L CA -0.630 54.217 54.840 0.011 0.000 0.818 6 L CB 2.095 44.211 42.059 0.095 0.000 1.296 6 L HN 0.772 nan 8.230 nan 0.000 0.427 7 G N 1.816 110.694 108.800 0.131 0.000 2.358 7 G HA2 0.242 4.892 3.960 1.151 0.000 0.303 7 G HA3 0.242 4.892 3.960 1.151 0.000 0.303 7 G C -3.322 171.346 174.900 -0.385 0.000 1.537 7 G CA -0.727 44.361 45.100 -0.020 0.000 0.928 7 G HN 0.275 nan 8.290 nan 0.000 0.656 8 P HA 0.299 nan 4.420 nan 0.000 0.272 8 P C -2.565 174.536 177.300 -0.331 0.000 1.240 8 P CA -1.168 61.352 63.100 -0.968 0.000 0.791 8 P CB 0.064 31.289 31.700 -0.791 0.000 0.978 9 P HA -0.053 nan 4.420 nan 0.000 0.262 9 P C 0.975 178.243 177.300 -0.055 0.000 1.182 9 P CA 1.327 64.385 63.100 -0.070 0.000 0.761 9 P CB -0.342 31.341 31.700 -0.027 0.000 0.795 10 G N 2.979 111.768 108.800 -0.020 0.000 2.175 10 G HA2 -0.300 4.350 3.960 1.151 0.000 0.244 10 G HA3 -0.300 4.350 3.960 1.151 0.000 0.244 10 G C 1.012 175.926 174.900 0.022 0.000 0.982 10 G CA 0.290 45.391 45.100 0.001 0.000 0.641 10 G HN 0.709 nan 8.290 nan 0.000 0.527 11 A N 0.092 122.929 122.820 0.028 0.000 2.172 11 A HA 0.500 5.510 4.320 1.151 0.000 0.216 11 A C 2.599 180.323 177.584 0.233 0.000 1.154 11 A CA 2.161 54.263 52.037 0.107 0.000 0.701 11 A CB -0.517 18.555 19.000 0.119 0.000 0.789 11 A HN 2.525 nan 8.150 nan 0.000 0.465 12 G N -1.005 107.906 108.800 0.187 0.000 2.134 12 G HA2 -0.232 4.418 3.960 1.151 0.000 0.209 12 G HA3 -0.232 4.418 3.960 1.151 0.000 0.209 12 G C 0.784 175.858 174.900 0.290 0.000 0.993 12 G CA 0.578 45.813 45.100 0.224 0.000 0.669 12 G HN 0.495 nan 8.290 nan 0.000 0.519 13 K N 0.035 120.511 120.400 0.126 0.000 2.026 13 K HA 0.001 5.012 4.320 1.151 0.000 0.208 13 K C 2.806 179.400 176.600 -0.010 0.000 1.048 13 K CA 1.419 57.648 56.287 -0.098 0.000 0.929 13 K CB -0.375 32.011 32.500 -0.190 0.000 0.713 13 K HN 0.384 nan 8.250 nan 0.000 0.439 14 G N 0.734 109.544 108.800 0.018 0.000 2.440 14 G HA2 -0.262 4.388 3.960 1.151 0.000 0.218 14 G HA3 -0.262 4.388 3.960 1.151 0.000 0.218 14 G C 1.514 176.439 174.900 0.041 0.000 1.154 14 G CA 1.423 46.537 45.100 0.023 0.000 0.767 14 G HN 0.222 nan 8.290 nan 0.000 0.552 15 T N 0.823 115.416 114.554 0.064 0.000 2.652 15 T HA -0.125 4.915 4.350 1.151 0.000 0.267 15 T C 2.494 177.239 174.700 0.076 0.000 1.039 15 T CA 1.523 63.660 62.100 0.062 0.000 1.153 15 T CB -0.158 68.754 68.868 0.074 0.000 0.863 15 T HN 0.179 nan 8.240 nan 0.000 0.428 16 Q N 0.421 120.325 119.800 0.173 0.000 2.245 16 Q HA 0.198 5.228 4.340 1.151 0.000 0.201 16 Q C 2.644 178.751 176.000 0.178 0.000 0.955 16 Q CA 1.052 56.999 55.803 0.240 0.000 0.870 16 Q CB -0.601 28.442 28.738 0.510 0.000 0.945 16 Q HN 0.563 nan 8.270 nan 0.000 0.461 17 A N 0.534 123.419 122.820 0.108 0.000 1.933 17 A HA -0.122 4.889 4.320 1.151 0.000 0.218 17 A C 2.412 180.032 177.584 0.061 0.000 1.175 17 A CA 1.450 53.531 52.037 0.073 0.000 0.628 17 A CB -0.593 18.425 19.000 0.031 0.000 0.814 17 A HN 0.197 nan 8.150 nan 0.000 0.444 18 V N 0.017 119.950 119.914 0.031 0.000 2.358 18 V HA -0.267 4.543 4.120 1.151 0.000 0.246 18 V C 2.435 178.513 176.094 -0.027 0.000 1.047 18 V CA 2.389 64.690 62.300 0.001 0.000 1.035 18 V CB -0.659 31.155 31.823 -0.015 0.000 0.658 18 V HN 0.557 nan 8.190 nan 0.000 0.452 19 K N -0.178 120.175 120.400 -0.080 0.000 2.057 19 K HA -0.050 4.960 4.320 1.151 0.000 0.206 19 K C 2.076 178.660 176.600 -0.028 0.000 1.050 19 K CA 1.215 57.341 56.287 -0.267 0.000 0.935 19 K CB -0.246 31.854 32.500 -0.667 0.000 0.715 19 K HN 0.338 nan 8.250 nan 0.000 0.439 20 L N 0.372 121.717 121.223 0.204 0.000 2.109 20 L HA -0.104 4.926 4.340 1.151 0.000 0.207 20 L C 2.540 179.517 176.870 0.178 0.000 1.086 20 L CA 0.816 55.849 54.840 0.322 0.000 0.760 20 L CB -0.489 41.734 42.059 0.272 0.000 0.910 20 L HN 0.190 nan 8.230 nan 0.000 0.437 21 A N 0.421 123.307 122.820 0.111 0.000 1.902 21 A HA -0.250 4.760 4.320 1.151 0.000 0.217 21 A C 2.418 180.045 177.584 0.072 0.000 1.181 21 A CA 2.153 54.239 52.037 0.082 0.000 0.623 21 A CB -0.840 18.195 19.000 0.058 0.000 0.818 21 A HN 0.430 nan 8.150 nan 0.000 0.443 22 E N 0.293 120.526 120.200 0.054 0.000 2.047 22 E HA -0.231 4.809 4.350 1.151 0.000 0.191 22 E C 2.001 178.648 176.600 0.078 0.000 0.987 22 E CA 2.042 58.468 56.400 0.043 0.000 0.799 22 E CB -0.585 29.116 29.700 0.000 0.000 0.752 22 E HN 0.646 nan 8.360 nan 0.000 0.449 23 K N 0.038 120.520 120.400 0.136 0.000 2.057 23 K HA 0.070 5.080 4.320 1.151 0.000 0.206 23 K C 1.922 178.596 176.600 0.123 0.000 1.050 23 K CA 1.435 57.830 56.287 0.180 0.000 0.935 23 K CB -0.328 32.390 32.500 0.364 0.000 0.715 23 K HN 0.408 nan 8.250 nan 0.000 0.439 24 L N -0.934 120.359 121.223 0.117 0.000 2.509 24 L HA 0.235 5.265 4.340 1.151 0.000 0.222 24 L C 0.941 177.865 176.870 0.091 0.000 1.123 24 L CA 0.329 55.223 54.840 0.091 0.000 0.856 24 L CB -0.153 41.956 42.059 0.084 0.000 0.985 24 L HN 0.539 nan 8.230 nan 0.000 0.456 25 G N 1.973 110.821 108.800 0.081 0.000 2.225 25 G HA2 -0.266 4.384 3.960 1.151 0.000 0.264 25 G HA3 -0.266 4.384 3.960 1.151 0.000 0.264 25 G C 0.075 175.012 174.900 0.061 0.000 1.060 25 G CA 0.586 45.729 45.100 0.070 0.000 0.833 25 G HN 0.468 nan 8.290 nan 0.000 0.498 26 I N -3.116 117.490 120.570 0.061 0.000 2.934 26 I HA 0.818 5.679 4.170 1.151 0.000 0.306 26 I C -2.449 173.709 176.117 0.068 0.000 1.110 26 I CA -3.322 58.011 61.300 0.055 0.000 1.019 26 I CB 2.437 40.468 38.000 0.050 0.000 1.227 26 I HN -0.089 nan 8.210 nan 0.000 0.434 27 P HA 0.215 nan 4.420 nan 0.000 0.278 27 P C -1.568 175.788 177.300 0.092 0.000 1.238 27 P CA -0.211 62.931 63.100 0.069 0.000 0.794 27 P CB 1.004 32.735 31.700 0.053 0.000 0.955 28 Q N 1.492 121.327 119.800 0.058 0.000 2.235 28 Q HA 0.651 5.681 4.340 1.151 0.000 0.250 28 Q C -0.840 175.168 176.000 0.014 0.000 0.909 28 Q CA -0.248 55.588 55.803 0.055 0.000 0.910 28 Q CB 0.979 29.743 28.738 0.044 0.000 1.223 28 Q HN 0.338 nan 8.270 nan 0.000 0.432 29 I N 1.899 122.466 120.570 -0.005 0.000 2.439 29 I HA 0.321 5.182 4.170 1.151 0.000 0.283 29 I C -0.860 175.221 176.117 -0.061 0.000 1.023 29 I CA -0.685 60.572 61.300 -0.071 0.000 1.100 29 I CB 2.064 39.966 38.000 -0.163 0.000 1.238 29 I HN 0.731 nan 8.210 nan 0.000 0.445 30 S N 3.444 119.108 115.700 -0.060 0.000 2.474 30 S HA 0.273 5.434 4.470 1.151 0.000 0.321 30 S C 1.187 175.744 174.600 -0.073 0.000 1.080 30 S CA -0.443 57.735 58.200 -0.037 0.000 1.106 30 S CB 1.016 64.209 63.200 -0.011 0.000 0.984 30 S HN 0.750 nan 8.310 nan 0.000 0.464 31 T N 3.293 117.810 114.554 -0.062 0.000 2.746 31 T HA -0.023 5.017 4.350 1.151 0.000 0.267 31 T C 2.078 176.770 174.700 -0.013 0.000 1.039 31 T CA 1.311 63.329 62.100 -0.136 0.000 1.142 31 T CB -1.117 67.730 68.868 -0.034 0.000 0.866 31 T HN 0.727 nan 8.240 nan 0.000 0.444 32 G N 1.548 110.425 108.800 0.128 0.000 2.476 32 G HA2 -0.293 4.357 3.960 1.151 0.000 0.218 32 G HA3 -0.293 4.357 3.960 1.151 0.000 0.218 32 G C 1.553 176.524 174.900 0.118 0.000 1.164 32 G CA 1.166 46.377 45.100 0.186 0.000 0.768 32 G HN 0.503 nan 8.290 nan 0.000 0.560 33 E N 0.466 120.690 120.200 0.040 0.000 2.085 33 E HA -0.061 4.979 4.350 1.151 0.000 0.194 33 E C 2.629 179.219 176.600 -0.016 0.000 0.994 33 E CA 0.779 57.186 56.400 0.012 0.000 0.801 33 E CB -0.473 29.221 29.700 -0.010 0.000 0.743 33 E HN 0.487 nan 8.360 nan 0.000 0.453 34 L N -0.756 120.409 121.223 -0.096 0.000 2.093 34 L HA -0.129 4.901 4.340 1.151 0.000 0.208 34 L C 2.204 178.996 176.870 -0.131 0.000 1.085 34 L CA 0.806 55.542 54.840 -0.174 0.000 0.755 34 L CB -0.405 41.457 42.059 -0.329 0.000 0.904 34 L HN 0.127 nan 8.230 nan 0.000 0.435 35 F N 0.254 120.193 119.950 -0.018 0.000 2.146 35 F HA -0.135 5.091 4.527 1.163 0.000 0.298 35 F C 2.731 178.533 175.800 0.003 0.000 1.096 35 F CA 1.162 59.160 58.000 -0.004 0.000 1.275 35 F CB -0.554 38.451 39.000 0.009 0.000 1.008 35 F HN -0.095 nan 8.300 nan 0.000 0.480 36 R N -0.073 120.543 120.500 0.194 0.000 2.096 36 R HA -0.116 4.914 4.340 1.151 0.000 0.235 36 R C 2.296 178.637 176.300 0.068 0.000 1.127 36 R CA 1.119 57.285 56.100 0.110 0.000 0.968 36 R CB -0.298 30.050 30.300 0.080 0.000 0.861 36 R HN 0.282 nan 8.270 nan 0.000 0.440 37 R N 0.233 120.760 120.500 0.045 0.000 2.092 37 R HA -0.037 4.993 4.340 1.151 0.000 0.231 37 R C 1.916 178.233 176.300 0.029 0.000 1.119 37 R CA 0.917 57.029 56.100 0.021 0.000 0.970 37 R CB -0.349 29.948 30.300 -0.007 0.000 0.864 37 R HN 0.338 nan 8.270 nan 0.000 0.440 38 N N 0.999 119.727 118.700 0.047 0.000 2.120 38 N HA -0.121 5.309 4.740 1.151 0.000 0.188 38 N C 1.971 177.520 175.510 0.064 0.000 1.024 38 N CA 1.158 54.242 53.050 0.058 0.000 0.852 38 N CB -0.075 38.470 38.487 0.096 0.000 1.003 38 N HN 0.184 nan 8.380 nan 0.000 0.424 39 I N 1.675 122.294 120.570 0.081 0.000 2.142 39 I HA -0.277 4.583 4.170 1.151 0.000 0.240 39 I C 2.524 178.665 176.117 0.039 0.000 1.078 39 I CA 1.366 62.703 61.300 0.062 0.000 1.343 39 I CB -0.292 37.748 38.000 0.065 0.000 1.046 39 I HN 0.266 nan 8.210 nan 0.000 0.405 40 E N 0.667 120.888 120.200 0.035 0.000 2.274 40 E HA -0.177 4.863 4.350 1.151 0.000 0.194 40 E C 1.457 178.067 176.600 0.017 0.000 0.996 40 E CA 0.867 57.281 56.400 0.023 0.000 0.840 40 E CB -0.111 29.600 29.700 0.019 0.000 0.772 40 E HN 0.455 nan 8.360 nan 0.000 0.491 41 E N 0.560 120.771 120.200 0.018 0.000 2.479 41 E HA 0.063 5.103 4.350 1.151 0.000 0.193 41 E C 0.916 177.525 176.600 0.014 0.000 1.049 41 E CA 0.588 56.996 56.400 0.012 0.000 0.870 41 E CB 0.661 30.366 29.700 0.008 0.000 0.944 41 E HN 0.458 nan 8.360 nan 0.000 0.492 42 G N 3.310 112.122 108.800 0.020 0.000 2.295 42 G HA2 -0.304 4.346 3.960 1.151 0.000 0.287 42 G HA3 -0.304 4.346 3.960 1.151 0.000 0.287 42 G C 0.534 175.446 174.900 0.021 0.000 1.055 42 G CA 0.809 45.921 45.100 0.020 0.000 0.922 42 G HN 0.363 nan 8.290 nan 0.000 0.503 43 T N -2.984 111.586 114.554 0.027 0.000 2.813 43 T HA 0.453 5.493 4.350 1.151 0.000 0.297 43 T C 1.513 176.233 174.700 0.033 0.000 1.036 43 T CA 0.463 62.578 62.100 0.026 0.000 1.044 43 T CB 1.346 70.230 68.868 0.027 0.000 0.993 43 T HN 0.257 nan 8.240 nan 0.000 0.535 44 K N -0.232 120.186 120.400 0.030 0.000 2.103 44 K HA -0.063 4.947 4.320 1.151 0.000 0.207 44 K C 2.014 178.644 176.600 0.050 0.000 1.048 44 K CA 1.089 57.396 56.287 0.033 0.000 0.930 44 K CB -0.413 32.103 32.500 0.027 0.000 0.716 44 K HN 0.494 nan 8.250 nan 0.000 0.444 45 L N 0.700 121.959 121.223 0.061 0.000 2.017 45 L HA -0.081 4.949 4.340 1.151 0.000 0.208 45 L C 2.100 179.043 176.870 0.121 0.000 1.073 45 L CA 2.142 57.041 54.840 0.097 0.000 0.745 45 L CB -1.084 41.039 42.059 0.107 0.000 0.894 45 L HN 0.180 nan 8.230 nan 0.000 0.432 46 G N -0.803 108.061 108.800 0.106 0.000 2.476 46 G HA2 -0.253 4.398 3.960 1.151 0.000 0.218 46 G HA3 -0.253 4.398 3.960 1.151 0.000 0.218 46 G C 1.550 176.491 174.900 0.069 0.000 1.164 46 G CA 1.342 46.502 45.100 0.100 0.000 0.768 46 G HN 0.353 nan 8.290 nan 0.000 0.560 47 V N 0.689 120.634 119.914 0.052 0.000 2.287 47 V HA -0.207 4.603 4.120 1.151 0.000 0.248 47 V C 2.595 178.713 176.094 0.040 0.000 1.053 47 V CA 2.418 64.739 62.300 0.035 0.000 1.027 47 V CB -0.451 31.388 31.823 0.027 0.000 0.646 47 V HN 0.596 nan 8.190 nan 0.000 0.447 48 E N -0.125 120.113 120.200 0.064 0.000 2.152 48 E HA -0.139 4.902 4.350 1.151 0.000 0.192 48 E C 2.186 178.880 176.600 0.155 0.000 0.983 48 E CA 1.028 57.487 56.400 0.098 0.000 0.818 48 E CB -0.168 29.599 29.700 0.111 0.000 0.758 48 E HN 0.573 nan 8.360 nan 0.000 0.467 49 A N 1.327 124.207 122.820 0.099 0.000 2.014 49 A HA -0.150 4.860 4.320 1.151 0.000 0.218 49 A C 2.047 179.651 177.584 0.033 0.000 1.163 49 A CA 1.275 53.324 52.037 0.020 0.000 0.652 49 A CB -0.357 18.544 19.000 -0.166 0.000 0.808 49 A HN 0.148 nan 8.150 nan 0.000 0.449 50 K N -0.192 120.219 120.400 0.019 0.000 2.103 50 K HA -0.233 4.778 4.320 1.151 0.000 0.207 50 K C 2.492 179.061 176.600 -0.051 0.000 1.048 50 K CA 1.625 57.906 56.287 -0.010 0.000 0.930 50 K CB -0.325 32.173 32.500 -0.003 0.000 0.716 50 K HN 0.412 nan 8.250 nan 0.000 0.444 51 R N 0.471 120.901 120.500 -0.116 0.000 2.091 51 R HA -0.188 4.842 4.340 1.151 0.000 0.238 51 R C 2.141 178.271 176.300 -0.284 0.000 1.136 51 R CA 2.147 58.096 56.100 -0.251 0.000 0.959 51 R CB -1.836 28.211 30.300 -0.422 0.000 0.856 51 R HN 0.441 nan 8.270 nan 0.000 0.437 52 Y N 0.989 121.229 120.300 -0.099 0.000 2.163 52 Y HA 0.009 5.251 4.550 1.153 0.000 0.288 52 Y C 2.527 178.361 175.900 -0.110 0.000 1.136 52 Y CA 1.287 59.319 58.100 -0.113 0.000 1.147 52 Y CB -0.272 38.092 38.460 -0.161 0.000 0.987 52 Y HN 0.014 nan 8.280 nan 0.000 0.509 53 L N -0.070 121.166 121.223 0.021 0.000 2.042 53 L HA -0.251 4.780 4.340 1.151 0.000 0.210 53 L C 1.720 178.590 176.870 -0.001 0.000 1.076 53 L CA 1.750 56.585 54.840 -0.008 0.000 0.749 53 L CB -0.843 41.206 42.059 -0.018 0.000 0.893 53 L HN 0.278 nan 8.230 nan 0.000 0.432 54 D N 0.282 120.671 120.400 -0.017 0.000 2.178 54 D HA -0.125 5.205 4.640 1.151 0.000 0.201 54 D C 2.054 178.344 176.300 -0.017 0.000 0.980 54 D CA 1.465 55.453 54.000 -0.019 0.000 0.842 54 D CB 0.162 40.941 40.800 -0.034 0.000 0.948 54 D HN 0.309 nan 8.370 nan 0.000 0.472 55 A N -0.778 122.028 122.820 -0.023 0.000 2.195 55 A HA 0.435 5.446 4.320 1.151 0.000 0.210 55 A C 1.808 179.397 177.584 0.008 0.000 1.165 55 A CA 1.100 53.128 52.037 -0.016 0.000 0.806 55 A CB 0.065 19.042 19.000 -0.038 0.000 0.847 55 A HN 0.239 nan 8.150 nan 0.000 0.482 56 G N -0.441 108.371 108.800 0.020 0.000 2.157 56 G HA2 -0.199 4.451 3.960 1.151 0.000 0.248 56 G HA3 -0.199 4.451 3.960 1.151 0.000 0.248 56 G C -0.282 174.647 174.900 0.048 0.000 0.979 56 G CA 0.222 45.342 45.100 0.033 0.000 0.650 56 G HN 0.462 nan 8.290 nan 0.000 0.529 57 D N 0.121 120.560 120.400 0.065 0.000 2.329 57 D HA 0.470 5.801 4.640 1.151 0.000 0.246 57 D C 1.307 177.653 176.300 0.078 0.000 1.111 57 D CA -0.289 53.768 54.000 0.096 0.000 0.941 57 D CB 0.790 41.698 40.800 0.180 0.000 1.169 57 D HN 0.248 nan 8.370 nan 0.000 0.441 58 L N 1.110 122.356 121.223 0.039 0.000 2.416 58 L HA 0.107 5.137 4.340 1.151 0.000 0.272 58 L C 0.250 177.008 176.870 -0.186 0.000 1.161 58 L CA -0.689 54.131 54.840 -0.033 0.000 0.845 58 L CB 0.657 42.702 42.059 -0.023 0.000 1.119 58 L HN 0.024 nan 8.230 nan 0.000 0.464 59 V N 4.373 124.089 119.914 -0.330 0.000 2.673 59 V HA 0.017 4.828 4.120 1.151 0.000 0.303 59 V C -1.784 174.027 176.094 -0.472 0.000 1.046 59 V CA -1.038 60.867 62.300 -0.658 0.000 1.126 59 V CB 0.231 31.602 31.823 -0.754 0.000 0.934 59 V HN 0.670 nan 8.190 nan 0.000 0.487 60 P HA 0.031 nan 4.420 nan 0.000 0.266 60 P C 0.752 177.978 177.300 -0.123 0.000 1.186 60 P CA 0.403 63.321 63.100 -0.305 0.000 0.767 60 P CB 0.447 31.978 31.700 -0.281 0.000 0.820 61 S N 1.285 116.952 115.700 -0.055 0.000 2.423 61 S HA -0.144 5.017 4.470 1.151 0.000 0.231 61 S C 1.411 176.032 174.600 0.036 0.000 1.014 61 S CA 1.390 59.600 58.200 0.018 0.000 0.965 61 S CB -0.658 62.547 63.200 0.009 0.000 0.785 61 S HN 0.671 nan 8.310 nan 0.000 0.495 62 D N 1.682 122.086 120.400 0.007 0.000 2.144 62 D HA -0.136 5.195 4.640 1.151 0.000 0.199 62 D C 1.843 178.157 176.300 0.023 0.000 0.984 62 D CA 0.911 54.920 54.000 0.014 0.000 0.834 62 D CB -0.575 40.227 40.800 0.004 0.000 0.955 62 D HN 0.379 nan 8.370 nan 0.000 0.465 63 L N 0.444 121.683 121.223 0.028 0.000 2.072 63 L HA -0.074 4.956 4.340 1.151 0.000 0.205 63 L C 2.736 179.667 176.870 0.102 0.000 1.079 63 L CA 1.407 56.285 54.840 0.063 0.000 0.752 63 L CB -0.665 41.439 42.059 0.074 0.000 0.906 63 L HN 0.043 nan 8.230 nan 0.000 0.436 64 T N -0.630 114.016 114.554 0.154 0.000 2.777 64 T HA -0.099 4.941 4.350 1.151 0.000 0.266 64 T C 1.726 176.417 174.700 -0.014 0.000 1.040 64 T CA 1.176 63.376 62.100 0.166 0.000 1.141 64 T CB -0.244 68.816 68.868 0.319 0.000 0.868 64 T HN 0.251 nan 8.240 nan 0.000 0.444 65 N N 1.126 119.864 118.700 0.063 0.000 2.104 65 N HA -0.107 5.323 4.740 1.151 0.000 0.190 65 N C 1.902 177.369 175.510 -0.072 0.000 1.024 65 N CA 0.867 53.937 53.050 0.034 0.000 0.853 65 N CB -0.351 38.193 38.487 0.095 0.000 1.008 65 N HN 0.372 nan 8.380 nan 0.000 0.424 66 E N 1.122 121.292 120.200 -0.050 0.000 2.047 66 E HA -0.127 4.913 4.350 1.151 0.000 0.191 66 E C 2.014 178.543 176.600 -0.118 0.000 0.987 66 E CA 0.501 56.863 56.400 -0.063 0.000 0.799 66 E CB -0.279 29.402 29.700 -0.031 0.000 0.752 66 E HN 0.208 nan 8.360 nan 0.000 0.449 67 L N 0.550 121.681 121.223 -0.153 0.000 2.042 67 L HA -0.160 4.871 4.340 1.151 0.000 0.210 67 L C 2.443 179.127 176.870 -0.311 0.000 1.076 67 L CA 1.408 56.108 54.840 -0.233 0.000 0.749 67 L CB -0.545 41.321 42.059 -0.323 0.000 0.893 67 L HN -0.036 nan 8.230 nan 0.000 0.432 68 V N -0.350 119.317 119.914 -0.411 0.000 2.358 68 V HA -0.246 4.564 4.120 1.151 0.000 0.246 68 V C 2.375 178.270 176.094 -0.332 0.000 1.047 68 V CA 1.799 63.794 62.300 -0.507 0.000 1.035 68 V CB -0.747 30.503 31.823 -0.955 0.000 0.658 68 V HN 0.522 nan 8.190 nan 0.000 0.452 69 D N 0.132 120.393 120.400 -0.233 0.000 2.133 69 D HA -0.223 5.107 4.640 1.151 0.000 0.195 69 D C 1.892 178.113 176.300 -0.131 0.000 0.997 69 D CA 1.635 55.550 54.000 -0.141 0.000 0.840 69 D CB -0.155 40.594 40.800 -0.086 0.000 0.947 69 D HN 0.439 nan 8.370 nan 0.000 0.452 70 D N -0.787 119.529 120.400 -0.139 0.000 2.117 70 D HA -0.126 5.205 4.640 1.151 0.000 0.198 70 D C 2.066 178.289 176.300 -0.129 0.000 0.982 70 D CA 0.809 54.740 54.000 -0.116 0.000 0.828 70 D CB -0.048 40.687 40.800 -0.108 0.000 0.967 70 D HN -0.029 nan 8.370 nan 0.000 0.464 71 R N 0.242 120.637 120.500 -0.175 0.000 2.081 71 R HA 0.020 5.051 4.340 1.151 0.000 0.235 71 R C 2.093 178.292 176.300 -0.169 0.000 1.131 71 R CA 1.084 57.076 56.100 -0.180 0.000 0.960 71 R CB -0.748 29.409 30.300 -0.240 0.000 0.856 71 R HN 0.256 nan 8.270 nan 0.000 0.436 72 L N 0.409 121.516 121.223 -0.193 0.000 2.551 72 L HA -0.010 5.020 4.340 1.151 0.000 0.228 72 L C 1.432 178.253 176.870 -0.082 0.000 1.153 72 L CA 0.687 55.428 54.840 -0.165 0.000 0.851 72 L CB -0.384 41.560 42.059 -0.193 0.000 0.959 72 L HN 0.245 nan 8.230 nan 0.000 0.451 73 N N 0.056 118.709 118.700 -0.078 0.000 2.494 73 N HA -0.101 5.329 4.740 1.151 0.000 0.182 73 N C 0.713 176.199 175.510 -0.041 0.000 1.076 73 N CA 0.102 53.123 53.050 -0.050 0.000 0.908 73 N CB -0.012 38.446 38.487 -0.049 0.000 0.967 73 N HN 0.146 nan 8.380 nan 0.000 0.449 74 N N 0.774 119.444 118.700 -0.050 0.000 2.468 74 N HA 0.037 5.467 4.740 1.151 0.000 0.265 74 N C -1.912 173.585 175.510 -0.022 0.000 1.199 74 N CA -1.323 51.705 53.050 -0.038 0.000 0.928 74 N CB 1.261 39.719 38.487 -0.047 0.000 1.059 74 N HN 0.048 nan 8.380 nan 0.000 0.467 75 P HA -0.120 nan 4.420 nan 0.000 0.223 75 P C 0.742 178.037 177.300 -0.008 0.000 1.144 75 P CA 0.781 63.874 63.100 -0.011 0.000 0.783 75 P CB 0.138 31.830 31.700 -0.013 0.000 0.771 76 D N 0.109 120.504 120.400 -0.009 0.000 2.265 76 D HA -0.153 5.177 4.640 1.151 0.000 0.208 76 D C 1.297 177.609 176.300 0.019 0.000 0.977 76 D CA 1.387 55.386 54.000 -0.002 0.000 0.871 76 D CB -0.711 40.086 40.800 -0.005 0.000 0.925 76 D HN 0.160 nan 8.370 nan 0.000 0.485 77 A N -0.403 122.440 122.820 0.038 0.000 2.387 77 A HA 0.622 5.633 4.320 1.151 0.000 0.234 77 A C 2.088 179.747 177.584 0.124 0.000 1.253 77 A CA 0.513 52.622 52.037 0.121 0.000 0.894 77 A CB -0.024 19.042 19.000 0.111 0.000 0.963 77 A HN 0.289 nan 8.150 nan 0.000 0.508 78 A N 0.495 123.337 122.820 0.038 0.000 2.015 78 A HA -0.074 4.936 4.320 1.151 0.000 0.219 78 A C 1.219 178.782 177.584 -0.034 0.000 1.163 78 A CA 1.281 53.325 52.037 0.011 0.000 0.646 78 A CB -0.220 18.773 19.000 -0.013 0.000 0.806 78 A HN 0.411 nan 8.150 nan 0.000 0.448 79 N N -0.131 118.512 118.700 -0.095 0.000 2.321 79 N HA 0.408 5.838 4.740 1.151 0.000 0.242 79 N C 0.264 175.672 175.510 -0.171 0.000 1.141 79 N CA 1.013 53.937 53.050 -0.210 0.000 0.864 79 N CB 0.636 38.827 38.487 -0.494 0.000 1.100 79 N HN 0.627 nan 8.380 nan 0.000 0.510 80 G N 0.523 109.253 108.800 -0.117 0.000 2.440 80 G HA2 0.221 4.871 3.960 1.151 0.000 0.684 80 G HA3 0.221 4.871 3.960 1.151 0.000 0.684 80 G C -1.378 173.475 174.900 -0.079 0.000 1.309 80 G CA -0.893 44.067 45.100 -0.234 0.000 0.931 80 G HN 0.165 nan 8.290 nan 0.000 0.612 81 F N -2.202 117.751 119.950 0.004 0.000 2.770 81 F HA 0.799 5.311 4.527 -0.025 0.000 0.313 81 F C -1.155 174.651 175.800 0.010 0.000 1.154 81 F CA -1.914 56.087 58.000 0.001 0.000 0.923 81 F CB 0.757 39.751 39.000 -0.009 0.000 1.301 81 F HN 0.568 nan 8.300 nan 0.000 0.449 82 I N 2.771 123.540 120.570 0.332 0.000 2.389 82 I HA 0.455 5.316 4.170 1.151 0.000 0.288 82 I C -0.971 175.288 176.117 0.237 0.000 0.999 82 I CA -0.534 60.910 61.300 0.239 0.000 1.129 82 I CB 1.752 39.826 38.000 0.123 0.000 1.288 82 I HN 0.507 nan 8.210 nan 0.000 0.444 83 L N 5.563 126.931 121.223 0.241 0.000 2.289 83 L HA 0.412 5.443 4.340 1.151 0.000 0.285 83 L C -0.671 176.233 176.870 0.055 0.000 1.049 83 L CA -0.274 54.636 54.840 0.117 0.000 0.804 83 L CB 1.250 43.396 42.059 0.144 0.000 1.195 83 L HN 0.562 nan 8.230 nan 0.000 0.428 84 D N 2.714 123.131 120.400 0.029 0.000 2.462 84 D HA 0.468 5.798 4.640 1.151 0.000 0.245 84 D C 0.643 176.961 176.300 0.031 0.000 1.122 84 D CA 0.202 54.201 54.000 -0.002 0.000 0.864 84 D CB 1.353 42.146 40.800 -0.011 0.000 1.098 84 D HN 0.675 nan 8.370 nan 0.000 0.541 85 G N 2.852 111.678 108.800 0.043 0.000 2.157 85 G HA2 -0.255 4.395 3.960 1.151 0.000 0.239 85 G HA3 -0.255 4.395 3.960 1.151 0.000 0.239 85 G C -0.337 174.662 174.900 0.166 0.000 0.982 85 G CA 0.344 45.498 45.100 0.090 0.000 0.650 85 G HN 0.593 nan 8.290 nan 0.000 0.527 86 Y N 1.529 121.833 120.300 0.007 0.000 2.470 86 Y HA 0.610 5.848 4.550 1.147 0.000 0.341 86 Y C -2.514 173.399 175.900 0.022 0.000 1.021 86 Y CA -2.034 56.072 58.100 0.010 0.000 1.025 86 Y CB 2.675 41.119 38.460 -0.028 0.000 1.266 86 Y HN 0.057 nan 8.280 nan 0.000 0.448 87 P HA 0.336 nan 4.420 nan 0.000 0.277 87 P C -0.777 176.369 177.300 -0.257 0.000 1.240 87 P CA -0.254 62.397 63.100 -0.747 0.000 0.798 87 P CB 1.620 32.982 31.700 -0.563 0.000 0.979 88 R N 0.018 120.387 120.500 -0.218 0.000 2.565 88 R HA 0.242 5.272 4.340 1.151 0.000 0.347 88 R C 0.152 176.388 176.300 -0.106 0.000 1.010 88 R CA -0.010 56.046 56.100 -0.073 0.000 1.126 88 R CB 0.495 30.804 30.300 0.015 0.000 1.331 88 R HN 0.679 nan 8.270 nan 0.000 0.552 89 S N -2.514 113.082 115.700 -0.173 0.000 2.596 89 S HA 0.197 5.357 4.470 1.151 0.000 0.270 89 S C 0.713 175.156 174.600 -0.261 0.000 1.155 89 S CA -0.909 57.186 58.200 -0.175 0.000 0.827 89 S CB 1.740 64.862 63.200 -0.130 0.000 1.130 89 S HN -0.192 nan 8.310 nan 0.000 0.467 90 V N 1.496 121.242 119.914 -0.281 0.000 2.407 90 V HA -0.119 4.691 4.120 1.151 0.000 0.248 90 V C 2.846 178.713 176.094 -0.377 0.000 1.055 90 V CA 2.299 64.335 62.300 -0.441 0.000 1.049 90 V CB -0.864 30.752 31.823 -0.344 0.000 0.662 90 V HN 1.001 nan 8.190 nan 0.000 0.455 91 E N 0.212 120.279 120.200 -0.222 0.000 2.058 91 E HA -0.283 4.757 4.350 1.151 0.000 0.194 91 E C 2.270 178.784 176.600 -0.142 0.000 0.997 91 E CA 1.921 58.233 56.400 -0.147 0.000 0.801 91 E CB -0.145 29.502 29.700 -0.087 0.000 0.746 91 E HN 0.706 nan 8.360 nan 0.000 0.450 92 Q N -0.317 119.374 119.800 -0.182 0.000 2.124 92 Q HA -0.129 4.902 4.340 1.151 0.000 0.202 92 Q C 2.164 177.994 176.000 -0.284 0.000 0.977 92 Q CA 1.456 57.115 55.803 -0.240 0.000 0.850 92 Q CB -0.189 28.276 28.738 -0.456 0.000 0.901 92 Q HN 0.305 nan 8.270 nan 0.000 0.429 93 A N 1.434 124.053 122.820 -0.335 0.000 1.933 93 A HA -0.221 4.789 4.320 1.151 0.000 0.218 93 A C 1.878 179.389 177.584 -0.121 0.000 1.175 93 A CA 1.543 53.417 52.037 -0.270 0.000 0.628 93 A CB -0.239 18.325 19.000 -0.726 0.000 0.814 93 A HN 0.192 nan 8.150 nan 0.000 0.444 94 K N -0.393 119.904 120.400 -0.171 0.000 2.103 94 K HA 0.090 5.101 4.320 1.151 0.000 0.204 94 K C 2.295 178.959 176.600 0.108 0.000 1.052 94 K CA 0.883 57.180 56.287 0.017 0.000 0.945 94 K CB -0.270 32.217 32.500 -0.021 0.000 0.722 94 K HN 0.411 nan 8.250 nan 0.000 0.443 95 A N 1.561 124.420 122.820 0.065 0.000 1.902 95 A HA -0.162 4.848 4.320 1.151 0.000 0.217 95 A C 2.111 179.794 177.584 0.165 0.000 1.181 95 A CA 1.185 53.289 52.037 0.112 0.000 0.623 95 A CB -0.516 18.553 19.000 0.115 0.000 0.818 95 A HN 0.233 nan 8.150 nan 0.000 0.443 96 L N -0.656 120.690 121.223 0.204 0.000 2.046 96 L HA -0.170 4.860 4.340 1.151 0.000 0.208 96 L C 2.334 179.337 176.870 0.222 0.000 1.077 96 L CA 2.906 57.900 54.840 0.256 0.000 0.747 96 L CB -0.963 41.281 42.059 0.308 0.000 0.896 96 L HN 0.643 nan 8.230 nan 0.000 0.432 97 H N -0.276 118.895 119.070 0.167 0.000 2.319 97 H HA -0.197 5.052 4.556 1.154 0.000 0.297 97 H C 2.074 177.471 175.328 0.116 0.000 1.097 97 H CA 2.425 58.569 56.048 0.159 0.000 1.285 97 H CB -0.043 29.817 29.762 0.162 0.000 1.368 97 H HN 0.545 nan 8.280 nan 0.000 0.495 98 E N -0.150 120.110 120.200 0.101 0.000 2.058 98 E HA -0.226 4.815 4.350 1.151 0.000 0.194 98 E C 2.378 178.974 176.600 -0.007 0.000 0.997 98 E CA 1.522 57.943 56.400 0.035 0.000 0.801 98 E CB -0.152 29.606 29.700 0.097 0.000 0.746 98 E HN 0.557 nan 8.360 nan 0.000 0.450 99 M N 0.342 119.961 119.600 0.031 0.000 2.108 99 M HA -0.198 4.973 4.480 1.151 0.000 0.261 99 M C 2.233 178.539 176.300 0.011 0.000 1.066 99 M CA 1.418 56.731 55.300 0.021 0.000 1.107 99 M CB -0.162 32.459 32.600 0.036 0.000 1.356 99 M HN 0.137 nan 8.290 nan 0.000 0.406 100 L N -1.020 120.211 121.223 0.013 0.000 2.095 100 L HA -0.129 4.902 4.340 1.151 0.000 0.204 100 L C 2.411 179.258 176.870 -0.039 0.000 1.080 100 L CA 0.937 55.793 54.840 0.027 0.000 0.759 100 L CB -0.707 41.402 42.059 0.083 0.000 0.914 100 L HN 0.347 nan 8.230 nan 0.000 0.439 101 E N 0.768 120.884 120.200 -0.139 0.000 2.070 101 E HA -0.265 4.775 4.350 1.151 0.000 0.197 101 E C 2.346 178.913 176.600 -0.055 0.000 1.004 101 E CA 1.283 57.599 56.400 -0.140 0.000 0.805 101 E CB 0.061 29.612 29.700 -0.248 0.000 0.744 101 E HN 0.283 nan 8.360 nan 0.000 0.451 102 R N -0.133 120.345 120.500 -0.037 0.000 2.140 102 R HA -0.179 4.852 4.340 1.151 0.000 0.250 102 R C 2.195 178.491 176.300 -0.006 0.000 1.150 102 R CA 1.856 57.948 56.100 -0.013 0.000 0.966 102 R CB -0.285 30.011 30.300 -0.007 0.000 0.869 102 R HN 0.187 nan 8.270 nan 0.000 0.445 103 R N -0.699 119.800 120.500 -0.002 0.000 2.320 103 R HA 0.089 5.120 4.340 1.151 0.000 0.211 103 R C 0.826 177.131 176.300 0.008 0.000 0.931 103 R CA 0.476 56.581 56.100 0.009 0.000 1.071 103 R CB 0.557 30.872 30.300 0.025 0.000 1.025 103 R HN 0.379 nan 8.270 nan 0.000 0.495 104 G N 1.061 109.860 108.800 -0.002 0.000 2.198 104 G HA2 -0.278 4.372 3.960 1.151 0.000 0.257 104 G HA3 -0.278 4.372 3.960 1.151 0.000 0.257 104 G C 0.023 174.924 174.900 0.002 0.000 1.042 104 G CA 0.757 45.856 45.100 -0.001 0.000 0.791 104 G HN 0.388 nan 8.290 nan 0.000 0.502 105 T N -1.793 112.762 114.554 0.001 0.000 2.671 105 T HA 0.638 5.678 4.350 1.151 0.000 0.300 105 T C -1.926 172.781 174.700 0.012 0.000 1.238 105 T CA 0.463 62.568 62.100 0.008 0.000 1.020 105 T CB 2.356 71.234 68.868 0.017 0.000 1.503 105 T HN 0.279 nan 8.240 nan 0.000 0.497 106 D N -0.186 120.229 120.400 0.025 0.000 2.713 106 D HA 0.382 5.712 4.640 1.151 0.000 0.306 106 D C -0.972 175.358 176.300 0.050 0.000 1.299 106 D CA -0.522 53.515 54.000 0.063 0.000 0.823 106 D CB 1.299 42.149 40.800 0.083 0.000 1.353 106 D HN 0.434 nan 8.370 nan 0.000 0.447 107 I N 2.110 122.742 120.570 0.103 0.000 2.648 107 I HA 0.062 4.922 4.170 1.151 0.000 0.284 107 I C 1.283 177.406 176.117 0.010 0.000 1.153 107 I CA 0.515 61.844 61.300 0.048 0.000 1.426 107 I CB 0.489 38.544 38.000 0.092 0.000 1.381 107 I HN 0.370 nan 8.210 nan 0.000 0.571 108 D N 4.228 124.601 120.400 -0.045 0.000 2.259 108 D HA 0.197 5.527 4.640 1.151 0.000 0.216 108 D C 0.459 176.743 176.300 -0.026 0.000 0.961 108 D CA 0.812 54.791 54.000 -0.035 0.000 0.878 108 D CB 0.843 41.607 40.800 -0.060 0.000 1.009 108 D HN 0.620 nan 8.370 nan 0.000 0.490 109 A N 0.227 123.020 122.820 -0.045 0.000 2.572 109 A HA 0.581 5.591 4.320 1.151 0.000 0.295 109 A C -1.388 176.152 177.584 -0.074 0.000 1.072 109 A CA -0.502 51.512 52.037 -0.038 0.000 0.691 109 A CB 2.083 21.070 19.000 -0.022 0.000 1.291 109 A HN -0.103 nan 8.150 nan 0.000 0.404 110 V N 2.177 122.050 119.914 -0.068 0.000 2.524 110 V HA 0.443 5.254 4.120 1.151 0.000 0.297 110 V C -0.812 175.275 176.094 -0.011 0.000 1.035 110 V CA -0.193 62.040 62.300 -0.111 0.000 0.867 110 V CB 1.341 33.026 31.823 -0.229 0.000 1.004 110 V HN 0.732 nan 8.190 nan 0.000 0.426 111 L N 4.094 125.325 121.223 0.013 0.000 2.305 111 L HA 0.606 5.637 4.340 1.151 0.000 0.284 111 L C 0.094 177.046 176.870 0.137 0.000 1.013 111 L CA -0.340 54.569 54.840 0.115 0.000 0.819 111 L CB 1.969 44.152 42.059 0.206 0.000 1.227 111 L HN 0.671 nan 8.230 nan 0.000 0.417 112 E N 3.245 123.567 120.200 0.204 0.000 2.174 112 E HA 0.276 5.316 4.350 1.151 0.000 0.282 112 E C -1.360 175.489 176.600 0.415 0.000 0.992 112 E CA -0.748 55.794 56.400 0.236 0.000 0.803 112 E CB 0.939 30.749 29.700 0.185 0.000 1.090 112 E HN 0.267 nan 8.360 nan 0.000 0.396 113 F N 4.190 124.169 119.950 0.049 0.000 2.368 113 F HA 0.262 5.483 4.527 1.158 0.000 0.362 113 F C 0.874 176.685 175.800 0.018 0.000 1.137 113 F CA -0.720 57.296 58.000 0.027 0.000 1.161 113 F CB 0.505 39.514 39.000 0.015 0.000 1.265 113 F HN 0.363 nan 8.300 nan 0.000 0.530 114 R N 3.456 124.040 120.500 0.140 0.000 2.216 114 R HA 0.603 5.633 4.340 1.151 0.000 0.332 114 R C -1.670 174.651 176.300 0.035 0.000 1.056 114 R CA -0.057 56.092 56.100 0.080 0.000 0.901 114 R CB 0.509 30.844 30.300 0.059 0.000 1.039 114 R HN 0.425 nan 8.270 nan 0.000 0.456 115 V N 3.807 123.740 119.914 0.032 0.000 2.711 115 V HA 0.150 4.961 4.120 1.151 0.000 0.304 115 V C -0.177 175.922 176.094 0.009 0.000 1.097 115 V CA -1.032 61.275 62.300 0.011 0.000 0.906 115 V CB 1.920 33.750 31.823 0.011 0.000 1.015 115 V HN 0.974 nan 8.190 nan 0.000 0.427 116 S N 2.228 117.933 115.700 0.008 0.000 2.573 116 S HA 0.120 5.281 4.470 1.151 0.000 0.277 116 S C 0.975 175.579 174.600 0.006 0.000 1.346 116 S CA 0.311 58.517 58.200 0.011 0.000 1.034 116 S CB 1.080 64.286 63.200 0.010 0.000 0.879 116 S HN 0.895 nan 8.310 nan 0.000 0.528 117 E N 0.818 121.024 120.200 0.010 0.000 2.153 117 E HA -0.190 4.851 4.350 1.151 0.000 0.194 117 E C 1.333 177.936 176.600 0.005 0.000 0.988 117 E CA 1.372 57.777 56.400 0.007 0.000 0.811 117 E CB -0.070 29.639 29.700 0.016 0.000 0.746 117 E HN 0.814 nan 8.360 nan 0.000 0.466 118 E N -0.096 120.108 120.200 0.007 0.000 2.077 118 E HA -0.149 4.891 4.350 1.151 0.000 0.193 118 E C 2.099 178.701 176.600 0.004 0.000 0.989 118 E CA 1.002 57.405 56.400 0.006 0.000 0.800 118 E CB -0.281 29.423 29.700 0.006 0.000 0.746 118 E HN 0.103 nan 8.360 nan 0.000 0.452 119 V N 1.041 120.957 119.914 0.002 0.000 2.295 119 V HA -0.244 4.566 4.120 1.151 0.000 0.246 119 V C 2.283 178.377 176.094 0.001 0.000 1.049 119 V CA 1.488 63.789 62.300 0.001 0.000 1.024 119 V CB -0.622 31.201 31.823 -0.000 0.000 0.648 119 V HN 0.222 nan 8.190 nan 0.000 0.447 120 L N -0.606 120.616 121.223 -0.002 0.000 1.990 120 L HA -0.250 4.780 4.340 1.151 0.000 0.213 120 L C 2.495 179.364 176.870 -0.002 0.000 1.072 120 L CA 1.771 56.607 54.840 -0.007 0.000 0.755 120 L CB -0.696 41.351 42.059 -0.020 0.000 0.889 120 L HN 0.301 nan 8.230 nan 0.000 0.432 121 L N -0.202 121.021 121.223 -0.000 0.000 2.012 121 L HA -0.232 4.798 4.340 1.151 0.000 0.210 121 L C 2.744 179.616 176.870 0.004 0.000 1.073 121 L CA 1.870 56.712 54.840 0.003 0.000 0.748 121 L CB -0.719 41.343 42.059 0.004 0.000 0.891 121 L HN 0.433 nan 8.230 nan 0.000 0.431 122 E N 0.204 120.406 120.200 0.004 0.000 2.110 122 E HA -0.238 4.802 4.350 1.151 0.000 0.193 122 E C 2.220 178.823 176.600 0.005 0.000 0.988 122 E CA 0.947 57.349 56.400 0.004 0.000 0.804 122 E CB -0.265 29.437 29.700 0.004 0.000 0.745 122 E HN 0.384 nan 8.360 nan 0.000 0.458 123 R N 0.579 121.082 120.500 0.005 0.000 2.073 123 R HA -0.033 4.997 4.340 1.151 0.000 0.234 123 R C 2.568 178.873 176.300 0.008 0.000 1.134 123 R CA 1.616 57.720 56.100 0.008 0.000 0.952 123 R CB -0.429 29.878 30.300 0.010 0.000 0.850 123 R HN 0.235 nan 8.270 nan 0.000 0.433 124 L N 0.483 121.710 121.223 0.006 0.000 2.056 124 L HA -0.162 4.868 4.340 1.151 0.000 0.207 124 L C 2.266 179.140 176.870 0.007 0.000 1.078 124 L CA 1.064 55.908 54.840 0.007 0.000 0.749 124 L CB -0.320 41.742 42.059 0.005 0.000 0.901 124 L HN -0.007 nan 8.230 nan 0.000 0.433 125 K N 0.631 121.035 120.400 0.006 0.000 2.097 125 K HA -0.085 4.926 4.320 1.151 0.000 0.206 125 K C 2.017 178.620 176.600 0.006 0.000 1.049 125 K CA 1.280 57.570 56.287 0.006 0.000 0.933 125 K CB -1.079 31.424 32.500 0.005 0.000 0.717 125 K HN 0.315 nan 8.250 nan 0.000 0.442 126 G N -0.020 108.783 108.800 0.006 0.000 2.448 126 G HA2 -0.233 4.417 3.960 1.151 0.000 0.218 126 G HA3 -0.233 4.417 3.960 1.151 0.000 0.218 126 G C 1.679 176.583 174.900 0.007 0.000 1.135 126 G CA 0.509 45.613 45.100 0.006 0.000 0.784 126 G HN 0.271 nan 8.290 nan 0.000 0.543 127 R N 0.073 120.578 120.500 0.008 0.000 2.057 127 R HA 0.114 5.145 4.340 1.151 0.000 0.229 127 R C 1.910 178.215 176.300 0.009 0.000 1.136 127 R CA 1.208 57.314 56.100 0.009 0.000 0.952 127 R CB -0.472 29.835 30.300 0.011 0.000 0.848 127 R HN 0.396 nan 8.270 nan 0.000 0.430 128 G N 1.088 109.893 108.800 0.008 0.000 2.198 128 G HA2 -0.346 4.305 3.960 1.151 0.000 0.260 128 G HA3 -0.346 4.305 3.960 1.151 0.000 0.260 128 G C -0.027 174.878 174.900 0.009 0.000 1.025 128 G CA 0.602 45.706 45.100 0.008 0.000 0.769 128 G HN 0.450 nan 8.290 nan 0.000 0.507 129 R N -0.433 120.074 120.500 0.011 0.000 2.726 129 R HA 0.557 5.587 4.340 1.151 0.000 0.272 129 R C 2.101 178.408 176.300 0.012 0.000 1.097 129 R CA 0.436 56.543 56.100 0.013 0.000 1.198 129 R CB 0.105 30.416 30.300 0.017 0.000 1.114 129 R HN 0.512 nan 8.270 nan 0.000 0.550 130 A N 1.517 124.344 122.820 0.012 0.000 1.948 130 A HA -0.211 4.800 4.320 1.151 0.000 0.220 130 A C 1.225 178.815 177.584 0.009 0.000 1.177 130 A CA 2.034 54.077 52.037 0.010 0.000 0.636 130 A CB -0.529 18.477 19.000 0.010 0.000 0.815 130 A HN 0.900 nan 8.150 nan 0.000 0.449 131 D N -0.333 120.075 120.400 0.013 0.000 2.349 131 D HA -0.012 5.318 4.640 1.151 0.000 0.224 131 D C -0.461 175.846 176.300 0.013 0.000 1.029 131 D CA 0.231 54.238 54.000 0.013 0.000 0.879 131 D CB -0.417 40.393 40.800 0.018 0.000 0.906 131 D HN 0.261 nan 8.370 nan 0.000 0.528 132 D N 1.401 121.808 120.400 0.011 0.000 3.038 132 D HA 0.044 5.374 4.640 1.151 0.000 0.243 132 D C 0.398 176.703 176.300 0.008 0.000 1.245 132 D CA 0.172 54.178 54.000 0.010 0.000 0.871 132 D CB -0.069 40.737 40.800 0.010 0.000 1.089 132 D HN 0.304 nan 8.370 nan 0.000 0.464 133 T N -3.307 111.251 114.554 0.007 0.000 2.943 133 T HA 0.190 5.230 4.350 1.151 0.000 0.284 133 T C 1.114 175.818 174.700 0.007 0.000 1.015 133 T CA -0.807 61.296 62.100 0.006 0.000 1.042 133 T CB 2.290 71.160 68.868 0.004 0.000 1.055 133 T HN -0.264 nan 8.240 nan 0.000 0.500 134 D N 0.969 121.373 120.400 0.006 0.000 2.116 134 D HA -0.137 5.193 4.640 1.151 0.000 0.193 134 D C 1.439 177.744 176.300 0.008 0.000 0.998 134 D CA 1.513 55.517 54.000 0.007 0.000 0.836 134 D CB -0.101 40.703 40.800 0.006 0.000 0.951 134 D HN 0.628 nan 8.370 nan 0.000 0.449 135 D N -0.030 120.374 120.400 0.007 0.000 2.149 135 D HA -0.058 5.272 4.640 1.151 0.000 0.201 135 D C 2.336 178.642 176.300 0.009 0.000 0.972 135 D CA 0.249 54.253 54.000 0.007 0.000 0.835 135 D CB -0.143 40.659 40.800 0.004 0.000 0.966 135 D HN 0.087 nan 8.370 nan 0.000 0.476 136 V N 1.194 121.114 119.914 0.009 0.000 2.379 136 V HA -0.162 4.648 4.120 1.151 0.000 0.245 136 V C 2.501 178.605 176.094 0.017 0.000 1.044 136 V CA 0.920 63.227 62.300 0.012 0.000 1.036 136 V CB -0.248 31.581 31.823 0.009 0.000 0.664 136 V HN 0.147 nan 8.190 nan 0.000 0.453 137 I N -0.485 120.095 120.570 0.016 0.000 2.179 137 I HA -0.244 4.616 4.170 1.151 0.000 0.242 137 I C 2.417 178.547 176.117 0.023 0.000 1.088 137 I CA 1.279 62.589 61.300 0.017 0.000 1.357 137 I CB -0.369 37.639 38.000 0.012 0.000 1.051 137 I HN 0.308 nan 8.210 nan 0.000 0.409 138 L N 1.413 122.648 121.223 0.021 0.000 1.990 138 L HA -0.296 4.734 4.340 1.151 0.000 0.213 138 L C 2.144 179.033 176.870 0.032 0.000 1.072 138 L CA 2.185 57.039 54.840 0.025 0.000 0.755 138 L CB -1.097 40.974 42.059 0.020 0.000 0.889 138 L HN 0.254 nan 8.230 nan 0.000 0.432 139 N N -0.495 118.222 118.700 0.028 0.000 2.104 139 N HA -0.213 5.217 4.740 1.151 0.000 0.190 139 N C 2.004 177.542 175.510 0.047 0.000 1.024 139 N CA 1.660 54.730 53.050 0.033 0.000 0.853 139 N CB -0.092 38.411 38.487 0.026 0.000 1.008 139 N HN 0.337 nan 8.380 nan 0.000 0.424 140 R N -0.806 119.723 120.500 0.048 0.000 2.096 140 R HA -0.043 4.987 4.340 1.151 0.000 0.235 140 R C 1.991 178.348 176.300 0.094 0.000 1.127 140 R CA 1.291 57.429 56.100 0.064 0.000 0.968 140 R CB -0.159 30.170 30.300 0.048 0.000 0.861 140 R HN 0.306 nan 8.270 nan 0.000 0.440 141 M N 0.752 120.399 119.600 0.078 0.000 2.117 141 M HA -0.144 5.027 4.480 1.151 0.000 0.262 141 M C 1.819 178.200 176.300 0.135 0.000 1.065 141 M CA 1.724 57.088 55.300 0.106 0.000 1.114 141 M CB -0.597 32.042 32.600 0.066 0.000 1.361 141 M HN 0.043 nan 8.290 nan 0.000 0.408 142 K N -0.394 120.058 120.400 0.087 0.000 2.057 142 K HA -0.065 4.946 4.320 1.151 0.000 0.206 142 K C 2.062 178.701 176.600 0.064 0.000 1.050 142 K CA 1.034 57.361 56.287 0.067 0.000 0.935 142 K CB -0.324 32.202 32.500 0.044 0.000 0.715 142 K HN 0.094 nan 8.250 nan 0.000 0.439 143 V N 0.962 120.920 119.914 0.073 0.000 2.282 143 V HA -0.310 4.500 4.120 1.151 0.000 0.249 143 V C 2.105 178.243 176.094 0.074 0.000 1.057 143 V CA 1.959 64.298 62.300 0.065 0.000 1.032 143 V CB -0.572 31.295 31.823 0.073 0.000 0.645 143 V HN 0.287 nan 8.190 nan 0.000 0.447 144 Y N 1.112 121.421 120.300 0.015 0.000 2.097 144 Y HA -0.276 4.963 4.550 1.148 0.000 0.282 144 Y C 2.831 178.740 175.900 0.015 0.000 1.152 144 Y CA 2.418 60.528 58.100 0.017 0.000 1.136 144 Y CB -0.385 38.090 38.460 0.024 0.000 0.975 144 Y HN 0.077 nan 8.280 nan 0.000 0.498 145 R N 0.068 120.578 120.500 0.017 0.000 2.091 145 R HA -0.178 4.852 4.340 1.151 0.000 0.238 145 R C 1.622 177.854 176.300 -0.114 0.000 1.136 145 R CA 2.198 58.259 56.100 -0.065 0.000 0.959 145 R CB -0.386 29.939 30.300 0.042 0.000 0.856 145 R HN 0.368 nan 8.270 nan 0.000 0.437 146 D N -0.157 120.204 120.400 -0.065 0.000 2.137 146 D HA -0.095 5.235 4.640 1.151 0.000 0.202 146 D C 1.770 178.017 176.300 -0.089 0.000 0.970 146 D CA 1.132 55.097 54.000 -0.059 0.000 0.837 146 D CB 0.069 40.853 40.800 -0.026 0.000 0.981 146 D HN 0.329 nan 8.370 nan 0.000 0.475 147 E N -0.435 119.703 120.200 -0.104 0.000 2.206 147 E HA 0.065 5.105 4.350 1.151 0.000 0.195 147 E C 1.862 178.367 176.600 -0.157 0.000 0.935 147 E CA 0.650 56.987 56.400 -0.105 0.000 0.875 147 E CB 0.060 29.720 29.700 -0.067 0.000 0.841 147 E HN 0.155 nan 8.360 nan 0.000 0.477 148 T N 1.342 115.755 114.554 -0.234 0.000 2.983 148 T HA 0.123 5.164 4.350 1.151 0.000 0.250 148 T C 2.052 176.513 174.700 -0.399 0.000 1.037 148 T CA 0.854 62.783 62.100 -0.284 0.000 1.142 148 T CB -0.034 68.702 68.868 -0.220 0.000 0.876 148 T HN 0.158 nan 8.240 nan 0.000 0.455 149 A N 2.339 124.787 122.820 -0.620 0.000 1.978 149 A HA -0.017 4.993 4.320 1.151 0.000 0.220 149 A C -0.004 177.481 177.584 -0.166 0.000 1.170 149 A CA 1.221 53.002 52.037 -0.428 0.000 0.636 149 A CB -1.593 17.186 19.000 -0.368 0.000 0.810 149 A HN 0.362 nan 8.150 nan 0.000 0.448 150 P HA -0.121 nan 4.420 nan 0.000 0.221 150 P C 1.209 178.493 177.300 -0.027 0.000 1.145 150 P CA 0.682 63.739 63.100 -0.070 0.000 0.795 150 P CB -0.119 31.530 31.700 -0.084 0.000 0.775 151 L N -1.642 119.562 121.223 -0.032 0.000 2.191 151 L HA -0.145 4.885 4.340 1.151 0.000 0.212 151 L C 2.192 179.176 176.870 0.191 0.000 1.103 151 L CA 0.984 55.864 54.840 0.068 0.000 0.769 151 L CB -0.800 41.327 42.059 0.114 0.000 0.908 151 L HN 0.027 nan 8.230 nan 0.000 0.438 152 L N -0.628 120.669 121.223 0.122 0.000 2.079 152 L HA -0.224 4.806 4.340 1.151 0.000 0.210 152 L C 2.519 179.459 176.870 0.117 0.000 1.081 152 L CA 1.078 56.000 54.840 0.136 0.000 0.752 152 L CB -0.434 41.682 42.059 0.095 0.000 0.896 152 L HN 0.201 nan 8.230 nan 0.000 0.433 153 E N -0.581 119.665 120.200 0.077 0.000 2.072 153 E HA -0.210 4.830 4.350 1.151 0.000 0.190 153 E C 1.978 178.604 176.600 0.043 0.000 0.982 153 E CA 0.970 57.400 56.400 0.049 0.000 0.803 153 E CB -0.316 29.399 29.700 0.025 0.000 0.755 153 E HN 0.388 nan 8.360 nan 0.000 0.453 154 Y N -0.696 119.544 120.300 -0.101 0.000 2.165 154 Y HA -0.257 4.981 4.550 1.146 0.000 0.286 154 Y C 0.943 176.701 175.900 -0.237 0.000 1.155 154 Y CA 1.665 59.626 58.100 -0.232 0.000 1.164 154 Y CB -0.069 38.151 38.460 -0.400 0.000 0.978 154 Y HN 0.100 nan 8.280 nan 0.000 0.513 155 Y N 1.466 121.841 120.300 0.126 0.000 2.583 155 Y HA 0.167 5.410 4.550 1.155 0.000 0.294 155 Y C 1.990 177.897 175.900 0.011 0.000 1.170 155 Y CA -0.234 57.898 58.100 0.054 0.000 1.265 155 Y CB -0.494 38.044 38.460 0.129 0.000 1.119 155 Y HN 0.173 nan 8.280 nan 0.000 0.522 156 R N -0.353 120.207 120.500 0.101 0.000 2.139 156 R HA -0.200 4.831 4.340 1.151 0.000 0.243 156 R C 0.471 176.803 176.300 0.053 0.000 1.145 156 R CA 2.159 58.299 56.100 0.068 0.000 0.976 156 R CB -0.328 29.987 30.300 0.025 0.000 0.866 156 R HN 0.185 nan 8.270 nan 0.000 0.449 157 D N 0.549 120.970 120.400 0.036 0.000 2.317 157 D HA -0.066 5.264 4.640 1.151 0.000 0.211 157 D C 1.127 177.454 176.300 0.045 0.000 0.966 157 D CA 0.954 54.970 54.000 0.026 0.000 0.876 157 D CB 0.203 41.002 40.800 -0.001 0.000 0.927 157 D HN 0.482 nan 8.370 nan 0.000 0.519 158 Q N -0.453 119.395 119.800 0.079 0.000 2.189 158 Q HA 0.172 5.202 4.340 1.151 0.000 0.223 158 Q C -0.038 175.994 176.000 0.054 0.000 0.828 158 Q CA -0.313 55.529 55.803 0.064 0.000 0.967 158 Q CB 1.113 29.898 28.738 0.078 0.000 1.139 158 Q HN 0.055 nan 8.270 nan 0.000 0.497 159 L N 1.658 122.927 121.223 0.076 0.000 2.367 159 L HA 0.240 5.270 4.340 1.151 0.000 0.275 159 L C -0.921 175.985 176.870 0.059 0.000 1.129 159 L CA 0.301 55.186 54.840 0.076 0.000 0.839 159 L CB 0.488 42.611 42.059 0.106 0.000 1.133 159 L HN -0.234 nan 8.230 nan 0.000 0.453 160 K N 3.546 123.983 120.400 0.060 0.000 2.345 160 K HA 0.459 5.469 4.320 1.151 0.000 0.255 160 K C -0.786 175.864 176.600 0.084 0.000 0.934 160 K CA -0.527 55.795 56.287 0.059 0.000 0.801 160 K CB 1.807 34.336 32.500 0.049 0.000 1.137 160 K HN 0.585 nan 8.250 nan 0.000 0.424 161 T N 1.578 116.176 114.554 0.073 0.000 2.799 161 T HA 0.363 5.403 4.350 1.151 0.000 0.286 161 T C -0.022 174.712 174.700 0.056 0.000 0.973 161 T CA -0.523 61.628 62.100 0.085 0.000 1.035 161 T CB 1.093 70.004 68.868 0.072 0.000 0.932 161 T HN 0.108 nan 8.240 nan 0.000 0.469 162 V N 3.213 123.162 119.914 0.058 0.000 2.459 162 V HA 0.252 5.063 4.120 1.151 0.000 0.295 162 V C 0.158 176.202 176.094 -0.083 0.000 1.029 162 V CA -0.962 61.312 62.300 -0.043 0.000 0.874 162 V CB 1.740 33.477 31.823 -0.143 0.000 0.985 162 V HN 0.824 nan 8.190 nan 0.000 0.438 163 D N 4.327 124.677 120.400 -0.083 0.000 2.367 163 D HA 0.232 5.562 4.640 1.151 0.000 0.255 163 D C 0.734 176.950 176.300 -0.140 0.000 1.300 163 D CA 0.127 54.080 54.000 -0.078 0.000 0.959 163 D CB 1.273 42.042 40.800 -0.051 0.000 1.064 163 D HN 0.658 nan 8.370 nan 0.000 0.509 164 A N 3.656 126.378 122.820 -0.163 0.000 2.415 164 A HA 0.243 5.254 4.320 1.151 0.000 0.248 164 A C 0.211 177.719 177.584 -0.128 0.000 1.299 164 A CA -0.337 51.547 52.037 -0.255 0.000 0.899 164 A CB 0.306 19.109 19.000 -0.327 0.000 0.997 164 A HN 0.350 nan 8.150 nan 0.000 0.506 165 V N 0.330 120.195 119.914 -0.081 0.000 2.347 165 V HA 0.736 5.547 4.120 1.151 0.000 0.280 165 V C 0.581 176.650 176.094 -0.043 0.000 1.021 165 V CA 0.505 62.778 62.300 -0.046 0.000 0.847 165 V CB 0.529 32.336 31.823 -0.027 0.000 0.990 165 V HN 0.775 nan 8.190 nan 0.000 0.444 166 G N 3.367 112.147 108.800 -0.034 0.000 2.343 166 G HA2 0.366 5.016 3.960 1.151 0.000 0.289 166 G HA3 0.366 5.016 3.960 1.151 0.000 0.289 166 G C -0.386 174.505 174.900 -0.016 0.000 1.295 166 G CA -0.111 44.974 45.100 -0.025 0.000 0.869 166 G HN 0.835 nan 8.290 nan 0.000 0.522 167 T N -1.358 113.192 114.554 -0.007 0.000 2.813 167 T HA 0.410 5.451 4.350 1.151 0.000 0.297 167 T C 1.900 176.605 174.700 0.009 0.000 1.036 167 T CA 0.500 62.601 62.100 0.002 0.000 1.044 167 T CB 0.935 69.808 68.868 0.008 0.000 0.993 167 T HN 0.524 nan 8.240 nan 0.000 0.535 168 M N 0.685 120.294 119.600 0.014 0.000 2.082 168 M HA -0.150 5.021 4.480 1.151 0.000 0.258 168 M C 1.815 178.154 176.300 0.066 0.000 1.069 168 M CA 1.989 57.304 55.300 0.025 0.000 1.102 168 M CB -0.586 32.017 32.600 0.004 0.000 1.336 168 M HN 0.683 nan 8.290 nan 0.000 0.404 169 D N 0.143 120.581 120.400 0.065 0.000 2.117 169 D HA -0.147 5.184 4.640 1.151 0.000 0.197 169 D C 1.862 178.236 176.300 0.123 0.000 0.987 169 D CA 1.283 55.356 54.000 0.122 0.000 0.829 169 D CB -0.317 40.531 40.800 0.080 0.000 0.961 169 D HN 0.441 nan 8.370 nan 0.000 0.460 170 E N 0.024 120.257 120.200 0.056 0.000 2.058 170 E HA -0.134 4.906 4.350 1.151 0.000 0.194 170 E C 2.245 178.846 176.600 0.003 0.000 0.997 170 E CA 0.839 57.251 56.400 0.020 0.000 0.801 170 E CB 0.087 29.785 29.700 -0.003 0.000 0.746 170 E HN 0.069 nan 8.360 nan 0.000 0.450 171 V N 0.866 120.779 119.914 -0.003 0.000 2.358 171 V HA -0.222 4.589 4.120 1.151 0.000 0.246 171 V C 1.968 178.064 176.094 0.004 0.000 1.047 171 V CA 1.500 63.758 62.300 -0.071 0.000 1.035 171 V CB -0.512 31.231 31.823 -0.133 0.000 0.658 171 V HN 0.251 nan 8.190 nan 0.000 0.452 172 F N 1.921 121.839 119.950 -0.053 0.000 2.091 172 F HA -0.245 4.969 4.527 1.144 0.000 0.299 172 F C 2.292 178.086 175.800 -0.011 0.000 1.103 172 F CA 1.552 59.547 58.000 -0.008 0.000 1.228 172 F CB -0.750 38.255 39.000 0.009 0.000 0.984 172 F HN 0.090 nan 8.300 nan 0.000 0.477 173 A N 0.233 122.996 122.820 -0.094 0.000 1.933 173 A HA -0.162 4.848 4.320 1.151 0.000 0.218 173 A C 2.341 179.830 177.584 -0.158 0.000 1.175 173 A CA 1.591 53.513 52.037 -0.192 0.000 0.628 173 A CB -0.643 18.310 19.000 -0.079 0.000 0.814 173 A HN 0.469 nan 8.150 nan 0.000 0.444 174 R N -0.532 119.904 120.500 -0.107 0.000 2.075 174 R HA -0.010 5.021 4.340 1.151 0.000 0.232 174 R C 2.481 178.725 176.300 -0.094 0.000 1.126 174 R CA 1.130 57.172 56.100 -0.098 0.000 0.963 174 R CB -0.432 29.806 30.300 -0.103 0.000 0.858 174 R HN 0.492 nan 8.270 nan 0.000 0.435 175 A N 1.218 123.983 122.820 -0.092 0.000 1.902 175 A HA -0.122 4.888 4.320 1.151 0.000 0.217 175 A C 2.152 179.699 177.584 -0.061 0.000 1.181 175 A CA 1.159 53.189 52.037 -0.012 0.000 0.623 175 A CB -0.509 18.562 19.000 0.119 0.000 0.818 175 A HN 0.168 nan 8.150 nan 0.000 0.443 176 L N -1.080 120.027 121.223 -0.193 0.000 2.046 176 L HA -0.180 4.851 4.340 1.151 0.000 0.208 176 L C 2.845 179.639 176.870 -0.128 0.000 1.077 176 L CA 1.362 56.074 54.840 -0.214 0.000 0.747 176 L CB -0.491 41.333 42.059 -0.392 0.000 0.896 176 L HN 0.342 nan 8.230 nan 0.000 0.432 177 R N 0.027 120.459 120.500 -0.113 0.000 2.096 177 R HA -0.137 4.893 4.340 1.151 0.000 0.235 177 R C 2.398 178.671 176.300 -0.046 0.000 1.127 177 R CA 1.327 57.383 56.100 -0.072 0.000 0.968 177 R CB -0.509 29.754 30.300 -0.063 0.000 0.861 177 R HN 0.359 nan 8.270 nan 0.000 0.440 178 A N 1.032 123.831 122.820 -0.035 0.000 1.972 178 A HA -0.080 4.931 4.320 1.151 0.000 0.219 178 A C 1.970 179.551 177.584 -0.005 0.000 1.169 178 A CA 1.036 53.069 52.037 -0.008 0.000 0.635 178 A CB -0.294 18.717 19.000 0.018 0.000 0.810 178 A HN 0.193 nan 8.150 nan 0.000 0.446 179 L N -1.041 120.172 121.223 -0.016 0.000 2.591 179 L HA 0.180 5.210 4.340 1.151 0.000 0.228 179 L C 1.568 178.422 176.870 -0.027 0.000 1.133 179 L CA 0.418 55.248 54.840 -0.017 0.000 0.880 179 L CB -0.300 41.748 42.059 -0.018 0.000 1.033 179 L HN 0.556 nan 8.230 nan 0.000 0.450 180 G N 0.436 109.217 108.800 -0.032 0.000 2.198 180 G HA2 -0.241 4.409 3.960 1.151 0.000 0.260 180 G HA3 -0.241 4.409 3.960 1.151 0.000 0.260 180 G C 0.254 175.128 174.900 -0.043 0.000 1.025 180 G CA 0.299 45.378 45.100 -0.034 0.000 0.769 180 G HN 0.229 nan 8.290 nan 0.000 0.507 181 K N 0.000 120.365 120.400 -0.059 0.000 2.780 181 K HA 0.000 5.010 4.320 1.151 0.000 0.191 181 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 181 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543