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 3m7a_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXXXGTK TAAEAAAPAV HPVSGLQIVP DATA SEQUENCE VTVTGTSGRH VFRSELARTS AEQAKGLXFR TELGDEEGXI FLRNPPDXAT DATA SEQUENCE FWXRNTVIPL DIIFVGLDRR VXNIAANAVP YDETPLPAAG PTLAVLEING DATA SEQUENCE GLAARLGIKP GDKVEW 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.887 174.900 -0.021 0.000 0.946 0 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 28 T N -1.296 113.238 114.554 -0.033 0.000 2.928 28 T HA 0.325 4.675 4.350 -0.000 0.000 0.305 28 T C 0.373 175.054 174.700 -0.031 0.000 1.035 28 T CA -0.101 61.981 62.100 -0.030 0.000 1.145 28 T CB 1.218 70.067 68.868 -0.032 0.000 0.963 28 T HN 0.651 nan 8.240 nan 0.000 0.545 29 K N 2.832 123.216 120.400 -0.025 0.000 2.338 29 K HA 0.155 4.475 4.320 -0.000 0.000 0.290 29 K C -0.384 176.201 176.600 -0.026 0.000 1.069 29 K CA -0.350 55.923 56.287 -0.024 0.000 0.941 29 K CB 0.028 32.517 32.500 -0.017 0.000 1.023 29 K HN 0.698 nan 8.250 nan 0.000 0.477 30 T N 3.933 118.468 114.554 -0.032 0.000 2.737 30 T HA 0.129 4.479 4.350 -0.000 0.000 0.296 30 T C 1.370 176.055 174.700 -0.025 0.000 0.922 30 T CA -0.244 61.834 62.100 -0.035 0.000 1.079 30 T CB 1.461 70.298 68.868 -0.052 0.000 0.892 30 T HN 0.706 nan 8.240 nan 0.000 0.514 31 A N 3.790 126.598 122.820 -0.020 0.000 1.917 31 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 31 A C 2.525 180.104 177.584 -0.008 0.000 1.182 31 A CA 1.836 53.866 52.037 -0.012 0.000 0.633 31 A CB -0.959 18.035 19.000 -0.010 0.000 0.819 31 A HN 0.916 nan 8.150 nan 0.000 0.448 32 A N -0.613 122.199 122.820 -0.013 0.000 1.972 32 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 32 A C 2.004 179.589 177.584 0.003 0.000 1.169 32 A CA 1.813 53.847 52.037 -0.005 0.000 0.635 32 A CB -0.460 18.531 19.000 -0.016 0.000 0.810 32 A HN 0.716 nan 8.150 nan 0.000 0.446 33 E N -0.318 119.878 120.200 -0.006 0.000 2.072 33 E HA -0.039 4.310 4.350 -0.000 0.000 0.190 33 E C 1.973 178.580 176.600 0.011 0.000 0.982 33 E CA 0.889 57.291 56.400 0.004 0.000 0.803 33 E CB -0.191 29.504 29.700 -0.008 0.000 0.755 33 E HN 0.535 nan 8.360 nan 0.000 0.453 34 A N 0.899 123.722 122.820 0.004 0.000 2.072 34 A HA 0.336 4.655 4.320 -0.000 0.000 0.216 34 A C 1.230 178.820 177.584 0.010 0.000 1.156 34 A CA 0.563 52.603 52.037 0.005 0.000 0.701 34 A CB -0.208 18.792 19.000 -0.001 0.000 0.816 34 A HN 0.318 nan 8.150 nan 0.000 0.458 35 A N 0.350 123.177 122.820 0.011 0.000 2.498 35 A HA 0.529 4.849 4.320 -0.000 0.000 0.239 35 A C 0.875 178.471 177.584 0.020 0.000 1.068 35 A CA 0.133 52.178 52.037 0.013 0.000 0.766 35 A CB -0.356 18.652 19.000 0.012 0.000 1.003 35 A HN 1.345 nan 8.150 nan 0.000 0.497 36 A N 3.817 126.648 122.820 0.018 0.000 2.507 36 A HA 0.487 4.807 4.320 -0.000 0.000 0.235 36 A C -1.896 175.704 177.584 0.027 0.000 1.070 36 A CA -0.731 51.319 52.037 0.021 0.000 0.768 36 A CB -0.864 18.146 19.000 0.017 0.000 1.011 36 A HN 0.713 nan 8.150 nan 0.000 0.502 37 P HA 0.363 nan 4.420 nan 0.000 0.268 37 P C -0.110 177.208 177.300 0.029 0.000 1.208 37 P CA 0.682 63.804 63.100 0.037 0.000 0.777 37 P CB 0.702 32.426 31.700 0.039 0.000 0.875 38 A N 1.525 124.365 122.820 0.032 0.000 2.486 38 A HA 0.771 5.091 4.320 -0.000 0.000 0.277 38 A C -1.281 176.323 177.584 0.033 0.000 1.282 38 A CA -0.506 51.546 52.037 0.026 0.000 0.784 38 A CB 0.965 19.976 19.000 0.020 0.000 1.350 38 A HN 0.292 nan 8.150 nan 0.000 0.454 39 V N 1.057 120.988 119.914 0.029 0.000 2.588 39 V HA 0.332 4.452 4.120 -0.000 0.000 0.304 39 V C -0.423 175.703 176.094 0.052 0.000 1.042 39 V CA -0.633 61.693 62.300 0.044 0.000 0.877 39 V CB 1.516 33.357 31.823 0.030 0.000 0.996 39 V HN 0.902 nan 8.190 nan 0.000 0.425 40 H N 7.489 126.557 119.070 -0.003 0.000 2.722 40 H HA 0.219 4.774 4.556 -0.000 0.000 0.328 40 H C -1.657 173.671 175.328 -0.000 0.000 1.067 40 H CA -1.394 54.653 56.048 -0.002 0.000 1.447 40 H CB 2.308 32.065 29.762 -0.008 0.000 1.469 40 H HN 0.394 nan 8.280 nan 0.000 0.544 41 P HA -0.082 nan 4.420 nan 0.000 0.229 41 P C 1.225 178.561 177.300 0.059 0.000 1.160 41 P CA 0.425 63.487 63.100 -0.063 0.000 0.777 41 P CB 0.748 32.369 31.700 -0.130 0.000 0.814 42 V N 0.925 120.983 119.914 0.240 0.000 2.436 42 V HA -0.081 4.039 4.120 -0.000 0.000 0.240 42 V C 2.734 178.932 176.094 0.174 0.000 1.040 42 V CA 2.239 64.673 62.300 0.225 0.000 1.052 42 V CB -1.177 30.810 31.823 0.274 0.000 0.707 42 V HN 0.256 nan 8.190 nan 0.000 0.469 43 S N -0.050 115.775 115.700 0.208 0.000 2.503 43 S HA 0.217 4.687 4.470 -0.000 0.000 0.217 43 S C 1.798 176.428 174.600 0.049 0.000 0.999 43 S CA 0.851 59.077 58.200 0.044 0.000 0.914 43 S CB 0.510 63.643 63.200 -0.111 0.000 0.782 43 S HN 1.160 nan 8.310 nan 0.000 0.520 44 G N 1.228 110.086 108.800 0.096 0.000 2.196 44 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.268 44 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.268 44 G C 0.035 174.961 174.900 0.043 0.000 0.975 44 G CA 0.642 45.779 45.100 0.061 0.000 0.648 44 G HN 0.569 nan 8.290 nan 0.000 0.538 45 L N 0.277 121.518 121.223 0.030 0.000 2.452 45 L HA 0.313 4.652 4.340 -0.000 0.000 0.267 45 L C 1.240 178.125 176.870 0.026 0.000 1.188 45 L CA -0.476 54.360 54.840 -0.006 0.000 0.821 45 L CB 0.716 42.731 42.059 -0.074 0.000 1.102 45 L HN 0.337 nan 8.230 nan 0.000 0.470 46 Q N 1.892 121.696 119.800 0.008 0.000 2.361 46 Q HA 0.239 4.579 4.340 -0.000 0.000 0.276 46 Q C -0.954 175.061 176.000 0.025 0.000 1.022 46 Q CA 0.067 55.882 55.803 0.021 0.000 0.898 46 Q CB 0.698 29.444 28.738 0.014 0.000 1.246 46 Q HN 0.433 nan 8.270 nan 0.000 0.410 47 I N 4.683 125.281 120.570 0.047 0.000 2.354 47 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 47 I C -0.422 175.727 176.117 0.054 0.000 0.989 47 I CA -0.843 60.490 61.300 0.056 0.000 1.188 47 I CB 1.494 39.543 38.000 0.081 0.000 1.342 47 I HN 0.402 nan 8.210 nan 0.000 0.457 48 V N 4.571 124.521 119.914 0.060 0.000 2.914 48 V HA 0.708 4.828 4.120 -0.000 0.000 0.314 48 V C -2.768 173.386 176.094 0.101 0.000 1.084 48 V CA -2.455 59.892 62.300 0.079 0.000 0.963 48 V CB 1.836 33.715 31.823 0.093 0.000 1.025 48 V HN 0.465 nan 8.190 nan 0.000 0.432 49 P HA 0.365 nan 4.420 nan 0.000 0.276 49 P C -0.823 176.577 177.300 0.167 0.000 1.235 49 P CA -0.047 63.122 63.100 0.115 0.000 0.772 49 P CB 1.545 33.293 31.700 0.080 0.000 0.871 50 V N 3.547 123.583 119.914 0.204 0.000 2.540 50 V HA 0.485 4.605 4.120 -0.000 0.000 0.302 50 V C 0.538 176.792 176.094 0.267 0.000 1.035 50 V CA -0.418 62.046 62.300 0.273 0.000 0.873 50 V CB 2.025 34.019 31.823 0.285 0.000 0.992 50 V HN 0.714 nan 8.190 nan 0.000 0.428 51 T N 1.355 116.050 114.554 0.234 0.000 2.885 51 T HA 0.836 5.186 4.350 -0.000 0.000 0.285 51 T C -0.866 173.973 174.700 0.232 0.000 1.019 51 T CA -0.770 61.443 62.100 0.187 0.000 1.010 51 T CB 1.871 70.794 68.868 0.091 0.000 1.022 51 T HN 0.355 nan 8.240 nan 0.000 0.466 52 V N 2.470 122.535 119.914 0.252 0.000 2.525 52 V HA 0.624 4.743 4.120 -0.000 0.000 0.299 52 V C -0.308 175.915 176.094 0.215 0.000 1.034 52 V CA -0.649 61.808 62.300 0.262 0.000 0.863 52 V CB 1.768 33.800 31.823 0.348 0.000 0.999 52 V HN 1.184 nan 8.190 nan 0.000 0.423 53 T N 3.343 117.980 114.554 0.138 0.000 2.881 53 T HA 0.863 5.212 4.350 -0.000 0.000 0.290 53 T C 0.255 175.000 174.700 0.075 0.000 1.000 53 T CA -0.118 62.026 62.100 0.074 0.000 0.978 53 T CB 1.926 70.811 68.868 0.028 0.000 0.997 53 T HN 1.097 nan 8.240 nan 0.000 0.443 54 G N 0.910 109.749 108.800 0.065 0.000 2.578 54 G HA2 0.454 4.414 3.960 -0.000 0.000 0.302 54 G HA3 0.454 4.414 3.960 -0.000 0.000 0.302 54 G C 0.983 175.910 174.900 0.044 0.000 1.243 54 G CA 0.113 45.248 45.100 0.059 0.000 0.843 54 G HN 0.639 nan 8.290 nan 0.000 0.486 55 T N -1.309 113.273 114.554 0.047 0.000 2.833 55 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 55 T C 2.445 177.170 174.700 0.041 0.000 1.054 55 T CA 2.599 64.720 62.100 0.035 0.000 1.135 55 T CB -0.561 68.327 68.868 0.033 0.000 0.869 55 T HN 1.251 nan 8.240 nan 0.000 0.466 56 S N 0.719 116.466 115.700 0.078 0.000 2.515 56 S HA 0.432 4.902 4.470 -0.000 0.000 0.231 56 S C 1.366 175.986 174.600 0.034 0.000 0.987 56 S CA 0.319 58.582 58.200 0.105 0.000 0.936 56 S CB -0.873 62.460 63.200 0.223 0.000 0.766 56 S HN 1.410 nan 8.310 nan 0.000 0.528 57 G N 0.818 109.598 108.800 -0.032 0.000 2.337 57 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.197 57 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.197 57 G C -1.015 173.730 174.900 -0.257 0.000 1.238 57 G CA -0.550 44.460 45.100 -0.150 0.000 1.119 57 G HN 0.569 nan 8.290 nan 0.000 0.514 58 R N 0.519 120.794 120.500 -0.375 0.000 2.480 58 R HA 0.608 4.948 4.340 -0.000 0.000 0.306 58 R C -0.872 175.130 176.300 -0.497 0.000 0.958 58 R CA -0.736 55.178 56.100 -0.309 0.000 0.861 58 R CB 0.681 30.892 30.300 -0.147 0.000 1.171 58 R HN 0.705 nan 8.270 nan 0.000 0.445 59 H N 2.619 121.663 119.070 -0.043 0.000 2.569 59 H HA 0.445 5.001 4.556 -0.001 0.000 0.357 59 H C -0.788 174.381 175.328 -0.264 0.000 1.153 59 H CA -0.812 55.133 56.048 -0.171 0.000 1.193 59 H CB 2.312 32.019 29.762 -0.092 0.000 1.602 59 H HN 0.216 nan 8.280 nan 0.000 0.523 60 V N 3.478 123.144 119.914 -0.414 0.000 2.577 60 V HA 0.309 4.428 4.120 -0.000 0.000 0.303 60 V C -0.976 174.740 176.094 -0.630 0.000 1.042 60 V CA -0.712 61.390 62.300 -0.330 0.000 0.872 60 V CB 1.357 33.084 31.823 -0.159 0.000 0.998 60 V HN 0.494 nan 8.190 nan 0.000 0.423 61 F N 3.412 123.403 119.950 0.069 0.000 2.518 61 F HA 0.599 5.126 4.527 -0.001 0.000 0.323 61 F C 0.490 176.319 175.800 0.047 0.000 1.129 61 F CA -0.926 57.104 58.000 0.051 0.000 0.920 61 F CB 1.747 40.771 39.000 0.040 0.000 1.160 61 F HN 0.229 nan 8.300 nan 0.000 0.440 62 R N 2.236 122.846 120.500 0.183 0.000 2.291 62 R HA 0.365 4.705 4.340 -0.000 0.000 0.333 62 R C -0.768 175.613 176.300 0.136 0.000 1.082 62 R CA -0.216 55.963 56.100 0.131 0.000 0.948 62 R CB 0.632 30.987 30.300 0.092 0.000 1.009 62 R HN 0.512 nan 8.270 nan 0.000 0.460 63 S N 2.377 118.141 115.700 0.108 0.000 2.478 63 S HA 0.226 4.696 4.470 -0.000 0.000 0.312 63 S C -0.238 174.364 174.600 0.003 0.000 1.094 63 S CA -0.844 57.389 58.200 0.054 0.000 1.081 63 S CB 2.031 65.258 63.200 0.045 0.000 1.007 63 S HN 0.392 nan 8.310 nan 0.000 0.475 64 E N 1.401 121.574 120.200 -0.044 0.000 2.414 64 E HA 0.063 4.413 4.350 -0.000 0.000 0.263 64 E C -0.709 175.789 176.600 -0.169 0.000 1.000 64 E CA -0.180 56.157 56.400 -0.104 0.000 0.914 64 E CB 0.389 29.967 29.700 -0.204 0.000 0.948 64 E HN 0.246 nan 8.360 nan 0.000 0.444 65 L N 3.091 124.227 121.223 -0.146 0.000 2.262 65 L HA 0.407 4.747 4.340 -0.000 0.000 0.288 65 L C -0.899 175.843 176.870 -0.212 0.000 1.035 65 L CA -0.380 54.356 54.840 -0.173 0.000 0.820 65 L CB 0.684 42.688 42.059 -0.093 0.000 1.204 65 L HN 0.496 nan 8.230 nan 0.000 0.424 66 A N 5.628 128.249 122.820 -0.332 0.000 2.260 66 A HA 0.600 4.920 4.320 -0.000 0.000 0.314 66 A C 0.715 178.197 177.584 -0.170 0.000 1.257 66 A CA -0.479 51.372 52.037 -0.311 0.000 0.871 66 A CB 0.499 19.138 19.000 -0.601 0.000 1.166 66 A HN 0.926 nan 8.150 nan 0.000 0.522 67 R N 1.270 121.717 120.500 -0.089 0.000 2.215 67 R HA 0.075 4.415 4.340 -0.000 0.000 0.190 67 R C 1.040 177.338 176.300 -0.005 0.000 0.968 67 R CA 1.144 57.222 56.100 -0.036 0.000 1.122 67 R CB 0.141 30.425 30.300 -0.027 0.000 1.151 67 R HN 0.811 nan 8.270 nan 0.000 0.582 68 T N -1.522 113.027 114.554 -0.008 0.000 2.802 68 T HA 0.004 4.354 4.350 -0.000 0.000 0.305 68 T C 1.100 175.808 174.700 0.014 0.000 1.053 68 T CA 0.102 62.205 62.100 0.004 0.000 1.058 68 T CB 1.523 70.392 68.868 0.001 0.000 0.988 68 T HN 0.087 nan 8.240 nan 0.000 0.539 69 S N 1.098 116.805 115.700 0.012 0.000 2.374 69 S HA -0.154 4.315 4.470 -0.000 0.000 0.227 69 S C 2.320 176.927 174.600 0.012 0.000 1.037 69 S CA 1.508 59.713 58.200 0.008 0.000 1.024 69 S CB -1.177 62.020 63.200 -0.004 0.000 0.861 69 S HN 0.933 nan 8.310 nan 0.000 0.456 70 A N 0.720 123.548 122.820 0.013 0.000 1.930 70 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 70 A C 1.954 179.554 177.584 0.027 0.000 1.175 70 A CA 1.513 53.562 52.037 0.021 0.000 0.627 70 A CB -0.651 18.360 19.000 0.020 0.000 0.815 70 A HN 0.684 nan 8.150 nan 0.000 0.443 71 E N -0.259 119.947 120.200 0.011 0.000 2.077 71 E HA -0.231 4.118 4.350 -0.000 0.000 0.193 71 E C 2.247 178.856 176.600 0.014 0.000 0.989 71 E CA 1.472 57.865 56.400 -0.012 0.000 0.800 71 E CB -0.180 29.489 29.700 -0.052 0.000 0.746 71 E HN 0.725 nan 8.360 nan 0.000 0.452 72 Q N -0.169 119.675 119.800 0.073 0.000 2.172 72 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 72 Q C 2.125 178.240 176.000 0.192 0.000 0.964 72 Q CA 1.002 56.956 55.803 0.253 0.000 0.855 72 Q CB 0.006 28.904 28.738 0.267 0.000 0.918 72 Q HN 0.212 nan 8.270 nan 0.000 0.444 73 A N 1.284 124.148 122.820 0.073 0.000 2.014 73 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 73 A C 1.969 179.619 177.584 0.110 0.000 1.163 73 A CA 1.218 53.286 52.037 0.051 0.000 0.652 73 A CB -0.189 18.829 19.000 0.031 0.000 0.808 73 A HN 0.159 nan 8.150 nan 0.000 0.449 74 K N -1.071 119.391 120.400 0.103 0.000 2.137 74 K HA 0.196 4.515 4.320 -0.000 0.000 0.202 74 K C 1.429 178.084 176.600 0.092 0.000 1.052 74 K CA 0.948 57.288 56.287 0.089 0.000 0.961 74 K CB -0.407 32.141 32.500 0.080 0.000 0.741 74 K HN 0.511 nan 8.250 nan 0.000 0.452 75 G N 1.024 109.924 108.800 0.166 0.000 2.634 75 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.309 75 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.309 75 G C -0.025 174.921 174.900 0.076 0.000 1.265 75 G CA 0.483 45.746 45.100 0.271 0.000 0.998 75 G HN 0.263 nan 8.290 nan 0.000 0.551 79 R N 1.928 122.484 120.500 0.094 0.000 2.442 79 R HA 0.410 4.749 4.340 -0.000 0.000 0.291 79 R C 1.249 177.575 176.300 0.044 0.000 1.069 79 R CA 1.039 57.180 56.100 0.068 0.000 1.022 79 R CB 0.662 30.977 30.300 0.025 0.000 0.976 79 R HN 0.285 nan 8.270 nan 0.000 0.443 80 T N -0.540 114.048 114.554 0.056 0.000 3.069 80 T HA 0.272 4.622 4.350 -0.000 0.000 0.252 80 T C -0.158 174.560 174.700 0.030 0.000 1.053 80 T CA -0.077 62.049 62.100 0.043 0.000 0.964 80 T CB 0.025 68.925 68.868 0.055 0.000 1.005 80 T HN 0.574 nan 8.240 nan 0.000 0.532 81 E N 0.237 120.457 120.200 0.034 0.000 2.366 81 E HA 0.679 5.028 4.350 -0.000 0.000 0.278 81 E C -2.125 174.498 176.600 0.038 0.000 0.923 81 E CA -1.043 55.377 56.400 0.034 0.000 0.761 81 E CB 2.660 32.385 29.700 0.040 0.000 1.231 81 E HN 0.085 nan 8.360 nan 0.000 0.443 82 L N 0.672 121.915 121.223 0.034 0.000 2.641 82 L HA 0.507 4.847 4.340 -0.000 0.000 0.261 82 L C -0.711 176.187 176.870 0.046 0.000 0.926 82 L CA -0.063 54.802 54.840 0.042 0.000 0.917 82 L CB 1.984 44.055 42.059 0.019 0.000 1.361 82 L HN 0.669 nan 8.230 nan 0.000 0.417 83 G N 1.763 110.601 108.800 0.063 0.000 2.507 83 G HA2 0.275 4.235 3.960 -0.000 0.000 0.271 83 G HA3 0.275 4.235 3.960 -0.000 0.000 0.271 83 G C 0.125 175.080 174.900 0.092 0.000 1.189 83 G CA -0.239 44.900 45.100 0.066 0.000 0.859 83 G HN 0.747 nan 8.290 nan 0.000 0.542 84 D N 0.039 120.494 120.400 0.091 0.000 2.263 84 D HA -0.062 4.578 4.640 -0.000 0.000 0.208 84 D C 1.825 178.250 176.300 0.207 0.000 0.971 84 D CA 0.971 55.053 54.000 0.137 0.000 0.867 84 D CB 0.329 41.186 40.800 0.095 0.000 0.929 84 D HN 0.680 nan 8.370 nan 0.000 0.492 85 E N 0.122 120.402 120.200 0.133 0.000 2.444 85 E HA 0.111 4.460 4.350 -0.000 0.000 0.191 85 E C 0.107 176.822 176.600 0.192 0.000 1.041 85 E CA 0.050 56.508 56.400 0.098 0.000 0.883 85 E CB 0.543 30.250 29.700 0.012 0.000 1.024 85 E HN 0.357 nan 8.360 nan 0.000 0.470 86 E N -0.098 120.246 120.200 0.241 0.000 2.299 86 E HA 0.664 5.014 4.350 -0.000 0.000 0.260 86 E C -0.056 176.656 176.600 0.187 0.000 0.944 86 E CA -0.860 55.661 56.400 0.202 0.000 0.815 86 E CB 2.091 31.868 29.700 0.128 0.000 1.252 86 E HN 0.097 nan 8.360 nan 0.000 0.418 90 F N 7.576 127.405 119.950 -0.202 0.000 2.375 90 F HA 0.544 5.070 4.527 -0.000 0.000 0.361 90 F C -0.381 175.303 175.800 -0.193 0.000 1.117 90 F CA -0.542 57.386 58.000 -0.120 0.000 1.037 90 F CB 1.363 40.377 39.000 0.024 0.000 1.192 90 F HN 0.096 nan 8.300 nan 0.000 0.452 91 L N 5.041 126.226 121.223 -0.063 0.000 2.296 91 L HA 0.610 4.950 4.340 -0.000 0.000 0.286 91 L C -0.263 176.605 176.870 -0.004 0.000 1.023 91 L CA -0.690 54.070 54.840 -0.134 0.000 0.812 91 L CB 1.590 43.533 42.059 -0.193 0.000 1.223 91 L HN 0.557 nan 8.230 nan 0.000 0.421 92 R N 2.814 123.330 120.500 0.027 0.000 2.437 92 R HA 0.479 4.819 4.340 -0.000 0.000 0.310 92 R C -0.933 175.406 176.300 0.065 0.000 0.955 92 R CA -0.790 55.346 56.100 0.059 0.000 0.851 92 R CB 1.858 32.204 30.300 0.077 0.000 1.161 92 R HN 0.408 nan 8.270 nan 0.000 0.446 93 N N 2.960 121.692 118.700 0.054 0.000 2.572 93 N HA 0.293 5.032 4.740 -0.000 0.000 0.287 93 N C -2.722 172.810 175.510 0.038 0.000 1.136 93 N CA -1.574 51.507 53.050 0.053 0.000 0.900 93 N CB 1.490 40.012 38.487 0.058 0.000 1.484 93 N HN 0.326 nan 8.380 nan 0.000 0.526 94 P HA 0.320 nan 4.420 nan 0.000 0.270 94 P C -2.462 174.863 177.300 0.042 0.000 1.223 94 P CA -0.912 62.210 63.100 0.035 0.000 0.785 94 P CB 0.208 31.922 31.700 0.024 0.000 0.923 95 P HA 0.094 nan 4.420 nan 0.000 0.218 95 P C -0.539 176.788 177.300 0.045 0.000 1.793 95 P CA -0.070 63.066 63.100 0.060 0.000 0.941 95 P CB 0.109 31.852 31.700 0.073 0.000 1.919 99 T N 1.714 116.293 114.554 0.041 0.000 2.879 99 T HA 0.690 5.040 4.350 -0.000 0.000 0.290 99 T C -1.096 173.606 174.700 0.003 0.000 0.993 99 T CA -0.050 62.084 62.100 0.056 0.000 0.975 99 T CB 0.497 69.320 68.868 -0.074 0.000 0.981 99 T HN 0.415 nan 8.240 nan 0.000 0.439 100 F N 2.604 122.581 119.950 0.044 0.000 2.557 100 F HA 0.864 5.391 4.527 -0.001 0.000 0.336 100 F C -0.398 175.500 175.800 0.163 0.000 1.058 100 F CA -0.560 57.475 58.000 0.057 0.000 0.988 100 F CB 1.536 40.554 39.000 0.030 0.000 1.275 100 F HN 0.638 nan 8.300 nan 0.000 0.488 104 N N 0.396 118.906 118.700 -0.316 0.000 2.778 104 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 104 N C -1.149 174.083 175.510 -0.463 0.000 1.069 104 N CA 2.054 54.900 53.050 -0.340 0.000 0.831 104 N CB -0.963 37.112 38.487 -0.687 0.000 1.142 104 N HN 0.681 nan 8.380 nan 0.000 0.573 105 T N 0.106 114.373 114.554 -0.479 0.000 2.749 105 T HA 0.439 4.789 4.350 -0.000 0.000 0.287 105 T C 1.603 175.900 174.700 -0.671 0.000 0.970 105 T CA -0.541 61.288 62.100 -0.452 0.000 0.980 105 T CB 2.303 70.978 68.868 -0.323 0.000 0.924 105 T HN -0.132 nan 8.240 nan 0.000 0.456 106 V N 3.607 123.252 119.914 -0.448 0.000 2.992 106 V HA 0.171 4.291 4.120 -0.000 0.000 0.250 106 V C 0.958 176.898 176.094 -0.257 0.000 1.090 106 V CA 0.624 62.690 62.300 -0.390 0.000 1.101 106 V CB -0.431 31.352 31.823 -0.066 0.000 0.743 106 V HN 0.809 nan 8.190 nan 0.000 0.468 107 I N -0.792 119.662 120.570 -0.194 0.000 2.460 107 I HA 0.590 4.759 4.170 -0.000 0.000 0.298 107 I C -2.614 173.422 176.117 -0.135 0.000 0.989 107 I CA -2.644 58.583 61.300 -0.121 0.000 1.173 107 I CB 1.809 39.767 38.000 -0.070 0.000 1.338 107 I HN -0.083 nan 8.210 nan 0.000 0.456 108 P HA 0.362 nan 4.420 nan 0.000 0.275 108 P C -1.134 176.113 177.300 -0.089 0.000 1.228 108 P CA -0.107 62.937 63.100 -0.093 0.000 0.786 108 P CB 1.395 33.056 31.700 -0.063 0.000 0.927 109 L N 1.587 122.751 121.223 -0.098 0.000 2.393 109 L HA 0.443 4.783 4.340 -0.000 0.000 0.260 109 L C -0.373 176.420 176.870 -0.129 0.000 1.002 109 L CA -0.888 53.882 54.840 -0.116 0.000 0.818 109 L CB 2.221 44.202 42.059 -0.130 0.000 1.369 109 L HN 0.173 nan 8.230 nan 0.000 0.412 110 D N 2.377 122.682 120.400 -0.157 0.000 2.233 110 D HA 0.513 5.153 4.640 -0.000 0.000 0.240 110 D C -0.473 175.657 176.300 -0.284 0.000 1.074 110 D CA 0.059 53.950 54.000 -0.182 0.000 0.838 110 D CB 2.040 42.743 40.800 -0.163 0.000 1.124 110 D HN 0.227 nan 8.370 nan 0.000 0.475 111 I N 3.202 123.563 120.570 -0.350 0.000 2.354 111 I HA 0.321 4.491 4.170 -0.000 0.000 0.286 111 I C -0.089 175.595 176.117 -0.722 0.000 1.007 111 I CA -0.592 60.323 61.300 -0.642 0.000 1.167 111 I CB 0.981 38.500 38.000 -0.802 0.000 1.320 111 I HN 0.112 nan 8.210 nan 0.000 0.458 112 I N 6.484 126.660 120.570 -0.657 0.000 2.307 112 I HA 0.302 4.472 4.170 -0.000 0.000 0.289 112 I C -0.625 175.216 176.117 -0.459 0.000 1.021 112 I CA -0.357 60.695 61.300 -0.414 0.000 1.224 112 I CB 0.624 38.471 38.000 -0.256 0.000 1.376 112 I HN 0.326 nan 8.210 nan 0.000 0.470 113 F N 5.851 125.711 119.950 -0.149 0.000 2.410 113 F HA 0.451 4.978 4.527 0.000 0.000 0.349 113 F C 0.194 175.969 175.800 -0.041 0.000 1.117 113 F CA -0.716 57.213 58.000 -0.120 0.000 1.104 113 F CB 1.311 40.250 39.000 -0.102 0.000 1.122 113 F HN 0.035 nan 8.300 nan 0.000 0.483 114 V N 3.196 123.201 119.914 0.152 0.000 2.417 114 V HA 0.642 4.762 4.120 -0.000 0.000 0.291 114 V C 0.524 176.714 176.094 0.159 0.000 1.024 114 V CA -0.813 61.578 62.300 0.152 0.000 0.861 114 V CB 1.206 33.135 31.823 0.177 0.000 0.985 114 V HN 0.926 nan 8.190 nan 0.000 0.436 115 G N 2.717 111.599 108.800 0.137 0.000 2.535 115 G HA2 0.434 4.393 3.960 -0.000 0.000 0.282 115 G HA3 0.434 4.393 3.960 -0.000 0.000 0.282 115 G C 0.750 175.727 174.900 0.127 0.000 1.350 115 G CA -0.699 44.469 45.100 0.113 0.000 1.039 115 G HN 0.677 nan 8.290 nan 0.000 0.509 116 L N -0.055 121.225 121.223 0.095 0.000 2.376 116 L HA 0.037 4.377 4.340 -0.000 0.000 0.219 116 L C 1.687 178.604 176.870 0.077 0.000 1.133 116 L CA 0.947 55.843 54.840 0.093 0.000 0.816 116 L CB -0.288 41.810 42.059 0.066 0.000 0.933 116 L HN 0.606 nan 8.230 nan 0.000 0.449 117 D N -0.299 120.139 120.400 0.064 0.000 2.325 117 D HA -0.049 4.591 4.640 -0.000 0.000 0.225 117 D C 0.637 176.961 176.300 0.040 0.000 1.096 117 D CA -0.330 53.694 54.000 0.040 0.000 0.844 117 D CB -0.087 40.732 40.800 0.031 0.000 0.925 117 D HN 0.121 nan 8.370 nan 0.000 0.513 118 R N -0.664 119.887 120.500 0.085 0.000 3.770 118 R HA -0.185 4.155 4.340 -0.000 0.000 0.305 118 R C -0.368 175.998 176.300 0.110 0.000 1.184 118 R CA 0.617 56.781 56.100 0.108 0.000 0.823 118 R CB -1.825 28.441 30.300 -0.056 0.000 1.285 118 R HN 0.356 nan 8.270 nan 0.000 0.499 119 R N 0.109 120.668 120.500 0.099 0.000 2.604 119 R HA 0.474 4.814 4.340 -0.000 0.000 0.287 119 R C 0.686 177.046 176.300 0.100 0.000 0.970 119 R CA -0.821 55.332 56.100 0.087 0.000 0.946 119 R CB 1.668 32.004 30.300 0.060 0.000 1.127 119 R HN -0.157 nan 8.270 nan 0.000 0.473 123 I N 0.259 120.909 120.570 0.134 0.000 2.498 123 I HA 0.518 4.688 4.170 -0.000 0.000 0.290 123 I C -0.055 176.119 176.117 0.095 0.000 1.032 123 I CA -0.991 60.356 61.300 0.078 0.000 1.073 123 I CB 2.044 40.041 38.000 -0.005 0.000 1.251 123 I HN 0.767 nan 8.210 nan 0.000 0.426 124 A N 5.480 128.358 122.820 0.097 0.000 2.650 124 A HA 0.733 5.053 4.320 -0.000 0.000 0.320 124 A C 0.357 177.925 177.584 -0.026 0.000 1.466 124 A CA -0.371 51.708 52.037 0.071 0.000 1.099 124 A CB -0.103 18.979 19.000 0.137 0.000 1.136 124 A HN 0.775 nan 8.150 nan 0.000 0.532 125 A N 2.832 125.641 122.820 -0.019 0.000 2.388 125 A HA 0.512 4.832 4.320 -0.000 0.000 0.257 125 A C 0.732 178.296 177.584 -0.034 0.000 1.095 125 A CA -0.165 51.848 52.037 -0.039 0.000 0.791 125 A CB -0.504 18.480 19.000 -0.027 0.000 1.029 125 A HN 1.139 nan 8.150 nan 0.000 0.489 126 N N -0.733 117.939 118.700 -0.047 0.000 2.727 126 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 126 N C 0.146 175.635 175.510 -0.035 0.000 1.048 126 N CA 0.316 53.343 53.050 -0.039 0.000 0.714 126 N CB -1.408 37.064 38.487 -0.025 0.000 0.959 126 N HN 1.173 nan 8.380 nan 0.000 0.544 127 A N -0.112 122.680 122.820 -0.046 0.000 2.565 127 A HA 0.319 4.638 4.320 -0.000 0.000 0.237 127 A C 0.679 178.232 177.584 -0.051 0.000 1.053 127 A CA 0.124 52.139 52.037 -0.037 0.000 0.755 127 A CB 0.508 19.479 19.000 -0.047 0.000 0.980 127 A HN 0.185 nan 8.150 nan 0.000 0.506 128 V N 5.507 125.397 119.914 -0.040 0.000 2.427 128 V HA 0.279 4.399 4.120 -0.000 0.000 0.286 128 V C -2.081 173.953 176.094 -0.101 0.000 1.034 128 V CA -1.528 60.743 62.300 -0.047 0.000 0.893 128 V CB 1.273 33.090 31.823 -0.009 0.000 0.982 128 V HN 0.798 nan 8.190 nan 0.000 0.452 129 P HA 0.008 nan 4.420 nan 0.000 0.261 129 P C -0.439 176.675 177.300 -0.310 0.000 1.173 129 P CA 0.705 63.561 63.100 -0.407 0.000 0.760 129 P CB -0.095 31.349 31.700 -0.426 0.000 0.783 130 Y N -0.791 119.435 120.300 -0.123 0.000 4.929 130 Y HA -0.273 4.277 4.550 -0.000 0.000 0.253 130 Y C 0.754 176.565 175.900 -0.149 0.000 0.946 130 Y CA 0.868 58.874 58.100 -0.156 0.000 1.905 130 Y CB -2.526 35.868 38.460 -0.111 0.000 1.400 130 Y HN 0.343 nan 8.280 nan 0.000 0.531 131 D N 1.919 122.308 120.400 -0.019 0.000 2.371 131 D HA 0.148 4.788 4.640 -0.000 0.000 0.256 131 D C 0.856 177.163 176.300 0.011 0.000 1.193 131 D CA 0.267 54.274 54.000 0.012 0.000 0.881 131 D CB 0.691 41.505 40.800 0.023 0.000 1.143 131 D HN 0.487 nan 8.370 nan 0.000 0.473 132 E N 1.481 121.717 120.200 0.060 0.000 2.489 132 E HA 0.023 4.373 4.350 -0.000 0.000 0.193 132 E C 0.141 176.933 176.600 0.320 0.000 1.057 132 E CA 0.109 56.645 56.400 0.227 0.000 0.866 132 E CB 0.249 30.082 29.700 0.221 0.000 0.916 132 E HN 0.433 nan 8.360 nan 0.000 0.500 133 T N 4.227 118.892 114.554 0.184 0.000 2.908 133 T HA 0.036 4.386 4.350 -0.000 0.000 0.301 133 T C -2.125 172.676 174.700 0.168 0.000 1.019 133 T CA -0.866 61.320 62.100 0.143 0.000 1.152 133 T CB 0.424 69.347 68.868 0.092 0.000 0.966 133 T HN 0.058 nan 8.240 nan 0.000 0.540 134 P HA 0.263 nan 4.420 nan 0.000 0.275 134 P C -0.874 176.483 177.300 0.094 0.000 1.227 134 P CA -0.322 62.831 63.100 0.088 0.000 0.781 134 P CB 0.601 32.305 31.700 0.008 0.000 0.906 135 L N 4.677 125.984 121.223 0.140 0.000 2.366 135 L HA 0.386 4.725 4.340 -0.000 0.000 0.266 135 L C -2.237 174.712 176.870 0.132 0.000 1.010 135 L CA -2.083 52.855 54.840 0.164 0.000 0.879 135 L CB 1.924 44.135 42.059 0.253 0.000 1.228 135 L HN 0.161 nan 8.230 nan 0.000 0.439 136 P HA 0.302 nan 4.420 nan 0.000 0.286 136 P C -0.414 176.466 177.300 -0.700 0.000 1.261 136 P CA -0.377 62.581 63.100 -0.237 0.000 0.821 136 P CB 1.850 33.450 31.700 -0.166 0.000 1.013 137 A N 2.542 124.779 122.820 -0.972 0.000 2.406 137 A HA 0.400 4.720 4.320 -0.000 0.000 0.243 137 A C 1.637 178.918 177.584 -0.504 0.000 1.082 137 A CA 0.297 51.627 52.037 -1.179 0.000 0.786 137 A CB -0.432 18.178 19.000 -0.650 0.000 1.029 137 A HN 0.567 nan 8.150 nan 0.000 0.495 138 A N 0.407 123.018 122.820 -0.347 0.000 2.119 138 A HA 0.448 4.768 4.320 -0.000 0.000 0.217 138 A C 1.214 178.728 177.584 -0.118 0.000 1.153 138 A CA 1.817 53.750 52.037 -0.173 0.000 0.692 138 A CB -0.629 18.312 19.000 -0.098 0.000 0.799 138 A HN 2.291 nan 8.150 nan 0.000 0.458 139 G N -2.239 106.493 108.800 -0.114 0.000 2.348 139 G HA2 0.419 4.379 3.960 -0.000 0.000 0.296 139 G HA3 0.419 4.379 3.960 -0.000 0.000 0.296 139 G C -3.324 171.554 174.900 -0.037 0.000 1.258 139 G CA -0.662 44.401 45.100 -0.062 0.000 0.868 139 G HN -0.104 nan 8.290 nan 0.000 0.488 140 P HA 0.236 nan 4.420 nan 0.000 0.259 140 P C -0.379 176.946 177.300 0.042 0.000 1.163 140 P CA 0.738 63.847 63.100 0.016 0.000 0.760 140 P CB 0.449 32.161 31.700 0.020 0.000 0.762 141 T N 4.261 118.853 114.554 0.062 0.000 2.809 141 T HA 0.171 4.521 4.350 -0.000 0.000 0.296 141 T C 0.983 175.749 174.700 0.110 0.000 1.015 141 T CA -0.305 61.858 62.100 0.106 0.000 0.954 141 T CB 0.830 69.790 68.868 0.153 0.000 0.950 141 T HN 0.191 nan 8.240 nan 0.000 0.450 142 L N 3.270 124.569 121.223 0.125 0.000 2.109 142 L HA 0.501 4.841 4.340 -0.000 0.000 0.207 142 L C 0.753 177.676 176.870 0.088 0.000 1.086 142 L CA 1.350 56.277 54.840 0.144 0.000 0.760 142 L CB -0.292 41.900 42.059 0.222 0.000 0.910 142 L HN 0.750 nan 8.230 nan 0.000 0.437 143 A N -2.005 120.844 122.820 0.048 0.000 2.609 143 A HA 0.703 5.023 4.320 -0.000 0.000 0.291 143 A C -1.575 175.972 177.584 -0.062 0.000 1.096 143 A CA -0.453 51.515 52.037 -0.115 0.000 0.684 143 A CB 1.465 20.161 19.000 -0.508 0.000 1.282 143 A HN -0.160 nan 8.150 nan 0.000 0.412 144 V N 0.792 120.642 119.914 -0.107 0.000 2.709 144 V HA 0.628 4.747 4.120 -0.000 0.000 0.308 144 V C -1.214 174.772 176.094 -0.181 0.000 1.062 144 V CA -0.453 61.681 62.300 -0.276 0.000 0.901 144 V CB 1.601 33.061 31.823 -0.605 0.000 1.003 144 V HN 0.921 nan 8.190 nan 0.000 0.425 145 L N 3.933 124.988 121.223 -0.280 0.000 2.325 145 L HA 0.640 4.980 4.340 -0.000 0.000 0.281 145 L C -0.254 176.426 176.870 -0.317 0.000 1.004 145 L CA 0.185 54.897 54.840 -0.214 0.000 0.823 145 L CB 1.561 43.497 42.059 -0.204 0.000 1.236 145 L HN 0.716 nan 8.230 nan 0.000 0.415 146 E N 6.324 126.402 120.200 -0.203 0.000 2.175 146 E HA 0.588 4.938 4.350 -0.000 0.000 0.278 146 E C -0.758 175.692 176.600 -0.250 0.000 0.969 146 E CA -0.453 55.807 56.400 -0.234 0.000 0.796 146 E CB 1.998 31.646 29.700 -0.088 0.000 1.104 146 E HN 0.686 nan 8.360 nan 0.000 0.395 147 I N -0.959 119.435 120.570 -0.293 0.000 3.239 147 I HA 0.507 4.676 4.170 -0.000 0.000 0.314 147 I C -0.325 175.693 176.117 -0.164 0.000 1.126 147 I CA -1.348 59.782 61.300 -0.283 0.000 0.973 147 I CB 1.699 39.394 38.000 -0.509 0.000 1.252 147 I HN 0.172 nan 8.210 nan 0.000 0.463 148 N N 1.841 120.485 118.700 -0.094 0.000 2.407 148 N HA 0.106 4.846 4.740 -0.000 0.000 0.250 148 N C 0.138 175.606 175.510 -0.070 0.000 1.236 148 N CA 0.550 53.564 53.050 -0.059 0.000 0.879 148 N CB 0.866 39.345 38.487 -0.014 0.000 1.088 148 N HN 0.902 nan 8.380 nan 0.000 0.450 149 G N -0.169 108.592 108.800 -0.065 0.000 2.305 149 G HA2 0.321 4.280 3.960 -0.000 0.000 0.243 149 G HA3 0.321 4.280 3.960 -0.000 0.000 0.243 149 G C 1.090 175.963 174.900 -0.044 0.000 1.288 149 G CA 0.248 45.311 45.100 -0.062 0.000 0.901 149 G HN 0.819 nan 8.290 nan 0.000 0.516 150 G N 1.305 110.077 108.800 -0.046 0.000 2.205 150 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.261 150 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.261 150 G C 1.241 176.122 174.900 -0.030 0.000 0.980 150 G CA 0.832 45.913 45.100 -0.032 0.000 0.632 150 G HN 1.133 nan 8.290 nan 0.000 0.533 151 L N 1.148 122.349 121.223 -0.036 0.000 2.156 151 L HA 0.531 4.871 4.340 -0.000 0.000 0.208 151 L C 2.992 179.838 176.870 -0.040 0.000 1.095 151 L CA 2.808 57.636 54.840 -0.020 0.000 0.770 151 L CB -0.800 41.263 42.059 0.007 0.000 0.914 151 L HN 0.629 nan 8.230 nan 0.000 0.439 152 A N -0.398 122.381 122.820 -0.068 0.000 1.883 152 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 152 A C 2.440 179.989 177.584 -0.059 0.000 1.186 152 A CA 1.947 53.936 52.037 -0.080 0.000 0.624 152 A CB -1.138 17.810 19.000 -0.087 0.000 0.822 152 A HN 0.531 nan 8.150 nan 0.000 0.444 153 A N -0.521 122.276 122.820 -0.038 0.000 1.930 153 A HA -0.110 4.209 4.320 -0.000 0.000 0.217 153 A C 2.232 179.808 177.584 -0.013 0.000 1.175 153 A CA 1.582 53.607 52.037 -0.021 0.000 0.627 153 A CB -0.486 18.505 19.000 -0.014 0.000 0.815 153 A HN 0.575 nan 8.150 nan 0.000 0.443 154 R N -0.208 120.283 120.500 -0.014 0.000 2.105 154 R HA -0.066 4.274 4.340 -0.000 0.000 0.239 154 R C 1.634 177.935 176.300 0.001 0.000 1.135 154 R CA 1.642 57.742 56.100 -0.001 0.000 0.967 154 R CB -0.334 29.968 30.300 0.003 0.000 0.861 154 R HN 0.514 nan 8.270 nan 0.000 0.442 155 L N -0.938 120.263 121.223 -0.037 0.000 2.341 155 L HA 0.171 4.510 4.340 -0.000 0.000 0.214 155 L C 1.320 178.182 176.870 -0.014 0.000 1.115 155 L CA 0.690 55.484 54.840 -0.077 0.000 0.820 155 L CB 0.100 41.934 42.059 -0.376 0.000 0.944 155 L HN 0.645 nan 8.230 nan 0.000 0.452 156 G N 0.788 109.580 108.800 -0.013 0.000 2.132 156 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.234 156 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.234 156 G C 0.216 175.141 174.900 0.041 0.000 0.989 156 G CA -0.349 44.772 45.100 0.036 0.000 0.676 156 G HN 0.239 nan 8.290 nan 0.000 0.522 157 I N 1.413 121.968 120.570 -0.025 0.000 2.618 157 I HA 0.331 4.500 4.170 -0.000 0.000 0.284 157 I C 0.885 177.013 176.117 0.017 0.000 1.146 157 I CA 0.523 61.827 61.300 0.006 0.000 1.425 157 I CB 0.670 38.644 38.000 -0.043 0.000 1.383 157 I HN 0.368 nan 8.210 nan 0.000 0.562 158 K N 6.306 126.730 120.400 0.041 0.000 2.512 158 K HA 0.632 4.951 4.320 -0.000 0.000 0.263 158 K C -3.072 173.552 176.600 0.040 0.000 0.966 158 K CA -2.135 54.172 56.287 0.033 0.000 0.851 158 K CB 1.541 34.062 32.500 0.034 0.000 1.395 158 K HN 0.033 nan 8.250 nan 0.000 0.440 159 P HA -0.019 nan 4.420 nan 0.000 0.264 159 P C 0.591 177.915 177.300 0.041 0.000 1.183 159 P CA 1.671 64.795 63.100 0.040 0.000 0.763 159 P CB 0.421 32.141 31.700 0.033 0.000 0.807 160 G N 1.697 110.524 108.800 0.046 0.000 2.258 160 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.233 160 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.233 160 G C -0.007 174.923 174.900 0.051 0.000 1.006 160 G CA -0.260 44.866 45.100 0.044 0.000 0.620 160 G HN 0.512 nan 8.290 nan 0.000 0.511 161 D N 0.926 121.363 120.400 0.062 0.000 2.399 161 D HA 0.485 5.125 4.640 -0.000 0.000 0.241 161 D C 0.578 176.926 176.300 0.080 0.000 1.133 161 D CA 0.246 54.291 54.000 0.074 0.000 0.890 161 D CB 1.049 41.907 40.800 0.096 0.000 1.201 161 D HN 0.324 nan 8.370 nan 0.000 0.432 162 K N 0.816 121.261 120.400 0.075 0.000 2.227 162 K HA 0.374 4.693 4.320 -0.000 0.000 0.280 162 K C -1.314 175.346 176.600 0.100 0.000 1.041 162 K CA -0.505 55.823 56.287 0.067 0.000 0.905 162 K CB 0.741 33.260 32.500 0.032 0.000 1.068 162 K HN 0.096 nan 8.250 nan 0.000 0.470 163 V N 4.710 124.703 119.914 0.132 0.000 2.435 163 V HA 0.448 4.567 4.120 -0.000 0.000 0.290 163 V C -0.420 175.767 176.094 0.154 0.000 1.030 163 V CA -0.751 61.681 62.300 0.221 0.000 0.881 163 V CB 1.505 33.526 31.823 0.330 0.000 0.983 163 V HN 0.753 nan 8.190 nan 0.000 0.445 164 E N 3.417 123.706 120.200 0.148 0.000 2.293 164 E HA 0.565 4.915 4.350 -0.000 0.000 0.270 164 E C -1.237 175.468 176.600 0.175 0.000 0.879 164 E CA -0.439 55.916 56.400 -0.074 0.000 0.756 164 E CB 3.093 32.736 29.700 -0.096 0.000 1.208 164 E HN 0.756 nan 8.360 nan 0.000 0.428 165 W N 0.000 121.327 121.300 0.046 0.000 2.388 165 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 165 W CA 0.000 57.371 57.345 0.044 0.000 1.226 165 W CB 0.000 29.488 29.460 0.046 0.000 1.126 165 W HN 0.000 nan 8.180 nan 0.000 0.535