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 3c8g_1_C DATA FIRST_RESID 0 DATA SEQUENCE AXATLTEDDV LEQLDAQDNL FSFXXTAHSI LLQGIRQFLP SLFVDNDEEI DATA SEQUENCE VEYAVXPLLA QSGPLDDIDV ALRLIYALGX XDXWLYADIT HFSQYWHYLN DATA SEQUENCE EQDETPGFAD DITWDFISNV NSITRNATLY DALXAXXFAD XXVWSEARFS DATA SEQUENCE GXVKTALTLA VTTTLKELT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.568 177.584 -0.026 0.000 1.274 0 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 0 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 3 T N 1.376 115.916 114.554 -0.023 0.000 2.833 3 T HA 0.409 4.766 4.350 0.011 0.000 0.254 3 T C 0.427 175.111 174.700 -0.027 0.000 0.972 3 T CA 0.054 62.141 62.100 -0.022 0.000 1.246 3 T CB -1.820 67.039 68.868 -0.015 0.000 0.949 3 T HN 1.596 nan 8.240 nan 0.000 0.567 4 L N 2.139 123.341 121.223 -0.036 0.000 2.514 4 L HA 0.424 4.771 4.340 0.011 0.000 0.280 4 L C 0.796 177.644 176.870 -0.037 0.000 1.223 4 L CA -0.256 54.558 54.840 -0.042 0.000 0.864 4 L CB -0.791 41.233 42.059 -0.059 0.000 1.118 4 L HN 0.569 nan 8.230 nan 0.000 0.494 5 T N -0.157 114.376 114.554 -0.035 0.000 2.927 5 T HA 0.319 4.676 4.350 0.011 0.000 0.281 5 T C 0.892 175.571 174.700 -0.035 0.000 0.998 5 T CA -0.379 61.703 62.100 -0.030 0.000 1.019 5 T CB 0.823 69.676 68.868 -0.025 0.000 1.061 5 T HN 0.836 nan 8.240 nan 0.000 0.518 6 E N 0.937 121.120 120.200 -0.029 0.000 2.338 6 E HA -0.058 4.299 4.350 0.011 0.000 0.197 6 E C 0.887 177.470 176.600 -0.029 0.000 1.007 6 E CA 0.661 57.044 56.400 -0.030 0.000 0.849 6 E CB 0.157 29.845 29.700 -0.021 0.000 0.774 6 E HN 0.538 nan 8.360 nan 0.000 0.506 7 D N 0.143 120.527 120.400 -0.026 0.000 2.301 7 D HA -0.083 4.564 4.640 0.011 0.000 0.206 7 D C 1.481 177.763 176.300 -0.030 0.000 0.979 7 D CA 0.499 54.484 54.000 -0.024 0.000 0.874 7 D CB 0.149 40.938 40.800 -0.019 0.000 0.968 7 D HN -0.015 nan 8.370 nan 0.000 0.510 8 D N -0.246 120.133 120.400 -0.035 0.000 2.149 8 D HA -0.079 4.568 4.640 0.011 0.000 0.201 8 D C 2.044 178.309 176.300 -0.057 0.000 0.972 8 D CA 0.372 54.346 54.000 -0.043 0.000 0.835 8 D CB 0.414 41.188 40.800 -0.043 0.000 0.966 8 D HN 0.004 nan 8.370 nan 0.000 0.476 9 V N 1.533 121.409 119.914 -0.063 0.000 2.343 9 V HA -0.215 3.912 4.120 0.011 0.000 0.247 9 V C 2.704 178.751 176.094 -0.077 0.000 1.051 9 V CA 0.823 63.072 62.300 -0.084 0.000 1.036 9 V CB -0.325 31.447 31.823 -0.086 0.000 0.654 9 V HN 0.333 nan 8.190 nan 0.000 0.451 10 L N -0.349 120.844 121.223 -0.050 0.000 2.043 10 L HA -0.220 4.127 4.340 0.011 0.000 0.212 10 L C 2.562 179.412 176.870 -0.033 0.000 1.075 10 L CA 2.149 56.970 54.840 -0.031 0.000 0.752 10 L CB -0.906 41.141 42.059 -0.019 0.000 0.891 10 L HN 0.418 nan 8.230 nan 0.000 0.432 11 E N -0.431 119.745 120.200 -0.039 0.000 2.028 11 E HA -0.184 4.173 4.350 0.011 0.000 0.190 11 E C 2.219 178.788 176.600 -0.052 0.000 0.984 11 E CA 0.979 57.357 56.400 -0.036 0.000 0.800 11 E CB -0.080 29.600 29.700 -0.033 0.000 0.758 11 E HN 0.389 nan 8.360 nan 0.000 0.448 12 Q N -0.275 119.479 119.800 -0.078 0.000 2.152 12 Q HA -0.184 4.163 4.340 0.011 0.000 0.206 12 Q C 2.243 178.156 176.000 -0.144 0.000 0.985 12 Q CA 1.266 57.004 55.803 -0.107 0.000 0.863 12 Q CB -0.138 28.520 28.738 -0.132 0.000 0.904 12 Q HN 0.314 nan 8.270 nan 0.000 0.422 13 L N -0.224 120.901 121.223 -0.164 0.000 2.131 13 L HA -0.125 4.222 4.340 0.011 0.000 0.206 13 L C 1.973 178.817 176.870 -0.043 0.000 1.087 13 L CA 0.888 55.585 54.840 -0.239 0.000 0.767 13 L CB -0.171 41.729 42.059 -0.264 0.000 0.917 13 L HN 0.142 nan 8.230 nan 0.000 0.441 14 D N 0.203 120.604 120.400 0.001 0.000 2.219 14 D HA -0.120 4.527 4.640 0.011 0.000 0.205 14 D C 2.091 178.416 176.300 0.040 0.000 0.970 14 D CA 0.945 54.969 54.000 0.040 0.000 0.851 14 D CB 0.203 41.014 40.800 0.018 0.000 0.943 14 D HN 0.224 nan 8.370 nan 0.000 0.488 15 A N -0.285 122.543 122.820 0.012 0.000 2.225 15 A HA -0.072 4.255 4.320 0.011 0.000 0.215 15 A C 0.640 178.254 177.584 0.050 0.000 1.164 15 A CA 0.630 52.678 52.037 0.019 0.000 0.710 15 A CB -0.172 18.824 19.000 -0.007 0.000 0.780 15 A HN 0.154 nan 8.150 nan 0.000 0.473 16 Q N 0.650 120.501 119.800 0.085 0.000 2.303 16 Q HA 0.308 4.654 4.340 0.011 0.000 0.257 16 Q C -0.832 175.334 176.000 0.276 0.000 0.941 16 Q CA -0.092 55.808 55.803 0.161 0.000 0.931 16 Q CB 1.275 30.111 28.738 0.162 0.000 1.215 16 Q HN 0.601 nan 8.270 nan 0.000 0.437 17 D N 0.455 121.004 120.400 0.247 0.000 2.424 17 D HA 0.043 4.690 4.640 0.011 0.000 0.220 17 D C -0.538 175.976 176.300 0.357 0.000 1.150 17 D CA -0.346 53.825 54.000 0.286 0.000 0.831 17 D CB 0.001 40.905 40.800 0.173 0.000 0.981 17 D HN 0.503 nan 8.370 nan 0.000 0.500 18 N N -1.321 117.577 118.700 0.329 0.000 2.405 18 N HA 0.153 4.900 4.740 0.011 0.000 0.274 18 N C 0.244 175.641 175.510 -0.187 0.000 1.170 18 N CA -0.995 52.079 53.050 0.039 0.000 0.848 18 N CB 1.339 39.858 38.487 0.052 0.000 1.629 18 N HN -0.168 nan 8.380 nan 0.000 0.481 19 L N 0.377 121.065 121.223 -0.892 0.000 2.021 19 L HA -0.192 4.155 4.340 0.011 0.000 0.215 19 L C 1.528 178.355 176.870 -0.071 0.000 1.074 19 L CA 2.028 56.466 54.840 -0.669 0.000 0.760 19 L CB -0.412 41.261 42.059 -0.643 0.000 0.889 19 L HN 0.795 nan 8.230 nan 0.000 0.433 20 F N 0.282 120.161 119.950 -0.117 0.000 2.075 20 F HA -0.274 4.258 4.527 0.008 0.000 0.297 20 F C 2.633 178.492 175.800 0.097 0.000 1.113 20 F CA 2.112 60.120 58.000 0.015 0.000 1.218 20 F CB -0.149 38.856 39.000 0.008 0.000 0.984 20 F HN 0.021 nan 8.300 nan 0.000 0.472 21 S N 0.241 115.956 115.700 0.024 0.000 2.399 21 S HA -0.134 4.342 4.470 0.011 0.000 0.231 21 S C 0.817 175.383 174.600 -0.057 0.000 1.022 21 S CA 0.498 58.657 58.200 -0.069 0.000 0.983 21 S CB -0.756 62.486 63.200 0.070 0.000 0.803 21 S HN 0.348 nan 8.310 nan 0.000 0.480 26 A N 1.859 124.458 122.820 -0.368 0.000 1.933 26 A HA -0.169 4.158 4.320 0.011 0.000 0.218 26 A C 1.933 179.383 177.584 -0.222 0.000 1.175 26 A CA 2.317 54.212 52.037 -0.236 0.000 0.628 26 A CB -1.037 18.004 19.000 0.068 0.000 0.814 26 A HN 0.735 nan 8.150 nan 0.000 0.444 27 H N -0.071 118.761 119.070 -0.397 0.000 2.293 27 H HA -0.121 4.441 4.556 0.010 0.000 0.300 27 H C 2.348 177.462 175.328 -0.356 0.000 1.082 27 H CA 2.030 57.811 56.048 -0.445 0.000 1.308 27 H CB -0.411 28.763 29.762 -0.979 0.000 1.375 27 H HN 0.456 nan 8.280 nan 0.000 0.495 28 S N -0.057 115.374 115.700 -0.448 0.000 2.387 28 S HA -0.131 4.346 4.470 0.011 0.000 0.230 28 S C 2.406 176.819 174.600 -0.312 0.000 1.035 28 S CA 1.493 59.478 58.200 -0.358 0.000 1.014 28 S CB -0.388 62.667 63.200 -0.241 0.000 0.836 28 S HN 0.452 nan 8.310 nan 0.000 0.466 29 I N 0.921 121.318 120.570 -0.289 0.000 2.193 29 I HA -0.104 4.073 4.170 0.011 0.000 0.240 29 I C 2.204 178.179 176.117 -0.237 0.000 1.084 29 I CA 0.937 62.096 61.300 -0.235 0.000 1.365 29 I CB -0.318 37.549 38.000 -0.220 0.000 1.064 29 I HN 0.278 nan 8.210 nan 0.000 0.410 30 L N 0.176 121.233 121.223 -0.278 0.000 2.081 30 L HA -0.273 4.074 4.340 0.011 0.000 0.212 30 L C 2.546 179.274 176.870 -0.236 0.000 1.080 30 L CA 1.209 55.891 54.840 -0.263 0.000 0.754 30 L CB -0.628 41.260 42.059 -0.286 0.000 0.893 30 L HN 0.362 nan 8.230 nan 0.000 0.433 31 L N -0.613 120.426 121.223 -0.308 0.000 2.017 31 L HA -0.230 4.116 4.340 0.011 0.000 0.208 31 L C 2.853 179.632 176.870 -0.151 0.000 1.073 31 L CA 1.577 56.264 54.840 -0.255 0.000 0.745 31 L CB -0.290 41.550 42.059 -0.365 0.000 0.894 31 L HN 0.418 nan 8.230 nan 0.000 0.432 32 Q N -0.419 119.290 119.800 -0.151 0.000 2.079 32 Q HA -0.133 4.214 4.340 0.011 0.000 0.200 32 Q C 2.028 177.989 176.000 -0.066 0.000 0.974 32 Q CA 1.610 57.357 55.803 -0.093 0.000 0.840 32 Q CB -0.448 28.235 28.738 -0.093 0.000 0.898 32 Q HN 0.621 nan 8.270 nan 0.000 0.430 33 G N 0.803 109.549 108.800 -0.089 0.000 2.440 33 G HA2 -0.237 3.729 3.960 0.011 0.000 0.218 33 G HA3 -0.237 3.729 3.960 0.011 0.000 0.218 33 G C 1.584 176.470 174.900 -0.024 0.000 1.154 33 G CA 0.657 45.718 45.100 -0.065 0.000 0.767 33 G HN 0.317 nan 8.290 nan 0.000 0.552 34 I N 0.264 120.803 120.570 -0.051 0.000 2.202 34 I HA -0.143 4.033 4.170 0.011 0.000 0.242 34 I C 2.994 179.160 176.117 0.083 0.000 1.091 34 I CA 0.917 62.216 61.300 -0.002 0.000 1.368 34 I CB -0.102 37.871 38.000 -0.045 0.000 1.058 34 I HN 0.111 nan 8.210 nan 0.000 0.410 35 R N 0.245 120.767 120.500 0.037 0.000 2.152 35 R HA -0.178 4.169 4.340 0.011 0.000 0.232 35 R C 2.046 178.377 176.300 0.052 0.000 1.117 35 R CA 1.021 57.151 56.100 0.050 0.000 0.981 35 R CB -0.359 29.953 30.300 0.021 0.000 0.870 35 R HN 0.526 nan 8.270 nan 0.000 0.451 36 Q N -0.426 119.403 119.800 0.049 0.000 2.311 36 Q HA -0.047 4.300 4.340 0.011 0.000 0.203 36 Q C 1.451 177.491 176.000 0.067 0.000 0.954 36 Q CA 0.769 56.597 55.803 0.042 0.000 0.885 36 Q CB 0.075 28.829 28.738 0.027 0.000 0.963 36 Q HN 0.296 nan 8.270 nan 0.000 0.471 37 F N -0.081 119.838 119.950 -0.053 0.000 2.416 37 F HA -0.096 4.437 4.527 0.010 0.000 0.296 37 F C 1.439 177.185 175.800 -0.090 0.000 1.099 37 F CA 0.225 58.184 58.000 -0.068 0.000 1.427 37 F CB 0.258 39.213 39.000 -0.075 0.000 1.079 37 F HN 0.017 nan 8.300 nan 0.000 0.536 38 L N 1.586 122.793 121.223 -0.026 0.000 2.012 38 L HA -0.122 4.225 4.340 0.011 0.000 0.210 38 L C -0.620 176.069 176.870 -0.302 0.000 1.073 38 L CA 2.122 56.894 54.840 -0.113 0.000 0.748 38 L CB -2.272 39.831 42.059 0.073 0.000 0.891 38 L HN 0.043 nan 8.230 nan 0.000 0.431 39 P HA -0.098 nan 4.420 nan 0.000 0.222 39 P C 1.689 178.846 177.300 -0.239 0.000 1.147 39 P CA 1.376 64.451 63.100 -0.041 0.000 0.790 39 P CB -0.173 31.530 31.700 0.004 0.000 0.780 40 S N -1.231 114.210 115.700 -0.431 0.000 2.555 40 S HA -0.027 4.450 4.470 0.011 0.000 0.230 40 S C 1.706 175.987 174.600 -0.532 0.000 0.978 40 S CA 0.529 58.451 58.200 -0.464 0.000 0.934 40 S CB -1.406 61.442 63.200 -0.585 0.000 0.766 40 S HN 0.111 nan 8.310 nan 0.000 0.533 41 L N -0.474 120.293 121.223 -0.759 0.000 2.376 41 L HA 0.248 4.595 4.340 0.011 0.000 0.219 41 L C -0.107 176.429 176.870 -0.556 0.000 1.133 41 L CA 0.452 54.814 54.840 -0.797 0.000 0.816 41 L CB -0.166 41.147 42.059 -1.244 0.000 0.933 41 L HN 0.295 nan 8.230 nan 0.000 0.449 42 F N -2.195 117.702 119.950 -0.088 0.000 2.579 42 F HA 0.382 4.915 4.527 0.010 0.000 0.324 42 F C 0.347 176.115 175.800 -0.054 0.000 1.058 42 F CA -1.635 56.331 58.000 -0.056 0.000 0.944 42 F CB 0.643 39.616 39.000 -0.046 0.000 1.245 42 F HN -0.506 nan 8.300 nan 0.000 0.477 43 V N 1.615 121.635 119.914 0.177 0.000 2.752 43 V HA -0.071 4.056 4.120 0.011 0.000 0.306 43 V C 0.231 176.363 176.094 0.064 0.000 1.099 43 V CA 0.981 63.328 62.300 0.078 0.000 1.240 43 V CB 0.214 32.067 31.823 0.049 0.000 0.887 43 V HN 0.936 nan 8.190 nan 0.000 0.499 44 D N 0.990 121.405 120.400 0.026 0.000 2.480 44 D HA -0.004 4.643 4.640 0.011 0.000 0.243 44 D C 0.864 177.161 176.300 -0.006 0.000 1.120 44 D CA 0.103 54.108 54.000 0.009 0.000 0.835 44 D CB -0.157 40.642 40.800 -0.003 0.000 1.204 44 D HN 0.550 nan 8.370 nan 0.000 0.513 45 N N 0.275 118.972 118.700 -0.006 0.000 2.235 45 N HA -0.009 4.738 4.740 0.011 0.000 0.209 45 N C -0.630 174.872 175.510 -0.013 0.000 1.122 45 N CA -0.005 53.039 53.050 -0.011 0.000 0.845 45 N CB 0.440 38.922 38.487 -0.008 0.000 1.004 45 N HN 0.105 nan 8.380 nan 0.000 0.499 46 D N 1.196 121.588 120.400 -0.014 0.000 2.453 46 D HA 0.044 4.690 4.640 0.011 0.000 0.238 46 D C 0.794 177.069 176.300 -0.042 0.000 1.088 46 D CA -0.268 53.721 54.000 -0.019 0.000 0.854 46 D CB 1.904 42.699 40.800 -0.008 0.000 1.076 46 D HN 0.066 nan 8.370 nan 0.000 0.533 47 E N 3.309 123.478 120.200 -0.051 0.000 2.136 47 E HA -0.265 4.091 4.350 0.011 0.000 0.202 47 E C 0.946 177.460 176.600 -0.144 0.000 1.019 47 E CA 1.923 58.273 56.400 -0.083 0.000 0.819 47 E CB 0.238 29.896 29.700 -0.071 0.000 0.739 47 E HN 0.583 nan 8.360 nan 0.000 0.458 48 E N -0.212 119.911 120.200 -0.128 0.000 2.122 48 E HA -0.032 4.325 4.350 0.011 0.000 0.190 48 E C 2.415 178.932 176.600 -0.137 0.000 0.977 48 E CA 0.925 57.203 56.400 -0.204 0.000 0.820 48 E CB -0.116 29.573 29.700 -0.018 0.000 0.770 48 E HN 0.407 nan 8.360 nan 0.000 0.462 49 I N 1.245 121.789 120.570 -0.043 0.000 2.226 49 I HA -0.239 3.938 4.170 0.011 0.000 0.245 49 I C 2.475 178.556 176.117 -0.061 0.000 1.100 49 I CA 0.794 62.082 61.300 -0.020 0.000 1.374 49 I CB -0.319 37.676 38.000 -0.008 0.000 1.057 49 I HN -0.036 nan 8.210 nan 0.000 0.413 50 V N 0.725 120.591 119.914 -0.080 0.000 2.295 50 V HA -0.288 3.839 4.120 0.011 0.000 0.246 50 V C 2.497 178.521 176.094 -0.117 0.000 1.049 50 V CA 2.060 64.311 62.300 -0.082 0.000 1.024 50 V CB -0.458 31.325 31.823 -0.067 0.000 0.648 50 V HN 0.356 nan 8.190 nan 0.000 0.447 51 E N -1.081 118.995 120.200 -0.207 0.000 2.072 51 E HA -0.114 4.243 4.350 0.011 0.000 0.190 51 E C 1.962 178.443 176.600 -0.199 0.000 0.982 51 E CA 1.412 57.648 56.400 -0.274 0.000 0.803 51 E CB -0.235 29.174 29.700 -0.486 0.000 0.755 51 E HN 0.784 nan 8.360 nan 0.000 0.453 52 Y N -1.574 118.700 120.300 -0.043 0.000 2.448 52 Y HA 0.188 4.744 4.550 0.010 0.000 0.289 52 Y C 1.877 177.737 175.900 -0.067 0.000 1.114 52 Y CA 0.249 58.321 58.100 -0.047 0.000 1.235 52 Y CB 0.363 38.800 38.460 -0.039 0.000 1.045 52 Y HN 0.108 nan 8.280 nan 0.000 0.554 53 A N -0.620 122.220 122.820 0.034 0.000 2.011 53 A HA 0.218 4.545 4.320 0.011 0.000 0.204 53 A C 0.952 178.438 177.584 -0.164 0.000 1.520 53 A CA 0.030 52.027 52.037 -0.067 0.000 0.819 53 A CB -0.737 18.205 19.000 -0.098 0.000 1.087 53 A HN -0.032 nan 8.150 nan 0.000 0.526 57 L N 0.057 121.243 121.223 -0.062 0.000 2.191 57 L HA 0.081 4.428 4.340 0.011 0.000 0.212 57 L C 1.273 178.140 176.870 -0.005 0.000 1.103 57 L CA 1.799 56.599 54.840 -0.067 0.000 0.769 57 L CB -0.451 41.490 42.059 -0.196 0.000 0.908 57 L HN 0.126 nan 8.230 nan 0.000 0.438 58 L N -1.645 119.582 121.223 0.007 0.000 3.122 58 L HA 0.384 4.730 4.340 0.011 0.000 0.274 58 L C 0.782 177.671 176.870 0.032 0.000 1.222 58 L CA -0.416 54.452 54.840 0.047 0.000 1.028 58 L CB -0.140 41.967 42.059 0.081 0.000 1.386 58 L HN 0.021 nan 8.230 nan 0.000 0.578 59 A N 0.059 122.891 122.820 0.019 0.000 2.386 59 A HA 0.220 4.547 4.320 0.011 0.000 0.246 59 A C 0.324 177.921 177.584 0.023 0.000 1.089 59 A CA -0.102 51.945 52.037 0.017 0.000 0.790 59 A CB 0.200 19.208 19.000 0.012 0.000 1.042 59 A HN 0.319 nan 8.150 nan 0.000 0.497 60 Q N 0.425 120.236 119.800 0.019 0.000 2.368 60 Q HA 0.134 4.481 4.340 0.011 0.000 0.331 60 Q C 0.740 176.755 176.000 0.025 0.000 1.086 60 Q CA 1.784 57.600 55.803 0.021 0.000 1.031 60 Q CB -0.121 28.627 28.738 0.017 0.000 1.125 60 Q HN 0.985 nan 8.270 nan 0.000 0.389 61 S N 0.808 116.527 115.700 0.032 0.000 3.319 61 S HA -0.258 4.219 4.470 0.011 0.000 0.319 61 S C 0.560 175.180 174.600 0.033 0.000 1.236 61 S CA 0.544 58.765 58.200 0.035 0.000 0.964 61 S CB -2.094 61.124 63.200 0.031 0.000 1.040 61 S HN 0.952 nan 8.310 nan 0.000 0.620 62 G N 1.710 110.530 108.800 0.033 0.000 2.588 62 G HA2 0.444 4.411 3.960 0.011 0.000 0.278 62 G HA3 0.444 4.411 3.960 0.011 0.000 0.278 62 G C -0.956 173.968 174.900 0.040 0.000 1.307 62 G CA -0.978 44.141 45.100 0.031 0.000 1.016 62 G HN 0.246 nan 8.290 nan 0.000 0.503 63 P HA -0.059 nan 4.420 nan 0.000 0.218 63 P C 1.017 178.357 177.300 0.066 0.000 1.146 63 P CA 1.126 64.255 63.100 0.048 0.000 0.820 63 P CB 0.062 31.786 31.700 0.040 0.000 0.778 64 L N -1.927 119.340 121.223 0.072 0.000 3.066 64 L HA 0.264 4.611 4.340 0.011 0.000 0.265 64 L C 0.759 177.677 176.870 0.080 0.000 1.232 64 L CA -0.075 54.820 54.840 0.091 0.000 1.031 64 L CB 0.051 42.183 42.059 0.122 0.000 1.379 64 L HN -0.228 nan 8.230 nan 0.000 0.563 65 D N 1.521 121.962 120.400 0.069 0.000 2.881 65 D HA 0.053 4.700 4.640 0.011 0.000 0.240 65 D C -0.537 175.809 176.300 0.077 0.000 1.249 65 D CA 0.339 54.376 54.000 0.061 0.000 0.839 65 D CB 0.260 41.091 40.800 0.051 0.000 1.042 65 D HN 0.208 nan 8.370 nan 0.000 0.475 66 D N 0.396 120.850 120.400 0.089 0.000 2.990 66 D HA 0.065 4.712 4.640 0.011 0.000 0.227 66 D C 0.809 177.179 176.300 0.115 0.000 1.249 66 D CA -0.549 53.523 54.000 0.120 0.000 0.891 66 D CB 1.621 42.495 40.800 0.124 0.000 1.647 66 D HN 0.022 nan 8.370 nan 0.000 0.530 67 I N 2.621 123.271 120.570 0.134 0.000 2.353 67 I HA -0.176 4.000 4.170 0.011 0.000 0.248 67 I C 1.350 177.536 176.117 0.114 0.000 1.119 67 I CA 0.818 62.175 61.300 0.095 0.000 1.417 67 I CB 0.332 38.373 38.000 0.069 0.000 1.078 67 I HN 0.394 nan 8.210 nan 0.000 0.421 68 D N 0.017 120.514 120.400 0.162 0.000 2.117 68 D HA -0.189 4.457 4.640 0.011 0.000 0.197 68 D C 2.126 178.506 176.300 0.133 0.000 0.987 68 D CA 1.512 55.597 54.000 0.141 0.000 0.829 68 D CB -0.463 40.431 40.800 0.157 0.000 0.961 68 D HN 0.345 nan 8.370 nan 0.000 0.460 69 V N 1.162 121.151 119.914 0.125 0.000 2.307 69 V HA -0.142 3.984 4.120 0.011 0.000 0.245 69 V C 2.264 178.436 176.094 0.129 0.000 1.045 69 V CA 2.217 64.588 62.300 0.120 0.000 1.024 69 V CB -0.531 31.354 31.823 0.103 0.000 0.651 69 V HN 0.153 nan 8.190 nan 0.000 0.449 70 A N 0.044 122.936 122.820 0.121 0.000 1.917 70 A HA -0.190 4.137 4.320 0.011 0.000 0.219 70 A C 2.262 179.925 177.584 0.132 0.000 1.182 70 A CA 2.406 54.517 52.037 0.123 0.000 0.633 70 A CB -0.799 18.261 19.000 0.101 0.000 0.819 70 A HN 0.621 nan 8.150 nan 0.000 0.448 71 L N -1.205 120.095 121.223 0.128 0.000 2.017 71 L HA -0.216 4.130 4.340 0.011 0.000 0.208 71 L C 2.965 180.009 176.870 0.290 0.000 1.073 71 L CA 1.553 56.494 54.840 0.169 0.000 0.745 71 L CB -0.446 41.668 42.059 0.091 0.000 0.894 71 L HN 0.402 nan 8.230 nan 0.000 0.432 72 R N -0.350 120.311 120.500 0.268 0.000 2.083 72 R HA -0.206 4.141 4.340 0.011 0.000 0.237 72 R C 2.271 178.679 176.300 0.179 0.000 1.137 72 R CA 1.344 57.594 56.100 0.250 0.000 0.951 72 R CB -0.575 29.839 30.300 0.190 0.000 0.851 72 R HN 0.361 nan 8.270 nan 0.000 0.434 73 L N 0.888 122.203 121.223 0.154 0.000 1.989 73 L HA -0.235 4.112 4.340 0.011 0.000 0.211 73 L C 2.395 179.339 176.870 0.124 0.000 1.071 73 L CA 1.707 56.625 54.840 0.130 0.000 0.749 73 L CB -0.311 41.834 42.059 0.144 0.000 0.890 73 L HN 0.231 nan 8.230 nan 0.000 0.431 74 I N -1.690 118.971 120.570 0.151 0.000 2.226 74 I HA -0.363 3.813 4.170 0.011 0.000 0.245 74 I C 2.434 178.642 176.117 0.152 0.000 1.100 74 I CA 1.289 62.681 61.300 0.153 0.000 1.374 74 I CB -0.450 37.649 38.000 0.165 0.000 1.057 74 I HN 0.276 nan 8.210 nan 0.000 0.413 75 Y N 1.597 121.884 120.300 -0.022 0.000 2.200 75 Y HA -0.143 4.413 4.550 0.010 0.000 0.290 75 Y C 2.554 178.380 175.900 -0.123 0.000 1.137 75 Y CA 0.959 58.974 58.100 -0.142 0.000 1.163 75 Y CB -0.533 37.686 38.460 -0.401 0.000 0.988 75 Y HN 0.101 nan 8.280 nan 0.000 0.518 76 A N -0.386 122.421 122.820 -0.023 0.000 2.019 76 A HA -0.107 4.220 4.320 0.011 0.000 0.219 76 A C 2.009 179.546 177.584 -0.079 0.000 1.164 76 A CA 1.431 53.415 52.037 -0.089 0.000 0.644 76 A CB -1.015 17.978 19.000 -0.012 0.000 0.805 76 A HN 0.484 nan 8.150 nan 0.000 0.449 77 L N -0.757 120.447 121.223 -0.032 0.000 2.612 77 L HA 0.265 4.611 4.340 0.011 0.000 0.230 77 L C 1.332 178.174 176.870 -0.048 0.000 1.140 77 L CA 0.200 55.026 54.840 -0.024 0.000 0.896 77 L CB -0.850 41.212 42.059 0.004 0.000 1.065 77 L HN 0.592 nan 8.230 nan 0.000 0.447 84 L N 2.066 122.711 121.223 -0.963 0.000 2.017 84 L HA -0.041 4.306 4.340 0.011 0.000 0.208 84 L C 2.649 179.275 176.870 -0.407 0.000 1.073 84 L CA 2.788 57.036 54.840 -0.987 0.000 0.745 84 L CB -1.759 39.559 42.059 -1.236 0.000 0.894 84 L HN 0.225 nan 8.230 nan 0.000 0.432 85 Y N 0.035 120.044 120.300 -0.484 0.000 2.165 85 Y HA -0.275 4.281 4.550 0.009 0.000 0.286 85 Y C 2.368 178.092 175.900 -0.293 0.000 1.155 85 Y CA 2.119 59.930 58.100 -0.482 0.000 1.164 85 Y CB -0.394 37.474 38.460 -0.988 0.000 0.978 85 Y HN 0.276 nan 8.280 nan 0.000 0.513 86 A N 0.257 123.025 122.820 -0.087 0.000 1.865 86 A HA -0.242 4.084 4.320 0.011 0.000 0.217 86 A C 1.886 179.543 177.584 0.122 0.000 1.191 86 A CA 2.185 54.230 52.037 0.013 0.000 0.623 86 A CB -1.078 18.037 19.000 0.191 0.000 0.826 86 A HN 0.542 nan 8.150 nan 0.000 0.444 87 D N 0.045 120.522 120.400 0.128 0.000 2.106 87 D HA -0.167 4.480 4.640 0.011 0.000 0.191 87 D C 1.786 178.228 176.300 0.237 0.000 0.997 87 D CA 1.806 55.932 54.000 0.210 0.000 0.834 87 D CB -0.345 40.570 40.800 0.191 0.000 0.956 87 D HN 0.574 nan 8.370 nan 0.000 0.448 88 I N -0.013 120.558 120.570 0.001 0.000 2.500 88 I HA -0.140 4.036 4.170 0.011 0.000 0.252 88 I C 2.120 178.239 176.117 0.003 0.000 1.142 88 I CA 0.815 62.116 61.300 0.002 0.000 1.451 88 I CB -0.478 37.429 38.000 -0.155 0.000 1.093 88 I HN -0.075 nan 8.210 nan 0.000 0.430 89 T N -0.141 114.263 114.554 -0.249 0.000 2.720 89 T HA -0.211 4.145 4.350 0.011 0.000 0.268 89 T C 1.790 176.455 174.700 -0.059 0.000 1.037 89 T CA 1.821 63.742 62.100 -0.299 0.000 1.144 89 T CB -0.451 68.021 68.868 -0.659 0.000 0.864 89 T HN 0.440 nan 8.240 nan 0.000 0.444 90 H N -0.288 118.850 119.070 0.113 0.000 2.353 90 H HA 0.010 4.573 4.556 0.013 0.000 0.300 90 H C 1.935 177.542 175.328 0.464 0.000 1.090 90 H CA 1.545 57.752 56.048 0.265 0.000 1.327 90 H CB -0.339 29.538 29.762 0.192 0.000 1.383 90 H HN 0.263 nan 8.280 nan 0.000 0.508 91 F N -0.066 120.171 119.950 0.479 0.000 2.126 91 F HA -0.258 4.275 4.527 0.009 0.000 0.299 91 F C 2.872 178.860 175.800 0.314 0.000 1.096 91 F CA 1.614 59.877 58.000 0.438 0.000 1.255 91 F CB -0.423 38.758 39.000 0.302 0.000 0.997 91 F HN 0.111 nan 8.300 nan 0.000 0.479 92 S N -0.780 115.185 115.700 0.442 0.000 2.371 92 S HA -0.201 4.275 4.470 0.011 0.000 0.224 92 S C 2.031 176.860 174.600 0.382 0.000 1.029 92 S CA 1.243 59.660 58.200 0.362 0.000 0.978 92 S CB -0.285 63.092 63.200 0.296 0.000 0.833 92 S HN 0.442 nan 8.310 nan 0.000 0.466 93 Q N -0.644 119.364 119.800 0.348 0.000 2.030 93 Q HA -0.163 4.183 4.340 0.011 0.000 0.204 93 Q C 1.911 178.114 176.000 0.339 0.000 0.986 93 Q CA 2.237 58.237 55.803 0.328 0.000 0.843 93 Q CB -0.378 28.476 28.738 0.193 0.000 0.904 93 Q HN 0.801 nan 8.270 nan 0.000 0.420 94 Y N -0.401 119.945 120.300 0.076 0.000 2.145 94 Y HA -0.308 4.249 4.550 0.010 0.000 0.286 94 Y C 2.153 178.086 175.900 0.055 0.000 1.145 94 Y CA 0.843 58.891 58.100 -0.086 0.000 1.148 94 Y CB -0.174 37.911 38.460 -0.625 0.000 0.981 94 Y HN 0.445 nan 8.280 nan 0.000 0.507 95 W N 1.144 122.415 121.300 -0.048 0.000 2.335 95 W HA -0.282 4.384 4.660 0.009 0.000 0.311 95 W C 2.038 178.477 176.519 -0.134 0.000 1.213 95 W CA 2.092 59.333 57.345 -0.174 0.000 1.274 95 W CB -0.716 28.624 29.460 -0.200 0.000 1.148 95 W HN 0.279 nan 8.180 nan 0.000 0.498 96 H N -0.840 118.083 119.070 -0.244 0.000 2.353 96 H HA -0.264 4.298 4.556 0.010 0.000 0.298 96 H C 1.957 177.135 175.328 -0.251 0.000 1.103 96 H CA 2.293 58.139 56.048 -0.337 0.000 1.293 96 H CB -1.270 28.435 29.762 -0.095 0.000 1.372 96 H HN 0.343 nan 8.280 nan 0.000 0.501 97 Y N 1.364 121.641 120.300 -0.039 0.000 2.181 97 Y HA -0.170 4.387 4.550 0.012 0.000 0.288 97 Y C 2.507 178.332 175.900 -0.125 0.000 1.146 97 Y CA 1.086 59.173 58.100 -0.021 0.000 1.164 97 Y CB -0.479 38.058 38.460 0.127 0.000 0.982 97 Y HN -0.008 nan 8.280 nan 0.000 0.515 98 L N 0.143 121.320 121.223 -0.077 0.000 2.141 98 L HA -0.196 4.150 4.340 0.011 0.000 0.209 98 L C 2.348 179.078 176.870 -0.234 0.000 1.094 98 L CA 1.685 56.453 54.840 -0.119 0.000 0.763 98 L CB -0.531 41.519 42.059 -0.015 0.000 0.908 98 L HN 0.348 nan 8.230 nan 0.000 0.437 99 N N -0.512 117.855 118.700 -0.555 0.000 2.395 99 N HA -0.091 4.656 4.740 0.011 0.000 0.175 99 N C 1.442 176.730 175.510 -0.369 0.000 1.029 99 N CA 0.532 53.232 53.050 -0.582 0.000 0.897 99 N CB 0.432 38.155 38.487 -1.273 0.000 0.991 99 N HN 0.385 nan 8.380 nan 0.000 0.441 100 E N -0.814 119.178 120.200 -0.346 0.000 2.413 100 E HA 0.025 4.382 4.350 0.011 0.000 0.203 100 E C 1.094 177.537 176.600 -0.262 0.000 0.957 100 E CA 0.264 56.517 56.400 -0.245 0.000 0.950 100 E CB 0.618 30.213 29.700 -0.174 0.000 0.957 100 E HN 0.109 nan 8.360 nan 0.000 0.497 101 Q N -0.212 119.355 119.800 -0.388 0.000 2.589 101 Q HA 0.124 4.471 4.340 0.011 0.000 0.216 101 Q C -0.920 174.793 176.000 -0.479 0.000 0.774 101 Q CA 0.619 56.135 55.803 -0.479 0.000 0.909 101 Q CB 1.266 29.529 28.738 -0.792 0.000 1.283 101 Q HN -0.033 nan 8.270 nan 0.000 0.597 102 D N -0.353 119.697 120.400 -0.583 0.000 2.452 102 D HA 0.110 4.757 4.640 0.011 0.000 0.226 102 D C -0.761 175.416 176.300 -0.205 0.000 1.366 102 D CA 0.060 53.864 54.000 -0.327 0.000 0.986 102 D CB 0.898 41.576 40.800 -0.205 0.000 1.420 102 D HN 0.167 nan 8.370 nan 0.000 0.583 103 E N 0.626 120.689 120.200 -0.228 0.000 2.481 103 E HA 0.013 4.370 4.350 0.011 0.000 0.195 103 E C 1.630 178.129 176.600 -0.169 0.000 1.047 103 E CA 0.768 57.005 56.400 -0.272 0.000 0.867 103 E CB -0.058 29.278 29.700 -0.606 0.000 0.858 103 E HN 0.460 nan 8.360 nan 0.000 0.513 104 T N -1.902 112.593 114.554 -0.098 0.000 2.951 104 T HA 0.063 4.419 4.350 0.011 0.000 0.268 104 T C -1.314 173.383 174.700 -0.006 0.000 1.073 104 T CA -0.356 61.711 62.100 -0.056 0.000 1.134 104 T CB -1.352 67.495 68.868 -0.035 0.000 0.884 104 T HN 0.001 nan 8.240 nan 0.000 0.479 105 P HA 0.420 nan 4.420 nan 0.000 0.267 105 P C 0.352 177.643 177.300 -0.016 0.000 1.201 105 P CA 0.047 63.185 63.100 0.064 0.000 0.775 105 P CB 0.380 32.172 31.700 0.155 0.000 0.854 106 G N -0.219 108.571 108.800 -0.017 0.000 2.735 106 G HA2 0.388 4.355 3.960 0.011 0.000 0.301 106 G HA3 0.388 4.355 3.960 0.011 0.000 0.301 106 G C 0.090 174.933 174.900 -0.095 0.000 1.279 106 G CA -0.738 44.284 45.100 -0.130 0.000 1.019 106 G HN 0.359 nan 8.290 nan 0.000 0.497 107 F N 0.206 120.188 119.950 0.052 0.000 2.269 107 F HA 0.038 4.572 4.527 0.012 0.000 0.301 107 F C 2.582 178.401 175.800 0.030 0.000 1.082 107 F CA 1.271 59.269 58.000 -0.003 0.000 1.360 107 F CB 0.331 39.275 39.000 -0.093 0.000 1.041 107 F HN 0.385 nan 8.300 nan 0.000 0.512 108 A N -1.243 121.739 122.820 0.271 0.000 2.500 108 A HA 0.172 4.499 4.320 0.011 0.000 0.267 108 A C -0.145 177.624 177.584 0.308 0.000 1.290 108 A CA -0.309 51.941 52.037 0.355 0.000 0.928 108 A CB -0.423 18.816 19.000 0.398 0.000 1.066 108 A HN -0.032 nan 8.150 nan 0.000 0.516 109 D N -0.068 120.479 120.400 0.245 0.000 2.312 109 D HA 0.248 4.895 4.640 0.011 0.000 0.248 109 D C 0.301 176.749 176.300 0.247 0.000 1.086 109 D CA -0.477 53.644 54.000 0.201 0.000 0.948 109 D CB 0.760 41.654 40.800 0.155 0.000 1.162 109 D HN -0.003 nan 8.370 nan 0.000 0.446 110 D N 0.316 120.832 120.400 0.194 0.000 2.123 110 D HA -0.144 4.503 4.640 0.011 0.000 0.196 110 D C 1.884 178.313 176.300 0.214 0.000 0.992 110 D CA 0.646 54.776 54.000 0.216 0.000 0.833 110 D CB -0.059 40.826 40.800 0.142 0.000 0.954 110 D HN 0.390 nan 8.370 nan 0.000 0.455 111 I N 0.426 121.079 120.570 0.139 0.000 2.226 111 I HA -0.275 3.901 4.170 0.011 0.000 0.245 111 I C 1.849 177.970 176.117 0.007 0.000 1.100 111 I CA 1.235 62.561 61.300 0.044 0.000 1.374 111 I CB -0.029 37.979 38.000 0.013 0.000 1.057 111 I HN -0.045 nan 8.210 nan 0.000 0.413 112 T N 0.766 115.416 114.554 0.160 0.000 2.746 112 T HA -0.252 4.105 4.350 0.011 0.000 0.267 112 T C 1.459 176.298 174.700 0.231 0.000 1.039 112 T CA 1.641 63.875 62.100 0.222 0.000 1.142 112 T CB -0.490 68.561 68.868 0.305 0.000 0.866 112 T HN 0.589 nan 8.240 nan 0.000 0.444 113 W N 2.362 123.729 121.300 0.112 0.000 2.333 113 W HA -0.184 4.483 4.660 0.011 0.000 0.316 113 W C 1.605 178.155 176.519 0.051 0.000 1.215 113 W CA 1.407 58.818 57.345 0.109 0.000 1.278 113 W CB -0.347 29.196 29.460 0.138 0.000 1.154 113 W HN 0.229 nan 8.180 nan 0.000 0.486 114 D N -0.034 120.382 120.400 0.028 0.000 2.190 114 D HA -0.231 4.416 4.640 0.011 0.000 0.200 114 D C 1.790 177.955 176.300 -0.225 0.000 0.992 114 D CA 1.726 55.663 54.000 -0.105 0.000 0.854 114 D CB -0.919 39.869 40.800 -0.020 0.000 0.936 114 D HN 0.237 nan 8.370 nan 0.000 0.462 115 F N 1.605 121.324 119.950 -0.386 0.000 2.060 115 F HA -0.157 4.377 4.527 0.012 0.000 0.295 115 F C 2.326 177.857 175.800 -0.448 0.000 1.120 115 F CA 1.351 59.064 58.000 -0.477 0.000 1.205 115 F CB -0.311 38.287 39.000 -0.670 0.000 0.986 115 F HN -0.074 nan 8.300 nan 0.000 0.470 116 I N -1.214 118.990 120.570 -0.610 0.000 2.264 116 I HA -0.224 3.953 4.170 0.011 0.000 0.248 116 I C 2.171 177.844 176.117 -0.740 0.000 1.111 116 I CA 1.754 62.624 61.300 -0.718 0.000 1.382 116 I CB -1.239 36.518 38.000 -0.404 0.000 1.060 116 I HN 0.046 nan 8.210 nan 0.000 0.418 117 S N 1.263 116.509 115.700 -0.757 0.000 2.462 117 S HA -0.111 4.366 4.470 0.011 0.000 0.243 117 S C 1.335 175.607 174.600 -0.546 0.000 1.003 117 S CA 1.418 59.233 58.200 -0.643 0.000 0.970 117 S CB -0.569 62.311 63.200 -0.534 0.000 0.762 117 S HN 0.604 nan 8.310 nan 0.000 0.510 118 N N 0.519 118.851 118.700 -0.614 0.000 2.200 118 N HA 0.162 4.909 4.740 0.011 0.000 0.224 118 N C -0.926 174.184 175.510 -0.668 0.000 1.179 118 N CA 0.111 52.801 53.050 -0.600 0.000 0.877 118 N CB 1.205 39.313 38.487 -0.632 0.000 1.072 118 N HN 0.105 nan 8.380 nan 0.000 0.519 119 V N 1.977 121.512 119.914 -0.632 0.000 2.318 119 V HA 0.152 4.279 4.120 0.011 0.000 0.271 119 V C 0.905 176.830 176.094 -0.282 0.000 1.030 119 V CA -0.476 61.565 62.300 -0.433 0.000 0.844 119 V CB 0.959 32.491 31.823 -0.486 0.000 1.015 119 V HN 0.132 nan 8.190 nan 0.000 0.460 120 N N 2.689 121.313 118.700 -0.126 0.000 2.149 120 N HA -0.199 4.547 4.740 0.011 0.000 0.188 120 N C 1.996 177.412 175.510 -0.157 0.000 1.019 120 N CA 1.455 54.437 53.050 -0.114 0.000 0.857 120 N CB -0.107 38.399 38.487 0.032 0.000 0.997 120 N HN 0.773 nan 8.380 nan 0.000 0.426 121 S N 0.008 115.683 115.700 -0.042 0.000 2.469 121 S HA -0.030 4.447 4.470 0.011 0.000 0.238 121 S C 1.685 176.214 174.600 -0.119 0.000 0.998 121 S CA 0.618 58.772 58.200 -0.077 0.000 0.957 121 S CB -0.411 62.834 63.200 0.074 0.000 0.764 121 S HN 0.277 nan 8.310 nan 0.000 0.514 122 I N 1.180 121.644 120.570 -0.177 0.000 2.368 122 I HA -0.078 4.099 4.170 0.011 0.000 0.238 122 I C 2.693 178.581 176.117 -0.382 0.000 1.076 122 I CA 1.025 62.182 61.300 -0.238 0.000 1.397 122 I CB -1.242 36.592 38.000 -0.277 0.000 1.141 122 I HN 0.183 nan 8.210 nan 0.000 0.430 123 T N 0.890 115.076 114.554 -0.613 0.000 2.684 123 T HA -0.356 4.001 4.350 0.011 0.000 0.259 123 T C 2.004 176.503 174.700 -0.334 0.000 1.086 123 T CA 2.222 63.917 62.100 -0.674 0.000 1.155 123 T CB -0.427 68.180 68.868 -0.435 0.000 0.848 123 T HN 0.192 nan 8.240 nan 0.000 0.464 124 R N 1.099 121.450 120.500 -0.249 0.000 2.148 124 R HA 0.115 4.461 4.340 0.011 0.000 0.223 124 R C 1.084 177.316 176.300 -0.113 0.000 1.088 124 R CA 0.283 56.275 56.100 -0.180 0.000 0.985 124 R CB -0.101 30.053 30.300 -0.243 0.000 0.880 124 R HN 0.233 nan 8.270 nan 0.000 0.451 125 N N 0.734 119.378 118.700 -0.094 0.000 2.421 125 N HA 0.035 4.781 4.740 0.011 0.000 0.260 125 N C 0.363 175.892 175.510 0.031 0.000 1.173 125 N CA 0.188 53.216 53.050 -0.037 0.000 0.960 125 N CB 1.180 39.648 38.487 -0.033 0.000 1.273 125 N HN 0.186 nan 8.380 nan 0.000 0.497 126 A N 3.285 126.120 122.820 0.025 0.000 1.841 126 A HA -0.216 4.111 4.320 0.011 0.000 0.216 126 A C 2.181 179.804 177.584 0.066 0.000 1.199 126 A CA 2.509 54.580 52.037 0.057 0.000 0.621 126 A CB -1.312 17.705 19.000 0.028 0.000 0.835 126 A HN 0.727 nan 8.150 nan 0.000 0.445 127 T N -1.047 113.529 114.554 0.037 0.000 2.635 127 T HA -0.247 4.109 4.350 0.011 0.000 0.267 127 T C 1.855 176.578 174.700 0.039 0.000 1.040 127 T CA 1.699 63.817 62.100 0.030 0.000 1.156 127 T CB -0.897 67.980 68.868 0.016 0.000 0.863 127 T HN 0.315 nan 8.240 nan 0.000 0.430 128 L N -0.265 120.983 121.223 0.043 0.000 1.933 128 L HA -0.119 4.228 4.340 0.011 0.000 0.220 128 L C 2.571 179.504 176.870 0.105 0.000 1.078 128 L CA 2.141 57.012 54.840 0.051 0.000 0.773 128 L CB -0.724 41.358 42.059 0.038 0.000 0.890 128 L HN 0.340 nan 8.230 nan 0.000 0.434 129 Y N 0.322 120.610 120.300 -0.021 0.000 2.132 129 Y HA -0.422 4.135 4.550 0.012 0.000 0.280 129 Y C 2.270 178.200 175.900 0.050 0.000 1.193 129 Y CA 1.849 59.947 58.100 -0.002 0.000 1.157 129 Y CB -0.093 38.344 38.460 -0.039 0.000 0.966 129 Y HN 0.462 nan 8.280 nan 0.000 0.511 130 D N -0.192 120.207 120.400 -0.003 0.000 2.117 130 D HA -0.169 4.478 4.640 0.011 0.000 0.198 130 D C 2.262 178.538 176.300 -0.041 0.000 0.982 130 D CA 1.278 55.243 54.000 -0.058 0.000 0.828 130 D CB -0.605 40.197 40.800 0.004 0.000 0.967 130 D HN 0.489 nan 8.370 nan 0.000 0.464 131 A N 0.721 123.537 122.820 -0.007 0.000 1.883 131 A HA -0.127 4.200 4.320 0.011 0.000 0.217 131 A C 1.307 178.880 177.584 -0.018 0.000 1.186 131 A CA 0.633 52.665 52.037 -0.009 0.000 0.624 131 A CB -0.679 18.312 19.000 -0.015 0.000 0.822 131 A HN 0.185 nan 8.150 nan 0.000 0.444 138 A N -0.060 122.767 122.820 0.011 0.000 2.373 138 A HA 0.793 5.120 4.320 0.011 0.000 0.291 138 A C -0.280 177.301 177.584 -0.005 0.000 1.171 138 A CA 0.119 52.175 52.037 0.031 0.000 0.922 138 A CB 0.836 19.895 19.000 0.098 0.000 1.400 138 A HN 0.207 nan 8.150 nan 0.000 0.474 143 W N 3.553 124.844 121.300 -0.015 0.000 2.308 143 W HA 0.607 5.274 4.660 0.012 0.000 0.311 143 W C 0.918 177.443 176.519 0.010 0.000 1.088 143 W CA -0.264 57.081 57.345 0.001 0.000 1.309 143 W CB 1.196 30.652 29.460 -0.007 0.000 1.229 143 W HN 0.306 nan 8.180 nan 0.000 0.427 144 S N 0.952 116.837 115.700 0.308 0.000 2.560 144 S HA -0.068 4.409 4.470 0.011 0.000 0.276 144 S C 1.062 175.785 174.600 0.205 0.000 1.350 144 S CA -0.233 58.086 58.200 0.198 0.000 1.024 144 S CB 1.246 64.545 63.200 0.165 0.000 0.864 144 S HN 0.655 nan 8.310 nan 0.000 0.536 145 E N 1.514 121.810 120.200 0.160 0.000 2.051 145 E HA -0.180 4.177 4.350 0.011 0.000 0.192 145 E C 2.385 179.098 176.600 0.187 0.000 0.991 145 E CA 1.354 57.862 56.400 0.181 0.000 0.799 145 E CB -0.498 29.287 29.700 0.140 0.000 0.748 145 E HN 0.861 nan 8.360 nan 0.000 0.449 146 A N 1.188 124.091 122.820 0.140 0.000 1.933 146 A HA -0.197 4.130 4.320 0.011 0.000 0.218 146 A C 2.095 179.724 177.584 0.076 0.000 1.175 146 A CA 1.513 53.614 52.037 0.108 0.000 0.628 146 A CB -0.426 18.627 19.000 0.089 0.000 0.814 146 A HN 0.079 nan 8.150 nan 0.000 0.444 147 R N -1.841 118.719 120.500 0.101 0.000 2.115 147 R HA -0.063 4.284 4.340 0.011 0.000 0.230 147 R C 1.863 178.158 176.300 -0.008 0.000 1.111 147 R CA 1.519 57.646 56.100 0.045 0.000 0.976 147 R CB -0.344 30.027 30.300 0.118 0.000 0.870 147 R HN 0.599 nan 8.270 nan 0.000 0.445 148 F N 0.134 120.035 119.950 -0.081 0.000 2.234 148 F HA -0.068 4.465 4.527 0.011 0.000 0.296 148 F C 2.116 177.874 175.800 -0.069 0.000 1.089 148 F CA 1.104 59.032 58.000 -0.119 0.000 1.343 148 F CB -0.021 38.935 39.000 -0.074 0.000 1.040 148 F HN -0.045 nan 8.300 nan 0.000 0.498 149 S N 0.524 116.142 115.700 -0.137 0.000 2.353 149 S HA -0.079 4.398 4.470 0.011 0.000 0.222 149 S C 1.522 175.900 174.600 -0.370 0.000 1.035 149 S CA 0.846 58.939 58.200 -0.178 0.000 1.025 149 S CB -1.243 62.013 63.200 0.093 0.000 0.902 149 S HN 0.545 nan 8.310 nan 0.000 0.440 153 K N 0.905 120.931 120.400 -0.622 0.000 2.057 153 K HA -0.148 4.179 4.320 0.011 0.000 0.206 153 K C 1.890 178.290 176.600 -0.332 0.000 1.050 153 K CA 2.163 58.012 56.287 -0.730 0.000 0.935 153 K CB -0.137 31.810 32.500 -0.921 0.000 0.715 153 K HN 0.586 nan 8.250 nan 0.000 0.439 154 T N 0.886 115.299 114.554 -0.235 0.000 2.665 154 T HA -0.194 4.162 4.350 0.011 0.000 0.268 154 T C 1.905 176.564 174.700 -0.068 0.000 1.035 154 T CA 1.525 63.559 62.100 -0.111 0.000 1.151 154 T CB -0.401 68.404 68.868 -0.105 0.000 0.862 154 T HN 0.409 nan 8.240 nan 0.000 0.438 155 A N 1.408 124.168 122.820 -0.101 0.000 1.902 155 A HA -0.014 4.312 4.320 0.011 0.000 0.217 155 A C 2.249 179.833 177.584 -0.001 0.000 1.181 155 A CA 1.081 53.086 52.037 -0.053 0.000 0.623 155 A CB -0.755 18.206 19.000 -0.066 0.000 0.818 155 A HN 0.315 nan 8.150 nan 0.000 0.443 156 L N -0.085 121.114 121.223 -0.040 0.000 2.017 156 L HA -0.136 4.210 4.340 0.011 0.000 0.208 156 L C 2.715 179.795 176.870 0.349 0.000 1.073 156 L CA 2.507 57.408 54.840 0.103 0.000 0.745 156 L CB -1.860 40.032 42.059 -0.278 0.000 0.894 156 L HN 0.392 nan 8.230 nan 0.000 0.432 157 T N 0.085 114.834 114.554 0.325 0.000 2.699 157 T HA -0.196 4.161 4.350 0.011 0.000 0.268 157 T C 1.940 176.740 174.700 0.166 0.000 1.036 157 T CA 0.980 63.283 62.100 0.338 0.000 1.147 157 T CB -0.262 68.742 68.868 0.225 0.000 0.862 157 T HN 0.098 nan 8.240 nan 0.000 0.446 158 L N 1.111 122.396 121.223 0.104 0.000 2.046 158 L HA -0.019 4.328 4.340 0.011 0.000 0.208 158 L C 2.765 179.679 176.870 0.074 0.000 1.077 158 L CA 2.018 56.894 54.840 0.060 0.000 0.747 158 L CB -1.538 40.537 42.059 0.026 0.000 0.896 158 L HN 0.274 nan 8.230 nan 0.000 0.432 159 A N -0.532 122.367 122.820 0.131 0.000 1.908 159 A HA -0.211 4.116 4.320 0.011 0.000 0.218 159 A C 2.401 180.000 177.584 0.025 0.000 1.181 159 A CA 2.179 54.307 52.037 0.152 0.000 0.627 159 A CB -1.069 18.141 19.000 0.350 0.000 0.818 159 A HN 0.394 nan 8.150 nan 0.000 0.445 160 V N -1.354 118.555 119.914 -0.007 0.000 2.358 160 V HA -0.164 3.963 4.120 0.011 0.000 0.246 160 V C 2.187 178.211 176.094 -0.117 0.000 1.047 160 V CA 3.106 65.286 62.300 -0.201 0.000 1.035 160 V CB -1.251 30.453 31.823 -0.199 0.000 0.658 160 V HN 0.478 nan 8.190 nan 0.000 0.452 161 T N 0.375 114.906 114.554 -0.038 0.000 2.803 161 T HA -0.150 4.206 4.350 0.011 0.000 0.269 161 T C 1.777 176.469 174.700 -0.014 0.000 1.052 161 T CA 2.409 64.493 62.100 -0.025 0.000 1.136 161 T CB -0.426 68.442 68.868 -0.001 0.000 0.864 161 T HN 0.746 nan 8.240 nan 0.000 0.467 162 T N 0.640 115.200 114.554 0.009 0.000 3.009 162 T HA -0.004 4.353 4.350 0.011 0.000 0.258 162 T C 2.237 176.975 174.700 0.063 0.000 1.063 162 T CA 0.955 63.085 62.100 0.050 0.000 1.139 162 T CB -0.344 68.571 68.868 0.078 0.000 0.890 162 T HN 0.315 nan 8.240 nan 0.000 0.471 163 T N 2.801 117.356 114.554 0.001 0.000 2.708 163 T HA -0.034 4.323 4.350 0.011 0.000 0.266 163 T C 1.840 176.472 174.700 -0.114 0.000 1.037 163 T CA 0.779 62.830 62.100 -0.081 0.000 1.146 163 T CB -0.354 68.398 68.868 -0.193 0.000 0.865 163 T HN 0.053 nan 8.240 nan 0.000 0.435 164 L N 1.274 122.434 121.223 -0.105 0.000 2.012 164 L HA -0.046 4.301 4.340 0.011 0.000 0.210 164 L C 2.430 179.265 176.870 -0.059 0.000 1.073 164 L CA 1.693 56.476 54.840 -0.096 0.000 0.748 164 L CB -0.922 41.085 42.059 -0.087 0.000 0.891 164 L HN 0.097 nan 8.230 nan 0.000 0.431 165 K N -0.105 120.279 120.400 -0.026 0.000 2.044 165 K HA -0.210 4.117 4.320 0.011 0.000 0.210 165 K C 1.870 178.473 176.600 0.004 0.000 1.049 165 K CA 1.165 57.452 56.287 0.000 0.000 0.927 165 K CB -0.376 32.136 32.500 0.021 0.000 0.713 165 K HN 0.239 nan 8.250 nan 0.000 0.443 166 E N 0.440 120.642 120.200 0.003 0.000 2.533 166 E HA -0.020 4.337 4.350 0.011 0.000 0.201 166 E C 0.926 177.452 176.600 -0.123 0.000 1.097 166 E CA 0.235 56.624 56.400 -0.019 0.000 0.887 166 E CB -0.104 29.598 29.700 0.003 0.000 0.855 166 E HN 0.176 nan 8.360 nan 0.000 0.540 167 L N -0.114 121.039 121.223 -0.116 0.000 2.857 167 L HA 0.198 4.544 4.340 0.011 0.000 0.249 167 L C 0.170 177.102 176.870 0.103 0.000 1.172 167 L CA -0.070 54.667 54.840 -0.171 0.000 0.980 167 L CB 0.261 42.192 42.059 -0.214 0.000 1.299 167 L HN 0.077 nan 8.230 nan 0.000 0.535 168 T N 0.000 114.619 114.554 0.108 0.000 3.816 168 T HA 0.000 4.357 4.350 0.011 0.000 0.228 168 T CA 0.000 62.185 62.100 0.142 0.000 1.349 168 T CB 0.000 68.908 68.868 0.066 0.000 0.612 168 T HN 0.000 nan 8.240 nan 0.000 0.658