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 2qww_1_H DATA FIRST_RESID 2 DATA SEQUENCE VGINTDTENI SELLKTYWSI QRISAGYADQ NAASLGLTIQ QLAXINVIYS DATA SEQUENCE TPGISVADLT KRLIITGSSA AANVDGLISL GLVVKLNXXX XXXXXDLTLK DATA SEQUENCE LSKKGEDLSK RSTANAFXYK AXXKVFENLT ENEIEELIRL NKKVETLLKK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.088 176.094 -0.009 0.000 1.182 2 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 2 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 3 G N 1.278 110.073 108.800 -0.008 0.000 2.484 3 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.218 3 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.218 3 G C 1.209 176.105 174.900 -0.006 0.000 1.130 3 G CA 1.309 46.405 45.100 -0.006 0.000 0.784 3 G HN 0.895 nan 8.290 nan 0.000 0.543 4 I N -2.376 118.191 120.570 -0.006 0.000 3.427 4 I HA 0.260 4.429 4.170 -0.001 0.000 0.288 4 I C -0.027 176.086 176.117 -0.006 0.000 1.249 4 I CA -0.446 60.850 61.300 -0.006 0.000 1.421 4 I CB -0.098 37.898 38.000 -0.005 0.000 1.086 4 I HN -0.216 nan 8.210 nan 0.000 0.448 5 N N 3.179 121.874 118.700 -0.007 0.000 2.508 5 N HA 0.146 4.885 4.740 -0.001 0.000 0.264 5 N C 0.308 175.813 175.510 -0.007 0.000 1.216 5 N CA 0.372 53.417 53.050 -0.008 0.000 0.943 5 N CB 0.923 39.404 38.487 -0.011 0.000 1.113 5 N HN 0.365 nan 8.380 nan 0.000 0.447 6 T N -2.112 112.438 114.554 -0.007 0.000 2.816 6 T HA 0.171 4.521 4.350 -0.001 0.000 0.282 6 T C 0.781 175.477 174.700 -0.006 0.000 0.993 6 T CA -0.554 61.542 62.100 -0.006 0.000 0.994 6 T CB 0.762 69.626 68.868 -0.006 0.000 1.025 6 T HN 0.270 nan 8.240 nan 0.000 0.529 7 D N 0.846 121.244 120.400 -0.004 0.000 2.123 7 D HA -0.106 4.533 4.640 -0.001 0.000 0.196 7 D C 2.182 178.480 176.300 -0.004 0.000 0.992 7 D CA 1.697 55.695 54.000 -0.003 0.000 0.833 7 D CB -0.605 40.195 40.800 0.000 0.000 0.954 7 D HN 0.694 nan 8.370 nan 0.000 0.455 8 T N 1.207 115.759 114.554 -0.004 0.000 2.720 8 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 8 T C 1.861 176.555 174.700 -0.010 0.000 1.037 8 T CA 1.194 63.291 62.100 -0.006 0.000 1.144 8 T CB -0.186 68.678 68.868 -0.007 0.000 0.864 8 T HN 0.298 nan 8.240 nan 0.000 0.444 9 E N 0.837 121.030 120.200 -0.011 0.000 2.106 9 E HA -0.086 4.263 4.350 -0.001 0.000 0.192 9 E C 2.336 178.926 176.600 -0.017 0.000 0.984 9 E CA 0.704 57.096 56.400 -0.014 0.000 0.806 9 E CB -0.072 29.620 29.700 -0.013 0.000 0.750 9 E HN 0.329 nan 8.360 nan 0.000 0.458 10 N N 0.865 119.555 118.700 -0.016 0.000 2.142 10 N HA -0.114 4.625 4.740 -0.001 0.000 0.186 10 N C 1.904 177.398 175.510 -0.026 0.000 1.023 10 N CA 0.913 53.950 53.050 -0.022 0.000 0.852 10 N CB -0.137 38.340 38.487 -0.017 0.000 0.998 10 N HN 0.177 nan 8.380 nan 0.000 0.424 11 I N 1.267 121.828 120.570 -0.015 0.000 2.179 11 I HA -0.250 3.920 4.170 -0.001 0.000 0.242 11 I C 2.681 178.791 176.117 -0.012 0.000 1.088 11 I CA 1.395 62.690 61.300 -0.007 0.000 1.357 11 I CB -0.583 37.420 38.000 0.005 0.000 1.051 11 I HN 0.169 nan 8.210 nan 0.000 0.409 12 S N 0.792 116.483 115.700 -0.015 0.000 2.370 12 S HA -0.264 4.205 4.470 -0.001 0.000 0.226 12 S C 2.205 176.790 174.600 -0.025 0.000 1.033 12 S CA 2.188 60.377 58.200 -0.020 0.000 1.011 12 S CB -0.834 62.351 63.200 -0.024 0.000 0.852 12 S HN 0.501 nan 8.310 nan 0.000 0.457 13 E N 0.578 120.760 120.200 -0.031 0.000 2.106 13 E HA 0.111 4.460 4.350 -0.001 0.000 0.192 13 E C 2.021 178.579 176.600 -0.069 0.000 0.984 13 E CA 1.389 57.767 56.400 -0.038 0.000 0.806 13 E CB -0.907 28.771 29.700 -0.036 0.000 0.750 13 E HN 0.559 nan 8.360 nan 0.000 0.458 14 L N 0.047 121.208 121.223 -0.103 0.000 2.056 14 L HA 0.022 4.361 4.340 -0.001 0.000 0.207 14 L C 2.535 179.266 176.870 -0.232 0.000 1.078 14 L CA 1.540 56.240 54.840 -0.233 0.000 0.749 14 L CB -0.294 41.632 42.059 -0.222 0.000 0.901 14 L HN 0.396 nan 8.230 nan 0.000 0.433 15 L N -0.297 120.900 121.223 -0.043 0.000 2.046 15 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 15 L C 2.968 179.918 176.870 0.134 0.000 1.077 15 L CA 1.747 56.644 54.840 0.094 0.000 0.747 15 L CB -1.134 40.974 42.059 0.082 0.000 0.896 15 L HN 0.314 nan 8.230 nan 0.000 0.432 16 K N -0.056 120.385 120.400 0.068 0.000 2.057 16 K HA -0.174 4.146 4.320 -0.001 0.000 0.207 16 K C 1.999 178.722 176.600 0.205 0.000 1.049 16 K CA 2.173 58.532 56.287 0.119 0.000 0.931 16 K CB -1.665 30.859 32.500 0.039 0.000 0.714 16 K HN 0.356 nan 8.250 nan 0.000 0.440 17 T N -0.070 114.531 114.554 0.078 0.000 2.737 17 T HA -0.077 4.273 4.350 -0.001 0.000 0.265 17 T C 1.886 176.668 174.700 0.136 0.000 1.038 17 T CA 1.410 63.543 62.100 0.054 0.000 1.144 17 T CB -0.383 68.437 68.868 -0.080 0.000 0.866 17 T HN 0.512 nan 8.240 nan 0.000 0.434 18 Y N -0.380 119.992 120.300 0.121 0.000 2.224 18 Y HA -0.052 4.498 4.550 -0.001 0.000 0.289 18 Y C 2.140 178.118 175.900 0.130 0.000 1.146 18 Y CA -0.086 58.075 58.100 0.103 0.000 1.182 18 Y CB -0.826 37.690 38.460 0.093 0.000 0.983 18 Y HN 0.366 nan 8.280 nan 0.000 0.524 19 W N 0.103 121.503 121.300 0.168 0.000 2.379 19 W HA -0.195 4.465 4.660 -0.001 0.000 0.307 19 W C 2.809 179.370 176.519 0.070 0.000 1.200 19 W CA 2.249 59.651 57.345 0.096 0.000 1.297 19 W CB -0.618 28.881 29.460 0.065 0.000 1.140 19 W HN -0.043 nan 8.180 nan 0.000 0.507 20 S N 0.317 116.130 115.700 0.188 0.000 2.368 20 S HA -0.239 4.230 4.470 -0.001 0.000 0.225 20 S C 1.909 176.435 174.600 -0.123 0.000 1.030 20 S CA 1.950 60.123 58.200 -0.045 0.000 0.999 20 S CB -0.594 62.694 63.200 0.147 0.000 0.844 20 S HN 0.334 nan 8.310 nan 0.000 0.459 21 I N 0.873 121.441 120.570 -0.003 0.000 2.208 21 I HA -0.190 3.979 4.170 -0.001 0.000 0.245 21 I C 2.796 178.880 176.117 -0.055 0.000 1.097 21 I CA 1.477 62.783 61.300 0.009 0.000 1.363 21 I CB -0.314 37.743 38.000 0.094 0.000 1.051 21 I HN 0.351 nan 8.210 nan 0.000 0.413 22 Q N 0.390 120.127 119.800 -0.106 0.000 2.172 22 Q HA -0.115 4.224 4.340 -0.001 0.000 0.200 22 Q C 2.435 178.284 176.000 -0.252 0.000 0.964 22 Q CA 1.113 56.828 55.803 -0.147 0.000 0.855 22 Q CB -0.014 28.652 28.738 -0.121 0.000 0.918 22 Q HN 0.150 nan 8.270 nan 0.000 0.444 23 R N -0.527 119.701 120.500 -0.454 0.000 2.096 23 R HA 0.009 4.348 4.340 -0.001 0.000 0.235 23 R C 2.198 178.332 176.300 -0.277 0.000 1.127 23 R CA 1.422 57.233 56.100 -0.482 0.000 0.968 23 R CB -1.000 28.821 30.300 -0.798 0.000 0.861 23 R HN 0.481 nan 8.270 nan 0.000 0.440 24 I N -0.056 120.394 120.570 -0.200 0.000 2.286 24 I HA -0.152 4.017 4.170 -0.001 0.000 0.245 24 I C 2.390 178.483 176.117 -0.041 0.000 1.104 24 I CA 1.241 62.466 61.300 -0.125 0.000 1.397 24 I CB -0.301 37.682 38.000 -0.028 0.000 1.072 24 I HN 0.204 nan 8.210 nan 0.000 0.417 25 S N 0.859 116.567 115.700 0.012 0.000 2.368 25 S HA -0.180 4.289 4.470 -0.001 0.000 0.225 25 S C 2.300 176.918 174.600 0.030 0.000 1.030 25 S CA 1.382 59.632 58.200 0.082 0.000 0.999 25 S CB -0.362 62.848 63.200 0.018 0.000 0.844 25 S HN 0.531 nan 8.310 nan 0.000 0.459 26 A N 1.534 124.319 122.820 -0.059 0.000 1.892 26 A HA -0.033 4.286 4.320 -0.001 0.000 0.218 26 A C 2.352 179.883 177.584 -0.089 0.000 1.188 26 A CA 1.940 53.933 52.037 -0.073 0.000 0.631 26 A CB -1.559 17.376 19.000 -0.108 0.000 0.822 26 A HN 0.531 nan 8.150 nan 0.000 0.447 27 G N -1.739 106.969 108.800 -0.154 0.000 2.469 27 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.219 27 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.219 27 G C 1.432 176.189 174.900 -0.239 0.000 1.150 27 G CA 1.309 46.268 45.100 -0.234 0.000 0.763 27 G HN 0.551 nan 8.290 nan 0.000 0.561 28 Y N 1.087 121.343 120.300 -0.074 0.000 2.373 28 Y HA 0.182 4.732 4.550 -0.001 0.000 0.293 28 Y C 3.008 178.867 175.900 -0.068 0.000 1.129 28 Y CA 0.337 58.403 58.100 -0.056 0.000 1.226 28 Y CB -0.334 38.133 38.460 0.011 0.000 1.000 28 Y HN 0.269 nan 8.280 nan 0.000 0.549 29 A N -0.181 122.683 122.820 0.074 0.000 1.968 29 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 29 A C 1.826 179.389 177.584 -0.035 0.000 1.169 29 A CA 1.711 53.764 52.037 0.027 0.000 0.638 29 A CB -0.496 18.511 19.000 0.012 0.000 0.812 29 A HN 0.292 nan 8.150 nan 0.000 0.446 30 D N -0.070 120.282 120.400 -0.079 0.000 2.097 30 D HA -0.156 4.483 4.640 -0.001 0.000 0.195 30 D C 2.190 178.388 176.300 -0.171 0.000 0.989 30 D CA 1.542 55.475 54.000 -0.111 0.000 0.827 30 D CB -0.431 40.293 40.800 -0.127 0.000 0.966 30 D HN 0.608 nan 8.370 nan 0.000 0.456 31 Q N 0.114 119.750 119.800 -0.274 0.000 2.124 31 Q HA -0.106 4.233 4.340 -0.001 0.000 0.202 31 Q C 2.026 177.666 176.000 -0.600 0.000 0.977 31 Q CA 0.733 56.196 55.803 -0.567 0.000 0.850 31 Q CB -0.128 28.056 28.738 -0.923 0.000 0.901 31 Q HN 0.361 nan 8.270 nan 0.000 0.429 32 N N 0.201 118.744 118.700 -0.262 0.000 2.142 32 N HA -0.154 4.585 4.740 -0.001 0.000 0.186 32 N C 1.783 177.303 175.510 0.016 0.000 1.023 32 N CA 1.022 54.105 53.050 0.055 0.000 0.852 32 N CB 0.039 38.627 38.487 0.168 0.000 0.998 32 N HN 0.193 nan 8.380 nan 0.000 0.424 33 A N 1.211 124.013 122.820 -0.031 0.000 1.858 33 A HA -0.024 4.296 4.320 -0.001 0.000 0.216 33 A C 2.414 179.978 177.584 -0.034 0.000 1.190 33 A CA 1.861 53.884 52.037 -0.024 0.000 0.617 33 A CB -1.111 17.870 19.000 -0.032 0.000 0.827 33 A HN 0.472 nan 8.150 nan 0.000 0.443 34 A N 0.356 123.133 122.820 -0.073 0.000 1.948 34 A HA -0.160 4.159 4.320 -0.001 0.000 0.220 34 A C 2.489 180.055 177.584 -0.030 0.000 1.177 34 A CA 2.602 54.599 52.037 -0.066 0.000 0.636 34 A CB -1.056 17.879 19.000 -0.108 0.000 0.815 34 A HN 1.135 nan 8.150 nan 0.000 0.449 35 S N -0.471 115.223 115.700 -0.010 0.000 2.447 35 S HA 0.025 4.495 4.470 -0.001 0.000 0.233 35 S C 1.512 176.149 174.600 0.061 0.000 1.006 35 S CA 1.258 59.504 58.200 0.077 0.000 0.957 35 S CB -0.497 62.849 63.200 0.244 0.000 0.773 35 S HN 0.451 nan 8.310 nan 0.000 0.507 36 L N 0.656 121.901 121.223 0.037 0.000 2.567 36 L HA 0.382 4.721 4.340 -0.001 0.000 0.225 36 L C 1.801 178.676 176.870 0.009 0.000 1.119 36 L CA 0.349 55.203 54.840 0.022 0.000 0.871 36 L CB -0.415 41.652 42.059 0.015 0.000 1.036 36 L HN 0.556 nan 8.230 nan 0.000 0.459 37 G N 0.497 109.299 108.800 0.004 0.000 2.132 37 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.234 37 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.234 37 G C -0.076 174.819 174.900 -0.007 0.000 0.989 37 G CA -0.102 44.997 45.100 -0.002 0.000 0.676 37 G HN 0.206 nan 8.290 nan 0.000 0.522 38 L N 0.414 121.631 121.223 -0.011 0.000 2.333 38 L HA 0.768 5.107 4.340 -0.001 0.000 0.263 38 L C 1.088 177.947 176.870 -0.019 0.000 1.014 38 L CA -0.679 54.154 54.840 -0.012 0.000 0.820 38 L CB 1.979 44.032 42.059 -0.009 0.000 1.352 38 L HN 0.300 nan 8.230 nan 0.000 0.421 39 T N -2.321 112.223 114.554 -0.017 0.000 2.816 39 T HA 0.200 4.549 4.350 -0.001 0.000 0.282 39 T C 0.885 175.573 174.700 -0.019 0.000 0.993 39 T CA -0.409 61.678 62.100 -0.021 0.000 0.994 39 T CB 1.146 70.004 68.868 -0.016 0.000 1.025 39 T HN 0.470 nan 8.240 nan 0.000 0.529 40 I N 0.931 121.488 120.570 -0.023 0.000 2.493 40 I HA -0.044 4.125 4.170 -0.001 0.000 0.254 40 I C 2.367 178.477 176.117 -0.010 0.000 1.160 40 I CA 1.423 62.711 61.300 -0.019 0.000 1.445 40 I CB -0.629 37.356 38.000 -0.025 0.000 1.086 40 I HN 0.685 nan 8.210 nan 0.000 0.433 41 Q N -0.186 119.608 119.800 -0.009 0.000 2.123 41 Q HA -0.155 4.185 4.340 -0.001 0.000 0.199 41 Q C 2.217 178.216 176.000 -0.000 0.000 0.966 41 Q CA 1.487 57.288 55.803 -0.003 0.000 0.845 41 Q CB -0.314 28.422 28.738 -0.003 0.000 0.907 41 Q HN 0.561 nan 8.270 nan 0.000 0.439 42 Q N -0.368 119.430 119.800 -0.003 0.000 2.119 42 Q HA -0.121 4.218 4.340 -0.001 0.000 0.201 42 Q C 1.842 177.843 176.000 0.002 0.000 0.972 42 Q CA 0.943 56.746 55.803 0.000 0.000 0.847 42 Q CB -0.095 28.642 28.738 -0.002 0.000 0.903 42 Q HN 0.261 nan 8.270 nan 0.000 0.433 43 L N 0.426 121.647 121.223 -0.002 0.000 2.109 43 L HA 0.053 4.392 4.340 -0.001 0.000 0.207 43 L C 0.938 177.811 176.870 0.004 0.000 1.086 43 L CA 0.803 55.642 54.840 -0.002 0.000 0.760 43 L CB -0.676 41.379 42.059 -0.006 0.000 0.910 43 L HN 0.047 nan 8.230 nan 0.000 0.437 47 N N 1.542 120.274 118.700 0.053 0.000 2.171 47 N HA -0.046 4.694 4.740 -0.001 0.000 0.184 47 N C 1.781 177.360 175.510 0.116 0.000 1.021 47 N CA 1.415 54.515 53.050 0.084 0.000 0.854 47 N CB -0.118 38.397 38.487 0.046 0.000 0.994 47 N HN 0.133 nan 8.380 nan 0.000 0.426 48 V N 2.011 121.969 119.914 0.072 0.000 2.287 48 V HA -0.199 3.921 4.120 -0.001 0.000 0.248 48 V C 2.202 178.333 176.094 0.062 0.000 1.053 48 V CA 1.342 63.677 62.300 0.058 0.000 1.027 48 V CB -0.444 31.401 31.823 0.037 0.000 0.646 48 V HN 0.240 nan 8.190 nan 0.000 0.447 49 I N -1.492 119.120 120.570 0.070 0.000 2.493 49 I HA -0.234 3.935 4.170 -0.001 0.000 0.254 49 I C 2.353 178.522 176.117 0.087 0.000 1.160 49 I CA 1.513 62.851 61.300 0.063 0.000 1.445 49 I CB -0.412 37.624 38.000 0.059 0.000 1.086 49 I HN 0.341 nan 8.210 nan 0.000 0.433 50 Y N 1.884 122.186 120.300 0.003 0.000 2.163 50 Y HA -0.301 4.248 4.550 -0.002 0.000 0.288 50 Y C 2.893 178.795 175.900 0.003 0.000 1.136 50 Y CA 1.676 59.778 58.100 0.003 0.000 1.147 50 Y CB -0.367 38.096 38.460 0.004 0.000 0.987 50 Y HN 0.244 nan 8.280 nan 0.000 0.509 51 S N -2.000 113.713 115.700 0.022 0.000 2.387 51 S HA -0.065 4.404 4.470 -0.001 0.000 0.226 51 S C 1.036 175.593 174.600 -0.073 0.000 1.026 51 S CA 1.260 59.431 58.200 -0.050 0.000 0.972 51 S CB -0.764 62.454 63.200 0.031 0.000 0.814 51 S HN 0.324 nan 8.310 nan 0.000 0.477 52 T N 4.292 118.825 114.554 -0.036 0.000 3.378 52 T HA 0.416 4.766 4.350 -0.001 0.000 0.359 52 T C -2.905 171.776 174.700 -0.032 0.000 1.815 52 T CA -1.444 60.637 62.100 -0.032 0.000 1.509 52 T CB 1.111 69.974 68.868 -0.009 0.000 1.049 52 T HN 0.328 nan 8.240 nan 0.000 0.705 53 P HA 0.259 nan 4.420 nan 0.000 0.268 53 P C 1.077 178.361 177.300 -0.026 0.000 1.205 53 P CA 0.618 63.693 63.100 -0.041 0.000 0.771 53 P CB 0.603 32.264 31.700 -0.066 0.000 0.858 54 G N 2.186 110.978 108.800 -0.014 0.000 2.159 54 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.256 54 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.256 54 G C 0.198 175.094 174.900 -0.006 0.000 0.977 54 G CA -0.079 45.015 45.100 -0.010 0.000 0.652 54 G HN 0.632 nan 8.290 nan 0.000 0.531 55 I N 2.404 122.972 120.570 -0.004 0.000 2.752 55 I HA 0.390 4.560 4.170 -0.001 0.000 0.287 55 I C 1.251 177.369 176.117 0.002 0.000 1.188 55 I CA 0.337 61.637 61.300 -0.000 0.000 1.427 55 I CB 0.686 38.688 38.000 0.003 0.000 1.365 55 I HN 0.457 nan 8.210 nan 0.000 0.585 56 S N 5.460 121.161 115.700 0.002 0.000 2.617 56 S HA 0.186 4.655 4.470 -0.001 0.000 0.269 56 S C 0.997 175.600 174.600 0.005 0.000 1.292 56 S CA -0.910 57.292 58.200 0.003 0.000 1.010 56 S CB 1.782 64.983 63.200 0.002 0.000 0.944 56 S HN 0.533 nan 8.310 nan 0.000 0.536 57 V N 2.059 121.976 119.914 0.005 0.000 2.407 57 V HA -0.176 3.943 4.120 -0.001 0.000 0.248 57 V C 2.937 179.035 176.094 0.005 0.000 1.055 57 V CA 2.303 64.607 62.300 0.006 0.000 1.049 57 V CB -1.762 30.064 31.823 0.005 0.000 0.662 57 V HN 1.030 nan 8.190 nan 0.000 0.455 58 A N -0.015 122.808 122.820 0.004 0.000 1.908 58 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 58 A C 2.009 179.596 177.584 0.005 0.000 1.181 58 A CA 2.199 54.239 52.037 0.004 0.000 0.627 58 A CB -0.560 18.442 19.000 0.003 0.000 0.818 58 A HN 0.563 nan 8.150 nan 0.000 0.445 59 D N -0.735 119.668 120.400 0.004 0.000 2.194 59 D HA -0.055 4.584 4.640 -0.001 0.000 0.204 59 D C 1.852 178.156 176.300 0.007 0.000 0.964 59 D CA 0.914 54.916 54.000 0.005 0.000 0.846 59 D CB -0.337 40.465 40.800 0.004 0.000 0.962 59 D HN 0.340 nan 8.370 nan 0.000 0.490 60 L N 1.212 122.439 121.223 0.008 0.000 2.017 60 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 60 L C 2.110 178.986 176.870 0.010 0.000 1.073 60 L CA 1.812 56.658 54.840 0.010 0.000 0.745 60 L CB -1.076 40.990 42.059 0.011 0.000 0.894 60 L HN -0.072 nan 8.230 nan 0.000 0.432 61 T N 0.065 114.624 114.554 0.008 0.000 2.652 61 T HA -0.234 4.115 4.350 -0.001 0.000 0.267 61 T C 2.095 176.800 174.700 0.008 0.000 1.039 61 T CA 2.496 64.601 62.100 0.007 0.000 1.153 61 T CB -0.593 68.279 68.868 0.006 0.000 0.863 61 T HN 0.543 nan 8.240 nan 0.000 0.428 62 K N 1.319 121.723 120.400 0.007 0.000 2.209 62 K HA 0.025 4.344 4.320 -0.001 0.000 0.204 62 K C 2.135 178.740 176.600 0.008 0.000 1.048 62 K CA 1.645 57.936 56.287 0.007 0.000 0.940 62 K CB -0.634 31.869 32.500 0.006 0.000 0.729 62 K HN 0.438 nan 8.250 nan 0.000 0.451 63 R N -0.374 120.131 120.500 0.009 0.000 2.075 63 R HA 0.171 4.510 4.340 -0.001 0.000 0.226 63 R C 2.267 178.574 176.300 0.011 0.000 1.114 63 R CA 0.968 57.074 56.100 0.010 0.000 0.972 63 R CB -0.247 30.060 30.300 0.011 0.000 0.869 63 R HN 0.410 nan 8.270 nan 0.000 0.437 64 L N 0.477 121.707 121.223 0.011 0.000 2.240 64 L HA 0.072 4.411 4.340 -0.001 0.000 0.211 64 L C 1.355 178.231 176.870 0.010 0.000 1.106 64 L CA 0.900 55.746 54.840 0.011 0.000 0.793 64 L CB -0.245 41.821 42.059 0.011 0.000 0.927 64 L HN 0.392 nan 8.230 nan 0.000 0.446 65 I N -0.841 119.734 120.570 0.009 0.000 5.903 65 I HA -0.139 4.031 4.170 -0.001 0.000 0.126 65 I C 0.109 176.230 176.117 0.008 0.000 1.818 65 I CA 0.671 61.976 61.300 0.009 0.000 2.037 65 I CB -3.130 34.876 38.000 0.010 0.000 3.408 65 I HN 0.098 nan 8.210 nan 0.000 0.169 66 I N -0.740 119.835 120.570 0.007 0.000 3.264 66 I HA 1.158 5.328 4.170 -0.001 0.000 0.309 66 I C 0.939 177.060 176.117 0.006 0.000 1.099 66 I CA -0.173 61.131 61.300 0.006 0.000 0.989 66 I CB 0.946 38.949 38.000 0.006 0.000 1.250 66 I HN 2.340 nan 8.210 nan 0.000 0.478 67 T N 0.077 114.634 114.554 0.005 0.000 2.882 67 T HA 0.546 4.895 4.350 -0.001 0.000 0.287 67 T C 1.413 176.115 174.700 0.004 0.000 1.014 67 T CA 0.099 62.202 62.100 0.004 0.000 1.049 67 T CB 0.259 69.129 68.868 0.004 0.000 1.001 67 T HN 1.832 nan 8.240 nan 0.000 0.525 68 G N 0.474 109.276 108.800 0.004 0.000 2.402 68 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.216 68 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.216 68 G C 2.017 176.919 174.900 0.004 0.000 1.162 68 G CA 1.418 46.521 45.100 0.004 0.000 0.777 68 G HN 0.653 nan 8.290 nan 0.000 0.539 69 S N 1.120 116.822 115.700 0.003 0.000 2.370 69 S HA -0.175 4.294 4.470 -0.001 0.000 0.226 69 S C 2.779 177.381 174.600 0.003 0.000 1.033 69 S CA 1.840 60.042 58.200 0.003 0.000 1.011 69 S CB -0.349 62.852 63.200 0.002 0.000 0.852 69 S HN 0.651 nan 8.310 nan 0.000 0.457 70 S N 2.025 117.726 115.700 0.003 0.000 2.406 70 S HA 0.136 4.605 4.470 -0.001 0.000 0.228 70 S C 1.989 176.591 174.600 0.004 0.000 1.020 70 S CA 0.704 58.906 58.200 0.003 0.000 0.965 70 S CB -0.461 62.741 63.200 0.003 0.000 0.798 70 S HN 0.498 nan 8.310 nan 0.000 0.488 71 A N 2.306 125.128 122.820 0.004 0.000 1.872 71 A HA 0.396 4.715 4.320 -0.001 0.000 0.214 71 A C 2.558 180.145 177.584 0.005 0.000 1.187 71 A CA 1.532 53.572 52.037 0.005 0.000 0.614 71 A CB -1.523 17.481 19.000 0.006 0.000 0.826 71 A HN 0.795 nan 8.150 nan 0.000 0.442 72 A N -0.019 122.804 122.820 0.005 0.000 1.908 72 A HA 0.102 4.422 4.320 -0.001 0.000 0.218 72 A C 2.505 180.091 177.584 0.004 0.000 1.181 72 A CA 2.322 54.362 52.037 0.004 0.000 0.627 72 A CB -1.043 17.960 19.000 0.004 0.000 0.818 72 A HN 1.056 nan 8.150 nan 0.000 0.445 73 A N 0.100 122.922 122.820 0.003 0.000 1.873 73 A HA -0.179 4.140 4.320 -0.001 0.000 0.215 73 A C 1.891 179.477 177.584 0.003 0.000 1.186 73 A CA 1.911 53.950 52.037 0.003 0.000 0.616 73 A CB -0.663 18.338 19.000 0.002 0.000 0.823 73 A HN 0.543 nan 8.150 nan 0.000 0.442 74 N N -0.037 118.665 118.700 0.004 0.000 2.188 74 N HA -0.093 4.646 4.740 -0.001 0.000 0.184 74 N C 1.512 177.025 175.510 0.005 0.000 1.018 74 N CA 1.361 54.413 53.050 0.004 0.000 0.858 74 N CB -0.475 38.014 38.487 0.004 0.000 0.989 74 N HN 0.237 nan 8.380 nan 0.000 0.426 75 V N 1.386 121.303 119.914 0.006 0.000 2.358 75 V HA -0.185 3.934 4.120 -0.001 0.000 0.246 75 V C 1.536 177.634 176.094 0.007 0.000 1.047 75 V CA 1.587 63.892 62.300 0.008 0.000 1.035 75 V CB -0.418 31.410 31.823 0.008 0.000 0.658 75 V HN 0.256 nan 8.190 nan 0.000 0.452 76 D N 0.623 121.026 120.400 0.005 0.000 2.117 76 D HA -0.133 4.506 4.640 -0.001 0.000 0.197 76 D C 2.195 178.498 176.300 0.004 0.000 0.987 76 D CA 1.691 55.693 54.000 0.005 0.000 0.829 76 D CB -0.617 40.185 40.800 0.004 0.000 0.961 76 D HN 0.476 nan 8.370 nan 0.000 0.460 77 G N 1.132 109.934 108.800 0.004 0.000 2.446 77 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.217 77 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.217 77 G C 1.796 176.699 174.900 0.004 0.000 1.168 77 G CA 0.350 45.452 45.100 0.003 0.000 0.771 77 G HN 0.258 nan 8.290 nan 0.000 0.551 78 L N -0.012 121.214 121.223 0.006 0.000 2.141 78 L HA 0.022 4.362 4.340 -0.001 0.000 0.209 78 L C 2.814 179.689 176.870 0.009 0.000 1.094 78 L CA 0.525 55.370 54.840 0.008 0.000 0.763 78 L CB -0.324 41.741 42.059 0.011 0.000 0.908 78 L HN 0.234 nan 8.230 nan 0.000 0.437 79 I N -0.914 119.661 120.570 0.008 0.000 2.286 79 I HA -0.212 3.958 4.170 -0.001 0.000 0.245 79 I C 2.543 178.664 176.117 0.006 0.000 1.104 79 I CA 0.873 62.178 61.300 0.008 0.000 1.397 79 I CB -0.144 37.861 38.000 0.007 0.000 1.072 79 I HN 0.134 nan 8.210 nan 0.000 0.417 80 S N 0.918 116.621 115.700 0.005 0.000 2.399 80 S HA -0.074 4.395 4.470 -0.001 0.000 0.231 80 S C 1.829 176.431 174.600 0.004 0.000 1.022 80 S CA 1.138 59.340 58.200 0.004 0.000 0.983 80 S CB -0.236 62.966 63.200 0.003 0.000 0.803 80 S HN 0.371 nan 8.310 nan 0.000 0.480 81 L N 0.639 121.864 121.223 0.004 0.000 2.599 81 L HA 0.187 4.527 4.340 -0.001 0.000 0.230 81 L C 1.652 178.525 176.870 0.005 0.000 1.141 81 L CA 0.342 55.184 54.840 0.004 0.000 0.877 81 L CB -0.620 41.441 42.059 0.003 0.000 1.009 81 L HN 0.490 nan 8.230 nan 0.000 0.447 82 G N 0.265 109.069 108.800 0.006 0.000 2.153 82 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.252 82 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.252 82 G C 0.725 175.631 174.900 0.010 0.000 0.994 82 G CA 0.463 45.568 45.100 0.008 0.000 0.698 82 G HN 0.372 nan 8.290 nan 0.000 0.521 83 L N -1.285 119.945 121.223 0.011 0.000 2.354 83 L HA 0.326 4.665 4.340 -0.001 0.000 0.212 83 L C 0.939 177.823 176.870 0.022 0.000 1.091 83 L CA 0.422 55.271 54.840 0.015 0.000 0.828 83 L CB 0.246 42.312 42.059 0.011 0.000 0.973 83 L HN 0.157 nan 8.230 nan 0.000 0.461 84 V N 0.073 119.999 119.914 0.020 0.000 2.735 84 V HA 0.453 4.573 4.120 -0.001 0.000 0.310 84 V C -0.351 175.753 176.094 0.018 0.000 1.061 84 V CA -0.692 61.622 62.300 0.023 0.000 0.913 84 V CB 2.875 34.711 31.823 0.021 0.000 1.005 84 V HN -0.241 nan 8.190 nan 0.000 0.428 85 V N 3.325 123.250 119.914 0.018 0.000 2.715 85 V HA 0.485 4.604 4.120 -0.001 0.000 0.310 85 V C -0.153 175.947 176.094 0.011 0.000 1.054 85 V CA -1.180 61.128 62.300 0.013 0.000 0.928 85 V CB 2.065 33.895 31.823 0.013 0.000 1.007 85 V HN 0.781 nan 8.190 nan 0.000 0.437 86 K N 3.040 123.445 120.400 0.008 0.000 2.276 86 K HA 0.442 4.761 4.320 -0.001 0.000 0.283 86 K C 0.291 176.894 176.600 0.005 0.000 1.044 86 K CA -0.339 55.952 56.287 0.006 0.000 0.944 86 K CB 1.290 33.793 32.500 0.005 0.000 1.012 86 K HN 0.514 nan 8.250 nan 0.000 0.472 87 L N 1.799 123.024 121.223 0.004 0.000 2.591 87 L HA 0.003 4.342 4.340 -0.001 0.000 0.228 87 L C 0.863 177.734 176.870 0.002 0.000 1.133 87 L CA 0.117 54.958 54.840 0.002 0.000 0.880 87 L CB -0.557 41.503 42.059 0.001 0.000 1.033 87 L HN 0.837 nan 8.230 nan 0.000 0.450 98 L N 2.866 124.090 121.223 0.003 0.000 2.490 98 L HA 0.557 4.896 4.340 -0.001 0.000 0.274 98 L C 0.764 177.636 176.870 0.003 0.000 1.201 98 L CA 0.916 55.758 54.840 0.003 0.000 0.869 98 L CB 0.974 43.035 42.059 0.004 0.000 1.123 98 L HN 0.414 nan 8.230 nan 0.000 0.484 99 T N 3.923 118.479 114.554 0.003 0.000 2.888 99 T HA 0.761 5.110 4.350 -0.001 0.000 0.284 99 T C -0.378 174.324 174.700 0.004 0.000 1.017 99 T CA -0.880 61.222 62.100 0.003 0.000 1.022 99 T CB 1.259 70.127 68.868 0.000 0.000 1.013 99 T HN 0.533 nan 8.240 nan 0.000 0.465 100 L N 1.561 122.787 121.223 0.005 0.000 2.371 100 L HA 0.775 5.114 4.340 -0.001 0.000 0.262 100 L C -0.485 176.391 176.870 0.010 0.000 1.006 100 L CA -1.211 53.634 54.840 0.009 0.000 0.818 100 L CB 2.490 44.557 42.059 0.013 0.000 1.354 100 L HN 0.921 nan 8.230 nan 0.000 0.415 101 K N 1.089 121.498 120.400 0.014 0.000 2.533 101 K HA 0.681 5.000 4.320 -0.001 0.000 0.272 101 K C -1.527 175.093 176.600 0.034 0.000 0.985 101 K CA -0.971 55.327 56.287 0.019 0.000 0.876 101 K CB 1.972 34.476 32.500 0.007 0.000 1.452 101 K HN 0.403 nan 8.250 nan 0.000 0.439 102 L N 2.019 123.277 121.223 0.058 0.000 2.436 102 L HA 0.234 4.573 4.340 -0.001 0.000 0.265 102 L C 0.665 177.569 176.870 0.057 0.000 1.168 102 L CA -0.548 54.336 54.840 0.072 0.000 0.815 102 L CB 1.369 43.507 42.059 0.131 0.000 1.109 102 L HN 0.958 nan 8.230 nan 0.000 0.462 103 S N 0.684 116.411 115.700 0.045 0.000 2.686 103 S HA 0.361 4.830 4.470 -0.001 0.000 0.270 103 S C 1.074 175.698 174.600 0.041 0.000 1.194 103 S CA -0.121 58.100 58.200 0.034 0.000 0.990 103 S CB 1.308 64.522 63.200 0.024 0.000 1.029 103 S HN 0.615 nan 8.310 nan 0.000 0.560 104 K N 0.582 121.001 120.400 0.031 0.000 2.063 104 K HA -0.092 4.227 4.320 -0.001 0.000 0.208 104 K C 2.057 178.671 176.600 0.022 0.000 1.048 104 K CA 2.032 58.337 56.287 0.031 0.000 0.928 104 K CB -1.316 31.197 32.500 0.021 0.000 0.713 104 K HN 0.726 nan 8.250 nan 0.000 0.442 105 K N -0.276 120.133 120.400 0.015 0.000 2.097 105 K HA -0.090 4.229 4.320 -0.001 0.000 0.206 105 K C 2.430 179.032 176.600 0.003 0.000 1.049 105 K CA 1.410 57.701 56.287 0.007 0.000 0.933 105 K CB -0.606 31.898 32.500 0.006 0.000 0.717 105 K HN 0.397 nan 8.250 nan 0.000 0.442 106 G N 0.824 109.632 108.800 0.014 0.000 2.408 106 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.217 106 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.217 106 G C 1.127 176.024 174.900 -0.004 0.000 1.150 106 G CA 0.617 45.724 45.100 0.012 0.000 0.776 106 G HN 0.415 nan 8.290 nan 0.000 0.542 107 E N 0.622 120.838 120.200 0.026 0.000 2.051 107 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 107 E C 2.156 178.696 176.600 -0.100 0.000 0.991 107 E CA 1.068 57.466 56.400 -0.002 0.000 0.799 107 E CB -0.084 29.698 29.700 0.137 0.000 0.748 107 E HN 0.240 nan 8.360 nan 0.000 0.449 108 D N 0.970 121.344 120.400 -0.043 0.000 2.106 108 D HA -0.187 4.452 4.640 -0.001 0.000 0.191 108 D C 2.074 178.330 176.300 -0.073 0.000 0.997 108 D CA 1.027 54.996 54.000 -0.051 0.000 0.834 108 D CB -0.366 40.419 40.800 -0.025 0.000 0.956 108 D HN 0.136 nan 8.370 nan 0.000 0.448 109 L N 0.231 121.417 121.223 -0.061 0.000 2.131 109 L HA -0.145 4.195 4.340 -0.001 0.000 0.210 109 L C 2.557 179.371 176.870 -0.094 0.000 1.092 109 L CA 0.774 55.580 54.840 -0.058 0.000 0.759 109 L CB -0.335 41.703 42.059 -0.034 0.000 0.903 109 L HN 0.005 nan 8.230 nan 0.000 0.435 110 S N 0.013 115.619 115.700 -0.156 0.000 2.345 110 S HA -0.185 4.284 4.470 -0.001 0.000 0.220 110 S C 1.986 176.427 174.600 -0.264 0.000 1.031 110 S CA 1.321 59.374 58.200 -0.245 0.000 0.996 110 S CB 0.012 62.943 63.200 -0.448 0.000 0.882 110 S HN 0.315 nan 8.310 nan 0.000 0.445 111 K N 0.438 120.665 120.400 -0.287 0.000 2.152 111 K HA -0.037 4.283 4.320 -0.001 0.000 0.206 111 K C 2.382 178.915 176.600 -0.111 0.000 1.048 111 K CA 1.077 57.246 56.287 -0.197 0.000 0.933 111 K CB -0.120 32.293 32.500 -0.145 0.000 0.721 111 K HN 0.326 nan 8.250 nan 0.000 0.447 112 R N 0.387 120.834 120.500 -0.088 0.000 2.119 112 R HA -0.043 4.297 4.340 -0.001 0.000 0.222 112 R C 2.494 178.774 176.300 -0.034 0.000 1.088 112 R CA 1.378 57.446 56.100 -0.054 0.000 0.984 112 R CB -0.276 30.002 30.300 -0.036 0.000 0.884 112 R HN 0.257 nan 8.270 nan 0.000 0.447 113 S N 0.893 116.569 115.700 -0.040 0.000 2.399 113 S HA -0.168 4.301 4.470 -0.001 0.000 0.231 113 S C 2.169 176.772 174.600 0.005 0.000 1.022 113 S CA 1.730 59.924 58.200 -0.011 0.000 0.983 113 S CB -0.666 62.516 63.200 -0.029 0.000 0.803 113 S HN 0.455 nan 8.310 nan 0.000 0.480 114 T N 0.775 115.318 114.554 -0.018 0.000 2.737 114 T HA 0.165 4.514 4.350 -0.001 0.000 0.265 114 T C 1.195 175.924 174.700 0.048 0.000 1.038 114 T CA 0.793 62.899 62.100 0.010 0.000 1.144 114 T CB -0.918 67.944 68.868 -0.010 0.000 0.866 114 T HN 0.629 nan 8.240 nan 0.000 0.434 115 A N 2.746 125.565 122.820 -0.002 0.000 2.981 115 A HA 0.339 4.659 4.320 -0.001 0.000 0.280 115 A C 0.511 178.109 177.584 0.024 0.000 1.743 115 A CA -0.554 51.454 52.037 -0.048 0.000 1.430 115 A CB -1.073 17.834 19.000 -0.154 0.000 1.085 115 A HN 0.428 nan 8.150 nan 0.000 0.597 116 N N 2.458 121.260 118.700 0.170 0.000 2.498 116 N HA 0.217 4.956 4.740 -0.001 0.000 0.277 116 N C 1.191 176.839 175.510 0.229 0.000 1.208 116 N CA 0.437 53.607 53.050 0.201 0.000 1.029 116 N CB 0.408 39.008 38.487 0.189 0.000 1.403 116 N HN 0.503 nan 8.380 nan 0.000 0.500 117 A N 4.171 127.031 122.820 0.067 0.000 1.986 117 A HA -0.121 4.198 4.320 -0.001 0.000 0.220 117 A C 0.820 178.324 177.584 -0.132 0.000 1.171 117 A CA 0.861 52.844 52.037 -0.091 0.000 0.640 117 A CB -0.603 18.240 19.000 -0.261 0.000 0.811 117 A HN 0.582 nan 8.150 nan 0.000 0.451 121 K N 1.903 122.262 120.400 -0.069 0.000 2.063 121 K HA 0.046 4.365 4.320 -0.001 0.000 0.208 121 K C 1.143 177.655 176.600 -0.147 0.000 1.048 121 K CA 1.090 57.312 56.287 -0.107 0.000 0.928 121 K CB -0.216 32.212 32.500 -0.120 0.000 0.713 121 K HN 0.259 nan 8.250 nan 0.000 0.442 126 V N 1.366 121.324 119.914 0.074 0.000 2.307 126 V HA -0.183 3.937 4.120 -0.001 0.000 0.245 126 V C 1.840 178.097 176.094 0.272 0.000 1.045 126 V CA 1.858 64.250 62.300 0.153 0.000 1.024 126 V CB -0.447 31.472 31.823 0.160 0.000 0.651 126 V HN 0.142 nan 8.190 nan 0.000 0.449 127 F N 0.837 120.781 119.950 -0.011 0.000 2.186 127 F HA -0.099 4.426 4.527 -0.002 0.000 0.299 127 F C 2.432 178.231 175.800 -0.003 0.000 1.090 127 F CA 1.174 59.170 58.000 -0.007 0.000 1.307 127 F CB -0.817 38.177 39.000 -0.009 0.000 1.019 127 F HN 0.262 nan 8.300 nan 0.000 0.489 128 E N -0.458 119.853 120.200 0.185 0.000 2.267 128 E HA -0.179 4.170 4.350 -0.001 0.000 0.197 128 E C 0.924 177.561 176.600 0.061 0.000 0.998 128 E CA 0.829 57.285 56.400 0.095 0.000 0.830 128 E CB -0.207 29.535 29.700 0.070 0.000 0.751 128 E HN 0.338 nan 8.360 nan 0.000 0.491 129 N N 0.257 118.999 118.700 0.069 0.000 2.273 129 N HA 0.154 4.893 4.740 -0.001 0.000 0.231 129 N C -0.613 174.908 175.510 0.019 0.000 1.134 129 N CA 0.253 53.327 53.050 0.041 0.000 0.856 129 N CB 0.788 39.304 38.487 0.047 0.000 1.068 129 N HN 0.059 nan 8.380 nan 0.000 0.510 130 L N 0.098 121.317 121.223 -0.007 0.000 2.371 130 L HA 0.383 4.723 4.340 -0.001 0.000 0.262 130 L C 0.606 177.426 176.870 -0.083 0.000 1.006 130 L CA -0.858 53.939 54.840 -0.070 0.000 0.818 130 L CB 2.148 44.103 42.059 -0.173 0.000 1.354 130 L HN -0.043 nan 8.230 nan 0.000 0.415 131 T N -2.404 112.101 114.554 -0.083 0.000 2.882 131 T HA 0.328 4.677 4.350 -0.001 0.000 0.287 131 T C 1.090 175.728 174.700 -0.103 0.000 1.014 131 T CA 0.223 62.281 62.100 -0.070 0.000 1.049 131 T CB 1.633 70.471 68.868 -0.050 0.000 1.001 131 T HN 0.768 nan 8.240 nan 0.000 0.525 132 E N 2.004 122.157 120.200 -0.078 0.000 2.058 132 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 132 E C 1.995 178.542 176.600 -0.088 0.000 0.997 132 E CA 1.825 58.173 56.400 -0.086 0.000 0.801 132 E CB -1.251 28.420 29.700 -0.048 0.000 0.746 132 E HN 0.780 nan 8.360 nan 0.000 0.450 133 N N 0.456 119.118 118.700 -0.064 0.000 2.149 133 N HA -0.138 4.601 4.740 -0.001 0.000 0.188 133 N C 1.846 177.313 175.510 -0.071 0.000 1.019 133 N CA 1.546 54.562 53.050 -0.056 0.000 0.857 133 N CB -0.267 38.197 38.487 -0.040 0.000 0.997 133 N HN 0.695 nan 8.380 nan 0.000 0.426 134 E N 0.226 120.372 120.200 -0.090 0.000 2.072 134 E HA -0.043 4.307 4.350 -0.001 0.000 0.191 134 E C 2.018 178.526 176.600 -0.153 0.000 0.985 134 E CA 0.583 56.922 56.400 -0.102 0.000 0.801 134 E CB -0.073 29.567 29.700 -0.100 0.000 0.750 134 E HN 0.329 nan 8.360 nan 0.000 0.452 135 I N 1.240 121.666 120.570 -0.241 0.000 2.226 135 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 135 I C 2.896 178.899 176.117 -0.191 0.000 1.100 135 I CA 1.726 62.805 61.300 -0.369 0.000 1.374 135 I CB -0.506 37.172 38.000 -0.537 0.000 1.057 135 I HN 0.196 nan 8.210 nan 0.000 0.413 136 E N 1.013 121.142 120.200 -0.119 0.000 2.072 136 E HA -0.233 4.116 4.350 -0.001 0.000 0.191 136 E C 2.171 178.747 176.600 -0.040 0.000 0.985 136 E CA 1.641 58.006 56.400 -0.059 0.000 0.801 136 E CB -1.200 28.475 29.700 -0.042 0.000 0.750 136 E HN 0.670 nan 8.360 nan 0.000 0.452 137 E N 0.234 120.406 120.200 -0.047 0.000 2.047 137 E HA 0.052 4.401 4.350 -0.001 0.000 0.191 137 E C 2.178 178.769 176.600 -0.015 0.000 0.987 137 E CA 1.344 57.728 56.400 -0.027 0.000 0.799 137 E CB -0.849 28.834 29.700 -0.028 0.000 0.752 137 E HN 0.493 nan 8.360 nan 0.000 0.449 138 L N 0.230 121.435 121.223 -0.029 0.000 2.012 138 L HA -0.100 4.239 4.340 -0.001 0.000 0.210 138 L C 2.565 179.452 176.870 0.029 0.000 1.073 138 L CA 1.974 56.814 54.840 0.000 0.000 0.748 138 L CB -0.297 41.751 42.059 -0.019 0.000 0.891 138 L HN 0.450 nan 8.230 nan 0.000 0.431 139 I N -0.940 119.642 120.570 0.020 0.000 2.226 139 I HA -0.296 3.874 4.170 -0.001 0.000 0.245 139 I C 2.740 178.877 176.117 0.034 0.000 1.100 139 I CA 1.473 62.798 61.300 0.042 0.000 1.374 139 I CB -0.367 37.660 38.000 0.045 0.000 1.057 139 I HN 0.310 nan 8.210 nan 0.000 0.413 140 R N 1.154 121.666 120.500 0.021 0.000 2.073 140 R HA -0.078 4.261 4.340 -0.001 0.000 0.229 140 R C 2.324 178.640 176.300 0.027 0.000 1.120 140 R CA 1.100 57.212 56.100 0.020 0.000 0.967 140 R CB -0.046 30.261 30.300 0.011 0.000 0.862 140 R HN 0.298 nan 8.270 nan 0.000 0.436 141 L N 0.821 122.062 121.223 0.031 0.000 2.156 141 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 141 L C 1.946 178.856 176.870 0.067 0.000 1.095 141 L CA 0.826 55.691 54.840 0.041 0.000 0.770 141 L CB -0.414 41.665 42.059 0.034 0.000 0.914 141 L HN 0.246 nan 8.230 nan 0.000 0.439 142 N N -0.279 118.468 118.700 0.079 0.000 2.171 142 N HA -0.127 4.612 4.740 -0.001 0.000 0.184 142 N C 1.988 177.532 175.510 0.057 0.000 1.021 142 N CA 0.873 53.984 53.050 0.102 0.000 0.854 142 N CB -0.056 38.498 38.487 0.112 0.000 0.994 142 N HN 0.081 nan 8.380 nan 0.000 0.426 143 K N 1.201 121.626 120.400 0.041 0.000 2.152 143 K HA -0.105 4.214 4.320 -0.001 0.000 0.206 143 K C 2.021 178.637 176.600 0.027 0.000 1.048 143 K CA 0.990 57.293 56.287 0.027 0.000 0.933 143 K CB -0.206 32.309 32.500 0.024 0.000 0.721 143 K HN 0.377 nan 8.250 nan 0.000 0.447 144 K N 0.177 120.597 120.400 0.034 0.000 2.103 144 K HA -0.041 4.279 4.320 -0.001 0.000 0.204 144 K C 1.999 178.622 176.600 0.037 0.000 1.052 144 K CA 1.069 57.375 56.287 0.031 0.000 0.945 144 K CB -0.085 32.434 32.500 0.031 0.000 0.722 144 K HN 0.078 nan 8.250 nan 0.000 0.443 145 V N 1.596 121.542 119.914 0.054 0.000 2.270 145 V HA -0.234 3.886 4.120 -0.001 0.000 0.245 145 V C 2.331 178.447 176.094 0.037 0.000 1.043 145 V CA 2.117 64.456 62.300 0.066 0.000 1.014 145 V CB -0.476 31.423 31.823 0.127 0.000 0.645 145 V HN 0.477 nan 8.190 nan 0.000 0.447 146 E N 0.482 120.692 120.200 0.018 0.000 2.049 146 E HA -0.307 4.042 4.350 -0.001 0.000 0.198 146 E C 2.282 178.885 176.600 0.005 0.000 1.007 146 E CA 2.494 58.892 56.400 -0.004 0.000 0.809 146 E CB -0.212 29.480 29.700 -0.014 0.000 0.749 146 E HN 0.806 nan 8.360 nan 0.000 0.450 147 T N -0.381 114.180 114.554 0.011 0.000 2.708 147 T HA -0.159 4.190 4.350 -0.001 0.000 0.266 147 T C 2.147 176.855 174.700 0.013 0.000 1.037 147 T CA 1.363 63.470 62.100 0.011 0.000 1.146 147 T CB -0.576 68.300 68.868 0.013 0.000 0.865 147 T HN 0.152 nan 8.240 nan 0.000 0.435 148 L N 0.342 121.576 121.223 0.018 0.000 2.046 148 L HA 0.041 4.380 4.340 -0.001 0.000 0.208 148 L C 2.867 179.748 176.870 0.019 0.000 1.077 148 L CA 1.106 55.958 54.840 0.019 0.000 0.747 148 L CB -0.619 41.455 42.059 0.025 0.000 0.896 148 L HN 0.244 nan 8.230 nan 0.000 0.432 149 L N -0.351 120.884 121.223 0.020 0.000 2.079 149 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 149 L C 2.575 179.452 176.870 0.011 0.000 1.081 149 L CA 1.454 56.304 54.840 0.017 0.000 0.752 149 L CB -0.439 41.629 42.059 0.014 0.000 0.896 149 L HN 0.236 nan 8.230 nan 0.000 0.433 150 K N 0.359 120.764 120.400 0.008 0.000 2.211 150 K HA -0.078 4.241 4.320 -0.001 0.000 0.203 150 K C 1.187 177.791 176.600 0.008 0.000 1.050 150 K CA 0.889 57.180 56.287 0.006 0.000 0.945 150 K CB -0.155 32.348 32.500 0.005 0.000 0.732 150 K HN 0.263 nan 8.250 nan 0.000 0.451 151 K N 0.000 120.406 120.400 0.009 0.000 2.780 151 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 151 K CA 0.000 56.293 56.287 0.009 0.000 0.838 151 K CB 0.000 32.506 32.500 0.010 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543