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 3kqg_1_F DATA FIRST_RESID 165 DATA SEQUENCE SALNTKIRAL QGSLENMSKL LKRQNDILQV VSQGWKYFKG NFYYFSLIPK DATA SEQUENCE TWYSAEQFcV SRNSHLTSVT SESEQEFLYK TAGGLIYWIG LTKAGMEGDW DATA SEQUENCE SWVDDTPFNK VQSARFWIPG EPNNAGNNEH cGNIKAPSLQ AWNDAPcDKT DATA SEQUENCE FLFIcKRPYV PS 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 165 S HA 0.000 nan 4.470 nan 0.000 0.327 165 S C 0.000 174.600 174.600 -0.001 0.000 1.055 165 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 165 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 166 A N 1.103 123.922 122.820 -0.001 0.000 2.066 166 A HA 0.430 4.750 4.320 -0.000 0.000 0.218 166 A C 2.020 179.604 177.584 -0.001 0.000 1.157 166 A CA 1.400 53.437 52.037 -0.001 0.000 0.670 166 A CB -0.607 18.393 19.000 -0.001 0.000 0.804 166 A HN 0.659 nan 8.150 nan 0.000 0.453 167 L N -0.160 121.062 121.223 -0.001 0.000 2.395 167 L HA 0.067 4.407 4.340 -0.000 0.000 0.218 167 L C 1.386 178.256 176.870 -0.001 0.000 1.130 167 L CA 1.277 56.116 54.840 -0.001 0.000 0.826 167 L CB -0.571 41.487 42.059 -0.001 0.000 0.941 167 L HN 0.285 nan 8.230 nan 0.000 0.451 168 N N -1.151 117.549 118.700 -0.001 0.000 2.415 168 N HA -0.062 4.678 4.740 -0.000 0.000 0.176 168 N C 1.654 177.164 175.510 -0.001 0.000 1.042 168 N CA 1.363 54.413 53.050 -0.001 0.000 0.902 168 N CB 0.036 38.523 38.487 -0.001 0.000 0.986 168 N HN 0.524 nan 8.380 nan 0.000 0.447 169 T N -1.618 112.936 114.554 -0.001 0.000 3.023 169 T HA 0.101 4.450 4.350 -0.000 0.000 0.266 169 T C 1.668 176.367 174.700 -0.001 0.000 1.093 169 T CA 0.638 62.738 62.100 -0.001 0.000 1.129 169 T CB 0.074 68.942 68.868 -0.001 0.000 0.899 169 T HN 0.039 nan 8.240 nan 0.000 0.491 170 K N 0.627 121.026 120.400 -0.001 0.000 2.211 170 K HA 0.186 4.506 4.320 -0.000 0.000 0.203 170 K C 2.033 178.632 176.600 -0.001 0.000 1.050 170 K CA 1.034 57.321 56.287 -0.001 0.000 0.945 170 K CB -0.202 32.298 32.500 -0.001 0.000 0.732 170 K HN 0.435 nan 8.250 nan 0.000 0.451 171 I N 0.130 120.699 120.570 -0.001 0.000 2.400 171 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 171 I C 2.562 178.678 176.117 -0.001 0.000 1.109 171 I CA 0.626 61.926 61.300 -0.001 0.000 1.425 171 I CB -0.176 37.823 38.000 -0.001 0.000 1.094 171 I HN 0.086 nan 8.210 nan 0.000 0.425 172 R N 1.491 121.990 120.500 -0.001 0.000 2.091 172 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 172 R C 2.325 178.625 176.300 -0.001 0.000 1.136 172 R CA 1.842 57.942 56.100 -0.001 0.000 0.959 172 R CB -0.211 30.089 30.300 -0.001 0.000 0.856 172 R HN 0.371 nan 8.270 nan 0.000 0.437 173 A N 0.556 123.376 122.820 -0.001 0.000 1.897 173 A HA -0.054 4.265 4.320 -0.000 0.000 0.215 173 A C 2.158 179.741 177.584 -0.001 0.000 1.181 173 A CA 0.897 52.933 52.037 -0.001 0.000 0.620 173 A CB -0.396 18.604 19.000 -0.001 0.000 0.821 173 A HN 0.330 nan 8.150 nan 0.000 0.443 174 L N -1.020 120.203 121.223 -0.001 0.000 2.093 174 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 174 L C 2.882 179.751 176.870 -0.001 0.000 1.085 174 L CA 1.546 56.385 54.840 -0.001 0.000 0.755 174 L CB -0.544 41.514 42.059 -0.001 0.000 0.904 174 L HN 0.518 nan 8.230 nan 0.000 0.435 175 Q N -0.262 119.537 119.800 -0.001 0.000 2.030 175 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 175 Q C 2.209 178.208 176.000 -0.002 0.000 0.986 175 Q CA 1.858 57.660 55.803 -0.002 0.000 0.843 175 Q CB -0.356 28.381 28.738 -0.002 0.000 0.904 175 Q HN 0.576 nan 8.270 nan 0.000 0.420 176 G N -0.465 108.334 108.800 -0.002 0.000 2.421 176 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.216 176 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.216 176 G C 1.430 176.329 174.900 -0.002 0.000 1.171 176 G CA 0.950 46.049 45.100 -0.002 0.000 0.775 176 G HN 0.381 nan 8.290 nan 0.000 0.543 177 S N -0.301 115.398 115.700 -0.002 0.000 2.400 177 S HA -0.012 4.458 4.470 -0.000 0.000 0.232 177 S C 2.326 176.925 174.600 -0.002 0.000 1.025 177 S CA 0.930 59.129 58.200 -0.002 0.000 0.993 177 S CB -0.234 62.965 63.200 -0.002 0.000 0.808 177 S HN 0.315 nan 8.310 nan 0.000 0.478 178 L N 0.632 121.854 121.223 -0.002 0.000 2.023 178 L HA -0.043 4.297 4.340 -0.000 0.000 0.205 178 L C 2.734 179.603 176.870 -0.002 0.000 1.073 178 L CA 1.883 56.722 54.840 -0.002 0.000 0.745 178 L CB -0.662 41.396 42.059 -0.002 0.000 0.900 178 L HN 0.361 nan 8.230 nan 0.000 0.435 179 E N 0.406 120.605 120.200 -0.002 0.000 2.153 179 E HA -0.202 4.147 4.350 -0.000 0.000 0.194 179 E C 1.817 178.417 176.600 -0.001 0.000 0.988 179 E CA 1.151 57.550 56.400 -0.001 0.000 0.811 179 E CB 0.018 29.717 29.700 -0.002 0.000 0.746 179 E HN 0.286 nan 8.360 nan 0.000 0.466 180 N N -0.133 118.567 118.700 -0.001 0.000 2.025 180 N HA -0.142 4.598 4.740 -0.000 0.000 0.194 180 N C 1.689 177.198 175.510 -0.001 0.000 1.044 180 N CA 1.753 54.803 53.050 -0.001 0.000 0.851 180 N CB -0.301 38.185 38.487 -0.001 0.000 1.036 180 N HN 0.290 nan 8.380 nan 0.000 0.422 181 M N -0.272 119.327 119.600 -0.002 0.000 2.279 181 M HA -0.078 4.401 4.480 -0.000 0.000 0.264 181 M C 2.149 178.447 176.300 -0.002 0.000 1.062 181 M CA 0.852 56.151 55.300 -0.002 0.000 1.099 181 M CB -0.232 32.366 32.600 -0.003 0.000 1.394 181 M HN 0.109 nan 8.290 nan 0.000 0.426 182 S N 0.474 116.173 115.700 -0.001 0.000 2.371 182 S HA -0.075 4.395 4.470 -0.000 0.000 0.224 182 S C 1.950 176.551 174.600 0.002 0.000 1.029 182 S CA 0.891 59.091 58.200 -0.000 0.000 0.978 182 S CB 0.090 63.289 63.200 -0.001 0.000 0.833 182 S HN 0.298 nan 8.310 nan 0.000 0.466 183 K N 1.117 121.519 120.400 0.003 0.000 2.057 183 K HA -0.010 4.310 4.320 -0.000 0.000 0.207 183 K C 2.067 178.673 176.600 0.010 0.000 1.049 183 K CA 0.778 57.069 56.287 0.008 0.000 0.931 183 K CB -1.008 31.496 32.500 0.006 0.000 0.714 183 K HN 0.387 nan 8.250 nan 0.000 0.440 184 L N 1.422 122.647 121.223 0.004 0.000 2.093 184 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 184 L C 2.130 178.995 176.870 -0.008 0.000 1.085 184 L CA 1.190 56.029 54.840 -0.001 0.000 0.755 184 L CB -0.742 41.314 42.059 -0.005 0.000 0.904 184 L HN 0.044 nan 8.230 nan 0.000 0.435 185 L N -0.493 120.726 121.223 -0.007 0.000 2.083 185 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 185 L C 2.458 179.323 176.870 -0.009 0.000 1.083 185 L CA 1.766 56.599 54.840 -0.010 0.000 0.752 185 L CB -0.544 41.511 42.059 -0.007 0.000 0.899 185 L HN 0.222 nan 8.230 nan 0.000 0.433 186 K N -0.911 119.490 120.400 0.003 0.000 2.057 186 K HA -0.190 4.129 4.320 -0.000 0.000 0.206 186 K C 2.270 178.885 176.600 0.026 0.000 1.050 186 K CA 1.479 57.775 56.287 0.014 0.000 0.935 186 K CB -0.217 32.296 32.500 0.022 0.000 0.715 186 K HN 0.279 nan 8.250 nan 0.000 0.439 187 R N 1.571 122.088 120.500 0.030 0.000 2.070 187 R HA -0.177 4.163 4.340 -0.000 0.000 0.233 187 R C 2.169 178.413 176.300 -0.093 0.000 1.137 187 R CA 1.711 57.830 56.100 0.032 0.000 0.945 187 R CB -0.071 30.254 30.300 0.042 0.000 0.845 187 R HN 0.215 nan 8.270 nan 0.000 0.430 188 Q N -0.028 119.721 119.800 -0.086 0.000 2.112 188 Q HA -0.231 4.109 4.340 -0.000 0.000 0.206 188 Q C 1.934 177.875 176.000 -0.098 0.000 0.987 188 Q CA 2.013 57.749 55.803 -0.111 0.000 0.858 188 Q CB -0.254 28.444 28.738 -0.066 0.000 0.905 188 Q HN 0.395 nan 8.270 nan 0.000 0.420 189 N N 0.500 119.165 118.700 -0.057 0.000 2.084 189 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 189 N C 1.169 176.648 175.510 -0.051 0.000 1.030 189 N CA 1.553 54.578 53.050 -0.042 0.000 0.849 189 N CB -0.056 38.419 38.487 -0.020 0.000 1.012 189 N HN 0.119 nan 8.380 nan 0.000 0.423 190 D N 0.315 120.693 120.400 -0.036 0.000 2.127 190 D HA -0.187 4.453 4.640 -0.000 0.000 0.190 190 D C 1.991 178.232 176.300 -0.097 0.000 1.000 190 D CA 1.212 55.204 54.000 -0.014 0.000 0.839 190 D CB -0.486 40.386 40.800 0.119 0.000 0.955 190 D HN 0.375 nan 8.370 nan 0.000 0.446 191 I N 0.117 120.545 120.570 -0.236 0.000 2.163 191 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 191 I C 2.404 178.481 176.117 -0.067 0.000 1.085 191 I CA 0.575 61.750 61.300 -0.209 0.000 1.347 191 I CB -0.222 37.459 38.000 -0.530 0.000 1.044 191 I HN 0.035 nan 8.210 nan 0.000 0.408 192 L N 0.713 121.887 121.223 -0.082 0.000 2.083 192 L HA -0.256 4.083 4.340 -0.000 0.000 0.209 192 L C 2.502 179.353 176.870 -0.033 0.000 1.083 192 L CA 1.833 56.652 54.840 -0.035 0.000 0.752 192 L CB -0.836 41.202 42.059 -0.034 0.000 0.899 192 L HN 0.258 nan 8.230 nan 0.000 0.433 193 Q N -1.365 118.398 119.800 -0.061 0.000 2.170 193 Q HA -0.159 4.181 4.340 -0.000 0.000 0.203 193 Q C 1.923 177.852 176.000 -0.119 0.000 0.976 193 Q CA 1.932 57.690 55.803 -0.076 0.000 0.858 193 Q CB 0.103 28.793 28.738 -0.081 0.000 0.907 193 Q HN 0.507 nan 8.270 nan 0.000 0.433 194 V N -0.892 118.907 119.914 -0.192 0.000 2.500 194 V HA -0.135 3.985 4.120 -0.000 0.000 0.243 194 V C 2.147 178.223 176.094 -0.030 0.000 1.039 194 V CA 0.880 62.987 62.300 -0.321 0.000 1.053 194 V CB 0.025 31.264 31.823 -0.974 0.000 0.695 194 V HN 0.177 nan 8.190 nan 0.000 0.463 195 V N 0.167 120.133 119.914 0.086 0.000 2.469 195 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 195 V C 2.520 178.700 176.094 0.143 0.000 1.064 195 V CA 2.305 64.719 62.300 0.191 0.000 1.066 195 V CB -0.827 31.095 31.823 0.165 0.000 0.667 195 V HN 0.547 nan 8.190 nan 0.000 0.461 196 S N -0.556 115.189 115.700 0.075 0.000 2.465 196 S HA -0.190 4.280 4.470 -0.000 0.000 0.241 196 S C 1.447 176.100 174.600 0.088 0.000 1.000 196 S CA 1.099 59.336 58.200 0.061 0.000 0.964 196 S CB -0.266 62.947 63.200 0.022 0.000 0.763 196 S HN 0.758 nan 8.310 nan 0.000 0.512 197 Q N -0.301 119.576 119.800 0.129 0.000 2.206 197 Q HA 0.384 4.724 4.340 -0.000 0.000 0.265 197 Q C 0.938 177.143 176.000 0.341 0.000 0.866 197 Q CA 0.101 56.014 55.803 0.184 0.000 1.073 197 Q CB 0.781 29.594 28.738 0.126 0.000 1.165 197 Q HN 0.453 nan 8.270 nan 0.000 0.465 198 G N 0.253 109.226 108.800 0.288 0.000 2.159 198 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.256 198 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.256 198 G C -0.410 174.688 174.900 0.329 0.000 0.977 198 G CA -0.241 45.020 45.100 0.268 0.000 0.652 198 G HN 0.324 nan 8.290 nan 0.000 0.531 199 W N 0.607 122.049 121.300 0.235 0.000 2.332 199 W HA 0.736 5.396 4.660 -0.000 0.000 0.351 199 W C 0.802 177.516 176.519 0.325 0.000 1.195 199 W CA -0.545 56.995 57.345 0.326 0.000 1.334 199 W CB 0.809 30.428 29.460 0.265 0.000 1.206 199 W HN 0.030 nan 8.180 nan 0.000 0.637 200 K N 0.810 121.616 120.400 0.676 0.000 2.295 200 K HA 0.556 4.876 4.320 -0.000 0.000 0.239 200 K C -1.779 175.305 176.600 0.806 0.000 0.991 200 K CA -1.177 55.476 56.287 0.611 0.000 0.845 200 K CB 2.385 35.173 32.500 0.480 0.000 1.197 200 K HN 0.436 nan 8.250 nan 0.000 0.441 201 Y N 0.921 121.504 120.300 0.471 0.000 2.457 201 Y HA 0.582 5.132 4.550 -0.000 0.000 0.343 201 Y C -1.980 173.978 175.900 0.096 0.000 0.994 201 Y CA -1.147 57.129 58.100 0.293 0.000 1.031 201 Y CB 1.383 39.918 38.460 0.125 0.000 1.246 201 Y HN 0.584 nan 8.280 nan 0.000 0.449 202 F N 6.120 125.468 119.950 -1.004 0.000 2.605 202 F HA 0.385 4.911 4.527 -0.000 0.000 0.320 202 F C -0.744 174.496 175.800 -0.934 0.000 1.159 202 F CA -1.241 56.117 58.000 -1.070 0.000 0.999 202 F CB 1.376 39.299 39.000 -1.795 0.000 1.258 202 F HN 0.638 nan 8.300 nan 0.000 0.464 203 K N 5.046 124.614 120.400 -1.388 0.000 3.834 203 K HA -0.175 4.144 4.320 -0.000 0.000 0.276 203 K C 0.889 177.160 176.600 -0.550 0.000 0.850 203 K CA 1.116 56.855 56.287 -0.914 0.000 0.704 203 K CB -1.517 30.343 32.500 -1.067 0.000 1.644 203 K HN 1.409 nan 8.250 nan 0.000 0.440 204 G N -0.193 108.308 108.800 -0.499 0.000 2.176 204 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.253 204 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.253 204 G C -0.243 174.533 174.900 -0.206 0.000 0.979 204 G CA 0.155 45.171 45.100 -0.140 0.000 0.641 204 G HN 0.509 nan 8.290 nan 0.000 0.530 205 N N -0.472 117.935 118.700 -0.487 0.000 2.235 205 N HA 0.622 5.362 4.740 -0.000 0.000 0.293 205 N C -1.108 174.122 175.510 -0.466 0.000 1.083 205 N CA -0.499 52.300 53.050 -0.418 0.000 0.801 205 N CB 1.406 39.650 38.487 -0.405 0.000 1.559 205 N HN -0.011 nan 8.380 nan 0.000 0.472 206 F N 1.287 121.238 119.950 0.001 0.000 2.385 206 F HA 0.433 4.960 4.527 -0.000 0.000 0.336 206 F C 0.013 175.935 175.800 0.204 0.000 1.100 206 F CA -0.204 57.963 58.000 0.278 0.000 1.116 206 F CB 0.576 39.747 39.000 0.286 0.000 1.166 206 F HN 0.313 nan 8.300 nan 0.000 0.511 207 Y N 0.922 121.726 120.300 0.841 0.000 2.499 207 Y HA 0.432 4.982 4.550 -0.000 0.000 0.347 207 Y C -1.200 174.889 175.900 0.314 0.000 0.987 207 Y CA -1.245 57.197 58.100 0.572 0.000 1.044 207 Y CB 1.798 40.586 38.460 0.546 0.000 1.245 207 Y HN 0.486 nan 8.280 nan 0.000 0.461 208 Y N 2.972 123.137 120.300 -0.226 0.000 2.338 208 Y HA 0.512 5.061 4.550 -0.000 0.000 0.328 208 Y C -1.736 173.946 175.900 -0.362 0.000 0.965 208 Y CA -1.665 56.049 58.100 -0.644 0.000 1.208 208 Y CB 0.513 38.093 38.460 -1.467 0.000 1.132 208 Y HN 0.541 nan 8.280 nan 0.000 0.469 209 F N 5.379 124.887 119.950 -0.737 0.000 2.368 209 F HA 0.248 4.775 4.527 -0.000 0.000 0.362 209 F C 0.947 176.244 175.800 -0.838 0.000 1.137 209 F CA -0.657 56.951 58.000 -0.654 0.000 1.161 209 F CB 0.671 39.327 39.000 -0.575 0.000 1.265 209 F HN 0.555 nan 8.300 nan 0.000 0.530 210 S N 3.474 118.730 115.700 -0.740 0.000 2.572 210 S HA 0.158 4.627 4.470 -0.000 0.000 0.267 210 S C 0.662 175.008 174.600 -0.423 0.000 1.361 210 S CA -0.448 57.251 58.200 -0.835 0.000 1.009 210 S CB 0.852 63.132 63.200 -1.532 0.000 0.888 210 S HN 0.705 nan 8.310 nan 0.000 0.553 211 L N 0.720 121.765 121.223 -0.296 0.000 2.638 211 L HA 0.520 4.859 4.340 -0.000 0.000 0.232 211 L C 0.580 177.379 176.870 -0.117 0.000 1.099 211 L CA 0.096 54.845 54.840 -0.152 0.000 0.883 211 L CB 0.104 42.121 42.059 -0.070 0.000 1.136 211 L HN 0.658 nan 8.230 nan 0.000 0.492 212 I N 0.796 121.284 120.570 -0.138 0.000 2.509 212 I HA 0.438 4.608 4.170 -0.000 0.000 0.293 212 I C -2.589 173.524 176.117 -0.007 0.000 1.020 212 I CA -2.270 59.003 61.300 -0.045 0.000 1.088 212 I CB 2.819 40.839 38.000 0.033 0.000 1.267 212 I HN -0.228 nan 8.210 nan 0.000 0.430 213 P HA 0.423 nan 4.420 nan 0.000 0.284 213 P C -1.687 175.721 177.300 0.180 0.000 1.253 213 P CA -0.433 62.729 63.100 0.103 0.000 0.800 213 P CB 0.884 32.584 31.700 -0.002 0.000 0.961 214 K N -0.134 120.439 120.400 0.289 0.000 2.522 214 K HA 0.475 4.795 4.320 -0.000 0.000 0.275 214 K C -0.205 176.601 176.600 0.342 0.000 1.006 214 K CA -0.819 55.596 56.287 0.213 0.000 0.890 214 K CB 1.476 34.017 32.500 0.068 0.000 1.475 214 K HN 0.431 nan 8.250 nan 0.000 0.441 215 T N -2.318 112.384 114.554 0.246 0.000 2.855 215 T HA -0.032 4.318 4.350 -0.000 0.000 0.314 215 T C 0.977 175.742 174.700 0.108 0.000 1.077 215 T CA -0.242 62.051 62.100 0.322 0.000 1.095 215 T CB 0.427 69.420 68.868 0.209 0.000 0.987 215 T HN 0.787 nan 8.240 nan 0.000 0.546 216 W N 1.145 122.164 121.300 -0.469 0.000 2.318 216 W HA -0.234 4.426 4.660 -0.000 0.000 0.313 216 W C 2.109 178.404 176.519 -0.374 0.000 1.221 216 W CA 1.478 58.226 57.345 -0.994 0.000 1.266 216 W CB -0.499 28.195 29.460 -1.278 0.000 1.150 216 W HN 0.861 nan 8.180 nan 0.000 0.496 217 Y N 0.598 120.956 120.300 0.097 0.000 2.263 217 Y HA -0.112 4.438 4.550 -0.000 0.000 0.292 217 Y C 2.565 178.388 175.900 -0.128 0.000 1.130 217 Y CA 2.218 60.355 58.100 0.061 0.000 1.179 217 Y CB -0.866 37.709 38.460 0.191 0.000 0.998 217 Y HN -0.173 nan 8.280 nan 0.000 0.532 218 S N 0.216 115.802 115.700 -0.190 0.000 2.399 218 S HA -0.174 4.296 4.470 -0.000 0.000 0.231 218 S C 2.222 176.575 174.600 -0.413 0.000 1.022 218 S CA 0.945 58.987 58.200 -0.263 0.000 0.983 218 S CB -0.650 62.511 63.200 -0.063 0.000 0.803 218 S HN 0.636 nan 8.310 nan 0.000 0.480 219 A N 1.490 123.969 122.820 -0.569 0.000 1.873 219 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 219 A C 2.013 179.122 177.584 -0.792 0.000 1.186 219 A CA 1.856 53.261 52.037 -1.053 0.000 0.616 219 A CB -0.710 17.665 19.000 -1.043 0.000 0.823 219 A HN 0.466 nan 8.150 nan 0.000 0.442 220 E N 0.233 119.981 120.200 -0.754 0.000 2.085 220 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 220 E C 2.078 178.447 176.600 -0.384 0.000 0.994 220 E CA 2.016 58.073 56.400 -0.573 0.000 0.801 220 E CB -0.414 28.867 29.700 -0.698 0.000 0.743 220 E HN 0.693 nan 8.360 nan 0.000 0.453 221 Q N -1.049 118.448 119.800 -0.506 0.000 2.124 221 Q HA -0.156 4.183 4.340 -0.000 0.000 0.202 221 Q C 2.080 177.965 176.000 -0.192 0.000 0.977 221 Q CA 1.495 57.078 55.803 -0.366 0.000 0.850 221 Q CB -0.306 28.163 28.738 -0.449 0.000 0.901 221 Q HN 0.417 nan 8.270 nan 0.000 0.429 222 F N 0.354 120.108 119.950 -0.327 0.000 2.095 222 F HA -0.305 4.222 4.527 -0.000 0.000 0.298 222 F C 2.265 177.993 175.800 -0.119 0.000 1.104 222 F CA 1.394 59.277 58.000 -0.195 0.000 1.232 222 F CB -0.286 38.575 39.000 -0.231 0.000 0.987 222 F HN 0.082 nan 8.300 nan 0.000 0.475 223 c N -0.381 118.322 118.600 0.171 0.000 2.429 223 c HA -0.147 4.423 4.570 -0.000 0.000 0.277 223 c C 2.817 176.877 174.090 -0.049 0.000 1.262 223 c CA 1.036 57.455 56.329 0.149 0.000 1.733 223 c CB -1.146 41.433 42.510 0.115 0.000 2.010 223 c HN 0.440 nan 8.230 nan 0.000 0.483 224 V N 1.746 121.576 119.914 -0.139 0.000 2.343 224 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 224 V C 2.573 178.569 176.094 -0.163 0.000 1.051 224 V CA 2.432 64.616 62.300 -0.192 0.000 1.036 224 V CB -0.863 30.868 31.823 -0.153 0.000 0.654 224 V HN 0.760 nan 8.190 nan 0.000 0.451 225 S N 0.374 115.965 115.700 -0.181 0.000 2.537 225 S HA -0.109 4.361 4.470 -0.000 0.000 0.240 225 S C 1.358 175.833 174.600 -0.207 0.000 0.981 225 S CA 0.686 58.768 58.200 -0.197 0.000 0.948 225 S CB -0.210 62.842 63.200 -0.247 0.000 0.759 225 S HN 0.566 nan 8.310 nan 0.000 0.531 226 R N 1.121 121.514 120.500 -0.177 0.000 2.700 226 R HA 0.300 4.640 4.340 -0.000 0.000 0.399 226 R C 0.015 176.272 176.300 -0.072 0.000 1.115 226 R CA 0.045 56.080 56.100 -0.108 0.000 1.058 226 R CB -1.260 29.034 30.300 -0.011 0.000 1.389 226 R HN 0.429 nan 8.270 nan 0.000 0.582 227 N N 1.132 119.766 118.700 -0.110 0.000 2.735 227 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 227 N C -0.844 174.607 175.510 -0.098 0.000 1.083 227 N CA 1.021 54.002 53.050 -0.115 0.000 0.703 227 N CB -0.678 37.741 38.487 -0.114 0.000 1.005 227 N HN 0.564 nan 8.380 nan 0.000 0.550 228 S N -2.141 113.495 115.700 -0.106 0.000 2.840 228 S HA 0.718 5.188 4.470 -0.000 0.000 0.307 228 S C -0.879 173.576 174.600 -0.242 0.000 1.180 228 S CA -0.909 57.274 58.200 -0.029 0.000 0.846 228 S CB 2.449 65.805 63.200 0.260 0.000 1.233 228 S HN 0.209 nan 8.310 nan 0.000 0.548 229 H N -0.582 118.560 119.070 0.121 0.000 2.961 229 H HA 0.443 4.999 4.556 -0.000 0.000 0.371 229 H C -0.786 174.596 175.328 0.090 0.000 1.190 229 H CA -0.702 55.394 56.048 0.080 0.000 1.138 229 H CB 1.397 31.210 29.762 0.085 0.000 1.816 229 H HN 0.553 nan 8.280 nan 0.000 0.551 230 L N 1.659 122.982 121.223 0.167 0.000 2.615 230 L HA -0.078 4.261 4.340 -0.000 0.000 0.284 230 L C 1.255 178.245 176.870 0.199 0.000 1.237 230 L CA 0.712 55.620 54.840 0.113 0.000 0.905 230 L CB 0.172 42.179 42.059 -0.086 0.000 1.149 230 L HN 0.543 nan 8.230 nan 0.000 0.499 231 T N 2.615 117.280 114.554 0.185 0.000 2.940 231 T HA 0.118 4.468 4.350 -0.000 0.000 0.309 231 T C 0.379 175.130 174.700 0.086 0.000 1.056 231 T CA -0.469 61.727 62.100 0.160 0.000 1.137 231 T CB 0.350 69.341 68.868 0.205 0.000 0.976 231 T HN 0.760 nan 8.240 nan 0.000 0.547 232 S N 3.016 118.629 115.700 -0.145 0.000 2.690 232 S HA 0.735 5.205 4.470 -0.000 0.000 0.291 232 S C -0.668 173.485 174.600 -0.744 0.000 1.138 232 S CA -0.889 56.790 58.200 -0.869 0.000 1.013 232 S CB 1.540 64.177 63.200 -0.939 0.000 1.053 232 S HN 0.572 nan 8.310 nan 0.000 0.539 233 V N 1.540 120.777 119.914 -1.128 0.000 2.487 233 V HA 0.585 4.705 4.120 -0.000 0.000 0.298 233 V C 0.696 176.725 176.094 -0.108 0.000 1.028 233 V CA -0.239 61.908 62.300 -0.255 0.000 0.860 233 V CB 1.109 33.057 31.823 0.208 0.000 0.991 233 V HN 1.190 nan 8.190 nan 0.000 0.427 234 T N -1.245 113.302 114.554 -0.012 0.000 3.111 234 T HA 0.366 4.716 4.350 -0.000 0.000 0.284 234 T C 0.259 175.039 174.700 0.134 0.000 0.983 234 T CA 0.369 62.501 62.100 0.052 0.000 0.900 234 T CB 0.175 69.035 68.868 -0.013 0.000 1.132 234 T HN 0.949 nan 8.240 nan 0.000 0.531 235 S N -0.699 115.103 115.700 0.171 0.000 2.578 235 S HA 0.422 4.892 4.470 -0.000 0.000 0.272 235 S C 0.236 174.980 174.600 0.240 0.000 1.145 235 S CA -0.881 57.442 58.200 0.205 0.000 0.835 235 S CB 1.426 64.712 63.200 0.144 0.000 1.104 235 S HN -0.012 nan 8.310 nan 0.000 0.458 236 E N 1.342 121.728 120.200 0.309 0.000 2.085 236 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 236 E C 2.161 178.853 176.600 0.153 0.000 0.994 236 E CA 1.927 58.508 56.400 0.302 0.000 0.801 236 E CB -0.235 29.608 29.700 0.238 0.000 0.743 236 E HN 0.793 nan 8.360 nan 0.000 0.453 237 S N 0.680 116.479 115.700 0.165 0.000 2.382 237 S HA -0.208 4.262 4.470 -0.000 0.000 0.228 237 S C 2.005 176.704 174.600 0.165 0.000 1.027 237 S CA 1.383 59.701 58.200 0.196 0.000 0.991 237 S CB -0.187 63.175 63.200 0.270 0.000 0.823 237 S HN 0.275 nan 8.310 nan 0.000 0.469 238 E N 0.984 121.303 120.200 0.199 0.000 2.072 238 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 238 E C 2.292 178.853 176.600 -0.064 0.000 0.985 238 E CA 1.190 57.658 56.400 0.114 0.000 0.801 238 E CB -0.256 29.556 29.700 0.186 0.000 0.750 238 E HN 0.625 nan 8.360 nan 0.000 0.452 239 Q N 1.146 120.877 119.800 -0.114 0.000 2.135 239 Q HA -0.225 4.114 4.340 -0.000 0.000 0.204 239 Q C 1.841 177.813 176.000 -0.048 0.000 0.981 239 Q CA 2.091 57.758 55.803 -0.226 0.000 0.856 239 Q CB -0.101 28.210 28.738 -0.712 0.000 0.902 239 Q HN 0.386 nan 8.270 nan 0.000 0.425 240 E N -1.205 118.976 120.200 -0.031 0.000 2.107 240 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 240 E C 1.645 177.976 176.600 -0.449 0.000 0.982 240 E CA 0.879 57.234 56.400 -0.074 0.000 0.809 240 E CB -0.278 29.424 29.700 0.004 0.000 0.756 240 E HN 0.508 nan 8.360 nan 0.000 0.459 241 F N 1.314 120.884 119.950 -0.633 0.000 2.171 241 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 241 F C 1.681 177.105 175.800 -0.628 0.000 1.090 241 F CA 1.247 58.717 58.000 -0.884 0.000 1.293 241 F CB -0.092 37.849 39.000 -1.765 0.000 1.013 241 F HN -0.007 nan 8.300 nan 0.000 0.486 242 L N -0.535 120.325 121.223 -0.605 0.000 2.023 242 L HA -0.186 4.153 4.340 -0.000 0.000 0.205 242 L C 2.618 179.292 176.870 -0.327 0.000 1.073 242 L CA 1.618 56.175 54.840 -0.471 0.000 0.745 242 L CB -1.326 40.621 42.059 -0.186 0.000 0.900 242 L HN 0.389 nan 8.230 nan 0.000 0.435 243 Y N -0.316 119.839 120.300 -0.242 0.000 2.352 243 Y HA -0.060 4.490 4.550 -0.000 0.000 0.292 243 Y C 2.339 178.119 175.900 -0.200 0.000 1.136 243 Y CA 0.593 58.595 58.100 -0.163 0.000 1.227 243 Y CB -0.512 37.877 38.460 -0.119 0.000 0.991 243 Y HN -0.107 nan 8.280 nan 0.000 0.545 244 K N 0.713 120.517 120.400 -0.994 0.000 1.973 244 K HA -0.095 4.225 4.320 -0.000 0.000 0.212 244 K C 2.013 178.290 176.600 -0.538 0.000 1.047 244 K CA 2.017 57.847 56.287 -0.762 0.000 0.937 244 K CB -1.077 30.969 32.500 -0.757 0.000 0.721 244 K HN 0.426 nan 8.250 nan 0.000 0.440 245 T N 1.663 115.782 114.554 -0.726 0.000 2.849 245 T HA -0.108 4.242 4.350 -0.000 0.000 0.270 245 T C 1.879 176.172 174.700 -0.678 0.000 1.066 245 T CA 1.231 62.822 62.100 -0.849 0.000 1.130 245 T CB -0.188 67.813 68.868 -1.444 0.000 0.864 245 T HN 0.322 nan 8.240 nan 0.000 0.481 246 A N 0.964 123.567 122.820 -0.361 0.000 2.067 246 A HA 0.375 4.695 4.320 -0.000 0.000 0.219 246 A C 2.121 179.722 177.584 0.028 0.000 1.158 246 A CA 1.058 53.058 52.037 -0.062 0.000 0.661 246 A CB -1.174 17.885 19.000 0.099 0.000 0.801 246 A HN 0.770 nan 8.150 nan 0.000 0.452 247 G N -1.928 106.820 108.800 -0.086 0.000 2.341 247 G HA2 0.101 4.060 3.960 -0.000 0.000 0.292 247 G HA3 0.101 4.060 3.960 -0.000 0.000 0.292 247 G C 1.501 176.403 174.900 0.004 0.000 1.021 247 G CA 1.107 46.171 45.100 -0.061 0.000 0.905 247 G HN 2.090 nan 8.290 nan 0.000 0.508 248 G N -2.018 106.808 108.800 0.043 0.000 2.217 248 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.246 248 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.246 248 G C 0.577 175.498 174.900 0.036 0.000 0.990 248 G CA 0.418 45.540 45.100 0.037 0.000 0.627 248 G HN 1.237 nan 8.290 nan 0.000 0.522 249 L N 1.070 122.337 121.223 0.074 0.000 2.436 249 L HA 0.534 4.874 4.340 -0.000 0.000 0.265 249 L C 0.925 177.800 176.870 0.008 0.000 1.168 249 L CA -0.544 54.299 54.840 0.005 0.000 0.815 249 L CB 0.863 42.906 42.059 -0.026 0.000 1.109 249 L HN 0.085 nan 8.230 nan 0.000 0.462 250 I N 1.597 122.051 120.570 -0.192 0.000 2.359 250 I HA 0.282 4.452 4.170 -0.000 0.000 0.294 250 I C -1.030 174.852 176.117 -0.393 0.000 0.987 250 I CA -0.344 60.816 61.300 -0.232 0.000 1.225 250 I CB 0.864 38.647 38.000 -0.361 0.000 1.366 250 I HN 0.357 nan 8.210 nan 0.000 0.466 251 Y N 3.496 123.681 120.300 -0.191 0.000 2.406 251 Y HA 0.287 4.837 4.550 -0.000 0.000 0.340 251 Y C -0.450 175.428 175.900 -0.037 0.000 0.975 251 Y CA -0.776 57.267 58.100 -0.094 0.000 1.056 251 Y CB 1.383 39.797 38.460 -0.077 0.000 1.210 251 Y HN 0.507 nan 8.280 nan 0.000 0.448 252 W N 5.584 127.018 121.300 0.223 0.000 2.293 252 W HA 0.290 4.949 4.660 -0.000 0.000 0.342 252 W C 0.313 176.937 176.519 0.176 0.000 1.274 252 W CA -0.182 57.303 57.345 0.232 0.000 1.290 252 W CB 0.382 30.014 29.460 0.286 0.000 1.176 252 W HN 0.386 nan 8.180 nan 0.000 0.570 253 I N -0.508 120.357 120.570 0.491 0.000 3.436 253 I HA 0.713 4.883 4.170 -0.000 0.000 0.300 253 I C 1.143 177.527 176.117 0.444 0.000 1.131 253 I CA -1.230 60.267 61.300 0.329 0.000 1.001 253 I CB 1.103 39.223 38.000 0.199 0.000 1.305 253 I HN 0.481 nan 8.210 nan 0.000 0.494 254 G N 1.709 110.797 108.800 0.479 0.000 3.094 254 G HA2 0.195 4.155 3.960 -0.000 0.000 0.208 254 G HA3 0.195 4.155 3.960 -0.000 0.000 0.208 254 G C 0.316 175.628 174.900 0.687 0.000 1.189 254 G CA -0.114 45.354 45.100 0.612 0.000 0.856 254 G HN 0.366 nan 8.290 nan 0.000 0.510 255 L N 0.890 122.359 121.223 0.409 0.000 2.319 255 L HA 0.491 4.831 4.340 -0.000 0.000 0.280 255 L C 0.360 177.281 176.870 0.086 0.000 1.099 255 L CA -0.017 54.793 54.840 -0.050 0.000 0.828 255 L CB 1.615 43.411 42.059 -0.439 0.000 1.150 255 L HN 0.038 nan 8.230 nan 0.000 0.442 256 T N 2.994 117.545 114.554 -0.005 0.000 2.889 256 T HA 0.292 4.642 4.350 -0.000 0.000 0.315 256 T C -0.974 173.515 174.700 -0.351 0.000 1.291 256 T CA -0.852 61.069 62.100 -0.299 0.000 1.028 256 T CB 1.308 69.653 68.868 -0.871 0.000 1.235 256 T HN 0.422 nan 8.240 nan 0.000 0.491 257 K N 1.859 121.885 120.400 -0.623 0.000 2.276 257 K HA 0.682 5.002 4.320 -0.000 0.000 0.283 257 K C -0.573 175.756 176.600 -0.452 0.000 1.044 257 K CA -0.451 55.421 56.287 -0.692 0.000 0.944 257 K CB 1.156 33.160 32.500 -0.827 0.000 1.012 257 K HN 0.629 nan 8.250 nan 0.000 0.472 258 A N 2.051 124.659 122.820 -0.354 0.000 2.486 258 A HA 0.828 5.147 4.320 -0.000 0.000 0.300 258 A C -0.364 177.097 177.584 -0.205 0.000 1.048 258 A CA -0.098 51.793 52.037 -0.243 0.000 0.696 258 A CB 1.812 20.716 19.000 -0.159 0.000 1.278 258 A HN 0.814 nan 8.150 nan 0.000 0.405 259 G N 0.083 108.779 108.800 -0.174 0.000 2.408 259 G HA2 0.146 4.106 3.960 -0.000 0.000 0.682 259 G HA3 0.146 4.106 3.960 -0.000 0.000 0.682 259 G C 0.267 175.076 174.900 -0.152 0.000 1.303 259 G CA -0.175 44.842 45.100 -0.139 0.000 0.966 259 G HN 0.824 nan 8.290 nan 0.000 0.560 260 M N -0.025 119.504 119.600 -0.118 0.000 2.618 260 M HA 0.127 4.607 4.480 -0.000 0.000 0.240 260 M C 1.450 177.675 176.300 -0.126 0.000 1.123 260 M CA 1.157 56.389 55.300 -0.114 0.000 1.060 260 M CB -0.109 32.442 32.600 -0.081 0.000 1.535 260 M HN 0.656 nan 8.290 nan 0.000 0.507 261 E N -0.660 119.454 120.200 -0.143 0.000 2.641 261 E HA 0.205 4.555 4.350 -0.000 0.000 0.224 261 E C 0.567 177.046 176.600 -0.201 0.000 0.951 261 E CA -0.024 56.291 56.400 -0.142 0.000 1.102 261 E CB 0.961 30.601 29.700 -0.100 0.000 1.091 261 E HN 0.472 nan 8.360 nan 0.000 0.507 262 G N 2.731 111.367 108.800 -0.274 0.000 2.298 262 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.287 262 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.287 262 G C -0.704 173.924 174.900 -0.453 0.000 1.075 262 G CA 0.022 44.878 45.100 -0.407 0.000 0.960 262 G HN 0.127 nan 8.290 nan 0.000 0.502 263 D N -0.456 119.735 120.400 -0.348 0.000 2.308 263 D HA 0.323 4.963 4.640 -0.000 0.000 0.251 263 D C 0.801 176.848 176.300 -0.421 0.000 1.127 263 D CA -0.124 53.701 54.000 -0.292 0.000 0.876 263 D CB 0.510 41.225 40.800 -0.141 0.000 1.176 263 D HN 0.364 nan 8.370 nan 0.000 0.446 264 W N 1.820 122.877 121.300 -0.406 0.000 2.210 264 W HA 0.189 4.849 4.660 -0.000 0.000 0.330 264 W C 1.010 176.975 176.519 -0.922 0.000 1.334 264 W CA -0.078 56.850 57.345 -0.695 0.000 1.227 264 W CB 0.518 29.451 29.460 -0.879 0.000 1.178 264 W HN 0.237 nan 8.180 nan 0.000 0.560 265 S N 1.901 117.341 115.700 -0.433 0.000 2.651 265 S HA 0.620 5.089 4.470 -0.000 0.000 0.279 265 S C -1.545 172.890 174.600 -0.274 0.000 1.148 265 S CA -1.285 56.741 58.200 -0.290 0.000 0.837 265 S CB 1.119 64.273 63.200 -0.077 0.000 1.138 265 S HN 0.436 nan 8.310 nan 0.000 0.478 266 W N 0.592 122.018 121.300 0.211 0.000 2.469 266 W HA 0.587 5.247 4.660 -0.000 0.000 0.320 266 W C 1.346 177.953 176.519 0.146 0.000 1.086 266 W CA -0.783 56.683 57.345 0.202 0.000 1.211 266 W CB 1.663 31.250 29.460 0.212 0.000 1.298 266 W HN 0.588 nan 8.180 nan 0.000 0.525 267 V N 2.987 123.161 119.914 0.434 0.000 2.515 267 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 267 V C 1.723 177.810 176.094 -0.012 0.000 1.058 267 V CA 2.485 64.948 62.300 0.271 0.000 1.064 267 V CB -0.376 31.686 31.823 0.400 0.000 0.675 267 V HN 0.720 nan 8.190 nan 0.000 0.461 268 D N -1.565 118.806 120.400 -0.049 0.000 2.371 268 D HA -0.078 4.562 4.640 -0.000 0.000 0.234 268 D C 0.722 176.969 176.300 -0.088 0.000 1.049 268 D CA 0.782 54.577 54.000 -0.341 0.000 0.907 268 D CB -0.381 40.361 40.800 -0.097 0.000 0.891 268 D HN 0.520 nan 8.370 nan 0.000 0.531 269 D N -1.266 119.171 120.400 0.062 0.000 3.077 269 D HA -0.145 4.495 4.640 -0.000 0.000 0.212 269 D C -0.619 175.782 176.300 0.168 0.000 1.125 269 D CA 1.013 55.082 54.000 0.115 0.000 0.970 269 D CB -2.105 38.728 40.800 0.056 0.000 1.110 269 D HN 0.279 nan 8.370 nan 0.000 0.419 270 T N 2.280 116.958 114.554 0.206 0.000 2.829 270 T HA 0.251 4.601 4.350 -0.000 0.000 0.293 270 T C -2.235 172.700 174.700 0.392 0.000 0.970 270 T CA -0.554 61.670 62.100 0.206 0.000 1.168 270 T CB 1.026 69.909 68.868 0.025 0.000 0.911 270 T HN -0.058 nan 8.240 nan 0.000 0.535 271 P HA 0.058 nan 4.420 nan 0.000 0.261 271 P C -0.529 177.060 177.300 0.481 0.000 1.183 271 P CA -0.217 63.079 63.100 0.327 0.000 0.761 271 P CB 0.153 31.978 31.700 0.209 0.000 0.785 272 F N 4.067 124.234 119.950 0.362 0.000 2.445 272 F HA 0.235 4.762 4.527 -0.000 0.000 0.359 272 F C 0.607 176.590 175.800 0.305 0.000 1.101 272 F CA -0.384 57.847 58.000 0.384 0.000 1.177 272 F CB 0.316 39.402 39.000 0.143 0.000 1.110 272 F HN 0.178 nan 8.300 nan 0.000 0.522 273 N N 6.201 124.747 118.700 -0.257 0.000 2.462 273 N HA 0.089 4.829 4.740 -0.000 0.000 0.242 273 N C 0.652 175.937 175.510 -0.375 0.000 1.010 273 N CA -0.007 52.938 53.050 -0.175 0.000 0.939 273 N CB 1.214 39.673 38.487 -0.046 0.000 1.127 273 N HN 0.804 nan 8.380 nan 0.000 0.509 274 K N 2.180 122.551 120.400 -0.048 0.000 2.097 274 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 274 K C 1.562 178.208 176.600 0.078 0.000 1.050 274 K CA 0.971 57.353 56.287 0.158 0.000 0.938 274 K CB 0.244 32.929 32.500 0.309 0.000 0.718 274 K HN 0.335 nan 8.250 nan 0.000 0.442 275 V N 1.236 121.166 119.914 0.028 0.000 2.295 275 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 275 V C 2.494 178.547 176.094 -0.068 0.000 1.049 275 V CA 2.009 64.308 62.300 -0.002 0.000 1.024 275 V CB -0.546 31.276 31.823 -0.002 0.000 0.648 275 V HN 0.476 nan 8.190 nan 0.000 0.447 276 Q N 0.126 119.866 119.800 -0.100 0.000 2.020 276 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 276 Q C 2.317 178.123 176.000 -0.325 0.000 0.982 276 Q CA 2.306 57.994 55.803 -0.192 0.000 0.838 276 Q CB -0.197 28.484 28.738 -0.095 0.000 0.899 276 Q HN 0.605 nan 8.270 nan 0.000 0.423 277 S N 0.604 116.219 115.700 -0.141 0.000 2.469 277 S HA -0.088 4.382 4.470 -0.000 0.000 0.238 277 S C 1.877 176.516 174.600 0.065 0.000 0.998 277 S CA 0.673 58.891 58.200 0.029 0.000 0.957 277 S CB -0.266 63.102 63.200 0.280 0.000 0.764 277 S HN 0.550 nan 8.310 nan 0.000 0.514 278 A N 2.672 125.525 122.820 0.055 0.000 1.948 278 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 278 A C 2.027 179.625 177.584 0.022 0.000 1.177 278 A CA 1.695 53.805 52.037 0.122 0.000 0.636 278 A CB -0.533 18.491 19.000 0.040 0.000 0.815 278 A HN 0.693 nan 8.150 nan 0.000 0.449 279 R N -2.355 118.003 120.500 -0.237 0.000 2.320 279 R HA 0.201 4.541 4.340 -0.000 0.000 0.211 279 R C 0.301 176.418 176.300 -0.306 0.000 0.931 279 R CA 0.317 56.254 56.100 -0.272 0.000 1.071 279 R CB -0.214 29.882 30.300 -0.339 0.000 1.025 279 R HN 0.335 nan 8.270 nan 0.000 0.495 280 F N -0.474 119.238 119.950 -0.397 0.000 2.721 280 F HA 0.342 4.868 4.527 -0.000 0.000 0.301 280 F C 0.142 175.373 175.800 -0.949 0.000 1.096 280 F CA -1.595 55.849 58.000 -0.927 0.000 1.308 280 F CB -0.089 37.865 39.000 -1.743 0.000 1.086 280 F HN -0.036 nan 8.300 nan 0.000 0.587 281 W N 0.691 121.878 121.300 -0.188 0.000 2.283 281 W HA 0.463 5.123 4.660 -0.000 0.000 0.341 281 W C 0.244 176.748 176.519 -0.025 0.000 1.206 281 W CA -0.696 56.654 57.345 0.008 0.000 1.294 281 W CB 0.382 29.889 29.460 0.078 0.000 1.154 281 W HN -0.335 nan 8.180 nan 0.000 0.613 282 I N 4.306 125.051 120.570 0.291 0.000 2.556 282 I HA 0.032 4.202 4.170 -0.000 0.000 0.284 282 I C -1.772 174.434 176.117 0.149 0.000 1.114 282 I CA -1.656 59.736 61.300 0.154 0.000 1.418 282 I CB 0.138 38.218 38.000 0.133 0.000 1.394 282 I HN -0.049 nan 8.210 nan 0.000 0.552 283 P HA -0.043 nan 4.420 nan 0.000 0.256 283 P C 0.752 178.081 177.300 0.049 0.000 1.173 283 P CA 0.912 64.045 63.100 0.055 0.000 0.768 283 P CB 0.309 32.025 31.700 0.026 0.000 0.758 284 G N 1.827 110.647 108.800 0.033 0.000 2.195 284 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.224 284 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.224 284 G C -0.022 174.876 174.900 -0.002 0.000 0.990 284 G CA -0.437 44.670 45.100 0.012 0.000 0.639 284 G HN 0.490 nan 8.290 nan 0.000 0.514 285 E N 0.995 121.205 120.200 0.018 0.000 2.222 285 E HA 0.527 4.877 4.350 -0.000 0.000 0.272 285 E C -2.675 173.667 176.600 -0.431 0.000 0.982 285 E CA -1.997 54.378 56.400 -0.041 0.000 0.842 285 E CB 1.476 31.322 29.700 0.243 0.000 1.144 285 E HN 0.139 nan 8.360 nan 0.000 0.397 286 P HA 0.107 nan 4.420 nan 0.000 0.281 286 P C 0.273 177.507 177.300 -0.111 0.000 1.252 286 P CA -0.281 62.602 63.100 -0.362 0.000 0.778 286 P CB 0.430 31.942 31.700 -0.315 0.000 0.895 287 N N 2.052 120.745 118.700 -0.011 0.000 2.336 287 N HA -0.058 4.682 4.740 -0.000 0.000 0.189 287 N C 0.313 175.836 175.510 0.023 0.000 1.113 287 N CA -0.012 53.041 53.050 0.006 0.000 0.858 287 N CB -0.925 37.574 38.487 0.020 0.000 0.970 287 N HN 0.218 nan 8.380 nan 0.000 0.471 288 N N 0.495 119.225 118.700 0.050 0.000 2.707 288 N HA -0.230 4.510 4.740 -0.000 0.000 0.253 288 N C -0.631 174.890 175.510 0.018 0.000 0.998 288 N CA 0.706 53.782 53.050 0.045 0.000 0.751 288 N CB -1.458 37.054 38.487 0.042 0.000 0.920 288 N HN 0.596 nan 8.380 nan 0.000 0.539 289 A N 0.237 123.073 122.820 0.026 0.000 2.566 289 A HA 0.451 4.771 4.320 -0.000 0.000 0.245 289 A C 1.793 179.378 177.584 0.001 0.000 1.056 289 A CA 0.865 52.913 52.037 0.018 0.000 0.757 289 A CB -0.470 18.549 19.000 0.032 0.000 0.979 289 A HN 1.608 nan 8.150 nan 0.000 0.508 290 G N 2.241 111.042 108.800 0.002 0.000 2.166 290 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 290 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 290 G C 0.405 175.300 174.900 -0.008 0.000 0.986 290 G CA 0.532 45.631 45.100 -0.002 0.000 0.683 290 G HN 1.542 nan 8.290 nan 0.000 0.527 291 N N -1.095 117.602 118.700 -0.006 0.000 2.721 291 N HA -0.227 4.512 4.740 -0.000 0.000 0.249 291 N C 0.277 175.776 175.510 -0.018 0.000 1.072 291 N CA 1.321 54.379 53.050 0.014 0.000 0.710 291 N CB -0.653 37.852 38.487 0.030 0.000 0.993 291 N HN 0.715 nan 8.380 nan 0.000 0.547 292 N N 0.453 119.047 118.700 -0.177 0.000 2.381 292 N HA 0.076 4.816 4.740 -0.000 0.000 0.257 292 N C -1.422 173.745 175.510 -0.572 0.000 1.409 292 N CA -0.023 52.782 53.050 -0.408 0.000 0.836 292 N CB 0.627 39.032 38.487 -0.137 0.000 1.384 292 N HN 0.208 nan 8.380 nan 0.000 0.490 293 E N 0.509 120.391 120.200 -0.531 0.000 2.173 293 E HA 0.205 4.555 4.350 -0.000 0.000 0.249 293 E C -0.421 176.100 176.600 -0.132 0.000 0.923 293 E CA -0.373 55.911 56.400 -0.193 0.000 0.754 293 E CB 0.454 30.195 29.700 0.067 0.000 1.177 293 E HN 0.342 nan 8.360 nan 0.000 0.430 294 H N -0.064 119.019 119.070 0.021 0.000 2.672 294 H HA 0.236 4.792 4.556 -0.000 0.000 0.277 294 H C 0.055 175.253 175.328 -0.217 0.000 1.074 294 H CA -0.330 55.584 56.048 -0.224 0.000 1.173 294 H CB 0.266 29.846 29.762 -0.304 0.000 1.558 294 H HN 0.294 nan 8.280 nan 0.000 0.539 295 c N -0.092 118.599 118.600 0.152 0.000 2.971 295 c HA 0.820 5.390 4.570 -0.000 0.000 0.310 295 c C 0.963 175.355 174.090 0.504 0.000 1.285 295 c CA -0.841 55.516 56.329 0.048 0.000 1.593 295 c CB 1.916 44.013 42.510 -0.688 0.000 2.076 295 c HN 0.561 nan 8.230 nan 0.000 0.472 296 G N 1.409 110.442 108.800 0.388 0.000 2.482 296 G HA2 0.697 4.657 3.960 -0.000 0.000 0.317 296 G HA3 0.697 4.657 3.960 -0.000 0.000 0.317 296 G C -1.270 173.854 174.900 0.374 0.000 1.241 296 G CA -0.331 44.901 45.100 0.219 0.000 0.967 296 G HN 0.911 nan 8.290 nan 0.000 0.482 297 N N -0.309 118.474 118.700 0.139 0.000 2.629 297 N HA 0.546 5.286 4.740 -0.000 0.000 0.279 297 N C -0.940 174.533 175.510 -0.062 0.000 1.344 297 N CA -1.029 52.039 53.050 0.031 0.000 0.789 297 N CB 1.365 39.619 38.487 -0.388 0.000 1.508 297 N HN 0.358 nan 8.380 nan 0.000 0.516 298 I N 0.212 120.780 120.570 -0.004 0.000 2.353 298 I HA 0.273 4.443 4.170 -0.000 0.000 0.293 298 I C 0.923 177.043 176.117 0.006 0.000 0.992 298 I CA -0.431 60.919 61.300 0.083 0.000 1.268 298 I CB 1.504 39.591 38.000 0.144 0.000 1.387 298 I HN 0.761 nan 8.210 nan 0.000 0.478 299 K N 4.577 124.987 120.400 0.017 0.000 2.678 299 K HA 0.404 4.724 4.320 -0.000 0.000 0.240 299 K C 0.507 177.105 176.600 -0.004 0.000 1.508 299 K CA -0.069 56.199 56.287 -0.033 0.000 0.824 299 K CB 0.487 32.956 32.500 -0.053 0.000 1.893 299 K HN 0.626 nan 8.250 nan 0.000 0.366 300 A N 2.461 125.273 122.820 -0.013 0.000 2.531 300 A HA 0.168 4.488 4.320 -0.000 0.000 0.236 300 A C -2.284 175.257 177.584 -0.072 0.000 1.062 300 A CA -0.602 51.410 52.037 -0.040 0.000 0.760 300 A CB -0.275 18.691 19.000 -0.056 0.000 0.995 300 A HN 0.274 nan 8.150 nan 0.000 0.501 301 P HA 0.185 nan 4.420 nan 0.000 0.218 301 P C -0.496 176.610 177.300 -0.324 0.000 1.793 301 P CA 0.310 63.402 63.100 -0.013 0.000 0.941 301 P CB -0.188 31.552 31.700 0.066 0.000 1.919 302 S N -1.185 114.067 115.700 -0.745 0.000 2.688 302 S HA 0.348 4.818 4.470 -0.000 0.000 0.275 302 S C 0.617 174.593 174.600 -1.040 0.000 1.175 302 S CA -0.809 56.818 58.200 -0.956 0.000 0.818 302 S CB 0.339 63.313 63.200 -0.378 0.000 1.157 302 S HN -0.030 nan 8.310 nan 0.000 0.482 303 L N 0.290 121.144 121.223 -0.616 0.000 2.265 303 L HA 0.005 4.344 4.340 -0.000 0.000 0.215 303 L C 1.069 177.813 176.870 -0.211 0.000 1.117 303 L CA 1.088 55.755 54.840 -0.290 0.000 0.782 303 L CB -0.423 41.624 42.059 -0.021 0.000 0.914 303 L HN 0.662 nan 8.230 nan 0.000 0.441 304 Q N -0.422 119.247 119.800 -0.219 0.000 2.835 304 Q HA 0.267 4.607 4.340 -0.000 0.000 0.235 304 Q C 0.731 176.633 176.000 -0.164 0.000 1.313 304 Q CA -0.052 55.659 55.803 -0.153 0.000 1.053 304 Q CB 0.934 29.624 28.738 -0.080 0.000 1.443 304 Q HN 0.278 nan 8.270 nan 0.000 0.576 305 A N 1.263 123.953 122.820 -0.217 0.000 2.167 305 A HA 0.109 4.429 4.320 -0.000 0.000 0.208 305 A C -0.208 177.436 177.584 0.101 0.000 1.198 305 A CA -0.274 51.709 52.037 -0.090 0.000 0.863 305 A CB 0.435 19.383 19.000 -0.087 0.000 0.904 305 A HN 0.484 nan 8.150 nan 0.000 0.484 306 W N 0.794 122.003 121.300 -0.151 0.000 2.190 306 W HA 0.529 5.189 4.660 -0.000 0.000 0.330 306 W C 0.171 176.687 176.519 -0.006 0.000 1.299 306 W CA -0.593 56.594 57.345 -0.264 0.000 1.215 306 W CB -0.169 28.775 29.460 -0.860 0.000 1.147 306 W HN 0.326 nan 8.180 nan 0.000 0.563 307 N N 1.937 120.775 118.700 0.231 0.000 2.235 307 N HA 0.169 4.909 4.740 -0.000 0.000 0.293 307 N C -1.612 174.099 175.510 0.335 0.000 1.083 307 N CA -0.569 52.664 53.050 0.305 0.000 0.801 307 N CB 1.345 39.906 38.487 0.123 0.000 1.559 307 N HN 0.306 nan 8.380 nan 0.000 0.472 308 D N 1.702 122.376 120.400 0.457 0.000 2.210 308 D HA 0.626 5.266 4.640 -0.000 0.000 0.249 308 D C -0.765 175.731 176.300 0.326 0.000 1.078 308 D CA -0.547 53.722 54.000 0.447 0.000 0.875 308 D CB 1.503 42.615 40.800 0.521 0.000 1.175 308 D HN 0.561 nan 8.370 nan 0.000 0.440 309 A N 2.444 125.503 122.820 0.398 0.000 2.569 309 A HA 0.680 5.000 4.320 -0.000 0.000 0.290 309 A C -2.931 174.909 177.584 0.426 0.000 1.136 309 A CA -1.730 50.526 52.037 0.365 0.000 0.710 309 A CB 1.270 20.479 19.000 0.348 0.000 1.303 309 A HN 0.411 nan 8.150 nan 0.000 0.413 310 P HA 0.186 nan 4.420 nan 0.000 0.267 310 P C 0.619 178.169 177.300 0.416 0.000 1.209 310 P CA -0.135 63.105 63.100 0.233 0.000 0.763 310 P CB 0.261 32.056 31.700 0.158 0.000 0.816 311 c N 1.926 120.644 118.600 0.195 0.000 2.403 311 c HA -0.133 4.437 4.570 -0.000 0.000 0.282 311 c C 1.746 175.973 174.090 0.228 0.000 1.297 311 c CA 1.101 57.468 56.329 0.064 0.000 1.785 311 c CB -1.281 41.174 42.510 -0.091 0.000 1.963 311 c HN 0.607 nan 8.230 nan 0.000 0.507 312 D N 0.140 120.673 120.400 0.221 0.000 2.349 312 D HA 0.019 4.659 4.640 -0.000 0.000 0.224 312 D C 0.933 177.366 176.300 0.221 0.000 1.029 312 D CA 0.547 54.664 54.000 0.195 0.000 0.879 312 D CB -0.141 40.728 40.800 0.115 0.000 0.906 312 D HN 0.467 nan 8.370 nan 0.000 0.528 313 K N 1.464 122.070 120.400 0.342 0.000 2.237 313 K HA 0.131 4.451 4.320 -0.000 0.000 0.270 313 K C 0.263 176.912 176.600 0.082 0.000 1.015 313 K CA 0.011 56.372 56.287 0.122 0.000 0.949 313 K CB 1.076 33.628 32.500 0.088 0.000 0.976 313 K HN 0.048 nan 8.250 nan 0.000 0.472 314 T N 0.444 114.800 114.554 -0.330 0.000 2.767 314 T HA 0.642 4.992 4.350 -0.000 0.000 0.284 314 T C -0.310 173.955 174.700 -0.725 0.000 0.973 314 T CA -0.616 61.348 62.100 -0.226 0.000 0.996 314 T CB 0.139 68.945 68.868 -0.104 0.000 0.927 314 T HN 0.258 nan 8.240 nan 0.000 0.456 315 F N 0.708 120.624 119.950 -0.056 0.000 2.643 315 F HA 0.546 5.073 4.527 -0.000 0.000 0.314 315 F C 0.126 175.883 175.800 -0.072 0.000 1.096 315 F CA -1.651 56.189 58.000 -0.267 0.000 0.953 315 F CB 1.383 39.961 39.000 -0.704 0.000 1.345 315 F HN 0.475 nan 8.300 nan 0.000 0.468 316 L N 1.589 122.787 121.223 -0.041 0.000 2.483 316 L HA 0.186 4.526 4.340 -0.000 0.000 0.277 316 L C -0.580 176.373 176.870 0.138 0.000 1.248 316 L CA 0.275 55.007 54.840 -0.181 0.000 0.825 316 L CB 0.062 41.677 42.059 -0.740 0.000 1.096 316 L HN 0.600 nan 8.230 nan 0.000 0.512 317 F N -0.702 119.363 119.950 0.192 0.000 2.626 317 F HA 0.721 5.248 4.527 -0.000 0.000 0.311 317 F C -0.922 174.945 175.800 0.112 0.000 1.088 317 F CA -1.222 56.921 58.000 0.239 0.000 0.949 317 F CB 1.096 40.197 39.000 0.168 0.000 1.322 317 F HN 0.039 nan 8.300 nan 0.000 0.461 318 I N 2.560 123.233 120.570 0.171 0.000 2.382 318 I HA 0.367 4.537 4.170 -0.000 0.000 0.286 318 I C -0.822 175.353 176.117 0.096 0.000 1.002 318 I CA -0.566 60.623 61.300 -0.186 0.000 1.135 318 I CB 1.324 38.995 38.000 -0.549 0.000 1.288 318 I HN 0.685 nan 8.210 nan 0.000 0.448 319 c N 5.330 124.028 118.600 0.163 0.000 2.459 319 c HA 0.492 5.061 4.570 -0.000 0.000 0.374 319 c C 0.347 174.585 174.090 0.247 0.000 1.241 319 c CA -0.461 56.020 56.329 0.254 0.000 2.352 319 c CB 0.861 43.569 42.510 0.330 0.000 2.490 319 c HN 0.715 nan 8.230 nan 0.000 0.583 320 K N 2.219 122.769 120.400 0.250 0.000 2.464 320 K HA 0.703 5.023 4.320 -0.000 0.000 0.253 320 K C -1.036 175.664 176.600 0.166 0.000 0.933 320 K CA -0.491 55.863 56.287 0.113 0.000 0.801 320 K CB 1.257 33.745 32.500 -0.021 0.000 1.271 320 K HN 0.958 nan 8.250 nan 0.000 0.430 321 R N 2.112 122.691 120.500 0.133 0.000 2.626 321 R HA 0.510 4.850 4.340 -0.000 0.000 0.274 321 R C -3.090 173.260 176.300 0.082 0.000 1.031 321 R CA -2.132 54.036 56.100 0.113 0.000 0.898 321 R CB 1.511 31.871 30.300 0.100 0.000 1.222 321 R HN 0.302 nan 8.270 nan 0.000 0.455 322 P HA -0.038 nan 4.420 nan 0.000 0.271 322 P C -1.453 175.931 177.300 0.141 0.000 1.218 322 P CA -0.227 62.895 63.100 0.036 0.000 0.780 322 P CB 0.210 31.920 31.700 0.016 0.000 0.901 323 Y N 4.452 124.705 120.300 -0.078 0.000 2.404 323 Y HA 0.410 4.960 4.550 -0.000 0.000 0.344 323 Y C -0.638 175.283 175.900 0.036 0.000 0.995 323 Y CA -1.130 56.962 58.100 -0.014 0.000 1.201 323 Y CB 0.142 38.441 38.460 -0.268 0.000 1.151 323 Y HN 0.156 nan 8.280 nan 0.000 0.517 324 V N 6.352 126.111 119.914 -0.258 0.000 2.444 324 V HA 0.655 4.775 4.120 -0.000 0.000 0.294 324 V C -2.625 173.222 176.094 -0.412 0.000 1.022 324 V CA -2.365 59.682 62.300 -0.420 0.000 0.850 324 V CB 0.917 32.646 31.823 -0.158 0.000 0.992 324 V HN 0.687 nan 8.190 nan 0.000 0.426 325 P HA 0.269 nan 4.420 nan 0.000 0.271 325 P C 0.248 177.520 177.300 -0.047 0.000 1.238 325 P CA 0.106 63.084 63.100 -0.202 0.000 0.794 325 P CB 0.387 31.986 31.700 -0.168 0.000 0.959 326 S N 0.000 115.716 115.700 0.027 0.000 2.498 326 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 326 S CA 0.000 58.209 58.200 0.014 0.000 1.107 326 S CB 0.000 63.218 63.200 0.030 0.000 0.593 326 S HN 0.000 nan 8.310 nan 0.000 0.517