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 2efr_1_C DATA FIRST_RESID 148 DATA SEQUENCE MKQLEDKVEE LLSKNYHLEN EVARLKKLLE RAEERAELSE GKSAELEEEL DATA SEQUENCE KTVTNNLKSL EAQAEKYSQK EDKYEEEIKV LSDKLKEAET RAEFAERSVT DATA SEQUENCE KLEKSIDDLE DELYAQKLKY KAISEEMKQL EDKVEELLSK NYHLENEVAR DATA SEQUENCE LKKL 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 148 M HA 0.000 nan 4.480 nan 0.000 0.227 148 M C 0.000 176.301 176.300 0.002 0.000 1.140 148 M CA 0.000 55.301 55.300 0.001 0.000 0.988 148 M CB 0.000 32.601 32.600 0.001 0.000 1.302 149 K N 0.464 120.865 120.400 0.001 0.000 2.057 149 K HA -0.075 4.245 4.320 -0.001 0.000 0.206 149 K C 1.709 178.310 176.600 0.002 0.000 1.050 149 K CA 1.840 58.128 56.287 0.001 0.000 0.935 149 K CB -0.102 32.399 32.500 0.001 0.000 0.715 149 K HN 0.525 nan 8.250 nan 0.000 0.439 150 Q N 0.540 120.342 119.800 0.002 0.000 2.173 150 Q HA -0.220 4.119 4.340 -0.001 0.000 0.208 150 Q C 2.181 178.183 176.000 0.004 0.000 0.989 150 Q CA 1.486 57.290 55.803 0.003 0.000 0.872 150 Q CB -0.142 28.598 28.738 0.003 0.000 0.909 150 Q HN 0.396 nan 8.270 nan 0.000 0.420 151 L N 0.369 121.594 121.223 0.004 0.000 2.023 151 L HA -0.190 4.149 4.340 -0.001 0.000 0.205 151 L C 2.290 179.162 176.870 0.005 0.000 1.073 151 L CA 1.208 56.050 54.840 0.004 0.000 0.745 151 L CB -0.276 41.785 42.059 0.004 0.000 0.900 151 L HN 0.205 nan 8.230 nan 0.000 0.435 152 E N -0.134 120.068 120.200 0.004 0.000 2.097 152 E HA -0.260 4.089 4.350 -0.001 0.000 0.196 152 E C 1.666 178.269 176.600 0.004 0.000 1.000 152 E CA 1.454 57.856 56.400 0.003 0.000 0.804 152 E CB -0.194 29.507 29.700 0.002 0.000 0.740 152 E HN 0.524 nan 8.360 nan 0.000 0.454 153 D N 0.568 120.971 120.400 0.005 0.000 2.144 153 D HA -0.136 4.503 4.640 -0.001 0.000 0.200 153 D C 1.915 178.221 176.300 0.009 0.000 0.978 153 D CA 1.021 55.025 54.000 0.006 0.000 0.833 153 D CB -0.023 40.780 40.800 0.005 0.000 0.961 153 D HN -0.004 nan 8.370 nan 0.000 0.470 154 K N 1.032 121.437 120.400 0.009 0.000 2.062 154 K HA -0.050 4.269 4.320 -0.001 0.000 0.205 154 K C 1.908 178.517 176.600 0.014 0.000 1.051 154 K CA 0.642 56.936 56.287 0.011 0.000 0.941 154 K CB -0.439 32.066 32.500 0.010 0.000 0.719 154 K HN -0.121 nan 8.250 nan 0.000 0.440 155 V N 1.391 121.312 119.914 0.012 0.000 2.594 155 V HA -0.192 3.927 4.120 -0.001 0.000 0.253 155 V C 2.335 178.439 176.094 0.016 0.000 1.069 155 V CA 2.113 64.421 62.300 0.013 0.000 1.082 155 V CB -0.385 31.444 31.823 0.009 0.000 0.680 155 V HN 0.506 nan 8.190 nan 0.000 0.469 156 E N 0.089 120.298 120.200 0.014 0.000 2.051 156 E HA -0.247 4.102 4.350 -0.001 0.000 0.189 156 E C 2.193 178.809 176.600 0.028 0.000 0.979 156 E CA 1.176 57.585 56.400 0.015 0.000 0.803 156 E CB -0.026 29.680 29.700 0.009 0.000 0.761 156 E HN 0.535 nan 8.360 nan 0.000 0.451 157 E N 0.745 120.962 120.200 0.029 0.000 2.153 157 E HA -0.129 4.220 4.350 -0.001 0.000 0.194 157 E C 2.002 178.633 176.600 0.052 0.000 0.988 157 E CA 0.868 57.292 56.400 0.039 0.000 0.811 157 E CB -0.222 29.493 29.700 0.026 0.000 0.746 157 E HN 0.344 nan 8.360 nan 0.000 0.466 158 L N -0.387 120.861 121.223 0.042 0.000 2.109 158 L HA -0.074 4.266 4.340 -0.001 0.000 0.207 158 L C 2.263 179.171 176.870 0.063 0.000 1.086 158 L CA 0.624 55.492 54.840 0.047 0.000 0.760 158 L CB -0.193 41.886 42.059 0.033 0.000 0.910 158 L HN 0.211 nan 8.230 nan 0.000 0.437 159 L N -1.459 119.799 121.223 0.057 0.000 2.156 159 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 159 L C 2.763 179.698 176.870 0.108 0.000 1.095 159 L CA 0.907 55.786 54.840 0.065 0.000 0.770 159 L CB -0.433 41.646 42.059 0.033 0.000 0.914 159 L HN 0.187 nan 8.230 nan 0.000 0.439 160 S N 0.137 115.907 115.700 0.117 0.000 2.348 160 S HA -0.206 4.264 4.470 -0.001 0.000 0.221 160 S C 2.051 176.857 174.600 0.342 0.000 1.033 160 S CA 1.440 59.764 58.200 0.207 0.000 1.010 160 S CB -0.004 63.307 63.200 0.186 0.000 0.891 160 S HN 0.305 nan 8.310 nan 0.000 0.442 161 K N 1.190 121.720 120.400 0.216 0.000 2.097 161 K HA -0.075 4.245 4.320 -0.001 0.000 0.206 161 K C 2.278 178.983 176.600 0.175 0.000 1.049 161 K CA 1.316 57.716 56.287 0.189 0.000 0.933 161 K CB -0.283 32.270 32.500 0.089 0.000 0.717 161 K HN 0.408 nan 8.250 nan 0.000 0.442 162 N N 0.473 119.256 118.700 0.138 0.000 2.120 162 N HA -0.210 4.529 4.740 -0.001 0.000 0.188 162 N C 1.777 177.343 175.510 0.094 0.000 1.024 162 N CA 1.315 54.423 53.050 0.098 0.000 0.852 162 N CB -0.120 38.417 38.487 0.084 0.000 1.003 162 N HN 0.197 nan 8.380 nan 0.000 0.424 163 Y N 1.147 121.445 120.300 -0.002 0.000 2.181 163 Y HA -0.166 4.383 4.550 -0.001 0.000 0.288 163 Y C 2.078 177.902 175.900 -0.126 0.000 1.146 163 Y CA 2.038 60.081 58.100 -0.094 0.000 1.164 163 Y CB -0.639 37.709 38.460 -0.187 0.000 0.982 163 Y HN 0.284 nan 8.280 nan 0.000 0.515 164 H N -0.970 118.108 119.070 0.014 0.000 2.428 164 H HA -0.058 4.497 4.556 -0.001 0.000 0.296 164 H C 2.196 177.472 175.328 -0.088 0.000 1.062 164 H CA 1.637 57.654 56.048 -0.051 0.000 1.350 164 H CB -0.220 29.559 29.762 0.028 0.000 1.403 164 H HN 0.302 nan 8.280 nan 0.000 0.533 165 L N 0.284 121.541 121.223 0.055 0.000 2.056 165 L HA -0.124 4.216 4.340 -0.001 0.000 0.207 165 L C 2.151 178.991 176.870 -0.051 0.000 1.078 165 L CA 1.150 55.995 54.840 0.010 0.000 0.749 165 L CB -0.188 41.885 42.059 0.023 0.000 0.901 165 L HN 0.368 nan 8.230 nan 0.000 0.433 166 E N -0.002 120.135 120.200 -0.105 0.000 2.150 166 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 166 E C 1.729 178.229 176.600 -0.167 0.000 0.985 166 E CA 0.744 57.066 56.400 -0.129 0.000 0.814 166 E CB -0.119 29.492 29.700 -0.149 0.000 0.752 166 E HN 0.491 nan 8.360 nan 0.000 0.466 167 N N 1.101 119.656 118.700 -0.242 0.000 2.216 167 N HA -0.153 4.586 4.740 -0.001 0.000 0.183 167 N C 1.798 177.248 175.510 -0.100 0.000 1.017 167 N CA 0.892 53.816 53.050 -0.209 0.000 0.861 167 N CB -0.099 38.224 38.487 -0.272 0.000 0.986 167 N HN 0.187 nan 8.380 nan 0.000 0.428 168 E N 0.734 120.896 120.200 -0.064 0.000 2.072 168 E HA -0.036 4.313 4.350 -0.001 0.000 0.191 168 E C 1.811 178.392 176.600 -0.032 0.000 0.985 168 E CA 0.581 56.963 56.400 -0.030 0.000 0.801 168 E CB -0.094 29.600 29.700 -0.010 0.000 0.750 168 E HN -0.011 nan 8.360 nan 0.000 0.452 169 V N 0.860 120.751 119.914 -0.039 0.000 2.343 169 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 169 V C 2.353 178.427 176.094 -0.034 0.000 1.051 169 V CA 1.867 64.148 62.300 -0.032 0.000 1.036 169 V CB -0.896 30.907 31.823 -0.033 0.000 0.654 169 V HN 0.473 nan 8.190 nan 0.000 0.451 170 A N -0.169 122.623 122.820 -0.047 0.000 1.898 170 A HA -0.210 4.109 4.320 -0.001 0.000 0.216 170 A C 2.408 179.973 177.584 -0.032 0.000 1.181 170 A CA 1.818 53.830 52.037 -0.042 0.000 0.620 170 A CB -0.519 18.447 19.000 -0.057 0.000 0.819 170 A HN 0.482 nan 8.150 nan 0.000 0.442 171 R N -0.242 120.238 120.500 -0.033 0.000 2.070 171 R HA -0.086 4.254 4.340 -0.001 0.000 0.233 171 R C 1.980 178.271 176.300 -0.016 0.000 1.137 171 R CA 1.719 57.806 56.100 -0.022 0.000 0.945 171 R CB -0.440 29.848 30.300 -0.019 0.000 0.845 171 R HN 0.506 nan 8.270 nan 0.000 0.430 172 L N 0.691 121.905 121.223 -0.016 0.000 2.046 172 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 172 L C 2.580 179.443 176.870 -0.011 0.000 1.077 172 L CA 1.525 56.358 54.840 -0.012 0.000 0.747 172 L CB -0.379 41.673 42.059 -0.011 0.000 0.896 172 L HN 0.184 nan 8.230 nan 0.000 0.432 173 K N 0.187 120.579 120.400 -0.014 0.000 2.097 173 K HA -0.235 4.084 4.320 -0.001 0.000 0.206 173 K C 2.186 178.780 176.600 -0.010 0.000 1.049 173 K CA 1.358 57.638 56.287 -0.012 0.000 0.933 173 K CB -0.087 32.405 32.500 -0.014 0.000 0.717 173 K HN 0.205 nan 8.250 nan 0.000 0.442 174 K N 1.292 121.685 120.400 -0.011 0.000 2.057 174 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 174 K C 2.028 178.624 176.600 -0.007 0.000 1.050 174 K CA 0.913 57.195 56.287 -0.009 0.000 0.935 174 K CB 0.011 32.505 32.500 -0.010 0.000 0.715 174 K HN 0.046 nan 8.250 nan 0.000 0.439 175 L N 0.942 122.161 121.223 -0.007 0.000 2.093 175 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 175 L C 2.488 179.355 176.870 -0.005 0.000 1.085 175 L CA 0.406 55.242 54.840 -0.005 0.000 0.755 175 L CB -0.400 41.656 42.059 -0.005 0.000 0.904 175 L HN 0.266 nan 8.230 nan 0.000 0.435 176 L N 0.287 121.506 121.223 -0.005 0.000 2.056 176 L HA -0.217 4.123 4.340 -0.001 0.000 0.207 176 L C 2.519 179.387 176.870 -0.004 0.000 1.078 176 L CA 1.843 56.681 54.840 -0.005 0.000 0.749 176 L CB -0.608 41.448 42.059 -0.005 0.000 0.901 176 L HN 0.310 nan 8.230 nan 0.000 0.433 177 E N -0.463 119.734 120.200 -0.005 0.000 2.085 177 E HA -0.282 4.067 4.350 -0.001 0.000 0.194 177 E C 2.280 178.878 176.600 -0.003 0.000 0.994 177 E CA 1.342 57.740 56.400 -0.004 0.000 0.801 177 E CB -0.118 29.579 29.700 -0.005 0.000 0.743 177 E HN 0.523 nan 8.360 nan 0.000 0.453 178 R N 0.047 120.545 120.500 -0.003 0.000 2.075 178 R HA -0.059 4.280 4.340 -0.001 0.000 0.232 178 R C 2.506 178.804 176.300 -0.002 0.000 1.126 178 R CA 1.127 57.226 56.100 -0.003 0.000 0.963 178 R CB -0.310 29.988 30.300 -0.003 0.000 0.858 178 R HN 0.216 nan 8.270 nan 0.000 0.435 179 A N 1.371 124.189 122.820 -0.002 0.000 1.902 179 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 179 A C 1.893 179.476 177.584 -0.002 0.000 1.181 179 A CA 1.392 53.428 52.037 -0.002 0.000 0.623 179 A CB -0.316 18.683 19.000 -0.002 0.000 0.818 179 A HN 0.320 nan 8.150 nan 0.000 0.443 180 E N -0.283 119.916 120.200 -0.002 0.000 2.051 180 E HA -0.237 4.112 4.350 -0.001 0.000 0.192 180 E C 2.125 178.724 176.600 -0.002 0.000 0.991 180 E CA 1.373 57.771 56.400 -0.002 0.000 0.799 180 E CB -0.245 29.454 29.700 -0.002 0.000 0.748 180 E HN 0.931 nan 8.360 nan 0.000 0.449 181 E N 1.436 121.635 120.200 -0.002 0.000 2.150 181 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 181 E C 2.193 178.792 176.600 -0.001 0.000 0.985 181 E CA 0.767 57.166 56.400 -0.001 0.000 0.814 181 E CB -0.150 29.549 29.700 -0.002 0.000 0.752 181 E HN 0.073 nan 8.360 nan 0.000 0.466 182 R N 0.701 121.201 120.500 -0.001 0.000 2.075 182 R HA -0.095 4.244 4.340 -0.001 0.000 0.232 182 R C 2.289 178.589 176.300 -0.001 0.000 1.126 182 R CA 1.393 57.492 56.100 -0.001 0.000 0.963 182 R CB -0.313 29.986 30.300 -0.001 0.000 0.858 182 R HN 0.267 nan 8.270 nan 0.000 0.435 183 A N 1.100 123.919 122.820 -0.001 0.000 1.897 183 A HA -0.123 4.196 4.320 -0.001 0.000 0.215 183 A C 1.865 179.449 177.584 -0.001 0.000 1.181 183 A CA 1.329 53.365 52.037 -0.001 0.000 0.620 183 A CB -0.332 18.667 19.000 -0.001 0.000 0.821 183 A HN 0.501 nan 8.150 nan 0.000 0.443 184 E N -0.582 119.618 120.200 -0.001 0.000 2.110 184 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 184 E C 1.928 178.528 176.600 -0.001 0.000 0.988 184 E CA 1.247 57.647 56.400 -0.001 0.000 0.804 184 E CB -0.283 29.416 29.700 -0.001 0.000 0.745 184 E HN 0.519 nan 8.360 nan 0.000 0.458 185 L N 0.748 121.971 121.223 -0.001 0.000 2.027 185 L HA -0.146 4.194 4.340 -0.001 0.000 0.206 185 L C 2.421 179.291 176.870 -0.000 0.000 1.074 185 L CA 1.773 56.613 54.840 -0.000 0.000 0.745 185 L CB -0.513 41.546 42.059 -0.000 0.000 0.898 185 L HN -0.038 nan 8.230 nan 0.000 0.433 186 S N -0.889 114.811 115.700 -0.000 0.000 2.383 186 S HA -0.190 4.280 4.470 -0.001 0.000 0.227 186 S C 1.859 176.459 174.600 -0.000 0.000 1.026 186 S CA 1.422 59.622 58.200 -0.000 0.000 0.981 186 S CB -0.302 62.898 63.200 -0.000 0.000 0.818 186 S HN 0.624 nan 8.310 nan 0.000 0.472 187 E N 0.058 120.258 120.200 -0.000 0.000 2.153 187 E HA -0.053 4.296 4.350 -0.001 0.000 0.194 187 E C 2.175 178.775 176.600 -0.000 0.000 0.988 187 E CA 0.852 57.252 56.400 -0.000 0.000 0.811 187 E CB -0.467 29.233 29.700 -0.000 0.000 0.746 187 E HN 0.652 nan 8.360 nan 0.000 0.466 188 G N 1.456 110.256 108.800 -0.000 0.000 2.402 188 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.216 188 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.216 188 G C 1.629 176.529 174.900 0.000 0.000 1.162 188 G CA 0.862 45.962 45.100 0.000 0.000 0.777 188 G HN 0.057 nan 8.290 nan 0.000 0.539 189 K N 1.089 121.489 120.400 0.000 0.000 2.025 189 K HA 0.017 4.337 4.320 -0.001 0.000 0.207 189 K C 2.719 179.319 176.600 0.001 0.000 1.049 189 K CA 1.661 57.948 56.287 0.000 0.000 0.933 189 K CB -0.576 31.924 32.500 0.000 0.000 0.714 189 K HN 0.194 nan 8.250 nan 0.000 0.438 190 S N 0.345 116.045 115.700 0.000 0.000 2.370 190 S HA -0.146 4.324 4.470 -0.001 0.000 0.226 190 S C 2.000 176.600 174.600 0.001 0.000 1.033 190 S CA 1.189 59.389 58.200 0.000 0.000 1.011 190 S CB -0.573 62.628 63.200 0.000 0.000 0.852 190 S HN 0.527 nan 8.310 nan 0.000 0.457 191 A N 1.564 124.384 122.820 0.000 0.000 1.908 191 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 191 A C 2.016 179.600 177.584 0.001 0.000 1.181 191 A CA 1.654 53.691 52.037 0.000 0.000 0.627 191 A CB -0.596 18.404 19.000 0.000 0.000 0.818 191 A HN 0.571 nan 8.150 nan 0.000 0.445 192 E N -0.356 119.845 120.200 0.001 0.000 2.106 192 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 192 E C 1.960 178.561 176.600 0.001 0.000 0.984 192 E CA 1.096 57.496 56.400 0.001 0.000 0.806 192 E CB -0.270 29.430 29.700 0.001 0.000 0.750 192 E HN 0.639 nan 8.360 nan 0.000 0.458 193 L N 1.090 122.313 121.223 0.001 0.000 2.093 193 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 193 L C 2.444 179.315 176.870 0.001 0.000 1.085 193 L CA 0.888 55.729 54.840 0.001 0.000 0.755 193 L CB -0.299 41.761 42.059 0.001 0.000 0.904 193 L HN 0.081 nan 8.230 nan 0.000 0.435 194 E N 0.059 120.259 120.200 0.001 0.000 2.085 194 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 194 E C 2.088 178.689 176.600 0.001 0.000 0.994 194 E CA 1.054 57.454 56.400 0.001 0.000 0.801 194 E CB -0.028 29.672 29.700 0.001 0.000 0.743 194 E HN 0.460 nan 8.360 nan 0.000 0.453 195 E N 0.623 120.824 120.200 0.001 0.000 2.107 195 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 195 E C 1.976 178.577 176.600 0.001 0.000 0.982 195 E CA 0.717 57.118 56.400 0.001 0.000 0.809 195 E CB -0.121 29.579 29.700 0.001 0.000 0.756 195 E HN 0.184 nan 8.360 nan 0.000 0.459 196 E N 0.951 121.152 120.200 0.001 0.000 2.106 196 E HA -0.130 4.219 4.350 -0.001 0.000 0.192 196 E C 1.937 178.538 176.600 0.002 0.000 0.984 196 E CA 0.390 56.791 56.400 0.002 0.000 0.806 196 E CB -0.285 29.417 29.700 0.002 0.000 0.750 196 E HN 0.126 nan 8.360 nan 0.000 0.458 197 L N 0.969 122.193 121.223 0.002 0.000 2.093 197 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 197 L C 2.209 179.081 176.870 0.002 0.000 1.085 197 L CA 1.907 56.748 54.840 0.002 0.000 0.755 197 L CB -0.509 41.551 42.059 0.002 0.000 0.904 197 L HN 0.095 nan 8.230 nan 0.000 0.435 198 K N -1.542 118.859 120.400 0.002 0.000 2.057 198 K HA -0.146 4.173 4.320 -0.001 0.000 0.206 198 K C 1.807 178.408 176.600 0.002 0.000 1.050 198 K CA 1.779 58.067 56.287 0.002 0.000 0.935 198 K CB -0.111 32.389 32.500 0.001 0.000 0.715 198 K HN 0.352 nan 8.250 nan 0.000 0.439 199 T N 0.644 115.200 114.554 0.002 0.000 2.777 199 T HA -0.083 4.266 4.350 -0.001 0.000 0.266 199 T C 1.832 176.534 174.700 0.003 0.000 1.040 199 T CA 1.355 63.456 62.100 0.002 0.000 1.141 199 T CB -0.045 68.825 68.868 0.002 0.000 0.868 199 T HN 0.007 nan 8.240 nan 0.000 0.444 200 V N 1.581 121.497 119.914 0.004 0.000 2.515 200 V HA -0.139 3.980 4.120 -0.001 0.000 0.250 200 V C 2.741 178.838 176.094 0.005 0.000 1.058 200 V CA 1.736 64.039 62.300 0.005 0.000 1.064 200 V CB -1.099 30.726 31.823 0.005 0.000 0.675 200 V HN 0.507 nan 8.190 nan 0.000 0.461 201 T N 0.381 114.937 114.554 0.004 0.000 2.821 201 T HA -0.142 4.207 4.350 -0.001 0.000 0.267 201 T C 1.852 176.555 174.700 0.004 0.000 1.046 201 T CA 1.451 63.554 62.100 0.004 0.000 1.139 201 T CB -0.328 68.542 68.868 0.003 0.000 0.871 201 T HN 0.424 nan 8.240 nan 0.000 0.454 202 N N 1.640 120.342 118.700 0.003 0.000 2.188 202 N HA -0.023 4.717 4.740 -0.001 0.000 0.184 202 N C 1.738 177.250 175.510 0.003 0.000 1.018 202 N CA 0.738 53.789 53.050 0.002 0.000 0.858 202 N CB -0.448 38.040 38.487 0.001 0.000 0.989 202 N HN 0.327 nan 8.380 nan 0.000 0.426 203 N N 1.019 119.721 118.700 0.004 0.000 2.223 203 N HA -0.102 4.638 4.740 -0.001 0.000 0.185 203 N C 1.741 177.256 175.510 0.009 0.000 1.016 203 N CA 0.295 53.348 53.050 0.006 0.000 0.863 203 N CB -0.337 38.154 38.487 0.007 0.000 0.983 203 N HN 0.185 nan 8.380 nan 0.000 0.429 204 L N 1.749 122.978 121.223 0.009 0.000 2.027 204 L HA -0.066 4.273 4.340 -0.001 0.000 0.206 204 L C 1.919 178.795 176.870 0.011 0.000 1.074 204 L CA 1.735 56.581 54.840 0.011 0.000 0.745 204 L CB -0.460 41.605 42.059 0.010 0.000 0.898 204 L HN -0.037 nan 8.230 nan 0.000 0.433 205 K N -0.925 119.479 120.400 0.007 0.000 2.063 205 K HA -0.141 4.179 4.320 -0.001 0.000 0.208 205 K C 2.089 178.691 176.600 0.004 0.000 1.048 205 K CA 1.617 57.907 56.287 0.005 0.000 0.928 205 K CB -0.231 32.271 32.500 0.002 0.000 0.713 205 K HN 0.338 nan 8.250 nan 0.000 0.442 206 S N 1.501 117.202 115.700 0.002 0.000 2.370 206 S HA -0.104 4.365 4.470 -0.001 0.000 0.226 206 S C 1.916 176.516 174.600 -0.000 0.000 1.033 206 S CA 1.048 59.247 58.200 -0.003 0.000 1.011 206 S CB -0.183 63.015 63.200 -0.003 0.000 0.852 206 S HN 0.221 nan 8.310 nan 0.000 0.457 207 L N 1.070 122.300 121.223 0.012 0.000 2.141 207 L HA -0.100 4.239 4.340 -0.001 0.000 0.209 207 L C 2.480 179.370 176.870 0.035 0.000 1.094 207 L CA 1.175 56.031 54.840 0.027 0.000 0.763 207 L CB -0.532 41.549 42.059 0.036 0.000 0.908 207 L HN 0.378 nan 8.230 nan 0.000 0.437 208 E N 0.178 120.394 120.200 0.025 0.000 2.072 208 E HA -0.184 4.166 4.350 -0.001 0.000 0.191 208 E C 2.314 178.926 176.600 0.021 0.000 0.985 208 E CA 1.061 57.478 56.400 0.028 0.000 0.801 208 E CB -0.141 29.571 29.700 0.019 0.000 0.750 208 E HN 0.478 nan 8.360 nan 0.000 0.452 209 A N 1.509 124.333 122.820 0.006 0.000 1.877 209 A HA -0.298 4.021 4.320 -0.001 0.000 0.216 209 A C 2.173 179.744 177.584 -0.023 0.000 1.186 209 A CA 1.805 53.837 52.037 -0.008 0.000 0.620 209 A CB -0.608 18.383 19.000 -0.016 0.000 0.822 209 A HN 0.256 nan 8.150 nan 0.000 0.443 210 Q N -0.558 119.221 119.800 -0.035 0.000 2.124 210 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 210 Q C 2.110 178.080 176.000 -0.050 0.000 0.977 210 Q CA 1.513 57.256 55.803 -0.101 0.000 0.850 210 Q CB -0.342 28.330 28.738 -0.110 0.000 0.901 210 Q HN 0.602 nan 8.270 nan 0.000 0.429 211 A N 0.620 123.487 122.820 0.078 0.000 1.902 211 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 211 A C 1.878 179.544 177.584 0.137 0.000 1.181 211 A CA 1.701 53.848 52.037 0.184 0.000 0.623 211 A CB -0.602 18.474 19.000 0.127 0.000 0.818 211 A HN 0.497 nan 8.150 nan 0.000 0.443 212 E N 0.455 120.694 120.200 0.064 0.000 2.077 212 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 212 E C 1.922 178.546 176.600 0.040 0.000 0.989 212 E CA 1.754 58.181 56.400 0.045 0.000 0.800 212 E CB -0.209 29.502 29.700 0.019 0.000 0.746 212 E HN 0.626 nan 8.360 nan 0.000 0.452 213 K N -0.803 119.599 120.400 0.003 0.000 2.057 213 K HA -0.159 4.160 4.320 -0.001 0.000 0.207 213 K C 2.285 178.902 176.600 0.029 0.000 1.049 213 K CA 1.479 57.747 56.287 -0.033 0.000 0.931 213 K CB -0.404 32.025 32.500 -0.118 0.000 0.714 213 K HN 0.299 nan 8.250 nan 0.000 0.440 214 Y N 0.979 121.287 120.300 0.014 0.000 2.165 214 Y HA -0.290 4.259 4.550 -0.002 0.000 0.286 214 Y C 3.044 178.964 175.900 0.033 0.000 1.155 214 Y CA 0.945 59.064 58.100 0.032 0.000 1.164 214 Y CB -0.043 38.438 38.460 0.036 0.000 0.978 214 Y HN 0.122 nan 8.280 nan 0.000 0.513 215 S N 0.045 115.861 115.700 0.193 0.000 2.351 215 S HA -0.280 4.189 4.470 -0.001 0.000 0.220 215 S C 1.855 176.500 174.600 0.074 0.000 1.035 215 S CA 1.863 60.129 58.200 0.109 0.000 1.031 215 S CB -0.350 62.895 63.200 0.075 0.000 0.928 215 S HN 0.501 nan 8.310 nan 0.000 0.433 216 Q N 0.420 120.247 119.800 0.046 0.000 2.181 216 Q HA -0.165 4.174 4.340 -0.001 0.000 0.205 216 Q C 2.291 178.280 176.000 -0.018 0.000 0.980 216 Q CA 1.506 57.315 55.803 0.009 0.000 0.862 216 Q CB -0.199 28.534 28.738 -0.007 0.000 0.905 216 Q HN 0.515 nan 8.270 nan 0.000 0.429 217 K N 1.093 121.485 120.400 -0.013 0.000 2.057 217 K HA -0.207 4.112 4.320 -0.001 0.000 0.206 217 K C 1.920 178.460 176.600 -0.101 0.000 1.050 217 K CA 1.250 57.463 56.287 -0.123 0.000 0.935 217 K CB 0.064 32.534 32.500 -0.051 0.000 0.715 217 K HN 0.138 nan 8.250 nan 0.000 0.439 218 E N 0.461 120.731 120.200 0.116 0.000 2.160 218 E HA -0.213 4.136 4.350 -0.001 0.000 0.195 218 E C 1.223 177.906 176.600 0.139 0.000 0.991 218 E CA 1.633 58.168 56.400 0.226 0.000 0.810 218 E CB 0.138 29.933 29.700 0.158 0.000 0.742 218 E HN 0.312 nan 8.360 nan 0.000 0.466 219 D N 0.004 120.437 120.400 0.055 0.000 2.149 219 D HA -0.107 4.532 4.640 -0.001 0.000 0.201 219 D C 1.783 178.091 176.300 0.014 0.000 0.972 219 D CA 0.872 54.893 54.000 0.035 0.000 0.835 219 D CB -0.006 40.803 40.800 0.015 0.000 0.966 219 D HN 0.033 nan 8.370 nan 0.000 0.476 220 K N 0.109 120.477 120.400 -0.053 0.000 2.057 220 K HA -0.126 4.193 4.320 -0.001 0.000 0.207 220 K C 2.044 178.619 176.600 -0.042 0.000 1.049 220 K CA 0.767 56.996 56.287 -0.096 0.000 0.931 220 K CB -0.467 31.908 32.500 -0.208 0.000 0.714 220 K HN 0.150 nan 8.250 nan 0.000 0.440 221 Y N 1.786 122.097 120.300 0.018 0.000 2.128 221 Y HA -0.203 4.346 4.550 -0.001 0.000 0.284 221 Y C 2.138 178.045 175.900 0.011 0.000 1.154 221 Y CA 1.268 59.377 58.100 0.016 0.000 1.149 221 Y CB -0.390 38.081 38.460 0.018 0.000 0.976 221 Y HN 0.125 nan 8.280 nan 0.000 0.505 222 E N 0.339 120.648 120.200 0.182 0.000 2.070 222 E HA -0.235 4.114 4.350 -0.001 0.000 0.197 222 E C 1.971 178.612 176.600 0.068 0.000 1.004 222 E CA 1.674 58.134 56.400 0.099 0.000 0.805 222 E CB -0.294 29.449 29.700 0.072 0.000 0.744 222 E HN 0.662 nan 8.360 nan 0.000 0.451 223 E N 0.765 120.998 120.200 0.054 0.000 2.038 223 E HA -0.222 4.127 4.350 -0.001 0.000 0.195 223 E C 2.205 178.828 176.600 0.039 0.000 1.000 223 E CA 1.169 57.590 56.400 0.034 0.000 0.803 223 E CB -0.192 29.518 29.700 0.017 0.000 0.750 223 E HN 0.323 nan 8.360 nan 0.000 0.448 224 E N 1.139 121.370 120.200 0.053 0.000 2.085 224 E HA -0.217 4.133 4.350 -0.001 0.000 0.194 224 E C 2.128 178.761 176.600 0.055 0.000 0.994 224 E CA 1.070 57.503 56.400 0.055 0.000 0.801 224 E CB -0.116 29.631 29.700 0.078 0.000 0.743 224 E HN 0.237 nan 8.360 nan 0.000 0.453 225 I N 1.016 121.626 120.570 0.067 0.000 2.264 225 I HA -0.283 3.886 4.170 -0.001 0.000 0.248 225 I C 2.743 178.879 176.117 0.032 0.000 1.111 225 I CA 1.285 62.613 61.300 0.047 0.000 1.382 225 I CB -0.345 37.681 38.000 0.044 0.000 1.060 225 I HN 0.160 nan 8.210 nan 0.000 0.418 226 K N 1.177 121.596 120.400 0.032 0.000 1.985 226 K HA -0.162 4.157 4.320 -0.001 0.000 0.210 226 K C 2.135 178.746 176.600 0.018 0.000 1.047 226 K CA 1.694 57.994 56.287 0.022 0.000 0.932 226 K CB -0.084 32.428 32.500 0.020 0.000 0.716 226 K HN 0.082 nan 8.250 nan 0.000 0.439 227 V N 2.025 121.950 119.914 0.020 0.000 2.332 227 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 227 V C 2.389 178.493 176.094 0.016 0.000 1.055 227 V CA 1.669 63.978 62.300 0.016 0.000 1.038 227 V CB -0.390 31.442 31.823 0.015 0.000 0.651 227 V HN 0.350 nan 8.190 nan 0.000 0.450 228 L N -0.490 120.745 121.223 0.020 0.000 2.093 228 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 228 L C 2.606 179.484 176.870 0.015 0.000 1.085 228 L CA 1.497 56.349 54.840 0.019 0.000 0.755 228 L CB -0.468 41.605 42.059 0.023 0.000 0.904 228 L HN 0.318 nan 8.230 nan 0.000 0.435 229 S N -0.478 115.231 115.700 0.015 0.000 2.368 229 S HA -0.166 4.303 4.470 -0.001 0.000 0.224 229 S C 1.477 176.083 174.600 0.010 0.000 1.029 229 S CA 1.140 59.347 58.200 0.011 0.000 0.988 229 S CB -0.209 62.997 63.200 0.011 0.000 0.838 229 S HN 0.416 nan 8.310 nan 0.000 0.462 230 D N 1.247 121.653 120.400 0.009 0.000 2.097 230 D HA -0.054 4.585 4.640 -0.001 0.000 0.195 230 D C 1.998 178.302 176.300 0.007 0.000 0.989 230 D CA 1.116 55.120 54.000 0.007 0.000 0.827 230 D CB -0.241 40.563 40.800 0.006 0.000 0.966 230 D HN 0.121 nan 8.370 nan 0.000 0.456 231 K N 0.329 120.734 120.400 0.008 0.000 2.063 231 K HA -0.101 4.218 4.320 -0.001 0.000 0.208 231 K C 1.903 178.508 176.600 0.009 0.000 1.048 231 K CA 0.304 56.595 56.287 0.008 0.000 0.928 231 K CB -0.588 31.918 32.500 0.009 0.000 0.713 231 K HN 0.044 nan 8.250 nan 0.000 0.442 232 L N 1.472 122.701 121.223 0.010 0.000 2.017 232 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 232 L C 2.043 178.920 176.870 0.011 0.000 1.073 232 L CA 1.934 56.781 54.840 0.011 0.000 0.745 232 L CB -0.619 41.446 42.059 0.010 0.000 0.894 232 L HN 0.147 nan 8.230 nan 0.000 0.432 233 K N -0.879 119.526 120.400 0.010 0.000 2.032 233 K HA -0.203 4.117 4.320 -0.001 0.000 0.209 233 K C 1.920 178.526 176.600 0.010 0.000 1.048 233 K CA 1.616 57.908 56.287 0.010 0.000 0.927 233 K CB -0.111 32.393 32.500 0.007 0.000 0.712 233 K HN 0.378 nan 8.250 nan 0.000 0.441 234 E N 0.492 120.695 120.200 0.007 0.000 2.038 234 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 234 E C 2.056 178.662 176.600 0.011 0.000 1.000 234 E CA 1.366 57.769 56.400 0.004 0.000 0.803 234 E CB -0.418 29.282 29.700 -0.000 0.000 0.750 234 E HN 0.470 nan 8.360 nan 0.000 0.448 235 A N 1.549 124.377 122.820 0.013 0.000 1.933 235 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 235 A C 2.033 179.633 177.584 0.026 0.000 1.175 235 A CA 1.674 53.722 52.037 0.019 0.000 0.628 235 A CB -0.494 18.516 19.000 0.016 0.000 0.814 235 A HN 0.243 nan 8.150 nan 0.000 0.444 236 E N -0.923 119.291 120.200 0.024 0.000 2.150 236 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 236 E C 1.983 178.608 176.600 0.042 0.000 0.985 236 E CA 1.427 57.844 56.400 0.028 0.000 0.814 236 E CB -0.285 29.428 29.700 0.022 0.000 0.752 236 E HN 0.600 nan 8.360 nan 0.000 0.466 237 T N 0.912 115.490 114.554 0.040 0.000 2.777 237 T HA -0.158 4.191 4.350 -0.001 0.000 0.266 237 T C 1.831 176.586 174.700 0.092 0.000 1.040 237 T CA 1.089 63.222 62.100 0.056 0.000 1.141 237 T CB -0.106 68.779 68.868 0.028 0.000 0.868 237 T HN 0.132 nan 8.240 nan 0.000 0.444 238 R N 0.934 121.476 120.500 0.069 0.000 2.073 238 R HA -0.040 4.299 4.340 -0.001 0.000 0.234 238 R C 2.619 178.994 176.300 0.125 0.000 1.134 238 R CA 1.446 57.604 56.100 0.096 0.000 0.952 238 R CB -0.492 29.839 30.300 0.052 0.000 0.850 238 R HN 0.358 nan 8.270 nan 0.000 0.433 239 A N 1.162 124.030 122.820 0.079 0.000 1.865 239 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 239 A C 2.054 179.676 177.584 0.063 0.000 1.191 239 A CA 1.836 53.910 52.037 0.061 0.000 0.623 239 A CB -0.786 18.236 19.000 0.038 0.000 0.826 239 A HN 0.631 nan 8.150 nan 0.000 0.444 240 E N -1.515 118.726 120.200 0.069 0.000 2.085 240 E HA -0.232 4.117 4.350 -0.001 0.000 0.194 240 E C 1.766 178.401 176.600 0.057 0.000 0.994 240 E CA 1.486 57.919 56.400 0.054 0.000 0.801 240 E CB -0.283 29.453 29.700 0.059 0.000 0.743 240 E HN 0.586 nan 8.360 nan 0.000 0.453 241 F N 0.870 120.821 119.950 0.001 0.000 2.102 241 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 241 F C 2.097 177.897 175.800 0.001 0.000 1.105 241 F CA 1.622 59.622 58.000 0.001 0.000 1.239 241 F CB -0.547 38.454 39.000 0.001 0.000 0.991 241 F HN 0.108 nan 8.300 nan 0.000 0.474 242 A N 0.057 122.915 122.820 0.063 0.000 1.902 242 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 242 A C 2.120 179.652 177.584 -0.087 0.000 1.181 242 A CA 1.863 53.896 52.037 -0.008 0.000 0.623 242 A CB -0.902 18.139 19.000 0.067 0.000 0.818 242 A HN 0.547 nan 8.150 nan 0.000 0.443 243 E N -0.619 119.546 120.200 -0.058 0.000 2.153 243 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 243 E C 2.246 178.784 176.600 -0.103 0.000 0.988 243 E CA 0.936 57.299 56.400 -0.060 0.000 0.811 243 E CB -0.140 29.541 29.700 -0.031 0.000 0.746 243 E HN 0.540 nan 8.360 nan 0.000 0.466 244 R N 0.159 120.561 120.500 -0.162 0.000 2.153 244 R HA 0.035 4.374 4.340 -0.001 0.000 0.218 244 R C 2.420 178.578 176.300 -0.237 0.000 1.072 244 R CA 0.731 56.719 56.100 -0.187 0.000 0.990 244 R CB 0.077 30.256 30.300 -0.202 0.000 0.889 244 R HN -0.026 nan 8.270 nan 0.000 0.452 245 S N 0.353 115.851 115.700 -0.335 0.000 2.383 245 S HA -0.076 4.393 4.470 -0.001 0.000 0.227 245 S C 2.041 176.553 174.600 -0.147 0.000 1.026 245 S CA 0.910 58.936 58.200 -0.291 0.000 0.981 245 S CB -0.012 62.989 63.200 -0.333 0.000 0.818 245 S HN 0.056 nan 8.310 nan 0.000 0.472 246 V N 1.935 121.781 119.914 -0.114 0.000 2.343 246 V HA -0.195 3.924 4.120 -0.001 0.000 0.247 246 V C 2.496 178.552 176.094 -0.063 0.000 1.051 246 V CA 2.123 64.382 62.300 -0.068 0.000 1.036 246 V CB -1.333 30.460 31.823 -0.051 0.000 0.654 246 V HN 0.515 nan 8.190 nan 0.000 0.451 247 T N 0.764 115.275 114.554 -0.072 0.000 2.746 247 T HA -0.229 4.121 4.350 -0.001 0.000 0.267 247 T C 1.846 176.512 174.700 -0.056 0.000 1.039 247 T CA 1.925 63.990 62.100 -0.058 0.000 1.142 247 T CB -0.271 68.561 68.868 -0.059 0.000 0.866 247 T HN 0.752 nan 8.240 nan 0.000 0.444 248 K N 1.580 121.936 120.400 -0.073 0.000 2.026 248 K HA -0.013 4.307 4.320 -0.001 0.000 0.208 248 K C 2.257 178.830 176.600 -0.045 0.000 1.048 248 K CA 1.300 57.551 56.287 -0.061 0.000 0.929 248 K CB -0.723 31.729 32.500 -0.080 0.000 0.713 248 K HN 0.263 nan 8.250 nan 0.000 0.439 249 L N 1.289 122.483 121.223 -0.048 0.000 2.046 249 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 249 L C 2.535 179.390 176.870 -0.025 0.000 1.077 249 L CA 1.532 56.354 54.840 -0.031 0.000 0.747 249 L CB -0.546 41.494 42.059 -0.030 0.000 0.896 249 L HN 0.321 nan 8.230 nan 0.000 0.432 250 E N 0.125 120.307 120.200 -0.029 0.000 2.153 250 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 250 E C 2.069 178.657 176.600 -0.020 0.000 0.988 250 E CA 1.018 57.404 56.400 -0.023 0.000 0.811 250 E CB 0.010 29.695 29.700 -0.025 0.000 0.746 250 E HN 0.195 nan 8.360 nan 0.000 0.466 251 K N 0.901 121.288 120.400 -0.023 0.000 2.057 251 K HA -0.052 4.268 4.320 -0.001 0.000 0.206 251 K C 2.112 178.704 176.600 -0.013 0.000 1.050 251 K CA 1.381 57.657 56.287 -0.018 0.000 0.935 251 K CB -0.274 32.214 32.500 -0.020 0.000 0.715 251 K HN -0.107 nan 8.250 nan 0.000 0.439 252 S N 0.557 116.249 115.700 -0.013 0.000 2.383 252 S HA -0.096 4.373 4.470 -0.001 0.000 0.229 252 S C 1.887 176.484 174.600 -0.005 0.000 1.030 252 S CA 1.433 59.629 58.200 -0.008 0.000 1.002 252 S CB -0.346 62.849 63.200 -0.008 0.000 0.829 252 S HN 0.279 nan 8.310 nan 0.000 0.467 253 I N 1.582 122.147 120.570 -0.008 0.000 2.226 253 I HA -0.214 3.955 4.170 -0.001 0.000 0.245 253 I C 2.030 178.144 176.117 -0.005 0.000 1.100 253 I CA 1.188 62.484 61.300 -0.006 0.000 1.374 253 I CB -0.407 37.588 38.000 -0.009 0.000 1.057 253 I HN 0.182 nan 8.210 nan 0.000 0.413 254 D N 0.857 121.252 120.400 -0.008 0.000 2.097 254 D HA -0.177 4.462 4.640 -0.001 0.000 0.195 254 D C 1.776 178.075 176.300 -0.001 0.000 0.989 254 D CA 1.273 55.268 54.000 -0.008 0.000 0.827 254 D CB -0.362 40.430 40.800 -0.012 0.000 0.966 254 D HN 0.266 nan 8.370 nan 0.000 0.456 255 D N -0.051 120.350 120.400 0.001 0.000 2.144 255 D HA -0.078 4.561 4.640 -0.001 0.000 0.199 255 D C 2.289 178.597 176.300 0.014 0.000 0.984 255 D CA 0.413 54.418 54.000 0.007 0.000 0.834 255 D CB -0.216 40.587 40.800 0.005 0.000 0.955 255 D HN 0.234 nan 8.370 nan 0.000 0.465 256 L N 0.550 121.780 121.223 0.011 0.000 2.072 256 L HA -0.067 4.273 4.340 -0.001 0.000 0.205 256 L C 2.337 179.222 176.870 0.025 0.000 1.079 256 L CA 0.914 55.764 54.840 0.016 0.000 0.752 256 L CB -0.269 41.796 42.059 0.010 0.000 0.906 256 L HN -0.050 nan 8.230 nan 0.000 0.436 257 E N 0.131 120.343 120.200 0.021 0.000 2.118 257 E HA -0.231 4.118 4.350 -0.001 0.000 0.195 257 E C 1.606 178.241 176.600 0.059 0.000 0.992 257 E CA 1.391 57.809 56.400 0.030 0.000 0.804 257 E CB -0.001 29.703 29.700 0.008 0.000 0.741 257 E HN 0.522 nan 8.360 nan 0.000 0.458 258 D N 0.221 120.652 120.400 0.051 0.000 2.137 258 D HA -0.130 4.510 4.640 -0.001 0.000 0.202 258 D C 1.789 178.156 176.300 0.112 0.000 0.970 258 D CA 0.641 54.691 54.000 0.084 0.000 0.837 258 D CB -0.182 40.647 40.800 0.048 0.000 0.981 258 D HN 0.200 nan 8.370 nan 0.000 0.475 259 E N 0.613 120.853 120.200 0.068 0.000 2.118 259 E HA -0.146 4.203 4.350 -0.001 0.000 0.195 259 E C 2.292 178.926 176.600 0.056 0.000 0.992 259 E CA 0.546 56.978 56.400 0.054 0.000 0.804 259 E CB 0.012 29.732 29.700 0.034 0.000 0.741 259 E HN 0.187 nan 8.360 nan 0.000 0.458 260 L N -0.363 120.899 121.223 0.065 0.000 1.988 260 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 260 L C 2.448 179.364 176.870 0.076 0.000 1.071 260 L CA 1.374 56.248 54.840 0.056 0.000 0.744 260 L CB -0.608 41.483 42.059 0.053 0.000 0.893 260 L HN 0.272 nan 8.230 nan 0.000 0.433 261 Y N 0.829 121.129 120.300 0.002 0.000 2.139 261 Y HA -0.382 4.167 4.550 -0.001 0.000 0.282 261 Y C 2.414 178.323 175.900 0.014 0.000 1.179 261 Y CA 1.550 59.654 58.100 0.006 0.000 1.161 261 Y CB -0.399 38.063 38.460 0.005 0.000 0.970 261 Y HN 0.165 nan 8.280 nan 0.000 0.511 262 A N -0.008 122.837 122.820 0.042 0.000 1.933 262 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 262 A C 2.151 179.694 177.584 -0.068 0.000 1.175 262 A CA 1.749 53.764 52.037 -0.036 0.000 0.628 262 A CB -0.594 18.432 19.000 0.043 0.000 0.814 262 A HN 0.598 nan 8.150 nan 0.000 0.444 263 Q N -0.095 119.688 119.800 -0.029 0.000 2.046 263 Q HA -0.152 4.187 4.340 -0.001 0.000 0.200 263 Q C 1.999 177.990 176.000 -0.014 0.000 0.975 263 Q CA 1.624 57.421 55.803 -0.010 0.000 0.836 263 Q CB -0.316 28.423 28.738 0.003 0.000 0.896 263 Q HN 0.704 nan 8.270 nan 0.000 0.428 264 K N 0.494 120.857 120.400 -0.061 0.000 2.152 264 K HA -0.092 4.227 4.320 -0.001 0.000 0.206 264 K C 2.223 178.787 176.600 -0.060 0.000 1.048 264 K CA 0.772 57.024 56.287 -0.059 0.000 0.933 264 K CB -0.107 32.335 32.500 -0.097 0.000 0.721 264 K HN 0.155 nan 8.250 nan 0.000 0.447 265 L N 0.957 122.064 121.223 -0.194 0.000 2.056 265 L HA -0.181 4.158 4.340 -0.001 0.000 0.207 265 L C 2.613 179.442 176.870 -0.069 0.000 1.078 265 L CA 1.231 55.957 54.840 -0.189 0.000 0.749 265 L CB -0.295 41.589 42.059 -0.292 0.000 0.901 265 L HN 0.191 nan 8.230 nan 0.000 0.433 266 K N -0.497 119.880 120.400 -0.039 0.000 2.057 266 K HA -0.268 4.051 4.320 -0.001 0.000 0.207 266 K C 2.250 178.859 176.600 0.014 0.000 1.049 266 K CA 1.610 57.891 56.287 -0.010 0.000 0.931 266 K CB -0.267 32.235 32.500 0.004 0.000 0.714 266 K HN 0.163 nan 8.250 nan 0.000 0.440 267 Y N 1.608 121.872 120.300 -0.060 0.000 2.145 267 Y HA -0.232 4.317 4.550 -0.001 0.000 0.286 267 Y C 2.266 178.139 175.900 -0.044 0.000 1.145 267 Y CA 2.168 60.240 58.100 -0.045 0.000 1.148 267 Y CB -0.112 38.322 38.460 -0.043 0.000 0.981 267 Y HN -0.005 nan 8.280 nan 0.000 0.507 268 K N 0.257 120.718 120.400 0.102 0.000 2.103 268 K HA -0.221 4.099 4.320 -0.001 0.000 0.207 268 K C 2.110 178.661 176.600 -0.083 0.000 1.048 268 K CA 1.291 57.590 56.287 0.019 0.000 0.930 268 K CB -0.393 32.129 32.500 0.037 0.000 0.716 268 K HN 0.428 nan 8.250 nan 0.000 0.444 269 A N 1.516 124.289 122.820 -0.080 0.000 1.841 269 A HA -0.139 4.180 4.320 -0.001 0.000 0.214 269 A C 2.148 179.663 177.584 -0.114 0.000 1.195 269 A CA 1.436 53.426 52.037 -0.079 0.000 0.611 269 A CB -0.680 18.285 19.000 -0.058 0.000 0.835 269 A HN 0.454 nan 8.150 nan 0.000 0.443 270 I N -0.077 120.402 120.570 -0.152 0.000 2.335 270 I HA -0.252 3.918 4.170 -0.001 0.000 0.251 270 I C 2.353 178.340 176.117 -0.216 0.000 1.129 270 I CA 1.643 62.840 61.300 -0.170 0.000 1.402 270 I CB 0.020 37.911 38.000 -0.181 0.000 1.069 270 I HN 0.275 nan 8.210 nan 0.000 0.424 271 S N 0.336 115.848 115.700 -0.313 0.000 2.382 271 S HA -0.196 4.273 4.470 -0.001 0.000 0.228 271 S C 1.698 176.215 174.600 -0.139 0.000 1.027 271 S CA 1.406 59.443 58.200 -0.271 0.000 0.991 271 S CB -0.239 62.776 63.200 -0.308 0.000 0.823 271 S HN 0.554 nan 8.310 nan 0.000 0.469 272 E N 1.011 121.146 120.200 -0.109 0.000 2.072 272 E HA -0.105 4.244 4.350 -0.001 0.000 0.190 272 E C 2.094 178.658 176.600 -0.060 0.000 0.982 272 E CA 0.797 57.157 56.400 -0.066 0.000 0.803 272 E CB -0.107 29.563 29.700 -0.050 0.000 0.755 272 E HN 0.550 nan 8.360 nan 0.000 0.453 273 E N 0.531 120.690 120.200 -0.068 0.000 2.118 273 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 273 E C 2.067 178.635 176.600 -0.054 0.000 0.992 273 E CA 0.953 57.320 56.400 -0.055 0.000 0.804 273 E CB -0.095 29.571 29.700 -0.057 0.000 0.741 273 E HN 0.291 nan 8.360 nan 0.000 0.458 274 M N 0.394 119.952 119.600 -0.070 0.000 2.175 274 M HA -0.154 4.325 4.480 -0.001 0.000 0.264 274 M C 2.233 178.506 176.300 -0.045 0.000 1.063 274 M CA 1.109 56.372 55.300 -0.060 0.000 1.119 274 M CB 0.038 32.591 32.600 -0.079 0.000 1.377 274 M HN -0.149 nan 8.290 nan 0.000 0.415 275 K N 0.442 120.815 120.400 -0.045 0.000 2.097 275 K HA -0.145 4.174 4.320 -0.001 0.000 0.206 275 K C 1.810 178.395 176.600 -0.025 0.000 1.049 275 K CA 1.562 57.830 56.287 -0.032 0.000 0.933 275 K CB -0.093 32.389 32.500 -0.030 0.000 0.717 275 K HN 0.420 nan 8.250 nan 0.000 0.442 276 Q N -0.285 119.500 119.800 -0.026 0.000 2.046 276 Q HA -0.085 4.254 4.340 -0.001 0.000 0.200 276 Q C 2.132 178.122 176.000 -0.018 0.000 0.975 276 Q CA 1.419 57.211 55.803 -0.020 0.000 0.836 276 Q CB -0.164 28.562 28.738 -0.020 0.000 0.896 276 Q HN 0.248 nan 8.270 nan 0.000 0.428 277 L N 0.854 122.065 121.223 -0.021 0.000 2.012 277 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 277 L C 2.269 179.129 176.870 -0.015 0.000 1.073 277 L CA 1.363 56.193 54.840 -0.018 0.000 0.748 277 L CB -0.448 41.598 42.059 -0.022 0.000 0.891 277 L HN 0.278 nan 8.230 nan 0.000 0.431 278 E N -0.039 120.150 120.200 -0.018 0.000 2.118 278 E HA -0.241 4.109 4.350 -0.001 0.000 0.195 278 E C 1.714 178.307 176.600 -0.012 0.000 0.992 278 E CA 1.395 57.786 56.400 -0.015 0.000 0.804 278 E CB -0.118 29.571 29.700 -0.017 0.000 0.741 278 E HN 0.480 nan 8.360 nan 0.000 0.458 279 D N 0.460 120.853 120.400 -0.011 0.000 2.178 279 D HA -0.140 4.499 4.640 -0.001 0.000 0.202 279 D C 1.770 178.068 176.300 -0.004 0.000 0.974 279 D CA 0.938 54.933 54.000 -0.008 0.000 0.841 279 D CB -0.091 40.705 40.800 -0.007 0.000 0.953 279 D HN 0.088 nan 8.370 nan 0.000 0.478 280 K N 0.669 121.066 120.400 -0.005 0.000 2.057 280 K HA -0.084 4.236 4.320 -0.001 0.000 0.206 280 K C 1.919 178.519 176.600 0.000 0.000 1.050 280 K CA 0.706 56.992 56.287 -0.002 0.000 0.935 280 K CB -0.001 32.497 32.500 -0.003 0.000 0.715 280 K HN -0.115 nan 8.250 nan 0.000 0.439 281 V N 1.957 121.869 119.914 -0.004 0.000 2.287 281 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 281 V C 1.978 178.070 176.094 -0.003 0.000 1.053 281 V CA 2.203 64.500 62.300 -0.004 0.000 1.027 281 V CB -0.504 31.315 31.823 -0.008 0.000 0.646 281 V HN 0.429 nan 8.190 nan 0.000 0.447 282 E N -0.218 119.978 120.200 -0.006 0.000 2.058 282 E HA -0.296 4.054 4.350 -0.001 0.000 0.194 282 E C 2.273 178.875 176.600 0.003 0.000 0.997 282 E CA 1.597 57.992 56.400 -0.007 0.000 0.801 282 E CB -0.212 29.483 29.700 -0.008 0.000 0.746 282 E HN 0.725 nan 8.360 nan 0.000 0.450 283 E N 0.986 121.192 120.200 0.010 0.000 2.038 283 E HA -0.220 4.129 4.350 -0.001 0.000 0.195 283 E C 2.162 178.781 176.600 0.031 0.000 1.000 283 E CA 0.977 57.390 56.400 0.022 0.000 0.803 283 E CB -0.058 29.653 29.700 0.017 0.000 0.750 283 E HN 0.226 nan 8.360 nan 0.000 0.448 284 L N 0.601 121.837 121.223 0.023 0.000 2.056 284 L HA -0.175 4.164 4.340 -0.001 0.000 0.207 284 L C 2.678 179.567 176.870 0.031 0.000 1.078 284 L CA 0.690 55.546 54.840 0.027 0.000 0.749 284 L CB -0.315 41.754 42.059 0.017 0.000 0.901 284 L HN 0.250 nan 8.230 nan 0.000 0.433 285 L N -1.106 120.127 121.223 0.017 0.000 2.046 285 L HA -0.238 4.102 4.340 -0.001 0.000 0.208 285 L C 2.829 179.711 176.870 0.020 0.000 1.077 285 L CA 1.403 56.249 54.840 0.010 0.000 0.747 285 L CB -0.526 41.524 42.059 -0.016 0.000 0.896 285 L HN 0.241 nan 8.230 nan 0.000 0.432 286 S N -0.310 115.404 115.700 0.024 0.000 2.368 286 S HA -0.167 4.303 4.470 -0.001 0.000 0.224 286 S C 2.018 176.712 174.600 0.157 0.000 1.029 286 S CA 1.182 59.414 58.200 0.053 0.000 0.988 286 S CB 0.022 63.272 63.200 0.084 0.000 0.838 286 S HN 0.290 nan 8.310 nan 0.000 0.462 287 K N 0.849 121.332 120.400 0.138 0.000 2.063 287 K HA -0.058 4.261 4.320 -0.001 0.000 0.208 287 K C 1.963 178.641 176.600 0.130 0.000 1.048 287 K CA 1.611 57.989 56.287 0.152 0.000 0.928 287 K CB -0.254 32.300 32.500 0.090 0.000 0.713 287 K HN 0.313 nan 8.250 nan 0.000 0.442 288 N N 0.309 119.063 118.700 0.090 0.000 2.166 288 N HA -0.185 4.555 4.740 -0.001 0.000 0.186 288 N C 1.598 177.150 175.510 0.070 0.000 1.019 288 N CA 1.021 54.111 53.050 0.067 0.000 0.856 288 N CB -0.463 38.054 38.487 0.050 0.000 0.993 288 N HN 0.248 nan 8.380 nan 0.000 0.426 289 Y N 1.655 121.905 120.300 -0.084 0.000 2.128 289 Y HA -0.241 4.309 4.550 -0.001 0.000 0.284 289 Y C 2.372 178.172 175.900 -0.166 0.000 1.154 289 Y CA 1.838 59.840 58.100 -0.164 0.000 1.149 289 Y CB -0.464 37.824 38.460 -0.286 0.000 0.976 289 Y HN 0.221 nan 8.280 nan 0.000 0.505 290 H N -0.189 118.899 119.070 0.030 0.000 2.389 290 H HA -0.085 4.470 4.556 -0.001 0.000 0.299 290 H C 2.400 177.671 175.328 -0.096 0.000 1.081 290 H CA 1.743 57.739 56.048 -0.087 0.000 1.345 290 H CB -0.383 29.403 29.762 0.039 0.000 1.393 290 H HN 0.403 nan 8.280 nan 0.000 0.520 291 L N 0.584 121.842 121.223 0.059 0.000 2.056 291 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 291 L C 2.463 179.314 176.870 -0.031 0.000 1.078 291 L CA 1.097 55.948 54.840 0.018 0.000 0.749 291 L CB -0.282 41.792 42.059 0.025 0.000 0.901 291 L HN 0.223 nan 8.230 nan 0.000 0.433 292 E N 0.059 120.220 120.200 -0.064 0.000 2.085 292 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 292 E C 1.896 178.421 176.600 -0.124 0.000 0.994 292 E CA 1.276 57.624 56.400 -0.087 0.000 0.801 292 E CB -0.124 29.519 29.700 -0.095 0.000 0.743 292 E HN 0.490 nan 8.360 nan 0.000 0.453 293 N N 0.806 119.385 118.700 -0.202 0.000 2.188 293 N HA -0.175 4.564 4.740 -0.001 0.000 0.184 293 N C 1.790 177.247 175.510 -0.089 0.000 1.018 293 N CA 1.021 53.959 53.050 -0.186 0.000 0.858 293 N CB -0.209 38.122 38.487 -0.261 0.000 0.989 293 N HN 0.158 nan 8.380 nan 0.000 0.426 294 E N 1.025 121.191 120.200 -0.056 0.000 2.072 294 E HA -0.043 4.307 4.350 -0.001 0.000 0.191 294 E C 1.869 178.451 176.600 -0.029 0.000 0.985 294 E CA 0.551 56.933 56.400 -0.030 0.000 0.801 294 E CB -0.199 29.493 29.700 -0.013 0.000 0.750 294 E HN -0.003 nan 8.360 nan 0.000 0.452 295 V N 0.950 120.845 119.914 -0.032 0.000 2.287 295 V HA -0.322 3.797 4.120 -0.001 0.000 0.248 295 V C 2.391 178.468 176.094 -0.028 0.000 1.053 295 V CA 2.046 64.331 62.300 -0.026 0.000 1.027 295 V CB -1.033 30.775 31.823 -0.025 0.000 0.646 295 V HN 0.488 nan 8.190 nan 0.000 0.447 296 A N -0.229 122.568 122.820 -0.038 0.000 1.902 296 A HA -0.276 4.044 4.320 -0.001 0.000 0.217 296 A C 2.413 179.979 177.584 -0.028 0.000 1.181 296 A CA 2.112 54.128 52.037 -0.035 0.000 0.623 296 A CB -0.613 18.359 19.000 -0.047 0.000 0.818 296 A HN 0.506 nan 8.150 nan 0.000 0.443 297 R N -0.366 120.115 120.500 -0.031 0.000 2.120 297 R HA -0.036 4.303 4.340 -0.001 0.000 0.234 297 R C 1.763 178.053 176.300 -0.017 0.000 1.123 297 R CA 1.403 57.489 56.100 -0.023 0.000 0.975 297 R CB -0.331 29.956 30.300 -0.023 0.000 0.866 297 R HN 0.536 nan 8.270 nan 0.000 0.446 298 L N 0.264 121.477 121.223 -0.017 0.000 2.240 298 L HA -0.056 4.283 4.340 -0.001 0.000 0.211 298 L C 2.049 178.912 176.870 -0.011 0.000 1.106 298 L CA 1.109 55.942 54.840 -0.013 0.000 0.793 298 L CB -0.113 41.939 42.059 -0.012 0.000 0.927 298 L HN 0.103 nan 8.230 nan 0.000 0.446 299 K N 0.348 120.741 120.400 -0.013 0.000 2.432 299 K HA -0.048 4.271 4.320 -0.001 0.000 0.196 299 K C 0.813 177.407 176.600 -0.010 0.000 1.038 299 K CA 0.677 56.958 56.287 -0.011 0.000 0.986 299 K CB 0.172 32.665 32.500 -0.012 0.000 0.782 299 K HN 0.185 nan 8.250 nan 0.000 0.485 300 K N 0.699 121.093 120.400 -0.011 0.000 2.699 300 K HA 0.238 4.557 4.320 -0.001 0.000 0.210 300 K C -0.231 176.364 176.600 -0.008 0.000 1.076 300 K CA -0.179 56.102 56.287 -0.009 0.000 1.109 300 K CB 0.533 33.027 32.500 -0.011 0.000 0.862 300 K HN -0.041 nan 8.250 nan 0.000 0.470 301 L N 0.000 121.219 121.223 -0.007 0.000 2.949 301 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 301 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 301 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 301 L HN 0.000 nan 8.230 nan 0.000 0.502