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 3eq5_1_K DATA FIRST_RESID 143 DATA SEQUENCE ELTQTVLEGE SISCFQVGGE KRLCLPQVLN SVLREFTLQQ INTVCDELYI DATA SEQUENCE YCSRCTSDQL HILKVLGILP FNAPSCGLIT LTDAQRLCNA LLRPRT 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 143 E HA 0.000 nan 4.350 nan 0.000 0.291 143 E C 0.000 176.691 176.600 0.152 0.000 1.382 143 E CA 0.000 56.497 56.400 0.162 0.000 0.976 143 E CB 0.000 29.765 29.700 0.108 0.000 0.812 144 L N 2.418 123.638 121.223 -0.004 0.000 2.334 144 L HA 0.868 5.206 4.340 -0.003 0.000 0.275 144 L C -0.419 176.342 176.870 -0.182 0.000 1.036 144 L CA 0.132 54.806 54.840 -0.276 0.000 0.807 144 L CB 1.654 43.505 42.059 -0.347 0.000 1.231 144 L HN 0.737 nan 8.230 nan 0.000 0.438 145 T N 0.604 115.023 114.554 -0.225 0.000 2.812 145 T HA 0.621 4.969 4.350 -0.003 0.000 0.294 145 T C -0.870 173.745 174.700 -0.142 0.000 1.159 145 T CA -0.935 61.085 62.100 -0.133 0.000 1.008 145 T CB 1.451 70.272 68.868 -0.078 0.000 1.289 145 T HN 0.594 nan 8.240 nan 0.000 0.514 146 Q N -0.071 119.675 119.800 -0.091 0.000 2.365 146 Q HA 0.680 5.018 4.340 -0.003 0.000 0.269 146 Q C -1.154 174.816 176.000 -0.051 0.000 1.061 146 Q CA -0.913 54.844 55.803 -0.076 0.000 0.816 146 Q CB 2.412 31.113 28.738 -0.062 0.000 1.325 146 Q HN 0.804 nan 8.270 nan 0.000 0.446 147 T N 0.394 114.922 114.554 -0.044 0.000 2.933 147 T HA 0.452 4.800 4.350 -0.003 0.000 0.305 147 T C -1.013 173.675 174.700 -0.021 0.000 1.092 147 T CA -0.470 61.613 62.100 -0.028 0.000 1.008 147 T CB 1.379 70.233 68.868 -0.023 0.000 1.102 147 T HN 0.299 nan 8.240 nan 0.000 0.469 148 V N 5.092 124.998 119.914 -0.014 0.000 2.649 148 V HA 0.656 4.774 4.120 -0.003 0.000 0.292 148 V C -0.232 175.859 176.094 -0.005 0.000 1.055 148 V CA -0.452 61.843 62.300 -0.009 0.000 1.023 148 V CB 1.161 32.980 31.823 -0.007 0.000 0.992 148 V HN 0.777 nan 8.190 nan 0.000 0.480 149 L N 4.215 125.437 121.223 -0.002 0.000 2.580 149 L HA 0.539 4.877 4.340 -0.003 0.000 0.266 149 L C -0.183 176.690 176.870 0.006 0.000 0.955 149 L CA 0.015 54.857 54.840 0.002 0.000 0.886 149 L CB 1.558 43.618 42.059 0.002 0.000 1.263 149 L HN 0.693 nan 8.230 nan 0.000 0.406 150 E N 3.770 123.976 120.200 0.009 0.000 2.297 150 E HA -0.215 4.133 4.350 -0.003 0.000 0.228 150 E C 0.850 177.455 176.600 0.009 0.000 1.213 150 E CA 1.168 57.575 56.400 0.012 0.000 0.712 150 E CB -1.600 28.111 29.700 0.019 0.000 1.202 150 E HN 1.360 nan 8.360 nan 0.000 0.376 151 G N 0.450 109.253 108.800 0.005 0.000 2.323 151 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.292 151 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.292 151 G C -0.090 174.811 174.900 0.001 0.000 1.040 151 G CA 1.101 46.203 45.100 0.003 0.000 0.942 151 G HN 0.356 nan 8.290 nan 0.000 0.506 152 E N -0.651 119.549 120.200 0.000 0.000 2.321 152 E HA 0.582 4.930 4.350 -0.003 0.000 0.281 152 E C -0.369 176.227 176.600 -0.007 0.000 0.910 152 E CA -0.324 56.074 56.400 -0.002 0.000 0.770 152 E CB 1.392 31.093 29.700 0.002 0.000 1.225 152 E HN 0.255 nan 8.360 nan 0.000 0.417 153 S N 4.420 120.114 115.700 -0.011 0.000 2.474 153 S HA 0.514 4.982 4.470 -0.003 0.000 0.276 153 S C -0.376 174.211 174.600 -0.022 0.000 1.227 153 S CA -0.352 57.837 58.200 -0.018 0.000 1.050 153 S CB -0.101 63.087 63.200 -0.020 0.000 0.939 153 S HN 0.441 nan 8.310 nan 0.000 0.490 154 I N 4.005 124.559 120.570 -0.028 0.000 2.465 154 I HA 0.267 4.435 4.170 -0.003 0.000 0.291 154 I C 0.293 176.376 176.117 -0.057 0.000 1.014 154 I CA -0.595 60.685 61.300 -0.033 0.000 1.093 154 I CB 2.239 40.226 38.000 -0.021 0.000 1.267 154 I HN 0.490 nan 8.210 nan 0.000 0.431 155 S N 4.471 120.124 115.700 -0.078 0.000 2.579 155 S HA 0.428 4.896 4.470 -0.003 0.000 0.275 155 S C -0.303 174.195 174.600 -0.171 0.000 1.345 155 S CA -0.559 57.555 58.200 -0.143 0.000 1.031 155 S CB 0.696 63.798 63.200 -0.164 0.000 0.892 155 S HN 0.795 nan 8.310 nan 0.000 0.529 156 C N 0.692 119.822 119.300 -0.283 0.000 3.307 156 C HA 0.779 5.237 4.460 -0.003 0.000 0.333 156 C C -1.297 173.450 174.990 -0.404 0.000 1.291 156 C CA -1.398 57.478 59.018 -0.237 0.000 1.273 156 C CB -0.342 27.350 27.740 -0.079 0.000 1.580 156 C HN 0.655 nan 8.230 nan 0.000 0.481 157 F N 0.487 120.438 119.950 0.001 0.000 2.507 157 F HA 0.645 5.170 4.527 -0.003 0.000 0.327 157 F C 0.402 176.206 175.800 0.005 0.000 1.068 157 F CA -0.376 57.627 58.000 0.004 0.000 0.965 157 F CB 1.420 40.423 39.000 0.006 0.000 1.192 157 F HN 0.669 nan 8.300 nan 0.000 0.476 158 Q N 2.096 122.016 119.800 0.200 0.000 2.441 158 Q HA 0.510 4.848 4.340 -0.003 0.000 0.234 158 Q C -1.608 174.456 176.000 0.106 0.000 1.078 158 Q CA -0.101 55.771 55.803 0.114 0.000 0.907 158 Q CB 0.610 29.394 28.738 0.076 0.000 1.269 158 Q HN 0.480 nan 8.270 nan 0.000 0.502 159 V N 2.694 122.662 119.914 0.090 0.000 2.577 159 V HA 0.635 4.753 4.120 -0.003 0.000 0.303 159 V C 0.772 176.895 176.094 0.049 0.000 1.042 159 V CA -0.276 62.061 62.300 0.061 0.000 0.872 159 V CB 1.723 33.578 31.823 0.053 0.000 0.998 159 V HN 0.841 nan 8.190 nan 0.000 0.423 160 G N 3.314 112.137 108.800 0.037 0.000 2.198 160 G HA2 0.046 4.005 3.960 -0.003 0.000 0.260 160 G HA3 0.046 4.005 3.960 -0.003 0.000 0.260 160 G C 1.043 175.961 174.900 0.031 0.000 1.025 160 G CA 0.461 45.580 45.100 0.032 0.000 0.769 160 G HN 2.452 nan 8.290 nan 0.000 0.507 161 G N -1.462 107.357 108.800 0.032 0.000 2.273 161 G HA2 -0.092 3.866 3.960 -0.003 0.000 0.280 161 G HA3 -0.092 3.866 3.960 -0.003 0.000 0.280 161 G C -0.084 174.834 174.900 0.030 0.000 1.047 161 G CA 1.147 46.264 45.100 0.029 0.000 0.869 161 G HN 1.245 nan 8.290 nan 0.000 0.502 162 E N -0.880 119.342 120.200 0.037 0.000 2.343 162 E HA 0.304 4.652 4.350 -0.003 0.000 0.278 162 E C -0.356 176.269 176.600 0.042 0.000 0.910 162 E CA -1.021 55.401 56.400 0.036 0.000 0.757 162 E CB 1.553 31.275 29.700 0.037 0.000 1.218 162 E HN 0.180 nan 8.360 nan 0.000 0.435 163 K N 2.890 123.310 120.400 0.033 0.000 2.338 163 K HA 0.219 4.537 4.320 -0.003 0.000 0.290 163 K C -0.378 176.244 176.600 0.037 0.000 1.069 163 K CA 0.042 56.348 56.287 0.031 0.000 0.941 163 K CB 0.484 32.991 32.500 0.012 0.000 1.023 163 K HN 0.171 nan 8.250 nan 0.000 0.477 164 R N 3.831 124.369 120.500 0.062 0.000 2.246 164 R HA 0.261 4.599 4.340 -0.003 0.000 0.332 164 R C -0.491 175.854 176.300 0.075 0.000 0.974 164 R CA -0.999 55.142 56.100 0.069 0.000 0.837 164 R CB 0.567 30.920 30.300 0.090 0.000 1.145 164 R HN 0.214 nan 8.270 nan 0.000 0.467 165 L N 1.591 122.838 121.223 0.040 0.000 2.421 165 L HA 0.232 4.570 4.340 -0.003 0.000 0.263 165 L C 0.473 177.367 176.870 0.040 0.000 1.122 165 L CA -0.352 54.502 54.840 0.023 0.000 0.804 165 L CB 0.805 42.867 42.059 0.005 0.000 1.150 165 L HN 0.633 nan 8.230 nan 0.000 0.457 166 C N 2.855 122.174 119.300 0.032 0.000 2.416 166 C HA 0.168 4.626 4.460 -0.003 0.000 0.355 166 C C 1.839 176.841 174.990 0.020 0.000 1.211 166 C CA -0.658 58.387 59.018 0.045 0.000 1.699 166 C CB -1.427 26.338 27.740 0.041 0.000 2.310 166 C HN 0.772 nan 8.230 nan 0.000 0.539 167 L N 8.655 129.885 121.223 0.012 0.000 2.042 167 L HA 0.045 4.383 4.340 -0.003 0.000 0.210 167 L C -0.697 176.176 176.870 0.004 0.000 1.076 167 L CA 2.338 57.178 54.840 -0.001 0.000 0.749 167 L CB -1.231 40.817 42.059 -0.018 0.000 0.893 167 L HN 0.479 nan 8.230 nan 0.000 0.432 168 P HA -0.207 nan 4.420 nan 0.000 0.218 168 P C 1.435 178.741 177.300 0.011 0.000 1.149 168 P CA 1.316 64.420 63.100 0.008 0.000 0.817 168 P CB -0.070 31.634 31.700 0.006 0.000 0.785 169 Q N -0.522 119.284 119.800 0.010 0.000 2.369 169 Q HA -0.063 4.275 4.340 -0.003 0.000 0.206 169 Q C 1.566 177.570 176.000 0.008 0.000 0.963 169 Q CA 0.789 56.596 55.803 0.006 0.000 0.894 169 Q CB -0.116 28.622 28.738 0.000 0.000 0.965 169 Q HN 0.079 nan 8.270 nan 0.000 0.475 170 V N 0.107 120.028 119.914 0.011 0.000 2.535 170 V HA -0.178 3.940 4.120 -0.003 0.000 0.246 170 V C 2.005 178.117 176.094 0.029 0.000 1.045 170 V CA 0.918 63.228 62.300 0.016 0.000 1.058 170 V CB -0.248 31.582 31.823 0.012 0.000 0.689 170 V HN 0.314 nan 8.190 nan 0.000 0.461 171 L N 0.495 121.736 121.223 0.030 0.000 2.005 171 L HA -0.120 4.218 4.340 -0.003 0.000 0.207 171 L C 2.260 179.156 176.870 0.043 0.000 1.072 171 L CA 1.573 56.442 54.840 0.047 0.000 0.744 171 L CB -0.668 41.414 42.059 0.038 0.000 0.895 171 L HN 0.345 nan 8.230 nan 0.000 0.433 172 N N -1.421 117.294 118.700 0.026 0.000 2.494 172 N HA -0.097 4.641 4.740 -0.003 0.000 0.182 172 N C 1.776 177.294 175.510 0.014 0.000 1.076 172 N CA 0.913 53.973 53.050 0.017 0.000 0.908 172 N CB 0.351 38.845 38.487 0.011 0.000 0.967 172 N HN 0.180 nan 8.380 nan 0.000 0.449 173 S N -0.996 114.714 115.700 0.017 0.000 2.641 173 S HA 0.198 4.666 4.470 -0.003 0.000 0.239 173 S C 1.574 176.185 174.600 0.019 0.000 1.081 173 S CA -0.090 58.118 58.200 0.013 0.000 0.904 173 S CB 0.317 63.522 63.200 0.008 0.000 0.803 173 S HN -0.013 nan 8.310 nan 0.000 0.510 174 V N 1.138 121.071 119.914 0.032 0.000 3.151 174 V HA 0.424 4.542 4.120 -0.003 0.000 0.241 174 V C 0.479 176.618 176.094 0.076 0.000 1.173 174 V CA 0.437 62.763 62.300 0.042 0.000 1.154 174 V CB 0.136 31.981 31.823 0.037 0.000 0.898 174 V HN 0.303 nan 8.190 nan 0.000 0.473 175 L N 0.935 122.221 121.223 0.105 0.000 2.956 175 L HA 0.367 4.705 4.340 -0.003 0.000 0.232 175 L C 1.612 178.582 176.870 0.167 0.000 1.291 175 L CA -0.037 54.933 54.840 0.216 0.000 1.122 175 L CB 0.033 42.237 42.059 0.242 0.000 1.461 175 L HN 0.184 nan 8.230 nan 0.000 0.470 176 R N -0.114 120.414 120.500 0.047 0.000 2.189 176 R HA -0.067 4.271 4.340 -0.003 0.000 0.223 176 R C 1.097 177.335 176.300 -0.104 0.000 1.092 176 R CA 0.732 56.822 56.100 -0.016 0.000 0.989 176 R CB 0.209 30.492 30.300 -0.028 0.000 0.876 176 R HN 0.398 nan 8.270 nan 0.000 0.457 177 E N -0.048 119.984 120.200 -0.280 0.000 2.502 177 E HA 0.042 4.390 4.350 -0.003 0.000 0.194 177 E C -0.295 175.897 176.600 -0.680 0.000 1.062 177 E CA 0.495 56.577 56.400 -0.530 0.000 0.867 177 E CB 0.199 29.459 29.700 -0.734 0.000 0.888 177 E HN 0.116 nan 8.360 nan 0.000 0.510 178 F N -0.049 119.900 119.950 -0.002 0.000 2.598 178 F HA 0.295 4.821 4.527 -0.002 0.000 0.327 178 F C 1.028 176.825 175.800 -0.004 0.000 1.057 178 F CA -1.171 56.827 58.000 -0.003 0.000 0.957 178 F CB 0.939 39.938 39.000 -0.002 0.000 1.278 178 F HN -0.344 nan 8.300 nan 0.000 0.484 179 T N -1.242 113.435 114.554 0.204 0.000 2.897 179 T HA 0.356 4.704 4.350 -0.003 0.000 0.278 179 T C 0.622 175.372 174.700 0.083 0.000 0.981 179 T CA -0.619 61.543 62.100 0.103 0.000 0.973 179 T CB 1.181 70.090 68.868 0.069 0.000 1.092 179 T HN 0.555 nan 8.240 nan 0.000 0.543 180 L N 0.421 121.672 121.223 0.045 0.000 2.056 180 L HA 0.000 4.338 4.340 -0.003 0.000 0.207 180 L C 2.783 179.660 176.870 0.012 0.000 1.078 180 L CA 1.673 56.527 54.840 0.023 0.000 0.749 180 L CB -1.122 40.943 42.059 0.009 0.000 0.901 180 L HN 0.866 nan 8.230 nan 0.000 0.433 181 Q N -0.375 119.434 119.800 0.016 0.000 2.061 181 Q HA -0.271 4.068 4.340 -0.003 0.000 0.204 181 Q C 2.151 178.156 176.000 0.009 0.000 0.984 181 Q CA 2.221 58.029 55.803 0.010 0.000 0.846 181 Q CB -0.174 28.573 28.738 0.014 0.000 0.902 181 Q HN 0.691 nan 8.270 nan 0.000 0.421 182 Q N -0.330 119.485 119.800 0.025 0.000 2.084 182 Q HA -0.157 4.181 4.340 -0.003 0.000 0.202 182 Q C 2.172 178.149 176.000 -0.037 0.000 0.978 182 Q CA 1.398 57.208 55.803 0.013 0.000 0.844 182 Q CB -0.062 28.718 28.738 0.070 0.000 0.898 182 Q HN 0.300 nan 8.270 nan 0.000 0.426 183 I N 1.155 121.708 120.570 -0.030 0.000 2.252 183 I HA -0.253 3.915 4.170 -0.003 0.000 0.245 183 I C 1.711 177.798 176.117 -0.051 0.000 1.102 183 I CA 1.120 62.384 61.300 -0.060 0.000 1.385 183 I CB -0.372 37.610 38.000 -0.031 0.000 1.064 183 I HN 0.169 nan 8.210 nan 0.000 0.414 184 N N -0.137 118.543 118.700 -0.034 0.000 2.120 184 N HA -0.142 4.596 4.740 -0.003 0.000 0.188 184 N C 1.845 177.338 175.510 -0.028 0.000 1.024 184 N CA 1.867 54.897 53.050 -0.034 0.000 0.852 184 N CB -0.731 37.740 38.487 -0.026 0.000 1.003 184 N HN 0.341 nan 8.380 nan 0.000 0.424 185 T N 0.758 115.297 114.554 -0.024 0.000 2.746 185 T HA -0.031 4.317 4.350 -0.003 0.000 0.267 185 T C 2.131 176.816 174.700 -0.025 0.000 1.039 185 T CA 0.870 62.959 62.100 -0.018 0.000 1.142 185 T CB -0.270 68.589 68.868 -0.014 0.000 0.866 185 T HN -0.004 nan 8.240 nan 0.000 0.444 186 V N 0.778 120.663 119.914 -0.048 0.000 2.548 186 V HA -0.146 3.972 4.120 -0.003 0.000 0.249 186 V C 2.776 178.848 176.094 -0.037 0.000 1.055 186 V CA 0.994 63.260 62.300 -0.058 0.000 1.065 186 V CB -0.831 30.924 31.823 -0.113 0.000 0.681 186 V HN 0.586 nan 8.190 nan 0.000 0.462 187 C N 0.082 119.359 119.300 -0.039 0.000 2.422 187 C HA -0.160 4.298 4.460 -0.003 0.000 0.279 187 C C 2.626 177.613 174.990 -0.005 0.000 1.305 187 C CA 1.184 60.186 59.018 -0.027 0.000 1.757 187 C CB -0.908 26.805 27.740 -0.044 0.000 1.962 187 C HN 0.631 nan 8.230 nan 0.000 0.499 188 D N 0.638 121.038 120.400 0.000 0.000 2.097 188 D HA -0.116 4.522 4.640 -0.003 0.000 0.197 188 D C 2.089 178.424 176.300 0.058 0.000 0.984 188 D CA 1.286 55.301 54.000 0.026 0.000 0.826 188 D CB -0.235 40.576 40.800 0.020 0.000 0.973 188 D HN 0.562 nan 8.370 nan 0.000 0.460 189 E N -0.204 120.017 120.200 0.036 0.000 2.077 189 E HA -0.117 4.232 4.350 -0.003 0.000 0.193 189 E C 2.130 178.768 176.600 0.063 0.000 0.989 189 E CA 0.582 57.006 56.400 0.040 0.000 0.800 189 E CB -0.027 29.680 29.700 0.010 0.000 0.746 189 E HN 0.330 nan 8.360 nan 0.000 0.452 190 L N -0.324 120.934 121.223 0.058 0.000 2.599 190 L HA 0.026 4.364 4.340 -0.003 0.000 0.230 190 L C 0.101 177.075 176.870 0.173 0.000 1.141 190 L CA -0.131 54.755 54.840 0.078 0.000 0.877 190 L CB -0.046 42.035 42.059 0.036 0.000 1.009 190 L HN 0.227 nan 8.230 nan 0.000 0.447 191 Y N 0.641 120.947 120.300 0.010 0.000 3.477 191 Y HA -0.237 4.309 4.550 -0.007 0.000 0.216 191 Y C -0.236 175.688 175.900 0.041 0.000 1.296 191 Y CA -0.366 57.748 58.100 0.024 0.000 1.535 191 Y CB -1.270 37.200 38.460 0.017 0.000 1.482 191 Y HN -0.015 nan 8.280 nan 0.000 0.597 192 I N 2.068 122.620 120.570 -0.031 0.000 2.336 192 I HA 0.131 4.300 4.170 -0.003 0.000 0.292 192 I C 0.154 176.240 176.117 -0.051 0.000 0.991 192 I CA -0.786 60.491 61.300 -0.040 0.000 1.227 192 I CB 0.910 38.899 38.000 -0.018 0.000 1.366 192 I HN 0.312 nan 8.210 nan 0.000 0.466 193 Y N 6.214 126.414 120.300 -0.168 0.000 2.434 193 Y HA 0.360 4.912 4.550 0.003 0.000 0.341 193 Y C -0.103 175.749 175.900 -0.079 0.000 0.965 193 Y CA -0.389 57.628 58.100 -0.139 0.000 1.205 193 Y CB 0.915 39.278 38.460 -0.162 0.000 1.121 193 Y HN 0.553 nan 8.280 nan 0.000 0.507 194 C N 5.365 124.349 119.300 -0.527 0.000 2.435 194 C HA 0.511 4.969 4.460 -0.003 0.000 0.375 194 C C 0.394 174.902 174.990 -0.804 0.000 1.281 194 C CA -0.511 58.222 59.018 -0.474 0.000 1.963 194 C CB -0.545 27.036 27.740 -0.265 0.000 2.490 194 C HN 0.936 nan 8.230 nan 0.000 0.557 195 S N 3.260 118.658 115.700 -0.503 0.000 2.713 195 S HA 0.638 5.106 4.470 -0.003 0.000 0.283 195 S C -0.476 174.015 174.600 -0.182 0.000 1.161 195 S CA -0.767 57.226 58.200 -0.345 0.000 0.999 195 S CB 0.924 64.079 63.200 -0.074 0.000 1.039 195 S HN 0.794 nan 8.310 nan 0.000 0.548 196 R N -0.571 119.863 120.500 -0.109 0.000 2.486 196 R HA 0.505 4.843 4.340 -0.003 0.000 0.286 196 R C -0.802 175.459 176.300 -0.066 0.000 0.999 196 R CA -0.619 55.435 56.100 -0.076 0.000 0.993 196 R CB 0.533 30.801 30.300 -0.054 0.000 1.084 196 R HN 0.811 nan 8.270 nan 0.000 0.487 197 C N 2.615 121.876 119.300 -0.067 0.000 2.676 197 C HA 0.156 4.614 4.460 -0.003 0.000 0.416 197 C C 0.989 175.917 174.990 -0.102 0.000 1.299 197 C CA -0.290 58.667 59.018 -0.102 0.000 2.048 197 C CB 0.144 27.835 27.740 -0.081 0.000 2.713 197 C HN 0.869 nan 8.230 nan 0.000 0.624 198 T N 0.441 114.906 114.554 -0.148 0.000 2.766 198 T HA 0.102 4.450 4.350 -0.003 0.000 0.295 198 T C 1.279 175.925 174.700 -0.090 0.000 1.024 198 T CA 0.164 62.197 62.100 -0.112 0.000 1.018 198 T CB 0.748 69.539 68.868 -0.128 0.000 1.002 198 T HN 0.705 nan 8.240 nan 0.000 0.532 199 S N 0.330 115.995 115.700 -0.059 0.000 2.365 199 S HA -0.183 4.285 4.470 -0.003 0.000 0.225 199 S C 1.561 176.150 174.600 -0.019 0.000 1.039 199 S CA 1.881 60.060 58.200 -0.034 0.000 1.033 199 S CB -0.938 62.241 63.200 -0.035 0.000 0.887 199 S HN 0.765 nan 8.310 nan 0.000 0.447 200 D N 0.672 121.046 120.400 -0.043 0.000 2.103 200 D HA -0.064 4.574 4.640 -0.003 0.000 0.199 200 D C 2.272 178.561 176.300 -0.018 0.000 0.978 200 D CA 1.025 55.018 54.000 -0.012 0.000 0.829 200 D CB -0.584 40.195 40.800 -0.034 0.000 0.981 200 D HN 0.567 nan 8.370 nan 0.000 0.464 201 Q N 0.374 120.058 119.800 -0.193 0.000 2.096 201 Q HA -0.133 4.206 4.340 -0.003 0.000 0.204 201 Q C 2.415 178.361 176.000 -0.090 0.000 0.982 201 Q CA 0.738 56.287 55.803 -0.425 0.000 0.850 201 Q CB -0.158 28.080 28.738 -0.833 0.000 0.901 201 Q HN 0.267 nan 8.270 nan 0.000 0.422 202 L N -0.342 120.860 121.223 -0.035 0.000 2.046 202 L HA -0.239 4.099 4.340 -0.003 0.000 0.208 202 L C 2.390 179.318 176.870 0.097 0.000 1.077 202 L CA 1.697 56.561 54.840 0.040 0.000 0.747 202 L CB -0.202 41.871 42.059 0.023 0.000 0.896 202 L HN 0.256 nan 8.230 nan 0.000 0.432 203 H N -0.427 118.655 119.070 0.021 0.000 2.321 203 H HA -0.177 4.377 4.556 -0.003 0.000 0.300 203 H C 2.012 177.382 175.328 0.070 0.000 1.087 203 H CA 2.337 58.409 56.048 0.040 0.000 1.319 203 H CB -0.030 29.747 29.762 0.025 0.000 1.379 203 H HN 0.303 nan 8.280 nan 0.000 0.501 204 I N 0.222 120.856 120.570 0.106 0.000 2.264 204 I HA -0.248 3.920 4.170 -0.003 0.000 0.248 204 I C 2.304 178.461 176.117 0.067 0.000 1.111 204 I CA 1.090 62.451 61.300 0.101 0.000 1.382 204 I CB -0.491 37.675 38.000 0.277 0.000 1.060 204 I HN 0.321 nan 8.210 nan 0.000 0.418 205 L N -0.507 120.790 121.223 0.124 0.000 2.093 205 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 205 L C 2.437 179.315 176.870 0.012 0.000 1.085 205 L CA 1.255 56.144 54.840 0.082 0.000 0.755 205 L CB -0.544 41.590 42.059 0.126 0.000 0.904 205 L HN 0.177 nan 8.230 nan 0.000 0.435 206 K N -0.476 119.911 120.400 -0.023 0.000 2.031 206 K HA -0.142 4.176 4.320 -0.003 0.000 0.205 206 K C 2.073 178.629 176.600 -0.073 0.000 1.049 206 K CA 1.158 57.423 56.287 -0.036 0.000 0.939 206 K CB -0.389 32.093 32.500 -0.030 0.000 0.717 206 K HN 0.072 nan 8.250 nan 0.000 0.438 207 V N 1.443 121.255 119.914 -0.170 0.000 2.392 207 V HA -0.211 3.907 4.120 -0.003 0.000 0.249 207 V C 1.728 177.785 176.094 -0.063 0.000 1.059 207 V CA 1.605 63.820 62.300 -0.141 0.000 1.051 207 V CB -0.147 31.555 31.823 -0.202 0.000 0.658 207 V HN 0.192 nan 8.190 nan 0.000 0.455 208 L N 0.799 121.993 121.223 -0.047 0.000 2.395 208 L HA 0.326 4.664 4.340 -0.003 0.000 0.218 208 L C 1.933 178.793 176.870 -0.016 0.000 1.130 208 L CA 1.553 56.377 54.840 -0.026 0.000 0.826 208 L CB -0.760 41.284 42.059 -0.024 0.000 0.941 208 L HN 0.560 nan 8.230 nan 0.000 0.451 209 G N -1.445 107.349 108.800 -0.010 0.000 2.157 209 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.248 209 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.248 209 G C 1.036 175.941 174.900 0.008 0.000 0.979 209 G CA 0.322 45.424 45.100 0.004 0.000 0.650 209 G HN 0.160 nan 8.290 nan 0.000 0.529 210 I N -0.058 120.515 120.570 0.005 0.000 2.315 210 I HA 0.151 4.319 4.170 -0.003 0.000 0.248 210 I C 1.599 177.725 176.117 0.015 0.000 1.117 210 I CA 1.283 62.587 61.300 0.007 0.000 1.404 210 I CB -0.761 37.242 38.000 0.004 0.000 1.071 210 I HN 0.256 nan 8.210 nan 0.000 0.419 211 L N 1.275 122.511 121.223 0.021 0.000 2.341 211 L HA 0.420 4.758 4.340 -0.003 0.000 0.267 211 L C -2.275 174.616 176.870 0.035 0.000 1.009 211 L CA -1.791 53.062 54.840 0.022 0.000 0.819 211 L CB 1.857 43.928 42.059 0.020 0.000 1.323 211 L HN -0.135 nan 8.230 nan 0.000 0.425 212 P HA 0.077 nan 4.420 nan 0.000 0.276 212 P C 0.520 177.870 177.300 0.083 0.000 1.261 212 P CA -0.437 62.713 63.100 0.084 0.000 0.800 212 P CB 0.461 32.186 31.700 0.043 0.000 1.066 213 F N 0.455 120.407 119.950 0.003 0.000 2.216 213 F HA -0.134 4.392 4.527 -0.003 0.000 0.300 213 F C 1.463 177.271 175.800 0.012 0.000 1.085 213 F CA 1.288 59.293 58.000 0.008 0.000 1.326 213 F CB -1.850 37.155 39.000 0.009 0.000 1.027 213 F HN 0.057 nan 8.300 nan 0.000 0.497 214 N N 1.471 119.544 118.700 -1.045 0.000 2.289 214 N HA -0.034 4.704 4.740 -0.003 0.000 0.184 214 N C 0.824 176.136 175.510 -0.329 0.000 1.016 214 N CA 1.014 53.576 53.050 -0.814 0.000 0.872 214 N CB -0.563 37.505 38.487 -0.699 0.000 0.973 214 N HN 0.418 nan 8.380 nan 0.000 0.433 215 A N 2.749 125.449 122.820 -0.200 0.000 2.540 215 A HA 0.054 4.372 4.320 -0.003 0.000 0.264 215 A C -0.837 176.702 177.584 -0.075 0.000 1.080 215 A CA -0.724 51.252 52.037 -0.100 0.000 0.776 215 A CB 0.222 19.193 19.000 -0.049 0.000 1.011 215 A HN 0.150 nan 8.150 nan 0.000 0.514 216 P HA -0.016 nan 4.420 nan 0.000 0.219 216 P C 0.420 177.702 177.300 -0.030 0.000 1.154 216 P CA 1.436 64.508 63.100 -0.048 0.000 0.826 216 P CB 0.172 31.843 31.700 -0.049 0.000 0.795 217 S N -1.972 113.710 115.700 -0.029 0.000 2.790 217 S HA 0.586 5.054 4.470 -0.003 0.000 0.292 217 S C -1.396 173.192 174.600 -0.020 0.000 1.197 217 S CA -0.695 57.490 58.200 -0.024 0.000 0.851 217 S CB 1.544 64.727 63.200 -0.028 0.000 1.217 217 S HN 0.227 nan 8.310 nan 0.000 0.526 218 C N 0.820 120.107 119.300 -0.021 0.000 2.989 218 C HA 0.751 5.209 4.460 -0.003 0.000 0.397 218 C C 0.499 175.473 174.990 -0.026 0.000 1.022 218 C CA 0.390 59.400 59.018 -0.013 0.000 1.232 218 C CB 0.374 28.121 27.740 0.012 0.000 1.638 218 C HN 1.427 nan 8.230 nan 0.000 0.534 219 G N 4.295 113.075 108.800 -0.033 0.000 2.503 219 G HA2 0.586 4.545 3.960 -0.003 0.000 0.257 219 G HA3 0.586 4.545 3.960 -0.003 0.000 0.257 219 G C -1.081 173.798 174.900 -0.035 0.000 1.214 219 G CA -0.282 44.784 45.100 -0.057 0.000 0.839 219 G HN 0.892 nan 8.290 nan 0.000 0.559 220 L N 1.226 122.416 121.223 -0.057 0.000 2.408 220 L HA 0.588 4.926 4.340 -0.003 0.000 0.268 220 L C -0.514 176.328 176.870 -0.047 0.000 0.986 220 L CA -0.725 54.104 54.840 -0.019 0.000 0.820 220 L CB 2.289 44.354 42.059 0.010 0.000 1.303 220 L HN 0.455 nan 8.230 nan 0.000 0.411 221 I N 1.688 122.247 120.570 -0.018 0.000 2.582 221 I HA 0.408 4.577 4.170 -0.003 0.000 0.292 221 I C 0.261 176.380 176.117 0.002 0.000 1.066 221 I CA -0.213 61.072 61.300 -0.024 0.000 1.053 221 I CB 2.424 40.407 38.000 -0.029 0.000 1.241 221 I HN 0.751 nan 8.210 nan 0.000 0.421 222 T N 3.744 118.303 114.554 0.008 0.000 2.860 222 T HA 0.085 4.433 4.350 -0.003 0.000 0.299 222 T C 0.985 175.693 174.700 0.014 0.000 1.045 222 T CA -0.479 61.633 62.100 0.020 0.000 1.071 222 T CB 1.248 70.132 68.868 0.028 0.000 0.985 222 T HN 0.612 nan 8.240 nan 0.000 0.537 223 L N 2.204 123.436 121.223 0.016 0.000 2.046 223 L HA -0.010 4.328 4.340 -0.003 0.000 0.208 223 L C 2.665 179.542 176.870 0.011 0.000 1.077 223 L CA 2.163 57.009 54.840 0.011 0.000 0.747 223 L CB -1.410 40.654 42.059 0.010 0.000 0.896 223 L HN 0.988 nan 8.230 nan 0.000 0.432 224 T N -0.858 113.705 114.554 0.015 0.000 2.746 224 T HA -0.145 4.203 4.350 -0.003 0.000 0.267 224 T C 1.504 176.214 174.700 0.016 0.000 1.039 224 T CA 1.478 63.588 62.100 0.017 0.000 1.142 224 T CB -0.357 68.524 68.868 0.022 0.000 0.866 224 T HN 0.358 nan 8.240 nan 0.000 0.444 225 D N 1.322 121.733 120.400 0.017 0.000 2.117 225 D HA 0.060 4.699 4.640 -0.003 0.000 0.198 225 D C 2.388 178.690 176.300 0.003 0.000 0.982 225 D CA 1.105 55.114 54.000 0.014 0.000 0.828 225 D CB -0.470 40.338 40.800 0.012 0.000 0.967 225 D HN 0.392 nan 8.370 nan 0.000 0.464 226 A N 0.705 123.525 122.820 0.001 0.000 1.933 226 A HA -0.222 4.096 4.320 -0.003 0.000 0.218 226 A C 2.108 179.691 177.584 -0.002 0.000 1.175 226 A CA 1.376 53.411 52.037 -0.004 0.000 0.628 226 A CB -0.547 18.453 19.000 -0.001 0.000 0.814 226 A HN 0.211 nan 8.150 nan 0.000 0.444 227 Q N -1.170 118.631 119.800 0.003 0.000 2.119 227 Q HA -0.121 4.217 4.340 -0.003 0.000 0.201 227 Q C 2.359 178.360 176.000 0.002 0.000 0.972 227 Q CA 1.357 57.162 55.803 0.004 0.000 0.847 227 Q CB -0.135 28.607 28.738 0.007 0.000 0.903 227 Q HN 0.696 nan 8.270 nan 0.000 0.433 228 R N 0.497 120.999 120.500 0.003 0.000 2.075 228 R HA -0.159 4.179 4.340 -0.003 0.000 0.232 228 R C 2.223 178.516 176.300 -0.012 0.000 1.126 228 R CA 0.956 57.057 56.100 0.001 0.000 0.963 228 R CB -0.225 30.082 30.300 0.011 0.000 0.858 228 R HN 0.218 nan 8.270 nan 0.000 0.435 229 L N 0.730 121.942 121.223 -0.018 0.000 2.012 229 L HA -0.213 4.125 4.340 -0.003 0.000 0.210 229 L C 2.113 178.952 176.870 -0.052 0.000 1.073 229 L CA 1.794 56.609 54.840 -0.042 0.000 0.748 229 L CB -0.754 41.280 42.059 -0.042 0.000 0.891 229 L HN 0.284 nan 8.230 nan 0.000 0.431 230 C N -0.084 119.200 119.300 -0.026 0.000 2.446 230 C HA -0.074 4.384 4.460 -0.003 0.000 0.277 230 C C 2.542 177.528 174.990 -0.006 0.000 1.275 230 C CA 0.800 59.812 59.018 -0.010 0.000 1.727 230 C CB -1.405 26.340 27.740 0.009 0.000 2.010 230 C HN 0.630 nan 8.230 nan 0.000 0.486 231 N N 1.375 120.071 118.700 -0.006 0.000 2.188 231 N HA -0.059 4.679 4.740 -0.003 0.000 0.184 231 N C 1.850 177.353 175.510 -0.011 0.000 1.018 231 N CA 1.616 54.665 53.050 -0.002 0.000 0.858 231 N CB -0.542 37.946 38.487 0.001 0.000 0.989 231 N HN 0.541 nan 8.380 nan 0.000 0.426 232 A N 0.825 123.628 122.820 -0.028 0.000 1.902 232 A HA -0.027 4.292 4.320 -0.003 0.000 0.217 232 A C 2.325 179.871 177.584 -0.063 0.000 1.181 232 A CA 0.954 52.966 52.037 -0.041 0.000 0.623 232 A CB -0.548 18.421 19.000 -0.052 0.000 0.818 232 A HN 0.205 nan 8.150 nan 0.000 0.443 233 L N -1.307 119.857 121.223 -0.099 0.000 2.127 233 L HA 0.056 4.394 4.340 -0.003 0.000 0.203 233 L C 2.064 178.943 176.870 0.016 0.000 1.080 233 L CA 0.641 55.387 54.840 -0.156 0.000 0.768 233 L CB -0.214 41.608 42.059 -0.394 0.000 0.924 233 L HN 0.300 nan 8.230 nan 0.000 0.444 234 L N -1.190 120.060 121.223 0.044 0.000 2.554 234 L HA 0.111 4.449 4.340 -0.003 0.000 0.225 234 L C 0.875 177.776 176.870 0.052 0.000 1.104 234 L CA 0.249 55.139 54.840 0.085 0.000 0.866 234 L CB 0.223 42.331 42.059 0.082 0.000 1.047 234 L HN 0.079 nan 8.230 nan 0.000 0.468 235 R N 0.260 120.778 120.500 0.030 0.000 2.638 235 R HA 0.231 4.569 4.340 -0.003 0.000 0.269 235 R C -2.520 173.788 176.300 0.014 0.000 1.393 235 R CA -1.292 54.821 56.100 0.022 0.000 1.531 235 R CB 0.856 31.166 30.300 0.017 0.000 1.327 235 R HN -0.071 nan 8.270 nan 0.000 0.709 236 P HA 0.078 nan 4.420 nan 0.000 0.271 236 P C -0.556 176.750 177.300 0.010 0.000 1.216 236 P CA -0.124 62.982 63.100 0.010 0.000 0.776 236 P CB 0.701 32.410 31.700 0.013 0.000 0.881 237 R N 1.507 122.011 120.500 0.006 0.000 2.490 237 R HA 0.532 4.871 4.340 -0.003 0.000 0.280 237 R C 0.190 176.494 176.300 0.007 0.000 1.077 237 R CA -0.039 56.065 56.100 0.006 0.000 1.065 237 R CB 0.350 30.652 30.300 0.004 0.000 1.003 237 R HN 0.480 nan 8.270 nan 0.000 0.470 238 T N 0.000 114.558 114.554 0.007 0.000 3.816 238 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 238 T CA 0.000 62.104 62.100 0.007 0.000 1.349 238 T CB 0.000 68.873 68.868 0.009 0.000 0.612 238 T HN 0.000 nan 8.240 nan 0.000 0.658