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_H DATA FIRST_RESID 142 DATA SEQUENCE TELTQTVLEG ESISCFQVGG EKRLCLPQVL NSVLREFTLQ QINTVCDELY DATA SEQUENCE IYCSRCTSDQ LHILKVLGIL PFNAPSCGLI TLTDAQRLCN ALLRPR 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 142 T HA 0.000 nan 4.350 nan 0.000 0.228 142 T C 0.000 174.765 174.700 0.109 0.000 1.109 142 T CA 0.000 62.144 62.100 0.073 0.000 1.349 142 T CB 0.000 68.897 68.868 0.049 0.000 0.612 143 E N 0.562 120.848 120.200 0.143 0.000 2.390 143 E HA 0.641 4.991 4.350 0.000 0.000 0.277 143 E C -1.922 174.776 176.600 0.163 0.000 0.939 143 E CA -0.823 55.658 56.400 0.134 0.000 0.769 143 E CB 2.895 32.640 29.700 0.074 0.000 1.251 143 E HN 0.230 nan 8.360 nan 0.000 0.450 144 L N 1.933 123.193 121.223 0.062 0.000 2.287 144 L HA 0.498 4.839 4.340 0.000 0.000 0.287 144 L C -0.088 176.716 176.870 -0.109 0.000 1.022 144 L CA 0.050 54.816 54.840 -0.123 0.000 0.814 144 L CB 1.037 42.960 42.059 -0.226 0.000 1.217 144 L HN 0.608 nan 8.230 nan 0.000 0.420 145 T N 2.091 116.569 114.554 -0.127 0.000 2.876 145 T HA 0.730 5.080 4.350 0.000 0.000 0.277 145 T C -0.393 174.243 174.700 -0.106 0.000 0.997 145 T CA -0.732 61.320 62.100 -0.081 0.000 0.966 145 T CB 1.240 70.085 68.868 -0.038 0.000 1.312 145 T HN 0.744 nan 8.240 nan 0.000 0.598 146 Q N -1.158 118.601 119.800 -0.068 0.000 2.496 146 Q HA 0.799 5.139 4.340 0.000 0.000 0.286 146 Q C -1.002 174.972 176.000 -0.042 0.000 1.103 146 Q CA -1.008 54.757 55.803 -0.064 0.000 0.813 146 Q CB 2.260 30.967 28.738 -0.052 0.000 1.444 146 Q HN 0.726 nan 8.270 nan 0.000 0.443 147 T N -0.652 113.880 114.554 -0.037 0.000 2.718 147 T HA 0.490 4.840 4.350 0.000 0.000 0.306 147 T C -1.768 172.921 174.700 -0.018 0.000 1.485 147 T CA -0.503 61.583 62.100 -0.022 0.000 0.997 147 T CB 1.887 70.745 68.868 -0.017 0.000 1.504 147 T HN 0.473 nan 8.240 nan 0.000 0.497 148 V N 2.701 122.608 119.914 -0.010 0.000 2.555 148 V HA 0.834 4.954 4.120 0.000 0.000 0.302 148 V C -0.877 175.216 176.094 -0.002 0.000 1.038 148 V CA -0.740 61.556 62.300 -0.007 0.000 0.887 148 V CB 1.406 33.227 31.823 -0.004 0.000 0.991 148 V HN 0.758 nan 8.190 nan 0.000 0.434 149 L N 3.913 125.136 121.223 -0.000 0.000 2.482 149 L HA 0.648 4.988 4.340 0.000 0.000 0.269 149 L C -0.038 176.837 176.870 0.008 0.000 0.967 149 L CA 0.179 55.022 54.840 0.005 0.000 0.851 149 L CB 1.445 43.507 42.059 0.005 0.000 1.242 149 L HN 0.699 nan 8.230 nan 0.000 0.404 150 E N 3.981 124.187 120.200 0.011 0.000 2.320 150 E HA -0.232 4.118 4.350 0.000 0.000 0.234 150 E C 0.999 177.605 176.600 0.009 0.000 1.183 150 E CA 1.120 57.529 56.400 0.013 0.000 0.713 150 E CB -1.612 28.100 29.700 0.021 0.000 1.226 150 E HN 1.262 nan 8.360 nan 0.000 0.382 151 G N -0.152 108.652 108.800 0.006 0.000 2.166 151 G HA2 -0.362 3.598 3.960 0.000 0.000 0.260 151 G HA3 -0.362 3.598 3.960 0.000 0.000 0.260 151 G C 0.066 174.966 174.900 0.001 0.000 0.986 151 G CA 1.027 46.129 45.100 0.003 0.000 0.683 151 G HN 0.378 nan 8.290 nan 0.000 0.527 152 E N 0.166 120.366 120.200 0.001 0.000 2.222 152 E HA 0.651 5.001 4.350 0.000 0.000 0.267 152 E C -0.133 176.463 176.600 -0.006 0.000 0.884 152 E CA -0.296 56.103 56.400 -0.002 0.000 0.764 152 E CB 1.440 31.141 29.700 0.002 0.000 1.169 152 E HN 0.173 nan 8.360 nan 0.000 0.413 153 S N 3.661 119.355 115.700 -0.010 0.000 2.499 153 S HA 0.535 5.005 4.470 0.000 0.000 0.275 153 S C -0.572 174.014 174.600 -0.022 0.000 1.257 153 S CA -0.389 57.801 58.200 -0.017 0.000 1.050 153 S CB -0.085 63.104 63.200 -0.019 0.000 0.937 153 S HN 0.417 nan 8.310 nan 0.000 0.490 154 I N 3.511 124.064 120.570 -0.029 0.000 2.582 154 I HA 0.327 4.498 4.170 0.000 0.000 0.292 154 I C 0.037 176.116 176.117 -0.063 0.000 1.066 154 I CA -0.039 61.239 61.300 -0.037 0.000 1.053 154 I CB 2.226 40.211 38.000 -0.025 0.000 1.241 154 I HN 0.532 nan 8.210 nan 0.000 0.421 155 S N 4.251 119.899 115.700 -0.088 0.000 2.564 155 S HA 0.487 4.957 4.470 0.000 0.000 0.278 155 S C -0.404 174.082 174.600 -0.190 0.000 1.333 155 S CA -0.493 57.614 58.200 -0.155 0.000 1.048 155 S CB 0.182 63.271 63.200 -0.185 0.000 0.900 155 S HN 0.764 nan 8.310 nan 0.000 0.505 156 C N 1.535 120.680 119.300 -0.259 0.000 3.082 156 C HA 0.745 5.205 4.460 0.000 0.000 0.324 156 C C -1.034 173.770 174.990 -0.311 0.000 1.210 156 C CA -1.448 57.437 59.018 -0.220 0.000 1.366 156 C CB -0.462 27.234 27.740 -0.074 0.000 1.756 156 C HN 0.678 nan 8.230 nan 0.000 0.485 157 F N 1.467 121.422 119.950 0.009 0.000 2.408 157 F HA 0.539 5.066 4.527 0.000 0.000 0.344 157 F C 0.646 176.454 175.800 0.012 0.000 1.112 157 F CA -0.012 57.995 58.000 0.011 0.000 1.096 157 F CB 1.254 40.262 39.000 0.013 0.000 1.129 157 F HN 0.730 nan 8.300 nan 0.000 0.486 158 Q N 2.655 122.569 119.800 0.190 0.000 2.293 158 Q HA 0.442 4.782 4.340 0.000 0.000 0.263 158 Q C -1.291 174.778 176.000 0.115 0.000 1.002 158 Q CA -0.019 55.854 55.803 0.117 0.000 0.910 158 Q CB 0.931 29.716 28.738 0.078 0.000 1.185 158 Q HN 0.515 nan 8.270 nan 0.000 0.401 159 V N 4.224 124.191 119.914 0.088 0.000 2.454 159 V HA 0.489 4.610 4.120 0.000 0.000 0.267 159 V C 0.286 176.407 176.094 0.045 0.000 0.993 159 V CA -0.278 62.059 62.300 0.062 0.000 0.836 159 V CB 0.960 32.819 31.823 0.060 0.000 1.055 159 V HN 0.943 nan 8.190 nan 0.000 0.452 160 G N 2.704 111.525 108.800 0.036 0.000 2.353 160 G HA2 0.169 4.129 3.960 0.000 0.000 0.294 160 G HA3 0.169 4.129 3.960 0.000 0.000 0.294 160 G C 1.103 176.019 174.900 0.028 0.000 1.077 160 G CA 0.510 45.627 45.100 0.027 0.000 1.098 160 G HN 2.238 nan 8.290 nan 0.000 0.511 161 G N -1.301 107.517 108.800 0.029 0.000 2.184 161 G HA2 -0.231 3.729 3.960 0.000 0.000 0.264 161 G HA3 -0.231 3.729 3.960 0.000 0.000 0.264 161 G C 0.115 175.033 174.900 0.029 0.000 0.975 161 G CA 1.146 46.261 45.100 0.026 0.000 0.642 161 G HN 1.143 nan 8.290 nan 0.000 0.536 162 E N 0.003 120.225 120.200 0.036 0.000 2.222 162 E HA 0.437 4.788 4.350 0.000 0.000 0.267 162 E C -0.287 176.342 176.600 0.049 0.000 0.884 162 E CA -0.858 55.566 56.400 0.040 0.000 0.764 162 E CB 1.314 31.040 29.700 0.043 0.000 1.169 162 E HN 0.240 nan 8.360 nan 0.000 0.413 163 K N 2.852 123.278 120.400 0.043 0.000 2.276 163 K HA 0.315 4.636 4.320 0.000 0.000 0.285 163 K C -0.255 176.379 176.600 0.057 0.000 1.062 163 K CA -0.242 56.073 56.287 0.046 0.000 0.918 163 K CB 1.011 33.526 32.500 0.024 0.000 1.055 163 K HN 0.187 nan 8.250 nan 0.000 0.477 164 R N 3.407 123.960 120.500 0.089 0.000 2.215 164 R HA 0.218 4.558 4.340 0.000 0.000 0.337 164 R C -0.649 175.707 176.300 0.094 0.000 1.010 164 R CA -0.917 55.245 56.100 0.104 0.000 0.871 164 R CB 0.411 30.800 30.300 0.148 0.000 1.134 164 R HN 0.230 nan 8.270 nan 0.000 0.477 165 L N 2.349 123.602 121.223 0.050 0.000 2.371 165 L HA 0.139 4.479 4.340 0.000 0.000 0.272 165 L C 0.528 177.418 176.870 0.033 0.000 1.124 165 L CA -0.205 54.646 54.840 0.019 0.000 0.816 165 L CB 0.866 42.928 42.059 0.006 0.000 1.129 165 L HN 0.651 nan 8.230 nan 0.000 0.448 166 C N 4.476 123.782 119.300 0.010 0.000 2.667 166 C HA 0.100 4.561 4.460 0.000 0.000 0.392 166 C C 1.894 176.893 174.990 0.016 0.000 1.332 166 C CA -0.613 58.422 59.018 0.028 0.000 1.594 166 C CB -1.456 26.283 27.740 -0.003 0.000 2.345 166 C HN 0.822 nan 8.230 nan 0.000 0.594 167 L N 8.633 129.867 121.223 0.018 0.000 2.012 167 L HA 0.076 4.416 4.340 0.000 0.000 0.210 167 L C -0.601 176.272 176.870 0.004 0.000 1.073 167 L CA 2.260 57.102 54.840 0.004 0.000 0.748 167 L CB -1.285 40.768 42.059 -0.010 0.000 0.891 167 L HN 0.479 nan 8.230 nan 0.000 0.431 168 P HA -0.241 nan 4.420 nan 0.000 0.216 168 P C 1.442 178.745 177.300 0.005 0.000 1.150 168 P CA 1.535 64.638 63.100 0.005 0.000 0.843 168 P CB -0.058 31.645 31.700 0.004 0.000 0.787 169 Q N -0.663 119.138 119.800 0.003 0.000 2.297 169 Q HA -0.067 4.273 4.340 0.000 0.000 0.204 169 Q C 1.713 177.715 176.000 0.002 0.000 0.962 169 Q CA 0.773 56.575 55.803 -0.002 0.000 0.879 169 Q CB -0.180 28.551 28.738 -0.013 0.000 0.947 169 Q HN 0.041 nan 8.270 nan 0.000 0.462 170 V N 0.242 120.160 119.914 0.006 0.000 2.346 170 V HA -0.194 3.926 4.120 0.000 0.000 0.244 170 V C 1.811 177.921 176.094 0.026 0.000 1.037 170 V CA 0.949 63.257 62.300 0.013 0.000 1.029 170 V CB -0.241 31.588 31.823 0.010 0.000 0.663 170 V HN 0.327 nan 8.190 nan 0.000 0.454 171 L N 0.880 122.118 121.223 0.025 0.000 2.456 171 L HA -0.049 4.292 4.340 0.000 0.000 0.224 171 L C 1.783 178.675 176.870 0.036 0.000 1.148 171 L CA 1.519 56.383 54.840 0.039 0.000 0.825 171 L CB -1.016 41.061 42.059 0.030 0.000 0.937 171 L HN 0.391 nan 8.230 nan 0.000 0.450 172 N N -2.533 116.180 118.700 0.022 0.000 2.516 172 N HA 0.058 4.798 4.740 0.000 0.000 0.197 172 N C 1.595 177.111 175.510 0.010 0.000 1.064 172 N CA 0.578 53.636 53.050 0.013 0.000 0.866 172 N CB 0.223 38.713 38.487 0.006 0.000 1.255 172 N HN 0.052 nan 8.380 nan 0.000 0.447 173 S N -0.314 115.393 115.700 0.011 0.000 2.548 173 S HA 0.207 4.677 4.470 0.000 0.000 0.215 173 S C 1.537 176.147 174.600 0.015 0.000 0.976 173 S CA 0.056 58.261 58.200 0.008 0.000 0.908 173 S CB 0.766 63.967 63.200 0.002 0.000 0.781 173 S HN 0.022 nan 8.310 nan 0.000 0.519 174 V N -0.093 119.838 119.914 0.029 0.000 3.415 174 V HA 0.284 4.404 4.120 0.000 0.000 0.204 174 V C 0.391 176.533 176.094 0.081 0.000 1.365 174 V CA 0.165 62.493 62.300 0.045 0.000 1.310 174 V CB 0.017 31.866 31.823 0.043 0.000 1.231 174 V HN 0.248 nan 8.190 nan 0.000 0.538 175 L N 1.477 122.766 121.223 0.110 0.000 3.036 175 L HA 0.332 4.672 4.340 0.000 0.000 0.237 175 L C 1.791 178.750 176.870 0.149 0.000 1.319 175 L CA -0.005 54.970 54.840 0.224 0.000 1.112 175 L CB -0.097 42.117 42.059 0.259 0.000 1.480 175 L HN 0.223 nan 8.230 nan 0.000 0.506 176 R N 0.884 121.409 120.500 0.042 0.000 2.105 176 R HA -0.152 4.188 4.340 0.000 0.000 0.239 176 R C 1.928 178.183 176.300 -0.075 0.000 1.135 176 R CA 1.445 57.540 56.100 -0.009 0.000 0.967 176 R CB 0.123 30.408 30.300 -0.026 0.000 0.861 176 R HN 0.303 nan 8.270 nan 0.000 0.442 177 E N -0.404 119.670 120.200 -0.210 0.000 2.338 177 E HA -0.092 4.258 4.350 0.000 0.000 0.197 177 E C -0.255 176.054 176.600 -0.485 0.000 1.007 177 E CA 0.591 56.747 56.400 -0.407 0.000 0.849 177 E CB -0.008 29.321 29.700 -0.617 0.000 0.774 177 E HN 0.208 nan 8.360 nan 0.000 0.506 178 F N 1.062 121.009 119.950 -0.004 0.000 2.422 178 F HA 0.167 4.694 4.527 0.000 0.000 0.333 178 F C 1.233 177.029 175.800 -0.006 0.000 1.095 178 F CA -1.034 56.963 58.000 -0.004 0.000 1.038 178 F CB 0.892 39.890 39.000 -0.004 0.000 1.156 178 F HN -0.305 nan 8.300 nan 0.000 0.483 179 T N 0.064 114.724 114.554 0.177 0.000 2.828 179 T HA 0.180 4.530 4.350 0.000 0.000 0.290 179 T C 0.977 175.726 174.700 0.083 0.000 1.019 179 T CA -0.701 61.455 62.100 0.093 0.000 1.031 179 T CB 0.919 69.825 68.868 0.063 0.000 1.001 179 T HN 0.563 nan 8.240 nan 0.000 0.531 180 L N 0.843 122.094 121.223 0.046 0.000 2.046 180 L HA -0.034 4.306 4.340 0.000 0.000 0.208 180 L C 2.916 179.796 176.870 0.016 0.000 1.077 180 L CA 1.946 56.801 54.840 0.026 0.000 0.747 180 L CB -1.291 40.775 42.059 0.011 0.000 0.896 180 L HN 0.987 nan 8.230 nan 0.000 0.432 181 Q N -1.072 118.739 119.800 0.018 0.000 2.096 181 Q HA -0.282 4.058 4.340 0.000 0.000 0.204 181 Q C 2.180 178.187 176.000 0.012 0.000 0.982 181 Q CA 2.145 57.955 55.803 0.011 0.000 0.850 181 Q CB -0.127 28.619 28.738 0.014 0.000 0.901 181 Q HN 0.667 nan 8.270 nan 0.000 0.422 182 Q N -0.230 119.589 119.800 0.031 0.000 2.050 182 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 182 Q C 2.097 178.082 176.000 -0.024 0.000 0.980 182 Q CA 1.437 57.254 55.803 0.023 0.000 0.840 182 Q CB -0.029 28.763 28.738 0.090 0.000 0.898 182 Q HN 0.386 nan 8.270 nan 0.000 0.424 183 I N 1.263 121.825 120.570 -0.013 0.000 2.226 183 I HA -0.284 3.886 4.170 0.000 0.000 0.245 183 I C 1.830 177.918 176.117 -0.049 0.000 1.100 183 I CA 1.100 62.371 61.300 -0.049 0.000 1.374 183 I CB -0.359 37.632 38.000 -0.016 0.000 1.057 183 I HN 0.180 nan 8.210 nan 0.000 0.413 184 N N -0.118 118.563 118.700 -0.032 0.000 2.166 184 N HA -0.137 4.603 4.740 0.000 0.000 0.186 184 N C 1.856 177.346 175.510 -0.033 0.000 1.019 184 N CA 1.819 54.847 53.050 -0.036 0.000 0.856 184 N CB -0.526 37.944 38.487 -0.029 0.000 0.993 184 N HN 0.371 nan 8.380 nan 0.000 0.426 185 T N 1.117 115.655 114.554 -0.027 0.000 2.701 185 T HA -0.047 4.303 4.350 0.000 0.000 0.263 185 T C 2.229 176.911 174.700 -0.030 0.000 1.040 185 T CA 1.002 63.089 62.100 -0.022 0.000 1.147 185 T CB -0.439 68.419 68.868 -0.016 0.000 0.865 185 T HN -0.046 nan 8.240 nan 0.000 0.426 186 V N 1.176 121.058 119.914 -0.055 0.000 2.282 186 V HA -0.249 3.871 4.120 0.000 0.000 0.249 186 V C 2.894 178.963 176.094 -0.042 0.000 1.057 186 V CA 1.507 63.767 62.300 -0.066 0.000 1.032 186 V CB -0.976 30.772 31.823 -0.125 0.000 0.645 186 V HN 0.620 nan 8.190 nan 0.000 0.447 187 C N 0.078 119.351 119.300 -0.045 0.000 2.401 187 C HA -0.211 4.249 4.460 0.000 0.000 0.276 187 C C 2.654 177.635 174.990 -0.014 0.000 1.233 187 C CA 1.555 60.552 59.018 -0.034 0.000 1.753 187 C CB -1.025 26.684 27.740 -0.051 0.000 2.029 187 C HN 0.746 nan 8.230 nan 0.000 0.478 188 D N 0.378 120.772 120.400 -0.011 0.000 2.084 188 D HA -0.130 4.510 4.640 0.000 0.000 0.196 188 D C 2.056 178.387 176.300 0.053 0.000 0.985 188 D CA 1.444 55.452 54.000 0.013 0.000 0.826 188 D CB -0.286 40.520 40.800 0.010 0.000 0.978 188 D HN 0.540 nan 8.370 nan 0.000 0.456 189 E N -0.431 119.789 120.200 0.033 0.000 2.130 189 E HA -0.158 4.192 4.350 0.000 0.000 0.196 189 E C 2.002 178.640 176.600 0.063 0.000 0.998 189 E CA 0.715 57.139 56.400 0.040 0.000 0.806 189 E CB -0.118 29.589 29.700 0.010 0.000 0.738 189 E HN 0.393 nan 8.360 nan 0.000 0.459 190 L N -0.476 120.781 121.223 0.057 0.000 2.591 190 L HA 0.043 4.383 4.340 0.000 0.000 0.228 190 L C 0.198 177.168 176.870 0.168 0.000 1.133 190 L CA -0.110 54.776 54.840 0.076 0.000 0.880 190 L CB -0.078 42.001 42.059 0.034 0.000 1.033 190 L HN 0.236 nan 8.230 nan 0.000 0.450 191 Y N 0.600 120.907 120.300 0.011 0.000 3.389 191 Y HA -0.269 4.281 4.550 0.000 0.000 0.213 191 Y C 0.116 176.042 175.900 0.044 0.000 1.272 191 Y CA -0.290 57.826 58.100 0.027 0.000 1.444 191 Y CB -1.335 37.137 38.460 0.020 0.000 1.445 191 Y HN 0.113 nan 8.280 nan 0.000 0.583 192 I N 1.776 122.341 120.570 -0.009 0.000 2.342 192 I HA 0.102 4.272 4.170 0.000 0.000 0.291 192 I C -0.061 176.030 176.117 -0.044 0.000 1.010 192 I CA -0.589 60.701 61.300 -0.017 0.000 1.308 192 I CB 0.796 38.792 38.000 -0.007 0.000 1.400 192 I HN 0.251 nan 8.210 nan 0.000 0.488 193 Y N 6.694 126.905 120.300 -0.148 0.000 2.342 193 Y HA 0.376 4.926 4.550 0.000 0.000 0.338 193 Y C -0.345 175.512 175.900 -0.073 0.000 0.965 193 Y CA -0.615 57.404 58.100 -0.135 0.000 1.159 193 Y CB 0.875 39.241 38.460 -0.157 0.000 1.157 193 Y HN 0.529 nan 8.280 nan 0.000 0.486 194 C N 6.161 125.145 119.300 -0.527 0.000 2.325 194 C HA 0.453 4.913 4.460 0.000 0.000 0.347 194 C C 0.502 175.095 174.990 -0.661 0.000 1.263 194 C CA -0.524 58.247 59.018 -0.412 0.000 1.806 194 C CB -1.086 26.503 27.740 -0.253 0.000 2.405 194 C HN 0.957 nan 8.230 nan 0.000 0.537 195 S N 3.850 119.352 115.700 -0.329 0.000 2.655 195 S HA 0.546 5.016 4.470 0.000 0.000 0.265 195 S C -0.367 174.162 174.600 -0.119 0.000 1.240 195 S CA -0.569 57.531 58.200 -0.167 0.000 0.986 195 S CB 0.751 63.996 63.200 0.075 0.000 0.985 195 S HN 0.795 nan 8.310 nan 0.000 0.562 196 R N -0.751 119.716 120.500 -0.055 0.000 2.494 196 R HA 0.488 4.829 4.340 0.000 0.000 0.305 196 R C -0.970 175.309 176.300 -0.035 0.000 0.959 196 R CA -0.620 55.453 56.100 -0.045 0.000 0.864 196 R CB 0.872 31.149 30.300 -0.039 0.000 1.159 196 R HN 0.830 nan 8.270 nan 0.000 0.446 197 C N 3.127 122.406 119.300 -0.035 0.000 2.597 197 C HA 0.039 4.499 4.460 0.000 0.000 0.412 197 C C 1.316 176.255 174.990 -0.086 0.000 1.348 197 C CA 0.087 59.060 59.018 -0.075 0.000 1.769 197 C CB -0.264 27.453 27.740 -0.038 0.000 2.641 197 C HN 0.876 nan 8.230 nan 0.000 0.612 198 T N 0.890 115.360 114.554 -0.141 0.000 2.726 198 T HA 0.095 4.446 4.350 0.000 0.000 0.294 198 T C 1.272 175.923 174.700 -0.081 0.000 1.013 198 T CA 0.222 62.259 62.100 -0.106 0.000 0.996 198 T CB 0.668 69.460 68.868 -0.128 0.000 1.016 198 T HN 0.711 nan 8.240 nan 0.000 0.529 199 S N -0.242 115.427 115.700 -0.051 0.000 2.356 199 S HA -0.157 4.313 4.470 0.000 0.000 0.223 199 S C 1.734 176.333 174.600 -0.001 0.000 1.032 199 S CA 1.538 59.726 58.200 -0.020 0.000 1.005 199 S CB -0.958 62.229 63.200 -0.022 0.000 0.867 199 S HN 0.742 nan 8.310 nan 0.000 0.449 200 D N 0.608 120.989 120.400 -0.032 0.000 2.104 200 D HA -0.117 4.523 4.640 0.000 0.000 0.194 200 D C 2.209 178.509 176.300 0.000 0.000 0.994 200 D CA 1.240 55.238 54.000 -0.004 0.000 0.830 200 D CB -0.246 40.530 40.800 -0.039 0.000 0.959 200 D HN 0.587 nan 8.370 nan 0.000 0.452 201 Q N -0.040 119.659 119.800 -0.169 0.000 2.084 201 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 201 Q C 2.273 178.277 176.000 0.005 0.000 0.978 201 Q CA 0.654 56.250 55.803 -0.345 0.000 0.844 201 Q CB -0.102 28.114 28.738 -0.871 0.000 0.898 201 Q HN 0.158 nan 8.270 nan 0.000 0.426 202 L N -0.021 121.209 121.223 0.011 0.000 2.083 202 L HA -0.203 4.137 4.340 0.000 0.000 0.209 202 L C 2.220 179.157 176.870 0.110 0.000 1.083 202 L CA 2.043 56.925 54.840 0.070 0.000 0.752 202 L CB -0.491 41.593 42.059 0.042 0.000 0.899 202 L HN 0.254 nan 8.230 nan 0.000 0.433 203 H N -1.058 118.034 119.070 0.037 0.000 2.326 203 H HA -0.106 4.450 4.556 0.000 0.000 0.301 203 H C 2.148 177.521 175.328 0.075 0.000 1.081 203 H CA 2.087 58.164 56.048 0.049 0.000 1.334 203 H CB 0.023 29.803 29.762 0.031 0.000 1.385 203 H HN 0.222 nan 8.280 nan 0.000 0.504 204 I N 0.618 121.241 120.570 0.088 0.000 2.208 204 I HA -0.262 3.908 4.170 0.000 0.000 0.245 204 I C 2.420 178.560 176.117 0.040 0.000 1.097 204 I CA 1.202 62.544 61.300 0.069 0.000 1.363 204 I CB -1.034 37.106 38.000 0.234 0.000 1.051 204 I HN 0.391 nan 8.210 nan 0.000 0.413 205 L N 0.169 121.461 121.223 0.114 0.000 2.046 205 L HA -0.227 4.113 4.340 0.000 0.000 0.208 205 L C 2.571 179.448 176.870 0.011 0.000 1.077 205 L CA 1.399 56.283 54.840 0.074 0.000 0.747 205 L CB -0.543 41.592 42.059 0.126 0.000 0.896 205 L HN 0.214 nan 8.230 nan 0.000 0.432 206 K N -0.380 120.011 120.400 -0.015 0.000 2.026 206 K HA -0.130 4.190 4.320 0.000 0.000 0.208 206 K C 2.045 178.607 176.600 -0.063 0.000 1.048 206 K CA 1.195 57.468 56.287 -0.024 0.000 0.929 206 K CB -0.235 32.258 32.500 -0.012 0.000 0.713 206 K HN 0.074 nan 8.250 nan 0.000 0.439 207 V N 1.876 121.692 119.914 -0.163 0.000 2.343 207 V HA -0.226 3.894 4.120 0.000 0.000 0.247 207 V C 2.080 178.136 176.094 -0.063 0.000 1.051 207 V CA 1.612 63.824 62.300 -0.145 0.000 1.036 207 V CB -0.407 31.284 31.823 -0.220 0.000 0.654 207 V HN 0.293 nan 8.190 nan 0.000 0.451 208 L N 0.257 121.452 121.223 -0.047 0.000 2.551 208 L HA 0.165 4.505 4.340 0.000 0.000 0.228 208 L C 1.815 178.675 176.870 -0.017 0.000 1.153 208 L CA 0.924 55.748 54.840 -0.026 0.000 0.851 208 L CB -0.662 41.382 42.059 -0.024 0.000 0.959 208 L HN 0.592 nan 8.230 nan 0.000 0.451 209 G N -0.375 108.419 108.800 -0.010 0.000 2.143 209 G HA2 -0.277 3.683 3.960 0.000 0.000 0.249 209 G HA3 -0.277 3.683 3.960 0.000 0.000 0.249 209 G C 0.828 175.731 174.900 0.006 0.000 0.981 209 G CA 0.285 45.388 45.100 0.005 0.000 0.665 209 G HN 0.191 nan 8.290 nan 0.000 0.528 210 I N -0.213 120.357 120.570 -0.000 0.000 2.252 210 I HA 0.129 4.299 4.170 0.000 0.000 0.245 210 I C 1.720 177.842 176.117 0.008 0.000 1.102 210 I CA 1.267 62.565 61.300 -0.003 0.000 1.385 210 I CB -0.822 37.170 38.000 -0.013 0.000 1.064 210 I HN 0.241 nan 8.210 nan 0.000 0.414 211 L N 1.722 122.955 121.223 0.018 0.000 2.334 211 L HA 0.386 4.726 4.340 0.000 0.000 0.273 211 L C -2.219 174.670 176.870 0.032 0.000 1.013 211 L CA -1.826 53.025 54.840 0.019 0.000 0.816 211 L CB 1.637 43.709 42.059 0.021 0.000 1.278 211 L HN -0.096 nan 8.230 nan 0.000 0.431 212 P HA 0.001 nan 4.420 nan 0.000 0.272 212 P C 0.538 177.870 177.300 0.053 0.000 1.230 212 P CA -0.326 62.811 63.100 0.063 0.000 0.788 212 P CB 0.423 32.129 31.700 0.009 0.000 0.949 213 F N 1.113 121.062 119.950 -0.002 0.000 2.250 213 F HA -0.138 4.389 4.527 0.000 0.000 0.301 213 F C 1.314 177.119 175.800 0.008 0.000 1.077 213 F CA 1.283 59.284 58.000 0.002 0.000 1.348 213 F CB -1.681 37.321 39.000 0.003 0.000 1.040 213 F HN 0.066 nan 8.300 nan 0.000 0.509 214 N N 1.278 119.408 118.700 -0.950 0.000 2.459 214 N HA 0.073 4.814 4.740 0.000 0.000 0.181 214 N C 0.649 175.980 175.510 -0.298 0.000 1.046 214 N CA 0.854 53.468 53.050 -0.727 0.000 0.904 214 N CB -0.488 37.590 38.487 -0.681 0.000 0.964 214 N HN 0.409 nan 8.380 nan 0.000 0.444 215 A N 2.254 124.963 122.820 -0.185 0.000 2.550 215 A HA 0.026 4.347 4.320 0.000 0.000 0.263 215 A C -0.922 176.621 177.584 -0.068 0.000 1.065 215 A CA -0.617 51.365 52.037 -0.091 0.000 0.786 215 A CB 0.170 19.145 19.000 -0.042 0.000 0.985 215 A HN 0.154 nan 8.150 nan 0.000 0.518 216 P HA 0.019 nan 4.420 nan 0.000 0.224 216 P C 0.557 177.842 177.300 -0.025 0.000 1.157 216 P CA 1.055 64.129 63.100 -0.044 0.000 0.799 216 P CB 0.442 32.115 31.700 -0.045 0.000 0.809 217 S N -2.437 113.249 115.700 -0.022 0.000 2.724 217 S HA 0.571 5.041 4.470 0.000 0.000 0.278 217 S C -2.191 172.405 174.600 -0.007 0.000 1.190 217 S CA -0.457 57.735 58.200 -0.014 0.000 0.860 217 S CB 1.105 64.293 63.200 -0.020 0.000 1.206 217 S HN 0.131 nan 8.310 nan 0.000 0.507 218 C N 1.746 121.044 119.300 -0.002 0.000 2.817 218 C HA 0.719 5.179 4.460 0.000 0.000 0.385 218 C C 0.433 175.425 174.990 0.003 0.000 1.050 218 C CA 0.206 59.230 59.018 0.010 0.000 1.245 218 C CB -0.141 27.625 27.740 0.044 0.000 1.706 218 C HN 1.128 nan 8.230 nan 0.000 0.488 219 G N 4.666 113.459 108.800 -0.013 0.000 2.527 219 G HA2 0.551 4.511 3.960 0.000 0.000 0.248 219 G HA3 0.551 4.511 3.960 0.000 0.000 0.248 219 G C -0.931 173.966 174.900 -0.005 0.000 1.231 219 G CA -0.191 44.889 45.100 -0.034 0.000 0.838 219 G HN 0.868 nan 8.290 nan 0.000 0.570 220 L N 0.861 122.074 121.223 -0.017 0.000 2.370 220 L HA 0.646 4.986 4.340 0.000 0.000 0.266 220 L C -0.507 176.358 176.870 -0.007 0.000 1.002 220 L CA -0.860 53.994 54.840 0.023 0.000 0.818 220 L CB 2.385 44.484 42.059 0.067 0.000 1.325 220 L HN 0.452 nan 8.230 nan 0.000 0.418 221 I N 1.052 121.630 120.570 0.014 0.000 2.619 221 I HA 0.330 4.500 4.170 0.000 0.000 0.292 221 I C 0.109 176.243 176.117 0.028 0.000 1.100 221 I CA -0.218 61.086 61.300 0.006 0.000 1.043 221 I CB 2.468 40.462 38.000 -0.009 0.000 1.239 221 I HN 0.741 nan 8.210 nan 0.000 0.420 222 T N 3.819 118.394 114.554 0.035 0.000 2.900 222 T HA 0.080 4.430 4.350 0.000 0.000 0.307 222 T C 1.024 175.740 174.700 0.028 0.000 1.065 222 T CA -0.461 61.663 62.100 0.040 0.000 1.105 222 T CB 1.205 70.101 68.868 0.046 0.000 0.979 222 T HN 0.595 nan 8.240 nan 0.000 0.544 223 L N 2.449 123.688 121.223 0.026 0.000 2.042 223 L HA -0.025 4.315 4.340 0.000 0.000 0.210 223 L C 2.659 179.540 176.870 0.018 0.000 1.076 223 L CA 2.227 57.078 54.840 0.018 0.000 0.749 223 L CB -1.553 40.516 42.059 0.016 0.000 0.893 223 L HN 0.986 nan 8.230 nan 0.000 0.432 224 T N -0.730 113.837 114.554 0.022 0.000 2.788 224 T HA -0.150 4.201 4.350 0.000 0.000 0.268 224 T C 1.478 176.191 174.700 0.022 0.000 1.044 224 T CA 1.519 63.632 62.100 0.022 0.000 1.139 224 T CB -0.349 68.535 68.868 0.026 0.000 0.867 224 T HN 0.360 nan 8.240 nan 0.000 0.454 225 D N 1.152 121.567 120.400 0.025 0.000 2.123 225 D HA 0.095 4.736 4.640 0.000 0.000 0.200 225 D C 2.363 178.669 176.300 0.009 0.000 0.976 225 D CA 1.044 55.057 54.000 0.022 0.000 0.831 225 D CB -0.514 40.301 40.800 0.026 0.000 0.974 225 D HN 0.370 nan 8.370 nan 0.000 0.469 226 A N 0.723 123.548 122.820 0.008 0.000 1.908 226 A HA -0.263 4.057 4.320 0.000 0.000 0.218 226 A C 2.093 179.678 177.584 0.002 0.000 1.181 226 A CA 1.613 53.651 52.037 0.002 0.000 0.627 226 A CB -0.687 18.317 19.000 0.006 0.000 0.818 226 A HN 0.228 nan 8.150 nan 0.000 0.445 227 Q N -0.913 118.890 119.800 0.006 0.000 2.124 227 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 227 Q C 2.395 178.396 176.000 0.002 0.000 0.977 227 Q CA 1.453 57.259 55.803 0.006 0.000 0.850 227 Q CB -0.179 28.564 28.738 0.009 0.000 0.901 227 Q HN 0.603 nan 8.270 nan 0.000 0.429 228 R N 0.107 120.609 120.500 0.003 0.000 2.083 228 R HA -0.164 4.176 4.340 0.000 0.000 0.237 228 R C 2.290 178.581 176.300 -0.015 0.000 1.137 228 R CA 1.132 57.232 56.100 0.000 0.000 0.951 228 R CB -0.369 29.937 30.300 0.010 0.000 0.851 228 R HN 0.185 nan 8.270 nan 0.000 0.434 229 L N 0.459 121.668 121.223 -0.022 0.000 2.017 229 L HA -0.195 4.145 4.340 0.000 0.000 0.208 229 L C 2.182 179.016 176.870 -0.061 0.000 1.073 229 L CA 1.713 56.523 54.840 -0.050 0.000 0.745 229 L CB -0.497 41.532 42.059 -0.049 0.000 0.894 229 L HN 0.211 nan 8.230 nan 0.000 0.432 230 C N -0.229 119.054 119.300 -0.029 0.000 2.429 230 C HA -0.093 4.367 4.460 0.000 0.000 0.277 230 C C 2.516 177.502 174.990 -0.007 0.000 1.262 230 C CA 0.800 59.812 59.018 -0.010 0.000 1.733 230 C CB -1.440 26.307 27.740 0.011 0.000 2.010 230 C HN 0.611 nan 8.230 nan 0.000 0.483 231 N N 1.326 120.022 118.700 -0.008 0.000 2.166 231 N HA -0.067 4.673 4.740 0.000 0.000 0.186 231 N C 1.814 177.316 175.510 -0.014 0.000 1.019 231 N CA 1.683 54.731 53.050 -0.004 0.000 0.856 231 N CB -0.506 37.980 38.487 -0.001 0.000 0.993 231 N HN 0.558 nan 8.380 nan 0.000 0.426 232 A N 0.402 123.202 122.820 -0.033 0.000 1.897 232 A HA 0.021 4.341 4.320 0.000 0.000 0.215 232 A C 2.286 179.828 177.584 -0.070 0.000 1.181 232 A CA 0.856 52.865 52.037 -0.048 0.000 0.620 232 A CB -0.475 18.489 19.000 -0.060 0.000 0.821 232 A HN 0.203 nan 8.150 nan 0.000 0.443 233 L N -1.044 120.112 121.223 -0.110 0.000 2.168 233 L HA 0.043 4.383 4.340 0.000 0.000 0.203 233 L C 2.285 179.166 176.870 0.018 0.000 1.078 233 L CA 0.610 55.353 54.840 -0.161 0.000 0.780 233 L CB -0.271 41.515 42.059 -0.456 0.000 0.939 233 L HN 0.310 nan 8.230 nan 0.000 0.451 234 L N -0.971 120.279 121.223 0.044 0.000 2.307 234 L HA 0.040 4.380 4.340 0.000 0.000 0.211 234 L C 0.864 177.764 176.870 0.050 0.000 1.099 234 L CA 0.534 55.424 54.840 0.083 0.000 0.816 234 L CB 0.023 42.128 42.059 0.077 0.000 0.952 234 L HN 0.113 nan 8.230 nan 0.000 0.455 235 R N 0.470 120.986 120.500 0.027 0.000 2.653 235 R HA 0.267 4.607 4.340 0.000 0.000 0.269 235 R C -2.351 173.956 176.300 0.012 0.000 1.603 235 R CA -1.352 54.760 56.100 0.020 0.000 1.671 235 R CB 0.673 30.983 30.300 0.016 0.000 1.300 235 R HN 0.012 nan 8.270 nan 0.000 0.668 236 P HA -0.036 nan 4.420 nan 0.000 0.272 236 P C -0.207 177.097 177.300 0.007 0.000 1.254 236 P CA -0.221 62.883 63.100 0.007 0.000 0.795 236 P CB 0.511 32.218 31.700 0.011 0.000 1.022 237 R N 0.000 120.503 120.500 0.005 0.000 2.786 237 R HA 0.000 4.340 4.340 0.000 0.000 0.208 237 R CA 0.000 56.102 56.100 0.004 0.000 0.921 237 R CB 0.000 30.303 30.300 0.006 0.000 0.687 237 R HN 0.000 nan 8.270 nan 0.000 0.535