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_C DATA FIRST_RESID 141 DATA SEQUENCE STELTQTVLE GESISCFQVG GEKRLCLPQV LNSVLREFTL QQINTVCDEL DATA SEQUENCE YIYCSRCTSD QLHILKVLGI LPFNAPSCGL ITLTDAQRLC NALLRPR 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 141 S HA 0.000 nan 4.470 nan 0.000 0.327 141 S C 0.000 174.592 174.600 -0.013 0.000 1.055 141 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 141 S CB 0.000 63.235 63.200 0.058 0.000 0.593 142 T N -2.526 112.080 114.554 0.087 0.000 3.608 142 T HA 0.334 4.686 4.350 0.004 0.000 0.293 142 T C 0.171 175.006 174.700 0.226 0.000 0.933 142 T CA 0.362 62.533 62.100 0.117 0.000 1.081 142 T CB -0.536 68.373 68.868 0.069 0.000 1.166 142 T HN 0.828 nan 8.240 nan 0.000 0.500 143 E N 1.357 121.663 120.200 0.177 0.000 2.344 143 E HA 0.410 4.762 4.350 0.004 0.000 0.270 143 E C -1.174 175.500 176.600 0.124 0.000 1.021 143 E CA -0.510 55.968 56.400 0.129 0.000 0.887 143 E CB 0.626 30.370 29.700 0.074 0.000 0.997 143 E HN 0.351 nan 8.360 nan 0.000 0.429 144 L N 4.678 125.902 121.223 0.000 0.000 2.272 144 L HA 0.324 4.666 4.340 0.004 0.000 0.289 144 L C -0.103 176.667 176.870 -0.167 0.000 1.032 144 L CA 0.207 54.907 54.840 -0.234 0.000 0.810 144 L CB 1.550 43.442 42.059 -0.278 0.000 1.205 144 L HN 0.550 nan 8.230 nan 0.000 0.422 145 T N 3.401 117.841 114.554 -0.191 0.000 2.870 145 T HA 0.587 4.939 4.350 0.004 0.000 0.277 145 T C -0.931 173.691 174.700 -0.131 0.000 1.000 145 T CA -0.434 61.597 62.100 -0.115 0.000 0.982 145 T CB 1.092 69.921 68.868 -0.064 0.000 1.249 145 T HN 0.710 nan 8.240 nan 0.000 0.589 146 Q N 0.510 120.260 119.800 -0.083 0.000 2.372 146 Q HA 0.583 4.925 4.340 0.004 0.000 0.273 146 Q C -1.381 174.591 176.000 -0.047 0.000 1.078 146 Q CA -0.846 54.913 55.803 -0.073 0.000 0.806 146 Q CB 2.437 31.138 28.738 -0.061 0.000 1.332 146 Q HN 0.632 nan 8.270 nan 0.000 0.435 147 T N 0.327 114.857 114.554 -0.041 0.000 2.903 147 T HA 0.519 4.872 4.350 0.004 0.000 0.299 147 T C -0.988 173.701 174.700 -0.019 0.000 1.093 147 T CA -0.445 61.641 62.100 -0.024 0.000 1.002 147 T CB 1.468 70.325 68.868 -0.018 0.000 1.127 147 T HN 0.298 nan 8.240 nan 0.000 0.488 148 V N 4.349 124.255 119.914 -0.012 0.000 2.649 148 V HA 0.678 4.801 4.120 0.004 0.000 0.292 148 V C -0.275 175.817 176.094 -0.004 0.000 1.055 148 V CA -0.494 61.802 62.300 -0.008 0.000 1.023 148 V CB 1.239 33.059 31.823 -0.005 0.000 0.992 148 V HN 0.760 nan 8.190 nan 0.000 0.480 149 L N 3.461 124.684 121.223 -0.001 0.000 2.562 149 L HA 0.528 4.871 4.340 0.004 0.000 0.266 149 L C -0.045 176.830 176.870 0.010 0.000 0.949 149 L CA 0.019 54.862 54.840 0.004 0.000 0.879 149 L CB 1.685 43.747 42.059 0.005 0.000 1.278 149 L HN 0.680 nan 8.230 nan 0.000 0.404 150 E N 3.898 124.105 120.200 0.013 0.000 2.328 150 E HA -0.257 4.095 4.350 0.004 0.000 0.233 150 E C 1.032 177.640 176.600 0.013 0.000 1.219 150 E CA 1.272 57.684 56.400 0.018 0.000 0.717 150 E CB -1.552 28.167 29.700 0.031 0.000 1.210 150 E HN 1.280 nan 8.360 nan 0.000 0.381 151 G N -0.302 108.503 108.800 0.008 0.000 2.168 151 G HA2 -0.348 3.614 3.960 0.004 0.000 0.263 151 G HA3 -0.348 3.614 3.960 0.004 0.000 0.263 151 G C 0.014 174.915 174.900 0.002 0.000 0.977 151 G CA 0.827 45.930 45.100 0.004 0.000 0.659 151 G HN 0.391 nan 8.290 nan 0.000 0.533 152 E N 0.028 120.229 120.200 0.002 0.000 2.199 152 E HA 0.517 4.870 4.350 0.004 0.000 0.269 152 E C -0.561 176.035 176.600 -0.006 0.000 0.899 152 E CA -0.497 55.902 56.400 -0.002 0.000 0.772 152 E CB 1.806 31.507 29.700 0.002 0.000 1.155 152 E HN 0.103 nan 8.360 nan 0.000 0.408 153 S N 3.936 119.629 115.700 -0.012 0.000 2.409 153 S HA 0.221 4.694 4.470 0.004 0.000 0.308 153 S C -0.133 174.452 174.600 -0.026 0.000 1.080 153 S CA -0.731 57.458 58.200 -0.019 0.000 1.081 153 S CB -0.257 62.931 63.200 -0.020 0.000 1.009 153 S HN 0.304 nan 8.310 nan 0.000 0.502 154 I N 4.016 124.570 120.570 -0.028 0.000 2.396 154 I HA 0.297 4.469 4.170 0.004 0.000 0.292 154 I C 0.909 176.989 176.117 -0.062 0.000 0.999 154 I CA -0.440 60.838 61.300 -0.036 0.000 1.310 154 I CB 1.164 39.150 38.000 -0.023 0.000 1.404 154 I HN 0.458 nan 8.210 nan 0.000 0.496 155 S N 5.073 120.722 115.700 -0.085 0.000 2.564 155 S HA 0.436 4.908 4.470 0.004 0.000 0.278 155 S C -0.018 174.469 174.600 -0.188 0.000 1.333 155 S CA -0.464 57.645 58.200 -0.151 0.000 1.048 155 S CB 0.530 63.627 63.200 -0.171 0.000 0.900 155 S HN 0.833 nan 8.310 nan 0.000 0.505 156 C N 1.587 120.721 119.300 -0.277 0.000 3.239 156 C HA 0.774 5.237 4.460 0.004 0.000 0.317 156 C C -1.305 173.449 174.990 -0.393 0.000 1.310 156 C CA -1.434 57.435 59.018 -0.249 0.000 1.371 156 C CB -0.186 27.505 27.740 -0.082 0.000 1.714 156 C HN 0.651 nan 8.230 nan 0.000 0.473 157 F N 1.142 121.092 119.950 0.000 0.000 2.420 157 F HA 0.565 5.093 4.527 0.002 0.000 0.342 157 F C 0.507 176.309 175.800 0.003 0.000 1.113 157 F CA -0.076 57.925 58.000 0.002 0.000 1.059 157 F CB 1.504 40.505 39.000 0.002 0.000 1.128 157 F HN 0.718 nan 8.300 nan 0.000 0.475 158 Q N 3.047 122.947 119.800 0.167 0.000 2.389 158 Q HA 0.347 4.690 4.340 0.004 0.000 0.244 158 Q C -1.252 174.809 176.000 0.101 0.000 1.056 158 Q CA -0.108 55.755 55.803 0.100 0.000 0.908 158 Q CB 0.654 29.428 28.738 0.061 0.000 1.273 158 Q HN 0.508 nan 8.270 nan 0.000 0.471 159 V N 4.155 124.121 119.914 0.086 0.000 2.240 159 V HA 0.423 4.545 4.120 0.004 0.000 0.265 159 V C 1.020 177.137 176.094 0.037 0.000 1.073 159 V CA -0.130 62.204 62.300 0.057 0.000 0.857 159 V CB 0.305 32.157 31.823 0.047 0.000 1.114 159 V HN 0.952 nan 8.190 nan 0.000 0.469 160 G N 3.079 111.898 108.800 0.031 0.000 2.305 160 G HA2 0.042 4.004 3.960 0.004 0.000 0.287 160 G HA3 0.042 4.004 3.960 0.004 0.000 0.287 160 G C 1.065 175.977 174.900 0.020 0.000 1.036 160 G CA 0.635 45.748 45.100 0.022 0.000 0.887 160 G HN 1.980 nan 8.290 nan 0.000 0.505 161 G N -1.680 107.135 108.800 0.024 0.000 2.238 161 G HA2 -0.179 3.784 3.960 0.004 0.000 0.217 161 G HA3 -0.179 3.784 3.960 0.004 0.000 0.217 161 G C 0.073 174.987 174.900 0.023 0.000 0.996 161 G CA 0.614 45.726 45.100 0.020 0.000 0.632 161 G HN 0.932 nan 8.290 nan 0.000 0.503 162 E N 0.756 120.974 120.200 0.029 0.000 2.179 162 E HA 0.518 4.870 4.350 0.004 0.000 0.275 162 E C -0.338 176.288 176.600 0.044 0.000 0.945 162 E CA -0.604 55.816 56.400 0.033 0.000 0.792 162 E CB 1.042 30.763 29.700 0.034 0.000 1.125 162 E HN 0.193 nan 8.360 nan 0.000 0.397 163 K N 2.963 123.388 120.400 0.040 0.000 2.211 163 K HA 0.353 4.675 4.320 0.004 0.000 0.275 163 K C -0.436 176.198 176.600 0.057 0.000 1.024 163 K CA -0.375 55.940 56.287 0.046 0.000 0.887 163 K CB 1.252 33.766 32.500 0.024 0.000 1.084 163 K HN 0.215 nan 8.250 nan 0.000 0.463 164 R N 3.313 123.868 120.500 0.091 0.000 2.275 164 R HA 0.262 4.605 4.340 0.004 0.000 0.326 164 R C -0.845 175.521 176.300 0.111 0.000 0.973 164 R CA -0.934 55.230 56.100 0.107 0.000 0.854 164 R CB 0.605 30.986 30.300 0.135 0.000 1.156 164 R HN 0.202 nan 8.270 nan 0.000 0.487 165 L N 2.131 123.393 121.223 0.065 0.000 2.395 165 L HA 0.188 4.530 4.340 0.004 0.000 0.269 165 L C 0.448 177.348 176.870 0.051 0.000 1.133 165 L CA -0.366 54.495 54.840 0.033 0.000 0.812 165 L CB 0.917 42.985 42.059 0.016 0.000 1.125 165 L HN 0.669 nan 8.230 nan 0.000 0.452 166 C N 4.001 123.315 119.300 0.024 0.000 2.662 166 C HA 0.073 4.535 4.460 0.004 0.000 0.402 166 C C 1.902 176.908 174.990 0.028 0.000 1.397 166 C CA -0.554 58.486 59.018 0.036 0.000 1.575 166 C CB -1.368 26.370 27.740 -0.002 0.000 2.406 166 C HN 0.799 nan 8.230 nan 0.000 0.609 167 L N 8.641 129.887 121.223 0.038 0.000 2.046 167 L HA 0.111 4.453 4.340 0.004 0.000 0.208 167 L C -0.610 176.273 176.870 0.022 0.000 1.077 167 L CA 2.127 56.984 54.840 0.029 0.000 0.747 167 L CB -1.325 40.753 42.059 0.032 0.000 0.896 167 L HN 0.495 nan 8.230 nan 0.000 0.432 168 P HA -0.197 nan 4.420 nan 0.000 0.218 168 P C 1.468 178.775 177.300 0.012 0.000 1.148 168 P CA 1.462 64.571 63.100 0.015 0.000 0.822 168 P CB -0.070 31.637 31.700 0.012 0.000 0.784 169 Q N -0.832 118.972 119.800 0.008 0.000 2.084 169 Q HA -0.097 4.245 4.340 0.004 0.000 0.202 169 Q C 2.065 178.072 176.000 0.012 0.000 0.978 169 Q CA 1.292 57.098 55.803 0.005 0.000 0.844 169 Q CB -0.691 28.044 28.738 -0.005 0.000 0.898 169 Q HN 0.153 nan 8.270 nan 0.000 0.426 170 V N 1.144 121.067 119.914 0.015 0.000 2.307 170 V HA -0.240 3.883 4.120 0.004 0.000 0.245 170 V C 2.187 178.302 176.094 0.034 0.000 1.045 170 V CA 1.496 63.809 62.300 0.022 0.000 1.024 170 V CB -0.491 31.343 31.823 0.018 0.000 0.651 170 V HN 0.313 nan 8.190 nan 0.000 0.449 171 L N 0.193 121.434 121.223 0.030 0.000 2.044 171 L HA -0.062 4.281 4.340 0.004 0.000 0.205 171 L C 2.042 178.937 176.870 0.042 0.000 1.075 171 L CA 1.347 56.211 54.840 0.039 0.000 0.747 171 L CB -0.543 41.533 42.059 0.029 0.000 0.903 171 L HN 0.371 nan 8.230 nan 0.000 0.435 172 N N -1.551 117.166 118.700 0.028 0.000 2.336 172 N HA -0.028 4.715 4.740 0.004 0.000 0.189 172 N C 1.540 177.060 175.510 0.016 0.000 1.113 172 N CA 0.502 53.565 53.050 0.021 0.000 0.858 172 N CB 0.932 39.428 38.487 0.014 0.000 0.970 172 N HN 0.131 nan 8.380 nan 0.000 0.471 173 S N -0.867 114.845 115.700 0.020 0.000 3.249 173 S HA 0.149 4.621 4.470 0.004 0.000 0.237 173 S C 1.699 176.314 174.600 0.025 0.000 1.007 173 S CA 0.001 58.210 58.200 0.015 0.000 0.811 173 S CB -0.373 62.832 63.200 0.009 0.000 0.832 173 S HN -0.106 nan 8.310 nan 0.000 0.573 174 V N 2.729 122.665 119.914 0.037 0.000 2.270 174 V HA 0.082 4.204 4.120 0.004 0.000 0.245 174 V C 1.545 177.702 176.094 0.104 0.000 1.043 174 V CA 1.492 63.825 62.300 0.055 0.000 1.014 174 V CB -0.616 31.237 31.823 0.049 0.000 0.645 174 V HN 0.464 nan 8.190 nan 0.000 0.447 175 L N 0.316 121.618 121.223 0.131 0.000 2.912 175 L HA 0.258 4.601 4.340 0.004 0.000 0.240 175 L C 1.977 178.965 176.870 0.196 0.000 1.262 175 L CA -0.177 54.824 54.840 0.268 0.000 1.058 175 L CB -0.215 41.975 42.059 0.218 0.000 1.383 175 L HN 0.177 nan 8.230 nan 0.000 0.512 176 R N 1.860 122.403 120.500 0.071 0.000 2.115 176 R HA -0.179 4.163 4.340 0.004 0.000 0.230 176 R C 1.986 178.252 176.300 -0.057 0.000 1.111 176 R CA 1.661 57.768 56.100 0.013 0.000 0.976 176 R CB -0.060 30.235 30.300 -0.009 0.000 0.870 176 R HN 0.618 nan 8.270 nan 0.000 0.445 177 E N -0.944 119.143 120.200 -0.189 0.000 2.516 177 E HA -0.068 4.284 4.350 0.004 0.000 0.199 177 E C -0.678 175.599 176.600 -0.539 0.000 1.069 177 E CA 0.154 56.321 56.400 -0.388 0.000 0.876 177 E CB -0.082 29.306 29.700 -0.521 0.000 0.843 177 E HN 0.171 nan 8.360 nan 0.000 0.530 178 F N 1.938 121.883 119.950 -0.010 0.000 2.480 178 F HA 0.245 4.774 4.527 0.004 0.000 0.329 178 F C 0.756 176.550 175.800 -0.011 0.000 1.091 178 F CA -1.175 56.818 58.000 -0.011 0.000 0.972 178 F CB 1.583 40.575 39.000 -0.014 0.000 1.150 178 F HN -0.181 nan 8.300 nan 0.000 0.467 179 T N 0.092 114.743 114.554 0.163 0.000 2.900 179 T HA 0.194 4.546 4.350 0.004 0.000 0.307 179 T C 1.251 175.999 174.700 0.080 0.000 1.065 179 T CA -0.596 61.556 62.100 0.087 0.000 1.105 179 T CB 0.657 69.560 68.868 0.057 0.000 0.979 179 T HN 0.626 nan 8.240 nan 0.000 0.544 180 L N 0.733 121.985 121.223 0.048 0.000 2.131 180 L HA -0.128 4.214 4.340 0.004 0.000 0.210 180 L C 3.205 180.084 176.870 0.015 0.000 1.092 180 L CA 1.347 56.205 54.840 0.030 0.000 0.759 180 L CB -0.561 41.510 42.059 0.020 0.000 0.903 180 L HN 0.828 nan 8.230 nan 0.000 0.435 181 Q N 0.462 120.271 119.800 0.015 0.000 2.050 181 Q HA -0.294 4.048 4.340 0.004 0.000 0.202 181 Q C 2.126 178.123 176.000 -0.005 0.000 0.980 181 Q CA 2.009 57.813 55.803 0.002 0.000 0.840 181 Q CB -0.100 28.642 28.738 0.006 0.000 0.898 181 Q HN 0.555 nan 8.270 nan 0.000 0.424 182 Q N -0.195 119.614 119.800 0.015 0.000 2.167 182 Q HA -0.101 4.241 4.340 0.004 0.000 0.202 182 Q C 2.135 178.108 176.000 -0.046 0.000 0.970 182 Q CA 1.133 56.938 55.803 0.002 0.000 0.855 182 Q CB -0.001 28.776 28.738 0.064 0.000 0.911 182 Q HN 0.479 nan 8.270 nan 0.000 0.438 183 I N 0.614 121.166 120.570 -0.030 0.000 2.193 183 I HA -0.244 3.928 4.170 0.004 0.000 0.240 183 I C 1.848 177.919 176.117 -0.077 0.000 1.084 183 I CA 0.732 61.992 61.300 -0.067 0.000 1.365 183 I CB -0.309 37.678 38.000 -0.022 0.000 1.064 183 I HN 0.205 nan 8.210 nan 0.000 0.410 184 N N 0.447 119.113 118.700 -0.056 0.000 2.223 184 N HA -0.132 4.610 4.740 0.004 0.000 0.185 184 N C 1.829 177.284 175.510 -0.093 0.000 1.016 184 N CA 1.590 54.598 53.050 -0.069 0.000 0.863 184 N CB -0.573 37.886 38.487 -0.047 0.000 0.983 184 N HN 0.307 nan 8.380 nan 0.000 0.429 185 T N 1.044 115.549 114.554 -0.082 0.000 2.607 185 T HA -0.094 4.258 4.350 0.004 0.000 0.267 185 T C 2.153 176.775 174.700 -0.129 0.000 1.049 185 T CA 1.327 63.370 62.100 -0.094 0.000 1.162 185 T CB -0.463 68.362 68.868 -0.072 0.000 0.863 185 T HN -0.020 nan 8.240 nan 0.000 0.424 186 V N 0.866 120.701 119.914 -0.132 0.000 2.332 186 V HA -0.222 3.900 4.120 0.004 0.000 0.248 186 V C 2.861 178.851 176.094 -0.174 0.000 1.055 186 V CA 1.440 63.648 62.300 -0.152 0.000 1.038 186 V CB -0.897 30.828 31.823 -0.164 0.000 0.651 186 V HN 0.627 nan 8.190 nan 0.000 0.450 187 C N 0.167 119.368 119.300 -0.165 0.000 2.425 187 C HA -0.156 4.306 4.460 0.004 0.000 0.277 187 C C 2.490 177.315 174.990 -0.274 0.000 1.280 187 C CA 1.032 59.938 59.018 -0.187 0.000 1.744 187 C CB -1.078 26.571 27.740 -0.152 0.000 1.989 187 C HN 0.607 nan 8.230 nan 0.000 0.491 188 D N 0.373 120.614 120.400 -0.265 0.000 2.183 188 D HA -0.078 4.564 4.640 0.004 0.000 0.203 188 D C 2.121 178.122 176.300 -0.498 0.000 0.969 188 D CA 0.990 54.792 54.000 -0.330 0.000 0.842 188 D CB -0.416 40.255 40.800 -0.214 0.000 0.957 188 D HN 0.643 nan 8.370 nan 0.000 0.484 189 E N -0.018 119.939 120.200 -0.405 0.000 2.170 189 E HA 0.049 4.401 4.350 0.004 0.000 0.191 189 E C 1.891 178.180 176.600 -0.519 0.000 0.981 189 E CA 0.274 56.409 56.400 -0.442 0.000 0.830 189 E CB 0.185 29.745 29.700 -0.233 0.000 0.775 189 E HN 0.266 nan 8.360 nan 0.000 0.470 190 L N -0.208 120.809 121.223 -0.344 0.000 2.591 190 L HA 0.075 4.417 4.340 0.004 0.000 0.228 190 L C -0.174 176.687 176.870 -0.014 0.000 1.133 190 L CA -0.042 54.717 54.840 -0.136 0.000 0.880 190 L CB -0.193 41.817 42.059 -0.082 0.000 1.033 190 L HN 0.173 nan 8.230 nan 0.000 0.450 191 Y N -0.909 119.297 120.300 -0.157 0.000 3.477 191 Y HA -0.212 4.340 4.550 0.004 0.000 0.216 191 Y C 0.287 175.998 175.900 -0.316 0.000 1.296 191 Y CA -0.365 57.581 58.100 -0.258 0.000 1.535 191 Y CB -2.171 36.259 38.460 -0.049 0.000 1.482 191 Y HN 0.026 nan 8.280 nan 0.000 0.597 192 I N 0.952 121.387 120.570 -0.225 0.000 2.379 192 I HA 0.069 4.241 4.170 0.004 0.000 0.290 192 I C 0.351 176.312 176.117 -0.260 0.000 1.063 192 I CA -0.630 60.585 61.300 -0.141 0.000 1.351 192 I CB -0.422 37.522 38.000 -0.093 0.000 1.410 192 I HN 0.088 nan 8.210 nan 0.000 0.505 193 Y N 4.773 125.098 120.300 0.041 0.000 2.331 193 Y HA 0.318 4.871 4.550 0.004 0.000 0.338 193 Y C 0.372 176.285 175.900 0.022 0.000 0.976 193 Y CA -0.378 57.741 58.100 0.032 0.000 1.137 193 Y CB 1.541 40.024 38.460 0.038 0.000 1.172 193 Y HN 0.468 nan 8.280 nan 0.000 0.478 194 C N 3.174 122.561 119.300 0.146 0.000 2.388 194 C HA 0.591 5.054 4.460 0.004 0.000 0.362 194 C C 0.671 175.714 174.990 0.088 0.000 1.266 194 C CA -0.744 58.328 59.018 0.091 0.000 2.028 194 C CB -0.270 27.502 27.740 0.053 0.000 2.440 194 C HN 0.969 nan 8.230 nan 0.000 0.547 195 S N 3.908 119.648 115.700 0.067 0.000 2.713 195 S HA 0.647 5.119 4.470 0.004 0.000 0.277 195 S C -0.493 174.126 174.600 0.032 0.000 1.168 195 S CA -0.638 57.588 58.200 0.044 0.000 0.994 195 S CB 0.760 63.979 63.200 0.032 0.000 1.054 195 S HN 0.761 nan 8.310 nan 0.000 0.555 196 R N -0.915 119.594 120.500 0.014 0.000 2.637 196 R HA 0.496 4.839 4.340 0.004 0.000 0.291 196 R C -0.877 175.411 176.300 -0.019 0.000 0.963 196 R CA -0.748 55.355 56.100 0.005 0.000 0.901 196 R CB 1.419 31.721 30.300 0.002 0.000 1.160 196 R HN 0.711 nan 8.270 nan 0.000 0.457 197 C N 2.283 121.570 119.300 -0.022 0.000 2.657 197 C HA 0.056 4.518 4.460 0.004 0.000 0.420 197 C C 1.525 176.462 174.990 -0.089 0.000 1.323 197 C CA -0.281 58.691 59.018 -0.077 0.000 1.894 197 C CB -0.231 27.485 27.740 -0.040 0.000 2.681 197 C HN 0.777 nan 8.230 nan 0.000 0.613 198 T N 0.496 114.964 114.554 -0.144 0.000 2.766 198 T HA 0.090 4.442 4.350 0.004 0.000 0.295 198 T C 1.280 175.930 174.700 -0.084 0.000 1.024 198 T CA 0.114 62.149 62.100 -0.109 0.000 1.018 198 T CB 0.682 69.473 68.868 -0.128 0.000 1.002 198 T HN 0.692 nan 8.240 nan 0.000 0.532 199 S N 0.270 115.936 115.700 -0.055 0.000 2.374 199 S HA -0.167 4.305 4.470 0.004 0.000 0.227 199 S C 1.513 176.101 174.600 -0.019 0.000 1.037 199 S CA 1.794 59.976 58.200 -0.030 0.000 1.024 199 S CB -0.942 62.240 63.200 -0.030 0.000 0.861 199 S HN 0.769 nan 8.310 nan 0.000 0.456 200 D N 0.787 121.160 120.400 -0.045 0.000 2.123 200 D HA -0.048 4.595 4.640 0.004 0.000 0.200 200 D C 2.266 178.558 176.300 -0.014 0.000 0.976 200 D CA 0.962 54.949 54.000 -0.022 0.000 0.831 200 D CB -0.529 40.244 40.800 -0.044 0.000 0.974 200 D HN 0.547 nan 8.370 nan 0.000 0.469 201 Q N -0.120 119.588 119.800 -0.153 0.000 2.084 201 Q HA -0.128 4.214 4.340 0.004 0.000 0.202 201 Q C 2.175 178.182 176.000 0.012 0.000 0.978 201 Q CA 0.658 56.282 55.803 -0.298 0.000 0.844 201 Q CB -0.146 28.130 28.738 -0.770 0.000 0.898 201 Q HN 0.168 nan 8.270 nan 0.000 0.426 202 L N 0.277 121.499 121.223 -0.001 0.000 2.012 202 L HA -0.236 4.106 4.340 0.004 0.000 0.210 202 L C 2.328 179.214 176.870 0.028 0.000 1.073 202 L CA 1.952 56.811 54.840 0.031 0.000 0.748 202 L CB -0.689 41.379 42.059 0.014 0.000 0.891 202 L HN 0.346 nan 8.230 nan 0.000 0.431 203 H N -0.614 118.433 119.070 -0.037 0.000 2.389 203 H HA -0.120 4.438 4.556 0.004 0.000 0.299 203 H C 2.264 177.562 175.328 -0.050 0.000 1.081 203 H CA 2.207 58.222 56.048 -0.056 0.000 1.345 203 H CB 0.166 29.923 29.762 -0.009 0.000 1.393 203 H HN 0.437 nan 8.280 nan 0.000 0.520 204 I N 0.598 121.219 120.570 0.084 0.000 2.315 204 I HA -0.274 3.899 4.170 0.004 0.000 0.248 204 I C 2.513 178.625 176.117 -0.008 0.000 1.117 204 I CA 0.632 61.978 61.300 0.076 0.000 1.404 204 I CB -0.141 37.991 38.000 0.221 0.000 1.071 204 I HN 0.186 nan 8.210 nan 0.000 0.419 205 L N 0.306 121.544 121.223 0.025 0.000 2.131 205 L HA -0.200 4.143 4.340 0.004 0.000 0.210 205 L C 2.448 179.204 176.870 -0.191 0.000 1.092 205 L CA 1.392 56.203 54.840 -0.048 0.000 0.759 205 L CB -0.469 41.603 42.059 0.022 0.000 0.903 205 L HN 0.176 nan 8.230 nan 0.000 0.435 206 K N -0.577 119.602 120.400 -0.368 0.000 2.031 206 K HA -0.076 4.247 4.320 0.004 0.000 0.205 206 K C 2.058 178.267 176.600 -0.652 0.000 1.049 206 K CA 0.942 56.775 56.287 -0.756 0.000 0.939 206 K CB -0.138 31.566 32.500 -1.326 0.000 0.717 206 K HN 0.029 nan 8.250 nan 0.000 0.438 207 V N 1.582 121.226 119.914 -0.449 0.000 2.343 207 V HA -0.188 3.934 4.120 0.004 0.000 0.247 207 V C 1.774 177.854 176.094 -0.024 0.000 1.051 207 V CA 1.299 63.532 62.300 -0.110 0.000 1.036 207 V CB -0.286 31.481 31.823 -0.093 0.000 0.654 207 V HN 0.295 nan 8.190 nan 0.000 0.451 208 L N 0.436 121.622 121.223 -0.062 0.000 2.627 208 L HA 0.272 4.615 4.340 0.004 0.000 0.233 208 L C 1.775 178.625 176.870 -0.033 0.000 1.144 208 L CA 1.462 56.283 54.840 -0.032 0.000 0.892 208 L CB -1.169 40.866 42.059 -0.040 0.000 1.039 208 L HN 0.611 nan 8.230 nan 0.000 0.442 209 G N -0.618 108.157 108.800 -0.041 0.000 2.143 209 G HA2 -0.269 3.693 3.960 0.004 0.000 0.249 209 G HA3 -0.269 3.693 3.960 0.004 0.000 0.249 209 G C 1.018 175.900 174.900 -0.031 0.000 0.981 209 G CA 0.378 45.472 45.100 -0.010 0.000 0.665 209 G HN 0.226 nan 8.290 nan 0.000 0.528 210 I N -0.394 120.138 120.570 -0.063 0.000 2.429 210 I HA 0.278 4.451 4.170 0.004 0.000 0.247 210 I C 1.686 177.771 176.117 -0.053 0.000 1.099 210 I CA 0.953 62.220 61.300 -0.055 0.000 1.422 210 I CB -0.715 37.244 38.000 -0.067 0.000 1.112 210 I HN 0.172 nan 8.210 nan 0.000 0.430 211 L N 2.270 123.441 121.223 -0.088 0.000 2.331 211 L HA 0.356 4.698 4.340 0.004 0.000 0.275 211 L C -2.149 174.662 176.870 -0.098 0.000 1.022 211 L CA -1.749 53.041 54.840 -0.083 0.000 0.812 211 L CB 1.387 43.388 42.059 -0.096 0.000 1.257 211 L HN -0.070 nan 8.230 nan 0.000 0.435 212 P HA 0.026 nan 4.420 nan 0.000 0.269 212 P C 0.301 177.605 177.300 0.008 0.000 1.209 212 P CA -0.060 63.058 63.100 0.030 0.000 0.776 212 P CB 0.553 32.281 31.700 0.047 0.000 0.876 213 F N 0.939 120.885 119.950 -0.006 0.000 2.365 213 F HA -0.110 4.418 4.527 0.002 0.000 0.300 213 F C 1.967 177.774 175.800 0.011 0.000 1.090 213 F CA 1.251 59.249 58.000 -0.004 0.000 1.408 213 F CB -0.506 38.490 39.000 -0.007 0.000 1.060 213 F HN 0.276 nan 8.300 nan 0.000 0.534 214 N N 0.462 119.260 118.700 0.163 0.000 2.459 214 N HA 0.020 4.763 4.740 0.004 0.000 0.181 214 N C 0.670 176.216 175.510 0.059 0.000 1.046 214 N CA 0.603 53.714 53.050 0.101 0.000 0.904 214 N CB -0.422 38.111 38.487 0.077 0.000 0.964 214 N HN 0.047 nan 8.380 nan 0.000 0.444 215 A N 2.375 125.216 122.820 0.035 0.000 2.545 215 A HA 0.099 4.421 4.320 0.004 0.000 0.253 215 A C -0.921 176.673 177.584 0.017 0.000 1.074 215 A CA -0.708 51.338 52.037 0.015 0.000 0.760 215 A CB 0.300 19.295 19.000 -0.008 0.000 1.005 215 A HN 0.106 nan 8.150 nan 0.000 0.506 216 P HA 0.002 nan 4.420 nan 0.000 0.227 216 P C 0.344 177.653 177.300 0.016 0.000 1.161 216 P CA 1.306 64.419 63.100 0.022 0.000 0.788 216 P CB 0.179 31.892 31.700 0.022 0.000 0.822 217 S N -1.849 113.859 115.700 0.013 0.000 2.688 217 S HA 0.591 5.064 4.470 0.004 0.000 0.275 217 S C -1.568 173.039 174.600 0.012 0.000 1.175 217 S CA -0.687 57.519 58.200 0.011 0.000 0.818 217 S CB 1.621 64.828 63.200 0.012 0.000 1.157 217 S HN 0.173 nan 8.310 nan 0.000 0.482 218 C N 0.862 120.172 119.300 0.017 0.000 2.931 218 C HA 0.790 5.253 4.460 0.004 0.000 0.370 218 C C 0.577 175.587 174.990 0.034 0.000 1.071 218 C CA 0.473 59.508 59.018 0.027 0.000 1.266 218 C CB 0.506 28.269 27.740 0.038 0.000 1.691 218 C HN 1.472 nan 8.230 nan 0.000 0.511 219 G N 3.635 112.457 108.800 0.036 0.000 2.537 219 G HA2 0.662 4.624 3.960 0.004 0.000 0.273 219 G HA3 0.662 4.624 3.960 0.004 0.000 0.273 219 G C -1.234 173.699 174.900 0.055 0.000 1.189 219 G CA -0.385 44.739 45.100 0.039 0.000 0.881 219 G HN 0.903 nan 8.290 nan 0.000 0.535 220 L N -0.004 121.253 121.223 0.057 0.000 2.422 220 L HA 0.597 4.939 4.340 0.004 0.000 0.264 220 L C -0.841 176.064 176.870 0.059 0.000 0.984 220 L CA -0.730 54.153 54.840 0.072 0.000 0.819 220 L CB 2.519 44.630 42.059 0.087 0.000 1.330 220 L HN 0.465 nan 8.230 nan 0.000 0.410 221 I N 1.133 121.737 120.570 0.056 0.000 2.619 221 I HA 0.393 4.565 4.170 0.004 0.000 0.292 221 I C 0.157 176.302 176.117 0.047 0.000 1.100 221 I CA -0.179 61.148 61.300 0.046 0.000 1.043 221 I CB 2.469 40.487 38.000 0.030 0.000 1.239 221 I HN 0.758 nan 8.210 nan 0.000 0.420 222 T N 3.856 118.438 114.554 0.047 0.000 2.900 222 T HA 0.078 4.430 4.350 0.004 0.000 0.307 222 T C 1.024 175.742 174.700 0.031 0.000 1.065 222 T CA -0.508 61.618 62.100 0.043 0.000 1.105 222 T CB 1.164 70.058 68.868 0.044 0.000 0.979 222 T HN 0.597 nan 8.240 nan 0.000 0.544 223 L N 2.158 123.398 121.223 0.027 0.000 2.079 223 L HA -0.024 4.318 4.340 0.004 0.000 0.210 223 L C 2.566 179.445 176.870 0.015 0.000 1.081 223 L CA 2.103 56.953 54.840 0.018 0.000 0.752 223 L CB -1.579 40.489 42.059 0.015 0.000 0.896 223 L HN 0.982 nan 8.230 nan 0.000 0.433 224 T N -0.475 114.091 114.554 0.019 0.000 2.643 224 T HA -0.162 4.191 4.350 0.004 0.000 0.264 224 T C 1.503 176.212 174.700 0.015 0.000 1.045 224 T CA 1.604 63.715 62.100 0.017 0.000 1.155 224 T CB -0.335 68.545 68.868 0.021 0.000 0.863 224 T HN 0.367 nan 8.240 nan 0.000 0.420 225 D N 1.223 121.635 120.400 0.021 0.000 2.123 225 D HA -0.032 4.610 4.640 0.004 0.000 0.196 225 D C 2.292 178.592 176.300 0.000 0.000 0.992 225 D CA 1.243 55.253 54.000 0.015 0.000 0.833 225 D CB -0.509 40.308 40.800 0.027 0.000 0.954 225 D HN 0.392 nan 8.370 nan 0.000 0.455 226 A N 0.493 123.315 122.820 0.004 0.000 1.933 226 A HA -0.228 4.095 4.320 0.004 0.000 0.218 226 A C 2.120 179.698 177.584 -0.009 0.000 1.175 226 A CA 1.461 53.496 52.037 -0.003 0.000 0.628 226 A CB -0.516 18.487 19.000 0.006 0.000 0.814 226 A HN 0.234 nan 8.150 nan 0.000 0.444 227 Q N -0.896 118.902 119.800 -0.004 0.000 2.083 227 Q HA -0.093 4.249 4.340 0.004 0.000 0.198 227 Q C 2.375 178.366 176.000 -0.014 0.000 0.969 227 Q CA 1.127 56.926 55.803 -0.006 0.000 0.838 227 Q CB -0.127 28.611 28.738 0.000 0.000 0.900 227 Q HN 0.619 nan 8.270 nan 0.000 0.436 228 R N 0.297 120.790 120.500 -0.013 0.000 2.096 228 R HA -0.190 4.152 4.340 0.004 0.000 0.240 228 R C 2.306 178.580 176.300 -0.044 0.000 1.139 228 R CA 1.301 57.388 56.100 -0.021 0.000 0.952 228 R CB -0.499 29.794 30.300 -0.011 0.000 0.854 228 R HN 0.167 nan 8.270 nan 0.000 0.436 229 L N 0.602 121.794 121.223 -0.051 0.000 2.017 229 L HA -0.194 4.148 4.340 0.004 0.000 0.208 229 L C 2.121 178.925 176.870 -0.110 0.000 1.073 229 L CA 1.694 56.484 54.840 -0.085 0.000 0.745 229 L CB -0.566 41.449 42.059 -0.073 0.000 0.894 229 L HN 0.224 nan 8.230 nan 0.000 0.432 230 C N -0.103 119.154 119.300 -0.071 0.000 2.425 230 C HA -0.102 4.360 4.460 0.004 0.000 0.277 230 C C 2.586 177.538 174.990 -0.063 0.000 1.280 230 C CA 0.755 59.736 59.018 -0.061 0.000 1.744 230 C CB -1.391 26.342 27.740 -0.012 0.000 1.989 230 C HN 0.626 nan 8.230 nan 0.000 0.491 231 N N 1.460 120.130 118.700 -0.049 0.000 2.069 231 N HA -0.111 4.631 4.740 0.004 0.000 0.191 231 N C 1.913 177.385 175.510 -0.064 0.000 1.031 231 N CA 1.868 54.894 53.050 -0.040 0.000 0.852 231 N CB -0.645 37.825 38.487 -0.027 0.000 1.018 231 N HN 0.531 nan 8.380 nan 0.000 0.423 232 A N 0.735 123.499 122.820 -0.094 0.000 1.972 232 A HA -0.054 4.268 4.320 0.004 0.000 0.219 232 A C 2.348 179.832 177.584 -0.167 0.000 1.169 232 A CA 1.049 53.018 52.037 -0.113 0.000 0.635 232 A CB -0.459 18.468 19.000 -0.122 0.000 0.810 232 A HN 0.222 nan 8.150 nan 0.000 0.446 233 L N -1.728 119.329 121.223 -0.276 0.000 2.200 233 L HA 0.112 4.454 4.340 0.004 0.000 0.200 233 L C 2.351 179.087 176.870 -0.222 0.000 1.072 233 L CA 0.427 54.951 54.840 -0.527 0.000 0.787 233 L CB -0.282 41.044 42.059 -1.222 0.000 0.957 233 L HN 0.269 nan 8.230 nan 0.000 0.459 234 L N -0.621 120.573 121.223 -0.048 0.000 2.209 234 L HA 0.007 4.350 4.340 0.004 0.000 0.207 234 L C 0.879 177.802 176.870 0.089 0.000 1.094 234 L CA 0.860 55.800 54.840 0.166 0.000 0.790 234 L CB 0.127 42.277 42.059 0.152 0.000 0.932 234 L HN 0.128 nan 8.230 nan 0.000 0.447 235 R N -0.176 120.340 120.500 0.028 0.000 2.738 235 R HA 0.241 4.584 4.340 0.004 0.000 0.280 235 R C -2.408 173.893 176.300 0.001 0.000 1.456 235 R CA -1.367 54.744 56.100 0.019 0.000 1.612 235 R CB 0.499 30.808 30.300 0.014 0.000 1.286 235 R HN 0.021 nan 8.270 nan 0.000 0.660 236 P HA 0.154 nan 4.420 nan 0.000 0.274 236 P C -0.355 176.943 177.300 -0.004 0.000 1.260 236 P CA -0.235 62.858 63.100 -0.012 0.000 0.793 236 P CB 1.165 32.859 31.700 -0.009 0.000 1.048 237 R N 0.000 120.496 120.500 -0.007 0.000 2.786 237 R HA 0.000 4.342 4.340 0.004 0.000 0.208 237 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 237 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 237 R HN 0.000 nan 8.270 nan 0.000 0.535