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_B 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 0.000 174.595 174.600 -0.008 0.000 1.055 141 S CA 0.000 58.205 58.200 0.008 0.000 1.107 141 S CB 0.000 63.214 63.200 0.023 0.000 0.593 142 T N -0.099 114.483 114.554 0.047 0.000 3.182 142 T HA 0.413 4.763 4.350 -0.000 0.000 0.277 142 T C -0.021 174.827 174.700 0.247 0.000 1.013 142 T CA -0.337 61.815 62.100 0.087 0.000 0.900 142 T CB -0.050 68.842 68.868 0.039 0.000 1.098 142 T HN 0.556 nan 8.240 nan 0.000 0.543 143 E N 1.514 121.862 120.200 0.247 0.000 2.115 143 E HA 0.427 4.777 4.350 -0.000 0.000 0.282 143 E C -0.944 175.752 176.600 0.161 0.000 0.987 143 E CA -0.802 55.704 56.400 0.177 0.000 0.797 143 E CB 1.378 31.139 29.700 0.102 0.000 1.086 143 E HN 0.202 nan 8.360 nan 0.000 0.397 144 L N 3.334 124.571 121.223 0.023 0.000 2.371 144 L HA 0.323 4.663 4.340 -0.000 0.000 0.272 144 L C 0.062 176.837 176.870 -0.159 0.000 1.124 144 L CA 0.724 55.415 54.840 -0.248 0.000 0.816 144 L CB 1.468 43.363 42.059 -0.273 0.000 1.129 144 L HN 0.548 nan 8.230 nan 0.000 0.448 145 T N 3.129 117.560 114.554 -0.205 0.000 2.654 145 T HA 0.648 4.998 4.350 -0.000 0.000 0.289 145 T C -1.524 173.095 174.700 -0.136 0.000 1.062 145 T CA -0.499 61.529 62.100 -0.119 0.000 1.041 145 T CB 1.258 70.086 68.868 -0.066 0.000 1.417 145 T HN 0.737 nan 8.240 nan 0.000 0.510 146 Q N -0.006 119.742 119.800 -0.086 0.000 2.495 146 Q HA 0.729 5.069 4.340 -0.000 0.000 0.287 146 Q C -1.465 174.507 176.000 -0.048 0.000 1.078 146 Q CA -1.065 54.692 55.803 -0.076 0.000 0.793 146 Q CB 2.128 30.825 28.738 -0.068 0.000 1.459 146 Q HN 0.550 nan 8.270 nan 0.000 0.422 147 T N 0.164 114.694 114.554 -0.040 0.000 2.993 147 T HA 0.372 4.722 4.350 -0.000 0.000 0.312 147 T C -0.991 173.698 174.700 -0.019 0.000 1.115 147 T CA -0.429 61.657 62.100 -0.024 0.000 1.027 147 T CB 1.734 70.591 68.868 -0.018 0.000 1.116 147 T HN 0.442 nan 8.240 nan 0.000 0.464 148 V N 4.883 124.790 119.914 -0.012 0.000 2.740 148 V HA 0.492 4.612 4.120 -0.000 0.000 0.303 148 V C -0.079 176.012 176.094 -0.005 0.000 1.054 148 V CA -0.189 62.106 62.300 -0.008 0.000 1.106 148 V CB 1.059 32.878 31.823 -0.006 0.000 0.957 148 V HN 0.726 nan 8.190 nan 0.000 0.486 149 L N 4.185 125.407 121.223 -0.002 0.000 2.596 149 L HA 0.502 4.842 4.340 -0.000 0.000 0.265 149 L C 0.002 176.877 176.870 0.008 0.000 0.962 149 L CA 0.021 54.862 54.840 0.003 0.000 0.891 149 L CB 1.457 43.517 42.059 0.002 0.000 1.248 149 L HN 0.703 nan 8.230 nan 0.000 0.410 150 E N 4.026 124.232 120.200 0.011 0.000 2.328 150 E HA -0.274 4.076 4.350 -0.000 0.000 0.233 150 E C 1.069 177.676 176.600 0.012 0.000 1.219 150 E CA 1.250 57.660 56.400 0.016 0.000 0.717 150 E CB -1.394 28.323 29.700 0.028 0.000 1.210 150 E HN 1.276 nan 8.360 nan 0.000 0.381 151 G N -0.444 108.360 108.800 0.006 0.000 2.383 151 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.229 151 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.229 151 G C 0.226 175.126 174.900 -0.000 0.000 1.089 151 G CA 0.457 45.559 45.100 0.003 0.000 0.640 151 G HN 0.387 nan 8.290 nan 0.000 0.510 152 E N 0.956 121.157 120.200 0.001 0.000 2.383 152 E HA 0.464 4.814 4.350 -0.000 0.000 0.264 152 E C -0.096 176.499 176.600 -0.008 0.000 1.050 152 E CA 0.349 56.747 56.400 -0.003 0.000 0.896 152 E CB 1.279 30.978 29.700 -0.001 0.000 0.982 152 E HN 0.178 nan 8.360 nan 0.000 0.424 153 S N 3.245 118.937 115.700 -0.014 0.000 2.404 153 S HA 0.237 4.707 4.470 -0.000 0.000 0.309 153 S C -0.402 174.181 174.600 -0.028 0.000 1.076 153 S CA -0.802 57.386 58.200 -0.020 0.000 1.095 153 S CB -0.055 63.132 63.200 -0.022 0.000 0.972 153 S HN 0.278 nan 8.310 nan 0.000 0.484 154 I N 4.211 124.763 120.570 -0.030 0.000 2.331 154 I HA 0.299 4.469 4.170 -0.000 0.000 0.292 154 I C 0.904 176.982 176.117 -0.064 0.000 0.998 154 I CA -0.408 60.869 61.300 -0.039 0.000 1.267 154 I CB 1.100 39.085 38.000 -0.025 0.000 1.386 154 I HN 0.480 nan 8.210 nan 0.000 0.476 155 S N 5.420 121.067 115.700 -0.088 0.000 2.562 155 S HA 0.373 4.843 4.470 -0.000 0.000 0.281 155 S C 0.026 174.513 174.600 -0.189 0.000 1.333 155 S CA -0.355 57.755 58.200 -0.150 0.000 1.052 155 S CB 0.397 63.496 63.200 -0.169 0.000 0.884 155 S HN 0.844 nan 8.310 nan 0.000 0.506 156 C N 2.002 121.136 119.300 -0.278 0.000 3.311 156 C HA 0.772 5.232 4.460 -0.000 0.000 0.325 156 C C -1.412 173.343 174.990 -0.392 0.000 1.352 156 C CA -1.406 57.462 59.018 -0.250 0.000 1.308 156 C CB -0.076 27.613 27.740 -0.085 0.000 1.619 156 C HN 0.652 nan 8.230 nan 0.000 0.469 157 F N 1.090 121.040 119.950 0.000 0.000 2.436 157 F HA 0.554 5.081 4.527 -0.001 0.000 0.340 157 F C 0.492 176.294 175.800 0.004 0.000 1.113 157 F CA -0.109 57.892 58.000 0.002 0.000 1.022 157 F CB 1.644 40.645 39.000 0.003 0.000 1.128 157 F HN 0.724 nan 8.300 nan 0.000 0.466 158 Q N 3.163 123.070 119.800 0.178 0.000 2.402 158 Q HA 0.320 4.660 4.340 -0.000 0.000 0.238 158 Q C -1.249 174.814 176.000 0.105 0.000 1.126 158 Q CA -0.069 55.798 55.803 0.106 0.000 0.904 158 Q CB 0.480 29.259 28.738 0.067 0.000 1.357 158 Q HN 0.493 nan 8.270 nan 0.000 0.491 159 V N 5.152 125.120 119.914 0.090 0.000 2.288 159 V HA 0.591 4.711 4.120 -0.000 0.000 0.266 159 V C 1.107 177.224 176.094 0.038 0.000 1.048 159 V CA 0.322 62.655 62.300 0.056 0.000 0.842 159 V CB -0.127 31.723 31.823 0.044 0.000 1.064 159 V HN 1.008 nan 8.190 nan 0.000 0.472 160 G N 5.114 113.932 108.800 0.030 0.000 2.591 160 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.298 160 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.298 160 G C 0.971 175.886 174.900 0.025 0.000 1.195 160 G CA 0.313 45.426 45.100 0.023 0.000 0.989 160 G HN 1.257 nan 8.290 nan 0.000 0.551 161 G N 0.482 109.295 108.800 0.021 0.000 2.985 161 G HA2 0.454 4.414 3.960 -0.000 0.000 0.209 161 G HA3 0.454 4.414 3.960 -0.000 0.000 0.209 161 G C 0.490 175.404 174.900 0.023 0.000 1.165 161 G CA 1.093 46.204 45.100 0.020 0.000 0.776 161 G HN 0.670 nan 8.290 nan 0.000 0.541 162 E N 0.201 120.419 120.200 0.030 0.000 2.195 162 E HA 0.371 4.721 4.350 -0.000 0.000 0.271 162 E C -0.616 176.011 176.600 0.045 0.000 0.923 162 E CA -0.593 55.828 56.400 0.034 0.000 0.790 162 E CB 1.703 31.425 29.700 0.036 0.000 1.155 162 E HN -0.009 nan 8.360 nan 0.000 0.402 163 K N 2.695 123.121 120.400 0.042 0.000 2.240 163 K HA 0.355 4.675 4.320 -0.000 0.000 0.271 163 K C -0.481 176.155 176.600 0.059 0.000 1.018 163 K CA -0.443 55.873 56.287 0.048 0.000 0.874 163 K CB 1.292 33.807 32.500 0.026 0.000 1.098 163 K HN 0.212 nan 8.250 nan 0.000 0.458 164 R N 3.440 123.996 120.500 0.094 0.000 2.239 164 R HA 0.251 4.591 4.340 -0.000 0.000 0.332 164 R C -0.639 175.723 176.300 0.103 0.000 0.988 164 R CA -0.960 55.205 56.100 0.107 0.000 0.859 164 R CB 0.471 30.857 30.300 0.143 0.000 1.148 164 R HN 0.190 nan 8.270 nan 0.000 0.482 165 L N 2.128 123.385 121.223 0.058 0.000 2.395 165 L HA 0.149 4.489 4.340 -0.000 0.000 0.269 165 L C 0.519 177.412 176.870 0.039 0.000 1.133 165 L CA -0.274 54.581 54.840 0.025 0.000 0.812 165 L CB 0.838 42.904 42.059 0.011 0.000 1.125 165 L HN 0.670 nan 8.230 nan 0.000 0.452 166 C N 4.001 123.306 119.300 0.009 0.000 2.662 166 C HA 0.061 4.521 4.460 -0.000 0.000 0.402 166 C C 1.904 176.905 174.990 0.018 0.000 1.397 166 C CA -0.542 58.488 59.018 0.019 0.000 1.575 166 C CB -1.424 26.304 27.740 -0.020 0.000 2.406 166 C HN 0.798 nan 8.230 nan 0.000 0.609 167 L N 8.753 129.995 121.223 0.031 0.000 2.017 167 L HA 0.099 4.439 4.340 -0.000 0.000 0.208 167 L C -0.606 176.274 176.870 0.017 0.000 1.073 167 L CA 2.190 57.045 54.840 0.024 0.000 0.745 167 L CB -1.295 40.781 42.059 0.028 0.000 0.894 167 L HN 0.495 nan 8.230 nan 0.000 0.432 168 P HA -0.184 nan 4.420 nan 0.000 0.218 168 P C 1.445 178.749 177.300 0.006 0.000 1.148 168 P CA 1.404 64.510 63.100 0.010 0.000 0.822 168 P CB -0.080 31.623 31.700 0.006 0.000 0.784 169 Q N -0.812 118.988 119.800 0.002 0.000 2.119 169 Q HA -0.083 4.257 4.340 -0.000 0.000 0.201 169 Q C 2.045 178.049 176.000 0.006 0.000 0.972 169 Q CA 1.193 56.995 55.803 -0.002 0.000 0.847 169 Q CB -0.558 28.172 28.738 -0.013 0.000 0.903 169 Q HN 0.149 nan 8.270 nan 0.000 0.433 170 V N 1.032 120.952 119.914 0.010 0.000 2.283 170 V HA -0.239 3.881 4.120 -0.000 0.000 0.243 170 V C 2.190 178.301 176.094 0.028 0.000 1.039 170 V CA 1.477 63.787 62.300 0.017 0.000 1.016 170 V CB -0.487 31.345 31.823 0.015 0.000 0.650 170 V HN 0.314 nan 8.190 nan 0.000 0.449 171 L N 0.253 121.491 121.223 0.026 0.000 2.027 171 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 171 L C 1.919 178.811 176.870 0.036 0.000 1.074 171 L CA 1.417 56.277 54.840 0.035 0.000 0.745 171 L CB -0.589 41.485 42.059 0.025 0.000 0.898 171 L HN 0.366 nan 8.230 nan 0.000 0.433 172 N N -0.873 117.840 118.700 0.022 0.000 2.383 172 N HA -0.033 4.707 4.740 -0.000 0.000 0.192 172 N C 1.273 176.789 175.510 0.010 0.000 1.141 172 N CA 0.873 53.932 53.050 0.015 0.000 0.851 172 N CB 0.514 39.006 38.487 0.009 0.000 0.976 172 N HN 0.397 nan 8.380 nan 0.000 0.465 173 S N -2.358 113.350 115.700 0.015 0.000 3.770 173 S HA 0.089 4.559 4.470 -0.000 0.000 0.238 173 S C 1.568 176.179 174.600 0.019 0.000 1.143 173 S CA -0.024 58.181 58.200 0.009 0.000 0.869 173 S CB -0.140 63.062 63.200 0.003 0.000 1.057 173 S HN -0.124 nan 8.310 nan 0.000 0.507 174 V N 2.618 122.550 119.914 0.030 0.000 2.343 174 V HA 0.135 4.255 4.120 -0.000 0.000 0.247 174 V C 1.588 177.739 176.094 0.094 0.000 1.051 174 V CA 1.666 63.995 62.300 0.048 0.000 1.036 174 V CB -0.795 31.053 31.823 0.042 0.000 0.654 174 V HN 0.524 nan 8.190 nan 0.000 0.451 175 L N -0.222 121.071 121.223 0.116 0.000 3.062 175 L HA 0.328 4.668 4.340 -0.000 0.000 0.255 175 L C 1.769 178.743 176.870 0.172 0.000 1.274 175 L CA -0.246 54.739 54.840 0.242 0.000 1.047 175 L CB 0.044 42.233 42.059 0.217 0.000 1.402 175 L HN 0.114 nan 8.230 nan 0.000 0.550 176 R N 1.843 122.372 120.500 0.050 0.000 2.148 176 R HA -0.144 4.196 4.340 -0.000 0.000 0.223 176 R C 1.960 178.208 176.300 -0.086 0.000 1.088 176 R CA 1.390 57.487 56.100 -0.005 0.000 0.985 176 R CB 0.007 30.296 30.300 -0.019 0.000 0.880 176 R HN 0.595 nan 8.270 nan 0.000 0.451 177 E N -0.812 119.247 120.200 -0.235 0.000 2.511 177 E HA -0.064 4.286 4.350 -0.000 0.000 0.196 177 E C -0.792 175.407 176.600 -0.668 0.000 1.066 177 E CA 0.157 56.275 56.400 -0.469 0.000 0.871 177 E CB -0.018 29.309 29.700 -0.622 0.000 0.863 177 E HN 0.156 nan 8.360 nan 0.000 0.520 178 F N 1.463 121.406 119.950 -0.011 0.000 2.520 178 F HA 0.249 4.777 4.527 0.000 0.000 0.322 178 F C 0.621 176.413 175.800 -0.014 0.000 1.103 178 F CA -1.177 56.815 58.000 -0.013 0.000 0.926 178 F CB 1.728 40.718 39.000 -0.016 0.000 1.154 178 F HN -0.179 nan 8.300 nan 0.000 0.453 179 T N -0.021 114.627 114.554 0.157 0.000 2.860 179 T HA 0.233 4.583 4.350 -0.000 0.000 0.299 179 T C 1.255 175.998 174.700 0.072 0.000 1.045 179 T CA -0.600 61.548 62.100 0.080 0.000 1.071 179 T CB 0.702 69.601 68.868 0.052 0.000 0.985 179 T HN 0.641 nan 8.240 nan 0.000 0.537 180 L N 0.814 122.062 121.223 0.042 0.000 2.079 180 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 180 L C 3.194 180.071 176.870 0.012 0.000 1.081 180 L CA 1.818 56.673 54.840 0.025 0.000 0.752 180 L CB -0.603 41.466 42.059 0.016 0.000 0.896 180 L HN 0.890 nan 8.230 nan 0.000 0.433 181 Q N 0.458 120.265 119.800 0.012 0.000 2.061 181 Q HA -0.285 4.055 4.340 -0.000 0.000 0.204 181 Q C 2.152 178.147 176.000 -0.008 0.000 0.984 181 Q CA 2.211 58.014 55.803 0.000 0.000 0.846 181 Q CB -0.062 28.679 28.738 0.004 0.000 0.902 181 Q HN 0.666 nan 8.270 nan 0.000 0.421 182 Q N -0.810 118.996 119.800 0.009 0.000 2.435 182 Q HA -0.065 4.275 4.340 -0.000 0.000 0.207 182 Q C 1.740 177.716 176.000 -0.041 0.000 0.956 182 Q CA 0.473 56.272 55.803 -0.006 0.000 0.917 182 Q CB 0.094 28.852 28.738 0.033 0.000 0.997 182 Q HN 0.377 nan 8.270 nan 0.000 0.497 183 I N 1.797 122.353 120.570 -0.022 0.000 2.333 183 I HA -0.151 4.019 4.170 -0.000 0.000 0.246 183 I C 1.547 177.621 176.117 -0.072 0.000 1.106 183 I CA 0.835 62.105 61.300 -0.050 0.000 1.411 183 I CB -0.886 37.108 38.000 -0.010 0.000 1.082 183 I HN 0.316 nan 8.210 nan 0.000 0.420 184 N N 0.543 119.208 118.700 -0.058 0.000 2.270 184 N HA -0.098 4.642 4.740 -0.000 0.000 0.181 184 N C 1.784 177.232 175.510 -0.102 0.000 1.016 184 N CA 1.311 54.315 53.050 -0.076 0.000 0.870 184 N CB -0.391 38.065 38.487 -0.052 0.000 0.979 184 N HN 0.298 nan 8.380 nan 0.000 0.431 185 T N 0.851 115.353 114.554 -0.088 0.000 2.746 185 T HA -0.044 4.306 4.350 -0.000 0.000 0.267 185 T C 2.151 176.772 174.700 -0.132 0.000 1.039 185 T CA 0.822 62.863 62.100 -0.099 0.000 1.142 185 T CB -0.262 68.563 68.868 -0.073 0.000 0.866 185 T HN -0.028 nan 8.240 nan 0.000 0.444 186 V N 0.735 120.569 119.914 -0.132 0.000 2.427 186 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 186 V C 2.804 178.793 176.094 -0.175 0.000 1.051 186 V CA 1.214 63.425 62.300 -0.149 0.000 1.048 186 V CB -0.734 30.996 31.823 -0.155 0.000 0.666 186 V HN 0.608 nan 8.190 nan 0.000 0.456 187 C N 0.247 119.439 119.300 -0.180 0.000 2.432 187 C HA -0.145 4.315 4.460 -0.000 0.000 0.277 187 C C 2.527 177.313 174.990 -0.339 0.000 1.249 187 C CA 1.138 60.020 59.018 -0.227 0.000 1.725 187 C CB -1.007 26.613 27.740 -0.201 0.000 2.028 187 C HN 0.609 nan 8.230 nan 0.000 0.477 188 D N 0.221 120.428 120.400 -0.322 0.000 2.144 188 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 188 D C 2.082 178.041 176.300 -0.568 0.000 0.984 188 D CA 1.124 54.886 54.000 -0.397 0.000 0.834 188 D CB -0.452 40.200 40.800 -0.247 0.000 0.955 188 D HN 0.643 nan 8.370 nan 0.000 0.465 189 E N -0.030 119.924 120.200 -0.409 0.000 2.072 189 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 189 E C 1.648 178.018 176.600 -0.383 0.000 0.982 189 E CA 0.483 56.651 56.400 -0.387 0.000 0.803 189 E CB 0.045 29.622 29.700 -0.205 0.000 0.755 189 E HN 0.216 nan 8.360 nan 0.000 0.453 190 L N -0.069 121.002 121.223 -0.253 0.000 2.591 190 L HA 0.067 4.407 4.340 -0.000 0.000 0.228 190 L C -0.191 176.703 176.870 0.039 0.000 1.133 190 L CA -0.066 54.731 54.840 -0.073 0.000 0.880 190 L CB -0.052 41.969 42.059 -0.064 0.000 1.033 190 L HN 0.248 nan 8.230 nan 0.000 0.450 191 Y N -0.992 119.227 120.300 -0.136 0.000 3.389 191 Y HA -0.226 4.325 4.550 0.000 0.000 0.213 191 Y C 0.347 176.084 175.900 -0.272 0.000 1.272 191 Y CA -0.053 57.943 58.100 -0.174 0.000 1.444 191 Y CB -2.372 36.144 38.460 0.095 0.000 1.445 191 Y HN 0.130 nan 8.280 nan 0.000 0.583 192 I N 0.910 121.292 120.570 -0.315 0.000 2.325 192 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 192 I C -0.101 175.762 176.117 -0.424 0.000 1.019 192 I CA -0.388 60.784 61.300 -0.212 0.000 1.302 192 I CB 0.526 38.447 38.000 -0.132 0.000 1.401 192 I HN 0.054 nan 8.210 nan 0.000 0.485 193 Y N 4.755 125.077 120.300 0.037 0.000 2.350 193 Y HA 0.387 4.937 4.550 0.000 0.000 0.338 193 Y C -0.049 175.864 175.900 0.023 0.000 0.961 193 Y CA -0.794 57.323 58.100 0.029 0.000 1.100 193 Y CB 1.488 39.971 38.460 0.038 0.000 1.179 193 Y HN 0.447 nan 8.280 nan 0.000 0.454 194 C N 2.731 122.113 119.300 0.136 0.000 2.369 194 C HA 0.585 5.045 4.460 -0.000 0.000 0.358 194 C C 0.775 175.817 174.990 0.087 0.000 1.274 194 C CA -0.840 58.230 59.018 0.088 0.000 1.935 194 C CB -0.252 27.518 27.740 0.051 0.000 2.431 194 C HN 0.963 nan 8.230 nan 0.000 0.545 195 S N 3.084 118.826 115.700 0.069 0.000 2.686 195 S HA 0.600 5.070 4.470 -0.000 0.000 0.270 195 S C -0.421 174.201 174.600 0.037 0.000 1.194 195 S CA -0.563 57.666 58.200 0.048 0.000 0.990 195 S CB 0.714 63.936 63.200 0.036 0.000 1.029 195 S HN 0.822 nan 8.310 nan 0.000 0.560 196 R N -0.793 119.719 120.500 0.020 0.000 2.562 196 R HA 0.531 4.871 4.340 -0.000 0.000 0.298 196 R C -1.060 175.235 176.300 -0.009 0.000 0.961 196 R CA -0.650 55.457 56.100 0.012 0.000 0.881 196 R CB 0.930 31.235 30.300 0.009 0.000 1.159 196 R HN 0.819 nan 8.270 nan 0.000 0.450 197 C N 3.120 122.416 119.300 -0.007 0.000 2.634 197 C HA 0.117 4.577 4.460 -0.000 0.000 0.417 197 C C 1.115 176.066 174.990 -0.064 0.000 1.334 197 C CA -0.118 58.872 59.018 -0.047 0.000 1.829 197 C CB -0.102 27.633 27.740 -0.008 0.000 2.665 197 C HN 0.870 nan 8.230 nan 0.000 0.614 198 T N 1.399 115.883 114.554 -0.117 0.000 2.766 198 T HA 0.101 4.451 4.350 -0.000 0.000 0.295 198 T C 1.231 175.892 174.700 -0.065 0.000 1.024 198 T CA -0.188 61.857 62.100 -0.092 0.000 1.018 198 T CB 0.606 69.401 68.868 -0.121 0.000 1.002 198 T HN 0.644 nan 8.240 nan 0.000 0.532 199 S N 0.699 116.374 115.700 -0.041 0.000 2.365 199 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 199 S C 1.726 176.327 174.600 0.002 0.000 1.039 199 S CA 1.619 59.811 58.200 -0.013 0.000 1.033 199 S CB -0.655 62.535 63.200 -0.018 0.000 0.887 199 S HN 0.793 nan 8.310 nan 0.000 0.447 200 D N 0.904 121.287 120.400 -0.029 0.000 2.144 200 D HA -0.063 4.577 4.640 -0.000 0.000 0.200 200 D C 2.183 178.483 176.300 -0.000 0.000 0.978 200 D CA 0.870 54.865 54.000 -0.008 0.000 0.833 200 D CB -0.370 40.407 40.800 -0.038 0.000 0.961 200 D HN 0.474 nan 8.370 nan 0.000 0.470 201 Q N -0.102 119.621 119.800 -0.130 0.000 2.050 201 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 201 Q C 2.230 178.270 176.000 0.066 0.000 0.980 201 Q CA 0.608 56.264 55.803 -0.244 0.000 0.840 201 Q CB -0.138 28.195 28.738 -0.675 0.000 0.898 201 Q HN 0.163 nan 8.270 nan 0.000 0.424 202 L N 0.278 121.520 121.223 0.032 0.000 2.042 202 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 202 L C 2.333 179.226 176.870 0.039 0.000 1.076 202 L CA 1.917 56.788 54.840 0.050 0.000 0.749 202 L CB -0.614 41.464 42.059 0.030 0.000 0.893 202 L HN 0.343 nan 8.230 nan 0.000 0.432 203 H N -0.757 118.303 119.070 -0.015 0.000 2.389 203 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 203 H C 2.297 177.601 175.328 -0.040 0.000 1.081 203 H CA 2.070 58.098 56.048 -0.034 0.000 1.345 203 H CB 0.164 29.931 29.762 0.008 0.000 1.393 203 H HN 0.506 nan 8.280 nan 0.000 0.520 204 I N 0.536 121.155 120.570 0.081 0.000 2.546 204 I HA -0.211 3.959 4.170 -0.000 0.000 0.255 204 I C 2.037 178.133 176.117 -0.034 0.000 1.163 204 I CA 0.480 61.814 61.300 0.056 0.000 1.457 204 I CB -0.023 38.083 38.000 0.177 0.000 1.092 204 I HN 0.194 nan 8.210 nan 0.000 0.434 205 L N 0.478 121.695 121.223 -0.011 0.000 2.131 205 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 205 L C 2.417 179.159 176.870 -0.213 0.000 1.092 205 L CA 1.357 56.152 54.840 -0.075 0.000 0.759 205 L CB -0.462 41.592 42.059 -0.009 0.000 0.903 205 L HN 0.170 nan 8.230 nan 0.000 0.435 206 K N -0.646 119.517 120.400 -0.396 0.000 2.007 206 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 206 K C 2.041 178.248 176.600 -0.657 0.000 1.047 206 K CA 0.972 56.783 56.287 -0.793 0.000 0.937 206 K CB -0.219 31.427 32.500 -1.424 0.000 0.718 206 K HN 0.016 nan 8.250 nan 0.000 0.438 207 V N 1.948 121.594 119.914 -0.446 0.000 2.343 207 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 207 V C 1.861 177.942 176.094 -0.021 0.000 1.051 207 V CA 1.549 63.798 62.300 -0.085 0.000 1.036 207 V CB -0.390 31.410 31.823 -0.037 0.000 0.654 207 V HN 0.290 nan 8.190 nan 0.000 0.451 208 L N 0.396 121.582 121.223 -0.063 0.000 2.645 208 L HA 0.303 4.643 4.340 -0.000 0.000 0.234 208 L C 1.638 178.481 176.870 -0.044 0.000 1.165 208 L CA 0.726 55.544 54.840 -0.036 0.000 0.944 208 L CB -0.595 41.438 42.059 -0.043 0.000 1.149 208 L HN 0.557 nan 8.230 nan 0.000 0.446 209 G N -0.254 108.514 108.800 -0.053 0.000 2.159 209 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.256 209 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.256 209 G C 0.804 175.675 174.900 -0.048 0.000 0.977 209 G CA 0.295 45.379 45.100 -0.026 0.000 0.652 209 G HN 0.219 nan 8.290 nan 0.000 0.531 210 I N -0.101 120.420 120.570 -0.082 0.000 2.339 210 I HA 0.274 4.444 4.170 -0.000 0.000 0.245 210 I C 1.756 177.830 176.117 -0.071 0.000 1.096 210 I CA 0.942 62.199 61.300 -0.072 0.000 1.408 210 I CB -0.871 37.079 38.000 -0.084 0.000 1.092 210 I HN 0.192 nan 8.210 nan 0.000 0.423 211 L N 2.085 123.241 121.223 -0.111 0.000 2.334 211 L HA 0.366 4.706 4.340 -0.000 0.000 0.272 211 L C -2.209 174.585 176.870 -0.126 0.000 1.020 211 L CA -1.754 53.024 54.840 -0.104 0.000 0.812 211 L CB 1.447 43.438 42.059 -0.112 0.000 1.264 211 L HN -0.059 nan 8.230 nan 0.000 0.439 212 P HA 0.059 nan 4.420 nan 0.000 0.271 212 P C 0.319 177.610 177.300 -0.014 0.000 1.218 212 P CA -0.132 62.973 63.100 0.007 0.000 0.780 212 P CB 0.594 32.315 31.700 0.034 0.000 0.901 213 F N 1.208 121.149 119.950 -0.015 0.000 2.365 213 F HA -0.133 4.394 4.527 0.000 0.000 0.300 213 F C 1.923 177.726 175.800 0.004 0.000 1.090 213 F CA 1.305 59.296 58.000 -0.015 0.000 1.408 213 F CB -0.540 38.450 39.000 -0.016 0.000 1.060 213 F HN 0.282 nan 8.300 nan 0.000 0.534 214 N N 0.491 119.284 118.700 0.155 0.000 2.457 214 N HA 0.022 4.762 4.740 -0.000 0.000 0.180 214 N C 0.684 176.228 175.510 0.057 0.000 1.050 214 N CA 0.633 53.741 53.050 0.097 0.000 0.906 214 N CB -0.476 38.055 38.487 0.073 0.000 0.968 214 N HN 0.044 nan 8.380 nan 0.000 0.445 215 A N 2.409 125.247 122.820 0.030 0.000 2.558 215 A HA 0.012 4.332 4.320 -0.000 0.000 0.262 215 A C -0.871 176.724 177.584 0.020 0.000 1.049 215 A CA -0.582 51.462 52.037 0.011 0.000 0.804 215 A CB 0.149 19.138 19.000 -0.018 0.000 0.957 215 A HN 0.153 nan 8.150 nan 0.000 0.520 216 P HA -0.021 nan 4.420 nan 0.000 0.222 216 P C 0.369 177.682 177.300 0.022 0.000 1.153 216 P CA 1.471 64.586 63.100 0.026 0.000 0.798 216 P CB 0.091 31.806 31.700 0.024 0.000 0.796 217 S N -2.225 113.485 115.700 0.017 0.000 2.661 217 S HA 0.551 5.021 4.470 -0.000 0.000 0.268 217 S C -1.629 172.981 174.600 0.016 0.000 1.162 217 S CA -0.719 57.491 58.200 0.016 0.000 0.817 217 S CB 1.517 64.726 63.200 0.015 0.000 1.141 217 S HN 0.164 nan 8.310 nan 0.000 0.477 218 C N 0.926 120.238 119.300 0.020 0.000 2.989 218 C HA 0.771 5.231 4.460 -0.000 0.000 0.397 218 C C 0.526 175.538 174.990 0.036 0.000 1.022 218 C CA 0.478 59.513 59.018 0.028 0.000 1.232 218 C CB 0.409 28.171 27.740 0.036 0.000 1.638 218 C HN 1.473 nan 8.230 nan 0.000 0.534 219 G N 4.137 112.959 108.800 0.036 0.000 2.507 219 G HA2 0.633 4.593 3.960 -0.000 0.000 0.271 219 G HA3 0.633 4.593 3.960 -0.000 0.000 0.271 219 G C -1.150 173.784 174.900 0.056 0.000 1.189 219 G CA -0.361 44.763 45.100 0.041 0.000 0.859 219 G HN 0.876 nan 8.290 nan 0.000 0.542 220 L N 0.728 121.987 121.223 0.060 0.000 2.386 220 L HA 0.574 4.914 4.340 -0.000 0.000 0.271 220 L C -0.537 176.370 176.870 0.062 0.000 0.993 220 L CA -0.740 54.145 54.840 0.075 0.000 0.819 220 L CB 2.334 44.452 42.059 0.098 0.000 1.294 220 L HN 0.450 nan 8.230 nan 0.000 0.414 221 I N 1.448 122.052 120.570 0.056 0.000 2.569 221 I HA 0.423 4.593 4.170 -0.000 0.000 0.296 221 I C 0.329 176.474 176.117 0.046 0.000 1.028 221 I CA -0.222 61.105 61.300 0.045 0.000 1.082 221 I CB 2.346 40.363 38.000 0.028 0.000 1.264 221 I HN 0.757 nan 8.210 nan 0.000 0.429 222 T N 4.023 118.605 114.554 0.046 0.000 2.898 222 T HA 0.081 4.431 4.350 -0.000 0.000 0.301 222 T C 1.030 175.749 174.700 0.030 0.000 1.049 222 T CA -0.528 61.597 62.100 0.043 0.000 1.095 222 T CB 1.237 70.131 68.868 0.044 0.000 0.976 222 T HN 0.621 nan 8.240 nan 0.000 0.539 223 L N 2.576 123.815 121.223 0.027 0.000 2.012 223 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 223 L C 2.587 179.466 176.870 0.014 0.000 1.073 223 L CA 2.237 57.088 54.840 0.017 0.000 0.748 223 L CB -1.612 40.455 42.059 0.015 0.000 0.891 223 L HN 0.982 nan 8.230 nan 0.000 0.431 224 T N -0.325 114.240 114.554 0.018 0.000 2.622 224 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 224 T C 1.550 176.259 174.700 0.014 0.000 1.047 224 T CA 1.696 63.806 62.100 0.016 0.000 1.159 224 T CB -0.431 68.449 68.868 0.021 0.000 0.863 224 T HN 0.411 nan 8.240 nan 0.000 0.422 225 D N 1.117 121.529 120.400 0.020 0.000 2.149 225 D HA -0.033 4.607 4.640 -0.000 0.000 0.198 225 D C 2.317 178.616 176.300 -0.002 0.000 0.990 225 D CA 1.198 55.206 54.000 0.013 0.000 0.839 225 D CB -0.419 40.395 40.800 0.024 0.000 0.948 225 D HN 0.410 nan 8.370 nan 0.000 0.460 226 A N 0.709 123.531 122.820 0.003 0.000 1.902 226 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 226 A C 2.135 179.713 177.584 -0.009 0.000 1.181 226 A CA 1.362 53.397 52.037 -0.003 0.000 0.623 226 A CB -0.555 18.448 19.000 0.005 0.000 0.818 226 A HN 0.216 nan 8.150 nan 0.000 0.443 227 Q N -0.807 118.990 119.800 -0.005 0.000 2.119 227 Q HA -0.122 4.218 4.340 -0.000 0.000 0.201 227 Q C 2.345 178.335 176.000 -0.015 0.000 0.972 227 Q CA 1.316 57.115 55.803 -0.007 0.000 0.847 227 Q CB -0.116 28.622 28.738 -0.001 0.000 0.903 227 Q HN 0.628 nan 8.270 nan 0.000 0.433 228 R N 0.163 120.653 120.500 -0.016 0.000 2.073 228 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 228 R C 2.289 178.560 176.300 -0.048 0.000 1.134 228 R CA 1.075 57.161 56.100 -0.024 0.000 0.952 228 R CB -0.443 29.849 30.300 -0.014 0.000 0.850 228 R HN 0.152 nan 8.270 nan 0.000 0.433 229 L N 0.721 121.911 121.223 -0.054 0.000 2.012 229 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 229 L C 2.114 178.919 176.870 -0.108 0.000 1.073 229 L CA 1.747 56.536 54.840 -0.085 0.000 0.748 229 L CB -0.586 41.430 42.059 -0.071 0.000 0.891 229 L HN 0.233 nan 8.230 nan 0.000 0.431 230 C N -0.096 119.162 119.300 -0.070 0.000 2.413 230 C HA -0.152 4.308 4.460 -0.000 0.000 0.276 230 C C 2.587 177.534 174.990 -0.072 0.000 1.236 230 C CA 0.977 59.959 59.018 -0.060 0.000 1.735 230 C CB -1.446 26.285 27.740 -0.014 0.000 2.031 230 C HN 0.651 nan 8.230 nan 0.000 0.474 231 N N 1.413 120.080 118.700 -0.054 0.000 2.036 231 N HA -0.142 4.598 4.740 -0.000 0.000 0.195 231 N C 1.873 177.339 175.510 -0.074 0.000 1.037 231 N CA 2.030 55.052 53.050 -0.047 0.000 0.855 231 N CB -0.793 37.674 38.487 -0.033 0.000 1.033 231 N HN 0.551 nan 8.380 nan 0.000 0.423 232 A N 0.679 123.438 122.820 -0.101 0.000 1.940 232 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 232 A C 2.385 179.856 177.584 -0.188 0.000 1.176 232 A CA 1.100 53.064 52.037 -0.122 0.000 0.631 232 A CB -0.549 18.375 19.000 -0.126 0.000 0.814 232 A HN 0.243 nan 8.150 nan 0.000 0.446 233 L N -1.534 119.504 121.223 -0.307 0.000 2.168 233 L HA 0.075 4.415 4.340 -0.000 0.000 0.203 233 L C 2.366 179.009 176.870 -0.377 0.000 1.078 233 L CA 0.482 54.949 54.840 -0.622 0.000 0.780 233 L CB -0.270 41.065 42.059 -1.208 0.000 0.939 233 L HN 0.295 nan 8.230 nan 0.000 0.451 234 L N -0.751 120.396 121.223 -0.126 0.000 2.249 234 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 234 L C 0.887 177.795 176.870 0.063 0.000 1.090 234 L CA 0.721 55.630 54.840 0.115 0.000 0.802 234 L CB 0.101 42.233 42.059 0.122 0.000 0.947 234 L HN 0.114 nan 8.230 nan 0.000 0.453 235 R N 0.387 120.890 120.500 0.005 0.000 2.681 235 R HA 0.255 4.595 4.340 -0.000 0.000 0.277 235 R C -2.425 173.867 176.300 -0.012 0.000 1.563 235 R CA -1.411 54.692 56.100 0.006 0.000 1.673 235 R CB 0.602 30.905 30.300 0.004 0.000 1.258 235 R HN 0.011 nan 8.270 nan 0.000 0.650 236 P HA 0.127 nan 4.420 nan 0.000 0.274 236 P C -0.420 176.874 177.300 -0.010 0.000 1.231 236 P CA -0.219 62.867 63.100 -0.022 0.000 0.790 236 P CB 1.139 32.827 31.700 -0.020 0.000 0.951 237 R N 0.000 120.492 120.500 -0.013 0.000 2.786 237 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 237 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 237 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 237 R HN 0.000 nan 8.270 nan 0.000 0.535