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 1a08_1_A DATA FIRST_RESID 145 DATA SEQUENCE SIQAEEWYFG KITRRESERL LLNAENPRGT FLVRESETTK GAYCLSVSDF DATA SEQUENCE DNAKGLNVKH YKIRKLDSGG FYITSRTQFN SLQQLVAYYS KHADGLCHRL DATA SEQUENCE TTVCP 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 145 S HA 0.000 nan 4.470 nan 0.000 0.327 145 S C 0.000 174.489 174.600 -0.184 0.000 1.055 145 S CA 0.000 58.138 58.200 -0.104 0.000 1.107 145 S CB 0.000 63.151 63.200 -0.083 0.000 0.593 146 I N 6.765 127.180 120.570 -0.259 0.000 2.454 146 I HA -0.248 nan 4.170 nan 0.000 0.254 146 I C 0.464 176.328 176.117 -0.423 0.000 1.156 146 I CA 1.357 62.368 61.300 -0.481 0.000 1.433 146 I CB 0.294 37.904 38.000 -0.650 0.000 1.082 146 I HN 0.655 8.740 8.210 -0.209 0.000 0.432 147 Q N -0.424 119.258 119.800 -0.196 0.000 2.135 147 Q HA -0.292 nan 4.340 nan 0.000 0.204 147 Q C 1.150 177.117 176.000 -0.055 0.000 0.981 147 Q CA 2.541 58.333 55.803 -0.019 0.000 0.856 147 Q CB -0.960 27.776 28.738 -0.003 0.000 0.902 147 Q HN -0.276 7.849 8.270 -0.169 0.043 0.425 148 A N -3.070 119.670 122.820 -0.133 0.000 2.251 148 A HA -0.018 nan 4.320 nan 0.000 0.209 148 A C 0.003 177.449 177.584 -0.230 0.000 1.187 148 A CA -0.128 51.818 52.037 -0.152 0.000 0.823 148 A CB 0.494 19.420 19.000 -0.124 0.000 0.846 148 A HN -0.611 7.429 8.150 -0.147 0.022 0.486 149 E N -0.457 119.529 120.200 -0.357 0.000 2.344 149 E HA -0.034 nan 4.350 nan 0.000 0.270 149 E C 0.962 177.254 176.600 -0.512 0.000 1.021 149 E CA -0.026 56.010 56.400 -0.607 0.000 0.887 149 E CB 0.353 29.305 29.700 -1.245 0.000 0.997 149 E HN -0.480 7.487 8.360 -0.345 0.186 0.429 150 E N 6.995 126.944 120.200 -0.417 0.000 2.153 150 E HA -0.227 nan 4.350 nan 0.000 0.194 150 E C -0.164 176.409 176.600 -0.044 0.000 0.988 150 E CA 2.630 58.908 56.400 -0.202 0.000 0.811 150 E CB -0.055 29.602 29.700 -0.072 0.000 0.746 150 E HN 0.604 8.703 8.360 -0.435 0.000 0.466 151 W N -8.245 113.119 121.300 0.106 0.000 3.211 151 W HA 0.100 nan 4.660 nan 0.000 0.292 151 W C -1.298 175.438 176.519 0.362 0.000 1.268 151 W CA -1.983 55.464 57.345 0.170 0.000 1.702 151 W CB 0.379 29.917 29.460 0.131 0.000 1.092 151 W HN -0.596 7.169 8.180 -0.627 0.039 0.643 152 Y N 0.951 121.292 120.300 0.067 0.000 2.327 152 Y HA 0.031 nan 4.550 nan 0.000 0.336 152 Y C -1.214 174.714 175.900 0.046 0.000 1.035 152 Y CA -0.021 58.158 58.100 0.132 0.000 1.165 152 Y CB 0.964 39.256 38.460 -0.280 0.000 1.181 152 Y HN -0.554 7.420 8.280 -0.201 0.185 0.494 153 F N 6.877 126.544 119.950 -0.472 0.000 2.668 153 F HA 0.190 nan 4.527 nan 0.000 0.301 153 F C 0.153 175.678 175.800 -0.458 0.000 1.106 153 F CA -0.755 57.030 58.000 -0.358 0.000 1.289 153 F CB 0.330 39.232 39.000 -0.164 0.000 1.006 153 F HN 0.839 9.092 8.300 -0.078 0.000 0.535 154 G N 0.794 109.077 108.800 -0.862 0.000 2.629 154 G HA2 -0.557 nan 3.960 nan 0.000 0.313 154 G HA3 -0.557 nan 3.960 nan 0.000 0.313 154 G C -0.034 174.771 174.900 -0.159 0.000 1.217 154 G CA 1.232 46.046 45.100 -0.477 0.000 0.994 154 G HN -0.351 6.745 8.290 -1.890 0.059 0.549 155 K N 3.257 123.630 120.400 -0.046 0.000 2.469 155 K HA 0.166 nan 4.320 nan 0.000 0.201 155 K C 0.507 177.110 176.600 0.005 0.000 1.028 155 K CA -0.841 55.445 56.287 -0.002 0.000 1.170 155 K CB -0.578 31.931 32.500 0.014 0.000 0.874 155 K HN 0.192 8.417 8.250 -0.042 0.000 0.507 156 I N -2.309 118.270 120.570 0.015 0.000 2.948 156 I HA -0.074 nan 4.170 nan 0.000 0.290 156 I C 0.021 176.150 176.117 0.020 0.000 1.226 156 I CA 0.014 61.333 61.300 0.032 0.000 1.413 156 I CB 0.283 38.325 38.000 0.070 0.000 1.352 156 I HN -0.591 7.568 8.210 0.009 0.056 0.597 157 T N -1.997 112.565 114.554 0.013 0.000 2.754 157 T HA 0.086 nan 4.350 nan 0.000 0.286 157 T C 1.059 175.759 174.700 0.000 0.000 0.997 157 T CA -0.845 61.255 62.100 0.000 0.000 0.982 157 T CB 1.517 70.382 68.868 -0.005 0.000 1.027 157 T HN -0.187 8.063 8.240 0.016 0.000 0.529 158 R N 1.823 122.307 120.500 -0.027 0.000 2.081 158 R HA -0.376 nan 4.340 nan 0.000 0.235 158 R C 1.762 178.058 176.300 -0.006 0.000 1.131 158 R CA 3.864 59.929 56.100 -0.057 0.000 0.960 158 R CB -0.102 30.104 30.300 -0.158 0.000 0.856 158 R HN 0.607 9.282 8.270 -0.037 -0.428 0.436 159 R N -1.798 118.696 120.500 -0.011 0.000 2.075 159 R HA -0.269 nan 4.340 nan 0.000 0.232 159 R C 2.088 178.395 176.300 0.012 0.000 1.126 159 R CA 3.174 59.276 56.100 0.003 0.000 0.963 159 R CB -0.393 29.904 30.300 -0.005 0.000 0.858 159 R HN 0.008 8.266 8.270 -0.021 0.000 0.435 160 E N -1.018 119.188 120.200 0.010 0.000 2.110 160 E HA -0.276 nan 4.350 nan 0.000 0.193 160 E C 2.209 178.808 176.600 -0.003 0.000 0.988 160 E CA 2.703 59.109 56.400 0.009 0.000 0.804 160 E CB -0.485 29.226 29.700 0.018 0.000 0.745 160 E HN -0.252 8.112 8.360 0.007 0.000 0.458 161 S N -0.394 115.309 115.700 0.004 0.000 2.356 161 S HA -0.369 nan 4.470 nan 0.000 0.223 161 S C 2.211 176.794 174.600 -0.028 0.000 1.032 161 S CA 3.426 61.607 58.200 -0.032 0.000 1.005 161 S CB -0.173 63.047 63.200 0.034 0.000 0.867 161 S HN -0.101 8.223 8.310 0.023 0.000 0.449 162 E N 2.186 122.407 120.200 0.034 0.000 2.110 162 E HA -0.365 nan 4.350 nan 0.000 0.193 162 E C 2.172 178.764 176.600 -0.013 0.000 0.988 162 E CA 2.827 59.239 56.400 0.020 0.000 0.804 162 E CB -0.334 29.407 29.700 0.068 0.000 0.745 162 E HN -0.612 7.789 8.360 0.068 0.000 0.458 163 R N -0.119 120.374 120.500 -0.012 0.000 2.081 163 R HA -0.263 nan 4.340 nan 0.000 0.235 163 R C 2.123 178.403 176.300 -0.032 0.000 1.131 163 R CA 3.063 59.153 56.100 -0.016 0.000 0.960 163 R CB -0.163 30.133 30.300 -0.007 0.000 0.856 163 R HN -0.603 7.649 8.270 -0.002 0.017 0.436 164 L N -1.922 119.269 121.223 -0.054 0.000 2.072 164 L HA -0.266 nan 4.340 nan 0.000 0.205 164 L C 1.918 178.729 176.870 -0.099 0.000 1.079 164 L CA 2.612 57.403 54.840 -0.081 0.000 0.752 164 L CB 0.436 42.410 42.059 -0.142 0.000 0.906 164 L HN -0.484 7.621 8.230 -0.054 0.093 0.436 165 L N -3.829 117.328 121.223 -0.110 0.000 2.240 165 L HA -0.142 nan 4.340 nan 0.000 0.211 165 L C 0.537 177.369 176.870 -0.064 0.000 1.106 165 L CA 1.700 56.479 54.840 -0.102 0.000 0.793 165 L CB 0.671 42.661 42.059 -0.115 0.000 0.927 165 L HN -0.393 7.701 8.230 -0.107 0.073 0.446 166 L N -1.423 119.771 121.223 -0.047 0.000 2.404 166 L HA -0.066 nan 4.340 nan 0.000 0.277 166 L C -1.411 175.437 176.870 -0.037 0.000 1.184 166 L CA -0.074 54.746 54.840 -0.034 0.000 1.013 166 L CB -1.965 40.083 42.059 -0.019 0.000 1.318 166 L HN -0.313 7.890 8.230 -0.045 0.000 0.435 167 N N 2.361 121.034 118.700 -0.046 0.000 2.431 167 N HA 0.117 nan 4.740 nan 0.000 0.275 167 N C 0.041 175.516 175.510 -0.060 0.000 1.091 167 N CA 0.077 53.099 53.050 -0.047 0.000 0.922 167 N CB 3.353 41.816 38.487 -0.041 0.000 1.666 167 N HN -0.517 7.834 8.380 -0.048 0.000 0.484 168 A N 5.840 128.620 122.820 -0.066 0.000 1.958 168 A HA -0.296 nan 4.320 nan 0.000 0.221 168 A C 0.851 178.393 177.584 -0.071 0.000 1.178 168 A CA 2.786 54.774 52.037 -0.082 0.000 0.642 168 A CB -0.245 18.711 19.000 -0.073 0.000 0.816 168 A HN 0.609 8.724 8.150 -0.059 0.000 0.453 169 E N -2.324 117.845 120.200 -0.052 0.000 2.409 169 E HA -0.176 nan 4.350 nan 0.000 0.198 169 E C 0.239 176.816 176.600 -0.039 0.000 1.024 169 E CA 0.433 56.808 56.400 -0.041 0.000 0.861 169 E CB 0.140 29.822 29.700 -0.030 0.000 0.788 169 E HN -0.228 8.390 8.360 -0.047 -0.286 0.521 170 N N -0.158 118.514 118.700 -0.047 0.000 2.425 170 N HA 0.337 nan 4.740 nan 0.000 0.268 170 N C -2.243 173.240 175.510 -0.046 0.000 0.991 170 N CA -2.536 50.489 53.050 -0.043 0.000 0.931 170 N CB 0.501 38.959 38.487 -0.048 0.000 1.130 170 N HN -0.391 7.777 8.380 -0.054 0.179 0.493 171 P HA -0.061 nan 4.420 nan 0.000 0.270 171 P C -0.889 176.361 177.300 -0.084 0.000 1.227 171 P CA 0.066 63.136 63.100 -0.049 0.000 0.788 171 P CB 0.887 32.571 31.700 -0.027 0.000 0.926 172 R N 0.134 120.537 120.500 -0.162 0.000 2.442 172 R HA -0.127 nan 4.340 nan 0.000 0.291 172 R C 0.387 176.454 176.300 -0.388 0.000 1.069 172 R CA 0.394 56.343 56.100 -0.252 0.000 1.022 172 R CB -0.857 29.239 30.300 -0.340 0.000 0.976 172 R HN 0.189 8.368 8.270 -0.152 0.000 0.443 173 G N 4.322 113.037 108.800 -0.142 0.000 2.144 173 G HA2 -0.332 nan 3.960 nan 0.000 0.218 173 G HA3 -0.332 nan 3.960 nan 0.000 0.218 173 G C -0.184 174.811 174.900 0.159 0.000 0.988 173 G CA -0.230 44.903 45.100 0.055 0.000 0.659 173 G HN 0.433 8.577 8.290 -0.063 0.108 0.522 174 T N 4.241 118.847 114.554 0.087 0.000 2.907 174 T HA 0.696 nan 4.350 nan 0.000 0.298 174 T C -1.523 173.247 174.700 0.117 0.000 1.017 174 T CA 1.997 64.144 62.100 0.078 0.000 1.118 174 T CB 0.223 69.081 68.868 -0.017 0.000 0.948 174 T HN -0.595 7.609 8.240 0.017 0.046 0.531 175 F N 0.921 120.848 119.950 -0.038 0.000 2.745 175 F HA 1.122 nan 4.527 nan 0.000 0.316 175 F C -3.388 172.381 175.800 -0.052 0.000 1.155 175 F CA -2.176 55.792 58.000 -0.054 0.000 0.937 175 F CB 3.133 42.106 39.000 -0.044 0.000 1.361 175 F HN 0.196 8.267 8.300 -0.382 0.000 0.472 176 L N -6.892 114.248 121.223 -0.138 0.000 2.568 176 L HA 0.787 nan 4.340 nan 0.000 0.257 176 L C -2.252 174.773 176.870 0.260 0.000 1.024 176 L CA -1.125 53.644 54.840 -0.117 0.000 0.854 176 L CB 3.126 44.853 42.059 -0.553 0.000 1.460 176 L HN 0.201 8.508 8.230 0.128 0.000 0.409 177 V N -0.158 120.026 119.914 0.449 0.000 2.495 177 V HA 0.774 nan 4.120 nan 0.000 0.298 177 V C -1.707 174.613 176.094 0.376 0.000 1.031 177 V CA -1.082 61.496 62.300 0.464 0.000 0.871 177 V CB 1.531 33.716 31.823 0.603 0.000 0.988 177 V HN 0.734 9.291 8.190 0.611 0.000 0.432 178 R N 3.822 124.506 120.500 0.306 0.000 2.855 178 R HA 0.858 nan 4.340 nan 0.000 0.266 178 R C -1.473 175.023 176.300 0.327 0.000 1.034 178 R CA -2.644 53.550 56.100 0.156 0.000 0.944 178 R CB 3.135 33.488 30.300 0.087 0.000 1.219 178 R HN 0.823 9.293 8.270 0.333 0.000 0.474 179 E N -0.390 119.938 120.200 0.213 0.000 2.383 179 E HA -0.030 nan 4.350 nan 0.000 0.264 179 E C -0.883 175.733 176.600 0.027 0.000 1.050 179 E CA 0.470 56.925 56.400 0.091 0.000 0.896 179 E CB 0.964 30.686 29.700 0.037 0.000 0.982 179 E HN -0.031 8.273 8.360 0.091 0.111 0.424 180 S N 2.463 118.132 115.700 -0.052 0.000 2.528 180 S HA -0.055 nan 4.470 nan 0.000 0.277 180 S C 0.546 175.124 174.600 -0.037 0.000 1.297 180 S CA -0.224 57.958 58.200 -0.030 0.000 1.052 180 S CB 0.721 63.890 63.200 -0.050 0.000 0.917 180 S HN 0.211 8.332 8.310 -0.168 0.087 0.492 181 E N 6.205 126.389 120.200 -0.028 0.000 2.107 181 E HA -0.108 nan 4.350 nan 0.000 0.191 181 E C 0.899 177.482 176.600 -0.029 0.000 0.982 181 E CA 2.333 58.717 56.400 -0.027 0.000 0.809 181 E CB -0.017 29.666 29.700 -0.029 0.000 0.756 181 E HN 0.622 8.966 8.360 -0.027 0.000 0.459 182 T N -0.835 113.699 114.554 -0.034 0.000 3.010 182 T HA 0.114 nan 4.350 nan 0.000 0.252 182 T C -0.175 174.508 174.700 -0.027 0.000 1.047 182 T CA 1.219 63.301 62.100 -0.030 0.000 1.140 182 T CB 1.059 69.905 68.868 -0.037 0.000 0.885 182 T HN -0.128 8.057 8.240 -0.038 0.032 0.464 183 T N 6.040 120.575 114.554 -0.031 0.000 2.801 183 T HA 0.239 nan 4.350 nan 0.000 0.306 183 T C -1.192 173.480 174.700 -0.046 0.000 1.020 183 T CA -0.193 61.890 62.100 -0.029 0.000 0.948 183 T CB 0.182 69.035 68.868 -0.024 0.000 0.962 183 T HN -0.326 7.893 8.240 -0.035 0.000 0.465 184 K N 5.659 126.037 120.400 -0.036 0.000 2.326 184 K HA 0.184 nan 4.320 nan 0.000 0.275 184 K C 0.705 177.274 176.600 -0.052 0.000 1.018 184 K CA 0.392 56.653 56.287 -0.043 0.000 0.962 184 K CB -0.089 32.398 32.500 -0.022 0.000 0.953 184 K HN 0.436 8.671 8.250 -0.025 0.000 0.475 185 G N 1.273 110.025 108.800 -0.080 0.000 2.179 185 G HA2 -0.271 nan 3.960 nan 0.000 0.260 185 G HA3 -0.271 nan 3.960 nan 0.000 0.260 185 G C -1.067 173.743 174.900 -0.150 0.000 0.977 185 G CA 0.040 45.092 45.100 -0.080 0.000 0.641 185 G HN 0.577 8.814 8.290 -0.087 0.000 0.533 186 A N -1.364 121.334 122.820 -0.205 0.000 2.313 186 A HA 0.774 nan 4.320 nan 0.000 0.323 186 A C -1.910 175.415 177.584 -0.432 0.000 1.133 186 A CA -1.352 50.575 52.037 -0.183 0.000 0.847 186 A CB 2.322 21.292 19.000 -0.050 0.000 1.308 186 A HN -0.644 7.351 8.150 -0.171 0.052 0.475 187 Y N -2.953 117.432 120.300 0.143 0.000 2.753 187 Y HA 0.827 nan 4.550 nan 0.000 0.324 187 Y C -1.217 174.763 175.900 0.134 0.000 1.147 187 Y CA -1.514 56.685 58.100 0.164 0.000 1.173 187 Y CB 4.527 43.102 38.460 0.192 0.000 1.361 187 Y HN 0.089 8.494 8.280 0.210 0.000 0.545 188 C N -1.043 118.465 119.300 0.348 0.000 2.931 188 C HA 0.518 nan 4.460 nan 0.000 0.370 188 C C -2.407 172.738 174.990 0.258 0.000 1.071 188 C CA -0.838 58.332 59.018 0.252 0.000 1.266 188 C CB 2.481 30.338 27.740 0.196 0.000 1.691 188 C HN 0.393 8.896 8.230 0.454 0.000 0.511 189 L N 7.739 129.099 121.223 0.228 0.000 2.255 189 L HA 0.610 nan 4.340 nan 0.000 0.289 189 L C -2.218 174.784 176.870 0.220 0.000 1.046 189 L CA -1.106 53.852 54.840 0.197 0.000 0.816 189 L CB 1.681 43.789 42.059 0.082 0.000 1.197 189 L HN 0.514 8.885 8.230 0.235 0.000 0.427 190 S N 8.364 124.157 115.700 0.155 0.000 2.433 190 S HA 0.566 nan 4.470 nan 0.000 0.310 190 S C -1.772 172.844 174.600 0.027 0.000 1.097 190 S CA -0.366 57.829 58.200 -0.008 0.000 1.103 190 S CB 1.147 64.324 63.200 -0.038 0.000 0.992 190 S HN 0.305 8.720 8.310 0.176 0.000 0.469 191 V N 5.256 125.179 119.914 0.015 0.000 2.540 191 V HA 0.632 nan 4.120 nan 0.000 0.302 191 V C -0.981 175.119 176.094 0.010 0.000 1.035 191 V CA -2.161 60.189 62.300 0.083 0.000 0.873 191 V CB 2.630 34.544 31.823 0.152 0.000 0.992 191 V HN 0.365 8.518 8.190 -0.063 0.000 0.428 192 S N 4.550 120.256 115.700 0.009 0.000 2.565 192 S HA 0.608 nan 4.470 nan 0.000 0.276 192 S C -1.001 173.611 174.600 0.019 0.000 1.326 192 S CA -0.467 57.728 58.200 -0.008 0.000 1.045 192 S CB 1.033 64.221 63.200 -0.021 0.000 0.918 192 S HN 0.644 8.972 8.310 0.030 0.000 0.505 193 D N 3.641 124.064 120.400 0.039 0.000 2.636 193 D HA 0.375 nan 4.640 nan 0.000 0.275 193 D C -2.273 174.116 176.300 0.149 0.000 1.130 193 D CA -1.080 52.959 54.000 0.066 0.000 1.031 193 D CB 3.972 44.807 40.800 0.058 0.000 1.451 193 D HN 0.549 8.939 8.370 0.033 0.000 0.505 194 F N -0.892 119.046 119.950 -0.019 0.000 2.622 194 F HA 0.335 nan 4.527 nan 0.000 0.318 194 F C -2.924 172.876 175.800 0.001 0.000 1.135 194 F CA -1.655 56.337 58.000 -0.015 0.000 1.015 194 F CB 4.112 43.095 39.000 -0.028 0.000 1.275 194 F HN 0.003 8.344 8.300 0.068 0.000 0.457 195 D N 3.046 123.079 120.400 -0.613 0.000 2.879 195 D HA 0.193 nan 4.640 nan 0.000 0.236 195 D C -0.424 175.511 176.300 -0.608 0.000 1.171 195 D CA -1.707 51.896 54.000 -0.662 0.000 0.868 195 D CB 2.789 43.441 40.800 -0.246 0.000 1.598 195 D HN 0.271 8.559 8.370 -0.135 0.000 0.497 196 N N 2.233 120.604 118.700 -0.549 0.000 2.405 196 N HA -0.279 nan 4.740 nan 0.000 0.189 196 N C 0.107 175.657 175.510 0.066 0.000 1.021 196 N CA 2.300 55.321 53.050 -0.048 0.000 0.891 196 N CB -0.452 38.026 38.487 -0.015 0.000 0.955 196 N HN 0.498 8.520 8.380 -0.596 0.000 0.443 197 A N -2.033 120.787 122.820 -0.000 0.000 1.956 197 A HA -0.031 nan 4.320 nan 0.000 0.212 197 A C 0.599 178.208 177.584 0.042 0.000 1.188 197 A CA 1.498 53.548 52.037 0.021 0.000 0.675 197 A CB 0.521 19.517 19.000 -0.006 0.000 0.845 197 A HN 0.055 8.293 8.150 -0.070 -0.130 0.455 198 K N -2.960 117.468 120.400 0.047 0.000 2.360 198 K HA 0.116 nan 4.320 nan 0.000 0.196 198 K C 0.634 177.305 176.600 0.118 0.000 1.049 198 K CA -0.979 55.345 56.287 0.062 0.000 1.049 198 K CB 0.595 33.117 32.500 0.037 0.000 0.881 198 K HN -0.350 8.283 8.250 0.020 -0.371 0.542 199 G N -0.234 108.704 108.800 0.231 0.000 2.512 199 G HA2 -0.355 nan 3.960 nan 0.000 0.254 199 G HA3 -0.355 nan 3.960 nan 0.000 0.254 199 G C -1.568 173.590 174.900 0.431 0.000 1.199 199 G CA -0.348 44.979 45.100 0.379 0.000 0.941 199 G HN -0.060 8.358 8.290 0.213 0.000 0.569 200 L N 2.168 123.517 121.223 0.210 0.000 2.360 200 L HA 0.038 nan 4.340 nan 0.000 0.276 200 L C -0.306 176.622 176.870 0.097 0.000 1.121 200 L CA 0.145 55.071 54.840 0.144 0.000 0.845 200 L CB -0.127 41.945 42.059 0.022 0.000 1.143 200 L HN 0.185 8.475 8.230 0.101 0.000 0.452 201 N N 1.442 120.191 118.700 0.082 0.000 2.455 201 N HA 0.244 nan 4.740 nan 0.000 0.278 201 N C -2.365 173.151 175.510 0.009 0.000 1.291 201 N CA -1.016 52.058 53.050 0.041 0.000 0.780 201 N CB 3.324 41.836 38.487 0.041 0.000 1.520 201 N HN -0.063 8.261 8.380 0.102 0.116 0.486 202 V N -1.111 118.789 119.914 -0.023 0.000 2.628 202 V HA 0.490 nan 4.120 nan 0.000 0.306 202 V C -0.057 175.949 176.094 -0.146 0.000 1.045 202 V CA -1.562 60.673 62.300 -0.107 0.000 0.905 202 V CB 1.535 33.256 31.823 -0.169 0.000 0.997 202 V HN 0.142 8.330 8.190 -0.004 0.000 0.436 203 K N 3.299 123.576 120.400 -0.204 0.000 2.270 203 K HA 0.421 nan 4.320 nan 0.000 0.255 203 K C -1.576 174.776 176.600 -0.413 0.000 0.936 203 K CA -2.561 53.584 56.287 -0.238 0.000 0.809 203 K CB 2.993 35.397 32.500 -0.159 0.000 1.131 203 K HN 0.429 8.579 8.250 -0.167 0.000 0.427 204 H N 1.386 120.257 119.070 -0.331 0.000 2.495 204 H HA 0.592 nan 4.556 nan 0.000 0.348 204 H C -0.630 174.466 175.328 -0.388 0.000 1.113 204 H CA -0.852 55.075 56.048 -0.201 0.000 1.195 204 H CB 2.299 32.002 29.762 -0.099 0.000 1.521 204 H HN 0.261 8.415 8.280 -0.210 0.000 0.509 205 Y N 2.302 122.658 120.300 0.093 0.000 2.338 205 Y HA 0.112 nan 4.550 nan 0.000 0.328 205 Y C -1.342 174.594 175.900 0.060 0.000 0.965 205 Y CA -1.595 56.530 58.100 0.042 0.000 1.208 205 Y CB 1.687 40.127 38.460 -0.034 0.000 1.132 205 Y HN 0.633 9.084 8.280 0.286 0.000 0.469 206 K N 4.784 125.276 120.400 0.154 0.000 2.448 206 K HA 0.016 nan 4.320 nan 0.000 0.278 206 K C -0.824 175.848 176.600 0.120 0.000 1.009 206 K CA 0.314 56.673 56.287 0.119 0.000 0.995 206 K CB 0.500 33.040 32.500 0.066 0.000 0.917 206 K HN 0.384 8.702 8.250 0.114 0.000 0.481 207 I N 7.044 127.705 120.570 0.151 0.000 2.339 207 I HA 0.201 nan 4.170 nan 0.000 0.290 207 I C -0.990 175.197 176.117 0.116 0.000 0.994 207 I CA -0.875 60.520 61.300 0.158 0.000 1.191 207 I CB 0.938 39.099 38.000 0.268 0.000 1.343 207 I HN 0.723 8.924 8.210 0.192 0.124 0.458 208 R N 6.598 126.976 120.500 -0.204 0.000 2.540 208 R HA 0.438 nan 4.340 nan 0.000 0.287 208 R C -1.649 174.563 176.300 -0.147 0.000 0.980 208 R CA -2.201 53.734 56.100 -0.274 0.000 0.966 208 R CB 2.198 32.097 30.300 -0.668 0.000 1.106 208 R HN 0.173 8.177 8.270 -0.443 0.000 0.480 209 K N 2.703 123.093 120.400 -0.017 0.000 2.248 209 K HA 0.168 nan 4.320 nan 0.000 0.281 209 K C -0.569 175.975 176.600 -0.092 0.000 1.054 209 K CA -0.912 55.291 56.287 -0.141 0.000 0.903 209 K CB -0.119 32.381 32.500 -0.001 0.000 1.077 209 K HN 0.226 8.486 8.250 0.016 0.000 0.474 210 L N 6.574 127.733 121.223 -0.107 0.000 2.417 210 L HA 0.051 nan 4.340 nan 0.000 0.268 210 L C 1.736 178.578 176.870 -0.046 0.000 1.158 210 L CA 0.146 54.995 54.840 0.015 0.000 0.819 210 L CB 0.812 42.890 42.059 0.031 0.000 1.112 210 L HN 0.775 8.718 8.230 -0.246 0.139 0.458 211 D N 2.478 122.874 120.400 -0.006 0.000 2.178 211 D HA -0.275 nan 4.640 nan 0.000 0.201 211 D C 0.227 176.515 176.300 -0.021 0.000 0.980 211 D CA 2.882 56.876 54.000 -0.011 0.000 0.842 211 D CB -0.745 40.058 40.800 0.005 0.000 0.948 211 D HN 0.486 8.869 8.370 0.022 0.000 0.472 212 S N -2.214 113.473 115.700 -0.022 0.000 2.603 212 S HA -0.125 nan 4.470 nan 0.000 0.229 212 S C 0.333 174.911 174.600 -0.037 0.000 0.972 212 S CA 0.213 58.399 58.200 -0.023 0.000 0.935 212 S CB 0.071 63.259 63.200 -0.019 0.000 0.769 212 S HN -0.185 8.099 8.310 -0.015 0.017 0.536 213 G N 1.227 109.982 108.800 -0.076 0.000 2.796 213 G HA2 -0.209 nan 3.960 nan 0.000 0.198 213 G HA3 -0.209 nan 3.960 nan 0.000 0.198 213 G C -0.346 174.402 174.900 -0.253 0.000 1.062 213 G CA -0.077 44.957 45.100 -0.111 0.000 0.752 213 G HN -0.298 7.740 8.290 -0.087 0.200 0.487 214 G N 0.704 109.391 108.800 -0.188 0.000 2.583 214 G HA2 0.149 nan 3.960 nan 0.000 0.275 214 G HA3 0.149 nan 3.960 nan 0.000 0.275 214 G C -2.169 172.402 174.900 -0.550 0.000 1.342 214 G CA -0.334 44.657 45.100 -0.183 0.000 1.030 214 G HN -0.365 7.864 8.290 -0.101 0.000 0.520 215 F N -2.350 117.732 119.950 0.220 0.000 2.565 215 F HA 0.779 nan 4.527 nan 0.000 0.313 215 F C -1.594 174.413 175.800 0.346 0.000 1.091 215 F CA -1.118 57.021 58.000 0.232 0.000 0.915 215 F CB 4.312 43.434 39.000 0.203 0.000 1.208 215 F HN 0.169 8.660 8.300 0.317 0.000 0.453 216 Y N -3.683 116.845 120.300 0.379 0.000 2.544 216 Y HA 0.514 nan 4.550 nan 0.000 0.342 216 Y C -2.058 174.012 175.900 0.284 0.000 1.062 216 Y CA -1.394 56.883 58.100 0.295 0.000 1.023 216 Y CB 2.276 40.811 38.460 0.126 0.000 1.308 216 Y HN 0.831 9.156 8.280 0.076 0.000 0.457 217 I N 1.185 122.015 120.570 0.433 0.000 3.194 217 I HA 0.239 nan 4.170 nan 0.000 0.271 217 I C 0.118 176.460 176.117 0.376 0.000 1.150 217 I CA 1.003 62.477 61.300 0.291 0.000 1.440 217 I CB 1.343 39.423 38.000 0.134 0.000 1.276 217 I HN 0.563 9.095 8.210 0.537 0.000 0.457 218 T N -3.874 110.895 114.554 0.357 0.000 2.888 218 T HA 0.425 nan 4.350 nan 0.000 0.288 218 T C -0.232 174.534 174.700 0.111 0.000 1.063 218 T CA -1.532 60.708 62.100 0.234 0.000 1.010 218 T CB 2.569 71.544 68.868 0.178 0.000 1.214 218 T HN -0.447 8.020 8.240 0.377 0.000 0.533 219 S N -2.117 113.588 115.700 0.008 0.000 2.603 219 S HA 0.042 nan 4.470 nan 0.000 0.220 219 S C 0.501 175.048 174.600 -0.088 0.000 0.967 219 S CA 1.202 59.345 58.200 -0.096 0.000 0.920 219 S CB -0.181 62.965 63.200 -0.091 0.000 0.773 219 S HN 0.273 8.605 8.310 0.036 0.000 0.529 220 R N 0.705 121.178 120.500 -0.046 0.000 2.062 220 R HA 0.006 nan 4.340 nan 0.000 0.226 220 R C -0.158 176.050 176.300 -0.153 0.000 1.125 220 R CA 1.460 57.524 56.100 -0.061 0.000 0.966 220 R CB 0.897 31.200 30.300 0.005 0.000 0.861 220 R HN -0.462 7.700 8.270 0.005 0.111 0.433 221 T N -1.114 113.297 114.554 -0.240 0.000 2.900 221 T HA 0.288 nan 4.350 nan 0.000 0.303 221 T C -2.662 171.665 174.700 -0.622 0.000 1.142 221 T CA -0.117 61.664 62.100 -0.531 0.000 1.007 221 T CB 2.984 71.348 68.868 -0.841 0.000 1.156 221 T HN -0.254 7.901 8.240 -0.142 0.000 0.490 222 Q N 0.478 119.789 119.800 -0.815 0.000 2.456 222 Q HA 0.824 nan 4.340 nan 0.000 0.283 222 Q C -2.143 173.359 176.000 -0.830 0.000 1.084 222 Q CA -1.153 54.306 55.803 -0.572 0.000 0.801 222 Q CB 3.459 32.067 28.738 -0.216 0.000 1.434 222 Q HN 0.209 7.997 8.270 -0.803 0.000 0.419 223 F N -2.779 117.212 119.950 0.068 0.000 2.626 223 F HA 0.433 nan 4.527 nan 0.000 0.311 223 F C 0.050 175.949 175.800 0.167 0.000 1.088 223 F CA -1.396 56.646 58.000 0.070 0.000 0.949 223 F CB 4.606 43.641 39.000 0.058 0.000 1.322 223 F HN -0.023 8.405 8.300 0.214 0.000 0.461 224 N N 1.314 120.220 118.700 0.342 0.000 2.412 224 N HA -0.027 nan 4.740 nan 0.000 0.184 224 N C -1.114 174.617 175.510 0.368 0.000 1.101 224 N CA 1.414 54.622 53.050 0.264 0.000 0.881 224 N CB 0.797 39.381 38.487 0.162 0.000 0.969 224 N HN 0.537 9.491 8.380 0.324 -0.380 0.459 225 S N -3.436 112.516 115.700 0.420 0.000 2.611 225 S HA 0.113 nan 4.470 nan 0.000 0.268 225 S C -0.508 174.012 174.600 -0.132 0.000 1.156 225 S CA -0.602 57.756 58.200 0.263 0.000 0.817 225 S CB 1.859 65.141 63.200 0.137 0.000 1.122 225 S HN -1.004 7.499 8.310 0.404 0.050 0.466 226 L N 0.441 121.347 121.223 -0.529 0.000 2.217 226 L HA -0.235 nan 4.340 nan 0.000 0.211 226 L C 1.095 177.760 176.870 -0.341 0.000 1.107 226 L CA 3.251 57.740 54.840 -0.585 0.000 0.783 226 L CB -0.342 41.389 42.059 -0.546 0.000 0.919 226 L HN 0.522 8.453 8.230 -0.499 0.000 0.442 227 Q N -2.461 117.307 119.800 -0.054 0.000 2.119 227 Q HA -0.389 nan 4.340 nan 0.000 0.201 227 Q C 2.262 178.198 176.000 -0.107 0.000 0.972 227 Q CA 3.649 59.490 55.803 0.063 0.000 0.847 227 Q CB -1.203 27.650 28.738 0.193 0.000 0.903 227 Q HN -0.056 8.180 8.270 -0.011 0.027 0.433 228 Q N 0.145 119.880 119.800 -0.108 0.000 2.123 228 Q HA -0.231 nan 4.340 nan 0.000 0.199 228 Q C 2.016 177.748 176.000 -0.446 0.000 0.966 228 Q CA 2.689 58.429 55.803 -0.105 0.000 0.845 228 Q CB 0.029 28.812 28.738 0.076 0.000 0.907 228 Q HN -0.669 7.564 8.270 -0.062 0.000 0.439 229 L N -0.086 120.681 121.223 -0.760 0.000 2.017 229 L HA -0.347 nan 4.340 nan 0.000 0.208 229 L C 1.737 178.203 176.870 -0.674 0.000 1.073 229 L CA 3.307 57.366 54.840 -1.300 0.000 0.745 229 L CB 0.026 41.564 42.059 -0.868 0.000 0.894 229 L HN -0.545 7.316 8.230 -0.498 0.070 0.432 230 V N -1.803 117.750 119.914 -0.603 0.000 2.407 230 V HA -0.525 nan 4.120 nan 0.000 0.248 230 V C 1.702 177.537 176.094 -0.432 0.000 1.055 230 V CA 4.049 65.959 62.300 -0.650 0.000 1.049 230 V CB -1.071 30.127 31.823 -1.042 0.000 0.662 230 V HN 0.230 8.047 8.190 -0.621 0.000 0.455 231 A N -0.784 121.851 122.820 -0.309 0.000 1.873 231 A HA -0.235 nan 4.320 nan 0.000 0.215 231 A C 2.286 179.782 177.584 -0.147 0.000 1.186 231 A CA 2.909 54.841 52.037 -0.176 0.000 0.616 231 A CB -0.648 18.298 19.000 -0.091 0.000 0.823 231 A HN -0.481 7.462 8.150 -0.326 0.011 0.442 232 Y N 0.947 121.062 120.300 -0.307 0.000 2.145 232 Y HA -0.440 nan 4.550 nan 0.000 0.286 232 Y C 1.744 177.490 175.900 -0.257 0.000 1.145 232 Y CA 3.868 61.828 58.100 -0.234 0.000 1.148 232 Y CB 0.269 38.602 38.460 -0.212 0.000 0.981 232 Y HN -0.160 8.017 8.280 -0.171 0.000 0.507 233 Y N -3.837 116.459 120.300 -0.007 0.000 2.509 233 Y HA -0.281 nan 4.550 nan 0.000 0.293 233 Y C 2.266 178.002 175.900 -0.272 0.000 1.133 233 Y CA 2.667 60.699 58.100 -0.113 0.000 1.283 233 Y CB -0.979 37.375 38.460 -0.176 0.000 1.001 233 Y HN -0.318 7.911 8.280 -0.085 0.000 0.555 234 S N -0.470 115.110 115.700 -0.200 0.000 2.428 234 S HA -0.236 nan 4.470 nan 0.000 0.230 234 S C 0.530 174.974 174.600 -0.259 0.000 1.014 234 S CA 3.716 61.786 58.200 -0.216 0.000 0.957 234 S CB -0.411 62.672 63.200 -0.195 0.000 0.784 234 S HN -0.284 7.769 8.310 -0.211 0.130 0.499 235 K N -1.992 118.162 120.400 -0.410 0.000 2.284 235 K HA -0.017 nan 4.320 nan 0.000 0.198 235 K C 0.292 176.319 176.600 -0.955 0.000 1.048 235 K CA 0.468 56.351 56.287 -0.672 0.000 0.987 235 K CB 1.156 33.143 32.500 -0.855 0.000 0.800 235 K HN -0.572 7.287 8.250 -0.397 0.152 0.486 236 H N -1.680 117.200 119.070 -0.317 0.000 2.947 236 H HA 0.148 nan 4.556 nan 0.000 0.354 236 H C -1.220 174.057 175.328 -0.086 0.000 1.085 236 H CA -0.608 55.286 56.048 -0.256 0.000 1.253 236 H CB 2.246 31.770 29.762 -0.397 0.000 1.757 236 H HN -0.272 7.628 8.280 -0.485 0.089 0.523 237 A N 3.282 126.144 122.820 0.071 0.000 1.968 237 A HA -0.207 nan 4.320 nan 0.000 0.217 237 A C -0.250 177.469 177.584 0.225 0.000 1.169 237 A CA 1.401 53.496 52.037 0.097 0.000 0.638 237 A CB 0.636 19.617 19.000 -0.031 0.000 0.812 237 A HN 0.456 8.616 8.150 0.017 0.000 0.446 238 D N -5.109 115.419 120.400 0.215 0.000 2.706 238 D HA -0.331 nan 4.640 nan 0.000 0.230 238 D C -0.178 176.241 176.300 0.200 0.000 1.184 238 D CA 1.125 55.269 54.000 0.240 0.000 0.628 238 D CB -1.603 39.437 40.800 0.400 0.000 1.019 238 D HN 0.267 8.728 8.370 0.150 0.000 0.415 239 G N -6.341 102.520 108.800 0.101 0.000 2.436 239 G HA2 -0.278 nan 3.960 nan 0.000 0.204 239 G HA3 -0.278 nan 3.960 nan 0.000 0.204 239 G C -0.851 174.060 174.900 0.018 0.000 1.026 239 G CA -0.452 44.691 45.100 0.072 0.000 0.658 239 G HN -0.271 8.065 8.290 0.077 0.000 0.499 240 L N 1.389 122.541 121.223 -0.117 0.000 2.467 240 L HA 0.036 nan 4.340 nan 0.000 0.270 240 L C 1.647 178.498 176.870 -0.032 0.000 1.205 240 L CA -0.471 54.198 54.840 -0.285 0.000 0.828 240 L CB 0.475 42.199 42.059 -0.559 0.000 1.101 240 L HN -0.113 7.906 8.230 -0.087 0.158 0.479 241 C N 0.014 119.380 119.300 0.110 0.000 2.403 241 C HA -0.291 nan 4.460 nan 0.000 0.279 241 C C -0.248 174.817 174.990 0.126 0.000 1.269 241 C CA 1.516 60.617 59.018 0.138 0.000 1.774 241 C CB -0.393 27.464 27.740 0.195 0.000 1.993 241 C HN 0.487 8.864 8.230 0.245 0.000 0.496 242 H N -2.489 116.581 119.070 -0.001 0.000 3.064 242 H HA 0.185 nan 4.556 nan 0.000 0.352 242 H C -1.938 173.366 175.328 -0.040 0.000 1.260 242 H CA -1.403 54.642 56.048 -0.005 0.000 1.160 242 H CB 1.547 31.319 29.762 0.017 0.000 1.879 242 H HN -0.852 7.434 8.280 0.069 0.035 0.544 243 R N 2.496 122.806 120.500 -0.316 0.000 2.758 243 R HA -0.057 nan 4.340 nan 0.000 0.263 243 R C -1.015 175.302 176.300 0.028 0.000 1.010 243 R CA 1.053 57.060 56.100 -0.155 0.000 1.114 243 R CB 0.607 30.758 30.300 -0.248 0.000 0.985 243 R HN 0.334 8.148 8.270 -0.759 0.000 0.439 244 L N 3.235 124.406 121.223 -0.087 0.000 2.313 244 L HA -0.016 nan 4.340 nan 0.000 0.282 244 L C 0.296 177.184 176.870 0.031 0.000 1.092 244 L CA 0.763 55.522 54.840 -0.136 0.000 0.831 244 L CB -0.255 41.400 42.059 -0.673 0.000 1.159 244 L HN 0.042 8.188 8.230 -0.141 0.000 0.442 245 T N 0.530 115.194 114.554 0.184 0.000 3.111 245 T HA 0.166 nan 4.350 nan 0.000 0.236 245 T C 0.824 175.641 174.700 0.195 0.000 0.984 245 T CA 0.274 62.474 62.100 0.167 0.000 1.195 245 T CB 0.987 69.949 68.868 0.157 0.000 0.929 245 T HN 0.666 8.917 8.240 0.237 0.132 0.431 246 T N 5.183 119.869 114.554 0.221 0.000 2.855 246 T HA 0.327 nan 4.350 nan 0.000 0.281 246 T C -1.463 173.297 174.700 0.100 0.000 1.007 246 T CA -0.258 61.930 62.100 0.147 0.000 1.009 246 T CB 2.218 71.124 68.868 0.063 0.000 0.983 246 T HN -0.422 7.960 8.240 0.236 0.000 0.455 247 V N 3.040 122.952 119.914 -0.003 0.000 2.686 247 V HA 0.200 nan 4.120 nan 0.000 0.295 247 V C 0.261 176.227 176.094 -0.214 0.000 1.055 247 V CA -0.213 61.911 62.300 -0.293 0.000 1.050 247 V CB 0.362 32.167 31.823 -0.030 0.000 0.984 247 V HN 0.160 8.394 8.190 0.073 0.000 0.482 248 C N 8.134 127.241 119.300 -0.322 0.000 2.657 248 C HA 0.142 nan 4.460 nan 0.000 0.420 248 C C -1.629 173.389 174.990 0.047 0.000 1.323 248 C CA -0.839 58.056 59.018 -0.206 0.000 1.894 248 C CB 0.165 27.614 27.740 -0.486 0.000 2.681 248 C HN 0.388 8.276 8.230 -0.570 0.000 0.613 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.169 63.100 0.115 0.000 0.800 249 P CB 0.000 31.727 31.700 0.045 0.000 0.726