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 1ihr_1_B DATA FIRST_RESID 165 DATA SEQUENCE ARAQALRIEG QVKVKFDVTP DGRVDNVQIL SAKPANMFER EVKNAMRRWR DATA SEQUENCE YEPGKPGSGI VVNILFKING TTEI 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 165 A HA 0.000 nan 4.320 nan 0.000 0.000 165 A C 0.000 177.609 177.584 0.042 0.000 0.000 165 A CA 0.000 52.065 52.037 0.047 0.000 0.000 165 A CB 0.000 19.022 19.000 0.037 0.000 0.000 166 R N 1.336 121.890 120.500 0.091 0.000 2.216 166 R HA 0.619 4.954 4.340 -0.008 0.000 0.332 166 R C 0.330 176.575 176.300 -0.091 0.000 1.056 166 R CA 0.508 56.600 56.100 -0.014 0.000 0.901 166 R CB 0.985 31.248 30.300 -0.062 0.000 1.039 166 R HN 0.554 nan 8.270 nan 0.000 0.456 167 A N 3.541 126.282 122.820 -0.132 0.000 2.386 167 A HA 0.198 4.513 4.320 -0.008 0.000 0.248 167 A C -0.414 176.946 177.584 -0.375 0.000 1.082 167 A CA -0.150 51.768 52.037 -0.198 0.000 0.789 167 A CB 0.601 19.519 19.000 -0.137 0.000 1.025 167 A HN 0.611 nan 8.150 nan 0.000 0.490 168 Q N -0.808 118.663 119.800 -0.549 0.000 2.433 168 Q HA 0.684 5.019 4.340 -0.008 0.000 0.279 168 Q C -0.700 174.981 176.000 -0.532 0.000 1.105 168 Q CA -0.586 54.700 55.803 -0.861 0.000 0.815 168 Q CB 2.289 29.799 28.738 -2.047 0.000 1.403 168 Q HN 0.934 nan 8.270 nan 0.000 0.435 169 A N 1.357 123.975 122.820 -0.336 0.000 2.356 169 A HA 0.822 5.137 4.320 -0.008 0.000 0.323 169 A C -1.028 176.695 177.584 0.233 0.000 1.119 169 A CA -0.614 51.406 52.037 -0.027 0.000 0.790 169 A CB 1.023 20.015 19.000 -0.013 0.000 1.273 169 A HN 0.580 nan 8.150 nan 0.000 0.452 170 L N 2.187 123.542 121.223 0.219 0.000 2.333 170 L HA 0.586 4.922 4.340 -0.008 0.000 0.280 170 L C -0.404 176.533 176.870 0.113 0.000 1.004 170 L CA -0.576 54.386 54.840 0.204 0.000 0.820 170 L CB 1.523 43.681 42.059 0.165 0.000 1.247 170 L HN 0.688 nan 8.230 nan 0.000 0.416 171 R N 5.701 126.248 120.500 0.078 0.000 2.539 171 R HA 0.556 4.891 4.340 -0.008 0.000 0.295 171 R C -1.307 175.006 176.300 0.021 0.000 1.138 171 R CA -0.417 55.714 56.100 0.050 0.000 0.936 171 R CB 2.115 32.443 30.300 0.047 0.000 1.182 171 R HN 0.556 nan 8.270 nan 0.000 0.459 172 I N 1.341 121.918 120.570 0.011 0.000 2.447 172 I HA 0.280 4.446 4.170 -0.008 0.000 0.287 172 I C 0.123 176.244 176.117 0.006 0.000 1.023 172 I CA -0.592 60.701 61.300 -0.012 0.000 1.083 172 I CB 2.487 40.455 38.000 -0.052 0.000 1.245 172 I HN 0.351 nan 8.210 nan 0.000 0.434 173 E N 4.513 124.715 120.200 0.004 0.000 2.231 173 E HA 0.751 5.096 4.350 -0.008 0.000 0.277 173 E C -0.516 176.090 176.600 0.009 0.000 0.999 173 E CA -0.440 55.968 56.400 0.012 0.000 0.827 173 E CB 2.033 31.739 29.700 0.011 0.000 1.101 173 E HN 0.831 nan 8.360 nan 0.000 0.393 174 G N 2.199 111.009 108.800 0.017 0.000 2.606 174 G HA2 0.392 4.348 3.960 -0.008 0.000 0.300 174 G HA3 0.392 4.348 3.960 -0.008 0.000 0.300 174 G C -1.694 173.219 174.900 0.022 0.000 1.360 174 G CA -0.658 44.452 45.100 0.017 0.000 0.783 174 G HN 0.507 nan 8.290 nan 0.000 0.484 175 Q N -1.432 118.381 119.800 0.022 0.000 2.379 175 Q HA 0.688 5.023 4.340 -0.008 0.000 0.278 175 Q C -1.664 174.352 176.000 0.026 0.000 1.068 175 Q CA -1.018 54.800 55.803 0.024 0.000 0.816 175 Q CB 3.429 32.180 28.738 0.021 0.000 1.387 175 Q HN 0.720 nan 8.270 nan 0.000 0.413 176 V N 1.288 121.221 119.914 0.031 0.000 2.777 176 V HA 0.427 4.542 4.120 -0.008 0.000 0.306 176 V C -1.594 174.524 176.094 0.040 0.000 1.112 176 V CA -0.570 61.749 62.300 0.033 0.000 0.917 176 V CB 2.145 33.987 31.823 0.032 0.000 1.018 176 V HN 0.652 nan 8.190 nan 0.000 0.426 177 K N 4.250 124.674 120.400 0.041 0.000 2.174 177 K HA 0.757 5.072 4.320 -0.008 0.000 0.275 177 K C -1.065 175.577 176.600 0.069 0.000 1.015 177 K CA -0.450 55.869 56.287 0.053 0.000 0.933 177 K CB 1.925 34.449 32.500 0.039 0.000 1.025 177 K HN 0.539 nan 8.250 nan 0.000 0.463 178 V N 2.291 122.271 119.914 0.110 0.000 2.823 178 V HA 0.407 4.523 4.120 -0.008 0.000 0.312 178 V C -0.731 175.488 176.094 0.208 0.000 1.072 178 V CA -0.989 61.408 62.300 0.161 0.000 0.937 178 V CB 2.008 33.937 31.823 0.177 0.000 1.013 178 V HN 0.671 nan 8.190 nan 0.000 0.430 179 K N 3.113 123.628 120.400 0.191 0.000 2.397 179 K HA 0.808 5.123 4.320 -0.008 0.000 0.253 179 K C -1.571 175.136 176.600 0.179 0.000 0.932 179 K CA -0.447 55.884 56.287 0.075 0.000 0.795 179 K CB 1.709 34.215 32.500 0.010 0.000 1.159 179 K HN 0.637 nan 8.250 nan 0.000 0.424 180 F N -0.525 119.427 119.950 0.002 0.000 2.741 180 F HA 0.496 5.025 4.527 0.003 0.000 0.313 180 F C -1.400 174.401 175.800 0.001 0.000 1.153 180 F CA -1.260 56.741 58.000 0.001 0.000 0.931 180 F CB 0.911 39.912 39.000 0.002 0.000 1.335 180 F HN 0.252 nan 8.300 nan 0.000 0.460 181 D N 0.993 121.507 120.400 0.189 0.000 2.268 181 D HA 0.597 5.233 4.640 -0.008 0.000 0.249 181 D C -0.886 175.557 176.300 0.238 0.000 1.008 181 D CA -0.381 53.682 54.000 0.104 0.000 0.939 181 D CB 2.517 43.358 40.800 0.068 0.000 1.170 181 D HN 0.447 nan 8.370 nan 0.000 0.468 182 V N 1.216 121.216 119.914 0.143 0.000 2.448 182 V HA 0.362 4.477 4.120 -0.008 0.000 0.295 182 V C 0.514 176.655 176.094 0.079 0.000 1.025 182 V CA -0.703 61.687 62.300 0.149 0.000 0.859 182 V CB 1.536 33.449 31.823 0.149 0.000 0.988 182 V HN 0.698 nan 8.190 nan 0.000 0.431 183 T N 2.896 117.489 114.554 0.066 0.000 2.847 183 T HA 0.356 4.701 4.350 -0.008 0.000 0.279 183 T C -1.812 172.908 174.700 0.033 0.000 0.984 183 T CA -1.826 60.299 62.100 0.041 0.000 0.988 183 T CB 1.173 70.061 68.868 0.034 0.000 1.040 183 T HN 0.409 nan 8.240 nan 0.000 0.528 184 P HA -0.094 nan 4.420 nan 0.000 0.220 184 P C 0.926 178.237 177.300 0.018 0.000 1.144 184 P CA 0.994 64.105 63.100 0.019 0.000 0.800 184 P CB -0.142 31.566 31.700 0.014 0.000 0.772 185 D N -1.844 118.566 120.400 0.017 0.000 2.363 185 D HA 0.049 4.684 4.640 -0.008 0.000 0.226 185 D C 1.392 177.702 176.300 0.016 0.000 1.020 185 D CA 0.759 54.767 54.000 0.014 0.000 0.892 185 D CB -1.073 39.733 40.800 0.010 0.000 0.900 185 D HN 0.207 nan 8.370 nan 0.000 0.531 186 G N 0.064 108.879 108.800 0.025 0.000 2.143 186 G HA2 -0.308 3.648 3.960 -0.008 0.000 0.249 186 G HA3 -0.308 3.648 3.960 -0.008 0.000 0.249 186 G C 0.182 175.100 174.900 0.030 0.000 0.981 186 G CA -0.043 45.075 45.100 0.031 0.000 0.665 186 G HN 0.467 nan 8.290 nan 0.000 0.528 187 R N -0.475 120.041 120.500 0.026 0.000 2.674 187 R HA 0.662 4.997 4.340 -0.008 0.000 0.266 187 R C 0.903 177.220 176.300 0.029 0.000 1.016 187 R CA -0.215 55.891 56.100 0.011 0.000 1.062 187 R CB 1.705 32.004 30.300 -0.000 0.000 1.142 187 R HN 0.560 nan 8.270 nan 0.000 0.517 188 V N -1.196 118.707 119.914 -0.019 0.000 2.953 188 V HA 0.422 4.537 4.120 -0.008 0.000 0.304 188 V C -0.191 175.924 176.094 0.035 0.000 1.073 188 V CA -0.279 62.024 62.300 0.005 0.000 1.064 188 V CB 1.378 33.053 31.823 -0.247 0.000 1.047 188 V HN 0.698 nan 8.190 nan 0.000 0.478 189 D N 0.914 121.374 120.400 0.101 0.000 2.615 189 D HA 0.329 4.964 4.640 -0.008 0.000 0.267 189 D C -0.503 175.860 176.300 0.106 0.000 1.236 189 D CA -0.334 53.710 54.000 0.073 0.000 0.839 189 D CB 1.468 42.303 40.800 0.058 0.000 1.380 189 D HN 0.788 nan 8.370 nan 0.000 0.433 190 N N 0.160 118.902 118.700 0.070 0.000 2.725 190 N HA -0.128 4.607 4.740 -0.008 0.000 0.251 190 N C -0.600 174.969 175.510 0.098 0.000 1.031 190 N CA 0.539 53.630 53.050 0.068 0.000 0.720 190 N CB -1.403 37.119 38.487 0.058 0.000 0.930 190 N HN 0.182 nan 8.380 nan 0.000 0.543 191 V N 0.691 120.660 119.914 0.092 0.000 2.555 191 V HA 0.155 4.271 4.120 -0.008 0.000 0.286 191 V C 0.666 176.808 176.094 0.079 0.000 1.044 191 V CA 0.110 62.479 62.300 0.114 0.000 1.026 191 V CB 1.687 33.541 31.823 0.052 0.000 0.981 191 V HN 0.132 nan 8.190 nan 0.000 0.480 192 Q N 3.379 123.236 119.800 0.094 0.000 2.347 192 Q HA 0.549 4.884 4.340 -0.008 0.000 0.271 192 Q C -0.780 175.261 176.000 0.068 0.000 1.064 192 Q CA -0.729 55.111 55.803 0.062 0.000 0.800 192 Q CB 2.956 31.722 28.738 0.047 0.000 1.304 192 Q HN 0.642 nan 8.270 nan 0.000 0.438 193 I N 2.079 122.677 120.570 0.047 0.000 2.588 193 I HA 0.027 4.193 4.170 -0.008 0.000 0.283 193 I C 0.294 176.434 176.117 0.038 0.000 1.119 193 I CA 0.046 61.373 61.300 0.044 0.000 1.419 193 I CB 0.452 38.470 38.000 0.030 0.000 1.394 193 I HN 0.312 nan 8.210 nan 0.000 0.562 194 L N 6.640 127.886 121.223 0.039 0.000 2.397 194 L HA 0.230 4.565 4.340 -0.008 0.000 0.263 194 L C 0.117 177.001 176.870 0.024 0.000 1.136 194 L CA -0.464 54.393 54.840 0.028 0.000 1.019 194 L CB -0.449 41.626 42.059 0.026 0.000 1.352 194 L HN 0.616 nan 8.230 nan 0.000 0.420 195 S N 0.475 116.188 115.700 0.021 0.000 2.457 195 S HA 0.210 4.676 4.470 -0.008 0.000 0.294 195 S C 1.322 175.931 174.600 0.015 0.000 1.201 195 S CA -0.141 58.070 58.200 0.019 0.000 1.112 195 S CB 1.498 64.708 63.200 0.017 0.000 1.018 195 S HN 0.650 nan 8.310 nan 0.000 0.511 196 A N 4.062 126.891 122.820 0.014 0.000 1.902 196 A HA -0.046 4.269 4.320 -0.008 0.000 0.217 196 A C 1.070 178.658 177.584 0.008 0.000 1.181 196 A CA 0.825 52.868 52.037 0.010 0.000 0.623 196 A CB -0.259 18.747 19.000 0.010 0.000 0.818 196 A HN 0.734 nan 8.150 nan 0.000 0.443 197 K N 0.996 121.401 120.400 0.009 0.000 2.185 197 K HA 0.337 4.653 4.320 -0.008 0.000 0.271 197 K C -2.603 174.001 176.600 0.007 0.000 1.013 197 K CA -1.999 54.292 56.287 0.006 0.000 0.943 197 K CB 0.204 32.708 32.500 0.007 0.000 0.998 197 K HN 0.135 nan 8.250 nan 0.000 0.468 198 P HA -0.079 nan 4.420 nan 0.000 0.260 198 P C -0.248 177.056 177.300 0.006 0.000 1.185 198 P CA 0.130 63.231 63.100 0.003 0.000 0.763 198 P CB 0.293 31.992 31.700 -0.002 0.000 0.776 199 A N 4.135 126.961 122.820 0.009 0.000 2.677 199 A HA -0.126 4.190 4.320 -0.008 0.000 0.238 199 A C 1.391 178.986 177.584 0.019 0.000 1.157 199 A CA 1.032 53.077 52.037 0.015 0.000 0.879 199 A CB -0.606 18.402 19.000 0.013 0.000 1.054 199 A HN 0.826 nan 8.150 nan 0.000 0.521 200 N N -1.053 117.665 118.700 0.031 0.000 2.776 200 N HA -0.177 4.559 4.740 -0.008 0.000 0.250 200 N C 0.709 176.245 175.510 0.044 0.000 1.112 200 N CA 1.248 54.324 53.050 0.043 0.000 0.733 200 N CB -1.140 37.363 38.487 0.028 0.000 1.097 200 N HN 0.783 nan 8.380 nan 0.000 0.558 201 M N -0.389 119.239 119.600 0.046 0.000 2.088 201 M HA -0.233 4.243 4.480 -0.008 0.000 0.256 201 M C 1.805 178.134 176.300 0.048 0.000 1.071 201 M CA 1.942 57.264 55.300 0.037 0.000 1.097 201 M CB -0.739 31.888 32.600 0.045 0.000 1.315 201 M HN 0.340 nan 8.290 nan 0.000 0.406 202 F N 1.309 121.221 119.950 -0.063 0.000 2.095 202 F HA -0.221 4.302 4.527 -0.006 0.000 0.298 202 F C 2.099 177.837 175.800 -0.103 0.000 1.104 202 F CA 2.201 60.143 58.000 -0.097 0.000 1.232 202 F CB -0.472 38.462 39.000 -0.110 0.000 0.987 202 F HN 0.307 nan 8.300 nan 0.000 0.475 203 E N -0.092 120.111 120.200 0.005 0.000 2.110 203 E HA -0.258 4.087 4.350 -0.008 0.000 0.193 203 E C 2.318 178.809 176.600 -0.183 0.000 0.988 203 E CA 1.124 57.448 56.400 -0.126 0.000 0.804 203 E CB -0.302 29.411 29.700 0.022 0.000 0.745 203 E HN 0.429 nan 8.360 nan 0.000 0.458 204 R N 1.188 121.618 120.500 -0.116 0.000 2.081 204 R HA -0.155 4.180 4.340 -0.008 0.000 0.235 204 R C 2.013 178.212 176.300 -0.169 0.000 1.131 204 R CA 1.349 57.378 56.100 -0.119 0.000 0.960 204 R CB 0.075 30.332 30.300 -0.071 0.000 0.856 204 R HN 0.052 nan 8.270 nan 0.000 0.436 205 E N 0.188 120.271 120.200 -0.196 0.000 2.106 205 E HA -0.136 4.209 4.350 -0.008 0.000 0.192 205 E C 2.098 178.519 176.600 -0.299 0.000 0.984 205 E CA 1.253 57.525 56.400 -0.214 0.000 0.806 205 E CB -0.064 29.523 29.700 -0.188 0.000 0.750 205 E HN 0.241 nan 8.360 nan 0.000 0.458 206 V N 1.720 121.368 119.914 -0.444 0.000 2.295 206 V HA -0.264 3.851 4.120 -0.008 0.000 0.246 206 V C 2.265 178.132 176.094 -0.379 0.000 1.049 206 V CA 1.866 63.888 62.300 -0.464 0.000 1.024 206 V CB -0.389 31.065 31.823 -0.615 0.000 0.648 206 V HN 0.205 nan 8.190 nan 0.000 0.447 207 K N 0.324 120.537 120.400 -0.311 0.000 2.103 207 K HA -0.212 4.103 4.320 -0.008 0.000 0.207 207 K C 2.146 178.582 176.600 -0.273 0.000 1.048 207 K CA 1.672 57.791 56.287 -0.280 0.000 0.930 207 K CB -0.406 31.979 32.500 -0.191 0.000 0.716 207 K HN 0.518 nan 8.250 nan 0.000 0.444 208 N N 0.910 119.477 118.700 -0.222 0.000 2.166 208 N HA -0.160 4.575 4.740 -0.008 0.000 0.186 208 N C 1.751 177.140 175.510 -0.202 0.000 1.019 208 N CA 1.227 54.171 53.050 -0.177 0.000 0.856 208 N CB 0.032 38.439 38.487 -0.133 0.000 0.993 208 N HN 0.171 nan 8.380 nan 0.000 0.426 209 A N 1.228 123.904 122.820 -0.241 0.000 1.930 209 A HA -0.053 4.262 4.320 -0.008 0.000 0.217 209 A C 2.227 179.562 177.584 -0.415 0.000 1.175 209 A CA 0.965 52.868 52.037 -0.223 0.000 0.627 209 A CB -0.455 18.447 19.000 -0.164 0.000 0.815 209 A HN 0.365 nan 8.150 nan 0.000 0.443 210 M N -0.931 118.244 119.600 -0.709 0.000 2.460 210 M HA -0.095 4.380 4.480 -0.008 0.000 0.263 210 M C 1.958 177.929 176.300 -0.549 0.000 1.071 210 M CA 0.886 55.443 55.300 -1.238 0.000 1.096 210 M CB -0.220 31.668 32.600 -1.186 0.000 1.408 210 M HN 0.334 nan 8.290 nan 0.000 0.463 211 R N -0.053 120.270 120.500 -0.294 0.000 2.241 211 R HA -0.071 4.264 4.340 -0.008 0.000 0.224 211 R C 1.832 178.107 176.300 -0.042 0.000 1.101 211 R CA 0.883 56.906 56.100 -0.127 0.000 0.995 211 R CB -0.165 30.078 30.300 -0.095 0.000 0.870 211 R HN 0.422 nan 8.270 nan 0.000 0.463 212 R N -0.966 119.521 120.500 -0.021 0.000 2.280 212 R HA 0.011 4.346 4.340 -0.008 0.000 0.195 212 R C -0.166 176.253 176.300 0.199 0.000 0.935 212 R CA -0.120 56.028 56.100 0.079 0.000 1.033 212 R CB 0.197 30.548 30.300 0.085 0.000 0.964 212 R HN 0.037 nan 8.270 nan 0.000 0.489 213 W N 2.123 123.391 121.300 -0.053 0.000 2.193 213 W HA 0.080 4.734 4.660 -0.009 0.000 0.338 213 W C 0.586 177.031 176.519 -0.123 0.000 1.310 213 W CA -0.141 57.136 57.345 -0.113 0.000 1.243 213 W CB 0.193 29.607 29.460 -0.077 0.000 1.165 213 W HN -0.176 nan 8.180 nan 0.000 0.566 214 R N 2.768 123.227 120.500 -0.067 0.000 2.574 214 R HA 0.388 4.723 4.340 -0.008 0.000 0.288 214 R C -1.257 174.873 176.300 -0.283 0.000 1.004 214 R CA -1.260 54.799 56.100 -0.068 0.000 0.895 214 R CB 1.522 31.807 30.300 -0.026 0.000 1.191 214 R HN 0.424 nan 8.270 nan 0.000 0.444 215 Y N -0.102 120.226 120.300 0.046 0.000 2.650 215 Y HA 0.282 4.827 4.550 -0.008 0.000 0.331 215 Y C 0.897 176.807 175.900 0.017 0.000 1.082 215 Y CA -0.861 57.252 58.100 0.022 0.000 1.171 215 Y CB 1.122 39.602 38.460 0.033 0.000 1.326 215 Y HN 0.449 nan 8.280 nan 0.000 0.513 216 E N 3.930 124.249 120.200 0.198 0.000 2.415 216 E HA 0.051 4.397 4.350 -0.008 0.000 0.263 216 E C -2.295 174.361 176.600 0.095 0.000 0.995 216 E CA -1.424 55.039 56.400 0.104 0.000 0.915 216 E CB 0.447 30.193 29.700 0.076 0.000 0.951 216 E HN 0.270 nan 8.360 nan 0.000 0.449 217 P HA 0.118 nan 4.420 nan 0.000 0.274 217 P C 0.302 177.625 177.300 0.038 0.000 1.246 217 P CA 0.296 63.428 63.100 0.052 0.000 0.795 217 P CB 0.675 32.398 31.700 0.040 0.000 1.006 218 G N 0.905 109.723 108.800 0.031 0.000 2.179 218 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.257 218 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.257 218 G C 0.146 175.057 174.900 0.018 0.000 1.010 218 G CA 0.130 45.242 45.100 0.021 0.000 0.736 218 G HN 0.634 nan 8.290 nan 0.000 0.513 219 K N 0.759 121.172 120.400 0.021 0.000 3.146 219 K HA 0.229 4.544 4.320 -0.008 0.000 0.168 219 K C -2.181 174.419 176.600 -0.000 0.000 1.075 219 K CA -1.027 55.266 56.287 0.011 0.000 0.843 219 K CB 1.949 34.459 32.500 0.016 0.000 1.002 219 K HN 0.367 nan 8.250 nan 0.000 0.597 220 P HA 0.393 nan 4.420 nan 0.000 0.274 220 P C -0.030 177.255 177.300 -0.025 0.000 1.237 220 P CA -0.150 62.944 63.100 -0.010 0.000 0.793 220 P CB 1.505 33.205 31.700 -0.001 0.000 0.977 221 G N -0.558 108.220 108.800 -0.037 0.000 2.623 221 G HA2 0.542 4.498 3.960 -0.008 0.000 0.290 221 G HA3 0.542 4.498 3.960 -0.008 0.000 0.290 221 G C -1.556 173.321 174.900 -0.037 0.000 1.437 221 G CA -0.535 44.541 45.100 -0.040 0.000 0.798 221 G HN 0.745 nan 8.290 nan 0.000 0.488 222 S N -1.541 114.141 115.700 -0.030 0.000 2.536 222 S HA 0.657 5.123 4.470 -0.008 0.000 0.287 222 S C 0.672 175.260 174.600 -0.020 0.000 1.101 222 S CA 0.518 58.705 58.200 -0.022 0.000 0.950 222 S CB 1.612 64.803 63.200 -0.014 0.000 1.056 222 S HN 2.721 nan 8.310 nan 0.000 0.481 223 G N 1.862 110.653 108.800 -0.015 0.000 2.246 223 G HA2 -0.213 3.742 3.960 -0.008 0.000 0.273 223 G HA3 -0.213 3.742 3.960 -0.008 0.000 0.273 223 G C -0.198 174.696 174.900 -0.010 0.000 1.055 223 G CA 0.173 45.268 45.100 -0.008 0.000 0.851 223 G HN 0.929 nan 8.290 nan 0.000 0.500 224 I N -0.068 120.490 120.570 -0.019 0.000 2.496 224 I HA 0.351 4.517 4.170 -0.008 0.000 0.285 224 I C 0.720 176.844 176.117 0.011 0.000 1.080 224 I CA -0.334 60.952 61.300 -0.024 0.000 1.404 224 I CB 1.413 39.369 38.000 -0.074 0.000 1.403 224 I HN -0.039 nan 8.210 nan 0.000 0.539 225 V N 7.296 127.223 119.914 0.022 0.000 2.459 225 V HA 0.549 4.664 4.120 -0.008 0.000 0.295 225 V C -0.162 175.973 176.094 0.068 0.000 1.029 225 V CA -0.659 61.670 62.300 0.048 0.000 0.874 225 V CB 1.785 33.631 31.823 0.039 0.000 0.985 225 V HN 0.538 nan 8.190 nan 0.000 0.438 226 V N 2.076 122.056 119.914 0.110 0.000 2.914 226 V HA 0.749 4.864 4.120 -0.008 0.000 0.314 226 V C -0.767 175.412 176.094 0.142 0.000 1.084 226 V CA -0.788 61.591 62.300 0.131 0.000 0.963 226 V CB 2.260 34.200 31.823 0.195 0.000 1.025 226 V HN 0.778 nan 8.190 nan 0.000 0.432 227 N N 2.885 121.658 118.700 0.122 0.000 2.424 227 N HA 0.570 5.305 4.740 -0.008 0.000 0.271 227 N C -0.953 174.650 175.510 0.154 0.000 0.985 227 N CA -0.578 52.548 53.050 0.127 0.000 0.921 227 N CB 1.054 39.592 38.487 0.085 0.000 1.149 227 N HN 0.831 nan 8.380 nan 0.000 0.492 228 I N 3.949 124.650 120.570 0.218 0.000 2.312 228 I HA 0.249 4.414 4.170 -0.008 0.000 0.290 228 I C -0.147 176.134 176.117 0.274 0.000 1.008 228 I CA -0.743 60.718 61.300 0.267 0.000 1.226 228 I CB 0.936 39.147 38.000 0.352 0.000 1.371 228 I HN 0.299 nan 8.210 nan 0.000 0.468 229 L N 7.711 129.040 121.223 0.176 0.000 2.281 229 L HA 0.409 4.744 4.340 -0.008 0.000 0.285 229 L C -0.403 176.571 176.870 0.173 0.000 1.074 229 L CA -0.301 54.590 54.840 0.084 0.000 0.817 229 L CB 0.089 42.165 42.059 0.028 0.000 1.168 229 L HN 0.493 nan 8.230 nan 0.000 0.434 230 F N 1.146 121.152 119.950 0.094 0.000 2.620 230 F HA 0.833 5.354 4.527 -0.010 0.000 0.320 230 F C -0.955 174.890 175.800 0.075 0.000 1.069 230 F CA -1.432 56.629 58.000 0.103 0.000 0.953 230 F CB 1.412 40.511 39.000 0.165 0.000 1.322 230 F HN 0.106 nan 8.300 nan 0.000 0.479 231 K N 2.321 122.902 120.400 0.301 0.000 2.378 231 K HA 0.663 4.978 4.320 -0.008 0.000 0.252 231 K C -1.427 175.338 176.600 0.274 0.000 0.931 231 K CA -0.417 55.990 56.287 0.199 0.000 0.794 231 K CB 2.608 35.165 32.500 0.096 0.000 1.181 231 K HN 0.666 nan 8.250 nan 0.000 0.425 232 I N 2.555 123.267 120.570 0.237 0.000 2.362 232 I HA 0.319 4.484 4.170 -0.008 0.000 0.289 232 I C -0.606 175.573 176.117 0.103 0.000 0.994 232 I CA -0.860 60.548 61.300 0.180 0.000 1.158 232 I CB 1.338 39.446 38.000 0.181 0.000 1.315 232 I HN 0.457 nan 8.210 nan 0.000 0.451 233 N N 4.825 123.574 118.700 0.081 0.000 2.372 233 N HA 0.674 5.409 4.740 -0.008 0.000 0.291 233 N C -0.397 175.140 175.510 0.045 0.000 1.024 233 N CA -0.328 52.755 53.050 0.054 0.000 0.873 233 N CB 2.612 41.127 38.487 0.047 0.000 1.206 233 N HN 0.836 nan 8.380 nan 0.000 0.486 234 G N -0.326 108.494 108.800 0.033 0.000 2.690 234 G HA2 0.658 4.614 3.960 -0.008 0.000 0.293 234 G HA3 0.658 4.614 3.960 -0.008 0.000 0.293 234 G C -1.098 173.814 174.900 0.020 0.000 1.399 234 G CA -0.508 44.609 45.100 0.028 0.000 0.890 234 G HN 0.447 nan 8.290 nan 0.000 0.485 235 T N -2.195 112.371 114.554 0.021 0.000 2.900 235 T HA 0.684 5.030 4.350 -0.008 0.000 0.303 235 T C 0.233 174.946 174.700 0.023 0.000 1.142 235 T CA -0.366 61.745 62.100 0.018 0.000 1.007 235 T CB 1.367 70.246 68.868 0.018 0.000 1.156 235 T HN 1.080 nan 8.240 nan 0.000 0.490 236 T N -0.308 114.261 114.554 0.025 0.000 2.930 236 T HA 0.296 4.642 4.350 -0.008 0.000 0.306 236 T C 0.164 174.884 174.700 0.033 0.000 1.045 236 T CA -0.701 61.421 62.100 0.037 0.000 1.134 236 T CB 0.483 69.380 68.868 0.049 0.000 0.961 236 T HN 0.877 nan 8.240 nan 0.000 0.545 237 E N 2.353 122.575 120.200 0.035 0.000 2.366 237 E HA 0.200 4.545 4.350 -0.008 0.000 0.266 237 E C 0.177 176.794 176.600 0.028 0.000 1.015 237 E CA -0.484 55.934 56.400 0.029 0.000 0.906 237 E CB 0.354 30.070 29.700 0.027 0.000 0.979 237 E HN 0.555 nan 8.360 nan 0.000 0.443 238 I N 0.000 120.584 120.570 0.023 0.000 0.000 238 I HA 0.000 4.165 4.170 -0.008 0.000 0.000 238 I CA 0.000 61.312 61.300 0.020 0.000 0.000 238 I CB 0.000 38.010 38.000 0.017 0.000 0.000 238 I HN 0.000 nan 8.210 nan 0.000 0.000