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 1ffw_1_B DATA FIRST_RESID 159 DATA SEQUENCE ARRIILSRLK AGEVDLLEEE LGHLTTLTDV VKGADSLSAI LPGDIAEDDI DATA SEQUENCE TAVLCFVIEA DQITFETV 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 159 A HA 0.000 nan 4.320 nan 0.000 0.244 159 A C 0.000 177.598 177.584 0.023 0.000 1.274 159 A CA 0.000 52.045 52.037 0.014 0.000 0.836 159 A CB 0.000 19.010 19.000 0.017 0.000 0.831 160 R N -0.554 119.966 120.500 0.033 0.000 2.691 160 R HA 0.722 5.062 4.340 -0.000 0.000 0.259 160 R C -0.286 176.067 176.300 0.088 0.000 1.048 160 R CA -0.771 55.365 56.100 0.060 0.000 1.086 160 R CB 1.583 31.920 30.300 0.062 0.000 1.166 160 R HN 0.703 nan 8.270 nan 0.000 0.526 161 R N 1.224 121.793 120.500 0.115 0.000 2.534 161 R HA 0.427 4.767 4.340 -0.000 0.000 0.301 161 R C -1.095 175.275 176.300 0.117 0.000 0.961 161 R CA -0.444 55.713 56.100 0.095 0.000 0.871 161 R CB 1.120 31.450 30.300 0.050 0.000 1.170 161 R HN 0.614 nan 8.270 nan 0.000 0.446 162 I N 5.834 126.431 120.570 0.045 0.000 2.441 162 I HA 0.468 4.638 4.170 -0.000 0.000 0.295 162 I C -1.148 174.876 176.117 -0.156 0.000 0.994 162 I CA -0.990 60.227 61.300 -0.139 0.000 1.144 162 I CB 1.228 39.152 38.000 -0.127 0.000 1.314 162 I HN 0.668 nan 8.210 nan 0.000 0.445 163 I N 7.855 128.283 120.570 -0.237 0.000 2.478 163 I HA 0.352 4.521 4.170 -0.000 0.000 0.287 163 I C -1.094 174.918 176.117 -0.175 0.000 1.042 163 I CA -0.561 60.646 61.300 -0.155 0.000 1.067 163 I CB 1.897 39.833 38.000 -0.106 0.000 1.233 163 I HN 0.357 nan 8.210 nan 0.000 0.431 164 L N 5.329 126.478 121.223 -0.125 0.000 2.313 164 L HA 0.585 4.925 4.340 -0.000 0.000 0.283 164 L C -0.207 176.620 176.870 -0.071 0.000 1.013 164 L CA -0.228 54.548 54.840 -0.106 0.000 0.816 164 L CB 1.827 43.831 42.059 -0.091 0.000 1.236 164 L HN 0.584 nan 8.230 nan 0.000 0.419 165 S N 1.510 117.172 115.700 -0.064 0.000 2.689 165 S HA 0.537 5.007 4.470 -0.000 0.000 0.306 165 S C -0.073 174.507 174.600 -0.034 0.000 1.104 165 S CA -0.886 57.288 58.200 -0.045 0.000 0.973 165 S CB 1.846 65.020 63.200 -0.042 0.000 1.121 165 S HN 0.646 nan 8.310 nan 0.000 0.523 166 R N 0.179 120.663 120.500 -0.026 0.000 3.416 166 R HA -0.165 4.175 4.340 -0.000 0.000 0.263 166 R C -0.878 175.412 176.300 -0.017 0.000 1.053 166 R CA 0.213 56.302 56.100 -0.019 0.000 0.705 166 R CB -1.986 28.304 30.300 -0.017 0.000 1.124 166 R HN 0.450 nan 8.270 nan 0.000 0.444 167 L N 0.891 122.103 121.223 -0.018 0.000 2.397 167 L HA 0.224 4.564 4.340 -0.000 0.000 0.271 167 L C 1.020 177.884 176.870 -0.010 0.000 1.148 167 L CA -0.063 54.768 54.840 -0.015 0.000 0.825 167 L CB 0.629 42.677 42.059 -0.018 0.000 1.117 167 L HN 0.073 nan 8.230 nan 0.000 0.456 168 K N 1.461 121.857 120.400 -0.007 0.000 2.179 168 K HA 0.557 4.877 4.320 -0.000 0.000 0.238 168 K C -0.011 176.587 176.600 -0.004 0.000 1.033 168 K CA -0.794 55.490 56.287 -0.004 0.000 0.926 168 K CB 0.530 33.029 32.500 -0.002 0.000 1.151 168 K HN 0.672 nan 8.250 nan 0.000 0.492 169 A N 0.464 123.282 122.820 -0.003 0.000 2.548 169 A HA 0.360 4.680 4.320 -0.000 0.000 0.247 169 A C 1.172 178.755 177.584 -0.002 0.000 1.067 169 A CA 0.911 52.946 52.037 -0.003 0.000 0.757 169 A CB -1.139 17.860 19.000 -0.002 0.000 0.996 169 A HN 0.859 nan 8.150 nan 0.000 0.504 170 G N 1.612 110.410 108.800 -0.003 0.000 2.317 170 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.227 170 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.227 170 G C 0.814 175.712 174.900 -0.004 0.000 1.042 170 G CA 0.584 45.682 45.100 -0.003 0.000 0.623 170 G HN 0.745 nan 8.290 nan 0.000 0.509 171 E N 0.466 120.664 120.200 -0.004 0.000 2.267 171 E HA -0.026 4.324 4.350 -0.000 0.000 0.197 171 E C 2.493 179.086 176.600 -0.012 0.000 0.998 171 E CA 1.302 57.699 56.400 -0.005 0.000 0.830 171 E CB -0.041 29.656 29.700 -0.005 0.000 0.751 171 E HN 0.499 nan 8.360 nan 0.000 0.491 172 V N 1.923 121.829 119.914 -0.014 0.000 2.323 172 V HA -0.212 3.908 4.120 -0.000 0.000 0.244 172 V C 1.800 177.883 176.094 -0.020 0.000 1.041 172 V CA 1.836 64.125 62.300 -0.018 0.000 1.025 172 V CB -0.338 31.475 31.823 -0.016 0.000 0.656 172 V HN 0.172 nan 8.190 nan 0.000 0.451 173 D N 0.068 120.458 120.400 -0.016 0.000 2.084 173 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 173 D C 2.048 178.332 176.300 -0.026 0.000 0.985 173 D CA 1.115 55.104 54.000 -0.019 0.000 0.826 173 D CB -0.371 40.422 40.800 -0.012 0.000 0.978 173 D HN 0.306 nan 8.370 nan 0.000 0.456 174 L N 1.062 122.274 121.223 -0.019 0.000 2.013 174 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 174 L C 2.142 178.992 176.870 -0.035 0.000 1.073 174 L CA 1.585 56.413 54.840 -0.020 0.000 0.753 174 L CB -0.699 41.358 42.059 -0.003 0.000 0.890 174 L HN 0.010 nan 8.230 nan 0.000 0.432 175 L N -0.991 120.215 121.223 -0.028 0.000 2.313 175 L HA -0.097 4.242 4.340 -0.000 0.000 0.214 175 L C 2.488 179.328 176.870 -0.050 0.000 1.119 175 L CA 0.926 55.746 54.840 -0.032 0.000 0.809 175 L CB -0.524 41.521 42.059 -0.024 0.000 0.933 175 L HN 0.442 nan 8.230 nan 0.000 0.449 176 E N 0.665 120.834 120.200 -0.051 0.000 2.046 176 E HA -0.262 4.088 4.350 -0.000 0.000 0.190 176 E C 2.029 178.575 176.600 -0.090 0.000 0.982 176 E CA 1.141 57.510 56.400 -0.053 0.000 0.800 176 E CB 0.146 29.823 29.700 -0.038 0.000 0.756 176 E HN 0.465 nan 8.360 nan 0.000 0.449 177 E N 0.257 120.386 120.200 -0.119 0.000 2.058 177 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 177 E C 1.991 178.320 176.600 -0.452 0.000 0.997 177 E CA 1.178 57.445 56.400 -0.221 0.000 0.801 177 E CB 0.076 29.678 29.700 -0.163 0.000 0.746 177 E HN 0.158 nan 8.360 nan 0.000 0.450 178 E N 0.563 120.570 120.200 -0.322 0.000 2.097 178 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 178 E C 2.260 178.763 176.600 -0.161 0.000 1.000 178 E CA 0.827 57.066 56.400 -0.269 0.000 0.804 178 E CB -0.266 29.403 29.700 -0.052 0.000 0.740 178 E HN 0.406 nan 8.360 nan 0.000 0.454 179 L N -0.026 121.136 121.223 -0.101 0.000 2.201 179 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 179 L C 2.360 179.213 176.870 -0.029 0.000 1.105 179 L CA 0.934 55.754 54.840 -0.033 0.000 0.775 179 L CB -0.484 41.563 42.059 -0.019 0.000 0.913 179 L HN 0.174 nan 8.230 nan 0.000 0.440 180 G N -0.917 107.830 108.800 -0.089 0.000 2.433 180 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 180 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 180 G C 1.209 176.148 174.900 0.065 0.000 1.186 180 G CA 0.771 45.852 45.100 -0.031 0.000 0.779 180 G HN 0.481 nan 8.290 nan 0.000 0.543 181 H N 0.175 119.263 119.070 0.031 0.000 2.460 181 H HA -0.029 4.528 4.556 0.000 0.000 0.297 181 H C 2.320 177.668 175.328 0.034 0.000 1.103 181 H CA 0.889 56.956 56.048 0.032 0.000 1.292 181 H CB -0.028 29.758 29.762 0.039 0.000 1.376 181 H HN 0.299 nan 8.280 nan 0.000 0.531 182 L N -1.010 120.299 121.223 0.144 0.000 2.408 182 L HA 0.176 4.515 4.340 -0.000 0.000 0.215 182 L C 0.943 177.852 176.870 0.065 0.000 1.081 182 L CA 0.243 55.141 54.840 0.096 0.000 0.840 182 L CB 0.697 42.807 42.059 0.084 0.000 1.002 182 L HN 0.075 nan 8.230 nan 0.000 0.468 183 T N -1.420 113.168 114.554 0.057 0.000 2.693 183 T HA 0.272 4.621 4.350 -0.000 0.000 0.304 183 T C -1.241 173.481 174.700 0.036 0.000 1.471 183 T CA -0.402 61.724 62.100 0.043 0.000 0.993 183 T CB 1.800 70.693 68.868 0.040 0.000 1.554 183 T HN -0.131 nan 8.240 nan 0.000 0.496 184 T N 2.957 117.529 114.554 0.030 0.000 2.753 184 T HA 0.590 4.940 4.350 -0.000 0.000 0.297 184 T C -0.204 174.510 174.700 0.022 0.000 0.981 184 T CA -0.392 61.722 62.100 0.025 0.000 0.956 184 T CB 0.005 68.886 68.868 0.021 0.000 0.936 184 T HN 0.395 nan 8.240 nan 0.000 0.463 185 L N 3.851 125.085 121.223 0.019 0.000 2.334 185 L HA 0.639 4.979 4.340 -0.000 0.000 0.277 185 L C 0.951 177.830 176.870 0.014 0.000 1.075 185 L CA -0.697 54.153 54.840 0.017 0.000 0.804 185 L CB 1.109 43.175 42.059 0.012 0.000 1.174 185 L HN 0.692 nan 8.230 nan 0.000 0.438 186 T N -2.635 111.927 114.554 0.015 0.000 2.907 186 T HA 0.396 4.745 4.350 -0.000 0.000 0.292 186 T C -0.086 174.620 174.700 0.010 0.000 1.043 186 T CA -0.624 61.482 62.100 0.011 0.000 1.003 186 T CB 1.785 70.660 68.868 0.012 0.000 1.084 186 T HN 0.640 nan 8.240 nan 0.000 0.483 187 D N 0.169 120.574 120.400 0.007 0.000 2.800 187 D HA -0.147 4.493 4.640 -0.000 0.000 0.232 187 D C -0.138 176.163 176.300 0.002 0.000 1.137 187 D CA 0.450 54.453 54.000 0.005 0.000 0.718 187 D CB -1.493 39.311 40.800 0.007 0.000 1.084 187 D HN 0.632 nan 8.370 nan 0.000 0.432 188 V N 0.360 120.274 119.914 0.001 0.000 2.599 188 V HA 0.180 4.300 4.120 -0.000 0.000 0.300 188 V C 1.022 177.112 176.094 -0.006 0.000 1.034 188 V CA -0.027 62.271 62.300 -0.003 0.000 1.115 188 V CB 1.541 33.361 31.823 -0.004 0.000 0.934 188 V HN 0.099 nan 8.190 nan 0.000 0.485 189 V N 6.296 126.205 119.914 -0.009 0.000 2.409 189 V HA 0.339 4.459 4.120 -0.000 0.000 0.290 189 V C 0.064 176.150 176.094 -0.014 0.000 1.017 189 V CA -0.958 61.335 62.300 -0.010 0.000 0.841 189 V CB 1.571 33.388 31.823 -0.010 0.000 1.003 189 V HN 0.786 nan 8.190 nan 0.000 0.426 190 K N 4.197 124.590 120.400 -0.012 0.000 2.244 190 K HA 0.415 4.734 4.320 -0.000 0.000 0.263 190 K C 0.599 177.191 176.600 -0.013 0.000 1.103 190 K CA -0.121 56.158 56.287 -0.014 0.000 0.966 190 K CB 1.671 34.163 32.500 -0.012 0.000 1.429 190 K HN 0.793 nan 8.250 nan 0.000 0.434 191 G N 0.656 109.447 108.800 -0.015 0.000 2.537 191 G HA2 0.280 4.240 3.960 -0.000 0.000 0.273 191 G HA3 0.280 4.240 3.960 -0.000 0.000 0.273 191 G C 1.091 175.983 174.900 -0.013 0.000 1.189 191 G CA -0.279 44.813 45.100 -0.014 0.000 0.881 191 G HN 0.498 nan 8.290 nan 0.000 0.535 192 A N 0.278 123.091 122.820 -0.011 0.000 1.958 192 A HA -0.093 4.227 4.320 -0.000 0.000 0.221 192 A C 1.590 179.167 177.584 -0.011 0.000 1.178 192 A CA 2.466 54.497 52.037 -0.010 0.000 0.642 192 A CB -0.183 18.812 19.000 -0.009 0.000 0.816 192 A HN 0.722 nan 8.150 nan 0.000 0.453 193 D N -2.406 117.986 120.400 -0.014 0.000 2.651 193 D HA 0.205 4.845 4.640 -0.000 0.000 0.280 193 D C -0.156 176.132 176.300 -0.020 0.000 1.496 193 D CA 0.492 54.483 54.000 -0.015 0.000 0.792 193 D CB -0.582 40.210 40.800 -0.013 0.000 1.144 193 D HN 0.354 nan 8.370 nan 0.000 0.470 194 S N -0.529 115.158 115.700 -0.022 0.000 2.618 194 S HA 0.787 5.257 4.470 -0.000 0.000 0.277 194 S C -1.257 173.326 174.600 -0.029 0.000 1.138 194 S CA -0.970 57.213 58.200 -0.029 0.000 0.844 194 S CB 2.508 65.692 63.200 -0.028 0.000 1.127 194 S HN 0.230 nan 8.310 nan 0.000 0.474 195 L N 1.429 122.629 121.223 -0.038 0.000 2.543 195 L HA 0.798 5.138 4.340 -0.000 0.000 0.265 195 L C -0.887 175.956 176.870 -0.046 0.000 0.945 195 L CA 0.168 54.986 54.840 -0.036 0.000 0.869 195 L CB 2.024 44.061 42.059 -0.036 0.000 1.294 195 L HN 1.165 nan 8.230 nan 0.000 0.405 196 S N 3.461 119.139 115.700 -0.036 0.000 2.599 196 S HA 1.075 5.545 4.470 -0.000 0.000 0.287 196 S C -0.723 173.864 174.600 -0.021 0.000 1.105 196 S CA -0.024 58.154 58.200 -0.037 0.000 0.899 196 S CB 2.111 65.293 63.200 -0.031 0.000 1.100 196 S HN 1.689 nan 8.310 nan 0.000 0.482 197 A N 1.168 123.980 122.820 -0.013 0.000 2.586 197 A HA 0.628 4.948 4.320 -0.000 0.000 0.291 197 A C -1.651 175.946 177.584 0.022 0.000 1.062 197 A CA -0.792 51.248 52.037 0.004 0.000 0.666 197 A CB 0.732 19.735 19.000 0.005 0.000 1.281 197 A HN 0.766 nan 8.150 nan 0.000 0.421 198 I N 1.558 122.143 120.570 0.025 0.000 2.315 198 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 198 I C -0.583 175.559 176.117 0.042 0.000 1.006 198 I CA -0.078 61.243 61.300 0.034 0.000 1.265 198 I CB 0.663 38.677 38.000 0.023 0.000 1.387 198 I HN 0.476 nan 8.210 nan 0.000 0.475 199 L N 8.692 129.950 121.223 0.059 0.000 2.275 199 L HA 0.308 4.648 4.340 -0.000 0.000 0.288 199 L C -1.356 175.535 176.870 0.035 0.000 1.046 199 L CA -1.379 53.496 54.840 0.058 0.000 0.805 199 L CB 1.066 43.182 42.059 0.094 0.000 1.193 199 L HN 0.321 nan 8.230 nan 0.000 0.426 200 P HA -0.155 nan 4.420 nan 0.000 0.216 200 P C 1.009 178.314 177.300 0.007 0.000 1.153 200 P CA 1.621 64.731 63.100 0.015 0.000 0.858 200 P CB 0.276 31.985 31.700 0.015 0.000 0.789 201 G N -1.131 107.671 108.800 0.003 0.000 2.192 201 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.193 201 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.193 201 G C 0.507 175.396 174.900 -0.017 0.000 0.999 201 G CA 0.398 45.490 45.100 -0.014 0.000 0.659 201 G HN 0.465 nan 8.290 nan 0.000 0.503 202 D N 0.069 120.465 120.400 -0.006 0.000 2.363 202 D HA 0.200 4.840 4.640 -0.000 0.000 0.226 202 D C 0.904 177.199 176.300 -0.008 0.000 1.020 202 D CA 0.365 54.362 54.000 -0.005 0.000 0.892 202 D CB 0.353 41.155 40.800 0.003 0.000 0.900 202 D HN 0.316 nan 8.370 nan 0.000 0.531 203 I N 0.841 121.404 120.570 -0.013 0.000 2.498 203 I HA 0.463 4.633 4.170 -0.000 0.000 0.290 203 I C 0.046 176.134 176.117 -0.049 0.000 1.032 203 I CA -2.067 59.223 61.300 -0.016 0.000 1.073 203 I CB 0.996 39.000 38.000 0.005 0.000 1.251 203 I HN -0.041 nan 8.210 nan 0.000 0.426 204 A N 5.832 128.619 122.820 -0.056 0.000 2.520 204 A HA 0.152 4.471 4.320 -0.000 0.000 0.245 204 A C 1.314 178.819 177.584 -0.133 0.000 1.072 204 A CA -0.020 51.962 52.037 -0.093 0.000 0.761 204 A CB 0.049 19.008 19.000 -0.069 0.000 1.004 204 A HN 0.813 nan 8.150 nan 0.000 0.499 205 E N 2.240 122.284 120.200 -0.260 0.000 2.097 205 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 205 E C 0.841 177.318 176.600 -0.205 0.000 1.000 205 E CA 2.006 58.129 56.400 -0.462 0.000 0.804 205 E CB -0.207 28.910 29.700 -0.971 0.000 0.740 205 E HN 0.889 nan 8.360 nan 0.000 0.454 206 D N 1.166 121.483 120.400 -0.139 0.000 2.182 206 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 206 D C 1.485 177.769 176.300 -0.027 0.000 0.986 206 D CA 1.220 55.188 54.000 -0.053 0.000 0.847 206 D CB -0.092 40.676 40.800 -0.053 0.000 0.942 206 D HN 0.104 nan 8.370 nan 0.000 0.467 207 D N 0.182 120.562 120.400 -0.034 0.000 2.144 207 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 207 D C 2.176 178.475 176.300 -0.001 0.000 0.978 207 D CA 0.501 54.489 54.000 -0.020 0.000 0.833 207 D CB -0.164 40.629 40.800 -0.013 0.000 0.961 207 D HN 0.287 nan 8.370 nan 0.000 0.470 208 I N 0.922 121.515 120.570 0.038 0.000 2.142 208 I HA -0.261 3.909 4.170 -0.000 0.000 0.240 208 I C 2.296 178.459 176.117 0.077 0.000 1.078 208 I CA 1.160 62.517 61.300 0.095 0.000 1.343 208 I CB -0.551 37.584 38.000 0.226 0.000 1.046 208 I HN -0.015 nan 8.210 nan 0.000 0.405 209 T N 1.004 115.629 114.554 0.117 0.000 2.665 209 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 209 T C 2.048 176.720 174.700 -0.047 0.000 1.035 209 T CA 1.648 63.788 62.100 0.067 0.000 1.151 209 T CB -0.429 68.501 68.868 0.104 0.000 0.862 209 T HN 0.508 nan 8.240 nan 0.000 0.438 210 A N 0.786 123.555 122.820 -0.085 0.000 1.908 210 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 210 A C 2.605 179.949 177.584 -0.400 0.000 1.181 210 A CA 1.528 53.443 52.037 -0.205 0.000 0.627 210 A CB -0.981 17.921 19.000 -0.163 0.000 0.818 210 A HN 0.373 nan 8.150 nan 0.000 0.445 211 V N -0.371 119.386 119.914 -0.263 0.000 2.270 211 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 211 V C 2.421 178.423 176.094 -0.152 0.000 1.043 211 V CA 1.825 63.970 62.300 -0.258 0.000 1.014 211 V CB -0.800 31.028 31.823 0.008 0.000 0.645 211 V HN 0.479 nan 8.190 nan 0.000 0.447 212 L N -0.433 120.757 121.223 -0.055 0.000 2.187 212 L HA -0.171 4.169 4.340 -0.000 0.000 0.213 212 L C 2.302 179.162 176.870 -0.016 0.000 1.100 212 L CA 1.523 56.361 54.840 -0.004 0.000 0.765 212 L CB -1.326 40.727 42.059 -0.010 0.000 0.904 212 L HN 0.371 nan 8.230 nan 0.000 0.437 213 C N -1.262 117.978 119.300 -0.101 0.000 2.485 213 C HA -0.088 4.372 4.460 -0.000 0.000 0.283 213 C C 2.550 177.536 174.990 -0.008 0.000 1.478 213 C CA 0.011 58.982 59.018 -0.077 0.000 1.741 213 C CB -1.751 25.921 27.740 -0.113 0.000 1.675 213 C HN 0.449 nan 8.230 nan 0.000 0.573 214 F N -0.124 119.836 119.950 0.016 0.000 2.502 214 F HA -0.088 4.439 4.527 -0.001 0.000 0.298 214 F C 2.040 177.846 175.800 0.011 0.000 1.111 214 F CA 0.738 58.747 58.000 0.016 0.000 1.445 214 F CB 0.177 39.190 39.000 0.022 0.000 1.081 214 F HN 0.120 nan 8.300 nan 0.000 0.558 215 V N -0.460 119.563 119.914 0.183 0.000 2.948 215 V HA 0.087 4.207 4.120 -0.000 0.000 0.234 215 V C 0.757 176.884 176.094 0.056 0.000 1.205 215 V CA 0.305 62.666 62.300 0.102 0.000 1.234 215 V CB 0.151 32.022 31.823 0.081 0.000 1.020 215 V HN 0.057 nan 8.190 nan 0.000 0.491 216 I N -2.164 118.427 120.570 0.035 0.000 3.709 216 I HA 0.675 4.845 4.170 -0.000 0.000 0.274 216 I C -0.486 175.633 176.117 0.004 0.000 1.240 216 I CA -0.889 60.418 61.300 0.012 0.000 1.076 216 I CB 1.085 39.082 38.000 -0.005 0.000 1.389 216 I HN -0.058 nan 8.210 nan 0.000 0.529 217 E N 0.513 120.709 120.200 -0.007 0.000 2.212 217 E HA 0.437 4.787 4.350 -0.000 0.000 0.270 217 E C 0.603 177.192 176.600 -0.019 0.000 0.956 217 E CA -0.615 55.779 56.400 -0.010 0.000 0.825 217 E CB 1.810 31.506 29.700 -0.007 0.000 1.167 217 E HN 0.702 nan 8.360 nan 0.000 0.400 218 A N 2.150 124.961 122.820 -0.016 0.000 1.940 218 A HA -0.228 4.091 4.320 -0.000 0.000 0.219 218 A C 1.427 178.999 177.584 -0.021 0.000 1.176 218 A CA 2.164 54.191 52.037 -0.015 0.000 0.631 218 A CB -0.582 18.415 19.000 -0.004 0.000 0.814 218 A HN 0.661 nan 8.150 nan 0.000 0.446 219 D N -0.164 120.226 120.400 -0.018 0.000 2.351 219 D HA -0.184 4.456 4.640 -0.000 0.000 0.216 219 D C 1.463 177.743 176.300 -0.034 0.000 0.968 219 D CA 1.261 55.249 54.000 -0.020 0.000 0.899 219 D CB -0.664 40.128 40.800 -0.013 0.000 0.907 219 D HN 0.657 nan 8.370 nan 0.000 0.514 220 Q N -0.348 119.427 119.800 -0.042 0.000 2.403 220 Q HA 0.256 4.596 4.340 -0.000 0.000 0.203 220 Q C 0.196 176.142 176.000 -0.090 0.000 0.932 220 Q CA 0.127 55.898 55.803 -0.054 0.000 0.945 220 Q CB 0.739 29.450 28.738 -0.044 0.000 1.045 220 Q HN 0.386 nan 8.270 nan 0.000 0.511 221 I N 0.640 121.143 120.570 -0.111 0.000 2.378 221 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 221 I C -0.414 175.558 176.117 -0.241 0.000 0.992 221 I CA -0.402 60.771 61.300 -0.210 0.000 1.154 221 I CB 2.179 40.056 38.000 -0.206 0.000 1.315 221 I HN -0.206 nan 8.210 nan 0.000 0.448 222 T N 5.241 119.584 114.554 -0.352 0.000 2.912 222 T HA 0.617 4.967 4.350 -0.000 0.000 0.299 222 T C -0.846 173.617 174.700 -0.395 0.000 1.052 222 T CA -0.574 61.377 62.100 -0.249 0.000 0.996 222 T CB 1.369 70.169 68.868 -0.112 0.000 1.070 222 T HN 0.124 nan 8.240 nan 0.000 0.465 223 F N 1.847 121.791 119.950 -0.009 0.000 2.532 223 F HA 0.636 5.162 4.527 -0.000 0.000 0.321 223 F C 0.431 176.226 175.800 -0.007 0.000 1.089 223 F CA -0.756 57.239 58.000 -0.008 0.000 0.926 223 F CB 2.004 40.998 39.000 -0.009 0.000 1.168 223 F HN 0.659 nan 8.300 nan 0.000 0.459 224 E N -0.160 120.159 120.200 0.199 0.000 2.401 224 E HA 0.400 4.750 4.350 -0.000 0.000 0.280 224 E C -1.665 174.984 176.600 0.082 0.000 1.039 224 E CA -1.164 55.300 56.400 0.106 0.000 0.814 224 E CB 1.480 31.217 29.700 0.061 0.000 1.275 224 E HN 0.360 nan 8.360 nan 0.000 0.448 225 T N 0.853 115.439 114.554 0.052 0.000 2.898 225 T HA 0.271 4.621 4.350 -0.000 0.000 0.301 225 T C 0.168 174.886 174.700 0.030 0.000 1.049 225 T CA -0.519 61.603 62.100 0.036 0.000 1.095 225 T CB 1.356 70.238 68.868 0.023 0.000 0.976 225 T HN 0.394 nan 8.240 nan 0.000 0.539 226 V N 0.000 119.929 119.914 0.026 0.000 0.000 226 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 226 V CA 0.000 62.312 62.300 0.020 0.000 0.000 226 V CB 0.000 31.835 31.823 0.020 0.000 0.000 226 V HN 0.000 nan 8.190 nan 0.000 0.000