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 1eay_1_D DATA FIRST_RESID 158 DATA SEQUENCE SPRRIILSRL KAGEVDLLEE ELGHLTTLTD VVKGADSLSA ILPGDIAEDD DATA SEQUENCE ITAVLCFVIE ADQITFETV 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 158 S HA 0.000 nan 4.470 nan 0.000 0.000 158 S C 0.000 174.610 174.600 0.016 0.000 0.000 158 S CA 0.000 58.206 58.200 0.011 0.000 0.000 158 S CB 0.000 63.204 63.200 0.006 0.000 0.000 159 P HA 0.441 nan 4.420 nan 0.000 0.270 159 P C -1.072 176.257 177.300 0.048 0.000 1.223 159 P CA -0.110 63.007 63.100 0.028 0.000 0.785 159 P CB 0.219 31.934 31.700 0.026 0.000 0.923 160 R N 1.757 122.298 120.500 0.069 0.000 2.346 160 R HA 0.418 4.758 4.340 -0.000 0.000 0.311 160 R C 0.368 176.742 176.300 0.125 0.000 0.983 160 R CA -0.675 55.501 56.100 0.127 0.000 0.880 160 R CB 1.667 32.079 30.300 0.186 0.000 1.100 160 R HN 0.571 nan 8.270 nan 0.000 0.453 161 R N 2.489 123.050 120.500 0.102 0.000 2.474 161 R HA 0.400 4.740 4.340 -0.000 0.000 0.295 161 R C -0.413 175.902 176.300 0.024 0.000 0.980 161 R CA -0.629 55.502 56.100 0.052 0.000 0.934 161 R CB 1.106 31.414 30.300 0.013 0.000 1.101 161 R HN 0.602 nan 8.270 nan 0.000 0.469 162 I N 5.865 126.432 120.570 -0.006 0.000 2.304 162 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 162 I C -0.735 175.305 176.117 -0.129 0.000 1.018 162 I CA -0.520 60.705 61.300 -0.125 0.000 1.260 162 I CB 0.679 38.637 38.000 -0.069 0.000 1.390 162 I HN 0.568 nan 8.210 nan 0.000 0.475 163 I N 8.339 128.798 120.570 -0.186 0.000 2.312 163 I HA 0.250 4.420 4.170 -0.000 0.000 0.290 163 I C -0.535 175.500 176.117 -0.136 0.000 1.008 163 I CA -0.500 60.725 61.300 -0.125 0.000 1.226 163 I CB 0.913 38.852 38.000 -0.101 0.000 1.371 163 I HN 0.380 nan 8.210 nan 0.000 0.468 164 L N 6.221 127.388 121.223 -0.095 0.000 2.272 164 L HA 0.370 4.710 4.340 -0.000 0.000 0.284 164 L C 0.106 176.940 176.870 -0.060 0.000 1.045 164 L CA -0.112 54.680 54.840 -0.081 0.000 0.842 164 L CB 0.756 42.778 42.059 -0.061 0.000 1.224 164 L HN 0.578 nan 8.230 nan 0.000 0.430 165 S N 2.757 118.419 115.700 -0.062 0.000 2.585 165 S HA 0.479 4.949 4.470 -0.000 0.000 0.277 165 S C 0.002 174.581 174.600 -0.036 0.000 1.241 165 S CA -0.650 57.522 58.200 -0.046 0.000 1.041 165 S CB 1.035 64.207 63.200 -0.048 0.000 0.987 165 S HN 0.665 nan 8.310 nan 0.000 0.512 166 R N 0.619 121.102 120.500 -0.027 0.000 3.076 166 R HA -0.141 4.199 4.340 -0.000 0.000 0.261 166 R C -1.081 175.208 176.300 -0.018 0.000 0.930 166 R CA 0.165 56.253 56.100 -0.021 0.000 0.649 166 R CB -2.276 28.012 30.300 -0.019 0.000 1.350 166 R HN 0.446 nan 8.270 nan 0.000 0.453 167 L N 0.115 121.328 121.223 -0.017 0.000 2.352 167 L HA 0.500 4.840 4.340 -0.000 0.000 0.269 167 L C 0.864 177.728 176.870 -0.010 0.000 1.034 167 L CA -1.145 53.687 54.840 -0.013 0.000 0.806 167 L CB 1.253 43.303 42.059 -0.015 0.000 1.244 167 L HN 0.024 nan 8.230 nan 0.000 0.447 168 K N 0.049 120.445 120.400 -0.007 0.000 2.148 168 K HA 0.649 4.969 4.320 -0.000 0.000 0.239 168 K C -0.088 176.509 176.600 -0.005 0.000 1.018 168 K CA -0.550 55.734 56.287 -0.005 0.000 0.923 168 K CB 1.288 33.787 32.500 -0.002 0.000 1.117 168 K HN 0.710 nan 8.250 nan 0.000 0.477 169 A N 0.115 122.933 122.820 -0.004 0.000 2.522 169 A HA 0.471 4.791 4.320 -0.000 0.000 0.256 169 A C 1.541 179.123 177.584 -0.003 0.000 1.086 169 A CA 0.632 52.667 52.037 -0.003 0.000 0.763 169 A CB -1.458 17.540 19.000 -0.002 0.000 1.024 169 A HN 1.621 nan 8.150 nan 0.000 0.502 170 G N 1.754 110.552 108.800 -0.004 0.000 2.304 170 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.252 170 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.252 170 G C 0.970 175.868 174.900 -0.004 0.000 1.014 170 G CA 0.828 45.926 45.100 -0.003 0.000 0.619 170 G HN 0.770 nan 8.290 nan 0.000 0.525 171 E N 0.298 120.496 120.200 -0.004 0.000 2.204 171 E HA -0.032 4.318 4.350 -0.000 0.000 0.195 171 E C 2.667 179.261 176.600 -0.009 0.000 0.990 171 E CA 1.341 57.739 56.400 -0.004 0.000 0.821 171 E CB -0.104 29.594 29.700 -0.003 0.000 0.750 171 E HN 0.585 nan 8.360 nan 0.000 0.477 172 V N 1.207 121.115 119.914 -0.010 0.000 2.261 172 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 172 V C 1.789 177.875 176.094 -0.015 0.000 1.047 172 V CA 1.980 64.273 62.300 -0.013 0.000 1.015 172 V CB -0.532 31.285 31.823 -0.011 0.000 0.642 172 V HN 0.153 nan 8.190 nan 0.000 0.446 173 D N 0.179 120.572 120.400 -0.012 0.000 2.117 173 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 173 D C 1.989 178.278 176.300 -0.019 0.000 0.982 173 D CA 1.384 55.376 54.000 -0.013 0.000 0.828 173 D CB -0.246 40.550 40.800 -0.008 0.000 0.967 173 D HN 0.430 nan 8.370 nan 0.000 0.464 174 L N 0.289 121.503 121.223 -0.015 0.000 2.023 174 L HA -0.034 4.306 4.340 -0.000 0.000 0.205 174 L C 2.057 178.908 176.870 -0.032 0.000 1.073 174 L CA 1.428 56.258 54.840 -0.017 0.000 0.745 174 L CB -0.680 41.377 42.059 -0.003 0.000 0.900 174 L HN -0.031 nan 8.230 nan 0.000 0.435 175 L N -0.249 120.960 121.223 -0.024 0.000 2.265 175 L HA -0.179 4.161 4.340 -0.000 0.000 0.215 175 L C 2.629 179.471 176.870 -0.047 0.000 1.117 175 L CA 1.332 56.156 54.840 -0.027 0.000 0.782 175 L CB -0.506 41.543 42.059 -0.017 0.000 0.914 175 L HN 0.541 nan 8.230 nan 0.000 0.441 176 E N 0.411 120.584 120.200 -0.045 0.000 2.031 176 E HA -0.286 4.064 4.350 -0.000 0.000 0.193 176 E C 1.984 178.531 176.600 -0.088 0.000 0.994 176 E CA 1.517 57.886 56.400 -0.050 0.000 0.800 176 E CB 0.057 29.735 29.700 -0.035 0.000 0.752 176 E HN 0.464 nan 8.360 nan 0.000 0.447 177 E N -0.109 120.030 120.200 -0.102 0.000 2.077 177 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 177 E C 2.134 178.491 176.600 -0.404 0.000 0.989 177 E CA 0.852 57.141 56.400 -0.185 0.000 0.800 177 E CB 0.135 29.771 29.700 -0.106 0.000 0.746 177 E HN 0.211 nan 8.360 nan 0.000 0.452 178 E N 0.286 120.333 120.200 -0.254 0.000 2.107 178 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 178 E C 2.227 178.736 176.600 -0.152 0.000 0.982 178 E CA 0.379 56.643 56.400 -0.227 0.000 0.809 178 E CB -0.015 29.671 29.700 -0.023 0.000 0.756 178 E HN 0.291 nan 8.360 nan 0.000 0.459 179 L N 0.211 121.376 121.223 -0.096 0.000 2.191 179 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 179 L C 2.364 179.201 176.870 -0.055 0.000 1.103 179 L CA 1.089 55.903 54.840 -0.043 0.000 0.769 179 L CB -0.414 41.629 42.059 -0.026 0.000 0.908 179 L HN 0.183 nan 8.230 nan 0.000 0.438 180 G N -1.518 107.197 108.800 -0.142 0.000 2.462 180 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 180 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 180 G C 1.160 176.039 174.900 -0.036 0.000 1.121 180 G CA 0.743 45.764 45.100 -0.132 0.000 0.758 180 G HN 0.548 nan 8.290 nan 0.000 0.559 181 H N -1.661 117.428 119.070 0.032 0.000 2.544 181 H HA 0.248 4.804 4.556 0.000 0.000 0.269 181 H C 1.930 177.279 175.328 0.036 0.000 0.970 181 H CA -0.265 55.803 56.048 0.034 0.000 1.219 181 H CB 0.541 30.328 29.762 0.041 0.000 1.421 181 H HN 0.239 nan 8.280 nan 0.000 0.555 182 L N -0.706 120.601 121.223 0.140 0.000 2.470 182 L HA 0.210 4.550 4.340 -0.000 0.000 0.219 182 L C 0.682 177.589 176.870 0.061 0.000 1.071 182 L CA 0.950 55.846 54.840 0.093 0.000 0.850 182 L CB 1.059 43.161 42.059 0.072 0.000 1.040 182 L HN 0.071 nan 8.230 nan 0.000 0.475 183 T N -2.781 111.803 114.554 0.050 0.000 2.653 183 T HA 0.363 4.713 4.350 -0.000 0.000 0.306 183 T C -1.167 173.549 174.700 0.026 0.000 1.426 183 T CA -0.405 61.715 62.100 0.035 0.000 1.008 183 T CB 1.353 70.239 68.868 0.030 0.000 1.692 183 T HN -0.158 nan 8.240 nan 0.000 0.483 184 T N 2.026 116.592 114.554 0.020 0.000 2.829 184 T HA 0.691 5.041 4.350 -0.000 0.000 0.280 184 T C -0.694 174.011 174.700 0.008 0.000 0.999 184 T CA -0.499 61.609 62.100 0.013 0.000 0.983 184 T CB 0.640 69.518 68.868 0.016 0.000 0.968 184 T HN 0.355 nan 8.240 nan 0.000 0.446 185 L N 3.295 124.518 121.223 0.000 0.000 2.325 185 L HA 0.717 5.057 4.340 -0.000 0.000 0.279 185 L C 0.749 177.619 176.870 -0.000 0.000 1.054 185 L CA -0.780 54.060 54.840 -0.001 0.000 0.804 185 L CB 1.511 43.564 42.059 -0.010 0.000 1.200 185 L HN 0.737 nan 8.230 nan 0.000 0.436 186 T N -2.414 112.141 114.554 0.002 0.000 2.906 186 T HA 0.354 4.704 4.350 -0.000 0.000 0.295 186 T C -0.225 174.475 174.700 0.000 0.000 1.061 186 T CA -0.595 61.506 62.100 0.002 0.000 1.000 186 T CB 1.806 70.677 68.868 0.005 0.000 1.103 186 T HN 0.661 nan 8.240 nan 0.000 0.486 187 D N 0.780 121.180 120.400 -0.001 0.000 2.705 187 D HA -0.147 4.493 4.640 -0.000 0.000 0.240 187 D C -0.266 176.031 176.300 -0.005 0.000 1.137 187 D CA 0.458 54.457 54.000 -0.002 0.000 0.677 187 D CB -1.444 39.355 40.800 -0.001 0.000 1.049 187 D HN 0.608 nan 8.370 nan 0.000 0.427 188 V N 1.560 121.471 119.914 -0.006 0.000 2.377 188 V HA 0.075 4.195 4.120 -0.000 0.000 0.254 188 V C 1.039 177.128 176.094 -0.009 0.000 1.060 188 V CA -0.379 61.916 62.300 -0.008 0.000 1.068 188 V CB 0.918 32.735 31.823 -0.009 0.000 1.113 188 V HN 0.180 nan 8.190 nan 0.000 0.484 189 V N 6.454 126.362 119.914 -0.010 0.000 2.372 189 V HA 0.174 4.294 4.120 -0.000 0.000 0.261 189 V C 0.810 176.897 176.094 -0.011 0.000 1.055 189 V CA -0.435 61.859 62.300 -0.010 0.000 0.930 189 V CB 0.663 32.480 31.823 -0.010 0.000 1.031 189 V HN 0.716 nan 8.190 nan 0.000 0.479 190 K N 4.739 125.133 120.400 -0.010 0.000 2.180 190 K HA 0.332 4.652 4.320 -0.000 0.000 0.250 190 K C 0.781 177.375 176.600 -0.009 0.000 1.135 190 K CA -0.141 56.140 56.287 -0.010 0.000 1.037 190 K CB 0.918 33.413 32.500 -0.008 0.000 1.624 190 K HN 0.850 nan 8.250 nan 0.000 0.382 191 G N 0.413 109.207 108.800 -0.010 0.000 2.588 191 G HA2 0.230 4.189 3.960 -0.000 0.000 0.278 191 G HA3 0.230 4.189 3.960 -0.000 0.000 0.278 191 G C 1.022 175.916 174.900 -0.009 0.000 1.307 191 G CA -0.044 45.051 45.100 -0.009 0.000 1.016 191 G HN 0.471 nan 8.290 nan 0.000 0.503 192 A N -0.199 122.616 122.820 -0.008 0.000 1.858 192 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 192 A C 1.723 179.302 177.584 -0.008 0.000 1.190 192 A CA 2.342 54.375 52.037 -0.007 0.000 0.617 192 A CB -0.294 18.702 19.000 -0.007 0.000 0.827 192 A HN 0.637 nan 8.150 nan 0.000 0.443 193 D N -1.372 119.022 120.400 -0.010 0.000 2.501 193 D HA 0.186 4.826 4.640 -0.000 0.000 0.224 193 D C 0.112 176.403 176.300 -0.015 0.000 1.202 193 D CA 0.558 54.551 54.000 -0.011 0.000 0.829 193 D CB -0.381 40.412 40.800 -0.011 0.000 1.023 193 D HN 0.364 nan 8.370 nan 0.000 0.499 194 S N -0.669 115.022 115.700 -0.015 0.000 2.661 194 S HA 0.781 5.251 4.470 -0.000 0.000 0.285 194 S C -1.096 173.492 174.600 -0.020 0.000 1.138 194 S CA -0.988 57.200 58.200 -0.019 0.000 0.855 194 S CB 2.405 65.593 63.200 -0.021 0.000 1.136 194 S HN 0.136 nan 8.310 nan 0.000 0.484 195 L N 1.609 122.818 121.223 -0.024 0.000 2.614 195 L HA 0.689 5.029 4.340 -0.000 0.000 0.264 195 L C -0.977 175.875 176.870 -0.030 0.000 0.940 195 L CA 0.211 55.036 54.840 -0.024 0.000 0.903 195 L CB 1.978 44.023 42.059 -0.023 0.000 1.306 195 L HN 1.134 nan 8.230 nan 0.000 0.410 196 S N 3.468 119.153 115.700 -0.025 0.000 2.568 196 S HA 1.058 5.528 4.470 -0.000 0.000 0.293 196 S C -0.718 173.871 174.600 -0.018 0.000 1.089 196 S CA -0.069 58.115 58.200 -0.027 0.000 0.945 196 S CB 2.252 65.437 63.200 -0.025 0.000 1.077 196 S HN 1.410 nan 8.310 nan 0.000 0.485 197 A N 1.123 123.934 122.820 -0.015 0.000 2.599 197 A HA 0.667 4.987 4.320 -0.000 0.000 0.294 197 A C -1.550 176.036 177.584 0.004 0.000 1.055 197 A CA -0.758 51.275 52.037 -0.006 0.000 0.683 197 A CB 0.507 19.503 19.000 -0.007 0.000 1.278 197 A HN 0.710 nan 8.150 nan 0.000 0.412 198 I N 0.979 121.555 120.570 0.010 0.000 2.532 198 I HA 0.486 4.656 4.170 -0.000 0.000 0.292 198 I C -0.155 175.979 176.117 0.029 0.000 1.014 198 I CA -0.288 61.025 61.300 0.020 0.000 1.340 198 I CB 1.097 39.107 38.000 0.017 0.000 1.422 198 I HN 0.539 nan 8.210 nan 0.000 0.528 199 L N 7.124 128.375 121.223 0.047 0.000 2.344 199 L HA 0.667 5.007 4.340 -0.000 0.000 0.272 199 L C -2.187 174.707 176.870 0.040 0.000 1.035 199 L CA -1.837 53.037 54.840 0.056 0.000 0.807 199 L CB 0.738 42.858 42.059 0.102 0.000 1.237 199 L HN 0.422 nan 8.230 nan 0.000 0.442 200 P HA 0.377 nan 4.420 nan 0.000 0.285 200 P C 0.123 177.428 177.300 0.007 0.000 1.269 200 P CA -0.577 62.533 63.100 0.017 0.000 0.844 200 P CB 0.969 32.677 31.700 0.014 0.000 1.094 201 G N 0.605 109.403 108.800 -0.004 0.000 3.262 201 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.228 201 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.228 201 G C 0.598 175.482 174.900 -0.027 0.000 1.197 201 G CA -0.068 45.019 45.100 -0.023 0.000 0.819 201 G HN 0.546 nan 8.290 nan 0.000 0.531 202 D N 0.193 120.584 120.400 -0.015 0.000 2.350 202 D HA -0.061 4.579 4.640 -0.000 0.000 0.216 202 D C 0.929 177.217 176.300 -0.019 0.000 0.968 202 D CA 0.445 54.438 54.000 -0.012 0.000 0.894 202 D CB 0.139 40.939 40.800 -0.001 0.000 0.909 202 D HN 0.336 nan 8.370 nan 0.000 0.520 203 I N 0.072 120.624 120.570 -0.030 0.000 2.608 203 I HA 0.499 4.669 4.170 -0.000 0.000 0.295 203 I C -0.010 176.061 176.117 -0.077 0.000 1.049 203 I CA -1.708 59.568 61.300 -0.041 0.000 1.063 203 I CB 1.963 39.947 38.000 -0.027 0.000 1.248 203 I HN -0.118 nan 8.210 nan 0.000 0.424 204 A N 3.960 126.730 122.820 -0.082 0.000 2.483 204 A HA 0.114 4.434 4.320 -0.000 0.000 0.238 204 A C 1.071 178.549 177.584 -0.177 0.000 1.070 204 A CA 0.095 52.061 52.037 -0.119 0.000 0.770 204 A CB 0.156 19.100 19.000 -0.093 0.000 1.008 204 A HN 0.917 nan 8.150 nan 0.000 0.497 205 E N 0.963 120.985 120.200 -0.297 0.000 2.077 205 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 205 E C 0.971 177.398 176.600 -0.290 0.000 0.989 205 E CA 1.618 57.694 56.400 -0.541 0.000 0.800 205 E CB -0.074 29.084 29.700 -0.903 0.000 0.746 205 E HN 0.881 nan 8.360 nan 0.000 0.452 206 D N 0.471 120.759 120.400 -0.187 0.000 2.133 206 D HA -0.179 4.461 4.640 -0.000 0.000 0.195 206 D C 1.434 177.691 176.300 -0.072 0.000 0.997 206 D CA 1.460 55.405 54.000 -0.093 0.000 0.840 206 D CB 0.036 40.788 40.800 -0.079 0.000 0.947 206 D HN 0.118 nan 8.370 nan 0.000 0.452 207 D N -0.515 119.834 120.400 -0.085 0.000 2.137 207 D HA -0.031 4.609 4.640 -0.000 0.000 0.202 207 D C 2.228 178.482 176.300 -0.076 0.000 0.970 207 D CA 0.329 54.283 54.000 -0.077 0.000 0.837 207 D CB -0.149 40.612 40.800 -0.064 0.000 0.981 207 D HN 0.296 nan 8.370 nan 0.000 0.475 208 I N 1.066 121.610 120.570 -0.044 0.000 2.252 208 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 208 I C 2.150 178.284 176.117 0.028 0.000 1.102 208 I CA 1.022 62.328 61.300 0.010 0.000 1.385 208 I CB -0.469 37.597 38.000 0.109 0.000 1.064 208 I HN 0.004 nan 8.210 nan 0.000 0.414 209 T N 1.208 115.815 114.554 0.089 0.000 2.635 209 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 209 T C 2.055 176.740 174.700 -0.025 0.000 1.040 209 T CA 1.789 63.957 62.100 0.113 0.000 1.156 209 T CB -0.372 68.589 68.868 0.155 0.000 0.863 209 T HN 0.502 nan 8.240 nan 0.000 0.430 210 A N 0.578 123.350 122.820 -0.080 0.000 1.908 210 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 210 A C 2.580 179.928 177.584 -0.394 0.000 1.181 210 A CA 1.636 53.568 52.037 -0.174 0.000 0.627 210 A CB -0.889 18.027 19.000 -0.140 0.000 0.818 210 A HN 0.389 nan 8.150 nan 0.000 0.445 211 V N -0.329 119.348 119.914 -0.396 0.000 2.446 211 V HA -0.117 4.003 4.120 -0.000 0.000 0.244 211 V C 2.449 178.325 176.094 -0.363 0.000 1.039 211 V CA 1.380 63.291 62.300 -0.649 0.000 1.045 211 V CB -0.575 31.054 31.823 -0.324 0.000 0.681 211 V HN 0.543 nan 8.190 nan 0.000 0.459 212 L N -0.666 120.478 121.223 -0.131 0.000 2.191 212 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 212 L C 2.405 179.266 176.870 -0.015 0.000 1.103 212 L CA 1.084 55.909 54.840 -0.025 0.000 0.769 212 L CB -0.601 41.455 42.059 -0.007 0.000 0.908 212 L HN 0.410 nan 8.230 nan 0.000 0.438 213 C N -0.527 118.725 119.300 -0.079 0.000 2.443 213 C HA -0.152 4.308 4.460 -0.000 0.000 0.290 213 C C 2.444 177.462 174.990 0.045 0.000 1.476 213 C CA 0.187 59.183 59.018 -0.038 0.000 1.772 213 C CB -1.330 26.377 27.740 -0.055 0.000 1.714 213 C HN 0.411 nan 8.230 nan 0.000 0.562 214 F N 0.044 120.009 119.950 0.025 0.000 2.325 214 F HA -0.009 4.518 4.527 -0.000 0.000 0.299 214 F C 2.112 177.922 175.800 0.017 0.000 1.090 214 F CA 1.132 59.145 58.000 0.022 0.000 1.392 214 F CB -0.571 38.445 39.000 0.026 0.000 1.053 214 F HN 0.107 nan 8.300 nan 0.000 0.521 215 V N -0.703 119.323 119.914 0.187 0.000 3.307 215 V HA 0.178 4.298 4.120 -0.000 0.000 0.244 215 V C 0.677 176.807 176.094 0.060 0.000 1.196 215 V CA 0.530 62.894 62.300 0.107 0.000 1.132 215 V CB 0.165 32.040 31.823 0.085 0.000 0.875 215 V HN 0.100 nan 8.190 nan 0.000 0.468 216 I N -2.698 117.897 120.570 0.042 0.000 3.516 216 I HA 0.801 4.971 4.170 -0.000 0.000 0.302 216 I C -0.672 175.452 176.117 0.012 0.000 1.143 216 I CA -1.037 60.273 61.300 0.017 0.000 1.003 216 I CB 1.807 39.805 38.000 -0.003 0.000 1.347 216 I HN -0.198 nan 8.210 nan 0.000 0.486 217 E N 0.369 120.568 120.200 -0.002 0.000 2.248 217 E HA 0.587 4.937 4.350 -0.000 0.000 0.272 217 E C 0.586 177.178 176.600 -0.013 0.000 1.008 217 E CA 0.018 56.416 56.400 -0.003 0.000 0.856 217 E CB 1.861 31.560 29.700 -0.001 0.000 1.120 217 E HN 0.655 nan 8.360 nan 0.000 0.397 218 A N 2.572 125.391 122.820 -0.001 0.000 2.024 218 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 218 A C 1.182 178.763 177.584 -0.005 0.000 1.164 218 A CA 2.107 54.148 52.037 0.007 0.000 0.643 218 A CB -0.470 18.543 19.000 0.022 0.000 0.806 218 A HN 0.635 nan 8.150 nan 0.000 0.451 219 D N -1.762 118.629 120.400 -0.015 0.000 2.369 219 D HA -0.005 4.635 4.640 -0.000 0.000 0.211 219 D C 1.426 177.697 176.300 -0.048 0.000 1.077 219 D CA 0.461 54.446 54.000 -0.024 0.000 0.842 219 D CB -0.402 40.391 40.800 -0.011 0.000 0.947 219 D HN 0.527 nan 8.370 nan 0.000 0.509 220 Q N 0.046 119.811 119.800 -0.058 0.000 2.392 220 Q HA 0.251 4.591 4.340 -0.000 0.000 0.203 220 Q C -0.036 175.892 176.000 -0.120 0.000 0.917 220 Q CA 0.184 55.945 55.803 -0.070 0.000 0.939 220 Q CB 0.334 29.041 28.738 -0.052 0.000 1.063 220 Q HN 0.297 nan 8.270 nan 0.000 0.516 221 I N 1.961 122.436 120.570 -0.158 0.000 2.354 221 I HA 0.239 4.409 4.170 -0.000 0.000 0.286 221 I C -0.472 175.419 176.117 -0.376 0.000 1.007 221 I CA -0.693 60.423 61.300 -0.308 0.000 1.167 221 I CB 1.646 39.467 38.000 -0.300 0.000 1.320 221 I HN -0.021 nan 8.210 nan 0.000 0.458 222 T N 2.097 116.396 114.554 -0.425 0.000 2.856 222 T HA 0.584 4.934 4.350 -0.000 0.000 0.283 222 T C -0.646 173.743 174.700 -0.519 0.000 1.008 222 T CA -0.601 61.307 62.100 -0.319 0.000 0.997 222 T CB 1.474 70.257 68.868 -0.141 0.000 0.992 222 T HN 0.105 nan 8.240 nan 0.000 0.454 223 F N 0.976 120.919 119.950 -0.011 0.000 2.334 223 F HA 0.565 5.092 4.527 0.000 0.000 0.367 223 F C 0.904 176.698 175.800 -0.009 0.000 1.115 223 F CA -0.452 57.541 58.000 -0.011 0.000 1.116 223 F CB 0.517 39.510 39.000 -0.013 0.000 1.230 223 F HN 0.932 nan 8.300 nan 0.000 0.484 224 E N 1.289 121.548 120.200 0.099 0.000 2.158 224 E HA 0.495 4.845 4.350 -0.000 0.000 0.271 224 E C -0.371 176.278 176.600 0.081 0.000 0.911 224 E CA -0.981 55.457 56.400 0.063 0.000 0.767 224 E CB 1.028 30.734 29.700 0.011 0.000 1.120 224 E HN 0.460 nan 8.360 nan 0.000 0.405 225 T N 2.806 117.400 114.554 0.067 0.000 2.769 225 T HA 0.301 4.651 4.350 -0.000 0.000 0.293 225 T C 0.950 175.672 174.700 0.036 0.000 0.931 225 T CA -0.277 61.855 62.100 0.053 0.000 1.139 225 T CB 0.125 69.015 68.868 0.038 0.000 0.881 225 T HN 0.482 nan 8.240 nan 0.000 0.532 226 V N 0.000 119.935 119.914 0.035 0.000 2.409 226 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 226 V CA 0.000 62.314 62.300 0.023 0.000 1.235 226 V CB 0.000 31.836 31.823 0.022 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556