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 1xou_1_A DATA FIRST_RESID 31 DATA SEQUENCE DVIDLFNKLG VFQAAILXFA YXYQAQSDLX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXNLT TTVNNSQLEI QQXSNTLNLL TSARSDXQSL DATA SEQUENCE QYRTISGISL 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 31 D HA 0.000 nan 4.640 nan 0.000 0.175 31 D C 0.000 176.310 176.300 0.017 0.000 2.045 31 D CA 0.000 54.015 54.000 0.025 0.000 0.868 31 D CB 0.000 40.837 40.800 0.061 0.000 0.688 32 V N 2.706 122.628 119.914 0.013 0.000 2.515 32 V HA -0.022 4.098 4.120 0.000 0.000 0.250 32 V C 1.551 177.653 176.094 0.012 0.000 1.058 32 V CA 1.763 64.068 62.300 0.008 0.000 1.064 32 V CB -0.866 30.959 31.823 0.004 0.000 0.675 32 V HN 0.673 nan 8.190 nan 0.000 0.461 33 I N -1.982 118.599 120.570 0.019 0.000 3.736 33 I HA 0.474 4.644 4.170 0.000 0.000 0.338 33 I C 0.600 176.738 176.117 0.035 0.000 1.558 33 I CA 0.029 61.340 61.300 0.020 0.000 1.147 33 I CB -0.603 37.404 38.000 0.012 0.000 1.275 33 I HN 0.277 nan 8.210 nan 0.000 0.454 34 D N 1.036 121.465 120.400 0.048 0.000 2.692 34 D HA -0.231 4.409 4.640 0.000 0.000 0.233 34 D C 0.773 177.134 176.300 0.103 0.000 1.172 34 D CA 0.469 54.517 54.000 0.080 0.000 0.636 34 D CB -0.362 40.479 40.800 0.067 0.000 1.028 34 D HN 0.396 nan 8.370 nan 0.000 0.419 35 L N 0.252 121.535 121.223 0.100 0.000 2.141 35 L HA 0.060 4.400 4.340 0.000 0.000 0.209 35 L C 1.961 178.904 176.870 0.122 0.000 1.094 35 L CA 1.655 56.546 54.840 0.085 0.000 0.763 35 L CB -0.937 41.161 42.059 0.065 0.000 0.908 35 L HN 0.503 nan 8.230 nan 0.000 0.437 36 F N 0.663 120.625 119.950 0.020 0.000 2.063 36 F HA -0.323 4.204 4.527 0.000 0.000 0.298 36 F C 2.380 178.200 175.800 0.034 0.000 1.109 36 F CA 2.113 60.129 58.000 0.026 0.000 1.212 36 F CB -0.329 38.683 39.000 0.020 0.000 0.973 36 F HN 0.238 nan 8.300 nan 0.000 0.480 37 N N 0.247 119.118 118.700 0.284 0.000 2.216 37 N HA -0.132 4.608 4.740 0.000 0.000 0.183 37 N C 1.806 177.342 175.510 0.044 0.000 1.017 37 N CA 1.038 54.175 53.050 0.145 0.000 0.861 37 N CB -0.277 38.336 38.487 0.210 0.000 0.986 37 N HN 0.223 nan 8.380 nan 0.000 0.428 38 K N 1.277 121.712 120.400 0.058 0.000 1.991 38 K HA 0.005 4.325 4.320 0.000 0.000 0.212 38 K C 1.971 178.603 176.600 0.053 0.000 1.049 38 K CA 0.801 57.115 56.287 0.044 0.000 0.932 38 K CB -0.414 32.101 32.500 0.024 0.000 0.717 38 K HN 0.021 nan 8.250 nan 0.000 0.441 39 L N -0.128 121.109 121.223 0.025 0.000 2.131 39 L HA -0.069 4.271 4.340 0.000 0.000 0.210 39 L C 2.277 179.154 176.870 0.013 0.000 1.092 39 L CA 2.088 56.957 54.840 0.049 0.000 0.759 39 L CB -1.642 40.423 42.059 0.009 0.000 0.903 39 L HN 0.426 nan 8.230 nan 0.000 0.435 40 G N -0.761 107.965 108.800 -0.123 0.000 2.402 40 G HA2 -0.148 3.812 3.960 0.000 0.000 0.216 40 G HA3 -0.148 3.812 3.960 0.000 0.000 0.216 40 G C 1.741 176.602 174.900 -0.065 0.000 1.162 40 G CA 0.805 45.792 45.100 -0.188 0.000 0.777 40 G HN 0.236 nan 8.290 nan 0.000 0.539 41 V N 0.127 120.037 119.914 -0.007 0.000 2.358 41 V HA -0.060 4.060 4.120 0.000 0.000 0.246 41 V C 2.284 178.416 176.094 0.063 0.000 1.047 41 V CA 1.611 63.930 62.300 0.031 0.000 1.035 41 V CB -0.561 31.296 31.823 0.056 0.000 0.658 41 V HN 0.393 nan 8.190 nan 0.000 0.452 42 F N 0.556 120.488 119.950 -0.030 0.000 2.102 42 F HA -0.261 4.266 4.527 0.000 0.000 0.298 42 F C 2.665 178.457 175.800 -0.013 0.000 1.105 42 F CA 2.284 60.272 58.000 -0.021 0.000 1.239 42 F CB -0.101 38.885 39.000 -0.023 0.000 0.991 42 F HN 0.100 nan 8.300 nan 0.000 0.474 43 Q N 0.129 119.915 119.800 -0.023 0.000 2.170 43 Q HA -0.203 4.137 4.340 0.000 0.000 0.203 43 Q C 2.214 178.144 176.000 -0.115 0.000 0.976 43 Q CA 1.349 57.096 55.803 -0.093 0.000 0.858 43 Q CB -0.274 28.453 28.738 -0.018 0.000 0.907 43 Q HN 0.524 nan 8.270 nan 0.000 0.433 44 A N 0.546 123.318 122.820 -0.080 0.000 1.930 44 A HA -0.068 4.252 4.320 0.000 0.000 0.217 44 A C 2.241 179.791 177.584 -0.058 0.000 1.175 44 A CA 1.429 53.440 52.037 -0.045 0.000 0.627 44 A CB -0.804 18.184 19.000 -0.021 0.000 0.815 44 A HN 0.533 nan 8.150 nan 0.000 0.443 45 A N 0.271 123.014 122.820 -0.128 0.000 1.865 45 A HA -0.097 4.223 4.320 0.000 0.000 0.217 45 A C 2.046 179.553 177.584 -0.129 0.000 1.191 45 A CA 1.661 53.615 52.037 -0.137 0.000 0.623 45 A CB -0.544 18.325 19.000 -0.218 0.000 0.826 45 A HN 0.394 nan 8.150 nan 0.000 0.444 46 I N -0.345 120.062 120.570 -0.270 0.000 2.163 46 I HA -0.133 4.037 4.170 0.000 0.000 0.243 46 I C 1.360 177.493 176.117 0.026 0.000 1.085 46 I CA 0.772 61.985 61.300 -0.145 0.000 1.347 46 I CB -1.427 36.422 38.000 -0.252 0.000 1.044 46 I HN 0.168 nan 8.210 nan 0.000 0.408 50 A N 1.528 124.226 122.820 -0.203 0.000 1.892 50 A HA -0.059 4.261 4.320 0.000 0.000 0.218 50 A C 1.084 178.576 177.584 -0.153 0.000 1.188 50 A CA 1.834 53.754 52.037 -0.195 0.000 0.631 50 A CB -1.676 17.340 19.000 0.026 0.000 0.822 50 A HN 0.743 nan 8.150 nan 0.000 0.447 54 Q N 2.070 121.690 119.800 -0.300 0.000 2.152 54 Q HA -0.102 4.238 4.340 0.000 0.000 0.206 54 Q C 2.045 177.900 176.000 -0.242 0.000 0.985 54 Q CA 2.855 58.514 55.803 -0.240 0.000 0.863 54 Q CB -0.468 28.238 28.738 -0.052 0.000 0.904 54 Q HN 0.614 nan 8.270 nan 0.000 0.422 55 A N -0.271 122.437 122.820 -0.187 0.000 1.873 55 A HA -0.192 4.128 4.320 0.000 0.000 0.215 55 A C 1.990 179.468 177.584 -0.176 0.000 1.186 55 A CA 1.435 53.396 52.037 -0.127 0.000 0.616 55 A CB -0.512 18.453 19.000 -0.059 0.000 0.823 55 A HN 0.420 nan 8.150 nan 0.000 0.442 56 Q N -0.114 119.540 119.800 -0.244 0.000 1.993 56 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 56 Q C 2.408 178.248 176.000 -0.266 0.000 0.984 56 Q CA 1.687 57.357 55.803 -0.221 0.000 0.837 56 Q CB -1.383 27.226 28.738 -0.216 0.000 0.902 56 Q HN 0.587 nan 8.270 nan 0.000 0.423 57 S N 1.851 117.269 115.700 -0.470 0.000 2.399 57 S HA -0.200 4.270 4.470 0.000 0.000 0.235 57 S C 0.671 175.136 174.600 -0.225 0.000 1.063 57 S CA 1.859 59.795 58.200 -0.440 0.000 1.070 57 S CB -0.445 62.334 63.200 -0.702 0.000 0.904 57 S HN 0.545 nan 8.310 nan 0.000 0.456 58 D N 1.273 121.562 120.400 -0.186 0.000 3.168 58 D HA 0.441 5.081 4.640 0.000 0.000 0.255 58 D C 0.017 176.266 176.300 -0.084 0.000 1.314 58 D CA -0.418 53.516 54.000 -0.110 0.000 0.900 58 D CB -0.639 40.109 40.800 -0.086 0.000 1.072 58 D HN 0.450 nan 8.370 nan 0.000 0.487 149 L N 1.725 122.948 121.223 -0.001 0.000 2.179 149 L HA 0.041 4.381 4.340 0.000 0.000 0.208 149 L C 1.628 178.498 176.870 -0.000 0.000 1.096 149 L CA 1.467 56.306 54.840 -0.001 0.000 0.779 149 L CB -0.371 41.687 42.059 -0.001 0.000 0.922 149 L HN 0.221 nan 8.230 nan 0.000 0.443 150 T N -0.744 113.810 114.554 -0.000 0.000 2.708 150 T HA -0.185 4.165 4.350 0.000 0.000 0.266 150 T C 1.752 176.452 174.700 0.000 0.000 1.037 150 T CA 1.941 64.041 62.100 0.000 0.000 1.146 150 T CB -0.341 68.527 68.868 0.000 0.000 0.865 150 T HN 0.376 nan 8.240 nan 0.000 0.435 151 T N 1.943 116.497 114.554 -0.000 0.000 2.622 151 T HA -0.153 4.197 4.350 0.000 0.000 0.266 151 T C 2.304 177.004 174.700 -0.001 0.000 1.047 151 T CA 1.891 63.991 62.100 -0.000 0.000 1.159 151 T CB -0.890 67.977 68.868 -0.001 0.000 0.863 151 T HN 0.406 nan 8.240 nan 0.000 0.422 152 T N 1.789 116.342 114.554 -0.001 0.000 2.653 152 T HA -0.130 4.220 4.350 0.000 0.000 0.268 152 T C 2.079 176.779 174.700 -0.000 0.000 1.035 152 T CA 1.299 63.398 62.100 -0.002 0.000 1.154 152 T CB -0.640 68.227 68.868 -0.002 0.000 0.862 152 T HN 0.147 nan 8.240 nan 0.000 0.441 153 V N 1.751 121.665 119.914 0.000 0.000 2.515 153 V HA -0.157 3.963 4.120 0.000 0.000 0.250 153 V C 2.101 178.197 176.094 0.002 0.000 1.058 153 V CA 1.604 63.905 62.300 0.001 0.000 1.064 153 V CB -0.687 31.137 31.823 0.002 0.000 0.675 153 V HN 0.560 nan 8.190 nan 0.000 0.461 154 N N 0.195 118.896 118.700 0.002 0.000 2.207 154 N HA -0.109 4.631 4.740 0.000 0.000 0.182 154 N C 1.645 177.157 175.510 0.003 0.000 1.020 154 N CA 1.043 54.095 53.050 0.003 0.000 0.858 154 N CB -0.136 38.352 38.487 0.002 0.000 0.991 154 N HN 0.439 nan 8.380 nan 0.000 0.427 155 N N 0.828 119.529 118.700 0.002 0.000 2.104 155 N HA -0.081 4.659 4.740 0.000 0.000 0.190 155 N C 1.619 177.131 175.510 0.004 0.000 1.024 155 N CA 1.002 54.053 53.050 0.002 0.000 0.853 155 N CB -0.417 38.070 38.487 -0.001 0.000 1.008 155 N HN 0.103 nan 8.380 nan 0.000 0.424 156 S N 0.855 116.557 115.700 0.003 0.000 2.382 156 S HA -0.127 4.343 4.470 0.000 0.000 0.228 156 S C 1.896 176.501 174.600 0.009 0.000 1.027 156 S CA 0.855 59.058 58.200 0.005 0.000 0.991 156 S CB -0.174 63.028 63.200 0.004 0.000 0.823 156 S HN 0.257 nan 8.310 nan 0.000 0.469 157 Q N 0.861 120.666 119.800 0.008 0.000 2.170 157 Q HA 0.027 4.367 4.340 0.000 0.000 0.203 157 Q C 1.876 177.883 176.000 0.012 0.000 0.976 157 Q CA 1.055 56.864 55.803 0.010 0.000 0.858 157 Q CB -0.501 28.241 28.738 0.007 0.000 0.907 157 Q HN 0.337 nan 8.270 nan 0.000 0.433 158 L N 0.449 121.678 121.223 0.011 0.000 2.056 158 L HA -0.107 4.233 4.340 0.000 0.000 0.207 158 L C 1.910 178.792 176.870 0.019 0.000 1.078 158 L CA 1.744 56.592 54.840 0.013 0.000 0.749 158 L CB -0.588 41.477 42.059 0.010 0.000 0.901 158 L HN 0.284 nan 8.230 nan 0.000 0.433 159 E N -0.593 119.618 120.200 0.019 0.000 2.077 159 E HA -0.225 4.125 4.350 0.000 0.000 0.193 159 E C 2.279 178.902 176.600 0.038 0.000 0.989 159 E CA 1.328 57.744 56.400 0.027 0.000 0.800 159 E CB -0.197 29.514 29.700 0.019 0.000 0.746 159 E HN 0.466 nan 8.360 nan 0.000 0.452 160 I N 1.061 121.649 120.570 0.030 0.000 2.286 160 I HA -0.256 3.914 4.170 0.000 0.000 0.248 160 I C 2.679 178.815 176.117 0.032 0.000 1.115 160 I CA 0.862 62.182 61.300 0.033 0.000 1.392 160 I CB -0.219 37.795 38.000 0.023 0.000 1.065 160 I HN 0.132 nan 8.210 nan 0.000 0.418 161 Q N 0.655 120.470 119.800 0.026 0.000 2.046 161 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 161 Q C 1.416 177.433 176.000 0.029 0.000 0.975 161 Q CA 1.097 56.913 55.803 0.022 0.000 0.836 161 Q CB -0.105 28.643 28.738 0.017 0.000 0.896 161 Q HN 0.530 nan 8.270 nan 0.000 0.428 165 N N 0.998 119.705 118.700 0.011 0.000 2.104 165 N HA -0.090 4.650 4.740 0.000 0.000 0.190 165 N C 1.412 176.914 175.510 -0.014 0.000 1.024 165 N CA 1.913 54.962 53.050 -0.001 0.000 0.853 165 N CB -0.262 38.228 38.487 0.005 0.000 1.008 165 N HN 0.424 nan 8.380 nan 0.000 0.424 166 T N 1.768 116.323 114.554 0.003 0.000 2.624 166 T HA -0.189 4.161 4.350 0.000 0.000 0.268 166 T C 1.914 176.573 174.700 -0.068 0.000 1.041 166 T CA 1.066 63.156 62.100 -0.018 0.000 1.159 166 T CB -0.506 68.395 68.868 0.056 0.000 0.863 166 T HN 0.140 nan 8.240 nan 0.000 0.434 167 L N 1.837 123.033 121.223 -0.045 0.000 2.043 167 L HA -0.129 4.211 4.340 0.000 0.000 0.212 167 L C 2.097 178.933 176.870 -0.056 0.000 1.075 167 L CA 1.747 56.554 54.840 -0.055 0.000 0.752 167 L CB -0.713 41.328 42.059 -0.029 0.000 0.891 167 L HN 0.184 nan 8.230 nan 0.000 0.432 168 N N -0.543 118.132 118.700 -0.043 0.000 2.084 168 N HA -0.181 4.559 4.740 0.000 0.000 0.190 168 N C 1.824 177.301 175.510 -0.055 0.000 1.030 168 N CA 1.567 54.593 53.050 -0.040 0.000 0.849 168 N CB -0.451 38.019 38.487 -0.028 0.000 1.012 168 N HN 0.266 nan 8.380 nan 0.000 0.423 169 L N 1.155 122.336 121.223 -0.070 0.000 2.083 169 L HA -0.036 4.304 4.340 0.000 0.000 0.209 169 L C 2.105 178.904 176.870 -0.118 0.000 1.083 169 L CA 1.022 55.809 54.840 -0.088 0.000 0.752 169 L CB -0.858 41.140 42.059 -0.102 0.000 0.899 169 L HN 0.097 nan 8.230 nan 0.000 0.433 170 L N -1.338 119.793 121.223 -0.153 0.000 2.093 170 L HA -0.144 4.196 4.340 0.000 0.000 0.208 170 L C 2.237 179.051 176.870 -0.094 0.000 1.085 170 L CA 1.983 56.715 54.840 -0.179 0.000 0.755 170 L CB -0.834 41.099 42.059 -0.209 0.000 0.904 170 L HN 0.241 nan 8.230 nan 0.000 0.435 171 T N -1.974 112.539 114.554 -0.068 0.000 2.985 171 T HA -0.100 4.250 4.350 0.000 0.000 0.266 171 T C 2.073 176.752 174.700 -0.035 0.000 1.076 171 T CA 1.204 63.279 62.100 -0.042 0.000 1.135 171 T CB -0.058 68.788 68.868 -0.036 0.000 0.890 171 T HN 0.367 nan 8.240 nan 0.000 0.480 172 S N 1.086 116.761 115.700 -0.041 0.000 2.355 172 S HA -0.044 4.426 4.470 0.000 0.000 0.222 172 S C 2.435 177.020 174.600 -0.026 0.000 1.031 172 S CA 1.216 59.396 58.200 -0.034 0.000 0.993 172 S CB -0.481 62.697 63.200 -0.037 0.000 0.859 172 S HN 0.519 nan 8.310 nan 0.000 0.453 173 A N 2.143 124.949 122.820 -0.022 0.000 1.908 173 A HA -0.109 4.211 4.320 0.000 0.000 0.218 173 A C 2.252 179.853 177.584 0.029 0.000 1.181 173 A CA 1.477 53.525 52.037 0.018 0.000 0.627 173 A CB -0.750 18.273 19.000 0.040 0.000 0.818 173 A HN 0.505 nan 8.150 nan 0.000 0.445 174 R N 0.060 120.571 120.500 0.018 0.000 2.081 174 R HA -0.100 4.240 4.340 0.000 0.000 0.235 174 R C 2.332 178.628 176.300 -0.007 0.000 1.131 174 R CA 1.826 57.938 56.100 0.021 0.000 0.960 174 R CB -0.482 29.824 30.300 0.010 0.000 0.856 174 R HN 0.539 nan 8.270 nan 0.000 0.436 175 S N 0.839 116.527 115.700 -0.019 0.000 2.368 175 S HA -0.101 4.369 4.470 0.000 0.000 0.225 175 S C 0.520 175.097 174.600 -0.038 0.000 1.030 175 S CA 0.936 59.117 58.200 -0.031 0.000 0.999 175 S CB -0.268 62.911 63.200 -0.034 0.000 0.844 175 S HN 0.366 nan 8.310 nan 0.000 0.459 179 S N 1.605 117.308 115.700 0.006 0.000 2.370 179 S HA -0.101 4.369 4.470 0.000 0.000 0.226 179 S C 1.669 176.312 174.600 0.071 0.000 1.033 179 S CA 1.072 59.299 58.200 0.045 0.000 1.011 179 S CB -0.178 63.025 63.200 0.005 0.000 0.852 179 S HN 0.285 nan 8.310 nan 0.000 0.457 180 L N 1.377 122.603 121.223 0.005 0.000 1.970 180 L HA -0.250 4.090 4.340 0.000 0.000 0.212 180 L C 2.771 179.644 176.870 0.005 0.000 1.071 180 L CA 1.764 56.593 54.840 -0.018 0.000 0.751 180 L CB -0.554 41.457 42.059 -0.080 0.000 0.889 180 L HN 0.412 nan 8.230 nan 0.000 0.432 181 Q N -1.353 118.454 119.800 0.012 0.000 2.077 181 Q HA -0.310 4.030 4.340 0.000 0.000 0.206 181 Q C 2.052 178.084 176.000 0.054 0.000 0.989 181 Q CA 2.513 58.331 55.803 0.024 0.000 0.853 181 Q CB -0.380 28.378 28.738 0.032 0.000 0.907 181 Q HN 0.555 nan 8.270 nan 0.000 0.418 182 Y N 0.932 121.216 120.300 -0.027 0.000 2.097 182 Y HA -0.253 4.297 4.550 0.000 0.000 0.282 182 Y C 2.288 178.176 175.900 -0.020 0.000 1.152 182 Y CA 1.731 59.819 58.100 -0.021 0.000 1.136 182 Y CB 0.007 38.455 38.460 -0.020 0.000 0.975 182 Y HN -0.034 nan 8.280 nan 0.000 0.498 183 R N -0.672 119.855 120.500 0.045 0.000 2.096 183 R HA -0.142 4.198 4.340 0.000 0.000 0.235 183 R C 2.150 178.392 176.300 -0.097 0.000 1.127 183 R CA 1.866 57.938 56.100 -0.048 0.000 0.968 183 R CB -0.693 29.629 30.300 0.036 0.000 0.861 183 R HN 0.358 nan 8.270 nan 0.000 0.440 184 T N 1.513 116.030 114.554 -0.062 0.000 2.643 184 T HA -0.118 4.232 4.350 0.000 0.000 0.264 184 T C 1.948 176.595 174.700 -0.087 0.000 1.045 184 T CA 1.276 63.340 62.100 -0.059 0.000 1.155 184 T CB -0.207 68.638 68.868 -0.038 0.000 0.863 184 T HN 0.140 nan 8.240 nan 0.000 0.420 185 I N 1.205 121.714 120.570 -0.103 0.000 2.264 185 I HA -0.216 3.954 4.170 0.000 0.000 0.248 185 I C 2.825 178.841 176.117 -0.168 0.000 1.111 185 I CA 1.224 62.456 61.300 -0.115 0.000 1.382 185 I CB -0.402 37.539 38.000 -0.100 0.000 1.060 185 I HN 0.289 nan 8.210 nan 0.000 0.418 186 S N 0.888 116.420 115.700 -0.281 0.000 2.356 186 S HA -0.152 4.318 4.470 0.000 0.000 0.223 186 S C 2.155 176.657 174.600 -0.164 0.000 1.032 186 S CA 1.703 59.722 58.200 -0.301 0.000 1.005 186 S CB -0.707 62.211 63.200 -0.471 0.000 0.867 186 S HN 0.530 nan 8.310 nan 0.000 0.449 187 G N 1.236 109.958 108.800 -0.130 0.000 2.432 187 G HA2 -0.052 3.908 3.960 0.000 0.000 0.219 187 G HA3 -0.052 3.908 3.960 0.000 0.000 0.219 187 G C 1.378 176.241 174.900 -0.062 0.000 1.135 187 G CA 0.838 45.890 45.100 -0.080 0.000 0.767 187 G HN 0.610 nan 8.290 nan 0.000 0.550 188 I N 1.624 122.155 120.570 -0.064 0.000 3.001 188 I HA -0.058 4.112 4.170 0.000 0.000 0.268 188 I C 2.197 178.287 176.117 -0.046 0.000 1.267 188 I CA 1.180 62.452 61.300 -0.047 0.000 1.472 188 I CB 0.129 38.104 38.000 -0.042 0.000 1.089 188 I HN 0.314 nan 8.210 nan 0.000 0.468 189 S N 0.588 116.252 115.700 -0.059 0.000 2.629 189 S HA 0.512 4.982 4.470 0.000 0.000 0.236 189 S C 0.190 174.761 174.600 -0.047 0.000 1.010 189 S CA -0.537 57.632 58.200 -0.051 0.000 0.981 189 S CB -0.143 63.022 63.200 -0.058 0.000 0.919 189 S HN 0.351 nan 8.310 nan 0.000 0.514 190 L N 0.000 121.194 121.223 -0.048 0.000 2.949 190 L HA 0.000 4.340 4.340 0.000 0.000 0.249 190 L CA 0.000 54.816 54.840 -0.039 0.000 0.813 190 L CB 0.000 42.035 42.059 -0.039 0.000 0.961 190 L HN 0.000 nan 8.230 nan 0.000 0.502