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 3f21_1_C DATA FIRST_RESID 134 DATA SEQUENCE SIYQDQEQRI LKFLEELGEG KATTAHDLSG KLGTPKKEIN RVLYSLAKKG DATA SEQUENCE KLQKEAGTPP LWKI 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 134 S HA 0.000 nan 4.470 nan 0.000 0.327 134 S C 0.000 174.631 174.600 0.052 0.000 1.055 134 S CA 0.000 58.231 58.200 0.051 0.000 1.107 134 S CB 0.000 63.247 63.200 0.078 0.000 0.593 135 I N 4.595 125.202 120.570 0.062 0.000 2.233 135 I HA 0.093 4.264 4.170 0.001 0.000 0.243 135 I C 1.724 177.879 176.117 0.064 0.000 1.093 135 I CA 1.755 63.085 61.300 0.050 0.000 1.380 135 I CB -0.576 37.453 38.000 0.050 0.000 1.067 135 I HN 0.889 nan 8.210 nan 0.000 0.413 136 Y N 1.450 121.743 120.300 -0.012 0.000 2.165 136 Y HA -0.283 4.268 4.550 0.001 0.000 0.286 136 Y C 2.511 178.402 175.900 -0.014 0.000 1.155 136 Y CA 2.300 60.390 58.100 -0.015 0.000 1.164 136 Y CB -0.418 38.034 38.460 -0.014 0.000 0.978 136 Y HN 0.360 nan 8.280 nan 0.000 0.513 137 Q N -0.433 119.408 119.800 0.068 0.000 2.119 137 Q HA -0.186 4.154 4.340 0.001 0.000 0.201 137 Q C 1.676 177.632 176.000 -0.074 0.000 0.972 137 Q CA 1.390 57.187 55.803 -0.010 0.000 0.847 137 Q CB -0.134 28.638 28.738 0.057 0.000 0.903 137 Q HN 0.499 nan 8.270 nan 0.000 0.433 138 D N 0.492 120.862 120.400 -0.050 0.000 2.117 138 D HA -0.153 4.488 4.640 0.001 0.000 0.197 138 D C 2.046 178.289 176.300 -0.096 0.000 0.987 138 D CA 0.970 54.938 54.000 -0.053 0.000 0.829 138 D CB -0.051 40.732 40.800 -0.028 0.000 0.961 138 D HN 0.178 nan 8.370 nan 0.000 0.460 139 Q N 0.668 120.376 119.800 -0.153 0.000 2.084 139 Q HA -0.126 4.214 4.340 0.001 0.000 0.202 139 Q C 2.079 177.940 176.000 -0.233 0.000 0.978 139 Q CA 0.907 56.592 55.803 -0.197 0.000 0.844 139 Q CB -0.259 28.326 28.738 -0.255 0.000 0.898 139 Q HN 0.555 nan 8.270 nan 0.000 0.426 140 E N 0.738 120.751 120.200 -0.312 0.000 2.085 140 E HA -0.219 4.132 4.350 0.001 0.000 0.194 140 E C 2.123 178.647 176.600 -0.126 0.000 0.994 140 E CA 0.920 57.174 56.400 -0.244 0.000 0.801 140 E CB -0.084 29.481 29.700 -0.225 0.000 0.743 140 E HN 0.413 nan 8.360 nan 0.000 0.453 141 Q N 0.344 120.088 119.800 -0.094 0.000 2.124 141 Q HA -0.107 4.234 4.340 0.001 0.000 0.202 141 Q C 2.254 178.236 176.000 -0.031 0.000 0.977 141 Q CA 0.973 56.748 55.803 -0.047 0.000 0.850 141 Q CB 0.072 28.791 28.738 -0.033 0.000 0.901 141 Q HN 0.163 nan 8.270 nan 0.000 0.429 142 R N 0.012 120.486 120.500 -0.043 0.000 2.081 142 R HA -0.106 4.234 4.340 0.001 0.000 0.235 142 R C 2.217 178.526 176.300 0.014 0.000 1.131 142 R CA 1.119 57.213 56.100 -0.010 0.000 0.960 142 R CB -0.294 29.989 30.300 -0.028 0.000 0.856 142 R HN 0.301 nan 8.270 nan 0.000 0.436 143 I N 0.542 121.085 120.570 -0.045 0.000 2.179 143 I HA -0.282 3.889 4.170 0.001 0.000 0.242 143 I C 2.272 178.407 176.117 0.030 0.000 1.088 143 I CA 0.837 62.111 61.300 -0.044 0.000 1.357 143 I CB -0.192 37.730 38.000 -0.129 0.000 1.051 143 I HN 0.088 nan 8.210 nan 0.000 0.409 144 L N 1.022 122.247 121.223 0.002 0.000 2.083 144 L HA -0.218 4.122 4.340 0.001 0.000 0.209 144 L C 2.413 179.312 176.870 0.048 0.000 1.083 144 L CA 1.849 56.702 54.840 0.022 0.000 0.752 144 L CB -0.735 41.324 42.059 -0.001 0.000 0.899 144 L HN 0.146 nan 8.230 nan 0.000 0.433 145 K N -1.732 118.697 120.400 0.049 0.000 2.155 145 K HA -0.216 4.104 4.320 0.001 0.000 0.203 145 K C 2.215 178.853 176.600 0.062 0.000 1.052 145 K CA 1.211 57.523 56.287 0.041 0.000 0.948 145 K CB -0.314 32.203 32.500 0.028 0.000 0.728 145 K HN 0.232 nan 8.250 nan 0.000 0.448 146 F N 1.629 121.561 119.950 -0.029 0.000 2.134 146 F HA -0.131 4.397 4.527 0.001 0.000 0.299 146 F C 1.552 177.344 175.800 -0.013 0.000 1.097 146 F CA 1.358 59.344 58.000 -0.023 0.000 1.264 146 F CB -0.076 38.905 39.000 -0.032 0.000 1.001 146 F HN -0.048 nan 8.300 nan 0.000 0.479 147 L N -0.096 121.279 121.223 0.255 0.000 2.093 147 L HA -0.164 4.177 4.340 0.001 0.000 0.208 147 L C 2.268 179.158 176.870 0.033 0.000 1.085 147 L CA 1.432 56.370 54.840 0.164 0.000 0.755 147 L CB -0.765 41.391 42.059 0.162 0.000 0.904 147 L HN 0.151 nan 8.230 nan 0.000 0.435 148 E N 0.131 120.340 120.200 0.015 0.000 2.204 148 E HA -0.213 4.138 4.350 0.001 0.000 0.195 148 E C 1.689 178.260 176.600 -0.049 0.000 0.990 148 E CA 0.979 57.373 56.400 -0.010 0.000 0.821 148 E CB 0.055 29.753 29.700 -0.004 0.000 0.750 148 E HN 0.535 nan 8.360 nan 0.000 0.477 149 E N 0.025 120.164 120.200 -0.101 0.000 2.447 149 E HA -0.034 4.317 4.350 0.001 0.000 0.195 149 E C 1.660 178.141 176.600 -0.199 0.000 1.028 149 E CA -0.172 56.139 56.400 -0.148 0.000 0.876 149 E CB 0.277 29.868 29.700 -0.182 0.000 0.885 149 E HN 0.074 nan 8.360 nan 0.000 0.500 150 L N -0.156 120.939 121.223 -0.214 0.000 2.072 150 L HA 0.068 4.409 4.340 0.001 0.000 0.205 150 L C 0.967 177.786 176.870 -0.086 0.000 1.079 150 L CA 2.125 56.851 54.840 -0.190 0.000 0.752 150 L CB -0.073 41.928 42.059 -0.097 0.000 0.906 150 L HN 0.139 nan 8.230 nan 0.000 0.436 151 G N -2.333 106.436 108.800 -0.052 0.000 2.347 151 G HA2 0.041 4.001 3.960 0.001 0.000 0.224 151 G HA3 0.041 4.001 3.960 0.001 0.000 0.224 151 G C -0.303 174.592 174.900 -0.008 0.000 1.318 151 G CA 0.141 45.224 45.100 -0.028 0.000 1.016 151 G HN 0.007 nan 8.290 nan 0.000 0.469 152 E N -0.620 119.579 120.200 -0.002 0.000 2.905 152 E HA 0.179 4.530 4.350 0.001 0.000 0.197 152 E C 2.083 178.688 176.600 0.009 0.000 1.016 152 E CA 0.707 57.110 56.400 0.005 0.000 1.307 152 E CB -0.237 29.463 29.700 0.000 0.000 1.255 152 E HN 0.802 nan 8.360 nan 0.000 0.527 153 G N 2.314 111.117 108.800 0.004 0.000 3.210 153 G HA2 -0.014 3.947 3.960 0.001 0.000 0.220 153 G HA3 -0.014 3.947 3.960 0.001 0.000 0.220 153 G C 0.475 175.381 174.900 0.010 0.000 1.200 153 G CA 0.059 45.162 45.100 0.005 0.000 0.834 153 G HN -0.189 nan 8.290 nan 0.000 0.524 154 K N 0.535 120.946 120.400 0.017 0.000 2.182 154 K HA 0.721 5.041 4.320 0.001 0.000 0.262 154 K C -0.505 176.125 176.600 0.051 0.000 0.957 154 K CA -0.442 55.862 56.287 0.030 0.000 0.842 154 K CB 2.301 34.815 32.500 0.023 0.000 1.099 154 K HN 0.074 nan 8.250 nan 0.000 0.438 155 A N 1.146 124.004 122.820 0.064 0.000 2.469 155 A HA 0.769 5.089 4.320 0.001 0.000 0.299 155 A C -0.692 176.968 177.584 0.127 0.000 1.098 155 A CA -0.563 51.528 52.037 0.090 0.000 0.737 155 A CB 2.066 21.094 19.000 0.046 0.000 1.312 155 A HN 0.571 nan 8.150 nan 0.000 0.414 156 T N -0.388 114.274 114.554 0.180 0.000 2.843 156 T HA 0.692 5.043 4.350 0.001 0.000 0.302 156 T C -0.108 174.739 174.700 0.245 0.000 1.232 156 T CA 0.306 62.520 62.100 0.190 0.000 1.009 156 T CB 1.406 70.405 68.868 0.217 0.000 1.254 156 T HN 1.407 nan 8.240 nan 0.000 0.504 157 T N 0.436 115.114 114.554 0.206 0.000 2.881 157 T HA 0.662 5.012 4.350 0.001 0.000 0.278 157 T C 1.657 176.451 174.700 0.156 0.000 0.982 157 T CA -0.115 62.142 62.100 0.261 0.000 0.989 157 T CB 0.969 69.963 68.868 0.209 0.000 1.058 157 T HN 0.715 nan 8.240 nan 0.000 0.529 158 A N -0.158 122.752 122.820 0.150 0.000 1.969 158 A HA -0.114 4.206 4.320 0.001 0.000 0.218 158 A C 2.227 179.822 177.584 0.017 0.000 1.169 158 A CA 1.592 53.618 52.037 -0.018 0.000 0.635 158 A CB -1.374 17.632 19.000 0.010 0.000 0.810 158 A HN 1.083 nan 8.150 nan 0.000 0.445 159 H N -0.205 118.869 119.070 0.008 0.000 2.353 159 H HA -0.175 4.381 4.556 0.001 0.000 0.300 159 H C 1.901 177.208 175.328 -0.034 0.000 1.090 159 H CA 2.090 58.134 56.048 -0.006 0.000 1.327 159 H CB -0.094 29.680 29.762 0.020 0.000 1.383 159 H HN 0.578 nan 8.280 nan 0.000 0.508 160 D N -0.011 120.363 120.400 -0.044 0.000 2.097 160 D HA -0.140 4.500 4.640 0.001 0.000 0.197 160 D C 2.396 178.550 176.300 -0.242 0.000 0.984 160 D CA 0.656 54.587 54.000 -0.114 0.000 0.826 160 D CB -0.146 40.666 40.800 0.021 0.000 0.973 160 D HN 0.206 nan 8.370 nan 0.000 0.460 161 L N 0.542 121.594 121.223 -0.284 0.000 1.989 161 L HA -0.149 4.192 4.340 0.001 0.000 0.211 161 L C 2.566 179.219 176.870 -0.361 0.000 1.071 161 L CA 1.821 56.377 54.840 -0.474 0.000 0.749 161 L CB -1.480 40.344 42.059 -0.393 0.000 0.890 161 L HN 0.153 nan 8.230 nan 0.000 0.431 162 S N -0.829 114.715 115.700 -0.260 0.000 2.365 162 S HA -0.188 4.282 4.470 0.001 0.000 0.225 162 S C 2.061 176.533 174.600 -0.213 0.000 1.039 162 S CA 1.609 59.685 58.200 -0.208 0.000 1.033 162 S CB -0.708 62.395 63.200 -0.162 0.000 0.887 162 S HN 0.577 nan 8.310 nan 0.000 0.447 163 G N 1.319 109.957 108.800 -0.270 0.000 2.402 163 G HA2 -0.103 3.858 3.960 0.001 0.000 0.216 163 G HA3 -0.103 3.858 3.960 0.001 0.000 0.216 163 G C 1.615 176.423 174.900 -0.153 0.000 1.162 163 G CA 0.525 45.493 45.100 -0.221 0.000 0.777 163 G HN 0.396 nan 8.290 nan 0.000 0.539 164 K N 0.243 120.537 120.400 -0.177 0.000 2.155 164 K HA 0.152 4.473 4.320 0.001 0.000 0.203 164 K C 2.181 178.723 176.600 -0.098 0.000 1.052 164 K CA 0.496 56.719 56.287 -0.106 0.000 0.948 164 K CB -0.297 32.142 32.500 -0.101 0.000 0.728 164 K HN 0.360 nan 8.250 nan 0.000 0.448 165 L N -0.115 121.009 121.223 -0.166 0.000 2.607 165 L HA 0.195 4.536 4.340 0.001 0.000 0.228 165 L C 0.743 177.560 176.870 -0.088 0.000 1.123 165 L CA 0.105 54.876 54.840 -0.116 0.000 0.890 165 L CB -0.296 41.666 42.059 -0.161 0.000 1.103 165 L HN 0.210 nan 8.230 nan 0.000 0.468 166 G N 1.543 110.288 108.800 -0.091 0.000 2.356 166 G HA2 -0.257 3.704 3.960 0.001 0.000 0.296 166 G HA3 -0.257 3.704 3.960 0.001 0.000 0.296 166 G C 0.083 174.943 174.900 -0.067 0.000 1.022 166 G CA 0.639 45.698 45.100 -0.069 0.000 0.961 166 G HN 0.327 nan 8.290 nan 0.000 0.510 167 T N 0.604 115.106 114.554 -0.086 0.000 2.863 167 T HA 0.559 4.909 4.350 0.001 0.000 0.285 167 T C -2.523 172.135 174.700 -0.071 0.000 1.009 167 T CA -1.151 60.904 62.100 -0.075 0.000 0.989 167 T CB 2.652 71.465 68.868 -0.092 0.000 1.004 167 T HN -0.000 nan 8.240 nan 0.000 0.455 168 P HA 0.109 nan 4.420 nan 0.000 0.264 168 P C 0.778 178.056 177.300 -0.037 0.000 1.193 168 P CA -0.149 62.932 63.100 -0.033 0.000 0.763 168 P CB 0.656 32.347 31.700 -0.016 0.000 0.810 169 K N 4.396 124.780 120.400 -0.026 0.000 2.113 169 K HA -0.266 4.054 4.320 0.001 0.000 0.208 169 K C 1.805 178.400 176.600 -0.009 0.000 1.047 169 K CA 1.794 58.071 56.287 -0.017 0.000 0.928 169 K CB -0.100 32.417 32.500 0.029 0.000 0.716 169 K HN 0.274 nan 8.250 nan 0.000 0.446 170 K N 0.878 121.279 120.400 0.001 0.000 2.032 170 K HA -0.247 4.073 4.320 0.001 0.000 0.209 170 K C 2.039 178.642 176.600 0.005 0.000 1.048 170 K CA 2.044 58.334 56.287 0.006 0.000 0.927 170 K CB -0.111 32.393 32.500 0.006 0.000 0.712 170 K HN 0.249 nan 8.250 nan 0.000 0.441 171 E N 0.206 120.407 120.200 0.001 0.000 2.106 171 E HA -0.165 4.186 4.350 0.001 0.000 0.192 171 E C 2.013 178.598 176.600 -0.025 0.000 0.984 171 E CA 0.901 57.311 56.400 0.017 0.000 0.806 171 E CB 0.088 29.796 29.700 0.014 0.000 0.750 171 E HN 0.298 nan 8.360 nan 0.000 0.458 172 I N 1.481 122.008 120.570 -0.071 0.000 2.163 172 I HA -0.287 3.883 4.170 0.001 0.000 0.243 172 I C 1.956 177.981 176.117 -0.154 0.000 1.085 172 I CA 1.521 62.738 61.300 -0.138 0.000 1.347 172 I CB -1.384 36.520 38.000 -0.159 0.000 1.044 172 I HN 0.210 nan 8.210 nan 0.000 0.408 173 N N 0.139 118.791 118.700 -0.081 0.000 2.223 173 N HA -0.214 4.527 4.740 0.001 0.000 0.185 173 N C 1.938 177.490 175.510 0.070 0.000 1.016 173 N CA 0.614 53.659 53.050 -0.008 0.000 0.863 173 N CB 0.016 38.569 38.487 0.112 0.000 0.983 173 N HN 0.138 nan 8.380 nan 0.000 0.429 174 R N 1.013 121.540 120.500 0.044 0.000 2.080 174 R HA -0.061 4.280 4.340 0.001 0.000 0.236 174 R C 1.762 178.123 176.300 0.102 0.000 1.137 174 R CA 1.303 57.457 56.100 0.090 0.000 0.943 174 R CB -0.836 29.538 30.300 0.124 0.000 0.846 174 R HN 0.017 nan 8.270 nan 0.000 0.431 175 V N 0.854 120.784 119.914 0.027 0.000 2.295 175 V HA -0.225 3.896 4.120 0.001 0.000 0.246 175 V C 2.435 178.460 176.094 -0.115 0.000 1.049 175 V CA 1.928 64.203 62.300 -0.043 0.000 1.024 175 V CB -0.558 31.150 31.823 -0.192 0.000 0.648 175 V HN 0.272 nan 8.190 nan 0.000 0.447 176 L N -1.413 119.640 121.223 -0.283 0.000 1.990 176 L HA -0.250 4.091 4.340 0.001 0.000 0.213 176 L C 2.551 179.149 176.870 -0.453 0.000 1.072 176 L CA 2.096 56.577 54.840 -0.599 0.000 0.755 176 L CB -0.702 40.556 42.059 -1.336 0.000 0.889 176 L HN 0.295 nan 8.230 nan 0.000 0.432 177 Y N -1.009 119.134 120.300 -0.261 0.000 2.242 177 Y HA -0.238 4.313 4.550 0.001 0.000 0.291 177 Y C 3.039 178.975 175.900 0.061 0.000 1.137 177 Y CA 1.627 59.752 58.100 0.041 0.000 1.181 177 Y CB -0.389 38.123 38.460 0.086 0.000 0.989 177 Y HN 0.144 nan 8.280 nan 0.000 0.527 178 S N -0.176 115.623 115.700 0.164 0.000 2.382 178 S HA -0.144 4.326 4.470 0.001 0.000 0.228 178 S C 1.878 176.535 174.600 0.095 0.000 1.027 178 S CA 1.175 59.454 58.200 0.130 0.000 0.991 178 S CB -0.390 62.893 63.200 0.138 0.000 0.823 178 S HN 0.453 nan 8.310 nan 0.000 0.469 179 L N 0.641 121.897 121.223 0.054 0.000 2.209 179 L HA 0.155 4.496 4.340 0.001 0.000 0.207 179 L C 2.897 179.816 176.870 0.083 0.000 1.094 179 L CA 0.866 55.734 54.840 0.047 0.000 0.790 179 L CB -0.573 41.488 42.059 0.004 0.000 0.932 179 L HN 0.383 nan 8.230 nan 0.000 0.447 180 A N 0.191 123.087 122.820 0.127 0.000 1.930 180 A HA -0.228 4.092 4.320 0.001 0.000 0.217 180 A C 2.296 179.954 177.584 0.124 0.000 1.175 180 A CA 1.692 53.831 52.037 0.170 0.000 0.627 180 A CB -0.289 18.889 19.000 0.296 0.000 0.815 180 A HN 0.219 nan 8.150 nan 0.000 0.443 181 K N 0.332 120.811 120.400 0.132 0.000 2.009 181 K HA -0.097 4.223 4.320 0.001 0.000 0.210 181 K C 1.311 177.959 176.600 0.079 0.000 1.049 181 K CA 1.668 58.022 56.287 0.111 0.000 0.929 181 K CB -0.147 32.424 32.500 0.119 0.000 0.714 181 K HN 0.392 nan 8.250 nan 0.000 0.440 182 K N -0.374 120.070 120.400 0.073 0.000 2.630 182 K HA 0.060 4.381 4.320 0.001 0.000 0.204 182 K C 0.713 177.343 176.600 0.050 0.000 1.024 182 K CA 0.492 56.812 56.287 0.056 0.000 1.157 182 K CB -0.001 32.530 32.500 0.052 0.000 0.899 182 K HN 0.499 nan 8.250 nan 0.000 0.501 183 G N 1.885 110.718 108.800 0.054 0.000 2.205 183 G HA2 -0.390 3.571 3.960 0.001 0.000 0.269 183 G HA3 -0.390 3.571 3.960 0.001 0.000 0.269 183 G C 0.884 175.811 174.900 0.045 0.000 0.977 183 G CA 1.034 46.161 45.100 0.046 0.000 0.652 183 G HN 0.424 nan 8.290 nan 0.000 0.539 184 K N -0.795 119.634 120.400 0.049 0.000 2.283 184 K HA 0.262 4.582 4.320 0.001 0.000 0.202 184 K C 1.161 177.795 176.600 0.057 0.000 1.048 184 K CA 0.581 56.895 56.287 0.045 0.000 0.948 184 K CB 0.139 32.662 32.500 0.038 0.000 0.742 184 K HN 0.425 nan 8.250 nan 0.000 0.458 185 L N -0.012 121.260 121.223 0.081 0.000 2.309 185 L HA 0.353 4.693 4.340 0.001 0.000 0.261 185 L C -0.798 176.138 176.870 0.110 0.000 1.021 185 L CA -0.979 53.932 54.840 0.119 0.000 0.823 185 L CB 2.163 44.332 42.059 0.183 0.000 1.366 185 L HN -0.071 nan 8.230 nan 0.000 0.423 186 Q N 2.038 121.895 119.800 0.095 0.000 2.330 186 Q HA 0.311 4.652 4.340 0.001 0.000 0.269 186 Q C -1.229 174.706 176.000 -0.110 0.000 1.022 186 Q CA -0.666 55.138 55.803 0.001 0.000 0.796 186 Q CB 2.262 30.993 28.738 -0.011 0.000 1.271 186 Q HN 0.385 nan 8.270 nan 0.000 0.450 187 K N 3.678 123.900 120.400 -0.296 0.000 2.185 187 K HA 0.250 4.570 4.320 0.001 0.000 0.269 187 K C -1.000 175.315 176.600 -0.475 0.000 0.987 187 K CA -0.351 55.498 56.287 -0.729 0.000 0.865 187 K CB 0.934 32.810 32.500 -1.039 0.000 1.090 187 K HN 0.578 nan 8.250 nan 0.000 0.450 188 E N 3.153 123.063 120.200 -0.482 0.000 2.113 188 E HA 0.243 4.593 4.350 0.001 0.000 0.273 188 E C -0.367 176.069 176.600 -0.272 0.000 0.924 188 E CA -0.747 55.484 56.400 -0.282 0.000 0.764 188 E CB 1.546 31.129 29.700 -0.196 0.000 1.104 188 E HN 0.696 nan 8.360 nan 0.000 0.406 189 A N 3.041 125.747 122.820 -0.191 0.000 2.583 189 A HA 0.422 4.742 4.320 0.001 0.000 0.231 189 A C 0.756 178.275 177.584 -0.109 0.000 1.065 189 A CA 1.013 52.968 52.037 -0.136 0.000 0.760 189 A CB 0.094 19.044 19.000 -0.084 0.000 1.001 189 A HN 0.839 nan 8.150 nan 0.000 0.509 190 G N -1.051 107.704 108.800 -0.074 0.000 2.356 190 G HA2 0.501 4.462 3.960 0.001 0.000 0.300 190 G HA3 0.501 4.462 3.960 0.001 0.000 0.300 190 G C -0.881 174.008 174.900 -0.018 0.000 1.331 190 G CA -0.082 44.990 45.100 -0.046 0.000 0.905 190 G HN 1.240 nan 8.290 nan 0.000 0.587 191 T N 2.889 117.441 114.554 -0.003 0.000 3.038 191 T HA 0.612 4.962 4.350 0.001 0.000 0.344 191 T C -1.774 172.936 174.700 0.016 0.000 1.054 191 T CA -0.538 61.571 62.100 0.015 0.000 1.092 191 T CB 1.471 70.346 68.868 0.011 0.000 1.031 191 T HN 0.757 nan 8.240 nan 0.000 0.482 192 P HA 0.509 nan 4.420 nan 0.000 0.276 192 P C -3.018 174.313 177.300 0.053 0.000 1.261 192 P CA -1.669 61.473 63.100 0.071 0.000 0.800 192 P CB 0.106 31.869 31.700 0.104 0.000 1.066 193 P HA 0.206 nan 4.420 nan 0.000 0.272 193 P C -0.506 176.697 177.300 -0.161 0.000 1.223 193 P CA 0.180 63.211 63.100 -0.115 0.000 0.784 193 P CB 0.404 32.011 31.700 -0.156 0.000 0.923 194 L N 2.568 123.585 121.223 -0.344 0.000 2.325 194 L HA 0.506 4.847 4.340 0.001 0.000 0.278 194 L C -0.655 175.951 176.870 -0.440 0.000 1.023 194 L CA -0.425 54.293 54.840 -0.202 0.000 0.811 194 L CB 0.994 42.992 42.059 -0.101 0.000 1.249 194 L HN 0.400 nan 8.230 nan 0.000 0.431 195 W N 3.039 124.326 121.300 -0.023 0.000 2.785 195 W HA 0.657 5.317 4.660 0.000 0.000 0.333 195 W C -0.453 176.063 176.519 -0.004 0.000 1.062 195 W CA -0.624 56.701 57.345 -0.035 0.000 1.233 195 W CB 1.629 31.054 29.460 -0.057 0.000 1.413 195 W HN 0.313 nan 8.180 nan 0.000 0.489 196 K N 1.228 121.748 120.400 0.200 0.000 2.548 196 K HA 0.610 4.930 4.320 0.001 0.000 0.282 196 K C -0.666 176.000 176.600 0.110 0.000 1.006 196 K CA -0.923 55.443 56.287 0.132 0.000 0.892 196 K CB 1.372 33.914 32.500 0.069 0.000 1.499 196 K HN 0.208 nan 8.250 nan 0.000 0.433 197 I N 0.000 120.618 120.570 0.080 0.000 2.984 197 I HA 0.000 4.171 4.170 0.001 0.000 0.288 197 I CA 0.000 61.336 61.300 0.060 0.000 1.566 197 I CB 0.000 38.025 38.000 0.041 0.000 1.214 197 I HN 0.000 nan 8.210 nan 0.000 0.494