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_A DATA FIRST_RESID 133 DATA SEQUENCE LSIYQDQEQR ILKFLEELGE GKATTAHDLS GKLGTPKKEI NRVLYSLAKK DATA SEQUENCE GKLQKEAGTP PLWKIAV 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 133 L HA 0.000 nan 4.340 nan 0.000 0.249 133 L C 0.000 176.882 176.870 0.020 0.000 1.165 133 L CA 0.000 54.848 54.840 0.014 0.000 0.813 133 L CB 0.000 42.065 42.059 0.009 0.000 0.961 134 S N -0.809 114.912 115.700 0.035 0.000 2.634 134 S HA 0.658 5.126 4.470 -0.004 0.000 0.261 134 S C 1.309 175.938 174.600 0.049 0.000 1.271 134 S CA -0.250 57.979 58.200 0.049 0.000 0.985 134 S CB 1.230 64.478 63.200 0.080 0.000 0.968 134 S HN 0.268 nan 8.310 nan 0.000 0.568 135 I N 0.002 120.608 120.570 0.060 0.000 2.315 135 I HA -0.090 4.078 4.170 -0.004 0.000 0.248 135 I C 2.233 178.392 176.117 0.071 0.000 1.117 135 I CA 1.333 62.663 61.300 0.051 0.000 1.404 135 I CB -0.372 37.658 38.000 0.050 0.000 1.071 135 I HN 0.794 nan 8.210 nan 0.000 0.419 136 Y N 1.643 121.936 120.300 -0.011 0.000 2.200 136 Y HA -0.267 4.282 4.550 -0.002 0.000 0.290 136 Y C 2.567 178.459 175.900 -0.013 0.000 1.137 136 Y CA 1.632 59.724 58.100 -0.013 0.000 1.163 136 Y CB -0.308 38.145 38.460 -0.012 0.000 0.988 136 Y HN 0.151 nan 8.280 nan 0.000 0.518 137 Q N -0.153 119.634 119.800 -0.023 0.000 2.084 137 Q HA -0.205 4.133 4.340 -0.004 0.000 0.202 137 Q C 1.789 177.715 176.000 -0.123 0.000 0.978 137 Q CA 1.598 57.342 55.803 -0.098 0.000 0.844 137 Q CB -0.137 28.603 28.738 0.003 0.000 0.898 137 Q HN 0.479 nan 8.270 nan 0.000 0.426 138 D N 0.279 120.636 120.400 -0.072 0.000 2.123 138 D HA -0.213 4.425 4.640 -0.004 0.000 0.196 138 D C 1.756 177.996 176.300 -0.100 0.000 0.992 138 D CA 1.154 55.117 54.000 -0.063 0.000 0.833 138 D CB -0.143 40.638 40.800 -0.032 0.000 0.954 138 D HN 0.313 nan 8.370 nan 0.000 0.455 139 Q N 0.498 120.207 119.800 -0.152 0.000 2.046 139 Q HA -0.159 4.179 4.340 -0.004 0.000 0.200 139 Q C 1.873 177.736 176.000 -0.228 0.000 0.975 139 Q CA 1.195 56.889 55.803 -0.181 0.000 0.836 139 Q CB 0.115 28.730 28.738 -0.204 0.000 0.896 139 Q HN 0.305 nan 8.270 nan 0.000 0.428 140 E N -0.210 119.786 120.200 -0.339 0.000 2.077 140 E HA -0.214 4.134 4.350 -0.004 0.000 0.193 140 E C 2.228 178.737 176.600 -0.152 0.000 0.989 140 E CA 0.977 57.205 56.400 -0.288 0.000 0.800 140 E CB 0.067 29.570 29.700 -0.328 0.000 0.746 140 E HN 0.350 nan 8.360 nan 0.000 0.452 141 Q N 0.362 120.091 119.800 -0.119 0.000 2.119 141 Q HA -0.113 4.224 4.340 -0.004 0.000 0.201 141 Q C 2.077 178.054 176.000 -0.037 0.000 0.972 141 Q CA 1.036 56.802 55.803 -0.062 0.000 0.847 141 Q CB -0.241 28.469 28.738 -0.047 0.000 0.903 141 Q HN 0.212 nan 8.270 nan 0.000 0.433 142 R N 0.016 120.487 120.500 -0.048 0.000 2.081 142 R HA -0.061 4.277 4.340 -0.004 0.000 0.235 142 R C 2.318 178.626 176.300 0.012 0.000 1.131 142 R CA 1.009 57.100 56.100 -0.015 0.000 0.960 142 R CB -0.158 30.119 30.300 -0.039 0.000 0.856 142 R HN 0.222 nan 8.270 nan 0.000 0.436 143 I N 0.476 121.021 120.570 -0.043 0.000 2.233 143 I HA -0.277 3.891 4.170 -0.004 0.000 0.243 143 I C 2.167 178.303 176.117 0.033 0.000 1.093 143 I CA 1.016 62.293 61.300 -0.038 0.000 1.380 143 I CB -0.148 37.779 38.000 -0.121 0.000 1.067 143 I HN 0.183 nan 8.210 nan 0.000 0.413 144 L N 0.684 121.906 121.223 -0.001 0.000 2.079 144 L HA -0.252 4.086 4.340 -0.004 0.000 0.210 144 L C 2.639 179.536 176.870 0.046 0.000 1.081 144 L CA 1.484 56.335 54.840 0.018 0.000 0.752 144 L CB -0.535 41.520 42.059 -0.006 0.000 0.896 144 L HN 0.252 nan 8.230 nan 0.000 0.433 145 K N -0.093 120.335 120.400 0.047 0.000 2.057 145 K HA -0.227 4.090 4.320 -0.004 0.000 0.206 145 K C 2.222 178.863 176.600 0.067 0.000 1.050 145 K CA 1.395 57.707 56.287 0.043 0.000 0.935 145 K CB -0.174 32.346 32.500 0.033 0.000 0.715 145 K HN 0.081 nan 8.250 nan 0.000 0.439 146 F N 1.790 121.724 119.950 -0.028 0.000 2.095 146 F HA -0.177 4.348 4.527 -0.003 0.000 0.298 146 F C 1.741 177.534 175.800 -0.011 0.000 1.104 146 F CA 1.485 59.471 58.000 -0.022 0.000 1.232 146 F CB -0.154 38.828 39.000 -0.030 0.000 0.987 146 F HN -0.038 nan 8.300 nan 0.000 0.475 147 L N -0.123 121.257 121.223 0.262 0.000 2.141 147 L HA -0.183 4.155 4.340 -0.004 0.000 0.209 147 L C 2.260 179.154 176.870 0.040 0.000 1.094 147 L CA 1.462 56.401 54.840 0.165 0.000 0.763 147 L CB -0.708 41.446 42.059 0.159 0.000 0.908 147 L HN 0.193 nan 8.230 nan 0.000 0.437 148 E N 0.137 120.348 120.200 0.018 0.000 2.107 148 E HA -0.174 4.173 4.350 -0.004 0.000 0.191 148 E C 1.478 178.051 176.600 -0.046 0.000 0.982 148 E CA 0.858 57.253 56.400 -0.007 0.000 0.809 148 E CB 0.034 29.732 29.700 -0.003 0.000 0.756 148 E HN 0.541 nan 8.360 nan 0.000 0.459 149 E N 0.444 120.588 120.200 -0.094 0.000 2.494 149 E HA -0.054 4.294 4.350 -0.004 0.000 0.193 149 E C 1.376 177.871 176.600 -0.176 0.000 1.074 149 E CA -0.129 56.190 56.400 -0.135 0.000 0.867 149 E CB 0.273 29.872 29.700 -0.170 0.000 0.924 149 E HN 0.101 nan 8.360 nan 0.000 0.502 150 L N 0.235 121.368 121.223 -0.150 0.000 2.068 150 L HA 0.125 4.463 4.340 -0.004 0.000 0.204 150 L C 1.042 177.870 176.870 -0.069 0.000 1.076 150 L CA 2.028 56.791 54.840 -0.129 0.000 0.753 150 L CB -0.392 41.635 42.059 -0.054 0.000 0.910 150 L HN 0.198 nan 8.230 nan 0.000 0.439 151 G N -1.849 106.925 108.800 -0.044 0.000 2.320 151 G HA2 -0.032 3.925 3.960 -0.004 0.000 0.274 151 G HA3 -0.032 3.925 3.960 -0.004 0.000 0.274 151 G C -0.091 174.801 174.900 -0.013 0.000 1.324 151 G CA 0.147 45.230 45.100 -0.028 0.000 0.957 151 G HN 0.130 nan 8.290 nan 0.000 0.481 152 E N 0.012 120.206 120.200 -0.010 0.000 1.987 152 E HA 0.175 4.522 4.350 -0.004 0.000 0.200 152 E C 2.195 178.795 176.600 0.001 0.000 0.990 152 E CA 2.769 59.166 56.400 -0.005 0.000 0.859 152 E CB -0.989 28.708 29.700 -0.005 0.000 0.805 152 E HN 1.254 nan 8.360 nan 0.000 0.499 153 G N -0.235 108.566 108.800 0.001 0.000 3.337 153 G HA2 0.131 4.089 3.960 -0.004 0.000 0.246 153 G HA3 0.131 4.089 3.960 -0.004 0.000 0.246 153 G C -0.362 174.543 174.900 0.009 0.000 1.131 153 G CA -0.435 44.667 45.100 0.004 0.000 0.773 153 G HN 0.017 nan 8.290 nan 0.000 0.544 154 K N 1.248 121.655 120.400 0.012 0.000 2.401 154 K HA 0.578 4.895 4.320 -0.004 0.000 0.278 154 K C 0.346 176.972 176.600 0.044 0.000 1.018 154 K CA 0.223 56.523 56.287 0.022 0.000 0.981 154 K CB 1.379 33.887 32.500 0.014 0.000 0.933 154 K HN 0.194 nan 8.250 nan 0.000 0.477 155 A N 1.495 124.348 122.820 0.055 0.000 2.387 155 A HA 0.820 5.137 4.320 -0.004 0.000 0.303 155 A C -0.466 177.191 177.584 0.121 0.000 1.145 155 A CA -0.507 51.582 52.037 0.087 0.000 0.801 155 A CB 1.870 20.899 19.000 0.048 0.000 1.342 155 A HN 0.566 nan 8.150 nan 0.000 0.440 156 T N -0.856 113.805 114.554 0.178 0.000 2.816 156 T HA 0.666 5.014 4.350 -0.004 0.000 0.299 156 T C -0.161 174.678 174.700 0.233 0.000 1.230 156 T CA 0.290 62.507 62.100 0.195 0.000 1.007 156 T CB 1.388 70.407 68.868 0.252 0.000 1.289 156 T HN 1.387 nan 8.240 nan 0.000 0.508 157 T N 0.129 114.804 114.554 0.201 0.000 2.902 157 T HA 0.668 5.015 4.350 -0.004 0.000 0.280 157 T C 1.606 176.421 174.700 0.192 0.000 0.992 157 T CA -0.065 62.181 62.100 0.243 0.000 1.015 157 T CB 1.003 69.992 68.868 0.202 0.000 1.044 157 T HN 0.705 nan 8.240 nan 0.000 0.520 158 A N 0.153 123.101 122.820 0.213 0.000 1.969 158 A HA -0.054 4.264 4.320 -0.004 0.000 0.218 158 A C 2.151 179.764 177.584 0.049 0.000 1.169 158 A CA 2.008 54.075 52.037 0.051 0.000 0.635 158 A CB -1.491 17.556 19.000 0.078 0.000 0.810 158 A HN 1.105 nan 8.150 nan 0.000 0.445 159 H N 0.225 119.310 119.070 0.025 0.000 2.319 159 H HA -0.171 4.382 4.556 -0.004 0.000 0.299 159 H C 1.832 177.147 175.328 -0.022 0.000 1.092 159 H CA 2.197 58.248 56.048 0.006 0.000 1.302 159 H CB -0.253 29.527 29.762 0.029 0.000 1.373 159 H HN 0.511 nan 8.280 nan 0.000 0.497 160 D N -0.615 119.751 120.400 -0.056 0.000 2.097 160 D HA -0.141 4.497 4.640 -0.004 0.000 0.197 160 D C 2.235 178.395 176.300 -0.234 0.000 0.984 160 D CA 0.906 54.831 54.000 -0.124 0.000 0.826 160 D CB -0.374 40.445 40.800 0.032 0.000 0.973 160 D HN 0.311 nan 8.370 nan 0.000 0.460 161 L N 0.577 121.636 121.223 -0.273 0.000 2.012 161 L HA -0.148 4.190 4.340 -0.004 0.000 0.210 161 L C 2.542 179.189 176.870 -0.373 0.000 1.073 161 L CA 1.974 56.521 54.840 -0.488 0.000 0.748 161 L CB -1.501 40.326 42.059 -0.387 0.000 0.891 161 L HN 0.174 nan 8.230 nan 0.000 0.431 162 S N -0.883 114.667 115.700 -0.249 0.000 2.370 162 S HA -0.145 4.322 4.470 -0.004 0.000 0.226 162 S C 2.079 176.561 174.600 -0.196 0.000 1.033 162 S CA 1.403 59.488 58.200 -0.191 0.000 1.011 162 S CB -0.664 62.459 63.200 -0.128 0.000 0.852 162 S HN 0.558 nan 8.310 nan 0.000 0.457 163 G N 1.440 110.093 108.800 -0.245 0.000 2.402 163 G HA2 -0.098 3.860 3.960 -0.004 0.000 0.216 163 G HA3 -0.098 3.860 3.960 -0.004 0.000 0.216 163 G C 1.630 176.443 174.900 -0.146 0.000 1.162 163 G CA 0.507 45.484 45.100 -0.205 0.000 0.777 163 G HN 0.414 nan 8.290 nan 0.000 0.539 164 K N 0.218 120.513 120.400 -0.174 0.000 2.155 164 K HA 0.146 4.464 4.320 -0.004 0.000 0.203 164 K C 2.219 178.759 176.600 -0.101 0.000 1.052 164 K CA 0.504 56.727 56.287 -0.107 0.000 0.948 164 K CB -0.273 32.161 32.500 -0.110 0.000 0.728 164 K HN 0.356 nan 8.250 nan 0.000 0.448 165 L N -0.277 120.845 121.223 -0.168 0.000 2.607 165 L HA 0.173 4.510 4.340 -0.004 0.000 0.228 165 L C 0.843 177.661 176.870 -0.087 0.000 1.123 165 L CA 0.225 54.992 54.840 -0.121 0.000 0.890 165 L CB -0.184 41.775 42.059 -0.167 0.000 1.103 165 L HN 0.262 nan 8.230 nan 0.000 0.468 166 G N 1.198 109.945 108.800 -0.088 0.000 2.249 166 G HA2 -0.252 3.705 3.960 -0.004 0.000 0.273 166 G HA3 -0.252 3.705 3.960 -0.004 0.000 0.273 166 G C 0.123 174.987 174.900 -0.059 0.000 1.036 166 G CA 0.543 45.605 45.100 -0.064 0.000 0.824 166 G HN 0.307 nan 8.290 nan 0.000 0.504 167 T N 0.988 115.496 114.554 -0.077 0.000 2.841 167 T HA 0.559 4.906 4.350 -0.004 0.000 0.283 167 T C -2.492 172.172 174.700 -0.060 0.000 1.000 167 T CA -1.103 60.959 62.100 -0.064 0.000 0.977 167 T CB 2.606 71.429 68.868 -0.076 0.000 0.979 167 T HN -0.012 nan 8.240 nan 0.000 0.446 168 P HA 0.071 nan 4.420 nan 0.000 0.264 168 P C 0.787 178.073 177.300 -0.025 0.000 1.183 168 P CA -0.074 63.012 63.100 -0.023 0.000 0.763 168 P CB 0.630 32.324 31.700 -0.011 0.000 0.807 169 K N 4.508 124.903 120.400 -0.008 0.000 2.160 169 K HA -0.253 4.064 4.320 -0.004 0.000 0.206 169 K C 1.785 178.387 176.600 0.003 0.000 1.047 169 K CA 1.519 57.808 56.287 0.002 0.000 0.930 169 K CB -0.073 32.460 32.500 0.055 0.000 0.720 169 K HN 0.267 nan 8.250 nan 0.000 0.450 170 K N 0.943 121.348 120.400 0.008 0.000 2.032 170 K HA -0.211 4.107 4.320 -0.004 0.000 0.209 170 K C 1.662 178.261 176.600 -0.000 0.000 1.048 170 K CA 1.902 58.193 56.287 0.007 0.000 0.927 170 K CB -0.027 32.475 32.500 0.004 0.000 0.712 170 K HN 0.288 nan 8.250 nan 0.000 0.441 171 E N 0.428 120.624 120.200 -0.006 0.000 2.072 171 E HA -0.161 4.187 4.350 -0.004 0.000 0.191 171 E C 2.137 178.722 176.600 -0.024 0.000 0.985 171 E CA 0.982 57.381 56.400 -0.002 0.000 0.801 171 E CB -0.018 29.680 29.700 -0.003 0.000 0.750 171 E HN 0.269 nan 8.360 nan 0.000 0.452 172 I N 1.873 122.408 120.570 -0.058 0.000 2.127 172 I HA -0.282 3.885 4.170 -0.004 0.000 0.241 172 I C 2.037 178.070 176.117 -0.140 0.000 1.075 172 I CA 1.299 62.528 61.300 -0.118 0.000 1.334 172 I CB -1.218 36.699 38.000 -0.139 0.000 1.040 172 I HN 0.143 nan 8.210 nan 0.000 0.405 173 N N 0.709 119.363 118.700 -0.075 0.000 2.149 173 N HA -0.201 4.537 4.740 -0.004 0.000 0.188 173 N C 1.974 177.523 175.510 0.066 0.000 1.019 173 N CA 0.981 54.026 53.050 -0.008 0.000 0.857 173 N CB -0.352 38.207 38.487 0.120 0.000 0.997 173 N HN 0.340 nan 8.380 nan 0.000 0.426 174 R N 0.527 121.046 120.500 0.031 0.000 2.081 174 R HA -0.061 4.277 4.340 -0.004 0.000 0.235 174 R C 1.868 178.207 176.300 0.065 0.000 1.131 174 R CA 1.043 57.174 56.100 0.052 0.000 0.960 174 R CB -0.013 30.312 30.300 0.042 0.000 0.856 174 R HN 0.014 nan 8.270 nan 0.000 0.436 175 V N 0.980 120.899 119.914 0.007 0.000 2.407 175 V HA -0.190 3.928 4.120 -0.004 0.000 0.245 175 V C 2.317 178.333 176.094 -0.129 0.000 1.041 175 V CA 1.330 63.616 62.300 -0.024 0.000 1.040 175 V CB -0.314 31.449 31.823 -0.101 0.000 0.671 175 V HN 0.308 nan 8.190 nan 0.000 0.455 176 L N -1.342 119.697 121.223 -0.307 0.000 1.989 176 L HA -0.220 4.117 4.340 -0.004 0.000 0.211 176 L C 2.554 179.119 176.870 -0.509 0.000 1.071 176 L CA 2.027 56.464 54.840 -0.673 0.000 0.749 176 L CB -0.709 40.455 42.059 -1.490 0.000 0.890 176 L HN 0.288 nan 8.230 nan 0.000 0.431 177 Y N -0.639 119.489 120.300 -0.286 0.000 2.181 177 Y HA -0.280 4.268 4.550 -0.002 0.000 0.288 177 Y C 3.109 179.047 175.900 0.063 0.000 1.146 177 Y CA 1.795 59.927 58.100 0.052 0.000 1.164 177 Y CB -0.588 37.939 38.460 0.112 0.000 0.982 177 Y HN 0.144 nan 8.280 nan 0.000 0.515 178 S N 0.030 115.834 115.700 0.173 0.000 2.370 178 S HA -0.192 4.275 4.470 -0.004 0.000 0.226 178 S C 1.991 176.648 174.600 0.096 0.000 1.033 178 S CA 1.374 59.652 58.200 0.131 0.000 1.011 178 S CB -0.549 62.730 63.200 0.131 0.000 0.852 178 S HN 0.454 nan 8.310 nan 0.000 0.457 179 L N 0.753 122.005 121.223 0.048 0.000 2.275 179 L HA 0.009 4.346 4.340 -0.004 0.000 0.215 179 L C 2.764 179.677 176.870 0.071 0.000 1.119 179 L CA 0.935 55.797 54.840 0.036 0.000 0.790 179 L CB -0.503 41.546 42.059 -0.017 0.000 0.919 179 L HN 0.432 nan 8.230 nan 0.000 0.443 180 A N -0.715 122.172 122.820 0.111 0.000 1.970 180 A HA -0.098 4.220 4.320 -0.004 0.000 0.216 180 A C 2.255 179.910 177.584 0.119 0.000 1.170 180 A CA 0.888 53.017 52.037 0.153 0.000 0.645 180 A CB -0.111 19.044 19.000 0.258 0.000 0.816 180 A HN 0.104 nan 8.150 nan 0.000 0.447 181 K N 0.477 120.951 120.400 0.124 0.000 2.148 181 K HA -0.035 4.282 4.320 -0.004 0.000 0.204 181 K C 1.400 178.045 176.600 0.075 0.000 1.050 181 K CA 1.212 57.561 56.287 0.103 0.000 0.942 181 K CB -0.217 32.348 32.500 0.108 0.000 0.724 181 K HN 0.500 nan 8.250 nan 0.000 0.446 182 K N -0.532 119.911 120.400 0.071 0.000 2.487 182 K HA 0.021 4.339 4.320 -0.004 0.000 0.192 182 K C 0.955 177.584 176.600 0.048 0.000 1.027 182 K CA 0.550 56.870 56.287 0.055 0.000 1.054 182 K CB 0.259 32.791 32.500 0.053 0.000 0.824 182 K HN 0.322 nan 8.250 nan 0.000 0.510 183 G N 1.727 110.559 108.800 0.055 0.000 2.205 183 G HA2 -0.344 3.613 3.960 -0.004 0.000 0.261 183 G HA3 -0.344 3.613 3.960 -0.004 0.000 0.261 183 G C 0.816 175.743 174.900 0.045 0.000 0.980 183 G CA 0.634 45.762 45.100 0.046 0.000 0.632 183 G HN 0.317 nan 8.290 nan 0.000 0.533 184 K N -0.539 119.889 120.400 0.046 0.000 2.217 184 K HA 0.305 4.623 4.320 -0.004 0.000 0.202 184 K C 1.048 177.681 176.600 0.056 0.000 1.051 184 K CA 0.687 56.998 56.287 0.041 0.000 0.952 184 K CB 0.101 32.619 32.500 0.031 0.000 0.736 184 K HN 0.445 nan 8.250 nan 0.000 0.453 185 L N 0.246 121.518 121.223 0.081 0.000 2.333 185 L HA 0.365 4.703 4.340 -0.004 0.000 0.263 185 L C -0.819 176.131 176.870 0.133 0.000 1.014 185 L CA -1.236 53.680 54.840 0.127 0.000 0.820 185 L CB 1.874 44.042 42.059 0.182 0.000 1.352 185 L HN -0.155 nan 8.230 nan 0.000 0.421 186 Q N 2.254 122.121 119.800 0.111 0.000 2.333 186 Q HA 0.324 4.661 4.340 -0.004 0.000 0.267 186 Q C -1.073 174.845 176.000 -0.138 0.000 1.012 186 Q CA -0.527 55.279 55.803 0.005 0.000 0.824 186 Q CB 1.888 30.613 28.738 -0.022 0.000 1.290 186 Q HN 0.427 nan 8.270 nan 0.000 0.449 187 K N 3.257 123.430 120.400 -0.378 0.000 2.201 187 K HA 0.271 4.588 4.320 -0.004 0.000 0.278 187 K C -0.890 175.370 176.600 -0.567 0.000 1.027 187 K CA -0.227 55.482 56.287 -0.963 0.000 0.909 187 K CB 0.780 32.523 32.500 -1.262 0.000 1.062 187 K HN 0.673 nan 8.250 nan 0.000 0.465 188 E N 3.071 122.940 120.200 -0.552 0.000 2.055 188 E HA 0.209 4.557 4.350 -0.004 0.000 0.274 188 E C -0.560 175.860 176.600 -0.301 0.000 0.949 188 E CA -0.689 55.525 56.400 -0.310 0.000 0.775 188 E CB 1.516 31.088 29.700 -0.213 0.000 1.097 188 E HN 0.692 nan 8.360 nan 0.000 0.404 189 A N 3.120 125.808 122.820 -0.219 0.000 2.555 189 A HA 0.497 4.814 4.320 -0.004 0.000 0.233 189 A C 0.698 178.218 177.584 -0.108 0.000 1.060 189 A CA 0.919 52.865 52.037 -0.151 0.000 0.759 189 A CB 0.345 19.291 19.000 -0.090 0.000 0.995 189 A HN 0.772 nan 8.150 nan 0.000 0.506 190 G N -0.619 108.137 108.800 -0.074 0.000 2.317 190 G HA2 0.479 4.437 3.960 -0.004 0.000 0.293 190 G HA3 0.479 4.437 3.960 -0.004 0.000 0.293 190 G C -0.882 174.008 174.900 -0.017 0.000 1.287 190 G CA 0.054 45.127 45.100 -0.045 0.000 0.850 190 G HN 0.996 nan 8.290 nan 0.000 0.515 191 T N 2.830 117.380 114.554 -0.007 0.000 3.038 191 T HA 0.613 4.961 4.350 -0.004 0.000 0.344 191 T C -1.864 172.842 174.700 0.009 0.000 1.054 191 T CA -0.481 61.623 62.100 0.008 0.000 1.092 191 T CB 1.220 70.091 68.868 0.005 0.000 1.031 191 T HN 0.686 nan 8.240 nan 0.000 0.482 192 P HA 0.590 nan 4.420 nan 0.000 0.278 192 P C -3.035 174.282 177.300 0.027 0.000 1.266 192 P CA -1.800 61.328 63.100 0.047 0.000 0.807 192 P CB 0.263 32.009 31.700 0.077 0.000 1.094 193 P HA 0.192 nan 4.420 nan 0.000 0.272 193 P C -0.550 176.665 177.300 -0.143 0.000 1.230 193 P CA -0.095 62.930 63.100 -0.124 0.000 0.788 193 P CB 0.403 31.986 31.700 -0.195 0.000 0.949 194 L N 1.461 122.507 121.223 -0.296 0.000 2.334 194 L HA 0.464 4.802 4.340 -0.004 0.000 0.276 194 L C -0.679 175.973 176.870 -0.364 0.000 1.014 194 L CA -0.330 54.414 54.840 -0.160 0.000 0.815 194 L CB 1.226 43.240 42.059 -0.075 0.000 1.268 194 L HN 0.539 nan 8.230 nan 0.000 0.428 195 W N 2.909 124.200 121.300 -0.015 0.000 2.781 195 W HA 0.666 5.324 4.660 -0.004 0.000 0.345 195 W C -0.211 176.307 176.519 -0.001 0.000 1.085 195 W CA -0.468 56.859 57.345 -0.031 0.000 1.198 195 W CB 1.764 31.195 29.460 -0.049 0.000 1.423 195 W HN 0.397 nan 8.180 nan 0.000 0.532 196 K N 0.369 120.907 120.400 0.230 0.000 2.617 196 K HA 0.521 4.839 4.320 -0.004 0.000 0.293 196 K C -1.160 175.511 176.600 0.118 0.000 1.034 196 K CA -0.993 55.379 56.287 0.141 0.000 0.884 196 K CB 0.890 33.434 32.500 0.074 0.000 1.541 196 K HN 0.219 nan 8.250 nan 0.000 0.409 197 I N 2.000 122.618 120.570 0.080 0.000 2.618 197 I HA 0.098 4.266 4.170 -0.004 0.000 0.284 197 I C 1.165 177.310 176.117 0.047 0.000 1.146 197 I CA 0.182 61.518 61.300 0.061 0.000 1.425 197 I CB 0.309 38.333 38.000 0.040 0.000 1.383 197 I HN 0.883 nan 8.210 nan 0.000 0.562 198 A N 6.198 129.046 122.820 0.046 0.000 2.433 198 A HA 0.430 4.747 4.320 -0.004 0.000 0.250 198 A C 0.710 178.306 177.584 0.019 0.000 1.113 198 A CA 0.447 52.503 52.037 0.032 0.000 0.794 198 A CB 0.153 19.174 19.000 0.035 0.000 1.067 198 A HN 1.588 nan 8.150 nan 0.000 0.510 199 V N 0.000 119.921 119.914 0.012 0.000 2.409 199 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 199 V CA 0.000 62.304 62.300 0.007 0.000 1.235 199 V CB 0.000 31.828 31.823 0.009 0.000 1.184 199 V HN 0.000 nan 8.190 nan 0.000 0.556