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 3f22_1_A DATA FIRST_RESID 134 DATA SEQUENCE SIYQDQEQRI LKFLEELGEG KATTAHDLSG KLGTPKKEIN RVLYSLAKKG DATA SEQUENCE KLQKEAGTPP LWKIA 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 0.000 174.630 174.600 0.050 0.000 1.055 134 S CA 0.000 58.231 58.200 0.053 0.000 1.107 134 S CB 0.000 63.249 63.200 0.083 0.000 0.593 135 I N 3.863 124.467 120.570 0.058 0.000 2.202 135 I HA -0.058 4.110 4.170 -0.003 0.000 0.242 135 I C 2.121 178.265 176.117 0.045 0.000 1.091 135 I CA 1.717 63.042 61.300 0.042 0.000 1.368 135 I CB -1.591 36.437 38.000 0.046 0.000 1.058 135 I HN 0.934 nan 8.210 nan 0.000 0.410 136 Y N 2.075 122.368 120.300 -0.012 0.000 2.114 136 Y HA -0.338 4.211 4.550 -0.002 0.000 0.282 136 Y C 2.766 178.656 175.900 -0.015 0.000 1.165 136 Y CA 2.202 60.293 58.100 -0.015 0.000 1.148 136 Y CB -0.495 37.957 38.460 -0.013 0.000 0.972 136 Y HN 0.218 nan 8.280 nan 0.000 0.504 137 Q N 0.011 119.791 119.800 -0.033 0.000 2.170 137 Q HA -0.177 4.162 4.340 -0.003 0.000 0.203 137 Q C 1.893 177.819 176.000 -0.124 0.000 0.976 137 Q CA 1.655 57.398 55.803 -0.101 0.000 0.858 137 Q CB -0.140 28.610 28.738 0.020 0.000 0.907 137 Q HN 0.501 nan 8.270 nan 0.000 0.433 138 D N -0.023 120.330 120.400 -0.078 0.000 2.092 138 D HA -0.172 4.466 4.640 -0.003 0.000 0.193 138 D C 1.956 178.193 176.300 -0.104 0.000 0.994 138 D CA 1.060 55.020 54.000 -0.066 0.000 0.828 138 D CB -0.113 40.665 40.800 -0.037 0.000 0.963 138 D HN 0.226 nan 8.370 nan 0.000 0.450 139 Q N 0.586 120.299 119.800 -0.145 0.000 2.135 139 Q HA -0.153 4.185 4.340 -0.003 0.000 0.204 139 Q C 2.105 177.974 176.000 -0.219 0.000 0.981 139 Q CA 0.867 56.569 55.803 -0.168 0.000 0.856 139 Q CB -0.314 28.319 28.738 -0.176 0.000 0.902 139 Q HN 0.511 nan 8.270 nan 0.000 0.425 140 E N 0.814 120.821 120.200 -0.321 0.000 2.038 140 E HA -0.204 4.145 4.350 -0.003 0.000 0.195 140 E C 2.114 178.622 176.600 -0.154 0.000 1.000 140 E CA 1.142 57.366 56.400 -0.293 0.000 0.803 140 E CB 0.106 29.595 29.700 -0.351 0.000 0.750 140 E HN 0.398 nan 8.360 nan 0.000 0.448 141 Q N -0.120 119.610 119.800 -0.117 0.000 2.124 141 Q HA -0.168 4.170 4.340 -0.003 0.000 0.202 141 Q C 2.211 178.188 176.000 -0.039 0.000 0.977 141 Q CA 1.227 56.994 55.803 -0.061 0.000 0.850 141 Q CB -0.095 28.615 28.738 -0.045 0.000 0.901 141 Q HN 0.184 nan 8.270 nan 0.000 0.429 142 R N 0.151 120.622 120.500 -0.048 0.000 2.120 142 R HA -0.085 4.253 4.340 -0.003 0.000 0.234 142 R C 2.174 178.481 176.300 0.012 0.000 1.123 142 R CA 1.061 57.153 56.100 -0.012 0.000 0.975 142 R CB -0.241 30.042 30.300 -0.028 0.000 0.866 142 R HN 0.286 nan 8.270 nan 0.000 0.446 143 I N 0.747 121.290 120.570 -0.044 0.000 2.193 143 I HA -0.259 3.910 4.170 -0.003 0.000 0.240 143 I C 2.253 178.383 176.117 0.021 0.000 1.084 143 I CA 1.178 62.451 61.300 -0.046 0.000 1.365 143 I CB -0.231 37.691 38.000 -0.130 0.000 1.064 143 I HN 0.116 nan 8.210 nan 0.000 0.410 144 L N 0.747 121.967 121.223 -0.006 0.000 2.042 144 L HA -0.271 4.067 4.340 -0.003 0.000 0.210 144 L C 2.647 179.542 176.870 0.043 0.000 1.076 144 L CA 1.602 56.452 54.840 0.015 0.000 0.749 144 L CB -0.626 41.430 42.059 -0.006 0.000 0.893 144 L HN 0.280 nan 8.230 nan 0.000 0.432 145 K N -0.089 120.336 120.400 0.042 0.000 2.057 145 K HA -0.227 4.092 4.320 -0.003 0.000 0.206 145 K C 2.216 178.854 176.600 0.063 0.000 1.050 145 K CA 1.373 57.681 56.287 0.037 0.000 0.935 145 K CB -0.174 32.340 32.500 0.024 0.000 0.715 145 K HN 0.088 nan 8.250 nan 0.000 0.439 146 F N 1.644 121.575 119.950 -0.031 0.000 2.171 146 F HA -0.084 4.441 4.527 -0.002 0.000 0.300 146 F C 1.571 177.363 175.800 -0.014 0.000 1.090 146 F CA 1.204 59.190 58.000 -0.024 0.000 1.293 146 F CB -0.004 38.977 39.000 -0.032 0.000 1.013 146 F HN -0.027 nan 8.300 nan 0.000 0.486 147 L N -0.466 120.930 121.223 0.289 0.000 2.240 147 L HA -0.086 4.252 4.340 -0.003 0.000 0.211 147 L C 2.146 179.058 176.870 0.069 0.000 1.106 147 L CA 0.950 55.909 54.840 0.199 0.000 0.793 147 L CB -0.544 41.613 42.059 0.162 0.000 0.927 147 L HN 0.129 nan 8.230 nan 0.000 0.446 148 E N 0.067 120.287 120.200 0.034 0.000 2.158 148 E HA -0.166 4.182 4.350 -0.003 0.000 0.191 148 E C 1.886 178.465 176.600 -0.036 0.000 0.982 148 E CA 0.740 57.142 56.400 0.002 0.000 0.823 148 E CB 0.174 29.875 29.700 0.000 0.000 0.766 148 E HN 0.498 nan 8.360 nan 0.000 0.468 149 E N 0.445 120.595 120.200 -0.083 0.000 2.158 149 E HA -0.133 4.216 4.350 -0.003 0.000 0.191 149 E C 2.014 178.519 176.600 -0.158 0.000 0.982 149 E CA 0.235 56.552 56.400 -0.139 0.000 0.823 149 E CB 0.058 29.627 29.700 -0.218 0.000 0.766 149 E HN 0.084 nan 8.360 nan 0.000 0.468 150 L N 0.363 121.486 121.223 -0.167 0.000 2.042 150 L HA -0.032 4.307 4.340 -0.003 0.000 0.210 150 L C 0.733 177.578 176.870 -0.042 0.000 1.076 150 L CA 2.136 56.909 54.840 -0.111 0.000 0.749 150 L CB -0.270 41.800 42.059 0.018 0.000 0.893 150 L HN 0.155 nan 8.230 nan 0.000 0.432 151 G N -1.047 107.740 108.800 -0.020 0.000 3.400 151 G HA2 -0.101 3.857 3.960 -0.003 0.000 0.679 151 G HA3 -0.101 3.857 3.960 -0.003 0.000 0.679 151 G C 0.294 175.202 174.900 0.012 0.000 1.239 151 G CA -0.098 44.997 45.100 -0.008 0.000 1.049 151 G HN 0.227 nan 8.290 nan 0.000 0.539 152 E N 0.956 121.163 120.200 0.011 0.000 2.136 152 E HA -0.271 4.077 4.350 -0.003 0.000 0.208 152 E C 2.471 179.084 176.600 0.022 0.000 1.035 152 E CA 1.951 58.362 56.400 0.019 0.000 0.838 152 E CB 0.006 29.714 29.700 0.012 0.000 0.748 152 E HN 0.833 nan 8.360 nan 0.000 0.459 153 G N 0.867 109.676 108.800 0.015 0.000 2.650 153 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.214 153 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.214 153 G C 0.686 175.597 174.900 0.019 0.000 1.136 153 G CA 0.006 45.114 45.100 0.013 0.000 0.789 153 G HN -0.058 nan 8.290 nan 0.000 0.536 154 K N 0.523 120.939 120.400 0.027 0.000 2.098 154 K HA 0.712 5.030 4.320 -0.003 0.000 0.257 154 K C -0.083 176.553 176.600 0.060 0.000 0.999 154 K CA -0.277 56.033 56.287 0.038 0.000 0.924 154 K CB 1.713 34.236 32.500 0.038 0.000 1.028 154 K HN 0.112 nan 8.250 nan 0.000 0.466 155 A N 0.285 123.145 122.820 0.066 0.000 2.532 155 A HA 0.767 5.085 4.320 -0.003 0.000 0.290 155 A C -0.623 177.029 177.584 0.112 0.000 1.143 155 A CA -0.479 51.612 52.037 0.089 0.000 0.728 155 A CB 2.073 21.099 19.000 0.044 0.000 1.317 155 A HN 0.586 nan 8.150 nan 0.000 0.414 156 T N -0.809 113.833 114.554 0.146 0.000 2.769 156 T HA 0.642 4.991 4.350 -0.003 0.000 0.306 156 T C -0.380 174.437 174.700 0.196 0.000 1.400 156 T CA 0.318 62.504 62.100 0.144 0.000 1.007 156 T CB 1.254 70.209 68.868 0.145 0.000 1.392 156 T HN 1.587 nan 8.240 nan 0.000 0.500 157 T N 0.553 115.207 114.554 0.167 0.000 2.899 157 T HA 0.630 4.978 4.350 -0.003 0.000 0.284 157 T C 1.654 176.459 174.700 0.175 0.000 1.004 157 T CA -0.054 62.182 62.100 0.228 0.000 1.043 157 T CB 1.028 70.007 68.868 0.185 0.000 1.013 157 T HN 0.806 nan 8.240 nan 0.000 0.518 158 A N 0.384 123.328 122.820 0.207 0.000 2.070 158 A HA -0.086 4.232 4.320 -0.003 0.000 0.220 158 A C 2.085 179.684 177.584 0.024 0.000 1.159 158 A CA 1.933 53.980 52.037 0.016 0.000 0.656 158 A CB -1.324 17.692 19.000 0.026 0.000 0.800 158 A HN 1.095 nan 8.150 nan 0.000 0.453 159 H N -0.007 119.066 119.070 0.005 0.000 2.326 159 H HA -0.109 4.445 4.556 -0.003 0.000 0.301 159 H C 1.819 177.121 175.328 -0.044 0.000 1.081 159 H CA 1.975 58.017 56.048 -0.010 0.000 1.334 159 H CB -0.245 29.527 29.762 0.017 0.000 1.385 159 H HN 0.470 nan 8.280 nan 0.000 0.504 160 D N -0.539 119.785 120.400 -0.128 0.000 2.097 160 D HA -0.136 4.502 4.640 -0.003 0.000 0.195 160 D C 2.189 178.307 176.300 -0.303 0.000 0.989 160 D CA 0.817 54.695 54.000 -0.204 0.000 0.827 160 D CB -0.301 40.465 40.800 -0.057 0.000 0.966 160 D HN 0.292 nan 8.370 nan 0.000 0.456 161 L N 0.425 121.454 121.223 -0.324 0.000 2.013 161 L HA -0.155 4.184 4.340 -0.003 0.000 0.212 161 L C 2.546 179.208 176.870 -0.346 0.000 1.073 161 L CA 1.772 56.327 54.840 -0.474 0.000 0.753 161 L CB -1.348 40.486 42.059 -0.375 0.000 0.890 161 L HN 0.112 nan 8.230 nan 0.000 0.432 162 S N -0.931 114.622 115.700 -0.246 0.000 2.356 162 S HA -0.138 4.330 4.470 -0.003 0.000 0.223 162 S C 2.095 176.580 174.600 -0.191 0.000 1.032 162 S CA 1.353 59.442 58.200 -0.184 0.000 1.005 162 S CB -0.653 62.475 63.200 -0.120 0.000 0.867 162 S HN 0.539 nan 8.310 nan 0.000 0.449 163 G N 1.706 110.352 108.800 -0.256 0.000 2.402 163 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.216 163 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.216 163 G C 1.654 176.471 174.900 -0.140 0.000 1.162 163 G CA 0.591 45.567 45.100 -0.207 0.000 0.777 163 G HN 0.404 nan 8.290 nan 0.000 0.539 164 K N 0.301 120.601 120.400 -0.166 0.000 2.025 164 K HA 0.119 4.437 4.320 -0.003 0.000 0.207 164 K C 2.432 178.995 176.600 -0.062 0.000 1.049 164 K CA 0.606 56.842 56.287 -0.084 0.000 0.933 164 K CB -0.591 31.849 32.500 -0.100 0.000 0.714 164 K HN 0.339 nan 8.250 nan 0.000 0.438 165 L N 0.035 121.180 121.223 -0.130 0.000 2.492 165 L HA 0.078 4.416 4.340 -0.003 0.000 0.223 165 L C 0.803 177.636 176.870 -0.061 0.000 1.132 165 L CA 0.427 55.221 54.840 -0.077 0.000 0.850 165 L CB -0.527 41.466 42.059 -0.110 0.000 0.966 165 L HN 0.353 nan 8.230 nan 0.000 0.454 166 G N 1.351 110.108 108.800 -0.072 0.000 2.324 166 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.292 166 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.292 166 G C -0.033 174.837 174.900 -0.050 0.000 1.079 166 G CA 0.329 45.398 45.100 -0.053 0.000 1.026 166 G HN 0.277 nan 8.290 nan 0.000 0.506 167 T N 0.702 115.217 114.554 -0.064 0.000 2.916 167 T HA 0.575 4.923 4.350 -0.003 0.000 0.298 167 T C -2.634 172.036 174.700 -0.050 0.000 1.031 167 T CA -1.024 61.044 62.100 -0.054 0.000 0.993 167 T CB 2.824 71.652 68.868 -0.067 0.000 1.045 167 T HN 0.048 nan 8.240 nan 0.000 0.454 168 P HA 0.077 nan 4.420 nan 0.000 0.264 168 P C 0.795 178.085 177.300 -0.016 0.000 1.183 168 P CA -0.096 62.995 63.100 -0.015 0.000 0.763 168 P CB 0.652 32.350 31.700 -0.003 0.000 0.807 169 K N 4.105 124.506 120.400 0.002 0.000 2.160 169 K HA -0.269 4.049 4.320 -0.003 0.000 0.206 169 K C 1.787 178.394 176.600 0.012 0.000 1.047 169 K CA 1.877 58.172 56.287 0.013 0.000 0.930 169 K CB -0.083 32.461 32.500 0.073 0.000 0.720 169 K HN 0.300 nan 8.250 nan 0.000 0.450 170 K N 0.979 121.389 120.400 0.018 0.000 2.009 170 K HA -0.203 4.116 4.320 -0.003 0.000 0.210 170 K C 1.663 178.271 176.600 0.013 0.000 1.049 170 K CA 2.092 58.392 56.287 0.021 0.000 0.929 170 K CB -0.060 32.450 32.500 0.016 0.000 0.714 170 K HN 0.236 nan 8.250 nan 0.000 0.440 171 E N 0.553 120.756 120.200 0.004 0.000 2.085 171 E HA -0.191 4.157 4.350 -0.003 0.000 0.194 171 E C 2.122 178.708 176.600 -0.023 0.000 0.994 171 E CA 1.185 57.589 56.400 0.007 0.000 0.801 171 E CB -0.139 29.564 29.700 0.005 0.000 0.743 171 E HN 0.340 nan 8.360 nan 0.000 0.453 172 I N 2.054 122.587 120.570 -0.062 0.000 2.163 172 I HA -0.262 3.906 4.170 -0.003 0.000 0.243 172 I C 1.974 177.993 176.117 -0.163 0.000 1.085 172 I CA 1.258 62.478 61.300 -0.132 0.000 1.347 172 I CB -1.142 36.767 38.000 -0.152 0.000 1.044 172 I HN 0.136 nan 8.210 nan 0.000 0.408 173 N N 0.932 119.587 118.700 -0.075 0.000 2.166 173 N HA -0.156 4.583 4.740 -0.003 0.000 0.186 173 N C 1.959 177.530 175.510 0.102 0.000 1.019 173 N CA 1.041 54.097 53.050 0.010 0.000 0.856 173 N CB -0.217 38.369 38.487 0.165 0.000 0.993 173 N HN 0.409 nan 8.380 nan 0.000 0.426 174 R N 0.309 120.848 120.500 0.064 0.000 2.070 174 R HA -0.039 4.299 4.340 -0.003 0.000 0.233 174 R C 2.192 178.548 176.300 0.094 0.000 1.137 174 R CA 1.116 57.272 56.100 0.093 0.000 0.945 174 R CB -0.480 29.870 30.300 0.083 0.000 0.845 174 R HN 0.032 nan 8.270 nan 0.000 0.430 175 V N 1.555 121.488 119.914 0.032 0.000 2.343 175 V HA -0.217 3.901 4.120 -0.003 0.000 0.247 175 V C 2.352 178.364 176.094 -0.136 0.000 1.051 175 V CA 1.564 63.850 62.300 -0.022 0.000 1.036 175 V CB -0.476 31.249 31.823 -0.163 0.000 0.654 175 V HN 0.291 nan 8.190 nan 0.000 0.451 176 L N -1.455 119.580 121.223 -0.313 0.000 2.017 176 L HA -0.212 4.126 4.340 -0.003 0.000 0.208 176 L C 2.538 179.068 176.870 -0.567 0.000 1.073 176 L CA 2.008 56.435 54.840 -0.689 0.000 0.745 176 L CB -0.609 40.607 42.059 -1.404 0.000 0.894 176 L HN 0.301 nan 8.230 nan 0.000 0.432 177 Y N -0.899 119.246 120.300 -0.258 0.000 2.293 177 Y HA -0.224 4.325 4.550 -0.002 0.000 0.291 177 Y C 3.005 178.936 175.900 0.052 0.000 1.137 177 Y CA 1.499 59.617 58.100 0.029 0.000 1.202 177 Y CB -0.299 38.212 38.460 0.085 0.000 0.990 177 Y HN 0.167 nan 8.280 nan 0.000 0.537 178 S N 0.258 116.050 115.700 0.154 0.000 2.344 178 S HA -0.188 4.280 4.470 -0.003 0.000 0.217 178 S C 2.030 176.687 174.600 0.096 0.000 1.033 178 S CA 1.370 59.650 58.200 0.132 0.000 1.017 178 S CB -0.654 62.643 63.200 0.162 0.000 0.941 178 S HN 0.447 nan 8.310 nan 0.000 0.430 179 L N 1.170 122.419 121.223 0.044 0.000 2.189 179 L HA -0.127 4.211 4.340 -0.003 0.000 0.214 179 L C 2.865 179.774 176.870 0.064 0.000 1.097 179 L CA 1.137 55.995 54.840 0.030 0.000 0.764 179 L CB -0.648 41.394 42.059 -0.028 0.000 0.900 179 L HN 0.492 nan 8.230 nan 0.000 0.436 180 A N 0.067 122.945 122.820 0.097 0.000 1.872 180 A HA -0.208 4.110 4.320 -0.003 0.000 0.214 180 A C 2.312 179.975 177.584 0.131 0.000 1.187 180 A CA 1.599 53.734 52.037 0.163 0.000 0.614 180 A CB -0.324 18.852 19.000 0.292 0.000 0.826 180 A HN 0.229 nan 8.150 nan 0.000 0.442 181 K N 0.615 121.098 120.400 0.138 0.000 2.074 181 K HA -0.128 4.190 4.320 -0.003 0.000 0.209 181 K C 1.262 177.912 176.600 0.083 0.000 1.048 181 K CA 1.816 58.172 56.287 0.116 0.000 0.926 181 K CB -0.206 32.364 32.500 0.117 0.000 0.713 181 K HN 0.434 nan 8.250 nan 0.000 0.444 182 K N -0.608 119.838 120.400 0.077 0.000 2.589 182 K HA 0.131 4.450 4.320 -0.003 0.000 0.204 182 K C 0.764 177.396 176.600 0.054 0.000 1.029 182 K CA 0.455 56.778 56.287 0.060 0.000 1.177 182 K CB 0.119 32.654 32.500 0.058 0.000 0.902 182 K HN 0.457 nan 8.250 nan 0.000 0.501 183 G N 2.202 111.038 108.800 0.061 0.000 2.216 183 G HA2 -0.383 3.576 3.960 -0.003 0.000 0.269 183 G HA3 -0.383 3.576 3.960 -0.003 0.000 0.269 183 G C 0.952 175.882 174.900 0.050 0.000 0.981 183 G CA 0.965 46.097 45.100 0.053 0.000 0.658 183 G HN 0.390 nan 8.290 nan 0.000 0.539 184 K N -0.820 119.610 120.400 0.050 0.000 2.283 184 K HA 0.177 4.495 4.320 -0.003 0.000 0.202 184 K C 1.086 177.718 176.600 0.054 0.000 1.048 184 K CA 0.677 56.990 56.287 0.043 0.000 0.948 184 K CB 0.104 32.623 32.500 0.033 0.000 0.742 184 K HN 0.444 nan 8.250 nan 0.000 0.458 185 L N 0.218 121.488 121.223 0.079 0.000 2.354 185 L HA 0.306 4.645 4.340 -0.003 0.000 0.264 185 L C -0.611 176.337 176.870 0.130 0.000 1.008 185 L CA -0.836 54.074 54.840 0.117 0.000 0.819 185 L CB 2.269 44.423 42.059 0.158 0.000 1.339 185 L HN -0.066 nan 8.230 nan 0.000 0.420 186 Q N 2.933 122.798 119.800 0.109 0.000 2.322 186 Q HA 0.312 4.650 4.340 -0.003 0.000 0.265 186 Q C -1.142 174.820 176.000 -0.063 0.000 0.985 186 Q CA -0.684 55.137 55.803 0.030 0.000 0.849 186 Q CB 2.071 30.808 28.738 -0.002 0.000 1.274 186 Q HN 0.409 nan 8.270 nan 0.000 0.449 187 K N 3.692 123.950 120.400 -0.236 0.000 2.183 187 K HA 0.216 4.534 4.320 -0.003 0.000 0.274 187 K C -0.991 175.324 176.600 -0.476 0.000 1.009 187 K CA -0.206 55.651 56.287 -0.716 0.000 0.888 187 K CB 0.940 32.810 32.500 -1.050 0.000 1.078 187 K HN 0.612 nan 8.250 nan 0.000 0.459 188 E N 2.772 122.666 120.200 -0.510 0.000 2.063 188 E HA 0.218 4.566 4.350 -0.003 0.000 0.265 188 E C -0.658 175.759 176.600 -0.305 0.000 0.919 188 E CA -0.639 55.581 56.400 -0.300 0.000 0.756 188 E CB 1.479 31.052 29.700 -0.211 0.000 1.120 188 E HN 0.693 nan 8.360 nan 0.000 0.414 189 A N 3.085 125.769 122.820 -0.227 0.000 2.587 189 A HA 0.456 4.775 4.320 -0.003 0.000 0.233 189 A C 0.722 178.235 177.584 -0.118 0.000 1.049 189 A CA 0.995 52.936 52.037 -0.161 0.000 0.754 189 A CB 0.260 19.203 19.000 -0.095 0.000 0.977 189 A HN 0.752 nan 8.150 nan 0.000 0.509 190 G N -0.412 108.337 108.800 -0.086 0.000 2.323 190 G HA2 0.508 4.467 3.960 -0.003 0.000 0.291 190 G HA3 0.508 4.467 3.960 -0.003 0.000 0.291 190 G C -0.906 173.980 174.900 -0.024 0.000 1.278 190 G CA 0.088 45.157 45.100 -0.053 0.000 0.860 190 G HN 1.062 nan 8.290 nan 0.000 0.504 191 T N 2.866 117.413 114.554 -0.012 0.000 3.077 191 T HA 0.608 4.957 4.350 -0.003 0.000 0.359 191 T C -1.972 172.732 174.700 0.006 0.000 1.108 191 T CA -0.516 61.587 62.100 0.005 0.000 1.170 191 T CB 1.325 70.195 68.868 0.003 0.000 1.045 191 T HN 0.689 nan 8.240 nan 0.000 0.505 192 P HA 0.604 nan 4.420 nan 0.000 0.281 192 P C -3.065 174.242 177.300 0.012 0.000 1.281 192 P CA -1.978 61.148 63.100 0.044 0.000 0.811 192 P CB 0.295 32.044 31.700 0.082 0.000 1.154 193 P HA 0.118 nan 4.420 nan 0.000 0.269 193 P C -0.490 176.658 177.300 -0.253 0.000 1.215 193 P CA 0.076 63.058 63.100 -0.197 0.000 0.780 193 P CB 0.315 31.850 31.700 -0.276 0.000 0.898 194 L N 2.269 123.244 121.223 -0.414 0.000 2.334 194 L HA 0.450 4.788 4.340 -0.003 0.000 0.276 194 L C -0.772 175.797 176.870 -0.501 0.000 1.014 194 L CA -0.328 54.355 54.840 -0.261 0.000 0.815 194 L CB 1.077 43.056 42.059 -0.133 0.000 1.268 194 L HN 0.547 nan 8.230 nan 0.000 0.428 195 W N 3.579 124.856 121.300 -0.037 0.000 2.785 195 W HA 0.638 5.296 4.660 -0.003 0.000 0.333 195 W C -0.296 176.213 176.519 -0.017 0.000 1.062 195 W CA -0.605 56.711 57.345 -0.049 0.000 1.233 195 W CB 1.551 30.964 29.460 -0.078 0.000 1.413 195 W HN 0.344 nan 8.180 nan 0.000 0.489 196 K N 1.513 122.035 120.400 0.203 0.000 2.556 196 K HA 0.557 4.875 4.320 -0.003 0.000 0.274 196 K C -1.008 175.657 176.600 0.109 0.000 0.966 196 K CA -1.000 55.366 56.287 0.131 0.000 0.865 196 K CB 1.627 34.170 32.500 0.071 0.000 1.444 196 K HN 0.257 nan 8.250 nan 0.000 0.433 197 I N 2.177 122.797 120.570 0.084 0.000 2.598 197 I HA 0.057 4.225 4.170 -0.003 0.000 0.284 197 I C 0.899 177.045 176.117 0.048 0.000 1.140 197 I CA 0.391 61.729 61.300 0.063 0.000 1.420 197 I CB 0.530 38.558 38.000 0.047 0.000 1.387 197 I HN 0.889 nan 8.210 nan 0.000 0.553 198 A N 0.000 122.847 122.820 0.045 0.000 0.000 198 A HA 0.000 4.318 4.320 -0.003 0.000 0.000 198 A CA 0.000 52.056 52.037 0.031 0.000 0.000 198 A CB 0.000 19.020 19.000 0.033 0.000 0.000 198 A HN 0.000 nan 8.150 nan 0.000 0.000