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 2rnj_1_A DATA FIRST_RESID 143 DATA SEQUENCE ELYEMLTERE MEILLLIAKG YSNQEIASAS HITIKTVKTH VSNILSKLEV DATA SEQUENCE QDRTQAVIYA FQHNLIQ 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 143 E HA 0.000 4.396 4.350 0.076 0.000 0.291 143 E C 0.000 176.656 176.600 0.093 0.000 1.382 143 E CA 0.000 56.458 56.400 0.097 0.000 0.976 143 E CB 0.000 29.784 29.700 0.139 0.000 0.812 144 L N 0.786 122.109 121.223 0.167 0.000 2.093 144 L HA -0.159 4.189 4.340 0.014 0.000 0.208 144 L C 2.113 179.028 176.870 0.074 0.000 1.085 144 L CA 1.066 55.938 54.840 0.053 0.000 0.755 144 L CB -0.424 41.566 42.059 -0.115 0.000 0.904 144 L HN 0.039 nan 8.230 nan 0.000 0.435 145 Y N 1.709 122.025 120.300 0.027 0.000 2.181 145 Y HA -0.283 4.274 4.550 0.010 0.000 0.288 145 Y C 1.408 177.296 175.900 -0.020 0.000 1.146 145 Y CA 0.939 59.036 58.100 -0.005 0.000 1.164 145 Y CB 0.102 38.539 38.460 -0.038 0.000 0.982 145 Y HN -0.301 nan 8.280 nan 0.000 0.515 146 E N -0.339 119.773 120.200 -0.148 0.000 2.204 146 E HA -0.206 3.926 4.350 -0.364 0.000 0.195 146 E C 1.374 177.870 176.600 -0.174 0.000 0.990 146 E CA 0.545 56.826 56.400 -0.199 0.000 0.821 146 E CB -0.386 29.295 29.700 -0.032 0.000 0.750 146 E HN 0.393 nan 8.360 nan 0.000 0.477 147 M N -1.746 117.787 119.600 -0.112 0.000 2.453 147 M HA 0.115 4.542 4.480 -0.087 0.000 0.239 147 M C -0.092 176.152 176.300 -0.094 0.000 1.151 147 M CA 0.476 55.726 55.300 -0.084 0.000 0.989 147 M CB -0.154 32.419 32.600 -0.043 0.000 1.548 147 M HN -0.300 nan 8.290 nan 0.000 0.479 148 L N 1.735 122.872 121.223 -0.144 0.000 2.281 148 L HA 0.239 4.536 4.340 -0.071 0.000 0.285 148 L C -0.522 176.266 176.870 -0.137 0.000 1.074 148 L CA -0.414 54.356 54.840 -0.118 0.000 0.817 148 L CB 0.375 42.379 42.059 -0.092 0.000 1.168 148 L HN -0.450 nan 8.230 nan 0.000 0.434 149 T N 4.163 118.667 114.554 -0.085 0.000 3.198 149 T HA 0.262 4.558 4.350 -0.090 0.000 0.352 149 T C -0.894 173.776 174.700 -0.049 0.000 1.197 149 T CA 0.061 62.116 62.100 -0.074 0.000 1.427 149 T CB -0.775 68.053 68.868 -0.067 0.000 0.983 149 T HN 0.016 nan 8.240 nan 0.000 0.560 150 E N 1.662 121.835 120.200 -0.046 0.000 2.230 150 E HA 0.260 4.587 4.350 -0.038 0.000 0.261 150 E C 0.373 176.950 176.600 -0.039 0.000 1.392 150 E CA -0.565 55.812 56.400 -0.040 0.000 0.914 150 E CB 0.280 29.958 29.700 -0.036 0.000 1.495 150 E HN 0.137 nan 8.360 nan 0.000 0.426 151 R N 0.870 121.337 120.500 -0.055 0.000 2.170 151 R HA -0.176 4.138 4.340 -0.042 0.000 0.242 151 R C 1.169 177.442 176.300 -0.046 0.000 1.145 151 R CA 1.632 57.694 56.100 -0.064 0.000 0.984 151 R CB 0.027 30.249 30.300 -0.130 0.000 0.869 151 R HN 0.189 nan 8.270 nan 0.000 0.455 152 E N -0.590 119.588 120.200 -0.038 0.000 2.118 152 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 152 E C 1.664 178.279 176.600 0.024 0.000 0.992 152 E CA 0.725 57.123 56.400 -0.004 0.000 0.804 152 E CB -0.035 29.667 29.700 0.003 0.000 0.741 152 E HN 0.175 nan 8.360 nan 0.000 0.458 153 M N 0.463 120.076 119.600 0.022 0.000 2.132 153 M HA -0.191 4.362 4.480 0.121 0.000 0.263 153 M C 1.296 177.676 176.300 0.133 0.000 1.065 153 M CA 0.873 56.217 55.300 0.074 0.000 1.122 153 M CB 0.110 32.699 32.600 -0.019 0.000 1.365 153 M HN -0.013 nan 8.290 nan 0.000 0.411 154 E N 0.038 120.277 120.200 0.065 0.000 2.072 154 E HA -0.166 4.234 4.350 0.083 0.000 0.191 154 E C 2.072 178.697 176.600 0.042 0.000 0.985 154 E CA 0.752 57.186 56.400 0.057 0.000 0.801 154 E CB -0.123 29.589 29.700 0.021 0.000 0.750 154 E HN 0.229 nan 8.360 nan 0.000 0.452 155 I N 0.234 120.813 120.570 0.017 0.000 2.315 155 I HA -0.187 3.968 4.170 -0.027 0.000 0.248 155 I C 2.266 178.376 176.117 -0.012 0.000 1.117 155 I CA -0.041 61.250 61.300 -0.015 0.000 1.404 155 I CB 0.023 38.005 38.000 -0.030 0.000 1.071 155 I HN -0.111 nan 8.210 nan 0.000 0.419 156 L N 1.585 122.832 121.223 0.040 0.000 2.046 156 L HA -0.118 4.233 4.340 0.019 0.000 0.208 156 L C 2.172 179.070 176.870 0.048 0.000 1.077 156 L CA 1.570 56.444 54.840 0.057 0.000 0.747 156 L CB -0.849 41.290 42.059 0.133 0.000 0.896 156 L HN -0.236 nan 8.230 nan 0.000 0.432 157 L N 0.150 121.416 121.223 0.070 0.000 2.046 157 L HA -0.160 4.169 4.340 -0.018 0.000 0.208 157 L C 2.691 179.583 176.870 0.036 0.000 1.077 157 L CA 1.278 56.140 54.840 0.037 0.000 0.747 157 L CB -0.563 41.543 42.059 0.079 0.000 0.896 157 L HN -0.052 nan 8.230 nan 0.000 0.432 158 L N -0.801 120.440 121.223 0.029 0.000 2.093 158 L HA -0.227 4.145 4.340 0.054 0.000 0.208 158 L C 2.483 179.371 176.870 0.031 0.000 1.085 158 L CA 0.818 55.675 54.840 0.029 0.000 0.755 158 L CB -0.648 41.414 42.059 0.005 0.000 0.904 158 L HN -0.040 nan 8.230 nan 0.000 0.435 159 I N -0.002 120.546 120.570 -0.036 0.000 2.394 159 I HA -0.250 3.851 4.170 -0.115 0.000 0.251 159 I C 2.620 178.822 176.117 0.142 0.000 1.136 159 I CA 1.013 62.288 61.300 -0.041 0.000 1.425 159 I CB 0.039 37.957 38.000 -0.136 0.000 1.079 159 I HN 0.199 nan 8.210 nan 0.000 0.425 160 A N 1.332 124.220 122.820 0.113 0.000 1.972 160 A HA -0.130 4.298 4.320 0.181 0.000 0.219 160 A C 1.858 179.570 177.584 0.213 0.000 1.169 160 A CA 0.592 52.726 52.037 0.161 0.000 0.635 160 A CB -0.408 18.655 19.000 0.105 0.000 0.810 160 A HN -0.115 nan 8.150 nan 0.000 0.446 161 K N 0.136 120.638 120.400 0.170 0.000 2.209 161 K HA -0.145 4.283 4.320 0.181 0.000 0.204 161 K C 0.910 177.612 176.600 0.169 0.000 1.048 161 K CA -0.503 55.885 56.287 0.167 0.000 0.940 161 K CB -0.010 32.565 32.500 0.125 0.000 0.729 161 K HN 0.078 nan 8.250 nan 0.000 0.451 162 G N 0.960 109.876 108.800 0.193 0.000 2.742 162 G HA2 -0.255 3.658 3.960 -0.079 0.000 0.257 162 G HA3 -0.255 3.658 3.960 -0.079 0.000 0.257 162 G C -1.040 173.935 174.900 0.126 0.000 1.143 162 G CA -0.331 44.853 45.100 0.139 0.000 1.064 162 G HN -0.063 nan 8.290 nan 0.000 0.529 163 Y N 0.898 121.219 120.300 0.034 0.000 2.497 163 Y HA 0.054 4.623 4.550 0.033 0.000 0.334 163 Y C -0.084 175.830 175.900 0.022 0.000 1.199 163 Y CA -2.892 55.227 58.100 0.031 0.000 1.425 163 Y CB 0.590 39.071 38.460 0.034 0.000 1.291 163 Y HN -0.487 nan 8.280 nan 0.000 0.562 164 S N 4.837 120.496 115.700 -0.069 0.000 2.585 164 S HA 0.001 4.335 4.470 -0.226 0.000 0.273 164 S C 1.004 175.527 174.600 -0.128 0.000 1.339 164 S CA -0.402 57.714 58.200 -0.140 0.000 1.028 164 S CB 0.713 63.898 63.200 -0.025 0.000 0.906 164 S HN 0.216 nan 8.310 nan 0.000 0.528 165 N N 1.859 120.464 118.700 -0.159 0.000 2.137 165 N HA -0.240 4.406 4.740 -0.156 0.000 0.190 165 N C 0.990 176.621 175.510 0.201 0.000 1.017 165 N CA 1.201 54.235 53.050 -0.027 0.000 0.859 165 N CB -0.188 38.287 38.487 -0.021 0.000 1.002 165 N HN 0.355 nan 8.380 nan 0.000 0.428 166 Q N -0.665 119.215 119.800 0.133 0.000 2.194 166 Q HA 0.179 4.611 4.340 0.154 0.000 0.214 166 Q C 0.678 176.755 176.000 0.129 0.000 0.838 166 Q CA -0.129 55.751 55.803 0.129 0.000 0.972 166 Q CB 0.153 28.935 28.738 0.073 0.000 1.131 166 Q HN 0.158 nan 8.270 nan 0.000 0.498 167 E N 0.929 121.228 120.200 0.164 0.000 2.208 167 E HA -0.092 4.314 4.350 0.093 0.000 0.193 167 E C 1.484 178.154 176.600 0.118 0.000 0.988 167 E CA 0.385 56.862 56.400 0.128 0.000 0.828 167 E CB 0.038 29.810 29.700 0.119 0.000 0.763 167 E HN 0.445 nan 8.360 nan 0.000 0.478 168 I N 1.563 122.214 120.570 0.134 0.000 2.208 168 I HA -0.396 3.801 4.170 0.045 0.000 0.245 168 I C 2.363 178.503 176.117 0.039 0.000 1.097 168 I CA 0.585 61.913 61.300 0.046 0.000 1.363 168 I CB -0.275 37.684 38.000 -0.070 0.000 1.051 168 I HN 0.106 nan 8.210 nan 0.000 0.413 169 A N 1.658 124.508 122.820 0.050 0.000 1.845 169 A HA -0.229 4.106 4.320 0.024 0.000 0.215 169 A C 2.210 179.816 177.584 0.037 0.000 1.195 169 A CA 1.321 53.379 52.037 0.035 0.000 0.616 169 A CB -0.617 18.405 19.000 0.038 0.000 0.832 169 A HN 0.292 nan 8.150 nan 0.000 0.443 170 S N 0.804 116.535 115.700 0.050 0.000 2.382 170 S HA -0.242 4.260 4.470 0.053 0.000 0.228 170 S C 2.147 176.798 174.600 0.084 0.000 1.027 170 S CA 0.234 58.471 58.200 0.062 0.000 0.991 170 S CB 0.106 63.341 63.200 0.060 0.000 0.823 170 S HN 0.072 nan 8.310 nan 0.000 0.469 171 A N 1.344 124.207 122.820 0.073 0.000 1.898 171 A HA 0.026 4.387 4.320 0.068 0.000 0.216 171 A C 2.177 179.805 177.584 0.073 0.000 1.181 171 A CA 1.296 53.375 52.037 0.069 0.000 0.620 171 A CB -0.382 18.654 19.000 0.060 0.000 0.819 171 A HN 0.187 nan 8.150 nan 0.000 0.442 172 S N -1.360 114.380 115.700 0.067 0.000 2.527 172 S HA -0.154 4.351 4.470 0.058 0.000 0.222 172 S C 0.143 174.819 174.600 0.127 0.000 0.985 172 S CA 0.071 58.310 58.200 0.065 0.000 0.921 172 S CB -0.088 63.128 63.200 0.026 0.000 0.772 172 S HN 0.087 nan 8.310 nan 0.000 0.529 173 H N -0.446 118.628 119.070 0.006 0.000 2.933 173 H HA -0.160 4.403 4.556 0.012 0.000 0.301 173 H C -1.039 174.291 175.328 0.004 0.000 1.280 173 H CA 0.236 56.288 56.048 0.007 0.000 1.155 173 H CB -1.541 28.223 29.762 0.004 0.000 1.379 173 H HN 0.184 nan 8.280 nan 0.000 0.419 174 I N -1.575 118.952 120.570 -0.071 0.000 2.846 174 I HA 0.271 4.362 4.170 -0.132 0.000 0.307 174 I C -0.201 175.876 176.117 -0.068 0.000 1.053 174 I CA -0.809 60.442 61.300 -0.081 0.000 1.050 174 I CB 1.315 39.297 38.000 -0.031 0.000 1.239 174 I HN -0.334 nan 8.210 nan 0.000 0.439 175 T N 3.109 117.633 114.554 -0.050 0.000 2.919 175 T HA 0.191 4.513 4.350 -0.047 0.000 0.302 175 T C 1.773 176.477 174.700 0.006 0.000 1.031 175 T CA -0.516 61.567 62.100 -0.029 0.000 1.127 175 T CB 0.448 69.303 68.868 -0.021 0.000 0.952 175 T HN -0.111 nan 8.240 nan 0.000 0.540 176 I N 4.165 124.740 120.570 0.009 0.000 2.127 176 I HA -0.236 3.954 4.170 0.034 0.000 0.241 176 I C 1.578 177.714 176.117 0.031 0.000 1.075 176 I CA 1.385 62.701 61.300 0.026 0.000 1.334 176 I CB -0.185 37.831 38.000 0.027 0.000 1.040 176 I HN 0.012 nan 8.210 nan 0.000 0.405 177 K N 1.763 122.175 120.400 0.021 0.000 2.097 177 K HA -0.100 4.232 4.320 0.019 0.000 0.206 177 K C 1.641 178.247 176.600 0.010 0.000 1.049 177 K CA 0.995 57.291 56.287 0.015 0.000 0.933 177 K CB -0.545 31.958 32.500 0.006 0.000 0.717 177 K HN 0.139 nan 8.250 nan 0.000 0.442 178 T N 0.083 114.651 114.554 0.023 0.000 3.007 178 T HA -0.020 4.307 4.350 -0.039 0.000 0.270 178 T C 1.709 176.451 174.700 0.070 0.000 1.107 178 T CA -0.258 61.857 62.100 0.026 0.000 1.118 178 T CB -0.253 68.667 68.868 0.087 0.000 0.889 178 T HN -0.027 nan 8.240 nan 0.000 0.506 179 V N 1.467 121.432 119.914 0.085 0.000 2.407 179 V HA -0.250 3.976 4.120 0.177 0.000 0.248 179 V C 2.616 178.734 176.094 0.039 0.000 1.055 179 V CA 0.900 63.255 62.300 0.091 0.000 1.049 179 V CB -0.511 31.342 31.823 0.050 0.000 0.662 179 V HN 0.183 nan 8.190 nan 0.000 0.455 180 K N 0.709 121.116 120.400 0.012 0.000 2.097 180 K HA -0.124 4.199 4.320 0.005 0.000 0.206 180 K C 2.808 179.381 176.600 -0.045 0.000 1.049 180 K CA 1.296 57.581 56.287 -0.004 0.000 0.933 180 K CB -0.544 31.961 32.500 0.008 0.000 0.717 180 K HN 0.387 nan 8.250 nan 0.000 0.442 181 T N 0.852 115.343 114.554 -0.106 0.000 2.708 181 T HA -0.164 4.106 4.350 -0.133 0.000 0.266 181 T C 1.298 175.864 174.700 -0.224 0.000 1.037 181 T CA 1.221 63.202 62.100 -0.199 0.000 1.146 181 T CB -0.153 68.522 68.868 -0.321 0.000 0.865 181 T HN -0.037 nan 8.240 nan 0.000 0.435 182 H N 0.063 119.120 119.070 -0.022 0.000 2.428 182 H HA 0.135 4.678 4.556 -0.022 0.000 0.296 182 H C 2.661 177.966 175.328 -0.037 0.000 1.062 182 H CA -0.673 55.359 56.048 -0.027 0.000 1.350 182 H CB 0.189 29.936 29.762 -0.026 0.000 1.403 182 H HN 0.161 nan 8.280 nan 0.000 0.533 183 V N -0.622 119.315 119.914 0.038 0.000 2.515 183 V HA -0.059 4.055 4.120 -0.009 0.000 0.250 183 V C 1.636 177.723 176.094 -0.011 0.000 1.058 183 V CA 0.379 62.672 62.300 -0.012 0.000 1.064 183 V CB -0.185 31.599 31.823 -0.065 0.000 0.675 183 V HN -0.048 nan 8.190 nan 0.000 0.461 184 S N 2.198 117.888 115.700 -0.017 0.000 2.382 184 S HA -0.240 4.220 4.470 -0.016 0.000 0.228 184 S C 1.696 176.286 174.600 -0.016 0.000 1.027 184 S CA 0.967 59.154 58.200 -0.021 0.000 0.991 184 S CB 0.032 63.212 63.200 -0.033 0.000 0.823 184 S HN 0.281 nan 8.310 nan 0.000 0.469 185 N N 1.640 120.337 118.700 -0.005 0.000 2.120 185 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 185 N C 1.960 177.477 175.510 0.011 0.000 1.024 185 N CA 0.877 53.936 53.050 0.014 0.000 0.852 185 N CB -0.416 38.110 38.487 0.065 0.000 1.003 185 N HN 0.291 nan 8.380 nan 0.000 0.424 186 I N -1.245 119.334 120.570 0.014 0.000 2.315 186 I HA -0.213 3.959 4.170 0.003 0.000 0.248 186 I C 1.442 177.546 176.117 -0.023 0.000 1.117 186 I CA 0.855 62.156 61.300 0.001 0.000 1.404 186 I CB -0.001 38.002 38.000 0.005 0.000 1.071 186 I HN -0.353 nan 8.210 nan 0.000 0.419 187 L N 0.862 122.071 121.223 -0.025 0.000 2.046 187 L HA -0.220 4.089 4.340 -0.052 0.000 0.208 187 L C 1.847 178.692 176.870 -0.041 0.000 1.077 187 L CA 0.503 55.321 54.840 -0.037 0.000 0.747 187 L CB -0.756 41.289 42.059 -0.024 0.000 0.896 187 L HN -0.074 nan 8.230 nan 0.000 0.432 188 S N 0.106 115.788 115.700 -0.029 0.000 2.382 188 S HA -0.182 4.270 4.470 -0.029 0.000 0.228 188 S C 1.768 176.348 174.600 -0.033 0.000 1.027 188 S CA 1.155 59.338 58.200 -0.028 0.000 0.991 188 S CB -0.137 63.052 63.200 -0.019 0.000 0.823 188 S HN 0.034 nan 8.310 nan 0.000 0.469 189 K N 1.895 122.276 120.400 -0.032 0.000 2.057 189 K HA -0.057 4.245 4.320 -0.029 0.000 0.207 189 K C 1.746 178.311 176.600 -0.059 0.000 1.049 189 K CA 0.913 57.179 56.287 -0.035 0.000 0.931 189 K CB 0.115 32.599 32.500 -0.026 0.000 0.714 189 K HN -0.038 nan 8.250 nan 0.000 0.440 190 L N 0.696 121.867 121.223 -0.085 0.000 2.591 190 L HA 0.046 4.290 4.340 -0.159 0.000 0.228 190 L C -0.017 176.769 176.870 -0.141 0.000 1.133 190 L CA -0.242 54.506 54.840 -0.153 0.000 0.880 190 L CB -0.408 41.519 42.059 -0.220 0.000 1.033 190 L HN -0.263 nan 8.230 nan 0.000 0.450 191 E N -0.401 119.748 120.200 -0.086 0.000 2.586 191 E HA -0.243 4.079 4.350 -0.048 0.000 0.259 191 E C -0.446 176.114 176.600 -0.067 0.000 1.107 191 E CA -0.031 56.331 56.400 -0.063 0.000 0.754 191 E CB -1.325 28.344 29.700 -0.052 0.000 1.335 191 E HN 0.159 nan 8.360 nan 0.000 0.411 192 V N 1.792 121.661 119.914 -0.075 0.000 2.394 192 V HA 0.131 4.216 4.120 -0.058 0.000 0.282 192 V C 1.334 177.407 176.094 -0.035 0.000 1.031 192 V CA -0.132 62.130 62.300 -0.064 0.000 0.881 192 V CB 0.219 31.990 31.823 -0.087 0.000 0.982 192 V HN -0.287 nan 8.190 nan 0.000 0.451 193 Q N 5.243 125.030 119.800 -0.021 0.000 2.317 193 Q HA 0.146 4.479 4.340 -0.012 0.000 0.220 193 Q C 0.408 176.407 176.000 -0.002 0.000 0.873 193 Q CA -0.051 55.746 55.803 -0.011 0.000 0.936 193 Q CB 0.082 28.814 28.738 -0.009 0.000 1.105 193 Q HN 0.202 nan 8.270 nan 0.000 0.520 194 D N 1.472 121.872 120.400 0.001 0.000 2.317 194 D HA -0.001 4.645 4.640 0.011 0.000 0.211 194 D C 0.571 176.883 176.300 0.020 0.000 0.966 194 D CA 0.510 54.517 54.000 0.011 0.000 0.876 194 D CB 0.217 41.026 40.800 0.015 0.000 0.927 194 D HN 0.265 nan 8.370 nan 0.000 0.519 195 R N -2.250 118.260 120.500 0.018 0.000 1.247 195 R HA -0.309 4.044 4.340 0.023 0.000 0.031 195 R C 0.626 176.958 176.300 0.053 0.000 0.958 195 R CA 1.423 57.543 56.100 0.034 0.000 1.979 195 R CB -1.794 28.533 30.300 0.046 0.000 0.185 195 R HN -0.189 nan 8.270 nan 0.000 0.728 196 T N 1.965 116.553 114.554 0.057 0.000 2.803 196 T HA -0.051 4.353 4.350 0.090 0.000 0.269 196 T C 1.132 175.872 174.700 0.068 0.000 1.052 196 T CA 0.476 62.615 62.100 0.066 0.000 1.136 196 T CB 0.099 68.995 68.868 0.045 0.000 0.864 196 T HN 0.252 nan 8.240 nan 0.000 0.467 197 Q N 1.229 121.062 119.800 0.055 0.000 2.152 197 Q HA -0.272 4.119 4.340 0.084 0.000 0.206 197 Q C 2.525 178.582 176.000 0.096 0.000 0.985 197 Q CA 0.402 56.246 55.803 0.069 0.000 0.863 197 Q CB -0.135 28.627 28.738 0.040 0.000 0.904 197 Q HN 0.472 nan 8.270 nan 0.000 0.422 198 A N -1.690 121.166 122.820 0.059 0.000 1.933 198 A HA -0.245 4.093 4.320 0.030 0.000 0.218 198 A C 1.503 179.172 177.584 0.141 0.000 1.175 198 A CA 0.755 52.831 52.037 0.065 0.000 0.628 198 A CB -0.266 18.746 19.000 0.020 0.000 0.814 198 A HN 0.159 nan 8.150 nan 0.000 0.444 199 V N -0.084 119.907 119.914 0.128 0.000 2.270 199 V HA -0.260 3.950 4.120 0.150 0.000 0.245 199 V C 2.794 178.989 176.094 0.168 0.000 1.043 199 V CA 0.788 63.175 62.300 0.146 0.000 1.014 199 V CB -0.584 31.318 31.823 0.132 0.000 0.645 199 V HN 0.033 nan 8.190 nan 0.000 0.447 200 I N -0.179 120.475 120.570 0.140 0.000 2.315 200 I HA -0.392 3.838 4.170 0.100 0.000 0.248 200 I C 1.527 177.757 176.117 0.187 0.000 1.117 200 I CA 1.031 62.408 61.300 0.129 0.000 1.404 200 I CB -0.158 37.890 38.000 0.080 0.000 1.071 200 I HN 0.095 nan 8.210 nan 0.000 0.419 201 Y N 2.338 122.682 120.300 0.073 0.000 2.128 201 Y HA -0.371 4.222 4.550 0.071 0.000 0.284 201 Y C 2.392 178.337 175.900 0.076 0.000 1.154 201 Y CA 1.134 59.275 58.100 0.067 0.000 1.149 201 Y CB -0.255 38.228 38.460 0.038 0.000 0.976 201 Y HN 0.175 nan 8.280 nan 0.000 0.505 202 A N -0.109 122.853 122.820 0.236 0.000 1.877 202 A HA -0.299 4.035 4.320 0.023 0.000 0.216 202 A C 1.890 179.497 177.584 0.037 0.000 1.186 202 A CA 0.516 52.606 52.037 0.088 0.000 0.620 202 A CB -0.529 18.523 19.000 0.087 0.000 0.822 202 A HN 0.282 nan 8.150 nan 0.000 0.443 203 F N 0.869 120.805 119.950 -0.022 0.000 2.146 203 F HA -0.114 4.387 4.527 -0.042 0.000 0.298 203 F C 2.084 177.852 175.800 -0.053 0.000 1.096 203 F CA 0.187 58.168 58.000 -0.032 0.000 1.275 203 F CB 0.142 39.138 39.000 -0.007 0.000 1.008 203 F HN -0.313 nan 8.300 nan 0.000 0.480 204 Q N -0.900 119.012 119.800 0.186 0.000 2.170 204 Q HA -0.190 4.222 4.340 0.120 0.000 0.203 204 Q C 1.571 177.539 176.000 -0.054 0.000 0.976 204 Q CA 0.682 56.525 55.803 0.066 0.000 0.858 204 Q CB -0.215 28.547 28.738 0.041 0.000 0.907 204 Q HN 0.336 nan 8.270 nan 0.000 0.433 205 H N 0.528 119.463 119.070 -0.225 0.000 2.480 205 H HA -0.012 4.407 4.556 -0.229 0.000 0.305 205 H C 1.025 176.241 175.328 -0.188 0.000 1.035 205 H CA 1.351 57.246 56.048 -0.254 0.000 1.221 205 H CB 0.555 30.107 29.762 -0.351 0.000 1.449 205 H HN -0.055 nan 8.280 nan 0.000 0.597 206 N N -1.129 117.390 118.700 -0.300 0.000 2.002 206 N HA -0.073 4.484 4.740 -0.306 0.000 0.222 206 N C -1.340 174.037 175.510 -0.222 0.000 1.396 206 N CA 0.077 52.933 53.050 -0.325 0.000 0.725 206 N CB 0.132 38.344 38.487 -0.458 0.000 1.183 206 N HN -0.149 nan 8.380 nan 0.000 0.540 207 L N 2.010 123.091 121.223 -0.238 0.000 2.433 207 L HA 0.084 4.279 4.340 -0.242 0.000 0.275 207 L C 1.406 178.139 176.870 -0.229 0.000 1.128 207 L CA -0.466 54.217 54.840 -0.263 0.000 0.875 207 L CB 0.142 42.000 42.059 -0.335 0.000 1.171 207 L HN -0.406 nan 8.230 nan 0.000 0.463 208 I N 3.559 124.037 120.570 -0.153 0.000 2.916 208 I HA -0.150 3.917 4.170 -0.171 0.000 0.267 208 I C 0.418 176.480 176.117 -0.092 0.000 1.263 208 I CA 0.317 61.542 61.300 -0.125 0.000 1.471 208 I CB -0.414 37.548 38.000 -0.063 0.000 1.089 208 I HN 0.363 nan 8.210 nan 0.000 0.468 209 Q N 0.000 119.762 119.800 -0.063 0.000 2.315 209 Q HA 0.000 4.351 4.340 0.019 0.000 0.214 209 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 209 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481