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 2pnr_1_C DATA FIRST_RESID 135 DATA SEQUENCE VLLPALSPTM TMGTVQRWEK KVGEKLSEGD LLAEIETDKA TIGFEVQEEG DATA SEQUENCE YLAKILVPEG TRDVPLGTPL CIIVEKEAD 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 135 V HA 0.000 nan 4.120 nan 0.000 0.244 135 V C 0.000 176.177 176.094 0.138 0.000 1.182 135 V CA 0.000 62.390 62.300 0.151 0.000 1.235 135 V CB 0.000 31.950 31.823 0.212 0.000 1.184 136 L N 4.231 125.520 121.223 0.110 0.000 2.360 136 L HA 0.608 4.948 4.340 -0.000 0.000 0.271 136 L C -0.072 176.806 176.870 0.013 0.000 1.057 136 L CA -0.903 53.973 54.840 0.059 0.000 0.803 136 L CB 1.204 43.287 42.059 0.039 0.000 1.207 136 L HN 0.479 nan 8.230 nan 0.000 0.445 137 L N 5.410 126.602 121.223 -0.051 0.000 2.433 137 L HA 0.345 4.685 4.340 -0.000 0.000 0.275 137 L C -2.191 174.579 176.870 -0.166 0.000 1.128 137 L CA -1.160 53.574 54.840 -0.177 0.000 0.875 137 L CB -0.244 41.725 42.059 -0.149 0.000 1.171 137 L HN 0.325 nan 8.230 nan 0.000 0.463 138 P HA 0.313 nan 4.420 nan 0.000 0.287 138 P C -1.495 175.723 177.300 -0.136 0.000 1.296 138 P CA -0.854 62.166 63.100 -0.134 0.000 0.811 138 P CB 0.861 32.521 31.700 -0.067 0.000 1.211 139 A N 0.925 123.701 122.820 -0.073 0.000 2.666 139 A HA 0.225 4.545 4.320 -0.000 0.000 0.312 139 A C 0.918 178.471 177.584 -0.052 0.000 1.471 139 A CA -0.218 51.782 52.037 -0.060 0.000 1.134 139 A CB -1.294 17.686 19.000 -0.034 0.000 1.129 139 A HN 0.338 nan 8.150 nan 0.000 0.539 140 L N 1.675 122.852 121.223 -0.078 0.000 2.291 140 L HA 0.026 4.366 4.340 -0.000 0.000 0.214 140 L C 1.563 178.418 176.870 -0.026 0.000 1.120 140 L CA 1.611 56.421 54.840 -0.051 0.000 0.799 140 L CB -0.904 41.103 42.059 -0.087 0.000 0.925 140 L HN 0.779 nan 8.230 nan 0.000 0.446 141 S N -3.311 112.370 115.700 -0.031 0.000 2.632 141 S HA 0.581 5.050 4.470 -0.000 0.000 0.289 141 S C -2.083 172.505 174.600 -0.020 0.000 1.115 141 S CA -1.135 57.053 58.200 -0.021 0.000 0.889 141 S CB 1.727 64.913 63.200 -0.023 0.000 1.116 141 S HN -0.210 nan 8.310 nan 0.000 0.486 142 P HA -0.129 nan 4.420 nan 0.000 0.211 142 P C 1.690 178.980 177.300 -0.016 0.000 1.181 142 P CA 2.605 65.697 63.100 -0.012 0.000 0.929 142 P CB -0.401 31.294 31.700 -0.009 0.000 0.789 143 T N -4.169 110.375 114.554 -0.016 0.000 3.163 143 T HA 0.007 4.357 4.350 -0.000 0.000 0.260 143 T C 0.876 175.563 174.700 -0.023 0.000 1.156 143 T CA 0.024 62.114 62.100 -0.017 0.000 1.072 143 T CB -0.935 67.924 68.868 -0.015 0.000 0.937 143 T HN -0.046 nan 8.240 nan 0.000 0.528 144 M N 2.588 122.171 119.600 -0.029 0.000 2.252 144 M HA 0.119 4.599 4.480 -0.000 0.000 0.321 144 M C 1.360 177.637 176.300 -0.037 0.000 1.070 144 M CA 1.154 56.431 55.300 -0.037 0.000 1.143 144 M CB 0.829 33.399 32.600 -0.050 0.000 1.498 144 M HN 0.458 nan 8.290 nan 0.000 0.445 145 T N 0.415 114.944 114.554 -0.040 0.000 3.168 145 T HA 0.301 4.651 4.350 -0.000 0.000 0.261 145 T C 0.092 174.765 174.700 -0.045 0.000 0.931 145 T CA -0.127 61.951 62.100 -0.037 0.000 0.949 145 T CB 0.269 69.120 68.868 -0.028 0.000 1.229 145 T HN 0.761 nan 8.240 nan 0.000 0.504 146 M N 0.400 119.970 119.600 -0.050 0.000 2.413 146 M HA 0.800 5.280 4.480 -0.000 0.000 0.287 146 M C -0.967 175.294 176.300 -0.066 0.000 1.186 146 M CA -0.780 54.486 55.300 -0.056 0.000 0.927 146 M CB 1.962 34.536 32.600 -0.042 0.000 1.715 146 M HN 0.166 nan 8.290 nan 0.000 0.478 147 G N 0.908 109.658 108.800 -0.083 0.000 3.175 147 G HA2 0.847 4.807 3.960 -0.000 0.000 0.255 147 G HA3 0.847 4.807 3.960 -0.000 0.000 0.255 147 G C -1.538 173.311 174.900 -0.084 0.000 1.352 147 G CA -0.753 44.291 45.100 -0.092 0.000 1.037 147 G HN 0.731 nan 8.290 nan 0.000 0.556 148 T N 0.226 114.725 114.554 -0.092 0.000 2.937 148 T HA 0.340 4.690 4.350 -0.000 0.000 0.297 148 T C -0.414 174.219 174.700 -0.112 0.000 0.991 148 T CA -0.265 61.787 62.100 -0.081 0.000 0.990 148 T CB 1.695 70.529 68.868 -0.057 0.000 0.991 148 T HN 0.363 nan 8.240 nan 0.000 0.440 149 V N 4.711 124.549 119.914 -0.126 0.000 2.359 149 V HA 0.043 4.163 4.120 -0.000 0.000 0.248 149 V C 1.831 177.837 176.094 -0.147 0.000 1.091 149 V CA 0.338 62.517 62.300 -0.201 0.000 1.103 149 V CB 0.189 31.869 31.823 -0.240 0.000 1.176 149 V HN 0.916 nan 8.190 nan 0.000 0.488 150 Q N 4.104 123.823 119.800 -0.134 0.000 2.020 150 Q HA -0.052 4.288 4.340 -0.000 0.000 0.202 150 Q C 1.189 177.150 176.000 -0.065 0.000 0.982 150 Q CA 1.361 57.116 55.803 -0.079 0.000 0.838 150 Q CB 0.371 29.069 28.738 -0.067 0.000 0.899 150 Q HN 0.700 nan 8.270 nan 0.000 0.423 151 R N -1.402 119.032 120.500 -0.111 0.000 2.629 151 R HA 0.225 4.565 4.340 -0.000 0.000 0.266 151 R C -2.230 174.012 176.300 -0.096 0.000 1.051 151 R CA -0.565 55.511 56.100 -0.040 0.000 0.895 151 R CB 1.066 31.369 30.300 0.006 0.000 1.246 151 R HN 0.076 nan 8.270 nan 0.000 0.459 152 W N 2.706 124.024 121.300 0.031 0.000 2.361 152 W HA 0.321 4.981 4.660 0.000 0.000 0.309 152 W C 0.482 177.017 176.519 0.027 0.000 1.122 152 W CA -0.238 57.129 57.345 0.036 0.000 1.208 152 W CB 1.597 31.076 29.460 0.032 0.000 1.246 152 W HN 0.418 nan 8.180 nan 0.000 0.490 153 E N 2.769 123.141 120.200 0.287 0.000 2.569 153 E HA 0.120 4.470 4.350 -0.000 0.000 0.205 153 E C -0.524 176.173 176.600 0.161 0.000 1.006 153 E CA -0.146 56.356 56.400 0.170 0.000 0.985 153 E CB 0.683 30.438 29.700 0.093 0.000 1.060 153 E HN 0.165 nan 8.360 nan 0.000 0.460 154 K N 0.806 121.340 120.400 0.223 0.000 2.553 154 K HA 0.267 4.587 4.320 -0.000 0.000 0.250 154 K C -0.966 175.675 176.600 0.068 0.000 0.953 154 K CA -0.363 56.004 56.287 0.133 0.000 0.800 154 K CB 1.534 34.117 32.500 0.138 0.000 1.243 154 K HN -0.227 nan 8.250 nan 0.000 0.435 155 K N 1.873 122.287 120.400 0.024 0.000 2.234 155 K HA 0.194 4.514 4.320 -0.000 0.000 0.282 155 K C -0.291 176.281 176.600 -0.045 0.000 1.039 155 K CA -0.779 55.495 56.287 -0.022 0.000 0.928 155 K CB 1.688 34.186 32.500 -0.003 0.000 1.039 155 K HN 0.427 nan 8.250 nan 0.000 0.470 156 V N 3.619 123.471 119.914 -0.104 0.000 2.536 156 V HA 0.012 4.131 4.120 -0.000 0.000 0.287 156 V C 0.924 176.996 176.094 -0.035 0.000 0.979 156 V CA 2.146 64.387 62.300 -0.098 0.000 1.161 156 V CB -0.944 30.797 31.823 -0.137 0.000 0.915 156 V HN 1.126 nan 8.190 nan 0.000 0.467 157 G N 4.063 112.869 108.800 0.009 0.000 2.705 157 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.193 157 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.193 157 G C 0.089 175.064 174.900 0.125 0.000 1.015 157 G CA 0.013 45.141 45.100 0.046 0.000 0.743 157 G HN 0.717 nan 8.290 nan 0.000 0.476 158 E N 1.342 121.594 120.200 0.087 0.000 2.415 158 E HA 0.305 4.655 4.350 -0.000 0.000 0.262 158 E C 0.237 176.894 176.600 0.095 0.000 1.038 158 E CA 0.039 56.494 56.400 0.092 0.000 0.921 158 E CB 0.994 30.717 29.700 0.038 0.000 0.950 158 E HN 0.339 nan 8.360 nan 0.000 0.438 159 K N 2.434 122.850 120.400 0.026 0.000 2.237 159 K HA 0.210 4.529 4.320 -0.000 0.000 0.270 159 K C -0.832 175.621 176.600 -0.245 0.000 1.015 159 K CA -0.249 55.849 56.287 -0.316 0.000 0.949 159 K CB 0.434 32.760 32.500 -0.290 0.000 0.976 159 K HN 0.374 nan 8.250 nan 0.000 0.472 160 L N 3.069 124.089 121.223 -0.339 0.000 2.353 160 L HA 0.271 4.611 4.340 -0.000 0.000 0.270 160 L C -0.693 176.067 176.870 -0.183 0.000 1.003 160 L CA -0.644 54.079 54.840 -0.195 0.000 0.862 160 L CB 1.825 43.798 42.059 -0.144 0.000 1.221 160 L HN 0.519 nan 8.230 nan 0.000 0.430 161 S N 1.333 116.952 115.700 -0.135 0.000 2.499 161 S HA 0.105 4.575 4.470 -0.000 0.000 0.279 161 S C 0.176 174.721 174.600 -0.091 0.000 1.219 161 S CA -0.555 57.581 58.200 -0.108 0.000 1.062 161 S CB 1.336 64.486 63.200 -0.084 0.000 0.978 161 S HN 0.607 nan 8.310 nan 0.000 0.489 162 E N 1.616 121.767 120.200 -0.082 0.000 3.024 162 E HA -0.006 4.344 4.350 -0.000 0.000 0.224 162 E C 1.122 177.678 176.600 -0.074 0.000 1.135 162 E CA 0.719 57.074 56.400 -0.075 0.000 0.934 162 E CB -0.883 28.784 29.700 -0.055 0.000 0.977 162 E HN 0.987 nan 8.360 nan 0.000 0.537 163 G N 4.010 112.754 108.800 -0.094 0.000 2.797 163 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.195 163 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.195 163 G C -0.324 174.522 174.900 -0.090 0.000 1.026 163 G CA -0.241 44.807 45.100 -0.086 0.000 0.759 163 G HN 0.583 nan 8.290 nan 0.000 0.475 164 D N 1.314 121.664 120.400 -0.083 0.000 2.583 164 D HA 0.295 4.935 4.640 -0.000 0.000 0.232 164 D C 0.815 177.068 176.300 -0.078 0.000 1.128 164 D CA -0.074 53.886 54.000 -0.067 0.000 0.859 164 D CB 0.875 41.639 40.800 -0.060 0.000 1.169 164 D HN 0.450 nan 8.370 nan 0.000 0.481 165 L N 3.242 124.436 121.223 -0.049 0.000 2.584 165 L HA -0.002 4.338 4.340 -0.000 0.000 0.272 165 L C 0.536 177.391 176.870 -0.024 0.000 1.195 165 L CA 0.218 55.033 54.840 -0.042 0.000 0.920 165 L CB 0.344 42.398 42.059 -0.010 0.000 1.173 165 L HN 0.478 nan 8.230 nan 0.000 0.489 166 L N 5.353 126.543 121.223 -0.055 0.000 2.316 166 L HA 0.646 4.986 4.340 -0.000 0.000 0.207 166 L C 0.613 177.543 176.870 0.101 0.000 1.070 166 L CA 1.210 56.066 54.840 0.027 0.000 0.820 166 L CB -0.065 41.945 42.059 -0.083 0.000 0.992 166 L HN 0.852 nan 8.230 nan 0.000 0.466 167 A N -1.385 121.447 122.820 0.019 0.000 2.540 167 A HA 0.578 4.898 4.320 -0.000 0.000 0.291 167 A C -1.526 176.023 177.584 -0.059 0.000 1.083 167 A CA -0.742 51.234 52.037 -0.102 0.000 0.650 167 A CB 0.533 19.245 19.000 -0.480 0.000 1.292 167 A HN -0.004 nan 8.150 nan 0.000 0.435 168 E N 1.199 121.320 120.200 -0.130 0.000 2.114 168 E HA 0.462 4.812 4.350 -0.000 0.000 0.266 168 E C -1.110 175.409 176.600 -0.136 0.000 0.896 168 E CA -0.461 55.887 56.400 -0.087 0.000 0.750 168 E CB 1.403 31.066 29.700 -0.063 0.000 1.121 168 E HN 0.427 nan 8.360 nan 0.000 0.413 169 I N 1.735 122.239 120.570 -0.109 0.000 2.378 169 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 169 I C 0.395 176.453 176.117 -0.098 0.000 0.992 169 I CA -0.602 60.613 61.300 -0.141 0.000 1.154 169 I CB 1.421 39.306 38.000 -0.191 0.000 1.315 169 I HN 0.470 nan 8.210 nan 0.000 0.448 170 E N 5.474 125.619 120.200 -0.091 0.000 2.267 170 E HA 0.204 4.554 4.350 -0.000 0.000 0.241 170 E C 0.122 176.685 176.600 -0.063 0.000 0.950 170 E CA -0.190 56.171 56.400 -0.065 0.000 0.776 170 E CB 1.035 30.704 29.700 -0.051 0.000 1.207 170 E HN 0.784 nan 8.360 nan 0.000 0.436 171 T N 0.624 115.140 114.554 -0.064 0.000 2.750 171 T HA -0.031 4.319 4.350 -0.000 0.000 0.351 171 T C 0.972 175.647 174.700 -0.042 0.000 1.082 171 T CA 0.273 62.338 62.100 -0.058 0.000 1.022 171 T CB 0.612 69.444 68.868 -0.059 0.000 1.249 171 T HN 0.461 nan 8.240 nan 0.000 0.520 172 D N -0.983 119.395 120.400 -0.036 0.000 2.342 172 D HA 0.136 4.776 4.640 -0.000 0.000 0.221 172 D C 1.120 177.406 176.300 -0.024 0.000 1.101 172 D CA -0.155 53.829 54.000 -0.028 0.000 0.837 172 D CB 0.183 40.968 40.800 -0.025 0.000 0.938 172 D HN 0.330 nan 8.370 nan 0.000 0.508 173 K N 0.133 120.517 120.400 -0.026 0.000 2.367 173 K HA 0.449 4.769 4.320 -0.000 0.000 0.198 173 K C 0.619 177.208 176.600 -0.019 0.000 1.132 173 K CA 0.511 56.786 56.287 -0.021 0.000 0.941 173 K CB 1.551 34.038 32.500 -0.022 0.000 1.052 173 K HN 0.237 nan 8.250 nan 0.000 0.507 174 A N 0.049 122.855 122.820 -0.023 0.000 2.586 174 A HA 0.477 4.797 4.320 -0.000 0.000 0.291 174 A C -1.285 176.284 177.584 -0.025 0.000 1.062 174 A CA -0.565 51.459 52.037 -0.020 0.000 0.666 174 A CB 0.862 19.852 19.000 -0.016 0.000 1.281 174 A HN -0.062 nan 8.150 nan 0.000 0.421 175 T N 1.632 116.174 114.554 -0.022 0.000 2.733 175 T HA 0.574 4.924 4.350 -0.000 0.000 0.294 175 T C -0.164 174.525 174.700 -0.019 0.000 0.956 175 T CA 0.306 62.391 62.100 -0.025 0.000 0.987 175 T CB -0.319 68.536 68.868 -0.022 0.000 0.920 175 T HN 0.395 nan 8.240 nan 0.000 0.470 176 I N 1.880 122.436 120.570 -0.023 0.000 2.562 176 I HA 0.531 4.701 4.170 -0.000 0.000 0.301 176 I C 0.889 177.014 176.117 0.013 0.000 1.003 176 I CA -1.140 60.157 61.300 -0.004 0.000 1.127 176 I CB 1.819 39.815 38.000 -0.007 0.000 1.304 176 I HN 0.641 nan 8.210 nan 0.000 0.446 177 G N 4.804 113.625 108.800 0.036 0.000 2.404 177 G HA2 0.363 4.323 3.960 -0.000 0.000 0.316 177 G HA3 0.363 4.323 3.960 -0.000 0.000 0.316 177 G C -0.876 174.095 174.900 0.118 0.000 1.074 177 G CA -0.229 44.901 45.100 0.050 0.000 0.989 177 G HN 0.338 nan 8.290 nan 0.000 0.430 178 F N 2.568 122.475 119.950 -0.071 0.000 2.472 178 F HA 0.334 4.861 4.527 -0.001 0.000 0.364 178 F C 0.535 176.311 175.800 -0.039 0.000 1.090 178 F CA -1.229 56.733 58.000 -0.064 0.000 1.188 178 F CB 0.722 39.663 39.000 -0.100 0.000 1.105 178 F HN 0.465 nan 8.300 nan 0.000 0.536 179 E N 4.152 124.112 120.200 -0.399 0.000 2.214 179 E HA 0.369 4.719 4.350 -0.000 0.000 0.274 179 E C -0.770 175.453 176.600 -0.629 0.000 0.977 179 E CA -1.211 54.949 56.400 -0.399 0.000 0.827 179 E CB 2.116 31.706 29.700 -0.183 0.000 1.130 179 E HN 0.329 nan 8.360 nan 0.000 0.394 180 V N 3.079 122.759 119.914 -0.389 0.000 2.788 180 V HA -0.126 3.994 4.120 -0.000 0.000 0.307 180 V C 0.968 176.921 176.094 -0.235 0.000 1.069 180 V CA 0.682 62.797 62.300 -0.309 0.000 1.173 180 V CB 0.973 32.693 31.823 -0.172 0.000 0.925 180 V HN 0.758 nan 8.190 nan 0.000 0.492 181 Q N 1.946 121.637 119.800 -0.182 0.000 2.389 181 Q HA 0.185 4.525 4.340 -0.000 0.000 0.201 181 Q C 0.530 176.494 176.000 -0.060 0.000 0.956 181 Q CA 0.526 56.271 55.803 -0.096 0.000 0.871 181 Q CB 0.339 29.050 28.738 -0.044 0.000 0.990 181 Q HN 0.801 nan 8.270 nan 0.000 0.554 182 E N 0.824 120.995 120.200 -0.048 0.000 2.302 182 E HA 0.232 4.582 4.350 -0.000 0.000 0.255 182 E C -0.667 175.899 176.600 -0.056 0.000 1.099 182 E CA -0.380 55.999 56.400 -0.036 0.000 0.929 182 E CB 0.667 30.359 29.700 -0.013 0.000 1.203 182 E HN -0.042 nan 8.360 nan 0.000 0.459 183 E N -0.655 119.514 120.200 -0.053 0.000 2.345 183 E HA 0.605 4.955 4.350 -0.000 0.000 0.259 183 E C -0.108 176.435 176.600 -0.096 0.000 1.117 183 E CA 0.347 56.696 56.400 -0.084 0.000 0.913 183 E CB 0.861 30.524 29.700 -0.062 0.000 1.057 183 E HN 0.545 nan 8.360 nan 0.000 0.432 184 G N 0.508 109.190 108.800 -0.197 0.000 2.345 184 G HA2 0.198 4.158 3.960 -0.000 0.000 0.285 184 G HA3 0.198 4.158 3.960 -0.000 0.000 0.285 184 G C -1.952 172.683 174.900 -0.440 0.000 1.297 184 G CA -0.842 44.152 45.100 -0.176 0.000 0.875 184 G HN 0.349 nan 8.290 nan 0.000 0.506 185 Y N -0.707 119.590 120.300 -0.006 0.000 2.457 185 Y HA 0.564 5.114 4.550 0.000 0.000 0.343 185 Y C 0.398 176.288 175.900 -0.017 0.000 0.994 185 Y CA -0.750 57.343 58.100 -0.012 0.000 1.031 185 Y CB 2.423 40.875 38.460 -0.014 0.000 1.246 185 Y HN 0.518 nan 8.280 nan 0.000 0.449 186 L N 3.520 124.808 121.223 0.109 0.000 2.600 186 L HA 0.137 4.477 4.340 -0.000 0.000 0.278 186 L C 0.981 177.861 176.870 0.016 0.000 1.139 186 L CA 0.140 54.997 54.840 0.029 0.000 0.933 186 L CB 0.543 42.587 42.059 -0.025 0.000 1.266 186 L HN 1.054 nan 8.230 nan 0.000 0.471 187 A N 5.877 128.705 122.820 0.012 0.000 1.897 187 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 187 A C 0.816 178.373 177.584 -0.044 0.000 1.181 187 A CA 1.300 53.334 52.037 -0.004 0.000 0.620 187 A CB 0.135 19.140 19.000 0.008 0.000 0.821 187 A HN 0.760 nan 8.150 nan 0.000 0.443 188 K N -1.765 118.590 120.400 -0.075 0.000 2.703 188 K HA 0.476 4.795 4.320 -0.000 0.000 0.285 188 K C -2.060 174.439 176.600 -0.168 0.000 1.014 188 K CA -0.747 55.470 56.287 -0.116 0.000 0.858 188 K CB 0.224 32.681 32.500 -0.071 0.000 1.467 188 K HN 0.099 nan 8.250 nan 0.000 0.383 189 I N 2.684 123.109 120.570 -0.242 0.000 2.437 189 I HA 0.214 4.384 4.170 -0.000 0.000 0.298 189 I C 0.228 176.294 176.117 -0.085 0.000 0.984 189 I CA -0.960 60.163 61.300 -0.294 0.000 1.214 189 I CB 1.464 39.077 38.000 -0.646 0.000 1.365 189 I HN 0.538 nan 8.210 nan 0.000 0.469 190 L N 5.830 127.077 121.223 0.039 0.000 2.642 190 L HA 0.251 4.591 4.340 -0.000 0.000 0.233 190 L C 0.259 177.197 176.870 0.114 0.000 1.077 190 L CA 0.582 55.464 54.840 0.069 0.000 0.879 190 L CB 0.133 42.238 42.059 0.077 0.000 1.151 190 L HN 0.258 nan 8.230 nan 0.000 0.495 191 V N 1.297 121.339 119.914 0.213 0.000 2.305 191 V HA 0.376 4.496 4.120 -0.000 0.000 0.275 191 V C -2.168 174.122 176.094 0.326 0.000 1.020 191 V CA -1.692 60.739 62.300 0.217 0.000 0.811 191 V CB 1.125 33.062 31.823 0.190 0.000 1.031 191 V HN 0.035 nan 8.190 nan 0.000 0.439 192 P HA -0.038 nan 4.420 nan 0.000 0.267 192 P C 0.213 177.679 177.300 0.277 0.000 1.195 192 P CA 0.152 63.386 63.100 0.223 0.000 0.773 192 P CB 0.574 32.343 31.700 0.115 0.000 0.837 193 E N 1.054 121.446 120.200 0.320 0.000 2.493 193 E HA 0.163 4.513 4.350 -0.000 0.000 0.255 193 E C 1.107 177.776 176.600 0.114 0.000 0.999 193 E CA 1.084 57.633 56.400 0.249 0.000 0.934 193 E CB -0.485 29.370 29.700 0.259 0.000 0.940 193 E HN 0.757 nan 8.360 nan 0.000 0.473 194 G N 3.149 111.982 108.800 0.055 0.000 2.201 194 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.212 194 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.212 194 G C 0.340 175.252 174.900 0.020 0.000 0.994 194 G CA -0.005 45.112 45.100 0.029 0.000 0.644 194 G HN 0.559 nan 8.290 nan 0.000 0.508 195 T N 2.547 117.120 114.554 0.032 0.000 2.867 195 T HA 0.448 4.798 4.350 -0.000 0.000 0.297 195 T C 0.745 175.443 174.700 -0.005 0.000 0.989 195 T CA 0.324 62.437 62.100 0.022 0.000 1.159 195 T CB 0.963 69.856 68.868 0.041 0.000 0.928 195 T HN 0.453 nan 8.240 nan 0.000 0.538 196 R N 1.906 122.403 120.500 -0.005 0.000 2.643 196 R HA 0.283 4.623 4.340 -0.000 0.000 0.272 196 R C 0.157 176.447 176.300 -0.018 0.000 0.995 196 R CA -0.850 55.241 56.100 -0.016 0.000 1.032 196 R CB 0.651 30.944 30.300 -0.012 0.000 1.126 196 R HN 0.631 nan 8.270 nan 0.000 0.505 197 D N -0.071 120.314 120.400 -0.026 0.000 2.983 197 D HA -0.142 4.498 4.640 -0.000 0.000 0.225 197 D C -0.517 175.766 176.300 -0.028 0.000 1.174 197 D CA 0.754 54.738 54.000 -0.027 0.000 0.831 197 D CB -1.003 39.786 40.800 -0.018 0.000 1.104 197 D HN 0.147 nan 8.370 nan 0.000 0.421 198 V N 1.030 120.923 119.914 -0.034 0.000 2.475 198 V HA 0.030 4.150 4.120 -0.000 0.000 0.292 198 V C -1.528 174.540 176.094 -0.042 0.000 1.003 198 V CA -0.329 61.952 62.300 -0.032 0.000 1.120 198 V CB 0.382 32.183 31.823 -0.038 0.000 0.937 198 V HN -0.008 nan 8.190 nan 0.000 0.476 199 P HA 0.157 nan 4.420 nan 0.000 0.272 199 P C 0.129 177.404 177.300 -0.042 0.000 1.240 199 P CA -0.452 62.628 63.100 -0.033 0.000 0.791 199 P CB 0.534 32.221 31.700 -0.021 0.000 0.978 200 L N 0.916 122.112 121.223 -0.045 0.000 2.483 200 L HA 0.120 4.460 4.340 -0.000 0.000 0.275 200 L C 1.785 178.634 176.870 -0.034 0.000 1.220 200 L CA 1.175 55.985 54.840 -0.051 0.000 0.833 200 L CB -0.742 41.290 42.059 -0.045 0.000 1.102 200 L HN 0.809 nan 8.230 nan 0.000 0.490 201 G N 1.346 110.126 108.800 -0.034 0.000 2.212 201 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.266 201 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.266 201 G C 0.439 175.337 174.900 -0.002 0.000 0.978 201 G CA 0.349 45.441 45.100 -0.013 0.000 0.632 201 G HN 0.581 nan 8.290 nan 0.000 0.537 202 T N 3.301 117.849 114.554 -0.009 0.000 2.902 202 T HA 0.415 4.765 4.350 -0.000 0.000 0.301 202 T C -2.156 172.561 174.700 0.028 0.000 1.012 202 T CA -0.051 62.054 62.100 0.007 0.000 1.151 202 T CB 1.242 70.111 68.868 0.002 0.000 0.946 202 T HN 0.111 nan 8.240 nan 0.000 0.542 203 P HA 0.163 nan 4.420 nan 0.000 0.264 203 P C 0.543 177.906 177.300 0.104 0.000 1.236 203 P CA 0.020 63.161 63.100 0.068 0.000 0.811 203 P CB 0.262 31.996 31.700 0.057 0.000 0.840 204 L N 3.083 124.392 121.223 0.144 0.000 2.023 204 L HA -0.009 4.331 4.340 -0.000 0.000 0.205 204 L C 1.200 178.262 176.870 0.320 0.000 1.073 204 L CA 1.324 56.310 54.840 0.244 0.000 0.745 204 L CB -0.256 41.968 42.059 0.274 0.000 0.900 204 L HN 0.491 nan 8.230 nan 0.000 0.435 205 C N -2.539 116.913 119.300 0.253 0.000 3.275 205 C HA 0.571 5.031 4.460 -0.000 0.000 0.340 205 C C -0.989 174.064 174.990 0.104 0.000 1.366 205 C CA -1.704 57.401 59.018 0.146 0.000 1.227 205 C CB 0.451 28.250 27.740 0.098 0.000 1.512 205 C HN 0.111 nan 8.230 nan 0.000 0.461 206 I N 1.701 122.300 120.570 0.047 0.000 2.412 206 I HA 0.690 4.860 4.170 -0.000 0.000 0.296 206 I C 0.095 176.237 176.117 0.041 0.000 0.987 206 I CA -0.643 60.684 61.300 0.046 0.000 1.180 206 I CB 1.103 39.121 38.000 0.030 0.000 1.340 206 I HN 0.629 nan 8.210 nan 0.000 0.455 207 I N 4.907 125.508 120.570 0.052 0.000 2.676 207 I HA 0.669 4.839 4.170 -0.000 0.000 0.309 207 I C -0.541 175.612 176.117 0.061 0.000 0.990 207 I CA -1.192 60.141 61.300 0.055 0.000 1.168 207 I CB 2.057 40.084 38.000 0.046 0.000 1.343 207 I HN 0.334 nan 8.210 nan 0.000 0.482 208 V N 3.851 123.819 119.914 0.091 0.000 2.686 208 V HA 0.200 4.320 4.120 -0.000 0.000 0.306 208 V C 0.577 176.759 176.094 0.145 0.000 1.065 208 V CA -0.256 62.099 62.300 0.092 0.000 0.894 208 V CB 1.754 33.619 31.823 0.069 0.000 1.004 208 V HN 0.957 nan 8.190 nan 0.000 0.424 209 E N 3.977 124.241 120.200 0.106 0.000 1.987 209 E HA -0.193 4.157 4.350 -0.000 0.000 0.214 209 E C 0.583 177.304 176.600 0.203 0.000 1.012 209 E CA 1.517 57.989 56.400 0.120 0.000 0.881 209 E CB 0.050 29.792 29.700 0.069 0.000 0.806 209 E HN 0.668 nan 8.360 nan 0.000 0.516 210 K N 0.311 120.775 120.400 0.108 0.000 2.230 210 K HA -0.062 4.258 4.320 -0.000 0.000 0.253 210 K C 0.254 176.795 176.600 -0.099 0.000 1.008 210 K CA 0.661 56.974 56.287 0.044 0.000 0.910 210 K CB 0.568 33.065 32.500 -0.004 0.000 0.994 210 K HN 0.250 nan 8.250 nan 0.000 0.495 211 E N 0.973 120.946 120.200 -0.380 0.000 2.411 211 E HA 0.216 4.566 4.350 -0.000 0.000 0.204 211 E C -0.385 176.020 176.600 -0.324 0.000 1.059 211 E CA -0.284 55.720 56.400 -0.660 0.000 1.112 211 E CB 0.553 29.442 29.700 -1.352 0.000 1.168 211 E HN 0.411 nan 8.360 nan 0.000 0.445 212 A N 1.356 124.068 122.820 -0.179 0.000 2.713 212 A HA 0.223 4.543 4.320 -0.000 0.000 0.296 212 A C -0.634 176.902 177.584 -0.080 0.000 1.255 212 A CA -0.492 51.475 52.037 -0.115 0.000 0.955 212 A CB 0.104 19.054 19.000 -0.083 0.000 1.149 212 A HN 0.310 nan 8.150 nan 0.000 0.538 213 D N 0.000 120.351 120.400 -0.081 0.000 6.856 213 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 213 D CA 0.000 53.972 54.000 -0.046 0.000 0.868 213 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683