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 1kca_1_F DATA FIRST_RESID 136 DATA SEQUENCE ASDSAFWLEV EGNSMTAPTG SKPSFPDGML ILVDPEQAVE PGDFCIARLG DATA SEQUENCE GDEFTFKKLI RDSGQVFLQP LNPQYPMIPc NEScSVVGKV IASQWPEETF DATA SEQUENCE G 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 136 A HA 0.000 nan 4.320 nan 0.000 0.244 136 A C 0.000 177.548 177.584 -0.059 0.000 1.274 136 A CA 0.000 51.986 52.037 -0.084 0.000 0.836 136 A CB 0.000 18.960 19.000 -0.066 0.000 0.831 137 S N 0.557 116.219 115.700 -0.064 0.000 2.747 137 S HA 0.667 5.136 4.470 -0.001 0.000 0.300 137 S C 0.274 174.857 174.600 -0.028 0.000 1.121 137 S CA 0.037 58.215 58.200 -0.037 0.000 0.995 137 S CB 1.376 64.558 63.200 -0.030 0.000 1.113 137 S HN 0.374 nan 8.310 nan 0.000 0.547 138 D N 0.802 121.194 120.400 -0.012 0.000 2.269 138 D HA 0.055 4.695 4.640 -0.001 0.000 0.208 138 D C 1.636 177.940 176.300 0.007 0.000 0.963 138 D CA 1.095 55.094 54.000 -0.002 0.000 0.864 138 D CB -0.104 40.696 40.800 0.001 0.000 0.936 138 D HN 0.450 nan 8.370 nan 0.000 0.505 139 S N 0.143 115.848 115.700 0.007 0.000 2.436 139 S HA 0.121 4.591 4.470 -0.001 0.000 0.228 139 S C 1.115 175.766 174.600 0.085 0.000 1.014 139 S CA 0.110 58.325 58.200 0.025 0.000 0.950 139 S CB -0.027 63.184 63.200 0.018 0.000 0.784 139 S HN 0.339 nan 8.310 nan 0.000 0.504 140 A N 2.235 125.082 122.820 0.045 0.000 2.498 140 A HA 0.474 4.794 4.320 -0.001 0.000 0.239 140 A C -0.097 177.536 177.584 0.083 0.000 1.068 140 A CA 0.035 52.083 52.037 0.018 0.000 0.766 140 A CB -0.378 18.530 19.000 -0.154 0.000 1.003 140 A HN 0.421 nan 8.150 nan 0.000 0.497 141 F N -1.577 118.227 119.950 -0.243 0.000 2.626 141 F HA 0.737 5.263 4.527 -0.001 0.000 0.311 141 F C -1.201 174.440 175.800 -0.266 0.000 1.088 141 F CA -2.325 55.557 58.000 -0.197 0.000 0.949 141 F CB 0.611 39.572 39.000 -0.064 0.000 1.322 141 F HN 0.556 nan 8.300 nan 0.000 0.461 142 W N 2.489 123.737 121.300 -0.087 0.000 2.376 142 W HA 0.742 5.402 4.660 -0.001 0.000 0.322 142 W C -0.901 175.515 176.519 -0.171 0.000 1.160 142 W CA -0.530 56.697 57.345 -0.198 0.000 1.218 142 W CB 1.466 30.875 29.460 -0.085 0.000 1.205 142 W HN 0.401 nan 8.180 nan 0.000 0.559 143 L N 1.737 122.980 121.223 0.033 0.000 2.371 143 L HA 0.367 4.707 4.340 -0.001 0.000 0.262 143 L C -0.391 176.458 176.870 -0.035 0.000 1.006 143 L CA -1.183 53.642 54.840 -0.024 0.000 0.818 143 L CB 2.295 44.220 42.059 -0.224 0.000 1.354 143 L HN 0.344 nan 8.230 nan 0.000 0.415 144 E N 1.570 121.762 120.200 -0.014 0.000 2.109 144 E HA 0.306 4.655 4.350 -0.001 0.000 0.278 144 E C -1.100 175.476 176.600 -0.039 0.000 0.954 144 E CA -0.706 55.667 56.400 -0.045 0.000 0.779 144 E CB 1.741 31.430 29.700 -0.019 0.000 1.093 144 E HN 0.307 nan 8.360 nan 0.000 0.401 145 V N 4.726 124.601 119.914 -0.066 0.000 2.599 145 V HA -0.041 4.078 4.120 -0.001 0.000 0.300 145 V C 0.168 176.284 176.094 0.037 0.000 1.034 145 V CA 0.790 63.101 62.300 0.018 0.000 1.115 145 V CB 0.479 32.349 31.823 0.078 0.000 0.934 145 V HN 0.708 nan 8.190 nan 0.000 0.485 146 E N 3.445 123.692 120.200 0.079 0.000 2.402 146 E HA 0.619 4.968 4.350 -0.001 0.000 0.244 146 E C 0.221 176.878 176.600 0.096 0.000 0.945 146 E CA -0.039 56.407 56.400 0.078 0.000 0.774 146 E CB 1.660 31.408 29.700 0.081 0.000 1.296 146 E HN 1.031 nan 8.360 nan 0.000 0.414 147 G N 1.857 110.705 108.800 0.080 0.000 2.361 147 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.331 147 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.331 147 G C -0.554 174.354 174.900 0.012 0.000 1.324 147 G CA -0.884 44.266 45.100 0.083 0.000 0.984 147 G HN 0.498 nan 8.290 nan 0.000 0.586 148 N N -0.282 118.385 118.700 -0.054 0.000 2.205 148 N HA 0.098 4.837 4.740 -0.001 0.000 0.201 148 N C 2.303 177.458 175.510 -0.591 0.000 1.128 148 N CA 0.526 53.449 53.050 -0.213 0.000 0.867 148 N CB 0.569 38.998 38.487 -0.097 0.000 0.996 148 N HN 0.572 nan 8.380 nan 0.000 0.503 149 S N 1.138 116.399 115.700 -0.731 0.000 2.389 149 S HA -0.184 4.286 4.470 -0.001 0.000 0.231 149 S C 1.373 175.680 174.600 -0.488 0.000 1.052 149 S CA 1.140 58.845 58.200 -0.825 0.000 1.053 149 S CB -0.179 62.890 63.200 -0.218 0.000 0.886 149 S HN 0.227 nan 8.310 nan 0.000 0.456 150 M N 2.172 121.551 119.600 -0.369 0.000 2.738 150 M HA 0.318 4.797 4.480 -0.001 0.000 0.295 150 M C -0.537 175.640 176.300 -0.206 0.000 1.266 150 M CA 0.245 55.342 55.300 -0.338 0.000 0.985 150 M CB -0.334 31.878 32.600 -0.646 0.000 1.365 150 M HN 0.110 nan 8.290 nan 0.000 0.492 151 T N 1.126 115.554 114.554 -0.210 0.000 2.853 151 T HA 0.617 4.966 4.350 -0.001 0.000 0.317 151 T C 0.469 175.090 174.700 -0.131 0.000 1.059 151 T CA -0.367 61.648 62.100 -0.143 0.000 0.954 151 T CB 1.086 69.890 68.868 -0.107 0.000 0.994 151 T HN 0.408 nan 8.240 nan 0.000 0.479 152 A N 5.335 128.079 122.820 -0.126 0.000 2.346 152 A HA 0.604 4.924 4.320 -0.001 0.000 0.252 152 A C -2.209 175.338 177.584 -0.062 0.000 1.089 152 A CA -1.326 50.656 52.037 -0.091 0.000 0.797 152 A CB -0.312 18.629 19.000 -0.098 0.000 1.047 152 A HN 0.466 nan 8.150 nan 0.000 0.494 153 P HA 0.189 nan 4.420 nan 0.000 0.271 153 P C -0.190 177.093 177.300 -0.029 0.000 1.216 153 P CA 0.105 63.189 63.100 -0.026 0.000 0.776 153 P CB 0.252 31.942 31.700 -0.016 0.000 0.881 154 T N 2.504 117.045 114.554 -0.022 0.000 2.891 154 T HA 0.234 4.584 4.350 -0.001 0.000 0.296 154 T C 1.462 176.150 174.700 -0.021 0.000 1.025 154 T CA 1.634 63.721 62.100 -0.022 0.000 1.149 154 T CB -0.382 68.477 68.868 -0.015 0.000 1.007 154 T HN 0.836 nan 8.240 nan 0.000 0.528 155 G N 2.887 111.673 108.800 -0.024 0.000 2.399 155 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.216 155 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.216 155 G C 0.402 175.288 174.900 -0.024 0.000 1.096 155 G CA 0.014 45.102 45.100 -0.021 0.000 0.650 155 G HN 1.286 nan 8.290 nan 0.000 0.512 156 S N 1.158 116.841 115.700 -0.028 0.000 2.565 156 S HA 0.650 5.119 4.470 -0.001 0.000 0.274 156 S C -0.142 174.430 174.600 -0.048 0.000 1.309 156 S CA 0.553 58.736 58.200 -0.028 0.000 1.043 156 S CB 1.774 64.960 63.200 -0.023 0.000 0.939 156 S HN 1.212 nan 8.310 nan 0.000 0.504 157 K N 1.315 121.690 120.400 -0.041 0.000 2.443 157 K HA 0.744 5.064 4.320 -0.001 0.000 0.251 157 K C -2.731 173.849 176.600 -0.032 0.000 0.972 157 K CA -1.790 54.454 56.287 -0.072 0.000 0.833 157 K CB 0.557 33.018 32.500 -0.065 0.000 1.317 157 K HN 0.504 nan 8.250 nan 0.000 0.441 158 P HA 0.201 nan 4.420 nan 0.000 0.297 158 P C -0.949 176.071 177.300 -0.466 0.000 1.303 158 P CA -0.612 62.300 63.100 -0.314 0.000 0.753 158 P CB 0.972 32.404 31.700 -0.446 0.000 1.281 159 S N -1.127 114.117 115.700 -0.760 0.000 2.592 159 S HA 0.509 4.978 4.470 -0.001 0.000 0.275 159 S C -1.786 172.373 174.600 -0.735 0.000 1.169 159 S CA -0.697 57.145 58.200 -0.598 0.000 0.958 159 S CB -0.166 62.873 63.200 -0.268 0.000 1.095 159 S HN 0.241 nan 8.310 nan 0.000 0.471 160 F N 4.609 124.442 119.950 -0.194 0.000 2.310 160 F HA 0.404 4.931 4.527 -0.000 0.000 0.365 160 F C -2.300 173.435 175.800 -0.108 0.000 1.080 160 F CA -1.934 55.977 58.000 -0.149 0.000 1.187 160 F CB 1.138 40.046 39.000 -0.154 0.000 1.465 160 F HN 0.292 nan 8.300 nan 0.000 0.496 161 P HA -0.024 nan 4.420 nan 0.000 0.268 161 P C -0.362 176.976 177.300 0.065 0.000 1.205 161 P CA -0.214 62.953 63.100 0.112 0.000 0.771 161 P CB 0.630 32.504 31.700 0.290 0.000 0.858 162 D N 2.163 122.607 120.400 0.073 0.000 2.520 162 D HA 0.188 4.828 4.640 -0.001 0.000 0.243 162 D C 1.306 177.640 176.300 0.056 0.000 1.160 162 D CA 1.894 55.927 54.000 0.055 0.000 0.877 162 D CB -0.464 40.379 40.800 0.070 0.000 1.150 162 D HN 0.628 nan 8.370 nan 0.000 0.494 163 G N 3.044 111.811 108.800 -0.056 0.000 2.296 163 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.188 163 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.188 163 G C 0.487 175.108 174.900 -0.465 0.000 1.000 163 G CA -0.041 45.000 45.100 -0.098 0.000 0.672 163 G HN 0.517 nan 8.290 nan 0.000 0.483 164 M N 0.751 119.944 119.600 -0.678 0.000 2.228 164 M HA 0.540 5.020 4.480 -0.001 0.000 0.326 164 M C -0.197 175.859 176.300 -0.406 0.000 1.122 164 M CA -0.239 54.546 55.300 -0.859 0.000 1.161 164 M CB 0.864 33.042 32.600 -0.704 0.000 1.437 164 M HN 0.004 nan 8.290 nan 0.000 0.465 165 L N 3.122 124.128 121.223 -0.361 0.000 2.296 165 L HA 0.574 4.913 4.340 -0.001 0.000 0.286 165 L C -0.283 176.599 176.870 0.020 0.000 1.023 165 L CA -0.320 54.407 54.840 -0.188 0.000 0.812 165 L CB 1.033 42.864 42.059 -0.381 0.000 1.223 165 L HN 0.515 nan 8.230 nan 0.000 0.421 166 I N 0.809 121.404 120.570 0.041 0.000 2.530 166 I HA 0.604 4.774 4.170 -0.001 0.000 0.297 166 I C -0.960 175.078 176.117 -0.130 0.000 1.011 166 I CA -1.088 60.155 61.300 -0.096 0.000 1.107 166 I CB 2.133 39.764 38.000 -0.614 0.000 1.285 166 I HN 0.357 nan 8.210 nan 0.000 0.436 167 L N 6.883 127.806 121.223 -0.500 0.000 2.262 167 L HA 0.512 4.851 4.340 -0.001 0.000 0.288 167 L C -0.627 175.786 176.870 -0.763 0.000 1.035 167 L CA -0.302 53.895 54.840 -1.071 0.000 0.820 167 L CB 1.342 42.394 42.059 -1.678 0.000 1.204 167 L HN 0.531 nan 8.230 nan 0.000 0.424 168 V N 4.113 123.509 119.914 -0.863 0.000 2.407 168 V HA 0.346 4.465 4.120 -0.001 0.000 0.278 168 V C -0.186 175.616 176.094 -0.487 0.000 1.037 168 V CA -0.670 61.202 62.300 -0.713 0.000 0.900 168 V CB 1.349 32.610 31.823 -0.936 0.000 0.983 168 V HN 0.670 nan 8.190 nan 0.000 0.459 169 D N 6.451 126.680 120.400 -0.286 0.000 2.472 169 D HA 0.332 4.971 4.640 -0.001 0.000 0.234 169 D C -1.943 174.317 176.300 -0.068 0.000 1.088 169 D CA -1.876 52.034 54.000 -0.151 0.000 0.882 169 D CB 2.428 43.140 40.800 -0.147 0.000 1.037 169 D HN 0.189 nan 8.370 nan 0.000 0.520 170 P HA -0.112 nan 4.420 nan 0.000 0.218 170 P C 0.808 178.112 177.300 0.007 0.000 1.148 170 P CA 1.032 64.155 63.100 0.038 0.000 0.822 170 P CB 0.406 32.160 31.700 0.090 0.000 0.784 171 E N -0.930 119.267 120.200 -0.005 0.000 2.268 171 E HA -0.100 4.249 4.350 -0.001 0.000 0.195 171 E C 0.742 177.331 176.600 -0.019 0.000 0.995 171 E CA 0.523 56.916 56.400 -0.011 0.000 0.836 171 E CB -0.125 29.567 29.700 -0.014 0.000 0.763 171 E HN 0.500 nan 8.360 nan 0.000 0.491 172 Q N 0.057 119.839 119.800 -0.030 0.000 2.260 172 Q HA 0.461 4.801 4.340 -0.001 0.000 0.238 172 Q C -0.674 175.310 176.000 -0.027 0.000 0.948 172 Q CA -0.653 55.131 55.803 -0.032 0.000 0.895 172 Q CB 1.604 30.315 28.738 -0.045 0.000 1.218 172 Q HN 0.055 nan 8.270 nan 0.000 0.470 173 A N 1.234 124.040 122.820 -0.023 0.000 2.304 173 A HA 0.418 4.737 4.320 -0.001 0.000 0.301 173 A C -0.398 177.172 177.584 -0.023 0.000 1.132 173 A CA -0.581 51.445 52.037 -0.019 0.000 0.819 173 A CB 0.778 19.769 19.000 -0.015 0.000 1.094 173 A HN 0.506 nan 8.150 nan 0.000 0.492 174 V N 4.184 124.085 119.914 -0.020 0.000 2.221 174 V HA 0.128 4.247 4.120 -0.001 0.000 0.258 174 V C 0.005 176.084 176.094 -0.025 0.000 1.179 174 V CA -0.451 61.835 62.300 -0.024 0.000 1.022 174 V CB -0.295 31.519 31.823 -0.016 0.000 1.228 174 V HN 0.866 nan 8.190 nan 0.000 0.487 175 E N 4.590 124.772 120.200 -0.031 0.000 2.422 175 E HA 0.195 4.545 4.350 -0.001 0.000 0.260 175 E C -2.275 174.300 176.600 -0.040 0.000 1.108 175 E CA -2.177 54.205 56.400 -0.030 0.000 0.943 175 E CB 0.154 29.836 29.700 -0.030 0.000 0.961 175 E HN 0.317 nan 8.360 nan 0.000 0.443 176 P HA 0.023 nan 4.420 nan 0.000 0.267 176 P C 0.738 177.994 177.300 -0.073 0.000 1.200 176 P CA 1.209 64.288 63.100 -0.034 0.000 0.772 176 P CB 0.447 32.140 31.700 -0.012 0.000 0.855 177 G N 1.417 110.151 108.800 -0.111 0.000 2.299 177 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.237 177 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.237 177 G C -0.003 174.684 174.900 -0.356 0.000 1.027 177 G CA -0.107 44.879 45.100 -0.190 0.000 0.619 177 G HN 0.525 nan 8.290 nan 0.000 0.513 178 D N 0.332 120.570 120.400 -0.269 0.000 2.344 178 D HA 0.567 5.207 4.640 -0.001 0.000 0.244 178 D C 0.351 176.431 176.300 -0.367 0.000 1.134 178 D CA -0.022 53.792 54.000 -0.309 0.000 0.930 178 D CB 0.293 41.021 40.800 -0.119 0.000 1.175 178 D HN 0.181 nan 8.370 nan 0.000 0.437 179 F N 0.481 120.462 119.950 0.051 0.000 2.404 179 F HA 0.393 4.920 4.527 -0.001 0.000 0.345 179 F C 0.729 176.549 175.800 0.032 0.000 1.110 179 F CA -0.630 57.421 58.000 0.086 0.000 1.130 179 F CB 0.732 39.806 39.000 0.123 0.000 1.129 179 F HN 0.340 nan 8.300 nan 0.000 0.500 180 C N 2.860 122.296 119.300 0.226 0.000 3.318 180 C HA 0.768 5.228 4.460 -0.001 0.000 0.329 180 C C -0.977 174.027 174.990 0.023 0.000 1.449 180 C CA -1.042 58.005 59.018 0.050 0.000 1.397 180 C CB 1.352 29.106 27.740 0.024 0.000 1.810 180 C HN 0.627 nan 8.230 nan 0.000 0.449 181 I N 1.506 122.008 120.570 -0.113 0.000 2.750 181 I HA 0.755 4.925 4.170 -0.001 0.000 0.308 181 I C 0.393 176.487 176.117 -0.039 0.000 1.016 181 I CA -0.250 60.942 61.300 -0.179 0.000 1.098 181 I CB 1.547 39.263 38.000 -0.474 0.000 1.279 181 I HN 1.197 nan 8.210 nan 0.000 0.454 182 A N 4.341 127.191 122.820 0.049 0.000 2.459 182 A HA 0.670 4.990 4.320 -0.001 0.000 0.296 182 A C -0.721 177.021 177.584 0.263 0.000 1.039 182 A CA -0.688 51.431 52.037 0.137 0.000 0.698 182 A CB 1.412 20.482 19.000 0.116 0.000 1.261 182 A HN 0.595 nan 8.150 nan 0.000 0.405 183 R N 1.763 122.415 120.500 0.254 0.000 2.298 183 R HA 0.566 4.906 4.340 -0.001 0.000 0.310 183 R C -1.357 175.022 176.300 0.132 0.000 1.068 183 R CA -0.258 55.981 56.100 0.233 0.000 0.957 183 R CB -0.140 30.258 30.300 0.164 0.000 1.003 183 R HN 0.604 nan 8.270 nan 0.000 0.454 184 L N 5.788 127.076 121.223 0.108 0.000 2.318 184 L HA 0.398 4.738 4.340 -0.001 0.000 0.277 184 L C 1.124 178.017 176.870 0.039 0.000 1.008 184 L CA -0.070 54.814 54.840 0.073 0.000 0.846 184 L CB 1.436 43.547 42.059 0.087 0.000 1.220 184 L HN 1.015 nan 8.230 nan 0.000 0.423 185 G N 2.991 111.808 108.800 0.027 0.000 2.660 185 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.321 185 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.321 185 G C 0.849 175.748 174.900 -0.002 0.000 1.246 185 G CA 0.226 45.334 45.100 0.012 0.000 1.000 185 G HN 0.895 nan 8.290 nan 0.000 0.550 186 G N 0.048 108.844 108.800 -0.007 0.000 3.270 186 G HA2 0.330 4.290 3.960 -0.001 0.000 0.207 186 G HA3 0.330 4.290 3.960 -0.001 0.000 0.207 186 G C 0.350 175.225 174.900 -0.043 0.000 1.249 186 G CA 1.442 46.530 45.100 -0.021 0.000 1.214 186 G HN 1.402 nan 8.290 nan 0.000 0.502 187 D N -0.560 119.808 120.400 -0.053 0.000 2.760 187 D HA -0.129 4.511 4.640 -0.001 0.000 0.244 187 D C 0.318 176.525 176.300 -0.155 0.000 1.096 187 D CA 1.389 55.320 54.000 -0.116 0.000 0.716 187 D CB -1.172 39.546 40.800 -0.135 0.000 1.075 187 D HN 0.853 nan 8.370 nan 0.000 0.434 188 E N -0.055 120.099 120.200 -0.076 0.000 2.185 188 E HA 0.480 4.830 4.350 -0.001 0.000 0.261 188 E C -0.339 176.318 176.600 0.094 0.000 0.879 188 E CA -0.869 55.512 56.400 -0.032 0.000 0.756 188 E CB 1.107 30.819 29.700 0.021 0.000 1.152 188 E HN 0.110 nan 8.360 nan 0.000 0.416 189 F N 1.774 121.758 119.950 0.057 0.000 2.535 189 F HA 0.199 4.726 4.527 -0.001 0.000 0.332 189 F C 0.904 176.754 175.800 0.084 0.000 1.208 189 F CA 0.274 58.315 58.000 0.068 0.000 1.330 189 F CB 1.504 40.546 39.000 0.069 0.000 1.167 189 F HN 0.441 nan 8.300 nan 0.000 0.597 190 T N 3.294 118.029 114.554 0.301 0.000 3.105 190 T HA 0.251 4.600 4.350 -0.001 0.000 0.321 190 T C -1.594 173.230 174.700 0.206 0.000 1.135 190 T CA -0.534 61.699 62.100 0.220 0.000 1.053 190 T CB 0.692 69.673 68.868 0.189 0.000 1.133 190 T HN 0.451 nan 8.240 nan 0.000 0.463 191 F N 5.856 125.812 119.950 0.010 0.000 2.361 191 F HA 0.669 5.196 4.527 -0.001 0.000 0.364 191 F C -0.185 175.621 175.800 0.010 0.000 1.117 191 F CA -0.645 57.326 58.000 -0.048 0.000 1.071 191 F CB 0.256 39.194 39.000 -0.103 0.000 1.188 191 F HN 0.285 nan 8.300 nan 0.000 0.464 192 K N 4.486 125.068 120.400 0.305 0.000 2.556 192 K HA 0.257 4.577 4.320 -0.001 0.000 0.289 192 K C -1.649 175.084 176.600 0.222 0.000 1.040 192 K CA -1.060 55.299 56.287 0.120 0.000 0.894 192 K CB 2.175 34.748 32.500 0.122 0.000 1.547 192 K HN 0.550 nan 8.250 nan 0.000 0.417 193 K N 1.265 121.771 120.400 0.175 0.000 2.130 193 K HA 0.342 4.662 4.320 -0.001 0.000 0.268 193 K C -0.794 175.828 176.600 0.037 0.000 0.983 193 K CA -0.685 55.656 56.287 0.089 0.000 0.893 193 K CB 0.852 33.377 32.500 0.043 0.000 1.066 193 K HN 0.350 nan 8.250 nan 0.000 0.450 194 L N 7.387 128.599 121.223 -0.019 0.000 2.282 194 L HA 0.331 4.671 4.340 -0.001 0.000 0.287 194 L C -0.452 176.425 176.870 0.012 0.000 1.075 194 L CA -0.115 54.736 54.840 0.017 0.000 0.839 194 L CB 0.062 42.124 42.059 0.004 0.000 1.219 194 L HN 0.548 nan 8.230 nan 0.000 0.434 195 I N 1.699 122.311 120.570 0.071 0.000 2.947 195 I HA 0.664 4.834 4.170 -0.001 0.000 0.314 195 I C -0.350 175.863 176.117 0.159 0.000 1.028 195 I CA -0.976 60.367 61.300 0.072 0.000 1.077 195 I CB 1.561 39.581 38.000 0.032 0.000 1.274 195 I HN 0.381 nan 8.210 nan 0.000 0.485 196 R N 2.525 123.102 120.500 0.129 0.000 2.472 196 R HA 0.337 4.677 4.340 -0.001 0.000 0.294 196 R C -1.778 174.620 176.300 0.164 0.000 1.243 196 R CA -0.472 55.725 56.100 0.162 0.000 1.023 196 R CB 0.964 31.312 30.300 0.079 0.000 1.157 196 R HN 0.766 nan 8.270 nan 0.000 0.530 197 D N 0.145 120.731 120.400 0.310 0.000 2.425 197 D HA 0.229 4.869 4.640 -0.001 0.000 0.240 197 D C -0.479 175.997 176.300 0.293 0.000 1.080 197 D CA -0.143 53.984 54.000 0.212 0.000 0.836 197 D CB 0.895 41.691 40.800 -0.007 0.000 1.125 197 D HN 0.401 nan 8.370 nan 0.000 0.525 198 S N 2.731 118.520 115.700 0.149 0.000 3.884 198 S HA -0.054 4.415 4.470 -0.001 0.000 0.374 198 S C 1.148 175.802 174.600 0.089 0.000 0.971 198 S CA 0.525 58.793 58.200 0.113 0.000 1.152 198 S CB -1.733 61.548 63.200 0.136 0.000 0.877 198 S HN 1.335 nan 8.310 nan 0.000 0.491 199 G N -0.150 108.692 108.800 0.069 0.000 2.337 199 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.290 199 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.290 199 G C -0.244 174.661 174.900 0.008 0.000 1.003 199 G CA 1.196 46.317 45.100 0.035 0.000 0.825 199 G HN 0.941 nan 8.290 nan 0.000 0.509 200 Q N -0.886 118.933 119.800 0.031 0.000 2.365 200 Q HA 0.635 4.975 4.340 -0.001 0.000 0.269 200 Q C -0.487 175.425 176.000 -0.147 0.000 1.061 200 Q CA -0.805 54.911 55.803 -0.145 0.000 0.816 200 Q CB 2.214 30.769 28.738 -0.305 0.000 1.325 200 Q HN 0.257 nan 8.270 nan 0.000 0.446 201 V N 6.053 125.813 119.914 -0.256 0.000 2.304 201 V HA 0.410 4.530 4.120 -0.001 0.000 0.269 201 V C -0.732 175.252 176.094 -0.182 0.000 1.036 201 V CA -0.161 62.074 62.300 -0.108 0.000 0.840 201 V CB -0.478 31.307 31.823 -0.063 0.000 1.036 201 V HN 0.647 nan 8.190 nan 0.000 0.466 202 F N 4.400 124.357 119.950 0.012 0.000 2.461 202 F HA 0.651 5.178 4.527 -0.000 0.000 0.337 202 F C 0.210 176.025 175.800 0.026 0.000 1.079 202 F CA -1.258 56.755 58.000 0.021 0.000 1.032 202 F CB 1.014 40.026 39.000 0.021 0.000 1.327 202 F HN 0.117 nan 8.300 nan 0.000 0.491 203 L N 1.579 122.968 121.223 0.275 0.000 2.353 203 L HA 0.398 4.737 4.340 -0.001 0.000 0.270 203 L C -0.702 176.259 176.870 0.152 0.000 1.003 203 L CA -0.413 54.530 54.840 0.172 0.000 0.862 203 L CB 1.357 43.503 42.059 0.146 0.000 1.221 203 L HN 0.567 nan 8.230 nan 0.000 0.430 204 Q N 5.935 125.801 119.800 0.111 0.000 2.290 204 Q HA 0.454 4.794 4.340 -0.001 0.000 0.259 204 Q C -2.418 173.620 176.000 0.064 0.000 0.941 204 Q CA -1.711 54.132 55.803 0.066 0.000 0.912 204 Q CB 2.158 30.908 28.738 0.021 0.000 1.244 204 Q HN 0.247 nan 8.270 nan 0.000 0.441 205 P HA 0.093 nan 4.420 nan 0.000 0.281 205 P C -0.032 177.267 177.300 -0.002 0.000 1.249 205 P CA -0.194 62.914 63.100 0.012 0.000 0.810 205 P CB 1.249 32.979 31.700 0.050 0.000 1.008 206 L N 0.150 121.344 121.223 -0.049 0.000 2.418 206 L HA 0.084 4.424 4.340 -0.001 0.000 0.218 206 L C 1.305 178.138 176.870 -0.061 0.000 1.125 206 L CA 0.563 55.384 54.840 -0.031 0.000 0.835 206 L CB -0.459 41.572 42.059 -0.046 0.000 0.953 206 L HN 0.440 nan 8.230 nan 0.000 0.454 207 N N 0.811 119.446 118.700 -0.109 0.000 2.437 207 N HA 0.114 4.854 4.740 -0.001 0.000 0.243 207 N C -1.891 173.631 175.510 0.019 0.000 1.041 207 N CA -1.803 51.194 53.050 -0.090 0.000 0.940 207 N CB 1.658 39.996 38.487 -0.249 0.000 1.133 207 N HN -0.174 nan 8.380 nan 0.000 0.506 208 P HA -0.154 nan 4.420 nan 0.000 0.218 208 P C 0.810 178.167 177.300 0.094 0.000 1.146 208 P CA 1.342 64.471 63.100 0.049 0.000 0.820 208 P CB 0.354 32.070 31.700 0.027 0.000 0.778 209 Q N -2.405 117.484 119.800 0.148 0.000 2.224 209 Q HA -0.126 4.213 4.340 -0.001 0.000 0.203 209 Q C 0.083 176.225 176.000 0.237 0.000 0.970 209 Q CA 0.769 56.685 55.803 0.189 0.000 0.865 209 Q CB -0.255 28.623 28.738 0.234 0.000 0.922 209 Q HN 0.341 nan 8.270 nan 0.000 0.445 210 Y N 1.757 122.061 120.300 0.006 0.000 2.316 210 Y HA 0.175 4.724 4.550 -0.001 0.000 0.331 210 Y C -1.742 174.165 175.900 0.013 0.000 1.083 210 Y CA -3.487 54.620 58.100 0.012 0.000 1.206 210 Y CB 0.139 38.607 38.460 0.013 0.000 1.195 210 Y HN 0.067 nan 8.280 nan 0.000 0.497 211 P HA -0.004 nan 4.420 nan 0.000 0.268 211 P C -0.381 176.975 177.300 0.093 0.000 1.208 211 P CA -0.187 62.953 63.100 0.066 0.000 0.777 211 P CB 1.022 32.739 31.700 0.028 0.000 0.875 212 M N 2.689 122.331 119.600 0.071 0.000 2.288 212 M HA 0.434 4.914 4.480 -0.001 0.000 0.334 212 M C -0.124 176.259 176.300 0.139 0.000 1.150 212 M CA -0.575 54.776 55.300 0.085 0.000 1.118 212 M CB 0.536 33.143 32.600 0.011 0.000 1.501 212 M HN 0.374 nan 8.290 nan 0.000 0.462 213 I N 5.285 125.970 120.570 0.191 0.000 2.619 213 I HA 0.657 4.826 4.170 -0.001 0.000 0.292 213 I C -2.664 173.597 176.117 0.241 0.000 1.100 213 I CA -2.277 59.136 61.300 0.189 0.000 1.043 213 I CB 2.819 40.899 38.000 0.133 0.000 1.239 213 I HN 0.509 nan 8.210 nan 0.000 0.420 214 P HA 0.160 nan 4.420 nan 0.000 0.288 214 P C -1.084 176.192 177.300 -0.041 0.000 1.267 214 P CA -0.406 62.668 63.100 -0.044 0.000 0.815 214 P CB 1.595 33.210 31.700 -0.141 0.000 0.989 215 c N 5.302 123.850 118.600 -0.087 0.000 2.184 215 c HA 0.340 4.910 4.570 -0.001 0.000 0.328 215 c C 0.644 174.695 174.090 -0.066 0.000 1.081 215 c CA -0.328 55.980 56.329 -0.037 0.000 1.533 215 c CB -2.071 40.438 42.510 -0.002 0.000 1.905 215 c HN 0.507 nan 8.230 nan 0.000 0.439 216 N N 1.998 120.666 118.700 -0.053 0.000 1.968 216 N HA 0.134 4.874 4.740 -0.001 0.000 0.151 216 N C 1.229 176.723 175.510 -0.026 0.000 1.344 216 N CA -0.258 52.760 53.050 -0.053 0.000 1.057 216 N CB -0.569 37.881 38.487 -0.062 0.000 1.232 216 N HN 0.632 nan 8.380 nan 0.000 0.355 217 E N 1.688 121.875 120.200 -0.021 0.000 1.984 217 E HA -0.080 4.270 4.350 -0.001 0.000 0.203 217 E C 1.217 177.817 176.600 -0.001 0.000 0.998 217 E CA 1.958 58.351 56.400 -0.011 0.000 0.865 217 E CB -0.601 29.093 29.700 -0.010 0.000 0.806 217 E HN 0.425 nan 8.360 nan 0.000 0.504 218 S N -0.973 114.729 115.700 0.003 0.000 2.795 218 S HA -0.036 4.433 4.470 -0.001 0.000 0.236 218 S C 0.572 175.185 174.600 0.021 0.000 0.973 218 S CA 0.224 58.431 58.200 0.010 0.000 0.982 218 S CB -1.299 61.907 63.200 0.011 0.000 0.786 218 S HN 0.351 nan 8.310 nan 0.000 0.538 219 c N 2.696 121.308 118.600 0.019 0.000 2.364 219 c HA 0.796 5.366 4.570 -0.001 0.000 0.324 219 c C -0.168 173.941 174.090 0.033 0.000 1.234 219 c CA -0.335 56.014 56.329 0.033 0.000 1.417 219 c CB 0.585 43.112 42.510 0.029 0.000 2.101 219 c HN 0.585 nan 8.230 nan 0.000 0.466 220 S N 5.144 120.874 115.700 0.051 0.000 2.538 220 S HA 0.730 5.200 4.470 -0.001 0.000 0.288 220 S C -0.800 173.840 174.600 0.068 0.000 1.108 220 S CA -0.631 57.599 58.200 0.049 0.000 0.971 220 S CB 1.181 64.409 63.200 0.047 0.000 1.041 220 S HN 0.783 nan 8.310 nan 0.000 0.483 221 V N 2.669 122.613 119.914 0.050 0.000 2.924 221 V HA 0.177 4.297 4.120 -0.001 0.000 0.305 221 V C 0.742 176.873 176.094 0.061 0.000 1.073 221 V CA -0.128 62.201 62.300 0.048 0.000 1.098 221 V CB 1.397 33.236 31.823 0.026 0.000 1.000 221 V HN 0.905 nan 8.190 nan 0.000 0.484 222 V N 1.598 121.544 119.914 0.053 0.000 3.432 222 V HA 0.620 4.740 4.120 -0.001 0.000 0.298 222 V C 0.599 176.717 176.094 0.039 0.000 1.464 222 V CA 0.793 63.142 62.300 0.082 0.000 1.046 222 V CB -0.108 31.803 31.823 0.146 0.000 0.887 222 V HN 1.236 nan 8.190 nan 0.000 0.441 223 G N 0.498 109.290 108.800 -0.013 0.000 2.369 223 G HA2 0.179 4.138 3.960 -0.001 0.000 0.307 223 G HA3 0.179 4.138 3.960 -0.001 0.000 0.307 223 G C -1.392 173.453 174.900 -0.090 0.000 1.327 223 G CA -0.661 44.412 45.100 -0.046 0.000 0.963 223 G HN 0.142 nan 8.290 nan 0.000 0.590 224 K N -0.230 120.107 120.400 -0.105 0.000 2.138 224 K HA 0.675 4.995 4.320 -0.001 0.000 0.263 224 K C -0.253 176.243 176.600 -0.173 0.000 0.965 224 K CA -0.720 55.504 56.287 -0.104 0.000 0.868 224 K CB 1.773 34.231 32.500 -0.070 0.000 1.083 224 K HN 0.397 nan 8.250 nan 0.000 0.443 225 V N 6.865 126.695 119.914 -0.140 0.000 2.408 225 V HA 0.098 4.218 4.120 -0.001 0.000 0.267 225 V C 1.011 177.038 176.094 -0.112 0.000 1.047 225 V CA -0.120 62.052 62.300 -0.213 0.000 0.937 225 V CB 0.450 32.160 31.823 -0.188 0.000 0.999 225 V HN 0.795 nan 8.190 nan 0.000 0.472 226 I N 2.000 122.462 120.570 -0.181 0.000 4.070 226 I HA 0.770 4.939 4.170 -0.001 0.000 0.328 226 I C 0.644 176.717 176.117 -0.074 0.000 1.298 226 I CA 0.116 61.351 61.300 -0.109 0.000 1.173 226 I CB 0.497 38.410 38.000 -0.144 0.000 1.051 226 I HN 0.523 nan 8.210 nan 0.000 0.409 227 A N 0.291 123.043 122.820 -0.113 0.000 2.594 227 A HA 0.747 5.066 4.320 -0.001 0.000 0.296 227 A C -0.971 176.680 177.584 0.112 0.000 1.056 227 A CA -0.314 51.736 52.037 0.022 0.000 0.693 227 A CB 1.543 20.562 19.000 0.032 0.000 1.278 227 A HN 0.101 nan 8.150 nan 0.000 0.408 228 S N 0.056 115.893 115.700 0.229 0.000 2.564 228 S HA 0.848 5.317 4.470 -0.001 0.000 0.274 228 S C -1.197 173.513 174.600 0.183 0.000 1.124 228 S CA 0.043 58.383 58.200 0.232 0.000 0.869 228 S CB 1.384 64.733 63.200 0.248 0.000 1.105 228 S HN 1.444 nan 8.310 nan 0.000 0.472 229 Q N 1.164 120.981 119.800 0.028 0.000 2.829 229 Q HA 0.393 4.732 4.340 -0.001 0.000 0.296 229 Q C -1.978 173.908 176.000 -0.190 0.000 0.893 229 Q CA -0.999 54.800 55.803 -0.007 0.000 0.772 229 Q CB 0.370 29.130 28.738 0.037 0.000 1.489 229 Q HN 0.578 nan 8.270 nan 0.000 0.420 230 W N 2.060 123.396 121.300 0.061 0.000 2.316 230 W HA 0.454 5.114 4.660 -0.000 0.000 0.321 230 W C -2.010 174.495 176.519 -0.023 0.000 1.203 230 W CA -1.246 56.110 57.345 0.017 0.000 1.214 230 W CB 0.497 29.979 29.460 0.036 0.000 1.169 230 W HN 0.418 nan 8.180 nan 0.000 0.561 231 P HA -0.072 nan 4.420 nan 0.000 0.269 231 P C 0.403 177.759 177.300 0.093 0.000 1.209 231 P CA 0.251 63.353 63.100 0.004 0.000 0.776 231 P CB 1.054 32.736 31.700 -0.030 0.000 0.876 232 E N 1.495 121.746 120.200 0.084 0.000 2.130 232 E HA -0.256 4.093 4.350 -0.001 0.000 0.196 232 E C 1.118 177.792 176.600 0.122 0.000 0.998 232 E CA 1.488 57.988 56.400 0.166 0.000 0.806 232 E CB -0.043 29.707 29.700 0.085 0.000 0.738 232 E HN 0.405 nan 8.360 nan 0.000 0.459 233 E N -0.318 119.901 120.200 0.031 0.000 2.331 233 E HA -0.146 4.203 4.350 -0.001 0.000 0.199 233 E C 1.846 178.397 176.600 -0.081 0.000 1.008 233 E CA 1.506 57.903 56.400 -0.006 0.000 0.843 233 E CB -0.244 29.449 29.700 -0.012 0.000 0.761 233 E HN 0.279 nan 8.360 nan 0.000 0.507 234 T N -0.066 114.365 114.554 -0.204 0.000 2.833 234 T HA -0.118 4.231 4.350 -0.001 0.000 0.269 234 T C 1.086 175.407 174.700 -0.631 0.000 1.054 234 T CA 1.026 62.828 62.100 -0.496 0.000 1.135 234 T CB -0.269 68.094 68.868 -0.841 0.000 0.869 234 T HN 0.209 nan 8.240 nan 0.000 0.466 235 F N 1.100 121.040 119.950 -0.017 0.000 2.776 235 F HA 0.455 4.981 4.527 -0.001 0.000 0.300 235 F C 1.673 177.458 175.800 -0.025 0.000 1.116 235 F CA 0.021 58.001 58.000 -0.033 0.000 1.375 235 F CB -0.027 38.957 39.000 -0.027 0.000 1.109 235 F HN 0.357 nan 8.300 nan 0.000 0.585 236 G N 0.000 108.851 108.800 0.085 0.000 5.446 236 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 236 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 236 G CA 0.000 45.133 45.100 0.055 0.000 0.502 236 G HN 0.000 nan 8.290 nan 0.000 0.925