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 2egn_1_A DATA FIRST_RESID 96 DATA SEQUENCE QQRKVLTLEK GDNQTFGFEI QTYGXXXXXX XXXXXVTFVA RVHESSPAQL DATA SEQUENCE AGLTPGDTIA SVNGLNVEGI RHREIVDIIK ASGNVLRLET LYGT 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 96 Q HA 0.000 nan 4.340 nan 0.000 0.214 96 Q C 0.000 176.002 176.000 0.003 0.000 1.003 96 Q CA 0.000 55.764 55.803 -0.065 0.000 1.022 96 Q CB 0.000 nan 28.738 nan 0.000 1.108 97 Q N -0.676 119.126 119.800 0.003 0.000 2.763 97 Q HA 0.703 5.043 4.340 -0.000 0.000 0.248 97 Q C 1.561 177.580 176.000 0.031 0.000 1.149 97 Q CA 2.469 58.283 55.803 0.017 0.000 0.781 97 Q CB -1.262 27.480 28.738 0.007 0.000 4.267 97 Q HN 2.061 nan 8.270 nan 0.000 0.430 98 R N -0.023 120.490 120.500 0.022 0.000 3.228 98 R HA 0.628 4.968 4.340 -0.000 0.000 0.219 98 R C 0.513 176.824 176.300 0.019 0.000 1.071 98 R CA 0.957 57.071 56.100 0.023 0.000 1.103 98 R CB -0.374 29.935 30.300 0.014 0.000 0.854 98 R HN 0.980 nan 8.270 nan 0.000 0.479 99 K N -1.028 119.378 120.400 0.011 0.000 2.560 99 K HA 0.357 4.677 4.320 -0.000 0.000 0.276 99 K C -2.164 174.430 176.600 -0.009 0.000 1.025 99 K CA -0.371 55.918 56.287 0.003 0.000 0.974 99 K CB 1.633 34.139 32.500 0.009 0.000 1.347 99 K HN 0.383 nan 8.250 nan 0.000 0.447 100 V N 5.492 125.399 119.914 -0.012 0.000 2.581 100 V HA 0.710 4.830 4.120 -0.000 0.000 0.303 100 V C -0.515 175.564 176.094 -0.025 0.000 1.041 100 V CA -0.686 61.602 62.300 -0.019 0.000 0.907 100 V CB 1.327 33.142 31.823 -0.013 0.000 0.994 100 V HN 0.689 nan 8.190 nan 0.000 0.442 101 L N 1.832 123.032 121.223 -0.037 0.000 2.622 101 L HA 0.881 5.221 4.340 -0.000 0.000 0.258 101 L C -0.745 176.097 176.870 -0.047 0.000 0.996 101 L CA -0.614 54.201 54.840 -0.041 0.000 0.858 101 L CB 2.405 44.431 42.059 -0.056 0.000 1.449 101 L HN 0.437 nan 8.230 nan 0.000 0.411 102 T N 2.004 116.539 114.554 -0.031 0.000 2.841 102 T HA 0.744 5.094 4.350 -0.000 0.000 0.285 102 T C -0.703 173.998 174.700 0.001 0.000 0.991 102 T CA -0.391 61.696 62.100 -0.022 0.000 0.966 102 T CB 1.553 70.421 68.868 0.001 0.000 0.962 102 T HN 0.354 nan 8.240 nan 0.000 0.438 103 L N 3.547 124.766 121.223 -0.005 0.000 2.322 103 L HA 0.559 4.899 4.340 -0.000 0.000 0.279 103 L C 0.328 177.339 176.870 0.235 0.000 1.036 103 L CA -0.398 54.500 54.840 0.096 0.000 0.807 103 L CB 1.084 43.173 42.059 0.051 0.000 1.226 103 L HN 0.647 nan 8.230 nan 0.000 0.433 104 E N 2.735 123.093 120.200 0.263 0.000 2.260 104 E HA 0.490 4.840 4.350 -0.000 0.000 0.266 104 E C -1.399 175.304 176.600 0.171 0.000 0.887 104 E CA -0.928 55.607 56.400 0.224 0.000 0.777 104 E CB 2.219 31.989 29.700 0.118 0.000 1.205 104 E HN 0.585 nan 8.360 nan 0.000 0.414 105 K N 0.804 121.248 120.400 0.073 0.000 2.316 105 K HA 0.712 5.032 4.320 -0.000 0.000 0.234 105 K C 0.248 176.790 176.600 -0.097 0.000 1.054 105 K CA -0.895 55.338 56.287 -0.090 0.000 0.879 105 K CB 1.348 33.594 32.500 -0.423 0.000 1.252 105 K HN 0.407 nan 8.250 nan 0.000 0.471 106 G N -0.148 108.585 108.800 -0.112 0.000 2.599 106 G HA2 0.036 3.995 3.960 -0.000 0.000 0.264 106 G HA3 0.036 3.995 3.960 -0.000 0.000 0.264 106 G C -0.330 174.503 174.900 -0.113 0.000 1.200 106 G CA -0.343 44.706 45.100 -0.085 0.000 0.896 106 G HN 0.828 nan 8.290 nan 0.000 0.536 107 D N -1.415 118.938 120.400 -0.080 0.000 2.269 107 D HA -0.077 4.563 4.640 -0.000 0.000 0.208 107 D C 1.721 177.968 176.300 -0.089 0.000 0.963 107 D CA 1.229 55.181 54.000 -0.080 0.000 0.864 107 D CB 0.105 40.874 40.800 -0.051 0.000 0.936 107 D HN 0.630 nan 8.370 nan 0.000 0.505 108 N N -0.794 117.853 118.700 -0.087 0.000 2.241 108 N HA 0.005 4.745 4.740 -0.000 0.000 0.238 108 N C -0.077 175.374 175.510 -0.099 0.000 1.244 108 N CA -0.363 52.637 53.050 -0.083 0.000 0.880 108 N CB 0.416 38.867 38.487 -0.059 0.000 1.179 108 N HN 0.143 nan 8.380 nan 0.000 0.513 109 Q N 0.842 120.565 119.800 -0.129 0.000 2.385 109 Q HA 0.443 4.783 4.340 -0.000 0.000 0.262 109 Q C -0.669 175.208 176.000 -0.206 0.000 1.050 109 Q CA -0.694 55.026 55.803 -0.138 0.000 0.903 109 Q CB 1.370 30.039 28.738 -0.115 0.000 1.325 109 Q HN 0.087 nan 8.270 nan 0.000 0.485 110 T N -2.532 111.908 114.554 -0.190 0.000 2.936 110 T HA 0.394 4.744 4.350 -0.000 0.000 0.282 110 T C 0.347 174.937 174.700 -0.183 0.000 1.003 110 T CA -0.643 61.329 62.100 -0.214 0.000 1.005 110 T CB 0.383 69.162 68.868 -0.148 0.000 1.097 110 T HN 0.490 nan 8.240 nan 0.000 0.532 111 F N 0.850 120.807 119.950 0.012 0.000 2.407 111 F HA 0.303 4.830 4.527 -0.000 0.000 0.299 111 F C 2.180 178.107 175.800 0.211 0.000 1.097 111 F CA 0.775 58.858 58.000 0.139 0.000 1.422 111 F CB -0.663 38.496 39.000 0.266 0.000 1.067 111 F HN 1.052 nan 8.300 nan 0.000 0.539 112 G N 0.581 109.544 108.800 0.271 0.000 2.255 112 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.239 112 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.239 112 G C -0.312 174.924 174.900 0.560 0.000 1.083 112 G CA -0.017 45.243 45.100 0.267 0.000 0.826 112 G HN 0.474 nan 8.290 nan 0.000 0.493 113 F N -2.057 118.048 119.950 0.258 0.000 2.678 113 F HA 0.842 5.369 4.527 -0.000 0.000 0.308 113 F C -0.650 175.256 175.800 0.177 0.000 1.118 113 F CA -1.877 56.257 58.000 0.224 0.000 0.959 113 F CB 0.992 40.080 39.000 0.146 0.000 1.305 113 F HN 0.086 nan 8.300 nan 0.000 0.443 114 E N 2.932 123.284 120.200 0.254 0.000 2.227 114 E HA 0.748 5.098 4.350 -0.000 0.000 0.268 114 E C -0.959 175.758 176.600 0.194 0.000 0.907 114 E CA -1.114 55.357 56.400 0.119 0.000 0.786 114 E CB 3.157 32.932 29.700 0.125 0.000 1.191 114 E HN 0.733 nan 8.360 nan 0.000 0.411 115 I N -1.744 118.900 120.570 0.122 0.000 2.934 115 I HA 0.530 4.700 4.170 -0.000 0.000 0.306 115 I C -0.915 175.218 176.117 0.028 0.000 1.110 115 I CA -0.948 60.421 61.300 0.116 0.000 1.019 115 I CB 2.009 40.101 38.000 0.152 0.000 1.227 115 I HN 0.373 nan 8.210 nan 0.000 0.434 116 Q N 1.860 121.508 119.800 -0.254 0.000 2.421 116 Q HA 0.617 4.957 4.340 -0.000 0.000 0.280 116 Q C -1.439 174.163 176.000 -0.664 0.000 1.085 116 Q CA -0.914 54.611 55.803 -0.463 0.000 0.807 116 Q CB 3.094 31.680 28.738 -0.253 0.000 1.405 116 Q HN 0.754 nan 8.270 nan 0.000 0.419 117 T N 1.292 115.448 114.554 -0.664 0.000 2.881 117 T HA 0.610 4.960 4.350 -0.000 0.000 0.290 117 T C -1.454 172.925 174.700 -0.535 0.000 1.000 117 T CA -0.527 61.322 62.100 -0.418 0.000 0.978 117 T CB 0.569 69.309 68.868 -0.212 0.000 0.997 117 T HN 0.303 nan 8.240 nan 0.000 0.443 118 Y N 0.483 120.753 120.300 -0.050 0.000 2.570 118 Y HA 0.840 5.390 4.550 -0.000 0.000 0.345 118 Y C 0.715 176.634 175.900 0.031 0.000 1.014 118 Y CA -0.492 57.622 58.100 0.023 0.000 1.063 118 Y CB 2.674 41.203 38.460 0.115 0.000 1.272 118 Y HN 1.068 nan 8.280 nan 0.000 0.477 132 T N 6.725 121.333 114.554 0.091 0.000 2.841 132 T HA 0.858 5.208 4.350 -0.000 0.000 0.285 132 T C -1.038 173.670 174.700 0.012 0.000 0.991 132 T CA -0.112 61.956 62.100 -0.053 0.000 0.966 132 T CB 0.941 69.812 68.868 0.004 0.000 0.962 132 T HN 0.927 nan 8.240 nan 0.000 0.438 133 F N 0.268 120.293 119.950 0.125 0.000 2.629 133 F HA 0.803 5.330 4.527 -0.000 0.000 0.316 133 F C -0.796 175.079 175.800 0.125 0.000 1.081 133 F CA -1.755 56.298 58.000 0.090 0.000 0.954 133 F CB 0.417 39.440 39.000 0.038 0.000 1.337 133 F HN 0.174 nan 8.300 nan 0.000 0.474 134 V N 2.469 122.599 119.914 0.359 0.000 2.421 134 V HA 0.382 4.502 4.120 -0.000 0.000 0.271 134 V C 0.954 177.247 176.094 0.332 0.000 1.031 134 V CA 0.519 62.998 62.300 0.299 0.000 1.032 134 V CB -0.066 31.867 31.823 0.183 0.000 1.009 134 V HN 1.098 nan 8.190 nan 0.000 0.477 135 A N 5.343 128.338 122.820 0.292 0.000 1.984 135 A HA 0.210 4.530 4.320 -0.000 0.000 0.214 135 A C 1.167 178.845 177.584 0.156 0.000 1.173 135 A CA 0.626 52.813 52.037 0.250 0.000 0.673 135 A CB 0.171 19.299 19.000 0.214 0.000 0.830 135 A HN 0.719 nan 8.150 nan 0.000 0.453 136 R N -1.616 118.977 120.500 0.155 0.000 2.680 136 R HA 0.539 4.879 4.340 -0.000 0.000 0.269 136 R C -2.470 173.911 176.300 0.133 0.000 1.026 136 R CA -0.388 55.761 56.100 0.082 0.000 0.889 136 R CB 1.935 32.233 30.300 -0.003 0.000 1.241 136 R HN -0.003 nan 8.270 nan 0.000 0.463 137 V N 3.407 123.361 119.914 0.067 0.000 2.488 137 V HA 0.312 4.432 4.120 -0.000 0.000 0.293 137 V C -0.906 175.233 176.094 0.074 0.000 1.027 137 V CA -0.919 61.467 62.300 0.143 0.000 0.862 137 V CB 1.337 33.223 31.823 0.106 0.000 1.008 137 V HN 0.795 nan 8.190 nan 0.000 0.428 138 H N 1.873 121.019 119.070 0.127 0.000 2.732 138 H HA 0.241 4.797 4.556 -0.000 0.000 0.351 138 H C 0.418 175.793 175.328 0.079 0.000 1.090 138 H CA 0.162 56.265 56.048 0.092 0.000 1.431 138 H CB 0.649 30.463 29.762 0.087 0.000 1.447 138 H HN 0.719 nan 8.280 nan 0.000 0.582 139 E N 1.465 121.761 120.200 0.160 0.000 2.392 139 E HA 0.020 4.370 4.350 -0.000 0.000 0.264 139 E C 0.114 176.779 176.600 0.107 0.000 1.024 139 E CA 0.684 57.148 56.400 0.107 0.000 0.903 139 E CB 0.362 30.105 29.700 0.073 0.000 0.963 139 E HN 0.887 nan 8.360 nan 0.000 0.432 140 S N 0.906 116.656 115.700 0.083 0.000 3.084 140 S HA -0.254 4.216 4.470 -0.000 0.000 0.277 140 S C 0.100 174.747 174.600 0.078 0.000 1.295 140 S CA 1.010 59.251 58.200 0.069 0.000 1.170 140 S CB -2.710 60.523 63.200 0.055 0.000 1.412 140 S HN 0.760 nan 8.310 nan 0.000 0.669 141 S N 0.717 116.483 115.700 0.110 0.000 2.652 141 S HA 0.695 5.165 4.470 -0.000 0.000 0.270 141 S C -1.328 173.352 174.600 0.132 0.000 1.243 141 S CA -0.998 57.276 58.200 0.124 0.000 0.999 141 S CB 1.087 64.397 63.200 0.184 0.000 0.973 141 S HN 0.081 nan 8.310 nan 0.000 0.544 142 P HA -0.077 nan 4.420 nan 0.000 0.216 142 P C 1.533 178.928 177.300 0.159 0.000 1.150 142 P CA 1.949 65.152 63.100 0.173 0.000 0.843 142 P CB -0.216 31.644 31.700 0.268 0.000 0.787 143 A N -0.273 122.667 122.820 0.200 0.000 1.858 143 A HA -0.281 4.039 4.320 -0.000 0.000 0.216 143 A C 2.416 180.028 177.584 0.046 0.000 1.190 143 A CA 1.907 53.999 52.037 0.093 0.000 0.617 143 A CB -1.480 17.616 19.000 0.161 0.000 0.827 143 A HN 0.196 nan 8.150 nan 0.000 0.443 144 Q N -0.255 119.597 119.800 0.087 0.000 2.020 144 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 144 Q C 2.018 178.043 176.000 0.042 0.000 0.982 144 Q CA 1.686 57.525 55.803 0.060 0.000 0.838 144 Q CB -0.308 28.475 28.738 0.075 0.000 0.899 144 Q HN 0.649 nan 8.270 nan 0.000 0.423 145 L N 0.472 121.727 121.223 0.053 0.000 2.189 145 L HA -0.182 4.158 4.340 -0.000 0.000 0.214 145 L C 2.464 179.352 176.870 0.029 0.000 1.097 145 L CA 0.937 55.802 54.840 0.041 0.000 0.764 145 L CB -0.573 41.515 42.059 0.048 0.000 0.900 145 L HN 0.316 nan 8.230 nan 0.000 0.436 146 A N -0.599 122.237 122.820 0.026 0.000 2.067 146 A HA 0.240 4.560 4.320 -0.000 0.000 0.217 146 A C 1.849 179.427 177.584 -0.010 0.000 1.156 146 A CA 1.097 53.138 52.037 0.007 0.000 0.683 146 A CB -0.195 18.802 19.000 -0.004 0.000 0.808 146 A HN 0.522 nan 8.150 nan 0.000 0.455 147 G N -2.240 106.555 108.800 -0.010 0.000 2.175 147 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.182 147 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.182 147 G C -0.039 174.845 174.900 -0.027 0.000 1.003 147 G CA 0.002 45.094 45.100 -0.013 0.000 0.666 147 G HN 0.592 nan 8.290 nan 0.000 0.506 148 L N 2.148 123.338 121.223 -0.055 0.000 2.456 148 L HA 0.675 5.014 4.340 -0.000 0.000 0.272 148 L C 0.328 177.179 176.870 -0.032 0.000 1.189 148 L CA 0.948 55.733 54.840 -0.091 0.000 0.846 148 L CB 1.042 42.976 42.059 -0.209 0.000 1.111 148 L HN 0.143 nan 8.230 nan 0.000 0.475 149 T N 5.571 120.118 114.554 -0.013 0.000 2.916 149 T HA 0.423 4.773 4.350 -0.000 0.000 0.298 149 T C -2.647 172.079 174.700 0.043 0.000 1.031 149 T CA -1.032 61.084 62.100 0.027 0.000 0.993 149 T CB 1.920 70.817 68.868 0.048 0.000 1.045 149 T HN 0.350 nan 8.240 nan 0.000 0.454 150 P HA 0.278 nan 4.420 nan 0.000 0.265 150 P C 0.997 178.325 177.300 0.047 0.000 1.193 150 P CA 1.124 64.265 63.100 0.068 0.000 0.765 150 P CB 0.432 32.166 31.700 0.057 0.000 0.823 151 G N 2.008 110.827 108.800 0.031 0.000 2.259 151 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 151 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 151 G C 0.011 174.847 174.900 -0.108 0.000 1.001 151 G CA -0.414 44.634 45.100 -0.087 0.000 0.627 151 G HN 0.489 nan 8.290 nan 0.000 0.501 152 D N 1.845 122.248 120.400 0.005 0.000 2.382 152 D HA 0.480 5.120 4.640 -0.000 0.000 0.240 152 D C 0.908 177.250 176.300 0.071 0.000 1.146 152 D CA 1.372 55.381 54.000 0.015 0.000 0.897 152 D CB 1.152 41.967 40.800 0.024 0.000 1.197 152 D HN 0.535 nan 8.370 nan 0.000 0.432 153 T N -1.612 112.977 114.554 0.058 0.000 2.856 153 T HA 0.504 4.854 4.350 -0.000 0.000 0.283 153 T C 0.223 174.969 174.700 0.077 0.000 1.008 153 T CA -1.023 61.152 62.100 0.125 0.000 0.997 153 T CB 1.108 70.040 68.868 0.106 0.000 0.992 153 T HN 0.107 nan 8.240 nan 0.000 0.454 154 I N 2.732 123.352 120.570 0.085 0.000 2.396 154 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 154 I C 1.156 177.297 176.117 0.041 0.000 1.056 154 I CA -0.456 60.873 61.300 0.048 0.000 1.365 154 I CB 0.495 38.529 38.000 0.058 0.000 1.407 154 I HN 1.012 nan 8.210 nan 0.000 0.509 155 A N 5.619 128.454 122.820 0.024 0.000 1.938 155 A HA 0.190 4.510 4.320 -0.000 0.000 0.207 155 A C 0.918 178.510 177.584 0.013 0.000 1.292 155 A CA 0.570 52.620 52.037 0.021 0.000 0.700 155 A CB 0.070 19.081 19.000 0.018 0.000 0.947 155 A HN 0.699 nan 8.150 nan 0.000 0.476 156 S N -1.348 114.355 115.700 0.004 0.000 2.599 156 S HA 0.695 5.165 4.470 -0.000 0.000 0.294 156 S C -1.186 173.409 174.600 -0.010 0.000 1.094 156 S CA -0.591 57.608 58.200 -0.002 0.000 0.931 156 S CB 1.939 65.137 63.200 -0.004 0.000 1.093 156 S HN 0.480 nan 8.310 nan 0.000 0.488 157 V N 2.500 122.408 119.914 -0.011 0.000 2.447 157 V HA 0.505 4.625 4.120 -0.000 0.000 0.292 157 V C 0.031 176.113 176.094 -0.019 0.000 1.021 157 V CA -0.757 61.531 62.300 -0.019 0.000 0.850 157 V CB 0.425 32.240 31.823 -0.013 0.000 1.005 157 V HN 1.153 nan 8.190 nan 0.000 0.426 158 N N 3.793 122.477 118.700 -0.026 0.000 2.747 158 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 158 N C 1.111 176.615 175.510 -0.010 0.000 1.107 158 N CA 0.672 53.712 53.050 -0.017 0.000 0.707 158 N CB -0.704 37.777 38.487 -0.009 0.000 1.054 158 N HN 1.390 nan 8.380 nan 0.000 0.555 159 G N -1.026 107.768 108.800 -0.011 0.000 2.217 159 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.246 159 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.246 159 G C -0.046 174.852 174.900 -0.004 0.000 0.990 159 G CA 0.354 45.451 45.100 -0.006 0.000 0.627 159 G HN 0.379 nan 8.290 nan 0.000 0.522 160 L N 1.697 122.918 121.223 -0.004 0.000 2.307 160 L HA 0.601 4.941 4.340 -0.000 0.000 0.282 160 L C 0.352 177.222 176.870 -0.000 0.000 1.051 160 L CA -0.722 54.117 54.840 -0.002 0.000 0.804 160 L CB 0.818 42.876 42.059 -0.002 0.000 1.197 160 L HN 0.268 nan 8.230 nan 0.000 0.431 161 N N 2.021 120.723 118.700 0.003 0.000 2.525 161 N HA 0.205 4.945 4.740 -0.000 0.000 0.271 161 N C 0.528 176.042 175.510 0.007 0.000 1.194 161 N CA 0.116 53.170 53.050 0.006 0.000 0.964 161 N CB 1.462 39.954 38.487 0.008 0.000 1.126 161 N HN 0.642 nan 8.380 nan 0.000 0.452 162 V N -0.414 119.507 119.914 0.011 0.000 3.605 162 V HA 0.100 4.220 4.120 -0.000 0.000 0.284 162 V C 1.619 177.724 176.094 0.018 0.000 1.386 162 V CA 0.172 62.479 62.300 0.012 0.000 1.053 162 V CB 0.150 31.980 31.823 0.012 0.000 0.857 162 V HN 0.756 nan 8.190 nan 0.000 0.436 163 E N 2.241 122.455 120.200 0.022 0.000 2.169 163 E HA -0.249 4.101 4.350 -0.000 0.000 0.202 163 E C 1.794 178.408 176.600 0.023 0.000 1.016 163 E CA 2.133 58.550 56.400 0.027 0.000 0.817 163 E CB -0.416 29.300 29.700 0.026 0.000 0.736 163 E HN 0.731 nan 8.360 nan 0.000 0.462 164 G N -0.016 108.794 108.800 0.017 0.000 3.088 164 G HA2 0.276 4.236 3.960 -0.000 0.000 0.217 164 G HA3 0.276 4.236 3.960 -0.000 0.000 0.217 164 G C 0.386 175.292 174.900 0.010 0.000 1.159 164 G CA 0.408 45.516 45.100 0.013 0.000 0.760 164 G HN 0.289 nan 8.290 nan 0.000 0.550 165 I N -0.235 120.341 120.570 0.010 0.000 2.577 165 I HA 0.893 5.063 4.170 -0.000 0.000 0.305 165 I C 0.692 176.814 176.117 0.009 0.000 0.986 165 I CA -1.036 60.267 61.300 0.004 0.000 1.189 165 I CB 0.142 38.141 38.000 -0.002 0.000 1.355 165 I HN 0.488 nan 8.210 nan 0.000 0.476 166 R N 1.200 121.703 120.500 0.006 0.000 2.531 166 R HA 0.420 4.760 4.340 -0.000 0.000 0.273 166 R C 1.052 177.368 176.300 0.026 0.000 1.070 166 R CA 0.437 56.548 56.100 0.019 0.000 1.112 166 R CB -0.705 29.602 30.300 0.012 0.000 1.049 166 R HN 1.289 nan 8.270 nan 0.000 0.508 167 H N 0.629 119.662 119.070 -0.062 0.000 2.267 167 H HA -0.207 4.349 4.556 -0.000 0.000 0.291 167 H C 2.177 177.470 175.328 -0.059 0.000 1.094 167 H CA 3.000 59.003 56.048 -0.075 0.000 1.227 167 H CB 0.174 29.872 29.762 -0.106 0.000 1.351 167 H HN 0.706 nan 8.280 nan 0.000 0.483 168 R N 0.025 120.486 120.500 -0.066 0.000 2.127 168 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 168 R C 2.155 178.384 176.300 -0.119 0.000 1.134 168 R CA 1.874 57.906 56.100 -0.115 0.000 0.975 168 R CB -0.059 30.223 30.300 -0.030 0.000 0.865 168 R HN 0.478 nan 8.270 nan 0.000 0.447 169 E N 0.148 120.298 120.200 -0.082 0.000 2.028 169 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 169 E C 1.912 178.462 176.600 -0.084 0.000 0.984 169 E CA 1.434 57.795 56.400 -0.064 0.000 0.800 169 E CB -0.036 29.642 29.700 -0.036 0.000 0.758 169 E HN 0.295 nan 8.360 nan 0.000 0.448 170 I N 0.252 120.761 120.570 -0.103 0.000 2.151 170 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 170 I C 2.216 178.253 176.117 -0.134 0.000 1.080 170 I CA 0.962 62.202 61.300 -0.101 0.000 1.339 170 I CB -0.495 37.445 38.000 -0.101 0.000 1.039 170 I HN 0.048 nan 8.210 nan 0.000 0.409 171 V N 0.843 120.616 119.914 -0.235 0.000 2.332 171 V HA -0.314 3.805 4.120 -0.000 0.000 0.248 171 V C 2.160 178.182 176.094 -0.120 0.000 1.055 171 V CA 2.093 64.261 62.300 -0.220 0.000 1.038 171 V CB -0.722 30.915 31.823 -0.310 0.000 0.651 171 V HN 0.420 nan 8.190 nan 0.000 0.450 172 D N 0.023 120.363 120.400 -0.100 0.000 2.097 172 D HA -0.136 4.503 4.640 -0.000 0.000 0.195 172 D C 2.100 178.380 176.300 -0.034 0.000 0.989 172 D CA 1.468 55.434 54.000 -0.057 0.000 0.827 172 D CB -0.215 40.556 40.800 -0.048 0.000 0.966 172 D HN 0.413 nan 8.370 nan 0.000 0.456 173 I N 0.921 121.470 120.570 -0.035 0.000 2.163 173 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 173 I C 2.452 178.571 176.117 0.002 0.000 1.085 173 I CA 0.894 62.185 61.300 -0.015 0.000 1.347 173 I CB -0.244 37.745 38.000 -0.019 0.000 1.044 173 I HN -0.023 nan 8.210 nan 0.000 0.408 174 I N 0.593 121.159 120.570 -0.006 0.000 2.286 174 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 174 I C 2.395 178.572 176.117 0.099 0.000 1.115 174 I CA 1.437 62.755 61.300 0.030 0.000 1.392 174 I CB -0.417 37.579 38.000 -0.006 0.000 1.065 174 I HN 0.182 nan 8.210 nan 0.000 0.418 175 K N 0.943 121.368 120.400 0.042 0.000 2.211 175 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 175 K C 1.778 178.405 176.600 0.046 0.000 1.050 175 K CA 1.277 57.588 56.287 0.041 0.000 0.945 175 K CB -0.099 32.397 32.500 -0.007 0.000 0.732 175 K HN 0.291 nan 8.250 nan 0.000 0.451 176 A N 0.497 123.340 122.820 0.038 0.000 2.345 176 A HA 0.047 4.367 4.320 -0.000 0.000 0.225 176 A C 1.542 179.157 177.584 0.053 0.000 1.243 176 A CA 0.172 52.229 52.037 0.033 0.000 0.875 176 A CB 0.107 19.116 19.000 0.014 0.000 0.929 176 A HN 0.111 nan 8.150 nan 0.000 0.502 177 S N -0.310 115.446 115.700 0.094 0.000 2.671 177 S HA 0.403 4.873 4.470 -0.000 0.000 0.220 177 S C 1.255 175.942 174.600 0.145 0.000 0.951 177 S CA 1.026 59.292 58.200 0.111 0.000 0.932 177 S CB -0.898 62.369 63.200 0.112 0.000 0.777 177 S HN 1.706 nan 8.310 nan 0.000 0.508 178 G N 2.200 111.067 108.800 0.112 0.000 2.552 178 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.265 178 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.265 178 G C 0.263 175.227 174.900 0.105 0.000 1.234 178 G CA 0.214 45.363 45.100 0.081 0.000 0.944 178 G HN 0.479 nan 8.290 nan 0.000 0.568 179 N N -0.267 118.475 118.700 0.071 0.000 2.299 179 N HA 0.203 4.943 4.740 -0.000 0.000 0.187 179 N C 0.538 176.187 175.510 0.232 0.000 1.099 179 N CA 0.820 53.884 53.050 0.024 0.000 0.867 179 N CB 0.825 39.292 38.487 -0.034 0.000 0.974 179 N HN 0.418 nan 8.380 nan 0.000 0.477 180 V N 1.426 121.502 119.914 0.269 0.000 2.732 180 V HA 0.514 4.633 4.120 -0.000 0.000 0.310 180 V C -0.489 175.748 176.094 0.239 0.000 1.053 180 V CA -0.834 61.615 62.300 0.249 0.000 0.957 180 V CB 2.342 34.238 31.823 0.122 0.000 1.018 180 V HN -0.042 nan 8.190 nan 0.000 0.452 181 L N 4.193 125.463 121.223 0.078 0.000 2.562 181 L HA 0.572 4.912 4.340 -0.000 0.000 0.266 181 L C -0.739 176.060 176.870 -0.118 0.000 0.949 181 L CA -0.205 54.553 54.840 -0.137 0.000 0.879 181 L CB 1.915 43.568 42.059 -0.677 0.000 1.278 181 L HN 0.600 nan 8.230 nan 0.000 0.404 182 R N 5.532 125.983 120.500 -0.080 0.000 2.295 182 R HA 0.802 5.142 4.340 -0.000 0.000 0.324 182 R C -1.211 175.044 176.300 -0.074 0.000 0.968 182 R CA -0.524 55.539 56.100 -0.062 0.000 0.837 182 R CB 1.336 31.618 30.300 -0.029 0.000 1.133 182 R HN 0.555 nan 8.270 nan 0.000 0.450 183 L N 1.501 122.673 121.223 -0.085 0.000 2.283 183 L HA 0.565 4.905 4.340 -0.000 0.000 0.259 183 L C -0.294 176.541 176.870 -0.058 0.000 1.027 183 L CA -0.924 53.867 54.840 -0.081 0.000 0.828 183 L CB 2.379 44.359 42.059 -0.132 0.000 1.380 183 L HN 0.513 nan 8.230 nan 0.000 0.425 184 E N 0.589 120.763 120.200 -0.043 0.000 2.274 184 E HA 0.403 4.753 4.350 -0.000 0.000 0.269 184 E C -1.330 175.259 176.600 -0.019 0.000 0.891 184 E CA -0.436 55.949 56.400 -0.026 0.000 0.784 184 E CB 2.591 32.283 29.700 -0.013 0.000 1.225 184 E HN 0.679 nan 8.360 nan 0.000 0.412 185 T N 0.138 114.683 114.554 -0.015 0.000 2.916 185 T HA 0.776 5.126 4.350 -0.000 0.000 0.292 185 T C -0.559 174.154 174.700 0.021 0.000 1.064 185 T CA -0.785 61.316 62.100 0.000 0.000 1.011 185 T CB 1.063 69.922 68.868 -0.015 0.000 1.152 185 T HN 0.246 nan 8.240 nan 0.000 0.510 186 L N 1.516 122.760 121.223 0.035 0.000 2.408 186 L HA 0.451 4.791 4.340 -0.000 0.000 0.268 186 L C -0.897 176.014 176.870 0.069 0.000 0.986 186 L CA -1.420 53.453 54.840 0.055 0.000 0.820 186 L CB 1.985 44.069 42.059 0.042 0.000 1.303 186 L HN 0.797 nan 8.230 nan 0.000 0.411 187 Y N 1.834 122.133 120.300 -0.003 0.000 2.802 187 Y HA 0.104 4.654 4.550 0.000 0.000 0.333 187 Y C 0.885 176.778 175.900 -0.011 0.000 1.244 187 Y CA 0.728 58.823 58.100 -0.009 0.000 1.558 187 Y CB 0.942 39.393 38.460 -0.015 0.000 1.233 187 Y HN 0.678 nan 8.280 nan 0.000 0.547 188 G N 3.688 112.095 108.800 -0.655 0.000 2.632 188 G HA2 0.187 4.147 3.960 -0.000 0.000 0.220 188 G HA3 0.187 4.147 3.960 -0.000 0.000 0.220 188 G C -0.040 174.286 174.900 -0.958 0.000 1.439 188 G CA 0.698 45.459 45.100 -0.566 0.000 0.934 188 G HN 0.709 nan 8.290 nan 0.000 0.536 189 T N 0.000 114.014 114.554 -0.899 0.000 3.816 189 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 189 T CA 0.000 61.716 62.100 -0.640 0.000 1.349 189 T CB 0.000 68.646 68.868 -0.370 0.000 0.612 189 T HN 0.000 nan 8.240 nan 0.000 0.658