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 1kzc_1_1 DATA FIRST_RESID 115 DATA SEQUENCE KYFMSSVRRM PLNRAKALcS ELQGTVATPR NAEENRAIQN VAKDVAFLGI DATA SEQUENCE TDQRTENVFE DLTGNRVRYT NWNEGEPNNV GSGENcVVLL TNGKWNDVPc DATA SEQUENCE SDSFLVVcEF S 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 115 K HA 0.000 nan 4.320 nan 0.000 0.191 115 K C 0.000 176.026 176.600 -0.957 0.000 0.988 115 K CA 0.000 55.847 56.287 -0.734 0.000 0.838 115 K CB 0.000 32.118 32.500 -0.636 0.000 1.064 116 Y N 1.116 121.150 120.300 -0.443 0.000 2.409 116 Y HA 0.589 5.139 4.550 -0.001 0.000 0.343 116 Y C -0.522 175.153 175.900 -0.375 0.000 0.973 116 Y CA -0.977 56.954 58.100 -0.282 0.000 1.064 116 Y CB 1.308 39.750 38.460 -0.031 0.000 1.207 116 Y HN 0.318 nan 8.280 nan 0.000 0.452 117 F N 2.939 123.047 119.950 0.263 0.000 2.482 117 F HA 0.684 5.209 4.527 -0.003 0.000 0.331 117 F C -0.554 175.366 175.800 0.200 0.000 1.115 117 F CA -0.969 57.142 58.000 0.185 0.000 0.955 117 F CB 1.632 40.684 39.000 0.087 0.000 1.136 117 F HN 0.283 nan 8.300 nan 0.000 0.452 118 M N 2.042 121.886 119.600 0.406 0.000 2.393 118 M HA 0.433 4.911 4.480 -0.002 0.000 0.299 118 M C -0.319 176.118 176.300 0.228 0.000 1.103 118 M CA -0.427 55.047 55.300 0.290 0.000 0.910 118 M CB 2.369 35.152 32.600 0.304 0.000 1.659 118 M HN 0.435 nan 8.290 nan 0.000 0.445 119 S N 0.845 116.640 115.700 0.157 0.000 2.565 119 S HA 0.826 5.294 4.470 -0.002 0.000 0.290 119 S C -0.118 174.545 174.600 0.106 0.000 1.150 119 S CA -0.636 57.635 58.200 0.118 0.000 1.058 119 S CB 0.813 64.064 63.200 0.084 0.000 1.032 119 S HN 0.796 nan 8.310 nan 0.000 0.510 120 S N 2.247 118.007 115.700 0.100 0.000 2.645 120 S HA 0.359 4.828 4.470 -0.002 0.000 0.266 120 S C 1.275 175.916 174.600 0.068 0.000 1.258 120 S CA -0.135 58.118 58.200 0.089 0.000 0.990 120 S CB 0.907 64.165 63.200 0.096 0.000 0.967 120 S HN 1.246 nan 8.310 nan 0.000 0.556 121 V N -1.932 118.016 119.914 0.057 0.000 3.085 121 V HA 0.378 4.496 4.120 -0.002 0.000 0.245 121 V C 0.706 176.824 176.094 0.039 0.000 1.114 121 V CA -0.094 62.232 62.300 0.043 0.000 1.108 121 V CB -0.863 30.981 31.823 0.035 0.000 0.798 121 V HN 0.725 nan 8.190 nan 0.000 0.471 122 R N 0.726 121.252 120.500 0.043 0.000 2.758 122 R HA 0.659 4.998 4.340 -0.002 0.000 0.265 122 R C -0.564 175.764 176.300 0.047 0.000 1.016 122 R CA -0.837 55.285 56.100 0.036 0.000 1.040 122 R CB 1.440 31.760 30.300 0.032 0.000 1.152 122 R HN 0.311 nan 8.270 nan 0.000 0.503 123 R N 1.695 122.213 120.500 0.030 0.000 2.500 123 R HA 0.526 4.864 4.340 -0.002 0.000 0.277 123 R C 0.051 176.383 176.300 0.053 0.000 1.026 123 R CA -0.410 55.710 56.100 0.034 0.000 1.058 123 R CB 1.191 31.470 30.300 -0.035 0.000 1.078 123 R HN 0.627 nan 8.270 nan 0.000 0.509 124 M N -0.926 118.742 119.600 0.113 0.000 2.694 124 M HA 0.471 4.950 4.480 -0.002 0.000 0.276 124 M C -3.056 173.411 176.300 0.279 0.000 1.167 124 M CA -2.413 52.969 55.300 0.137 0.000 0.849 124 M CB 2.270 34.940 32.600 0.118 0.000 1.705 124 M HN 0.175 nan 8.290 nan 0.000 0.504 125 P HA 0.184 nan 4.420 nan 0.000 0.273 125 P C 0.532 177.883 177.300 0.085 0.000 1.250 125 P CA -0.554 62.702 63.100 0.259 0.000 0.793 125 P CB 0.596 32.365 31.700 0.116 0.000 1.011 126 L N 1.852 122.910 121.223 -0.276 0.000 2.042 126 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 126 L C 1.695 178.418 176.870 -0.246 0.000 1.076 126 L CA 2.064 56.536 54.840 -0.613 0.000 0.749 126 L CB -1.163 40.440 42.059 -0.759 0.000 0.893 126 L HN 0.332 nan 8.230 nan 0.000 0.432 127 N N -0.894 117.728 118.700 -0.130 0.000 2.069 127 N HA -0.280 4.458 4.740 -0.002 0.000 0.191 127 N C 1.959 177.445 175.510 -0.041 0.000 1.031 127 N CA 1.433 54.441 53.050 -0.071 0.000 0.852 127 N CB -0.205 38.260 38.487 -0.037 0.000 1.018 127 N HN 0.293 nan 8.380 nan 0.000 0.423 128 R N 0.947 121.439 120.500 -0.014 0.000 2.092 128 R HA 0.003 4.342 4.340 -0.002 0.000 0.231 128 R C 2.126 178.439 176.300 0.021 0.000 1.119 128 R CA 1.144 57.252 56.100 0.014 0.000 0.970 128 R CB -0.126 30.197 30.300 0.037 0.000 0.864 128 R HN 0.164 nan 8.270 nan 0.000 0.440 129 A N 1.110 123.938 122.820 0.014 0.000 1.877 129 A HA -0.169 4.150 4.320 -0.002 0.000 0.216 129 A C 1.929 179.511 177.584 -0.004 0.000 1.186 129 A CA 1.603 53.660 52.037 0.034 0.000 0.620 129 A CB -0.384 18.640 19.000 0.040 0.000 0.822 129 A HN 0.329 nan 8.150 nan 0.000 0.443 130 K N -0.394 119.975 120.400 -0.051 0.000 2.063 130 K HA -0.108 4.211 4.320 -0.002 0.000 0.208 130 K C 2.307 178.898 176.600 -0.015 0.000 1.048 130 K CA 1.178 57.436 56.287 -0.048 0.000 0.928 130 K CB -0.345 32.114 32.500 -0.067 0.000 0.713 130 K HN 0.451 nan 8.250 nan 0.000 0.442 131 A N 1.413 124.230 122.820 -0.006 0.000 1.933 131 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 131 A C 2.086 179.688 177.584 0.031 0.000 1.175 131 A CA 1.161 53.204 52.037 0.011 0.000 0.628 131 A CB -0.462 18.545 19.000 0.011 0.000 0.814 131 A HN 0.249 nan 8.150 nan 0.000 0.444 132 L N -0.142 121.105 121.223 0.041 0.000 2.005 132 L HA -0.150 4.188 4.340 -0.002 0.000 0.207 132 L C 2.460 179.386 176.870 0.093 0.000 1.072 132 L CA 2.363 57.243 54.840 0.066 0.000 0.744 132 L CB -0.992 41.113 42.059 0.076 0.000 0.895 132 L HN 0.451 nan 8.230 nan 0.000 0.433 133 c N -0.866 117.777 118.600 0.072 0.000 2.429 133 c HA -0.101 4.467 4.570 -0.002 0.000 0.277 133 c C 2.875 177.015 174.090 0.084 0.000 1.262 133 c CA 1.106 57.476 56.329 0.068 0.000 1.733 133 c CB -1.277 41.198 42.510 -0.057 0.000 2.010 133 c HN 0.639 nan 8.230 nan 0.000 0.483 134 S N 0.473 116.199 115.700 0.044 0.000 2.399 134 S HA -0.173 4.295 4.470 -0.002 0.000 0.231 134 S C 1.802 176.446 174.600 0.073 0.000 1.022 134 S CA 1.472 59.700 58.200 0.045 0.000 0.983 134 S CB -0.364 62.847 63.200 0.019 0.000 0.803 134 S HN 0.684 nan 8.310 nan 0.000 0.480 135 E N 1.528 121.774 120.200 0.077 0.000 2.160 135 E HA -0.051 4.298 4.350 -0.002 0.000 0.195 135 E C 1.103 177.755 176.600 0.086 0.000 0.991 135 E CA 1.022 57.463 56.400 0.069 0.000 0.810 135 E CB -0.185 29.551 29.700 0.060 0.000 0.742 135 E HN 0.460 nan 8.360 nan 0.000 0.466 136 L N 0.322 121.634 121.223 0.149 0.000 2.791 136 L HA 0.229 4.567 4.340 -0.002 0.000 0.239 136 L C -0.016 177.002 176.870 0.247 0.000 1.203 136 L CA 0.049 54.981 54.840 0.154 0.000 1.002 136 L CB -0.151 41.980 42.059 0.121 0.000 1.295 136 L HN 0.113 nan 8.230 nan 0.000 0.504 137 Q N -0.509 119.408 119.800 0.194 0.000 2.494 137 Q HA -0.177 4.162 4.340 -0.002 0.000 0.272 137 Q C 0.510 176.638 176.000 0.213 0.000 1.145 137 Q CA 0.556 56.458 55.803 0.165 0.000 0.943 137 Q CB -1.747 27.063 28.738 0.121 0.000 1.338 137 Q HN 0.671 nan 8.270 nan 0.000 0.492 138 G N -0.890 108.027 108.800 0.194 0.000 3.107 138 G HA2 0.760 4.719 3.960 -0.002 0.000 0.232 138 G HA3 0.760 4.719 3.960 -0.002 0.000 0.232 138 G C -0.828 173.946 174.900 -0.211 0.000 1.339 138 G CA 0.366 45.356 45.100 -0.184 0.000 1.033 138 G HN 0.035 nan 8.290 nan 0.000 0.567 139 T N -1.935 112.420 114.554 -0.331 0.000 2.841 139 T HA 0.471 4.820 4.350 -0.002 0.000 0.296 139 T C -0.707 173.882 174.700 -0.186 0.000 1.166 139 T CA -0.380 61.611 62.100 -0.182 0.000 1.007 139 T CB 1.487 70.285 68.868 -0.118 0.000 1.253 139 T HN 0.455 nan 8.240 nan 0.000 0.511 140 V N 2.882 122.732 119.914 -0.107 0.000 2.585 140 V HA 0.466 4.585 4.120 -0.002 0.000 0.296 140 V C 1.212 177.272 176.094 -0.057 0.000 1.035 140 V CA -0.256 62.000 62.300 -0.072 0.000 1.084 140 V CB 0.432 32.218 31.823 -0.061 0.000 0.953 140 V HN 1.100 nan 8.190 nan 0.000 0.483 141 A N 4.398 127.211 122.820 -0.012 0.000 2.567 141 A HA 0.374 4.692 4.320 -0.002 0.000 0.240 141 A C 0.578 178.141 177.584 -0.034 0.000 1.053 141 A CA 0.331 52.403 52.037 0.058 0.000 0.755 141 A CB -0.214 18.838 19.000 0.086 0.000 0.978 141 A HN 0.871 nan 8.150 nan 0.000 0.507 142 T N 5.953 120.517 114.554 0.016 0.000 2.963 142 T HA 0.471 4.820 4.350 -0.002 0.000 0.328 142 T C -2.805 171.908 174.700 0.021 0.000 1.048 142 T CA -0.745 61.332 62.100 -0.039 0.000 1.033 142 T CB 1.320 70.180 68.868 -0.013 0.000 1.010 142 T HN 0.593 nan 8.240 nan 0.000 0.469 143 P HA 0.265 nan 4.420 nan 0.000 0.271 143 P C 0.228 177.591 177.300 0.107 0.000 1.220 143 P CA -0.499 62.624 63.100 0.040 0.000 0.768 143 P CB 1.176 32.927 31.700 0.084 0.000 0.848 144 R N 2.172 122.663 120.500 -0.014 0.000 2.334 144 R HA 0.167 4.506 4.340 -0.002 0.000 0.212 144 R C 0.368 176.519 176.300 -0.249 0.000 0.897 144 R CA 0.206 56.298 56.100 -0.013 0.000 1.056 144 R CB -0.458 29.846 30.300 0.006 0.000 1.046 144 R HN 0.671 nan 8.270 nan 0.000 0.513 145 N N -2.704 115.622 118.700 -0.622 0.000 3.116 145 N HA 0.231 4.970 4.740 -0.002 0.000 0.244 145 N C 0.066 174.923 175.510 -1.088 0.000 1.485 145 N CA -0.133 52.334 53.050 -0.971 0.000 0.884 145 N CB 0.288 38.553 38.487 -0.369 0.000 1.415 145 N HN -0.209 nan 8.380 nan 0.000 0.524 146 A N -0.409 121.953 122.820 -0.763 0.000 2.019 146 A HA -0.126 4.192 4.320 -0.002 0.000 0.219 146 A C 1.431 178.914 177.584 -0.169 0.000 1.164 146 A CA 1.689 53.554 52.037 -0.286 0.000 0.644 146 A CB -0.839 18.137 19.000 -0.041 0.000 0.805 146 A HN 0.741 nan 8.150 nan 0.000 0.449 147 E N 0.175 120.277 120.200 -0.164 0.000 2.046 147 E HA -0.110 4.238 4.350 -0.002 0.000 0.190 147 E C 1.924 178.478 176.600 -0.076 0.000 0.982 147 E CA 1.424 57.772 56.400 -0.085 0.000 0.800 147 E CB -0.266 29.399 29.700 -0.059 0.000 0.756 147 E HN 0.747 nan 8.360 nan 0.000 0.449 148 E N 0.222 120.360 120.200 -0.103 0.000 2.150 148 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 148 E C 1.806 178.281 176.600 -0.208 0.000 0.985 148 E CA 0.836 57.190 56.400 -0.077 0.000 0.814 148 E CB -0.126 29.574 29.700 -0.001 0.000 0.752 148 E HN 0.153 nan 8.360 nan 0.000 0.466 149 N N 0.880 119.489 118.700 -0.152 0.000 2.120 149 N HA -0.198 4.540 4.740 -0.002 0.000 0.188 149 N C 1.835 177.299 175.510 -0.075 0.000 1.024 149 N CA 1.150 54.170 53.050 -0.050 0.000 0.852 149 N CB 0.072 38.629 38.487 0.117 0.000 1.003 149 N HN -0.103 nan 8.380 nan 0.000 0.424 150 R N 0.536 120.998 120.500 -0.064 0.000 2.075 150 R HA 0.122 4.461 4.340 -0.002 0.000 0.232 150 R C 1.860 178.120 176.300 -0.067 0.000 1.126 150 R CA 1.608 57.681 56.100 -0.045 0.000 0.963 150 R CB -0.977 29.308 30.300 -0.026 0.000 0.858 150 R HN 0.279 nan 8.270 nan 0.000 0.435 151 A N 0.412 123.177 122.820 -0.092 0.000 1.902 151 A HA -0.082 4.236 4.320 -0.002 0.000 0.217 151 A C 2.294 179.768 177.584 -0.183 0.000 1.181 151 A CA 1.636 53.633 52.037 -0.067 0.000 0.623 151 A CB -0.559 18.467 19.000 0.043 0.000 0.818 151 A HN 0.371 nan 8.150 nan 0.000 0.443 152 I N -0.889 119.428 120.570 -0.422 0.000 2.252 152 I HA -0.263 3.905 4.170 -0.002 0.000 0.245 152 I C 2.787 178.793 176.117 -0.184 0.000 1.102 152 I CA 1.551 62.583 61.300 -0.448 0.000 1.385 152 I CB -0.372 37.284 38.000 -0.572 0.000 1.064 152 I HN 0.505 nan 8.210 nan 0.000 0.414 153 Q N 1.140 120.865 119.800 -0.126 0.000 2.061 153 Q HA -0.235 4.103 4.340 -0.002 0.000 0.204 153 Q C 1.942 177.922 176.000 -0.034 0.000 0.984 153 Q CA 1.777 57.545 55.803 -0.058 0.000 0.846 153 Q CB 0.033 28.753 28.738 -0.028 0.000 0.902 153 Q HN 0.478 nan 8.270 nan 0.000 0.421 154 N N 0.003 118.687 118.700 -0.027 0.000 2.223 154 N HA -0.141 4.598 4.740 -0.002 0.000 0.185 154 N C 1.565 177.084 175.510 0.015 0.000 1.016 154 N CA 1.009 54.059 53.050 0.000 0.000 0.863 154 N CB -0.357 38.136 38.487 0.011 0.000 0.983 154 N HN 0.134 nan 8.380 nan 0.000 0.429 155 V N 0.356 120.280 119.914 0.017 0.000 2.871 155 V HA 0.203 4.322 4.120 -0.002 0.000 0.256 155 V C 0.602 176.718 176.094 0.036 0.000 1.082 155 V CA 0.510 62.840 62.300 0.049 0.000 1.105 155 V CB -0.578 31.302 31.823 0.096 0.000 0.713 155 V HN 0.245 nan 8.190 nan 0.000 0.473 156 A N -0.084 122.741 122.820 0.010 0.000 2.328 156 A HA 0.391 4.709 4.320 -0.002 0.000 0.284 156 A C 0.862 178.452 177.584 0.011 0.000 1.160 156 A CA -0.296 51.747 52.037 0.009 0.000 0.818 156 A CB 0.387 19.378 19.000 -0.015 0.000 1.087 156 A HN 0.454 nan 8.150 nan 0.000 0.504 157 K N 0.644 121.055 120.400 0.019 0.000 2.374 157 K HA 0.107 4.426 4.320 -0.002 0.000 0.196 157 K C -0.416 176.194 176.600 0.016 0.000 1.023 157 K CA 0.309 56.607 56.287 0.018 0.000 1.103 157 K CB 0.273 32.786 32.500 0.022 0.000 0.848 157 K HN 0.819 nan 8.250 nan 0.000 0.528 158 D N -1.201 119.209 120.400 0.016 0.000 2.692 158 D HA 0.091 4.729 4.640 -0.002 0.000 0.303 158 D C -1.066 175.240 176.300 0.010 0.000 1.278 158 D CA -0.657 53.354 54.000 0.020 0.000 0.852 158 D CB 1.550 42.368 40.800 0.031 0.000 1.375 158 D HN -0.329 nan 8.370 nan 0.000 0.453 159 V N 0.656 120.582 119.914 0.020 0.000 2.584 159 V HA 0.454 4.572 4.120 -0.002 0.000 0.303 159 V C 0.553 176.613 176.094 -0.056 0.000 1.035 159 V CA 0.671 62.952 62.300 -0.031 0.000 1.172 159 V CB -0.050 31.776 31.823 0.006 0.000 0.896 159 V HN 0.626 nan 8.190 nan 0.000 0.486 160 A N 5.168 127.896 122.820 -0.154 0.000 2.475 160 A HA 0.789 5.108 4.320 -0.002 0.000 0.301 160 A C -0.789 176.672 177.584 -0.205 0.000 1.059 160 A CA -0.698 51.260 52.037 -0.132 0.000 0.710 160 A CB 0.970 19.950 19.000 -0.033 0.000 1.288 160 A HN 0.585 nan 8.150 nan 0.000 0.408 161 F N 0.804 120.702 119.950 -0.087 0.000 2.506 161 F HA 0.361 4.886 4.527 -0.003 0.000 0.351 161 F C 0.506 176.202 175.800 -0.174 0.000 1.136 161 F CA 0.523 58.443 58.000 -0.133 0.000 1.298 161 F CB 0.609 39.591 39.000 -0.029 0.000 1.145 161 F HN 0.341 nan 8.300 nan 0.000 0.593 162 L N 1.363 122.592 121.223 0.011 0.000 2.319 162 L HA 0.468 4.806 4.340 -0.002 0.000 0.267 162 L C 0.733 177.530 176.870 -0.122 0.000 1.011 162 L CA -0.913 53.824 54.840 -0.173 0.000 0.818 162 L CB 1.728 43.504 42.059 -0.472 0.000 1.316 162 L HN 0.690 nan 8.230 nan 0.000 0.432 163 G N 2.516 111.239 108.800 -0.128 0.000 3.401 163 G HA2 0.443 4.401 3.960 -0.002 0.000 0.251 163 G HA3 0.443 4.401 3.960 -0.002 0.000 0.251 163 G C -0.217 174.636 174.900 -0.078 0.000 0.960 163 G CA 0.091 45.135 45.100 -0.092 0.000 1.900 163 G HN 0.310 nan 8.290 nan 0.000 0.645 164 I N 0.694 121.218 120.570 -0.075 0.000 2.619 164 I HA 0.564 4.733 4.170 -0.002 0.000 0.292 164 I C -0.187 176.010 176.117 0.133 0.000 1.100 164 I CA -0.737 60.573 61.300 0.015 0.000 1.043 164 I CB 2.862 40.817 38.000 -0.076 0.000 1.239 164 I HN 0.215 nan 8.210 nan 0.000 0.420 165 T N -0.021 114.650 114.554 0.195 0.000 2.853 165 T HA 0.362 4.710 4.350 -0.002 0.000 0.311 165 T C -1.165 173.537 174.700 0.004 0.000 1.307 165 T CA -0.735 61.466 62.100 0.169 0.000 1.019 165 T CB 2.061 70.954 68.868 0.042 0.000 1.264 165 T HN 0.663 nan 8.240 nan 0.000 0.497 166 D N 0.478 120.745 120.400 -0.221 0.000 2.788 166 D HA 0.158 4.797 4.640 -0.002 0.000 0.289 166 D C 1.086 177.246 176.300 -0.233 0.000 1.340 166 D CA -0.351 53.357 54.000 -0.486 0.000 0.831 166 D CB 0.852 40.946 40.800 -1.178 0.000 1.103 166 D HN 0.418 nan 8.370 nan 0.000 0.476 167 Q N 1.394 121.124 119.800 -0.116 0.000 2.084 167 Q HA -0.069 4.270 4.340 -0.002 0.000 0.202 167 Q C 1.888 177.847 176.000 -0.068 0.000 0.978 167 Q CA 1.758 57.519 55.803 -0.070 0.000 0.844 167 Q CB 0.026 28.740 28.738 -0.041 0.000 0.898 167 Q HN 0.292 nan 8.270 nan 0.000 0.426 168 R N -1.044 119.415 120.500 -0.068 0.000 2.066 168 R HA 0.031 4.370 4.340 -0.002 0.000 0.232 168 R C 0.171 176.434 176.300 -0.061 0.000 1.131 168 R CA 1.494 57.562 56.100 -0.053 0.000 0.955 168 R CB 0.055 30.331 30.300 -0.041 0.000 0.851 168 R HN 0.097 nan 8.270 nan 0.000 0.432 169 T N 0.558 115.058 114.554 -0.089 0.000 2.937 169 T HA 0.112 4.461 4.350 -0.002 0.000 0.297 169 T C -1.155 173.460 174.700 -0.143 0.000 0.991 169 T CA -0.782 61.265 62.100 -0.089 0.000 0.990 169 T CB 2.274 71.104 68.868 -0.064 0.000 0.991 169 T HN -0.014 nan 8.240 nan 0.000 0.440 170 E N 2.984 123.111 120.200 -0.121 0.000 2.529 170 E HA -0.005 4.343 4.350 -0.002 0.000 0.259 170 E C 0.999 177.503 176.600 -0.160 0.000 0.966 170 E CA 0.829 57.141 56.400 -0.147 0.000 0.937 170 E CB -0.025 29.625 29.700 -0.083 0.000 0.923 170 E HN 0.735 nan 8.360 nan 0.000 0.468 171 N N 2.018 120.571 118.700 -0.245 0.000 2.828 171 N HA -0.187 4.551 4.740 -0.002 0.000 0.248 171 N C -1.237 174.214 175.510 -0.098 0.000 1.044 171 N CA 0.590 53.564 53.050 -0.125 0.000 0.851 171 N CB -0.475 38.009 38.487 -0.005 0.000 1.136 171 N HN 0.202 nan 8.380 nan 0.000 0.572 172 V N 2.586 122.339 119.914 -0.268 0.000 2.284 172 V HA 0.400 4.518 4.120 -0.002 0.000 0.274 172 V C -0.284 175.691 176.094 -0.199 0.000 1.023 172 V CA -0.394 61.847 62.300 -0.098 0.000 0.808 172 V CB 0.278 32.064 31.823 -0.062 0.000 1.035 172 V HN 0.108 nan 8.190 nan 0.000 0.445 173 F N 3.958 123.998 119.950 0.151 0.000 2.420 173 F HA 0.532 5.058 4.527 -0.003 0.000 0.352 173 F C 0.853 176.731 175.800 0.130 0.000 1.108 173 F CA -0.282 57.826 58.000 0.179 0.000 1.162 173 F CB 0.947 40.145 39.000 0.329 0.000 1.118 173 F HN 0.582 nan 8.300 nan 0.000 0.510 174 E N 0.793 121.116 120.200 0.205 0.000 2.416 174 E HA 0.451 4.799 4.350 -0.002 0.000 0.273 174 E C -1.597 175.064 176.600 0.102 0.000 0.935 174 E CA -1.239 55.241 56.400 0.133 0.000 0.784 174 E CB 1.675 31.416 29.700 0.068 0.000 1.301 174 E HN 0.450 nan 8.360 nan 0.000 0.454 175 D N 0.580 121.022 120.400 0.069 0.000 2.414 175 D HA 0.019 4.658 4.640 -0.002 0.000 0.251 175 D C 1.078 177.385 176.300 0.013 0.000 1.252 175 D CA -0.522 53.498 54.000 0.033 0.000 0.999 175 D CB 0.505 41.320 40.800 0.024 0.000 1.093 175 D HN 0.517 nan 8.370 nan 0.000 0.515 176 L N -1.010 120.208 121.223 -0.009 0.000 2.549 176 L HA -0.017 4.322 4.340 -0.002 0.000 0.229 176 L C 1.648 178.510 176.870 -0.013 0.000 1.158 176 L CA 1.233 56.062 54.840 -0.019 0.000 0.842 176 L CB -0.940 41.096 42.059 -0.037 0.000 0.952 176 L HN 0.634 nan 8.230 nan 0.000 0.452 177 T N -4.639 109.912 114.554 -0.005 0.000 3.134 177 T HA 0.359 4.707 4.350 -0.002 0.000 0.260 177 T C 1.332 176.034 174.700 0.004 0.000 1.027 177 T CA 0.341 62.439 62.100 -0.003 0.000 0.913 177 T CB 0.849 69.716 68.868 -0.002 0.000 1.046 177 T HN 0.389 nan 8.240 nan 0.000 0.553 178 G N 1.801 110.606 108.800 0.008 0.000 2.176 178 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.253 178 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.253 178 G C -0.121 174.793 174.900 0.023 0.000 0.979 178 G CA -0.370 44.737 45.100 0.012 0.000 0.641 178 G HN 0.589 nan 8.290 nan 0.000 0.530 179 N N 0.759 119.477 118.700 0.029 0.000 2.430 179 N HA 0.274 5.013 4.740 -0.002 0.000 0.265 179 N C 0.508 176.055 175.510 0.062 0.000 1.100 179 N CA -0.327 52.747 53.050 0.040 0.000 0.961 179 N CB 1.111 39.620 38.487 0.037 0.000 1.075 179 N HN 0.480 nan 8.380 nan 0.000 0.478 180 R N 1.571 122.111 120.500 0.068 0.000 2.522 180 R HA 0.061 4.399 4.340 -0.002 0.000 0.284 180 R C 0.186 176.556 176.300 0.117 0.000 1.032 180 R CA -0.390 55.769 56.100 0.098 0.000 1.049 180 R CB 0.403 30.756 30.300 0.088 0.000 0.956 180 R HN 0.391 nan 8.270 nan 0.000 0.422 181 V N 2.563 122.574 119.914 0.163 0.000 2.732 181 V HA 0.283 4.402 4.120 -0.002 0.000 0.297 181 V C 0.699 176.891 176.094 0.163 0.000 1.060 181 V CA -0.287 62.117 62.300 0.174 0.000 1.038 181 V CB 1.695 33.654 31.823 0.227 0.000 1.003 181 V HN 0.905 nan 8.190 nan 0.000 0.481 182 R N 1.871 122.461 120.500 0.151 0.000 2.084 182 R HA 0.233 4.572 4.340 -0.002 0.000 0.209 182 R C 0.211 176.577 176.300 0.110 0.000 1.173 182 R CA 0.158 56.331 56.100 0.121 0.000 1.053 182 R CB -0.012 30.351 30.300 0.105 0.000 0.948 182 R HN 0.795 nan 8.270 nan 0.000 0.460 183 Y N 2.880 123.190 120.300 0.017 0.000 2.377 183 Y HA 0.141 4.689 4.550 -0.003 0.000 0.330 183 Y C -0.276 175.535 175.900 -0.147 0.000 1.108 183 Y CA -0.051 58.015 58.100 -0.056 0.000 1.308 183 Y CB 0.767 39.208 38.460 -0.032 0.000 1.216 183 Y HN 0.065 nan 8.280 nan 0.000 0.518 184 T N 2.182 116.055 114.554 -1.135 0.000 2.883 184 T HA 0.362 4.710 4.350 -0.002 0.000 0.296 184 T C -0.920 172.539 174.700 -2.068 0.000 1.117 184 T CA -1.091 60.025 62.100 -1.641 0.000 1.006 184 T CB 1.694 69.966 68.868 -0.993 0.000 1.191 184 T HN 0.603 nan 8.240 nan 0.000 0.508 185 N N 0.002 117.141 118.700 -2.601 0.000 2.622 185 N HA 0.237 4.976 4.740 -0.002 0.000 0.293 185 N C -1.556 173.261 175.510 -1.155 0.000 1.788 185 N CA -0.709 51.367 53.050 -1.623 0.000 0.860 185 N CB 0.159 37.839 38.487 -1.346 0.000 1.388 185 N HN 0.739 nan 8.380 nan 0.000 0.496 186 W N 1.042 121.921 121.300 -0.701 0.000 2.295 186 W HA 0.105 4.764 4.660 -0.002 0.000 0.335 186 W C 1.193 177.584 176.519 -0.212 0.000 1.351 186 W CA -0.511 56.640 57.345 -0.324 0.000 1.273 186 W CB 0.234 29.544 29.460 -0.251 0.000 1.214 186 W HN 0.241 nan 8.180 nan 0.000 0.563 187 N N 2.852 121.658 118.700 0.177 0.000 2.479 187 N HA -0.064 4.675 4.740 -0.002 0.000 0.257 187 N C 0.063 175.610 175.510 0.062 0.000 1.232 187 N CA 0.079 53.178 53.050 0.081 0.000 0.920 187 N CB 0.550 39.092 38.487 0.092 0.000 1.105 187 N HN 0.273 nan 8.380 nan 0.000 0.444 188 E N 1.477 121.689 120.200 0.020 0.000 2.652 188 E HA 0.074 4.422 4.350 -0.002 0.000 0.255 188 E C 0.948 177.546 176.600 -0.002 0.000 0.952 188 E CA 1.270 57.671 56.400 0.002 0.000 0.947 188 E CB -0.076 29.621 29.700 -0.006 0.000 0.912 188 E HN 0.850 nan 8.360 nan 0.000 0.489 189 G N 3.177 111.963 108.800 -0.023 0.000 2.176 189 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.232 189 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.232 189 G C 0.082 174.942 174.900 -0.068 0.000 0.986 189 G CA 0.003 45.080 45.100 -0.038 0.000 0.643 189 G HN 0.448 nan 8.290 nan 0.000 0.522 190 E N 0.879 121.030 120.200 -0.080 0.000 2.263 190 E HA 0.540 4.889 4.350 -0.002 0.000 0.264 190 E C -2.659 173.632 176.600 -0.515 0.000 0.923 190 E CA -1.876 54.414 56.400 -0.183 0.000 0.802 190 E CB 2.365 32.072 29.700 0.011 0.000 1.228 190 E HN 0.222 nan 8.360 nan 0.000 0.417 191 P HA 0.169 nan 4.420 nan 0.000 0.285 191 P C -0.134 176.980 177.300 -0.311 0.000 1.259 191 P CA -0.314 62.352 63.100 -0.723 0.000 0.794 191 P CB 0.703 31.716 31.700 -1.145 0.000 0.940 192 N N 1.538 120.147 118.700 -0.152 0.000 2.184 192 N HA -0.048 4.690 4.740 -0.002 0.000 0.206 192 N C 0.398 175.890 175.510 -0.029 0.000 1.151 192 N CA -0.417 52.586 53.050 -0.079 0.000 0.878 192 N CB -1.034 37.421 38.487 -0.052 0.000 1.014 192 N HN 0.263 nan 8.380 nan 0.000 0.512 193 N N 0.410 119.109 118.700 -0.002 0.000 2.698 193 N HA -0.191 4.548 4.740 -0.002 0.000 0.258 193 N C -0.438 175.085 175.510 0.021 0.000 0.978 193 N CA 0.734 53.800 53.050 0.028 0.000 0.777 193 N CB -1.345 37.153 38.487 0.018 0.000 0.907 193 N HN 0.392 nan 8.380 nan 0.000 0.543 194 V N -2.034 117.896 119.914 0.025 0.000 3.096 194 V HA 0.707 4.826 4.120 -0.002 0.000 0.306 194 V C 1.876 177.988 176.094 0.030 0.000 1.088 194 V CA -0.014 62.300 62.300 0.023 0.000 1.129 194 V CB 0.838 32.676 31.823 0.025 0.000 1.014 194 V HN 0.769 nan 8.190 nan 0.000 0.486 195 G N 3.329 112.142 108.800 0.023 0.000 2.574 195 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.286 195 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.286 195 G C 0.954 175.867 174.900 0.022 0.000 1.212 195 G CA 1.286 46.400 45.100 0.023 0.000 0.979 195 G HN 2.378 nan 8.290 nan 0.000 0.557 196 S N 0.608 116.323 115.700 0.025 0.000 2.603 196 S HA 0.457 4.926 4.470 -0.002 0.000 0.229 196 S C 1.390 176.005 174.600 0.025 0.000 0.972 196 S CA 1.129 59.342 58.200 0.022 0.000 0.935 196 S CB -0.224 62.989 63.200 0.023 0.000 0.769 196 S HN 2.714 nan 8.310 nan 0.000 0.536 197 G N 0.025 108.845 108.800 0.033 0.000 2.402 197 G HA2 0.229 4.188 3.960 -0.002 0.000 0.666 197 G HA3 0.229 4.188 3.960 -0.002 0.000 0.666 197 G C -1.705 173.233 174.900 0.063 0.000 1.402 197 G CA -1.094 44.030 45.100 0.039 0.000 0.920 197 G HN 0.234 nan 8.290 nan 0.000 0.651 198 E N 0.755 121.001 120.200 0.077 0.000 2.302 198 E HA 0.354 4.703 4.350 -0.002 0.000 0.263 198 E C -0.350 176.334 176.600 0.141 0.000 0.897 198 E CA -0.918 55.554 56.400 0.119 0.000 0.809 198 E CB 1.322 31.098 29.700 0.127 0.000 1.270 198 E HN 0.355 nan 8.360 nan 0.000 0.410 199 N N 0.912 119.694 118.700 0.137 0.000 2.171 199 N HA 0.129 4.868 4.740 -0.002 0.000 0.212 199 N C -0.362 175.260 175.510 0.187 0.000 1.184 199 N CA 0.044 53.168 53.050 0.122 0.000 0.888 199 N CB 0.594 39.100 38.487 0.033 0.000 1.038 199 N HN 0.264 nan 8.380 nan 0.000 0.517 200 c N 0.238 118.975 118.600 0.228 0.000 2.531 200 c HA 0.714 5.283 4.570 -0.002 0.000 0.369 200 c C 0.214 174.483 174.090 0.298 0.000 1.258 200 c CA -0.532 55.937 56.329 0.233 0.000 1.876 200 c CB 2.132 44.764 42.510 0.203 0.000 2.256 200 c HN -0.047 nan 8.230 nan 0.000 0.510 201 V N 1.759 121.813 119.914 0.234 0.000 2.709 201 V HA 0.673 4.792 4.120 -0.002 0.000 0.308 201 V C -0.441 175.631 176.094 -0.037 0.000 1.062 201 V CA -0.386 61.975 62.300 0.102 0.000 0.901 201 V CB 1.659 33.451 31.823 -0.052 0.000 1.003 201 V HN 0.800 nan 8.190 nan 0.000 0.425 202 V N 2.616 122.409 119.914 -0.202 0.000 2.864 202 V HA 0.797 4.915 4.120 -0.002 0.000 0.314 202 V C -0.833 175.079 176.094 -0.303 0.000 1.073 202 V CA -1.070 61.000 62.300 -0.383 0.000 0.956 202 V CB 1.954 33.299 31.823 -0.797 0.000 1.023 202 V HN 0.736 nan 8.190 nan 0.000 0.435 203 L N 3.813 124.866 121.223 -0.284 0.000 2.257 203 L HA 0.587 4.925 4.340 -0.002 0.000 0.290 203 L C -0.236 176.579 176.870 -0.092 0.000 1.044 203 L CA 0.008 54.757 54.840 -0.152 0.000 0.810 203 L CB 0.586 42.549 42.059 -0.160 0.000 1.193 203 L HN 0.751 nan 8.230 nan 0.000 0.425 204 L N 3.115 124.327 121.223 -0.018 0.000 2.476 204 L HA 0.243 4.581 4.340 -0.002 0.000 0.255 204 L C 1.623 178.492 176.870 -0.002 0.000 1.218 204 L CA 0.074 54.905 54.840 -0.015 0.000 0.819 204 L CB 0.533 42.601 42.059 0.016 0.000 1.119 204 L HN 0.790 nan 8.230 nan 0.000 0.485 205 T N -2.984 111.571 114.554 0.001 0.000 3.098 205 T HA -0.083 4.265 4.350 -0.002 0.000 0.266 205 T C 0.973 175.678 174.700 0.008 0.000 1.145 205 T CA 0.863 62.966 62.100 0.004 0.000 1.092 205 T CB -0.575 68.298 68.868 0.008 0.000 0.908 205 T HN 0.719 nan 8.240 nan 0.000 0.526 206 N N 0.652 119.359 118.700 0.013 0.000 2.230 206 N HA 0.286 5.024 4.740 -0.002 0.000 0.202 206 N C 1.448 176.968 175.510 0.017 0.000 1.119 206 N CA 0.253 53.309 53.050 0.012 0.000 0.851 206 N CB -0.123 38.370 38.487 0.009 0.000 0.990 206 N HN 0.503 nan 8.380 nan 0.000 0.497 207 G N -0.153 108.665 108.800 0.030 0.000 2.205 207 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.261 207 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.261 207 G C -0.075 174.887 174.900 0.103 0.000 0.980 207 G CA 0.350 45.485 45.100 0.057 0.000 0.632 207 G HN 0.386 nan 8.290 nan 0.000 0.533 208 K N -0.321 120.120 120.400 0.069 0.000 2.107 208 K HA 0.514 4.832 4.320 -0.002 0.000 0.251 208 K C 0.108 176.849 176.600 0.235 0.000 1.012 208 K CA -0.531 55.781 56.287 0.042 0.000 0.920 208 K CB 0.632 33.135 32.500 0.005 0.000 1.033 208 K HN 0.221 nan 8.250 nan 0.000 0.478 209 W N 0.382 121.609 121.300 -0.123 0.000 2.509 209 W HA 0.377 5.036 4.660 -0.001 0.000 0.351 209 W C 0.304 176.880 176.519 0.096 0.000 1.107 209 W CA -0.800 56.465 57.345 -0.133 0.000 1.264 209 W CB 0.029 29.202 29.460 -0.478 0.000 1.312 209 W HN 0.522 nan 8.180 nan 0.000 0.608 210 N N 1.314 120.207 118.700 0.321 0.000 2.287 210 N HA 0.166 4.905 4.740 -0.002 0.000 0.289 210 N C -1.582 174.088 175.510 0.266 0.000 1.066 210 N CA -0.488 52.731 53.050 0.281 0.000 0.841 210 N CB 1.340 39.889 38.487 0.104 0.000 1.599 210 N HN 0.333 nan 8.380 nan 0.000 0.476 211 D N 1.387 121.954 120.400 0.278 0.000 2.304 211 D HA 0.417 5.056 4.640 -0.002 0.000 0.250 211 D C 0.208 176.604 176.300 0.159 0.000 1.107 211 D CA -0.326 53.827 54.000 0.255 0.000 0.885 211 D CB 1.181 42.124 40.800 0.239 0.000 1.192 211 D HN 0.298 nan 8.370 nan 0.000 0.436 212 V N -2.553 117.466 119.914 0.175 0.000 3.160 212 V HA 0.669 4.787 4.120 -0.002 0.000 0.310 212 V C -3.041 173.201 176.094 0.246 0.000 1.181 212 V CA -2.737 59.673 62.300 0.184 0.000 1.047 212 V CB 1.681 33.587 31.823 0.138 0.000 1.068 212 V HN 0.284 nan 8.190 nan 0.000 0.441 213 P HA 0.302 nan 4.420 nan 0.000 0.271 213 P C 0.535 178.013 177.300 0.296 0.000 1.220 213 P CA -0.010 63.220 63.100 0.216 0.000 0.768 213 P CB 0.696 32.498 31.700 0.171 0.000 0.848 214 c N 1.451 120.177 118.600 0.210 0.000 2.419 214 c HA -0.104 4.465 4.570 -0.002 0.000 0.283 214 c C 2.356 176.555 174.090 0.182 0.000 1.373 214 c CA 1.666 58.097 56.329 0.170 0.000 1.781 214 c CB -1.692 40.840 42.510 0.037 0.000 1.886 214 c HN 0.625 nan 8.230 nan 0.000 0.520 215 S N -0.395 115.402 115.700 0.162 0.000 2.562 215 S HA 0.006 4.474 4.470 -0.002 0.000 0.221 215 S C -0.008 174.680 174.600 0.148 0.000 0.975 215 S CA 0.386 58.660 58.200 0.124 0.000 0.918 215 S CB -0.270 62.976 63.200 0.077 0.000 0.772 215 S HN 0.525 nan 8.310 nan 0.000 0.531 216 D N 2.146 122.684 120.400 0.230 0.000 2.329 216 D HA 0.466 5.105 4.640 -0.002 0.000 0.246 216 D C -0.500 175.851 176.300 0.084 0.000 1.111 216 D CA 0.030 54.093 54.000 0.106 0.000 0.941 216 D CB 1.393 42.265 40.800 0.119 0.000 1.169 216 D HN 0.103 nan 8.370 nan 0.000 0.441 217 S N 0.575 116.098 115.700 -0.294 0.000 2.437 217 S HA 0.635 5.104 4.470 -0.002 0.000 0.305 217 S C -0.704 173.435 174.600 -0.767 0.000 1.109 217 S CA -0.528 57.512 58.200 -0.268 0.000 1.099 217 S CB 0.332 63.443 63.200 -0.149 0.000 1.004 217 S HN 0.240 nan 8.310 nan 0.000 0.475 218 F N 0.520 120.377 119.950 -0.155 0.000 2.692 218 F HA 0.511 5.037 4.527 -0.003 0.000 0.320 218 F C 0.010 175.744 175.800 -0.109 0.000 1.123 218 F CA -1.222 56.608 58.000 -0.284 0.000 0.961 218 F CB 0.772 39.345 39.000 -0.711 0.000 1.383 218 F HN 0.266 nan 8.300 nan 0.000 0.483 219 L N 1.220 122.517 121.223 0.123 0.000 2.475 219 L HA 0.507 4.845 4.340 -0.002 0.000 0.250 219 L C -0.381 176.583 176.870 0.157 0.000 1.224 219 L CA -0.575 54.331 54.840 0.110 0.000 0.821 219 L CB 0.809 42.911 42.059 0.071 0.000 1.141 219 L HN 0.399 nan 8.230 nan 0.000 0.494 220 V N 1.136 121.143 119.914 0.156 0.000 2.789 220 V HA 0.509 4.628 4.120 -0.002 0.000 0.311 220 V C -0.809 175.355 176.094 0.117 0.000 1.073 220 V CA -0.506 61.901 62.300 0.178 0.000 0.921 220 V CB 2.319 34.259 31.823 0.196 0.000 1.009 220 V HN 0.344 nan 8.190 nan 0.000 0.426 221 V N 6.014 125.982 119.914 0.090 0.000 2.384 221 V HA 0.468 4.586 4.120 -0.002 0.000 0.287 221 V C 0.054 176.200 176.094 0.087 0.000 1.020 221 V CA -0.449 61.904 62.300 0.088 0.000 0.850 221 V CB 1.354 33.195 31.823 0.030 0.000 0.987 221 V HN 1.039 nan 8.190 nan 0.000 0.436 222 c N 3.925 122.591 118.600 0.109 0.000 2.364 222 c HA 0.615 5.183 4.570 -0.002 0.000 0.356 222 c C 0.294 174.312 174.090 -0.119 0.000 1.201 222 c CA -0.561 55.735 56.329 -0.056 0.000 2.227 222 c CB 0.948 43.428 42.510 -0.050 0.000 2.387 222 c HN 0.953 nan 8.230 nan 0.000 0.546 223 E N 0.880 120.814 120.200 -0.444 0.000 2.210 223 E HA 0.677 5.026 4.350 -0.002 0.000 0.266 223 E C -1.739 174.368 176.600 -0.822 0.000 0.883 223 E CA -0.279 55.876 56.400 -0.408 0.000 0.761 223 E CB 0.913 30.545 29.700 -0.113 0.000 1.156 223 E HN 0.554 nan 8.360 nan 0.000 0.412 224 F N 1.183 121.079 119.950 -0.090 0.000 2.603 224 F HA 0.432 4.958 4.527 -0.001 0.000 0.317 224 F C 0.367 176.143 175.800 -0.041 0.000 1.066 224 F CA -0.646 57.353 58.000 -0.003 0.000 0.941 224 F CB 2.109 41.163 39.000 0.091 0.000 1.291 224 F HN 0.486 nan 8.300 nan 0.000 0.472 225 S N 0.000 115.815 115.700 0.192 0.000 2.498 225 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 225 S CA 0.000 58.231 58.200 0.051 0.000 1.107 225 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517