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 2gon_1_A DATA FIRST_RESID 144 DATA SEQUENCE HQAISPRTLN AWVKVVEEKA FSPEVIPXFS ALSEGATPQD LNTXLNTVGG DATA SEQUENCE HQAAXQXLKE TINEEAAEWD RLHPVHXXXX XXXXXREPRG SDIAGTTSTL DATA SEQUENCE QEQIGWXTHN PPIPVGEIYK RWIILGLNKI VRXYS 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 144 H HA 0.000 nan 4.556 nan 0.000 0.296 144 H C 0.000 175.317 175.328 -0.018 0.000 0.993 144 H CA 0.000 56.036 56.048 -0.019 0.000 1.023 144 H CB 0.000 29.749 29.762 -0.021 0.000 1.292 145 Q N 2.340 121.689 119.800 -0.752 0.000 2.347 145 Q HA 0.638 4.974 4.340 -0.005 0.000 0.271 145 Q C -1.061 174.483 176.000 -0.759 0.000 1.064 145 Q CA -0.183 55.239 55.803 -0.636 0.000 0.800 145 Q CB 2.167 30.746 28.738 -0.266 0.000 1.304 145 Q HN 0.738 nan 8.270 nan 0.000 0.438 146 A N 3.694 126.248 122.820 -0.444 0.000 2.565 146 A HA 0.126 4.443 4.320 -0.005 0.000 0.237 146 A C 0.195 177.704 177.584 -0.124 0.000 1.053 146 A CA -0.112 51.837 52.037 -0.147 0.000 0.755 146 A CB -0.359 18.642 19.000 0.001 0.000 0.980 146 A HN 0.960 nan 8.150 nan 0.000 0.506 147 I N 2.767 123.293 120.570 -0.073 0.000 3.275 147 I HA -0.118 4.049 4.170 -0.005 0.000 0.345 147 I C 1.170 177.261 176.117 -0.044 0.000 1.202 147 I CA 0.991 62.255 61.300 -0.060 0.000 1.483 147 I CB 0.322 38.299 38.000 -0.039 0.000 1.293 147 I HN 0.880 nan 8.210 nan 0.000 0.508 148 S N 7.120 122.792 115.700 -0.046 0.000 2.573 148 S HA 0.247 4.714 4.470 -0.005 0.000 0.277 148 S C -1.628 172.970 174.600 -0.003 0.000 1.346 148 S CA -0.791 57.393 58.200 -0.027 0.000 1.034 148 S CB 0.980 64.163 63.200 -0.029 0.000 0.879 148 S HN 0.583 nan 8.310 nan 0.000 0.528 149 P HA -0.014 nan 4.420 nan 0.000 0.218 149 P C 1.604 178.919 177.300 0.025 0.000 1.149 149 P CA 0.817 63.929 63.100 0.020 0.000 0.817 149 P CB 0.051 31.760 31.700 0.016 0.000 0.785 150 R N -0.686 119.823 120.500 0.015 0.000 2.080 150 R HA -0.121 4.216 4.340 -0.005 0.000 0.236 150 R C 2.209 178.526 176.300 0.029 0.000 1.137 150 R CA 2.351 58.461 56.100 0.017 0.000 0.943 150 R CB -1.179 29.124 30.300 0.004 0.000 0.846 150 R HN 0.094 nan 8.270 nan 0.000 0.431 151 T N 1.345 115.910 114.554 0.018 0.000 2.635 151 T HA -0.183 4.164 4.350 -0.005 0.000 0.267 151 T C 1.729 176.478 174.700 0.081 0.000 1.040 151 T CA 1.420 63.535 62.100 0.026 0.000 1.156 151 T CB -0.228 68.629 68.868 -0.019 0.000 0.863 151 T HN 0.149 nan 8.240 nan 0.000 0.430 152 L N 1.122 122.392 121.223 0.079 0.000 2.013 152 L HA -0.195 4.142 4.340 -0.005 0.000 0.212 152 L C 2.614 179.582 176.870 0.163 0.000 1.073 152 L CA 1.820 56.743 54.840 0.138 0.000 0.753 152 L CB -0.678 41.439 42.059 0.097 0.000 0.890 152 L HN 0.361 nan 8.230 nan 0.000 0.432 153 N N 0.101 118.859 118.700 0.097 0.000 2.188 153 N HA -0.132 4.605 4.740 -0.005 0.000 0.184 153 N C 1.730 177.276 175.510 0.060 0.000 1.018 153 N CA 1.457 54.546 53.050 0.065 0.000 0.858 153 N CB 0.023 38.533 38.487 0.039 0.000 0.989 153 N HN 0.270 nan 8.380 nan 0.000 0.426 154 A N 0.396 123.265 122.820 0.081 0.000 1.877 154 A HA -0.161 4.155 4.320 -0.005 0.000 0.216 154 A C 2.173 179.832 177.584 0.126 0.000 1.186 154 A CA 1.329 53.414 52.037 0.080 0.000 0.620 154 A CB -1.544 17.504 19.000 0.081 0.000 0.822 154 A HN 0.709 nan 8.150 nan 0.000 0.443 155 W N 0.744 122.043 121.300 -0.002 0.000 2.342 155 W HA -0.179 4.479 4.660 -0.004 0.000 0.297 155 W C 1.670 178.188 176.519 -0.002 0.000 1.213 155 W CA 1.943 59.295 57.345 0.013 0.000 1.251 155 W CB -0.102 29.385 29.460 0.045 0.000 1.136 155 W HN 0.202 nan 8.180 nan 0.000 0.526 156 V N 1.935 121.799 119.914 -0.083 0.000 2.343 156 V HA -0.325 3.792 4.120 -0.005 0.000 0.247 156 V C 2.538 178.501 176.094 -0.219 0.000 1.051 156 V CA 2.114 64.297 62.300 -0.196 0.000 1.036 156 V CB -0.765 31.030 31.823 -0.046 0.000 0.654 156 V HN 0.051 nan 8.190 nan 0.000 0.451 157 K N -0.218 120.101 120.400 -0.135 0.000 2.103 157 K HA -0.021 4.296 4.320 -0.005 0.000 0.204 157 K C 2.138 178.633 176.600 -0.175 0.000 1.052 157 K CA 0.907 57.122 56.287 -0.120 0.000 0.945 157 K CB -0.735 31.729 32.500 -0.061 0.000 0.722 157 K HN 0.401 nan 8.250 nan 0.000 0.443 158 V N 1.515 121.306 119.914 -0.206 0.000 2.282 158 V HA -0.225 3.891 4.120 -0.005 0.000 0.249 158 V C 2.514 178.346 176.094 -0.436 0.000 1.057 158 V CA 1.658 63.803 62.300 -0.258 0.000 1.032 158 V CB -0.462 31.253 31.823 -0.181 0.000 0.645 158 V HN -0.020 nan 8.190 nan 0.000 0.447 159 V N -0.732 118.778 119.914 -0.673 0.000 2.488 159 V HA -0.185 3.932 4.120 -0.005 0.000 0.246 159 V C 2.354 178.167 176.094 -0.468 0.000 1.046 159 V CA 1.610 63.437 62.300 -0.788 0.000 1.053 159 V CB -0.597 30.615 31.823 -1.018 0.000 0.679 159 V HN 0.579 nan 8.190 nan 0.000 0.458 160 E N 0.078 120.099 120.200 -0.298 0.000 2.065 160 E HA -0.333 4.013 4.350 -0.005 0.000 0.201 160 E C 2.269 178.792 176.600 -0.128 0.000 1.016 160 E CA 2.115 58.428 56.400 -0.145 0.000 0.818 160 E CB -0.087 29.544 29.700 -0.115 0.000 0.749 160 E HN 0.732 nan 8.360 nan 0.000 0.453 161 E N 0.246 120.351 120.200 -0.158 0.000 2.140 161 E HA -0.092 4.255 4.350 -0.005 0.000 0.191 161 E C 1.444 177.972 176.600 -0.120 0.000 0.973 161 E CA 0.592 56.924 56.400 -0.113 0.000 0.829 161 E CB 0.283 29.925 29.700 -0.097 0.000 0.781 161 E HN 0.028 nan 8.360 nan 0.000 0.466 162 K N 0.046 120.330 120.400 -0.195 0.000 2.353 162 K HA 0.234 4.551 4.320 -0.005 0.000 0.195 162 K C 1.129 177.576 176.600 -0.254 0.000 1.031 162 K CA 0.407 56.583 56.287 -0.185 0.000 1.079 162 K CB 0.955 33.344 32.500 -0.184 0.000 0.857 162 K HN 0.188 nan 8.250 nan 0.000 0.535 163 A N 2.134 124.731 122.820 -0.372 0.000 5.149 163 A HA -0.294 4.022 4.320 -0.005 0.000 0.344 163 A C 0.309 177.163 177.584 -1.217 0.000 1.715 163 A CA 1.930 53.622 52.037 -0.575 0.000 0.700 163 A CB -1.486 17.532 19.000 0.029 0.000 1.461 163 A HN 0.334 nan 8.150 nan 0.000 0.399 164 F N 0.545 120.236 119.950 -0.433 0.000 2.577 164 F HA 0.528 5.052 4.527 -0.006 0.000 0.342 164 F C 0.772 176.450 175.800 -0.203 0.000 1.479 164 F CA 0.423 58.144 58.000 -0.464 0.000 1.110 164 F CB 1.053 39.537 39.000 -0.860 0.000 1.306 164 F HN 0.534 nan 8.300 nan 0.000 0.554 165 S N 2.308 117.983 115.700 -0.042 0.000 2.572 165 S HA 0.160 4.627 4.470 -0.005 0.000 0.279 165 S C -0.947 173.666 174.600 0.021 0.000 1.341 165 S CA -1.057 57.150 58.200 0.011 0.000 1.043 165 S CB 0.897 64.088 63.200 -0.016 0.000 0.887 165 S HN 0.167 nan 8.310 nan 0.000 0.516 166 P HA -0.104 nan 4.420 nan 0.000 0.220 166 P C 0.762 178.090 177.300 0.046 0.000 1.144 166 P CA 1.015 64.143 63.100 0.047 0.000 0.800 166 P CB 0.097 31.824 31.700 0.044 0.000 0.772 167 E N -0.590 119.628 120.200 0.030 0.000 2.418 167 E HA -0.056 4.291 4.350 -0.005 0.000 0.197 167 E C 1.831 178.464 176.600 0.054 0.000 1.026 167 E CA 0.237 56.658 56.400 0.034 0.000 0.862 167 E CB -0.912 28.798 29.700 0.016 0.000 0.799 167 E HN -0.007 nan 8.360 nan 0.000 0.518 168 V N 0.489 120.429 119.914 0.042 0.000 2.490 168 V HA -0.245 3.872 4.120 -0.005 0.000 0.250 168 V C 2.003 178.241 176.094 0.240 0.000 1.061 168 V CA 1.351 63.707 62.300 0.093 0.000 1.064 168 V CB -0.385 31.426 31.823 -0.020 0.000 0.670 168 V HN 0.329 nan 8.190 nan 0.000 0.461 169 I N 0.199 120.872 120.570 0.171 0.000 2.163 169 I HA -0.047 4.120 4.170 -0.005 0.000 0.240 169 I C -0.763 175.467 176.117 0.190 0.000 1.081 169 I CA 0.560 61.972 61.300 0.187 0.000 1.353 169 I CB -1.470 36.602 38.000 0.120 0.000 1.054 169 I HN 0.375 nan 8.210 nan 0.000 0.407 173 S N 0.844 116.465 115.700 -0.132 0.000 2.370 173 S HA -0.101 4.366 4.470 -0.005 0.000 0.226 173 S C 2.143 176.597 174.600 -0.244 0.000 1.033 173 S CA 1.878 59.943 58.200 -0.225 0.000 1.011 173 S CB -0.639 62.545 63.200 -0.025 0.000 0.852 173 S HN 0.623 nan 8.310 nan 0.000 0.457 174 A N 1.157 123.892 122.820 -0.141 0.000 1.877 174 A HA 0.074 4.391 4.320 -0.005 0.000 0.216 174 A C 2.085 179.570 177.584 -0.164 0.000 1.186 174 A CA 1.357 53.326 52.037 -0.113 0.000 0.620 174 A CB -0.732 18.241 19.000 -0.045 0.000 0.822 174 A HN 0.570 nan 8.150 nan 0.000 0.443 175 L N 0.511 121.614 121.223 -0.201 0.000 2.465 175 L HA -0.046 4.291 4.340 -0.005 0.000 0.224 175 L C 1.956 178.622 176.870 -0.341 0.000 1.145 175 L CA 1.090 55.806 54.840 -0.207 0.000 0.834 175 L CB -0.082 41.911 42.059 -0.111 0.000 0.944 175 L HN 0.545 nan 8.230 nan 0.000 0.451 176 S N -2.548 112.841 115.700 -0.519 0.000 2.593 176 S HA 0.132 4.599 4.470 -0.005 0.000 0.236 176 S C 0.411 174.796 174.600 -0.358 0.000 0.991 176 S CA -0.618 57.242 58.200 -0.568 0.000 0.963 176 S CB -0.200 62.352 63.200 -1.081 0.000 0.865 176 S HN 0.257 nan 8.310 nan 0.000 0.488 177 E N 1.694 121.739 120.200 -0.257 0.000 2.606 177 E HA 0.293 4.640 4.350 -0.005 0.000 0.248 177 E C 1.084 177.605 176.600 -0.132 0.000 1.005 177 E CA 0.763 57.062 56.400 -0.169 0.000 0.946 177 E CB -0.151 29.475 29.700 -0.125 0.000 0.928 177 E HN 0.648 nan 8.360 nan 0.000 0.494 178 G N 2.513 111.248 108.800 -0.109 0.000 2.155 178 G HA2 -0.333 3.624 3.960 -0.005 0.000 0.257 178 G HA3 -0.333 3.624 3.960 -0.005 0.000 0.257 178 G C 0.372 175.234 174.900 -0.064 0.000 0.983 178 G CA 0.012 45.068 45.100 -0.073 0.000 0.676 178 G HN 0.778 nan 8.290 nan 0.000 0.528 179 A N 0.362 123.126 122.820 -0.094 0.000 2.445 179 A HA 0.677 4.994 4.320 -0.005 0.000 0.242 179 A C 1.143 178.718 177.584 -0.014 0.000 1.075 179 A CA 1.069 53.065 52.037 -0.069 0.000 0.777 179 A CB 0.186 19.112 19.000 -0.124 0.000 1.013 179 A HN 1.749 nan 8.150 nan 0.000 0.493 180 T N 0.279 114.855 114.554 0.038 0.000 2.828 180 T HA 0.381 4.727 4.350 -0.005 0.000 0.290 180 T C -1.934 172.819 174.700 0.088 0.000 1.019 180 T CA -1.204 60.934 62.100 0.063 0.000 1.031 180 T CB 0.518 69.435 68.868 0.082 0.000 1.001 180 T HN 0.339 nan 8.240 nan 0.000 0.531 181 P HA -0.170 nan 4.420 nan 0.000 0.216 181 P C 1.788 179.204 177.300 0.194 0.000 1.153 181 P CA 1.193 64.429 63.100 0.226 0.000 0.858 181 P CB 0.022 31.739 31.700 0.028 0.000 0.789 182 Q N -0.334 119.528 119.800 0.104 0.000 2.061 182 Q HA -0.226 4.110 4.340 -0.005 0.000 0.204 182 Q C 1.626 177.687 176.000 0.102 0.000 0.984 182 Q CA 1.816 57.674 55.803 0.092 0.000 0.846 182 Q CB -0.511 28.259 28.738 0.053 0.000 0.902 182 Q HN 0.169 nan 8.270 nan 0.000 0.421 183 D N 0.370 120.824 120.400 0.091 0.000 2.123 183 D HA -0.172 4.465 4.640 -0.005 0.000 0.196 183 D C 2.008 178.331 176.300 0.039 0.000 0.992 183 D CA 1.091 55.125 54.000 0.058 0.000 0.833 183 D CB -0.203 40.611 40.800 0.024 0.000 0.954 183 D HN 0.325 nan 8.370 nan 0.000 0.455 184 L N 0.724 121.980 121.223 0.054 0.000 2.093 184 L HA -0.140 4.197 4.340 -0.005 0.000 0.208 184 L C 2.107 179.022 176.870 0.073 0.000 1.085 184 L CA 0.750 55.600 54.840 0.017 0.000 0.755 184 L CB -0.352 41.675 42.059 -0.053 0.000 0.904 184 L HN -0.028 nan 8.230 nan 0.000 0.435 185 N N -0.548 118.258 118.700 0.177 0.000 2.188 185 N HA -0.072 4.665 4.740 -0.005 0.000 0.184 185 N C 1.019 176.606 175.510 0.128 0.000 1.018 185 N CA 0.753 53.910 53.050 0.177 0.000 0.858 185 N CB -0.434 38.173 38.487 0.199 0.000 0.989 185 N HN 0.251 nan 8.380 nan 0.000 0.426 189 N N 0.551 119.364 118.700 0.188 0.000 2.467 189 N HA -0.036 4.701 4.740 -0.005 0.000 0.184 189 N C 1.584 177.185 175.510 0.153 0.000 1.106 189 N CA 1.638 54.780 53.050 0.154 0.000 0.892 189 N CB 0.216 38.776 38.487 0.122 0.000 0.969 189 N HN 0.496 nan 8.380 nan 0.000 0.454 190 T N -2.671 111.997 114.554 0.190 0.000 3.100 190 T HA 0.129 4.476 4.350 -0.005 0.000 0.253 190 T C 0.838 175.626 174.700 0.146 0.000 1.118 190 T CA -0.106 62.091 62.100 0.162 0.000 1.058 190 T CB -0.121 68.855 68.868 0.180 0.000 0.953 190 T HN -0.261 nan 8.240 nan 0.000 0.515 191 V N 2.541 122.565 119.914 0.184 0.000 2.479 191 V HA 0.476 4.592 4.120 -0.005 0.000 0.281 191 V C 1.298 177.479 176.094 0.146 0.000 1.031 191 V CA -0.468 61.916 62.300 0.139 0.000 1.038 191 V CB 0.258 32.201 31.823 0.200 0.000 0.981 191 V HN 0.601 nan 8.190 nan 0.000 0.478 192 G N 3.874 112.745 108.800 0.118 0.000 2.380 192 G HA2 0.505 4.462 3.960 -0.005 0.000 0.262 192 G HA3 0.505 4.462 3.960 -0.005 0.000 0.262 192 G C 0.681 175.664 174.900 0.138 0.000 1.243 192 G CA 0.581 45.742 45.100 0.101 0.000 0.865 192 G HN 1.457 nan 8.290 nan 0.000 0.513 193 G N 2.353 111.202 108.800 0.082 0.000 2.547 193 G HA2 -0.187 3.769 3.960 -0.005 0.000 0.271 193 G HA3 -0.187 3.769 3.960 -0.005 0.000 0.271 193 G C 0.327 175.310 174.900 0.139 0.000 1.209 193 G CA 0.587 45.699 45.100 0.019 0.000 0.959 193 G HN 1.985 nan 8.290 nan 0.000 0.563 194 H N -0.826 118.323 119.070 0.131 0.000 2.677 194 H HA -0.132 4.421 4.556 -0.005 0.000 0.321 194 H C 1.731 177.122 175.328 0.107 0.000 1.171 194 H CA 0.893 57.049 56.048 0.180 0.000 1.139 194 H CB -0.742 29.202 29.762 0.304 0.000 1.515 194 H HN 0.497 nan 8.280 nan 0.000 0.423 195 Q N 0.087 119.971 119.800 0.140 0.000 2.123 195 Q HA 0.059 4.396 4.340 -0.005 0.000 0.199 195 Q C 2.519 178.563 176.000 0.073 0.000 0.966 195 Q CA 1.331 57.191 55.803 0.095 0.000 0.845 195 Q CB -0.137 28.636 28.738 0.060 0.000 0.907 195 Q HN 0.722 nan 8.270 nan 0.000 0.439 196 A N 1.229 124.093 122.820 0.073 0.000 1.877 196 A HA 0.045 4.362 4.320 -0.005 0.000 0.216 196 A C 1.462 179.062 177.584 0.027 0.000 1.186 196 A CA 1.195 53.261 52.037 0.048 0.000 0.620 196 A CB -0.868 18.160 19.000 0.047 0.000 0.822 196 A HN 0.353 nan 8.150 nan 0.000 0.443 202 K N 0.605 121.012 120.400 0.013 0.000 2.097 202 K HA -0.132 4.185 4.320 -0.005 0.000 0.206 202 K C 1.502 178.110 176.600 0.013 0.000 1.049 202 K CA 2.042 58.350 56.287 0.036 0.000 0.933 202 K CB -0.043 32.480 32.500 0.038 0.000 0.717 202 K HN 0.498 nan 8.250 nan 0.000 0.442 203 E N 0.025 120.221 120.200 -0.006 0.000 2.077 203 E HA -0.127 4.220 4.350 -0.005 0.000 0.193 203 E C 2.003 178.580 176.600 -0.039 0.000 0.989 203 E CA 1.405 57.792 56.400 -0.021 0.000 0.800 203 E CB -0.045 29.642 29.700 -0.022 0.000 0.746 203 E HN 0.226 nan 8.360 nan 0.000 0.452 204 T N 1.293 115.826 114.554 -0.035 0.000 2.708 204 T HA -0.132 4.215 4.350 -0.005 0.000 0.266 204 T C 1.964 176.614 174.700 -0.083 0.000 1.037 204 T CA 0.929 62.997 62.100 -0.053 0.000 1.146 204 T CB -0.216 68.633 68.868 -0.032 0.000 0.865 204 T HN 0.097 nan 8.240 nan 0.000 0.435 205 I N 1.631 122.194 120.570 -0.012 0.000 2.118 205 I HA -0.247 3.920 4.170 -0.005 0.000 0.241 205 I C 2.467 178.496 176.117 -0.147 0.000 1.070 205 I CA 1.114 62.428 61.300 0.023 0.000 1.327 205 I CB -0.411 37.722 38.000 0.222 0.000 1.034 205 I HN 0.188 nan 8.210 nan 0.000 0.405 206 N N 0.720 119.368 118.700 -0.086 0.000 2.166 206 N HA -0.189 4.548 4.740 -0.005 0.000 0.186 206 N C 1.740 177.150 175.510 -0.166 0.000 1.019 206 N CA 1.337 54.323 53.050 -0.106 0.000 0.856 206 N CB -0.269 38.188 38.487 -0.050 0.000 0.993 206 N HN 0.469 nan 8.380 nan 0.000 0.426 207 E N 0.576 120.677 120.200 -0.165 0.000 2.077 207 E HA -0.124 4.223 4.350 -0.005 0.000 0.193 207 E C 1.644 178.075 176.600 -0.280 0.000 0.989 207 E CA 0.775 57.072 56.400 -0.171 0.000 0.800 207 E CB 0.064 29.690 29.700 -0.123 0.000 0.746 207 E HN 0.283 nan 8.360 nan 0.000 0.452 208 E N 0.504 120.408 120.200 -0.494 0.000 2.072 208 E HA -0.138 4.209 4.350 -0.005 0.000 0.191 208 E C 2.090 178.096 176.600 -0.990 0.000 0.985 208 E CA 0.983 56.872 56.400 -0.852 0.000 0.801 208 E CB -0.310 28.407 29.700 -1.639 0.000 0.750 208 E HN 0.247 nan 8.360 nan 0.000 0.452 209 A N 1.565 123.775 122.820 -1.017 0.000 1.908 209 A HA -0.146 4.170 4.320 -0.005 0.000 0.218 209 A C 2.415 179.934 177.584 -0.109 0.000 1.181 209 A CA 2.267 53.999 52.037 -0.508 0.000 0.627 209 A CB -0.591 18.272 19.000 -0.229 0.000 0.818 209 A HN 0.271 nan 8.150 nan 0.000 0.445 210 A N -0.477 122.271 122.820 -0.120 0.000 1.930 210 A HA -0.086 4.231 4.320 -0.005 0.000 0.217 210 A C 1.957 179.544 177.584 0.004 0.000 1.175 210 A CA 2.012 54.031 52.037 -0.030 0.000 0.627 210 A CB -0.413 18.559 19.000 -0.047 0.000 0.815 210 A HN 0.578 nan 8.150 nan 0.000 0.443 211 E N -0.541 119.640 120.200 -0.033 0.000 2.072 211 E HA -0.196 4.151 4.350 -0.005 0.000 0.191 211 E C 1.810 178.478 176.600 0.113 0.000 0.985 211 E CA 1.350 57.757 56.400 0.011 0.000 0.801 211 E CB -0.433 29.255 29.700 -0.021 0.000 0.750 211 E HN 0.695 nan 8.360 nan 0.000 0.452 212 W N 1.592 122.905 121.300 0.021 0.000 2.333 212 W HA -0.221 4.435 4.660 -0.006 0.000 0.316 212 W C 1.037 177.692 176.519 0.227 0.000 1.215 212 W CA 2.148 59.606 57.345 0.188 0.000 1.278 212 W CB -0.528 29.055 29.460 0.206 0.000 1.154 212 W HN 0.129 nan 8.180 nan 0.000 0.486 213 D N -0.176 120.417 120.400 0.323 0.000 2.149 213 D HA -0.214 4.423 4.640 -0.005 0.000 0.198 213 D C 2.205 178.544 176.300 0.066 0.000 0.990 213 D CA 1.557 55.676 54.000 0.198 0.000 0.839 213 D CB -0.596 40.297 40.800 0.154 0.000 0.948 213 D HN 0.248 nan 8.370 nan 0.000 0.460 214 R N 0.234 120.753 120.500 0.032 0.000 2.120 214 R HA -0.036 4.301 4.340 -0.005 0.000 0.234 214 R C 1.862 178.106 176.300 -0.093 0.000 1.123 214 R CA 0.750 56.836 56.100 -0.024 0.000 0.975 214 R CB -0.072 30.215 30.300 -0.023 0.000 0.866 214 R HN 0.209 nan 8.270 nan 0.000 0.446 215 L N -0.718 120.409 121.223 -0.159 0.000 2.607 215 L HA 0.108 4.444 4.340 -0.005 0.000 0.228 215 L C -0.151 176.303 176.870 -0.693 0.000 1.123 215 L CA 0.108 54.719 54.840 -0.382 0.000 0.890 215 L CB 0.308 42.109 42.059 -0.431 0.000 1.103 215 L HN 0.169 nan 8.230 nan 0.000 0.468 216 H N -0.729 118.153 119.070 -0.314 0.000 2.607 216 H HA 0.275 4.828 4.556 -0.005 0.000 0.248 216 H C -2.403 172.858 175.328 -0.110 0.000 1.355 216 H CA -1.805 54.073 56.048 -0.284 0.000 1.524 216 H CB 0.338 29.809 29.762 -0.484 0.000 1.563 216 H HN -0.085 nan 8.280 nan 0.000 0.509 217 P HA 0.006 nan 4.420 nan 0.000 0.272 217 P C 0.215 177.556 177.300 0.068 0.000 1.223 217 P CA -0.398 62.717 63.100 0.024 0.000 0.784 217 P CB 0.992 32.688 31.700 -0.006 0.000 0.923 218 V N 3.367 123.333 119.914 0.086 0.000 2.999 218 V HA 0.164 4.281 4.120 -0.005 0.000 0.307 218 V C 0.607 176.804 176.094 0.172 0.000 1.084 218 V CA 0.793 63.158 62.300 0.108 0.000 1.155 218 V CB -0.341 31.538 31.823 0.094 0.000 0.975 218 V HN 0.779 nan 8.190 nan 0.000 0.490 230 E N 2.224 122.536 120.200 0.186 0.000 2.343 230 E HA 0.322 4.669 4.350 -0.005 0.000 0.269 230 E C -2.087 174.465 176.600 -0.081 0.000 1.047 230 E CA -1.810 54.628 56.400 0.064 0.000 0.874 230 E CB 0.999 30.734 29.700 0.057 0.000 1.033 230 E HN 0.362 nan 8.360 nan 0.000 0.409 231 P HA 0.171 nan 4.420 nan 0.000 0.279 231 P C -0.192 176.964 177.300 -0.241 0.000 1.239 231 P CA -0.394 62.233 63.100 -0.788 0.000 0.789 231 P CB 0.847 31.534 31.700 -1.688 0.000 0.933 232 R N 1.446 121.870 120.500 -0.127 0.000 2.541 232 R HA 0.326 4.663 4.340 -0.005 0.000 0.263 232 R C 1.986 178.222 176.300 -0.107 0.000 1.112 232 R CA -0.373 55.747 56.100 0.035 0.000 1.170 232 R CB -1.026 29.309 30.300 0.059 0.000 1.167 232 R HN 0.597 nan 8.270 nan 0.000 0.582 233 G N 0.112 108.949 108.800 0.060 0.000 2.440 233 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.218 233 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.218 233 G C 1.303 176.210 174.900 0.013 0.000 1.154 233 G CA 1.227 46.356 45.100 0.049 0.000 0.767 233 G HN 0.609 nan 8.290 nan 0.000 0.552 234 S N 0.648 116.341 115.700 -0.012 0.000 2.442 234 S HA -0.093 4.374 4.470 -0.005 0.000 0.236 234 S C 1.697 176.246 174.600 -0.085 0.000 1.007 234 S CA 1.594 59.772 58.200 -0.037 0.000 0.965 234 S CB -0.168 63.026 63.200 -0.009 0.000 0.773 234 S HN 0.327 nan 8.310 nan 0.000 0.504 235 D N 1.746 122.082 120.400 -0.107 0.000 2.149 235 D HA 0.101 4.737 4.640 -0.005 0.000 0.201 235 D C 1.893 178.062 176.300 -0.218 0.000 0.972 235 D CA 0.908 54.856 54.000 -0.087 0.000 0.835 235 D CB -0.272 40.469 40.800 -0.098 0.000 0.966 235 D HN 0.453 nan 8.370 nan 0.000 0.476 236 I N 1.302 121.615 120.570 -0.429 0.000 2.315 236 I HA -0.194 3.973 4.170 -0.005 0.000 0.248 236 I C 2.301 178.000 176.117 -0.697 0.000 1.117 236 I CA 0.868 61.804 61.300 -0.606 0.000 1.404 236 I CB -0.125 37.303 38.000 -0.954 0.000 1.071 236 I HN -0.105 nan 8.210 nan 0.000 0.419 237 A N 0.264 122.706 122.820 -0.630 0.000 2.209 237 A HA 0.203 4.520 4.320 -0.005 0.000 0.212 237 A C 1.913 179.044 177.584 -0.756 0.000 1.158 237 A CA 0.902 52.256 52.037 -1.138 0.000 0.742 237 A CB -0.768 17.999 19.000 -0.388 0.000 0.790 237 A HN 0.601 nan 8.150 nan 0.000 0.472 238 G N -1.429 107.148 108.800 -0.373 0.000 2.143 238 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.249 238 G HA3 -0.320 3.637 3.960 -0.005 0.000 0.249 238 G C 0.943 175.803 174.900 -0.066 0.000 0.981 238 G CA 1.429 46.441 45.100 -0.147 0.000 0.665 238 G HN 1.270 nan 8.290 nan 0.000 0.528 239 T N -3.319 111.192 114.554 -0.072 0.000 3.051 239 T HA 0.246 4.592 4.350 -0.005 0.000 0.255 239 T C 1.918 176.616 174.700 -0.003 0.000 1.085 239 T CA 1.983 64.070 62.100 -0.020 0.000 1.109 239 T CB 0.078 68.939 68.868 -0.012 0.000 0.921 239 T HN 1.074 nan 8.240 nan 0.000 0.488 240 T N -0.149 114.406 114.554 0.000 0.000 3.145 240 T HA 0.397 4.744 4.350 -0.005 0.000 0.281 240 T C 0.442 175.171 174.700 0.048 0.000 1.003 240 T CA -0.152 61.961 62.100 0.023 0.000 0.901 240 T CB 0.000 68.885 68.868 0.028 0.000 1.112 240 T HN 0.473 nan 8.240 nan 0.000 0.535 241 S N 1.338 117.069 115.700 0.052 0.000 2.566 241 S HA 0.715 5.182 4.470 -0.005 0.000 0.298 241 S C 0.025 174.626 174.600 0.002 0.000 1.083 241 S CA -0.629 57.619 58.200 0.080 0.000 0.978 241 S CB 1.596 64.945 63.200 0.248 0.000 1.073 241 S HN 0.475 nan 8.310 nan 0.000 0.491 242 T N -0.269 114.249 114.554 -0.061 0.000 2.874 242 T HA 0.397 4.744 4.350 -0.005 0.000 0.281 242 T C 1.089 175.721 174.700 -0.114 0.000 0.994 242 T CA -0.750 61.299 62.100 -0.086 0.000 1.015 242 T CB 0.655 69.458 68.868 -0.109 0.000 1.028 242 T HN 0.552 nan 8.240 nan 0.000 0.523 243 L N 0.696 121.852 121.223 -0.111 0.000 2.042 243 L HA -0.049 4.288 4.340 -0.005 0.000 0.210 243 L C 2.711 179.461 176.870 -0.201 0.000 1.076 243 L CA 1.986 56.738 54.840 -0.148 0.000 0.749 243 L CB -1.255 40.698 42.059 -0.176 0.000 0.893 243 L HN 0.865 nan 8.230 nan 0.000 0.432 244 Q N 0.052 119.730 119.800 -0.203 0.000 2.084 244 Q HA -0.219 4.117 4.340 -0.005 0.000 0.202 244 Q C 2.141 177.960 176.000 -0.301 0.000 0.978 244 Q CA 2.088 57.760 55.803 -0.219 0.000 0.844 244 Q CB -0.203 28.428 28.738 -0.178 0.000 0.898 244 Q HN 0.664 nan 8.270 nan 0.000 0.426 245 E N -0.396 119.572 120.200 -0.387 0.000 2.058 245 E HA -0.253 4.094 4.350 -0.005 0.000 0.194 245 E C 2.130 178.232 176.600 -0.829 0.000 0.997 245 E CA 1.369 57.324 56.400 -0.742 0.000 0.801 245 E CB -0.075 29.152 29.700 -0.788 0.000 0.746 245 E HN 0.492 nan 8.360 nan 0.000 0.450 246 Q N 0.372 119.963 119.800 -0.348 0.000 2.061 246 Q HA -0.182 4.155 4.340 -0.005 0.000 0.204 246 Q C 2.305 178.288 176.000 -0.029 0.000 0.984 246 Q CA 1.373 57.170 55.803 -0.010 0.000 0.846 246 Q CB -0.204 28.553 28.738 0.031 0.000 0.902 246 Q HN 0.337 nan 8.270 nan 0.000 0.421 247 I N 0.453 120.956 120.570 -0.112 0.000 2.208 247 I HA -0.241 3.925 4.170 -0.005 0.000 0.245 247 I C 2.341 178.413 176.117 -0.075 0.000 1.097 247 I CA 1.145 62.401 61.300 -0.073 0.000 1.363 247 I CB -0.739 37.196 38.000 -0.108 0.000 1.051 247 I HN 0.316 nan 8.210 nan 0.000 0.413 248 G N 0.976 109.657 108.800 -0.199 0.000 2.491 248 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.218 248 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.218 248 G C 0.681 175.532 174.900 -0.082 0.000 1.180 248 G CA 0.194 45.166 45.100 -0.214 0.000 0.774 248 G HN 0.147 nan 8.290 nan 0.000 0.562 252 H N 2.152 121.255 119.070 0.055 0.000 2.745 252 H HA 0.415 4.970 4.556 -0.001 0.000 0.373 252 H C -0.650 174.712 175.328 0.056 0.000 1.226 252 H CA 0.498 56.583 56.048 0.061 0.000 1.435 252 H CB 0.613 30.440 29.762 0.108 0.000 1.461 252 H HN 0.192 nan 8.280 nan 0.000 0.616 253 N N 3.918 122.313 118.700 -0.509 0.000 2.524 253 N HA 0.218 4.955 4.740 -0.005 0.000 0.261 253 N C -2.468 172.955 175.510 -0.144 0.000 0.998 253 N CA -1.200 51.712 53.050 -0.229 0.000 0.915 253 N CB 1.754 40.126 38.487 -0.192 0.000 1.187 253 N HN 0.470 nan 8.380 nan 0.000 0.507 254 P HA 0.445 nan 4.420 nan 0.000 0.279 254 P C -2.812 174.626 177.300 0.230 0.000 1.252 254 P CA -1.335 61.837 63.100 0.120 0.000 0.811 254 P CB 0.450 32.220 31.700 0.117 0.000 1.035 255 P HA 0.293 nan 4.420 nan 0.000 0.275 255 P C -0.422 176.974 177.300 0.159 0.000 1.228 255 P CA 0.088 63.295 63.100 0.179 0.000 0.786 255 P CB 0.659 32.424 31.700 0.109 0.000 0.927 256 I N 4.331 124.999 120.570 0.163 0.000 2.382 256 I HA 0.223 4.390 4.170 -0.005 0.000 0.285 256 I C -1.953 174.185 176.117 0.035 0.000 1.007 256 I CA -2.426 58.917 61.300 0.072 0.000 1.142 256 I CB 2.153 40.137 38.000 -0.027 0.000 1.289 256 I HN 0.094 nan 8.210 nan 0.000 0.453 257 P HA 0.038 nan 4.420 nan 0.000 0.231 257 P C 1.058 178.291 177.300 -0.111 0.000 1.811 257 P CA -0.152 62.933 63.100 -0.024 0.000 1.051 257 P CB 0.380 32.071 31.700 -0.016 0.000 1.951 258 V N 0.980 120.826 119.914 -0.112 0.000 2.515 258 V HA -0.069 4.048 4.120 -0.005 0.000 0.250 258 V C 2.362 178.334 176.094 -0.203 0.000 1.058 258 V CA 2.030 64.177 62.300 -0.254 0.000 1.064 258 V CB -2.008 29.705 31.823 -0.182 0.000 0.675 258 V HN 0.304 nan 8.190 nan 0.000 0.461 259 G N 0.021 108.772 108.800 -0.082 0.000 2.421 259 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.216 259 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.216 259 G C 1.514 176.358 174.900 -0.094 0.000 1.171 259 G CA 0.902 45.975 45.100 -0.046 0.000 0.775 259 G HN 0.518 nan 8.290 nan 0.000 0.543 260 E N 0.460 120.593 120.200 -0.112 0.000 2.106 260 E HA -0.029 4.317 4.350 -0.005 0.000 0.192 260 E C 2.619 179.113 176.600 -0.177 0.000 0.984 260 E CA 0.376 56.707 56.400 -0.114 0.000 0.806 260 E CB -0.212 29.442 29.700 -0.076 0.000 0.750 260 E HN 0.546 nan 8.360 nan 0.000 0.458 261 I N 0.304 120.703 120.570 -0.286 0.000 2.142 261 I HA -0.297 3.870 4.170 -0.005 0.000 0.240 261 I C 2.467 178.110 176.117 -0.790 0.000 1.078 261 I CA 1.138 62.126 61.300 -0.521 0.000 1.343 261 I CB -0.391 37.182 38.000 -0.711 0.000 1.046 261 I HN 0.047 nan 8.210 nan 0.000 0.405 262 Y N 2.032 121.833 120.300 -0.833 0.000 2.181 262 Y HA -0.268 4.278 4.550 -0.006 0.000 0.288 262 Y C 2.553 178.316 175.900 -0.229 0.000 1.146 262 Y CA 1.520 59.239 58.100 -0.636 0.000 1.164 262 Y CB -0.483 37.748 38.460 -0.382 0.000 0.982 262 Y HN 0.068 nan 8.280 nan 0.000 0.515 263 K N -0.019 120.283 120.400 -0.163 0.000 2.063 263 K HA -0.275 4.042 4.320 -0.005 0.000 0.208 263 K C 2.362 178.971 176.600 0.016 0.000 1.048 263 K CA 1.704 57.951 56.287 -0.067 0.000 0.928 263 K CB -0.166 32.292 32.500 -0.070 0.000 0.713 263 K HN 0.170 nan 8.250 nan 0.000 0.442 264 R N 0.014 120.498 120.500 -0.027 0.000 2.075 264 R HA -0.129 4.208 4.340 -0.005 0.000 0.232 264 R C 1.898 178.321 176.300 0.205 0.000 1.126 264 R CA 1.804 57.946 56.100 0.070 0.000 0.963 264 R CB -0.556 29.778 30.300 0.056 0.000 0.858 264 R HN 0.306 nan 8.270 nan 0.000 0.435 265 W N 0.585 121.910 121.300 0.042 0.000 2.338 265 W HA -0.069 4.589 4.660 -0.003 0.000 0.304 265 W C 1.983 178.482 176.519 -0.033 0.000 1.212 265 W CA 0.564 57.936 57.345 0.044 0.000 1.264 265 W CB -0.909 28.629 29.460 0.130 0.000 1.142 265 W HN 0.145 nan 8.180 nan 0.000 0.512 266 I N -0.237 120.392 120.570 0.098 0.000 2.226 266 I HA -0.313 3.854 4.170 -0.005 0.000 0.245 266 I C 2.300 178.334 176.117 -0.139 0.000 1.100 266 I CA 1.324 62.544 61.300 -0.132 0.000 1.374 266 I CB -0.659 37.103 38.000 -0.396 0.000 1.057 266 I HN -0.181 nan 8.210 nan 0.000 0.413 267 I N 0.449 120.997 120.570 -0.036 0.000 2.208 267 I HA -0.315 3.852 4.170 -0.005 0.000 0.245 267 I C 2.457 178.585 176.117 0.018 0.000 1.097 267 I CA 1.485 62.785 61.300 0.001 0.000 1.363 267 I CB -0.344 37.712 38.000 0.093 0.000 1.051 267 I HN 0.205 nan 8.210 nan 0.000 0.413 268 L N 0.435 121.695 121.223 0.063 0.000 2.013 268 L HA -0.201 4.135 4.340 -0.005 0.000 0.212 268 L C 2.699 179.576 176.870 0.011 0.000 1.073 268 L CA 1.798 56.671 54.840 0.054 0.000 0.753 268 L CB -1.285 40.827 42.059 0.087 0.000 0.890 268 L HN 0.340 nan 8.230 nan 0.000 0.432 269 G N -0.110 108.686 108.800 -0.007 0.000 2.418 269 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.217 269 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.217 269 G C 1.636 176.487 174.900 -0.083 0.000 1.158 269 G CA 0.597 45.669 45.100 -0.047 0.000 0.771 269 G HN 0.232 nan 8.290 nan 0.000 0.545 270 L N 0.517 121.683 121.223 -0.095 0.000 2.056 270 L HA -0.076 4.261 4.340 -0.005 0.000 0.207 270 L C 2.711 179.561 176.870 -0.033 0.000 1.078 270 L CA 0.805 55.596 54.840 -0.082 0.000 0.749 270 L CB -0.438 41.576 42.059 -0.074 0.000 0.901 270 L HN 0.122 nan 8.230 nan 0.000 0.433 271 N N 0.421 119.115 118.700 -0.010 0.000 2.149 271 N HA -0.194 4.543 4.740 -0.005 0.000 0.188 271 N C 1.738 177.247 175.510 -0.001 0.000 1.019 271 N CA 1.326 54.382 53.050 0.009 0.000 0.857 271 N CB -0.171 38.329 38.487 0.021 0.000 0.997 271 N HN 0.363 nan 8.380 nan 0.000 0.426 272 K N 0.357 120.745 120.400 -0.019 0.000 2.103 272 K HA 0.097 4.414 4.320 -0.005 0.000 0.204 272 K C 2.078 178.659 176.600 -0.032 0.000 1.052 272 K CA 0.512 56.787 56.287 -0.020 0.000 0.945 272 K CB -0.022 32.462 32.500 -0.027 0.000 0.722 272 K HN 0.141 nan 8.250 nan 0.000 0.443 273 I N 0.640 121.158 120.570 -0.088 0.000 2.179 273 I HA -0.287 3.880 4.170 -0.005 0.000 0.242 273 I C 2.183 178.266 176.117 -0.056 0.000 1.088 273 I CA 1.027 62.233 61.300 -0.157 0.000 1.357 273 I CB -0.336 37.395 38.000 -0.447 0.000 1.051 273 I HN -0.085 nan 8.210 nan 0.000 0.409 274 V N 0.609 120.509 119.914 -0.025 0.000 2.282 274 V HA -0.260 3.857 4.120 -0.005 0.000 0.249 274 V C 1.788 177.932 176.094 0.083 0.000 1.057 274 V CA 1.527 63.858 62.300 0.051 0.000 1.032 274 V CB -0.737 31.118 31.823 0.052 0.000 0.645 274 V HN 0.341 nan 8.190 nan 0.000 0.447 278 S N 0.000 115.788 115.700 0.146 0.000 2.498 278 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 278 S CA 0.000 58.257 58.200 0.095 0.000 1.107 278 S CB 0.000 63.254 63.200 0.089 0.000 0.593 278 S HN 0.000 nan 8.310 nan 0.000 0.517