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_D DATA FIRST_RESID 145 DATA SEQUENCE QAISPRTLNA WVKVVEEKAF SPEVIPXFSA LSEGATPQDL NTXLNTVGGH DATA SEQUENCE QAAXQXLKET INEEAAEWDR LHPVHXXXXX PGQXREPRGS DIAGTTSTLQ DATA SEQUENCE EQIGWXTHNP PIPVGEIYKR WIILGLNKIV RXYS 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 145 Q HA 0.000 nan 4.340 nan 0.000 0.214 145 Q C 0.000 175.992 176.000 -0.014 0.000 1.003 145 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 145 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 146 A N 3.789 126.603 122.820 -0.010 0.000 2.555 146 A HA 0.263 4.583 4.320 -0.000 0.000 0.233 146 A C 0.297 177.873 177.584 -0.014 0.000 1.060 146 A CA 0.030 52.062 52.037 -0.009 0.000 0.759 146 A CB -0.036 18.962 19.000 -0.003 0.000 0.995 146 A HN 0.967 nan 8.150 nan 0.000 0.506 147 I N 2.308 122.865 120.570 -0.020 0.000 3.089 147 I HA -0.062 4.108 4.170 -0.000 0.000 0.321 147 I C 1.123 177.232 176.117 -0.013 0.000 1.222 147 I CA 0.788 62.072 61.300 -0.028 0.000 1.452 147 I CB 0.326 38.301 38.000 -0.041 0.000 1.321 147 I HN 0.852 nan 8.210 nan 0.000 0.539 148 S N 7.236 122.928 115.700 -0.014 0.000 2.585 148 S HA 0.347 4.817 4.470 -0.000 0.000 0.273 148 S C -1.628 172.977 174.600 0.009 0.000 1.339 148 S CA -0.973 57.226 58.200 -0.003 0.000 1.028 148 S CB 1.218 64.415 63.200 -0.006 0.000 0.906 148 S HN 0.563 nan 8.310 nan 0.000 0.528 149 P HA -0.018 nan 4.420 nan 0.000 0.220 149 P C 1.395 178.711 177.300 0.027 0.000 1.148 149 P CA 0.903 64.017 63.100 0.023 0.000 0.803 149 P CB 0.080 31.792 31.700 0.019 0.000 0.782 150 R N -1.119 119.391 120.500 0.018 0.000 2.090 150 R HA -0.021 4.319 4.340 -0.000 0.000 0.228 150 R C 2.010 178.328 176.300 0.029 0.000 1.110 150 R CA 1.549 57.661 56.100 0.020 0.000 0.973 150 R CB -1.075 29.231 30.300 0.010 0.000 0.869 150 R HN 0.205 nan 8.270 nan 0.000 0.440 151 T N 1.780 116.347 114.554 0.022 0.000 2.737 151 T HA -0.066 4.284 4.350 -0.000 0.000 0.265 151 T C 1.936 176.682 174.700 0.078 0.000 1.038 151 T CA 0.933 63.048 62.100 0.026 0.000 1.144 151 T CB -0.119 68.739 68.868 -0.016 0.000 0.866 151 T HN 0.117 nan 8.240 nan 0.000 0.434 152 L N 1.379 122.650 121.223 0.080 0.000 2.017 152 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 152 L C 2.762 179.727 176.870 0.158 0.000 1.073 152 L CA 1.290 56.214 54.840 0.140 0.000 0.745 152 L CB -0.691 41.430 42.059 0.103 0.000 0.894 152 L HN 0.392 nan 8.230 nan 0.000 0.432 153 N N 0.287 119.043 118.700 0.093 0.000 2.104 153 N HA -0.226 4.514 4.740 -0.000 0.000 0.190 153 N C 1.859 177.410 175.510 0.068 0.000 1.024 153 N CA 1.547 54.636 53.050 0.066 0.000 0.853 153 N CB 0.114 38.624 38.487 0.038 0.000 1.008 153 N HN 0.329 nan 8.380 nan 0.000 0.424 154 A N 1.629 124.502 122.820 0.088 0.000 1.865 154 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 154 A C 2.086 179.754 177.584 0.141 0.000 1.191 154 A CA 1.316 53.407 52.037 0.090 0.000 0.623 154 A CB -1.538 17.517 19.000 0.091 0.000 0.826 154 A HN 0.738 nan 8.150 nan 0.000 0.444 155 W N 0.639 121.938 121.300 -0.001 0.000 2.333 155 W HA -0.204 4.456 4.660 -0.000 0.000 0.316 155 W C 1.915 178.439 176.519 0.009 0.000 1.215 155 W CA 2.147 59.504 57.345 0.020 0.000 1.278 155 W CB -0.314 29.174 29.460 0.046 0.000 1.154 155 W HN 0.210 nan 8.180 nan 0.000 0.486 156 V N 1.829 121.722 119.914 -0.036 0.000 2.252 156 V HA -0.356 3.764 4.120 -0.000 0.000 0.249 156 V C 2.632 178.606 176.094 -0.200 0.000 1.056 156 V CA 2.235 64.445 62.300 -0.150 0.000 1.022 156 V CB -0.860 30.953 31.823 -0.017 0.000 0.641 156 V HN 0.052 nan 8.190 nan 0.000 0.445 157 K N -0.473 119.857 120.400 -0.117 0.000 2.057 157 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 157 K C 2.080 178.571 176.600 -0.182 0.000 1.049 157 K CA 1.123 57.340 56.287 -0.117 0.000 0.931 157 K CB -0.823 31.642 32.500 -0.059 0.000 0.714 157 K HN 0.390 nan 8.250 nan 0.000 0.440 158 V N 0.990 120.774 119.914 -0.218 0.000 2.548 158 V HA -0.154 3.966 4.120 -0.000 0.000 0.249 158 V C 2.288 178.119 176.094 -0.438 0.000 1.055 158 V CA 1.028 63.176 62.300 -0.254 0.000 1.065 158 V CB 0.023 31.762 31.823 -0.141 0.000 0.681 158 V HN -0.029 nan 8.190 nan 0.000 0.462 159 V N -0.626 118.896 119.914 -0.653 0.000 2.407 159 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 159 V C 2.293 178.078 176.094 -0.516 0.000 1.041 159 V CA 1.744 63.572 62.300 -0.787 0.000 1.040 159 V CB -0.539 30.716 31.823 -0.947 0.000 0.671 159 V HN 0.577 nan 8.190 nan 0.000 0.455 160 E N 0.041 120.043 120.200 -0.330 0.000 2.118 160 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 160 E C 1.945 178.437 176.600 -0.180 0.000 0.992 160 E CA 1.507 57.791 56.400 -0.193 0.000 0.804 160 E CB 0.032 29.651 29.700 -0.135 0.000 0.741 160 E HN 0.703 nan 8.360 nan 0.000 0.458 161 E N -0.733 119.348 120.200 -0.199 0.000 2.490 161 E HA 0.071 4.421 4.350 -0.000 0.000 0.209 161 E C 1.202 177.699 176.600 -0.171 0.000 0.971 161 E CA 0.029 56.338 56.400 -0.152 0.000 0.988 161 E CB 0.565 30.196 29.700 -0.114 0.000 1.029 161 E HN -0.077 nan 8.360 nan 0.000 0.496 162 K N 0.819 121.073 120.400 -0.243 0.000 2.438 162 K HA 0.266 4.586 4.320 -0.000 0.000 0.205 162 K C 0.563 176.957 176.600 -0.343 0.000 1.033 162 K CA 0.479 56.625 56.287 -0.236 0.000 1.089 162 K CB 0.502 32.878 32.500 -0.208 0.000 0.857 162 K HN 0.103 nan 8.250 nan 0.000 0.522 163 A N 0.831 123.380 122.820 -0.451 0.000 5.476 163 A HA -0.294 4.026 4.320 -0.000 0.000 0.327 163 A C 0.017 176.980 177.584 -1.035 0.000 1.778 163 A CA 1.656 53.287 52.037 -0.676 0.000 0.721 163 A CB -1.257 17.479 19.000 -0.440 0.000 1.388 163 A HN 0.338 nan 8.150 nan 0.000 0.397 164 F N 1.237 120.855 119.950 -0.553 0.000 2.664 164 F HA 0.445 4.972 4.527 -0.000 0.000 0.322 164 F C 1.168 176.833 175.800 -0.225 0.000 1.324 164 F CA 0.362 58.123 58.000 -0.399 0.000 1.154 164 F CB 0.474 39.205 39.000 -0.447 0.000 1.236 164 F HN 0.673 nan 8.300 nan 0.000 0.532 165 S N -0.541 115.110 115.700 -0.082 0.000 2.600 165 S HA 0.258 4.728 4.470 -0.000 0.000 0.265 165 S C -1.727 172.888 174.600 0.025 0.000 1.325 165 S CA -1.019 57.168 58.200 -0.021 0.000 1.002 165 S CB 1.154 64.323 63.200 -0.053 0.000 0.921 165 S HN 0.092 nan 8.310 nan 0.000 0.554 166 P HA -0.095 nan 4.420 nan 0.000 0.216 166 P C 0.610 177.944 177.300 0.057 0.000 1.150 166 P CA 1.248 64.380 63.100 0.053 0.000 0.837 166 P CB -0.113 31.612 31.700 0.043 0.000 0.786 167 E N -1.046 119.178 120.200 0.039 0.000 2.511 167 E HA -0.035 4.315 4.350 -0.000 0.000 0.196 167 E C 1.707 178.350 176.600 0.071 0.000 1.066 167 E CA 0.184 56.613 56.400 0.048 0.000 0.871 167 E CB -1.136 28.580 29.700 0.027 0.000 0.863 167 E HN 0.053 nan 8.360 nan 0.000 0.520 168 V N 0.726 120.681 119.914 0.068 0.000 2.380 168 V HA -0.297 3.823 4.120 -0.000 0.000 0.251 168 V C 1.854 178.116 176.094 0.280 0.000 1.063 168 V CA 1.423 63.802 62.300 0.133 0.000 1.055 168 V CB -0.413 31.450 31.823 0.067 0.000 0.657 168 V HN 0.250 nan 8.190 nan 0.000 0.455 169 I N -0.552 120.144 120.570 0.210 0.000 2.113 169 I HA -0.065 4.105 4.170 -0.000 0.000 0.238 169 I C -0.851 175.399 176.117 0.222 0.000 1.070 169 I CA 1.124 62.556 61.300 0.219 0.000 1.332 169 I CB -1.692 36.389 38.000 0.135 0.000 1.044 169 I HN 0.330 nan 8.210 nan 0.000 0.402 173 S N 0.725 116.460 115.700 0.059 0.000 2.399 173 S HA -0.047 4.422 4.470 -0.000 0.000 0.231 173 S C 2.032 176.549 174.600 -0.138 0.000 1.022 173 S CA 1.690 59.860 58.200 -0.049 0.000 0.983 173 S CB -0.497 62.746 63.200 0.073 0.000 0.803 173 S HN 0.583 nan 8.310 nan 0.000 0.480 174 A N 1.299 124.067 122.820 -0.086 0.000 1.854 174 A HA 0.163 4.483 4.320 -0.000 0.000 0.214 174 A C 2.106 179.605 177.584 -0.142 0.000 1.192 174 A CA 1.131 53.120 52.037 -0.081 0.000 0.611 174 A CB -0.788 18.196 19.000 -0.027 0.000 0.832 174 A HN 0.544 nan 8.150 nan 0.000 0.442 175 L N 0.714 121.831 121.223 -0.177 0.000 2.265 175 L HA -0.119 4.221 4.340 -0.000 0.000 0.215 175 L C 2.357 179.021 176.870 -0.344 0.000 1.117 175 L CA 1.378 56.091 54.840 -0.211 0.000 0.782 175 L CB -0.288 41.679 42.059 -0.155 0.000 0.914 175 L HN 0.566 nan 8.230 nan 0.000 0.441 176 S N -1.853 113.532 115.700 -0.524 0.000 2.634 176 S HA 0.075 4.545 4.470 -0.000 0.000 0.221 176 S C 0.594 175.002 174.600 -0.319 0.000 0.952 176 S CA -0.499 57.363 58.200 -0.563 0.000 0.930 176 S CB -0.247 62.332 63.200 -1.035 0.000 0.780 176 S HN 0.179 nan 8.310 nan 0.000 0.498 177 E N 1.609 121.675 120.200 -0.223 0.000 2.480 177 E HA 0.227 4.577 4.350 -0.000 0.000 0.258 177 E C 1.245 177.775 176.600 -0.117 0.000 0.984 177 E CA 1.012 57.328 56.400 -0.141 0.000 0.930 177 E CB 0.514 30.153 29.700 -0.101 0.000 0.936 177 E HN 0.627 nan 8.360 nan 0.000 0.466 178 G N 2.624 111.367 108.800 -0.094 0.000 2.168 178 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.263 178 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.263 178 G C 0.528 175.384 174.900 -0.074 0.000 0.977 178 G CA 0.339 45.397 45.100 -0.070 0.000 0.659 178 G HN 0.786 nan 8.290 nan 0.000 0.533 179 A N 0.415 123.172 122.820 -0.105 0.000 2.445 179 A HA 0.656 4.975 4.320 -0.000 0.000 0.242 179 A C 1.104 178.654 177.584 -0.057 0.000 1.075 179 A CA 1.117 53.096 52.037 -0.097 0.000 0.777 179 A CB 0.179 19.084 19.000 -0.159 0.000 1.013 179 A HN 1.741 nan 8.150 nan 0.000 0.493 180 T N 0.248 114.784 114.554 -0.030 0.000 2.849 180 T HA 0.404 4.754 4.350 -0.000 0.000 0.284 180 T C -1.951 172.772 174.700 0.038 0.000 1.004 180 T CA -1.316 60.783 62.100 -0.000 0.000 1.021 180 T CB 0.693 69.565 68.868 0.007 0.000 1.013 180 T HN 0.333 nan 8.240 nan 0.000 0.527 181 P HA -0.194 nan 4.420 nan 0.000 0.216 181 P C 1.795 179.185 177.300 0.150 0.000 1.154 181 P CA 1.187 64.395 63.100 0.180 0.000 0.865 181 P CB 0.018 31.707 31.700 -0.018 0.000 0.789 182 Q N -0.201 119.640 119.800 0.068 0.000 2.077 182 Q HA -0.245 4.095 4.340 -0.000 0.000 0.206 182 Q C 1.566 177.599 176.000 0.055 0.000 0.989 182 Q CA 1.944 57.781 55.803 0.057 0.000 0.853 182 Q CB -0.575 28.180 28.738 0.029 0.000 0.907 182 Q HN 0.182 nan 8.270 nan 0.000 0.418 183 D N 0.437 120.854 120.400 0.027 0.000 2.123 183 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 183 D C 2.065 178.353 176.300 -0.020 0.000 0.992 183 D CA 1.084 55.079 54.000 -0.008 0.000 0.833 183 D CB -0.251 40.523 40.800 -0.044 0.000 0.954 183 D HN 0.316 nan 8.370 nan 0.000 0.455 184 L N 0.757 121.981 121.223 0.002 0.000 2.046 184 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 184 L C 2.113 179.010 176.870 0.045 0.000 1.077 184 L CA 0.834 55.657 54.840 -0.029 0.000 0.747 184 L CB -0.407 41.607 42.059 -0.076 0.000 0.896 184 L HN -0.024 nan 8.230 nan 0.000 0.432 185 N N -0.554 118.241 118.700 0.159 0.000 2.166 185 N HA -0.080 4.659 4.740 -0.000 0.000 0.186 185 N C 1.016 176.591 175.510 0.109 0.000 1.019 185 N CA 0.847 53.994 53.050 0.163 0.000 0.856 185 N CB -0.489 38.105 38.487 0.179 0.000 0.993 185 N HN 0.287 nan 8.380 nan 0.000 0.426 189 N N 0.713 119.525 118.700 0.188 0.000 2.550 189 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 189 N C 1.615 177.224 175.510 0.165 0.000 1.110 189 N CA 1.676 54.820 53.050 0.157 0.000 0.912 189 N CB -0.158 38.399 38.487 0.117 0.000 0.968 189 N HN 0.535 nan 8.380 nan 0.000 0.448 190 T N -2.848 111.838 114.554 0.219 0.000 3.113 190 T HA 0.103 4.453 4.350 -0.000 0.000 0.256 190 T C 0.721 175.532 174.700 0.184 0.000 1.131 190 T CA -0.097 62.122 62.100 0.199 0.000 1.074 190 T CB -0.225 68.793 68.868 0.250 0.000 0.944 190 T HN -0.205 nan 8.240 nan 0.000 0.516 191 V N 2.577 122.636 119.914 0.242 0.000 2.387 191 V HA 0.536 4.656 4.120 -0.000 0.000 0.260 191 V C 1.176 177.389 176.094 0.198 0.000 1.054 191 V CA -0.759 61.686 62.300 0.242 0.000 0.967 191 V CB 0.051 32.093 31.823 0.364 0.000 1.036 191 V HN 0.561 nan 8.190 nan 0.000 0.481 192 G N 3.598 112.461 108.800 0.106 0.000 2.390 192 G HA2 0.501 4.461 3.960 -0.000 0.000 0.270 192 G HA3 0.501 4.461 3.960 -0.000 0.000 0.270 192 G C 0.864 175.650 174.900 -0.191 0.000 1.211 192 G CA 0.449 45.539 45.100 -0.016 0.000 0.842 192 G HN 1.233 nan 8.290 nan 0.000 0.519 193 G N 2.480 111.206 108.800 -0.123 0.000 2.685 193 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.329 193 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.329 193 G C 0.621 175.489 174.900 -0.054 0.000 1.271 193 G CA 1.115 46.134 45.100 -0.135 0.000 1.003 193 G HN 1.912 nan 8.290 nan 0.000 0.549 194 H N -0.570 118.582 119.070 0.137 0.000 2.557 194 H HA -0.165 4.391 4.556 -0.000 0.000 0.319 194 H C 1.657 177.063 175.328 0.130 0.000 1.102 194 H CA 0.934 57.103 56.048 0.201 0.000 1.126 194 H CB -1.200 28.769 29.762 0.345 0.000 1.498 194 H HN 0.619 nan 8.280 nan 0.000 0.411 195 Q N 0.419 120.304 119.800 0.143 0.000 2.061 195 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 195 Q C 2.560 178.607 176.000 0.077 0.000 0.984 195 Q CA 1.800 57.659 55.803 0.093 0.000 0.846 195 Q CB -0.046 28.724 28.738 0.054 0.000 0.902 195 Q HN 0.737 nan 8.270 nan 0.000 0.421 196 A N 0.647 123.509 122.820 0.071 0.000 1.902 196 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 196 A C 1.342 178.929 177.584 0.005 0.000 1.181 196 A CA 1.071 53.123 52.037 0.024 0.000 0.623 196 A CB -0.946 18.051 19.000 -0.005 0.000 0.818 196 A HN 0.455 nan 8.150 nan 0.000 0.443 202 K N 0.397 120.813 120.400 0.027 0.000 2.032 202 K HA -0.115 4.204 4.320 -0.000 0.000 0.209 202 K C 1.460 178.076 176.600 0.028 0.000 1.048 202 K CA 1.740 58.056 56.287 0.048 0.000 0.927 202 K CB 0.033 32.559 32.500 0.045 0.000 0.712 202 K HN 0.316 nan 8.250 nan 0.000 0.441 203 E N 0.068 120.271 120.200 0.005 0.000 2.152 203 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 203 E C 2.000 178.584 176.600 -0.026 0.000 0.983 203 E CA 1.039 57.432 56.400 -0.011 0.000 0.818 203 E CB -0.295 29.395 29.700 -0.017 0.000 0.758 203 E HN 0.262 nan 8.360 nan 0.000 0.467 204 T N 1.496 116.035 114.554 -0.025 0.000 2.777 204 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 204 T C 2.112 176.781 174.700 -0.051 0.000 1.040 204 T CA 0.815 62.891 62.100 -0.041 0.000 1.141 204 T CB -0.172 68.677 68.868 -0.031 0.000 0.868 204 T HN 0.107 nan 8.240 nan 0.000 0.444 205 I N 1.610 122.187 120.570 0.012 0.000 2.226 205 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 205 I C 2.436 178.517 176.117 -0.059 0.000 1.100 205 I CA 0.945 62.282 61.300 0.062 0.000 1.374 205 I CB -0.377 37.766 38.000 0.238 0.000 1.057 205 I HN 0.164 nan 8.210 nan 0.000 0.413 206 N N 0.799 119.476 118.700 -0.037 0.000 2.166 206 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 206 N C 1.728 177.166 175.510 -0.121 0.000 1.019 206 N CA 1.321 54.334 53.050 -0.062 0.000 0.856 206 N CB -0.234 38.235 38.487 -0.030 0.000 0.993 206 N HN 0.471 nan 8.380 nan 0.000 0.426 207 E N 0.731 120.854 120.200 -0.129 0.000 2.072 207 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 207 E C 1.678 178.126 176.600 -0.254 0.000 0.985 207 E CA 0.827 57.139 56.400 -0.147 0.000 0.801 207 E CB -0.035 29.596 29.700 -0.114 0.000 0.750 207 E HN 0.491 nan 8.360 nan 0.000 0.452 208 E N 0.718 120.670 120.200 -0.413 0.000 2.072 208 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 208 E C 2.101 178.100 176.600 -1.001 0.000 0.985 208 E CA 0.829 56.756 56.400 -0.788 0.000 0.801 208 E CB -0.107 28.855 29.700 -1.230 0.000 0.750 208 E HN 0.215 nan 8.360 nan 0.000 0.452 209 A N 1.631 123.941 122.820 -0.851 0.000 1.908 209 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 209 A C 2.420 179.931 177.584 -0.121 0.000 1.181 209 A CA 1.791 53.558 52.037 -0.449 0.000 0.627 209 A CB -0.729 18.174 19.000 -0.161 0.000 0.818 209 A HN 0.299 nan 8.150 nan 0.000 0.445 210 A N -0.420 122.325 122.820 -0.125 0.000 1.933 210 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 210 A C 1.973 179.541 177.584 -0.026 0.000 1.175 210 A CA 2.178 54.187 52.037 -0.046 0.000 0.628 210 A CB -0.467 18.498 19.000 -0.057 0.000 0.814 210 A HN 0.570 nan 8.150 nan 0.000 0.444 211 E N -0.596 119.559 120.200 -0.075 0.000 2.051 211 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 211 E C 1.829 178.475 176.600 0.076 0.000 0.991 211 E CA 1.371 57.752 56.400 -0.033 0.000 0.799 211 E CB -0.447 29.206 29.700 -0.079 0.000 0.748 211 E HN 0.705 nan 8.360 nan 0.000 0.449 212 W N 1.423 122.692 121.300 -0.052 0.000 2.318 212 W HA -0.224 4.436 4.660 -0.000 0.000 0.313 212 W C 0.960 177.598 176.519 0.200 0.000 1.221 212 W CA 2.086 59.524 57.345 0.156 0.000 1.266 212 W CB -0.369 29.218 29.460 0.211 0.000 1.150 212 W HN 0.130 nan 8.180 nan 0.000 0.496 213 D N -0.251 120.322 120.400 0.288 0.000 2.144 213 D HA -0.170 4.470 4.640 -0.000 0.000 0.200 213 D C 2.200 178.517 176.300 0.029 0.000 0.978 213 D CA 1.473 55.576 54.000 0.171 0.000 0.833 213 D CB -0.495 40.384 40.800 0.132 0.000 0.961 213 D HN 0.200 nan 8.370 nan 0.000 0.470 214 R N 0.266 120.768 120.500 0.003 0.000 2.096 214 R HA -0.024 4.316 4.340 -0.000 0.000 0.235 214 R C 2.049 178.280 176.300 -0.115 0.000 1.127 214 R CA 0.802 56.873 56.100 -0.050 0.000 0.968 214 R CB -0.122 30.151 30.300 -0.044 0.000 0.861 214 R HN 0.182 nan 8.270 nan 0.000 0.440 215 L N -0.662 120.463 121.223 -0.164 0.000 2.554 215 L HA 0.029 4.369 4.340 -0.000 0.000 0.226 215 L C 0.099 176.554 176.870 -0.691 0.000 1.137 215 L CA 0.401 55.020 54.840 -0.368 0.000 0.863 215 L CB 0.117 41.942 42.059 -0.389 0.000 0.985 215 L HN 0.234 nan 8.230 nan 0.000 0.451 216 H N -0.747 118.086 119.070 -0.396 0.000 2.379 216 H HA 0.242 4.798 4.556 -0.000 0.000 0.229 216 H C -2.350 172.811 175.328 -0.279 0.000 1.423 216 H CA -1.924 53.890 56.048 -0.390 0.000 1.375 216 H CB 0.008 29.438 29.762 -0.554 0.000 1.592 216 H HN -0.038 nan 8.280 nan 0.000 0.507 217 P HA -0.019 nan 4.420 nan 0.000 0.271 217 P C 0.330 177.451 177.300 -0.299 0.000 1.218 217 P CA -0.402 62.577 63.100 -0.202 0.000 0.780 217 P CB 1.233 32.828 31.700 -0.175 0.000 0.901 218 V N 1.210 121.039 119.914 -0.142 0.000 2.450 218 V HA 0.082 4.201 4.120 -0.000 0.000 0.281 218 V C 0.597 176.653 176.094 -0.063 0.000 1.019 218 V CA 0.043 62.295 62.300 -0.079 0.000 1.062 218 V CB -0.984 30.834 31.823 -0.009 0.000 0.979 218 V HN 0.421 nan 8.190 nan 0.000 0.477 226 G N 0.283 109.101 108.800 0.030 0.000 2.184 226 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 226 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 226 G C 0.312 175.241 174.900 0.049 0.000 0.975 226 G CA 1.169 46.291 45.100 0.036 0.000 0.642 226 G HN 0.890 nan 8.290 nan 0.000 0.536 230 E N 4.966 125.310 120.200 0.240 0.000 2.331 230 E HA 0.271 4.621 4.350 -0.000 0.000 0.272 230 E C -2.082 174.545 176.600 0.045 0.000 1.036 230 E CA -1.948 54.542 56.400 0.149 0.000 0.864 230 E CB 1.028 30.806 29.700 0.132 0.000 1.035 230 E HN 0.342 nan 8.360 nan 0.000 0.408 231 P HA 0.041 nan 4.420 nan 0.000 0.271 231 P C -0.637 176.547 177.300 -0.192 0.000 1.216 231 P CA -0.173 62.475 63.100 -0.754 0.000 0.776 231 P CB 0.651 31.355 31.700 -1.661 0.000 0.881 232 R N 1.670 122.106 120.500 -0.107 0.000 2.649 232 R HA 0.255 4.595 4.340 -0.000 0.000 0.270 232 R C 2.058 178.268 176.300 -0.150 0.000 1.105 232 R CA -0.124 55.996 56.100 0.034 0.000 1.193 232 R CB -1.039 29.289 30.300 0.047 0.000 1.120 232 R HN 0.624 nan 8.270 nan 0.000 0.561 233 G N -0.100 108.717 108.800 0.028 0.000 2.432 233 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 233 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 233 G C 1.238 176.119 174.900 -0.031 0.000 1.135 233 G CA 1.084 46.191 45.100 0.010 0.000 0.767 233 G HN 0.603 nan 8.290 nan 0.000 0.550 234 S N 0.579 116.249 115.700 -0.050 0.000 2.428 234 S HA -0.059 4.411 4.470 -0.000 0.000 0.230 234 S C 1.684 176.200 174.600 -0.139 0.000 1.014 234 S CA 1.357 59.513 58.200 -0.073 0.000 0.957 234 S CB -0.089 63.094 63.200 -0.028 0.000 0.784 234 S HN 0.283 nan 8.310 nan 0.000 0.499 235 D N 1.958 122.258 120.400 -0.166 0.000 2.097 235 D HA 0.062 4.702 4.640 -0.000 0.000 0.197 235 D C 1.918 178.013 176.300 -0.342 0.000 0.984 235 D CA 0.999 54.894 54.000 -0.175 0.000 0.826 235 D CB -0.359 40.316 40.800 -0.207 0.000 0.973 235 D HN 0.419 nan 8.370 nan 0.000 0.460 236 I N 1.484 121.720 120.570 -0.557 0.000 2.163 236 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 236 I C 2.311 177.939 176.117 -0.814 0.000 1.085 236 I CA 1.158 62.017 61.300 -0.735 0.000 1.347 236 I CB -0.174 37.176 38.000 -1.083 0.000 1.044 236 I HN -0.090 nan 8.210 nan 0.000 0.408 237 A N 0.282 122.645 122.820 -0.761 0.000 2.216 237 A HA 0.132 4.452 4.320 -0.000 0.000 0.214 237 A C 1.911 178.972 177.584 -0.872 0.000 1.160 237 A CA 0.937 52.215 52.037 -1.265 0.000 0.725 237 A CB -0.984 17.723 19.000 -0.489 0.000 0.784 237 A HN 0.648 nan 8.150 nan 0.000 0.472 238 G N -2.136 106.390 108.800 -0.458 0.000 2.153 238 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.252 238 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.252 238 G C 0.795 175.636 174.900 -0.098 0.000 0.994 238 G CA 1.051 46.035 45.100 -0.194 0.000 0.698 238 G HN 0.471 nan 8.290 nan 0.000 0.521 239 T N -0.106 114.385 114.554 -0.106 0.000 2.939 239 T HA 0.092 4.442 4.350 -0.000 0.000 0.254 239 T C 2.380 177.070 174.700 -0.016 0.000 1.041 239 T CA 2.161 64.237 62.100 -0.040 0.000 1.142 239 T CB -0.072 68.775 68.868 -0.036 0.000 0.874 239 T HN 0.939 nan 8.240 nan 0.000 0.452 240 T N 0.238 114.783 114.554 -0.015 0.000 3.129 240 T HA 0.340 4.690 4.350 -0.000 0.000 0.267 240 T C 0.485 175.213 174.700 0.046 0.000 1.018 240 T CA -0.501 61.609 62.100 0.016 0.000 0.903 240 T CB -0.032 68.849 68.868 0.022 0.000 1.067 240 T HN 0.297 nan 8.240 nan 0.000 0.549 241 S N 1.150 116.879 115.700 0.049 0.000 2.568 241 S HA 0.716 5.186 4.470 -0.000 0.000 0.293 241 S C -0.047 174.575 174.600 0.037 0.000 1.089 241 S CA -0.707 57.549 58.200 0.094 0.000 0.945 241 S CB 1.705 65.050 63.200 0.241 0.000 1.077 241 S HN 0.466 nan 8.310 nan 0.000 0.485 242 T N -0.445 114.111 114.554 0.004 0.000 2.881 242 T HA 0.448 4.798 4.350 -0.000 0.000 0.278 242 T C 1.091 175.781 174.700 -0.017 0.000 0.982 242 T CA -0.755 61.336 62.100 -0.015 0.000 0.989 242 T CB 0.619 69.463 68.868 -0.040 0.000 1.058 242 T HN 0.538 nan 8.240 nan 0.000 0.529 243 L N 0.538 121.752 121.223 -0.015 0.000 2.012 243 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 243 L C 2.877 179.724 176.870 -0.038 0.000 1.073 243 L CA 1.986 56.818 54.840 -0.014 0.000 0.748 243 L CB -1.097 40.956 42.059 -0.011 0.000 0.891 243 L HN 0.946 nan 8.230 nan 0.000 0.431 244 Q N -0.595 119.170 119.800 -0.060 0.000 2.096 244 Q HA -0.273 4.067 4.340 -0.000 0.000 0.204 244 Q C 2.062 177.965 176.000 -0.161 0.000 0.982 244 Q CA 2.254 58.003 55.803 -0.091 0.000 0.850 244 Q CB -0.096 28.590 28.738 -0.088 0.000 0.901 244 Q HN 0.696 nan 8.270 nan 0.000 0.422 245 E N 0.013 120.081 120.200 -0.219 0.000 2.051 245 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 245 E C 2.174 178.532 176.600 -0.402 0.000 0.991 245 E CA 1.338 57.455 56.400 -0.471 0.000 0.799 245 E CB -0.034 29.348 29.700 -0.530 0.000 0.748 245 E HN 0.429 nan 8.360 nan 0.000 0.449 246 Q N 0.400 120.176 119.800 -0.040 0.000 2.030 246 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 246 Q C 2.272 178.322 176.000 0.084 0.000 0.986 246 Q CA 1.350 57.254 55.803 0.168 0.000 0.843 246 Q CB -0.160 28.636 28.738 0.097 0.000 0.904 246 Q HN 0.312 nan 8.270 nan 0.000 0.420 247 I N 0.200 120.769 120.570 -0.002 0.000 2.315 247 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 247 I C 2.263 178.374 176.117 -0.010 0.000 1.117 247 I CA 0.975 62.274 61.300 -0.001 0.000 1.404 247 I CB -0.515 37.475 38.000 -0.018 0.000 1.071 247 I HN 0.306 nan 8.210 nan 0.000 0.419 248 G N 0.847 109.589 108.800 -0.096 0.000 2.491 248 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 248 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 248 G C 0.716 175.574 174.900 -0.070 0.000 1.180 248 G CA 0.220 45.230 45.100 -0.149 0.000 0.774 248 G HN 0.161 nan 8.290 nan 0.000 0.562 252 H N 1.830 120.931 119.070 0.052 0.000 2.745 252 H HA 0.473 5.029 4.556 -0.000 0.000 0.373 252 H C -0.654 174.707 175.328 0.054 0.000 1.226 252 H CA 0.374 56.456 56.048 0.057 0.000 1.435 252 H CB 0.794 30.618 29.762 0.104 0.000 1.461 252 H HN 0.172 nan 8.280 nan 0.000 0.616 253 N N 3.274 121.644 118.700 -0.549 0.000 2.442 253 N HA 0.235 4.975 4.740 -0.000 0.000 0.274 253 N C -2.636 172.649 175.510 -0.375 0.000 1.002 253 N CA -1.569 51.288 53.050 -0.322 0.000 0.910 253 N CB 1.440 39.797 38.487 -0.216 0.000 1.244 253 N HN 0.434 nan 8.380 nan 0.000 0.492 254 P HA 0.344 nan 4.420 nan 0.000 0.274 254 P C -2.779 174.645 177.300 0.206 0.000 1.231 254 P CA -1.029 62.112 63.100 0.069 0.000 0.790 254 P CB 0.303 32.062 31.700 0.099 0.000 0.951 255 P HA 0.265 nan 4.420 nan 0.000 0.274 255 P C -0.523 176.888 177.300 0.185 0.000 1.237 255 P CA -0.068 63.148 63.100 0.194 0.000 0.793 255 P CB 0.592 32.359 31.700 0.112 0.000 0.977 256 I N 3.297 123.976 120.570 0.181 0.000 2.437 256 I HA 0.235 4.405 4.170 -0.000 0.000 0.279 256 I C -2.004 174.134 176.117 0.035 0.000 1.028 256 I CA -2.096 59.262 61.300 0.097 0.000 1.142 256 I CB 1.817 39.847 38.000 0.050 0.000 1.266 256 I HN 0.133 nan 8.210 nan 0.000 0.461 257 P HA 0.056 nan 4.420 nan 0.000 0.231 257 P C 1.132 178.357 177.300 -0.125 0.000 1.811 257 P CA -0.181 62.900 63.100 -0.031 0.000 1.051 257 P CB 0.395 32.083 31.700 -0.020 0.000 1.951 258 V N 0.762 120.585 119.914 -0.152 0.000 2.469 258 V HA -0.105 4.015 4.120 -0.000 0.000 0.251 258 V C 2.264 178.215 176.094 -0.238 0.000 1.064 258 V CA 2.161 64.279 62.300 -0.303 0.000 1.066 258 V CB -1.984 29.653 31.823 -0.310 0.000 0.667 258 V HN 0.304 nan 8.190 nan 0.000 0.461 259 G N -0.280 108.451 108.800 -0.115 0.000 2.402 259 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 259 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 259 G C 1.503 176.342 174.900 -0.102 0.000 1.162 259 G CA 0.760 45.821 45.100 -0.066 0.000 0.777 259 G HN 0.510 nan 8.290 nan 0.000 0.539 260 E N 0.570 120.698 120.200 -0.119 0.000 2.072 260 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 260 E C 2.615 179.110 176.600 -0.175 0.000 0.985 260 E CA 0.410 56.742 56.400 -0.115 0.000 0.801 260 E CB -0.263 29.391 29.700 -0.077 0.000 0.750 260 E HN 0.531 nan 8.360 nan 0.000 0.452 261 I N 0.289 120.686 120.570 -0.288 0.000 2.179 261 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 261 I C 2.453 178.108 176.117 -0.770 0.000 1.088 261 I CA 1.105 62.092 61.300 -0.522 0.000 1.357 261 I CB -0.390 37.172 38.000 -0.730 0.000 1.051 261 I HN 0.050 nan 8.210 nan 0.000 0.409 262 Y N 2.067 121.882 120.300 -0.809 0.000 2.165 262 Y HA -0.291 4.259 4.550 -0.000 0.000 0.286 262 Y C 2.566 178.337 175.900 -0.215 0.000 1.155 262 Y CA 1.582 59.322 58.100 -0.599 0.000 1.164 262 Y CB -0.539 37.696 38.460 -0.375 0.000 0.978 262 Y HN 0.067 nan 8.280 nan 0.000 0.513 263 K N 0.127 120.435 120.400 -0.155 0.000 2.044 263 K HA -0.276 4.044 4.320 -0.000 0.000 0.210 263 K C 2.488 179.098 176.600 0.017 0.000 1.049 263 K CA 1.885 58.136 56.287 -0.059 0.000 0.927 263 K CB -0.288 32.182 32.500 -0.049 0.000 0.713 263 K HN 0.259 nan 8.250 nan 0.000 0.443 264 R N -0.527 119.966 120.500 -0.013 0.000 2.081 264 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 264 R C 1.938 178.373 176.300 0.226 0.000 1.131 264 R CA 1.796 57.949 56.100 0.088 0.000 0.960 264 R CB -0.188 30.160 30.300 0.081 0.000 0.856 264 R HN 0.335 nan 8.270 nan 0.000 0.436 265 W N 0.514 121.831 121.300 0.028 0.000 2.402 265 W HA -0.044 4.616 4.660 -0.000 0.000 0.286 265 W C 1.871 178.364 176.519 -0.044 0.000 1.221 265 W CA 0.351 57.715 57.345 0.031 0.000 1.257 265 W CB -0.665 28.864 29.460 0.114 0.000 1.120 265 W HN 0.131 nan 8.180 nan 0.000 0.551 266 I N -0.303 120.307 120.570 0.067 0.000 2.315 266 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 266 I C 2.205 178.220 176.117 -0.170 0.000 1.117 266 I CA 0.736 61.942 61.300 -0.156 0.000 1.404 266 I CB -0.523 37.234 38.000 -0.406 0.000 1.071 266 I HN -0.214 nan 8.210 nan 0.000 0.419 267 I N 0.338 120.858 120.570 -0.082 0.000 2.208 267 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 267 I C 2.517 178.627 176.117 -0.011 0.000 1.097 267 I CA 1.583 62.857 61.300 -0.044 0.000 1.363 267 I CB -1.157 36.877 38.000 0.056 0.000 1.051 267 I HN 0.249 nan 8.210 nan 0.000 0.413 268 L N 1.186 122.427 121.223 0.031 0.000 2.042 268 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 268 L C 2.413 179.276 176.870 -0.012 0.000 1.076 268 L CA 2.239 57.093 54.840 0.025 0.000 0.749 268 L CB -1.098 40.988 42.059 0.046 0.000 0.893 268 L HN 0.226 nan 8.230 nan 0.000 0.432 269 G N -0.593 108.189 108.800 -0.029 0.000 2.404 269 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.215 269 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.215 269 G C 1.577 176.421 174.900 -0.094 0.000 1.174 269 G CA 0.996 46.060 45.100 -0.060 0.000 0.780 269 G HN 0.423 nan 8.290 nan 0.000 0.537 270 L N 0.497 121.651 121.223 -0.115 0.000 2.046 270 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 270 L C 2.754 179.600 176.870 -0.040 0.000 1.077 270 L CA 0.878 55.659 54.840 -0.098 0.000 0.747 270 L CB -0.459 41.543 42.059 -0.095 0.000 0.896 270 L HN 0.138 nan 8.230 nan 0.000 0.432 271 N N 0.528 119.216 118.700 -0.019 0.000 2.120 271 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 271 N C 1.777 177.285 175.510 -0.003 0.000 1.024 271 N CA 1.273 54.328 53.050 0.008 0.000 0.852 271 N CB -0.122 38.375 38.487 0.016 0.000 1.003 271 N HN 0.357 nan 8.380 nan 0.000 0.424 272 K N 0.604 120.989 120.400 -0.025 0.000 2.103 272 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 272 K C 2.075 178.648 176.600 -0.044 0.000 1.048 272 K CA 0.895 57.162 56.287 -0.035 0.000 0.930 272 K CB -0.104 32.368 32.500 -0.046 0.000 0.716 272 K HN 0.189 nan 8.250 nan 0.000 0.444 273 I N 0.367 120.889 120.570 -0.081 0.000 2.252 273 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 273 I C 2.155 178.312 176.117 0.067 0.000 1.102 273 I CA 0.792 62.030 61.300 -0.103 0.000 1.385 273 I CB -0.194 37.572 38.000 -0.390 0.000 1.064 273 I HN -0.070 nan 8.210 nan 0.000 0.414 274 V N 0.921 120.872 119.914 0.062 0.000 2.287 274 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 274 V C 1.862 178.031 176.094 0.125 0.000 1.053 274 V CA 1.430 63.809 62.300 0.132 0.000 1.027 274 V CB -0.695 31.185 31.823 0.096 0.000 0.646 274 V HN 0.413 nan 8.190 nan 0.000 0.447 278 S N 0.000 115.780 115.700 0.133 0.000 2.498 278 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 278 S CA 0.000 58.254 58.200 0.090 0.000 1.107 278 S CB 0.000 63.236 63.200 0.059 0.000 0.593 278 S HN 0.000 nan 8.310 nan 0.000 0.517