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 1a07_1_A DATA FIRST_RESID 145 DATA SEQUENCE SIQAEEWYFG KITRRESERL LLNAENPRGT FLVRESETTK GAYCLSVSDF DATA SEQUENCE DNAKGLNVKH YKIRKLDSGG FYITSRTQFN SLQQLVAYYS KHADGLCHRL DATA SEQUENCE TTVCP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 145 S C 0.000 174.481 174.600 -0.198 0.000 1.055 145 S CA 0.000 58.133 58.200 -0.111 0.000 1.107 145 S CB 0.000 63.147 63.200 -0.088 0.000 0.593 146 I N 6.179 126.581 120.570 -0.280 0.000 2.493 146 I HA -0.230 nan 4.170 nan 0.000 0.254 146 I C 0.486 176.310 176.117 -0.489 0.000 1.160 146 I CA 1.555 62.543 61.300 -0.521 0.000 1.445 146 I CB 0.313 37.906 38.000 -0.679 0.000 1.086 146 I HN 0.588 8.660 8.210 -0.229 0.000 0.433 147 Q N -0.583 119.067 119.800 -0.250 0.000 2.135 147 Q HA -0.321 nan 4.340 nan 0.000 0.204 147 Q C 1.094 177.047 176.000 -0.079 0.000 0.981 147 Q CA 2.606 58.383 55.803 -0.043 0.000 0.856 147 Q CB -0.846 27.881 28.738 -0.018 0.000 0.902 147 Q HN -0.211 7.908 8.270 -0.216 0.022 0.425 148 A N -3.245 119.482 122.820 -0.155 0.000 2.308 148 A HA 0.036 nan 4.320 nan 0.000 0.217 148 A C -0.375 177.051 177.584 -0.264 0.000 1.216 148 A CA -0.161 51.774 52.037 -0.171 0.000 0.864 148 A CB 0.630 19.550 19.000 -0.133 0.000 0.902 148 A HN -0.644 7.382 8.150 -0.170 0.022 0.499 149 E N -0.050 119.906 120.200 -0.407 0.000 2.413 149 E HA -0.124 nan 4.350 nan 0.000 0.263 149 E C 0.347 176.553 176.600 -0.657 0.000 1.015 149 E CA -0.250 55.736 56.400 -0.689 0.000 0.916 149 E CB 0.489 29.370 29.700 -1.365 0.000 0.947 149 E HN -0.296 7.648 8.360 -0.394 0.179 0.440 150 E N 3.601 123.457 120.200 -0.573 0.000 2.285 150 E HA -0.176 nan 4.350 nan 0.000 0.194 150 E C -0.380 176.086 176.600 -0.224 0.000 0.997 150 E CA 2.203 58.405 56.400 -0.330 0.000 0.845 150 E CB -0.283 29.336 29.700 -0.135 0.000 0.782 150 E HN 0.620 8.653 8.360 -0.545 0.000 0.491 151 W N -6.487 114.829 121.300 0.026 0.000 3.290 151 W HA 0.133 nan 4.660 nan 0.000 0.287 151 W C -1.560 175.110 176.519 0.251 0.000 1.288 151 W CA -2.313 55.075 57.345 0.071 0.000 1.725 151 W CB -0.185 29.263 29.460 -0.019 0.000 1.103 151 W HN -0.616 6.845 8.180 -1.155 0.027 0.670 152 Y N 0.883 121.080 120.300 -0.173 0.000 2.341 152 Y HA 0.045 nan 4.550 nan 0.000 0.340 152 Y C -1.343 174.535 175.900 -0.036 0.000 0.997 152 Y CA -0.182 57.918 58.100 0.001 0.000 1.149 152 Y CB 1.149 39.427 38.460 -0.302 0.000 1.171 152 Y HN -0.598 7.268 8.280 -0.408 0.170 0.494 153 F N 7.016 126.669 119.950 -0.496 0.000 2.735 153 F HA 0.169 nan 4.527 nan 0.000 0.304 153 F C 0.259 175.802 175.800 -0.429 0.000 1.119 153 F CA -1.205 56.585 58.000 -0.351 0.000 1.280 153 F CB -0.248 38.640 39.000 -0.187 0.000 0.994 153 F HN 0.500 8.716 8.300 -0.140 0.000 0.520 154 G N 0.618 108.972 108.800 -0.743 0.000 2.651 154 G HA2 -0.551 nan 3.960 nan 0.000 0.315 154 G HA3 -0.551 nan 3.960 nan 0.000 0.315 154 G C -0.165 174.648 174.900 -0.145 0.000 1.258 154 G CA 0.935 45.782 45.100 -0.423 0.000 1.002 154 G HN -0.069 7.184 8.290 -1.601 0.076 0.551 155 K N 2.462 122.849 120.400 -0.022 0.000 2.627 155 K HA 0.129 nan 4.320 nan 0.000 0.212 155 K C 0.328 176.934 176.600 0.010 0.000 1.041 155 K CA -0.722 55.573 56.287 0.013 0.000 1.205 155 K CB -1.055 31.462 32.500 0.028 0.000 0.936 155 K HN 0.196 8.441 8.250 -0.008 0.000 0.489 156 I N -3.167 117.411 120.570 0.013 0.000 2.779 156 I HA 0.125 nan 4.170 nan 0.000 0.285 156 I C 0.028 176.150 176.117 0.009 0.000 1.134 156 I CA -0.563 60.752 61.300 0.024 0.000 1.398 156 I CB 0.689 38.720 38.000 0.052 0.000 1.404 156 I HN -0.511 7.642 8.210 0.006 0.060 0.587 157 T N -1.866 112.689 114.554 0.002 0.000 2.813 157 T HA 0.045 nan 4.350 nan 0.000 0.297 157 T C 1.197 175.884 174.700 -0.022 0.000 1.036 157 T CA -0.706 61.387 62.100 -0.012 0.000 1.044 157 T CB 1.281 70.141 68.868 -0.014 0.000 0.993 157 T HN -0.098 8.145 8.240 0.005 0.000 0.535 158 R N 2.694 123.161 120.500 -0.055 0.000 2.091 158 R HA -0.429 nan 4.340 nan 0.000 0.238 158 R C 1.578 177.851 176.300 -0.044 0.000 1.136 158 R CA 3.785 59.822 56.100 -0.105 0.000 0.959 158 R CB -0.173 29.992 30.300 -0.225 0.000 0.856 158 R HN 0.556 9.199 8.270 -0.062 -0.409 0.437 159 R N -1.642 118.836 120.500 -0.036 0.000 2.073 159 R HA -0.299 nan 4.340 nan 0.000 0.234 159 R C 2.126 178.425 176.300 -0.002 0.000 1.134 159 R CA 3.230 59.322 56.100 -0.014 0.000 0.952 159 R CB -0.337 29.953 30.300 -0.017 0.000 0.850 159 R HN -0.034 8.204 8.270 -0.044 0.005 0.433 160 E N -1.561 118.636 120.200 -0.005 0.000 2.204 160 E HA -0.219 nan 4.350 nan 0.000 0.194 160 E C 2.056 178.645 176.600 -0.018 0.000 0.989 160 E CA 2.205 58.603 56.400 -0.004 0.000 0.824 160 E CB -0.631 29.071 29.700 0.004 0.000 0.756 160 E HN -0.034 8.321 8.360 -0.008 0.000 0.477 161 S N -0.353 115.338 115.700 -0.015 0.000 2.368 161 S HA -0.319 nan 4.470 nan 0.000 0.224 161 S C 2.182 176.765 174.600 -0.030 0.000 1.029 161 S CA 3.449 61.621 58.200 -0.047 0.000 0.988 161 S CB -0.101 63.108 63.200 0.015 0.000 0.838 161 S HN -0.240 7.960 8.310 -0.000 0.110 0.462 162 E N 2.367 122.588 120.200 0.035 0.000 2.106 162 E HA -0.347 nan 4.350 nan 0.000 0.192 162 E C 2.122 178.718 176.600 -0.006 0.000 0.984 162 E CA 2.930 59.347 56.400 0.027 0.000 0.806 162 E CB -0.368 29.370 29.700 0.064 0.000 0.750 162 E HN -0.532 7.863 8.360 0.058 0.000 0.458 163 R N -0.293 120.202 120.500 -0.008 0.000 2.120 163 R HA -0.259 nan 4.340 nan 0.000 0.234 163 R C 2.074 178.360 176.300 -0.023 0.000 1.123 163 R CA 2.950 59.044 56.100 -0.010 0.000 0.975 163 R CB -0.124 30.173 30.300 -0.005 0.000 0.866 163 R HN -0.499 7.689 8.270 -0.003 0.080 0.446 164 L N -1.910 119.284 121.223 -0.048 0.000 2.068 164 L HA -0.236 nan 4.340 nan 0.000 0.204 164 L C 1.807 178.630 176.870 -0.079 0.000 1.076 164 L CA 2.577 57.374 54.840 -0.071 0.000 0.753 164 L CB 0.466 42.441 42.059 -0.140 0.000 0.910 164 L HN -0.493 7.592 8.230 -0.054 0.112 0.439 165 L N -3.745 117.423 121.223 -0.091 0.000 2.240 165 L HA -0.125 nan 4.340 nan 0.000 0.211 165 L C 0.794 177.639 176.870 -0.042 0.000 1.106 165 L CA 1.702 56.495 54.840 -0.080 0.000 0.793 165 L CB 0.677 42.680 42.059 -0.094 0.000 0.927 165 L HN -0.279 7.896 8.230 -0.092 0.000 0.446 166 L N -0.381 120.826 121.223 -0.026 0.000 2.384 166 L HA -0.044 nan 4.340 nan 0.000 0.258 166 L C -1.795 175.073 176.870 -0.004 0.000 1.266 166 L CA -0.372 54.465 54.840 -0.005 0.000 1.162 166 L CB -1.540 40.521 42.059 0.003 0.000 1.375 166 L HN -0.391 7.789 8.230 -0.030 0.032 0.420 167 N N 2.892 121.587 118.700 -0.008 0.000 2.452 167 N HA 0.071 nan 4.740 nan 0.000 0.277 167 N C 0.195 175.694 175.510 -0.018 0.000 1.078 167 N CA -0.294 52.749 53.050 -0.011 0.000 0.947 167 N CB 2.518 40.996 38.487 -0.014 0.000 1.655 167 N HN -0.586 7.788 8.380 -0.010 0.000 0.490 168 A N 5.617 128.424 122.820 -0.022 0.000 1.997 168 A HA -0.222 nan 4.320 nan 0.000 0.221 168 A C 1.039 178.599 177.584 -0.040 0.000 1.172 168 A CA 2.776 54.791 52.037 -0.038 0.000 0.645 168 A CB -0.394 18.583 19.000 -0.037 0.000 0.813 168 A HN 0.566 8.706 8.150 -0.016 0.000 0.454 169 E N -2.823 117.360 120.200 -0.028 0.000 2.418 169 E HA -0.189 nan 4.350 nan 0.000 0.197 169 E C 0.231 176.817 176.600 -0.023 0.000 1.026 169 E CA 0.522 56.908 56.400 -0.024 0.000 0.862 169 E CB 0.287 29.978 29.700 -0.016 0.000 0.799 169 E HN -0.289 8.359 8.360 -0.023 -0.301 0.518 170 N N 0.411 119.095 118.700 -0.026 0.000 2.438 170 N HA 0.296 nan 4.740 nan 0.000 0.282 170 N C -2.109 173.380 175.510 -0.035 0.000 1.037 170 N CA -2.088 50.947 53.050 -0.025 0.000 0.942 170 N CB -0.145 38.327 38.487 -0.025 0.000 1.136 170 N HN -0.439 7.746 8.380 -0.028 0.178 0.481 171 P HA 0.001 nan 4.420 nan 0.000 0.273 171 P C -0.671 176.574 177.300 -0.092 0.000 1.250 171 P CA -0.587 62.481 63.100 -0.053 0.000 0.793 171 P CB 0.787 32.468 31.700 -0.031 0.000 1.011 172 R N -0.029 120.374 120.500 -0.162 0.000 2.522 172 R HA -0.430 nan 4.340 nan 0.000 0.284 172 R C 0.578 176.567 176.300 -0.519 0.000 1.032 172 R CA 1.620 57.538 56.100 -0.303 0.000 1.049 172 R CB -0.246 29.829 30.300 -0.376 0.000 0.956 172 R HN 0.272 8.463 8.270 -0.132 0.000 0.422 173 G N 3.946 112.555 108.800 -0.317 0.000 2.144 173 G HA2 -0.362 nan 3.960 nan 0.000 0.218 173 G HA3 -0.362 nan 3.960 nan 0.000 0.218 173 G C -0.267 174.690 174.900 0.095 0.000 0.988 173 G CA -0.040 44.994 45.100 -0.109 0.000 0.659 173 G HN 0.610 8.677 8.290 -0.189 0.109 0.522 174 T N 4.196 118.791 114.554 0.068 0.000 2.901 174 T HA 0.597 nan 4.350 nan 0.000 0.301 174 T C -1.329 173.479 174.700 0.180 0.000 1.012 174 T CA 2.166 64.334 62.100 0.113 0.000 1.135 174 T CB 0.031 68.903 68.868 0.007 0.000 0.936 174 T HN -0.703 7.531 8.240 -0.010 0.000 0.539 175 F N 1.619 121.553 119.950 -0.027 0.000 2.664 175 F HA 1.162 nan 4.527 nan 0.000 0.317 175 F C -3.287 172.502 175.800 -0.017 0.000 1.108 175 F CA -2.658 55.320 58.000 -0.037 0.000 0.957 175 F CB 3.292 42.272 39.000 -0.033 0.000 1.365 175 F HN 0.426 8.698 8.300 -0.047 0.000 0.475 176 L N -6.692 114.439 121.223 -0.154 0.000 2.540 176 L HA 0.785 nan 4.340 nan 0.000 0.256 176 L C -2.214 174.766 176.870 0.185 0.000 1.001 176 L CA -1.110 53.632 54.840 -0.164 0.000 0.843 176 L CB 2.984 44.686 42.059 -0.594 0.000 1.436 176 L HN 0.186 8.469 8.230 0.089 0.000 0.410 177 V N -0.188 119.946 119.914 0.368 0.000 2.667 177 V HA 0.814 nan 4.120 nan 0.000 0.308 177 V C -1.602 174.642 176.094 0.251 0.000 1.048 177 V CA -1.310 61.222 62.300 0.386 0.000 0.928 177 V CB 1.697 33.857 31.823 0.562 0.000 1.004 177 V HN 0.612 9.107 8.190 0.508 0.000 0.444 178 R N 2.124 122.764 120.500 0.234 0.000 2.766 178 R HA 0.797 nan 4.340 nan 0.000 0.270 178 R C -1.695 174.797 176.300 0.320 0.000 1.035 178 R CA -1.842 54.310 56.100 0.087 0.000 0.911 178 R CB 2.956 33.283 30.300 0.045 0.000 1.243 178 R HN 0.773 9.229 8.270 0.310 0.000 0.460 179 E N 0.127 120.469 120.200 0.237 0.000 2.366 179 E HA 0.023 nan 4.350 nan 0.000 0.266 179 E C -0.630 176.014 176.600 0.074 0.000 1.051 179 E CA 0.075 56.578 56.400 0.172 0.000 0.884 179 E CB 1.028 30.781 29.700 0.087 0.000 1.006 179 E HN -0.050 8.371 8.360 0.102 0.000 0.417 180 S N 3.094 118.797 115.700 0.005 0.000 2.549 180 S HA -0.129 nan 4.470 nan 0.000 0.286 180 S C 0.141 174.732 174.600 -0.014 0.000 1.314 180 S CA 1.440 59.641 58.200 0.001 0.000 1.062 180 S CB 0.504 63.692 63.200 -0.020 0.000 0.865 180 S HN 0.040 8.307 8.310 -0.072 0.000 0.498 181 E N 2.262 122.452 120.200 -0.017 0.000 2.107 181 E HA -0.055 nan 4.350 nan 0.000 0.191 181 E C 0.725 177.312 176.600 -0.022 0.000 0.982 181 E CA 1.869 58.257 56.400 -0.019 0.000 0.809 181 E CB 0.232 29.916 29.700 -0.027 0.000 0.756 181 E HN 0.457 8.803 8.360 -0.022 0.000 0.459 182 T N -7.750 106.789 114.554 -0.025 0.000 3.016 182 T HA 0.122 nan 4.350 nan 0.000 0.271 182 T C -0.329 174.358 174.700 -0.022 0.000 0.968 182 T CA 0.040 62.127 62.100 -0.022 0.000 0.891 182 T CB 0.367 69.222 68.868 -0.021 0.000 1.149 182 T HN -0.456 7.767 8.240 -0.028 0.000 0.524 183 T N 6.255 120.794 114.554 -0.024 0.000 2.747 183 T HA 0.093 nan 4.350 nan 0.000 0.301 183 T C -0.680 173.996 174.700 -0.041 0.000 0.952 183 T CA 0.011 62.097 62.100 -0.023 0.000 0.983 183 T CB -0.133 68.726 68.868 -0.014 0.000 0.930 183 T HN -0.263 7.962 8.240 -0.024 0.000 0.494 184 K N 5.815 126.194 120.400 -0.035 0.000 2.448 184 K HA 0.086 nan 4.320 nan 0.000 0.278 184 K C 0.549 177.112 176.600 -0.062 0.000 1.009 184 K CA 0.635 56.895 56.287 -0.046 0.000 0.995 184 K CB -0.016 32.468 32.500 -0.026 0.000 0.917 184 K HN 0.243 8.479 8.250 -0.024 0.000 0.481 185 G N -0.110 108.630 108.800 -0.100 0.000 2.328 185 G HA2 -0.301 nan 3.960 nan 0.000 0.256 185 G HA3 -0.301 nan 3.960 nan 0.000 0.256 185 G C -0.661 174.128 174.900 -0.186 0.000 1.014 185 G CA 0.079 45.108 45.100 -0.117 0.000 0.620 185 G HN 0.501 8.727 8.290 -0.107 0.000 0.530 186 A N 0.680 123.407 122.820 -0.155 0.000 2.286 186 A HA 0.275 nan 4.320 nan 0.000 0.286 186 A C -1.527 175.926 177.584 -0.219 0.000 1.097 186 A CA -0.486 51.496 52.037 -0.091 0.000 0.821 186 A CB 1.486 20.479 19.000 -0.012 0.000 1.076 186 A HN -0.711 7.275 8.150 -0.115 0.095 0.490 187 Y N -1.522 118.874 120.300 0.160 0.000 2.654 187 Y HA 0.771 nan 4.550 nan 0.000 0.327 187 Y C -1.342 174.647 175.900 0.148 0.000 1.122 187 Y CA -1.286 56.923 58.100 0.182 0.000 1.227 187 Y CB 4.297 42.894 38.460 0.229 0.000 1.370 187 Y HN -0.016 8.456 8.280 0.321 0.000 0.528 188 C N -1.179 118.341 119.300 0.366 0.000 2.783 188 C HA 0.748 nan 4.460 nan 0.000 0.312 188 C C -2.396 172.753 174.990 0.264 0.000 1.182 188 C CA -1.547 57.629 59.018 0.263 0.000 1.432 188 C CB 2.848 30.704 27.740 0.194 0.000 1.933 188 C HN 0.665 9.166 8.230 0.451 0.000 0.473 189 L N 6.089 127.460 121.223 0.247 0.000 2.280 189 L HA 0.679 nan 4.340 nan 0.000 0.287 189 L C -2.299 174.708 176.870 0.228 0.000 1.023 189 L CA -1.138 53.835 54.840 0.222 0.000 0.819 189 L CB 2.593 44.729 42.059 0.128 0.000 1.212 189 L HN 0.691 9.077 8.230 0.261 0.000 0.420 190 S N 7.583 123.375 115.700 0.153 0.000 2.451 190 S HA 0.648 nan 4.470 nan 0.000 0.301 190 S C -1.828 172.784 174.600 0.021 0.000 1.116 190 S CA -0.780 57.409 58.200 -0.017 0.000 1.093 190 S CB 1.354 64.539 63.200 -0.025 0.000 1.017 190 S HN 0.290 8.697 8.310 0.162 0.000 0.482 191 V N 3.827 123.734 119.914 -0.011 0.000 2.638 191 V HA 0.583 nan 4.120 nan 0.000 0.306 191 V C -1.270 174.820 176.094 -0.006 0.000 1.052 191 V CA -1.560 60.778 62.300 0.062 0.000 0.885 191 V CB 3.221 35.126 31.823 0.137 0.000 0.999 191 V HN 0.439 8.555 8.190 -0.125 0.000 0.424 192 S N 5.343 121.040 115.700 -0.004 0.000 2.565 192 S HA 0.581 nan 4.470 nan 0.000 0.274 192 S C -1.448 173.149 174.600 -0.004 0.000 1.309 192 S CA -1.003 57.188 58.200 -0.015 0.000 1.043 192 S CB 0.979 64.170 63.200 -0.016 0.000 0.939 192 S HN 0.598 8.917 8.310 0.015 0.000 0.504 193 D N 2.907 123.320 120.400 0.022 0.000 2.570 193 D HA 0.357 nan 4.640 nan 0.000 0.244 193 D C -2.564 173.801 176.300 0.109 0.000 1.178 193 D CA -0.843 53.184 54.000 0.045 0.000 0.881 193 D CB 4.402 45.224 40.800 0.036 0.000 1.453 193 D HN 0.598 8.982 8.370 0.022 0.000 0.447 194 F N 1.061 121.002 119.950 -0.014 0.000 2.557 194 F HA 0.494 nan 4.527 nan 0.000 0.316 194 F C -2.653 173.152 175.800 0.008 0.000 1.141 194 F CA -1.449 56.546 58.000 -0.008 0.000 0.922 194 F CB 3.378 42.369 39.000 -0.014 0.000 1.194 194 F HN 0.109 8.492 8.300 0.140 0.000 0.443 195 D N 4.125 123.909 120.400 -1.027 0.000 2.649 195 D HA 0.218 nan 4.640 nan 0.000 0.249 195 D C -1.554 174.127 176.300 -1.032 0.000 1.112 195 D CA -0.866 52.712 54.000 -0.703 0.000 0.850 195 D CB 2.649 43.238 40.800 -0.353 0.000 1.399 195 D HN -0.178 7.467 8.370 -1.207 0.000 0.503 196 N N 0.738 119.079 118.700 -0.598 0.000 2.289 196 N HA -0.283 nan 4.740 nan 0.000 0.184 196 N C 0.306 175.706 175.510 -0.182 0.000 1.016 196 N CA 3.046 55.916 53.050 -0.300 0.000 0.872 196 N CB -0.344 38.128 38.487 -0.026 0.000 0.973 196 N HN 0.457 8.624 8.380 -0.355 0.000 0.433 197 A N -1.428 121.284 122.820 -0.181 0.000 1.984 197 A HA -0.093 nan 4.320 nan 0.000 0.214 197 A C 1.244 178.764 177.584 -0.105 0.000 1.173 197 A CA 1.453 53.428 52.037 -0.104 0.000 0.673 197 A CB -0.111 18.842 19.000 -0.078 0.000 0.830 197 A HN -0.037 7.961 8.150 -0.210 0.025 0.453 198 K N -3.002 117.299 120.400 -0.165 0.000 2.137 198 K HA 0.001 nan 4.320 nan 0.000 0.202 198 K C 1.076 177.620 176.600 -0.092 0.000 1.052 198 K CA -0.233 55.981 56.287 -0.122 0.000 0.961 198 K CB 0.281 32.698 32.500 -0.138 0.000 0.741 198 K HN -0.272 7.838 8.250 -0.235 0.000 0.452 199 G N -0.660 108.028 108.800 -0.186 0.000 2.545 199 G HA2 -0.359 nan 3.960 nan 0.000 0.216 199 G HA3 -0.359 nan 3.960 nan 0.000 0.216 199 G C -2.016 172.909 174.900 0.041 0.000 1.314 199 G CA -0.643 44.464 45.100 0.012 0.000 0.906 199 G HN -0.272 7.773 8.290 -0.357 0.031 0.563 200 L N 1.458 122.892 121.223 0.351 0.000 2.490 200 L HA -0.116 nan 4.340 nan 0.000 0.274 200 L C -0.067 176.860 176.870 0.094 0.000 1.201 200 L CA 1.464 56.480 54.840 0.292 0.000 0.869 200 L CB -0.264 41.912 42.059 0.194 0.000 1.123 200 L HN 0.182 8.636 8.230 0.372 0.000 0.484 201 N N 0.475 119.202 118.700 0.044 0.000 2.591 201 N HA 0.225 nan 4.740 nan 0.000 0.263 201 N C -2.498 172.999 175.510 -0.021 0.000 1.308 201 N CA -0.735 52.315 53.050 -0.000 0.000 0.837 201 N CB 3.421 41.890 38.487 -0.030 0.000 1.548 201 N HN 0.398 8.815 8.380 0.062 0.000 0.493 202 V N -0.430 119.455 119.914 -0.049 0.000 2.483 202 V HA 0.409 nan 4.120 nan 0.000 0.295 202 V C 0.120 176.086 176.094 -0.213 0.000 1.035 202 V CA -1.311 60.906 62.300 -0.139 0.000 0.896 202 V CB 0.843 32.574 31.823 -0.152 0.000 0.986 202 V HN 0.194 8.370 8.190 -0.024 0.000 0.447 203 K N 4.574 124.822 120.400 -0.253 0.000 2.156 203 K HA 0.375 nan 4.320 nan 0.000 0.254 203 K C -1.407 174.884 176.600 -0.516 0.000 0.950 203 K CA -2.634 53.471 56.287 -0.303 0.000 0.849 203 K CB 2.518 34.873 32.500 -0.242 0.000 1.100 203 K HN 0.634 8.780 8.250 -0.173 0.000 0.434 204 H N 0.941 119.812 119.070 -0.332 0.000 2.547 204 H HA 0.555 nan 4.556 nan 0.000 0.342 204 H C -0.781 174.317 175.328 -0.384 0.000 1.048 204 H CA -0.870 55.056 56.048 -0.204 0.000 1.204 204 H CB 1.798 31.501 29.762 -0.098 0.000 1.493 204 H HN 0.241 8.361 8.280 -0.267 0.000 0.511 205 Y N 2.896 123.253 120.300 0.096 0.000 2.341 205 Y HA 0.170 nan 4.550 nan 0.000 0.338 205 Y C -1.314 174.632 175.900 0.077 0.000 0.965 205 Y CA -1.493 56.640 58.100 0.055 0.000 1.108 205 Y CB 2.210 40.661 38.460 -0.015 0.000 1.180 205 Y HN 0.554 9.011 8.280 0.295 0.000 0.458 206 K N 3.189 123.699 120.400 0.184 0.000 2.202 206 K HA 0.329 nan 4.320 nan 0.000 0.264 206 K C -0.798 175.890 176.600 0.146 0.000 1.010 206 K CA -0.427 55.947 56.287 0.145 0.000 0.940 206 K CB 1.073 33.627 32.500 0.090 0.000 0.983 206 K HN 0.291 8.633 8.250 0.153 0.000 0.475 207 I N 4.692 125.359 120.570 0.162 0.000 2.382 207 I HA 0.221 nan 4.170 nan 0.000 0.286 207 I C -1.063 175.112 176.117 0.097 0.000 1.002 207 I CA -0.945 60.452 61.300 0.162 0.000 1.135 207 I CB 1.409 39.586 38.000 0.295 0.000 1.288 207 I HN 0.800 9.023 8.210 0.194 0.103 0.448 208 R N 6.817 127.176 120.500 -0.235 0.000 2.486 208 R HA 0.375 nan 4.340 nan 0.000 0.286 208 R C -1.579 174.582 176.300 -0.232 0.000 0.999 208 R CA -1.940 53.977 56.100 -0.305 0.000 0.993 208 R CB 1.847 31.776 30.300 -0.618 0.000 1.084 208 R HN 0.085 8.062 8.270 -0.487 0.000 0.487 209 K N 2.729 123.057 120.400 -0.120 0.000 2.264 209 K HA 0.145 nan 4.320 nan 0.000 0.277 209 K C -0.573 175.924 176.600 -0.170 0.000 1.067 209 K CA -1.262 54.860 56.287 -0.274 0.000 0.900 209 K CB -0.324 32.092 32.500 -0.141 0.000 1.124 209 K HN 0.188 8.400 8.250 -0.064 0.000 0.469 210 L N 6.447 127.583 121.223 -0.146 0.000 2.456 210 L HA -0.077 nan 4.340 nan 0.000 0.272 210 L C 1.851 178.686 176.870 -0.059 0.000 1.189 210 L CA 0.532 55.374 54.840 0.003 0.000 0.846 210 L CB 0.704 42.791 42.059 0.047 0.000 1.111 210 L HN 0.409 8.368 8.230 -0.249 0.122 0.475 211 D N 3.910 124.303 120.400 -0.011 0.000 2.123 211 D HA -0.275 nan 4.640 nan 0.000 0.196 211 D C 0.929 177.216 176.300 -0.021 0.000 0.992 211 D CA 2.527 56.518 54.000 -0.015 0.000 0.833 211 D CB -0.693 40.108 40.800 0.002 0.000 0.954 211 D HN 0.588 8.970 8.370 0.021 0.000 0.455 212 S N -1.212 114.477 115.700 -0.018 0.000 2.603 212 S HA -0.090 nan 4.470 nan 0.000 0.229 212 S C 0.131 174.717 174.600 -0.024 0.000 0.972 212 S CA -0.037 58.153 58.200 -0.016 0.000 0.935 212 S CB -0.054 63.139 63.200 -0.012 0.000 0.769 212 S HN -0.120 8.177 8.310 -0.010 0.007 0.536 213 G N -1.292 107.473 108.800 -0.058 0.000 2.612 213 G HA2 -0.218 nan 3.960 nan 0.000 0.200 213 G HA3 -0.218 nan 3.960 nan 0.000 0.200 213 G C -0.099 174.709 174.900 -0.152 0.000 1.053 213 G CA -0.567 44.491 45.100 -0.070 0.000 0.707 213 G HN -0.083 7.958 8.290 -0.078 0.202 0.497 214 G N -0.087 108.651 108.800 -0.103 0.000 2.583 214 G HA2 0.238 nan 3.960 nan 0.000 0.275 214 G HA3 0.238 nan 3.960 nan 0.000 0.275 214 G C -2.410 172.248 174.900 -0.404 0.000 1.342 214 G CA -0.679 44.382 45.100 -0.065 0.000 1.030 214 G HN -0.386 7.873 8.290 -0.052 0.000 0.520 215 F N -2.867 117.214 119.950 0.220 0.000 2.601 215 F HA 0.731 nan 4.527 nan 0.000 0.309 215 F C -1.743 174.261 175.800 0.339 0.000 1.089 215 F CA -0.885 57.251 58.000 0.227 0.000 0.940 215 F CB 4.634 43.776 39.000 0.237 0.000 1.273 215 F HN 0.034 8.542 8.300 0.347 0.000 0.450 216 Y N -3.879 116.667 120.300 0.410 0.000 2.592 216 Y HA 0.568 nan 4.550 nan 0.000 0.334 216 Y C -2.602 173.480 175.900 0.303 0.000 1.136 216 Y CA -1.055 57.236 58.100 0.317 0.000 1.042 216 Y CB 2.110 40.642 38.460 0.120 0.000 1.325 216 Y HN 0.388 8.702 8.280 0.056 0.000 0.457 217 I N 0.147 121.001 120.570 0.473 0.000 3.971 217 I HA 0.296 nan 4.170 nan 0.000 0.303 217 I C -0.156 176.208 176.117 0.410 0.000 1.233 217 I CA 0.663 62.160 61.300 0.328 0.000 1.346 217 I CB 1.705 39.809 38.000 0.172 0.000 1.273 217 I HN 0.650 9.201 8.210 0.570 0.000 0.448 218 T N -3.334 111.453 114.554 0.389 0.000 2.887 218 T HA 0.391 nan 4.350 nan 0.000 0.292 218 T C -0.125 174.638 174.700 0.104 0.000 1.087 218 T CA -1.600 60.645 62.100 0.242 0.000 1.009 218 T CB 2.808 71.788 68.868 0.187 0.000 1.203 218 T HN -0.479 8.008 8.240 0.412 0.000 0.518 219 S N -0.668 115.023 115.700 -0.014 0.000 2.507 219 S HA -0.149 nan 4.470 nan 0.000 0.235 219 S C 0.405 174.946 174.600 -0.099 0.000 0.988 219 S CA 2.191 60.319 58.200 -0.120 0.000 0.944 219 S CB -0.196 62.943 63.200 -0.101 0.000 0.762 219 S HN 0.353 8.674 8.310 0.018 0.000 0.526 220 R N 1.888 122.360 120.500 -0.047 0.000 2.073 220 R HA -0.090 nan 4.340 nan 0.000 0.229 220 R C 0.084 176.287 176.300 -0.161 0.000 1.120 220 R CA 1.842 57.901 56.100 -0.068 0.000 0.967 220 R CB 0.624 30.922 30.300 -0.003 0.000 0.862 220 R HN -0.636 7.573 8.270 0.008 0.066 0.436 221 T N 0.065 114.479 114.554 -0.233 0.000 2.916 221 T HA 0.296 nan 4.350 nan 0.000 0.305 221 T C -2.109 172.216 174.700 -0.624 0.000 1.119 221 T CA -0.173 61.613 62.100 -0.523 0.000 1.008 221 T CB 2.326 70.684 68.868 -0.851 0.000 1.129 221 T HN -0.407 7.759 8.240 -0.125 0.000 0.480 222 Q N 0.372 119.729 119.800 -0.739 0.000 2.399 222 Q HA 0.720 nan 4.340 nan 0.000 0.276 222 Q C -1.329 174.149 176.000 -0.869 0.000 1.098 222 Q CA -1.006 54.469 55.803 -0.546 0.000 0.827 222 Q CB 3.310 31.929 28.738 -0.199 0.000 1.386 222 Q HN 0.154 8.027 8.270 -0.662 0.000 0.443 223 F N -1.399 118.614 119.950 0.105 0.000 2.599 223 F HA 0.467 nan 4.527 nan 0.000 0.311 223 F C 0.121 176.035 175.800 0.191 0.000 1.076 223 F CA -1.163 56.895 58.000 0.096 0.000 0.937 223 F CB 3.960 43.016 39.000 0.094 0.000 1.282 223 F HN 0.527 8.918 8.300 0.152 0.000 0.460 224 N N 1.271 120.180 118.700 0.348 0.000 2.424 224 N HA 0.013 nan 4.740 nan 0.000 0.178 224 N C -0.621 175.133 175.510 0.406 0.000 1.060 224 N CA 1.686 54.911 53.050 0.292 0.000 0.901 224 N CB 1.237 39.829 38.487 0.175 0.000 0.979 224 N HN 0.159 8.926 8.380 0.318 -0.196 0.451 225 S N -2.251 113.662 115.700 0.355 0.000 2.607 225 S HA 0.200 nan 4.470 nan 0.000 0.273 225 S C -0.041 174.464 174.600 -0.158 0.000 1.148 225 S CA -0.763 57.536 58.200 0.164 0.000 0.833 225 S CB 2.371 65.629 63.200 0.097 0.000 1.130 225 S HN -0.718 7.849 8.310 0.329 -0.060 0.470 226 L N 0.975 121.872 121.223 -0.544 0.000 2.131 226 L HA -0.342 nan 4.340 nan 0.000 0.210 226 L C 1.134 177.803 176.870 -0.335 0.000 1.092 226 L CA 3.594 58.097 54.840 -0.562 0.000 0.759 226 L CB -0.353 41.377 42.059 -0.549 0.000 0.903 226 L HN 0.529 8.402 8.230 -0.596 0.000 0.435 227 Q N -1.974 117.764 119.800 -0.102 0.000 2.061 227 Q HA -0.407 nan 4.340 nan 0.000 0.204 227 Q C 2.498 178.407 176.000 -0.152 0.000 0.984 227 Q CA 3.655 59.446 55.803 -0.021 0.000 0.846 227 Q CB -1.250 27.557 28.738 0.115 0.000 0.902 227 Q HN 0.025 8.250 8.270 -0.049 0.016 0.421 228 Q N -0.544 119.188 119.800 -0.113 0.000 2.167 228 Q HA -0.290 nan 4.340 nan 0.000 0.202 228 Q C 2.610 178.358 176.000 -0.420 0.000 0.970 228 Q CA 2.776 58.508 55.803 -0.117 0.000 0.855 228 Q CB -0.104 28.672 28.738 0.062 0.000 0.911 228 Q HN -0.485 7.752 8.270 -0.056 0.000 0.438 229 L N 0.137 120.973 121.223 -0.646 0.000 2.027 229 L HA -0.337 nan 4.340 nan 0.000 0.206 229 L C 1.442 177.949 176.870 -0.605 0.000 1.074 229 L CA 3.409 57.590 54.840 -1.100 0.000 0.745 229 L CB -0.032 41.633 42.059 -0.658 0.000 0.898 229 L HN -0.346 7.533 8.230 -0.426 0.095 0.433 230 V N -1.400 118.188 119.914 -0.543 0.000 2.343 230 V HA -0.528 nan 4.120 nan 0.000 0.247 230 V C 1.946 177.784 176.094 -0.426 0.000 1.051 230 V CA 4.240 66.196 62.300 -0.574 0.000 1.036 230 V CB -1.153 30.116 31.823 -0.923 0.000 0.654 230 V HN 0.039 7.883 8.190 -0.577 0.000 0.451 231 A N -0.402 122.223 122.820 -0.326 0.000 1.877 231 A HA -0.273 nan 4.320 nan 0.000 0.216 231 A C 2.179 179.641 177.584 -0.202 0.000 1.186 231 A CA 3.098 55.009 52.037 -0.210 0.000 0.620 231 A CB -0.727 18.203 19.000 -0.117 0.000 0.822 231 A HN -0.263 7.685 8.150 -0.336 0.000 0.443 232 Y N 0.985 121.081 120.300 -0.341 0.000 2.097 232 Y HA -0.446 nan 4.550 nan 0.000 0.282 232 Y C 1.728 177.419 175.900 -0.349 0.000 1.152 232 Y CA 4.063 61.983 58.100 -0.300 0.000 1.136 232 Y CB 0.317 38.567 38.460 -0.349 0.000 0.975 232 Y HN -0.399 7.768 8.280 -0.189 0.000 0.498 233 Y N -4.353 115.843 120.300 -0.174 0.000 2.632 233 Y HA -0.247 nan 4.550 nan 0.000 0.301 233 Y C 2.157 177.832 175.900 -0.375 0.000 1.172 233 Y CA 2.521 60.467 58.100 -0.256 0.000 1.328 233 Y CB -1.211 37.110 38.460 -0.230 0.000 1.016 233 Y HN -0.159 8.014 8.280 -0.177 0.000 0.529 234 S N 0.480 116.002 115.700 -0.297 0.000 2.461 234 S HA -0.178 nan 4.470 nan 0.000 0.228 234 S C 0.715 175.121 174.600 -0.323 0.000 1.005 234 S CA 3.712 61.736 58.200 -0.292 0.000 0.942 234 S CB -0.555 62.489 63.200 -0.259 0.000 0.776 234 S HN -0.113 7.836 8.310 -0.305 0.177 0.514 235 K N -0.048 120.045 120.400 -0.511 0.000 2.214 235 K HA -0.004 nan 4.320 nan 0.000 0.201 235 K C 0.497 176.573 176.600 -0.872 0.000 1.049 235 K CA 1.347 57.191 56.287 -0.738 0.000 0.978 235 K CB 1.340 33.194 32.500 -1.076 0.000 0.842 235 K HN -0.363 7.401 8.250 -0.551 0.156 0.474 236 H N -1.110 117.699 119.070 -0.435 0.000 2.658 236 H HA 0.254 nan 4.556 nan 0.000 0.337 236 H C -0.854 174.383 175.328 -0.150 0.000 1.009 236 H CA -1.417 54.419 56.048 -0.353 0.000 1.231 236 H CB 1.463 30.889 29.762 -0.560 0.000 1.508 236 H HN -0.380 7.415 8.280 -0.809 0.000 0.517 237 A N 3.156 125.995 122.820 0.031 0.000 1.929 237 A HA -0.132 nan 4.320 nan 0.000 0.216 237 A C -0.543 177.174 177.584 0.221 0.000 1.176 237 A CA 1.435 53.523 52.037 0.085 0.000 0.628 237 A CB 0.581 19.567 19.000 -0.024 0.000 0.816 237 A HN 0.460 8.598 8.150 -0.019 0.000 0.444 238 D N -4.784 115.733 120.400 0.194 0.000 2.720 238 D HA -0.323 nan 4.640 nan 0.000 0.229 238 D C -0.150 176.279 176.300 0.216 0.000 1.198 238 D CA 1.058 55.196 54.000 0.229 0.000 0.639 238 D CB -1.641 39.370 40.800 0.351 0.000 1.003 238 D HN 0.226 8.672 8.370 0.126 0.000 0.411 239 G N -5.859 103.012 108.800 0.118 0.000 2.284 239 G HA2 -0.331 nan 3.960 nan 0.000 0.216 239 G HA3 -0.331 nan 3.960 nan 0.000 0.216 239 G C -0.491 174.428 174.900 0.033 0.000 1.009 239 G CA -0.346 44.807 45.100 0.088 0.000 0.625 239 G HN -0.276 8.069 8.290 0.092 0.000 0.501 240 L N 0.158 121.332 121.223 -0.082 0.000 2.476 240 L HA -0.102 nan 4.340 nan 0.000 0.264 240 L C 0.612 177.480 176.870 -0.003 0.000 1.224 240 L CA 0.127 54.821 54.840 -0.243 0.000 0.821 240 L CB 0.378 42.173 42.059 -0.441 0.000 1.101 240 L HN -0.064 7.973 8.230 -0.029 0.176 0.488 241 C N -3.508 115.862 119.300 0.116 0.000 2.422 241 C HA -0.214 nan 4.460 nan 0.000 0.279 241 C C -0.764 174.318 174.990 0.153 0.000 1.305 241 C CA 0.736 59.843 59.018 0.150 0.000 1.757 241 C CB 0.110 27.964 27.740 0.191 0.000 1.962 241 C HN 0.067 8.423 8.230 0.210 0.000 0.499 242 H N -2.743 116.322 119.070 -0.008 0.000 3.068 242 H HA 0.097 nan 4.556 nan 0.000 0.342 242 H C -2.151 173.141 175.328 -0.062 0.000 1.284 242 H CA -1.246 54.794 56.048 -0.015 0.000 1.181 242 H CB 1.680 31.448 29.762 0.010 0.000 1.898 242 H HN -0.715 7.591 8.280 0.082 0.023 0.540 243 R N 1.932 122.339 120.500 -0.154 0.000 2.697 243 R HA -0.101 nan 4.340 nan 0.000 0.265 243 R C -0.727 175.600 176.300 0.045 0.000 1.009 243 R CA 0.747 56.794 56.100 -0.089 0.000 1.099 243 R CB 0.544 30.738 30.300 -0.175 0.000 0.965 243 R HN 0.243 8.199 8.270 -0.523 0.000 0.428 244 L N 3.003 124.136 121.223 -0.150 0.000 2.315 244 L HA -0.047 nan 4.340 nan 0.000 0.283 244 L C 0.335 177.146 176.870 -0.098 0.000 1.089 244 L CA 0.795 55.456 54.840 -0.297 0.000 0.833 244 L CB -0.694 40.821 42.059 -0.907 0.000 1.170 244 L HN 0.377 8.369 8.230 -0.202 0.117 0.442 245 T N 0.928 115.537 114.554 0.093 0.000 3.082 245 T HA 0.136 nan 4.350 nan 0.000 0.235 245 T C 0.854 175.670 174.700 0.193 0.000 0.991 245 T CA 0.453 62.627 62.100 0.123 0.000 1.220 245 T CB 0.858 69.800 68.868 0.122 0.000 0.909 245 T HN 0.537 8.746 8.240 0.141 0.116 0.424 246 T N 5.603 120.307 114.554 0.250 0.000 2.770 246 T HA 0.324 nan 4.350 nan 0.000 0.283 246 T C -1.116 173.692 174.700 0.180 0.000 0.988 246 T CA -0.183 62.035 62.100 0.198 0.000 0.957 246 T CB 1.294 70.218 68.868 0.094 0.000 0.930 246 T HN -0.493 7.899 8.240 0.254 0.000 0.443 247 V N 5.390 125.357 119.914 0.088 0.000 2.599 247 V HA -0.032 nan 4.120 nan 0.000 0.300 247 V C 0.516 176.535 176.094 -0.126 0.000 1.034 247 V CA 0.630 62.802 62.300 -0.212 0.000 1.115 247 V CB -0.167 31.670 31.823 0.023 0.000 0.934 247 V HN 0.321 8.612 8.190 0.168 0.000 0.485 248 C N 9.883 129.055 119.300 -0.214 0.000 2.642 248 C HA 0.116 nan 4.460 nan 0.000 0.420 248 C C -1.341 173.727 174.990 0.131 0.000 1.349 248 C CA -0.828 58.133 59.018 -0.095 0.000 1.821 248 C CB -0.326 27.220 27.740 -0.323 0.000 2.637 248 C HN 0.399 8.353 8.230 -0.460 0.000 0.605 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.178 63.100 0.130 0.000 0.800 249 P CB 0.000 31.734 31.700 0.056 0.000 0.726