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 1a1b_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 0.000 174.501 174.600 -0.165 0.000 1.055 145 S CA 0.000 58.145 58.200 -0.091 0.000 1.107 145 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 146 I N 6.413 126.842 120.570 -0.236 0.000 2.756 146 I HA -0.288 nan 4.170 nan 0.000 0.262 146 I C 0.643 176.550 176.117 -0.350 0.000 1.225 146 I CA 1.524 62.561 61.300 -0.438 0.000 1.472 146 I CB 0.181 37.799 38.000 -0.636 0.000 1.094 146 I HN 0.677 8.770 8.210 -0.194 0.000 0.454 147 Q N -0.473 119.240 119.800 -0.143 0.000 2.170 147 Q HA -0.275 nan 4.340 nan 0.000 0.203 147 Q C 0.911 176.887 176.000 -0.039 0.000 0.976 147 Q CA 2.463 58.279 55.803 0.022 0.000 0.858 147 Q CB -0.613 28.133 28.738 0.013 0.000 0.907 147 Q HN -0.267 7.881 8.270 -0.135 0.042 0.433 148 A N -3.247 119.498 122.820 -0.125 0.000 2.308 148 A HA 0.060 nan 4.320 nan 0.000 0.217 148 A C -0.258 177.180 177.584 -0.244 0.000 1.216 148 A CA -0.367 51.577 52.037 -0.154 0.000 0.864 148 A CB 0.619 19.544 19.000 -0.123 0.000 0.902 148 A HN -0.677 7.355 8.150 -0.142 0.033 0.499 149 E N -0.479 119.497 120.200 -0.374 0.000 2.373 149 E HA -0.046 nan 4.350 nan 0.000 0.267 149 E C 1.307 177.568 176.600 -0.564 0.000 1.032 149 E CA -0.065 55.949 56.400 -0.644 0.000 0.889 149 E CB 0.498 29.411 29.700 -1.310 0.000 0.984 149 E HN -0.550 7.422 8.360 -0.346 0.180 0.425 150 E N 6.187 126.097 120.200 -0.484 0.000 2.118 150 E HA -0.244 nan 4.350 nan 0.000 0.195 150 E C 0.069 176.590 176.600 -0.133 0.000 0.992 150 E CA 2.705 58.952 56.400 -0.256 0.000 0.804 150 E CB -0.246 29.395 29.700 -0.098 0.000 0.741 150 E HN 0.591 8.665 8.360 -0.478 0.000 0.458 151 W N -8.006 113.337 121.300 0.071 0.000 3.197 151 W HA 0.040 nan 4.660 nan 0.000 0.274 151 W C -0.935 175.781 176.519 0.329 0.000 1.297 151 W CA -1.883 55.547 57.345 0.142 0.000 1.662 151 W CB 0.066 29.589 29.460 0.106 0.000 1.106 151 W HN -0.525 7.158 8.180 -0.789 0.023 0.663 152 Y N 0.783 121.068 120.300 -0.025 0.000 2.327 152 Y HA 0.030 nan 4.550 nan 0.000 0.336 152 Y C -1.250 174.699 175.900 0.082 0.000 1.035 152 Y CA -0.246 57.924 58.100 0.117 0.000 1.165 152 Y CB 0.925 39.235 38.460 -0.250 0.000 1.181 152 Y HN -0.641 7.294 8.280 -0.286 0.173 0.494 153 F N 6.997 126.634 119.950 -0.521 0.000 2.668 153 F HA 0.185 nan 4.527 nan 0.000 0.301 153 F C -0.025 175.487 175.800 -0.479 0.000 1.106 153 F CA -1.010 56.760 58.000 -0.383 0.000 1.289 153 F CB 0.178 39.074 39.000 -0.174 0.000 1.006 153 F HN 0.898 9.132 8.300 -0.110 0.000 0.535 154 G N 0.214 108.505 108.800 -0.849 0.000 2.591 154 G HA2 -0.550 nan 3.960 nan 0.000 0.298 154 G HA3 -0.550 nan 3.960 nan 0.000 0.298 154 G C -0.534 174.300 174.900 -0.110 0.000 1.195 154 G CA 0.749 45.614 45.100 -0.392 0.000 0.989 154 G HN -0.315 6.772 8.290 -2.004 0.000 0.551 155 K N 2.428 122.818 120.400 -0.017 0.000 2.520 155 K HA 0.205 nan 4.320 nan 0.000 0.205 155 K C 0.424 177.033 176.600 0.016 0.000 1.035 155 K CA -0.941 55.355 56.287 0.015 0.000 1.188 155 K CB -0.699 31.816 32.500 0.025 0.000 0.894 155 K HN 0.166 8.408 8.250 -0.014 0.000 0.497 156 I N -2.424 118.161 120.570 0.025 0.000 2.813 156 I HA 0.023 nan 4.170 nan 0.000 0.287 156 I C -0.021 176.106 176.117 0.017 0.000 1.196 156 I CA -0.270 61.050 61.300 0.034 0.000 1.421 156 I CB 0.389 38.428 38.000 0.064 0.000 1.365 156 I HN -0.581 7.582 8.210 0.025 0.061 0.591 157 T N -1.150 113.409 114.554 0.008 0.000 2.788 157 T HA 0.079 nan 4.350 nan 0.000 0.287 157 T C 1.119 175.811 174.700 -0.013 0.000 1.007 157 T CA -0.848 61.248 62.100 -0.006 0.000 1.005 157 T CB 1.501 70.363 68.868 -0.009 0.000 1.012 157 T HN -0.162 8.085 8.240 0.011 0.000 0.530 158 R N 2.380 122.855 120.500 -0.042 0.000 2.083 158 R HA -0.439 nan 4.340 nan 0.000 0.237 158 R C 1.605 177.893 176.300 -0.020 0.000 1.137 158 R CA 3.875 59.929 56.100 -0.078 0.000 0.951 158 R CB -0.194 30.003 30.300 -0.173 0.000 0.851 158 R HN 0.555 9.201 8.270 -0.049 -0.405 0.434 159 R N -1.379 119.109 120.500 -0.020 0.000 2.083 159 R HA -0.347 nan 4.340 nan 0.000 0.237 159 R C 2.324 178.627 176.300 0.006 0.000 1.137 159 R CA 3.317 59.416 56.100 -0.002 0.000 0.951 159 R CB -0.502 29.793 30.300 -0.008 0.000 0.851 159 R HN 0.129 8.380 8.270 -0.032 0.000 0.434 160 E N -1.720 118.481 120.200 0.002 0.000 2.110 160 E HA -0.290 nan 4.350 nan 0.000 0.193 160 E C 2.419 179.010 176.600 -0.015 0.000 0.988 160 E CA 2.827 59.227 56.400 0.000 0.000 0.804 160 E CB -0.424 29.282 29.700 0.009 0.000 0.745 160 E HN -0.399 7.961 8.360 -0.000 0.000 0.458 161 S N -0.352 115.340 115.700 -0.013 0.000 2.382 161 S HA -0.330 nan 4.470 nan 0.000 0.228 161 S C 2.210 176.794 174.600 -0.027 0.000 1.027 161 S CA 3.408 61.579 58.200 -0.048 0.000 0.991 161 S CB -0.166 63.037 63.200 0.006 0.000 0.823 161 S HN -0.160 8.153 8.310 0.005 0.000 0.469 162 E N 2.480 122.701 120.200 0.035 0.000 2.106 162 E HA -0.341 nan 4.350 nan 0.000 0.192 162 E C 2.084 178.681 176.600 -0.006 0.000 0.984 162 E CA 2.950 59.366 56.400 0.027 0.000 0.806 162 E CB -0.306 29.433 29.700 0.065 0.000 0.750 162 E HN -0.501 7.895 8.360 0.060 0.000 0.458 163 R N -0.060 120.436 120.500 -0.007 0.000 2.096 163 R HA -0.258 nan 4.340 nan 0.000 0.235 163 R C 2.218 178.502 176.300 -0.026 0.000 1.127 163 R CA 3.037 59.130 56.100 -0.012 0.000 0.968 163 R CB -0.070 30.227 30.300 -0.006 0.000 0.861 163 R HN -0.286 7.905 8.270 -0.001 0.078 0.440 164 L N -1.745 119.449 121.223 -0.049 0.000 2.056 164 L HA -0.271 nan 4.340 nan 0.000 0.207 164 L C 1.835 178.658 176.870 -0.079 0.000 1.078 164 L CA 2.738 57.535 54.840 -0.071 0.000 0.749 164 L CB 0.425 42.400 42.059 -0.140 0.000 0.901 164 L HN -0.185 7.931 8.230 -0.053 0.082 0.433 165 L N -3.693 117.479 121.223 -0.086 0.000 2.270 165 L HA -0.122 nan 4.340 nan 0.000 0.210 165 L C 0.590 177.431 176.870 -0.047 0.000 1.104 165 L CA 1.541 56.334 54.840 -0.078 0.000 0.804 165 L CB 0.846 42.851 42.059 -0.090 0.000 0.937 165 L HN -0.284 7.814 8.230 -0.082 0.083 0.450 166 L N -1.111 120.092 121.223 -0.033 0.000 2.395 166 L HA -0.081 nan 4.340 nan 0.000 0.268 166 L C -1.490 175.368 176.870 -0.021 0.000 1.223 166 L CA -0.014 54.815 54.840 -0.019 0.000 1.093 166 L CB -1.888 40.166 42.059 -0.008 0.000 1.349 166 L HN -0.237 7.974 8.230 -0.032 0.000 0.427 167 N N 2.385 121.069 118.700 -0.026 0.000 2.406 167 N HA 0.120 nan 4.740 nan 0.000 0.283 167 N C -0.011 175.478 175.510 -0.036 0.000 1.074 167 N CA 0.073 53.106 53.050 -0.028 0.000 0.916 167 N CB 3.148 41.619 38.487 -0.027 0.000 1.639 167 N HN -0.565 7.799 8.380 -0.027 0.000 0.485 168 A N 6.269 129.064 122.820 -0.042 0.000 1.997 168 A HA -0.288 nan 4.320 nan 0.000 0.221 168 A C 0.862 178.415 177.584 -0.051 0.000 1.172 168 A CA 2.723 54.726 52.037 -0.057 0.000 0.645 168 A CB -0.235 18.732 19.000 -0.056 0.000 0.813 168 A HN 0.612 8.739 8.150 -0.037 0.000 0.454 169 E N -2.170 118.008 120.200 -0.037 0.000 2.418 169 E HA -0.168 nan 4.350 nan 0.000 0.197 169 E C 0.318 176.901 176.600 -0.028 0.000 1.026 169 E CA 0.325 56.707 56.400 -0.030 0.000 0.862 169 E CB 0.176 29.863 29.700 -0.021 0.000 0.799 169 E HN -0.043 8.650 8.360 -0.033 -0.353 0.518 170 N N 0.324 119.005 118.700 -0.031 0.000 2.434 170 N HA 0.283 nan 4.740 nan 0.000 0.272 170 N C -2.316 173.176 175.510 -0.030 0.000 1.040 170 N CA -2.156 50.878 53.050 -0.026 0.000 0.956 170 N CB 0.598 39.067 38.487 -0.029 0.000 1.108 170 N HN -0.265 7.930 8.380 -0.035 0.164 0.481 171 P HA -0.055 nan 4.420 nan 0.000 0.270 171 P C -1.144 176.117 177.300 -0.065 0.000 1.227 171 P CA -0.132 62.949 63.100 -0.032 0.000 0.788 171 P CB 0.742 32.438 31.700 -0.006 0.000 0.926 172 R N -0.706 119.714 120.500 -0.134 0.000 2.537 172 R HA -0.188 nan 4.340 nan 0.000 0.280 172 R C 0.926 176.994 176.300 -0.387 0.000 1.058 172 R CA 0.515 56.453 56.100 -0.270 0.000 1.057 172 R CB -0.690 29.356 30.300 -0.423 0.000 0.973 172 R HN 0.276 8.480 8.270 -0.109 0.000 0.438 173 G N 4.078 112.760 108.800 -0.197 0.000 2.176 173 G HA2 -0.380 nan 3.960 nan 0.000 0.232 173 G HA3 -0.380 nan 3.960 nan 0.000 0.232 173 G C -0.266 174.738 174.900 0.173 0.000 0.986 173 G CA -0.005 45.121 45.100 0.044 0.000 0.643 173 G HN 0.591 8.806 8.290 -0.124 0.000 0.522 174 T N 5.147 119.768 114.554 0.112 0.000 2.916 174 T HA 0.442 nan 4.350 nan 0.000 0.303 174 T C -1.215 173.605 174.700 0.199 0.000 1.025 174 T CA 2.643 64.823 62.100 0.133 0.000 1.142 174 T CB -0.174 68.701 68.868 0.013 0.000 0.947 174 T HN -0.598 7.608 8.240 0.029 0.052 0.544 175 F N 1.024 120.965 119.950 -0.016 0.000 2.715 175 F HA 1.172 nan 4.527 nan 0.000 0.318 175 F C -3.215 172.575 175.800 -0.017 0.000 1.141 175 F CA -2.598 55.386 58.000 -0.028 0.000 0.950 175 F CB 3.223 42.209 39.000 -0.023 0.000 1.374 175 F HN 0.378 8.571 8.300 -0.178 0.000 0.477 176 L N -7.189 114.030 121.223 -0.007 0.000 2.622 176 L HA 0.746 nan 4.340 nan 0.000 0.258 176 L C -2.267 174.749 176.870 0.244 0.000 0.996 176 L CA -0.701 54.118 54.840 -0.034 0.000 0.858 176 L CB 3.137 44.903 42.059 -0.489 0.000 1.449 176 L HN 0.188 8.541 8.230 0.204 0.000 0.411 177 V N -0.037 120.122 119.914 0.409 0.000 2.513 177 V HA 0.805 nan 4.120 nan 0.000 0.299 177 V C -1.601 174.695 176.094 0.336 0.000 1.035 177 V CA -1.202 61.352 62.300 0.422 0.000 0.889 177 V CB 1.456 33.621 31.823 0.569 0.000 0.988 177 V HN 0.588 9.110 8.190 0.554 0.000 0.440 178 R N 3.424 124.104 120.500 0.300 0.000 2.810 178 R HA 0.853 nan 4.340 nan 0.000 0.266 178 R C -1.650 174.859 176.300 0.349 0.000 1.061 178 R CA -2.131 54.072 56.100 0.171 0.000 0.943 178 R CB 2.997 33.348 30.300 0.085 0.000 1.237 178 R HN 0.876 9.348 8.270 0.337 0.000 0.459 179 E N -0.324 120.010 120.200 0.223 0.000 2.366 179 E HA 0.033 nan 4.350 nan 0.000 0.266 179 E C -0.898 175.726 176.600 0.041 0.000 1.051 179 E CA 0.233 56.688 56.400 0.092 0.000 0.884 179 E CB 0.979 30.694 29.700 0.025 0.000 1.006 179 E HN -0.074 8.362 8.360 0.127 0.000 0.417 180 S N 3.111 118.800 115.700 -0.018 0.000 2.548 180 S HA -0.089 nan 4.470 nan 0.000 0.277 180 S C 0.433 175.014 174.600 -0.031 0.000 1.315 180 S CA 0.167 58.359 58.200 -0.014 0.000 1.050 180 S CB 0.788 63.976 63.200 -0.020 0.000 0.918 180 S HN 0.265 8.419 8.310 -0.094 0.100 0.497 181 E N 5.705 125.887 120.200 -0.029 0.000 2.230 181 E HA 0.009 nan 4.350 nan 0.000 0.192 181 E C 0.948 177.530 176.600 -0.030 0.000 0.987 181 E CA 1.808 58.191 56.400 -0.028 0.000 0.841 181 E CB -0.052 29.630 29.700 -0.030 0.000 0.783 181 E HN 0.540 8.880 8.360 -0.033 0.000 0.481 182 T N -0.836 113.698 114.554 -0.034 0.000 3.009 182 T HA 0.081 nan 4.350 nan 0.000 0.258 182 T C -0.335 174.350 174.700 -0.024 0.000 1.063 182 T CA 1.251 63.333 62.100 -0.030 0.000 1.139 182 T CB 0.868 69.713 68.868 -0.037 0.000 0.890 182 T HN -0.258 7.915 8.240 -0.037 0.045 0.471 183 T N 5.434 119.972 114.554 -0.027 0.000 2.833 183 T HA 0.260 nan 4.350 nan 0.000 0.297 183 T C -1.453 173.221 174.700 -0.042 0.000 1.015 183 T CA -0.172 61.913 62.100 -0.025 0.000 0.963 183 T CB 0.929 69.787 68.868 -0.017 0.000 0.955 183 T HN -0.376 7.845 8.240 -0.031 0.000 0.449 184 K N 5.691 126.068 120.400 -0.038 0.000 2.270 184 K HA 0.194 nan 4.320 nan 0.000 0.276 184 K C 0.576 177.139 176.600 -0.061 0.000 1.023 184 K CA 0.253 56.509 56.287 -0.051 0.000 0.955 184 K CB -0.092 32.389 32.500 -0.031 0.000 0.975 184 K HN 0.433 8.667 8.250 -0.026 0.000 0.471 185 G N -0.128 108.612 108.800 -0.100 0.000 2.217 185 G HA2 -0.213 nan 3.960 nan 0.000 0.246 185 G HA3 -0.213 nan 3.960 nan 0.000 0.246 185 G C -1.117 173.681 174.900 -0.170 0.000 0.990 185 G CA -0.210 44.827 45.100 -0.105 0.000 0.627 185 G HN 0.301 8.520 8.290 -0.119 0.000 0.522 186 A N 0.273 122.988 122.820 -0.176 0.000 2.306 186 A HA 0.452 nan 4.320 nan 0.000 0.330 186 A C -1.586 175.837 177.584 -0.269 0.000 1.146 186 A CA -0.909 51.054 52.037 -0.123 0.000 0.827 186 A CB 1.760 20.743 19.000 -0.028 0.000 1.178 186 A HN -0.664 7.323 8.150 -0.141 0.079 0.490 187 Y N -0.934 119.458 120.300 0.155 0.000 2.654 187 Y HA 0.775 nan 4.550 nan 0.000 0.328 187 Y C -1.110 174.874 175.900 0.140 0.000 1.174 187 Y CA -1.357 56.849 58.100 0.177 0.000 1.293 187 Y CB 3.746 42.339 38.460 0.222 0.000 1.464 187 Y HN -0.111 8.364 8.280 0.325 0.000 0.559 188 C N -1.532 117.982 119.300 0.358 0.000 2.811 188 C HA 0.592 nan 4.460 nan 0.000 0.352 188 C C -2.406 172.735 174.990 0.251 0.000 1.098 188 C CA -1.307 57.860 59.018 0.249 0.000 1.295 188 C CB 2.551 30.402 27.740 0.185 0.000 1.758 188 C HN 0.570 9.077 8.230 0.462 0.000 0.488 189 L N 7.335 128.693 121.223 0.224 0.000 2.262 189 L HA 0.665 nan 4.340 nan 0.000 0.288 189 L C -2.361 174.646 176.870 0.228 0.000 1.035 189 L CA -1.089 53.868 54.840 0.196 0.000 0.820 189 L CB 2.271 44.376 42.059 0.076 0.000 1.204 189 L HN 0.567 8.935 8.230 0.231 0.000 0.424 190 S N 8.226 124.030 115.700 0.173 0.000 2.451 190 S HA 0.658 nan 4.470 nan 0.000 0.301 190 S C -1.732 172.898 174.600 0.049 0.000 1.116 190 S CA -0.676 57.546 58.200 0.038 0.000 1.093 190 S CB 1.335 64.543 63.200 0.013 0.000 1.017 190 S HN 0.372 8.788 8.310 0.176 0.000 0.482 191 V N 3.163 123.079 119.914 0.004 0.000 2.638 191 V HA 0.625 nan 4.120 nan 0.000 0.306 191 V C -1.269 174.825 176.094 -0.000 0.000 1.052 191 V CA -1.548 60.796 62.300 0.073 0.000 0.885 191 V CB 2.904 34.815 31.823 0.146 0.000 0.999 191 V HN 0.333 8.454 8.190 -0.114 0.000 0.424 192 S N 5.423 121.126 115.700 0.005 0.000 2.565 192 S HA 0.583 nan 4.470 nan 0.000 0.274 192 S C -1.495 173.104 174.600 -0.002 0.000 1.309 192 S CA -0.956 57.236 58.200 -0.014 0.000 1.043 192 S CB 1.037 64.227 63.200 -0.017 0.000 0.939 192 S HN 0.751 9.081 8.310 0.033 0.000 0.504 193 D N 2.956 123.365 120.400 0.014 0.000 2.570 193 D HA 0.355 nan 4.640 nan 0.000 0.244 193 D C -2.501 173.860 176.300 0.102 0.000 1.178 193 D CA -0.988 53.029 54.000 0.028 0.000 0.881 193 D CB 4.305 45.121 40.800 0.027 0.000 1.453 193 D HN 0.411 8.791 8.370 0.016 0.000 0.447 194 F N 0.088 120.017 119.950 -0.036 0.000 2.573 194 F HA 0.550 nan 4.527 nan 0.000 0.316 194 F C -2.494 173.303 175.800 -0.006 0.000 1.148 194 F CA -1.964 56.022 58.000 -0.024 0.000 0.940 194 F CB 3.575 42.556 39.000 -0.032 0.000 1.214 194 F HN -0.018 8.318 8.300 0.060 0.000 0.448 195 D N 4.545 124.479 120.400 -0.777 0.000 2.575 195 D HA 0.244 nan 4.640 nan 0.000 0.236 195 D C -0.569 175.221 176.300 -0.850 0.000 1.075 195 D CA -1.816 51.700 54.000 -0.806 0.000 0.860 195 D CB 3.296 43.907 40.800 -0.316 0.000 1.475 195 D HN 0.086 8.257 8.370 -0.332 0.000 0.474 196 N N 1.356 119.658 118.700 -0.663 0.000 2.132 196 N HA -0.360 nan 4.740 nan 0.000 0.191 196 N C 0.384 175.876 175.510 -0.030 0.000 1.015 196 N CA 2.569 55.488 53.050 -0.218 0.000 0.864 196 N CB -0.398 38.027 38.487 -0.103 0.000 1.006 196 N HN 0.498 8.526 8.380 -0.587 0.000 0.430 197 A N -0.633 122.145 122.820 -0.069 0.000 1.855 197 A HA -0.096 nan 4.320 nan 0.000 0.213 197 A C 1.001 178.594 177.584 0.016 0.000 1.195 197 A CA 1.767 53.796 52.037 -0.014 0.000 0.610 197 A CB 0.326 19.309 19.000 -0.028 0.000 0.837 197 A HN 0.069 8.283 8.150 -0.130 -0.142 0.444 198 K N -2.654 117.747 120.400 0.002 0.000 2.374 198 K HA 0.091 nan 4.320 nan 0.000 0.196 198 K C 0.601 177.261 176.600 0.100 0.000 1.023 198 K CA -1.227 55.081 56.287 0.034 0.000 1.103 198 K CB -0.075 32.430 32.500 0.010 0.000 0.848 198 K HN -0.280 8.430 8.250 -0.046 -0.488 0.528 199 G N -0.381 108.545 108.800 0.210 0.000 2.583 199 G HA2 -0.423 nan 3.960 nan 0.000 0.292 199 G HA3 -0.423 nan 3.960 nan 0.000 0.292 199 G C -1.460 173.692 174.900 0.420 0.000 1.203 199 G CA 0.032 45.387 45.100 0.425 0.000 0.987 199 G HN -0.043 8.299 8.290 0.170 0.049 0.554 200 L N 2.368 123.729 121.223 0.231 0.000 2.305 200 L HA 0.154 nan 4.340 nan 0.000 0.281 200 L C -0.274 176.649 176.870 0.088 0.000 1.085 200 L CA -0.098 54.837 54.840 0.158 0.000 0.813 200 L CB 0.331 42.428 42.059 0.063 0.000 1.157 200 L HN 0.087 8.407 8.230 0.150 0.000 0.436 201 N N 1.542 120.279 118.700 0.061 0.000 2.647 201 N HA 0.265 nan 4.740 nan 0.000 0.266 201 N C -2.508 172.993 175.510 -0.016 0.000 1.373 201 N CA -0.936 52.126 53.050 0.019 0.000 0.807 201 N CB 3.422 41.916 38.487 0.011 0.000 1.513 201 N HN 0.302 8.727 8.380 0.076 0.000 0.505 202 V N -0.802 119.080 119.914 -0.053 0.000 2.604 202 V HA 0.420 nan 4.120 nan 0.000 0.305 202 V C -0.165 175.789 176.094 -0.233 0.000 1.043 202 V CA -1.419 60.789 62.300 -0.153 0.000 0.888 202 V CB 1.457 33.170 31.823 -0.185 0.000 0.995 202 V HN 0.141 8.312 8.190 -0.031 0.000 0.429 203 K N 4.161 124.402 120.400 -0.264 0.000 2.156 203 K HA 0.398 nan 4.320 nan 0.000 0.254 203 K C -1.494 174.810 176.600 -0.494 0.000 0.950 203 K CA -2.588 53.515 56.287 -0.306 0.000 0.849 203 K CB 2.783 35.161 32.500 -0.204 0.000 1.100 203 K HN 0.573 8.713 8.250 -0.183 0.000 0.434 204 H N 0.466 119.328 119.070 -0.347 0.000 2.689 204 H HA 0.552 nan 4.556 nan 0.000 0.346 204 H C -0.848 174.264 175.328 -0.359 0.000 1.037 204 H CA -0.766 55.163 56.048 -0.198 0.000 1.234 204 H CB 2.179 31.881 29.762 -0.100 0.000 1.572 204 H HN 0.214 8.318 8.280 -0.293 0.000 0.524 205 Y N 2.730 123.091 120.300 0.102 0.000 2.328 205 Y HA 0.150 nan 4.550 nan 0.000 0.336 205 Y C -1.289 174.648 175.900 0.062 0.000 0.960 205 Y CA -1.502 56.627 58.100 0.049 0.000 1.134 205 Y CB 1.963 40.408 38.460 -0.026 0.000 1.166 205 Y HN 0.682 9.153 8.280 0.319 0.000 0.464 206 K N 3.823 124.324 120.400 0.169 0.000 2.295 206 K HA 0.177 nan 4.320 nan 0.000 0.270 206 K C -0.805 175.869 176.600 0.124 0.000 1.011 206 K CA -0.068 56.295 56.287 0.126 0.000 0.953 206 K CB 0.857 33.402 32.500 0.074 0.000 0.956 206 K HN 0.322 8.656 8.250 0.140 0.000 0.477 207 I N 5.366 126.021 120.570 0.141 0.000 2.382 207 I HA 0.188 nan 4.170 nan 0.000 0.286 207 I C -1.172 174.998 176.117 0.089 0.000 1.002 207 I CA -0.971 60.412 61.300 0.138 0.000 1.135 207 I CB 1.316 39.464 38.000 0.246 0.000 1.288 207 I HN 0.636 8.849 8.210 0.176 0.102 0.448 208 R N 6.862 127.218 120.500 -0.241 0.000 2.486 208 R HA 0.348 nan 4.340 nan 0.000 0.286 208 R C -1.562 174.613 176.300 -0.209 0.000 0.999 208 R CA -1.963 53.949 56.100 -0.315 0.000 0.993 208 R CB 1.771 31.662 30.300 -0.681 0.000 1.084 208 R HN 0.345 8.324 8.270 -0.485 0.000 0.487 209 K N 2.584 122.927 120.400 -0.096 0.000 2.240 209 K HA 0.246 nan 4.320 nan 0.000 0.271 209 K C -0.540 175.977 176.600 -0.138 0.000 1.018 209 K CA -1.210 54.935 56.287 -0.237 0.000 0.874 209 K CB 0.257 32.677 32.500 -0.133 0.000 1.098 209 K HN 0.210 8.431 8.250 -0.048 0.000 0.458 210 L N 7.200 128.344 121.223 -0.131 0.000 2.410 210 L HA 0.040 nan 4.340 nan 0.000 0.273 210 L C 1.408 178.236 176.870 -0.070 0.000 1.152 210 L CA 0.347 55.182 54.840 -0.010 0.000 0.855 210 L CB 0.336 42.411 42.059 0.026 0.000 1.129 210 L HN 0.824 8.788 8.230 -0.238 0.124 0.463 211 D N 4.863 125.248 120.400 -0.024 0.000 2.182 211 D HA -0.312 nan 4.640 nan 0.000 0.201 211 D C 0.317 176.600 176.300 -0.027 0.000 0.986 211 D CA 2.861 56.846 54.000 -0.025 0.000 0.847 211 D CB -0.788 40.010 40.800 -0.004 0.000 0.942 211 D HN 0.654 9.028 8.370 0.006 0.000 0.467 212 S N -1.745 113.941 115.700 -0.023 0.000 2.474 212 S HA -0.167 nan 4.470 nan 0.000 0.235 212 S C 0.496 175.078 174.600 -0.030 0.000 0.997 212 S CA 0.550 58.738 58.200 -0.020 0.000 0.949 212 S CB 0.243 63.435 63.200 -0.014 0.000 0.766 212 S HN -0.125 8.164 8.310 -0.015 0.012 0.517 213 G N 1.025 109.784 108.800 -0.069 0.000 3.288 213 G HA2 -0.170 nan 3.960 nan 0.000 0.195 213 G HA3 -0.170 nan 3.960 nan 0.000 0.195 213 G C -0.478 174.321 174.900 -0.168 0.000 1.093 213 G CA -0.209 44.841 45.100 -0.083 0.000 0.852 213 G HN -0.086 7.963 8.290 -0.092 0.186 0.453 214 G N 0.703 109.445 108.800 -0.097 0.000 2.583 214 G HA2 0.204 nan 3.960 nan 0.000 0.275 214 G HA3 0.204 nan 3.960 nan 0.000 0.275 214 G C -2.327 172.420 174.900 -0.254 0.000 1.342 214 G CA -0.518 44.568 45.100 -0.024 0.000 1.030 214 G HN -0.290 7.971 8.290 -0.049 0.000 0.520 215 F N -2.749 117.333 119.950 0.220 0.000 2.588 215 F HA 0.768 nan 4.527 nan 0.000 0.310 215 F C -1.738 174.266 175.800 0.340 0.000 1.082 215 F CA -0.995 57.134 58.000 0.214 0.000 0.929 215 F CB 4.647 43.759 39.000 0.186 0.000 1.254 215 F HN 0.229 8.792 8.300 0.437 0.000 0.455 216 Y N -3.988 116.542 120.300 0.383 0.000 2.581 216 Y HA 0.521 nan 4.550 nan 0.000 0.337 216 Y C -2.161 173.907 175.900 0.281 0.000 1.108 216 Y CA -1.287 57.001 58.100 0.312 0.000 1.033 216 Y CB 2.311 40.855 38.460 0.140 0.000 1.318 216 Y HN 0.613 8.878 8.280 -0.026 0.000 0.459 217 I N 0.559 121.392 120.570 0.438 0.000 3.194 217 I HA 0.278 nan 4.170 nan 0.000 0.271 217 I C 0.149 176.509 176.117 0.404 0.000 1.150 217 I CA 0.949 62.434 61.300 0.307 0.000 1.440 217 I CB 1.360 39.445 38.000 0.141 0.000 1.276 217 I HN 0.603 9.140 8.210 0.545 0.000 0.457 218 T N -3.672 111.106 114.554 0.373 0.000 2.888 218 T HA 0.429 nan 4.350 nan 0.000 0.288 218 T C 0.136 174.899 174.700 0.105 0.000 1.063 218 T CA -1.491 60.747 62.100 0.231 0.000 1.010 218 T CB 2.736 71.710 68.868 0.177 0.000 1.214 218 T HN -0.366 8.111 8.240 0.394 0.000 0.533 219 S N -0.718 114.982 115.700 -0.000 0.000 2.481 219 S HA -0.089 nan 4.470 nan 0.000 0.231 219 S C 0.597 175.145 174.600 -0.085 0.000 0.996 219 S CA 1.991 60.133 58.200 -0.097 0.000 0.942 219 S CB -0.174 62.974 63.200 -0.086 0.000 0.768 219 S HN 0.334 8.661 8.310 0.028 0.000 0.520 220 R N 1.497 121.975 120.500 -0.038 0.000 2.096 220 R HA -0.116 nan 4.340 nan 0.000 0.235 220 R C 0.058 176.268 176.300 -0.151 0.000 1.127 220 R CA 1.606 57.670 56.100 -0.061 0.000 0.968 220 R CB 0.448 30.747 30.300 -0.001 0.000 0.861 220 R HN -0.508 7.718 8.270 0.013 0.051 0.440 221 T N -0.896 113.526 114.554 -0.220 0.000 2.956 221 T HA 0.260 nan 4.350 nan 0.000 0.312 221 T C -2.476 171.871 174.700 -0.588 0.000 1.151 221 T CA -0.054 61.750 62.100 -0.493 0.000 1.024 221 T CB 2.085 70.483 68.868 -0.783 0.000 1.140 221 T HN -0.603 7.565 8.240 -0.120 0.000 0.473 222 Q N 1.631 121.003 119.800 -0.712 0.000 2.416 222 Q HA 0.799 nan 4.340 nan 0.000 0.279 222 Q C -1.713 173.780 176.000 -0.845 0.000 1.101 222 Q CA -0.936 54.560 55.803 -0.512 0.000 0.830 222 Q CB 2.789 31.409 28.738 -0.196 0.000 1.402 222 Q HN 0.132 8.009 8.270 -0.655 0.000 0.445 223 F N -2.439 117.571 119.950 0.100 0.000 2.599 223 F HA 0.243 nan 4.527 nan 0.000 0.311 223 F C -0.588 175.318 175.800 0.176 0.000 1.076 223 F CA -1.066 56.987 58.000 0.088 0.000 0.937 223 F CB 4.307 43.355 39.000 0.081 0.000 1.282 223 F HN 0.456 8.897 8.300 0.234 0.000 0.460 224 N N 0.688 119.591 118.700 0.338 0.000 2.412 224 N HA -0.071 nan 4.740 nan 0.000 0.184 224 N C -1.369 174.356 175.510 0.357 0.000 1.101 224 N CA 1.583 54.800 53.050 0.279 0.000 0.881 224 N CB 0.637 39.223 38.487 0.164 0.000 0.969 224 N HN -0.088 8.677 8.380 0.309 -0.199 0.459 225 S N -4.483 111.413 115.700 0.327 0.000 2.625 225 S HA 0.109 nan 4.470 nan 0.000 0.271 225 S C -0.771 173.719 174.600 -0.183 0.000 1.161 225 S CA -1.157 57.133 58.200 0.149 0.000 0.820 225 S CB 2.619 65.871 63.200 0.087 0.000 1.137 225 S HN -0.891 7.648 8.310 0.320 -0.037 0.470 226 L N 0.712 121.617 121.223 -0.529 0.000 2.156 226 L HA -0.264 nan 4.340 nan 0.000 0.208 226 L C 1.097 177.724 176.870 -0.405 0.000 1.095 226 L CA 3.395 57.867 54.840 -0.612 0.000 0.770 226 L CB -0.318 41.371 42.059 -0.616 0.000 0.914 226 L HN 0.434 8.360 8.230 -0.505 0.000 0.439 227 Q N -2.334 117.398 119.800 -0.115 0.000 2.135 227 Q HA -0.459 nan 4.340 nan 0.000 0.204 227 Q C 2.317 178.225 176.000 -0.153 0.000 0.981 227 Q CA 3.807 59.596 55.803 -0.023 0.000 0.856 227 Q CB -1.199 27.636 28.738 0.161 0.000 0.902 227 Q HN 0.016 8.272 8.270 -0.024 0.000 0.425 228 Q N 0.055 119.777 119.800 -0.131 0.000 2.046 228 Q HA -0.272 nan 4.340 nan 0.000 0.200 228 Q C 2.257 177.988 176.000 -0.449 0.000 0.975 228 Q CA 2.965 58.697 55.803 -0.118 0.000 0.836 228 Q CB -0.039 28.738 28.738 0.065 0.000 0.896 228 Q HN -0.635 7.486 8.270 -0.086 0.098 0.428 229 L N -0.268 120.499 121.223 -0.761 0.000 2.017 229 L HA -0.374 nan 4.340 nan 0.000 0.208 229 L C 1.765 178.263 176.870 -0.621 0.000 1.073 229 L CA 3.312 57.389 54.840 -1.271 0.000 0.745 229 L CB 0.029 41.619 42.059 -0.782 0.000 0.894 229 L HN -0.260 7.668 8.230 -0.503 0.000 0.432 230 V N -1.512 118.068 119.914 -0.557 0.000 2.343 230 V HA -0.513 nan 4.120 nan 0.000 0.247 230 V C 1.893 177.755 176.094 -0.387 0.000 1.051 230 V CA 4.100 66.064 62.300 -0.560 0.000 1.036 230 V CB -1.004 30.266 31.823 -0.921 0.000 0.654 230 V HN 0.308 8.138 8.190 -0.599 0.000 0.451 231 A N -0.773 121.875 122.820 -0.287 0.000 1.902 231 A HA -0.256 nan 4.320 nan 0.000 0.217 231 A C 2.190 179.681 177.584 -0.155 0.000 1.181 231 A CA 2.978 54.914 52.037 -0.168 0.000 0.623 231 A CB -0.659 18.291 19.000 -0.082 0.000 0.818 231 A HN -0.026 7.941 8.150 -0.305 0.000 0.443 232 Y N 0.967 121.088 120.300 -0.299 0.000 2.145 232 Y HA -0.442 nan 4.550 nan 0.000 0.286 232 Y C 1.639 177.352 175.900 -0.312 0.000 1.145 232 Y CA 4.022 61.967 58.100 -0.258 0.000 1.148 232 Y CB 0.344 38.642 38.460 -0.270 0.000 0.981 232 Y HN -0.210 7.973 8.280 -0.161 0.000 0.507 233 Y N -3.900 116.302 120.300 -0.163 0.000 2.616 233 Y HA -0.224 nan 4.550 nan 0.000 0.296 233 Y C 2.385 178.076 175.900 -0.348 0.000 1.154 233 Y CA 2.717 60.669 58.100 -0.246 0.000 1.325 233 Y CB -0.710 37.608 38.460 -0.237 0.000 1.007 233 Y HN -0.208 7.990 8.280 -0.137 0.000 0.542 234 S N 0.058 115.607 115.700 -0.252 0.000 2.461 234 S HA -0.176 nan 4.470 nan 0.000 0.228 234 S C 1.200 175.634 174.600 -0.276 0.000 1.005 234 S CA 3.680 61.731 58.200 -0.247 0.000 0.942 234 S CB -0.461 62.615 63.200 -0.207 0.000 0.776 234 S HN -0.241 7.757 8.310 -0.256 0.158 0.514 235 K N -0.519 119.630 120.400 -0.419 0.000 2.202 235 K HA 0.006 nan 4.320 nan 0.000 0.201 235 K C 0.671 176.746 176.600 -0.876 0.000 1.051 235 K CA 0.867 56.768 56.287 -0.643 0.000 0.977 235 K CB 1.390 33.396 32.500 -0.823 0.000 0.792 235 K HN -0.519 7.325 8.250 -0.433 0.146 0.469 236 H N -1.181 117.616 119.070 -0.454 0.000 2.782 236 H HA 0.215 nan 4.556 nan 0.000 0.347 236 H C -0.987 174.233 175.328 -0.179 0.000 1.038 236 H CA -0.871 54.959 56.048 -0.362 0.000 1.255 236 H CB 1.997 31.449 29.762 -0.515 0.000 1.623 236 H HN -0.316 7.580 8.280 -0.640 0.000 0.525 237 A N 3.481 126.316 122.820 0.024 0.000 1.898 237 A HA -0.149 nan 4.320 nan 0.000 0.216 237 A C -0.363 177.353 177.584 0.219 0.000 1.181 237 A CA 1.669 53.753 52.037 0.079 0.000 0.620 237 A CB 0.489 19.476 19.000 -0.022 0.000 0.819 237 A HN 0.455 8.592 8.150 -0.022 0.000 0.442 238 D N -5.034 115.474 120.400 0.179 0.000 2.704 238 D HA -0.312 nan 4.640 nan 0.000 0.232 238 D C -0.427 175.993 176.300 0.200 0.000 1.183 238 D CA 0.961 55.089 54.000 0.213 0.000 0.647 238 D CB -1.559 39.441 40.800 0.335 0.000 1.013 238 D HN 0.254 8.692 8.370 0.113 0.000 0.415 239 G N -6.058 102.809 108.800 0.111 0.000 2.284 239 G HA2 -0.325 nan 3.960 nan 0.000 0.216 239 G HA3 -0.325 nan 3.960 nan 0.000 0.216 239 G C -0.499 174.422 174.900 0.035 0.000 1.009 239 G CA -0.348 44.803 45.100 0.085 0.000 0.625 239 G HN -0.262 8.080 8.290 0.087 0.000 0.501 240 L N 0.091 121.265 121.223 -0.081 0.000 2.476 240 L HA -0.121 nan 4.340 nan 0.000 0.264 240 L C 0.468 177.338 176.870 0.001 0.000 1.224 240 L CA 0.063 54.754 54.840 -0.250 0.000 0.821 240 L CB 0.369 42.161 42.059 -0.445 0.000 1.101 240 L HN -0.306 7.732 8.230 -0.026 0.176 0.488 241 C N -2.299 117.082 119.300 0.134 0.000 2.422 241 C HA -0.165 nan 4.460 nan 0.000 0.279 241 C C -0.064 175.022 174.990 0.160 0.000 1.305 241 C CA 1.000 60.114 59.018 0.161 0.000 1.757 241 C CB 0.039 27.899 27.740 0.200 0.000 1.962 241 C HN 0.385 8.763 8.230 0.246 0.000 0.499 242 H N -2.284 116.785 119.070 -0.001 0.000 3.068 242 H HA 0.100 nan 4.556 nan 0.000 0.342 242 H C -1.839 173.460 175.328 -0.047 0.000 1.284 242 H CA -1.150 54.893 56.048 -0.008 0.000 1.181 242 H CB 1.341 31.112 29.762 0.016 0.000 1.898 242 H HN -0.932 7.389 8.280 0.093 0.014 0.540 243 R N 2.495 122.842 120.500 -0.254 0.000 2.698 243 R HA -0.063 nan 4.340 nan 0.000 0.266 243 R C -0.907 175.402 176.300 0.015 0.000 1.026 243 R CA 0.771 56.782 56.100 -0.148 0.000 1.102 243 R CB 0.618 30.768 30.300 -0.251 0.000 0.978 243 R HN 0.197 8.080 8.270 -0.645 0.000 0.436 244 L N 3.548 124.697 121.223 -0.124 0.000 2.313 244 L HA -0.009 nan 4.340 nan 0.000 0.282 244 L C 0.270 177.130 176.870 -0.016 0.000 1.092 244 L CA 0.415 55.131 54.840 -0.207 0.000 0.831 244 L CB -0.633 40.937 42.059 -0.814 0.000 1.159 244 L HN 0.167 8.184 8.230 -0.177 0.107 0.442 245 T N 1.052 115.708 114.554 0.170 0.000 3.111 245 T HA 0.166 nan 4.350 nan 0.000 0.236 245 T C 0.635 175.482 174.700 0.245 0.000 0.984 245 T CA 0.623 62.828 62.100 0.175 0.000 1.195 245 T CB 1.254 70.221 68.868 0.164 0.000 0.929 245 T HN 0.430 8.686 8.240 0.233 0.124 0.431 246 T N 5.195 119.917 114.554 0.280 0.000 2.807 246 T HA 0.339 nan 4.350 nan 0.000 0.279 246 T C -1.270 173.469 174.700 0.065 0.000 0.993 246 T CA -0.436 61.767 62.100 0.172 0.000 0.970 246 T CB 1.807 70.724 68.868 0.081 0.000 0.950 246 T HN -0.600 7.820 8.240 0.300 0.000 0.441 247 V N 4.252 124.137 119.914 -0.049 0.000 2.585 247 V HA 0.014 nan 4.120 nan 0.000 0.296 247 V C 0.617 176.589 176.094 -0.203 0.000 1.035 247 V CA 0.224 62.303 62.300 -0.368 0.000 1.084 247 V CB -0.195 31.578 31.823 -0.084 0.000 0.953 247 V HN 0.336 8.570 8.190 0.074 0.000 0.483 248 C N 10.007 129.137 119.300 -0.283 0.000 2.523 248 C HA 0.021 nan 4.460 nan 0.000 0.406 248 C C -1.015 174.012 174.990 0.061 0.000 1.449 248 C CA -0.610 58.325 59.018 -0.138 0.000 1.588 248 C CB -0.697 26.851 27.740 -0.320 0.000 2.514 248 C HN 0.398 8.306 8.230 -0.536 0.000 0.606 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.148 63.100 0.080 0.000 0.800 249 P CB 0.000 31.721 31.700 0.035 0.000 0.726