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 3n70_1_B DATA FIRST_RESID 154 DATA SEQUENCE QYRRRLQQLS ETDIAVWLYG APGTXRXTGA RYLHQXXXXX XXXXXXRELT DATA SEQUENCE PDNAPQLNDF IALAQGXXXX LSHPEHLTRE QQYHLVXXXX XXXXPFRLIG DATA SEQUENCE IGDTSLVELA ASNHIIAELY YCFAXTQIAC LP 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 154 Q HA 0.000 nan 4.340 nan 0.000 0.214 154 Q C 0.000 176.069 176.000 0.115 0.000 1.003 154 Q CA 0.000 55.838 55.803 0.058 0.000 1.022 154 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 155 Y N 1.418 121.683 120.300 -0.059 0.000 2.224 155 Y HA -0.135 4.414 4.550 -0.001 0.000 0.289 155 Y C 3.053 178.891 175.900 -0.104 0.000 1.146 155 Y CA 2.437 60.485 58.100 -0.086 0.000 1.182 155 Y CB 0.149 38.546 38.460 -0.105 0.000 0.983 155 Y HN 0.653 nan 8.280 nan 0.000 0.524 156 R N 0.610 121.102 120.500 -0.014 0.000 2.081 156 R HA -0.191 4.148 4.340 -0.001 0.000 0.235 156 R C 2.189 178.427 176.300 -0.104 0.000 1.131 156 R CA 1.991 58.025 56.100 -0.110 0.000 0.960 156 R CB -2.016 28.259 30.300 -0.042 0.000 0.856 156 R HN 0.511 nan 8.270 nan 0.000 0.436 157 R N -0.119 120.354 120.500 -0.044 0.000 2.073 157 R HA -0.073 4.267 4.340 -0.001 0.000 0.234 157 R C 2.849 179.122 176.300 -0.045 0.000 1.134 157 R CA 2.672 58.757 56.100 -0.026 0.000 0.952 157 R CB -1.736 28.565 30.300 0.001 0.000 0.850 157 R HN 0.809 nan 8.270 nan 0.000 0.433 158 R N -0.087 120.372 120.500 -0.070 0.000 2.070 158 R HA 0.227 4.566 4.340 -0.001 0.000 0.233 158 R C 3.044 179.258 176.300 -0.143 0.000 1.137 158 R CA 2.539 58.589 56.100 -0.082 0.000 0.945 158 R CB -1.853 28.401 30.300 -0.076 0.000 0.845 158 R HN 0.970 nan 8.270 nan 0.000 0.430 159 L N -0.194 120.835 121.223 -0.324 0.000 1.994 159 L HA 0.007 4.346 4.340 -0.001 0.000 0.208 159 L C 3.008 179.847 176.870 -0.050 0.000 1.071 159 L CA 3.270 57.857 54.840 -0.422 0.000 0.745 159 L CB -1.997 39.447 42.059 -1.025 0.000 0.892 159 L HN 0.752 nan 8.230 nan 0.000 0.431 160 Q N -1.007 118.761 119.800 -0.053 0.000 2.046 160 Q HA -0.163 4.176 4.340 -0.001 0.000 0.200 160 Q C 2.332 178.386 176.000 0.091 0.000 0.975 160 Q CA 3.518 59.401 55.803 0.133 0.000 0.836 160 Q CB -1.424 27.353 28.738 0.065 0.000 0.896 160 Q HN 1.147 nan 8.270 nan 0.000 0.428 161 Q N -0.351 119.468 119.800 0.032 0.000 2.084 161 Q HA 0.186 4.526 4.340 -0.001 0.000 0.202 161 Q C 2.659 178.680 176.000 0.034 0.000 0.978 161 Q CA 3.101 58.919 55.803 0.026 0.000 0.844 161 Q CB -1.599 27.146 28.738 0.011 0.000 0.898 161 Q HN 1.411 nan 8.270 nan 0.000 0.426 162 L N 0.183 121.425 121.223 0.032 0.000 2.083 162 L HA 0.178 4.517 4.340 -0.001 0.000 0.209 162 L C 2.960 179.872 176.870 0.069 0.000 1.083 162 L CA 2.943 57.807 54.840 0.040 0.000 0.752 162 L CB -1.942 40.125 42.059 0.014 0.000 0.899 162 L HN 0.807 nan 8.230 nan 0.000 0.433 163 S N -0.127 115.651 115.700 0.131 0.000 2.368 163 S HA -0.073 4.396 4.470 -0.001 0.000 0.225 163 S C 2.286 176.897 174.600 0.018 0.000 1.030 163 S CA 2.642 60.894 58.200 0.087 0.000 0.999 163 S CB -0.701 62.539 63.200 0.067 0.000 0.844 163 S HN 0.998 nan 8.310 nan 0.000 0.459 164 E N 0.885 121.099 120.200 0.023 0.000 2.077 164 E HA 0.040 4.390 4.350 -0.001 0.000 0.193 164 E C 1.404 178.006 176.600 0.004 0.000 0.989 164 E CA 1.285 57.688 56.400 0.005 0.000 0.800 164 E CB -1.503 28.202 29.700 0.008 0.000 0.746 164 E HN 0.584 nan 8.360 nan 0.000 0.452 165 T N 1.881 116.442 114.554 0.011 0.000 2.918 165 T HA 0.241 4.591 4.350 -0.001 0.000 0.302 165 T C 0.517 175.219 174.700 0.003 0.000 1.045 165 T CA 0.257 62.360 62.100 0.005 0.000 1.114 165 T CB 1.096 69.969 68.868 0.007 0.000 0.965 165 T HN 0.569 nan 8.240 nan 0.000 0.540 166 D N 1.067 121.465 120.400 -0.004 0.000 2.339 166 D HA 0.017 4.656 4.640 -0.001 0.000 0.217 166 D C 0.635 176.926 176.300 -0.015 0.000 1.050 166 D CA -0.113 53.883 54.000 -0.006 0.000 0.856 166 D CB -0.141 40.654 40.800 -0.008 0.000 0.922 166 D HN 0.506 nan 8.370 nan 0.000 0.518 167 I N 1.376 121.932 120.570 -0.022 0.000 2.692 167 I HA 0.131 4.300 4.170 -0.001 0.000 0.284 167 I C 0.986 177.065 176.117 -0.063 0.000 1.159 167 I CA -0.667 60.603 61.300 -0.051 0.000 1.423 167 I CB 0.640 38.612 38.000 -0.047 0.000 1.380 167 I HN -0.062 nan 8.210 nan 0.000 0.580 168 A N 6.248 128.974 122.820 -0.157 0.000 2.511 168 A HA 0.361 4.681 4.320 -0.001 0.000 0.242 168 A C -0.198 177.303 177.584 -0.138 0.000 1.069 168 A CA -0.212 51.689 52.037 -0.226 0.000 0.763 168 A CB 0.427 19.050 19.000 -0.630 0.000 1.001 168 A HN 0.636 nan 8.150 nan 0.000 0.498 169 V N 4.064 124.103 119.914 0.208 0.000 2.540 169 V HA 0.655 4.775 4.120 -0.001 0.000 0.302 169 V C -0.693 175.862 176.094 0.769 0.000 1.035 169 V CA -1.036 61.495 62.300 0.385 0.000 0.873 169 V CB 1.554 33.498 31.823 0.202 0.000 0.992 169 V HN 0.954 nan 8.190 nan 0.000 0.428 170 W N 7.059 128.729 121.300 0.617 0.000 2.335 170 W HA 0.694 5.354 4.660 -0.000 0.000 0.307 170 W C -1.157 175.458 176.519 0.161 0.000 1.117 170 W CA -0.488 56.950 57.345 0.155 0.000 1.228 170 W CB 1.387 30.806 29.460 -0.069 0.000 1.240 170 W HN 0.931 nan 8.180 nan 0.000 0.468 171 L N 8.281 129.219 121.223 -0.475 0.000 2.313 171 L HA 0.600 4.940 4.340 -0.001 0.000 0.283 171 L C -1.320 175.259 176.870 -0.485 0.000 1.013 171 L CA -0.979 53.667 54.840 -0.323 0.000 0.816 171 L CB 0.508 42.450 42.059 -0.194 0.000 1.236 171 L HN 0.614 nan 8.230 nan 0.000 0.419 172 Y N 1.336 121.458 120.300 -0.295 0.000 2.693 172 Y HA 1.001 5.551 4.550 -0.000 0.000 0.331 172 Y C 0.490 176.342 175.900 -0.080 0.000 1.092 172 Y CA -1.067 56.924 58.100 -0.182 0.000 1.131 172 Y CB 1.735 40.223 38.460 0.048 0.000 1.318 172 Y HN 1.654 nan 8.280 nan 0.000 0.510 173 G N -0.458 108.381 108.800 0.065 0.000 2.357 173 G HA2 0.466 4.425 3.960 -0.001 0.000 0.289 173 G HA3 0.466 4.425 3.960 -0.001 0.000 0.289 173 G C -1.938 172.968 174.900 0.009 0.000 1.302 173 G CA -0.592 44.487 45.100 -0.035 0.000 0.936 173 G HN 1.249 nan 8.290 nan 0.000 0.513 174 A N 0.570 123.379 122.820 -0.018 0.000 2.295 174 A HA 0.887 5.206 4.320 -0.001 0.000 0.318 174 A C -1.992 175.579 177.584 -0.023 0.000 1.134 174 A CA -1.127 50.906 52.037 -0.006 0.000 0.827 174 A CB 0.555 19.550 19.000 -0.008 0.000 1.136 174 A HN 0.834 nan 8.150 nan 0.000 0.493 175 P HA -0.058 nan 4.420 nan 0.000 0.245 175 P C 0.808 178.093 177.300 -0.025 0.000 1.123 175 P CA 2.077 65.165 63.100 -0.019 0.000 0.853 175 P CB -0.430 31.264 31.700 -0.010 0.000 0.786 176 G N 1.296 110.077 108.800 -0.032 0.000 2.144 176 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.218 176 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.218 176 G C 0.281 175.154 174.900 -0.044 0.000 0.988 176 G CA 0.132 45.212 45.100 -0.032 0.000 0.659 176 G HN 0.812 nan 8.290 nan 0.000 0.522 182 G N 1.556 110.372 108.800 0.026 0.000 2.422 182 G HA2 0.224 4.183 3.960 -0.001 0.000 0.218 182 G HA3 0.224 4.183 3.960 -0.001 0.000 0.218 182 G C 1.949 176.865 174.900 0.027 0.000 1.146 182 G CA 1.613 46.718 45.100 0.007 0.000 0.769 182 G HN 1.143 nan 8.290 nan 0.000 0.547 183 A N 0.816 123.647 122.820 0.018 0.000 1.933 183 A HA 0.102 4.421 4.320 -0.001 0.000 0.218 183 A C 2.708 180.318 177.584 0.044 0.000 1.175 183 A CA 2.668 54.720 52.037 0.025 0.000 0.628 183 A CB -0.779 18.223 19.000 0.002 0.000 0.814 183 A HN 0.530 nan 8.150 nan 0.000 0.444 184 R N -1.220 119.307 120.500 0.045 0.000 2.073 184 R HA -0.174 4.165 4.340 -0.001 0.000 0.234 184 R C 2.191 178.524 176.300 0.055 0.000 1.134 184 R CA 1.904 58.027 56.100 0.039 0.000 0.952 184 R CB -1.747 28.573 30.300 0.034 0.000 0.850 184 R HN 0.820 nan 8.270 nan 0.000 0.433 185 Y N 0.772 121.050 120.300 -0.036 0.000 2.181 185 Y HA -0.060 4.489 4.550 -0.001 0.000 0.288 185 Y C 2.205 178.077 175.900 -0.047 0.000 1.146 185 Y CA 1.733 59.806 58.100 -0.045 0.000 1.164 185 Y CB -0.023 38.397 38.460 -0.066 0.000 0.982 185 Y HN 0.169 nan 8.280 nan 0.000 0.515 186 L N -0.433 120.930 121.223 0.233 0.000 2.093 186 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 186 L C 2.148 179.035 176.870 0.027 0.000 1.085 186 L CA 1.496 56.420 54.840 0.139 0.000 0.755 186 L CB -1.387 40.730 42.059 0.098 0.000 0.904 186 L HN 0.585 nan 8.230 nan 0.000 0.435 187 H N -0.302 118.774 119.070 0.011 0.000 3.109 187 H HA 0.573 5.129 4.556 -0.001 0.000 0.298 187 H C 0.646 175.943 175.328 -0.052 0.000 1.248 187 H CA 0.628 56.669 56.048 -0.012 0.000 1.204 187 H CB -0.791 28.970 29.762 -0.001 0.000 1.367 187 H HN 0.516 nan 8.280 nan 0.000 0.592 201 E N 2.395 122.525 120.200 -0.117 0.000 2.255 201 E HA 0.695 5.044 4.350 -0.001 0.000 0.256 201 E C -0.356 176.223 176.600 -0.035 0.000 0.887 201 E CA -0.501 55.869 56.400 -0.050 0.000 0.782 201 E CB 1.005 30.682 29.700 -0.039 0.000 1.214 201 E HN 0.758 nan 8.360 nan 0.000 0.417 202 L N 1.338 122.568 121.223 0.011 0.000 2.309 202 L HA 0.903 5.242 4.340 -0.001 0.000 0.282 202 L C 0.526 177.309 176.870 -0.145 0.000 1.036 202 L CA -0.890 53.947 54.840 -0.005 0.000 0.806 202 L CB 1.645 43.759 42.059 0.091 0.000 1.220 202 L HN 0.615 nan 8.230 nan 0.000 0.429 203 T N -0.343 114.059 114.554 -0.253 0.000 2.906 203 T HA 0.501 4.851 4.350 -0.001 0.000 0.295 203 T C -2.363 172.101 174.700 -0.393 0.000 1.075 203 T CA -1.772 60.092 62.100 -0.394 0.000 1.005 203 T CB 2.638 71.411 68.868 -0.159 0.000 1.136 203 T HN 0.250 nan 8.240 nan 0.000 0.498 204 P HA -0.012 nan 4.420 nan 0.000 0.215 204 P C 0.618 177.860 177.300 -0.097 0.000 1.157 204 P CA 1.317 64.300 63.100 -0.195 0.000 0.863 204 P CB -0.043 31.602 31.700 -0.092 0.000 0.787 205 D N -1.106 119.250 120.400 -0.075 0.000 2.144 205 D HA -0.181 4.458 4.640 -0.001 0.000 0.199 205 D C 1.735 178.016 176.300 -0.031 0.000 0.984 205 D CA 0.958 54.934 54.000 -0.040 0.000 0.834 205 D CB -1.371 39.412 40.800 -0.028 0.000 0.955 205 D HN 0.117 nan 8.370 nan 0.000 0.465 206 N N 0.963 119.638 118.700 -0.041 0.000 2.223 206 N HA -0.111 4.629 4.740 -0.001 0.000 0.185 206 N C 1.611 177.144 175.510 0.039 0.000 1.016 206 N CA 1.450 54.501 53.050 0.003 0.000 0.863 206 N CB -0.336 38.147 38.487 -0.005 0.000 0.983 206 N HN 0.165 nan 8.380 nan 0.000 0.429 207 A N 0.688 123.506 122.820 -0.004 0.000 2.019 207 A HA -0.009 4.310 4.320 -0.001 0.000 0.219 207 A C -0.141 177.477 177.584 0.056 0.000 1.164 207 A CA 0.937 52.995 52.037 0.034 0.000 0.644 207 A CB -1.460 17.536 19.000 -0.007 0.000 0.805 207 A HN 0.373 nan 8.150 nan 0.000 0.449 208 P HA -0.145 nan 4.420 nan 0.000 0.217 208 P C 0.392 177.674 177.300 -0.030 0.000 1.150 208 P CA 1.125 64.223 63.100 -0.003 0.000 0.832 208 P CB -0.157 31.533 31.700 -0.017 0.000 0.787 209 Q N -0.456 119.298 119.800 -0.077 0.000 2.404 209 Q HA 0.145 4.484 4.340 -0.001 0.000 0.272 209 Q C 1.188 176.965 176.000 -0.370 0.000 0.939 209 Q CA -0.153 55.504 55.803 -0.243 0.000 0.945 209 Q CB -0.603 27.921 28.738 -0.358 0.000 1.195 209 Q HN 0.115 nan 8.270 nan 0.000 0.415 210 L N 0.046 121.238 121.223 -0.051 0.000 2.362 210 L HA -0.094 4.245 4.340 -0.001 0.000 0.219 210 L C 1.234 178.131 176.870 0.045 0.000 1.134 210 L CA 1.511 56.438 54.840 0.145 0.000 0.807 210 L CB -0.157 42.001 42.059 0.165 0.000 0.927 210 L HN 0.315 nan 8.230 nan 0.000 0.447 211 N N -0.041 118.614 118.700 -0.075 0.000 2.250 211 N HA -0.134 4.605 4.740 -0.001 0.000 0.181 211 N C 1.263 176.716 175.510 -0.095 0.000 1.017 211 N CA 1.327 54.346 53.050 -0.052 0.000 0.866 211 N CB -0.166 38.290 38.487 -0.051 0.000 0.985 211 N HN 0.379 nan 8.380 nan 0.000 0.429 212 D N -0.231 120.007 120.400 -0.270 0.000 2.265 212 D HA -0.089 4.550 4.640 -0.001 0.000 0.208 212 D C 1.269 177.449 176.300 -0.201 0.000 0.977 212 D CA 0.807 54.614 54.000 -0.322 0.000 0.871 212 D CB -0.064 40.379 40.800 -0.595 0.000 0.925 212 D HN 0.220 nan 8.370 nan 0.000 0.485 213 F N -0.351 119.610 119.950 0.018 0.000 2.315 213 F HA 0.209 4.735 4.527 -0.002 0.000 0.284 213 F C 2.072 177.886 175.800 0.024 0.000 1.049 213 F CA -0.200 57.812 58.000 0.021 0.000 1.323 213 F CB -0.873 38.142 39.000 0.026 0.000 1.113 213 F HN -0.133 nan 8.300 nan 0.000 0.544 214 I N 0.501 121.212 120.570 0.235 0.000 2.335 214 I HA -0.259 3.910 4.170 -0.001 0.000 0.251 214 I C 2.455 178.625 176.117 0.089 0.000 1.129 214 I CA 1.433 62.815 61.300 0.137 0.000 1.402 214 I CB -0.940 37.125 38.000 0.108 0.000 1.069 214 I HN 0.101 nan 8.210 nan 0.000 0.424 215 A N 0.620 123.482 122.820 0.070 0.000 1.855 215 A HA 0.066 4.385 4.320 -0.001 0.000 0.213 215 A C 2.432 180.047 177.584 0.052 0.000 1.195 215 A CA 1.560 53.621 52.037 0.041 0.000 0.610 215 A CB -1.285 17.720 19.000 0.009 0.000 0.837 215 A HN 0.319 nan 8.150 nan 0.000 0.444 216 L N -1.005 120.261 121.223 0.072 0.000 2.633 216 L HA 0.445 4.784 4.340 -0.001 0.000 0.235 216 L C 2.467 179.396 176.870 0.098 0.000 1.163 216 L CA 2.009 56.901 54.840 0.087 0.000 0.859 216 L CB -2.118 40.015 42.059 0.124 0.000 0.973 216 L HN 0.658 nan 8.230 nan 0.000 0.451 217 A N -2.343 120.539 122.820 0.103 0.000 2.081 217 A HA 0.380 4.699 4.320 -0.001 0.000 0.214 217 A C 1.884 179.500 177.584 0.053 0.000 1.158 217 A CA 2.565 54.650 52.037 0.080 0.000 0.724 217 A CB -0.213 18.841 19.000 0.089 0.000 0.826 217 A HN 2.014 nan 8.150 nan 0.000 0.463 218 Q N -1.940 117.889 119.800 0.048 0.000 1.881 218 Q HA 0.032 4.371 4.340 -0.001 0.000 0.372 218 Q C 1.486 177.504 176.000 0.031 0.000 0.737 218 Q CA 2.333 58.156 55.803 0.034 0.000 0.914 218 Q CB -2.020 26.734 28.738 0.027 0.000 2.970 218 Q HN 2.438 nan 8.270 nan 0.000 0.753 225 S N -0.377 115.317 115.700 -0.010 0.000 2.356 225 S HA -0.121 4.348 4.470 -0.001 0.000 0.223 225 S C 0.936 175.584 174.600 0.080 0.000 1.032 225 S CA 1.549 59.745 58.200 -0.005 0.000 1.005 225 S CB -0.429 62.766 63.200 -0.008 0.000 0.867 225 S HN 0.820 nan 8.310 nan 0.000 0.449 226 H N 0.768 119.911 119.070 0.123 0.000 2.439 226 H HA 0.699 5.254 4.556 -0.001 0.000 0.239 226 H C -2.315 173.114 175.328 0.168 0.000 1.432 226 H CA -1.981 54.171 56.048 0.173 0.000 1.373 226 H CB 0.171 30.149 29.762 0.359 0.000 1.463 226 H HN 0.336 nan 8.280 nan 0.000 0.530 227 P HA -0.198 nan 4.420 nan 0.000 0.218 227 P C 1.801 179.150 177.300 0.081 0.000 1.149 227 P CA 1.521 64.699 63.100 0.130 0.000 0.817 227 P CB 0.413 32.189 31.700 0.126 0.000 0.785 228 E N -0.984 119.219 120.200 0.004 0.000 2.153 228 E HA -0.246 4.104 4.350 -0.001 0.000 0.194 228 E C 1.589 178.130 176.600 -0.099 0.000 0.988 228 E CA 1.286 57.656 56.400 -0.051 0.000 0.811 228 E CB -1.398 28.215 29.700 -0.145 0.000 0.746 228 E HN 0.434 nan 8.360 nan 0.000 0.466 229 H N 1.179 120.250 119.070 0.001 0.000 2.421 229 H HA 0.085 4.641 4.556 -0.001 0.000 0.298 229 H C 1.077 176.344 175.328 -0.102 0.000 1.087 229 H CA 0.513 56.530 56.048 -0.051 0.000 1.330 229 H CB -0.126 29.631 29.762 -0.008 0.000 1.388 229 H HN 0.117 nan 8.280 nan 0.000 0.526 230 L N 2.275 123.545 121.223 0.077 0.000 2.485 230 L HA -0.022 4.317 4.340 -0.001 0.000 0.275 230 L C 1.373 178.221 176.870 -0.036 0.000 1.207 230 L CA 0.044 54.916 54.840 0.053 0.000 0.855 230 L CB 0.496 42.621 42.059 0.109 0.000 1.114 230 L HN 0.221 nan 8.230 nan 0.000 0.485 231 T N 0.591 115.134 114.554 -0.018 0.000 2.813 231 T HA 0.134 4.483 4.350 -0.001 0.000 0.297 231 T C 1.231 176.049 174.700 0.197 0.000 1.036 231 T CA -0.352 61.761 62.100 0.023 0.000 1.044 231 T CB 0.898 69.785 68.868 0.031 0.000 0.993 231 T HN 0.585 nan 8.240 nan 0.000 0.535 232 R N 0.903 121.589 120.500 0.311 0.000 2.081 232 R HA 0.037 4.376 4.340 -0.001 0.000 0.235 232 R C 3.085 179.453 176.300 0.112 0.000 1.131 232 R CA 2.023 58.237 56.100 0.190 0.000 0.960 232 R CB -1.150 29.221 30.300 0.119 0.000 0.856 232 R HN 0.923 nan 8.270 nan 0.000 0.436 233 E N 1.012 121.269 120.200 0.095 0.000 2.051 233 E HA -0.272 4.077 4.350 -0.001 0.000 0.192 233 E C 1.892 178.534 176.600 0.069 0.000 0.991 233 E CA 1.565 58.005 56.400 0.068 0.000 0.799 233 E CB -0.582 29.150 29.700 0.054 0.000 0.748 233 E HN 0.438 nan 8.360 nan 0.000 0.449 234 Q N -0.166 119.679 119.800 0.075 0.000 2.084 234 Q HA -0.160 4.179 4.340 -0.001 0.000 0.202 234 Q C 2.408 178.463 176.000 0.091 0.000 0.978 234 Q CA 2.140 57.989 55.803 0.075 0.000 0.844 234 Q CB -0.081 28.700 28.738 0.070 0.000 0.898 234 Q HN 0.726 nan 8.270 nan 0.000 0.426 235 Q N -1.946 117.919 119.800 0.108 0.000 2.046 235 Q HA -0.215 4.124 4.340 -0.001 0.000 0.200 235 Q C 2.301 178.357 176.000 0.093 0.000 0.975 235 Q CA 1.761 57.632 55.803 0.113 0.000 0.836 235 Q CB -0.429 28.388 28.738 0.132 0.000 0.896 235 Q HN 0.714 nan 8.270 nan 0.000 0.428 236 Y N -0.572 119.777 120.300 0.083 0.000 2.207 236 Y HA -0.307 4.242 4.550 -0.001 0.000 0.287 236 Y C 2.298 178.236 175.900 0.063 0.000 1.156 236 Y CA 2.255 60.396 58.100 0.068 0.000 1.182 236 Y CB -2.079 36.416 38.460 0.059 0.000 0.979 236 Y HN 0.692 nan 8.280 nan 0.000 0.521 237 H N -1.008 118.101 119.070 0.064 0.000 2.489 237 H HA 0.298 4.853 4.556 -0.001 0.000 0.293 237 H C 1.888 177.253 175.328 0.061 0.000 1.066 237 H CA 1.550 57.633 56.048 0.057 0.000 1.305 237 H CB -0.972 28.823 29.762 0.055 0.000 1.386 237 H HN 1.260 nan 8.280 nan 0.000 0.551 238 L N 0.099 121.366 121.223 0.073 0.000 2.821 238 L HA 0.763 5.103 4.340 -0.001 0.000 0.239 238 L C 0.922 177.830 176.870 0.064 0.000 1.391 238 L CA 0.694 55.580 54.840 0.076 0.000 1.231 238 L CB -1.894 40.224 42.059 0.098 0.000 1.598 238 L HN 1.613 nan 8.230 nan 0.000 0.428 249 F N 1.527 121.492 119.950 0.025 0.000 2.467 249 F HA 0.774 5.301 4.527 -0.001 0.000 0.336 249 F C 0.575 176.393 175.800 0.030 0.000 1.123 249 F CA -0.896 57.121 58.000 0.029 0.000 0.964 249 F CB 1.070 40.095 39.000 0.041 0.000 1.136 249 F HN 0.207 nan 8.300 nan 0.000 0.447 250 R N 2.981 123.496 120.500 0.026 0.000 2.643 250 R HA 0.502 4.841 4.340 -0.001 0.000 0.270 250 R C -1.081 175.251 176.300 0.054 0.000 1.061 250 R CA -0.082 56.033 56.100 0.025 0.000 1.107 250 R CB 0.663 30.975 30.300 0.020 0.000 0.999 250 R HN 0.871 nan 8.270 nan 0.000 0.460 251 L N 4.582 125.841 121.223 0.061 0.000 2.313 251 L HA 0.502 4.842 4.340 -0.001 0.000 0.283 251 L C 0.030 177.057 176.870 0.261 0.000 1.013 251 L CA -0.486 54.447 54.840 0.156 0.000 0.816 251 L CB 1.610 43.776 42.059 0.177 0.000 1.236 251 L HN 0.621 nan 8.230 nan 0.000 0.419 252 I N 2.142 122.876 120.570 0.274 0.000 2.378 252 I HA 0.779 4.948 4.170 -0.001 0.000 0.291 252 I C 0.523 176.788 176.117 0.247 0.000 0.992 252 I CA -0.501 60.973 61.300 0.290 0.000 1.154 252 I CB 1.465 39.534 38.000 0.114 0.000 1.315 252 I HN 0.664 nan 8.210 nan 0.000 0.448 253 G N 5.644 114.555 108.800 0.186 0.000 2.335 253 G HA2 0.624 4.583 3.960 -0.001 0.000 0.316 253 G HA3 0.624 4.583 3.960 -0.001 0.000 0.316 253 G C -0.725 173.558 174.900 -1.027 0.000 1.129 253 G CA -0.193 44.714 45.100 -0.323 0.000 0.899 253 G HN 0.608 nan 8.290 nan 0.000 0.448 254 I N 2.023 122.039 120.570 -0.923 0.000 2.362 254 I HA 0.651 4.820 4.170 -0.001 0.000 0.289 254 I C 0.595 176.183 176.117 -0.881 0.000 0.994 254 I CA -1.314 59.453 61.300 -0.888 0.000 1.158 254 I CB 1.019 38.790 38.000 -0.382 0.000 1.315 254 I HN 0.549 nan 8.210 nan 0.000 0.451 255 G N 3.823 112.118 108.800 -0.842 0.000 2.659 255 G HA2 0.477 4.437 3.960 -0.001 0.000 0.296 255 G HA3 0.477 4.437 3.960 -0.001 0.000 0.296 255 G C -0.242 174.697 174.900 0.065 0.000 1.369 255 G CA -0.482 44.559 45.100 -0.098 0.000 0.937 255 G HN 0.498 nan 8.290 nan 0.000 0.485 256 D N -0.288 120.178 120.400 0.111 0.000 2.144 256 D HA 0.016 4.655 4.640 -0.001 0.000 0.199 256 D C 1.826 178.246 176.300 0.199 0.000 0.984 256 D CA 1.896 55.966 54.000 0.116 0.000 0.834 256 D CB 0.069 40.915 40.800 0.076 0.000 0.955 256 D HN 0.559 nan 8.370 nan 0.000 0.465 257 T N -1.981 112.681 114.554 0.180 0.000 2.949 257 T HA 0.514 4.863 4.350 -0.001 0.000 0.287 257 T C 0.272 174.921 174.700 -0.084 0.000 1.034 257 T CA -1.043 61.095 62.100 0.063 0.000 1.018 257 T CB 1.598 70.471 68.868 0.008 0.000 1.135 257 T HN 0.055 nan 8.240 nan 0.000 0.532 258 S N 0.692 116.010 115.700 -0.637 0.000 2.568 258 S HA 0.075 4.544 4.470 -0.001 0.000 0.282 258 S C 1.241 175.654 174.600 -0.311 0.000 1.338 258 S CA -0.720 57.003 58.200 -0.795 0.000 1.045 258 S CB 0.224 62.986 63.200 -0.730 0.000 0.873 258 S HN 0.812 nan 8.310 nan 0.000 0.516 259 L N 3.846 124.675 121.223 -0.657 0.000 2.046 259 L HA -0.043 4.297 4.340 -0.001 0.000 0.208 259 L C 2.461 179.076 176.870 -0.425 0.000 1.077 259 L CA 2.139 56.279 54.840 -1.167 0.000 0.747 259 L CB -0.855 39.942 42.059 -2.102 0.000 0.896 259 L HN 0.799 nan 8.230 nan 0.000 0.432 260 V N 0.053 119.881 119.914 -0.144 0.000 2.343 260 V HA -0.226 3.893 4.120 -0.001 0.000 0.247 260 V C 2.623 178.622 176.094 -0.157 0.000 1.051 260 V CA 2.502 64.815 62.300 0.022 0.000 1.036 260 V CB -0.861 31.030 31.823 0.114 0.000 0.654 260 V HN 0.638 nan 8.190 nan 0.000 0.451 261 E N 0.388 120.498 120.200 -0.151 0.000 2.077 261 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 261 E C 2.104 178.625 176.600 -0.131 0.000 0.989 261 E CA 1.780 58.101 56.400 -0.131 0.000 0.800 261 E CB -0.988 28.644 29.700 -0.113 0.000 0.746 261 E HN 0.789 nan 8.360 nan 0.000 0.452 262 L N 0.326 121.461 121.223 -0.145 0.000 2.046 262 L HA 0.158 4.497 4.340 -0.001 0.000 0.208 262 L C 2.762 179.540 176.870 -0.153 0.000 1.077 262 L CA 2.516 57.283 54.840 -0.122 0.000 0.747 262 L CB -0.662 41.339 42.059 -0.096 0.000 0.896 262 L HN 0.300 nan 8.230 nan 0.000 0.432 263 A N -0.170 122.527 122.820 -0.204 0.000 1.933 263 A HA -0.058 4.262 4.320 -0.001 0.000 0.218 263 A C 2.479 179.930 177.584 -0.222 0.000 1.175 263 A CA 1.757 53.673 52.037 -0.203 0.000 0.628 263 A CB -1.200 17.690 19.000 -0.182 0.000 0.814 263 A HN 0.631 nan 8.150 nan 0.000 0.444 264 A N 0.163 122.845 122.820 -0.230 0.000 1.902 264 A HA -0.064 4.256 4.320 -0.001 0.000 0.217 264 A C 2.263 179.762 177.584 -0.142 0.000 1.181 264 A CA 2.132 54.047 52.037 -0.203 0.000 0.623 264 A CB -0.742 18.150 19.000 -0.180 0.000 0.818 264 A HN 0.866 nan 8.150 nan 0.000 0.443 265 S N -0.993 114.638 115.700 -0.114 0.000 2.575 265 S HA 0.195 4.664 4.470 -0.001 0.000 0.215 265 S C 0.462 175.021 174.600 -0.068 0.000 0.966 265 S CA -0.454 57.697 58.200 -0.081 0.000 0.911 265 S CB -0.082 63.080 63.200 -0.064 0.000 0.780 265 S HN 0.456 nan 8.310 nan 0.000 0.514 266 N N 0.903 119.555 118.700 -0.080 0.000 2.509 266 N HA 0.262 5.001 4.740 -0.001 0.000 0.280 266 N C -1.320 174.173 175.510 -0.029 0.000 1.306 266 N CA -0.615 52.405 53.050 -0.050 0.000 0.782 266 N CB 1.191 39.642 38.487 -0.060 0.000 1.493 266 N HN 0.219 nan 8.380 nan 0.000 0.498 267 H N 0.136 119.155 119.070 -0.085 0.000 3.460 267 H HA 0.423 4.977 4.556 -0.002 0.000 0.238 267 H C -0.199 175.094 175.328 -0.060 0.000 1.752 267 H CA 0.168 56.178 56.048 -0.064 0.000 1.503 267 H CB -0.988 28.746 29.762 -0.045 0.000 1.830 267 H HN 0.337 nan 8.280 nan 0.000 0.614 268 I N 2.812 123.349 120.570 -0.054 0.000 2.411 268 I HA 0.593 4.763 4.170 -0.001 0.000 0.284 268 I C 0.680 176.745 176.117 -0.088 0.000 1.012 268 I CA -0.679 60.599 61.300 -0.035 0.000 1.119 268 I CB -0.178 37.784 38.000 -0.063 0.000 1.261 268 I HN 0.649 nan 8.210 nan 0.000 0.448 269 I N 3.797 124.336 120.570 -0.052 0.000 2.815 269 I HA 0.537 4.706 4.170 -0.001 0.000 0.291 269 I C 1.650 177.702 176.117 -0.108 0.000 1.209 269 I CA 0.645 61.895 61.300 -0.084 0.000 1.431 269 I CB -0.113 37.873 38.000 -0.023 0.000 1.351 269 I HN 1.721 nan 8.210 nan 0.000 0.585 270 A N 3.190 125.901 122.820 -0.182 0.000 1.902 270 A HA 0.089 4.409 4.320 -0.001 0.000 0.217 270 A C 2.328 179.557 177.584 -0.592 0.000 1.181 270 A CA 2.278 54.105 52.037 -0.350 0.000 0.623 270 A CB -1.023 17.808 19.000 -0.282 0.000 0.818 270 A HN 1.721 nan 8.150 nan 0.000 0.443 271 E N -0.757 119.347 120.200 -0.159 0.000 2.077 271 E HA 0.061 4.410 4.350 -0.001 0.000 0.193 271 E C 2.318 178.991 176.600 0.120 0.000 0.989 271 E CA 2.055 58.551 56.400 0.160 0.000 0.800 271 E CB -1.594 28.226 29.700 0.201 0.000 0.746 271 E HN 1.259 nan 8.360 nan 0.000 0.452 272 L N -0.624 120.624 121.223 0.042 0.000 2.131 272 L HA 0.072 4.412 4.340 -0.001 0.000 0.210 272 L C 2.708 179.617 176.870 0.065 0.000 1.092 272 L CA 2.403 57.287 54.840 0.073 0.000 0.759 272 L CB -1.585 40.520 42.059 0.077 0.000 0.903 272 L HN 0.702 nan 8.230 nan 0.000 0.435 273 Y N -1.052 119.142 120.300 -0.177 0.000 2.333 273 Y HA -0.245 4.305 4.550 0.000 0.000 0.290 273 Y C 2.421 178.259 175.900 -0.104 0.000 1.144 273 Y CA 1.715 59.692 58.100 -0.204 0.000 1.228 273 Y CB -0.290 37.953 38.460 -0.362 0.000 0.985 273 Y HN 0.478 nan 8.280 nan 0.000 0.542 274 Y N -0.665 119.589 120.300 -0.078 0.000 2.274 274 Y HA -0.217 4.333 4.550 -0.001 0.000 0.290 274 Y C 2.970 178.734 175.900 -0.226 0.000 1.145 274 Y CA 1.003 59.011 58.100 -0.153 0.000 1.203 274 Y CB -1.359 37.089 38.460 -0.020 0.000 0.984 274 Y HN 0.512 nan 8.280 nan 0.000 0.533 275 C N -0.994 118.259 119.300 -0.077 0.000 2.425 275 C HA -0.152 4.307 4.460 -0.001 0.000 0.277 275 C C 2.400 177.190 174.990 -0.335 0.000 1.280 275 C CA 1.050 59.919 59.018 -0.248 0.000 1.744 275 C CB -1.648 25.841 27.740 -0.419 0.000 1.989 275 C HN 0.378 nan 8.230 nan 0.000 0.491 276 F N 1.419 121.275 119.950 -0.155 0.000 2.765 276 F HA 0.450 4.976 4.527 -0.001 0.000 0.302 276 F C 1.777 177.480 175.800 -0.163 0.000 1.111 276 F CA 0.086 58.026 58.000 -0.100 0.000 1.359 276 F CB -0.567 38.383 39.000 -0.083 0.000 1.097 276 F HN 0.306 nan 8.300 nan 0.000 0.577 280 Q N 2.037 122.073 119.800 0.393 0.000 2.322 280 Q HA 0.791 5.130 4.340 -0.001 0.000 0.265 280 Q C -0.343 175.920 176.000 0.438 0.000 0.985 280 Q CA -1.260 54.873 55.803 0.550 0.000 0.849 280 Q CB 2.224 31.379 28.738 0.695 0.000 1.274 280 Q HN 0.532 nan 8.270 nan 0.000 0.449 281 I N -1.204 119.566 120.570 0.334 0.000 2.865 281 I HA 0.822 4.992 4.170 -0.001 0.000 0.302 281 I C -0.905 175.113 176.117 -0.164 0.000 1.140 281 I CA -1.235 60.161 61.300 0.160 0.000 1.021 281 I CB 1.354 39.446 38.000 0.153 0.000 1.233 281 I HN 0.783 nan 8.210 nan 0.000 0.427 282 A N 3.678 126.297 122.820 -0.334 0.000 2.407 282 A HA 0.543 4.862 4.320 -0.001 0.000 0.248 282 A C -0.193 177.191 177.584 -0.334 0.000 1.082 282 A CA -0.105 51.591 52.037 -0.567 0.000 0.785 282 A CB -0.047 18.703 19.000 -0.416 0.000 1.020 282 A HN 0.843 nan 8.150 nan 0.000 0.489 283 C N 2.154 121.231 119.300 -0.372 0.000 2.417 283 C HA 0.685 5.144 4.460 -0.001 0.000 0.324 283 C C -0.131 174.592 174.990 -0.445 0.000 1.240 283 C CA -0.603 58.195 59.018 -0.368 0.000 1.632 283 C CB 0.260 27.955 27.740 -0.075 0.000 2.241 283 C HN 0.745 nan 8.230 nan 0.000 0.499 284 L N 3.276 124.105 121.223 -0.657 0.000 2.362 284 L HA 0.478 4.818 4.340 -0.001 0.000 0.271 284 L C -2.027 174.717 176.870 -0.209 0.000 1.002 284 L CA -1.318 53.290 54.840 -0.386 0.000 0.818 284 L CB 2.016 43.829 42.059 -0.410 0.000 1.298 284 L HN 0.413 nan 8.230 nan 0.000 0.420 285 P HA 0.000 nan 4.420 nan 0.000 0.216 285 P CA 0.000 63.068 63.100 -0.053 0.000 0.800 285 P CB 0.000 31.671 31.700 -0.048 0.000 0.726