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 1bhf_1_A DATA FIRST_RESID 122 DATA SEQUENCE LEPEPWFFKN LSRKDAERQL LAPGNTHGSF LIRESESTAG SFSLSVRDFD DATA SEQUENCE QNQGEVVKHY KIRNLDNGGF YISPRITFPG LHELVRHYTN ASDGLCTRLS DATA SEQUENCE RPCQT 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 122 L HA 0.000 nan 4.340 nan 0.000 0.249 122 L C 0.000 176.845 176.870 -0.042 0.000 1.165 122 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 122 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 123 E N 3.999 124.163 120.200 -0.060 0.000 0.985 123 E HA -0.188 4.164 4.350 0.002 0.000 0.215 123 E C -1.856 174.677 176.600 -0.113 0.000 0.760 123 E CA 0.054 56.403 56.400 -0.086 0.000 0.626 123 E CB -0.323 29.328 29.700 -0.083 0.000 0.985 123 E HN 0.434 nan 8.360 nan 0.000 0.259 124 P HA 0.127 nan 4.420 nan 0.000 0.276 124 P C -0.483 176.656 177.300 -0.268 0.000 1.261 124 P CA -0.458 62.562 63.100 -0.132 0.000 0.800 124 P CB 0.678 32.363 31.700 -0.025 0.000 1.066 125 E N 1.441 121.373 120.200 -0.446 0.000 2.409 125 E HA 0.047 4.399 4.350 0.002 0.000 0.257 125 E C -1.350 174.884 176.600 -0.609 0.000 1.150 125 E CA -0.971 54.991 56.400 -0.731 0.000 0.942 125 E CB -0.455 28.258 29.700 -1.644 0.000 0.979 125 E HN 0.366 nan 8.360 nan 0.000 0.447 126 P HA -0.142 nan 4.420 nan 0.000 0.222 126 P C 0.373 177.612 177.300 -0.102 0.000 1.147 126 P CA 1.293 64.235 63.100 -0.263 0.000 0.790 126 P CB 0.084 31.710 31.700 -0.123 0.000 0.780 127 W N -2.567 118.777 121.300 0.073 0.000 3.278 127 W HA 0.334 4.997 4.660 0.004 0.000 0.308 127 W C -0.361 176.358 176.519 0.333 0.000 1.253 127 W CA -0.724 56.697 57.345 0.127 0.000 1.759 127 W CB -0.732 28.717 29.460 -0.017 0.000 1.093 127 W HN -0.229 nan 8.180 nan 0.000 0.648 128 F N 2.372 122.360 119.950 0.063 0.000 2.371 128 F HA 0.399 4.927 4.527 0.002 0.000 0.363 128 F C -1.128 174.640 175.800 -0.053 0.000 1.122 128 F CA -2.172 55.910 58.000 0.137 0.000 1.129 128 F CB 0.270 39.174 39.000 -0.159 0.000 1.173 128 F HN -0.279 nan 8.300 nan 0.000 0.489 129 F N 6.909 126.572 119.950 -0.479 0.000 2.334 129 F HA 0.316 4.845 4.527 0.003 0.000 0.343 129 F C 1.288 176.722 175.800 -0.610 0.000 1.136 129 F CA -0.752 56.997 58.000 -0.418 0.000 1.237 129 F CB 0.660 39.554 39.000 -0.176 0.000 1.525 129 F HN 0.531 nan 8.300 nan 0.000 0.528 130 K N 1.374 121.276 120.400 -0.830 0.000 2.030 130 K HA -0.271 4.050 4.320 0.002 0.000 0.222 130 K C 1.100 177.608 176.600 -0.153 0.000 1.056 130 K CA 2.132 58.082 56.287 -0.561 0.000 0.957 130 K CB 0.004 32.371 32.500 -0.221 0.000 0.727 130 K HN 0.448 nan 8.250 nan 0.000 0.452 131 N N 0.524 119.174 118.700 -0.082 0.000 2.235 131 N HA 0.012 4.753 4.740 0.002 0.000 0.209 131 N C -0.573 174.941 175.510 0.007 0.000 1.122 131 N CA -0.128 52.914 53.050 -0.014 0.000 0.845 131 N CB 0.354 38.838 38.487 -0.005 0.000 1.004 131 N HN 0.072 nan 8.380 nan 0.000 0.499 132 L N 2.103 123.341 121.223 0.024 0.000 2.410 132 L HA 0.069 4.410 4.340 0.002 0.000 0.273 132 L C 0.866 177.746 176.870 0.017 0.000 1.152 132 L CA -0.034 54.832 54.840 0.043 0.000 0.855 132 L CB 0.714 42.830 42.059 0.096 0.000 1.129 132 L HN 0.065 nan 8.230 nan 0.000 0.463 133 S N 4.811 120.512 115.700 0.002 0.000 2.624 133 S HA 0.259 4.731 4.470 0.002 0.000 0.263 133 S C 1.260 175.840 174.600 -0.033 0.000 1.287 133 S CA -0.244 57.947 58.200 -0.016 0.000 0.990 133 S CB 0.699 63.887 63.200 -0.019 0.000 0.950 133 S HN 0.753 nan 8.310 nan 0.000 0.561 134 R N 0.940 121.393 120.500 -0.079 0.000 2.083 134 R HA -0.120 4.221 4.340 0.002 0.000 0.237 134 R C 1.997 178.253 176.300 -0.074 0.000 1.137 134 R CA 1.744 57.745 56.100 -0.166 0.000 0.951 134 R CB -0.495 29.626 30.300 -0.298 0.000 0.851 134 R HN 0.768 nan 8.270 nan 0.000 0.434 135 K N 0.005 120.375 120.400 -0.050 0.000 2.057 135 K HA -0.129 4.192 4.320 0.002 0.000 0.207 135 K C 1.692 178.291 176.600 -0.001 0.000 1.049 135 K CA 1.864 58.144 56.287 -0.012 0.000 0.931 135 K CB -0.034 32.456 32.500 -0.017 0.000 0.714 135 K HN 0.232 nan 8.250 nan 0.000 0.440 136 D N 0.183 120.576 120.400 -0.011 0.000 2.234 136 D HA -0.048 4.593 4.640 0.002 0.000 0.205 136 D C 1.701 177.980 176.300 -0.036 0.000 0.962 136 D CA 0.864 54.853 54.000 -0.018 0.000 0.855 136 D CB -0.093 40.699 40.800 -0.013 0.000 0.951 136 D HN 0.189 nan 8.370 nan 0.000 0.500 137 A N 1.144 123.949 122.820 -0.025 0.000 1.902 137 A HA -0.224 4.098 4.320 0.002 0.000 0.217 137 A C 2.066 179.638 177.584 -0.020 0.000 1.181 137 A CA 1.455 53.464 52.037 -0.046 0.000 0.623 137 A CB -0.475 18.548 19.000 0.038 0.000 0.818 137 A HN 0.190 nan 8.150 nan 0.000 0.443 138 E N -0.882 119.351 120.200 0.054 0.000 2.031 138 E HA -0.195 4.156 4.350 0.002 0.000 0.193 138 E C 2.373 178.963 176.600 -0.018 0.000 0.994 138 E CA 1.072 57.491 56.400 0.032 0.000 0.800 138 E CB -0.209 29.541 29.700 0.083 0.000 0.752 138 E HN 0.540 nan 8.360 nan 0.000 0.447 139 R N 0.689 121.180 120.500 -0.016 0.000 2.083 139 R HA -0.193 4.149 4.340 0.002 0.000 0.237 139 R C 2.434 178.704 176.300 -0.049 0.000 1.137 139 R CA 1.550 57.633 56.100 -0.028 0.000 0.951 139 R CB 0.031 30.318 30.300 -0.021 0.000 0.851 139 R HN 0.204 nan 8.270 nan 0.000 0.434 140 Q N 0.253 120.010 119.800 -0.071 0.000 2.050 140 Q HA -0.155 4.187 4.340 0.002 0.000 0.202 140 Q C 2.324 178.254 176.000 -0.116 0.000 0.980 140 Q CA 1.309 57.051 55.803 -0.101 0.000 0.840 140 Q CB -0.165 28.476 28.738 -0.161 0.000 0.898 140 Q HN 0.409 nan 8.270 nan 0.000 0.424 141 L N 0.307 121.454 121.223 -0.127 0.000 2.131 141 L HA -0.144 4.197 4.340 0.002 0.000 0.210 141 L C 2.133 178.945 176.870 -0.097 0.000 1.092 141 L CA 0.680 55.449 54.840 -0.118 0.000 0.759 141 L CB -0.236 41.758 42.059 -0.107 0.000 0.903 141 L HN 0.150 nan 8.230 nan 0.000 0.435 142 L N -0.525 120.650 121.223 -0.080 0.000 2.599 142 L HA 0.151 4.492 4.340 0.002 0.000 0.230 142 L C 1.187 178.012 176.870 -0.075 0.000 1.141 142 L CA -0.572 54.223 54.840 -0.076 0.000 0.877 142 L CB -0.370 41.656 42.059 -0.055 0.000 1.009 142 L HN 0.120 nan 8.230 nan 0.000 0.447 143 A N 0.833 123.610 122.820 -0.072 0.000 2.304 143 A HA 0.482 4.803 4.320 0.002 0.000 0.271 143 A C -2.079 175.463 177.584 -0.070 0.000 1.091 143 A CA -1.243 50.757 52.037 -0.062 0.000 0.812 143 A CB -0.234 18.735 19.000 -0.053 0.000 1.056 143 A HN -0.076 nan 8.150 nan 0.000 0.489 144 P HA 0.191 nan 4.420 nan 0.000 0.269 144 P C 0.909 178.175 177.300 -0.058 0.000 1.217 144 P CA 1.386 64.449 63.100 -0.062 0.000 0.783 144 P CB 0.630 32.302 31.700 -0.046 0.000 0.898 145 G N 0.605 109.370 108.800 -0.058 0.000 2.299 145 G HA2 -0.198 3.763 3.960 0.002 0.000 0.237 145 G HA3 -0.198 3.763 3.960 0.002 0.000 0.237 145 G C 0.350 175.214 174.900 -0.059 0.000 1.027 145 G CA -0.164 44.907 45.100 -0.048 0.000 0.619 145 G HN 0.632 nan 8.290 nan 0.000 0.513 146 N N 0.407 119.058 118.700 -0.081 0.000 2.489 146 N HA 0.698 5.440 4.740 0.002 0.000 0.284 146 N C 0.138 175.561 175.510 -0.144 0.000 1.158 146 N CA 0.688 53.680 53.050 -0.095 0.000 0.965 146 N CB 1.810 40.237 38.487 -0.100 0.000 1.195 146 N HN 0.430 nan 8.380 nan 0.000 0.506 147 T N -1.313 113.148 114.554 -0.155 0.000 2.572 147 T HA 0.232 4.584 4.350 0.002 0.000 0.274 147 T C -1.103 173.426 174.700 -0.285 0.000 0.949 147 T CA -0.547 61.371 62.100 -0.302 0.000 1.126 147 T CB 0.013 68.753 68.868 -0.214 0.000 1.478 147 T HN 0.419 nan 8.240 nan 0.000 0.492 148 H N 0.251 119.293 119.070 -0.046 0.000 2.764 148 H HA 0.371 4.928 4.556 0.002 0.000 0.341 148 H C 1.413 176.767 175.328 0.043 0.000 1.072 148 H CA 0.819 56.866 56.048 -0.001 0.000 1.444 148 H CB 0.372 30.149 29.762 0.024 0.000 1.458 148 H HN 1.108 nan 8.280 nan 0.000 0.572 149 G N 2.860 111.758 108.800 0.163 0.000 2.179 149 G HA2 -0.312 3.650 3.960 0.002 0.000 0.260 149 G HA3 -0.312 3.650 3.960 0.002 0.000 0.260 149 G C 0.300 175.342 174.900 0.237 0.000 0.977 149 G CA 0.216 45.414 45.100 0.162 0.000 0.641 149 G HN 0.596 nan 8.290 nan 0.000 0.533 150 S N 0.462 116.253 115.700 0.151 0.000 2.549 150 S HA 0.669 5.140 4.470 0.002 0.000 0.279 150 S C -0.041 174.664 174.600 0.176 0.000 1.321 150 S CA 0.575 58.841 58.200 0.111 0.000 1.054 150 S CB 0.390 63.580 63.200 -0.018 0.000 0.899 150 S HN 1.248 nan 8.310 nan 0.000 0.497 151 F N 1.403 121.348 119.950 -0.008 0.000 2.923 151 F HA 0.879 5.408 4.527 0.003 0.000 0.323 151 F C -1.546 174.267 175.800 0.021 0.000 1.189 151 F CA -1.601 56.389 58.000 -0.016 0.000 0.930 151 F CB 0.781 39.764 39.000 -0.028 0.000 1.414 151 F HN 0.450 nan 8.300 nan 0.000 0.496 152 L N -0.420 120.871 121.223 0.114 0.000 2.869 152 L HA 0.740 5.081 4.340 0.002 0.000 0.265 152 L C -2.025 175.045 176.870 0.333 0.000 1.011 152 L CA -0.966 53.954 54.840 0.133 0.000 0.913 152 L CB 1.882 43.837 42.059 -0.174 0.000 1.490 152 L HN 0.773 nan 8.230 nan 0.000 0.410 153 I N 1.134 121.987 120.570 0.471 0.000 2.509 153 I HA 0.742 4.914 4.170 0.002 0.000 0.293 153 I C -0.469 175.895 176.117 0.412 0.000 1.020 153 I CA -0.623 60.937 61.300 0.433 0.000 1.088 153 I CB 2.002 40.258 38.000 0.426 0.000 1.267 153 I HN 0.886 nan 8.210 nan 0.000 0.430 154 R N 3.355 124.054 120.500 0.330 0.000 2.831 154 R HA 0.571 4.912 4.340 0.002 0.000 0.266 154 R C -1.105 175.422 176.300 0.377 0.000 1.051 154 R CA -1.052 55.168 56.100 0.199 0.000 0.943 154 R CB 1.272 31.641 30.300 0.116 0.000 1.228 154 R HN 0.373 nan 8.270 nan 0.000 0.467 155 E N 1.049 121.428 120.200 0.299 0.000 2.392 155 E HA 0.025 4.376 4.350 0.002 0.000 0.264 155 E C -0.440 176.237 176.600 0.128 0.000 1.024 155 E CA 0.006 56.573 56.400 0.277 0.000 0.903 155 E CB 1.095 30.897 29.700 0.170 0.000 0.963 155 E HN 0.413 nan 8.360 nan 0.000 0.432 156 S N 1.924 117.651 115.700 0.046 0.000 2.564 156 S HA -0.015 4.456 4.470 0.002 0.000 0.278 156 S C 0.904 175.499 174.600 -0.009 0.000 1.333 156 S CA -0.336 57.875 58.200 0.018 0.000 1.048 156 S CB 0.642 63.835 63.200 -0.011 0.000 0.900 156 S HN 0.460 nan 8.310 nan 0.000 0.505 157 E N 2.686 122.874 120.200 -0.020 0.000 2.285 157 E HA -0.047 4.304 4.350 0.002 0.000 0.194 157 E C 1.754 178.337 176.600 -0.028 0.000 0.997 157 E CA 0.743 57.125 56.400 -0.030 0.000 0.845 157 E CB 0.013 29.683 29.700 -0.051 0.000 0.782 157 E HN 0.614 nan 8.360 nan 0.000 0.491 158 S N 0.381 116.065 115.700 -0.027 0.000 2.325 158 S HA -0.011 4.460 4.470 0.002 0.000 0.214 158 S C 1.139 175.725 174.600 -0.023 0.000 1.031 158 S CA 0.853 59.040 58.200 -0.022 0.000 0.972 158 S CB 0.144 63.335 63.200 -0.015 0.000 0.908 158 S HN 0.169 nan 8.310 nan 0.000 0.453 159 T N 1.457 115.992 114.554 -0.032 0.000 2.950 159 T HA 0.684 5.035 4.350 0.002 0.000 0.288 159 T C -0.379 174.286 174.700 -0.059 0.000 1.035 159 T CA -0.703 61.375 62.100 -0.037 0.000 1.028 159 T CB 1.550 70.401 68.868 -0.028 0.000 1.109 159 T HN 0.313 nan 8.240 nan 0.000 0.514 160 A N 0.684 123.475 122.820 -0.047 0.000 2.515 160 A HA 0.488 4.809 4.320 0.002 0.000 0.263 160 A C 1.559 179.090 177.584 -0.087 0.000 1.096 160 A CA 0.318 52.323 52.037 -0.052 0.000 0.769 160 A CB -1.415 17.568 19.000 -0.028 0.000 1.040 160 A HN 1.789 nan 8.150 nan 0.000 0.505 161 G N 2.467 111.189 108.800 -0.129 0.000 2.187 161 G HA2 -0.213 3.748 3.960 0.002 0.000 0.261 161 G HA3 -0.213 3.748 3.960 0.002 0.000 0.261 161 G C 0.463 175.100 174.900 -0.438 0.000 1.000 161 G CA 0.822 45.794 45.100 -0.212 0.000 0.718 161 G HN 1.913 nan 8.290 nan 0.000 0.519 162 S N -0.943 114.510 115.700 -0.412 0.000 2.722 162 S HA 0.897 5.368 4.470 0.002 0.000 0.292 162 S C -0.401 173.807 174.600 -0.653 0.000 1.135 162 S CA -0.888 57.066 58.200 -0.411 0.000 1.003 162 S CB 1.944 65.068 63.200 -0.127 0.000 1.067 162 S HN 0.452 nan 8.310 nan 0.000 0.546 163 F N -0.354 119.676 119.950 0.132 0.000 2.593 163 F HA 0.696 5.224 4.527 0.002 0.000 0.320 163 F C 0.324 176.185 175.800 0.101 0.000 1.060 163 F CA -0.786 57.295 58.000 0.135 0.000 0.940 163 F CB 2.204 41.289 39.000 0.141 0.000 1.268 163 F HN 0.550 nan 8.300 nan 0.000 0.475 164 S N 1.474 117.354 115.700 0.299 0.000 2.536 164 S HA 0.677 5.148 4.470 0.002 0.000 0.298 164 S C -1.554 173.182 174.600 0.227 0.000 1.083 164 S CA -0.577 57.750 58.200 0.211 0.000 0.995 164 S CB 2.072 65.362 63.200 0.150 0.000 1.058 164 S HN 0.525 nan 8.310 nan 0.000 0.488 165 L N 2.446 123.792 121.223 0.206 0.000 2.295 165 L HA 0.674 5.015 4.340 0.002 0.000 0.285 165 L C -0.625 176.392 176.870 0.244 0.000 1.035 165 L CA 0.289 55.239 54.840 0.184 0.000 0.806 165 L CB 1.357 43.453 42.059 0.062 0.000 1.214 165 L HN 0.566 nan 8.230 nan 0.000 0.426 166 S N 4.148 119.980 115.700 0.220 0.000 2.478 166 S HA 0.727 5.199 4.470 0.002 0.000 0.312 166 S C -1.116 173.548 174.600 0.107 0.000 1.094 166 S CA -0.544 57.746 58.200 0.150 0.000 1.081 166 S CB 1.658 64.975 63.200 0.195 0.000 1.007 166 S HN 0.614 nan 8.310 nan 0.000 0.475 167 V N 4.476 124.411 119.914 0.035 0.000 2.686 167 V HA 0.590 4.711 4.120 0.002 0.000 0.306 167 V C -0.566 175.534 176.094 0.010 0.000 1.065 167 V CA -1.052 61.297 62.300 0.081 0.000 0.894 167 V CB 1.810 33.701 31.823 0.113 0.000 1.004 167 V HN 0.887 nan 8.190 nan 0.000 0.424 168 R N 3.958 124.474 120.500 0.027 0.000 2.340 168 R HA 0.489 4.830 4.340 0.002 0.000 0.300 168 R C -1.077 175.256 176.300 0.056 0.000 1.069 168 R CA -0.130 55.972 56.100 0.003 0.000 0.984 168 R CB 0.851 31.133 30.300 -0.030 0.000 1.003 168 R HN 0.882 nan 8.270 nan 0.000 0.459 169 D N 2.907 123.349 120.400 0.071 0.000 2.671 169 D HA 0.229 4.871 4.640 0.002 0.000 0.232 169 D C -1.776 174.667 176.300 0.238 0.000 1.114 169 D CA -0.516 53.569 54.000 0.142 0.000 0.858 169 D CB 1.011 41.873 40.800 0.103 0.000 1.544 169 D HN 0.263 nan 8.370 nan 0.000 0.471 170 F N 3.383 123.396 119.950 0.105 0.000 2.411 170 F HA 0.386 4.916 4.527 0.004 0.000 0.352 170 F C -0.562 175.271 175.800 0.055 0.000 1.123 170 F CA -0.986 57.081 58.000 0.112 0.000 1.044 170 F CB 0.547 39.675 39.000 0.213 0.000 1.135 170 F HN 0.269 nan 8.300 nan 0.000 0.461 171 D N 3.983 124.433 120.400 0.083 0.000 2.553 171 D HA 0.142 4.783 4.640 0.002 0.000 0.249 171 D C 0.414 176.551 176.300 -0.271 0.000 1.062 171 D CA -0.472 53.460 54.000 -0.114 0.000 1.085 171 D CB 1.113 41.903 40.800 -0.016 0.000 1.350 171 D HN 0.305 nan 8.370 nan 0.000 0.575 172 Q N -0.086 119.597 119.800 -0.196 0.000 2.008 172 Q HA -0.063 4.278 4.340 0.002 0.000 0.196 172 Q C 1.281 177.229 176.000 -0.086 0.000 0.973 172 Q CA 1.539 57.236 55.803 -0.177 0.000 0.826 172 Q CB -0.112 28.550 28.738 -0.126 0.000 0.894 172 Q HN 0.363 nan 8.270 nan 0.000 0.439 173 N N 0.421 119.093 118.700 -0.046 0.000 2.173 173 N HA -0.088 4.654 4.740 0.002 0.000 0.184 173 N C 1.707 177.224 175.510 0.012 0.000 1.025 173 N CA 1.120 54.161 53.050 -0.014 0.000 0.852 173 N CB -0.218 38.262 38.487 -0.011 0.000 0.998 173 N HN 0.278 nan 8.380 nan 0.000 0.427 174 Q N -0.142 119.672 119.800 0.023 0.000 2.389 174 Q HA 0.167 4.508 4.340 0.002 0.000 0.204 174 Q C 1.051 177.109 176.000 0.096 0.000 0.944 174 Q CA 0.502 56.333 55.803 0.047 0.000 0.908 174 Q CB 0.223 28.985 28.738 0.040 0.000 1.002 174 Q HN 0.392 nan 8.270 nan 0.000 0.493 175 G N 2.588 111.474 108.800 0.144 0.000 2.543 175 G HA2 -0.375 3.586 3.960 0.002 0.000 0.286 175 G HA3 -0.375 3.586 3.960 0.002 0.000 0.286 175 G C -0.228 174.907 174.900 0.391 0.000 1.153 175 G CA 0.252 45.555 45.100 0.339 0.000 0.968 175 G HN 0.511 nan 8.290 nan 0.000 0.544 176 E N -0.103 120.220 120.200 0.205 0.000 2.289 176 E HA 0.635 4.987 4.350 0.002 0.000 0.278 176 E C -0.321 176.315 176.600 0.060 0.000 1.032 176 E CA -0.527 55.926 56.400 0.088 0.000 0.854 176 E CB 2.106 31.775 29.700 -0.052 0.000 1.046 176 E HN 1.122 nan 8.360 nan 0.000 0.409 177 V N 3.323 123.267 119.914 0.050 0.000 3.188 177 V HA 0.412 4.534 4.120 0.002 0.000 0.305 177 V C -1.398 174.677 176.094 -0.031 0.000 1.232 177 V CA -0.833 61.473 62.300 0.010 0.000 1.043 177 V CB 2.574 34.409 31.823 0.020 0.000 1.068 177 V HN 0.658 nan 8.190 nan 0.000 0.439 178 V N 4.069 123.933 119.914 -0.084 0.000 2.417 178 V HA 0.608 4.730 4.120 0.002 0.000 0.291 178 V C -0.445 175.464 176.094 -0.309 0.000 1.024 178 V CA -0.753 61.436 62.300 -0.184 0.000 0.861 178 V CB 1.772 33.468 31.823 -0.211 0.000 0.985 178 V HN 0.843 nan 8.190 nan 0.000 0.436 179 K N 3.555 123.777 120.400 -0.298 0.000 2.182 179 K HA 0.566 4.887 4.320 0.002 0.000 0.262 179 K C -0.674 175.663 176.600 -0.439 0.000 0.957 179 K CA -0.472 55.616 56.287 -0.331 0.000 0.842 179 K CB 0.768 33.152 32.500 -0.193 0.000 1.099 179 K HN 0.676 nan 8.250 nan 0.000 0.438 180 H N 2.840 121.801 119.070 -0.181 0.000 2.481 180 H HA 0.291 4.848 4.556 0.002 0.000 0.333 180 H C -0.828 174.359 175.328 -0.234 0.000 1.066 180 H CA -0.434 55.551 56.048 -0.105 0.000 1.209 180 H CB 0.933 30.661 29.762 -0.057 0.000 1.445 180 H HN 0.487 nan 8.280 nan 0.000 0.488 181 Y N 1.090 121.443 120.300 0.088 0.000 2.393 181 Y HA 0.249 4.800 4.550 0.001 0.000 0.341 181 Y C 0.491 176.415 175.900 0.041 0.000 0.988 181 Y CA -0.892 57.227 58.100 0.031 0.000 1.078 181 Y CB 1.767 40.202 38.460 -0.042 0.000 1.203 181 Y HN 0.324 nan 8.280 nan 0.000 0.453 182 K N 3.787 124.296 120.400 0.181 0.000 2.249 182 K HA 0.455 4.777 4.320 0.002 0.000 0.280 182 K C -0.911 175.746 176.600 0.096 0.000 1.033 182 K CA -0.175 56.180 56.287 0.113 0.000 0.946 182 K CB 0.895 33.434 32.500 0.066 0.000 1.005 182 K HN 0.542 nan 8.250 nan 0.000 0.469 183 I N 3.640 124.267 120.570 0.095 0.000 2.328 183 I HA 0.235 4.406 4.170 0.002 0.000 0.287 183 I C 0.249 176.393 176.117 0.046 0.000 1.012 183 I CA -0.755 60.593 61.300 0.079 0.000 1.195 183 I CB 1.162 39.247 38.000 0.142 0.000 1.350 183 I HN 0.396 nan 8.210 nan 0.000 0.464 184 R N 4.133 124.521 120.500 -0.186 0.000 2.615 184 R HA 0.294 4.635 4.340 0.002 0.000 0.270 184 R C -0.348 175.857 176.300 -0.157 0.000 1.081 184 R CA -0.251 55.670 56.100 -0.298 0.000 1.154 184 R CB 0.541 30.430 30.300 -0.685 0.000 1.063 184 R HN 0.474 nan 8.270 nan 0.000 0.519 185 N N 1.568 120.233 118.700 -0.058 0.000 2.430 185 N HA 0.263 5.004 4.740 0.002 0.000 0.292 185 N C -0.854 174.657 175.510 0.003 0.000 1.051 185 N CA -0.379 52.649 53.050 -0.036 0.000 0.917 185 N CB 1.158 39.642 38.487 -0.005 0.000 1.164 185 N HN 0.325 nan 8.380 nan 0.000 0.484 186 L N 1.247 122.454 121.223 -0.027 0.000 2.326 186 L HA 0.191 4.533 4.340 0.002 0.000 0.278 186 L C 0.257 177.121 176.870 -0.011 0.000 1.092 186 L CA -0.752 54.127 54.840 0.066 0.000 0.810 186 L CB 0.649 42.730 42.059 0.037 0.000 1.153 186 L HN 0.281 nan 8.230 nan 0.000 0.439 187 D N 2.685 123.095 120.400 0.018 0.000 2.531 187 D HA -0.056 4.585 4.640 0.002 0.000 0.239 187 D C 0.541 176.830 176.300 -0.018 0.000 1.144 187 D CA 0.917 54.917 54.000 0.000 0.000 0.869 187 D CB 0.131 40.937 40.800 0.009 0.000 1.160 187 D HN 0.549 nan 8.370 nan 0.000 0.484 188 N N 0.842 119.529 118.700 -0.022 0.000 2.741 188 N HA -0.161 4.580 4.740 0.002 0.000 0.250 188 N C 0.086 175.570 175.510 -0.043 0.000 1.115 188 N CA 0.853 53.889 53.050 -0.023 0.000 0.724 188 N CB -0.968 37.511 38.487 -0.013 0.000 1.090 188 N HN 0.765 nan 8.380 nan 0.000 0.558 189 G N -1.613 107.134 108.800 -0.088 0.000 3.363 189 G HA2 0.536 4.497 3.960 0.002 0.000 0.685 189 G HA3 0.536 4.497 3.960 0.002 0.000 0.685 189 G C -0.050 174.726 174.900 -0.207 0.000 1.199 189 G CA -0.248 44.764 45.100 -0.148 0.000 0.946 189 G HN 1.189 nan 8.290 nan 0.000 0.558 190 G N -0.184 108.331 108.800 -0.474 0.000 2.326 190 G HA2 0.627 4.588 3.960 0.002 0.000 0.413 190 G HA3 0.627 4.588 3.960 0.002 0.000 0.413 190 G C -1.115 173.377 174.900 -0.679 0.000 1.444 190 G CA -0.235 44.631 45.100 -0.390 0.000 1.002 190 G HN 1.593 nan 8.290 nan 0.000 0.649 191 F N 0.095 120.187 119.950 0.236 0.000 2.601 191 F HA 0.840 5.367 4.527 0.002 0.000 0.309 191 F C -0.098 175.911 175.800 0.348 0.000 1.089 191 F CA -0.808 57.320 58.000 0.212 0.000 0.940 191 F CB 2.434 41.552 39.000 0.196 0.000 1.273 191 F HN 0.895 nan 8.300 nan 0.000 0.450 192 Y N -0.265 120.278 120.300 0.405 0.000 2.592 192 Y HA 0.690 5.241 4.550 0.002 0.000 0.334 192 Y C -1.034 175.016 175.900 0.249 0.000 1.136 192 Y CA -1.342 56.956 58.100 0.330 0.000 1.042 192 Y CB 0.805 39.353 38.460 0.147 0.000 1.325 192 Y HN 0.483 nan 8.280 nan 0.000 0.457 193 I N 0.990 121.751 120.570 0.320 0.000 3.172 193 I HA 0.135 4.306 4.170 0.002 0.000 0.278 193 I C 0.544 176.844 176.117 0.304 0.000 1.174 193 I CA 0.558 61.953 61.300 0.158 0.000 1.445 193 I CB 0.705 38.674 38.000 -0.050 0.000 1.175 193 I HN 0.597 nan 8.210 nan 0.000 0.447 194 S N 0.087 116.031 115.700 0.406 0.000 2.532 194 S HA 0.380 4.852 4.470 0.002 0.000 0.299 194 S C -2.083 172.654 174.600 0.229 0.000 1.105 194 S CA -1.476 56.911 58.200 0.311 0.000 1.018 194 S CB 1.562 64.882 63.200 0.200 0.000 1.021 194 S HN -0.204 nan 8.310 nan 0.000 0.483 195 P HA -0.127 nan 4.420 nan 0.000 0.219 195 P C 0.789 177.946 177.300 -0.237 0.000 1.144 195 P CA 0.954 63.849 63.100 -0.342 0.000 0.806 195 P CB -0.051 31.521 31.700 -0.213 0.000 0.771 196 R N -0.858 119.581 120.500 -0.102 0.000 2.319 196 R HA 0.258 4.600 4.340 0.002 0.000 0.204 196 R C 0.432 176.647 176.300 -0.142 0.000 0.954 196 R CA 0.290 56.329 56.100 -0.102 0.000 1.066 196 R CB -0.342 29.931 30.300 -0.046 0.000 0.991 196 R HN 0.189 nan 8.270 nan 0.000 0.486 197 I N 1.384 121.842 120.570 -0.188 0.000 2.710 197 I HA 0.114 4.286 4.170 0.002 0.000 0.283 197 I C -1.184 174.645 176.117 -0.480 0.000 1.355 197 I CA -0.421 60.663 61.300 -0.362 0.000 1.094 197 I CB 2.000 39.765 38.000 -0.392 0.000 1.365 197 I HN 0.291 nan 8.210 nan 0.000 0.435 198 T N 2.886 117.111 114.554 -0.550 0.000 2.948 198 T HA 0.767 5.118 4.350 0.002 0.000 0.285 198 T C -0.741 173.495 174.700 -0.773 0.000 1.019 198 T CA -0.457 61.413 62.100 -0.384 0.000 1.013 198 T CB 1.768 70.554 68.868 -0.136 0.000 1.117 198 T HN 0.262 nan 8.240 nan 0.000 0.533 199 F N 0.374 120.394 119.950 0.117 0.000 2.591 199 F HA 0.478 5.006 4.527 0.002 0.000 0.309 199 F C -1.822 174.063 175.800 0.142 0.000 1.098 199 F CA -2.365 55.699 58.000 0.107 0.000 0.937 199 F CB 2.265 41.347 39.000 0.137 0.000 1.250 199 F HN 0.349 nan 8.300 nan 0.000 0.447 200 P HA 0.147 nan 4.420 nan 0.000 0.229 200 P C 0.248 177.724 177.300 0.294 0.000 1.160 200 P CA 0.797 64.014 63.100 0.196 0.000 0.777 200 P CB 0.828 32.613 31.700 0.142 0.000 0.814 201 G N -1.293 107.776 108.800 0.449 0.000 2.608 201 G HA2 0.337 4.298 3.960 0.002 0.000 0.291 201 G HA3 0.337 4.298 3.960 0.002 0.000 0.291 201 G C 0.242 175.349 174.900 0.346 0.000 1.425 201 G CA -0.640 44.791 45.100 0.551 0.000 0.787 201 G HN -0.067 nan 8.290 nan 0.000 0.484 202 L N -0.151 121.072 121.223 -0.001 0.000 2.083 202 L HA -0.131 4.210 4.340 0.002 0.000 0.209 202 L C 2.500 179.326 176.870 -0.074 0.000 1.083 202 L CA 1.556 56.244 54.840 -0.253 0.000 0.752 202 L CB -0.379 41.437 42.059 -0.405 0.000 0.899 202 L HN 0.790 nan 8.230 nan 0.000 0.433 203 H N 0.548 119.645 119.070 0.044 0.000 2.352 203 H HA -0.206 4.351 4.556 0.003 0.000 0.299 203 H C 2.031 177.359 175.328 0.000 0.000 1.097 203 H CA 2.028 58.142 56.048 0.110 0.000 1.311 203 H CB 0.419 30.265 29.762 0.139 0.000 1.377 203 H HN 0.337 nan 8.280 nan 0.000 0.504 204 E N 0.839 121.031 120.200 -0.013 0.000 2.047 204 E HA -0.107 4.244 4.350 0.002 0.000 0.191 204 E C 2.483 178.832 176.600 -0.419 0.000 0.987 204 E CA 0.762 57.112 56.400 -0.083 0.000 0.799 204 E CB -0.350 29.470 29.700 0.201 0.000 0.752 204 E HN 0.411 nan 8.360 nan 0.000 0.449 205 L N 0.119 120.972 121.223 -0.617 0.000 2.017 205 L HA -0.185 4.156 4.340 0.002 0.000 0.208 205 L C 2.009 178.510 176.870 -0.614 0.000 1.073 205 L CA 1.087 55.252 54.840 -1.125 0.000 0.745 205 L CB -0.066 41.628 42.059 -0.608 0.000 0.894 205 L HN 0.054 nan 8.230 nan 0.000 0.432 206 V N 0.058 119.671 119.914 -0.502 0.000 2.427 206 V HA -0.255 3.866 4.120 0.002 0.000 0.248 206 V C 2.670 178.538 176.094 -0.376 0.000 1.051 206 V CA 2.058 64.048 62.300 -0.517 0.000 1.048 206 V CB -0.798 30.567 31.823 -0.763 0.000 0.666 206 V HN 0.539 nan 8.190 nan 0.000 0.456 207 R N -0.163 120.134 120.500 -0.339 0.000 2.081 207 R HA -0.243 4.099 4.340 0.002 0.000 0.235 207 R C 2.374 178.533 176.300 -0.236 0.000 1.131 207 R CA 2.277 58.218 56.100 -0.264 0.000 0.960 207 R CB -0.540 29.573 30.300 -0.312 0.000 0.856 207 R HN 0.682 nan 8.270 nan 0.000 0.436 208 H N -0.458 118.389 119.070 -0.373 0.000 2.267 208 H HA -0.192 4.365 4.556 0.001 0.000 0.297 208 H C 1.361 176.429 175.328 -0.434 0.000 1.080 208 H CA 2.546 58.358 56.048 -0.394 0.000 1.278 208 H CB -0.388 29.068 29.762 -0.511 0.000 1.365 208 H HN 0.300 nan 8.280 nan 0.000 0.489 209 Y N -0.376 119.762 120.300 -0.270 0.000 2.571 209 Y HA -0.072 4.478 4.550 0.001 0.000 0.294 209 Y C 2.663 178.365 175.900 -0.330 0.000 1.141 209 Y CA 1.205 59.123 58.100 -0.302 0.000 1.308 209 Y CB -0.265 38.014 38.460 -0.301 0.000 1.002 209 Y HN 0.279 nan 8.280 nan 0.000 0.551 210 T N -0.445 113.979 114.554 -0.217 0.000 2.812 210 T HA -0.114 4.237 4.350 0.002 0.000 0.264 210 T C 1.620 176.234 174.700 -0.143 0.000 1.042 210 T CA 1.270 63.257 62.100 -0.189 0.000 1.140 210 T CB -0.162 68.609 68.868 -0.160 0.000 0.870 210 T HN 0.449 nan 8.240 nan 0.000 0.445 211 N N 0.820 119.409 118.700 -0.186 0.000 2.422 211 N HA 0.271 5.012 4.740 0.002 0.000 0.181 211 N C 0.078 175.478 175.510 -0.183 0.000 1.080 211 N CA 0.084 53.038 53.050 -0.160 0.000 0.893 211 N CB 0.580 38.977 38.487 -0.151 0.000 0.973 211 N HN 0.263 nan 8.380 nan 0.000 0.456 212 A N 0.061 122.732 122.820 -0.248 0.000 2.513 212 A HA 0.351 4.673 4.320 0.002 0.000 0.296 212 A C 0.754 178.258 177.584 -0.135 0.000 1.052 212 A CA -0.578 51.331 52.037 -0.214 0.000 0.714 212 A CB 0.838 19.650 19.000 -0.313 0.000 1.279 212 A HN 0.068 nan 8.150 nan 0.000 0.397 213 S N 1.279 116.964 115.700 -0.024 0.000 2.387 213 S HA -0.045 4.426 4.470 0.002 0.000 0.226 213 S C 0.726 175.439 174.600 0.188 0.000 1.026 213 S CA 1.400 59.647 58.200 0.079 0.000 0.972 213 S CB -0.396 62.828 63.200 0.040 0.000 0.814 213 S HN 1.624 nan 8.310 nan 0.000 0.477 214 D N 1.445 121.904 120.400 0.098 0.000 2.704 214 D HA -0.093 4.549 4.640 0.002 0.000 0.232 214 D C 0.904 177.347 176.300 0.238 0.000 1.183 214 D CA 1.512 55.604 54.000 0.153 0.000 0.647 214 D CB -1.533 39.359 40.800 0.153 0.000 1.013 214 D HN 0.982 nan 8.370 nan 0.000 0.415 215 G N -1.349 107.541 108.800 0.150 0.000 2.284 215 G HA2 -0.257 3.704 3.960 0.002 0.000 0.216 215 G HA3 -0.257 3.704 3.960 0.002 0.000 0.216 215 G C 0.545 175.495 174.900 0.084 0.000 1.009 215 G CA 0.028 45.204 45.100 0.126 0.000 0.625 215 G HN 0.530 nan 8.290 nan 0.000 0.501 216 L N 1.432 122.674 121.223 0.032 0.000 2.472 216 L HA 0.210 4.551 4.340 0.002 0.000 0.260 216 L C 2.813 179.718 176.870 0.057 0.000 1.209 216 L CA -0.036 54.760 54.840 -0.073 0.000 0.817 216 L CB 0.567 42.472 42.059 -0.256 0.000 1.106 216 L HN 0.626 nan 8.230 nan 0.000 0.479 217 C N -1.744 117.639 119.300 0.138 0.000 2.422 217 C HA 0.010 4.471 4.460 0.002 0.000 0.279 217 C C 1.162 176.198 174.990 0.076 0.000 1.305 217 C CA 0.410 59.502 59.018 0.123 0.000 1.757 217 C CB -0.786 27.046 27.740 0.153 0.000 1.962 217 C HN 0.847 nan 8.230 nan 0.000 0.499 218 T N -1.335 113.250 114.554 0.053 0.000 2.769 218 T HA 0.373 4.724 4.350 0.002 0.000 0.306 218 T C -1.418 173.284 174.700 0.003 0.000 1.400 218 T CA -0.672 61.453 62.100 0.041 0.000 1.007 218 T CB 1.086 69.999 68.868 0.074 0.000 1.392 218 T HN 0.427 nan 8.240 nan 0.000 0.500 219 R N 1.579 122.080 120.500 0.001 0.000 2.539 219 R HA 0.433 4.774 4.340 0.002 0.000 0.275 219 R C -0.091 176.171 176.300 -0.063 0.000 1.077 219 R CA -0.542 55.538 56.100 -0.033 0.000 1.097 219 R CB 0.416 30.699 30.300 -0.029 0.000 1.018 219 R HN 0.505 nan 8.270 nan 0.000 0.483 220 L N 1.580 122.699 121.223 -0.172 0.000 2.410 220 L HA 0.007 4.348 4.340 0.002 0.000 0.273 220 L C 1.207 178.030 176.870 -0.078 0.000 1.152 220 L CA 0.302 54.948 54.840 -0.323 0.000 0.855 220 L CB 1.252 42.795 42.059 -0.859 0.000 1.129 220 L HN 0.732 nan 8.230 nan 0.000 0.463 221 S N 3.014 118.810 115.700 0.161 0.000 2.910 221 S HA 0.346 4.817 4.470 0.002 0.000 0.167 221 S C 0.519 175.334 174.600 0.359 0.000 0.681 221 S CA -0.220 58.108 58.200 0.212 0.000 0.828 221 S CB 0.488 63.787 63.200 0.164 0.000 0.739 221 S HN 0.610 nan 8.310 nan 0.000 0.611 222 R N 1.948 122.625 120.500 0.296 0.000 2.604 222 R HA 0.520 4.861 4.340 0.002 0.000 0.287 222 R C -2.629 173.640 176.300 -0.051 0.000 0.970 222 R CA -2.215 53.992 56.100 0.178 0.000 0.946 222 R CB 1.193 31.542 30.300 0.082 0.000 1.127 222 R HN 0.393 nan 8.270 nan 0.000 0.473 223 P HA -0.059 nan 4.420 nan 0.000 0.272 223 P C -0.067 177.088 177.300 -0.242 0.000 1.230 223 P CA -0.441 62.337 63.100 -0.536 0.000 0.788 223 P CB 0.618 32.256 31.700 -0.104 0.000 0.949 224 C N 3.262 122.412 119.300 -0.249 0.000 2.590 224 C HA 0.020 4.481 4.460 0.002 0.000 0.411 224 C C 0.507 175.497 174.990 0.000 0.000 1.420 224 C CA -0.033 58.873 59.018 -0.187 0.000 1.643 224 C CB -1.553 25.917 27.740 -0.451 0.000 2.528 224 C HN 0.389 nan 8.230 nan 0.000 0.606 225 Q N 4.541 124.332 119.800 -0.015 0.000 2.243 225 Q HA 0.434 4.775 4.340 0.002 0.000 0.252 225 Q C 0.509 176.535 176.000 0.043 0.000 0.909 225 Q CA 0.101 55.922 55.803 0.031 0.000 0.922 225 Q CB 1.607 30.346 28.738 0.002 0.000 1.215 225 Q HN 0.933 nan 8.270 nan 0.000 0.427 226 T N 0.000 114.601 114.554 0.078 0.000 3.816 226 T HA 0.000 4.351 4.350 0.002 0.000 0.228 226 T CA 0.000 62.142 62.100 0.070 0.000 1.349 226 T CB 0.000 68.945 68.868 0.129 0.000 0.612 226 T HN 0.000 nan 8.240 nan 0.000 0.658