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 2v3m_1_A DATA FIRST_RESID 122 DATA SEQUENCE VPELPEDYEI SEKTIITPIG VLKSAFENNI IIHATXXXXX RVLKEGSIFC DATA SEQUENCE LEDRTLIGXL TEVFGPLQNP FYRIKLPDSK KNLFDELKVR LGEKAFIVT 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 V HA 0.000 nan 4.120 nan 0.000 0.244 122 V C 0.000 176.092 176.094 -0.004 0.000 1.182 122 V CA 0.000 62.301 62.300 0.001 0.000 1.235 122 V CB 0.000 31.824 31.823 0.002 0.000 1.184 123 P HA 0.826 nan 4.420 nan 0.000 0.301 123 P C -1.537 175.754 177.300 -0.016 0.000 1.361 123 P CA -0.230 62.862 63.100 -0.015 0.000 0.994 123 P CB 2.504 34.194 31.700 -0.017 0.000 1.234 124 E N 0.671 120.853 120.200 -0.030 0.000 2.356 124 E HA 0.497 4.848 4.350 0.001 0.000 0.275 124 E C -1.544 175.023 176.600 -0.054 0.000 0.904 124 E CA -0.779 55.605 56.400 -0.028 0.000 0.757 124 E CB 1.533 31.221 29.700 -0.020 0.000 1.232 124 E HN 0.271 nan 8.360 nan 0.000 0.442 125 L N 4.447 125.645 121.223 -0.042 0.000 2.333 125 L HA 0.519 4.860 4.340 0.001 0.000 0.280 125 L C -2.126 174.734 176.870 -0.017 0.000 1.004 125 L CA -1.853 52.941 54.840 -0.076 0.000 0.820 125 L CB 1.155 43.193 42.059 -0.035 0.000 1.247 125 L HN 0.595 nan 8.230 nan 0.000 0.416 126 P HA 0.124 nan 4.420 nan 0.000 0.271 126 P C 0.487 177.841 177.300 0.090 0.000 1.233 126 P CA -0.231 62.892 63.100 0.038 0.000 0.789 126 P CB 1.200 32.927 31.700 0.045 0.000 0.951 127 E N 0.415 120.659 120.200 0.073 0.000 2.047 127 E HA -0.170 4.181 4.350 0.001 0.000 0.191 127 E C 1.098 177.753 176.600 0.092 0.000 0.987 127 E CA 1.373 57.819 56.400 0.078 0.000 0.799 127 E CB -0.167 29.564 29.700 0.052 0.000 0.752 127 E HN 0.603 nan 8.360 nan 0.000 0.449 128 D N 0.090 120.541 120.400 0.085 0.000 2.371 128 D HA -0.164 4.476 4.640 0.001 0.000 0.234 128 D C 0.041 176.401 176.300 0.099 0.000 1.049 128 D CA 0.026 54.068 54.000 0.071 0.000 0.907 128 D CB -0.631 40.199 40.800 0.051 0.000 0.891 128 D HN 0.135 nan 8.370 nan 0.000 0.531 129 Y N 2.167 122.473 120.300 0.010 0.000 2.496 129 Y HA 0.207 4.757 4.550 0.001 0.000 0.334 129 Y C -0.149 175.757 175.900 0.010 0.000 1.080 129 Y CA -0.341 57.765 58.100 0.009 0.000 1.355 129 Y CB 0.349 38.816 38.460 0.012 0.000 1.193 129 Y HN -0.130 nan 8.280 nan 0.000 0.523 130 E N 6.435 126.345 120.200 -0.484 0.000 2.248 130 E HA 0.309 4.659 4.350 0.001 0.000 0.267 130 E C -1.090 175.132 176.600 -0.630 0.000 0.877 130 E CA -1.098 55.028 56.400 -0.457 0.000 0.759 130 E CB 2.096 31.664 29.700 -0.220 0.000 1.182 130 E HN 0.577 nan 8.360 nan 0.000 0.418 131 I N 2.161 122.446 120.570 -0.476 0.000 2.587 131 I HA -0.058 4.113 4.170 0.001 0.000 0.284 131 I C 0.907 176.896 176.117 -0.213 0.000 1.134 131 I CA 0.444 61.545 61.300 -0.332 0.000 1.410 131 I CB 0.481 38.375 38.000 -0.176 0.000 1.392 131 I HN 0.331 nan 8.210 nan 0.000 0.545 132 S N 4.215 119.808 115.700 -0.178 0.000 2.560 132 S HA 0.007 4.477 4.470 0.001 0.000 0.284 132 S C 1.186 175.731 174.600 -0.092 0.000 1.327 132 S CA -0.370 57.761 58.200 -0.115 0.000 1.055 132 S CB 0.739 63.888 63.200 -0.086 0.000 0.868 132 S HN 0.693 nan 8.310 nan 0.000 0.506 133 E N 2.463 122.617 120.200 -0.078 0.000 2.338 133 E HA -0.045 4.306 4.350 0.001 0.000 0.197 133 E C 1.497 178.060 176.600 -0.063 0.000 1.007 133 E CA 1.058 57.415 56.400 -0.072 0.000 0.849 133 E CB 0.123 29.787 29.700 -0.060 0.000 0.774 133 E HN 0.538 nan 8.360 nan 0.000 0.506 134 K N 0.099 120.467 120.400 -0.053 0.000 2.103 134 K HA -0.017 4.304 4.320 0.001 0.000 0.204 134 K C 1.094 177.667 176.600 -0.045 0.000 1.052 134 K CA 1.046 57.307 56.287 -0.043 0.000 0.945 134 K CB -0.825 31.655 32.500 -0.035 0.000 0.722 134 K HN 0.288 nan 8.250 nan 0.000 0.443 135 T N -0.085 114.439 114.554 -0.050 0.000 2.860 135 T HA 0.313 4.663 4.350 0.001 0.000 0.299 135 T C 0.851 175.523 174.700 -0.046 0.000 1.045 135 T CA -0.602 61.473 62.100 -0.040 0.000 1.071 135 T CB 0.769 69.618 68.868 -0.033 0.000 0.985 135 T HN -0.036 nan 8.240 nan 0.000 0.537 136 I N 1.359 121.908 120.570 -0.034 0.000 2.474 136 I HA 0.315 4.485 4.170 0.001 0.000 0.287 136 I C -0.045 176.052 176.117 -0.034 0.000 1.048 136 I CA -0.544 60.737 61.300 -0.032 0.000 1.383 136 I CB 0.672 38.661 38.000 -0.017 0.000 1.412 136 I HN 0.523 nan 8.210 nan 0.000 0.531 137 I N 4.953 125.496 120.570 -0.045 0.000 2.474 137 I HA 0.344 4.515 4.170 0.001 0.000 0.294 137 I C -0.226 175.938 176.117 0.078 0.000 1.005 137 I CA 0.197 61.474 61.300 -0.039 0.000 1.113 137 I CB 2.110 39.980 38.000 -0.217 0.000 1.289 137 I HN 0.470 nan 8.210 nan 0.000 0.436 138 T N 7.832 122.501 114.554 0.192 0.000 2.879 138 T HA 0.452 4.802 4.350 0.001 0.000 0.290 138 T C -2.715 172.163 174.700 0.296 0.000 0.993 138 T CA -1.142 61.090 62.100 0.220 0.000 0.975 138 T CB 1.803 70.717 68.868 0.077 0.000 0.981 138 T HN 0.296 nan 8.240 nan 0.000 0.439 139 P HA 0.203 nan 4.420 nan 0.000 0.266 139 P C 0.068 177.277 177.300 -0.153 0.000 1.195 139 P CA -0.080 62.859 63.100 -0.268 0.000 0.768 139 P CB 1.066 32.641 31.700 -0.209 0.000 0.838 140 I N 1.025 121.483 120.570 -0.188 0.000 4.922 140 I HA 0.400 4.570 4.170 0.001 0.000 0.331 140 I C 0.716 176.866 176.117 0.056 0.000 1.260 140 I CA 0.702 61.999 61.300 -0.004 0.000 1.366 140 I CB 0.749 38.790 38.000 0.068 0.000 1.386 140 I HN 0.644 nan 8.210 nan 0.000 0.483 141 G N -0.312 108.474 108.800 -0.024 0.000 2.392 141 G HA2 0.467 4.428 3.960 0.001 0.000 0.260 141 G HA3 0.467 4.428 3.960 0.001 0.000 0.260 141 G C -1.857 173.023 174.900 -0.032 0.000 1.226 141 G CA -0.026 45.074 45.100 -0.001 0.000 0.913 141 G HN -0.037 nan 8.290 nan 0.000 0.483 142 V N 0.567 120.498 119.914 0.028 0.000 2.686 142 V HA 0.524 4.644 4.120 0.001 0.000 0.306 142 V C -0.519 175.624 176.094 0.082 0.000 1.065 142 V CA -0.651 61.666 62.300 0.029 0.000 0.894 142 V CB 1.680 33.515 31.823 0.019 0.000 1.004 142 V HN 0.897 nan 8.190 nan 0.000 0.424 143 L N 5.806 127.072 121.223 0.072 0.000 2.500 143 L HA 0.319 4.659 4.340 0.001 0.000 0.272 143 L C 1.007 177.925 176.870 0.079 0.000 1.149 143 L CA 0.991 55.875 54.840 0.075 0.000 0.897 143 L CB 0.110 42.204 42.059 0.058 0.000 1.178 143 L HN 0.566 nan 8.230 nan 0.000 0.473 144 K N 2.261 122.723 120.400 0.103 0.000 2.399 144 K HA 0.306 4.627 4.320 0.001 0.000 0.196 144 K C 0.052 176.705 176.600 0.089 0.000 1.103 144 K CA 0.161 56.512 56.287 0.106 0.000 0.986 144 K CB 0.686 33.278 32.500 0.155 0.000 0.952 144 K HN 0.604 nan 8.250 nan 0.000 0.541 145 S N -0.786 114.971 115.700 0.096 0.000 2.547 145 S HA 0.692 5.162 4.470 0.001 0.000 0.270 145 S C -2.072 172.601 174.600 0.122 0.000 1.150 145 S CA -0.506 57.773 58.200 0.133 0.000 0.850 145 S CB 1.795 65.119 63.200 0.207 0.000 1.118 145 S HN 0.119 nan 8.310 nan 0.000 0.461 146 A N 3.006 125.925 122.820 0.165 0.000 2.611 146 A HA 0.693 5.013 4.320 0.001 0.000 0.282 146 A C -1.146 176.657 177.584 0.364 0.000 1.114 146 A CA -0.572 51.526 52.037 0.102 0.000 0.800 146 A CB -0.021 18.824 19.000 -0.259 0.000 1.325 146 A HN 1.270 nan 8.150 nan 0.000 0.411 147 F N -0.666 119.473 119.950 0.314 0.000 2.591 147 F HA 0.770 5.298 4.527 0.001 0.000 0.309 147 F C 0.283 176.163 175.800 0.133 0.000 1.098 147 F CA -0.850 57.313 58.000 0.272 0.000 0.937 147 F CB 1.243 40.306 39.000 0.104 0.000 1.250 147 F HN 0.624 nan 8.300 nan 0.000 0.447 148 E N 2.886 123.092 120.200 0.010 0.000 2.230 148 E HA -0.288 4.062 4.350 0.001 0.000 0.206 148 E C -0.122 176.204 176.600 -0.457 0.000 1.309 148 E CA 0.826 57.097 56.400 -0.214 0.000 0.697 148 E CB -0.994 28.703 29.700 -0.004 0.000 1.146 148 E HN 0.833 nan 8.360 nan 0.000 0.363 149 N N -0.806 117.331 118.700 -0.938 0.000 2.717 149 N HA -0.224 4.517 4.740 0.001 0.000 0.248 149 N C -0.507 174.831 175.510 -0.288 0.000 1.099 149 N CA 1.415 53.998 53.050 -0.778 0.000 0.843 149 N CB -0.897 37.311 38.487 -0.465 0.000 1.155 149 N HN 0.471 nan 8.380 nan 0.000 0.580 150 N N 0.783 119.290 118.700 -0.323 0.000 2.498 150 N HA 0.303 5.044 4.740 0.001 0.000 0.287 150 N C -0.029 175.400 175.510 -0.134 0.000 1.097 150 N CA -0.227 52.640 53.050 -0.305 0.000 0.973 150 N CB 1.245 39.360 38.487 -0.621 0.000 1.153 150 N HN -0.008 nan 8.380 nan 0.000 0.472 151 I N 2.852 123.390 120.570 -0.053 0.000 2.404 151 I HA 0.384 4.555 4.170 0.001 0.000 0.293 151 I C -0.176 175.934 176.117 -0.012 0.000 0.992 151 I CA -0.699 60.594 61.300 -0.012 0.000 1.149 151 I CB 1.395 39.400 38.000 0.007 0.000 1.315 151 I HN 0.265 nan 8.210 nan 0.000 0.446 152 I N 7.064 127.660 120.570 0.043 0.000 2.378 152 I HA 0.459 4.629 4.170 0.001 0.000 0.291 152 I C 0.132 176.315 176.117 0.110 0.000 0.992 152 I CA -0.780 60.589 61.300 0.115 0.000 1.154 152 I CB 1.484 39.591 38.000 0.178 0.000 1.315 152 I HN 0.284 nan 8.210 nan 0.000 0.448 153 I N 5.344 125.985 120.570 0.119 0.000 2.474 153 I HA 0.306 4.476 4.170 0.001 0.000 0.294 153 I C -0.153 176.076 176.117 0.186 0.000 1.005 153 I CA -0.710 60.678 61.300 0.145 0.000 1.113 153 I CB 1.905 39.971 38.000 0.111 0.000 1.289 153 I HN 0.528 nan 8.210 nan 0.000 0.436 154 H N 4.971 124.067 119.070 0.045 0.000 2.519 154 H HA 0.547 5.103 4.556 0.001 0.000 0.316 154 H C 0.014 175.220 175.328 -0.204 0.000 1.065 154 H CA -0.842 55.138 56.048 -0.114 0.000 1.264 154 H CB 1.372 31.117 29.762 -0.027 0.000 1.413 154 H HN 0.816 nan 8.280 nan 0.000 0.465 155 A N 4.512 127.185 122.820 -0.244 0.000 2.531 155 A HA 0.204 4.524 4.320 0.001 0.000 0.236 155 A C 0.082 177.505 177.584 -0.267 0.000 1.062 155 A CA 0.331 52.241 52.037 -0.213 0.000 0.760 155 A CB 0.298 19.103 19.000 -0.325 0.000 0.995 155 A HN 0.790 nan 8.150 nan 0.000 0.501 163 V N 1.741 121.640 119.914 -0.026 0.000 2.304 163 V HA 0.336 4.456 4.120 0.001 0.000 0.262 163 V C -0.109 175.952 176.094 -0.056 0.000 1.061 163 V CA -0.650 61.633 62.300 -0.028 0.000 0.872 163 V CB 0.739 32.550 31.823 -0.020 0.000 1.077 163 V HN 0.327 nan 8.190 nan 0.000 0.480 164 L N 5.006 126.193 121.223 -0.061 0.000 2.343 164 L HA 0.732 5.072 4.340 0.001 0.000 0.275 164 L C -0.128 176.701 176.870 -0.068 0.000 1.056 164 L CA 0.007 54.782 54.840 -0.107 0.000 0.804 164 L CB 1.529 43.512 42.059 -0.126 0.000 1.203 164 L HN 0.524 nan 8.230 nan 0.000 0.440 165 K N 1.451 121.802 120.400 -0.082 0.000 2.313 165 K HA 0.415 4.735 4.320 0.001 0.000 0.235 165 K C -0.889 175.696 176.600 -0.024 0.000 1.035 165 K CA -0.619 55.642 56.287 -0.044 0.000 0.868 165 K CB 1.048 33.520 32.500 -0.047 0.000 1.232 165 K HN 0.638 nan 8.250 nan 0.000 0.459 166 E N 0.174 120.372 120.200 -0.003 0.000 2.354 166 E HA 0.231 4.582 4.350 0.001 0.000 0.269 166 E C -0.075 176.526 176.600 0.002 0.000 1.036 166 E CA 0.865 57.272 56.400 0.013 0.000 0.876 166 E CB 0.423 30.133 29.700 0.016 0.000 1.009 166 E HN 0.755 nan 8.360 nan 0.000 0.416 167 G N 3.201 112.010 108.800 0.015 0.000 2.147 167 G HA2 -0.244 3.716 3.960 0.001 0.000 0.244 167 G HA3 -0.244 3.716 3.960 0.001 0.000 0.244 167 G C -0.130 174.757 174.900 -0.022 0.000 1.005 167 G CA 0.427 45.527 45.100 -0.000 0.000 0.713 167 G HN 0.482 nan 8.290 nan 0.000 0.515 168 S N 0.169 115.844 115.700 -0.041 0.000 2.562 168 S HA 0.719 5.190 4.470 0.001 0.000 0.275 168 S C 0.265 174.787 174.600 -0.129 0.000 1.281 168 S CA -0.647 57.470 58.200 -0.138 0.000 1.045 168 S CB 1.773 64.808 63.200 -0.274 0.000 0.962 168 S HN 0.313 nan 8.310 nan 0.000 0.503 169 I N 2.560 123.053 120.570 -0.128 0.000 2.336 169 I HA 0.403 4.573 4.170 0.001 0.000 0.292 169 I C -0.347 175.715 176.117 -0.092 0.000 0.991 169 I CA -1.543 59.755 61.300 -0.003 0.000 1.227 169 I CB -0.358 37.699 38.000 0.095 0.000 1.366 169 I HN 0.463 nan 8.210 nan 0.000 0.466 170 F N 5.242 125.229 119.950 0.061 0.000 2.375 170 F HA 0.580 5.108 4.527 0.001 0.000 0.333 170 F C 0.845 176.711 175.800 0.110 0.000 1.104 170 F CA -0.118 57.932 58.000 0.083 0.000 1.149 170 F CB 1.222 40.264 39.000 0.071 0.000 1.190 170 F HN 0.667 nan 8.300 nan 0.000 0.533 171 C N 1.725 121.212 119.300 0.311 0.000 3.291 171 C HA 0.762 5.222 4.460 0.001 0.000 0.316 171 C C -0.905 174.263 174.990 0.296 0.000 1.391 171 C CA -1.159 57.998 59.018 0.231 0.000 1.394 171 C CB 0.640 28.456 27.740 0.126 0.000 1.744 171 C HN 0.618 nan 8.230 nan 0.000 0.461 172 L N 1.380 122.734 121.223 0.218 0.000 2.488 172 L HA 0.434 4.775 4.340 0.001 0.000 0.249 172 L C 1.843 178.814 176.870 0.168 0.000 1.151 172 L CA 0.277 55.279 54.840 0.271 0.000 0.806 172 L CB -0.212 41.940 42.059 0.155 0.000 1.261 172 L HN 1.039 nan 8.230 nan 0.000 0.484 173 E N -0.062 120.233 120.200 0.159 0.000 2.209 173 E HA -0.214 4.136 4.350 0.001 0.000 0.196 173 E C 0.425 176.910 176.600 -0.191 0.000 0.993 173 E CA 1.229 57.469 56.400 -0.266 0.000 0.819 173 E CB 0.207 29.917 29.700 0.016 0.000 0.745 173 E HN 0.706 nan 8.360 nan 0.000 0.477 174 D N -0.618 119.746 120.400 -0.061 0.000 2.325 174 D HA -0.027 4.614 4.640 0.001 0.000 0.234 174 D C 0.048 176.308 176.300 -0.067 0.000 1.122 174 D CA -0.066 53.898 54.000 -0.061 0.000 0.850 174 D CB -0.191 40.596 40.800 -0.022 0.000 0.921 174 D HN 0.069 nan 8.370 nan 0.000 0.513 175 R N -1.521 118.927 120.500 -0.087 0.000 3.878 175 R HA -0.127 4.214 4.340 0.001 0.000 0.330 175 R C -0.487 175.798 176.300 -0.025 0.000 1.186 175 R CA 1.068 57.126 56.100 -0.069 0.000 0.885 175 R CB -2.911 27.331 30.300 -0.096 0.000 1.377 175 R HN 0.169 nan 8.270 nan 0.000 0.523 176 T N 1.602 116.160 114.554 0.007 0.000 2.817 176 T HA 0.236 4.587 4.350 0.001 0.000 0.295 176 T C 0.311 175.049 174.700 0.064 0.000 0.958 176 T CA -0.256 61.861 62.100 0.030 0.000 1.157 176 T CB 0.528 69.419 68.868 0.038 0.000 0.898 176 T HN 0.190 nan 8.240 nan 0.000 0.536 177 L N 5.874 127.137 121.223 0.068 0.000 2.361 177 L HA 0.328 4.668 4.340 0.001 0.000 0.278 177 L C 0.788 177.738 176.870 0.133 0.000 1.113 177 L CA 0.342 55.251 54.840 0.116 0.000 0.849 177 L CB -0.001 42.138 42.059 0.134 0.000 1.155 177 L HN 0.676 nan 8.230 nan 0.000 0.452 178 I N 3.826 124.497 120.570 0.168 0.000 2.368 178 I HA 0.367 4.538 4.170 0.001 0.000 0.238 178 I C 1.252 177.458 176.117 0.150 0.000 1.076 178 I CA 0.849 62.240 61.300 0.153 0.000 1.397 178 I CB -0.353 37.749 38.000 0.169 0.000 1.141 178 I HN 0.845 nan 8.210 nan 0.000 0.430 182 T N 1.411 116.027 114.554 0.104 0.000 3.098 182 T HA 0.302 4.652 4.350 0.001 0.000 0.246 182 T C -0.210 174.553 174.700 0.105 0.000 0.983 182 T CA 0.508 62.656 62.100 0.080 0.000 1.094 182 T CB 0.465 69.361 68.868 0.047 0.000 1.035 182 T HN 0.587 nan 8.240 nan 0.000 0.456 183 E N 0.783 121.077 120.200 0.156 0.000 2.343 183 E HA 0.511 4.861 4.350 0.001 0.000 0.278 183 E C -1.949 174.865 176.600 0.356 0.000 0.910 183 E CA -0.475 56.054 56.400 0.215 0.000 0.757 183 E CB 2.392 32.197 29.700 0.176 0.000 1.218 183 E HN -0.082 nan 8.360 nan 0.000 0.435 184 V N 5.423 125.544 119.914 0.345 0.000 2.370 184 V HA 0.530 4.651 4.120 0.001 0.000 0.283 184 V C -0.390 175.939 176.094 0.390 0.000 1.023 184 V CA -0.307 62.222 62.300 0.383 0.000 0.857 184 V CB 0.136 32.151 31.823 0.321 0.000 0.985 184 V HN 0.571 nan 8.190 nan 0.000 0.443 185 F N 1.978 122.021 119.950 0.154 0.000 2.980 185 F HA 1.024 5.551 4.527 0.000 0.000 0.335 185 F C 0.331 176.238 175.800 0.178 0.000 1.210 185 F CA -0.562 57.518 58.000 0.134 0.000 0.986 185 F CB 0.900 39.968 39.000 0.114 0.000 1.469 185 F HN 1.045 nan 8.300 nan 0.000 0.519 186 G N 0.275 109.231 108.800 0.261 0.000 2.760 186 G HA2 0.137 4.097 3.960 0.001 0.000 0.246 186 G HA3 0.137 4.097 3.960 0.001 0.000 0.246 186 G C -3.121 171.809 174.900 0.050 0.000 1.359 186 G CA -0.637 44.560 45.100 0.160 0.000 0.861 186 G HN 0.770 nan 8.290 nan 0.000 0.541 187 P HA 0.391 nan 4.420 nan 0.000 0.277 187 P C 1.389 178.656 177.300 -0.055 0.000 1.240 187 P CA -0.707 62.383 63.100 -0.016 0.000 0.798 187 P CB 1.023 32.711 31.700 -0.020 0.000 0.979 188 L N 0.648 121.857 121.223 -0.024 0.000 2.079 188 L HA -0.251 4.090 4.340 0.001 0.000 0.210 188 L C 2.636 179.475 176.870 -0.052 0.000 1.081 188 L CA 1.577 56.403 54.840 -0.023 0.000 0.752 188 L CB -0.475 41.584 42.059 -0.000 0.000 0.896 188 L HN 0.447 nan 8.230 nan 0.000 0.433 189 Q N -0.431 119.335 119.800 -0.057 0.000 2.050 189 Q HA -0.139 4.201 4.340 0.001 0.000 0.202 189 Q C 0.398 176.327 176.000 -0.118 0.000 0.980 189 Q CA 1.230 56.991 55.803 -0.070 0.000 0.840 189 Q CB -0.466 28.238 28.738 -0.058 0.000 0.898 189 Q HN 0.495 nan 8.270 nan 0.000 0.424 190 N N 1.639 120.240 118.700 -0.166 0.000 2.790 190 N HA 0.339 5.079 4.740 0.001 0.000 0.256 190 N C -2.652 172.609 175.510 -0.415 0.000 1.409 190 N CA -1.197 51.697 53.050 -0.260 0.000 0.799 190 N CB 1.786 40.140 38.487 -0.222 0.000 1.170 190 N HN 0.068 nan 8.380 nan 0.000 0.507 191 P HA 0.172 nan 4.420 nan 0.000 0.272 191 P C -0.679 176.050 177.300 -0.953 0.000 1.254 191 P CA 0.253 63.014 63.100 -0.564 0.000 0.795 191 P CB 0.565 32.001 31.700 -0.440 0.000 1.022 192 F N -0.826 118.613 119.950 -0.852 0.000 2.551 192 F HA 0.447 4.974 4.527 0.001 0.000 0.316 192 F C -0.153 175.137 175.800 -0.850 0.000 1.089 192 F CA -0.435 56.970 58.000 -0.992 0.000 0.915 192 F CB 1.412 39.481 39.000 -1.550 0.000 1.186 192 F HN 0.209 nan 8.300 nan 0.000 0.456 193 Y N 1.863 122.152 120.300 -0.018 0.000 2.360 193 Y HA 0.545 5.096 4.550 0.001 0.000 0.337 193 Y C 0.006 175.950 175.900 0.073 0.000 1.039 193 Y CA -1.037 57.069 58.100 0.010 0.000 1.109 193 Y CB 1.745 40.144 38.460 -0.100 0.000 1.201 193 Y HN 0.408 nan 8.280 nan 0.000 0.458 194 R N 3.776 124.479 120.500 0.339 0.000 2.387 194 R HA 0.582 4.922 4.340 0.001 0.000 0.314 194 R C -1.857 174.475 176.300 0.054 0.000 0.958 194 R CA -0.736 55.491 56.100 0.212 0.000 0.846 194 R CB 0.751 31.219 30.300 0.279 0.000 1.147 194 R HN 0.740 nan 8.270 nan 0.000 0.447 195 I N 4.328 124.878 120.570 -0.033 0.000 2.354 195 I HA 0.221 4.391 4.170 0.001 0.000 0.286 195 I C -0.408 175.691 176.117 -0.030 0.000 1.007 195 I CA -0.584 60.690 61.300 -0.044 0.000 1.167 195 I CB 1.573 39.520 38.000 -0.090 0.000 1.320 195 I HN 0.342 nan 8.210 nan 0.000 0.458 196 K N 7.469 127.854 120.400 -0.024 0.000 2.262 196 K HA 0.509 4.830 4.320 0.001 0.000 0.282 196 K C -1.011 175.573 176.600 -0.026 0.000 1.066 196 K CA -0.088 56.170 56.287 -0.048 0.000 0.901 196 K CB 0.438 32.907 32.500 -0.052 0.000 1.089 196 K HN 0.524 nan 8.250 nan 0.000 0.476 197 L N 6.861 128.070 121.223 -0.023 0.000 2.395 197 L HA 0.457 4.797 4.340 0.001 0.000 0.269 197 L C -1.654 175.193 176.870 -0.039 0.000 1.133 197 L CA -2.130 52.709 54.840 -0.001 0.000 0.812 197 L CB 0.869 42.958 42.059 0.050 0.000 1.125 197 L HN 0.673 nan 8.230 nan 0.000 0.452 198 P HA 0.113 nan 4.420 nan 0.000 0.274 198 P C -0.446 176.829 177.300 -0.042 0.000 1.256 198 P CA -0.413 62.668 63.100 -0.032 0.000 0.795 198 P CB 0.845 32.537 31.700 -0.013 0.000 1.038 199 D N -0.384 119.988 120.400 -0.047 0.000 2.182 199 D HA -0.148 4.493 4.640 0.001 0.000 0.201 199 D C 1.891 178.177 176.300 -0.022 0.000 0.986 199 D CA 1.836 55.808 54.000 -0.047 0.000 0.847 199 D CB -0.568 40.208 40.800 -0.041 0.000 0.942 199 D HN 0.383 nan 8.370 nan 0.000 0.467 200 S N -0.310 115.385 115.700 -0.008 0.000 2.474 200 S HA -0.060 4.410 4.470 0.001 0.000 0.235 200 S C 1.404 176.016 174.600 0.020 0.000 0.997 200 S CA 0.585 58.789 58.200 0.006 0.000 0.949 200 S CB -0.052 63.152 63.200 0.008 0.000 0.766 200 S HN 0.156 nan 8.310 nan 0.000 0.517 201 K N 0.872 121.286 120.400 0.023 0.000 2.493 201 K HA 0.263 4.584 4.320 0.001 0.000 0.207 201 K C 1.292 177.941 176.600 0.082 0.000 1.033 201 K CA -0.307 56.011 56.287 0.052 0.000 1.161 201 K CB 0.125 32.660 32.500 0.058 0.000 0.873 201 K HN 0.278 nan 8.250 nan 0.000 0.491 202 K N 1.569 122.004 120.400 0.058 0.000 2.089 202 K HA -0.200 4.121 4.320 0.001 0.000 0.210 202 K C 1.255 177.945 176.600 0.150 0.000 1.048 202 K CA 1.577 57.922 56.287 0.096 0.000 0.926 202 K CB -0.015 32.511 32.500 0.043 0.000 0.714 202 K HN 0.334 nan 8.250 nan 0.000 0.448 203 N N 0.467 119.225 118.700 0.097 0.000 2.223 203 N HA -0.187 4.553 4.740 0.001 0.000 0.185 203 N C 1.776 177.338 175.510 0.086 0.000 1.016 203 N CA 0.667 53.767 53.050 0.082 0.000 0.863 203 N CB -0.033 38.487 38.487 0.055 0.000 0.983 203 N HN 0.081 nan 8.380 nan 0.000 0.429 204 L N 0.240 121.524 121.223 0.101 0.000 2.095 204 L HA 0.017 4.358 4.340 0.001 0.000 0.204 204 L C 1.898 178.827 176.870 0.097 0.000 1.080 204 L CA 1.147 56.040 54.840 0.088 0.000 0.759 204 L CB -0.693 41.420 42.059 0.091 0.000 0.914 204 L HN 0.023 nan 8.230 nan 0.000 0.439 205 F N 0.951 120.907 119.950 0.010 0.000 2.065 205 F HA -0.303 4.225 4.527 0.001 0.000 0.298 205 F C 2.157 177.963 175.800 0.009 0.000 1.112 205 F CA 2.300 60.301 58.000 0.002 0.000 1.212 205 F CB -0.520 38.473 39.000 -0.010 0.000 0.975 205 F HN 0.219 nan 8.300 nan 0.000 0.476 206 D N 0.091 120.511 120.400 0.034 0.000 2.182 206 D HA -0.219 4.421 4.640 0.001 0.000 0.201 206 D C 2.180 178.424 176.300 -0.094 0.000 0.986 206 D CA 1.508 55.478 54.000 -0.050 0.000 0.847 206 D CB -0.489 40.355 40.800 0.073 0.000 0.942 206 D HN 0.569 nan 8.370 nan 0.000 0.467 207 E N 0.116 120.286 120.200 -0.051 0.000 2.107 207 E HA -0.088 4.263 4.350 0.001 0.000 0.191 207 E C 2.257 178.814 176.600 -0.072 0.000 0.982 207 E CA 0.327 56.703 56.400 -0.040 0.000 0.809 207 E CB 0.102 29.799 29.700 -0.004 0.000 0.756 207 E HN 0.241 nan 8.360 nan 0.000 0.459 208 L N 0.418 121.572 121.223 -0.115 0.000 2.095 208 L HA -0.099 4.242 4.340 0.001 0.000 0.204 208 L C 2.614 179.373 176.870 -0.185 0.000 1.080 208 L CA 0.887 55.655 54.840 -0.120 0.000 0.759 208 L CB -0.449 41.545 42.059 -0.107 0.000 0.914 208 L HN 0.042 nan 8.230 nan 0.000 0.439 209 K N 0.586 120.770 120.400 -0.359 0.000 2.117 209 K HA -0.252 4.068 4.320 0.001 0.000 0.215 209 K C 1.686 178.196 176.600 -0.151 0.000 1.053 209 K CA 2.069 58.153 56.287 -0.339 0.000 0.935 209 K CB -0.545 31.691 32.500 -0.441 0.000 0.719 209 K HN 0.082 nan 8.250 nan 0.000 0.460 210 V N 0.612 120.458 119.914 -0.114 0.000 3.461 210 V HA 0.014 4.135 4.120 0.001 0.000 0.267 210 V C 1.346 177.419 176.094 -0.034 0.000 1.186 210 V CA 0.978 63.244 62.300 -0.057 0.000 1.154 210 V CB -0.412 31.384 31.823 -0.044 0.000 0.802 210 V HN 0.266 nan 8.190 nan 0.000 0.474 211 R N -0.231 120.247 120.500 -0.037 0.000 2.586 211 R HA 0.225 4.566 4.340 0.001 0.000 0.336 211 R C -0.383 175.918 176.300 0.001 0.000 1.060 211 R CA -0.554 55.540 56.100 -0.009 0.000 1.079 211 R CB 0.308 30.608 30.300 0.000 0.000 1.317 211 R HN 0.230 nan 8.270 nan 0.000 0.568 212 L N 0.610 121.829 121.223 -0.007 0.000 2.593 212 L HA -0.058 4.283 4.340 0.001 0.000 0.287 212 L C 1.586 178.470 176.870 0.024 0.000 1.243 212 L CA 1.752 56.598 54.840 0.010 0.000 0.890 212 L CB -0.000 42.064 42.059 0.008 0.000 1.134 212 L HN 0.649 nan 8.230 nan 0.000 0.502 213 G N 1.874 110.695 108.800 0.036 0.000 2.213 213 G HA2 -0.196 3.764 3.960 0.001 0.000 0.226 213 G HA3 -0.196 3.764 3.960 0.001 0.000 0.226 213 G C 0.396 175.318 174.900 0.035 0.000 0.992 213 G CA -0.057 45.065 45.100 0.036 0.000 0.632 213 G HN 0.544 nan 8.290 nan 0.000 0.511 214 E N 1.039 121.264 120.200 0.043 0.000 2.366 214 E HA 0.365 4.716 4.350 0.001 0.000 0.266 214 E C 0.256 176.887 176.600 0.052 0.000 1.051 214 E CA -0.306 56.129 56.400 0.058 0.000 0.884 214 E CB 0.640 30.386 29.700 0.077 0.000 1.006 214 E HN 0.248 nan 8.360 nan 0.000 0.417 215 K N 1.212 121.640 120.400 0.045 0.000 2.412 215 K HA 0.192 4.512 4.320 0.001 0.000 0.281 215 K C -0.426 176.123 176.600 -0.085 0.000 1.027 215 K CA -0.243 56.000 56.287 -0.073 0.000 0.989 215 K CB 0.832 33.236 32.500 -0.160 0.000 0.935 215 K HN 0.421 nan 8.250 nan 0.000 0.475 216 A N 3.310 126.041 122.820 -0.149 0.000 2.294 216 A HA 0.775 5.096 4.320 0.001 0.000 0.330 216 A C -0.989 176.475 177.584 -0.201 0.000 1.133 216 A CA -0.569 51.481 52.037 0.022 0.000 0.836 216 A CB 0.461 19.570 19.000 0.181 0.000 1.190 216 A HN 0.552 nan 8.150 nan 0.000 0.492 217 F N -0.220 119.821 119.950 0.151 0.000 2.629 217 F HA 0.568 5.096 4.527 0.001 0.000 0.316 217 F C -0.279 175.505 175.800 -0.026 0.000 1.081 217 F CA -0.842 57.194 58.000 0.060 0.000 0.954 217 F CB 1.752 40.767 39.000 0.026 0.000 1.337 217 F HN 0.347 nan 8.300 nan 0.000 0.474 218 I N 2.494 123.106 120.570 0.070 0.000 2.406 218 I HA 0.476 4.647 4.170 0.001 0.000 0.290 218 I C -0.932 175.134 176.117 -0.085 0.000 0.999 218 I CA -0.875 60.293 61.300 -0.220 0.000 1.124 218 I CB 1.612 39.369 38.000 -0.405 0.000 1.289 218 I HN 0.250 nan 8.210 nan 0.000 0.441 219 V N 7.551 127.408 119.914 -0.096 0.000 2.775 219 V HA 0.424 4.544 4.120 0.001 0.000 0.299 219 V C 0.559 176.623 176.094 -0.049 0.000 1.062 219 V CA 0.088 62.366 62.300 -0.036 0.000 1.063 219 V CB 1.562 33.386 31.823 0.003 0.000 0.994 219 V HN 0.914 nan 8.190 nan 0.000 0.483 220 T N 0.000 114.538 114.554 -0.027 0.000 3.816 220 T HA 0.000 4.350 4.350 0.001 0.000 0.228 220 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 220 T CB 0.000 68.853 68.868 -0.024 0.000 0.612 220 T HN 0.000 nan 8.240 nan 0.000 0.658