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 2nll_1_A DATA FIRST_RESID 135 DATA SEQUENCE CAICGDRSSG KHYGVYSCEG CKGFFKRTVR KDLTYTCRDN KDCLIDKRQR DATA SEQUENCE NRCQYCRYQK CLAMGM 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 135 C HA 0.000 nan 4.460 nan 0.000 0.325 135 C C 0.000 175.008 174.990 0.030 0.000 1.270 135 C CA 0.000 59.039 59.018 0.035 0.000 1.963 135 C CB 0.000 27.760 27.740 0.033 0.000 2.134 136 A N 4.233 127.080 122.820 0.045 0.000 2.259 136 A HA 0.100 4.420 4.320 0.000 0.000 0.212 136 A C 1.347 178.940 177.584 0.016 0.000 1.178 136 A CA 1.655 53.711 52.037 0.032 0.000 0.734 136 A CB -0.319 18.705 19.000 0.039 0.000 0.774 136 A HN 0.789 nan 8.150 nan 0.000 0.481 137 I N -1.156 119.425 120.570 0.018 0.000 3.523 137 I HA 0.037 4.208 4.170 0.000 0.000 0.244 137 I C 1.893 178.012 176.117 0.003 0.000 1.110 137 I CA 0.920 62.227 61.300 0.012 0.000 1.517 137 I CB -1.402 36.613 38.000 0.025 0.000 1.505 137 I HN 0.571 nan 8.210 nan 0.000 0.460 138 C N 0.390 119.689 119.300 -0.000 0.000 1.860 138 C HA 0.735 5.195 4.460 0.000 0.000 0.305 138 C C 1.949 176.935 174.990 -0.006 0.000 2.992 138 C CA 0.348 59.359 59.018 -0.012 0.000 1.874 138 C CB 0.189 27.915 27.740 -0.024 0.000 2.420 138 C HN 0.521 nan 8.230 nan 0.000 0.313 139 G N -0.595 108.199 108.800 -0.009 0.000 2.850 139 G HA2 0.199 4.159 3.960 0.000 0.000 0.211 139 G HA3 0.199 4.159 3.960 0.000 0.000 0.211 139 G C 0.008 174.904 174.900 -0.006 0.000 1.124 139 G CA 0.394 45.489 45.100 -0.007 0.000 0.769 139 G HN 0.751 nan 8.290 nan 0.000 0.535 140 D N 1.171 121.569 120.400 -0.004 0.000 2.399 140 D HA 0.221 4.861 4.640 0.000 0.000 0.241 140 D C 1.251 177.553 176.300 0.004 0.000 1.133 140 D CA -0.523 53.476 54.000 -0.001 0.000 0.890 140 D CB 0.607 41.407 40.800 -0.000 0.000 1.201 140 D HN 0.386 nan 8.370 nan 0.000 0.432 141 R N 0.831 121.332 120.500 0.001 0.000 2.811 141 R HA 0.176 4.516 4.340 0.000 0.000 0.265 141 R C -0.114 176.196 176.300 0.018 0.000 1.026 141 R CA -0.454 55.646 56.100 -0.001 0.000 1.142 141 R CB 0.231 30.527 30.300 -0.007 0.000 1.027 141 R HN 0.223 nan 8.270 nan 0.000 0.465 142 S N 0.460 116.167 115.700 0.012 0.000 2.480 142 S HA 0.122 4.592 4.470 0.000 0.000 0.286 142 S C 0.241 174.885 174.600 0.073 0.000 1.180 142 S CA -0.612 57.624 58.200 0.059 0.000 1.075 142 S CB 1.006 64.229 63.200 0.038 0.000 0.996 142 S HN 0.683 nan 8.310 nan 0.000 0.487 143 S N 3.554 119.366 115.700 0.186 0.000 2.815 143 S HA 0.537 5.007 4.470 0.000 0.000 0.254 143 S C 1.095 175.784 174.600 0.148 0.000 1.197 143 S CA -0.154 58.160 58.200 0.190 0.000 1.216 143 S CB -1.197 62.139 63.200 0.227 0.000 0.871 143 S HN 1.680 nan 8.310 nan 0.000 0.473 144 G N 1.160 109.974 108.800 0.023 0.000 2.568 144 G HA2 -0.209 3.751 3.960 0.000 0.000 0.222 144 G HA3 -0.209 3.751 3.960 0.000 0.000 0.222 144 G C -0.674 174.110 174.900 -0.193 0.000 1.321 144 G CA -0.368 44.706 45.100 -0.043 0.000 0.893 144 G HN 0.717 nan 8.290 nan 0.000 0.569 145 K N 0.719 120.953 120.400 -0.276 0.000 2.130 145 K HA 0.692 5.012 4.320 0.000 0.000 0.268 145 K C -0.341 175.781 176.600 -0.797 0.000 0.983 145 K CA -0.701 55.292 56.287 -0.491 0.000 0.893 145 K CB 0.601 32.809 32.500 -0.486 0.000 1.066 145 K HN 0.719 nan 8.250 nan 0.000 0.450 146 H N 3.664 122.616 119.070 -0.196 0.000 2.954 146 H HA 0.153 4.709 4.556 0.000 0.000 0.361 146 H C -0.220 174.906 175.328 -0.336 0.000 1.122 146 H CA -0.706 55.125 56.048 -0.362 0.000 1.217 146 H CB 0.753 30.156 29.762 -0.599 0.000 1.776 146 H HN 0.648 nan 8.280 nan 0.000 0.533 147 Y N 1.399 121.745 120.300 0.076 0.000 2.698 147 Y HA -0.380 4.170 4.550 0.000 0.000 0.481 147 Y C 2.040 177.905 175.900 -0.058 0.000 1.043 147 Y CA 1.963 60.076 58.100 0.022 0.000 3.048 147 Y CB -1.775 36.707 38.460 0.036 0.000 1.026 147 Y HN 0.832 nan 8.280 nan 0.000 0.592 148 G N -0.309 108.518 108.800 0.045 0.000 3.441 148 G HA2 0.485 4.445 3.960 0.000 0.000 0.263 148 G HA3 0.485 4.445 3.960 0.000 0.000 0.263 148 G C -0.477 174.347 174.900 -0.127 0.000 1.014 148 G CA 0.774 45.841 45.100 -0.056 0.000 0.833 148 G HN 0.635 nan 8.290 nan 0.000 0.514 149 V N -1.004 118.812 119.914 -0.163 0.000 3.298 149 V HA 0.353 4.473 4.120 0.000 0.000 0.276 149 V C -1.681 174.302 176.094 -0.185 0.000 1.699 149 V CA -1.451 60.725 62.300 -0.206 0.000 1.039 149 V CB 1.162 32.918 31.823 -0.111 0.000 1.243 149 V HN 0.146 nan 8.190 nan 0.000 0.472 150 Y N 2.930 123.174 120.300 -0.093 0.000 2.442 150 Y HA 0.606 5.156 4.550 0.000 0.000 0.330 150 Y C 0.878 176.765 175.900 -0.022 0.000 1.129 150 Y CA 0.912 58.946 58.100 -0.110 0.000 1.365 150 Y CB 1.009 39.417 38.460 -0.087 0.000 1.233 150 Y HN 0.746 nan 8.280 nan 0.000 0.529 151 S N 1.121 116.967 115.700 0.242 0.000 2.596 151 S HA 0.618 5.088 4.470 0.000 0.000 0.270 151 S C -0.483 174.252 174.600 0.226 0.000 1.155 151 S CA -1.309 57.017 58.200 0.211 0.000 0.827 151 S CB 0.485 63.771 63.200 0.144 0.000 1.130 151 S HN 0.960 nan 8.310 nan 0.000 0.467 152 C N 0.273 119.634 119.300 0.102 0.000 2.563 152 C HA 0.614 5.075 4.460 0.000 0.000 0.358 152 C C 1.750 176.729 174.990 -0.019 0.000 1.336 152 C CA -0.066 58.987 59.018 0.059 0.000 2.454 152 C CB -0.312 27.448 27.740 0.033 0.000 2.448 152 C HN 1.080 nan 8.230 nan 0.000 0.670 153 E N 0.542 120.724 120.200 -0.030 0.000 2.347 153 E HA 0.102 4.452 4.350 0.000 0.000 0.196 153 E C 2.077 178.666 176.600 -0.018 0.000 1.008 153 E CA 1.408 57.761 56.400 -0.078 0.000 0.852 153 E CB -0.318 29.360 29.700 -0.036 0.000 0.783 153 E HN 0.969 nan 8.360 nan 0.000 0.505 154 G N -0.415 108.395 108.800 0.017 0.000 2.425 154 G HA2 -0.228 3.732 3.960 0.000 0.000 0.213 154 G HA3 -0.228 3.732 3.960 0.000 0.000 0.213 154 G C 1.631 176.603 174.900 0.121 0.000 1.201 154 G CA 0.780 45.912 45.100 0.052 0.000 0.799 154 G HN 0.386 nan 8.290 nan 0.000 0.534 155 C N 0.469 119.832 119.300 0.104 0.000 2.448 155 C HA 0.155 4.615 4.460 0.000 0.000 0.280 155 C C 2.610 177.745 174.990 0.241 0.000 1.398 155 C CA 0.675 59.820 59.018 0.211 0.000 1.774 155 C CB -0.524 27.296 27.740 0.134 0.000 1.888 155 C HN 0.550 nan 8.230 nan 0.000 0.519 156 K N 1.592 122.021 120.400 0.048 0.000 1.973 156 K HA -0.099 4.222 4.320 0.000 0.000 0.210 156 K C 2.241 178.897 176.600 0.093 0.000 1.045 156 K CA 2.016 58.236 56.287 -0.111 0.000 0.937 156 K CB -0.780 31.444 32.500 -0.461 0.000 0.721 156 K HN 0.420 nan 8.250 nan 0.000 0.438 157 G N 0.943 109.792 108.800 0.082 0.000 2.476 157 G HA2 -0.311 3.649 3.960 0.000 0.000 0.218 157 G HA3 -0.311 3.649 3.960 0.000 0.000 0.218 157 G C 1.414 176.434 174.900 0.201 0.000 1.164 157 G CA 0.925 46.100 45.100 0.125 0.000 0.768 157 G HN 0.439 nan 8.290 nan 0.000 0.560 158 F N 0.509 120.533 119.950 0.124 0.000 2.091 158 F HA -0.073 4.455 4.527 0.000 0.000 0.299 158 F C 2.131 178.072 175.800 0.236 0.000 1.103 158 F CA 1.706 59.800 58.000 0.156 0.000 1.228 158 F CB -0.351 38.739 39.000 0.151 0.000 0.984 158 F HN 0.135 nan 8.300 nan 0.000 0.477 159 F N 0.984 121.028 119.950 0.156 0.000 2.367 159 F HA -0.009 4.519 4.527 0.000 0.000 0.298 159 F C 2.461 178.361 175.800 0.166 0.000 1.094 159 F CA 1.239 59.337 58.000 0.164 0.000 1.409 159 F CB -0.495 38.736 39.000 0.384 0.000 1.064 159 F HN -0.070 nan 8.300 nan 0.000 0.528 160 K N 0.665 121.293 120.400 0.381 0.000 2.097 160 K HA -0.171 4.150 4.320 0.000 0.000 0.206 160 K C 1.987 178.584 176.600 -0.005 0.000 1.049 160 K CA 1.442 57.889 56.287 0.267 0.000 0.933 160 K CB -0.095 32.571 32.500 0.277 0.000 0.717 160 K HN 0.269 nan 8.250 nan 0.000 0.442 161 R N 0.032 120.492 120.500 -0.067 0.000 2.066 161 R HA 0.015 4.355 4.340 0.000 0.000 0.224 161 R C 2.486 178.621 176.300 -0.275 0.000 1.122 161 R CA 1.425 57.442 56.100 -0.138 0.000 0.974 161 R CB -0.654 29.586 30.300 -0.100 0.000 0.871 161 R HN 0.169 nan 8.270 nan 0.000 0.435 162 T N 1.544 115.833 114.554 -0.442 0.000 2.505 162 T HA -0.187 4.163 4.350 0.000 0.000 0.259 162 T C 2.041 176.383 174.700 -0.598 0.000 1.158 162 T CA 2.045 63.761 62.100 -0.640 0.000 1.190 162 T CB -0.425 67.878 68.868 -0.942 0.000 0.864 162 T HN -0.021 nan 8.240 nan 0.000 0.413 163 V N 1.517 121.053 119.914 -0.630 0.000 2.469 163 V HA -0.204 3.917 4.120 0.000 0.000 0.251 163 V C 2.534 178.445 176.094 -0.306 0.000 1.064 163 V CA 1.665 63.693 62.300 -0.454 0.000 1.066 163 V CB -0.708 30.867 31.823 -0.412 0.000 0.667 163 V HN 0.351 nan 8.190 nan 0.000 0.461 164 R N 0.544 120.884 120.500 -0.267 0.000 2.155 164 R HA -0.041 4.299 4.340 0.000 0.000 0.215 164 R C 1.066 177.257 176.300 -0.182 0.000 1.123 164 R CA 0.938 56.928 56.100 -0.184 0.000 0.882 164 R CB -0.310 29.907 30.300 -0.139 0.000 0.789 164 R HN 0.359 nan 8.270 nan 0.000 0.452 165 K N 2.230 122.526 120.400 -0.174 0.000 2.081 165 K HA 0.037 4.357 4.320 0.000 0.000 0.230 165 K C -0.820 175.642 176.600 -0.230 0.000 1.199 165 K CA -0.010 56.180 56.287 -0.161 0.000 1.130 165 K CB 0.019 32.446 32.500 -0.123 0.000 1.386 165 K HN 0.151 nan 8.250 nan 0.000 0.280 166 D N 1.946 122.196 120.400 -0.251 0.000 2.210 166 D HA 0.358 4.998 4.640 0.000 0.000 0.249 166 D C -0.218 175.907 176.300 -0.291 0.000 1.062 166 D CA -0.226 53.572 54.000 -0.337 0.000 0.891 166 D CB 1.091 41.685 40.800 -0.344 0.000 1.186 166 D HN 0.217 nan 8.370 nan 0.000 0.432 167 L N 0.755 121.745 121.223 -0.389 0.000 3.060 167 L HA 0.526 4.866 4.340 0.000 0.000 0.235 167 L C -0.731 175.917 176.870 -0.370 0.000 1.868 167 L CA -0.417 54.241 54.840 -0.303 0.000 1.901 167 L CB 1.884 43.791 42.059 -0.254 0.000 2.022 167 L HN 0.290 nan 8.230 nan 0.000 0.554 168 T N 0.041 114.418 114.554 -0.296 0.000 3.066 168 T HA 0.425 4.775 4.350 0.000 0.000 0.318 168 T C -1.247 173.415 174.700 -0.064 0.000 0.979 168 T CA -0.386 61.596 62.100 -0.198 0.000 1.025 168 T CB 0.540 69.379 68.868 -0.048 0.000 1.002 168 T HN 0.121 nan 8.240 nan 0.000 0.453 169 Y N 2.283 122.630 120.300 0.078 0.000 2.357 169 Y HA 0.505 5.055 4.550 0.000 0.000 0.340 169 Y C 1.498 177.582 175.900 0.307 0.000 1.260 169 Y CA -0.727 57.478 58.100 0.174 0.000 1.425 169 Y CB 0.554 39.147 38.460 0.221 0.000 1.326 169 Y HN 0.633 nan 8.280 nan 0.000 0.580 170 T N -1.686 113.125 114.554 0.428 0.000 3.109 170 T HA 0.314 4.664 4.350 0.000 0.000 0.311 170 T C -0.809 173.947 174.700 0.094 0.000 1.011 170 T CA -0.956 61.276 62.100 0.219 0.000 1.026 170 T CB 0.356 69.289 68.868 0.108 0.000 1.047 170 T HN 0.865 nan 8.240 nan 0.000 0.448 171 C N 3.484 122.682 119.300 -0.171 0.000 2.662 171 C HA 0.318 4.778 4.460 0.000 0.000 0.420 171 C C 1.979 176.919 174.990 -0.083 0.000 1.314 171 C CA -0.295 58.649 59.018 -0.124 0.000 1.963 171 C CB -0.490 27.056 27.740 -0.323 0.000 2.686 171 C HN 1.054 nan 8.230 nan 0.000 0.609 172 R N 1.890 122.374 120.500 -0.026 0.000 2.275 172 R HA 0.059 4.399 4.340 0.000 0.000 0.199 172 R C 0.643 176.923 176.300 -0.033 0.000 0.989 172 R CA 0.762 56.850 56.100 -0.021 0.000 1.016 172 R CB 0.156 30.455 30.300 -0.002 0.000 0.918 172 R HN 0.791 nan 8.270 nan 0.000 0.473 173 D N 0.176 120.550 120.400 -0.042 0.000 3.435 173 D HA 0.062 4.702 4.640 0.000 0.000 0.209 173 D C -0.114 176.153 176.300 -0.055 0.000 1.157 173 D CA -0.071 53.907 54.000 -0.036 0.000 1.322 173 D CB 0.018 40.809 40.800 -0.015 0.000 0.924 173 D HN 0.124 nan 8.370 nan 0.000 0.180 174 N N -0.161 118.515 118.700 -0.040 0.000 2.651 174 N HA 0.141 4.881 4.740 0.000 0.000 0.277 174 N C -1.031 174.474 175.510 -0.007 0.000 1.787 174 N CA -0.407 52.619 53.050 -0.040 0.000 0.818 174 N CB 0.948 39.422 38.487 -0.020 0.000 1.316 174 N HN -0.066 nan 8.380 nan 0.000 0.503 175 K N 1.514 121.914 120.400 0.001 0.000 3.834 175 K HA -0.243 4.077 4.320 0.000 0.000 0.276 175 K C -0.514 176.135 176.600 0.081 0.000 0.850 175 K CA 1.536 57.889 56.287 0.109 0.000 0.704 175 K CB -1.227 31.398 32.500 0.209 0.000 1.644 175 K HN 0.740 nan 8.250 nan 0.000 0.440 176 D N -1.583 118.851 120.400 0.057 0.000 2.448 176 D HA 0.051 4.691 4.640 0.000 0.000 0.256 176 D C 0.015 176.337 176.300 0.036 0.000 1.108 176 D CA 0.175 54.199 54.000 0.039 0.000 0.848 176 D CB -0.849 39.965 40.800 0.022 0.000 1.281 176 D HN 0.279 nan 8.370 nan 0.000 0.509 177 C N 3.343 122.668 119.300 0.042 0.000 2.250 177 C HA 0.025 4.485 4.460 0.000 0.000 0.405 177 C C 0.830 175.835 174.990 0.025 0.000 1.516 177 C CA -0.892 58.144 59.018 0.031 0.000 1.412 177 C CB -1.554 26.210 27.740 0.040 0.000 2.534 177 C HN 0.304 nan 8.230 nan 0.000 0.621 178 L N 6.067 127.297 121.223 0.012 0.000 2.530 178 L HA 0.203 4.543 4.340 0.000 0.000 0.273 178 L C 0.219 177.086 176.870 -0.005 0.000 1.141 178 L CA 0.344 55.187 54.840 0.006 0.000 0.905 178 L CB -0.235 41.825 42.059 0.002 0.000 1.202 178 L HN 0.515 nan 8.230 nan 0.000 0.473 179 I N 5.161 125.727 120.570 -0.006 0.000 2.363 179 I HA 0.135 4.305 4.170 0.000 0.000 0.292 179 I C 0.219 176.323 176.117 -0.022 0.000 1.075 179 I CA -0.143 61.143 61.300 -0.023 0.000 1.333 179 I CB 0.281 38.266 38.000 -0.025 0.000 1.415 179 I HN 0.562 nan 8.210 nan 0.000 0.502 180 D N 3.861 124.244 120.400 -0.028 0.000 2.610 180 D HA 0.303 4.944 4.640 0.000 0.000 0.271 180 D C 0.722 177.004 176.300 -0.030 0.000 1.174 180 D CA -0.900 53.086 54.000 -0.023 0.000 0.949 180 D CB 1.457 42.248 40.800 -0.016 0.000 1.430 180 D HN 0.207 nan 8.370 nan 0.000 0.467 181 K N -0.320 120.065 120.400 -0.024 0.000 2.059 181 K HA -0.246 4.074 4.320 0.000 0.000 0.212 181 K C 1.856 178.439 176.600 -0.028 0.000 1.050 181 K CA 1.532 57.804 56.287 -0.025 0.000 0.927 181 K CB -0.007 32.483 32.500 -0.017 0.000 0.714 181 K HN 0.352 nan 8.250 nan 0.000 0.447 182 R N -0.358 120.128 120.500 -0.024 0.000 2.275 182 R HA 0.018 4.358 4.340 0.000 0.000 0.199 182 R C 1.068 177.351 176.300 -0.028 0.000 0.989 182 R CA 0.977 57.063 56.100 -0.023 0.000 1.016 182 R CB 0.334 30.624 30.300 -0.017 0.000 0.918 182 R HN 0.207 nan 8.270 nan 0.000 0.473 183 Q N -1.260 118.520 119.800 -0.034 0.000 2.164 183 Q HA 0.133 4.473 4.340 0.000 0.000 0.226 183 Q C 1.117 177.081 176.000 -0.060 0.000 0.813 183 Q CA -0.024 55.756 55.803 -0.039 0.000 0.978 183 Q CB 0.607 29.328 28.738 -0.028 0.000 1.149 183 Q HN 0.317 nan 8.270 nan 0.000 0.489 184 R N -0.283 120.171 120.500 -0.077 0.000 2.139 184 R HA -0.109 4.231 4.340 0.000 0.000 0.243 184 R C 0.669 176.853 176.300 -0.192 0.000 1.145 184 R CA 2.023 58.046 56.100 -0.127 0.000 0.976 184 R CB -0.452 29.769 30.300 -0.131 0.000 0.866 184 R HN 0.156 nan 8.270 nan 0.000 0.449 185 N N -0.268 118.340 118.700 -0.153 0.000 2.467 185 N HA 0.048 4.788 4.740 0.000 0.000 0.184 185 N C 1.240 176.678 175.510 -0.121 0.000 1.106 185 N CA -0.141 52.811 53.050 -0.163 0.000 0.892 185 N CB 0.206 38.632 38.487 -0.101 0.000 0.969 185 N HN 0.131 nan 8.380 nan 0.000 0.454 186 R N 0.134 120.579 120.500 -0.091 0.000 2.075 186 R HA 0.028 4.368 4.340 0.000 0.000 0.232 186 R C 0.336 176.604 176.300 -0.053 0.000 1.126 186 R CA 0.503 56.569 56.100 -0.057 0.000 0.963 186 R CB -0.867 29.410 30.300 -0.038 0.000 0.858 186 R HN 0.193 nan 8.270 nan 0.000 0.435 187 C N 0.934 120.193 119.300 -0.068 0.000 2.381 187 C HA 0.326 4.786 4.460 0.000 0.000 0.328 187 C C 1.232 176.168 174.990 -0.089 0.000 1.190 187 C CA -0.700 58.297 59.018 -0.034 0.000 1.369 187 C CB 1.098 28.858 27.740 0.032 0.000 2.029 187 C HN 0.453 nan 8.230 nan 0.000 0.448 188 Q N 2.476 122.186 119.800 -0.150 0.000 2.245 188 Q HA -0.082 4.258 4.340 0.000 0.000 0.201 188 Q C 1.127 177.096 176.000 -0.051 0.000 0.955 188 Q CA 1.289 56.881 55.803 -0.351 0.000 0.870 188 Q CB 0.213 28.350 28.738 -1.002 0.000 0.945 188 Q HN 0.955 nan 8.270 nan 0.000 0.461 189 Y N 0.777 121.116 120.300 0.065 0.000 2.060 189 Y HA -0.331 4.219 4.550 0.000 0.000 0.276 189 Y C 2.315 178.363 175.900 0.247 0.000 1.127 189 Y CA 1.679 59.947 58.100 0.279 0.000 1.104 189 Y CB -0.598 37.981 38.460 0.198 0.000 0.983 189 Y HN 0.083 nan 8.280 nan 0.000 0.483 190 C N 0.988 120.523 119.300 0.392 0.000 2.401 190 C HA -0.226 4.234 4.460 0.000 0.000 0.276 190 C C 2.805 177.858 174.990 0.105 0.000 1.233 190 C CA 1.698 60.854 59.018 0.231 0.000 1.753 190 C CB -1.468 26.389 27.740 0.195 0.000 2.029 190 C HN 0.593 nan 8.230 nan 0.000 0.478 191 R N -0.899 119.647 120.500 0.078 0.000 2.096 191 R HA -0.165 4.175 4.340 0.000 0.000 0.235 191 R C 2.279 178.766 176.300 0.312 0.000 1.127 191 R CA 1.722 57.849 56.100 0.046 0.000 0.968 191 R CB -0.473 29.658 30.300 -0.282 0.000 0.861 191 R HN 0.656 nan 8.270 nan 0.000 0.440 192 Y N 1.248 121.756 120.300 0.346 0.000 2.130 192 Y HA -0.171 4.379 4.550 0.000 0.000 0.287 192 Y C 2.294 178.323 175.900 0.215 0.000 1.124 192 Y CA 1.404 59.776 58.100 0.453 0.000 1.118 192 Y CB -0.348 38.398 38.460 0.476 0.000 0.994 192 Y HN 0.034 nan 8.280 nan 0.000 0.497 193 Q N 0.793 120.507 119.800 -0.144 0.000 2.112 193 Q HA -0.232 4.108 4.340 0.000 0.000 0.206 193 Q C 2.272 178.191 176.000 -0.135 0.000 0.987 193 Q CA 1.653 57.288 55.803 -0.281 0.000 0.858 193 Q CB -0.489 28.053 28.738 -0.326 0.000 0.905 193 Q HN 0.392 nan 8.270 nan 0.000 0.420 194 K N 0.179 120.561 120.400 -0.030 0.000 2.152 194 K HA -0.114 4.206 4.320 0.000 0.000 0.206 194 K C 2.107 178.700 176.600 -0.013 0.000 1.048 194 K CA 0.797 57.083 56.287 -0.002 0.000 0.933 194 K CB -0.180 32.337 32.500 0.028 0.000 0.721 194 K HN 0.254 nan 8.250 nan 0.000 0.447 195 C N 0.557 119.872 119.300 0.025 0.000 2.455 195 C HA -0.166 4.294 4.460 0.000 0.000 0.281 195 C C 2.615 177.500 174.990 -0.175 0.000 1.237 195 C CA 1.069 60.068 59.018 -0.033 0.000 1.726 195 C CB -1.029 26.838 27.740 0.212 0.000 2.068 195 C HN 0.568 nan 8.230 nan 0.000 0.466 196 L N 1.554 122.678 121.223 -0.165 0.000 2.201 196 L HA 0.124 4.464 4.340 0.000 0.000 0.212 196 L C 2.284 179.088 176.870 -0.109 0.000 1.105 196 L CA 2.183 56.937 54.840 -0.143 0.000 0.775 196 L CB -1.512 40.444 42.059 -0.170 0.000 0.913 196 L HN 0.195 nan 8.230 nan 0.000 0.440 197 A N 0.170 122.930 122.820 -0.100 0.000 1.855 197 A HA -0.036 4.284 4.320 0.000 0.000 0.215 197 A C 2.114 179.668 177.584 -0.050 0.000 1.191 197 A CA 1.875 53.875 52.037 -0.061 0.000 0.613 197 A CB -0.526 18.448 19.000 -0.044 0.000 0.829 197 A HN 0.439 nan 8.150 nan 0.000 0.442 198 M N -0.243 119.323 119.600 -0.056 0.000 2.633 198 M HA 0.192 4.672 4.480 0.000 0.000 0.226 198 M C 0.864 177.125 176.300 -0.064 0.000 1.137 198 M CA 0.620 55.892 55.300 -0.047 0.000 1.020 198 M CB -1.511 31.068 32.600 -0.036 0.000 1.675 198 M HN 0.696 nan 8.290 nan 0.000 0.500 199 G N 1.835 110.587 108.800 -0.080 0.000 3.402 199 G HA2 -0.114 3.846 3.960 0.000 0.000 0.686 199 G HA3 -0.114 3.846 3.960 0.000 0.000 0.686 199 G C -0.907 173.912 174.900 -0.134 0.000 0.983 199 G CA -0.112 44.937 45.100 -0.086 0.000 0.821 199 G HN 0.438 nan 8.290 nan 0.000 0.500 200 M N 0.000 119.512 119.600 -0.146 0.000 2.572 200 M HA 0.000 4.480 4.480 0.000 0.000 0.227 200 M CA 0.000 55.163 55.300 -0.229 0.000 0.988 200 M CB 0.000 32.210 32.600 -0.649 0.000 1.302 200 M HN 0.000 nan 8.290 nan 0.000 0.411