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 1lq1_1_B DATA FIRST_RESID 152 DATA SEQUENCE NLDASITSII HEIGVPAHIK GYLYLREAIS MVYNDIELLG SITKVLYPDI DATA SEQUENCE AKKFNTTASR VERAIRHAIE VAWSRGNIDS ISSLFXXXXX XXXAKPTNSE DATA SEQUENCE FIAMVADKLR L 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 152 N HA 0.000 nan 4.740 nan 0.000 0.220 152 N C 0.000 175.493 175.510 -0.029 0.000 1.280 152 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 152 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 153 L N 2.955 124.162 121.223 -0.026 0.000 1.933 153 L HA -0.082 4.258 4.340 0.000 0.000 0.220 153 L C 1.447 178.290 176.870 -0.046 0.000 1.078 153 L CA 2.161 56.972 54.840 -0.048 0.000 0.773 153 L CB -0.542 41.509 42.059 -0.014 0.000 0.890 153 L HN 0.141 nan 8.230 nan 0.000 0.434 154 D N -0.644 119.747 120.400 -0.015 0.000 2.309 154 D HA -0.110 4.530 4.640 0.000 0.000 0.212 154 D C 1.858 178.156 176.300 -0.004 0.000 0.968 154 D CA 1.221 55.219 54.000 -0.003 0.000 0.882 154 D CB 0.150 40.962 40.800 0.019 0.000 0.918 154 D HN 0.552 nan 8.370 nan 0.000 0.503 155 A N 0.264 123.079 122.820 -0.008 0.000 2.081 155 A HA -0.010 4.310 4.320 0.000 0.000 0.214 155 A C 2.264 179.842 177.584 -0.010 0.000 1.158 155 A CA 0.794 52.830 52.037 -0.002 0.000 0.724 155 A CB 0.081 19.081 19.000 -0.001 0.000 0.826 155 A HN 0.132 nan 8.150 nan 0.000 0.463 156 S N 0.702 116.383 115.700 -0.032 0.000 2.311 156 S HA -0.099 4.371 4.470 0.000 0.000 0.209 156 S C 2.101 176.681 174.600 -0.035 0.000 1.029 156 S CA 1.183 59.358 58.200 -0.042 0.000 0.968 156 S CB -0.483 62.666 63.200 -0.085 0.000 0.946 156 S HN 0.730 nan 8.310 nan 0.000 0.450 157 I N 1.759 122.292 120.570 -0.062 0.000 2.367 157 I HA -0.152 4.018 4.170 0.000 0.000 0.256 157 I C 1.828 177.938 176.117 -0.012 0.000 1.132 157 I CA 1.910 63.183 61.300 -0.044 0.000 1.397 157 I CB -2.554 35.410 38.000 -0.060 0.000 1.074 157 I HN 0.290 nan 8.210 nan 0.000 0.435 158 T N 2.436 116.984 114.554 -0.009 0.000 2.639 158 T HA -0.145 4.205 4.350 0.000 0.000 0.261 158 T C 2.124 176.890 174.700 0.110 0.000 1.053 158 T CA 2.651 64.768 62.100 0.028 0.000 1.158 158 T CB -0.790 68.106 68.868 0.047 0.000 0.863 158 T HN 0.715 nan 8.240 nan 0.000 0.413 159 S N 1.938 117.689 115.700 0.086 0.000 2.440 159 S HA -0.117 4.353 4.470 0.000 0.000 0.240 159 S C 2.010 176.716 174.600 0.176 0.000 1.014 159 S CA 0.789 59.072 58.200 0.137 0.000 0.980 159 S CB -0.784 62.467 63.200 0.084 0.000 0.775 159 S HN 0.342 nan 8.310 nan 0.000 0.499 160 I N 3.359 124.001 120.570 0.120 0.000 2.162 160 I HA -0.058 4.112 4.170 0.000 0.000 0.238 160 I C 2.605 178.824 176.117 0.169 0.000 1.076 160 I CA 1.061 62.431 61.300 0.117 0.000 1.353 160 I CB -1.598 36.444 38.000 0.069 0.000 1.063 160 I HN 0.444 nan 8.210 nan 0.000 0.408 161 I N -1.184 119.496 120.570 0.183 0.000 2.756 161 I HA -0.219 3.951 4.170 0.000 0.000 0.262 161 I C 2.588 178.879 176.117 0.291 0.000 1.225 161 I CA 1.351 62.795 61.300 0.241 0.000 1.472 161 I CB -0.857 37.261 38.000 0.197 0.000 1.094 161 I HN 0.153 nan 8.210 nan 0.000 0.454 162 H N 2.024 121.199 119.070 0.175 0.000 2.260 162 H HA -0.053 4.503 4.556 0.000 0.000 0.304 162 H C 1.995 177.386 175.328 0.106 0.000 1.059 162 H CA 2.082 58.225 56.048 0.159 0.000 1.305 162 H CB -0.187 29.656 29.762 0.136 0.000 1.388 162 H HN 0.300 nan 8.280 nan 0.000 0.496 163 E N -0.267 119.957 120.200 0.041 0.000 2.333 163 E HA -0.140 4.210 4.350 0.000 0.000 0.200 163 E C 1.582 178.152 176.600 -0.050 0.000 1.010 163 E CA 0.749 57.115 56.400 -0.056 0.000 0.841 163 E CB 0.067 29.782 29.700 0.024 0.000 0.757 163 E HN 0.482 nan 8.360 nan 0.000 0.508 164 I N -0.804 119.778 120.570 0.020 0.000 3.226 164 I HA 0.043 4.213 4.170 0.000 0.000 0.277 164 I C 1.497 177.620 176.117 0.010 0.000 1.243 164 I CA 0.862 62.163 61.300 0.001 0.000 1.459 164 I CB -0.299 37.766 38.000 0.108 0.000 1.093 164 I HN 0.162 nan 8.210 nan 0.000 0.453 165 G N 1.236 110.051 108.800 0.025 0.000 2.173 165 G HA2 -0.156 3.804 3.960 0.000 0.000 0.174 165 G HA3 -0.156 3.804 3.960 0.000 0.000 0.174 165 G C 0.021 174.988 174.900 0.111 0.000 1.025 165 G CA -0.207 44.910 45.100 0.027 0.000 0.706 165 G HN 0.090 nan 8.290 nan 0.000 0.499 166 V N 2.867 122.895 119.914 0.190 0.000 2.304 166 V HA 0.355 4.476 4.120 0.000 0.000 0.262 166 V C -1.072 175.171 176.094 0.249 0.000 1.061 166 V CA -1.445 60.994 62.300 0.232 0.000 0.872 166 V CB 0.942 32.950 31.823 0.308 0.000 1.077 166 V HN 0.347 nan 8.190 nan 0.000 0.480 167 P HA 0.018 nan 4.420 nan 0.000 0.264 167 P C 0.708 177.966 177.300 -0.071 0.000 1.183 167 P CA 0.134 63.313 63.100 0.131 0.000 0.763 167 P CB 1.228 33.093 31.700 0.274 0.000 0.807 168 A N 3.486 126.124 122.820 -0.304 0.000 2.121 168 A HA -0.175 4.145 4.320 0.000 0.000 0.218 168 A C 1.712 179.012 177.584 -0.473 0.000 1.154 168 A CA 1.146 52.580 52.037 -1.004 0.000 0.679 168 A CB -1.260 17.256 19.000 -0.806 0.000 0.795 168 A HN 0.778 nan 8.150 nan 0.000 0.458 169 H N -0.295 118.612 119.070 -0.271 0.000 2.539 169 H HA 0.244 4.800 4.556 0.000 0.000 0.269 169 H C 0.564 175.829 175.328 -0.106 0.000 0.980 169 H CA 0.076 56.033 56.048 -0.151 0.000 1.152 169 H CB -1.008 28.694 29.762 -0.100 0.000 1.407 169 H HN 0.580 nan 8.280 nan 0.000 0.564 170 I N -1.007 119.226 120.570 -0.562 0.000 2.428 170 I HA 0.239 4.409 4.170 0.000 0.000 0.296 170 I C 0.889 176.826 176.117 -0.300 0.000 0.985 170 I CA -1.012 60.029 61.300 -0.431 0.000 1.260 170 I CB 1.832 39.602 38.000 -0.384 0.000 1.389 170 I HN -0.261 nan 8.210 nan 0.000 0.484 171 K N 3.932 124.112 120.400 -0.367 0.000 2.113 171 K HA -0.130 4.190 4.320 0.000 0.000 0.208 171 K C 1.911 177.918 176.600 -0.989 0.000 1.047 171 K CA 1.748 57.638 56.287 -0.661 0.000 0.928 171 K CB -0.445 31.711 32.500 -0.574 0.000 0.716 171 K HN 1.002 nan 8.250 nan 0.000 0.446 172 G N 0.573 109.055 108.800 -0.530 0.000 2.448 172 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 172 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 172 G C 1.325 176.093 174.900 -0.220 0.000 1.127 172 G CA 0.606 45.498 45.100 -0.346 0.000 0.766 172 G HN 0.363 nan 8.290 nan 0.000 0.552 173 Y N 0.576 120.707 120.300 -0.282 0.000 2.145 173 Y HA -0.067 4.483 4.550 0.000 0.000 0.286 173 Y C 2.466 178.281 175.900 -0.141 0.000 1.145 173 Y CA 1.288 59.301 58.100 -0.144 0.000 1.148 173 Y CB -0.224 38.172 38.460 -0.107 0.000 0.981 173 Y HN 0.098 nan 8.280 nan 0.000 0.507 174 L N -0.334 120.792 121.223 -0.162 0.000 2.056 174 L HA -0.227 4.113 4.340 0.000 0.000 0.207 174 L C 2.315 179.047 176.870 -0.230 0.000 1.078 174 L CA 1.790 56.505 54.840 -0.208 0.000 0.749 174 L CB -1.297 40.622 42.059 -0.234 0.000 0.901 174 L HN 0.390 nan 8.230 nan 0.000 0.433 175 Y N -1.374 118.671 120.300 -0.425 0.000 2.181 175 Y HA -0.278 4.272 4.550 0.000 0.000 0.288 175 Y C 2.446 178.249 175.900 -0.161 0.000 1.146 175 Y CA 0.371 58.254 58.100 -0.361 0.000 1.164 175 Y CB -0.253 38.020 38.460 -0.311 0.000 0.982 175 Y HN 0.132 nan 8.280 nan 0.000 0.515 176 L N 0.011 121.243 121.223 0.015 0.000 2.017 176 L HA -0.225 4.115 4.340 0.000 0.000 0.208 176 L C 2.595 179.473 176.870 0.014 0.000 1.073 176 L CA 1.268 56.132 54.840 0.040 0.000 0.745 176 L CB -0.465 41.619 42.059 0.043 0.000 0.894 176 L HN 0.135 nan 8.230 nan 0.000 0.432 177 R N -0.398 120.046 120.500 -0.094 0.000 2.293 177 R HA -0.171 4.169 4.340 0.000 0.000 0.219 177 R C 1.984 178.299 176.300 0.026 0.000 1.091 177 R CA 1.015 57.063 56.100 -0.086 0.000 1.004 177 R CB 0.126 30.302 30.300 -0.207 0.000 0.865 177 R HN 0.282 nan 8.270 nan 0.000 0.469 178 E N -0.635 119.613 120.200 0.081 0.000 2.290 178 E HA 0.102 4.452 4.350 0.000 0.000 0.199 178 E C 1.551 178.231 176.600 0.133 0.000 0.912 178 E CA 0.805 57.297 56.400 0.153 0.000 0.924 178 E CB 0.323 30.196 29.700 0.289 0.000 0.901 178 E HN 0.350 nan 8.360 nan 0.000 0.487 179 A N 0.981 123.875 122.820 0.124 0.000 1.969 179 A HA -0.075 4.245 4.320 0.000 0.000 0.218 179 A C 2.227 179.890 177.584 0.132 0.000 1.169 179 A CA 0.921 53.041 52.037 0.139 0.000 0.635 179 A CB -0.445 18.651 19.000 0.161 0.000 0.810 179 A HN 0.200 nan 8.150 nan 0.000 0.445 180 I N -1.194 119.446 120.570 0.117 0.000 2.333 180 I HA -0.118 4.052 4.170 0.000 0.000 0.246 180 I C 2.564 178.745 176.117 0.106 0.000 1.106 180 I CA 1.295 62.661 61.300 0.110 0.000 1.411 180 I CB -0.081 37.968 38.000 0.081 0.000 1.082 180 I HN 0.347 nan 8.210 nan 0.000 0.420 181 S N 0.025 115.775 115.700 0.082 0.000 2.555 181 S HA -0.086 4.385 4.470 0.000 0.000 0.230 181 S C 1.705 176.389 174.600 0.139 0.000 0.978 181 S CA 0.945 59.197 58.200 0.087 0.000 0.934 181 S CB -0.045 63.191 63.200 0.060 0.000 0.766 181 S HN 0.253 nan 8.310 nan 0.000 0.533 182 M N -0.062 119.619 119.600 0.134 0.000 2.653 182 M HA 0.395 4.875 4.480 0.000 0.000 0.259 182 M C 1.313 177.683 176.300 0.116 0.000 1.244 182 M CA 0.681 56.052 55.300 0.118 0.000 1.163 182 M CB 0.236 32.898 32.600 0.102 0.000 1.309 182 M HN 0.103 nan 8.290 nan 0.000 0.509 183 V N 0.072 120.064 119.914 0.130 0.000 3.510 183 V HA -0.156 3.965 4.120 0.000 0.000 0.270 183 V C 1.525 177.708 176.094 0.148 0.000 1.201 183 V CA 1.018 63.386 62.300 0.113 0.000 1.166 183 V CB -1.269 30.623 31.823 0.115 0.000 0.825 183 V HN 0.483 nan 8.190 nan 0.000 0.484 184 Y N 1.249 121.565 120.300 0.027 0.000 2.436 184 Y HA 0.125 4.675 4.550 0.000 0.000 0.288 184 Y C 2.089 177.998 175.900 0.014 0.000 1.112 184 Y CA 0.813 58.924 58.100 0.018 0.000 1.220 184 Y CB 0.325 38.797 38.460 0.019 0.000 1.073 184 Y HN 0.315 nan 8.280 nan 0.000 0.552 185 N N -0.277 118.455 118.700 0.053 0.000 2.336 185 N HA 0.004 4.744 4.740 0.000 0.000 0.189 185 N C -0.672 174.819 175.510 -0.031 0.000 1.113 185 N CA 0.666 53.706 53.050 -0.017 0.000 0.858 185 N CB 0.592 39.106 38.487 0.046 0.000 0.970 185 N HN 0.255 nan 8.380 nan 0.000 0.471 186 D N 0.888 121.277 120.400 -0.019 0.000 2.474 186 D HA 0.031 4.671 4.640 0.000 0.000 0.234 186 D C 0.730 177.023 176.300 -0.012 0.000 1.323 186 D CA -0.384 53.605 54.000 -0.019 0.000 0.915 186 D CB 0.447 41.245 40.800 -0.002 0.000 1.487 186 D HN -0.220 nan 8.370 nan 0.000 0.524 187 I N 2.219 122.771 120.570 -0.030 0.000 2.315 187 I HA -0.217 3.953 4.170 0.000 0.000 0.251 187 I C 1.386 177.498 176.117 -0.008 0.000 1.125 187 I CA 1.705 62.996 61.300 -0.016 0.000 1.392 187 I CB -0.019 37.962 38.000 -0.032 0.000 1.065 187 I HN 0.431 nan 8.210 nan 0.000 0.424 188 E N 0.379 120.570 120.200 -0.014 0.000 2.333 188 E HA -0.192 4.158 4.350 0.000 0.000 0.198 188 E C 2.212 178.802 176.600 -0.017 0.000 1.007 188 E CA 0.616 57.007 56.400 -0.015 0.000 0.845 188 E CB -0.129 29.561 29.700 -0.017 0.000 0.766 188 E HN 0.541 nan 8.360 nan 0.000 0.507 189 L N 0.591 121.807 121.223 -0.011 0.000 2.261 189 L HA -0.209 4.131 4.340 0.000 0.000 0.216 189 L C 2.252 179.100 176.870 -0.037 0.000 1.114 189 L CA 0.730 55.559 54.840 -0.017 0.000 0.777 189 L CB -0.418 41.643 42.059 0.004 0.000 0.910 189 L HN 0.217 nan 8.230 nan 0.000 0.440 190 L N -0.485 120.724 121.223 -0.023 0.000 2.127 190 L HA -0.168 4.172 4.340 0.000 0.000 0.211 190 L C 2.617 179.453 176.870 -0.057 0.000 1.089 190 L CA 1.330 56.151 54.840 -0.032 0.000 0.757 190 L CB -1.024 41.033 42.059 -0.004 0.000 0.899 190 L HN 0.322 nan 8.230 nan 0.000 0.434 191 G N -0.591 108.181 108.800 -0.046 0.000 2.404 191 G HA2 -0.185 3.775 3.960 0.000 0.000 0.214 191 G HA3 -0.185 3.775 3.960 0.000 0.000 0.214 191 G C 0.871 175.729 174.900 -0.070 0.000 1.189 191 G CA 0.619 45.690 45.100 -0.049 0.000 0.789 191 G HN 0.454 nan 8.290 nan 0.000 0.533 192 S N 0.242 115.900 115.700 -0.070 0.000 3.363 192 S HA 0.475 4.945 4.470 0.000 0.000 0.267 192 S C 0.834 175.354 174.600 -0.134 0.000 1.288 192 S CA -0.629 57.522 58.200 -0.082 0.000 0.948 192 S CB 1.026 64.195 63.200 -0.053 0.000 1.397 192 S HN 0.312 nan 8.310 nan 0.000 0.493 193 I N 2.520 122.960 120.570 -0.217 0.000 2.685 193 I HA -0.079 4.091 4.170 0.000 0.000 0.251 193 I C 2.283 178.064 176.117 -0.560 0.000 1.102 193 I CA 0.971 62.005 61.300 -0.442 0.000 1.442 193 I CB -0.017 37.653 38.000 -0.550 0.000 1.194 193 I HN 0.687 nan 8.210 nan 0.000 0.448 194 T N -1.917 112.428 114.554 -0.348 0.000 3.118 194 T HA 0.065 4.416 4.350 0.000 0.000 0.260 194 T C 1.410 176.088 174.700 -0.037 0.000 1.139 194 T CA 0.361 62.380 62.100 -0.136 0.000 1.085 194 T CB -0.035 68.814 68.868 -0.031 0.000 0.934 194 T HN 0.224 nan 8.240 nan 0.000 0.518 195 K N 0.240 120.600 120.400 -0.066 0.000 2.399 195 K HA 0.370 4.690 4.320 0.000 0.000 0.196 195 K C 1.444 178.034 176.600 -0.016 0.000 1.103 195 K CA 0.234 56.506 56.287 -0.025 0.000 0.986 195 K CB 0.597 33.080 32.500 -0.029 0.000 0.952 195 K HN 0.337 nan 8.250 nan 0.000 0.541 196 V N 1.084 120.976 119.914 -0.035 0.000 3.669 196 V HA 0.075 4.195 4.120 0.000 0.000 0.203 196 V C 2.114 178.217 176.094 0.015 0.000 1.149 196 V CA -0.081 62.212 62.300 -0.012 0.000 1.346 196 V CB -0.643 31.168 31.823 -0.021 0.000 1.510 196 V HN -0.017 nan 8.190 nan 0.000 0.506 197 L N -0.562 120.659 121.223 -0.003 0.000 1.997 197 L HA -0.335 4.005 4.340 0.000 0.000 0.227 197 L C 2.566 179.540 176.870 0.173 0.000 1.087 197 L CA 2.544 57.419 54.840 0.058 0.000 0.797 197 L CB -0.460 41.612 42.059 0.021 0.000 0.902 197 L HN 0.459 nan 8.230 nan 0.000 0.441 198 Y N -0.498 119.792 120.300 -0.017 0.000 2.053 198 Y HA -0.277 4.273 4.550 0.000 0.000 0.277 198 Y C 0.042 175.913 175.900 -0.048 0.000 1.159 198 Y CA 1.084 59.159 58.100 -0.042 0.000 1.125 198 Y CB -1.766 36.672 38.460 -0.035 0.000 0.969 198 Y HN 0.324 nan 8.280 nan 0.000 0.492 199 P HA -0.141 nan 4.420 nan 0.000 0.218 199 P C 0.673 178.000 177.300 0.044 0.000 1.148 199 P CA 1.927 65.066 63.100 0.065 0.000 0.822 199 P CB -0.029 31.702 31.700 0.052 0.000 0.784 200 D N -1.111 119.323 120.400 0.058 0.000 2.117 200 D HA -0.102 4.538 4.640 0.000 0.000 0.198 200 D C 1.944 178.283 176.300 0.065 0.000 0.982 200 D CA 0.859 54.889 54.000 0.051 0.000 0.828 200 D CB -0.615 40.218 40.800 0.055 0.000 0.967 200 D HN 0.043 nan 8.370 nan 0.000 0.464 201 I N 1.246 121.859 120.570 0.071 0.000 2.226 201 I HA -0.208 3.962 4.170 0.000 0.000 0.245 201 I C 2.417 178.566 176.117 0.052 0.000 1.100 201 I CA 0.751 62.100 61.300 0.082 0.000 1.374 201 I CB -1.229 36.724 38.000 -0.079 0.000 1.057 201 I HN -0.107 nan 8.210 nan 0.000 0.413 202 A N 0.774 123.562 122.820 -0.053 0.000 1.883 202 A HA -0.284 4.036 4.320 0.000 0.000 0.217 202 A C 2.479 180.074 177.584 0.019 0.000 1.186 202 A CA 2.225 54.225 52.037 -0.062 0.000 0.624 202 A CB -0.625 18.343 19.000 -0.054 0.000 0.822 202 A HN 0.401 nan 8.150 nan 0.000 0.444 203 K N -0.261 120.152 120.400 0.021 0.000 2.002 203 K HA -0.169 4.151 4.320 0.000 0.000 0.209 203 K C 2.150 178.743 176.600 -0.012 0.000 1.048 203 K CA 1.799 58.092 56.287 0.009 0.000 0.930 203 K CB -0.219 32.282 32.500 0.003 0.000 0.714 203 K HN 0.387 nan 8.250 nan 0.000 0.438 204 K N -0.659 119.728 120.400 -0.022 0.000 2.360 204 K HA -0.130 4.190 4.320 0.000 0.000 0.201 204 K C 0.137 176.480 176.600 -0.429 0.000 1.046 204 K CA 1.162 57.333 56.287 -0.193 0.000 0.940 204 K CB 0.074 32.461 32.500 -0.190 0.000 0.748 204 K HN 0.133 nan 8.250 nan 0.000 0.465 205 F N 0.617 120.556 119.950 -0.018 0.000 2.814 205 F HA 0.259 4.786 4.527 0.000 0.000 0.326 205 F C -0.633 175.179 175.800 0.020 0.000 1.159 205 F CA -0.984 57.032 58.000 0.027 0.000 1.234 205 F CB 0.021 39.067 39.000 0.076 0.000 1.016 205 F HN -0.102 nan 8.300 nan 0.000 0.510 206 N N 1.622 120.381 118.700 0.098 0.000 2.620 206 N HA -0.219 4.521 4.740 0.000 0.000 0.293 206 N C -0.142 175.418 175.510 0.084 0.000 1.178 206 N CA 1.374 54.465 53.050 0.069 0.000 0.750 206 N CB -0.450 38.070 38.487 0.055 0.000 0.949 206 N HN 0.439 nan 8.380 nan 0.000 0.555 207 T N -1.886 112.699 114.554 0.052 0.000 2.676 207 T HA 0.508 4.858 4.350 0.000 0.000 0.308 207 T C -0.866 173.829 174.700 -0.008 0.000 1.740 207 T CA -0.228 61.891 62.100 0.032 0.000 0.982 207 T CB 0.671 69.572 68.868 0.054 0.000 1.724 207 T HN 0.377 nan 8.240 nan 0.000 0.497 208 T N 0.710 115.253 114.554 -0.018 0.000 2.913 208 T HA 0.655 5.006 4.350 0.000 0.000 0.287 208 T C 1.749 176.410 174.700 -0.064 0.000 1.008 208 T CA 0.211 62.295 62.100 -0.027 0.000 1.067 208 T CB 1.075 69.934 68.868 -0.014 0.000 0.996 208 T HN 1.007 nan 8.240 nan 0.000 0.513 209 A N 2.170 124.966 122.820 -0.040 0.000 1.978 209 A HA -0.028 4.293 4.320 0.000 0.000 0.220 209 A C 2.659 180.186 177.584 -0.097 0.000 1.170 209 A CA 2.122 54.132 52.037 -0.045 0.000 0.636 209 A CB -1.389 17.649 19.000 0.064 0.000 0.810 209 A HN 1.009 nan 8.150 nan 0.000 0.448 210 S N -0.293 115.378 115.700 -0.048 0.000 2.348 210 S HA -0.229 4.241 4.470 0.000 0.000 0.221 210 S C 2.185 176.728 174.600 -0.095 0.000 1.033 210 S CA 1.611 59.782 58.200 -0.048 0.000 1.010 210 S CB -0.344 62.846 63.200 -0.016 0.000 0.891 210 S HN 0.637 nan 8.310 nan 0.000 0.442 211 R N 0.095 120.550 120.500 -0.075 0.000 2.091 211 R HA -0.041 4.299 4.340 0.000 0.000 0.238 211 R C 2.328 178.587 176.300 -0.068 0.000 1.136 211 R CA 1.558 57.628 56.100 -0.051 0.000 0.959 211 R CB -0.836 29.459 30.300 -0.009 0.000 0.856 211 R HN 0.327 nan 8.270 nan 0.000 0.437 212 V N 1.390 121.193 119.914 -0.185 0.000 2.332 212 V HA -0.264 3.856 4.120 0.000 0.000 0.248 212 V C 2.513 178.389 176.094 -0.362 0.000 1.055 212 V CA 1.857 63.975 62.300 -0.304 0.000 1.038 212 V CB -0.475 30.986 31.823 -0.603 0.000 0.651 212 V HN 0.347 nan 8.190 nan 0.000 0.450 213 E N 0.562 120.430 120.200 -0.554 0.000 2.012 213 E HA -0.242 4.108 4.350 0.000 0.000 0.197 213 E C 2.438 178.906 176.600 -0.220 0.000 1.007 213 E CA 1.609 57.661 56.400 -0.580 0.000 0.816 213 E CB -0.400 29.102 29.700 -0.330 0.000 0.762 213 E HN 0.379 nan 8.360 nan 0.000 0.451 214 R N 0.222 120.645 120.500 -0.128 0.000 2.082 214 R HA -0.161 4.180 4.340 0.000 0.000 0.234 214 R C 2.293 178.563 176.300 -0.050 0.000 1.136 214 R CA 1.611 57.672 56.100 -0.064 0.000 0.935 214 R CB -0.705 29.567 30.300 -0.047 0.000 0.842 214 R HN 0.214 nan 8.270 nan 0.000 0.430 215 A N 1.470 124.266 122.820 -0.040 0.000 1.896 215 A HA -0.225 4.096 4.320 0.000 0.000 0.220 215 A C 2.315 179.867 177.584 -0.052 0.000 1.206 215 A CA 2.002 54.016 52.037 -0.039 0.000 0.647 215 A CB -0.780 18.236 19.000 0.027 0.000 0.828 215 A HN 0.417 nan 8.150 nan 0.000 0.455 216 I N -1.249 119.288 120.570 -0.054 0.000 2.286 216 I HA -0.262 3.908 4.170 0.000 0.000 0.248 216 I C 2.741 178.761 176.117 -0.162 0.000 1.115 216 I CA 1.775 63.014 61.300 -0.102 0.000 1.392 216 I CB -0.405 37.542 38.000 -0.088 0.000 1.065 216 I HN 0.465 nan 8.210 nan 0.000 0.418 217 R N 0.379 120.809 120.500 -0.117 0.000 2.062 217 R HA -0.241 4.099 4.340 0.000 0.000 0.231 217 R C 2.679 178.907 176.300 -0.121 0.000 1.136 217 R CA 1.627 57.646 56.100 -0.134 0.000 0.948 217 R CB -0.560 29.694 30.300 -0.076 0.000 0.845 217 R HN 0.381 nan 8.270 nan 0.000 0.430 218 H N 0.192 119.183 119.070 -0.133 0.000 2.460 218 H HA -0.099 4.457 4.556 0.000 0.000 0.297 218 H C 1.421 176.677 175.328 -0.121 0.000 1.103 218 H CA 1.752 57.735 56.048 -0.108 0.000 1.292 218 H CB 0.081 29.788 29.762 -0.092 0.000 1.376 218 H HN 0.434 nan 8.280 nan 0.000 0.531 219 A N 0.726 123.505 122.820 -0.068 0.000 2.119 219 A HA -0.025 4.295 4.320 0.000 0.000 0.217 219 A C 2.294 179.743 177.584 -0.225 0.000 1.153 219 A CA 0.765 52.736 52.037 -0.110 0.000 0.692 219 A CB -0.197 18.739 19.000 -0.106 0.000 0.799 219 A HN 0.335 nan 8.150 nan 0.000 0.458 220 I N -0.543 119.807 120.570 -0.367 0.000 2.429 220 I HA -0.065 4.105 4.170 0.000 0.000 0.247 220 I C 2.270 178.276 176.117 -0.185 0.000 1.099 220 I CA 1.385 62.380 61.300 -0.509 0.000 1.422 220 I CB -1.474 36.120 38.000 -0.677 0.000 1.112 220 I HN 0.393 nan 8.210 nan 0.000 0.430 221 E N 1.760 121.832 120.200 -0.214 0.000 2.086 221 E HA -0.188 4.162 4.350 0.000 0.000 0.200 221 E C 2.177 178.713 176.600 -0.108 0.000 1.012 221 E CA 1.883 58.183 56.400 -0.167 0.000 0.812 221 E CB -0.231 29.314 29.700 -0.258 0.000 0.743 221 E HN 0.239 nan 8.360 nan 0.000 0.453 222 V N 0.906 120.706 119.914 -0.189 0.000 2.261 222 V HA -0.271 3.849 4.120 0.000 0.000 0.246 222 V C 2.448 178.575 176.094 0.055 0.000 1.047 222 V CA 1.921 64.162 62.300 -0.098 0.000 1.015 222 V CB -1.295 30.461 31.823 -0.112 0.000 0.642 222 V HN 0.493 nan 8.190 nan 0.000 0.446 223 A N -0.749 122.158 122.820 0.145 0.000 1.896 223 A HA -0.301 4.019 4.320 0.000 0.000 0.220 223 A C 2.151 179.901 177.584 0.276 0.000 1.206 223 A CA 2.497 54.700 52.037 0.277 0.000 0.647 223 A CB -0.861 18.473 19.000 0.557 0.000 0.828 223 A HN 0.708 nan 8.150 nan 0.000 0.455 224 W N -0.181 121.121 121.300 0.004 0.000 2.444 224 W HA -0.079 4.581 4.660 0.000 0.000 0.308 224 W C 2.824 179.325 176.519 -0.031 0.000 1.183 224 W CA 1.002 58.340 57.345 -0.013 0.000 1.340 224 W CB -0.560 28.896 29.460 -0.007 0.000 1.138 224 W HN 0.398 nan 8.180 nan 0.000 0.510 225 S N 0.277 116.088 115.700 0.185 0.000 2.392 225 S HA -0.190 4.280 4.470 0.000 0.000 0.225 225 S C 0.879 175.496 174.600 0.028 0.000 1.041 225 S CA 1.311 59.556 58.200 0.074 0.000 1.100 225 S CB -0.596 62.617 63.200 0.021 0.000 1.029 225 S HN 0.169 nan 8.310 nan 0.000 0.424 226 R N 1.350 121.859 120.500 0.015 0.000 2.937 226 R HA 0.504 4.844 4.340 0.000 0.000 0.264 226 R C -0.254 176.034 176.300 -0.020 0.000 1.334 226 R CA -0.177 55.921 56.100 -0.004 0.000 1.516 226 R CB 0.706 31.007 30.300 0.001 0.000 1.187 226 R HN 0.366 nan 8.270 nan 0.000 0.609 227 G N -0.581 108.187 108.800 -0.054 0.000 2.715 227 G HA2 0.170 4.130 3.960 0.000 0.000 0.297 227 G HA3 0.170 4.130 3.960 0.000 0.000 0.297 227 G C -0.604 174.201 174.900 -0.157 0.000 1.386 227 G CA -0.824 44.217 45.100 -0.099 0.000 1.157 227 G HN 0.479 nan 8.290 nan 0.000 0.585 228 N N 1.374 119.989 118.700 -0.142 0.000 2.292 228 N HA 0.051 4.791 4.740 0.000 0.000 0.284 228 N C 1.681 177.055 175.510 -0.226 0.000 1.387 228 N CA 0.807 53.768 53.050 -0.148 0.000 0.961 228 N CB -0.308 38.109 38.487 -0.117 0.000 1.356 228 N HN 0.595 nan 8.380 nan 0.000 0.491 229 I N -0.234 120.196 120.570 -0.235 0.000 2.623 229 I HA -0.250 3.920 4.170 0.000 0.000 0.261 229 I C 1.090 177.052 176.117 -0.258 0.000 1.204 229 I CA 1.100 62.208 61.300 -0.320 0.000 1.444 229 I CB 0.033 37.905 38.000 -0.213 0.000 1.094 229 I HN 0.620 nan 8.210 nan 0.000 0.451 230 D N 0.143 120.439 120.400 -0.173 0.000 2.149 230 D HA -0.062 4.578 4.640 0.000 0.000 0.206 230 D C 2.315 178.543 176.300 -0.121 0.000 0.967 230 D CA 1.029 54.956 54.000 -0.121 0.000 0.848 230 D CB -0.124 40.628 40.800 -0.080 0.000 0.998 230 D HN 0.205 nan 8.370 nan 0.000 0.474 231 S N 1.325 116.946 115.700 -0.132 0.000 2.370 231 S HA -0.124 4.346 4.470 0.000 0.000 0.226 231 S C 2.292 176.815 174.600 -0.127 0.000 1.033 231 S CA 0.641 58.776 58.200 -0.108 0.000 1.011 231 S CB -0.297 62.837 63.200 -0.112 0.000 0.852 231 S HN 0.254 nan 8.310 nan 0.000 0.457 232 I N 1.585 122.005 120.570 -0.249 0.000 2.118 232 I HA -0.228 3.942 4.170 0.000 0.000 0.241 232 I C 2.359 178.350 176.117 -0.211 0.000 1.070 232 I CA 1.292 62.370 61.300 -0.370 0.000 1.327 232 I CB -0.573 36.937 38.000 -0.817 0.000 1.034 232 I HN 0.228 nan 8.210 nan 0.000 0.405 233 S N -0.212 115.387 115.700 -0.168 0.000 2.428 233 S HA -0.142 4.328 4.470 0.000 0.000 0.230 233 S C 2.079 176.713 174.600 0.058 0.000 1.014 233 S CA 1.283 59.467 58.200 -0.027 0.000 0.957 233 S CB -0.181 62.994 63.200 -0.042 0.000 0.784 233 S HN 0.426 nan 8.310 nan 0.000 0.499 234 S N 1.004 116.716 115.700 0.020 0.000 2.442 234 S HA 0.074 4.544 4.470 0.000 0.000 0.236 234 S C 1.489 176.128 174.600 0.065 0.000 1.007 234 S CA 0.719 58.936 58.200 0.029 0.000 0.965 234 S CB -0.272 62.929 63.200 0.001 0.000 0.773 234 S HN 0.473 nan 8.310 nan 0.000 0.504 235 L N -0.723 120.584 121.223 0.139 0.000 2.463 235 L HA 0.333 4.673 4.340 0.000 0.000 0.219 235 L C 0.179 177.126 176.870 0.129 0.000 1.088 235 L CA -0.025 54.904 54.840 0.149 0.000 0.849 235 L CB -0.020 42.173 42.059 0.224 0.000 1.012 235 L HN 0.209 nan 8.230 nan 0.000 0.468 246 K N 1.599 121.931 120.400 -0.114 0.000 2.263 246 K HA 0.540 4.860 4.320 0.000 0.000 0.272 246 K C -2.446 173.977 176.600 -0.296 0.000 1.033 246 K CA -1.258 54.867 56.287 -0.270 0.000 0.884 246 K CB 0.935 33.344 32.500 -0.152 0.000 1.107 246 K HN 0.580 nan 8.250 nan 0.000 0.460 247 P HA 0.183 nan 4.420 nan 0.000 0.287 247 P C -0.490 176.703 177.300 -0.179 0.000 1.270 247 P CA -0.421 62.505 63.100 -0.290 0.000 0.844 247 P CB 1.317 32.785 31.700 -0.388 0.000 1.068 248 T N -1.131 113.378 114.554 -0.075 0.000 2.788 248 T HA 0.169 4.519 4.350 0.000 0.000 0.280 248 T C 1.280 175.986 174.700 0.011 0.000 0.984 248 T CA -0.618 61.457 62.100 -0.041 0.000 0.972 248 T CB 0.152 69.015 68.868 -0.010 0.000 1.039 248 T HN 0.249 nan 8.240 nan 0.000 0.530 249 N N 0.448 119.153 118.700 0.009 0.000 2.309 249 N HA -0.060 4.680 4.740 0.000 0.000 0.182 249 N C 2.044 177.642 175.510 0.147 0.000 1.018 249 N CA 0.871 53.951 53.050 0.051 0.000 0.876 249 N CB -0.518 38.014 38.487 0.076 0.000 0.972 249 N HN 0.570 nan 8.380 nan 0.000 0.434 250 S N 1.601 117.365 115.700 0.107 0.000 2.336 250 S HA -0.082 4.388 4.470 0.000 0.000 0.214 250 S C 1.787 176.454 174.600 0.112 0.000 1.032 250 S CA 0.882 59.135 58.200 0.088 0.000 1.001 250 S CB -0.278 62.943 63.200 0.035 0.000 0.953 250 S HN 0.380 nan 8.310 nan 0.000 0.430 251 E N 0.602 120.858 120.200 0.092 0.000 2.048 251 E HA -0.223 4.127 4.350 0.000 0.000 0.202 251 E C 1.806 178.491 176.600 0.143 0.000 1.021 251 E CA 1.429 57.884 56.400 0.091 0.000 0.825 251 E CB -0.401 29.331 29.700 0.054 0.000 0.756 251 E HN 0.387 nan 8.360 nan 0.000 0.454 252 F N 1.399 121.347 119.950 -0.003 0.000 2.039 252 F HA -0.323 4.204 4.527 0.000 0.000 0.296 252 F C 2.229 178.090 175.800 0.102 0.000 1.119 252 F CA 1.962 59.973 58.000 0.018 0.000 1.211 252 F CB -0.261 38.715 39.000 -0.039 0.000 0.956 252 F HN -0.050 nan 8.300 nan 0.000 0.496 253 I N -0.339 120.445 120.570 0.357 0.000 2.208 253 I HA -0.349 3.821 4.170 0.000 0.000 0.245 253 I C 2.635 178.846 176.117 0.157 0.000 1.097 253 I CA 1.145 62.596 61.300 0.250 0.000 1.363 253 I CB -1.086 37.041 38.000 0.212 0.000 1.051 253 I HN 0.284 nan 8.210 nan 0.000 0.413 254 A N 1.041 123.942 122.820 0.134 0.000 1.841 254 A HA -0.258 4.062 4.320 0.000 0.000 0.216 254 A C 2.385 180.027 177.584 0.096 0.000 1.199 254 A CA 1.857 53.953 52.037 0.099 0.000 0.621 254 A CB -0.785 18.263 19.000 0.080 0.000 0.835 254 A HN 0.293 nan 8.150 nan 0.000 0.445 255 M N -1.076 118.597 119.600 0.121 0.000 2.204 255 M HA -0.254 4.226 4.480 0.000 0.000 0.255 255 M C 2.224 178.597 176.300 0.121 0.000 1.073 255 M CA 2.478 57.898 55.300 0.201 0.000 1.084 255 M CB -0.652 32.147 32.600 0.332 0.000 1.289 255 M HN 0.401 nan 8.290 nan 0.000 0.419 256 V N -0.112 119.876 119.914 0.123 0.000 2.323 256 V HA -0.174 3.946 4.120 0.000 0.000 0.244 256 V C 2.346 178.434 176.094 -0.010 0.000 1.041 256 V CA 2.033 64.342 62.300 0.015 0.000 1.025 256 V CB -0.778 31.091 31.823 0.077 0.000 0.656 256 V HN 0.504 nan 8.190 nan 0.000 0.451 257 A N -0.067 122.791 122.820 0.062 0.000 1.903 257 A HA -0.379 3.941 4.320 0.000 0.000 0.219 257 A C 1.980 179.639 177.584 0.126 0.000 1.191 257 A CA 2.795 54.902 52.037 0.116 0.000 0.638 257 A CB -1.252 17.837 19.000 0.149 0.000 0.823 257 A HN 0.767 nan 8.150 nan 0.000 0.451 258 D N -0.866 119.571 120.400 0.062 0.000 2.087 258 D HA -0.211 4.429 4.640 0.000 0.000 0.192 258 D C 1.970 178.268 176.300 -0.003 0.000 0.993 258 D CA 1.863 55.883 54.000 0.034 0.000 0.828 258 D CB -0.199 40.605 40.800 0.007 0.000 0.968 258 D HN 0.484 nan 8.370 nan 0.000 0.448 259 K N -0.364 119.974 120.400 -0.104 0.000 2.218 259 K HA -0.146 4.174 4.320 0.000 0.000 0.205 259 K C 2.148 178.703 176.600 -0.076 0.000 1.046 259 K CA 0.837 57.028 56.287 -0.160 0.000 0.933 259 K CB -0.130 32.153 32.500 -0.362 0.000 0.728 259 K HN 0.261 nan 8.250 nan 0.000 0.454 260 L N 0.076 121.286 121.223 -0.022 0.000 2.072 260 L HA -0.133 4.207 4.340 0.000 0.000 0.205 260 L C 2.556 179.534 176.870 0.180 0.000 1.079 260 L CA 1.052 55.889 54.840 -0.005 0.000 0.752 260 L CB -0.311 41.654 42.059 -0.156 0.000 0.906 260 L HN 0.145 nan 8.230 nan 0.000 0.436 261 R N -0.239 120.445 120.500 0.307 0.000 2.075 261 R HA -0.090 4.250 4.340 0.000 0.000 0.230 261 R C 0.769 177.127 176.300 0.098 0.000 1.140 261 R CA 0.746 56.985 56.100 0.232 0.000 0.928 261 R CB -0.683 29.667 30.300 0.084 0.000 0.834 261 R HN 0.058 nan 8.270 nan 0.000 0.429 262 L N 0.000 121.249 121.223 0.043 0.000 2.949 262 L HA 0.000 4.340 4.340 0.000 0.000 0.249 262 L CA 0.000 54.844 54.840 0.007 0.000 0.813 262 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 262 L HN 0.000 nan 8.230 nan 0.000 0.502