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 2xcm_1_F DATA FIRST_RESID 148 DATA SEQUENCE AAVIDINQPQ VCKNKGCGQT FKERDNHETA CSHHPGPAVF HDRLRGWKCC DATA SEQUENCE DVHVKEFDEF MEIPPCTKGW HSSS 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 148 A HA 0.000 nan 4.320 nan 0.000 0.000 148 A C 0.000 177.575 177.584 -0.015 0.000 0.000 148 A CA 0.000 52.026 52.037 -0.019 0.000 0.000 148 A CB 0.000 18.983 19.000 -0.029 0.000 0.000 149 A N 1.203 124.016 122.820 -0.011 0.000 2.313 149 A HA 0.675 4.995 4.320 -0.000 0.000 0.261 149 A C 0.620 178.198 177.584 -0.010 0.000 1.090 149 A CA 0.018 52.050 52.037 -0.009 0.000 0.807 149 A CB -0.027 18.968 19.000 -0.007 0.000 1.055 149 A HN 1.942 nan 8.150 nan 0.000 0.492 150 V N 0.828 120.737 119.914 -0.009 0.000 2.814 150 V HA 0.162 4.282 4.120 -0.000 0.000 0.307 150 V C 0.465 176.554 176.094 -0.008 0.000 1.089 150 V CA 1.043 63.338 62.300 -0.008 0.000 1.212 150 V CB -0.942 30.877 31.823 -0.007 0.000 0.912 150 V HN 0.745 nan 8.190 nan 0.000 0.497 151 I N -0.240 120.326 120.570 -0.007 0.000 3.002 151 I HA 0.784 4.954 4.170 -0.000 0.000 0.310 151 I C -0.861 175.252 176.117 -0.007 0.000 1.087 151 I CA -0.907 60.389 61.300 -0.008 0.000 1.017 151 I CB 2.321 40.319 38.000 -0.003 0.000 1.226 151 I HN 0.458 nan 8.210 nan 0.000 0.443 152 D N 3.128 123.520 120.400 -0.014 0.000 2.441 152 D HA 0.339 4.979 4.640 -0.000 0.000 0.231 152 D C 0.747 177.039 176.300 -0.013 0.000 1.073 152 D CA -0.687 53.305 54.000 -0.013 0.000 0.850 152 D CB 1.348 42.135 40.800 -0.021 0.000 1.062 152 D HN 0.689 nan 8.370 nan 0.000 0.524 153 I N 0.932 121.505 120.570 0.005 0.000 3.176 153 I HA -0.008 4.162 4.170 -0.000 0.000 0.275 153 I C 0.524 176.648 176.117 0.012 0.000 1.298 153 I CA 0.426 61.740 61.300 0.023 0.000 1.445 153 I CB -0.039 37.990 38.000 0.048 0.000 1.075 153 I HN 0.079 nan 8.210 nan 0.000 0.482 154 N N 1.315 120.013 118.700 -0.005 0.000 2.336 154 N HA -0.016 4.724 4.740 -0.000 0.000 0.189 154 N C 0.442 175.927 175.510 -0.042 0.000 1.113 154 N CA 0.227 53.269 53.050 -0.014 0.000 0.858 154 N CB 0.176 38.658 38.487 -0.008 0.000 0.970 154 N HN 0.604 nan 8.380 nan 0.000 0.471 155 Q N 2.264 122.027 119.800 -0.062 0.000 2.295 155 Q HA 0.223 4.563 4.340 -0.000 0.000 0.259 155 Q C -2.564 173.340 176.000 -0.159 0.000 0.976 155 Q CA -1.720 54.029 55.803 -0.090 0.000 0.923 155 Q CB 1.034 29.724 28.738 -0.081 0.000 1.185 155 Q HN -0.049 nan 8.270 nan 0.000 0.410 156 P HA -0.003 nan 4.420 nan 0.000 0.268 156 P C -1.061 176.068 177.300 -0.286 0.000 1.204 156 P CA 0.333 63.304 63.100 -0.215 0.000 0.768 156 P CB 0.707 32.330 31.700 -0.130 0.000 0.842 157 Q N 1.049 120.558 119.800 -0.485 0.000 2.456 157 Q HA 0.457 4.797 4.340 -0.000 0.000 0.283 157 Q C -1.058 174.750 176.000 -0.320 0.000 1.084 157 Q CA -0.985 54.540 55.803 -0.463 0.000 0.801 157 Q CB 2.366 30.683 28.738 -0.702 0.000 1.434 157 Q HN 0.096 nan 8.270 nan 0.000 0.419 158 V N 1.083 120.942 119.914 -0.092 0.000 2.383 158 V HA 0.159 4.279 4.120 -0.000 0.000 0.275 158 V C 0.288 176.507 176.094 0.208 0.000 1.036 158 V CA -0.771 61.562 62.300 0.055 0.000 0.889 158 V CB 1.308 33.152 31.823 0.036 0.000 0.985 158 V HN 0.877 nan 8.190 nan 0.000 0.459 159 C N 7.266 126.773 119.300 0.345 0.000 2.632 159 C HA 0.263 4.723 4.460 -0.000 0.000 0.415 159 C C 1.473 176.550 174.990 0.145 0.000 1.332 159 C CA -0.458 58.742 59.018 0.303 0.000 1.874 159 C CB -0.341 27.485 27.740 0.142 0.000 2.596 159 C HN 0.879 nan 8.230 nan 0.000 0.590 160 K N 3.748 124.216 120.400 0.113 0.000 2.387 160 K HA 0.169 4.488 4.320 -0.000 0.000 0.198 160 K C 0.228 176.865 176.600 0.060 0.000 1.022 160 K CA 0.061 56.398 56.287 0.083 0.000 1.128 160 K CB -0.504 32.045 32.500 0.081 0.000 0.853 160 K HN 0.644 nan 8.250 nan 0.000 0.523 161 N N 2.022 120.730 118.700 0.014 0.000 2.492 161 N HA -0.008 4.732 4.740 -0.000 0.000 0.262 161 N C -0.155 175.388 175.510 0.055 0.000 1.202 161 N CA 0.272 53.312 53.050 -0.017 0.000 0.926 161 N CB 0.497 38.835 38.487 -0.247 0.000 1.078 161 N HN -0.039 nan 8.380 nan 0.000 0.454 162 K N 0.806 121.267 120.400 0.102 0.000 2.436 162 K HA 0.169 4.489 4.320 -0.000 0.000 0.282 162 K C 1.010 177.623 176.600 0.021 0.000 1.044 162 K CA 0.568 56.913 56.287 0.096 0.000 1.028 162 K CB 0.150 32.732 32.500 0.137 0.000 0.919 162 K HN 0.805 nan 8.250 nan 0.000 0.474 163 G N 1.667 110.482 108.800 0.025 0.000 2.176 163 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.232 163 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.232 163 G C 0.640 175.530 174.900 -0.016 0.000 0.986 163 G CA 0.065 45.148 45.100 -0.028 0.000 0.643 163 G HN 0.696 nan 8.290 nan 0.000 0.522 164 C N -0.821 118.491 119.300 0.020 0.000 3.215 164 C HA 0.628 5.088 4.460 -0.000 0.000 0.208 164 C C 2.750 177.766 174.990 0.045 0.000 2.291 164 C CA 2.344 61.381 59.018 0.031 0.000 1.285 164 C CB -0.302 27.462 27.740 0.041 0.000 1.320 164 C HN 2.316 nan 8.230 nan 0.000 0.759 165 G N 1.495 110.331 108.800 0.059 0.000 2.180 165 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.263 165 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.263 165 G C -0.018 174.920 174.900 0.064 0.000 0.989 165 G CA 0.823 45.963 45.100 0.066 0.000 0.692 165 G HN 0.817 nan 8.290 nan 0.000 0.526 166 Q N 0.115 119.952 119.800 0.062 0.000 2.354 166 Q HA 0.461 4.801 4.340 -0.000 0.000 0.244 166 Q C 0.311 176.362 176.000 0.085 0.000 0.969 166 Q CA 0.191 56.020 55.803 0.044 0.000 0.885 166 Q CB 0.685 29.427 28.738 0.005 0.000 1.241 166 Q HN 0.220 nan 8.270 nan 0.000 0.461 167 T N 3.054 117.635 114.554 0.046 0.000 2.832 167 T HA 0.465 4.815 4.350 -0.000 0.000 0.296 167 T C -0.646 174.079 174.700 0.041 0.000 0.968 167 T CA -0.124 61.988 62.100 0.020 0.000 1.107 167 T CB -0.034 68.819 68.868 -0.026 0.000 0.916 167 T HN 0.423 nan 8.240 nan 0.000 0.517 168 F N 0.360 120.211 119.950 -0.164 0.000 2.686 168 F HA 0.654 5.181 4.527 -0.000 0.000 0.311 168 F C 0.298 176.044 175.800 -0.091 0.000 1.128 168 F CA -1.213 56.671 58.000 -0.193 0.000 0.946 168 F CB 1.589 40.327 39.000 -0.436 0.000 1.336 168 F HN 0.285 nan 8.300 nan 0.000 0.457 169 K N -0.341 120.054 120.400 -0.009 0.000 2.190 169 K HA 0.182 4.502 4.320 -0.000 0.000 0.202 169 K C 0.317 176.931 176.600 0.024 0.000 1.045 169 K CA 1.165 57.402 56.287 -0.085 0.000 0.976 169 K CB 0.230 32.727 32.500 -0.005 0.000 0.849 169 K HN 0.855 nan 8.250 nan 0.000 0.468 170 E N -0.971 119.412 120.200 0.305 0.000 3.711 170 E HA -0.196 4.154 4.350 -0.000 0.000 0.148 170 E C 1.187 177.937 176.600 0.251 0.000 0.674 170 E CA 1.284 57.892 56.400 0.348 0.000 2.905 170 E CB -1.085 28.739 29.700 0.206 0.000 1.330 170 E HN 0.249 nan 8.360 nan 0.000 0.733 171 R N 0.931 121.528 120.500 0.161 0.000 2.193 171 R HA -0.030 4.310 4.340 -0.000 0.000 0.229 171 R C 0.579 176.974 176.300 0.158 0.000 1.110 171 R CA 1.923 58.104 56.100 0.135 0.000 0.988 171 R CB -0.077 30.273 30.300 0.084 0.000 0.871 171 R HN 0.120 nan 8.270 nan 0.000 0.458 172 D N 0.014 120.529 120.400 0.192 0.000 2.379 172 D HA 0.005 4.645 4.640 -0.000 0.000 0.208 172 D C -0.184 176.279 176.300 0.272 0.000 1.065 172 D CA 0.012 54.134 54.000 0.203 0.000 0.848 172 D CB -0.043 40.858 40.800 0.169 0.000 0.949 172 D HN 0.335 nan 8.370 nan 0.000 0.509 173 N N 1.165 120.050 118.700 0.309 0.000 2.508 173 N HA 0.034 4.774 4.740 -0.000 0.000 0.264 173 N C -0.194 175.421 175.510 0.174 0.000 1.216 173 N CA 0.076 53.289 53.050 0.272 0.000 0.943 173 N CB 0.507 39.249 38.487 0.426 0.000 1.113 173 N HN 0.180 nan 8.380 nan 0.000 0.447 174 H N -0.436 118.472 119.070 -0.270 0.000 2.902 174 H HA 0.046 4.602 4.556 -0.000 0.000 0.297 174 H C -0.229 174.216 175.328 -1.472 0.000 1.406 174 H CA -0.632 54.911 56.048 -0.841 0.000 1.134 174 H CB 0.424 29.935 29.762 -0.420 0.000 1.833 174 H HN 0.681 nan 8.280 nan 0.000 0.527 175 E N 0.124 119.471 120.200 -1.421 0.000 2.347 175 E HA -0.076 4.274 4.350 -0.000 0.000 0.196 175 E C 0.551 176.726 176.600 -0.708 0.000 1.008 175 E CA 1.574 57.111 56.400 -1.440 0.000 0.852 175 E CB -0.099 29.219 29.700 -0.637 0.000 0.783 175 E HN 0.613 nan 8.360 nan 0.000 0.505 176 T N -3.178 111.124 114.554 -0.421 0.000 3.252 176 T HA 0.619 4.969 4.350 -0.000 0.000 0.286 176 T C 1.344 175.774 174.700 -0.449 0.000 1.013 176 T CA 0.008 61.928 62.100 -0.300 0.000 0.914 176 T CB 1.069 69.876 68.868 -0.103 0.000 1.131 176 T HN 0.210 nan 8.240 nan 0.000 0.529 177 A N 0.495 122.716 122.820 -0.997 0.000 1.930 177 A HA 0.197 4.517 4.320 -0.000 0.000 0.217 177 A C 1.457 178.604 177.584 -0.728 0.000 1.175 177 A CA 0.502 51.934 52.037 -1.009 0.000 0.627 177 A CB -0.772 17.509 19.000 -1.197 0.000 0.815 177 A HN 0.728 nan 8.150 nan 0.000 0.443 178 C N 1.936 120.744 119.300 -0.820 0.000 2.281 178 C HA 0.643 5.103 4.460 -0.000 0.000 0.325 178 C C 0.339 175.228 174.990 -0.170 0.000 1.282 178 C CA -0.514 58.115 59.018 -0.647 0.000 1.640 178 C CB -0.229 26.990 27.740 -0.868 0.000 2.288 178 C HN 0.483 nan 8.230 nan 0.000 0.507 179 S N 4.979 120.626 115.700 -0.088 0.000 2.457 179 S HA 0.761 5.231 4.470 -0.000 0.000 0.289 179 S C -0.649 173.937 174.600 -0.023 0.000 1.163 179 S CA -0.477 57.686 58.200 -0.062 0.000 1.078 179 S CB 0.562 63.686 63.200 -0.126 0.000 0.987 179 S HN 1.065 nan 8.310 nan 0.000 0.482 180 H N -1.499 117.402 119.070 -0.281 0.000 2.932 180 H HA 0.498 5.054 4.556 -0.000 0.000 0.307 180 H C -1.573 173.501 175.328 -0.424 0.000 1.391 180 H CA -1.147 54.719 56.048 -0.304 0.000 1.130 180 H CB 0.645 30.298 29.762 -0.183 0.000 1.836 180 H HN 0.576 nan 8.280 nan 0.000 0.522 181 H N 1.126 119.931 119.070 -0.442 0.000 2.594 181 H HA 0.143 4.699 4.556 -0.000 0.000 0.304 181 H C -1.863 173.301 175.328 -0.274 0.000 1.068 181 H CA -2.165 53.524 56.048 -0.600 0.000 1.308 181 H CB 1.508 30.534 29.762 -1.227 0.000 1.409 181 H HN 0.547 nan 8.280 nan 0.000 0.460 182 P HA -0.097 nan 4.420 nan 0.000 0.219 182 P C 0.761 178.158 177.300 0.161 0.000 1.146 182 P CA 1.403 64.562 63.100 0.099 0.000 0.808 182 P CB 0.516 32.242 31.700 0.044 0.000 0.779 183 G N -0.668 108.252 108.800 0.201 0.000 2.725 183 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.220 183 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.220 183 G C -2.676 172.358 174.900 0.224 0.000 1.357 183 G CA -0.425 44.901 45.100 0.377 0.000 0.866 183 G HN 0.129 nan 8.290 nan 0.000 0.548 184 P HA 0.558 nan 4.420 nan 0.000 0.276 184 P C 0.272 177.616 177.300 0.072 0.000 1.252 184 P CA 0.444 63.644 63.100 0.167 0.000 0.802 184 P CB 0.801 32.541 31.700 0.067 0.000 1.035 185 A N 1.053 123.761 122.820 -0.187 0.000 2.466 185 A HA 0.366 4.686 4.320 -0.000 0.000 0.238 185 A C -0.101 177.051 177.584 -0.720 0.000 1.074 185 A CA 0.007 51.550 52.037 -0.822 0.000 0.774 185 A CB -0.253 18.201 19.000 -0.910 0.000 1.015 185 A HN 0.361 nan 8.150 nan 0.000 0.498 186 V N 1.848 121.168 119.914 -0.989 0.000 2.577 186 V HA 0.519 4.639 4.120 -0.000 0.000 0.303 186 V C -1.389 174.135 176.094 -0.949 0.000 1.042 186 V CA -0.169 61.731 62.300 -0.667 0.000 0.872 186 V CB 1.329 33.012 31.823 -0.233 0.000 0.998 186 V HN 0.680 nan 8.190 nan 0.000 0.423 187 F N 4.080 123.936 119.950 -0.157 0.000 2.513 187 F HA 0.580 5.107 4.527 -0.000 0.000 0.358 187 F C -0.109 175.690 175.800 -0.002 0.000 1.118 187 F CA -0.355 57.559 58.000 -0.143 0.000 1.037 187 F CB 0.939 39.842 39.000 -0.161 0.000 1.276 187 F HN 0.546 nan 8.300 nan 0.000 0.446 188 H N 3.293 122.366 119.070 0.005 0.000 3.042 188 H HA 0.187 4.743 4.556 -0.000 0.000 0.345 188 H C -0.801 174.505 175.328 -0.036 0.000 1.052 188 H CA -0.542 55.490 56.048 -0.026 0.000 1.311 188 H CB 1.713 31.429 29.762 -0.076 0.000 1.810 188 H HN 0.581 nan 8.280 nan 0.000 0.505 189 D N 4.554 124.609 120.400 -0.576 0.000 2.708 189 D HA -0.211 4.429 4.640 -0.000 0.000 0.236 189 D C 0.602 176.804 176.300 -0.162 0.000 1.146 189 D CA 1.360 55.121 54.000 -0.397 0.000 0.662 189 D CB -0.640 39.897 40.800 -0.438 0.000 1.059 189 D HN 0.844 nan 8.370 nan 0.000 0.428 190 R N -3.566 116.879 120.500 -0.092 0.000 3.954 190 R HA -0.242 4.098 4.340 -0.000 0.000 0.422 190 R C -0.175 176.127 176.300 0.003 0.000 1.091 190 R CA 0.777 56.860 56.100 -0.028 0.000 1.168 190 R CB -1.094 29.187 30.300 -0.031 0.000 1.752 190 R HN 0.178 nan 8.270 nan 0.000 0.547 191 L N 0.873 122.094 121.223 -0.003 0.000 2.322 191 L HA 0.455 4.795 4.340 -0.000 0.000 0.279 191 L C 0.213 177.088 176.870 0.008 0.000 1.036 191 L CA -0.159 54.694 54.840 0.022 0.000 0.807 191 L CB 1.556 43.625 42.059 0.018 0.000 1.226 191 L HN -0.053 nan 8.230 nan 0.000 0.433 192 R N 1.072 121.554 120.500 -0.029 0.000 2.437 192 R HA 0.842 5.182 4.340 -0.000 0.000 0.310 192 R C -0.070 176.064 176.300 -0.276 0.000 0.955 192 R CA -0.386 55.547 56.100 -0.279 0.000 0.851 192 R CB 1.915 32.015 30.300 -0.335 0.000 1.161 192 R HN 0.839 nan 8.270 nan 0.000 0.446 193 G N 1.036 109.507 108.800 -0.548 0.000 2.490 193 G HA2 0.447 4.407 3.960 -0.000 0.000 0.308 193 G HA3 0.447 4.407 3.960 -0.000 0.000 0.308 193 G C -1.964 172.583 174.900 -0.587 0.000 1.286 193 G CA -0.780 44.137 45.100 -0.306 0.000 0.825 193 G HN 0.390 nan 8.290 nan 0.000 0.479 194 W N 0.480 121.592 121.300 -0.313 0.000 2.683 194 W HA 0.604 5.263 4.660 -0.000 0.000 0.329 194 W C 1.020 177.405 176.519 -0.223 0.000 1.037 194 W CA -0.737 56.444 57.345 -0.274 0.000 1.232 194 W CB 2.686 31.897 29.460 -0.414 0.000 1.390 194 W HN 0.650 nan 8.180 nan 0.000 0.465 195 K N 1.448 121.926 120.400 0.130 0.000 2.148 195 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 195 K C 1.781 178.444 176.600 0.104 0.000 1.050 195 K CA 2.096 58.454 56.287 0.119 0.000 0.942 195 K CB -0.118 32.435 32.500 0.088 0.000 0.724 195 K HN 0.739 nan 8.250 nan 0.000 0.446 196 C N 0.117 119.495 119.300 0.131 0.000 2.413 196 C HA -0.143 4.317 4.460 -0.000 0.000 0.276 196 C C 2.703 177.719 174.990 0.043 0.000 1.236 196 C CA 0.599 59.663 59.018 0.076 0.000 1.735 196 C CB -1.738 26.039 27.740 0.062 0.000 2.031 196 C HN 0.679 nan 8.230 nan 0.000 0.474 197 C N -0.913 118.421 119.300 0.056 0.000 2.906 197 C HA 0.431 4.891 4.460 -0.000 0.000 0.274 197 C C 0.860 175.851 174.990 0.003 0.000 1.257 197 C CA 0.208 59.238 59.018 0.019 0.000 1.695 197 C CB -1.633 26.119 27.740 0.021 0.000 1.958 197 C HN 0.663 nan 8.230 nan 0.000 0.619 198 D N 0.395 120.785 120.400 -0.016 0.000 2.723 198 D HA -0.185 4.455 4.640 -0.000 0.000 0.236 198 D C -0.173 176.018 176.300 -0.182 0.000 1.138 198 D CA 1.041 55.022 54.000 -0.033 0.000 0.676 198 D CB -1.033 39.828 40.800 0.101 0.000 1.069 198 D HN 0.809 nan 8.370 nan 0.000 0.430 199 V N 0.404 120.125 119.914 -0.321 0.000 2.417 199 V HA 0.756 4.876 4.120 -0.000 0.000 0.291 199 V C -0.554 175.263 176.094 -0.463 0.000 1.024 199 V CA -0.442 61.718 62.300 -0.233 0.000 0.861 199 V CB 1.550 33.353 31.823 -0.033 0.000 0.985 199 V HN 0.268 nan 8.190 nan 0.000 0.436 200 H N 3.450 122.551 119.070 0.051 0.000 2.679 200 H HA 0.839 5.395 4.556 -0.000 0.000 0.360 200 H C -0.551 174.798 175.328 0.034 0.000 1.105 200 H CA -0.477 55.582 56.048 0.019 0.000 1.196 200 H CB 2.088 31.843 29.762 -0.010 0.000 1.636 200 H HN 0.724 nan 8.280 nan 0.000 0.531 201 V N 1.289 121.286 119.914 0.138 0.000 3.160 201 V HA 0.565 4.685 4.120 -0.000 0.000 0.310 201 V C 0.584 176.733 176.094 0.090 0.000 1.181 201 V CA -0.080 62.285 62.300 0.107 0.000 1.047 201 V CB 1.815 33.703 31.823 0.109 0.000 1.068 201 V HN 0.932 nan 8.190 nan 0.000 0.441 202 K N 1.237 121.686 120.400 0.081 0.000 2.186 202 K HA 0.273 4.593 4.320 -0.000 0.000 0.202 202 K C 0.663 177.317 176.600 0.089 0.000 1.052 202 K CA 0.969 57.299 56.287 0.071 0.000 0.965 202 K CB -0.102 32.432 32.500 0.056 0.000 0.746 202 K HN 0.704 nan 8.250 nan 0.000 0.457 203 E N -1.180 119.086 120.200 0.111 0.000 2.195 203 E HA 0.339 4.689 4.350 -0.000 0.000 0.271 203 E C 0.231 176.958 176.600 0.213 0.000 0.923 203 E CA -0.920 55.569 56.400 0.148 0.000 0.790 203 E CB 1.390 31.168 29.700 0.129 0.000 1.155 203 E HN 0.196 nan 8.360 nan 0.000 0.402 204 F N 2.379 122.400 119.950 0.118 0.000 2.095 204 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 204 F C 1.495 177.457 175.800 0.270 0.000 1.104 204 F CA 1.865 59.976 58.000 0.185 0.000 1.232 204 F CB 0.403 39.463 39.000 0.099 0.000 0.987 204 F HN 0.406 nan 8.300 nan 0.000 0.475 205 D N -0.090 120.552 120.400 0.403 0.000 2.178 205 D HA -0.175 4.465 4.640 -0.000 0.000 0.202 205 D C 2.123 178.525 176.300 0.170 0.000 0.974 205 D CA 1.090 55.261 54.000 0.286 0.000 0.841 205 D CB -0.349 40.578 40.800 0.212 0.000 0.953 205 D HN 0.480 nan 8.370 nan 0.000 0.478 206 E N -0.449 119.845 120.200 0.156 0.000 2.077 206 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 206 E C 1.927 178.592 176.600 0.107 0.000 0.989 206 E CA 0.540 57.009 56.400 0.114 0.000 0.800 206 E CB -0.142 29.625 29.700 0.112 0.000 0.746 206 E HN 0.261 nan 8.360 nan 0.000 0.452 207 F N 0.869 120.796 119.950 -0.039 0.000 2.126 207 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 207 F C 1.935 177.724 175.800 -0.018 0.000 1.096 207 F CA 1.267 59.202 58.000 -0.108 0.000 1.255 207 F CB -0.166 38.641 39.000 -0.322 0.000 0.997 207 F HN 0.018 nan 8.300 nan 0.000 0.479 208 M N 0.550 119.950 119.600 -0.333 0.000 2.435 208 M HA -0.141 4.339 4.480 -0.000 0.000 0.262 208 M C 1.353 177.575 176.300 -0.130 0.000 1.065 208 M CA 1.273 56.397 55.300 -0.294 0.000 1.076 208 M CB -1.078 31.524 32.600 0.002 0.000 1.403 208 M HN 0.315 nan 8.290 nan 0.000 0.454 209 E N 0.033 120.196 120.200 -0.061 0.000 2.481 209 E HA 0.234 4.584 4.350 -0.000 0.000 0.198 209 E C 0.487 177.088 176.600 0.002 0.000 1.027 209 E CA -0.067 56.327 56.400 -0.011 0.000 0.900 209 E CB 0.492 30.202 29.700 0.017 0.000 0.993 209 E HN 0.468 nan 8.360 nan 0.000 0.482 210 I N 4.259 124.838 120.570 0.014 0.000 2.581 210 I HA 0.011 4.181 4.170 -0.000 0.000 0.285 210 I C -2.129 174.046 176.117 0.097 0.000 1.129 210 I CA -1.533 59.814 61.300 0.078 0.000 1.397 210 I CB -0.093 38.004 38.000 0.161 0.000 1.399 210 I HN -0.284 nan 8.210 nan 0.000 0.537 211 P HA 0.175 nan 4.420 nan 0.000 0.271 211 P C -2.405 174.668 177.300 -0.377 0.000 1.216 211 P CA -1.201 61.822 63.100 -0.127 0.000 0.776 211 P CB -0.137 31.498 31.700 -0.109 0.000 0.881 212 P HA -0.114 nan 4.420 nan 0.000 0.263 212 P C 0.639 177.531 177.300 -0.679 0.000 1.175 212 P CA 0.374 62.861 63.100 -1.023 0.000 0.761 212 P CB 0.109 31.481 31.700 -0.547 0.000 0.794 213 C N 0.118 118.997 119.300 -0.701 0.000 3.230 213 C HA 0.299 4.759 4.460 -0.000 0.000 0.300 213 C C 0.445 175.242 174.990 -0.322 0.000 1.292 213 C CA 0.091 58.883 59.018 -0.377 0.000 1.707 213 C CB -0.884 26.709 27.740 -0.245 0.000 2.181 213 C HN 0.440 nan 8.230 nan 0.000 0.655 214 T N 1.637 115.929 114.554 -0.437 0.000 2.861 214 T HA 0.404 4.754 4.350 -0.000 0.000 0.287 214 T C -1.086 173.425 174.700 -0.315 0.000 1.003 214 T CA -0.208 61.660 62.100 -0.388 0.000 0.977 214 T CB 1.665 70.226 68.868 -0.512 0.000 0.996 214 T HN 0.255 nan 8.240 nan 0.000 0.448 215 K N 1.690 121.983 120.400 -0.177 0.000 2.240 215 K HA 0.673 4.993 4.320 -0.000 0.000 0.271 215 K C 0.263 176.816 176.600 -0.079 0.000 1.018 215 K CA -0.532 55.682 56.287 -0.122 0.000 0.874 215 K CB 1.520 33.940 32.500 -0.134 0.000 1.098 215 K HN 0.772 nan 8.250 nan 0.000 0.458 216 G N 1.926 110.696 108.800 -0.049 0.000 3.058 216 G HA2 0.357 4.317 3.960 -0.000 0.000 0.282 216 G HA3 0.357 4.317 3.960 -0.000 0.000 0.282 216 G C -1.656 173.040 174.900 -0.340 0.000 1.248 216 G CA -0.887 44.169 45.100 -0.072 0.000 0.822 216 G HN 0.466 nan 8.290 nan 0.000 0.579 217 W N 1.359 122.490 121.300 -0.281 0.000 2.272 217 W HA 0.437 5.097 4.660 -0.000 0.000 0.318 217 W C 0.669 176.872 176.519 -0.527 0.000 1.255 217 W CA -0.275 56.847 57.345 -0.371 0.000 1.200 217 W CB 0.360 29.699 29.460 -0.202 0.000 1.170 217 W HN 0.311 nan 8.180 nan 0.000 0.549 218 H N 1.314 120.180 119.070 -0.340 0.000 2.948 218 H HA 0.081 4.637 4.556 -0.000 0.000 0.351 218 H C -0.077 175.014 175.328 -0.395 0.000 1.079 218 H CA 0.440 56.097 56.048 -0.651 0.000 1.407 218 H CB 1.275 30.073 29.762 -1.607 0.000 1.373 218 H HN 0.236 nan 8.280 nan 0.000 0.605 219 S N 0.691 116.322 115.700 -0.115 0.000 2.733 219 S HA 0.110 4.580 4.470 -0.000 0.000 0.294 219 S C 0.924 175.650 174.600 0.211 0.000 1.149 219 S CA -0.577 57.662 58.200 0.065 0.000 1.034 219 S CB 1.189 64.385 63.200 -0.007 0.000 1.015 219 S HN 0.651 nan 8.310 nan 0.000 0.486 220 S N 3.249 119.137 115.700 0.313 0.000 2.555 220 S HA 0.127 4.597 4.470 -0.000 0.000 0.230 220 S C 0.694 175.364 174.600 0.117 0.000 0.978 220 S CA 0.889 59.229 58.200 0.234 0.000 0.934 220 S CB -0.303 62.987 63.200 0.151 0.000 0.766 220 S HN 0.901 nan 8.310 nan 0.000 0.533 221 S N 0.000 115.755 115.700 0.092 0.000 0.000 221 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 221 S CA 0.000 58.235 58.200 0.059 0.000 0.000 221 S CB 0.000 63.224 63.200 0.040 0.000 0.000 221 S HN 0.000 nan 8.310 nan 0.000 0.000