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 3ipd_1_D DATA FIRST_RESID 138 DATA SEQUENCE SHMARENEMD ENLEQVSGII GNLRHMALDM GNEIDTQNRQ IDRIMEKADS DATA SEQUENCE NKTRIDEANQ RAT 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 138 S HA 0.000 nan 4.470 nan 0.000 0.327 138 S C 0.000 174.590 174.600 -0.017 0.000 1.055 138 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 138 S CB 0.000 63.149 63.200 -0.086 0.000 0.593 139 H N 3.891 122.962 119.070 0.000 0.000 2.529 139 H HA 0.339 4.895 4.556 0.000 0.000 0.277 139 H C 0.736 176.064 175.328 0.000 0.000 1.004 139 H CA -0.286 55.763 56.048 0.000 0.000 1.167 139 H CB 0.040 29.802 29.762 0.000 0.000 1.445 139 H HN 0.427 nan 8.280 nan 0.000 0.554 140 M N 0.479 119.972 119.600 -0.178 0.000 2.514 140 M HA 0.256 4.734 4.480 -0.002 0.000 0.258 140 M C 1.856 178.130 176.300 -0.044 0.000 1.159 140 M CA 0.671 55.911 55.300 -0.101 0.000 1.116 140 M CB 0.252 32.758 32.600 -0.157 0.000 1.333 140 M HN 0.413 nan 8.290 nan 0.000 0.487 141 A N -0.259 122.536 122.820 -0.042 0.000 2.303 141 A HA 0.070 4.389 4.320 -0.002 0.000 0.217 141 A C 2.144 179.728 177.584 -0.001 0.000 1.205 141 A CA 0.177 52.202 52.037 -0.019 0.000 0.875 141 A CB -0.201 18.785 19.000 -0.024 0.000 0.910 141 A HN 0.410 nan 8.150 nan 0.000 0.501 142 R N 0.188 120.695 120.500 0.013 0.000 2.075 142 R HA 0.033 4.371 4.340 -0.002 0.000 0.220 142 R C 1.778 178.096 176.300 0.030 0.000 1.118 142 R CA 1.390 57.506 56.100 0.028 0.000 0.986 142 R CB -0.274 30.056 30.300 0.050 0.000 0.884 142 R HN 0.490 nan 8.270 nan 0.000 0.439 143 E N 0.048 120.272 120.200 0.041 0.000 2.358 143 E HA -0.142 4.207 4.350 -0.002 0.000 0.195 143 E C 1.130 177.743 176.600 0.022 0.000 1.010 143 E CA 0.632 57.054 56.400 0.036 0.000 0.856 143 E CB 0.089 29.820 29.700 0.053 0.000 0.795 143 E HN 0.258 nan 8.360 nan 0.000 0.504 144 N N 0.779 119.488 118.700 0.015 0.000 2.424 144 N HA -0.113 4.626 4.740 -0.002 0.000 0.178 144 N C 1.409 176.923 175.510 0.006 0.000 1.060 144 N CA 0.588 53.642 53.050 0.007 0.000 0.901 144 N CB 0.232 38.719 38.487 -0.000 0.000 0.979 144 N HN 0.304 nan 8.380 nan 0.000 0.451 145 E N 0.263 120.468 120.200 0.008 0.000 2.057 145 E HA -0.090 4.259 4.350 -0.002 0.000 0.190 145 E C 1.895 178.500 176.600 0.008 0.000 0.969 145 E CA 0.714 57.118 56.400 0.007 0.000 0.812 145 E CB -0.069 29.636 29.700 0.007 0.000 0.777 145 E HN 0.461 nan 8.360 nan 0.000 0.455 146 M N -0.001 119.606 119.600 0.011 0.000 2.374 146 M HA -0.008 4.471 4.480 -0.002 0.000 0.264 146 M C 0.274 176.579 176.300 0.009 0.000 1.067 146 M CA 1.482 56.788 55.300 0.010 0.000 1.103 146 M CB -0.031 32.577 32.600 0.012 0.000 1.402 146 M HN -0.191 nan 8.290 nan 0.000 0.444 147 D N 0.752 121.158 120.400 0.010 0.000 2.328 147 D HA 0.035 4.674 4.640 -0.002 0.000 0.226 147 D C 1.404 177.709 176.300 0.007 0.000 1.066 147 D CA 0.485 54.491 54.000 0.009 0.000 0.861 147 D CB 0.250 41.056 40.800 0.010 0.000 0.912 147 D HN 0.671 nan 8.370 nan 0.000 0.521 148 E N 0.104 120.308 120.200 0.006 0.000 2.354 148 E HA -0.053 4.295 4.350 -0.002 0.000 0.203 148 E C 1.274 177.877 176.600 0.005 0.000 0.841 148 E CA 0.061 56.465 56.400 0.005 0.000 1.046 148 E CB 0.270 29.973 29.700 0.004 0.000 1.040 148 E HN 0.117 nan 8.360 nan 0.000 0.504 149 N N 0.256 118.959 118.700 0.005 0.000 2.461 149 N HA -0.080 4.659 4.740 -0.002 0.000 0.188 149 N C 1.287 176.801 175.510 0.005 0.000 1.134 149 N CA 0.409 53.462 53.050 0.005 0.000 0.878 149 N CB 0.253 38.743 38.487 0.005 0.000 0.972 149 N HN 0.125 nan 8.380 nan 0.000 0.456 150 L N -0.024 121.202 121.223 0.006 0.000 2.513 150 L HA 0.272 4.611 4.340 -0.002 0.000 0.222 150 L C 2.075 178.948 176.870 0.006 0.000 1.096 150 L CA 0.766 55.610 54.840 0.006 0.000 0.857 150 L CB -0.537 41.526 42.059 0.006 0.000 1.026 150 L HN 0.156 nan 8.230 nan 0.000 0.469 151 E N -0.550 119.653 120.200 0.006 0.000 2.077 151 E HA -0.242 4.107 4.350 -0.002 0.000 0.193 151 E C 2.062 178.666 176.600 0.006 0.000 0.989 151 E CA 1.530 57.934 56.400 0.006 0.000 0.800 151 E CB 0.050 29.753 29.700 0.005 0.000 0.746 151 E HN 0.545 nan 8.360 nan 0.000 0.452 152 Q N -0.488 119.315 119.800 0.006 0.000 2.046 152 Q HA -0.117 4.221 4.340 -0.002 0.000 0.200 152 Q C 2.324 178.328 176.000 0.007 0.000 0.975 152 Q CA 1.537 57.343 55.803 0.006 0.000 0.836 152 Q CB -0.043 28.698 28.738 0.005 0.000 0.896 152 Q HN 0.203 nan 8.270 nan 0.000 0.428 153 V N 0.558 120.476 119.914 0.006 0.000 2.250 153 V HA -0.331 3.788 4.120 -0.002 0.000 0.250 153 V C 2.312 178.411 176.094 0.007 0.000 1.060 153 V CA 2.168 64.472 62.300 0.007 0.000 1.030 153 V CB -0.740 31.087 31.823 0.006 0.000 0.643 153 V HN 0.371 nan 8.190 nan 0.000 0.445 154 S N -0.340 115.364 115.700 0.007 0.000 2.423 154 S HA -0.085 4.384 4.470 -0.002 0.000 0.231 154 S C 1.946 176.551 174.600 0.010 0.000 1.014 154 S CA 1.432 59.636 58.200 0.008 0.000 0.965 154 S CB -0.416 62.788 63.200 0.007 0.000 0.785 154 S HN 0.684 nan 8.310 nan 0.000 0.495 155 G N 1.715 110.520 108.800 0.010 0.000 2.424 155 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.214 155 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.214 155 G C 1.322 176.231 174.900 0.015 0.000 1.202 155 G CA 0.851 45.959 45.100 0.012 0.000 0.793 155 G HN 0.581 nan 8.290 nan 0.000 0.534 156 I N 0.937 121.514 120.570 0.013 0.000 2.361 156 I HA -0.109 4.059 4.170 -0.002 0.000 0.251 156 I C 2.277 178.405 176.117 0.018 0.000 1.133 156 I CA 0.815 62.123 61.300 0.014 0.000 1.413 156 I CB -0.271 37.736 38.000 0.010 0.000 1.073 156 I HN 0.123 nan 8.210 nan 0.000 0.424 157 I N 1.138 121.718 120.570 0.016 0.000 3.334 157 I HA -0.064 4.104 4.170 -0.002 0.000 0.282 157 I C 2.381 178.511 176.117 0.022 0.000 1.313 157 I CA 0.774 62.084 61.300 0.017 0.000 1.396 157 I CB -0.637 37.370 38.000 0.012 0.000 1.054 157 I HN 0.242 nan 8.210 nan 0.000 0.495 158 G N 0.740 109.555 108.800 0.025 0.000 2.453 158 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.215 158 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.215 158 G C 1.402 176.338 174.900 0.060 0.000 1.147 158 G CA 0.109 45.229 45.100 0.034 0.000 0.802 158 G HN 0.345 nan 8.290 nan 0.000 0.535 159 N N 0.351 119.082 118.700 0.053 0.000 2.092 159 N HA -0.067 4.672 4.740 -0.002 0.000 0.189 159 N C 2.111 177.663 175.510 0.070 0.000 1.040 159 N CA 0.816 53.903 53.050 0.062 0.000 0.845 159 N CB -0.193 38.311 38.487 0.028 0.000 1.017 159 N HN 0.075 nan 8.380 nan 0.000 0.426 160 L N 1.949 123.198 121.223 0.044 0.000 2.051 160 L HA -0.201 4.138 4.340 -0.002 0.000 0.214 160 L C 2.564 179.465 176.870 0.052 0.000 1.076 160 L CA 1.476 56.339 54.840 0.039 0.000 0.758 160 L CB -0.711 41.363 42.059 0.025 0.000 0.890 160 L HN 0.192 nan 8.230 nan 0.000 0.433 161 R N -1.651 118.879 120.500 0.050 0.000 2.096 161 R HA -0.238 4.101 4.340 -0.002 0.000 0.240 161 R C 2.458 178.799 176.300 0.068 0.000 1.139 161 R CA 1.705 57.829 56.100 0.039 0.000 0.952 161 R CB -0.375 29.934 30.300 0.016 0.000 0.854 161 R HN 0.439 nan 8.270 nan 0.000 0.436 162 H N 0.748 119.818 119.070 0.000 0.000 2.253 162 H HA -0.112 4.442 4.556 -0.003 0.000 0.299 162 H C 2.170 177.498 175.328 0.000 0.000 1.064 162 H CA 2.333 58.381 56.048 0.000 0.000 1.264 162 H CB -0.573 29.189 29.762 0.000 0.000 1.371 162 H HN 0.166 nan 8.280 nan 0.000 0.493 163 M N -0.020 119.684 119.600 0.173 0.000 2.128 163 M HA -0.314 4.165 4.480 -0.002 0.000 0.253 163 M C 2.606 178.952 176.300 0.077 0.000 1.079 163 M CA 1.924 57.269 55.300 0.075 0.000 1.082 163 M CB -0.389 32.230 32.600 0.031 0.000 1.335 163 M HN 0.395 nan 8.290 nan 0.000 0.401 164 A N 0.379 123.242 122.820 0.071 0.000 1.884 164 A HA -0.211 4.108 4.320 -0.002 0.000 0.219 164 A C 2.048 179.660 177.584 0.047 0.000 1.197 164 A CA 1.882 53.946 52.037 0.045 0.000 0.637 164 A CB -0.990 18.029 19.000 0.033 0.000 0.827 164 A HN 0.504 nan 8.150 nan 0.000 0.450 165 L N -0.985 120.274 121.223 0.061 0.000 2.007 165 L HA -0.157 4.181 4.340 -0.002 0.000 0.205 165 L C 2.344 179.252 176.870 0.064 0.000 1.073 165 L CA 1.457 56.326 54.840 0.047 0.000 0.744 165 L CB -0.878 41.192 42.059 0.019 0.000 0.898 165 L HN 0.306 nan 8.230 nan 0.000 0.435 166 D N -0.049 120.419 120.400 0.113 0.000 2.133 166 D HA -0.292 4.347 4.640 -0.002 0.000 0.192 166 D C 2.093 178.419 176.300 0.045 0.000 1.001 166 D CA 1.686 55.737 54.000 0.086 0.000 0.844 166 D CB -0.187 40.663 40.800 0.083 0.000 0.944 166 D HN 0.294 nan 8.370 nan 0.000 0.447 167 M N 0.402 120.025 119.600 0.039 0.000 2.086 167 M HA -0.109 4.369 4.480 -0.002 0.000 0.261 167 M C 2.142 178.454 176.300 0.020 0.000 1.067 167 M CA 2.194 57.508 55.300 0.023 0.000 1.116 167 M CB -0.360 32.252 32.600 0.020 0.000 1.348 167 M HN 0.018 nan 8.290 nan 0.000 0.407 168 G N 0.309 109.123 108.800 0.023 0.000 2.440 168 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.218 168 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.218 168 G C 1.197 176.106 174.900 0.015 0.000 1.154 168 G CA 1.318 46.428 45.100 0.017 0.000 0.767 168 G HN 0.449 nan 8.290 nan 0.000 0.552 169 N N 0.250 118.961 118.700 0.018 0.000 2.135 169 N HA -0.037 4.702 4.740 -0.002 0.000 0.186 169 N C 2.071 177.589 175.510 0.013 0.000 1.027 169 N CA 1.214 54.274 53.050 0.015 0.000 0.849 169 N CB -0.355 38.143 38.487 0.019 0.000 1.002 169 N HN 0.345 nan 8.380 nan 0.000 0.425 170 E N 1.041 121.250 120.200 0.015 0.000 2.086 170 E HA -0.135 4.214 4.350 -0.002 0.000 0.200 170 E C 1.867 178.472 176.600 0.008 0.000 1.012 170 E CA 1.171 57.577 56.400 0.011 0.000 0.812 170 E CB -0.413 29.293 29.700 0.010 0.000 0.743 170 E HN 0.367 nan 8.360 nan 0.000 0.453 171 I N 0.803 121.378 120.570 0.008 0.000 2.151 171 I HA -0.301 3.868 4.170 -0.002 0.000 0.243 171 I C 1.761 177.882 176.117 0.006 0.000 1.080 171 I CA 1.667 62.971 61.300 0.007 0.000 1.339 171 I CB -0.423 37.581 38.000 0.007 0.000 1.039 171 I HN 0.154 nan 8.210 nan 0.000 0.409 172 D N 0.211 120.615 120.400 0.006 0.000 2.264 172 D HA -0.106 4.533 4.640 -0.002 0.000 0.208 172 D C 2.138 178.441 176.300 0.005 0.000 0.966 172 D CA 1.167 55.170 54.000 0.005 0.000 0.864 172 D CB -0.091 40.712 40.800 0.005 0.000 0.933 172 D HN 0.347 nan 8.370 nan 0.000 0.499 173 T N 0.325 114.882 114.554 0.006 0.000 2.809 173 T HA -0.089 4.260 4.350 -0.002 0.000 0.260 173 T C 1.976 176.679 174.700 0.004 0.000 1.039 173 T CA 0.767 62.870 62.100 0.005 0.000 1.141 173 T CB -0.031 68.841 68.868 0.006 0.000 0.869 173 T HN 0.192 nan 8.240 nan 0.000 0.437 174 Q N 0.853 120.656 119.800 0.004 0.000 2.046 174 Q HA -0.075 4.264 4.340 -0.002 0.000 0.200 174 Q C 2.312 178.314 176.000 0.003 0.000 0.975 174 Q CA 1.293 57.098 55.803 0.003 0.000 0.836 174 Q CB -0.230 28.510 28.738 0.003 0.000 0.896 174 Q HN 0.515 nan 8.270 nan 0.000 0.428 175 N N 0.340 119.042 118.700 0.003 0.000 2.069 175 N HA -0.195 4.543 4.740 -0.002 0.000 0.191 175 N C 1.691 177.203 175.510 0.002 0.000 1.031 175 N CA 1.161 54.213 53.050 0.003 0.000 0.852 175 N CB -0.069 38.419 38.487 0.003 0.000 1.018 175 N HN 0.097 nan 8.380 nan 0.000 0.423 176 R N 0.901 121.403 120.500 0.003 0.000 2.091 176 R HA -0.223 4.116 4.340 -0.002 0.000 0.238 176 R C 2.226 178.527 176.300 0.002 0.000 1.136 176 R CA 1.683 57.785 56.100 0.002 0.000 0.959 176 R CB -0.143 30.159 30.300 0.003 0.000 0.856 176 R HN 0.373 nan 8.270 nan 0.000 0.437 177 Q N 0.471 120.273 119.800 0.002 0.000 1.993 177 Q HA -0.168 4.171 4.340 -0.002 0.000 0.202 177 Q C 2.138 178.139 176.000 0.002 0.000 0.984 177 Q CA 1.985 57.790 55.803 0.002 0.000 0.837 177 Q CB -0.140 28.599 28.738 0.002 0.000 0.902 177 Q HN 0.428 nan 8.270 nan 0.000 0.423 178 I N 1.257 121.828 120.570 0.002 0.000 2.145 178 I HA -0.339 3.829 4.170 -0.002 0.000 0.244 178 I C 1.955 178.073 176.117 0.001 0.000 1.075 178 I CA 1.544 62.845 61.300 0.001 0.000 1.332 178 I CB -0.559 37.442 38.000 0.002 0.000 1.033 178 I HN 0.379 nan 8.210 nan 0.000 0.410 179 D N 0.353 120.753 120.400 0.001 0.000 2.133 179 D HA -0.235 4.404 4.640 -0.002 0.000 0.195 179 D C 2.187 178.488 176.300 0.001 0.000 0.997 179 D CA 1.298 55.299 54.000 0.001 0.000 0.840 179 D CB -0.234 40.567 40.800 0.001 0.000 0.947 179 D HN 0.279 nan 8.370 nan 0.000 0.452 180 R N 0.395 120.895 120.500 0.001 0.000 2.070 180 R HA -0.078 4.261 4.340 -0.002 0.000 0.233 180 R C 2.567 178.868 176.300 0.001 0.000 1.137 180 R CA 0.967 57.068 56.100 0.001 0.000 0.945 180 R CB -0.400 29.901 30.300 0.001 0.000 0.845 180 R HN 0.152 nan 8.270 nan 0.000 0.430 181 I N 0.488 121.058 120.570 0.001 0.000 2.335 181 I HA -0.330 3.839 4.170 -0.002 0.000 0.251 181 I C 2.446 178.564 176.117 0.001 0.000 1.129 181 I CA 1.380 62.680 61.300 0.001 0.000 1.402 181 I CB -0.130 37.870 38.000 0.001 0.000 1.069 181 I HN 0.416 nan 8.210 nan 0.000 0.424 182 M N -0.181 119.419 119.600 0.001 0.000 2.175 182 M HA -0.202 4.277 4.480 -0.002 0.000 0.264 182 M C 2.037 178.338 176.300 0.001 0.000 1.063 182 M CA 1.707 57.008 55.300 0.001 0.000 1.119 182 M CB -0.238 32.362 32.600 0.001 0.000 1.377 182 M HN 0.174 nan 8.290 nan 0.000 0.415 183 E N -0.017 120.184 120.200 0.001 0.000 2.150 183 E HA -0.182 4.166 4.350 -0.002 0.000 0.193 183 E C 1.733 178.333 176.600 0.001 0.000 0.985 183 E CA 0.943 57.344 56.400 0.001 0.000 0.814 183 E CB 0.029 29.730 29.700 0.001 0.000 0.752 183 E HN 0.474 nan 8.360 nan 0.000 0.466 184 K N 0.054 120.455 120.400 0.001 0.000 2.305 184 K HA 0.079 4.397 4.320 -0.002 0.000 0.199 184 K C 1.942 178.542 176.600 0.001 0.000 1.047 184 K CA 0.581 56.869 56.287 0.001 0.000 0.976 184 K CB 0.273 32.773 32.500 0.001 0.000 0.765 184 K HN 0.009 nan 8.250 nan 0.000 0.474 185 A N 1.377 124.197 122.820 0.001 0.000 1.930 185 A HA -0.150 4.169 4.320 -0.002 0.000 0.215 185 A C 1.747 179.331 177.584 0.001 0.000 1.176 185 A CA 1.553 53.590 52.037 0.001 0.000 0.632 185 A CB -0.259 18.741 19.000 0.001 0.000 0.819 185 A HN 0.201 nan 8.150 nan 0.000 0.445 186 D N -0.795 119.606 120.400 0.001 0.000 2.269 186 D HA -0.071 4.567 4.640 -0.002 0.000 0.208 186 D C 1.919 178.220 176.300 0.000 0.000 0.963 186 D CA 1.354 55.355 54.000 0.000 0.000 0.864 186 D CB 0.007 40.807 40.800 0.001 0.000 0.936 186 D HN 0.291 nan 8.370 nan 0.000 0.505 187 S N -1.131 114.569 115.700 0.000 0.000 2.527 187 S HA 0.027 4.496 4.470 -0.002 0.000 0.222 187 S C 1.475 176.075 174.600 0.000 0.000 0.985 187 S CA 0.348 58.548 58.200 0.000 0.000 0.921 187 S CB -0.156 63.044 63.200 0.000 0.000 0.772 187 S HN 0.192 nan 8.310 nan 0.000 0.529 188 N N 1.065 119.765 118.700 0.000 0.000 2.415 188 N HA 0.149 4.888 4.740 -0.002 0.000 0.174 188 N C 1.348 176.858 175.510 0.000 0.000 1.048 188 N CA 0.475 53.525 53.050 0.000 0.000 0.895 188 N CB -0.039 38.448 38.487 0.000 0.000 1.036 188 N HN 0.345 nan 8.380 nan 0.000 0.449 189 K N 0.019 120.419 120.400 0.000 0.000 2.426 189 K HA 0.123 4.441 4.320 -0.002 0.000 0.193 189 K C 0.453 177.054 176.600 0.000 0.000 1.028 189 K CA 0.758 57.045 56.287 0.000 0.000 1.047 189 K CB 0.319 32.819 32.500 0.000 0.000 0.821 189 K HN 0.000 nan 8.250 nan 0.000 0.513 190 T N -0.355 114.199 114.554 0.000 0.000 3.037 190 T HA 0.092 4.441 4.350 -0.002 0.000 0.251 190 T C 1.496 176.196 174.700 0.000 0.000 1.079 190 T CA 0.129 62.229 62.100 0.000 0.000 1.067 190 T CB 0.240 69.108 68.868 0.000 0.000 0.948 190 T HN 0.180 nan 8.240 nan 0.000 0.496 191 R N 0.359 120.859 120.500 0.000 0.000 2.223 191 R HA 0.305 4.643 4.340 -0.002 0.000 0.198 191 R C 1.979 178.279 176.300 0.000 0.000 0.984 191 R CA 0.341 56.441 56.100 0.000 0.000 1.018 191 R CB 0.018 30.318 30.300 0.000 0.000 0.945 191 R HN 0.331 nan 8.270 nan 0.000 0.479 192 I N 0.611 121.181 120.570 0.000 0.000 2.277 192 I HA -0.198 3.970 4.170 -0.002 0.000 0.243 192 I C 1.183 177.300 176.117 0.000 0.000 1.094 192 I CA 1.092 62.392 61.300 0.000 0.000 1.393 192 I CB -0.077 37.923 38.000 0.000 0.000 1.078 192 I HN 0.117 nan 8.210 nan 0.000 0.417 193 D N 0.452 120.852 120.400 0.000 0.000 2.219 193 D HA -0.204 4.435 4.640 -0.002 0.000 0.205 193 D C 1.938 178.238 176.300 0.000 0.000 0.970 193 D CA 0.902 54.902 54.000 0.000 0.000 0.851 193 D CB -0.069 40.731 40.800 0.000 0.000 0.943 193 D HN 0.414 nan 8.370 nan 0.000 0.488 194 E N 0.529 120.729 120.200 0.000 0.000 2.072 194 E HA -0.117 4.232 4.350 -0.002 0.000 0.191 194 E C 1.741 178.341 176.600 0.000 0.000 0.985 194 E CA 0.999 57.399 56.400 0.000 0.000 0.801 194 E CB 0.098 29.799 29.700 0.000 0.000 0.750 194 E HN 0.137 nan 8.360 nan 0.000 0.452 195 A N 0.516 123.336 122.820 0.000 0.000 2.081 195 A HA -0.006 4.312 4.320 -0.002 0.000 0.214 195 A C 1.800 179.384 177.584 0.000 0.000 1.158 195 A CA 0.660 52.697 52.037 0.000 0.000 0.724 195 A CB -0.191 18.809 19.000 0.000 0.000 0.826 195 A HN 0.192 nan 8.150 nan 0.000 0.463 196 N N -0.214 118.486 118.700 0.000 0.000 2.463 196 N HA -0.011 4.728 4.740 -0.002 0.000 0.181 196 N C 1.375 176.885 175.510 0.000 0.000 1.078 196 N CA 0.653 53.703 53.050 0.000 0.000 0.902 196 N CB -0.069 38.418 38.487 0.000 0.000 0.970 196 N HN 0.564 nan 8.380 nan 0.000 0.451 197 Q N -0.778 119.022 119.800 0.000 0.000 2.280 197 Q HA 0.233 4.571 4.340 -0.002 0.000 0.201 197 Q C 0.675 176.675 176.000 0.000 0.000 0.890 197 Q CA -0.011 55.792 55.803 0.000 0.000 0.947 197 Q CB 0.605 29.343 28.738 0.000 0.000 1.081 197 Q HN 0.191 nan 8.270 nan 0.000 0.502 198 R N -0.682 119.818 120.500 0.000 0.000 2.393 198 R HA 0.234 4.573 4.340 -0.002 0.000 0.244 198 R C 1.303 177.603 176.300 0.000 0.000 0.920 198 R CA 0.245 56.345 56.100 0.000 0.000 1.076 198 R CB 0.527 30.827 30.300 0.000 0.000 1.119 198 R HN 0.073 nan 8.270 nan 0.000 0.524 199 A N 0.360 123.180 122.820 0.000 0.000 1.997 199 A HA 0.091 4.410 4.320 -0.002 0.000 0.212 199 A C 1.144 178.728 177.584 0.000 0.000 1.178 199 A CA 0.650 52.688 52.037 0.000 0.000 0.698 199 A CB 0.174 19.174 19.000 0.000 0.000 0.842 199 A HN 0.088 nan 8.150 nan 0.000 0.458 200 T N 0.000 114.554 114.554 0.000 0.000 3.816 200 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 200 T CA 0.000 62.100 62.100 0.000 0.000 1.349 200 T CB 0.000 68.868 68.868 0.000 0.000 0.612 200 T HN 0.000 nan 8.240 nan 0.000 0.658