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 3g1i_1_B DATA FIRST_RESID 152 DATA SEQUENCE PWADIMQGPS ESFVDFANRL IKAVEGSDLP PSARAPVIID CFRQKSQPDI DATA SEQUENCE QQLIRTAPST LTTPGEIIKY VLDRQ 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 P HA 0.000 nan 4.420 nan 0.000 0.000 152 P C 0.000 177.253 177.300 -0.078 0.000 0.000 152 P CA 0.000 63.022 63.100 -0.130 0.000 0.000 152 P CB 0.000 31.681 31.700 -0.031 0.000 0.000 153 W N 1.680 122.972 121.300 -0.013 0.000 2.350 153 W HA 0.040 4.698 4.660 -0.003 0.000 0.289 153 W C 1.196 177.709 176.519 -0.010 0.000 1.215 153 W CA 1.014 58.345 57.345 -0.023 0.000 1.236 153 W CB -1.505 27.928 29.460 -0.044 0.000 1.130 153 W HN -0.025 nan 8.180 nan 0.000 0.541 154 A N 1.084 123.422 122.820 -0.803 0.000 2.121 154 A HA -0.140 4.177 4.320 -0.004 0.000 0.218 154 A C 1.582 179.002 177.584 -0.274 0.000 1.154 154 A CA 1.613 53.124 52.037 -0.876 0.000 0.679 154 A CB -0.653 17.595 19.000 -1.252 0.000 0.795 154 A HN 0.294 nan 8.150 nan 0.000 0.458 155 D N -0.736 119.566 120.400 -0.164 0.000 2.369 155 D HA 0.194 4.831 4.640 -0.004 0.000 0.211 155 D C 0.169 176.488 176.300 0.033 0.000 1.077 155 D CA -0.041 53.923 54.000 -0.060 0.000 0.842 155 D CB 0.293 41.051 40.800 -0.070 0.000 0.947 155 D HN 0.394 nan 8.370 nan 0.000 0.509 156 I N 1.699 122.325 120.570 0.094 0.000 2.556 156 I HA 0.062 4.229 4.170 -0.004 0.000 0.284 156 I C 0.353 176.621 176.117 0.252 0.000 1.114 156 I CA 0.605 62.012 61.300 0.178 0.000 1.418 156 I CB 0.408 38.530 38.000 0.203 0.000 1.394 156 I HN -0.332 nan 8.210 nan 0.000 0.552 157 M N 5.556 125.295 119.600 0.232 0.000 2.501 157 M HA 0.310 4.787 4.480 -0.004 0.000 0.293 157 M C -0.597 175.675 176.300 -0.047 0.000 1.192 157 M CA -0.682 54.696 55.300 0.130 0.000 0.886 157 M CB 2.264 34.887 32.600 0.037 0.000 1.710 157 M HN 0.479 nan 8.290 nan 0.000 0.457 158 Q N 0.983 120.413 119.800 -0.617 0.000 2.337 158 Q HA 0.362 4.700 4.340 -0.004 0.000 0.270 158 Q C -0.031 175.812 176.000 -0.261 0.000 1.002 158 Q CA -0.064 55.251 55.803 -0.814 0.000 0.888 158 Q CB 1.041 29.055 28.738 -1.208 0.000 1.222 158 Q HN 0.886 nan 8.270 nan 0.000 0.400 159 G N 3.647 112.380 108.800 -0.112 0.000 2.476 159 G HA2 0.236 4.193 3.960 -0.004 0.000 0.269 159 G HA3 0.236 4.193 3.960 -0.004 0.000 0.269 159 G C -1.778 173.096 174.900 -0.043 0.000 1.195 159 G CA -1.149 43.926 45.100 -0.043 0.000 0.843 159 G HN 0.637 nan 8.290 nan 0.000 0.545 160 P HA -0.106 nan 4.420 nan 0.000 0.221 160 P C 1.396 178.693 177.300 -0.005 0.000 1.145 160 P CA 1.531 64.619 63.100 -0.019 0.000 0.795 160 P CB 0.335 32.027 31.700 -0.013 0.000 0.775 161 S N -2.469 113.233 115.700 0.003 0.000 2.578 161 S HA 0.128 4.595 4.470 -0.004 0.000 0.231 161 S C 0.563 175.178 174.600 0.026 0.000 0.994 161 S CA -0.513 57.695 58.200 0.013 0.000 0.956 161 S CB -0.400 62.807 63.200 0.013 0.000 0.870 161 S HN 0.061 nan 8.310 nan 0.000 0.494 162 E N 3.200 123.417 120.200 0.029 0.000 2.223 162 E HA 0.306 4.653 4.350 -0.004 0.000 0.282 162 E C 0.143 176.791 176.600 0.080 0.000 1.046 162 E CA -0.347 56.087 56.400 0.056 0.000 0.857 162 E CB 0.771 30.512 29.700 0.068 0.000 1.055 162 E HN 0.518 nan 8.360 nan 0.000 0.409 163 S N 3.804 119.556 115.700 0.087 0.000 2.569 163 S HA -0.099 4.368 4.470 -0.004 0.000 0.274 163 S C 0.881 175.591 174.600 0.182 0.000 1.353 163 S CA -0.484 57.786 58.200 0.116 0.000 1.023 163 S CB 0.496 63.750 63.200 0.090 0.000 0.876 163 S HN 0.643 nan 8.310 nan 0.000 0.540 164 F N 2.500 122.495 119.950 0.075 0.000 2.134 164 F HA -0.071 4.453 4.527 -0.005 0.000 0.299 164 F C 2.385 178.271 175.800 0.144 0.000 1.097 164 F CA 1.842 59.916 58.000 0.123 0.000 1.264 164 F CB -0.818 38.208 39.000 0.042 0.000 1.001 164 F HN 0.510 nan 8.300 nan 0.000 0.479 165 V N 0.279 120.227 119.914 0.058 0.000 2.332 165 V HA -0.286 3.831 4.120 -0.004 0.000 0.248 165 V C 1.948 178.007 176.094 -0.059 0.000 1.055 165 V CA 2.730 65.007 62.300 -0.040 0.000 1.038 165 V CB -0.573 31.274 31.823 0.041 0.000 0.651 165 V HN 0.309 nan 8.190 nan 0.000 0.450 166 D N -0.530 119.877 120.400 0.012 0.000 2.117 166 D HA -0.150 4.487 4.640 -0.004 0.000 0.198 166 D C 1.818 178.145 176.300 0.045 0.000 0.982 166 D CA 1.656 55.673 54.000 0.029 0.000 0.828 166 D CB -0.437 40.399 40.800 0.059 0.000 0.967 166 D HN 0.578 nan 8.370 nan 0.000 0.464 167 F N 1.828 121.724 119.950 -0.091 0.000 2.095 167 F HA -0.206 4.319 4.527 -0.004 0.000 0.298 167 F C 2.130 177.871 175.800 -0.097 0.000 1.104 167 F CA 1.717 59.667 58.000 -0.082 0.000 1.232 167 F CB -0.573 38.384 39.000 -0.073 0.000 0.987 167 F HN -0.048 nan 8.300 nan 0.000 0.475 168 A N 0.686 123.249 122.820 -0.428 0.000 1.877 168 A HA -0.226 4.092 4.320 -0.004 0.000 0.216 168 A C 2.127 179.585 177.584 -0.209 0.000 1.186 168 A CA 1.928 53.746 52.037 -0.364 0.000 0.620 168 A CB -1.034 17.717 19.000 -0.414 0.000 0.822 168 A HN 0.542 nan 8.150 nan 0.000 0.443 169 N N -0.416 118.198 118.700 -0.143 0.000 2.084 169 N HA -0.177 4.561 4.740 -0.004 0.000 0.190 169 N C 1.844 177.298 175.510 -0.093 0.000 1.030 169 N CA 1.572 54.569 53.050 -0.088 0.000 0.849 169 N CB -0.526 37.932 38.487 -0.048 0.000 1.012 169 N HN 0.625 nan 8.380 nan 0.000 0.423 170 R N 0.524 120.972 120.500 -0.087 0.000 2.091 170 R HA -0.113 4.224 4.340 -0.004 0.000 0.238 170 R C 2.133 178.367 176.300 -0.110 0.000 1.136 170 R CA 1.115 57.179 56.100 -0.060 0.000 0.959 170 R CB -0.310 29.992 30.300 0.003 0.000 0.856 170 R HN 0.183 nan 8.270 nan 0.000 0.437 171 L N 0.520 121.596 121.223 -0.244 0.000 2.044 171 L HA -0.011 4.327 4.340 -0.004 0.000 0.205 171 L C 1.972 178.705 176.870 -0.228 0.000 1.075 171 L CA 1.558 56.225 54.840 -0.289 0.000 0.747 171 L CB -0.278 41.422 42.059 -0.598 0.000 0.903 171 L HN 0.216 nan 8.230 nan 0.000 0.435 172 I N -0.312 120.124 120.570 -0.223 0.000 2.226 172 I HA -0.319 3.848 4.170 -0.004 0.000 0.245 172 I C 2.422 178.468 176.117 -0.118 0.000 1.100 172 I CA 1.455 62.651 61.300 -0.173 0.000 1.374 172 I CB -0.345 37.581 38.000 -0.122 0.000 1.057 172 I HN 0.285 nan 8.210 nan 0.000 0.413 173 K N 0.854 121.201 120.400 -0.088 0.000 2.009 173 K HA -0.170 4.147 4.320 -0.004 0.000 0.210 173 K C 2.276 178.851 176.600 -0.041 0.000 1.049 173 K CA 1.668 57.922 56.287 -0.054 0.000 0.929 173 K CB -0.365 32.112 32.500 -0.037 0.000 0.714 173 K HN 0.307 nan 8.250 nan 0.000 0.440 174 A N 1.031 123.832 122.820 -0.031 0.000 1.933 174 A HA -0.116 4.201 4.320 -0.004 0.000 0.218 174 A C 2.391 179.981 177.584 0.010 0.000 1.175 174 A CA 1.400 53.446 52.037 0.015 0.000 0.628 174 A CB -0.583 18.450 19.000 0.054 0.000 0.814 174 A HN 0.085 nan 8.150 nan 0.000 0.444 175 V N -0.167 119.706 119.914 -0.068 0.000 2.323 175 V HA -0.226 3.891 4.120 -0.004 0.000 0.244 175 V C 2.378 178.385 176.094 -0.145 0.000 1.041 175 V CA 2.155 64.353 62.300 -0.171 0.000 1.025 175 V CB -0.767 30.884 31.823 -0.287 0.000 0.656 175 V HN 0.632 nan 8.190 nan 0.000 0.451 176 E N 0.321 120.454 120.200 -0.111 0.000 2.118 176 E HA -0.172 4.175 4.350 -0.004 0.000 0.195 176 E C 2.123 178.692 176.600 -0.052 0.000 0.992 176 E CA 1.290 57.640 56.400 -0.083 0.000 0.804 176 E CB -0.383 29.276 29.700 -0.069 0.000 0.741 176 E HN 0.630 nan 8.360 nan 0.000 0.458 177 G N 0.840 109.622 108.800 -0.031 0.000 2.985 177 G HA2 -0.069 3.888 3.960 -0.004 0.000 0.209 177 G HA3 -0.069 3.888 3.960 -0.004 0.000 0.209 177 G C 0.624 175.532 174.900 0.014 0.000 1.165 177 G CA 0.303 45.398 45.100 -0.007 0.000 0.776 177 G HN 0.251 nan 8.290 nan 0.000 0.541 178 S N -0.640 115.070 115.700 0.017 0.000 2.661 178 S HA 0.237 4.704 4.470 -0.004 0.000 0.265 178 S C 0.246 174.873 174.600 0.044 0.000 1.225 178 S CA -0.372 57.873 58.200 0.074 0.000 0.986 178 S CB 1.435 64.719 63.200 0.140 0.000 1.008 178 S HN -0.063 nan 8.310 nan 0.000 0.565 179 D N -0.050 120.401 120.400 0.085 0.000 2.870 179 D HA 0.295 4.933 4.640 -0.004 0.000 0.241 179 D C -0.540 175.785 176.300 0.042 0.000 1.234 179 D CA -0.060 53.975 54.000 0.057 0.000 0.844 179 D CB -0.918 39.924 40.800 0.070 0.000 1.051 179 D HN 0.426 nan 8.370 nan 0.000 0.469 180 L N 1.500 122.715 121.223 -0.014 0.000 2.322 180 L HA 0.450 4.787 4.340 -0.004 0.000 0.279 180 L C -1.778 175.051 176.870 -0.069 0.000 1.036 180 L CA -1.928 52.870 54.840 -0.070 0.000 0.807 180 L CB 1.532 43.459 42.059 -0.220 0.000 1.226 180 L HN 0.015 nan 8.230 nan 0.000 0.433 181 P HA 0.114 nan 4.420 nan 0.000 0.269 181 P C -2.378 174.876 177.300 -0.077 0.000 1.215 181 P CA -1.284 61.783 63.100 -0.054 0.000 0.780 181 P CB 0.313 31.988 31.700 -0.041 0.000 0.898 182 P HA -0.193 nan 4.420 nan 0.000 0.216 182 P C 1.744 178.998 177.300 -0.077 0.000 1.150 182 P CA 1.998 65.056 63.100 -0.071 0.000 0.843 182 P CB -0.374 31.295 31.700 -0.052 0.000 0.787 183 S N -1.224 114.438 115.700 -0.064 0.000 2.500 183 S HA -0.039 4.428 4.470 -0.004 0.000 0.239 183 S C 1.773 176.325 174.600 -0.080 0.000 0.989 183 S CA 1.055 59.219 58.200 -0.061 0.000 0.951 183 S CB -0.960 62.214 63.200 -0.044 0.000 0.759 183 S HN 0.137 nan 8.310 nan 0.000 0.523 184 A N 1.008 123.764 122.820 -0.107 0.000 2.303 184 A HA 0.391 4.708 4.320 -0.004 0.000 0.217 184 A C 2.156 179.612 177.584 -0.213 0.000 1.205 184 A CA -0.267 51.683 52.037 -0.144 0.000 0.875 184 A CB -0.066 18.846 19.000 -0.145 0.000 0.910 184 A HN 0.462 nan 8.150 nan 0.000 0.501 185 R N -0.004 120.377 120.500 -0.197 0.000 2.062 185 R HA -0.030 4.308 4.340 -0.004 0.000 0.231 185 R C 2.504 178.668 176.300 -0.227 0.000 1.136 185 R CA 1.321 57.277 56.100 -0.240 0.000 0.948 185 R CB -0.416 29.771 30.300 -0.188 0.000 0.845 185 R HN 0.427 nan 8.270 nan 0.000 0.430 186 A N 1.764 124.489 122.820 -0.158 0.000 1.883 186 A HA -0.092 4.226 4.320 -0.004 0.000 0.217 186 A C -0.418 177.082 177.584 -0.140 0.000 1.186 186 A CA 1.254 53.212 52.037 -0.131 0.000 0.624 186 A CB -1.438 17.517 19.000 -0.076 0.000 0.822 186 A HN 0.178 nan 8.150 nan 0.000 0.444 187 P HA -0.102 nan 4.420 nan 0.000 0.215 187 P C 1.669 178.878 177.300 -0.152 0.000 1.153 187 P CA 1.234 64.269 63.100 -0.108 0.000 0.853 187 P CB -0.118 31.528 31.700 -0.089 0.000 0.788 188 V N -0.531 119.233 119.914 -0.250 0.000 2.343 188 V HA -0.233 3.885 4.120 -0.004 0.000 0.247 188 V C 2.332 178.236 176.094 -0.316 0.000 1.051 188 V CA 1.638 63.727 62.300 -0.352 0.000 1.036 188 V CB -1.016 30.373 31.823 -0.724 0.000 0.654 188 V HN 0.036 nan 8.190 nan 0.000 0.451 189 I N -0.437 119.913 120.570 -0.367 0.000 2.179 189 I HA -0.264 3.903 4.170 -0.004 0.000 0.242 189 I C 2.243 178.016 176.117 -0.574 0.000 1.088 189 I CA 1.844 62.828 61.300 -0.527 0.000 1.357 189 I CB -0.324 37.359 38.000 -0.527 0.000 1.051 189 I HN 0.219 nan 8.210 nan 0.000 0.409 190 I N 0.567 120.973 120.570 -0.273 0.000 2.179 190 I HA -0.330 3.837 4.170 -0.004 0.000 0.242 190 I C 2.232 178.372 176.117 0.038 0.000 1.088 190 I CA 1.861 63.142 61.300 -0.031 0.000 1.357 190 I CB -0.498 37.523 38.000 0.035 0.000 1.051 190 I HN 0.288 nan 8.210 nan 0.000 0.409 191 D N 0.176 120.570 120.400 -0.009 0.000 2.104 191 D HA -0.262 4.375 4.640 -0.004 0.000 0.194 191 D C 2.331 178.692 176.300 0.102 0.000 0.994 191 D CA 1.527 55.559 54.000 0.052 0.000 0.830 191 D CB -0.078 40.746 40.800 0.040 0.000 0.959 191 D HN 0.399 nan 8.370 nan 0.000 0.452 192 C N -0.470 118.859 119.300 0.048 0.000 2.429 192 C HA -0.117 4.340 4.460 -0.004 0.000 0.277 192 C C 2.454 177.647 174.990 0.338 0.000 1.262 192 C CA 0.348 59.455 59.018 0.148 0.000 1.733 192 C CB -1.791 25.983 27.740 0.056 0.000 2.010 192 C HN 0.346 nan 8.230 nan 0.000 0.483 193 F N 1.449 121.548 119.950 0.249 0.000 2.069 193 F HA -0.078 4.447 4.527 -0.003 0.000 0.298 193 F C 2.642 178.606 175.800 0.274 0.000 1.113 193 F CA 1.685 59.903 58.000 0.362 0.000 1.214 193 F CB -1.180 38.002 39.000 0.304 0.000 0.978 193 F HN 0.248 nan 8.300 nan 0.000 0.474 194 R N -0.528 120.199 120.500 0.378 0.000 2.115 194 R HA -0.159 4.179 4.340 -0.004 0.000 0.230 194 R C 2.104 178.512 176.300 0.180 0.000 1.111 194 R CA 1.404 57.640 56.100 0.227 0.000 0.976 194 R CB -0.272 30.122 30.300 0.155 0.000 0.870 194 R HN 0.414 nan 8.270 nan 0.000 0.445 195 Q N -0.232 119.685 119.800 0.195 0.000 2.322 195 Q HA 0.049 4.386 4.340 -0.004 0.000 0.250 195 Q C 0.754 176.840 176.000 0.142 0.000 0.853 195 Q CA 0.386 56.275 55.803 0.143 0.000 0.951 195 Q CB 0.877 29.689 28.738 0.123 0.000 1.114 195 Q HN 0.101 nan 8.270 nan 0.000 0.523 196 K N 0.548 121.071 120.400 0.204 0.000 2.438 196 K HA 0.164 4.481 4.320 -0.004 0.000 0.206 196 K C 0.460 177.096 176.600 0.061 0.000 1.081 196 K CA 0.162 56.546 56.287 0.162 0.000 1.053 196 K CB 1.376 34.009 32.500 0.222 0.000 0.908 196 K HN 0.107 nan 8.250 nan 0.000 0.556 197 S N 0.678 116.449 115.700 0.120 0.000 2.617 197 S HA 0.112 4.579 4.470 -0.004 0.000 0.255 197 S C 0.513 175.060 174.600 -0.089 0.000 1.318 197 S CA -0.681 57.479 58.200 -0.067 0.000 0.978 197 S CB 0.638 63.989 63.200 0.250 0.000 0.961 197 S HN 0.003 nan 8.310 nan 0.000 0.582 198 Q N 0.873 120.610 119.800 -0.105 0.000 2.432 198 Q HA 0.153 4.490 4.340 -0.004 0.000 0.264 198 Q C -1.510 174.475 176.000 -0.024 0.000 1.035 198 Q CA -1.486 54.280 55.803 -0.063 0.000 0.908 198 Q CB -0.153 28.555 28.738 -0.051 0.000 1.280 198 Q HN 0.460 nan 8.270 nan 0.000 0.455 199 P HA -0.174 nan 4.420 nan 0.000 0.216 199 P C 0.352 177.647 177.300 -0.008 0.000 1.153 199 P CA 1.378 64.474 63.100 -0.007 0.000 0.858 199 P CB 0.314 32.009 31.700 -0.007 0.000 0.789 200 D N -1.435 118.954 120.400 -0.018 0.000 2.224 200 D HA -0.077 4.560 4.640 -0.004 0.000 0.205 200 D C 1.850 178.128 176.300 -0.037 0.000 0.965 200 D CA 0.766 54.752 54.000 -0.024 0.000 0.852 200 D CB -0.426 40.356 40.800 -0.029 0.000 0.947 200 D HN 0.103 nan 8.370 nan 0.000 0.494 201 I N 0.756 121.298 120.570 -0.046 0.000 2.406 201 I HA -0.140 4.028 4.170 -0.004 0.000 0.249 201 I C 2.151 178.249 176.117 -0.031 0.000 1.122 201 I CA 0.860 62.109 61.300 -0.085 0.000 1.431 201 I CB -0.931 37.000 38.000 -0.115 0.000 1.087 201 I HN 0.072 nan 8.210 nan 0.000 0.424 202 Q N 0.281 120.088 119.800 0.013 0.000 2.096 202 Q HA -0.222 4.115 4.340 -0.004 0.000 0.204 202 Q C 2.206 178.223 176.000 0.028 0.000 0.982 202 Q CA 1.272 57.101 55.803 0.043 0.000 0.850 202 Q CB -0.073 28.694 28.738 0.049 0.000 0.901 202 Q HN 0.492 nan 8.270 nan 0.000 0.422 203 Q N 0.272 120.080 119.800 0.014 0.000 2.123 203 Q HA -0.107 4.231 4.340 -0.004 0.000 0.199 203 Q C 2.169 178.183 176.000 0.024 0.000 0.966 203 Q CA 0.761 56.574 55.803 0.015 0.000 0.845 203 Q CB -0.338 28.404 28.738 0.007 0.000 0.907 203 Q HN 0.293 nan 8.270 nan 0.000 0.439 204 L N 0.668 121.901 121.223 0.016 0.000 2.017 204 L HA -0.122 4.216 4.340 -0.004 0.000 0.208 204 L C 2.070 179.017 176.870 0.127 0.000 1.073 204 L CA 1.501 56.375 54.840 0.057 0.000 0.745 204 L CB -0.556 41.500 42.059 -0.005 0.000 0.894 204 L HN 0.110 nan 8.230 nan 0.000 0.432 205 I N -0.631 119.974 120.570 0.060 0.000 2.361 205 I HA -0.280 3.887 4.170 -0.004 0.000 0.251 205 I C 2.669 178.773 176.117 -0.022 0.000 1.133 205 I CA 1.257 62.568 61.300 0.018 0.000 1.413 205 I CB -0.407 37.612 38.000 0.032 0.000 1.073 205 I HN 0.322 nan 8.210 nan 0.000 0.424 206 R N 0.899 121.405 120.500 0.010 0.000 2.152 206 R HA -0.183 4.154 4.340 -0.004 0.000 0.232 206 R C 2.197 178.490 176.300 -0.011 0.000 1.117 206 R CA 1.935 58.036 56.100 0.002 0.000 0.981 206 R CB -0.258 30.051 30.300 0.016 0.000 0.870 206 R HN 0.489 nan 8.270 nan 0.000 0.451 207 T N -2.451 112.109 114.554 0.011 0.000 3.088 207 T HA 0.273 4.620 4.350 -0.004 0.000 0.259 207 T C 0.728 175.393 174.700 -0.058 0.000 1.122 207 T CA 0.224 62.337 62.100 0.022 0.000 1.095 207 T CB 0.075 69.002 68.868 0.098 0.000 0.930 207 T HN 0.275 nan 8.240 nan 0.000 0.508 208 A N 3.014 125.675 122.820 -0.265 0.000 2.483 208 A HA 0.505 4.823 4.320 -0.004 0.000 0.238 208 A C -2.055 175.313 177.584 -0.360 0.000 1.070 208 A CA -1.176 50.428 52.037 -0.722 0.000 0.770 208 A CB -0.407 18.011 19.000 -0.971 0.000 1.008 208 A HN 0.336 nan 8.150 nan 0.000 0.497 209 P HA 0.067 nan 4.420 nan 0.000 0.267 209 P C 0.915 178.139 177.300 -0.128 0.000 1.200 209 P CA 0.393 63.407 63.100 -0.144 0.000 0.772 209 P CB 0.658 32.305 31.700 -0.089 0.000 0.855 210 S N -0.067 115.589 115.700 -0.074 0.000 2.507 210 S HA -0.129 4.338 4.470 -0.004 0.000 0.235 210 S C 1.350 175.924 174.600 -0.043 0.000 0.988 210 S CA 1.362 59.530 58.200 -0.054 0.000 0.944 210 S CB -1.364 61.816 63.200 -0.033 0.000 0.762 210 S HN 0.606 nan 8.310 nan 0.000 0.526 211 T N -0.038 114.490 114.554 -0.044 0.000 3.129 211 T HA 0.338 4.685 4.350 -0.004 0.000 0.251 211 T C 0.427 175.111 174.700 -0.028 0.000 1.117 211 T CA -0.302 61.782 62.100 -0.027 0.000 1.034 211 T CB -0.599 68.259 68.868 -0.017 0.000 0.968 211 T HN 0.380 nan 8.240 nan 0.000 0.526 212 L N 3.030 124.222 121.223 -0.051 0.000 2.268 212 L HA 0.401 4.738 4.340 -0.004 0.000 0.289 212 L C 1.244 178.105 176.870 -0.016 0.000 1.064 212 L CA -0.421 54.396 54.840 -0.039 0.000 0.824 212 L CB 0.708 42.714 42.059 -0.088 0.000 1.202 212 L HN 0.326 nan 8.230 nan 0.000 0.433 213 T N -2.920 111.637 114.554 0.005 0.000 3.043 213 T HA 0.093 4.441 4.350 -0.004 0.000 0.272 213 T C 0.607 175.321 174.700 0.022 0.000 0.990 213 T CA 0.042 62.147 62.100 0.009 0.000 0.897 213 T CB 0.328 69.197 68.868 0.001 0.000 1.111 213 T HN 0.528 nan 8.240 nan 0.000 0.529 214 T N -0.840 113.736 114.554 0.037 0.000 2.932 214 T HA 0.595 4.942 4.350 -0.004 0.000 0.289 214 T C -2.303 172.456 174.700 0.098 0.000 1.039 214 T CA -1.924 60.205 62.100 0.047 0.000 1.024 214 T CB 2.017 70.908 68.868 0.038 0.000 1.090 214 T HN -0.305 nan 8.240 nan 0.000 0.496 215 P HA -0.009 nan 4.420 nan 0.000 0.216 215 P C 1.819 179.263 177.300 0.240 0.000 1.153 215 P CA 1.454 64.707 63.100 0.255 0.000 0.858 215 P CB -0.392 31.406 31.700 0.163 0.000 0.789 216 G N 0.058 108.940 108.800 0.137 0.000 2.446 216 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.217 216 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.217 216 G C 1.485 176.447 174.900 0.104 0.000 1.168 216 G CA 0.724 45.888 45.100 0.106 0.000 0.771 216 G HN 0.283 nan 8.290 nan 0.000 0.551 217 E N -0.119 120.136 120.200 0.093 0.000 2.110 217 E HA -0.058 4.289 4.350 -0.004 0.000 0.193 217 E C 2.489 179.152 176.600 0.106 0.000 0.988 217 E CA 0.601 57.052 56.400 0.084 0.000 0.804 217 E CB -0.126 29.608 29.700 0.057 0.000 0.745 217 E HN 0.508 nan 8.360 nan 0.000 0.458 218 I N 0.688 121.329 120.570 0.119 0.000 2.252 218 I HA -0.243 3.924 4.170 -0.004 0.000 0.245 218 I C 2.234 178.409 176.117 0.097 0.000 1.102 218 I CA 0.856 62.222 61.300 0.110 0.000 1.385 218 I CB -0.141 37.958 38.000 0.164 0.000 1.064 218 I HN 0.101 nan 8.210 nan 0.000 0.414 219 I N 0.822 121.465 120.570 0.121 0.000 2.163 219 I HA -0.344 3.823 4.170 -0.004 0.000 0.243 219 I C 2.656 178.859 176.117 0.144 0.000 1.085 219 I CA 1.512 62.930 61.300 0.196 0.000 1.347 219 I CB -0.435 37.653 38.000 0.147 0.000 1.044 219 I HN 0.201 nan 8.210 nan 0.000 0.408 220 K N 0.551 121.018 120.400 0.112 0.000 2.032 220 K HA -0.290 4.027 4.320 -0.004 0.000 0.209 220 K C 2.419 179.061 176.600 0.069 0.000 1.048 220 K CA 1.937 58.273 56.287 0.083 0.000 0.927 220 K CB -0.420 32.128 32.500 0.080 0.000 0.712 220 K HN 0.226 nan 8.250 nan 0.000 0.441 221 Y N 1.161 121.442 120.300 -0.032 0.000 2.128 221 Y HA -0.270 4.278 4.550 -0.003 0.000 0.284 221 Y C 1.938 177.770 175.900 -0.113 0.000 1.154 221 Y CA 1.772 59.837 58.100 -0.059 0.000 1.149 221 Y CB -0.242 38.186 38.460 -0.054 0.000 0.976 221 Y HN -0.116 nan 8.280 nan 0.000 0.505 222 V N 0.409 120.283 119.914 -0.067 0.000 2.295 222 V HA -0.332 3.785 4.120 -0.004 0.000 0.246 222 V C 2.447 178.393 176.094 -0.247 0.000 1.049 222 V CA 2.058 64.177 62.300 -0.303 0.000 1.024 222 V CB -0.798 30.548 31.823 -0.794 0.000 0.648 222 V HN 0.448 nan 8.190 nan 0.000 0.447 223 L N -0.118 121.038 121.223 -0.112 0.000 2.083 223 L HA -0.196 4.142 4.340 -0.004 0.000 0.209 223 L C 2.294 179.112 176.870 -0.085 0.000 1.083 223 L CA 1.593 56.407 54.840 -0.044 0.000 0.752 223 L CB -0.771 41.310 42.059 0.036 0.000 0.899 223 L HN 0.358 nan 8.230 nan 0.000 0.433 224 D N -0.214 120.114 120.400 -0.120 0.000 2.224 224 D HA -0.101 4.536 4.640 -0.004 0.000 0.205 224 D C 2.165 178.348 176.300 -0.195 0.000 0.965 224 D CA 1.076 54.993 54.000 -0.139 0.000 0.852 224 D CB 0.101 40.817 40.800 -0.139 0.000 0.947 224 D HN 0.258 nan 8.370 nan 0.000 0.494 225 R N -0.303 120.028 120.500 -0.281 0.000 2.394 225 R HA 0.133 4.470 4.340 -0.004 0.000 0.220 225 R C 0.920 177.092 176.300 -0.214 0.000 0.887 225 R CA -0.171 55.748 56.100 -0.301 0.000 1.034 225 R CB 0.591 30.570 30.300 -0.536 0.000 1.179 225 R HN 0.280 nan 8.270 nan 0.000 0.561 226 Q N 0.000 119.684 119.800 -0.193 0.000 2.315 226 Q HA 0.000 4.337 4.340 -0.004 0.000 0.214 226 Q CA 0.000 55.715 55.803 -0.147 0.000 1.022 226 Q CB 0.000 28.645 28.738 -0.154 0.000 1.108 226 Q HN 0.000 nan 8.270 nan 0.000 0.481