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 3coa_1_C DATA FIRST_RESID 156 DATA SEQUENCE RRNAWGNLSY ADLITKAIES SAEKRLTLSQ IYEWMVKSVP YFKDKGDSNS DATA SEQUENCE SAGWKNSIRH NLSLHSKFIR VQNEGTGKSS WWMLNP 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 156 R HA 0.000 nan 4.340 nan 0.000 0.208 156 R C 0.000 176.172 176.300 -0.214 0.000 0.893 156 R CA 0.000 56.003 56.100 -0.161 0.000 0.921 156 R CB 0.000 30.192 30.300 -0.179 0.000 0.687 157 R N 1.233 121.602 120.500 -0.218 0.000 2.112 157 R HA -0.100 4.243 4.340 0.004 0.000 0.242 157 R C 0.271 176.338 176.300 -0.389 0.000 1.137 157 R CA 1.877 57.831 56.100 -0.243 0.000 0.944 157 R CB 0.131 30.312 30.300 -0.198 0.000 0.857 157 R HN 0.490 nan 8.270 nan 0.000 0.435 158 N N -2.512 115.802 118.700 -0.643 0.000 2.545 158 N HA 0.206 4.948 4.740 0.004 0.000 0.289 158 N C -0.148 174.783 175.510 -0.965 0.000 1.279 158 N CA 0.182 52.624 53.050 -1.014 0.000 0.824 158 N CB 1.270 38.519 38.487 -2.063 0.000 1.395 158 N HN 0.111 nan 8.380 nan 0.000 0.526 159 A N -0.201 122.009 122.820 -1.016 0.000 2.172 159 A HA -0.103 4.219 4.320 0.004 0.000 0.216 159 A C 1.046 178.120 177.584 -0.850 0.000 1.154 159 A CA 1.042 52.563 52.037 -0.860 0.000 0.701 159 A CB -0.834 17.565 19.000 -1.002 0.000 0.789 159 A HN 0.805 nan 8.150 nan 0.000 0.465 160 W N -2.645 118.288 121.300 -0.612 0.000 3.127 160 W HA 0.518 5.181 4.660 0.005 0.000 0.344 160 W C 0.544 176.967 176.519 -0.159 0.000 1.151 160 W CA -0.152 56.977 57.345 -0.360 0.000 1.765 160 W CB -0.388 28.936 29.460 -0.226 0.000 1.085 160 W HN 0.585 nan 8.180 nan 0.000 0.596 161 G N 1.118 109.662 108.800 -0.427 0.000 2.298 161 G HA2 -0.223 3.739 3.960 0.004 0.000 0.309 161 G HA3 -0.223 3.739 3.960 0.004 0.000 0.309 161 G C 0.045 174.771 174.900 -0.289 0.000 1.279 161 G CA -0.130 44.842 45.100 -0.213 0.000 1.042 161 G HN -0.028 nan 8.290 nan 0.000 0.480 162 N N -0.052 118.584 118.700 -0.108 0.000 2.353 162 N HA 0.149 4.892 4.740 0.004 0.000 0.185 162 N C 0.969 176.489 175.510 0.017 0.000 1.098 162 N CA 0.219 53.219 53.050 -0.084 0.000 0.872 162 N CB 0.074 38.534 38.487 -0.045 0.000 0.970 162 N HN 0.430 nan 8.380 nan 0.000 0.467 163 L N 1.453 122.757 121.223 0.135 0.000 2.397 163 L HA 0.133 4.475 4.340 0.004 0.000 0.271 163 L C 1.071 178.174 176.870 0.387 0.000 1.148 163 L CA -0.267 54.714 54.840 0.235 0.000 0.825 163 L CB 0.763 42.982 42.059 0.267 0.000 1.117 163 L HN 0.090 nan 8.230 nan 0.000 0.456 164 S N 1.437 117.299 115.700 0.270 0.000 2.645 164 S HA 0.148 4.620 4.470 0.004 0.000 0.266 164 S C 1.004 175.753 174.600 0.248 0.000 1.258 164 S CA -0.438 57.938 58.200 0.293 0.000 0.990 164 S CB 0.541 63.870 63.200 0.215 0.000 0.967 164 S HN 0.486 nan 8.310 nan 0.000 0.556 165 Y N 0.671 121.129 120.300 0.264 0.000 2.165 165 Y HA -0.151 4.401 4.550 0.003 0.000 0.286 165 Y C 2.897 178.855 175.900 0.097 0.000 1.155 165 Y CA 1.630 59.774 58.100 0.074 0.000 1.164 165 Y CB -0.769 37.750 38.460 0.097 0.000 0.978 165 Y HN 0.851 nan 8.280 nan 0.000 0.513 166 A N 0.186 123.222 122.820 0.361 0.000 1.908 166 A HA -0.229 4.093 4.320 0.004 0.000 0.218 166 A C 1.856 179.624 177.584 0.307 0.000 1.181 166 A CA 2.105 54.380 52.037 0.397 0.000 0.627 166 A CB -0.705 18.472 19.000 0.295 0.000 0.818 166 A HN 0.385 nan 8.150 nan 0.000 0.445 167 D N 0.143 120.663 120.400 0.199 0.000 2.104 167 D HA -0.135 4.508 4.640 0.004 0.000 0.194 167 D C 1.994 178.361 176.300 0.110 0.000 0.994 167 D CA 1.183 55.268 54.000 0.142 0.000 0.830 167 D CB -0.410 40.472 40.800 0.136 0.000 0.959 167 D HN 0.468 nan 8.370 nan 0.000 0.452 168 L N 0.468 121.757 121.223 0.110 0.000 2.017 168 L HA -0.150 4.192 4.340 0.004 0.000 0.208 168 L C 2.600 179.409 176.870 -0.102 0.000 1.073 168 L CA 0.781 55.666 54.840 0.075 0.000 0.745 168 L CB -0.400 41.699 42.059 0.066 0.000 0.894 168 L HN 0.010 nan 8.230 nan 0.000 0.432 169 I N -0.465 120.065 120.570 -0.067 0.000 2.264 169 I HA -0.298 3.875 4.170 0.004 0.000 0.248 169 I C 2.490 178.511 176.117 -0.160 0.000 1.111 169 I CA 1.519 62.694 61.300 -0.208 0.000 1.382 169 I CB -0.509 37.257 38.000 -0.390 0.000 1.060 169 I HN 0.288 nan 8.210 nan 0.000 0.418 170 T N 0.466 115.042 114.554 0.036 0.000 2.708 170 T HA -0.168 4.185 4.350 0.004 0.000 0.266 170 T C 1.896 176.518 174.700 -0.130 0.000 1.037 170 T CA 1.229 63.366 62.100 0.062 0.000 1.146 170 T CB -0.132 68.802 68.868 0.110 0.000 0.865 170 T HN 0.320 nan 8.240 nan 0.000 0.435 171 K N 1.093 121.362 120.400 -0.218 0.000 2.097 171 K HA 0.054 4.376 4.320 0.004 0.000 0.206 171 K C 2.667 178.806 176.600 -0.768 0.000 1.049 171 K CA 1.059 57.159 56.287 -0.312 0.000 0.933 171 K CB -0.261 32.170 32.500 -0.115 0.000 0.717 171 K HN 0.277 nan 8.250 nan 0.000 0.442 172 A N 1.556 123.592 122.820 -1.306 0.000 1.877 172 A HA -0.161 4.162 4.320 0.004 0.000 0.216 172 A C 2.123 179.285 177.584 -0.703 0.000 1.186 172 A CA 1.365 52.384 52.037 -1.697 0.000 0.620 172 A CB -0.561 17.753 19.000 -1.143 0.000 0.822 172 A HN 0.167 nan 8.150 nan 0.000 0.443 173 I N -0.528 119.813 120.570 -0.381 0.000 2.252 173 I HA -0.218 3.954 4.170 0.004 0.000 0.245 173 I C 2.322 178.367 176.117 -0.121 0.000 1.102 173 I CA 1.409 62.613 61.300 -0.160 0.000 1.385 173 I CB -0.415 37.566 38.000 -0.032 0.000 1.064 173 I HN 0.410 nan 8.210 nan 0.000 0.414 174 E N 0.405 120.528 120.200 -0.127 0.000 2.338 174 E HA -0.173 4.180 4.350 0.004 0.000 0.197 174 E C 2.123 178.690 176.600 -0.054 0.000 1.007 174 E CA 1.339 57.698 56.400 -0.068 0.000 0.849 174 E CB -0.064 29.608 29.700 -0.046 0.000 0.774 174 E HN 0.493 nan 8.360 nan 0.000 0.506 175 S N 0.500 116.145 115.700 -0.091 0.000 2.522 175 S HA -0.043 4.429 4.470 0.004 0.000 0.227 175 S C 1.063 175.677 174.600 0.024 0.000 0.986 175 S CA 0.035 58.238 58.200 0.006 0.000 0.929 175 S CB -0.089 63.165 63.200 0.090 0.000 0.769 175 S HN 0.120 nan 8.310 nan 0.000 0.529 176 S N 0.584 116.273 115.700 -0.017 0.000 2.562 176 S HA 0.757 5.229 4.470 0.004 0.000 0.275 176 S C 1.214 175.806 174.600 -0.013 0.000 1.281 176 S CA -0.351 57.851 58.200 0.003 0.000 1.045 176 S CB 1.404 64.600 63.200 -0.007 0.000 0.962 176 S HN 0.466 nan 8.310 nan 0.000 0.503 177 A N 2.072 124.888 122.820 -0.007 0.000 1.940 177 A HA -0.088 4.234 4.320 0.004 0.000 0.219 177 A C 1.854 179.408 177.584 -0.050 0.000 1.176 177 A CA 1.408 53.433 52.037 -0.020 0.000 0.631 177 A CB -0.729 18.264 19.000 -0.013 0.000 0.814 177 A HN 0.939 nan 8.150 nan 0.000 0.446 178 E N -0.538 119.613 120.200 -0.082 0.000 2.489 178 E HA 0.013 4.365 4.350 0.004 0.000 0.193 178 E C -0.399 176.116 176.600 -0.142 0.000 1.057 178 E CA -0.139 56.178 56.400 -0.138 0.000 0.866 178 E CB 0.175 29.741 29.700 -0.223 0.000 0.916 178 E HN 0.278 nan 8.360 nan 0.000 0.500 179 K N 0.517 120.862 120.400 -0.092 0.000 3.096 179 K HA -0.214 4.108 4.320 0.004 0.000 0.266 179 K C -0.411 176.149 176.600 -0.067 0.000 1.043 179 K CA 0.952 57.200 56.287 -0.067 0.000 0.758 179 K CB -2.135 30.332 32.500 -0.055 0.000 1.260 179 K HN 0.477 nan 8.250 nan 0.000 0.481 180 R N -1.394 119.057 120.500 -0.081 0.000 2.604 180 R HA 0.716 5.058 4.340 0.004 0.000 0.261 180 R C -1.185 175.189 176.300 0.123 0.000 1.080 180 R CA -1.153 54.937 56.100 -0.017 0.000 0.917 180 R CB 1.435 31.602 30.300 -0.220 0.000 1.252 180 R HN 0.009 nan 8.270 nan 0.000 0.456 181 L N 1.261 122.684 121.223 0.333 0.000 2.465 181 L HA 0.518 4.860 4.340 0.004 0.000 0.257 181 L C 0.088 177.207 176.870 0.414 0.000 0.988 181 L CA -1.044 54.031 54.840 0.391 0.000 0.827 181 L CB 2.915 45.072 42.059 0.164 0.000 1.397 181 L HN 0.982 nan 8.230 nan 0.000 0.410 182 T N -1.652 113.043 114.554 0.235 0.000 2.816 182 T HA 0.226 4.579 4.350 0.004 0.000 0.282 182 T C 0.851 175.585 174.700 0.057 0.000 0.993 182 T CA -0.585 61.545 62.100 0.051 0.000 0.994 182 T CB 1.141 69.904 68.868 -0.175 0.000 1.025 182 T HN 0.489 nan 8.240 nan 0.000 0.529 183 L N 0.941 122.170 121.223 0.011 0.000 2.042 183 L HA -0.016 4.327 4.340 0.004 0.000 0.210 183 L C 2.791 179.293 176.870 -0.614 0.000 1.076 183 L CA 2.255 56.901 54.840 -0.323 0.000 0.749 183 L CB -1.249 40.630 42.059 -0.300 0.000 0.893 183 L HN 0.890 nan 8.230 nan 0.000 0.432 184 S N -1.215 114.286 115.700 -0.333 0.000 2.382 184 S HA -0.243 4.230 4.470 0.004 0.000 0.228 184 S C 1.946 176.532 174.600 -0.024 0.000 1.027 184 S CA 1.599 59.707 58.200 -0.155 0.000 0.991 184 S CB -0.217 62.970 63.200 -0.021 0.000 0.823 184 S HN 0.696 nan 8.310 nan 0.000 0.469 185 Q N -0.049 119.746 119.800 -0.008 0.000 2.167 185 Q HA 0.038 4.380 4.340 0.004 0.000 0.202 185 Q C 2.132 178.204 176.000 0.120 0.000 0.970 185 Q CA 1.327 57.184 55.803 0.090 0.000 0.855 185 Q CB -0.185 28.624 28.738 0.119 0.000 0.911 185 Q HN 0.595 nan 8.270 nan 0.000 0.438 186 I N -0.272 120.300 120.570 0.003 0.000 2.252 186 I HA -0.266 3.906 4.170 0.004 0.000 0.245 186 I C 1.725 177.984 176.117 0.236 0.000 1.102 186 I CA 0.956 62.276 61.300 0.033 0.000 1.385 186 I CB -0.274 37.630 38.000 -0.160 0.000 1.064 186 I HN 0.176 nan 8.210 nan 0.000 0.414 187 Y N 1.434 121.837 120.300 0.171 0.000 2.097 187 Y HA -0.258 4.295 4.550 0.004 0.000 0.282 187 Y C 2.574 178.645 175.900 0.286 0.000 1.152 187 Y CA 1.010 59.287 58.100 0.294 0.000 1.136 187 Y CB -1.177 37.371 38.460 0.147 0.000 0.975 187 Y HN 0.217 nan 8.280 nan 0.000 0.498 188 E N -1.423 119.003 120.200 0.376 0.000 2.130 188 E HA -0.295 4.057 4.350 0.004 0.000 0.196 188 E C 2.017 178.754 176.600 0.228 0.000 0.998 188 E CA 1.474 58.028 56.400 0.255 0.000 0.806 188 E CB -0.578 29.240 29.700 0.197 0.000 0.738 188 E HN 0.621 nan 8.360 nan 0.000 0.459 189 W N 0.778 122.128 121.300 0.083 0.000 2.388 189 W HA -0.160 4.501 4.660 0.001 0.000 0.294 189 W C 1.981 178.500 176.519 -0.001 0.000 1.212 189 W CA 1.181 58.549 57.345 0.039 0.000 1.271 189 W CB 0.079 29.554 29.460 0.025 0.000 1.126 189 W HN -0.018 nan 8.180 nan 0.000 0.535 190 M N -0.354 119.364 119.600 0.197 0.000 2.067 190 M HA -0.196 4.286 4.480 0.004 0.000 0.260 190 M C 1.884 178.039 176.300 -0.242 0.000 1.069 190 M CA 1.495 56.700 55.300 -0.159 0.000 1.117 190 M CB -1.698 30.612 32.600 -0.483 0.000 1.334 190 M HN -0.104 nan 8.290 nan 0.000 0.407 191 V N 0.992 120.851 119.914 -0.092 0.000 2.490 191 V HA -0.249 3.874 4.120 0.004 0.000 0.250 191 V C 2.987 179.034 176.094 -0.077 0.000 1.061 191 V CA 2.443 64.727 62.300 -0.026 0.000 1.064 191 V CB -1.375 30.511 31.823 0.106 0.000 0.670 191 V HN 0.632 nan 8.190 nan 0.000 0.461 192 K N -0.969 119.347 120.400 -0.139 0.000 2.211 192 K HA 0.018 4.340 4.320 0.004 0.000 0.201 192 K C 2.039 178.457 176.600 -0.304 0.000 1.052 192 K CA 1.406 57.588 56.287 -0.175 0.000 0.973 192 K CB -0.393 32.026 32.500 -0.136 0.000 0.766 192 K HN 0.537 nan 8.250 nan 0.000 0.466 193 S N -0.262 115.100 115.700 -0.563 0.000 2.497 193 S HA 0.201 4.673 4.470 0.004 0.000 0.218 193 S C 0.366 174.695 174.600 -0.451 0.000 1.023 193 S CA 0.087 57.863 58.200 -0.707 0.000 0.913 193 S CB 0.731 62.950 63.200 -1.635 0.000 0.800 193 S HN 0.218 nan 8.310 nan 0.000 0.505 194 V N 3.751 123.486 119.914 -0.300 0.000 2.347 194 V HA 0.257 4.380 4.120 0.004 0.000 0.280 194 V C -1.825 174.289 176.094 0.034 0.000 1.021 194 V CA -1.782 60.500 62.300 -0.030 0.000 0.847 194 V CB 1.227 33.171 31.823 0.201 0.000 0.990 194 V HN 0.056 nan 8.190 nan 0.000 0.444 195 P HA -0.263 nan 4.420 nan 0.000 0.217 195 P C 1.472 178.767 177.300 -0.010 0.000 1.158 195 P CA 1.626 64.729 63.100 0.004 0.000 0.887 195 P CB 0.060 31.773 31.700 0.022 0.000 0.792 196 Y N -0.803 119.405 120.300 -0.153 0.000 2.207 196 Y HA -0.176 4.376 4.550 0.003 0.000 0.287 196 Y C 1.794 177.410 175.900 -0.473 0.000 1.156 196 Y CA 1.534 59.433 58.100 -0.335 0.000 1.182 196 Y CB -0.952 37.226 38.460 -0.471 0.000 0.979 196 Y HN -0.120 nan 8.280 nan 0.000 0.521 197 F N -0.329 119.479 119.950 -0.237 0.000 2.789 197 F HA 0.155 4.685 4.527 0.004 0.000 0.300 197 F C 2.275 177.909 175.800 -0.275 0.000 1.132 197 F CA 0.647 58.389 58.000 -0.431 0.000 1.404 197 F CB -0.809 37.804 39.000 -0.645 0.000 1.114 197 F HN -0.043 nan 8.300 nan 0.000 0.584 198 K N 0.565 120.921 120.400 -0.073 0.000 2.074 198 K HA -0.223 4.100 4.320 0.004 0.000 0.209 198 K C 1.327 177.906 176.600 -0.036 0.000 1.048 198 K CA 2.082 58.340 56.287 -0.049 0.000 0.926 198 K CB -1.255 31.211 32.500 -0.056 0.000 0.713 198 K HN 0.518 nan 8.250 nan 0.000 0.444 199 D N -1.040 119.314 120.400 -0.077 0.000 2.388 199 D HA 0.061 4.703 4.640 0.004 0.000 0.221 199 D C 0.027 176.311 176.300 -0.028 0.000 1.133 199 D CA -0.038 53.932 54.000 -0.050 0.000 0.831 199 D CB 0.342 41.102 40.800 -0.067 0.000 0.962 199 D HN 0.523 nan 8.370 nan 0.000 0.502 200 K N 0.166 120.574 120.400 0.013 0.000 2.934 200 K HA 0.315 4.637 4.320 0.004 0.000 0.210 200 K C 1.154 177.971 176.600 0.362 0.000 1.122 200 K CA -0.279 56.092 56.287 0.140 0.000 1.033 200 K CB 1.316 33.868 32.500 0.086 0.000 0.779 200 K HN 0.083 nan 8.250 nan 0.000 0.459 201 G N 1.146 110.087 108.800 0.235 0.000 2.744 201 G HA2 -0.108 3.854 3.960 0.004 0.000 0.211 201 G HA3 -0.108 3.854 3.960 0.004 0.000 0.211 201 G C 0.382 175.347 174.900 0.108 0.000 1.146 201 G CA -0.089 45.165 45.100 0.257 0.000 0.787 201 G HN 0.393 nan 8.290 nan 0.000 0.534 202 D N 0.385 120.828 120.400 0.071 0.000 2.368 202 D HA 0.028 4.671 4.640 0.004 0.000 0.240 202 D C 1.215 177.500 176.300 -0.025 0.000 1.169 202 D CA 0.163 54.173 54.000 0.016 0.000 0.906 202 D CB 1.297 42.107 40.800 0.016 0.000 1.187 202 D HN -0.059 nan 8.370 nan 0.000 0.435 203 S N 1.049 116.721 115.700 -0.048 0.000 2.383 203 S HA -0.260 4.213 4.470 0.004 0.000 0.229 203 S C 2.077 176.638 174.600 -0.064 0.000 1.030 203 S CA 1.929 60.081 58.200 -0.079 0.000 1.002 203 S CB -1.064 62.099 63.200 -0.063 0.000 0.829 203 S HN 0.692 nan 8.310 nan 0.000 0.467 204 N N 0.026 118.707 118.700 -0.031 0.000 2.443 204 N HA -0.053 4.689 4.740 0.004 0.000 0.184 204 N C 1.624 177.133 175.510 -0.002 0.000 1.037 204 N CA 1.745 54.785 53.050 -0.017 0.000 0.896 204 N CB -0.584 37.899 38.487 -0.005 0.000 0.959 204 N HN 0.747 nan 8.380 nan 0.000 0.442 205 S N -2.360 113.347 115.700 0.011 0.000 2.787 205 S HA 0.112 4.585 4.470 0.004 0.000 0.255 205 S C 1.456 176.116 174.600 0.101 0.000 1.051 205 S CA 0.648 58.886 58.200 0.062 0.000 1.124 205 S CB -0.334 62.916 63.200 0.083 0.000 1.104 205 S HN 0.640 nan 8.310 nan 0.000 0.623 206 S N 1.540 117.213 115.700 -0.045 0.000 2.524 206 S HA 0.433 4.905 4.470 0.004 0.000 0.216 206 S C 1.921 176.130 174.600 -0.652 0.000 0.987 206 S CA 0.327 58.292 58.200 -0.392 0.000 0.909 206 S CB -0.184 62.721 63.200 -0.490 0.000 0.781 206 S HN 0.633 nan 8.310 nan 0.000 0.521 207 A N 2.354 124.978 122.820 -0.327 0.000 1.873 207 A HA 0.092 4.415 4.320 0.004 0.000 0.218 207 A C 2.364 179.799 177.584 -0.249 0.000 1.193 207 A CA 1.865 53.732 52.037 -0.285 0.000 0.629 207 A CB -1.868 17.043 19.000 -0.149 0.000 0.826 207 A HN 0.654 nan 8.150 nan 0.000 0.447 208 G N -0.397 108.343 108.800 -0.100 0.000 2.459 208 G HA2 -0.284 3.679 3.960 0.004 0.000 0.217 208 G HA3 -0.284 3.679 3.960 0.004 0.000 0.217 208 G C 1.582 176.507 174.900 0.042 0.000 1.183 208 G CA 1.209 46.314 45.100 0.010 0.000 0.776 208 G HN 0.887 nan 8.290 nan 0.000 0.552 209 W N 1.086 122.406 121.300 0.034 0.000 2.418 209 W HA 0.164 4.826 4.660 0.003 0.000 0.292 209 W C 1.924 178.320 176.519 -0.205 0.000 1.213 209 W CA 0.844 58.179 57.345 -0.018 0.000 1.283 209 W CB -0.545 29.058 29.460 0.240 0.000 1.119 209 W HN 0.177 nan 8.180 nan 0.000 0.542 210 K N 1.085 121.043 120.400 -0.736 0.000 2.057 210 K HA -0.237 4.085 4.320 0.004 0.000 0.207 210 K C 1.927 178.360 176.600 -0.279 0.000 1.049 210 K CA 1.998 57.836 56.287 -0.749 0.000 0.931 210 K CB -0.491 31.232 32.500 -1.295 0.000 0.714 210 K HN 0.035 nan 8.250 nan 0.000 0.440 211 N N 0.698 119.242 118.700 -0.260 0.000 2.104 211 N HA -0.157 4.585 4.740 0.004 0.000 0.190 211 N C 1.539 176.968 175.510 -0.136 0.000 1.024 211 N CA 1.842 54.800 53.050 -0.154 0.000 0.853 211 N CB -0.162 38.244 38.487 -0.134 0.000 1.008 211 N HN -0.058 nan 8.380 nan 0.000 0.424 212 S N -0.354 115.222 115.700 -0.206 0.000 2.402 212 S HA 0.022 4.494 4.470 0.004 0.000 0.229 212 S C 1.740 176.172 174.600 -0.279 0.000 1.021 212 S CA 0.429 58.454 58.200 -0.292 0.000 0.974 212 S CB -0.166 62.626 63.200 -0.680 0.000 0.800 212 S HN 0.312 nan 8.310 nan 0.000 0.484 213 I N 1.918 122.339 120.570 -0.248 0.000 2.163 213 I HA -0.108 4.065 4.170 0.004 0.000 0.240 213 I C 2.383 178.351 176.117 -0.249 0.000 1.081 213 I CA 1.402 62.591 61.300 -0.186 0.000 1.353 213 I CB -1.145 36.868 38.000 0.022 0.000 1.054 213 I HN 0.277 nan 8.210 nan 0.000 0.407 214 R N -0.430 119.968 120.500 -0.169 0.000 2.091 214 R HA -0.241 4.101 4.340 0.004 0.000 0.238 214 R C 2.326 178.517 176.300 -0.180 0.000 1.136 214 R CA 1.697 57.674 56.100 -0.204 0.000 0.959 214 R CB -0.763 29.487 30.300 -0.082 0.000 0.856 214 R HN 0.454 nan 8.270 nan 0.000 0.437 215 H N 1.156 120.104 119.070 -0.202 0.000 2.290 215 H HA -0.064 4.494 4.556 0.004 0.000 0.298 215 H C 1.830 177.024 175.328 -0.224 0.000 1.087 215 H CA 1.916 57.861 56.048 -0.172 0.000 1.291 215 H CB -0.182 29.499 29.762 -0.134 0.000 1.369 215 H HN 0.142 nan 8.280 nan 0.000 0.492 216 N N 0.026 118.562 118.700 -0.274 0.000 2.084 216 N HA -0.136 4.606 4.740 0.004 0.000 0.190 216 N C 2.166 177.498 175.510 -0.297 0.000 1.030 216 N CA 1.320 54.193 53.050 -0.295 0.000 0.849 216 N CB -0.126 38.390 38.487 0.049 0.000 1.012 216 N HN 0.349 nan 8.380 nan 0.000 0.423 217 L N 0.800 121.720 121.223 -0.505 0.000 2.013 217 L HA -0.196 4.147 4.340 0.004 0.000 0.212 217 L C 2.437 179.094 176.870 -0.353 0.000 1.073 217 L CA 1.146 55.528 54.840 -0.763 0.000 0.753 217 L CB -0.391 40.754 42.059 -1.522 0.000 0.890 217 L HN 0.110 nan 8.230 nan 0.000 0.432 218 S N -0.450 115.085 115.700 -0.276 0.000 2.371 218 S HA -0.124 4.348 4.470 0.004 0.000 0.224 218 S C 1.770 176.322 174.600 -0.081 0.000 1.029 218 S CA 0.889 59.065 58.200 -0.040 0.000 0.978 218 S CB -0.204 62.986 63.200 -0.016 0.000 0.833 218 S HN 0.216 nan 8.310 nan 0.000 0.466 219 L N 1.906 122.947 121.223 -0.303 0.000 2.056 219 L HA -0.003 4.339 4.340 0.004 0.000 0.207 219 L C 0.302 177.026 176.870 -0.245 0.000 1.078 219 L CA 1.541 56.154 54.840 -0.378 0.000 0.749 219 L CB -0.384 41.224 42.059 -0.752 0.000 0.901 219 L HN 0.287 nan 8.230 nan 0.000 0.433 220 H N -0.720 118.380 119.070 0.049 0.000 2.580 220 H HA 0.237 4.795 4.556 0.003 0.000 0.322 220 H C 1.471 176.816 175.328 0.029 0.000 1.082 220 H CA 0.297 56.366 56.048 0.035 0.000 1.383 220 H CB 1.128 30.901 29.762 0.018 0.000 1.450 220 H HN 0.211 nan 8.280 nan 0.000 0.505 221 S N 2.047 117.807 115.700 0.100 0.000 2.507 221 S HA -0.151 4.321 4.470 0.004 0.000 0.235 221 S C 1.714 176.293 174.600 -0.036 0.000 0.988 221 S CA 0.678 58.906 58.200 0.047 0.000 0.944 221 S CB 0.024 63.241 63.200 0.027 0.000 0.762 221 S HN 0.612 nan 8.310 nan 0.000 0.526 222 K N 0.211 120.497 120.400 -0.191 0.000 2.280 222 K HA 0.001 4.323 4.320 0.004 0.000 0.202 222 K C -0.735 175.582 176.600 -0.471 0.000 1.047 222 K CA 0.649 56.679 56.287 -0.429 0.000 0.942 222 K CB -0.062 31.997 32.500 -0.734 0.000 0.739 222 K HN 0.410 nan 8.250 nan 0.000 0.457 223 F N 1.378 121.404 119.950 0.126 0.000 2.480 223 F HA 0.396 4.925 4.527 0.003 0.000 0.329 223 F C 0.174 176.121 175.800 0.245 0.000 1.091 223 F CA -1.487 56.622 58.000 0.182 0.000 0.972 223 F CB 1.212 40.312 39.000 0.166 0.000 1.150 223 F HN -0.099 nan 8.300 nan 0.000 0.467 224 I N -0.325 120.505 120.570 0.434 0.000 2.689 224 I HA 0.694 4.866 4.170 0.004 0.000 0.299 224 I C -0.898 175.300 176.117 0.135 0.000 1.059 224 I CA -1.111 60.345 61.300 0.259 0.000 1.055 224 I CB 2.384 40.455 38.000 0.118 0.000 1.243 224 I HN 0.578 nan 8.210 nan 0.000 0.425 225 R N 3.749 124.159 120.500 -0.149 0.000 2.368 225 R HA 0.767 5.109 4.340 0.004 0.000 0.302 225 R C -1.614 174.505 176.300 -0.302 0.000 1.002 225 R CA -0.560 55.174 56.100 -0.610 0.000 0.929 225 R CB 1.812 31.608 30.300 -0.839 0.000 1.073 225 R HN 0.681 nan 8.270 nan 0.000 0.464 226 V N 4.193 123.949 119.914 -0.264 0.000 2.531 226 V HA 0.142 4.265 4.120 0.004 0.000 0.301 226 V C -0.476 175.572 176.094 -0.077 0.000 1.034 226 V CA -0.909 61.339 62.300 -0.087 0.000 0.865 226 V CB 1.616 33.462 31.823 0.038 0.000 0.995 226 V HN 0.751 nan 8.190 nan 0.000 0.424 227 Q N 4.411 124.171 119.800 -0.068 0.000 2.283 227 Q HA -0.003 4.339 4.340 0.004 0.000 0.301 227 Q C 0.021 176.009 176.000 -0.020 0.000 1.063 227 Q CA 0.983 56.743 55.803 -0.072 0.000 0.952 227 Q CB 0.254 28.964 28.738 -0.047 0.000 1.166 227 Q HN 0.767 nan 8.270 nan 0.000 0.381 228 N N 2.498 121.127 118.700 -0.119 0.000 2.463 228 N HA 0.063 4.805 4.740 0.004 0.000 0.270 228 N C -0.962 174.514 175.510 -0.055 0.000 1.205 228 N CA -0.304 52.650 53.050 -0.161 0.000 0.974 228 N CB 0.752 38.980 38.487 -0.431 0.000 1.197 228 N HN 0.780 nan 8.380 nan 0.000 0.504 229 E N 0.946 121.152 120.200 0.009 0.000 2.194 229 E HA 0.436 4.789 4.350 0.004 0.000 0.284 229 E C 0.204 176.795 176.600 -0.015 0.000 1.035 229 E CA -0.633 55.788 56.400 0.034 0.000 0.836 229 E CB 0.181 29.947 29.700 0.109 0.000 1.070 229 E HN 0.725 nan 8.360 nan 0.000 0.401 230 G N 3.134 111.924 108.800 -0.018 0.000 2.690 230 G HA2 -0.193 3.770 3.960 0.004 0.000 0.686 230 G HA3 -0.193 3.770 3.960 0.004 0.000 0.686 230 G C -0.306 174.565 174.900 -0.047 0.000 1.277 230 G CA -0.456 44.627 45.100 -0.027 0.000 0.799 230 G HN 0.658 nan 8.290 nan 0.000 0.613 231 T N 0.907 115.439 114.554 -0.037 0.000 2.908 231 T HA 0.460 4.813 4.350 0.004 0.000 0.301 231 T C 1.938 176.607 174.700 -0.051 0.000 1.019 231 T CA 1.778 63.854 62.100 -0.040 0.000 1.152 231 T CB 0.899 69.749 68.868 -0.028 0.000 0.966 231 T HN 2.519 nan 8.240 nan 0.000 0.540 232 G N 2.699 111.466 108.800 -0.056 0.000 2.228 232 G HA2 -0.304 3.658 3.960 0.004 0.000 0.270 232 G HA3 -0.304 3.658 3.960 0.004 0.000 0.270 232 G C 0.154 175.002 174.900 -0.087 0.000 0.976 232 G CA 0.394 45.457 45.100 -0.062 0.000 0.636 232 G HN 0.710 nan 8.290 nan 0.000 0.542 233 K N 1.366 121.697 120.400 -0.115 0.000 2.218 233 K HA 0.497 4.819 4.320 0.004 0.000 0.276 233 K C 1.077 177.550 176.600 -0.212 0.000 1.022 233 K CA 0.253 56.436 56.287 -0.174 0.000 0.946 233 K CB 1.056 33.427 32.500 -0.216 0.000 1.000 233 K HN 0.423 nan 8.250 nan 0.000 0.468 234 S N 1.022 116.581 115.700 -0.236 0.000 2.655 234 S HA 0.214 4.687 4.470 0.004 0.000 0.265 234 S C 0.222 174.604 174.600 -0.363 0.000 1.240 234 S CA -0.928 57.135 58.200 -0.229 0.000 0.986 234 S CB 0.987 64.099 63.200 -0.148 0.000 0.985 234 S HN 0.454 nan 8.310 nan 0.000 0.562 235 S N -0.137 115.360 115.700 -0.339 0.000 2.580 235 S HA 0.120 4.592 4.470 0.004 0.000 0.266 235 S C -0.532 173.767 174.600 -0.502 0.000 1.354 235 S CA -0.246 57.672 58.200 -0.470 0.000 1.008 235 S CB -0.164 62.653 63.200 -0.639 0.000 0.898 235 S HN 0.671 nan 8.310 nan 0.000 0.555 236 W N 0.525 121.623 121.300 -0.337 0.000 2.390 236 W HA 0.457 5.121 4.660 0.007 0.000 0.312 236 W C -0.847 175.474 176.519 -0.329 0.000 1.123 236 W CA -0.632 56.587 57.345 -0.209 0.000 1.202 236 W CB 0.716 30.099 29.460 -0.128 0.000 1.251 236 W HN 0.586 nan 8.180 nan 0.000 0.511 237 W N 6.187 127.618 121.300 0.218 0.000 2.478 237 W HA 0.609 5.270 4.660 0.002 0.000 0.318 237 W C 0.215 176.799 176.519 0.108 0.000 1.062 237 W CA -0.940 56.467 57.345 0.102 0.000 1.210 237 W CB 1.075 30.524 29.460 -0.017 0.000 1.325 237 W HN 0.040 nan 8.180 nan 0.000 0.496 238 M N 1.608 121.420 119.600 0.353 0.000 2.716 238 M HA 0.566 5.048 4.480 0.004 0.000 0.278 238 M C -1.529 174.936 176.300 0.274 0.000 1.281 238 M CA -1.186 54.256 55.300 0.236 0.000 0.814 238 M CB 1.501 34.166 32.600 0.107 0.000 1.719 238 M HN -0.035 nan 8.290 nan 0.000 0.457 239 L N 2.784 124.115 121.223 0.179 0.000 2.367 239 L HA 0.293 4.636 4.340 0.004 0.000 0.275 239 L C -0.162 176.746 176.870 0.063 0.000 1.129 239 L CA 0.238 55.154 54.840 0.127 0.000 0.839 239 L CB 0.193 42.290 42.059 0.062 0.000 1.133 239 L HN 0.824 nan 8.230 nan 0.000 0.453 240 N N 5.849 124.567 118.700 0.030 0.000 2.431 240 N HA 0.196 4.939 4.740 0.004 0.000 0.265 240 N C -1.917 173.585 175.510 -0.013 0.000 1.184 240 N CA -0.720 52.337 53.050 0.012 0.000 0.943 240 N CB 0.444 38.930 38.487 -0.001 0.000 1.080 240 N HN 0.421 nan 8.380 nan 0.000 0.477 241 P HA 0.000 nan 4.420 nan 0.000 0.216 241 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 241 P CB 0.000 31.694 31.700 -0.010 0.000 0.726