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 3ebn_1_B DATA FIRST_RESID 198 DATA SEQUENCE TTITLNVLAW LYAAVINGDR WFLNRFTTTL NDFNLVAMKY NYEPLTQDHV DATA SEQUENCE DILGPLSAQT GIAVLDMCAA LKELLQNGMN GRTILGSTIL EDEFTPFDVV 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 198 T HA 0.000 nan 4.350 nan 0.000 0.228 198 T C 0.000 174.687 174.700 -0.021 0.000 1.109 198 T CA 0.000 62.091 62.100 -0.016 0.000 1.349 198 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 199 T N 2.232 116.772 114.554 -0.023 0.000 2.761 199 T HA 0.400 4.756 4.350 0.010 0.000 0.296 199 T C 0.407 175.094 174.700 -0.022 0.000 0.934 199 T CA -0.345 61.737 62.100 -0.030 0.000 1.091 199 T CB -0.260 68.588 68.868 -0.033 0.000 0.896 199 T HN 0.333 nan 8.240 nan 0.000 0.515 200 I N 4.382 124.937 120.570 -0.024 0.000 2.372 200 I HA 0.081 4.257 4.170 0.010 0.000 0.298 200 I C 1.841 177.956 176.117 -0.003 0.000 1.137 200 I CA 0.223 61.517 61.300 -0.011 0.000 1.314 200 I CB -0.081 37.913 38.000 -0.010 0.000 1.444 200 I HN 0.686 nan 8.210 nan 0.000 0.541 201 T N 4.625 119.182 114.554 0.004 0.000 2.699 201 T HA -0.249 4.107 4.350 0.010 0.000 0.268 201 T C 1.886 176.606 174.700 0.032 0.000 1.036 201 T CA 1.533 63.641 62.100 0.014 0.000 1.147 201 T CB -0.236 68.641 68.868 0.015 0.000 0.862 201 T HN 0.546 nan 8.240 nan 0.000 0.446 202 L N 2.006 123.250 121.223 0.034 0.000 2.013 202 L HA -0.164 4.182 4.340 0.010 0.000 0.212 202 L C 1.917 178.828 176.870 0.068 0.000 1.073 202 L CA 1.839 56.709 54.840 0.051 0.000 0.753 202 L CB -0.825 41.256 42.059 0.037 0.000 0.890 202 L HN 0.129 nan 8.230 nan 0.000 0.432 203 N N -0.824 117.906 118.700 0.049 0.000 2.142 203 N HA -0.128 4.618 4.740 0.010 0.000 0.186 203 N C 1.880 177.450 175.510 0.100 0.000 1.023 203 N CA 1.609 54.695 53.050 0.061 0.000 0.852 203 N CB -0.613 37.882 38.487 0.015 0.000 0.998 203 N HN 0.283 nan 8.380 nan 0.000 0.424 204 V N 1.505 121.460 119.914 0.069 0.000 2.343 204 V HA -0.177 3.949 4.120 0.010 0.000 0.247 204 V C 2.316 178.514 176.094 0.173 0.000 1.051 204 V CA 1.233 63.601 62.300 0.113 0.000 1.036 204 V CB -0.598 31.252 31.823 0.045 0.000 0.654 204 V HN 0.230 nan 8.190 nan 0.000 0.451 205 L N 0.119 121.411 121.223 0.116 0.000 2.046 205 L HA -0.174 4.172 4.340 0.010 0.000 0.208 205 L C 2.750 179.757 176.870 0.228 0.000 1.077 205 L CA 1.619 56.527 54.840 0.114 0.000 0.747 205 L CB -0.844 41.295 42.059 0.135 0.000 0.896 205 L HN 0.357 nan 8.230 nan 0.000 0.432 206 A N -0.626 122.345 122.820 0.251 0.000 1.908 206 A HA -0.285 4.041 4.320 0.010 0.000 0.218 206 A C 2.017 179.771 177.584 0.283 0.000 1.181 206 A CA 1.760 53.961 52.037 0.273 0.000 0.627 206 A CB -1.092 18.015 19.000 0.177 0.000 0.818 206 A HN 0.638 nan 8.150 nan 0.000 0.445 207 W N 0.628 121.959 121.300 0.053 0.000 2.358 207 W HA -0.116 4.549 4.660 0.009 0.000 0.303 207 W C 1.764 178.281 176.519 -0.003 0.000 1.208 207 W CA 1.731 59.089 57.345 0.021 0.000 1.274 207 W CB -0.369 29.081 29.460 -0.016 0.000 1.138 207 W HN 0.251 nan 8.180 nan 0.000 0.515 208 L N -0.708 120.464 121.223 -0.084 0.000 2.046 208 L HA -0.275 4.071 4.340 0.010 0.000 0.208 208 L C 2.367 179.122 176.870 -0.191 0.000 1.077 208 L CA 1.392 56.000 54.840 -0.387 0.000 0.747 208 L CB -1.182 40.620 42.059 -0.428 0.000 0.896 208 L HN -0.022 nan 8.230 nan 0.000 0.432 209 Y N 0.016 120.295 120.300 -0.035 0.000 2.181 209 Y HA -0.250 4.307 4.550 0.011 0.000 0.288 209 Y C 2.635 178.513 175.900 -0.037 0.000 1.146 209 Y CA 1.231 59.327 58.100 -0.006 0.000 1.164 209 Y CB -0.672 37.794 38.460 0.009 0.000 0.982 209 Y HN 0.131 nan 8.280 nan 0.000 0.515 210 A N -0.185 122.688 122.820 0.089 0.000 1.933 210 A HA -0.144 4.182 4.320 0.010 0.000 0.218 210 A C 2.454 179.992 177.584 -0.076 0.000 1.175 210 A CA 1.767 53.812 52.037 0.013 0.000 0.628 210 A CB -1.226 17.786 19.000 0.019 0.000 0.814 210 A HN 0.406 nan 8.150 nan 0.000 0.444 211 A N -0.616 122.079 122.820 -0.208 0.000 1.933 211 A HA -0.010 4.316 4.320 0.010 0.000 0.218 211 A C 2.214 179.761 177.584 -0.060 0.000 1.175 211 A CA 1.844 53.768 52.037 -0.187 0.000 0.628 211 A CB -0.811 18.026 19.000 -0.271 0.000 0.814 211 A HN 0.392 nan 8.150 nan 0.000 0.444 212 V N 0.079 119.979 119.914 -0.022 0.000 2.379 212 V HA -0.205 3.921 4.120 0.010 0.000 0.245 212 V C 2.344 178.423 176.094 -0.025 0.000 1.044 212 V CA 1.745 64.008 62.300 -0.062 0.000 1.036 212 V CB -0.610 31.186 31.823 -0.045 0.000 0.664 212 V HN 0.571 nan 8.190 nan 0.000 0.453 213 I N 0.611 121.191 120.570 0.016 0.000 2.454 213 I HA -0.199 3.977 4.170 0.010 0.000 0.254 213 I C 1.809 177.927 176.117 0.000 0.000 1.156 213 I CA 1.289 62.600 61.300 0.018 0.000 1.433 213 I CB -0.347 37.674 38.000 0.035 0.000 1.082 213 I HN 0.386 nan 8.210 nan 0.000 0.432 214 N N 0.539 119.232 118.700 -0.011 0.000 2.322 214 N HA 0.069 4.815 4.740 0.010 0.000 0.194 214 N C 1.241 176.743 175.510 -0.013 0.000 1.126 214 N CA 0.931 53.975 53.050 -0.009 0.000 0.845 214 N CB 1.145 39.626 38.487 -0.009 0.000 0.976 214 N HN 0.491 nan 8.380 nan 0.000 0.475 215 G N 0.646 109.429 108.800 -0.030 0.000 2.184 215 G HA2 -0.186 3.780 3.960 0.010 0.000 0.206 215 G HA3 -0.186 3.780 3.960 0.010 0.000 0.206 215 G C -0.291 174.575 174.900 -0.057 0.000 0.995 215 G CA -0.463 44.617 45.100 -0.034 0.000 0.651 215 G HN 0.214 nan 8.290 nan 0.000 0.511 216 D N -0.100 120.246 120.400 -0.090 0.000 2.372 216 D HA 0.609 5.255 4.640 0.010 0.000 0.243 216 D C 1.402 177.474 176.300 -0.381 0.000 1.121 216 D CA -0.041 53.861 54.000 -0.163 0.000 0.898 216 D CB 0.818 41.546 40.800 -0.121 0.000 1.202 216 D HN 0.206 nan 8.370 nan 0.000 0.428 217 R N 1.686 121.934 120.500 -0.421 0.000 2.729 217 R HA 0.004 4.350 4.340 0.010 0.000 0.215 217 R C 2.089 178.113 176.300 -0.459 0.000 0.970 217 R CA -0.053 55.769 56.100 -0.463 0.000 1.196 217 R CB -0.457 29.727 30.300 -0.193 0.000 1.670 217 R HN 0.672 nan 8.270 nan 0.000 0.575 218 W N 2.578 123.705 121.300 -0.289 0.000 2.305 218 W HA -0.253 4.410 4.660 0.006 0.000 0.308 218 W C 1.182 177.697 176.519 -0.005 0.000 1.226 218 W CA 1.249 58.540 57.345 -0.089 0.000 1.253 218 W CB -1.251 28.234 29.460 0.041 0.000 1.146 218 W HN 0.006 nan 8.180 nan 0.000 0.507 219 F N 0.191 119.707 119.950 -0.724 0.000 2.771 219 F HA 0.199 4.731 4.527 0.008 0.000 0.299 219 F C 1.832 177.472 175.800 -0.267 0.000 1.177 219 F CA 0.551 58.169 58.000 -0.637 0.000 1.450 219 F CB -1.325 36.990 39.000 -1.143 0.000 1.114 219 F HN -0.149 nan 8.300 nan 0.000 0.587 220 L N -0.159 120.835 121.223 -0.381 0.000 2.408 220 L HA 0.188 4.534 4.340 0.010 0.000 0.215 220 L C 0.413 177.194 176.870 -0.148 0.000 1.081 220 L CA 0.167 54.870 54.840 -0.228 0.000 0.840 220 L CB -0.433 41.428 42.059 -0.330 0.000 1.002 220 L HN 0.104 nan 8.230 nan 0.000 0.468 221 N N -0.599 118.026 118.700 -0.125 0.000 2.458 221 N HA 0.295 5.041 4.740 0.010 0.000 0.271 221 N C 0.103 175.466 175.510 -0.245 0.000 1.210 221 N CA -0.664 52.317 53.050 -0.115 0.000 0.978 221 N CB 1.073 39.536 38.487 -0.040 0.000 1.206 221 N HN -0.063 nan 8.380 nan 0.000 0.536 222 R N -0.236 120.072 120.500 -0.320 0.000 2.900 222 R HA 0.449 4.795 4.340 0.010 0.000 0.198 222 R C -0.967 174.931 176.300 -0.670 0.000 1.053 222 R CA 0.400 56.104 56.100 -0.660 0.000 1.132 222 R CB 0.221 30.318 30.300 -0.338 0.000 1.041 222 R HN 0.533 nan 8.270 nan 0.000 0.499 223 F N -2.852 117.145 119.950 0.079 0.000 2.726 223 F HA 0.449 4.983 4.527 0.012 0.000 0.324 223 F C 0.110 175.938 175.800 0.047 0.000 1.140 223 F CA -1.039 57.006 58.000 0.075 0.000 0.964 223 F CB 1.692 40.745 39.000 0.089 0.000 1.399 223 F HN 0.379 nan 8.300 nan 0.000 0.491 224 T N -1.294 113.413 114.554 0.255 0.000 2.773 224 T HA 0.708 5.064 4.350 0.010 0.000 0.278 224 T C -1.295 173.495 174.700 0.150 0.000 1.011 224 T CA -0.298 61.886 62.100 0.139 0.000 1.014 224 T CB 1.982 70.899 68.868 0.081 0.000 1.293 224 T HN 0.842 nan 8.240 nan 0.000 0.554 225 T N 0.263 114.878 114.554 0.102 0.000 2.889 225 T HA 0.515 4.871 4.350 0.010 0.000 0.315 225 T C -0.655 174.092 174.700 0.078 0.000 1.291 225 T CA -0.404 61.758 62.100 0.104 0.000 1.028 225 T CB 1.649 70.616 68.868 0.164 0.000 1.235 225 T HN 0.794 nan 8.240 nan 0.000 0.491 226 T N 2.354 116.953 114.554 0.075 0.000 2.828 226 T HA 0.369 4.725 4.350 0.010 0.000 0.290 226 T C 1.572 176.336 174.700 0.108 0.000 1.019 226 T CA -0.528 61.611 62.100 0.064 0.000 1.031 226 T CB 0.346 69.242 68.868 0.046 0.000 1.001 226 T HN 0.575 nan 8.240 nan 0.000 0.531 227 L N 2.674 123.953 121.223 0.093 0.000 2.131 227 L HA -0.065 4.281 4.340 0.010 0.000 0.210 227 L C 2.409 179.392 176.870 0.187 0.000 1.092 227 L CA 1.617 56.542 54.840 0.142 0.000 0.759 227 L CB -0.480 41.636 42.059 0.096 0.000 0.903 227 L HN 0.774 nan 8.230 nan 0.000 0.435 228 N N 0.122 118.891 118.700 0.115 0.000 2.028 228 N HA -0.287 4.459 4.740 0.010 0.000 0.194 228 N C 1.652 177.215 175.510 0.088 0.000 1.050 228 N CA 1.941 55.043 53.050 0.087 0.000 0.848 228 N CB -0.151 38.366 38.487 0.049 0.000 1.038 228 N HN 0.258 nan 8.380 nan 0.000 0.423 229 D N -0.535 119.916 120.400 0.084 0.000 2.116 229 D HA -0.234 4.412 4.640 0.010 0.000 0.193 229 D C 1.855 178.208 176.300 0.088 0.000 0.998 229 D CA 1.068 55.108 54.000 0.067 0.000 0.836 229 D CB -0.598 40.239 40.800 0.062 0.000 0.951 229 D HN 0.369 nan 8.370 nan 0.000 0.449 230 F N 1.422 121.389 119.950 0.029 0.000 2.091 230 F HA -0.222 4.306 4.527 0.002 0.000 0.299 230 F C 1.994 177.821 175.800 0.046 0.000 1.103 230 F CA 1.792 59.815 58.000 0.039 0.000 1.228 230 F CB -0.610 38.417 39.000 0.045 0.000 0.984 230 F HN -0.034 nan 8.300 nan 0.000 0.477 231 N N 0.706 119.395 118.700 -0.017 0.000 2.364 231 N HA -0.129 4.617 4.740 0.010 0.000 0.183 231 N C 1.978 177.414 175.510 -0.123 0.000 1.022 231 N CA 1.254 54.248 53.050 -0.093 0.000 0.883 231 N CB -0.414 38.121 38.487 0.079 0.000 0.965 231 N HN 0.395 nan 8.380 nan 0.000 0.438 232 L N -0.189 120.982 121.223 -0.087 0.000 2.109 232 L HA -0.060 4.286 4.340 0.010 0.000 0.207 232 L C 2.108 178.911 176.870 -0.112 0.000 1.086 232 L CA 0.579 55.374 54.840 -0.075 0.000 0.760 232 L CB -0.240 41.793 42.059 -0.043 0.000 0.910 232 L HN -0.042 nan 8.230 nan 0.000 0.437 233 V N -0.032 119.791 119.914 -0.151 0.000 2.283 233 V HA -0.202 3.924 4.120 0.010 0.000 0.243 233 V C 2.767 178.778 176.094 -0.140 0.000 1.039 233 V CA 1.621 63.853 62.300 -0.114 0.000 1.016 233 V CB -0.779 30.981 31.823 -0.105 0.000 0.650 233 V HN 0.436 nan 8.190 nan 0.000 0.449 234 A N -0.266 122.317 122.820 -0.394 0.000 1.927 234 A HA -0.328 3.997 4.320 0.010 0.000 0.220 234 A C 2.206 179.755 177.584 -0.058 0.000 1.185 234 A CA 2.670 54.500 52.037 -0.344 0.000 0.639 234 A CB -0.609 18.062 19.000 -0.548 0.000 0.820 234 A HN 0.535 nan 8.150 nan 0.000 0.451 235 M N -1.172 118.379 119.600 -0.081 0.000 2.296 235 M HA -0.103 4.383 4.480 0.010 0.000 0.265 235 M C 1.979 178.228 176.300 -0.085 0.000 1.064 235 M CA 1.292 56.569 55.300 -0.037 0.000 1.109 235 M CB -0.197 32.378 32.600 -0.041 0.000 1.396 235 M HN 0.321 nan 8.290 nan 0.000 0.430 236 K N -0.306 119.980 120.400 -0.189 0.000 2.147 236 K HA -0.130 4.196 4.320 0.010 0.000 0.205 236 K C 0.468 176.750 176.600 -0.531 0.000 1.049 236 K CA 1.189 57.232 56.287 -0.406 0.000 0.936 236 K CB 0.056 32.169 32.500 -0.644 0.000 0.722 236 K HN 0.380 nan 8.250 nan 0.000 0.446 237 Y N 0.658 120.949 120.300 -0.015 0.000 2.708 237 Y HA 0.211 4.776 4.550 0.025 0.000 0.287 237 Y C -0.399 175.607 175.900 0.176 0.000 1.145 237 Y CA -0.543 57.590 58.100 0.054 0.000 1.249 237 Y CB -0.549 37.907 38.460 -0.007 0.000 1.152 237 Y HN 0.096 nan 8.280 nan 0.000 0.532 238 N N -0.079 118.726 118.700 0.175 0.000 2.727 238 N HA -0.282 4.464 4.740 0.010 0.000 0.249 238 N C -1.191 174.450 175.510 0.217 0.000 1.048 238 N CA 0.093 53.233 53.050 0.151 0.000 0.714 238 N CB -1.086 37.459 38.487 0.098 0.000 0.959 238 N HN 0.305 nan 8.380 nan 0.000 0.544 239 Y N 0.857 121.184 120.300 0.045 0.000 2.387 239 Y HA 0.307 4.857 4.550 0.000 0.000 0.330 239 Y C 0.842 176.768 175.900 0.043 0.000 1.133 239 Y CA -0.777 57.353 58.100 0.049 0.000 1.152 239 Y CB 0.981 39.471 38.460 0.049 0.000 1.215 239 Y HN 0.031 nan 8.280 nan 0.000 0.466 240 E N 3.916 124.201 120.200 0.142 0.000 2.413 240 E HA 0.129 4.485 4.350 0.010 0.000 0.263 240 E C -2.469 174.246 176.600 0.192 0.000 1.015 240 E CA -1.186 55.290 56.400 0.127 0.000 0.916 240 E CB 0.320 30.072 29.700 0.088 0.000 0.947 240 E HN 0.242 nan 8.360 nan 0.000 0.440 241 P HA 0.053 nan 4.420 nan 0.000 0.271 241 P C -1.145 176.331 177.300 0.293 0.000 1.218 241 P CA -0.371 62.842 63.100 0.188 0.000 0.780 241 P CB 0.495 32.270 31.700 0.126 0.000 0.901 242 L N 3.397 124.842 121.223 0.369 0.000 2.276 242 L HA 0.415 4.761 4.340 0.010 0.000 0.286 242 L C 0.372 177.415 176.870 0.288 0.000 1.061 242 L CA 0.292 55.398 54.840 0.442 0.000 0.807 242 L CB 0.497 42.815 42.059 0.432 0.000 1.177 242 L HN 0.464 nan 8.230 nan 0.000 0.429 243 T N 0.701 115.369 114.554 0.190 0.000 2.944 243 T HA 0.266 4.622 4.350 0.010 0.000 0.284 243 T C 0.701 175.373 174.700 -0.047 0.000 1.010 243 T CA -0.466 61.590 62.100 -0.074 0.000 1.025 243 T CB 1.359 70.020 68.868 -0.345 0.000 1.079 243 T HN 0.570 nan 8.240 nan 0.000 0.516 244 Q N 0.502 120.277 119.800 -0.042 0.000 2.152 244 Q HA -0.152 4.194 4.340 0.010 0.000 0.206 244 Q C 1.655 177.639 176.000 -0.028 0.000 0.985 244 Q CA 2.342 58.135 55.803 -0.018 0.000 0.863 244 Q CB -0.892 27.835 28.738 -0.018 0.000 0.904 244 Q HN 0.914 nan 8.270 nan 0.000 0.422 245 D N -1.300 119.047 120.400 -0.089 0.000 2.097 245 D HA -0.190 4.456 4.640 0.010 0.000 0.195 245 D C 1.553 177.864 176.300 0.019 0.000 0.989 245 D CA 1.445 55.405 54.000 -0.067 0.000 0.827 245 D CB -0.108 40.616 40.800 -0.127 0.000 0.966 245 D HN 0.416 nan 8.370 nan 0.000 0.456 246 H N -0.266 118.819 119.070 0.025 0.000 2.289 246 H HA -0.100 4.464 4.556 0.013 0.000 0.296 246 H C 2.453 177.788 175.328 0.012 0.000 1.091 246 H CA 1.276 57.340 56.048 0.027 0.000 1.274 246 H CB -0.902 28.886 29.762 0.044 0.000 1.364 246 H HN 0.100 nan 8.280 nan 0.000 0.490 247 V N 1.400 121.395 119.914 0.135 0.000 2.332 247 V HA -0.231 3.895 4.120 0.010 0.000 0.248 247 V C 1.982 178.098 176.094 0.037 0.000 1.055 247 V CA 2.168 64.500 62.300 0.053 0.000 1.038 247 V CB -0.323 31.515 31.823 0.025 0.000 0.651 247 V HN 0.386 nan 8.190 nan 0.000 0.450 248 D N -0.450 119.971 120.400 0.036 0.000 2.224 248 D HA -0.047 4.599 4.640 0.010 0.000 0.205 248 D C 1.987 178.306 176.300 0.031 0.000 0.965 248 D CA 0.710 54.724 54.000 0.023 0.000 0.852 248 D CB 0.005 40.813 40.800 0.013 0.000 0.947 248 D HN 0.291 nan 8.370 nan 0.000 0.494 249 I N 0.595 121.197 120.570 0.053 0.000 2.546 249 I HA -0.117 4.059 4.170 0.010 0.000 0.255 249 I C 2.083 178.228 176.117 0.047 0.000 1.163 249 I CA 0.662 61.995 61.300 0.056 0.000 1.457 249 I CB -0.633 37.424 38.000 0.094 0.000 1.092 249 I HN 0.028 nan 8.210 nan 0.000 0.434 250 L N 0.098 121.346 121.223 0.043 0.000 2.591 250 L HA 0.103 4.449 4.340 0.010 0.000 0.228 250 L C 2.378 179.258 176.870 0.018 0.000 1.133 250 L CA 0.215 55.072 54.840 0.029 0.000 0.880 250 L CB -0.587 41.483 42.059 0.018 0.000 1.033 250 L HN 0.199 nan 8.230 nan 0.000 0.450 251 G N 1.479 110.289 108.800 0.017 0.000 2.469 251 G HA2 -0.216 3.750 3.960 0.010 0.000 0.219 251 G HA3 -0.216 3.750 3.960 0.010 0.000 0.219 251 G C -0.698 174.208 174.900 0.011 0.000 1.150 251 G CA 0.688 45.795 45.100 0.010 0.000 0.763 251 G HN 0.324 nan 8.290 nan 0.000 0.561 252 P HA -0.071 nan 4.420 nan 0.000 0.214 252 P C 2.056 179.364 177.300 0.014 0.000 1.163 252 P CA 0.768 63.877 63.100 0.016 0.000 0.883 252 P CB -0.168 31.547 31.700 0.025 0.000 0.788 253 L N -1.237 119.996 121.223 0.016 0.000 2.191 253 L HA -0.140 4.206 4.340 0.010 0.000 0.212 253 L C 2.554 179.425 176.870 0.003 0.000 1.103 253 L CA 1.443 56.289 54.840 0.011 0.000 0.769 253 L CB -0.921 41.146 42.059 0.014 0.000 0.908 253 L HN 0.071 nan 8.230 nan 0.000 0.438 254 S N -0.365 115.337 115.700 0.002 0.000 2.387 254 S HA -0.071 4.404 4.470 0.010 0.000 0.226 254 S C 2.100 176.698 174.600 -0.002 0.000 1.026 254 S CA 1.034 59.232 58.200 -0.003 0.000 0.972 254 S CB 0.051 63.248 63.200 -0.005 0.000 0.814 254 S HN 0.431 nan 8.310 nan 0.000 0.477 255 A N 0.756 123.577 122.820 0.000 0.000 1.929 255 A HA -0.042 4.284 4.320 0.010 0.000 0.216 255 A C 2.123 179.707 177.584 -0.001 0.000 1.176 255 A CA 1.457 53.495 52.037 0.000 0.000 0.628 255 A CB -0.774 18.227 19.000 0.002 0.000 0.816 255 A HN 0.679 nan 8.150 nan 0.000 0.444 256 Q N -0.224 119.576 119.800 0.000 0.000 2.079 256 Q HA -0.166 4.180 4.340 0.010 0.000 0.200 256 Q C 2.093 178.091 176.000 -0.005 0.000 0.974 256 Q CA 2.279 58.081 55.803 -0.001 0.000 0.840 256 Q CB -0.178 28.560 28.738 0.000 0.000 0.898 256 Q HN 0.768 nan 8.270 nan 0.000 0.430 257 T N -4.613 109.937 114.554 -0.006 0.000 3.035 257 T HA 0.226 4.582 4.350 0.010 0.000 0.259 257 T C 1.352 176.047 174.700 -0.009 0.000 1.078 257 T CA 0.790 62.885 62.100 -0.008 0.000 1.132 257 T CB 0.383 69.245 68.868 -0.010 0.000 0.900 257 T HN 0.512 nan 8.240 nan 0.000 0.480 258 G N 1.475 110.270 108.800 -0.008 0.000 2.157 258 G HA2 -0.184 3.782 3.960 0.010 0.000 0.248 258 G HA3 -0.184 3.782 3.960 0.010 0.000 0.248 258 G C -0.005 174.890 174.900 -0.010 0.000 0.979 258 G CA 0.050 45.145 45.100 -0.008 0.000 0.650 258 G HN 0.662 nan 8.290 nan 0.000 0.529 259 I N 1.888 122.452 120.570 -0.011 0.000 2.306 259 I HA 0.575 4.751 4.170 0.010 0.000 0.288 259 I C 1.086 177.195 176.117 -0.014 0.000 1.036 259 I CA -0.452 60.840 61.300 -0.013 0.000 1.221 259 I CB 1.363 39.354 38.000 -0.015 0.000 1.385 259 I HN 0.304 nan 8.210 nan 0.000 0.472 260 A N 5.603 128.415 122.820 -0.013 0.000 2.561 260 A HA 0.104 4.430 4.320 0.010 0.000 0.234 260 A C 1.408 178.977 177.584 -0.025 0.000 1.055 260 A CA -0.154 51.875 52.037 -0.014 0.000 0.756 260 A CB 0.334 19.328 19.000 -0.010 0.000 0.986 260 A HN 0.656 nan 8.150 nan 0.000 0.505 261 V N 3.073 122.969 119.914 -0.030 0.000 2.287 261 V HA -0.276 3.850 4.120 0.010 0.000 0.248 261 V C 2.371 178.415 176.094 -0.083 0.000 1.053 261 V CA 2.313 64.582 62.300 -0.052 0.000 1.027 261 V CB -0.973 30.823 31.823 -0.044 0.000 0.646 261 V HN 0.813 nan 8.190 nan 0.000 0.447 262 L N -0.290 120.894 121.223 -0.064 0.000 2.265 262 L HA -0.155 4.191 4.340 0.010 0.000 0.215 262 L C 2.214 179.058 176.870 -0.043 0.000 1.117 262 L CA 1.156 55.954 54.840 -0.069 0.000 0.782 262 L CB -0.591 41.453 42.059 -0.026 0.000 0.914 262 L HN 0.378 nan 8.230 nan 0.000 0.441 263 D N -0.404 119.980 120.400 -0.027 0.000 2.162 263 D HA -0.143 4.503 4.640 0.010 0.000 0.203 263 D C 2.081 178.368 176.300 -0.021 0.000 0.967 263 D CA 0.954 54.949 54.000 -0.008 0.000 0.840 263 D CB 0.200 40.996 40.800 -0.007 0.000 0.972 263 D HN 0.191 nan 8.370 nan 0.000 0.482 264 M N 0.133 119.706 119.600 -0.045 0.000 2.254 264 M HA -0.063 4.423 4.480 0.010 0.000 0.265 264 M C 1.958 178.212 176.300 -0.077 0.000 1.066 264 M CA 1.021 56.293 55.300 -0.047 0.000 1.123 264 M CB -0.344 32.226 32.600 -0.049 0.000 1.388 264 M HN -0.039 nan 8.290 nan 0.000 0.425 265 C N -0.214 118.988 119.300 -0.164 0.000 2.435 265 C HA 0.037 4.503 4.460 0.010 0.000 0.279 265 C C 2.841 177.817 174.990 -0.022 0.000 1.321 265 C CA 0.908 59.718 59.018 -0.346 0.000 1.752 265 C CB -1.630 25.717 27.740 -0.656 0.000 1.959 265 C HN 0.695 nan 8.230 nan 0.000 0.500 266 A N 0.299 123.146 122.820 0.045 0.000 1.929 266 A HA 0.157 4.483 4.320 0.010 0.000 0.216 266 A C 2.330 179.992 177.584 0.130 0.000 1.176 266 A CA 1.756 53.883 52.037 0.151 0.000 0.628 266 A CB -0.703 18.390 19.000 0.156 0.000 0.816 266 A HN 0.538 nan 8.150 nan 0.000 0.444 267 A N -0.385 122.473 122.820 0.063 0.000 1.930 267 A HA -0.014 4.312 4.320 0.010 0.000 0.217 267 A C 2.159 179.779 177.584 0.059 0.000 1.175 267 A CA 1.388 53.450 52.037 0.042 0.000 0.627 267 A CB -0.497 18.510 19.000 0.012 0.000 0.815 267 A HN 0.494 nan 8.150 nan 0.000 0.443 268 L N -0.805 120.470 121.223 0.086 0.000 2.056 268 L HA -0.133 4.213 4.340 0.010 0.000 0.207 268 L C 2.535 179.467 176.870 0.104 0.000 1.078 268 L CA 1.785 56.691 54.840 0.110 0.000 0.749 268 L CB -0.404 41.773 42.059 0.196 0.000 0.901 268 L HN 0.389 nan 8.230 nan 0.000 0.433 269 K N -0.007 120.518 120.400 0.208 0.000 2.063 269 K HA -0.216 4.110 4.320 0.010 0.000 0.208 269 K C 1.858 178.492 176.600 0.057 0.000 1.048 269 K CA 1.314 57.685 56.287 0.140 0.000 0.928 269 K CB 0.057 32.703 32.500 0.243 0.000 0.713 269 K HN 0.360 nan 8.250 nan 0.000 0.442 270 E N 0.820 121.072 120.200 0.087 0.000 2.051 270 E HA -0.152 4.204 4.350 0.010 0.000 0.192 270 E C 2.241 178.840 176.600 -0.001 0.000 0.991 270 E CA 0.831 57.273 56.400 0.070 0.000 0.799 270 E CB -0.272 29.475 29.700 0.079 0.000 0.748 270 E HN 0.317 nan 8.360 nan 0.000 0.449 271 L N 0.569 121.779 121.223 -0.022 0.000 2.012 271 L HA -0.195 4.151 4.340 0.010 0.000 0.210 271 L C 2.678 179.459 176.870 -0.148 0.000 1.073 271 L CA 0.931 55.737 54.840 -0.057 0.000 0.748 271 L CB -0.521 41.517 42.059 -0.035 0.000 0.891 271 L HN 0.113 nan 8.230 nan 0.000 0.431 272 L N -0.833 120.241 121.223 -0.248 0.000 2.046 272 L HA -0.234 4.112 4.340 0.010 0.000 0.208 272 L C 2.695 179.193 176.870 -0.620 0.000 1.077 272 L CA 1.412 55.922 54.840 -0.551 0.000 0.747 272 L CB -0.425 41.200 42.059 -0.724 0.000 0.896 272 L HN 0.389 nan 8.230 nan 0.000 0.432 273 Q N -0.644 118.983 119.800 -0.288 0.000 2.163 273 Q HA -0.050 4.296 4.340 0.010 0.000 0.198 273 Q C 1.443 177.422 176.000 -0.035 0.000 0.954 273 Q CA 0.918 56.667 55.803 -0.090 0.000 0.851 273 Q CB 0.118 28.880 28.738 0.040 0.000 0.928 273 Q HN 0.490 nan 8.270 nan 0.000 0.459 274 N N -0.467 118.213 118.700 -0.033 0.000 2.254 274 N HA 0.132 4.878 4.740 0.010 0.000 0.190 274 N C 0.409 175.907 175.510 -0.019 0.000 1.107 274 N CA 0.934 53.982 53.050 -0.004 0.000 0.869 274 N CB 1.263 39.763 38.487 0.022 0.000 0.983 274 N HN 0.230 nan 8.380 nan 0.000 0.487 275 G N 1.119 109.888 108.800 -0.052 0.000 2.829 275 G HA2 -0.262 3.704 3.960 0.010 0.000 0.628 275 G HA3 -0.262 3.704 3.960 0.010 0.000 0.628 275 G C 0.393 175.280 174.900 -0.021 0.000 1.412 275 G CA -0.097 44.978 45.100 -0.040 0.000 0.864 275 G HN 0.148 nan 8.290 nan 0.000 0.544 276 M N 0.266 119.859 119.600 -0.012 0.000 2.495 276 M HA 0.162 4.648 4.480 0.010 0.000 0.237 276 M C 1.096 177.397 176.300 0.001 0.000 1.131 276 M CA 0.472 55.770 55.300 -0.003 0.000 1.032 276 M CB -0.161 32.440 32.600 0.002 0.000 1.513 276 M HN 0.664 nan 8.290 nan 0.000 0.488 277 N N 1.847 120.549 118.700 0.002 0.000 2.698 277 N HA -0.207 4.539 4.740 0.010 0.000 0.258 277 N C 0.733 176.247 175.510 0.006 0.000 0.978 277 N CA 0.794 53.847 53.050 0.005 0.000 0.777 277 N CB -1.433 37.057 38.487 0.006 0.000 0.907 277 N HN 0.702 nan 8.380 nan 0.000 0.543 278 G N -1.636 107.168 108.800 0.007 0.000 2.284 278 G HA2 -0.381 3.585 3.960 0.010 0.000 0.247 278 G HA3 -0.381 3.585 3.960 0.010 0.000 0.247 278 G C 0.250 175.153 174.900 0.007 0.000 1.012 278 G CA 0.360 45.464 45.100 0.007 0.000 0.618 278 G HN 0.531 nan 8.290 nan 0.000 0.521 279 R N 1.338 121.841 120.500 0.005 0.000 2.531 279 R HA 0.549 4.895 4.340 0.010 0.000 0.273 279 R C 0.751 177.055 176.300 0.007 0.000 1.070 279 R CA 0.511 56.614 56.100 0.005 0.000 1.112 279 R CB 0.717 31.019 30.300 0.003 0.000 1.049 279 R HN 0.443 nan 8.270 nan 0.000 0.508 280 T N -1.481 113.077 114.554 0.007 0.000 2.919 280 T HA 0.674 5.030 4.350 0.010 0.000 0.282 280 T C 0.217 174.923 174.700 0.010 0.000 1.020 280 T CA -0.849 61.258 62.100 0.011 0.000 0.994 280 T CB 1.127 70.001 68.868 0.011 0.000 1.180 280 T HN 0.396 nan 8.240 nan 0.000 0.566 281 I N 1.271 121.849 120.570 0.014 0.000 2.500 281 I HA 0.305 4.481 4.170 0.010 0.000 0.286 281 I C -0.104 176.018 176.117 0.009 0.000 1.063 281 I CA -0.967 60.340 61.300 0.012 0.000 1.062 281 I CB 1.623 39.635 38.000 0.021 0.000 1.223 281 I HN 0.722 nan 8.210 nan 0.000 0.435 282 L N 6.530 127.751 121.223 -0.004 0.000 3.717 282 L HA -0.318 4.028 4.340 0.010 0.000 0.414 282 L C 1.269 178.136 176.870 -0.004 0.000 1.228 282 L CA 0.827 55.659 54.840 -0.014 0.000 0.918 282 L CB -1.574 40.468 42.059 -0.029 0.000 1.865 282 L HN 1.159 nan 8.230 nan 0.000 0.922 283 G N -1.362 107.439 108.800 0.002 0.000 2.304 283 G HA2 -0.373 3.593 3.960 0.010 0.000 0.252 283 G HA3 -0.373 3.593 3.960 0.010 0.000 0.252 283 G C 0.341 175.251 174.900 0.016 0.000 1.014 283 G CA 0.598 45.702 45.100 0.007 0.000 0.619 283 G HN 0.701 nan 8.290 nan 0.000 0.525 284 S N 0.713 116.427 115.700 0.024 0.000 2.548 284 S HA 0.507 4.983 4.470 0.010 0.000 0.277 284 S C 1.757 176.375 174.600 0.030 0.000 1.315 284 S CA 1.022 59.243 58.200 0.034 0.000 1.050 284 S CB 1.091 64.323 63.200 0.053 0.000 0.918 284 S HN 1.111 nan 8.310 nan 0.000 0.497 285 T N 2.474 117.045 114.554 0.028 0.000 3.100 285 T HA 0.298 4.654 4.350 0.010 0.000 0.253 285 T C 0.342 175.060 174.700 0.030 0.000 1.118 285 T CA 0.112 62.227 62.100 0.025 0.000 1.058 285 T CB -0.282 68.598 68.868 0.021 0.000 0.953 285 T HN 0.387 nan 8.240 nan 0.000 0.515 286 I N 0.734 121.327 120.570 0.039 0.000 2.740 286 I HA 0.418 4.594 4.170 0.010 0.000 0.303 286 I C -0.589 175.566 176.117 0.063 0.000 1.044 286 I CA -1.571 59.758 61.300 0.047 0.000 1.064 286 I CB 2.248 40.273 38.000 0.042 0.000 1.249 286 I HN 0.098 nan 8.210 nan 0.000 0.433 287 L N 5.355 126.625 121.223 0.079 0.000 2.407 287 L HA 0.213 4.559 4.340 0.010 0.000 0.282 287 L C 0.146 177.076 176.870 0.100 0.000 1.110 287 L CA -0.408 54.495 54.840 0.105 0.000 0.863 287 L CB -0.217 41.935 42.059 0.155 0.000 1.207 287 L HN 0.446 nan 8.230 nan 0.000 0.454 288 E N 3.568 123.837 120.200 0.115 0.000 2.376 288 E HA -0.029 4.327 4.350 0.010 0.000 0.266 288 E C 0.240 176.898 176.600 0.096 0.000 1.009 288 E CA 0.218 56.692 56.400 0.123 0.000 0.902 288 E CB 1.173 31.036 29.700 0.271 0.000 0.972 288 E HN 0.562 nan 8.360 nan 0.000 0.439 289 D N 1.910 122.306 120.400 -0.008 0.000 2.527 289 D HA -0.026 4.620 4.640 0.010 0.000 0.224 289 D C 0.202 176.427 176.300 -0.125 0.000 1.217 289 D CA -0.069 53.904 54.000 -0.045 0.000 0.819 289 D CB 0.365 41.100 40.800 -0.108 0.000 1.061 289 D HN 0.174 nan 8.370 nan 0.000 0.515 290 E N 0.143 120.175 120.200 -0.280 0.000 2.481 290 E HA 0.090 4.446 4.350 0.010 0.000 0.195 290 E C -0.198 176.060 176.600 -0.571 0.000 1.047 290 E CA 0.179 56.295 56.400 -0.472 0.000 0.867 290 E CB 0.069 29.385 29.700 -0.640 0.000 0.858 290 E HN 0.385 nan 8.360 nan 0.000 0.513 291 F N 1.106 121.047 119.950 -0.015 0.000 2.427 291 F HA 0.208 4.737 4.527 0.004 0.000 0.346 291 F C 1.119 176.918 175.800 -0.002 0.000 1.120 291 F CA -1.037 56.954 58.000 -0.015 0.000 1.033 291 F CB 1.227 40.216 39.000 -0.018 0.000 1.126 291 F HN -0.307 nan 8.300 nan 0.000 0.462 292 T N -0.216 114.441 114.554 0.173 0.000 2.881 292 T HA 0.335 4.691 4.350 0.010 0.000 0.278 292 T C -2.064 172.727 174.700 0.152 0.000 0.982 292 T CA -2.059 60.123 62.100 0.136 0.000 0.989 292 T CB 1.695 70.649 68.868 0.144 0.000 1.058 292 T HN 0.240 nan 8.240 nan 0.000 0.529 293 P HA -0.044 nan 4.420 nan 0.000 0.216 293 P C 1.280 178.695 177.300 0.192 0.000 1.150 293 P CA 0.966 64.142 63.100 0.127 0.000 0.843 293 P CB -0.143 31.618 31.700 0.102 0.000 0.787 294 F N 0.758 120.730 119.950 0.036 0.000 2.120 294 F HA -0.270 4.263 4.527 0.010 0.000 0.300 294 F C 1.472 177.295 175.800 0.039 0.000 1.095 294 F CA 1.269 59.289 58.000 0.033 0.000 1.249 294 F CB -0.155 38.865 39.000 0.033 0.000 0.995 294 F HN -0.108 nan 8.300 nan 0.000 0.480 295 D N 0.187 120.590 120.400 0.005 0.000 2.117 295 D HA -0.176 4.470 4.640 0.010 0.000 0.197 295 D C 2.303 178.562 176.300 -0.067 0.000 0.987 295 D CA 1.594 55.536 54.000 -0.096 0.000 0.829 295 D CB -0.520 40.334 40.800 0.090 0.000 0.961 295 D HN 0.192 nan 8.370 nan 0.000 0.460 296 V N 0.612 120.522 119.914 -0.006 0.000 2.307 296 V HA -0.118 4.008 4.120 0.010 0.000 0.245 296 V C 1.599 177.681 176.094 -0.020 0.000 1.045 296 V CA 0.568 62.847 62.300 -0.036 0.000 1.024 296 V CB -0.507 31.309 31.823 -0.011 0.000 0.651 296 V HN 0.020 nan 8.190 nan 0.000 0.449 297 V N 0.000 119.932 119.914 0.029 0.000 2.409 297 V HA 0.000 4.126 4.120 0.010 0.000 0.244 297 V CA 0.000 62.327 62.300 0.044 0.000 1.235 297 V CB 0.000 31.887 31.823 0.106 0.000 1.184 297 V HN 0.000 nan 8.190 nan 0.000 0.556