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 3d2w_1_A DATA FIRST_RESID 190 DATA SEQUENCE GSKVFVGRCT EDMTAEELQQ FFCQYGEVVD VFIPKPFRAF AFVTFADDKV DATA SEQUENCE AQSLCGEDLI IKGISVHISN AE 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 190 G HA2 0.000 nan 3.960 nan 0.000 0.000 190 G HA3 0.000 3.959 3.960 -0.001 0.000 0.000 190 G C 0.000 174.935 174.900 0.058 0.000 0.000 190 G CA 0.000 45.120 45.100 0.033 0.000 0.000 191 S N -0.096 115.652 115.700 0.082 0.000 2.602 191 S HA 0.368 4.838 4.470 -0.001 0.000 0.240 191 S C 0.377 175.104 174.600 0.213 0.000 0.992 191 S CA -0.387 57.899 58.200 0.143 0.000 0.971 191 S CB 0.531 63.816 63.200 0.142 0.000 0.855 191 S HN 0.439 nan 8.310 nan 0.000 0.481 192 K N 1.883 122.378 120.400 0.158 0.000 2.244 192 K HA 0.569 4.889 4.320 -0.001 0.000 0.260 192 K C -0.654 176.076 176.600 0.217 0.000 0.951 192 K CA -0.707 55.684 56.287 0.174 0.000 0.826 192 K CB 1.930 34.493 32.500 0.104 0.000 1.108 192 K HN 0.233 nan 8.250 nan 0.000 0.433 193 V N 1.225 121.283 119.914 0.240 0.000 2.769 193 V HA 0.590 4.709 4.120 -0.001 0.000 0.312 193 V C -0.676 175.565 176.094 0.245 0.000 1.058 193 V CA -1.054 61.375 62.300 0.215 0.000 0.952 193 V CB 1.239 33.152 31.823 0.151 0.000 1.019 193 V HN 0.727 nan 8.190 nan 0.000 0.445 194 F N 3.585 123.560 119.950 0.041 0.000 2.394 194 F HA 0.747 5.273 4.527 -0.002 0.000 0.340 194 F C -0.308 175.404 175.800 -0.148 0.000 1.105 194 F CA -0.425 57.467 58.000 -0.181 0.000 1.124 194 F CB 1.513 40.417 39.000 -0.159 0.000 1.145 194 F HN 0.447 nan 8.300 nan 0.000 0.505 195 V N 6.366 125.789 119.914 -0.818 0.000 2.326 195 V HA 0.531 4.650 4.120 -0.001 0.000 0.281 195 V C 0.402 176.087 176.094 -0.681 0.000 1.015 195 V CA -0.552 61.460 62.300 -0.480 0.000 0.823 195 V CB 0.767 32.448 31.823 -0.235 0.000 1.009 195 V HN 1.012 nan 8.190 nan 0.000 0.436 196 G N 3.040 111.620 108.800 -0.365 0.000 2.412 196 G HA2 0.622 4.581 3.960 -0.001 0.000 0.318 196 G HA3 0.622 4.581 3.960 -0.001 0.000 0.318 196 G C 0.247 175.154 174.900 0.012 0.000 1.146 196 G CA -0.713 44.298 45.100 -0.149 0.000 0.882 196 G HN 0.750 nan 8.290 nan 0.000 0.501 197 R N -1.278 119.250 120.500 0.046 0.000 3.774 197 R HA -0.175 4.164 4.340 -0.001 0.000 0.320 197 R C 0.165 176.501 176.300 0.059 0.000 1.175 197 R CA 0.282 56.421 56.100 0.065 0.000 0.849 197 R CB -2.852 27.494 30.300 0.076 0.000 1.365 197 R HN 0.468 nan 8.270 nan 0.000 0.502 198 C N 1.225 120.550 119.300 0.040 0.000 2.703 198 C HA 0.280 4.739 4.460 -0.001 0.000 0.411 198 C C 1.823 176.950 174.990 0.228 0.000 1.290 198 C CA 0.308 59.375 59.018 0.082 0.000 2.054 198 C CB 0.659 28.428 27.740 0.048 0.000 2.732 198 C HN 0.514 nan 8.230 nan 0.000 0.650 199 T N -1.089 113.572 114.554 0.177 0.000 2.952 199 T HA 0.317 4.667 4.350 -0.001 0.000 0.286 199 T C 0.673 175.346 174.700 -0.046 0.000 1.024 199 T CA -0.542 61.639 62.100 0.135 0.000 1.029 199 T CB 1.290 70.159 68.868 0.002 0.000 1.094 199 T HN 0.765 nan 8.240 nan 0.000 0.515 200 E N 0.423 120.268 120.200 -0.592 0.000 2.153 200 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 200 E C 1.506 177.917 176.600 -0.315 0.000 0.988 200 E CA 1.536 57.444 56.400 -0.821 0.000 0.811 200 E CB -0.093 28.938 29.700 -1.114 0.000 0.746 200 E HN 0.792 nan 8.360 nan 0.000 0.466 201 D N -0.096 120.177 120.400 -0.212 0.000 2.371 201 D HA -0.148 4.491 4.640 -0.001 0.000 0.221 201 D C 0.380 176.634 176.300 -0.077 0.000 0.986 201 D CA 0.262 54.187 54.000 -0.126 0.000 0.899 201 D CB -0.158 40.581 40.800 -0.102 0.000 0.902 201 D HN 0.274 nan 8.370 nan 0.000 0.530 202 M N 2.377 121.943 119.600 -0.056 0.000 2.266 202 M HA 0.089 4.568 4.480 -0.001 0.000 0.340 202 M C 0.372 176.666 176.300 -0.010 0.000 1.486 202 M CA 0.047 55.334 55.300 -0.022 0.000 1.209 202 M CB 0.792 33.392 32.600 -0.001 0.000 1.714 202 M HN -0.050 nan 8.290 nan 0.000 0.459 203 T N -0.063 114.484 114.554 -0.011 0.000 2.874 203 T HA 0.518 4.867 4.350 -0.001 0.000 0.281 203 T C 1.256 175.961 174.700 0.010 0.000 0.994 203 T CA -0.448 61.645 62.100 -0.011 0.000 1.015 203 T CB 1.529 70.388 68.868 -0.014 0.000 1.028 203 T HN 0.638 nan 8.240 nan 0.000 0.523 204 A N 0.157 122.975 122.820 -0.003 0.000 1.908 204 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 204 A C 2.289 179.894 177.584 0.036 0.000 1.181 204 A CA 1.986 54.029 52.037 0.011 0.000 0.627 204 A CB -1.189 17.802 19.000 -0.016 0.000 0.818 204 A HN 1.043 nan 8.150 nan 0.000 0.445 205 E N -0.256 119.959 120.200 0.024 0.000 2.051 205 E HA -0.238 4.112 4.350 -0.001 0.000 0.192 205 E C 1.956 178.589 176.600 0.057 0.000 0.991 205 E CA 1.456 57.876 56.400 0.033 0.000 0.799 205 E CB -0.147 29.563 29.700 0.017 0.000 0.748 205 E HN 0.757 nan 8.360 nan 0.000 0.449 206 E N 0.296 120.527 120.200 0.052 0.000 2.077 206 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 206 E C 2.308 178.989 176.600 0.134 0.000 0.989 206 E CA 1.030 57.471 56.400 0.068 0.000 0.800 206 E CB -0.048 29.672 29.700 0.033 0.000 0.746 206 E HN 0.333 nan 8.360 nan 0.000 0.452 207 L N 0.923 122.240 121.223 0.157 0.000 2.056 207 L HA -0.207 4.132 4.340 -0.001 0.000 0.207 207 L C 2.848 179.961 176.870 0.405 0.000 1.078 207 L CA 1.025 56.054 54.840 0.315 0.000 0.749 207 L CB -0.456 41.767 42.059 0.273 0.000 0.901 207 L HN 0.226 nan 8.230 nan 0.000 0.433 208 Q N 0.397 120.331 119.800 0.224 0.000 2.050 208 Q HA -0.256 4.083 4.340 -0.001 0.000 0.202 208 Q C 2.118 178.219 176.000 0.168 0.000 0.980 208 Q CA 1.814 57.723 55.803 0.176 0.000 0.840 208 Q CB -0.055 28.734 28.738 0.084 0.000 0.898 208 Q HN 0.569 nan 8.270 nan 0.000 0.424 209 Q N -0.678 119.200 119.800 0.130 0.000 2.096 209 Q HA -0.178 4.161 4.340 -0.001 0.000 0.204 209 Q C 1.889 177.932 176.000 0.072 0.000 0.982 209 Q CA 1.855 57.708 55.803 0.083 0.000 0.850 209 Q CB -0.257 28.521 28.738 0.067 0.000 0.901 209 Q HN 0.371 nan 8.270 nan 0.000 0.422 210 F N -0.348 119.587 119.950 -0.026 0.000 2.113 210 F HA -0.165 4.361 4.527 -0.001 0.000 0.297 210 F C 1.499 177.181 175.800 -0.198 0.000 1.103 210 F CA 1.319 59.223 58.000 -0.160 0.000 1.248 210 F CB -0.057 38.792 39.000 -0.252 0.000 0.999 210 F HN -0.036 nan 8.300 nan 0.000 0.475 211 F N 0.158 120.232 119.950 0.207 0.000 2.456 211 F HA -0.076 4.451 4.527 0.000 0.000 0.298 211 F C 2.659 178.580 175.800 0.203 0.000 1.104 211 F CA 0.922 59.099 58.000 0.294 0.000 1.435 211 F CB -0.788 38.459 39.000 0.412 0.000 1.078 211 F HN 0.257 nan 8.300 nan 0.000 0.546 212 C N 0.348 119.762 119.300 0.190 0.000 2.491 212 C HA -0.073 4.386 4.460 -0.001 0.000 0.277 212 C C 2.518 177.492 174.990 -0.026 0.000 1.455 212 C CA 0.376 59.474 59.018 0.133 0.000 1.758 212 C CB -1.819 25.970 27.740 0.081 0.000 1.745 212 C HN 0.655 nan 8.230 nan 0.000 0.558 213 Q N 0.083 119.714 119.800 -0.283 0.000 2.226 213 Q HA -0.204 4.135 4.340 -0.001 0.000 0.204 213 Q C 1.454 177.225 176.000 -0.382 0.000 0.975 213 Q CA 1.835 57.367 55.803 -0.452 0.000 0.866 213 Q CB -0.696 27.578 28.738 -0.772 0.000 0.915 213 Q HN 0.803 nan 8.270 nan 0.000 0.440 214 Y N 0.435 120.747 120.300 0.021 0.000 2.503 214 Y HA 0.383 4.933 4.550 -0.001 0.000 0.278 214 Y C 1.201 177.121 175.900 0.033 0.000 1.111 214 Y CA 0.055 58.160 58.100 0.009 0.000 1.270 214 Y CB 0.966 39.422 38.460 -0.006 0.000 1.063 214 Y HN 0.295 nan 8.280 nan 0.000 0.548 215 G N 0.044 109.000 108.800 0.260 0.000 2.328 215 G HA2 0.013 3.973 3.960 -0.001 0.000 0.299 215 G HA3 0.013 3.973 3.960 -0.001 0.000 0.299 215 G C -1.731 173.360 174.900 0.318 0.000 1.435 215 G CA -1.137 44.105 45.100 0.236 0.000 0.865 215 G HN -0.054 nan 8.290 nan 0.000 0.601 216 E N -0.318 120.019 120.200 0.228 0.000 2.558 216 E HA 0.283 4.633 4.350 -0.001 0.000 0.255 216 E C -0.055 176.667 176.600 0.204 0.000 0.968 216 E CA -0.036 56.470 56.400 0.178 0.000 0.939 216 E CB 0.587 30.358 29.700 0.118 0.000 0.921 216 E HN 0.303 nan 8.360 nan 0.000 0.477 217 V N 5.900 125.863 119.914 0.083 0.000 2.427 217 V HA 0.071 4.190 4.120 -0.001 0.000 0.286 217 V C 1.043 177.109 176.094 -0.048 0.000 1.034 217 V CA -0.245 61.998 62.300 -0.094 0.000 0.893 217 V CB 1.350 33.093 31.823 -0.133 0.000 0.982 217 V HN 0.731 nan 8.190 nan 0.000 0.452 218 V N -0.302 119.571 119.914 -0.069 0.000 3.635 218 V HA 0.495 4.615 4.120 -0.001 0.000 0.266 218 V C 0.232 176.312 176.094 -0.022 0.000 1.316 218 V CA 0.488 62.775 62.300 -0.021 0.000 1.060 218 V CB 0.653 32.480 31.823 0.006 0.000 0.820 218 V HN 0.750 nan 8.190 nan 0.000 0.447 219 D N -0.966 119.405 120.400 -0.049 0.000 2.609 219 D HA 0.646 5.285 4.640 -0.001 0.000 0.239 219 D C -1.612 174.679 176.300 -0.015 0.000 1.229 219 D CA -0.113 53.882 54.000 -0.009 0.000 0.808 219 D CB 2.909 43.724 40.800 0.024 0.000 1.448 219 D HN -0.015 nan 8.370 nan 0.000 0.433 220 V N 2.292 122.230 119.914 0.041 0.000 2.686 220 V HA 0.544 4.663 4.120 -0.001 0.000 0.306 220 V C -1.053 175.135 176.094 0.157 0.000 1.065 220 V CA -0.831 61.510 62.300 0.067 0.000 0.894 220 V CB 1.968 33.809 31.823 0.030 0.000 1.004 220 V HN 0.501 nan 8.190 nan 0.000 0.424 221 F N 5.536 125.533 119.950 0.078 0.000 2.477 221 F HA 0.740 5.267 4.527 0.001 0.000 0.335 221 F C -0.610 175.240 175.800 0.083 0.000 1.130 221 F CA -0.602 57.463 58.000 0.108 0.000 0.948 221 F CB 1.274 40.388 39.000 0.189 0.000 1.154 221 F HN 0.345 nan 8.300 nan 0.000 0.439 222 I N 7.981 128.343 120.570 -0.346 0.000 2.382 222 I HA 0.341 4.511 4.170 -0.001 0.000 0.286 222 I C -2.341 173.505 176.117 -0.452 0.000 1.002 222 I CA -2.188 58.954 61.300 -0.264 0.000 1.135 222 I CB 1.778 39.675 38.000 -0.171 0.000 1.288 222 I HN 0.421 nan 8.210 nan 0.000 0.448 223 P HA 0.133 nan 4.420 nan 0.000 0.267 223 P C -1.198 176.003 177.300 -0.165 0.000 1.200 223 P CA -0.209 62.792 63.100 -0.164 0.000 0.772 223 P CB 0.529 32.081 31.700 -0.247 0.000 0.855 224 K N 2.791 123.136 120.400 -0.092 0.000 2.507 224 K HA 0.496 4.816 4.320 -0.001 0.000 0.252 224 K C -2.168 174.433 176.600 0.002 0.000 0.943 224 K CA -1.381 54.880 56.287 -0.043 0.000 0.808 224 K CB 0.276 32.739 32.500 -0.061 0.000 1.142 224 K HN 0.315 nan 8.250 nan 0.000 0.426 225 P HA 0.141 nan 4.420 nan 0.000 0.274 225 P C -0.784 176.542 177.300 0.043 0.000 1.260 225 P CA -0.659 62.465 63.100 0.040 0.000 0.793 225 P CB 0.316 32.047 31.700 0.052 0.000 1.048 226 F N 1.355 121.265 119.950 -0.068 0.000 2.602 226 F HA 0.045 4.571 4.527 -0.001 0.000 0.385 226 F C 1.196 176.948 175.800 -0.079 0.000 1.063 226 F CA 0.491 58.436 58.000 -0.093 0.000 1.233 226 F CB 0.393 39.352 39.000 -0.068 0.000 1.067 226 F HN 0.182 nan 8.300 nan 0.000 0.564 227 R N 4.658 124.641 120.500 -0.862 0.000 2.549 227 R HA 0.349 4.688 4.340 -0.001 0.000 0.344 227 R C 0.569 176.404 176.300 -0.775 0.000 0.979 227 R CA 0.444 56.135 56.100 -0.681 0.000 1.140 227 R CB 0.405 30.482 30.300 -0.372 0.000 1.377 227 R HN 0.835 nan 8.270 nan 0.000 0.541 228 A N 1.283 123.226 122.820 -1.462 0.000 2.925 228 A HA -0.238 4.081 4.320 -0.001 0.000 0.265 228 A C -0.066 177.409 177.584 -0.181 0.000 1.419 228 A CA 1.534 53.146 52.037 -0.708 0.000 0.807 228 A CB -2.398 16.396 19.000 -0.343 0.000 1.043 228 A HN 0.534 nan 8.150 nan 0.000 0.600 229 F N -4.757 114.990 119.950 -0.339 0.000 2.745 229 F HA 0.922 5.448 4.527 -0.001 0.000 0.316 229 F C -0.229 175.347 175.800 -0.373 0.000 1.155 229 F CA -0.744 56.994 58.000 -0.437 0.000 0.937 229 F CB 0.750 39.386 39.000 -0.606 0.000 1.361 229 F HN 1.234 nan 8.300 nan 0.000 0.472 230 A N 0.552 123.185 122.820 -0.312 0.000 2.602 230 A HA 0.821 5.140 4.320 -0.001 0.000 0.290 230 A C -2.331 175.011 177.584 -0.404 0.000 1.114 230 A CA -0.774 51.133 52.037 -0.218 0.000 0.683 230 A CB 1.181 20.110 19.000 -0.118 0.000 1.281 230 A HN 0.722 nan 8.150 nan 0.000 0.416 231 F N 0.046 120.073 119.950 0.128 0.000 2.495 231 F HA 0.634 5.161 4.527 0.000 0.000 0.327 231 F C -0.063 175.713 175.800 -0.041 0.000 1.103 231 F CA -0.624 57.417 58.000 0.068 0.000 0.949 231 F CB 2.524 41.601 39.000 0.128 0.000 1.142 231 F HN 0.304 nan 8.300 nan 0.000 0.457 232 V N 1.918 121.835 119.914 0.004 0.000 2.531 232 V HA 0.469 4.588 4.120 -0.001 0.000 0.301 232 V C -0.537 175.413 176.094 -0.241 0.000 1.034 232 V CA -0.690 61.466 62.300 -0.241 0.000 0.865 232 V CB 2.067 33.505 31.823 -0.641 0.000 0.995 232 V HN 0.791 nan 8.190 nan 0.000 0.424 233 T N 5.511 119.910 114.554 -0.259 0.000 2.771 233 T HA 0.670 5.020 4.350 -0.001 0.000 0.281 233 T C -0.581 173.916 174.700 -0.338 0.000 0.982 233 T CA -0.082 61.918 62.100 -0.166 0.000 0.978 233 T CB 0.602 69.444 68.868 -0.042 0.000 0.930 233 T HN 0.273 nan 8.240 nan 0.000 0.447 234 F N 0.752 120.726 119.950 0.041 0.000 2.432 234 F HA 0.562 5.087 4.527 -0.003 0.000 0.329 234 F C 1.465 177.290 175.800 0.042 0.000 1.076 234 F CA -1.197 56.834 58.000 0.053 0.000 1.018 234 F CB 0.965 40.000 39.000 0.060 0.000 1.201 234 F HN 0.657 nan 8.300 nan 0.000 0.489 235 A N 0.151 123.108 122.820 0.229 0.000 1.969 235 A HA -0.097 4.222 4.320 -0.001 0.000 0.218 235 A C 0.533 178.197 177.584 0.133 0.000 1.169 235 A CA 1.376 53.497 52.037 0.140 0.000 0.635 235 A CB -0.458 18.607 19.000 0.109 0.000 0.810 235 A HN 0.648 nan 8.150 nan 0.000 0.445 236 D N -0.983 119.515 120.400 0.163 0.000 2.303 236 D HA 0.368 5.008 4.640 -0.001 0.000 0.236 236 D C -0.165 176.177 176.300 0.070 0.000 1.068 236 D CA -0.508 53.547 54.000 0.093 0.000 0.830 236 D CB 1.087 41.927 40.800 0.066 0.000 1.109 236 D HN 0.044 nan 8.370 nan 0.000 0.496 237 D N 2.313 122.741 120.400 0.048 0.000 2.123 237 D HA -0.158 4.481 4.640 -0.001 0.000 0.196 237 D C 1.630 177.918 176.300 -0.021 0.000 0.992 237 D CA 1.107 55.123 54.000 0.027 0.000 0.833 237 D CB 0.363 41.175 40.800 0.021 0.000 0.954 237 D HN 0.365 nan 8.370 nan 0.000 0.455 238 K N 0.317 120.700 120.400 -0.027 0.000 2.103 238 K HA -0.095 4.224 4.320 -0.001 0.000 0.207 238 K C 2.133 178.668 176.600 -0.108 0.000 1.048 238 K CA 0.550 56.807 56.287 -0.050 0.000 0.930 238 K CB -0.452 32.029 32.500 -0.031 0.000 0.716 238 K HN 0.160 nan 8.250 nan 0.000 0.444 239 V N 1.379 121.200 119.914 -0.155 0.000 2.307 239 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 239 V C 2.515 178.302 176.094 -0.512 0.000 1.045 239 V CA 1.942 64.045 62.300 -0.328 0.000 1.024 239 V CB -0.798 30.787 31.823 -0.397 0.000 0.651 239 V HN 0.296 nan 8.190 nan 0.000 0.449 240 A N -0.639 121.918 122.820 -0.439 0.000 1.883 240 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 240 A C 2.177 179.669 177.584 -0.152 0.000 1.186 240 A CA 1.675 53.547 52.037 -0.275 0.000 0.624 240 A CB -0.497 18.530 19.000 0.045 0.000 0.822 240 A HN 0.521 nan 8.150 nan 0.000 0.444 241 Q N 0.364 120.100 119.800 -0.108 0.000 2.170 241 Q HA -0.126 4.213 4.340 -0.001 0.000 0.203 241 Q C 2.455 178.400 176.000 -0.091 0.000 0.976 241 Q CA 1.817 57.578 55.803 -0.071 0.000 0.858 241 Q CB -0.796 27.915 28.738 -0.045 0.000 0.907 241 Q HN 0.851 nan 8.270 nan 0.000 0.433 242 S N -0.156 115.465 115.700 -0.131 0.000 2.423 242 S HA -0.027 4.443 4.470 -0.001 0.000 0.231 242 S C 1.933 176.440 174.600 -0.155 0.000 1.014 242 S CA 0.586 58.709 58.200 -0.128 0.000 0.965 242 S CB -0.303 62.816 63.200 -0.135 0.000 0.785 242 S HN 0.302 nan 8.310 nan 0.000 0.495 243 L N 0.739 121.844 121.223 -0.198 0.000 2.375 243 L HA 0.201 4.540 4.340 -0.001 0.000 0.215 243 L C 0.800 177.606 176.870 -0.108 0.000 1.108 243 L CA -0.371 54.356 54.840 -0.189 0.000 0.830 243 L CB -0.425 41.510 42.059 -0.207 0.000 0.959 243 L HN 0.311 nan 8.230 nan 0.000 0.457 244 C N 1.399 120.648 119.300 -0.084 0.000 2.648 244 C HA 0.363 4.822 4.460 -0.001 0.000 0.419 244 C C 1.685 176.636 174.990 -0.064 0.000 1.352 244 C CA 0.596 59.575 59.018 -0.065 0.000 1.816 244 C CB -0.431 27.292 27.740 -0.029 0.000 2.598 244 C HN 0.827 nan 8.230 nan 0.000 0.598 245 G N 3.014 111.750 108.800 -0.108 0.000 2.195 245 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.246 245 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.246 245 G C -0.118 174.783 174.900 0.001 0.000 0.984 245 G CA 0.081 45.175 45.100 -0.011 0.000 0.633 245 G HN 0.778 nan 8.290 nan 0.000 0.525 246 E N 0.836 120.990 120.200 -0.076 0.000 2.318 246 E HA 0.473 4.823 4.350 -0.001 0.000 0.265 246 E C -0.937 175.677 176.600 0.024 0.000 1.069 246 E CA -0.496 55.900 56.400 -0.007 0.000 0.893 246 E CB 0.829 30.516 29.700 -0.023 0.000 1.076 246 E HN 0.285 nan 8.360 nan 0.000 0.414 247 D N 2.214 122.676 120.400 0.103 0.000 2.481 247 D HA 0.312 4.951 4.640 -0.001 0.000 0.246 247 D C -0.509 175.858 176.300 0.113 0.000 1.109 247 D CA -0.266 53.818 54.000 0.139 0.000 0.845 247 D CB 1.386 42.287 40.800 0.168 0.000 1.160 247 D HN 0.161 nan 8.370 nan 0.000 0.534 248 L N 1.654 122.949 121.223 0.120 0.000 2.322 248 L HA 0.520 4.859 4.340 -0.001 0.000 0.269 248 L C -0.108 176.800 176.870 0.064 0.000 1.012 248 L CA -1.110 53.821 54.840 0.151 0.000 0.815 248 L CB 2.044 44.262 42.059 0.265 0.000 1.295 248 L HN 0.171 nan 8.230 nan 0.000 0.438 249 I N 3.300 123.917 120.570 0.078 0.000 2.330 249 I HA 0.386 4.556 4.170 -0.001 0.000 0.289 249 I C -0.180 175.832 176.117 -0.175 0.000 1.001 249 I CA -0.157 61.133 61.300 -0.016 0.000 1.193 249 I CB 1.352 39.376 38.000 0.040 0.000 1.345 249 I HN 0.407 nan 8.210 nan 0.000 0.461 250 I N 6.917 127.286 120.570 -0.335 0.000 2.382 250 I HA 0.219 4.388 4.170 -0.001 0.000 0.286 250 I C 0.245 176.231 176.117 -0.219 0.000 1.002 250 I CA -0.797 60.194 61.300 -0.515 0.000 1.135 250 I CB 0.947 38.507 38.000 -0.735 0.000 1.288 250 I HN 0.541 nan 8.210 nan 0.000 0.448 251 K N 4.509 124.833 120.400 -0.127 0.000 3.071 251 K HA -0.241 4.079 4.320 -0.001 0.000 0.262 251 K C 0.902 177.473 176.600 -0.049 0.000 0.977 251 K CA 0.600 56.849 56.287 -0.063 0.000 0.721 251 K CB -1.731 30.731 32.500 -0.063 0.000 1.293 251 K HN 1.201 nan 8.250 nan 0.000 0.475 252 G N -0.555 108.222 108.800 -0.038 0.000 2.179 252 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.260 252 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.260 252 G C 0.172 175.058 174.900 -0.022 0.000 0.977 252 G CA 0.460 45.548 45.100 -0.021 0.000 0.641 252 G HN 0.419 nan 8.290 nan 0.000 0.533 253 I N 1.228 121.772 120.570 -0.043 0.000 2.377 253 I HA 0.508 4.677 4.170 -0.001 0.000 0.293 253 I C 0.599 176.698 176.117 -0.030 0.000 0.987 253 I CA -0.678 60.604 61.300 -0.030 0.000 1.185 253 I CB 2.069 40.048 38.000 -0.035 0.000 1.341 253 I HN 0.077 nan 8.210 nan 0.000 0.455 254 S N 6.385 122.088 115.700 0.004 0.000 2.439 254 S HA 0.468 4.937 4.470 -0.001 0.000 0.282 254 S C -0.343 174.284 174.600 0.044 0.000 1.170 254 S CA -0.712 57.505 58.200 0.027 0.000 1.054 254 S CB 0.188 63.415 63.200 0.045 0.000 0.956 254 S HN 0.438 nan 8.310 nan 0.000 0.490 255 V N 3.990 123.931 119.914 0.046 0.000 2.630 255 V HA 0.596 4.715 4.120 -0.001 0.000 0.305 255 V C -0.181 176.003 176.094 0.150 0.000 1.046 255 V CA -0.852 61.496 62.300 0.080 0.000 0.934 255 V CB 1.560 33.410 31.823 0.046 0.000 1.003 255 V HN 0.948 nan 8.190 nan 0.000 0.451 256 H N 4.347 123.460 119.070 0.072 0.000 2.457 256 H HA 0.539 5.094 4.556 -0.001 0.000 0.335 256 H C -1.335 174.068 175.328 0.125 0.000 1.115 256 H CA -0.891 55.216 56.048 0.098 0.000 1.219 256 H CB 1.827 31.651 29.762 0.103 0.000 1.471 256 H HN 0.594 nan 8.280 nan 0.000 0.491 257 I N 3.436 123.747 120.570 -0.432 0.000 2.359 257 I HA 0.195 4.364 4.170 -0.001 0.000 0.294 257 I C 0.503 176.442 176.117 -0.296 0.000 0.987 257 I CA -0.178 60.995 61.300 -0.211 0.000 1.225 257 I CB 0.941 38.902 38.000 -0.065 0.000 1.366 257 I HN 0.402 nan 8.210 nan 0.000 0.466 258 S N 4.546 120.258 115.700 0.020 0.000 2.661 258 S HA 0.504 4.974 4.470 -0.001 0.000 0.285 258 S C -0.503 174.168 174.600 0.119 0.000 1.138 258 S CA -0.731 57.513 58.200 0.074 0.000 0.855 258 S CB 1.455 64.753 63.200 0.163 0.000 1.136 258 S HN 0.655 nan 8.310 nan 0.000 0.484 259 N N 1.385 120.128 118.700 0.073 0.000 2.454 259 N HA 0.423 5.162 4.740 -0.001 0.000 0.254 259 N C -0.352 175.236 175.510 0.129 0.000 1.228 259 N CA 0.285 53.386 53.050 0.085 0.000 0.900 259 N CB 0.608 39.119 38.487 0.040 0.000 1.089 259 N HN 0.689 nan 8.380 nan 0.000 0.449 260 A N 1.643 124.582 122.820 0.198 0.000 2.366 260 A HA 0.339 4.658 4.320 -0.001 0.000 0.272 260 A C 0.064 177.704 177.584 0.093 0.000 1.135 260 A CA -0.402 51.801 52.037 0.277 0.000 0.804 260 A CB 0.138 19.338 19.000 0.332 0.000 1.064 260 A HN 0.775 nan 8.150 nan 0.000 0.499 261 E N 0.000 120.229 120.200 0.049 0.000 2.725 261 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 261 E CA 0.000 56.385 56.400 -0.026 0.000 0.976 261 E CB 0.000 29.671 29.700 -0.048 0.000 0.812 261 E HN 0.000 nan 8.360 nan 0.000 0.440