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 2zzt_1_A DATA FIRST_RESID 210 DATA SEQUENCE KRTELDXYDD IFAVLERFPN VHNPHRVRIR RVGTXYFIEX DIEVDGKXSV DATA SEQUENCE KDAHELTVKI RKEXLKRRDD IEDVTIHVEP LGN 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 210 K HA 0.000 nan 4.320 nan 0.000 0.191 210 K C 0.000 176.607 176.600 0.012 0.000 0.988 210 K CA 0.000 56.296 56.287 0.015 0.000 0.838 210 K CB 0.000 32.505 32.500 0.009 0.000 1.064 211 R N 0.232 120.738 120.500 0.009 0.000 2.185 211 R HA -0.156 4.184 4.340 0.001 0.000 0.247 211 R C 1.874 178.173 176.300 -0.002 0.000 1.159 211 R CA 2.890 58.994 56.100 0.007 0.000 0.988 211 R CB -1.307 28.997 30.300 0.006 0.000 0.871 211 R HN 0.645 nan 8.270 nan 0.000 0.458 212 T N -1.047 113.499 114.554 -0.013 0.000 2.770 212 T HA 0.039 4.390 4.350 0.001 0.000 0.258 212 T C 2.472 177.117 174.700 -0.092 0.000 1.039 212 T CA 1.975 64.053 62.100 -0.036 0.000 1.143 212 T CB -0.288 68.566 68.868 -0.023 0.000 0.866 212 T HN 0.746 nan 8.240 nan 0.000 0.428 213 E N 1.122 121.256 120.200 -0.110 0.000 2.118 213 E HA -0.092 4.258 4.350 0.001 0.000 0.195 213 E C 2.012 178.544 176.600 -0.114 0.000 0.992 213 E CA 1.547 57.822 56.400 -0.209 0.000 0.804 213 E CB -1.132 28.488 29.700 -0.133 0.000 0.741 213 E HN 0.524 nan 8.360 nan 0.000 0.458 214 L N 0.902 122.142 121.223 0.027 0.000 2.013 214 L HA -0.053 4.287 4.340 0.001 0.000 0.212 214 L C 1.390 178.298 176.870 0.063 0.000 1.073 214 L CA 2.059 56.956 54.840 0.096 0.000 0.753 214 L CB -0.259 41.834 42.059 0.055 0.000 0.890 214 L HN 0.427 nan 8.230 nan 0.000 0.432 218 D N 1.347 121.907 120.400 0.267 0.000 2.149 218 D HA -0.174 4.466 4.640 0.001 0.000 0.194 218 D C 1.351 177.770 176.300 0.199 0.000 1.001 218 D CA 2.154 56.257 54.000 0.172 0.000 0.849 218 D CB -0.104 40.745 40.800 0.082 0.000 0.939 218 D HN 0.374 nan 8.370 nan 0.000 0.449 219 D N -0.106 120.386 120.400 0.154 0.000 2.077 219 D HA -0.042 4.599 4.640 0.001 0.000 0.196 219 D C 2.368 178.749 176.300 0.135 0.000 0.986 219 D CA 0.222 54.289 54.000 0.112 0.000 0.829 219 D CB -0.443 40.394 40.800 0.062 0.000 0.983 219 D HN 0.173 nan 8.370 nan 0.000 0.453 220 I N 0.419 121.070 120.570 0.136 0.000 2.130 220 I HA -0.381 3.790 4.170 0.001 0.000 0.241 220 I C 2.292 178.445 176.117 0.060 0.000 1.023 220 I CA 1.424 62.769 61.300 0.076 0.000 1.293 220 I CB -0.360 37.678 38.000 0.064 0.000 1.001 220 I HN -0.029 nan 8.210 nan 0.000 0.407 221 F N 0.223 120.219 119.950 0.077 0.000 2.216 221 F HA -0.227 4.302 4.527 0.003 0.000 0.300 221 F C 2.488 178.318 175.800 0.050 0.000 1.085 221 F CA 1.228 59.264 58.000 0.062 0.000 1.326 221 F CB -0.623 38.407 39.000 0.051 0.000 1.027 221 F HN 0.058 nan 8.300 nan 0.000 0.497 222 A N -0.166 122.791 122.820 0.229 0.000 1.933 222 A HA -0.132 4.188 4.320 0.001 0.000 0.218 222 A C 2.291 179.921 177.584 0.077 0.000 1.175 222 A CA 1.893 54.004 52.037 0.124 0.000 0.628 222 A CB -1.142 17.913 19.000 0.092 0.000 0.814 222 A HN 0.184 nan 8.150 nan 0.000 0.444 223 V N -0.406 119.556 119.914 0.080 0.000 2.358 223 V HA -0.186 3.935 4.120 0.001 0.000 0.246 223 V C 2.451 178.618 176.094 0.123 0.000 1.047 223 V CA 1.532 63.874 62.300 0.071 0.000 1.035 223 V CB -0.809 31.073 31.823 0.098 0.000 0.658 223 V HN 0.438 nan 8.190 nan 0.000 0.452 224 L N 0.275 121.574 121.223 0.127 0.000 1.970 224 L HA -0.164 4.177 4.340 0.001 0.000 0.212 224 L C 2.529 179.491 176.870 0.154 0.000 1.071 224 L CA 1.775 56.710 54.840 0.159 0.000 0.751 224 L CB -1.262 40.796 42.059 -0.002 0.000 0.889 224 L HN 0.380 nan 8.230 nan 0.000 0.432 225 E N -0.790 119.470 120.200 0.099 0.000 2.339 225 E HA -0.293 4.057 4.350 0.001 0.000 0.201 225 E C 2.090 178.680 176.600 -0.017 0.000 1.015 225 E CA 0.823 57.255 56.400 0.053 0.000 0.841 225 E CB -0.235 29.500 29.700 0.058 0.000 0.754 225 E HN 0.387 nan 8.360 nan 0.000 0.508 226 R N 0.044 120.493 120.500 -0.085 0.000 2.323 226 R HA 0.003 4.343 4.340 0.001 0.000 0.198 226 R C -0.323 175.659 176.300 -0.531 0.000 0.988 226 R CA 0.111 56.027 56.100 -0.308 0.000 1.041 226 R CB 0.204 30.257 30.300 -0.412 0.000 0.926 226 R HN -0.109 nan 8.270 nan 0.000 0.476 227 F N -0.260 119.660 119.950 -0.049 0.000 2.467 227 F HA 0.394 4.922 4.527 0.001 0.000 0.336 227 F C -1.683 174.061 175.800 -0.093 0.000 1.123 227 F CA -2.898 55.065 58.000 -0.061 0.000 0.964 227 F CB 2.067 41.028 39.000 -0.066 0.000 1.136 227 F HN -0.137 nan 8.300 nan 0.000 0.447 228 P HA -0.034 nan 4.420 nan 0.000 0.220 228 P C 0.734 177.998 177.300 -0.060 0.000 1.154 228 P CA 0.931 64.026 63.100 -0.009 0.000 0.830 228 P CB 0.176 31.888 31.700 0.021 0.000 0.803 229 N N -0.314 118.399 118.700 0.020 0.000 2.512 229 N HA -0.028 4.712 4.740 0.001 0.000 0.183 229 N C 0.213 175.701 175.510 -0.037 0.000 1.073 229 N CA 0.404 53.480 53.050 0.042 0.000 0.911 229 N CB -1.282 37.251 38.487 0.075 0.000 0.964 229 N HN 0.032 nan 8.380 nan 0.000 0.447 230 V N 1.350 121.177 119.914 -0.144 0.000 2.509 230 V HA 0.219 4.340 4.120 0.001 0.000 0.284 230 V C -0.101 175.771 176.094 -0.370 0.000 1.047 230 V CA -0.385 61.828 62.300 -0.146 0.000 0.952 230 V CB 0.923 32.708 31.823 -0.063 0.000 0.988 230 V HN 0.357 nan 8.190 nan 0.000 0.469 231 H N 2.648 121.750 119.070 0.054 0.000 2.980 231 H HA 0.313 4.870 4.556 0.002 0.000 0.367 231 H C 0.248 175.627 175.328 0.084 0.000 1.206 231 H CA -0.844 55.243 56.048 0.065 0.000 1.126 231 H CB 1.366 31.158 29.762 0.051 0.000 1.838 231 H HN 0.775 nan 8.280 nan 0.000 0.552 232 N N 1.279 120.120 118.700 0.236 0.000 2.696 232 N HA -0.152 4.588 4.740 0.001 0.000 0.271 232 N C -2.687 173.000 175.510 0.295 0.000 0.997 232 N CA -0.480 52.690 53.050 0.199 0.000 0.801 232 N CB -0.239 38.319 38.487 0.118 0.000 0.913 232 N HN 0.147 nan 8.380 nan 0.000 0.557 233 P HA 0.162 nan 4.420 nan 0.000 0.279 233 P C -0.786 176.680 177.300 0.278 0.000 1.239 233 P CA 0.331 63.528 63.100 0.162 0.000 0.789 233 P CB 0.889 32.562 31.700 -0.046 0.000 0.933 234 H N 0.219 119.319 119.070 0.050 0.000 2.917 234 H HA 0.418 4.974 4.556 -0.001 0.000 0.299 234 H C -0.306 175.055 175.328 0.054 0.000 1.418 234 H CA -1.056 55.035 56.048 0.072 0.000 1.138 234 H CB 0.587 30.386 29.762 0.061 0.000 1.830 234 H HN 0.324 nan 8.280 nan 0.000 0.514 235 R N 0.276 120.794 120.500 0.029 0.000 3.525 235 R HA -0.132 4.209 4.340 0.001 0.000 0.276 235 R C -1.372 174.908 176.300 -0.033 0.000 1.116 235 R CA 0.769 56.857 56.100 -0.020 0.000 0.745 235 R CB -2.023 28.235 30.300 -0.071 0.000 1.185 235 R HN 0.403 nan 8.270 nan 0.000 0.454 236 V N 2.514 122.430 119.914 0.003 0.000 2.427 236 V HA 0.340 4.460 4.120 0.001 0.000 0.268 236 V C 0.851 177.041 176.094 0.161 0.000 1.046 236 V CA 0.198 62.528 62.300 0.049 0.000 0.970 236 V CB 1.075 32.925 31.823 0.045 0.000 1.001 236 V HN 0.209 nan 8.190 nan 0.000 0.476 237 R N 4.384 124.983 120.500 0.165 0.000 2.807 237 R HA 0.672 5.013 4.340 0.001 0.000 0.276 237 R C -0.953 175.448 176.300 0.169 0.000 0.979 237 R CA -0.800 55.417 56.100 0.194 0.000 0.928 237 R CB 2.808 33.182 30.300 0.124 0.000 1.191 237 R HN 0.544 nan 8.270 nan 0.000 0.471 238 I N 0.504 121.157 120.570 0.138 0.000 2.693 238 I HA 0.453 4.624 4.170 0.001 0.000 0.303 238 I C -0.150 176.027 176.117 0.100 0.000 1.025 238 I CA -0.823 60.509 61.300 0.052 0.000 1.086 238 I CB 2.098 40.011 38.000 -0.146 0.000 1.268 238 I HN 0.160 nan 8.210 nan 0.000 0.440 239 R N 2.656 123.263 120.500 0.178 0.000 2.673 239 R HA 0.491 4.831 4.340 0.001 0.000 0.281 239 R C -0.835 175.686 176.300 0.369 0.000 0.991 239 R CA -0.936 55.298 56.100 0.223 0.000 0.896 239 R CB 2.194 32.604 30.300 0.183 0.000 1.201 239 R HN 0.663 nan 8.270 nan 0.000 0.457 240 R N 1.658 122.344 120.500 0.311 0.000 2.423 240 R HA 0.594 4.934 4.340 0.001 0.000 0.293 240 R C -0.695 175.743 176.300 0.231 0.000 1.196 240 R CA -0.061 56.255 56.100 0.360 0.000 1.262 240 R CB 0.762 31.274 30.300 0.354 0.000 1.116 240 R HN 0.613 nan 8.270 nan 0.000 0.566 241 V N 2.907 123.011 119.914 0.316 0.000 2.370 241 V HA 0.635 4.755 4.120 0.001 0.000 0.279 241 V C 1.171 177.354 176.094 0.148 0.000 1.029 241 V CA 0.416 62.865 62.300 0.248 0.000 0.870 241 V CB 1.066 33.069 31.823 0.301 0.000 0.984 241 V HN 0.826 nan 8.190 nan 0.000 0.451 242 G N 3.975 112.812 108.800 0.060 0.000 2.672 242 G HA2 -0.122 3.838 3.960 0.001 0.000 0.332 242 G HA3 -0.122 3.838 3.960 0.001 0.000 0.332 242 G C 0.698 175.544 174.900 -0.090 0.000 1.213 242 G CA 1.579 46.676 45.100 -0.005 0.000 0.980 242 G HN 2.146 nan 8.290 nan 0.000 0.548 246 F N 3.056 123.098 119.950 0.153 0.000 2.467 246 F HA 0.704 5.232 4.527 0.002 0.000 0.336 246 F C 0.058 175.891 175.800 0.055 0.000 1.123 246 F CA -0.964 57.080 58.000 0.073 0.000 0.964 246 F CB 1.472 40.500 39.000 0.046 0.000 1.136 246 F HN 0.325 nan 8.300 nan 0.000 0.447 247 I N -0.168 120.503 120.570 0.169 0.000 2.525 247 I HA 0.756 4.927 4.170 0.001 0.000 0.301 247 I C -0.793 175.368 176.117 0.073 0.000 0.992 247 I CA -0.536 60.822 61.300 0.096 0.000 1.162 247 I CB 2.204 40.224 38.000 0.035 0.000 1.332 247 I HN 0.670 nan 8.210 nan 0.000 0.458 251 I N -1.737 118.811 120.570 -0.037 0.000 2.846 251 I HA 0.690 4.860 4.170 0.001 0.000 0.307 251 I C -0.540 175.641 176.117 0.108 0.000 1.053 251 I CA -0.745 60.577 61.300 0.037 0.000 1.050 251 I CB 2.636 40.618 38.000 -0.030 0.000 1.239 251 I HN -0.014 nan 8.210 nan 0.000 0.439 252 E N 2.617 122.902 120.200 0.143 0.000 2.195 252 E HA 0.644 4.994 4.350 0.001 0.000 0.271 252 E C -1.013 175.668 176.600 0.135 0.000 0.923 252 E CA -0.830 55.651 56.400 0.135 0.000 0.790 252 E CB 2.813 32.594 29.700 0.135 0.000 1.155 252 E HN 0.609 nan 8.360 nan 0.000 0.402 253 V N -0.188 119.786 119.914 0.100 0.000 3.160 253 V HA 0.419 4.540 4.120 0.001 0.000 0.310 253 V C -0.816 175.318 176.094 0.068 0.000 1.181 253 V CA -1.083 61.281 62.300 0.107 0.000 1.047 253 V CB 2.028 33.896 31.823 0.076 0.000 1.068 253 V HN 0.599 nan 8.190 nan 0.000 0.441 254 D N 1.875 122.315 120.400 0.065 0.000 2.536 254 D HA 0.193 4.834 4.640 0.001 0.000 0.260 254 D C 1.534 177.850 176.300 0.026 0.000 1.270 254 D CA 1.619 55.639 54.000 0.033 0.000 0.934 254 D CB 0.872 41.695 40.800 0.039 0.000 1.129 254 D HN 0.982 nan 8.370 nan 0.000 0.533 255 G N 5.061 113.871 108.800 0.016 0.000 2.740 255 G HA2 -0.341 3.619 3.960 0.001 0.000 0.224 255 G HA3 -0.341 3.619 3.960 0.001 0.000 0.224 255 G C 0.903 175.812 174.900 0.016 0.000 1.156 255 G CA 0.876 45.985 45.100 0.015 0.000 0.766 255 G HN 0.504 nan 8.290 nan 0.000 0.623 259 V N 4.106 124.037 119.914 0.029 0.000 2.313 259 V HA -0.263 3.857 4.120 0.001 0.000 0.253 259 V C 2.823 178.950 176.094 0.055 0.000 1.070 259 V CA 2.673 64.995 62.300 0.036 0.000 1.057 259 V CB -0.849 30.987 31.823 0.022 0.000 0.653 259 V HN 1.005 nan 8.190 nan 0.000 0.450 260 K N -0.542 119.885 120.400 0.044 0.000 2.147 260 K HA -0.219 4.102 4.320 0.001 0.000 0.205 260 K C 1.708 178.360 176.600 0.087 0.000 1.049 260 K CA 1.872 58.197 56.287 0.063 0.000 0.936 260 K CB -0.206 32.317 32.500 0.037 0.000 0.722 260 K HN 0.469 nan 8.250 nan 0.000 0.446 261 D N 0.751 121.185 120.400 0.056 0.000 2.085 261 D HA -0.065 4.576 4.640 0.001 0.000 0.199 261 D C 1.941 178.260 176.300 0.031 0.000 0.981 261 D CA 1.489 55.514 54.000 0.042 0.000 0.834 261 D CB -0.370 40.449 40.800 0.032 0.000 0.992 261 D HN 0.335 nan 8.370 nan 0.000 0.457 262 A N 0.625 123.465 122.820 0.033 0.000 1.948 262 A HA -0.285 4.036 4.320 0.001 0.000 0.220 262 A C 2.014 179.605 177.584 0.011 0.000 1.177 262 A CA 2.292 54.335 52.037 0.011 0.000 0.636 262 A CB -1.003 18.012 19.000 0.024 0.000 0.815 262 A HN 0.375 nan 8.150 nan 0.000 0.449 263 H N -0.359 118.696 119.070 -0.026 0.000 2.253 263 H HA -0.068 4.489 4.556 0.002 0.000 0.296 263 H C 2.287 177.591 175.328 -0.041 0.000 1.074 263 H CA 3.536 59.566 56.048 -0.031 0.000 1.263 263 H CB -0.608 29.143 29.762 -0.019 0.000 1.363 263 H HN 0.470 nan 8.280 nan 0.000 0.489 264 E N 1.035 121.187 120.200 -0.080 0.000 2.169 264 E HA -0.230 4.121 4.350 0.001 0.000 0.202 264 E C 2.271 178.767 176.600 -0.173 0.000 1.016 264 E CA 1.628 57.951 56.400 -0.127 0.000 0.817 264 E CB -1.234 28.462 29.700 -0.007 0.000 0.736 264 E HN 0.481 nan 8.360 nan 0.000 0.462 265 L N 1.396 122.530 121.223 -0.150 0.000 1.989 265 L HA -0.138 4.203 4.340 0.001 0.000 0.211 265 L C 2.900 179.581 176.870 -0.315 0.000 1.071 265 L CA 3.508 58.226 54.840 -0.203 0.000 0.749 265 L CB -1.025 40.934 42.059 -0.168 0.000 0.890 265 L HN 0.546 nan 8.230 nan 0.000 0.431 266 T N -3.733 110.647 114.554 -0.290 0.000 2.881 266 T HA -0.122 4.229 4.350 0.001 0.000 0.270 266 T C 1.836 176.367 174.700 -0.283 0.000 1.068 266 T CA 1.319 63.242 62.100 -0.295 0.000 1.131 266 T CB -1.121 67.608 68.868 -0.232 0.000 0.871 266 T HN 0.195 nan 8.240 nan 0.000 0.479 267 V N 2.132 121.861 119.914 -0.308 0.000 2.307 267 V HA -0.046 4.075 4.120 0.001 0.000 0.245 267 V C 3.357 179.362 176.094 -0.148 0.000 1.045 267 V CA 2.228 64.385 62.300 -0.240 0.000 1.024 267 V CB -1.526 30.129 31.823 -0.280 0.000 0.651 267 V HN 0.734 nan 8.190 nan 0.000 0.449 268 K N 0.291 120.609 120.400 -0.136 0.000 2.097 268 K HA -0.103 4.218 4.320 0.001 0.000 0.206 268 K C 1.936 178.537 176.600 0.002 0.000 1.049 268 K CA 1.914 58.190 56.287 -0.017 0.000 0.933 268 K CB -0.916 31.638 32.500 0.090 0.000 0.717 268 K HN 0.571 nan 8.250 nan 0.000 0.442 269 I N -0.059 120.357 120.570 -0.258 0.000 2.163 269 I HA -0.280 3.890 4.170 0.001 0.000 0.243 269 I C 2.928 179.005 176.117 -0.066 0.000 1.085 269 I CA 1.614 62.763 61.300 -0.251 0.000 1.347 269 I CB -0.233 37.484 38.000 -0.471 0.000 1.044 269 I HN 0.355 nan 8.210 nan 0.000 0.408 270 R N 1.482 121.920 120.500 -0.103 0.000 2.080 270 R HA -0.250 4.090 4.340 0.001 0.000 0.236 270 R C 2.712 178.998 176.300 -0.023 0.000 1.137 270 R CA 2.625 58.687 56.100 -0.063 0.000 0.943 270 R CB -0.416 29.838 30.300 -0.076 0.000 0.846 270 R HN 0.301 nan 8.270 nan 0.000 0.431 271 K N 1.447 121.838 120.400 -0.015 0.000 2.034 271 K HA -0.165 4.155 4.320 0.001 0.000 0.214 271 K C 1.232 177.850 176.600 0.029 0.000 1.051 271 K CA 1.801 58.092 56.287 0.007 0.000 0.931 271 K CB -0.770 31.739 32.500 0.015 0.000 0.715 271 K HN 0.303 nan 8.250 nan 0.000 0.446 275 K N 0.668 121.068 120.400 0.000 0.000 1.991 275 K HA -0.130 4.190 4.320 0.001 0.000 0.212 275 K C 2.114 178.714 176.600 -0.000 0.000 1.049 275 K CA 2.261 58.548 56.287 -0.000 0.000 0.932 275 K CB -0.954 31.549 32.500 0.004 0.000 0.717 275 K HN 0.371 nan 8.250 nan 0.000 0.441 276 R N 0.332 120.835 120.500 0.006 0.000 2.105 276 R HA -0.090 4.251 4.340 0.001 0.000 0.239 276 R C 0.251 176.556 176.300 0.007 0.000 1.135 276 R CA 1.246 57.350 56.100 0.008 0.000 0.967 276 R CB 0.055 30.364 30.300 0.016 0.000 0.861 276 R HN 0.431 nan 8.270 nan 0.000 0.442 277 R N 0.657 121.160 120.500 0.005 0.000 2.532 277 R HA 0.108 4.449 4.340 0.001 0.000 0.297 277 R C -0.435 175.859 176.300 -0.010 0.000 0.984 277 R CA -0.313 55.791 56.100 0.006 0.000 0.884 277 R CB 1.688 32.001 30.300 0.023 0.000 1.182 277 R HN 0.240 nan 8.270 nan 0.000 0.442 278 D N 1.657 122.047 120.400 -0.016 0.000 2.269 278 D HA -0.156 4.484 4.640 0.001 0.000 0.208 278 D C 0.415 176.677 176.300 -0.064 0.000 0.963 278 D CA 0.895 54.873 54.000 -0.037 0.000 0.864 278 D CB 0.151 40.930 40.800 -0.034 0.000 0.936 278 D HN 0.544 nan 8.370 nan 0.000 0.505 279 D N 1.290 121.662 120.400 -0.046 0.000 2.312 279 D HA -0.047 4.593 4.640 0.001 0.000 0.211 279 D C 1.107 177.327 176.300 -0.134 0.000 0.964 279 D CA 0.288 54.227 54.000 -0.100 0.000 0.877 279 D CB 0.363 41.179 40.800 0.028 0.000 0.924 279 D HN 0.342 nan 8.370 nan 0.000 0.515 280 I N 1.514 122.041 120.570 -0.071 0.000 2.416 280 I HA 0.044 4.215 4.170 0.001 0.000 0.288 280 I C 1.407 177.398 176.117 -0.210 0.000 1.051 280 I CA -0.212 61.024 61.300 -0.108 0.000 1.375 280 I CB 1.581 39.555 38.000 -0.043 0.000 1.407 280 I HN -0.233 nan 8.210 nan 0.000 0.516 281 E N 3.821 123.780 120.200 -0.401 0.000 2.065 281 E HA 0.023 4.373 4.350 0.001 0.000 0.191 281 E C -0.135 176.315 176.600 -0.250 0.000 0.960 281 E CA 1.119 57.263 56.400 -0.427 0.000 0.824 281 E CB 0.405 29.617 29.700 -0.812 0.000 0.793 281 E HN 0.659 nan 8.360 nan 0.000 0.459 282 D N -1.268 118.986 120.400 -0.242 0.000 2.581 282 D HA 0.425 5.066 4.640 0.001 0.000 0.232 282 D C -1.583 174.761 176.300 0.073 0.000 1.143 282 D CA -0.704 53.319 54.000 0.038 0.000 0.881 282 D CB 2.221 43.162 40.800 0.235 0.000 1.500 282 D HN -0.105 nan 8.370 nan 0.000 0.458 283 V N 1.269 121.207 119.914 0.040 0.000 2.577 283 V HA 0.577 4.697 4.120 0.001 0.000 0.303 283 V C -0.160 175.914 176.094 -0.033 0.000 1.042 283 V CA -0.773 61.528 62.300 0.001 0.000 0.872 283 V CB 1.722 33.522 31.823 -0.038 0.000 0.998 283 V HN 0.716 nan 8.190 nan 0.000 0.423 284 T N 4.326 118.840 114.554 -0.067 0.000 2.824 284 T HA 0.817 5.167 4.350 0.001 0.000 0.282 284 T C -0.933 173.571 174.700 -0.327 0.000 0.993 284 T CA -0.440 61.559 62.100 -0.170 0.000 0.967 284 T CB 0.986 69.777 68.868 -0.128 0.000 0.960 284 T HN 0.441 nan 8.240 nan 0.000 0.441 285 I N 3.952 124.288 120.570 -0.389 0.000 2.447 285 I HA 0.392 4.563 4.170 0.001 0.000 0.287 285 I C -0.523 175.335 176.117 -0.433 0.000 1.023 285 I CA -1.096 59.971 61.300 -0.389 0.000 1.083 285 I CB 1.720 39.581 38.000 -0.233 0.000 1.245 285 I HN 0.737 nan 8.210 nan 0.000 0.434 286 H N 4.278 123.317 119.070 -0.052 0.000 2.467 286 H HA 0.636 5.192 4.556 0.001 0.000 0.331 286 H C -0.603 174.709 175.328 -0.028 0.000 1.120 286 H CA -0.828 55.201 56.048 -0.032 0.000 1.270 286 H CB 1.910 31.655 29.762 -0.029 0.000 1.466 286 H HN 0.245 nan 8.280 nan 0.000 0.504 287 V N 2.727 122.705 119.914 0.106 0.000 2.628 287 V HA 0.358 4.479 4.120 0.001 0.000 0.306 287 V C -0.279 175.861 176.094 0.077 0.000 1.045 287 V CA -0.758 61.581 62.300 0.065 0.000 0.905 287 V CB 1.674 33.517 31.823 0.034 0.000 0.997 287 V HN 0.870 nan 8.190 nan 0.000 0.436 288 E N 4.178 124.427 120.200 0.081 0.000 2.429 288 E HA 0.494 4.844 4.350 0.001 0.000 0.276 288 E C -3.017 173.621 176.600 0.063 0.000 0.953 288 E CA -2.391 54.054 56.400 0.075 0.000 0.787 288 E CB 2.146 31.903 29.700 0.095 0.000 1.307 288 E HN 0.369 nan 8.360 nan 0.000 0.458 289 P HA 0.050 nan 4.420 nan 0.000 0.271 289 P C -0.832 176.485 177.300 0.027 0.000 1.226 289 P CA -0.396 62.722 63.100 0.031 0.000 0.765 289 P CB 0.246 31.957 31.700 0.020 0.000 0.835 290 L N 2.693 123.927 121.223 0.019 0.000 2.605 290 L HA 0.124 4.464 4.340 0.001 0.000 0.296 290 L C 1.940 178.802 176.870 -0.012 0.000 1.255 290 L CA 1.879 56.719 54.840 -0.000 0.000 0.879 290 L CB -1.552 40.479 42.059 -0.046 0.000 1.124 290 L HN 0.834 nan 8.230 nan 0.000 0.507 291 G N -0.249 108.538 108.800 -0.022 0.000 2.234 291 G HA2 0.047 4.007 3.960 0.001 0.000 0.235 291 G HA3 0.047 4.007 3.960 0.001 0.000 0.235 291 G C 0.308 175.194 174.900 -0.023 0.000 0.997 291 G CA 0.313 45.397 45.100 -0.027 0.000 0.623 291 G HN 1.694 nan 8.290 nan 0.000 0.514 292 N N 0.000 118.695 118.700 -0.008 0.000 1.763 292 N HA 0.000 4.740 4.740 0.001 0.000 0.220 292 N CA 0.000 53.052 53.050 0.003 0.000 0.885 292 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 292 N HN 0.000 nan 8.380 nan 0.000 0.667