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 1jd4_1_B DATA FIRST_RESID 215 DATA SEQUENCE NYFPQYPEYA IETARLRTFE AWPRNLKQKP HQLAEAGFFY TGVGDRVRCF DATA SEQUENCE SCGGGLMDWN DNDEPWEQHA LWLSQCRFVK LMKGQLYIDT VAAKPV 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 215 N HA 0.000 nan 4.740 nan 0.000 0.220 215 N C 0.000 175.615 175.510 0.175 0.000 1.280 215 N CA 0.000 53.116 53.050 0.110 0.000 0.885 215 N CB 0.000 38.526 38.487 0.066 0.000 1.341 216 Y N 2.485 122.843 120.300 0.096 0.000 2.328 216 Y HA 0.767 5.317 4.550 -0.000 0.000 0.337 216 Y C -1.506 174.537 175.900 0.238 0.000 1.008 216 Y CA -0.487 57.685 58.100 0.121 0.000 1.129 216 Y CB 0.425 38.937 38.460 0.087 0.000 1.185 216 Y HN 0.493 nan 8.280 nan 0.000 0.476 217 F N 6.508 125.871 119.950 -0.977 0.000 2.767 217 F HA 0.344 4.871 4.527 -0.000 0.000 0.317 217 F C -2.705 172.775 175.800 -0.533 0.000 1.119 217 F CA -1.699 55.814 58.000 -0.812 0.000 0.971 217 F CB 1.142 39.937 39.000 -0.342 0.000 1.251 217 F HN 0.402 nan 8.300 nan 0.000 0.450 218 P HA -0.005 nan 4.420 nan 0.000 0.263 218 P C -0.121 177.139 177.300 -0.068 0.000 1.175 218 P CA 0.436 63.358 63.100 -0.296 0.000 0.761 218 P CB 0.863 32.458 31.700 -0.174 0.000 0.794 219 Q N 2.711 122.504 119.800 -0.010 0.000 2.224 219 Q HA -0.124 4.216 4.340 -0.000 0.000 0.203 219 Q C -0.394 175.463 176.000 -0.238 0.000 0.970 219 Q CA 1.744 57.521 55.803 -0.044 0.000 0.865 219 Q CB -0.181 28.602 28.738 0.075 0.000 0.922 219 Q HN 0.528 nan 8.270 nan 0.000 0.445 220 Y N -0.850 119.525 120.300 0.124 0.000 2.662 220 Y HA 0.341 4.891 4.550 -0.000 0.000 0.358 220 Y C -1.993 173.945 175.900 0.065 0.000 1.041 220 Y CA -2.523 55.636 58.100 0.098 0.000 1.184 220 Y CB 1.533 40.099 38.460 0.177 0.000 1.114 220 Y HN 0.133 nan 8.280 nan 0.000 0.650 221 P HA -0.251 nan 4.420 nan 0.000 0.217 221 P C 1.423 178.704 177.300 -0.031 0.000 1.148 221 P CA 1.750 64.877 63.100 0.044 0.000 0.828 221 P CB 0.378 32.160 31.700 0.137 0.000 0.783 222 E N -0.812 119.305 120.200 -0.139 0.000 2.153 222 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 222 E C 0.812 177.148 176.600 -0.440 0.000 0.988 222 E CA 1.358 57.550 56.400 -0.347 0.000 0.811 222 E CB -1.127 28.240 29.700 -0.555 0.000 0.746 222 E HN 0.433 nan 8.360 nan 0.000 0.466 223 Y N 0.492 120.708 120.300 -0.140 0.000 2.683 223 Y HA 0.426 4.976 4.550 -0.000 0.000 0.297 223 Y C 2.056 177.682 175.900 -0.457 0.000 1.147 223 Y CA -0.247 57.698 58.100 -0.257 0.000 1.274 223 Y CB 0.518 38.764 38.460 -0.356 0.000 1.143 223 Y HN 0.129 nan 8.280 nan 0.000 0.527 224 A N 0.145 122.797 122.820 -0.281 0.000 1.930 224 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 224 A C 0.747 177.960 177.584 -0.617 0.000 1.175 224 A CA 0.916 52.609 52.037 -0.574 0.000 0.627 224 A CB -0.358 18.551 19.000 -0.153 0.000 0.815 224 A HN 0.276 nan 8.150 nan 0.000 0.443 225 I N 0.154 120.540 120.570 -0.307 0.000 2.474 225 I HA 0.087 4.257 4.170 -0.000 0.000 0.287 225 I C 1.443 177.441 176.117 -0.199 0.000 1.048 225 I CA -0.128 61.054 61.300 -0.196 0.000 1.383 225 I CB 0.938 38.883 38.000 -0.091 0.000 1.412 225 I HN 0.428 nan 8.210 nan 0.000 0.531 226 E N 2.952 123.064 120.200 -0.145 0.000 2.070 226 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 226 E C 1.447 178.012 176.600 -0.058 0.000 1.004 226 E CA 2.242 58.585 56.400 -0.095 0.000 0.805 226 E CB 0.228 29.923 29.700 -0.009 0.000 0.744 226 E HN 0.818 nan 8.360 nan 0.000 0.451 227 T N 0.850 115.385 114.554 -0.033 0.000 2.653 227 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 227 T C 1.886 176.578 174.700 -0.012 0.000 1.035 227 T CA 1.806 63.895 62.100 -0.019 0.000 1.154 227 T CB -0.418 68.447 68.868 -0.005 0.000 0.862 227 T HN 0.359 nan 8.240 nan 0.000 0.441 228 A N 1.145 123.965 122.820 -0.000 0.000 1.972 228 A HA -0.072 4.247 4.320 -0.000 0.000 0.219 228 A C 2.388 180.012 177.584 0.068 0.000 1.169 228 A CA 1.411 53.486 52.037 0.063 0.000 0.635 228 A CB -0.470 18.581 19.000 0.086 0.000 0.810 228 A HN 0.400 nan 8.150 nan 0.000 0.446 229 R N -0.981 119.512 120.500 -0.011 0.000 2.073 229 R HA 0.072 4.412 4.340 -0.000 0.000 0.229 229 R C 2.140 178.450 176.300 0.016 0.000 1.120 229 R CA 1.052 57.098 56.100 -0.090 0.000 0.967 229 R CB -0.379 29.891 30.300 -0.050 0.000 0.862 229 R HN 0.551 nan 8.270 nan 0.000 0.436 230 L N 0.841 122.081 121.223 0.028 0.000 1.989 230 L HA -0.236 4.104 4.340 -0.000 0.000 0.211 230 L C 2.252 179.180 176.870 0.096 0.000 1.071 230 L CA 1.569 56.434 54.840 0.042 0.000 0.749 230 L CB -0.214 41.749 42.059 -0.159 0.000 0.890 230 L HN 0.207 nan 8.230 nan 0.000 0.431 231 R N -0.797 119.715 120.500 0.020 0.000 2.226 231 R HA -0.187 4.153 4.340 -0.000 0.000 0.246 231 R C 1.903 178.215 176.300 0.020 0.000 1.161 231 R CA 1.754 57.868 56.100 0.024 0.000 0.997 231 R CB -0.712 29.601 30.300 0.021 0.000 0.870 231 R HN 0.582 nan 8.270 nan 0.000 0.465 232 T N -2.769 111.750 114.554 -0.058 0.000 3.113 232 T HA -0.001 4.349 4.350 -0.000 0.000 0.256 232 T C 1.089 175.722 174.700 -0.111 0.000 1.131 232 T CA 0.394 62.404 62.100 -0.150 0.000 1.074 232 T CB -0.105 68.549 68.868 -0.357 0.000 0.944 232 T HN 0.107 nan 8.240 nan 0.000 0.516 233 F N 2.086 122.063 119.950 0.045 0.000 2.664 233 F HA 0.272 4.799 4.527 -0.000 0.000 0.301 233 F C 2.041 177.920 175.800 0.131 0.000 1.126 233 F CA -0.487 57.548 58.000 0.060 0.000 1.373 233 F CB -0.109 38.759 39.000 -0.220 0.000 1.042 233 F HN 0.390 nan 8.300 nan 0.000 0.535 234 E N 0.547 120.891 120.200 0.239 0.000 2.153 234 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 234 E C 1.830 178.548 176.600 0.197 0.000 0.988 234 E CA 1.321 57.827 56.400 0.176 0.000 0.811 234 E CB -0.219 29.546 29.700 0.109 0.000 0.746 234 E HN 0.278 nan 8.360 nan 0.000 0.466 235 A N 0.958 123.941 122.820 0.272 0.000 2.345 235 A HA 0.052 4.372 4.320 -0.000 0.000 0.225 235 A C 0.136 177.905 177.584 0.309 0.000 1.243 235 A CA -0.655 51.537 52.037 0.259 0.000 0.875 235 A CB -0.612 18.529 19.000 0.236 0.000 0.929 235 A HN 0.529 nan 8.150 nan 0.000 0.502 236 W N 2.102 123.434 121.300 0.054 0.000 2.322 236 W HA 0.166 4.826 4.660 -0.000 0.000 0.328 236 W C -2.704 173.742 176.519 -0.121 0.000 1.395 236 W CA -1.886 55.325 57.345 -0.223 0.000 1.267 236 W CB 0.497 29.875 29.460 -0.138 0.000 1.259 236 W HN 0.093 nan 8.180 nan 0.000 0.560 237 P HA -0.099 nan 4.420 nan 0.000 0.252 237 P C 0.919 177.907 177.300 -0.520 0.000 1.183 237 P CA 0.681 63.408 63.100 -0.622 0.000 0.973 237 P CB -0.013 31.247 31.700 -0.733 0.000 0.990 238 R N 4.204 124.569 120.500 -0.225 0.000 2.140 238 R HA -0.303 4.037 4.340 -0.000 0.000 0.250 238 R C 1.745 177.983 176.300 -0.103 0.000 1.150 238 R CA 2.105 58.145 56.100 -0.100 0.000 0.966 238 R CB -0.426 29.845 30.300 -0.047 0.000 0.869 238 R HN 0.272 nan 8.270 nan 0.000 0.445 239 N N -0.480 118.142 118.700 -0.131 0.000 2.519 239 N HA -0.071 4.669 4.740 -0.000 0.000 0.186 239 N C -0.605 174.847 175.510 -0.096 0.000 1.062 239 N CA 0.415 53.408 53.050 -0.096 0.000 0.910 239 N CB 0.024 38.456 38.487 -0.091 0.000 0.958 239 N HN 0.037 nan 8.380 nan 0.000 0.445 240 L N 0.540 121.671 121.223 -0.152 0.000 2.452 240 L HA 0.131 4.471 4.340 -0.000 0.000 0.267 240 L C 1.515 178.385 176.870 -0.000 0.000 1.188 240 L CA 0.152 54.933 54.840 -0.098 0.000 0.821 240 L CB 0.719 42.657 42.059 -0.202 0.000 1.102 240 L HN -0.135 nan 8.230 nan 0.000 0.470 241 K N 0.389 120.807 120.400 0.029 0.000 2.057 241 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 241 K C 0.228 176.847 176.600 0.033 0.000 1.050 241 K CA 1.055 57.366 56.287 0.040 0.000 0.935 241 K CB -0.139 32.398 32.500 0.061 0.000 0.715 241 K HN 0.487 nan 8.250 nan 0.000 0.439 242 Q N 1.655 121.476 119.800 0.035 0.000 2.300 242 Q HA 0.040 4.380 4.340 -0.000 0.000 0.262 242 Q C -0.424 175.528 176.000 -0.080 0.000 1.109 242 Q CA 0.097 55.845 55.803 -0.092 0.000 0.905 242 Q CB 0.635 29.184 28.738 -0.315 0.000 1.280 242 Q HN 0.128 nan 8.270 nan 0.000 0.426 243 K N 2.975 123.287 120.400 -0.148 0.000 2.168 243 K HA 0.242 4.562 4.320 -0.000 0.000 0.258 243 K C -1.923 174.359 176.600 -0.531 0.000 1.010 243 K CA -1.505 54.675 56.287 -0.177 0.000 0.929 243 K CB 0.781 33.227 32.500 -0.090 0.000 0.998 243 K HN 0.114 nan 8.250 nan 0.000 0.479 244 P HA -0.170 nan 4.420 nan 0.000 0.214 244 P C 0.648 177.436 177.300 -0.854 0.000 1.163 244 P CA 1.551 63.931 63.100 -1.201 0.000 0.889 244 P CB -0.072 31.215 31.700 -0.689 0.000 0.790 245 H N -1.116 117.692 119.070 -0.436 0.000 2.390 245 H HA -0.174 4.382 4.556 -0.000 0.000 0.298 245 H C 2.161 177.318 175.328 -0.285 0.000 1.106 245 H CA 1.601 57.482 56.048 -0.278 0.000 1.297 245 H CB -0.132 29.535 29.762 -0.158 0.000 1.375 245 H HN 0.244 nan 8.280 nan 0.000 0.509 246 Q N -0.020 119.652 119.800 -0.213 0.000 1.965 246 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 246 Q C 2.403 178.205 176.000 -0.329 0.000 0.981 246 Q CA 1.434 57.109 55.803 -0.214 0.000 0.834 246 Q CB -0.142 28.473 28.738 -0.206 0.000 0.900 246 Q HN 0.390 nan 8.270 nan 0.000 0.426 247 L N 0.538 121.421 121.223 -0.567 0.000 2.081 247 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 247 L C 2.439 179.147 176.870 -0.271 0.000 1.080 247 L CA 1.216 55.727 54.840 -0.547 0.000 0.754 247 L CB -0.657 40.745 42.059 -1.095 0.000 0.893 247 L HN 0.266 nan 8.230 nan 0.000 0.433 248 A N -0.044 122.545 122.820 -0.385 0.000 1.845 248 A HA -0.244 4.076 4.320 -0.000 0.000 0.215 248 A C 2.204 179.740 177.584 -0.079 0.000 1.195 248 A CA 1.861 53.815 52.037 -0.138 0.000 0.616 248 A CB -0.592 18.296 19.000 -0.187 0.000 0.832 248 A HN 0.458 nan 8.150 nan 0.000 0.443 249 E N -0.284 119.867 120.200 -0.081 0.000 2.160 249 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 249 E C 1.804 178.332 176.600 -0.120 0.000 0.991 249 E CA 0.866 57.276 56.400 0.017 0.000 0.810 249 E CB -0.271 29.473 29.700 0.074 0.000 0.742 249 E HN 0.601 nan 8.360 nan 0.000 0.466 250 A N 0.206 122.732 122.820 -0.488 0.000 2.261 250 A HA 0.250 4.570 4.320 -0.000 0.000 0.208 250 A C 1.570 178.782 177.584 -0.620 0.000 1.223 250 A CA 0.732 52.041 52.037 -1.212 0.000 0.833 250 A CB -0.522 17.954 19.000 -0.872 0.000 0.830 250 A HN 0.327 nan 8.150 nan 0.000 0.483 251 G N -2.033 106.703 108.800 -0.107 0.000 2.143 251 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.249 251 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.249 251 G C -0.059 174.758 174.900 -0.139 0.000 0.981 251 G CA 0.204 45.285 45.100 -0.031 0.000 0.665 251 G HN 0.397 nan 8.290 nan 0.000 0.528 252 F N -0.004 119.924 119.950 -0.037 0.000 2.425 252 F HA 0.762 5.289 4.527 -0.000 0.000 0.331 252 F C 0.561 176.370 175.800 0.015 0.000 1.085 252 F CA -1.089 56.860 58.000 -0.085 0.000 1.028 252 F CB 1.279 40.173 39.000 -0.176 0.000 1.177 252 F HN 0.179 nan 8.300 nan 0.000 0.487 253 F N 0.738 120.700 119.950 0.020 0.000 2.588 253 F HA 0.536 5.063 4.527 -0.000 0.000 0.314 253 F C -1.646 173.825 175.800 -0.547 0.000 1.069 253 F CA -1.694 56.053 58.000 -0.421 0.000 0.931 253 F CB 0.558 39.097 39.000 -0.769 0.000 1.260 253 F HN 0.353 nan 8.300 nan 0.000 0.465 254 Y N 2.094 121.777 120.300 -1.029 0.000 2.359 254 Y HA 0.275 4.825 4.550 -0.000 0.000 0.334 254 Y C 1.313 177.028 175.900 -0.308 0.000 1.058 254 Y CA -0.574 57.045 58.100 -0.801 0.000 1.244 254 Y CB 1.396 39.272 38.460 -0.972 0.000 1.187 254 Y HN 0.892 nan 8.280 nan 0.000 0.510 255 T N 4.462 118.875 114.554 -0.235 0.000 3.072 255 T HA 0.070 4.420 4.350 -0.000 0.000 0.266 255 T C 1.486 175.852 174.700 -0.557 0.000 1.127 255 T CA 1.285 63.216 62.100 -0.281 0.000 1.107 255 T CB -0.525 68.268 68.868 -0.124 0.000 0.910 255 T HN 1.085 nan 8.240 nan 0.000 0.513 256 G N 0.589 108.496 108.800 -1.488 0.000 2.234 256 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 256 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 256 G C 0.236 174.746 174.900 -0.651 0.000 0.987 256 G CA 0.165 44.541 45.100 -1.207 0.000 0.625 256 G HN 0.544 nan 8.290 nan 0.000 0.532 257 V N 1.000 120.683 119.914 -0.386 0.000 2.417 257 V HA 0.711 4.831 4.120 -0.000 0.000 0.291 257 V C 1.556 177.746 176.094 0.161 0.000 1.024 257 V CA 0.385 62.656 62.300 -0.049 0.000 0.861 257 V CB 0.660 32.458 31.823 -0.041 0.000 0.985 257 V HN 1.878 nan 8.190 nan 0.000 0.436 258 G N 4.940 113.828 108.800 0.146 0.000 2.660 258 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.321 258 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.321 258 G C 0.392 175.363 174.900 0.118 0.000 1.246 258 G CA 0.816 45.978 45.100 0.104 0.000 1.000 258 G HN 1.074 nan 8.290 nan 0.000 0.550 259 D N 0.425 120.892 120.400 0.111 0.000 2.599 259 D HA 0.230 4.870 4.640 -0.000 0.000 0.249 259 D C 0.642 177.233 176.300 0.485 0.000 1.313 259 D CA -0.306 53.758 54.000 0.106 0.000 0.815 259 D CB -0.177 40.592 40.800 -0.052 0.000 1.077 259 D HN 0.601 nan 8.370 nan 0.000 0.492 260 R N 0.559 121.308 120.500 0.414 0.000 2.267 260 R HA 0.495 4.835 4.340 -0.000 0.000 0.319 260 R C 0.201 176.657 176.300 0.260 0.000 1.067 260 R CA -0.551 55.720 56.100 0.285 0.000 0.936 260 R CB 1.632 32.019 30.300 0.145 0.000 1.006 260 R HN 0.101 nan 8.270 nan 0.000 0.452 261 V N -0.062 119.914 119.914 0.103 0.000 2.960 261 V HA 0.684 4.804 4.120 -0.000 0.000 0.315 261 V C -0.186 175.776 176.094 -0.219 0.000 1.087 261 V CA -1.207 61.009 62.300 -0.140 0.000 0.982 261 V CB 2.348 34.001 31.823 -0.283 0.000 1.039 261 V HN 0.692 nan 8.190 nan 0.000 0.437 262 R N 0.677 120.857 120.500 -0.532 0.000 2.744 262 R HA 0.631 4.970 4.340 -0.000 0.000 0.279 262 R C -1.354 174.756 176.300 -0.317 0.000 0.977 262 R CA -0.457 55.377 56.100 -0.442 0.000 0.906 262 R CB 2.031 31.908 30.300 -0.705 0.000 1.197 262 R HN 0.989 nan 8.270 nan 0.000 0.463 263 C N 3.770 123.101 119.300 0.051 0.000 2.452 263 C HA 0.263 4.723 4.460 -0.000 0.000 0.379 263 C C 1.939 177.112 174.990 0.304 0.000 1.275 263 C CA -0.667 58.384 59.018 0.056 0.000 2.056 263 C CB -0.803 26.937 27.740 0.000 0.000 2.506 263 C HN 0.938 nan 8.230 nan 0.000 0.560 264 F N 3.995 124.090 119.950 0.242 0.000 2.293 264 F HA 0.007 4.534 4.527 -0.000 0.000 0.300 264 F C 1.935 177.888 175.800 0.254 0.000 1.086 264 F CA 1.470 59.682 58.000 0.353 0.000 1.375 264 F CB -0.671 38.436 39.000 0.179 0.000 1.045 264 F HN 0.587 nan 8.300 nan 0.000 0.516 265 S N 0.726 115.921 115.700 -0.843 0.000 2.355 265 S HA -0.152 4.318 4.470 -0.000 0.000 0.216 265 S C 1.995 176.559 174.600 -0.061 0.000 1.037 265 S CA 0.526 58.387 58.200 -0.564 0.000 0.955 265 S CB -1.172 61.653 63.200 -0.626 0.000 0.877 265 S HN 0.666 nan 8.310 nan 0.000 0.488 266 C N 0.833 120.153 119.300 0.034 0.000 2.594 266 C HA 0.697 5.157 4.460 -0.000 0.000 0.265 266 C C 2.197 177.307 174.990 0.201 0.000 1.351 266 C CA -0.367 58.732 59.018 0.136 0.000 1.744 266 C CB -1.065 26.770 27.740 0.158 0.000 1.890 266 C HN 0.961 nan 8.230 nan 0.000 0.551 267 G N 0.620 109.592 108.800 0.286 0.000 2.189 267 G HA2 -0.031 3.928 3.960 -0.000 0.000 0.267 267 G HA3 -0.031 3.928 3.960 -0.000 0.000 0.267 267 G C 0.496 175.560 174.900 0.273 0.000 0.975 267 G CA 0.422 45.769 45.100 0.412 0.000 0.644 267 G HN 1.260 nan 8.290 nan 0.000 0.537 268 G N -0.054 108.884 108.800 0.230 0.000 2.442 268 G HA2 0.636 4.596 3.960 -0.000 0.000 0.249 268 G HA3 0.636 4.596 3.960 -0.000 0.000 0.249 268 G C 0.411 175.428 174.900 0.196 0.000 1.263 268 G CA 0.513 45.740 45.100 0.211 0.000 0.846 268 G HN 1.282 nan 8.290 nan 0.000 0.555 269 G N 0.505 109.381 108.800 0.126 0.000 2.530 269 G HA2 0.576 4.536 3.960 -0.000 0.000 0.316 269 G HA3 0.576 4.536 3.960 -0.000 0.000 0.316 269 G C -0.660 174.245 174.900 0.009 0.000 1.298 269 G CA -0.646 44.491 45.100 0.062 0.000 0.948 269 G HN 0.605 nan 8.290 nan 0.000 0.486 270 L N 2.310 123.517 121.223 -0.026 0.000 2.346 270 L HA 0.725 5.065 4.340 -0.000 0.000 0.274 270 L C 0.445 177.254 176.870 -0.101 0.000 1.007 270 L CA -0.851 53.874 54.840 -0.192 0.000 0.818 270 L CB 2.191 44.041 42.059 -0.348 0.000 1.284 270 L HN 0.729 nan 8.230 nan 0.000 0.424 271 M N -0.810 118.636 119.600 -0.257 0.000 3.022 271 M HA 0.578 5.057 4.480 -0.000 0.000 0.289 271 M C -0.965 175.191 176.300 -0.240 0.000 1.256 271 M CA -0.632 54.634 55.300 -0.058 0.000 0.750 271 M CB 1.222 33.814 32.600 -0.014 0.000 1.788 271 M HN 0.327 nan 8.290 nan 0.000 0.428 272 D N 0.211 120.586 120.400 -0.042 0.000 2.701 272 D HA -0.175 4.464 4.640 -0.000 0.000 0.235 272 D C -1.618 174.649 176.300 -0.055 0.000 1.155 272 D CA 1.096 55.063 54.000 -0.056 0.000 0.649 272 D CB -1.438 39.290 40.800 -0.121 0.000 1.050 272 D HN 0.579 nan 8.370 nan 0.000 0.425 273 W N 1.645 122.938 121.300 -0.010 0.000 2.692 273 W HA 0.075 4.735 4.660 -0.000 0.000 0.339 273 W C 1.565 178.094 176.519 0.018 0.000 1.415 273 W CA -0.216 57.142 57.345 0.021 0.000 1.389 273 W CB 0.050 29.552 29.460 0.070 0.000 1.492 273 W HN -0.019 nan 8.180 nan 0.000 0.545 274 N N 2.215 121.021 118.700 0.177 0.000 2.408 274 N HA -0.026 4.714 4.740 -0.000 0.000 0.260 274 N C 0.955 176.561 175.510 0.160 0.000 1.242 274 N CA -0.132 52.995 53.050 0.128 0.000 0.959 274 N CB 0.901 39.434 38.487 0.077 0.000 1.201 274 N HN 0.386 nan 8.380 nan 0.000 0.511 275 D N 0.392 120.857 120.400 0.109 0.000 2.149 275 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 275 D C 0.928 177.296 176.300 0.112 0.000 0.990 275 D CA 1.292 55.352 54.000 0.100 0.000 0.839 275 D CB -0.237 40.602 40.800 0.065 0.000 0.948 275 D HN 0.655 nan 8.370 nan 0.000 0.460 276 N N 1.140 119.904 118.700 0.107 0.000 2.434 276 N HA -0.069 4.671 4.740 -0.000 0.000 0.196 276 N C -0.630 174.965 175.510 0.142 0.000 1.183 276 N CA 0.234 53.347 53.050 0.106 0.000 0.849 276 N CB -0.044 38.491 38.487 0.080 0.000 0.992 276 N HN -0.060 nan 8.380 nan 0.000 0.460 277 D N 0.871 121.390 120.400 0.199 0.000 2.198 277 D HA 0.254 4.894 4.640 -0.000 0.000 0.245 277 D C -0.404 176.099 176.300 0.337 0.000 1.079 277 D CA -0.120 54.046 54.000 0.276 0.000 0.854 277 D CB 1.292 42.299 40.800 0.345 0.000 1.148 277 D HN 0.203 nan 8.370 nan 0.000 0.456 278 E N 2.221 122.624 120.200 0.339 0.000 2.158 278 E HA 0.223 4.573 4.350 -0.000 0.000 0.271 278 E C -1.714 175.174 176.600 0.479 0.000 0.911 278 E CA -1.846 54.758 56.400 0.339 0.000 0.767 278 E CB 2.215 32.092 29.700 0.296 0.000 1.120 278 E HN 0.042 nan 8.360 nan 0.000 0.405 279 P HA -0.212 nan 4.420 nan 0.000 0.214 279 P C 0.638 178.314 177.300 0.626 0.000 1.169 279 P CA 1.340 64.771 63.100 0.551 0.000 0.908 279 P CB 0.111 31.892 31.700 0.137 0.000 0.791 280 W N 0.128 121.693 121.300 0.442 0.000 2.321 280 W HA -0.189 4.471 4.660 -0.000 0.000 0.306 280 W C 2.660 179.467 176.519 0.480 0.000 1.217 280 W CA 1.055 58.637 57.345 0.395 0.000 1.257 280 W CB -0.433 29.120 29.460 0.157 0.000 1.145 280 W HN 0.076 nan 8.180 nan 0.000 0.509 281 E N -0.206 120.418 120.200 0.707 0.000 2.051 281 E HA -0.267 4.083 4.350 -0.000 0.000 0.192 281 E C 2.246 179.064 176.600 0.364 0.000 0.991 281 E CA 1.241 57.930 56.400 0.482 0.000 0.799 281 E CB -0.092 29.804 29.700 0.326 0.000 0.748 281 E HN 0.137 nan 8.360 nan 0.000 0.449 282 Q N -0.282 119.760 119.800 0.403 0.000 2.084 282 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 282 Q C 1.986 178.294 176.000 0.513 0.000 0.978 282 Q CA 1.558 57.575 55.803 0.355 0.000 0.844 282 Q CB -0.634 28.215 28.738 0.184 0.000 0.898 282 Q HN 0.588 nan 8.270 nan 0.000 0.426 283 H N -0.041 119.351 119.070 0.535 0.000 2.267 283 H HA -0.142 4.414 4.556 -0.000 0.000 0.297 283 H C 1.908 177.462 175.328 0.375 0.000 1.080 283 H CA 1.311 57.674 56.048 0.524 0.000 1.278 283 H CB 0.246 30.307 29.762 0.498 0.000 1.365 283 H HN 0.309 nan 8.280 nan 0.000 0.489 284 A N 1.108 124.225 122.820 0.496 0.000 1.908 284 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 284 A C 2.507 180.153 177.584 0.104 0.000 1.181 284 A CA 1.448 53.651 52.037 0.276 0.000 0.627 284 A CB -0.880 18.326 19.000 0.345 0.000 0.818 284 A HN 0.530 nan 8.150 nan 0.000 0.445 285 L N -1.932 119.296 121.223 0.008 0.000 1.976 285 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 285 L C 2.492 179.154 176.870 -0.347 0.000 1.071 285 L CA 2.068 56.720 54.840 -0.312 0.000 0.746 285 L CB -0.324 41.364 42.059 -0.619 0.000 0.890 285 L HN 0.718 nan 8.230 nan 0.000 0.432 286 W N -0.544 120.826 121.300 0.115 0.000 2.539 286 W HA 0.103 4.763 4.660 -0.000 0.000 0.281 286 W C 1.094 177.689 176.519 0.127 0.000 1.220 286 W CA -0.254 57.149 57.345 0.096 0.000 1.332 286 W CB 0.027 29.529 29.460 0.070 0.000 1.095 286 W HN -0.061 nan 8.180 nan 0.000 0.571 287 L N 1.604 123.063 121.223 0.393 0.000 3.048 287 L HA 0.240 4.580 4.340 -0.000 0.000 0.234 287 L C 1.334 178.323 176.870 0.198 0.000 1.318 287 L CA -0.245 54.784 54.840 0.315 0.000 1.109 287 L CB -0.370 41.954 42.059 0.441 0.000 1.480 287 L HN -0.079 nan 8.230 nan 0.000 0.495 288 S N -0.892 114.890 115.700 0.136 0.000 2.419 288 S HA -0.163 4.307 4.470 -0.000 0.000 0.235 288 S C 1.569 176.198 174.600 0.047 0.000 1.019 288 S CA 0.840 59.082 58.200 0.071 0.000 0.982 288 S CB -0.111 63.110 63.200 0.035 0.000 0.789 288 S HN 0.534 nan 8.310 nan 0.000 0.490 289 Q N 0.243 120.081 119.800 0.062 0.000 2.365 289 Q HA 0.205 4.545 4.340 -0.000 0.000 0.203 289 Q C 0.299 176.320 176.000 0.034 0.000 0.929 289 Q CA -0.080 55.749 55.803 0.043 0.000 0.948 289 Q CB -0.475 28.297 28.738 0.057 0.000 1.043 289 Q HN 0.609 nan 8.270 nan 0.000 0.505 290 C N 1.640 120.960 119.300 0.033 0.000 2.624 290 C HA 0.197 4.656 4.460 -0.000 0.000 0.397 290 C C 1.614 176.580 174.990 -0.040 0.000 1.331 290 C CA -0.434 58.593 59.018 0.015 0.000 1.716 290 C CB -0.137 27.600 27.740 -0.005 0.000 2.452 290 C HN 0.340 nan 8.230 nan 0.000 0.586 291 R N 3.145 123.600 120.500 -0.074 0.000 2.237 291 R HA -0.014 4.326 4.340 -0.000 0.000 0.219 291 R C 1.454 177.669 176.300 -0.142 0.000 1.080 291 R CA 1.101 57.075 56.100 -0.211 0.000 0.995 291 R CB -0.525 29.450 30.300 -0.541 0.000 0.875 291 R HN 0.886 nan 8.270 nan 0.000 0.462 292 F N -0.102 119.748 119.950 -0.166 0.000 2.128 292 F HA -0.119 4.408 4.527 -0.000 0.000 0.295 292 F C 1.773 177.576 175.800 0.004 0.000 1.100 292 F CA 1.024 58.998 58.000 -0.043 0.000 1.260 292 F CB -0.323 38.674 39.000 -0.006 0.000 1.009 292 F HN -0.230 nan 8.300 nan 0.000 0.476 293 V N 0.997 120.852 119.914 -0.097 0.000 2.261 293 V HA -0.339 3.781 4.120 -0.000 0.000 0.246 293 V C 2.358 178.255 176.094 -0.329 0.000 1.047 293 V CA 2.346 64.512 62.300 -0.223 0.000 1.015 293 V CB -0.926 30.811 31.823 -0.142 0.000 0.642 293 V HN 0.252 nan 8.190 nan 0.000 0.446 294 K N -0.114 120.162 120.400 -0.207 0.000 2.074 294 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 294 K C 1.934 178.401 176.600 -0.220 0.000 1.048 294 K CA 1.422 57.599 56.287 -0.184 0.000 0.926 294 K CB -0.380 32.037 32.500 -0.138 0.000 0.713 294 K HN 0.247 nan 8.250 nan 0.000 0.444 295 L N 0.195 121.274 121.223 -0.239 0.000 2.478 295 L HA -0.008 4.332 4.340 -0.000 0.000 0.223 295 L C 1.992 178.692 176.870 -0.282 0.000 1.140 295 L CA 1.115 55.828 54.840 -0.213 0.000 0.842 295 L CB -0.092 41.880 42.059 -0.144 0.000 0.953 295 L HN 0.213 nan 8.230 nan 0.000 0.452 296 M N -1.645 117.684 119.600 -0.452 0.000 2.738 296 M HA 0.092 4.571 4.480 -0.000 0.000 0.256 296 M C 1.800 177.741 176.300 -0.600 0.000 1.253 296 M CA 1.098 56.069 55.300 -0.548 0.000 1.223 296 M CB -0.503 31.622 32.600 -0.790 0.000 1.263 296 M HN -0.022 nan 8.290 nan 0.000 0.521 297 K N 0.235 120.190 120.400 -0.741 0.000 2.242 297 K HA 0.349 4.669 4.320 -0.000 0.000 0.200 297 K C 0.752 177.141 176.600 -0.352 0.000 1.050 297 K CA 0.816 56.673 56.287 -0.716 0.000 0.981 297 K CB 0.028 31.853 32.500 -1.124 0.000 0.795 297 K HN 0.457 nan 8.250 nan 0.000 0.477 298 G N 1.714 110.353 108.800 -0.268 0.000 2.675 298 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.686 298 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.686 298 G C 0.165 175.018 174.900 -0.077 0.000 1.215 298 G CA -0.080 44.932 45.100 -0.147 0.000 0.777 298 G HN 0.071 nan 8.290 nan 0.000 0.638 299 Q N 0.073 119.836 119.800 -0.061 0.000 2.226 299 Q HA 0.061 4.401 4.340 -0.000 0.000 0.204 299 Q C 2.685 178.674 176.000 -0.019 0.000 0.975 299 Q CA 2.357 58.138 55.803 -0.037 0.000 0.866 299 Q CB -0.225 28.488 28.738 -0.042 0.000 0.915 299 Q HN 0.682 nan 8.270 nan 0.000 0.440 300 L N -0.921 120.292 121.223 -0.017 0.000 1.994 300 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 300 L C 2.133 178.997 176.870 -0.010 0.000 1.071 300 L CA 1.744 56.573 54.840 -0.018 0.000 0.745 300 L CB -0.669 41.379 42.059 -0.018 0.000 0.892 300 L HN 0.347 nan 8.230 nan 0.000 0.431 301 Y N 0.900 121.136 120.300 -0.106 0.000 2.081 301 Y HA -0.333 4.216 4.550 -0.000 0.000 0.280 301 Y C 2.450 178.296 175.900 -0.089 0.000 1.163 301 Y CA 1.915 59.948 58.100 -0.111 0.000 1.135 301 Y CB -0.233 38.126 38.460 -0.170 0.000 0.970 301 Y HN 0.046 nan 8.280 nan 0.000 0.498 302 I N 0.053 120.663 120.570 0.068 0.000 2.163 302 I HA -0.353 3.817 4.170 -0.000 0.000 0.243 302 I C 2.009 178.064 176.117 -0.103 0.000 1.085 302 I CA 1.758 63.053 61.300 -0.008 0.000 1.347 302 I CB -0.682 37.334 38.000 0.027 0.000 1.044 302 I HN 0.286 nan 8.210 nan 0.000 0.408 303 D N 0.767 121.117 120.400 -0.083 0.000 2.104 303 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 303 D C 2.204 178.430 176.300 -0.124 0.000 0.994 303 D CA 1.801 55.749 54.000 -0.087 0.000 0.830 303 D CB -0.426 40.336 40.800 -0.063 0.000 0.959 303 D HN 0.310 nan 8.370 nan 0.000 0.452 304 T N 0.852 115.308 114.554 -0.162 0.000 2.622 304 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 304 T C 2.313 176.874 174.700 -0.232 0.000 1.047 304 T CA 1.198 63.184 62.100 -0.189 0.000 1.159 304 T CB -0.604 68.129 68.868 -0.224 0.000 0.863 304 T HN -0.037 nan 8.240 nan 0.000 0.422 305 V N 1.911 121.613 119.914 -0.354 0.000 2.324 305 V HA -0.217 3.903 4.120 -0.000 0.000 0.250 305 V C 2.900 178.867 176.094 -0.211 0.000 1.060 305 V CA 1.768 63.877 62.300 -0.318 0.000 1.042 305 V CB -1.261 30.327 31.823 -0.392 0.000 0.650 305 V HN 0.580 nan 8.190 nan 0.000 0.450 306 A N -0.540 122.172 122.820 -0.180 0.000 2.070 306 A HA -0.015 4.305 4.320 -0.000 0.000 0.220 306 A C 2.283 179.791 177.584 -0.126 0.000 1.159 306 A CA 1.969 53.918 52.037 -0.147 0.000 0.656 306 A CB -0.450 18.483 19.000 -0.110 0.000 0.800 306 A HN 0.593 nan 8.150 nan 0.000 0.453 307 A N -0.459 122.289 122.820 -0.119 0.000 1.997 307 A HA 0.183 4.503 4.320 -0.000 0.000 0.212 307 A C 1.100 178.630 177.584 -0.091 0.000 1.178 307 A CA 0.117 52.097 52.037 -0.094 0.000 0.698 307 A CB -0.151 18.799 19.000 -0.082 0.000 0.842 307 A HN 0.433 nan 8.150 nan 0.000 0.458 308 K N 1.127 121.464 120.400 -0.106 0.000 2.543 308 K HA -0.011 4.309 4.320 -0.000 0.000 0.279 308 K C -1.292 175.264 176.600 -0.074 0.000 1.001 308 K CA -0.084 56.150 56.287 -0.089 0.000 1.088 308 K CB 0.477 32.917 32.500 -0.100 0.000 0.863 308 K HN 0.333 nan 8.250 nan 0.000 0.488 309 P HA -0.160 nan 4.420 nan 0.000 0.210 309 P C 0.937 178.214 177.300 -0.038 0.000 1.189 309 P CA 0.976 64.052 63.100 -0.042 0.000 0.920 309 P CB 0.107 31.789 31.700 -0.030 0.000 0.782 310 V N 0.000 119.896 119.914 -0.029 0.000 2.409 310 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 310 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 310 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556