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 2fe5_1_A DATA FIRST_RESID 221 DATA SEQUENCE SMTIMEVNLL KGPKGLGFSI AGGIGNQHIP GDNSIYITKI IEGGAAQKDG DATA SEQUENCE RLQIGDRLLA VNNTNLQDVR HEEAVASLKN TSDMVYLKVA KPGS 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 221 S HA 0.000 nan 4.470 nan 0.000 0.327 221 S C 0.000 174.599 174.600 -0.002 0.000 1.055 221 S CA 0.000 58.200 58.200 0.001 0.000 1.107 221 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 222 M N 1.751 121.348 119.600 -0.005 0.000 2.235 222 M HA 0.319 4.801 4.480 0.004 0.000 0.351 222 M C -0.159 176.133 176.300 -0.013 0.000 1.178 222 M CA 0.034 55.328 55.300 -0.010 0.000 1.143 222 M CB 0.692 33.283 32.600 -0.015 0.000 1.530 222 M HN 0.519 nan 8.290 nan 0.000 0.461 223 T N 4.521 119.064 114.554 -0.017 0.000 2.794 223 T HA 0.499 4.852 4.350 0.004 0.000 0.304 223 T C -0.060 174.621 174.700 -0.032 0.000 0.973 223 T CA -0.206 61.882 62.100 -0.020 0.000 0.972 223 T CB -0.469 68.388 68.868 -0.018 0.000 0.952 223 T HN 0.403 nan 8.240 nan 0.000 0.509 224 I N 3.991 124.543 120.570 -0.030 0.000 2.412 224 I HA 0.485 4.658 4.170 0.004 0.000 0.296 224 I C 0.094 176.184 176.117 -0.045 0.000 0.987 224 I CA -0.640 60.636 61.300 -0.040 0.000 1.180 224 I CB 1.545 39.529 38.000 -0.026 0.000 1.340 224 I HN 0.352 nan 8.210 nan 0.000 0.455 225 M N 4.739 124.296 119.600 -0.071 0.000 2.530 225 M HA 0.421 4.904 4.480 0.004 0.000 0.307 225 M C -1.228 174.996 176.300 -0.126 0.000 1.161 225 M CA -0.775 54.477 55.300 -0.080 0.000 0.903 225 M CB 2.541 35.090 32.600 -0.086 0.000 1.711 225 M HN 0.371 nan 8.290 nan 0.000 0.451 226 E N 1.516 121.646 120.200 -0.118 0.000 2.171 226 E HA 0.613 4.966 4.350 0.004 0.000 0.271 226 E C -1.341 175.156 176.600 -0.173 0.000 0.916 226 E CA -0.512 55.759 56.400 -0.216 0.000 0.774 226 E CB 2.226 31.869 29.700 -0.095 0.000 1.128 226 E HN 0.303 nan 8.360 nan 0.000 0.403 227 V N 3.604 123.370 119.914 -0.246 0.000 2.525 227 V HA 0.368 4.490 4.120 0.004 0.000 0.299 227 V C -0.761 175.263 176.094 -0.116 0.000 1.034 227 V CA -1.020 61.193 62.300 -0.145 0.000 0.863 227 V CB 1.735 33.468 31.823 -0.150 0.000 0.999 227 V HN 0.600 nan 8.190 nan 0.000 0.423 228 N N 5.540 124.226 118.700 -0.023 0.000 2.444 228 N HA 0.590 5.332 4.740 0.004 0.000 0.262 228 N C -1.064 174.462 175.510 0.027 0.000 0.974 228 N CA -0.276 52.796 53.050 0.036 0.000 0.933 228 N CB 2.286 40.823 38.487 0.084 0.000 1.137 228 N HN 0.516 nan 8.380 nan 0.000 0.498 229 L N 1.917 123.162 121.223 0.037 0.000 2.334 229 L HA 0.479 4.821 4.340 0.004 0.000 0.273 229 L C -0.304 176.593 176.870 0.045 0.000 1.013 229 L CA -1.115 53.749 54.840 0.040 0.000 0.816 229 L CB 1.904 43.998 42.059 0.059 0.000 1.278 229 L HN 0.210 nan 8.230 nan 0.000 0.431 230 L N 2.710 123.955 121.223 0.036 0.000 2.265 230 L HA 0.271 4.614 4.340 0.004 0.000 0.288 230 L C 1.042 177.931 176.870 0.031 0.000 1.058 230 L CA 0.236 55.095 54.840 0.031 0.000 0.809 230 L CB 0.887 42.960 42.059 0.024 0.000 1.179 230 L HN 0.490 nan 8.230 nan 0.000 0.429 231 K N 3.884 124.301 120.400 0.027 0.000 2.009 231 K HA 0.051 4.374 4.320 0.004 0.000 0.210 231 K C 0.950 177.560 176.600 0.017 0.000 1.049 231 K CA 0.869 57.169 56.287 0.021 0.000 0.929 231 K CB -0.493 32.013 32.500 0.010 0.000 0.714 231 K HN 1.025 nan 8.250 nan 0.000 0.440 232 G N 0.222 109.030 108.800 0.013 0.000 2.752 232 G HA2 -0.229 3.734 3.960 0.004 0.000 0.234 232 G HA3 -0.229 3.734 3.960 0.004 0.000 0.234 232 G C -1.969 172.935 174.900 0.007 0.000 1.367 232 G CA -0.165 44.941 45.100 0.011 0.000 0.879 232 G HN 0.086 nan 8.290 nan 0.000 0.563 233 P HA 0.044 nan 4.420 nan 0.000 0.219 233 P C 1.393 178.694 177.300 0.002 0.000 1.146 233 P CA 1.492 64.595 63.100 0.004 0.000 0.808 233 P CB 0.105 31.808 31.700 0.005 0.000 0.779 234 K N -1.108 119.295 120.400 0.005 0.000 2.387 234 K HA 0.351 4.674 4.320 0.004 0.000 0.203 234 K C 1.025 177.625 176.600 -0.000 0.000 1.030 234 K CA 0.392 56.681 56.287 0.003 0.000 1.099 234 K CB 0.380 32.886 32.500 0.009 0.000 0.863 234 K HN 0.179 nan 8.250 nan 0.000 0.529 235 G N 1.292 110.091 108.800 -0.001 0.000 2.782 235 G HA2 -0.295 3.668 3.960 0.004 0.000 0.228 235 G HA3 -0.295 3.668 3.960 0.004 0.000 0.228 235 G C 0.696 175.599 174.900 0.005 0.000 1.372 235 G CA -0.280 44.813 45.100 -0.010 0.000 0.862 235 G HN 0.131 nan 8.290 nan 0.000 0.547 236 L N 1.121 122.338 121.223 -0.011 0.000 2.079 236 L HA 0.161 4.503 4.340 0.004 0.000 0.210 236 L C 2.473 179.403 176.870 0.101 0.000 1.081 236 L CA 1.662 56.531 54.840 0.048 0.000 0.752 236 L CB -0.814 41.236 42.059 -0.016 0.000 0.896 236 L HN 2.349 nan 8.230 nan 0.000 0.433 237 G N 0.656 109.451 108.800 -0.008 0.000 2.324 237 G HA2 -0.292 3.671 3.960 0.004 0.000 0.292 237 G HA3 -0.292 3.671 3.960 0.004 0.000 0.292 237 G C -0.240 174.761 174.900 0.168 0.000 1.079 237 G CA 0.316 45.444 45.100 0.046 0.000 1.026 237 G HN 0.416 nan 8.290 nan 0.000 0.506 238 F N -1.505 118.444 119.950 -0.002 0.000 2.631 238 F HA 0.856 5.386 4.527 0.004 0.000 0.308 238 F C -0.190 175.615 175.800 0.007 0.000 1.097 238 F CA -1.343 56.658 58.000 0.001 0.000 0.952 238 F CB 0.984 39.980 39.000 -0.006 0.000 1.307 238 F HN 0.117 nan 8.300 nan 0.000 0.450 239 S N 2.352 118.163 115.700 0.185 0.000 2.608 239 S HA 0.836 5.308 4.470 0.004 0.000 0.291 239 S C -0.478 174.247 174.600 0.209 0.000 1.146 239 S CA -0.696 57.570 58.200 0.109 0.000 1.043 239 S CB 1.477 64.733 63.200 0.093 0.000 1.037 239 S HN 0.745 nan 8.310 nan 0.000 0.520 240 I N -0.860 119.814 120.570 0.175 0.000 2.689 240 I HA 0.987 5.160 4.170 0.004 0.000 0.299 240 I C -0.300 175.998 176.117 0.302 0.000 1.059 240 I CA -1.102 60.329 61.300 0.217 0.000 1.055 240 I CB 1.814 39.915 38.000 0.169 0.000 1.243 240 I HN 0.664 nan 8.210 nan 0.000 0.425 241 A N 3.205 126.161 122.820 0.226 0.000 2.470 241 A HA 1.050 5.373 4.320 0.004 0.000 0.271 241 A C 0.277 178.007 177.584 0.244 0.000 1.269 241 A CA -0.522 51.623 52.037 0.180 0.000 0.828 241 A CB 0.480 19.530 19.000 0.083 0.000 1.374 241 A HN 2.122 nan 8.150 nan 0.000 0.454 242 G N -2.125 106.790 108.800 0.192 0.000 2.725 242 G HA2 0.565 4.527 3.960 0.004 0.000 0.220 242 G HA3 0.565 4.527 3.960 0.004 0.000 0.220 242 G C 1.055 176.097 174.900 0.237 0.000 1.357 242 G CA 0.483 45.729 45.100 0.244 0.000 0.866 242 G HN 3.115 nan 8.290 nan 0.000 0.548 243 G N -2.022 106.895 108.800 0.195 0.000 2.570 243 G HA2 0.346 4.308 3.960 0.004 0.000 0.686 243 G HA3 0.346 4.308 3.960 0.004 0.000 0.686 243 G C -0.072 174.897 174.900 0.115 0.000 1.257 243 G CA -0.132 45.061 45.100 0.155 0.000 0.846 243 G HN 1.690 nan 8.290 nan 0.000 0.627 244 I N 1.654 122.277 120.570 0.089 0.000 2.826 244 I HA 0.248 4.420 4.170 0.004 0.000 0.295 244 I C 1.825 177.979 176.117 0.063 0.000 1.213 244 I CA 2.055 63.395 61.300 0.067 0.000 1.436 244 I CB 0.368 38.400 38.000 0.053 0.000 1.348 244 I HN 2.176 nan 8.210 nan 0.000 0.570 245 G N 4.734 113.563 108.800 0.049 0.000 2.168 245 G HA2 -0.345 3.618 3.960 0.004 0.000 0.263 245 G HA3 -0.345 3.618 3.960 0.004 0.000 0.263 245 G C 0.315 175.233 174.900 0.030 0.000 0.977 245 G CA 0.510 45.632 45.100 0.036 0.000 0.659 245 G HN 0.755 nan 8.290 nan 0.000 0.533 246 N N -0.084 118.641 118.700 0.042 0.000 2.577 246 N HA 0.173 4.915 4.740 0.004 0.000 0.285 246 N C 0.134 175.675 175.510 0.052 0.000 1.658 246 N CA -0.174 52.889 53.050 0.022 0.000 0.865 246 N CB 0.324 38.808 38.487 -0.005 0.000 1.419 246 N HN 0.514 nan 8.380 nan 0.000 0.495 247 Q N 0.025 119.859 119.800 0.056 0.000 2.311 247 Q HA -0.014 4.329 4.340 0.004 0.000 0.272 247 Q C 0.464 176.513 176.000 0.082 0.000 1.012 247 Q CA 0.213 56.067 55.803 0.085 0.000 0.891 247 Q CB 1.007 29.779 28.738 0.057 0.000 1.201 247 Q HN 0.479 nan 8.270 nan 0.000 0.391 248 H N 2.526 121.592 119.070 -0.007 0.000 2.403 248 H HA 0.149 4.707 4.556 0.003 0.000 0.298 248 H C -0.157 175.074 175.328 -0.161 0.000 1.059 248 H CA 1.154 57.124 56.048 -0.129 0.000 1.363 248 H CB 0.489 30.075 29.762 -0.293 0.000 1.410 248 H HN 0.469 nan 8.280 nan 0.000 0.528 249 I N 0.704 121.222 120.570 -0.087 0.000 2.686 249 I HA 0.296 4.468 4.170 0.004 0.000 0.295 249 I C -2.488 173.618 176.117 -0.019 0.000 1.114 249 I CA -2.623 58.611 61.300 -0.109 0.000 1.038 249 I CB 2.564 40.522 38.000 -0.070 0.000 1.238 249 I HN -0.053 nan 8.210 nan 0.000 0.420 250 P HA 0.126 nan 4.420 nan 0.000 0.263 250 P C 0.746 178.056 177.300 0.016 0.000 1.195 250 P CA 0.703 63.800 63.100 -0.005 0.000 0.762 250 P CB 0.511 32.202 31.700 -0.015 0.000 0.799 251 G N 2.166 110.983 108.800 0.028 0.000 2.195 251 G HA2 -0.199 3.764 3.960 0.004 0.000 0.246 251 G HA3 -0.199 3.764 3.960 0.004 0.000 0.246 251 G C -0.057 174.877 174.900 0.057 0.000 0.984 251 G CA -0.072 45.050 45.100 0.037 0.000 0.633 251 G HN 0.618 nan 8.290 nan 0.000 0.525 252 D N 0.438 120.887 120.400 0.081 0.000 2.414 252 D HA 0.478 5.121 4.640 0.004 0.000 0.232 252 D C 0.848 177.239 176.300 0.151 0.000 1.070 252 D CA -0.766 53.311 54.000 0.128 0.000 0.839 252 D CB 0.360 41.271 40.800 0.186 0.000 1.079 252 D HN 0.002 nan 8.370 nan 0.000 0.521 253 N N 1.555 120.328 118.700 0.121 0.000 2.322 253 N HA 0.009 4.752 4.740 0.004 0.000 0.194 253 N C -0.030 175.558 175.510 0.129 0.000 1.126 253 N CA -0.027 53.093 53.050 0.117 0.000 0.845 253 N CB 0.315 38.849 38.487 0.077 0.000 0.976 253 N HN 0.234 nan 8.380 nan 0.000 0.475 254 S N 1.105 116.890 115.700 0.143 0.000 2.566 254 S HA 0.107 4.580 4.470 0.004 0.000 0.280 254 S C 0.616 175.263 174.600 0.080 0.000 1.343 254 S CA -0.155 58.067 58.200 0.036 0.000 1.036 254 S CB 0.882 64.003 63.200 -0.133 0.000 0.866 254 S HN 0.074 nan 8.310 nan 0.000 0.526 255 I N 2.589 123.139 120.570 -0.033 0.000 2.371 255 I HA 0.256 4.428 4.170 0.004 0.000 0.290 255 I C -0.422 175.614 176.117 -0.135 0.000 1.028 255 I CA -0.058 61.254 61.300 0.020 0.000 1.345 255 I CB -0.221 37.786 38.000 0.012 0.000 1.407 255 I HN 0.571 nan 8.210 nan 0.000 0.501 256 Y N 5.378 125.625 120.300 -0.088 0.000 2.393 256 Y HA 0.473 5.028 4.550 0.009 0.000 0.341 256 Y C 0.496 176.338 175.900 -0.098 0.000 0.988 256 Y CA -0.753 57.239 58.100 -0.181 0.000 1.078 256 Y CB 1.956 40.099 38.460 -0.528 0.000 1.203 256 Y HN 0.334 nan 8.280 nan 0.000 0.453 257 I N 2.888 123.497 120.570 0.064 0.000 2.452 257 I HA 0.040 4.213 4.170 0.004 0.000 0.287 257 I C 0.831 176.996 176.117 0.079 0.000 1.079 257 I CA 0.337 61.687 61.300 0.084 0.000 1.387 257 I CB 0.955 38.928 38.000 -0.045 0.000 1.404 257 I HN 0.832 nan 8.210 nan 0.000 0.522 258 T N 1.844 116.460 114.554 0.104 0.000 2.971 258 T HA 0.265 4.617 4.350 0.004 0.000 0.252 258 T C 0.531 175.281 174.700 0.083 0.000 1.022 258 T CA -0.083 62.066 62.100 0.081 0.000 0.980 258 T CB 0.457 69.373 68.868 0.080 0.000 1.044 258 T HN 0.333 nan 8.240 nan 0.000 0.501 259 K N 1.104 121.568 120.400 0.106 0.000 2.542 259 K HA 0.500 4.822 4.320 0.004 0.000 0.259 259 K C -1.695 174.979 176.600 0.123 0.000 0.932 259 K CA -0.657 55.686 56.287 0.093 0.000 0.820 259 K CB 2.450 34.999 32.500 0.082 0.000 1.345 259 K HN 0.065 nan 8.250 nan 0.000 0.432 260 I N 3.944 124.568 120.570 0.089 0.000 2.354 260 I HA 0.365 4.538 4.170 0.004 0.000 0.286 260 I C 0.495 176.659 176.117 0.078 0.000 1.007 260 I CA -0.707 60.652 61.300 0.098 0.000 1.167 260 I CB 0.707 38.738 38.000 0.051 0.000 1.320 260 I HN 0.467 nan 8.210 nan 0.000 0.458 261 I N 5.442 126.065 120.570 0.088 0.000 2.496 261 I HA 0.073 4.246 4.170 0.004 0.000 0.285 261 I C 0.973 177.117 176.117 0.044 0.000 1.080 261 I CA -0.526 60.807 61.300 0.056 0.000 1.404 261 I CB 0.570 38.597 38.000 0.045 0.000 1.403 261 I HN 0.402 nan 8.210 nan 0.000 0.539 262 E N 4.631 124.850 120.200 0.032 0.000 2.415 262 E HA 0.084 4.436 4.350 0.004 0.000 0.263 262 E C 1.057 177.671 176.600 0.023 0.000 0.995 262 E CA 0.831 57.246 56.400 0.025 0.000 0.915 262 E CB 0.820 30.531 29.700 0.019 0.000 0.951 262 E HN 0.960 nan 8.360 nan 0.000 0.449 263 G N 2.551 111.364 108.800 0.022 0.000 2.195 263 G HA2 -0.243 3.720 3.960 0.004 0.000 0.246 263 G HA3 -0.243 3.720 3.960 0.004 0.000 0.246 263 G C 0.683 175.597 174.900 0.023 0.000 0.984 263 G CA 0.044 45.156 45.100 0.019 0.000 0.633 263 G HN 0.780 nan 8.290 nan 0.000 0.525 264 G N -0.780 108.040 108.800 0.033 0.000 2.580 264 G HA2 0.673 4.635 3.960 0.004 0.000 0.278 264 G HA3 0.673 4.635 3.960 0.004 0.000 0.278 264 G C 1.300 176.229 174.900 0.048 0.000 1.212 264 G CA 0.819 45.943 45.100 0.041 0.000 0.939 264 G HN 1.222 nan 8.290 nan 0.000 0.513 265 A N -0.166 122.688 122.820 0.057 0.000 1.933 265 A HA 0.167 4.489 4.320 0.004 0.000 0.218 265 A C 2.707 180.328 177.584 0.061 0.000 1.175 265 A CA 2.418 54.489 52.037 0.055 0.000 0.628 265 A CB -0.807 18.229 19.000 0.060 0.000 0.814 265 A HN 1.232 nan 8.150 nan 0.000 0.444 266 A N -0.717 122.164 122.820 0.101 0.000 1.902 266 A HA -0.231 4.092 4.320 0.004 0.000 0.217 266 A C 2.220 179.821 177.584 0.028 0.000 1.181 266 A CA 1.819 53.897 52.037 0.069 0.000 0.623 266 A CB -0.605 18.473 19.000 0.129 0.000 0.818 266 A HN 0.667 nan 8.150 nan 0.000 0.443 267 Q N -0.185 119.640 119.800 0.042 0.000 2.050 267 Q HA -0.245 4.098 4.340 0.004 0.000 0.202 267 Q C 2.204 178.212 176.000 0.014 0.000 0.980 267 Q CA 2.085 57.902 55.803 0.024 0.000 0.840 267 Q CB -0.214 28.541 28.738 0.029 0.000 0.898 267 Q HN 0.686 nan 8.270 nan 0.000 0.424 268 K N 0.175 120.586 120.400 0.018 0.000 2.063 268 K HA -0.242 4.080 4.320 0.004 0.000 0.208 268 K C 1.664 178.267 176.600 0.006 0.000 1.048 268 K CA 2.026 58.320 56.287 0.012 0.000 0.928 268 K CB -0.225 32.284 32.500 0.015 0.000 0.713 268 K HN 0.277 nan 8.250 nan 0.000 0.442 269 D N -1.741 118.662 120.400 0.005 0.000 2.149 269 D HA -0.077 4.566 4.640 0.004 0.000 0.201 269 D C 1.190 177.482 176.300 -0.014 0.000 0.972 269 D CA 1.987 55.984 54.000 -0.005 0.000 0.835 269 D CB 0.083 40.879 40.800 -0.007 0.000 0.966 269 D HN 0.491 nan 8.370 nan 0.000 0.476 270 G N -0.142 108.647 108.800 -0.018 0.000 2.225 270 G HA2 -0.391 3.571 3.960 0.004 0.000 0.254 270 G HA3 -0.391 3.571 3.960 0.004 0.000 0.254 270 G C 1.362 176.240 174.900 -0.038 0.000 0.988 270 G CA 0.512 45.598 45.100 -0.023 0.000 0.625 270 G HN 0.380 nan 8.290 nan 0.000 0.527 271 R N -0.354 120.115 120.500 -0.051 0.000 2.093 271 R HA 0.293 4.635 4.340 0.004 0.000 0.224 271 R C 1.323 177.567 176.300 -0.093 0.000 1.101 271 R CA 0.414 56.475 56.100 -0.065 0.000 0.979 271 R CB -0.098 30.162 30.300 -0.067 0.000 0.877 271 R HN 0.415 nan 8.270 nan 0.000 0.441 272 L N 1.888 123.034 121.223 -0.128 0.000 2.426 272 L HA 0.077 4.420 4.340 0.004 0.000 0.271 272 L C -0.087 176.704 176.870 -0.133 0.000 1.169 272 L CA 0.409 55.138 54.840 -0.185 0.000 0.836 272 L CB 0.703 42.570 42.059 -0.320 0.000 1.112 272 L HN 0.143 nan 8.230 nan 0.000 0.465 273 Q N 2.344 122.070 119.800 -0.124 0.000 2.389 273 Q HA 0.491 4.833 4.340 0.004 0.000 0.277 273 Q C -0.880 175.087 176.000 -0.055 0.000 1.082 273 Q CA -0.880 54.881 55.803 -0.069 0.000 0.810 273 Q CB 3.016 31.727 28.738 -0.045 0.000 1.374 273 Q HN 0.460 nan 8.270 nan 0.000 0.422 274 I N 1.506 122.066 120.570 -0.016 0.000 2.826 274 I HA -0.067 4.106 4.170 0.004 0.000 0.295 274 I C 1.232 177.368 176.117 0.032 0.000 1.213 274 I CA 1.701 63.010 61.300 0.015 0.000 1.436 274 I CB 0.013 38.032 38.000 0.032 0.000 1.348 274 I HN 1.078 nan 8.210 nan 0.000 0.570 275 G N 3.947 112.788 108.800 0.067 0.000 2.213 275 G HA2 -0.204 3.759 3.960 0.004 0.000 0.226 275 G HA3 -0.204 3.759 3.960 0.004 0.000 0.226 275 G C 0.004 174.974 174.900 0.117 0.000 0.992 275 G CA -0.441 44.739 45.100 0.135 0.000 0.632 275 G HN 0.586 nan 8.290 nan 0.000 0.511 276 D N 1.045 121.446 120.400 0.002 0.000 2.423 276 D HA 0.404 5.046 4.640 0.004 0.000 0.238 276 D C 0.953 177.152 176.300 -0.169 0.000 1.142 276 D CA 0.252 54.202 54.000 -0.084 0.000 0.884 276 D CB 0.457 41.173 40.800 -0.139 0.000 1.199 276 D HN 0.357 nan 8.370 nan 0.000 0.438 277 R N 1.377 121.716 120.500 -0.269 0.000 2.265 277 R HA 0.302 4.644 4.340 0.004 0.000 0.319 277 R C -0.418 175.730 176.300 -0.253 0.000 1.006 277 R CA -1.053 54.789 56.100 -0.429 0.000 0.880 277 R CB 1.098 31.091 30.300 -0.512 0.000 1.077 277 R HN 0.220 nan 8.270 nan 0.000 0.454 278 L N 5.339 126.439 121.223 -0.204 0.000 2.295 278 L HA 0.139 4.481 4.340 0.004 0.000 0.288 278 L C 0.567 177.378 176.870 -0.098 0.000 1.079 278 L CA 0.418 55.185 54.840 -0.121 0.000 0.830 278 L CB 0.492 42.528 42.059 -0.038 0.000 1.200 278 L HN 0.734 nan 8.230 nan 0.000 0.438 279 L N 4.592 125.760 121.223 -0.092 0.000 2.162 279 L HA 0.362 4.704 4.340 0.004 0.000 0.205 279 L C 0.826 177.687 176.870 -0.015 0.000 1.086 279 L CA 0.644 55.450 54.840 -0.057 0.000 0.778 279 L CB -0.347 41.682 42.059 -0.051 0.000 0.928 279 L HN 0.768 nan 8.230 nan 0.000 0.446 280 A N -0.804 122.013 122.820 -0.005 0.000 2.604 280 A HA 0.644 4.966 4.320 0.004 0.000 0.295 280 A C -1.444 176.176 177.584 0.061 0.000 1.067 280 A CA -0.390 51.678 52.037 0.052 0.000 0.683 280 A CB 1.642 20.717 19.000 0.125 0.000 1.281 280 A HN -0.218 nan 8.150 nan 0.000 0.407 281 V N 3.493 123.464 119.914 0.095 0.000 2.444 281 V HA 0.425 4.547 4.120 0.004 0.000 0.294 281 V C 0.457 176.653 176.094 0.169 0.000 1.022 281 V CA -0.475 61.896 62.300 0.120 0.000 0.850 281 V CB 0.937 32.805 31.823 0.075 0.000 0.992 281 V HN 1.097 nan 8.190 nan 0.000 0.426 282 N N 4.015 122.887 118.700 0.287 0.000 1.156 282 N HA -0.281 4.462 4.740 0.004 0.000 0.125 282 N C 0.733 176.296 175.510 0.088 0.000 0.726 282 N CA 1.954 55.111 53.050 0.178 0.000 0.887 282 N CB -0.609 37.926 38.487 0.080 0.000 1.163 282 N HN 0.748 nan 8.380 nan 0.000 0.564 283 N N 0.756 119.467 118.700 0.017 0.000 2.276 283 N HA 0.166 4.909 4.740 0.004 0.000 0.212 283 N C -0.926 174.596 175.510 0.021 0.000 1.127 283 N CA 0.391 53.439 53.050 -0.003 0.000 0.834 283 N CB 0.180 38.650 38.487 -0.028 0.000 1.014 283 N HN 0.315 nan 8.380 nan 0.000 0.491 284 T N 0.389 114.968 114.554 0.042 0.000 2.743 284 T HA 0.164 4.516 4.350 0.004 0.000 0.292 284 T C -0.113 174.610 174.700 0.038 0.000 0.972 284 T CA -0.688 61.431 62.100 0.032 0.000 0.967 284 T CB 0.807 69.690 68.868 0.026 0.000 0.926 284 T HN 0.040 nan 8.240 nan 0.000 0.459 285 N N 3.596 122.312 118.700 0.027 0.000 2.458 285 N HA 0.157 4.900 4.740 0.004 0.000 0.270 285 N C 0.095 175.613 175.510 0.015 0.000 1.102 285 N CA -0.241 52.823 53.050 0.024 0.000 0.967 285 N CB 0.637 39.135 38.487 0.018 0.000 1.078 285 N HN 0.582 nan 8.380 nan 0.000 0.471 286 L N 3.247 124.476 121.223 0.009 0.000 2.965 286 L HA 0.187 4.530 4.340 0.004 0.000 0.254 286 L C 1.633 178.500 176.870 -0.005 0.000 1.220 286 L CA -0.059 54.782 54.840 0.002 0.000 1.023 286 L CB 0.175 42.233 42.059 -0.002 0.000 1.355 286 L HN 0.488 nan 8.230 nan 0.000 0.545 287 Q N 0.267 120.064 119.800 -0.004 0.000 2.291 287 Q HA -0.113 4.229 4.340 0.004 0.000 0.205 287 Q C 0.007 176.011 176.000 0.007 0.000 0.970 287 Q CA 0.998 56.796 55.803 -0.008 0.000 0.876 287 Q CB 0.244 28.978 28.738 -0.007 0.000 0.935 287 Q HN 0.248 nan 8.270 nan 0.000 0.455 288 D N -0.072 120.336 120.400 0.014 0.000 2.668 288 D HA 0.209 4.852 4.640 0.004 0.000 0.247 288 D C -1.407 174.908 176.300 0.025 0.000 1.268 288 D CA -0.285 53.729 54.000 0.024 0.000 0.842 288 D CB 0.821 41.634 40.800 0.021 0.000 1.399 288 D HN -0.023 nan 8.370 nan 0.000 0.530 289 V N -0.671 119.262 119.914 0.030 0.000 3.130 289 V HA 0.710 4.833 4.120 0.004 0.000 0.310 289 V C 0.016 176.137 176.094 0.046 0.000 1.158 289 V CA -1.159 61.158 62.300 0.029 0.000 1.029 289 V CB 1.935 33.768 31.823 0.016 0.000 1.057 289 V HN 0.085 nan 8.190 nan 0.000 0.436 290 R N 0.782 121.309 120.500 0.045 0.000 2.643 290 R HA 0.179 4.521 4.340 0.004 0.000 0.270 290 R C 1.395 177.745 176.300 0.084 0.000 1.061 290 R CA 0.102 56.243 56.100 0.068 0.000 1.107 290 R CB -0.038 30.294 30.300 0.054 0.000 0.999 290 R HN 1.081 nan 8.270 nan 0.000 0.460 291 H N 2.446 121.533 119.070 0.028 0.000 2.387 291 H HA -0.162 4.396 4.556 0.003 0.000 0.299 291 H C 0.666 176.004 175.328 0.017 0.000 1.099 291 H CA 2.216 58.281 56.048 0.028 0.000 1.315 291 H CB 0.607 30.389 29.762 0.032 0.000 1.380 291 H HN 0.533 nan 8.280 nan 0.000 0.513 292 E N 0.595 120.833 120.200 0.063 0.000 2.110 292 E HA -0.144 4.208 4.350 0.004 0.000 0.193 292 E C 2.269 178.841 176.600 -0.048 0.000 0.988 292 E CA 1.305 57.708 56.400 0.005 0.000 0.804 292 E CB -0.064 29.662 29.700 0.043 0.000 0.745 292 E HN 0.642 nan 8.360 nan 0.000 0.458 293 E N 0.262 120.444 120.200 -0.030 0.000 2.107 293 E HA -0.099 4.253 4.350 0.004 0.000 0.191 293 E C 2.035 178.601 176.600 -0.057 0.000 0.982 293 E CA 0.873 57.255 56.400 -0.031 0.000 0.809 293 E CB -0.112 29.584 29.700 -0.007 0.000 0.756 293 E HN 0.291 nan 8.360 nan 0.000 0.459 294 A N 0.850 123.616 122.820 -0.090 0.000 1.873 294 A HA -0.140 4.182 4.320 0.004 0.000 0.215 294 A C 2.488 179.983 177.584 -0.148 0.000 1.186 294 A CA 1.112 53.085 52.037 -0.107 0.000 0.616 294 A CB -0.698 18.231 19.000 -0.119 0.000 0.823 294 A HN 0.115 nan 8.150 nan 0.000 0.442 295 V N 0.015 119.785 119.914 -0.240 0.000 2.287 295 V HA -0.288 3.834 4.120 0.004 0.000 0.248 295 V C 3.073 179.095 176.094 -0.119 0.000 1.053 295 V CA 2.056 64.232 62.300 -0.207 0.000 1.027 295 V CB -1.302 30.387 31.823 -0.223 0.000 0.646 295 V HN 0.623 nan 8.190 nan 0.000 0.447 296 A N 0.657 123.424 122.820 -0.088 0.000 1.908 296 A HA -0.246 4.076 4.320 0.004 0.000 0.218 296 A C 2.585 180.142 177.584 -0.045 0.000 1.181 296 A CA 2.488 54.493 52.037 -0.054 0.000 0.627 296 A CB -0.867 18.111 19.000 -0.036 0.000 0.818 296 A HN 0.707 nan 8.150 nan 0.000 0.445 297 S N -0.028 115.647 115.700 -0.043 0.000 2.382 297 S HA -0.131 4.342 4.470 0.004 0.000 0.228 297 S C 1.904 176.490 174.600 -0.023 0.000 1.027 297 S CA 1.569 59.755 58.200 -0.023 0.000 0.991 297 S CB -0.719 62.474 63.200 -0.011 0.000 0.823 297 S HN 0.446 nan 8.310 nan 0.000 0.469 298 L N 0.578 121.771 121.223 -0.049 0.000 2.093 298 L HA -0.001 4.341 4.340 0.004 0.000 0.208 298 L C 2.688 179.519 176.870 -0.066 0.000 1.085 298 L CA 1.066 55.868 54.840 -0.064 0.000 0.755 298 L CB -0.336 41.640 42.059 -0.139 0.000 0.904 298 L HN 0.235 nan 8.230 nan 0.000 0.435 299 K N -0.385 119.975 120.400 -0.068 0.000 2.167 299 K HA 0.020 4.343 4.320 0.004 0.000 0.203 299 K C 0.601 177.182 176.600 -0.032 0.000 1.052 299 K CA 0.517 56.771 56.287 -0.055 0.000 0.956 299 K CB -0.423 32.044 32.500 -0.055 0.000 0.735 299 K HN 0.226 nan 8.250 nan 0.000 0.451 300 N N 2.417 121.102 118.700 -0.025 0.000 3.243 300 N HA 0.006 4.748 4.740 0.004 0.000 0.310 300 N C -0.327 175.180 175.510 -0.005 0.000 1.313 300 N CA 0.190 53.232 53.050 -0.014 0.000 1.204 300 N CB 0.075 38.555 38.487 -0.011 0.000 1.483 300 N HN 0.237 nan 8.380 nan 0.000 0.553 301 T N -3.474 111.077 114.554 -0.005 0.000 2.841 301 T HA 0.711 5.063 4.350 0.004 0.000 0.296 301 T C 0.018 174.721 174.700 0.005 0.000 1.166 301 T CA -0.884 61.219 62.100 0.006 0.000 1.007 301 T CB 1.975 70.850 68.868 0.012 0.000 1.253 301 T HN 0.098 nan 8.240 nan 0.000 0.511 302 S N -0.503 115.204 115.700 0.011 0.000 2.745 302 S HA 0.443 4.915 4.470 0.004 0.000 0.306 302 S C 0.908 175.518 174.600 0.016 0.000 1.137 302 S CA 0.033 58.239 58.200 0.009 0.000 0.900 302 S CB 1.493 64.698 63.200 0.007 0.000 1.176 302 S HN 0.924 nan 8.310 nan 0.000 0.520 303 D N 0.638 121.046 120.400 0.013 0.000 2.170 303 D HA -0.200 4.442 4.640 0.004 0.000 0.193 303 D C 0.473 176.788 176.300 0.025 0.000 1.004 303 D CA 1.584 55.593 54.000 0.016 0.000 0.860 303 D CB -0.411 40.397 40.800 0.013 0.000 0.931 303 D HN 0.413 nan 8.370 nan 0.000 0.448 304 M N 0.622 120.239 119.600 0.030 0.000 2.209 304 M HA 0.359 4.842 4.480 0.004 0.000 0.355 304 M C -0.732 175.603 176.300 0.058 0.000 1.171 304 M CA -0.819 54.506 55.300 0.042 0.000 1.069 304 M CB 1.946 34.570 32.600 0.041 0.000 1.622 304 M HN -0.205 nan 8.290 nan 0.000 0.459 305 V N 4.708 124.667 119.914 0.075 0.000 2.525 305 V HA 0.298 4.420 4.120 0.004 0.000 0.299 305 V C -1.000 175.174 176.094 0.134 0.000 1.034 305 V CA -0.970 61.389 62.300 0.098 0.000 0.863 305 V CB 1.773 33.645 31.823 0.082 0.000 0.999 305 V HN 0.741 nan 8.190 nan 0.000 0.423 306 Y N 6.121 126.433 120.300 0.020 0.000 2.336 306 Y HA 0.691 5.240 4.550 -0.002 0.000 0.335 306 Y C -0.694 175.217 175.900 0.018 0.000 1.046 306 Y CA -0.318 57.790 58.100 0.013 0.000 1.198 306 Y CB 0.831 39.294 38.460 0.005 0.000 1.182 306 Y HN 0.554 nan 8.280 nan 0.000 0.502 307 L N 7.416 128.374 121.223 -0.440 0.000 2.381 307 L HA 0.490 4.832 4.340 0.004 0.000 0.274 307 L C -0.859 175.642 176.870 -0.615 0.000 0.988 307 L CA -0.925 53.695 54.840 -0.367 0.000 0.824 307 L CB 1.948 43.900 42.059 -0.178 0.000 1.263 307 L HN 0.554 nan 8.230 nan 0.000 0.410 308 K N 3.477 123.597 120.400 -0.468 0.000 2.274 308 K HA 0.719 5.041 4.320 0.004 0.000 0.262 308 K C -1.050 175.431 176.600 -0.198 0.000 0.961 308 K CA -0.596 55.482 56.287 -0.349 0.000 0.833 308 K CB 1.865 34.251 32.500 -0.189 0.000 1.102 308 K HN 0.451 nan 8.250 nan 0.000 0.436 309 V N 0.299 120.104 119.914 -0.181 0.000 2.914 309 V HA 0.887 5.009 4.120 0.004 0.000 0.314 309 V C -0.778 175.243 176.094 -0.122 0.000 1.084 309 V CA -1.058 61.147 62.300 -0.158 0.000 0.963 309 V CB 1.569 33.282 31.823 -0.184 0.000 1.025 309 V HN 0.818 nan 8.190 nan 0.000 0.432 310 A N 3.132 125.880 122.820 -0.121 0.000 2.292 310 A HA 0.781 5.103 4.320 0.004 0.000 0.319 310 A C 0.057 177.588 177.584 -0.088 0.000 1.206 310 A CA -0.794 51.186 52.037 -0.093 0.000 0.835 310 A CB 0.615 19.562 19.000 -0.089 0.000 1.164 310 A HN 0.820 nan 8.150 nan 0.000 0.505 311 K N 1.743 122.107 120.400 -0.060 0.000 2.138 311 K HA 0.381 4.703 4.320 0.004 0.000 0.251 311 K C -2.654 173.937 176.600 -0.015 0.000 1.015 311 K CA -2.125 54.137 56.287 -0.041 0.000 0.917 311 K CB -0.313 32.166 32.500 -0.034 0.000 1.021 311 K HN 0.366 nan 8.250 nan 0.000 0.485 312 P HA -0.008 nan 4.420 nan 0.000 0.265 312 P C 0.579 177.896 177.300 0.028 0.000 1.193 312 P CA 0.311 63.435 63.100 0.041 0.000 0.765 312 P CB 0.448 32.179 31.700 0.051 0.000 0.823 313 G N 1.432 110.254 108.800 0.038 0.000 2.576 313 G HA2 0.037 3.999 3.960 0.004 0.000 0.210 313 G HA3 0.037 3.999 3.960 0.004 0.000 0.210 313 G C 0.396 175.313 174.900 0.029 0.000 1.143 313 G CA 0.282 45.398 45.100 0.027 0.000 0.819 313 G HN 0.603 nan 8.290 nan 0.000 0.534 314 S N 0.000 115.724 115.700 0.040 0.000 2.498 314 S HA 0.000 4.473 4.470 0.004 0.000 0.327 314 S CA 0.000 58.220 58.200 0.033 0.000 1.107 314 S CB 0.000 63.223 63.200 0.039 0.000 0.593 314 S HN 0.000 nan 8.310 nan 0.000 0.517