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 1mr1_1_D DATA FIRST_RESID 217 DATA SEQUENCE HMRVYHECFG KCKGLLVPEL YSSPSAACIQ CLDCRLMYPP HKFVVHSHKA DATA SEQUENCE LENRTCHWGF DSANWRAYIL LSQDYTGKEE QARLGRCLDD VKEKFD 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 217 H HA 0.000 nan 4.556 nan 0.000 0.296 217 H C 0.000 175.331 175.328 0.006 0.000 0.993 217 H CA 0.000 56.051 56.048 0.005 0.000 1.023 217 H CB 0.000 29.765 29.762 0.004 0.000 1.292 218 M N 2.435 122.157 119.600 0.202 0.000 2.157 218 M HA 0.410 4.890 4.480 0.000 0.000 0.354 218 M C -0.804 175.536 176.300 0.067 0.000 1.170 218 M CA -0.444 54.909 55.300 0.088 0.000 1.060 218 M CB 1.196 33.815 32.600 0.032 0.000 1.615 218 M HN 0.263 nan 8.290 nan 0.000 0.460 219 R N 1.843 122.390 120.500 0.078 0.000 2.202 219 R HA 0.639 4.979 4.340 0.000 0.000 0.334 219 R C -0.575 175.795 176.300 0.117 0.000 1.036 219 R CA -0.330 55.822 56.100 0.087 0.000 0.878 219 R CB 0.646 31.000 30.300 0.090 0.000 1.067 219 R HN 0.448 nan 8.270 nan 0.000 0.457 220 V N 3.854 123.835 119.914 0.112 0.000 3.001 220 V HA 0.702 4.822 4.120 0.000 0.000 0.314 220 V C -1.231 175.065 176.094 0.337 0.000 1.099 220 V CA -0.724 61.673 62.300 0.161 0.000 0.989 220 V CB 1.964 33.789 31.823 0.003 0.000 1.040 220 V HN 0.814 nan 8.190 nan 0.000 0.434 221 Y N 1.550 121.991 120.300 0.235 0.000 2.689 221 Y HA 0.818 5.368 4.550 0.000 0.000 0.333 221 Y C -1.012 175.073 175.900 0.309 0.000 1.208 221 Y CA -0.974 57.277 58.100 0.252 0.000 1.055 221 Y CB 1.493 40.011 38.460 0.097 0.000 1.304 221 Y HN 0.822 nan 8.280 nan 0.000 0.455 222 H N -0.537 118.665 119.070 0.220 0.000 3.046 222 H HA 0.491 5.047 4.556 0.000 0.000 0.361 222 H C -1.880 173.501 175.328 0.089 0.000 1.235 222 H CA -0.954 55.122 56.048 0.047 0.000 1.146 222 H CB 2.393 32.151 29.762 -0.007 0.000 1.859 222 H HN 0.943 nan 8.280 nan 0.000 0.548 223 E N 2.248 122.559 120.200 0.187 0.000 3.582 223 E HA 0.266 4.616 4.350 0.000 0.000 0.217 223 E C -0.085 176.550 176.600 0.058 0.000 1.092 223 E CA -0.423 56.021 56.400 0.073 0.000 1.365 223 E CB 0.365 30.115 29.700 0.084 0.000 1.278 223 E HN 0.454 nan 8.360 nan 0.000 0.439 224 C N -0.236 119.211 119.300 0.246 0.000 6.530 224 C HA 0.109 4.569 4.460 0.000 0.000 0.278 224 C C 0.920 175.719 174.990 -0.318 0.000 1.366 224 C CA 0.052 59.011 59.018 -0.100 0.000 1.855 224 C CB -0.359 27.339 27.740 -0.070 0.000 1.986 224 C HN 0.479 nan 8.230 nan 0.000 0.445 225 F N 1.413 121.228 119.950 -0.225 0.000 2.759 225 F HA 0.519 5.046 4.527 0.000 0.000 0.322 225 F C 1.007 176.730 175.800 -0.129 0.000 1.199 225 F CA 0.731 58.579 58.000 -0.255 0.000 1.272 225 F CB -0.364 38.376 39.000 -0.432 0.000 1.467 225 F HN 0.700 nan 8.300 nan 0.000 0.561 226 G N 0.598 109.397 108.800 -0.001 0.000 2.181 226 G HA2 0.153 4.113 3.960 0.000 0.000 0.098 226 G HA3 0.153 4.113 3.960 0.000 0.000 0.098 226 G C -1.171 173.673 174.900 -0.092 0.000 1.237 226 G CA -0.961 44.120 45.100 -0.032 0.000 1.238 226 G HN 0.175 nan 8.290 nan 0.000 0.468 227 K N -1.739 118.548 120.400 -0.188 0.000 2.615 227 K HA 0.744 5.064 4.320 0.000 0.000 0.291 227 K C -1.328 174.972 176.600 -0.500 0.000 1.017 227 K CA 0.063 56.143 56.287 -0.345 0.000 0.882 227 K CB 2.053 34.446 32.500 -0.179 0.000 1.522 227 K HN 1.330 nan 8.250 nan 0.000 0.412 228 C N 0.380 119.282 119.300 -0.664 0.000 3.307 228 C HA 0.618 5.078 4.460 0.000 0.000 0.333 228 C C -1.835 173.061 174.990 -0.156 0.000 1.291 228 C CA -0.667 58.062 59.018 -0.482 0.000 1.273 228 C CB 1.390 28.731 27.740 -0.664 0.000 1.580 228 C HN 0.844 nan 8.230 nan 0.000 0.481 229 K N 1.646 122.051 120.400 0.009 0.000 2.340 229 K HA 0.866 5.186 4.320 0.000 0.000 0.244 229 K C -0.128 176.616 176.600 0.239 0.000 0.973 229 K CA -0.310 56.082 56.287 0.175 0.000 0.828 229 K CB 2.223 34.759 32.500 0.060 0.000 1.226 229 K HN 1.073 nan 8.250 nan 0.000 0.437 230 G N 0.281 109.188 108.800 0.178 0.000 2.548 230 G HA2 0.484 4.444 3.960 0.000 0.000 0.301 230 G HA3 0.484 4.444 3.960 0.000 0.000 0.301 230 G C -2.294 172.584 174.900 -0.037 0.000 1.349 230 G CA -0.677 44.442 45.100 0.032 0.000 0.792 230 G HN 0.303 nan 8.290 nan 0.000 0.481 231 L N 0.425 121.594 121.223 -0.090 0.000 2.319 231 L HA 0.734 5.075 4.340 0.000 0.000 0.281 231 L C -0.714 176.052 176.870 -0.173 0.000 1.005 231 L CA -0.818 53.980 54.840 -0.069 0.000 0.828 231 L CB 1.432 43.488 42.059 -0.005 0.000 1.227 231 L HN 0.557 nan 8.230 nan 0.000 0.415 232 L N 5.913 127.035 121.223 -0.169 0.000 2.292 232 L HA 0.551 4.891 4.340 0.000 0.000 0.284 232 L C -0.751 175.950 176.870 -0.282 0.000 1.065 232 L CA 0.077 54.780 54.840 -0.229 0.000 0.806 232 L CB 1.445 43.396 42.059 -0.180 0.000 1.175 232 L HN 0.397 nan 8.230 nan 0.000 0.431 233 V N 8.524 128.225 119.914 -0.356 0.000 2.266 233 V HA 0.261 4.381 4.120 0.000 0.000 0.266 233 V C -1.580 174.361 176.094 -0.255 0.000 1.036 233 V CA -1.065 60.869 62.300 -0.610 0.000 0.828 233 V CB 0.671 32.161 31.823 -0.555 0.000 1.081 233 V HN 0.742 nan 8.190 nan 0.000 0.449 234 P HA -0.304 nan 4.420 nan 0.000 0.221 234 P C 1.701 179.044 177.300 0.072 0.000 1.160 234 P CA 1.933 65.047 63.100 0.024 0.000 0.933 234 P CB 0.143 31.879 31.700 0.060 0.000 0.793 235 E N -0.351 119.882 120.200 0.055 0.000 2.448 235 E HA -0.184 4.166 4.350 0.000 0.000 0.203 235 E C 1.615 178.256 176.600 0.069 0.000 1.046 235 E CA 1.162 57.604 56.400 0.070 0.000 0.871 235 E CB -0.966 28.782 29.700 0.078 0.000 0.790 235 E HN 0.341 nan 8.360 nan 0.000 0.545 236 L N -0.582 120.677 121.223 0.060 0.000 2.515 236 L HA 0.096 4.436 4.340 0.000 0.000 0.223 236 L C 0.805 177.775 176.870 0.167 0.000 1.079 236 L CA -0.213 54.671 54.840 0.074 0.000 0.857 236 L CB 0.123 42.195 42.059 0.021 0.000 1.050 236 L HN 0.028 nan 8.230 nan 0.000 0.476 237 Y N 1.692 122.017 120.300 0.041 0.000 2.532 237 Y HA 0.034 4.584 4.550 0.000 0.000 0.337 237 Y C 1.012 177.054 175.900 0.237 0.000 1.274 237 Y CA -1.147 57.024 58.100 0.118 0.000 1.817 237 Y CB -0.384 38.138 38.460 0.104 0.000 1.769 237 Y HN 0.042 nan 8.280 nan 0.000 0.447 238 S N 0.949 116.733 115.700 0.141 0.000 2.581 238 S HA 0.505 4.975 4.470 0.000 0.000 0.245 238 S C -0.151 174.405 174.600 -0.073 0.000 1.115 238 S CA 0.041 58.310 58.200 0.115 0.000 1.093 238 S CB -0.125 63.121 63.200 0.077 0.000 0.853 238 S HN 0.468 nan 8.310 nan 0.000 0.479 239 S N 0.438 115.927 115.700 -0.352 0.000 2.714 239 S HA 0.347 4.818 4.470 0.000 0.000 0.297 239 S C -2.888 171.301 174.600 -0.686 0.000 0.993 239 S CA -0.656 57.060 58.200 -0.806 0.000 0.844 239 S CB 0.461 63.448 63.200 -0.355 0.000 1.043 239 S HN -0.021 nan 8.310 nan 0.000 0.457 240 P HA -0.109 nan 4.420 nan 0.000 0.217 240 P C 1.099 178.422 177.300 0.039 0.000 1.151 240 P CA 1.974 64.968 63.100 -0.177 0.000 0.849 240 P CB -0.020 31.572 31.700 -0.181 0.000 0.787 241 S N -2.336 113.338 115.700 -0.043 0.000 2.634 241 S HA 0.398 4.868 4.470 0.000 0.000 0.221 241 S C 0.850 175.502 174.600 0.088 0.000 0.952 241 S CA -0.380 57.856 58.200 0.060 0.000 0.930 241 S CB -0.555 62.656 63.200 0.018 0.000 0.780 241 S HN 0.074 nan 8.310 nan 0.000 0.498 242 A N 1.794 124.677 122.820 0.105 0.000 2.350 242 A HA 0.715 5.035 4.320 0.000 0.000 0.293 242 A C 0.690 178.352 177.584 0.129 0.000 1.231 242 A CA -0.319 51.783 52.037 0.108 0.000 0.883 242 A CB -0.443 18.626 19.000 0.115 0.000 1.133 242 A HN 0.749 nan 8.150 nan 0.000 0.533 243 A N 2.416 125.267 122.820 0.053 0.000 2.507 243 A HA 0.287 4.607 4.320 0.000 0.000 0.281 243 A C 1.087 178.671 177.584 -0.000 0.000 1.154 243 A CA 0.425 52.468 52.037 0.009 0.000 0.828 243 A CB -1.222 17.747 19.000 -0.051 0.000 1.069 243 A HN 1.793 nan 8.150 nan 0.000 0.522 244 C N 1.058 120.344 119.300 -0.022 0.000 3.491 244 C HA 0.595 5.055 4.460 0.000 0.000 0.298 244 C C 0.386 175.278 174.990 -0.163 0.000 1.424 244 C CA -0.569 58.410 59.018 -0.065 0.000 1.772 244 C CB -1.724 26.008 27.740 -0.013 0.000 2.447 244 C HN 0.600 nan 8.230 nan 0.000 0.670 245 I N 2.257 122.717 120.570 -0.182 0.000 2.378 245 I HA 0.357 4.527 4.170 0.000 0.000 0.291 245 I C -0.473 175.586 176.117 -0.097 0.000 0.992 245 I CA 0.002 61.123 61.300 -0.298 0.000 1.154 245 I CB 1.600 39.189 38.000 -0.685 0.000 1.315 245 I HN 0.335 nan 8.210 nan 0.000 0.448 246 Q N 6.260 126.017 119.800 -0.071 0.000 2.333 246 Q HA 0.282 4.622 4.340 0.000 0.000 0.265 246 Q C -0.754 175.327 176.000 0.135 0.000 0.989 246 Q CA -0.626 55.230 55.803 0.089 0.000 0.842 246 Q CB 1.974 30.739 28.738 0.044 0.000 1.262 246 Q HN 0.834 nan 8.270 nan 0.000 0.451 247 C N 5.079 124.572 119.300 0.323 0.000 2.611 247 C HA 0.065 4.526 4.460 0.000 0.000 0.416 247 C C 1.430 176.487 174.990 0.111 0.000 1.366 247 C CA -0.116 59.049 59.018 0.244 0.000 1.761 247 C CB -0.754 27.180 27.740 0.323 0.000 2.619 247 C HN 0.993 nan 8.230 nan 0.000 0.606 248 L N 4.379 125.624 121.223 0.036 0.000 2.627 248 L HA 0.153 4.493 4.340 0.000 0.000 0.232 248 L C 0.926 177.778 176.870 -0.030 0.000 1.150 248 L CA 0.473 55.320 54.840 0.012 0.000 0.917 248 L CB -0.495 41.571 42.059 0.011 0.000 1.104 248 L HN 0.760 nan 8.230 nan 0.000 0.445 249 D N -1.024 119.318 120.400 -0.096 0.000 3.084 249 D HA -0.019 4.621 4.640 0.000 0.000 0.294 249 D C 1.880 178.223 176.300 0.072 0.000 1.165 249 D CA 0.733 54.664 54.000 -0.114 0.000 1.008 249 D CB 0.018 40.543 40.800 -0.457 0.000 1.266 249 D HN 0.359 nan 8.370 nan 0.000 0.449 250 C N 0.043 119.444 119.300 0.168 0.000 2.594 250 C HA 0.431 4.891 4.460 0.000 0.000 0.265 250 C C 1.337 176.453 174.990 0.210 0.000 1.351 250 C CA -0.289 58.928 59.018 0.331 0.000 1.744 250 C CB -0.286 27.776 27.740 0.536 0.000 1.890 250 C HN 0.212 nan 8.230 nan 0.000 0.551 251 R N -0.913 119.691 120.500 0.173 0.000 3.977 251 R HA -0.142 4.198 4.340 0.000 0.000 0.428 251 R C -0.027 176.351 176.300 0.129 0.000 1.079 251 R CA 0.917 57.093 56.100 0.128 0.000 1.269 251 R CB -2.394 27.958 30.300 0.088 0.000 1.856 251 R HN 0.757 nan 8.270 nan 0.000 0.551 252 L N 0.577 121.911 121.223 0.184 0.000 2.475 252 L HA 0.288 4.628 4.340 0.000 0.000 0.253 252 L C 0.988 177.881 176.870 0.038 0.000 1.198 252 L CA -0.479 54.396 54.840 0.058 0.000 0.814 252 L CB 0.214 42.246 42.059 -0.045 0.000 1.134 252 L HN -0.080 nan 8.230 nan 0.000 0.478 253 M N 0.956 120.466 119.600 -0.150 0.000 2.264 253 M HA 0.369 4.849 4.480 0.000 0.000 0.352 253 M C -0.948 175.147 176.300 -0.341 0.000 1.173 253 M CA -0.266 54.962 55.300 -0.119 0.000 1.075 253 M CB 0.789 33.332 32.600 -0.096 0.000 1.621 253 M HN 0.223 nan 8.290 nan 0.000 0.457 254 Y N 1.938 122.230 120.300 -0.013 0.000 2.442 254 Y HA 0.480 5.030 4.550 0.000 0.000 0.344 254 Y C -2.197 173.669 175.900 -0.057 0.000 0.976 254 Y CA -2.144 55.955 58.100 -0.001 0.000 1.040 254 Y CB 1.825 40.370 38.460 0.143 0.000 1.228 254 Y HN 0.493 nan 8.280 nan 0.000 0.451 255 P HA 0.174 nan 4.420 nan 0.000 0.275 255 P C -2.115 175.147 177.300 -0.064 0.000 1.227 255 P CA -1.325 61.798 63.100 0.039 0.000 0.781 255 P CB 0.902 32.676 31.700 0.124 0.000 0.906 256 P HA -0.262 nan 4.420 nan 0.000 0.219 256 P C 1.179 178.090 177.300 -0.649 0.000 1.153 256 P CA 1.727 64.393 63.100 -0.723 0.000 0.865 256 P CB -0.458 30.300 31.700 -1.571 0.000 0.788 257 H N -1.641 117.115 119.070 -0.522 0.000 2.551 257 H HA 0.181 4.737 4.556 0.000 0.000 0.266 257 H C 1.093 176.452 175.328 0.052 0.000 0.977 257 H CA 0.759 56.710 56.048 -0.161 0.000 1.163 257 H CB -0.271 29.547 29.762 0.093 0.000 1.381 257 H HN 0.165 nan 8.280 nan 0.000 0.581 258 K N -0.063 120.079 120.400 -0.429 0.000 2.335 258 K HA 0.018 4.338 4.320 0.000 0.000 0.195 258 K C 1.625 178.252 176.600 0.045 0.000 1.058 258 K CA 0.072 56.239 56.287 -0.200 0.000 0.988 258 K CB -0.043 32.344 32.500 -0.188 0.000 0.880 258 K HN 0.141 nan 8.250 nan 0.000 0.513 259 F N 2.429 122.337 119.950 -0.071 0.000 2.250 259 F HA -0.146 4.381 4.527 0.000 0.000 0.301 259 F C 1.597 177.319 175.800 -0.130 0.000 1.077 259 F CA 0.925 58.861 58.000 -0.106 0.000 1.348 259 F CB -0.068 38.884 39.000 -0.079 0.000 1.040 259 F HN -0.316 nan 8.300 nan 0.000 0.509 260 V N 0.561 120.321 119.914 -0.256 0.000 3.380 260 V HA -0.094 4.026 4.120 0.000 0.000 0.268 260 V C 1.335 177.301 176.094 -0.212 0.000 1.168 260 V CA 1.211 63.250 62.300 -0.436 0.000 1.156 260 V CB -0.407 31.509 31.823 0.154 0.000 0.785 260 V HN 0.359 nan 8.190 nan 0.000 0.487 261 V N -2.933 116.932 119.914 -0.082 0.000 2.915 261 V HA 0.428 4.548 4.120 0.000 0.000 0.364 261 V C 0.266 176.352 176.094 -0.014 0.000 1.354 261 V CA -0.358 61.915 62.300 -0.044 0.000 1.213 261 V CB -0.459 31.367 31.823 0.004 0.000 1.268 261 V HN 0.550 nan 8.190 nan 0.000 0.557 262 H N 0.472 119.430 119.070 -0.185 0.000 2.866 262 H HA 0.640 5.197 4.556 0.000 0.000 0.287 262 H C -1.007 174.273 175.328 -0.081 0.000 1.106 262 H CA 0.028 55.973 56.048 -0.172 0.000 1.396 262 H CB 1.617 31.117 29.762 -0.435 0.000 1.469 262 H HN 0.453 nan 8.280 nan 0.000 0.500 263 S N 2.949 118.554 115.700 -0.159 0.000 2.621 263 S HA 0.287 4.757 4.470 0.000 0.000 0.302 263 S C -1.058 173.461 174.600 -0.135 0.000 1.093 263 S CA -0.583 57.494 58.200 -0.205 0.000 1.017 263 S CB 1.044 64.201 63.200 -0.073 0.000 1.077 263 S HN 0.711 nan 8.310 nan 0.000 0.517 264 H N 2.008 120.911 119.070 -0.279 0.000 2.519 264 H HA 0.401 4.957 4.556 0.000 0.000 0.316 264 H C 0.727 176.006 175.328 -0.081 0.000 1.065 264 H CA 0.032 55.986 56.048 -0.156 0.000 1.264 264 H CB 1.156 30.838 29.762 -0.132 0.000 1.413 264 H HN 0.872 nan 8.280 nan 0.000 0.465 265 K N 1.431 121.816 120.400 -0.025 0.000 3.456 265 K HA -0.307 4.013 4.320 0.000 0.000 0.287 265 K C 0.160 176.754 176.600 -0.010 0.000 1.086 265 K CA 1.379 57.653 56.287 -0.022 0.000 1.046 265 K CB -0.535 31.956 32.500 -0.015 0.000 1.454 265 K HN 0.719 nan 8.250 nan 0.000 0.409 266 A N 0.844 123.660 122.820 -0.007 0.000 2.524 266 A HA 0.372 4.692 4.320 0.000 0.000 0.250 266 A C 0.430 178.010 177.584 -0.007 0.000 1.078 266 A CA 0.281 52.309 52.037 -0.015 0.000 0.761 266 A CB -0.286 18.691 19.000 -0.039 0.000 1.012 266 A HN 0.376 nan 8.150 nan 0.000 0.500 267 L N -0.614 120.611 121.223 0.003 0.000 2.216 267 L HA 0.964 5.304 4.340 0.000 0.000 0.260 267 L C 0.170 177.063 176.870 0.037 0.000 1.036 267 L CA -0.866 53.984 54.840 0.016 0.000 0.914 267 L CB 1.623 43.688 42.059 0.009 0.000 1.501 267 L HN 0.679 nan 8.230 nan 0.000 0.485 268 E N 0.547 120.788 120.200 0.068 0.000 2.432 268 E HA -0.012 4.338 4.350 0.000 0.000 0.241 268 E C -1.253 175.455 176.600 0.179 0.000 1.072 268 E CA -0.148 56.315 56.400 0.104 0.000 0.835 268 E CB -0.060 29.713 29.700 0.122 0.000 1.026 268 E HN 0.849 nan 8.360 nan 0.000 0.426 269 N N 1.560 120.329 118.700 0.114 0.000 2.558 269 N HA 0.163 4.903 4.740 0.000 0.000 0.281 269 N C 0.239 175.797 175.510 0.080 0.000 1.219 269 N CA -0.419 52.700 53.050 0.115 0.000 0.942 269 N CB 0.149 38.670 38.487 0.056 0.000 1.241 269 N HN 0.307 nan 8.380 nan 0.000 0.511 270 R N -0.934 119.608 120.500 0.071 0.000 2.518 270 R HA 0.160 4.500 4.340 0.000 0.000 0.419 270 R C -0.725 175.583 176.300 0.014 0.000 0.902 270 R CA -0.113 56.008 56.100 0.035 0.000 1.146 270 R CB 0.926 31.240 30.300 0.022 0.000 1.652 270 R HN 0.076 nan 8.270 nan 0.000 0.555 271 T N 0.321 114.874 114.554 -0.002 0.000 2.861 271 T HA 0.306 4.656 4.350 0.000 0.000 0.287 271 T C -0.357 174.229 174.700 -0.191 0.000 1.003 271 T CA -0.344 61.688 62.100 -0.114 0.000 0.977 271 T CB 2.106 70.841 68.868 -0.220 0.000 0.996 271 T HN 0.071 nan 8.240 nan 0.000 0.448 272 C N 3.497 122.715 119.300 -0.136 0.000 2.394 272 C HA 0.375 4.835 4.460 0.000 0.000 0.362 272 C C 0.343 175.158 174.990 -0.292 0.000 1.268 272 C CA -0.756 58.172 59.018 -0.149 0.000 1.828 272 C CB -1.486 26.240 27.740 -0.022 0.000 2.442 272 C HN 0.848 nan 8.230 nan 0.000 0.549 273 H N 1.258 120.209 119.070 -0.199 0.000 2.604 273 H HA 0.360 4.916 4.556 0.000 0.000 0.306 273 H C -0.913 174.338 175.328 -0.128 0.000 1.075 273 H CA 0.087 56.058 56.048 -0.130 0.000 1.357 273 H CB 0.282 29.921 29.762 -0.204 0.000 1.426 273 H HN 0.695 nan 8.280 nan 0.000 0.470 274 W N 1.455 122.822 121.300 0.111 0.000 2.532 274 W HA 0.495 5.155 4.660 0.000 0.000 0.321 274 W C 0.664 177.271 176.519 0.146 0.000 1.037 274 W CA -0.799 56.621 57.345 0.125 0.000 1.220 274 W CB 1.459 30.959 29.460 0.067 0.000 1.361 274 W HN 0.919 nan 8.180 nan 0.000 0.468 275 G N 2.135 111.163 108.800 0.379 0.000 2.132 275 G HA2 -0.324 3.636 3.960 0.000 0.000 0.234 275 G HA3 -0.324 3.636 3.960 0.000 0.000 0.234 275 G C -0.443 174.647 174.900 0.317 0.000 0.989 275 G CA -0.603 44.673 45.100 0.294 0.000 0.676 275 G HN 0.509 nan 8.290 nan 0.000 0.522 276 F N 2.215 122.310 119.950 0.242 0.000 2.466 276 F HA 0.569 5.096 4.527 0.000 0.000 0.363 276 F C -0.019 175.973 175.800 0.321 0.000 1.109 276 F CA -1.191 56.988 58.000 0.298 0.000 1.161 276 F CB 0.817 40.016 39.000 0.330 0.000 1.117 276 F HN 0.049 nan 8.300 nan 0.000 0.539 277 D N 3.699 123.914 120.400 -0.308 0.000 2.375 277 D HA 0.104 4.744 4.640 0.000 0.000 0.247 277 D C 0.606 176.560 176.300 -0.576 0.000 1.061 277 D CA -0.121 53.691 54.000 -0.314 0.000 0.834 277 D CB 2.276 43.001 40.800 -0.125 0.000 1.247 277 D HN 0.581 nan 8.370 nan 0.000 0.489 278 S N 2.529 117.978 115.700 -0.419 0.000 2.428 278 S HA -0.081 4.389 4.470 0.000 0.000 0.230 278 S C 1.746 176.392 174.600 0.077 0.000 1.014 278 S CA 1.312 59.421 58.200 -0.152 0.000 0.957 278 S CB 0.045 63.322 63.200 0.128 0.000 0.784 278 S HN 0.523 nan 8.310 nan 0.000 0.499 279 A N 1.500 124.319 122.820 -0.001 0.000 2.119 279 A HA 0.126 4.446 4.320 0.000 0.000 0.217 279 A C 1.695 179.149 177.584 -0.216 0.000 1.153 279 A CA 0.749 52.790 52.037 0.007 0.000 0.692 279 A CB -0.490 18.489 19.000 -0.035 0.000 0.799 279 A HN 0.688 nan 8.150 nan 0.000 0.458 280 N N 0.469 118.965 118.700 -0.339 0.000 2.362 280 N HA -0.028 4.712 4.740 0.000 0.000 0.211 280 N C 1.123 176.070 175.510 -0.938 0.000 1.170 280 N CA 0.256 52.958 53.050 -0.580 0.000 0.828 280 N CB -0.129 38.060 38.487 -0.497 0.000 1.034 280 N HN 0.929 nan 8.380 nan 0.000 0.475 281 W N 1.134 122.098 121.300 -0.561 0.000 2.387 281 W HA -0.096 4.564 4.660 0.000 0.000 0.272 281 W C 0.835 177.219 176.519 -0.224 0.000 1.224 281 W CA 0.004 57.129 57.345 -0.367 0.000 1.210 281 W CB -0.563 28.889 29.460 -0.014 0.000 1.125 281 W HN 0.035 nan 8.180 nan 0.000 0.572 282 R N 0.952 121.010 120.500 -0.738 0.000 2.280 282 R HA 0.021 4.361 4.340 0.000 0.000 0.207 282 R C 2.349 178.522 176.300 -0.211 0.000 1.043 282 R CA 1.087 56.834 56.100 -0.588 0.000 1.006 282 R CB -0.241 29.565 30.300 -0.824 0.000 0.885 282 R HN 0.230 nan 8.270 nan 0.000 0.467 283 A N -0.630 122.041 122.820 -0.248 0.000 2.220 283 A HA 0.106 4.427 4.320 0.000 0.000 0.211 283 A C 1.286 179.023 177.584 0.256 0.000 1.176 283 A CA 0.033 52.040 52.037 -0.050 0.000 0.834 283 A CB 0.019 18.961 19.000 -0.096 0.000 0.868 283 A HN 0.296 nan 8.150 nan 0.000 0.488 284 Y N -0.632 119.740 120.300 0.121 0.000 2.396 284 Y HA 0.321 4.871 4.550 0.000 0.000 0.292 284 Y C 0.605 176.587 175.900 0.137 0.000 1.128 284 Y CA -0.414 57.776 58.100 0.150 0.000 1.194 284 Y CB 0.290 38.873 38.460 0.205 0.000 1.124 284 Y HN 0.014 nan 8.280 nan 0.000 0.543 285 I N 2.803 123.601 120.570 0.379 0.000 2.452 285 I HA 0.071 4.241 4.170 0.000 0.000 0.287 285 I C -0.732 175.431 176.117 0.077 0.000 1.079 285 I CA 0.300 61.766 61.300 0.276 0.000 1.387 285 I CB 0.435 38.660 38.000 0.376 0.000 1.404 285 I HN 0.086 nan 8.210 nan 0.000 0.522 286 L N 6.505 127.622 121.223 -0.176 0.000 2.301 286 L HA 0.502 4.842 4.340 0.000 0.000 0.264 286 L C -0.290 176.495 176.870 -0.141 0.000 1.016 286 L CA -0.884 53.801 54.840 -0.258 0.000 0.821 286 L CB 1.927 43.683 42.059 -0.505 0.000 1.346 286 L HN 0.415 nan 8.230 nan 0.000 0.429 287 L N 1.717 122.973 121.223 0.055 0.000 2.410 287 L HA 0.167 4.507 4.340 0.000 0.000 0.273 287 L C 0.597 177.687 176.870 0.367 0.000 1.144 287 L CA -0.043 54.902 54.840 0.176 0.000 0.863 287 L CB 1.431 43.574 42.059 0.140 0.000 1.140 287 L HN 0.925 nan 8.230 nan 0.000 0.463 288 S N 3.013 118.928 115.700 0.359 0.000 2.542 288 S HA -0.177 4.294 4.470 0.000 0.000 0.287 288 S C 0.738 175.463 174.600 0.209 0.000 1.315 288 S CA 0.121 58.502 58.200 0.302 0.000 1.037 288 S CB 0.581 63.874 63.200 0.154 0.000 0.822 288 S HN 0.826 nan 8.310 nan 0.000 0.513 289 Q N 0.163 120.003 119.800 0.066 0.000 2.482 289 Q HA -0.058 4.282 4.340 0.000 0.000 0.209 289 Q C -0.407 175.655 176.000 0.103 0.000 0.961 289 Q CA 0.464 56.307 55.803 0.066 0.000 0.945 289 Q CB -0.373 28.328 28.738 -0.063 0.000 1.012 289 Q HN 0.813 nan 8.270 nan 0.000 0.515 290 D N 1.476 121.928 120.400 0.086 0.000 2.821 290 D HA -0.113 4.527 4.640 0.000 0.000 0.224 290 D C -0.864 175.506 176.300 0.116 0.000 1.071 290 D CA 0.290 54.339 54.000 0.081 0.000 1.182 290 D CB -0.994 39.837 40.800 0.052 0.000 1.161 290 D HN 0.278 nan 8.370 nan 0.000 0.449 291 Y N 0.967 121.277 120.300 0.018 0.000 2.828 291 Y HA -0.057 4.493 4.550 0.000 0.000 0.364 291 Y C 0.688 176.597 175.900 0.016 0.000 1.277 291 Y CA 0.445 58.558 58.100 0.021 0.000 1.713 291 Y CB 0.032 38.504 38.460 0.019 0.000 1.278 291 Y HN -0.054 nan 8.280 nan 0.000 0.502 292 T N 5.866 120.282 114.554 -0.230 0.000 3.258 292 T HA 0.225 4.575 4.350 0.000 0.000 0.259 292 T C 1.458 175.934 174.700 -0.374 0.000 0.963 292 T CA 0.212 62.192 62.100 -0.199 0.000 0.919 292 T CB -0.470 68.340 68.868 -0.096 0.000 1.110 292 T HN 1.030 nan 8.240 nan 0.000 0.550 293 G N 3.259 111.522 108.800 -0.896 0.000 2.896 293 G HA2 -0.415 3.546 3.960 0.000 0.000 0.412 293 G HA3 -0.415 3.546 3.960 0.000 0.000 0.412 293 G C 0.643 175.322 174.900 -0.368 0.000 0.986 293 G CA 1.045 45.595 45.100 -0.917 0.000 0.812 293 G HN 0.508 nan 8.290 nan 0.000 0.907 294 K N -0.679 119.601 120.400 -0.200 0.000 2.334 294 K HA -0.274 4.046 4.320 0.000 0.000 0.118 294 K C 1.083 177.629 176.600 -0.090 0.000 1.375 294 K CA 1.946 58.170 56.287 -0.104 0.000 0.671 294 K CB -1.072 31.377 32.500 -0.085 0.000 0.495 294 K HN 0.858 nan 8.250 nan 0.000 1.014 295 E N 1.098 121.261 120.200 -0.062 0.000 2.542 295 E HA 0.065 4.415 4.350 0.000 0.000 0.224 295 E C 0.840 177.415 176.600 -0.043 0.000 1.110 295 E CA 0.067 56.441 56.400 -0.043 0.000 1.350 295 E CB 0.265 29.950 29.700 -0.024 0.000 1.302 295 E HN 0.414 nan 8.360 nan 0.000 0.435 296 E N -0.204 119.957 120.200 -0.064 0.000 2.391 296 E HA -0.084 4.267 4.350 0.000 0.000 0.206 296 E C 1.639 178.212 176.600 -0.046 0.000 0.851 296 E CA 0.108 56.479 56.400 -0.048 0.000 1.059 296 E CB 0.403 30.072 29.700 -0.053 0.000 1.065 296 E HN 0.148 nan 8.360 nan 0.000 0.512 297 Q N 0.834 120.581 119.800 -0.087 0.000 2.119 297 Q HA -0.034 4.307 4.340 0.000 0.000 0.201 297 Q C 1.680 177.676 176.000 -0.008 0.000 0.972 297 Q CA 1.974 57.737 55.803 -0.066 0.000 0.847 297 Q CB -0.105 28.527 28.738 -0.178 0.000 0.903 297 Q HN 0.255 nan 8.270 nan 0.000 0.433 298 A N 0.329 123.140 122.820 -0.016 0.000 1.935 298 A HA -0.054 4.266 4.320 0.000 0.000 0.214 298 A C 2.117 179.708 177.584 0.010 0.000 1.178 298 A CA 1.091 53.133 52.037 0.008 0.000 0.640 298 A CB -0.549 18.454 19.000 0.004 0.000 0.825 298 A HN 0.383 nan 8.150 nan 0.000 0.447 299 R N -0.048 120.452 120.500 0.001 0.000 2.075 299 R HA -0.015 4.325 4.340 0.000 0.000 0.232 299 R C 1.733 178.043 176.300 0.016 0.000 1.126 299 R CA 1.520 57.624 56.100 0.007 0.000 0.963 299 R CB -0.370 29.930 30.300 -0.000 0.000 0.858 299 R HN 0.491 nan 8.270 nan 0.000 0.435 300 L N -0.067 121.167 121.223 0.019 0.000 2.217 300 L HA 0.020 4.360 4.340 0.000 0.000 0.211 300 L C 2.500 179.394 176.870 0.040 0.000 1.107 300 L CA 0.959 55.819 54.840 0.032 0.000 0.783 300 L CB -0.463 41.617 42.059 0.035 0.000 0.919 300 L HN 0.440 nan 8.230 nan 0.000 0.442 301 G N -0.120 108.703 108.800 0.039 0.000 2.402 301 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 301 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 301 G C 1.733 176.656 174.900 0.038 0.000 1.162 301 G CA 0.178 45.306 45.100 0.046 0.000 0.777 301 G HN 0.258 nan 8.290 nan 0.000 0.539 302 R N -0.820 119.698 120.500 0.030 0.000 2.148 302 R HA -0.009 4.331 4.340 0.000 0.000 0.227 302 R C 2.380 178.696 176.300 0.026 0.000 1.103 302 R CA 0.927 57.042 56.100 0.024 0.000 0.983 302 R CB -0.535 29.776 30.300 0.018 0.000 0.874 302 R HN 0.414 nan 8.270 nan 0.000 0.451 303 C N 0.619 119.938 119.300 0.031 0.000 2.495 303 C HA 0.137 4.597 4.460 0.000 0.000 0.275 303 C C 2.341 177.356 174.990 0.042 0.000 1.392 303 C CA -0.069 58.971 59.018 0.036 0.000 1.766 303 C CB -0.916 26.849 27.740 0.041 0.000 1.933 303 C HN 0.445 nan 8.230 nan 0.000 0.519 304 L N 0.549 121.798 121.223 0.043 0.000 2.179 304 L HA 0.020 4.361 4.340 0.000 0.000 0.208 304 L C 1.983 178.885 176.870 0.053 0.000 1.096 304 L CA 2.026 56.896 54.840 0.049 0.000 0.779 304 L CB -1.205 40.886 42.059 0.053 0.000 0.922 304 L HN 0.315 nan 8.230 nan 0.000 0.443 305 D N 0.378 120.801 120.400 0.039 0.000 2.144 305 D HA -0.170 4.470 4.640 0.000 0.000 0.200 305 D C 1.617 177.931 176.300 0.023 0.000 0.978 305 D CA 1.185 55.200 54.000 0.025 0.000 0.833 305 D CB 0.154 40.963 40.800 0.015 0.000 0.961 305 D HN 0.385 nan 8.370 nan 0.000 0.470 306 D N 0.124 120.541 120.400 0.027 0.000 2.117 306 D HA -0.104 4.536 4.640 0.000 0.000 0.197 306 D C 2.329 178.659 176.300 0.050 0.000 0.987 306 D CA 0.411 54.424 54.000 0.022 0.000 0.829 306 D CB -0.296 40.517 40.800 0.021 0.000 0.961 306 D HN 0.038 nan 8.370 nan 0.000 0.460 307 V N 0.861 120.828 119.914 0.088 0.000 2.287 307 V HA -0.281 3.839 4.120 0.000 0.000 0.248 307 V C 2.271 178.514 176.094 0.248 0.000 1.053 307 V CA 1.711 64.115 62.300 0.173 0.000 1.027 307 V CB -0.428 31.444 31.823 0.083 0.000 0.646 307 V HN 0.171 nan 8.190 nan 0.000 0.447 308 K N 0.088 120.585 120.400 0.163 0.000 2.032 308 K HA -0.136 4.184 4.320 0.000 0.000 0.209 308 K C 0.828 177.445 176.600 0.029 0.000 1.048 308 K CA 1.166 57.513 56.287 0.100 0.000 0.927 308 K CB -0.146 32.344 32.500 -0.018 0.000 0.712 308 K HN 0.594 nan 8.250 nan 0.000 0.441 309 E N 0.972 121.172 120.200 0.000 0.000 1.941 309 E HA 0.042 4.392 4.350 0.000 0.000 0.275 309 E C 0.227 176.775 176.600 -0.086 0.000 1.113 309 E CA 0.085 56.459 56.400 -0.045 0.000 0.878 309 E CB 0.966 30.639 29.700 -0.044 0.000 1.070 309 E HN 0.168 nan 8.360 nan 0.000 0.399 310 K N 2.043 122.355 120.400 -0.147 0.000 2.954 310 K HA 0.075 4.395 4.320 0.000 0.000 0.181 310 K C -0.292 175.942 176.600 -0.611 0.000 2.022 310 K CA -0.103 55.925 56.287 -0.432 0.000 1.440 310 K CB 0.374 32.517 32.500 -0.596 0.000 2.298 310 K HN 0.311 nan 8.250 nan 0.000 0.597 311 F N 3.203 123.170 119.950 0.028 0.000 2.893 311 F HA 0.251 4.778 4.527 0.000 0.000 0.340 311 F C -0.664 175.149 175.800 0.022 0.000 1.300 311 F CA 0.040 58.038 58.000 -0.004 0.000 1.227 311 F CB 0.660 39.636 39.000 -0.040 0.000 1.044 311 F HN 0.351 nan 8.300 nan 0.000 0.512 312 D N 0.000 120.438 120.400 0.063 0.000 6.856 312 D HA 0.000 4.640 4.640 0.000 0.000 0.175 312 D CA 0.000 54.002 54.000 0.004 0.000 0.868 312 D CB 0.000 40.803 40.800 0.004 0.000 0.688 312 D HN 0.000 nan 8.370 nan 0.000 0.683