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 3mtu_1_A DATA FIRST_RESID -2 DATA SEQUENCE GASXDAIKKK XQXLKLDKEN ALDRAEQAEA DKXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXDFY FGKLRNIELI CQENEGENDP VLQRIVDILY DATA SEQUENCE ATDEGFVIPD 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.900 174.900 -0.000 0.000 0.946 -2 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 -1 A N -0.130 122.690 122.820 -0.000 0.000 1.940 -1 A HA 0.215 4.535 4.320 -0.000 0.000 0.219 -1 A C 1.904 179.488 177.584 -0.000 0.000 1.176 -1 A CA 2.343 54.380 52.037 -0.000 0.000 0.631 -1 A CB -0.774 18.226 19.000 -0.000 0.000 0.814 -1 A HN 1.097 nan 8.150 nan 0.000 0.446 3 A N 1.251 124.070 122.820 -0.000 0.000 1.969 3 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 3 A C 2.196 179.780 177.584 -0.000 0.000 1.169 3 A CA 1.023 53.060 52.037 -0.000 0.000 0.635 3 A CB -0.651 18.349 19.000 -0.000 0.000 0.810 3 A HN 0.263 nan 8.150 nan 0.000 0.445 4 I N -0.480 120.090 120.570 -0.000 0.000 2.179 4 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 4 I C 2.438 178.554 176.117 -0.000 0.000 1.088 4 I CA 1.689 62.989 61.300 -0.000 0.000 1.357 4 I CB -0.310 37.690 38.000 -0.000 0.000 1.051 4 I HN 0.309 nan 8.210 nan 0.000 0.409 5 K N 0.734 121.133 120.400 -0.000 0.000 2.057 5 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 5 K C 2.164 178.764 176.600 -0.001 0.000 1.049 5 K CA 1.218 57.505 56.287 -0.001 0.000 0.931 5 K CB -0.173 32.327 32.500 -0.001 0.000 0.714 5 K HN 0.197 nan 8.250 nan 0.000 0.440 6 K N 1.672 122.072 120.400 -0.000 0.000 2.032 6 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 6 K C 1.138 177.738 176.600 -0.000 0.000 1.048 6 K CA 1.211 57.498 56.287 -0.000 0.000 0.927 6 K CB 0.063 32.562 32.500 -0.000 0.000 0.712 6 K HN -0.162 nan 8.250 nan 0.000 0.441 12 K N 0.749 121.149 120.400 -0.001 0.000 2.097 12 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 12 K C 1.866 178.465 176.600 -0.002 0.000 1.050 12 K CA 1.036 57.322 56.287 -0.001 0.000 0.938 12 K CB 0.183 32.682 32.500 -0.002 0.000 0.718 12 K HN 0.112 nan 8.250 nan 0.000 0.442 13 L N 1.980 123.202 121.223 -0.001 0.000 2.056 13 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 13 L C 1.589 178.458 176.870 -0.001 0.000 1.078 13 L CA 1.897 56.736 54.840 -0.001 0.000 0.749 13 L CB -0.918 41.141 42.059 -0.001 0.000 0.901 13 L HN 0.197 nan 8.230 nan 0.000 0.433 14 D N -0.344 120.056 120.400 -0.001 0.000 2.123 14 D HA -0.238 4.402 4.640 -0.000 0.000 0.196 14 D C 2.115 178.414 176.300 -0.001 0.000 0.992 14 D CA 1.141 55.141 54.000 -0.000 0.000 0.833 14 D CB 0.051 40.851 40.800 -0.000 0.000 0.954 14 D HN 0.303 nan 8.370 nan 0.000 0.455 15 K N 0.686 121.085 120.400 -0.001 0.000 2.002 15 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 15 K C 1.860 178.459 176.600 -0.002 0.000 1.048 15 K CA 1.045 57.331 56.287 -0.002 0.000 0.930 15 K CB 0.167 32.666 32.500 -0.002 0.000 0.714 15 K HN -0.087 nan 8.250 nan 0.000 0.438 16 E N 0.978 121.177 120.200 -0.002 0.000 2.085 16 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 16 E C 1.812 178.410 176.600 -0.003 0.000 0.994 16 E CA 1.056 57.454 56.400 -0.003 0.000 0.801 16 E CB -0.366 29.332 29.700 -0.003 0.000 0.743 16 E HN 0.376 nan 8.360 nan 0.000 0.453 17 N N 0.687 119.385 118.700 -0.002 0.000 2.188 17 N HA -0.103 4.637 4.740 -0.000 0.000 0.184 17 N C 1.685 177.195 175.510 -0.001 0.000 1.018 17 N CA 1.308 54.357 53.050 -0.002 0.000 0.858 17 N CB -0.306 38.181 38.487 -0.001 0.000 0.989 17 N HN 0.153 nan 8.380 nan 0.000 0.426 18 A N 0.983 123.802 122.820 -0.001 0.000 1.929 18 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 18 A C 2.347 179.930 177.584 -0.002 0.000 1.176 18 A CA 0.701 52.738 52.037 -0.001 0.000 0.628 18 A CB -0.599 18.401 19.000 -0.000 0.000 0.816 18 A HN 0.184 nan 8.150 nan 0.000 0.444 19 L N -0.447 120.774 121.223 -0.003 0.000 2.046 19 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 19 L C 2.081 178.947 176.870 -0.007 0.000 1.077 19 L CA 1.350 56.187 54.840 -0.005 0.000 0.747 19 L CB -0.702 41.353 42.059 -0.006 0.000 0.896 19 L HN 0.288 nan 8.230 nan 0.000 0.432 20 D N 0.109 120.505 120.400 -0.006 0.000 2.104 20 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 20 D C 2.327 178.622 176.300 -0.008 0.000 0.994 20 D CA 1.223 55.218 54.000 -0.008 0.000 0.830 20 D CB -0.134 40.662 40.800 -0.007 0.000 0.959 20 D HN 0.191 nan 8.370 nan 0.000 0.452 21 R N 0.387 120.884 120.500 -0.004 0.000 2.091 21 R HA -0.070 4.270 4.340 -0.000 0.000 0.238 21 R C 2.289 178.588 176.300 -0.003 0.000 1.136 21 R CA 1.345 57.444 56.100 -0.002 0.000 0.959 21 R CB -0.261 30.040 30.300 0.002 0.000 0.856 21 R HN 0.128 nan 8.270 nan 0.000 0.437 22 A N 1.118 123.936 122.820 -0.004 0.000 1.877 22 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 22 A C 1.921 179.498 177.584 -0.011 0.000 1.186 22 A CA 1.527 53.561 52.037 -0.006 0.000 0.620 22 A CB -0.419 18.578 19.000 -0.006 0.000 0.822 22 A HN 0.333 nan 8.150 nan 0.000 0.443 23 E N -1.130 119.062 120.200 -0.013 0.000 2.077 23 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 23 E C 2.285 178.870 176.600 -0.025 0.000 0.989 23 E CA 1.421 57.809 56.400 -0.018 0.000 0.800 23 E CB -0.123 29.567 29.700 -0.017 0.000 0.746 23 E HN 0.655 nan 8.360 nan 0.000 0.452 24 Q N 0.815 120.601 119.800 -0.023 0.000 2.046 24 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 24 Q C 1.929 177.907 176.000 -0.036 0.000 0.975 24 Q CA 1.889 57.673 55.803 -0.031 0.000 0.836 24 Q CB -0.357 28.367 28.738 -0.023 0.000 0.896 24 Q HN 0.231 nan 8.270 nan 0.000 0.428 25 A N 0.184 122.992 122.820 -0.020 0.000 1.933 25 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 25 A C 1.928 179.495 177.584 -0.028 0.000 1.175 25 A CA 1.622 53.651 52.037 -0.014 0.000 0.628 25 A CB -0.558 18.447 19.000 0.008 0.000 0.814 25 A HN 0.544 nan 8.150 nan 0.000 0.444 26 E N -0.289 119.895 120.200 -0.027 0.000 2.150 26 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 26 E C 2.218 178.793 176.600 -0.041 0.000 0.985 26 E CA 0.862 57.243 56.400 -0.031 0.000 0.814 26 E CB -0.229 29.455 29.700 -0.027 0.000 0.752 26 E HN 0.638 nan 8.360 nan 0.000 0.466 27 A N 1.433 124.223 122.820 -0.051 0.000 1.897 27 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 27 A C 1.641 179.168 177.584 -0.094 0.000 1.181 27 A CA 1.557 53.560 52.037 -0.058 0.000 0.620 27 A CB -0.261 18.699 19.000 -0.067 0.000 0.821 27 A HN 0.079 nan 8.150 nan 0.000 0.443 28 D N 0.112 120.412 120.400 -0.166 0.000 2.097 28 D HA -0.083 4.557 4.640 -0.000 0.000 0.195 28 D C 1.274 177.250 176.300 -0.539 0.000 0.989 28 D CA 1.038 54.804 54.000 -0.390 0.000 0.827 28 D CB -0.334 40.255 40.800 -0.353 0.000 0.966 28 D HN 0.537 nan 8.370 nan 0.000 0.456 216 F N 2.062 121.974 119.950 -0.063 0.000 2.095 216 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 216 F C 2.089 177.956 175.800 0.111 0.000 1.104 216 F CA 1.751 59.729 58.000 -0.036 0.000 1.232 216 F CB -0.341 38.566 39.000 -0.156 0.000 0.987 216 F HN -0.062 nan 8.300 nan 0.000 0.475 217 Y N -0.939 119.361 120.300 0.000 0.000 2.181 217 Y HA -0.200 4.350 4.550 -0.000 0.000 0.288 217 Y C 2.422 178.304 175.900 -0.032 0.000 1.146 217 Y CA 1.046 59.089 58.100 -0.095 0.000 1.164 217 Y CB -1.789 36.691 38.460 0.034 0.000 0.982 217 Y HN 0.209 nan 8.280 nan 0.000 0.515 218 F N 0.606 120.615 119.950 0.098 0.000 2.171 218 F HA -0.048 4.479 4.527 0.000 0.000 0.300 218 F C 2.356 178.160 175.800 0.007 0.000 1.090 218 F CA 1.378 59.408 58.000 0.050 0.000 1.293 218 F CB -0.655 38.375 39.000 0.051 0.000 1.013 218 F HN 0.015 nan 8.300 nan 0.000 0.486 219 G N 0.278 109.115 108.800 0.063 0.000 2.446 219 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 219 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 219 G C 1.773 176.585 174.900 -0.146 0.000 1.168 219 G CA 0.931 46.008 45.100 -0.039 0.000 0.771 219 G HN 0.337 nan 8.290 nan 0.000 0.551 220 K N -0.061 120.232 120.400 -0.178 0.000 2.057 220 K HA 0.052 4.372 4.320 -0.000 0.000 0.207 220 K C 2.533 179.020 176.600 -0.188 0.000 1.049 220 K CA 0.830 57.004 56.287 -0.188 0.000 0.931 220 K CB -0.322 32.044 32.500 -0.224 0.000 0.714 220 K HN 0.273 nan 8.250 nan 0.000 0.440 221 L N 0.663 121.755 121.223 -0.219 0.000 2.046 221 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 221 L C 2.599 179.285 176.870 -0.306 0.000 1.077 221 L CA 0.910 55.600 54.840 -0.249 0.000 0.747 221 L CB -0.334 41.583 42.059 -0.237 0.000 0.896 221 L HN 0.110 nan 8.230 nan 0.000 0.432 222 R N 0.210 120.460 120.500 -0.418 0.000 2.081 222 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 222 R C 2.019 178.209 176.300 -0.183 0.000 1.131 222 R CA 1.128 57.027 56.100 -0.334 0.000 0.960 222 R CB -1.016 29.066 30.300 -0.364 0.000 0.856 222 R HN 0.432 nan 8.270 nan 0.000 0.436 223 N N 0.840 119.447 118.700 -0.155 0.000 2.120 223 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 223 N C 1.994 177.443 175.510 -0.102 0.000 1.024 223 N CA 1.086 54.074 53.050 -0.104 0.000 0.852 223 N CB -0.243 38.191 38.487 -0.088 0.000 1.003 223 N HN 0.234 nan 8.380 nan 0.000 0.424 224 I N 1.281 121.776 120.570 -0.126 0.000 2.226 224 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 224 I C 2.457 178.498 176.117 -0.128 0.000 1.100 224 I CA 1.001 62.228 61.300 -0.122 0.000 1.374 224 I CB -0.242 37.676 38.000 -0.135 0.000 1.057 224 I HN 0.219 nan 8.210 nan 0.000 0.413 225 E N 1.189 121.300 120.200 -0.149 0.000 2.058 225 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 225 E C 2.275 178.832 176.600 -0.072 0.000 0.997 225 E CA 1.510 57.830 56.400 -0.133 0.000 0.801 225 E CB -0.082 29.548 29.700 -0.116 0.000 0.746 225 E HN 0.309 nan 8.360 nan 0.000 0.450 226 L N 0.964 122.149 121.223 -0.063 0.000 2.042 226 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 226 L C 2.228 179.075 176.870 -0.038 0.000 1.076 226 L CA 1.525 56.342 54.840 -0.038 0.000 0.749 226 L CB -0.276 41.760 42.059 -0.037 0.000 0.893 226 L HN 0.264 nan 8.230 nan 0.000 0.432 227 I N -1.854 118.685 120.570 -0.051 0.000 2.179 227 I HA -0.377 3.792 4.170 -0.000 0.000 0.242 227 I C 2.496 178.585 176.117 -0.046 0.000 1.088 227 I CA 1.320 62.592 61.300 -0.047 0.000 1.357 227 I CB -0.465 37.503 38.000 -0.053 0.000 1.051 227 I HN 0.363 nan 8.210 nan 0.000 0.409 228 C N 0.309 119.572 119.300 -0.062 0.000 2.413 228 C HA -0.198 4.262 4.460 -0.000 0.000 0.276 228 C C 2.844 177.814 174.990 -0.034 0.000 1.236 228 C CA 0.918 59.899 59.018 -0.061 0.000 1.735 228 C CB -1.183 26.498 27.740 -0.098 0.000 2.031 228 C HN 0.523 nan 8.230 nan 0.000 0.474 229 Q N 0.430 120.219 119.800 -0.020 0.000 2.096 229 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 229 Q C 2.058 178.056 176.000 -0.004 0.000 0.982 229 Q CA 1.607 57.412 55.803 0.002 0.000 0.850 229 Q CB -0.251 28.497 28.738 0.016 0.000 0.901 229 Q HN 0.700 nan 8.270 nan 0.000 0.422 230 E N 0.450 120.643 120.200 -0.012 0.000 2.171 230 E HA -0.183 4.167 4.350 -0.000 0.000 0.197 230 E C 0.739 177.331 176.600 -0.013 0.000 0.997 230 E CA 1.141 57.534 56.400 -0.012 0.000 0.810 230 E CB -0.046 29.645 29.700 -0.016 0.000 0.738 230 E HN 0.347 nan 8.360 nan 0.000 0.467 231 N N -0.093 118.597 118.700 -0.017 0.000 2.214 231 N HA 0.006 4.746 4.740 -0.000 0.000 0.214 231 N C 0.931 176.430 175.510 -0.017 0.000 1.132 231 N CA -0.099 52.940 53.050 -0.018 0.000 0.856 231 N CB 0.481 38.953 38.487 -0.025 0.000 1.020 231 N HN 0.123 nan 8.380 nan 0.000 0.509 232 E N 0.631 120.823 120.200 -0.012 0.000 2.110 232 E HA -0.132 4.217 4.350 -0.000 0.000 0.193 232 E C 1.981 178.575 176.600 -0.010 0.000 0.988 232 E CA 1.180 57.574 56.400 -0.010 0.000 0.804 232 E CB -0.085 29.615 29.700 -0.000 0.000 0.745 232 E HN 0.434 nan 8.360 nan 0.000 0.458 233 G N 0.798 109.593 108.800 -0.008 0.000 2.470 233 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 233 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 233 G C 1.257 176.151 174.900 -0.010 0.000 1.121 233 G CA 0.522 45.618 45.100 -0.008 0.000 0.766 233 G HN 0.251 nan 8.290 nan 0.000 0.553 234 E N 0.862 121.055 120.200 -0.012 0.000 2.347 234 E HA -0.083 4.267 4.350 -0.000 0.000 0.196 234 E C 0.582 177.173 176.600 -0.014 0.000 1.008 234 E CA 0.482 56.874 56.400 -0.013 0.000 0.852 234 E CB -0.377 29.314 29.700 -0.015 0.000 0.783 234 E HN 0.629 nan 8.360 nan 0.000 0.505 235 N N 2.319 121.010 118.700 -0.016 0.000 2.716 235 N HA -0.168 4.572 4.740 -0.000 0.000 0.250 235 N C -0.519 174.979 175.510 -0.020 0.000 1.033 235 N CA 0.662 53.702 53.050 -0.017 0.000 0.727 235 N CB -0.846 37.633 38.487 -0.014 0.000 0.950 235 N HN 0.166 nan 8.380 nan 0.000 0.541 236 D N 0.492 120.877 120.400 -0.024 0.000 2.371 236 D HA 0.045 4.685 4.640 -0.000 0.000 0.256 236 D C -0.976 175.305 176.300 -0.032 0.000 1.193 236 D CA -1.976 52.008 54.000 -0.026 0.000 0.881 236 D CB 1.065 41.848 40.800 -0.028 0.000 1.143 236 D HN 0.128 nan 8.370 nan 0.000 0.473 237 P HA -0.131 nan 4.420 nan 0.000 0.218 237 P C 1.596 178.871 177.300 -0.041 0.000 1.149 237 P CA 0.454 63.535 63.100 -0.032 0.000 0.817 237 P CB 0.440 32.127 31.700 -0.022 0.000 0.785 238 V N 0.373 120.265 119.914 -0.037 0.000 2.358 238 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 238 V C 2.784 178.844 176.094 -0.057 0.000 1.047 238 V CA 1.433 63.708 62.300 -0.041 0.000 1.035 238 V CB -1.188 30.615 31.823 -0.033 0.000 0.658 238 V HN 0.010 nan 8.190 nan 0.000 0.452 239 L N -0.468 120.721 121.223 -0.056 0.000 2.093 239 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 239 L C 2.728 179.545 176.870 -0.088 0.000 1.085 239 L CA 1.145 55.944 54.840 -0.069 0.000 0.755 239 L CB -0.637 41.388 42.059 -0.056 0.000 0.904 239 L HN 0.319 nan 8.230 nan 0.000 0.435 240 Q N 0.035 119.788 119.800 -0.079 0.000 2.172 240 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 240 Q C 2.288 178.201 176.000 -0.145 0.000 0.964 240 Q CA 1.141 56.887 55.803 -0.096 0.000 0.855 240 Q CB -0.217 28.479 28.738 -0.071 0.000 0.918 240 Q HN 0.476 nan 8.270 nan 0.000 0.444 241 R N 0.096 120.517 120.500 -0.131 0.000 2.081 241 R HA -0.015 4.325 4.340 -0.000 0.000 0.235 241 R C 2.382 178.574 176.300 -0.179 0.000 1.131 241 R CA 0.924 56.926 56.100 -0.163 0.000 0.960 241 R CB -0.338 29.911 30.300 -0.086 0.000 0.856 241 R HN 0.258 nan 8.270 nan 0.000 0.436 242 I N 0.337 120.822 120.570 -0.141 0.000 2.226 242 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 242 I C 2.331 178.314 176.117 -0.223 0.000 1.100 242 I CA 1.083 62.292 61.300 -0.150 0.000 1.374 242 I CB -0.282 37.643 38.000 -0.124 0.000 1.057 242 I HN -0.043 nan 8.210 nan 0.000 0.413 243 V N 0.697 120.467 119.914 -0.240 0.000 2.282 243 V HA -0.343 3.777 4.120 -0.000 0.000 0.249 243 V C 2.157 178.038 176.094 -0.355 0.000 1.057 243 V CA 2.104 64.205 62.300 -0.331 0.000 1.032 243 V CB -0.622 31.093 31.823 -0.181 0.000 0.645 243 V HN 0.433 nan 8.190 nan 0.000 0.447 244 D N -0.304 119.896 120.400 -0.332 0.000 2.144 244 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 244 D C 2.130 178.243 176.300 -0.311 0.000 0.984 244 D CA 1.112 54.826 54.000 -0.476 0.000 0.834 244 D CB -0.068 40.104 40.800 -1.047 0.000 0.955 244 D HN 0.281 nan 8.370 nan 0.000 0.465 245 I N 0.982 121.432 120.570 -0.201 0.000 2.179 245 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 245 I C 2.638 178.729 176.117 -0.044 0.000 1.088 245 I CA 0.689 61.995 61.300 0.010 0.000 1.357 245 I CB -1.135 36.860 38.000 -0.008 0.000 1.051 245 I HN 0.072 nan 8.210 nan 0.000 0.409 246 L N -0.506 120.591 121.223 -0.211 0.000 2.013 246 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 246 L C 2.243 179.029 176.870 -0.141 0.000 1.073 246 L CA 1.743 56.402 54.840 -0.302 0.000 0.753 246 L CB -0.713 40.951 42.059 -0.659 0.000 0.890 246 L HN 0.221 nan 8.230 nan 0.000 0.432 247 Y N -0.574 119.731 120.300 0.008 0.000 2.457 247 Y HA 0.366 4.916 4.550 -0.000 0.000 0.263 247 Y C 1.295 177.241 175.900 0.076 0.000 1.164 247 Y CA -0.877 57.241 58.100 0.030 0.000 1.274 247 Y CB -0.930 37.531 38.460 0.001 0.000 1.097 247 Y HN -0.004 nan 8.280 nan 0.000 0.523 248 A N 0.832 123.798 122.820 0.243 0.000 2.466 248 A HA 0.410 4.730 4.320 -0.000 0.000 0.238 248 A C 0.960 178.649 177.584 0.175 0.000 1.074 248 A CA 0.565 52.761 52.037 0.265 0.000 0.774 248 A CB -0.070 19.133 19.000 0.338 0.000 1.015 248 A HN 0.342 nan 8.150 nan 0.000 0.498 249 T N -1.804 112.831 114.554 0.135 0.000 2.841 249 T HA 0.437 4.787 4.350 -0.000 0.000 0.276 249 T C 0.286 175.021 174.700 0.058 0.000 1.003 249 T CA -0.133 62.022 62.100 0.090 0.000 0.995 249 T CB 0.761 69.674 68.868 0.075 0.000 1.260 249 T HN 0.398 nan 8.240 nan 0.000 0.581 250 D N 0.249 120.673 120.400 0.040 0.000 2.265 250 D HA -0.047 4.593 4.640 -0.000 0.000 0.208 250 D C 1.601 177.902 176.300 0.002 0.000 0.977 250 D CA 1.024 55.035 54.000 0.018 0.000 0.871 250 D CB -0.021 40.790 40.800 0.018 0.000 0.925 250 D HN 0.708 nan 8.370 nan 0.000 0.485 251 E N -0.234 119.972 120.200 0.009 0.000 2.481 251 E HA 0.277 4.627 4.350 -0.000 0.000 0.195 251 E C 1.190 177.775 176.600 -0.024 0.000 1.047 251 E CA 0.276 56.674 56.400 -0.003 0.000 0.867 251 E CB 0.416 30.123 29.700 0.012 0.000 0.858 251 E HN 0.228 nan 8.360 nan 0.000 0.513 252 G N 0.704 109.488 108.800 -0.027 0.000 2.384 252 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.204 252 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.204 252 G C -0.815 174.123 174.900 0.063 0.000 1.237 252 G CA -0.955 44.085 45.100 -0.100 0.000 1.060 252 G HN 0.040 nan 8.290 nan 0.000 0.514 253 F N 1.058 121.024 119.950 0.026 0.000 2.518 253 F HA 0.451 4.978 4.527 -0.000 0.000 0.359 253 F C 1.535 177.359 175.800 0.039 0.000 1.118 253 F CA -0.452 57.569 58.000 0.036 0.000 1.287 253 F CB 0.765 39.782 39.000 0.029 0.000 1.132 253 F HN 0.747 nan 8.300 nan 0.000 0.587 254 V N 1.524 121.592 119.914 0.257 0.000 2.607 254 V HA 0.420 4.540 4.120 -0.000 0.000 0.289 254 V C 0.471 176.637 176.094 0.120 0.000 1.053 254 V CA -1.331 61.056 62.300 0.146 0.000 0.996 254 V CB 0.660 32.545 31.823 0.102 0.000 0.995 254 V HN 0.707 nan 8.190 nan 0.000 0.476 255 I N 1.357 121.978 120.570 0.084 0.000 7.174 255 I HA -0.136 4.034 4.170 -0.000 0.000 0.126 255 I C -2.005 174.159 176.117 0.079 0.000 1.730 255 I CA -0.280 61.057 61.300 0.061 0.000 2.263 255 I CB -1.823 36.197 38.000 0.034 0.000 3.407 255 I HN 0.612 nan 8.210 nan 0.000 0.233 256 P HA 0.051 nan 4.420 nan 0.000 0.261 256 P C 0.595 177.949 177.300 0.089 0.000 1.183 256 P CA 0.615 63.798 63.100 0.138 0.000 0.761 256 P CB 0.424 32.196 31.700 0.120 0.000 0.785 257 D N 0.000 120.454 120.400 0.090 0.000 6.856 257 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 257 D CA 0.000 54.032 54.000 0.053 0.000 0.868 257 D CB 0.000 40.836 40.800 0.061 0.000 0.688 257 D HN 0.000 nan 8.370 nan 0.000 0.683