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 1utf_1_M DATA FIRST_RESID 205 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG K 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 205 T HA 0.000 nan 4.350 nan 0.000 0.000 205 T C 0.000 174.729 174.700 0.048 0.000 0.000 205 T CA 0.000 62.124 62.100 0.039 0.000 0.000 205 T CB 0.000 68.883 68.868 0.024 0.000 0.000 206 N N 1.041 119.774 118.700 0.056 0.000 2.230 206 N HA 0.325 5.065 4.740 0.000 0.000 0.202 206 N C -0.020 175.547 175.510 0.095 0.000 1.119 206 N CA -0.127 52.962 53.050 0.065 0.000 0.851 206 N CB 0.547 39.063 38.487 0.049 0.000 0.990 206 N HN 0.364 nan 8.380 nan 0.000 0.497 207 S N 0.016 115.785 115.700 0.115 0.000 2.614 207 S HA 0.050 4.520 4.470 0.000 0.000 0.265 207 S C -0.034 174.688 174.600 0.203 0.000 1.303 207 S CA -0.567 57.723 58.200 0.150 0.000 1.000 207 S CB 0.781 64.088 63.200 0.177 0.000 0.935 207 S HN 0.157 nan 8.310 nan 0.000 0.551 208 D N 0.801 121.326 120.400 0.209 0.000 2.406 208 D HA 0.220 4.860 4.640 0.000 0.000 0.234 208 D C -0.413 176.009 176.300 0.205 0.000 1.196 208 D CA 0.860 54.959 54.000 0.166 0.000 0.881 208 D CB 0.273 41.179 40.800 0.176 0.000 1.205 208 D HN 0.423 nan 8.370 nan 0.000 0.453 209 F N -1.444 118.498 119.950 -0.013 0.000 2.613 209 F HA 0.614 5.141 4.527 0.000 0.000 0.314 209 F C -1.241 174.479 175.800 -0.132 0.000 1.075 209 F CA -1.088 56.846 58.000 -0.111 0.000 0.945 209 F CB 0.884 39.841 39.000 -0.072 0.000 1.310 209 F HN -0.006 nan 8.300 nan 0.000 0.467 210 V N 2.578 122.471 119.914 -0.035 0.000 2.555 210 V HA 0.589 4.709 4.120 0.000 0.000 0.302 210 V C -0.608 175.543 176.094 0.095 0.000 1.038 210 V CA -0.919 61.335 62.300 -0.077 0.000 0.887 210 V CB 1.719 33.449 31.823 -0.156 0.000 0.991 210 V HN 0.772 nan 8.190 nan 0.000 0.434 211 V N 5.944 125.905 119.914 0.078 0.000 2.398 211 V HA 0.541 4.661 4.120 0.000 0.000 0.286 211 V C -0.434 175.693 176.094 0.055 0.000 1.026 211 V CA -0.324 62.042 62.300 0.110 0.000 0.868 211 V CB 1.457 33.370 31.823 0.151 0.000 0.982 211 V HN 0.687 nan 8.190 nan 0.000 0.443 212 I N 4.914 125.515 120.570 0.050 0.000 2.439 212 I HA 0.444 4.614 4.170 0.000 0.000 0.285 212 I C -0.211 175.941 176.117 0.058 0.000 1.021 212 I CA -0.289 61.036 61.300 0.042 0.000 1.091 212 I CB 1.712 39.718 38.000 0.010 0.000 1.242 212 I HN 0.468 nan 8.210 nan 0.000 0.439 213 K N 5.563 126.019 120.400 0.093 0.000 2.293 213 K HA 0.760 5.080 4.320 0.000 0.000 0.267 213 K C -0.367 176.272 176.600 0.065 0.000 1.010 213 K CA -0.579 55.755 56.287 0.078 0.000 0.875 213 K CB 1.325 33.881 32.500 0.093 0.000 1.106 213 K HN 0.733 nan 8.250 nan 0.000 0.450 214 A N 5.256 128.097 122.820 0.034 0.000 2.492 214 A HA 0.174 4.494 4.320 0.000 0.000 0.254 214 A C 0.566 178.163 177.584 0.021 0.000 1.091 214 A CA -0.152 51.899 52.037 0.023 0.000 0.768 214 A CB -0.067 18.938 19.000 0.007 0.000 1.028 214 A HN 0.930 nan 8.150 nan 0.000 0.498 215 L N 1.671 122.909 121.223 0.026 0.000 2.640 215 L HA 0.227 4.567 4.340 0.000 0.000 0.230 215 L C 0.818 177.693 176.870 0.009 0.000 1.123 215 L CA 0.245 55.096 54.840 0.018 0.000 0.900 215 L CB -0.462 41.617 42.059 0.033 0.000 1.146 215 L HN 0.959 nan 8.230 nan 0.000 0.484 216 E N -2.289 117.914 120.200 0.006 0.000 2.437 216 E HA 0.272 4.622 4.350 0.000 0.000 0.280 216 E C -1.529 175.069 176.600 -0.003 0.000 1.044 216 E CA -0.979 55.421 56.400 0.000 0.000 0.826 216 E CB 1.063 30.764 29.700 0.001 0.000 1.358 216 E HN -0.235 nan 8.360 nan 0.000 0.459 217 D N -0.161 120.235 120.400 -0.006 0.000 2.382 217 D HA 0.368 5.008 4.640 0.000 0.000 0.245 217 D C 0.845 177.137 176.300 -0.013 0.000 1.120 217 D CA 1.674 55.669 54.000 -0.009 0.000 0.890 217 D CB 1.185 41.980 40.800 -0.009 0.000 1.201 217 D HN 0.846 nan 8.370 nan 0.000 0.433 218 G N 0.837 109.626 108.800 -0.017 0.000 2.137 218 G HA2 -0.231 3.729 3.960 0.000 0.000 0.237 218 G HA3 -0.231 3.729 3.960 0.000 0.000 0.237 218 G C 0.285 175.166 174.900 -0.031 0.000 1.002 218 G CA -0.047 45.039 45.100 -0.024 0.000 0.702 218 G HN 0.483 nan 8.290 nan 0.000 0.515 219 V N 1.339 121.236 119.914 -0.028 0.000 2.655 219 V HA 0.238 4.358 4.120 0.000 0.000 0.300 219 V C 0.460 176.522 176.094 -0.053 0.000 1.044 219 V CA -0.221 62.059 62.300 -0.034 0.000 1.095 219 V CB 1.138 32.950 31.823 -0.020 0.000 0.952 219 V HN 0.421 nan 8.190 nan 0.000 0.485 220 N N 3.531 122.186 118.700 -0.075 0.000 2.417 220 N HA 0.375 5.115 4.740 0.000 0.000 0.274 220 N C -0.945 174.492 175.510 -0.121 0.000 0.987 220 N CA -0.360 52.623 53.050 -0.112 0.000 0.912 220 N CB 2.159 40.559 38.487 -0.144 0.000 1.177 220 N HN 0.358 nan 8.380 nan 0.000 0.490 221 V N 4.262 124.107 119.914 -0.114 0.000 2.333 221 V HA 0.414 4.534 4.120 0.000 0.000 0.274 221 V C 0.360 176.364 176.094 -0.149 0.000 1.028 221 V CA -0.538 61.700 62.300 -0.103 0.000 0.851 221 V CB 0.470 32.261 31.823 -0.054 0.000 1.000 221 V HN 0.483 nan 8.190 nan 0.000 0.456 222 I N 4.146 124.593 120.570 -0.204 0.000 2.354 222 I HA 0.556 4.727 4.170 0.000 0.000 0.292 222 I C 0.931 176.934 176.117 -0.190 0.000 0.989 222 I CA -0.277 60.841 61.300 -0.303 0.000 1.188 222 I CB 1.690 39.330 38.000 -0.600 0.000 1.342 222 I HN 0.651 nan 8.210 nan 0.000 0.457 223 G N 6.637 115.312 108.800 -0.208 0.000 2.353 223 G HA2 0.595 4.555 3.960 0.000 0.000 0.284 223 G HA3 0.595 4.555 3.960 0.000 0.000 0.284 223 G C -0.829 174.025 174.900 -0.077 0.000 1.172 223 G CA -0.367 44.635 45.100 -0.164 0.000 0.854 223 G HN 0.317 nan 8.290 nan 0.000 0.485 224 L N 1.835 123.186 121.223 0.214 0.000 2.309 224 L HA 0.374 4.714 4.340 0.000 0.000 0.282 224 L C 1.175 178.279 176.870 0.389 0.000 1.036 224 L CA -0.500 54.539 54.840 0.332 0.000 0.806 224 L CB 1.823 44.059 42.059 0.295 0.000 1.220 224 L HN 0.672 nan 8.230 nan 0.000 0.429 225 T N 0.302 115.085 114.554 0.383 0.000 2.902 225 T HA 0.154 4.504 4.350 0.000 0.000 0.301 225 T C 0.349 175.145 174.700 0.160 0.000 1.012 225 T CA -0.574 61.693 62.100 0.278 0.000 1.151 225 T CB 0.277 69.259 68.868 0.190 0.000 0.946 225 T HN 0.572 nan 8.240 nan 0.000 0.542 226 R N 1.901 122.470 120.500 0.114 0.000 2.590 226 R HA 0.493 4.833 4.340 0.000 0.000 0.274 226 R C 0.793 177.105 176.300 0.021 0.000 1.061 226 R CA 1.005 57.135 56.100 0.050 0.000 1.081 226 R CB -0.394 29.911 30.300 0.007 0.000 0.984 226 R HN 1.197 nan 8.270 nan 0.000 0.448 227 G N 1.237 110.044 108.800 0.011 0.000 2.331 227 G HA2 -0.007 3.953 3.960 0.000 0.000 0.402 227 G HA3 -0.007 3.953 3.960 0.000 0.000 0.402 227 G C 0.086 174.989 174.900 0.006 0.000 1.275 227 G CA -0.190 44.911 45.100 0.001 0.000 1.003 227 G HN 0.706 nan 8.290 nan 0.000 0.500 228 A N -0.685 122.136 122.820 0.002 0.000 2.019 228 A HA 0.300 4.620 4.320 0.000 0.000 0.219 228 A C 0.987 178.574 177.584 0.004 0.000 1.164 228 A CA 2.440 54.478 52.037 0.001 0.000 0.644 228 A CB -0.417 18.582 19.000 -0.001 0.000 0.805 228 A HN 0.708 nan 8.150 nan 0.000 0.449 229 D N -1.215 119.191 120.400 0.010 0.000 2.181 229 D HA 0.526 5.166 4.640 0.000 0.000 0.248 229 D C -0.819 175.493 176.300 0.019 0.000 1.020 229 D CA 0.244 54.249 54.000 0.009 0.000 0.891 229 D CB 1.317 42.123 40.800 0.010 0.000 1.187 229 D HN 0.004 nan 8.370 nan 0.000 0.443 230 T N 3.045 117.601 114.554 0.003 0.000 2.833 230 T HA 0.541 4.891 4.350 0.000 0.000 0.297 230 T C -0.545 174.126 174.700 -0.048 0.000 1.015 230 T CA -0.830 61.275 62.100 0.007 0.000 0.963 230 T CB 0.610 69.480 68.868 0.003 0.000 0.955 230 T HN 0.438 nan 8.240 nan 0.000 0.449 231 R N 1.264 121.752 120.500 -0.020 0.000 2.752 231 R HA 0.598 4.938 4.340 0.000 0.000 0.271 231 R C -1.639 174.682 176.300 0.034 0.000 1.026 231 R CA -0.953 55.062 56.100 -0.141 0.000 0.901 231 R CB 0.690 30.935 30.300 -0.092 0.000 1.243 231 R HN 0.213 nan 8.270 nan 0.000 0.463 232 F N 2.139 122.119 119.950 0.050 0.000 2.467 232 F HA 0.235 4.763 4.527 0.000 0.000 0.362 232 F C 1.364 177.192 175.800 0.047 0.000 1.090 232 F CA -0.407 57.596 58.000 0.006 0.000 1.202 232 F CB 0.644 39.626 39.000 -0.030 0.000 1.113 232 F HN 0.781 nan 8.300 nan 0.000 0.541 233 H N -1.041 118.189 119.070 0.267 0.000 2.885 233 H HA 0.277 4.833 4.556 0.000 0.000 0.260 233 H C -0.358 175.098 175.328 0.213 0.000 0.985 233 H CA 0.091 56.253 56.048 0.190 0.000 1.210 233 H CB 0.215 30.069 29.762 0.154 0.000 1.466 233 H HN 0.579 nan 8.280 nan 0.000 0.493 234 H N -0.178 118.735 119.070 -0.262 0.000 3.087 234 H HA 0.476 5.032 4.556 0.000 0.000 0.348 234 H C -1.645 173.579 175.328 -0.173 0.000 1.092 234 H CA -0.750 55.217 56.048 -0.135 0.000 1.285 234 H CB 2.031 31.751 29.762 -0.070 0.000 1.875 234 H HN 0.172 nan 8.280 nan 0.000 0.512 235 S N 3.668 118.949 115.700 -0.699 0.000 2.530 235 S HA 0.314 4.784 4.470 0.000 0.000 0.322 235 S C -0.905 173.301 174.600 -0.657 0.000 1.085 235 S CA -0.712 57.164 58.200 -0.539 0.000 1.096 235 S CB 0.717 63.719 63.200 -0.331 0.000 0.988 235 S HN 0.652 nan 8.310 nan 0.000 0.466 236 E N 3.735 123.704 120.200 -0.384 0.000 2.115 236 E HA 0.311 4.661 4.350 0.000 0.000 0.282 236 E C -0.553 175.988 176.600 -0.099 0.000 0.987 236 E CA -0.384 55.930 56.400 -0.144 0.000 0.797 236 E CB 0.735 30.494 29.700 0.099 0.000 1.086 236 E HN 0.555 nan 8.360 nan 0.000 0.397 237 K N 4.770 125.122 120.400 -0.080 0.000 2.258 237 K HA 0.326 4.646 4.320 0.000 0.000 0.284 237 K C -0.933 175.650 176.600 -0.028 0.000 1.051 237 K CA -0.385 55.867 56.287 -0.058 0.000 0.923 237 K CB 0.425 32.893 32.500 -0.053 0.000 1.046 237 K HN 0.554 nan 8.250 nan 0.000 0.474 238 L N 4.024 125.232 121.223 -0.026 0.000 2.333 238 L HA 0.362 4.702 4.340 0.000 0.000 0.280 238 L C -0.423 176.439 176.870 -0.013 0.000 1.004 238 L CA -1.152 53.680 54.840 -0.013 0.000 0.820 238 L CB 1.706 43.760 42.059 -0.009 0.000 1.247 238 L HN 0.644 nan 8.230 nan 0.000 0.416 239 D N 1.837 122.231 120.400 -0.009 0.000 2.387 239 D HA 0.128 4.768 4.640 0.000 0.000 0.251 239 D C 0.018 176.315 176.300 -0.005 0.000 1.141 239 D CA -0.500 53.495 54.000 -0.008 0.000 0.987 239 D CB 1.107 41.903 40.800 -0.008 0.000 1.116 239 D HN 0.284 nan 8.370 nan 0.000 0.491 240 K N 0.026 120.423 120.400 -0.005 0.000 2.466 240 K HA 0.137 4.457 4.320 0.000 0.000 0.278 240 K C 0.891 177.488 176.600 -0.005 0.000 1.048 240 K CA 0.947 57.231 56.287 -0.004 0.000 1.088 240 K CB -0.183 32.314 32.500 -0.005 0.000 0.884 240 K HN 0.636 nan 8.250 nan 0.000 0.478 241 G N 2.986 111.783 108.800 -0.004 0.000 2.213 241 G HA2 -0.244 3.716 3.960 0.000 0.000 0.236 241 G HA3 -0.244 3.716 3.960 0.000 0.000 0.236 241 G C -0.242 174.656 174.900 -0.003 0.000 0.991 241 G CA 0.020 45.116 45.100 -0.007 0.000 0.629 241 G HN 0.665 nan 8.290 nan 0.000 0.517 242 E N -0.070 120.130 120.200 0.000 0.000 2.366 242 E HA 0.504 4.854 4.350 0.000 0.000 0.266 242 E C -0.260 176.345 176.600 0.009 0.000 1.051 242 E CA -0.214 56.187 56.400 0.002 0.000 0.884 242 E CB 1.996 31.697 29.700 0.000 0.000 1.006 242 E HN 0.136 nan 8.360 nan 0.000 0.417 243 V N 3.452 123.372 119.914 0.009 0.000 2.588 243 V HA 0.274 4.394 4.120 0.000 0.000 0.304 243 V C -0.904 175.197 176.094 0.012 0.000 1.042 243 V CA -0.823 61.488 62.300 0.018 0.000 0.877 243 V CB 1.596 33.432 31.823 0.021 0.000 0.996 243 V HN 0.418 nan 8.190 nan 0.000 0.425 244 L N 6.549 127.782 121.223 0.016 0.000 2.313 244 L HA 0.698 5.038 4.340 0.000 0.000 0.283 244 L C -0.762 176.118 176.870 0.017 0.000 1.013 244 L CA 0.061 54.906 54.840 0.009 0.000 0.816 244 L CB 1.423 43.486 42.059 0.007 0.000 1.236 244 L HN 0.570 nan 8.230 nan 0.000 0.419 245 I N 5.623 126.193 120.570 0.000 0.000 2.359 245 I HA 0.679 4.849 4.170 0.000 0.000 0.284 245 I C -0.135 175.973 176.117 -0.015 0.000 1.018 245 I CA -0.104 61.201 61.300 0.009 0.000 1.173 245 I CB 1.462 39.419 38.000 -0.073 0.000 1.326 245 I HN 0.717 nan 8.210 nan 0.000 0.462 246 A N 6.078 128.909 122.820 0.018 0.000 2.343 246 A HA 0.714 5.034 4.320 0.000 0.000 0.316 246 A C -0.516 177.048 177.584 -0.034 0.000 1.104 246 A CA -0.631 51.390 52.037 -0.025 0.000 0.768 246 A CB 0.999 19.967 19.000 -0.052 0.000 1.213 246 A HN 0.659 nan 8.150 nan 0.000 0.456 247 Q N 0.541 120.329 119.800 -0.020 0.000 2.256 247 Q HA 0.476 4.816 4.340 0.000 0.000 0.232 247 Q C -1.179 174.757 176.000 -0.108 0.000 0.965 247 Q CA -0.255 55.546 55.803 -0.002 0.000 0.908 247 Q CB 0.928 29.712 28.738 0.076 0.000 1.209 247 Q HN 0.649 nan 8.270 nan 0.000 0.489 248 F N 0.820 120.827 119.950 0.096 0.000 2.429 248 F HA 0.258 4.785 4.527 0.000 0.000 0.348 248 F C 0.946 176.789 175.800 0.071 0.000 1.109 248 F CA -0.004 58.043 58.000 0.079 0.000 1.232 248 F CB 1.041 40.075 39.000 0.057 0.000 1.157 248 F HN 0.493 nan 8.300 nan 0.000 0.564 249 T N -2.026 112.688 114.554 0.267 0.000 2.778 249 T HA 0.263 4.613 4.350 0.000 0.000 0.293 249 T C 0.749 175.505 174.700 0.094 0.000 1.144 249 T CA -0.737 61.457 62.100 0.157 0.000 1.010 249 T CB 1.390 70.347 68.868 0.149 0.000 1.325 249 T HN 0.659 nan 8.240 nan 0.000 0.515 250 E N -0.287 119.926 120.200 0.022 0.000 2.171 250 E HA -0.275 4.075 4.350 0.000 0.000 0.197 250 E C 1.249 177.691 176.600 -0.262 0.000 0.997 250 E CA 1.835 58.156 56.400 -0.131 0.000 0.810 250 E CB -0.184 29.395 29.700 -0.202 0.000 0.738 250 E HN 0.773 nan 8.360 nan 0.000 0.467 251 H N -1.619 117.451 119.070 -0.001 0.000 2.639 251 H HA 0.206 4.763 4.556 0.000 0.000 0.267 251 H C -0.251 175.075 175.328 -0.003 0.000 0.958 251 H CA 0.893 56.897 56.048 -0.075 0.000 1.221 251 H CB 1.023 30.659 29.762 -0.211 0.000 1.446 251 H HN -0.092 nan 8.280 nan 0.000 0.512 252 T N -0.011 114.684 114.554 0.234 0.000 2.833 252 T HA 0.204 4.554 4.350 0.000 0.000 0.297 252 T C 0.516 175.430 174.700 0.355 0.000 1.015 252 T CA -0.433 61.884 62.100 0.362 0.000 0.963 252 T CB 1.347 70.461 68.868 0.410 0.000 0.955 252 T HN 0.277 nan 8.240 nan 0.000 0.449 253 S N 0.992 116.867 115.700 0.291 0.000 2.559 253 S HA 0.654 5.124 4.470 0.000 0.000 0.226 253 S C 0.454 175.154 174.600 0.166 0.000 1.000 253 S CA -0.343 57.965 58.200 0.180 0.000 0.948 253 S CB 0.431 63.658 63.200 0.045 0.000 0.870 253 S HN 0.885 nan 8.310 nan 0.000 0.497 254 A N 0.738 123.770 122.820 0.353 0.000 2.589 254 A HA 0.780 5.100 4.320 0.000 0.000 0.296 254 A C -1.503 176.290 177.584 0.347 0.000 1.062 254 A CA -0.731 51.527 52.037 0.369 0.000 0.686 254 A CB 1.012 20.131 19.000 0.199 0.000 1.282 254 A HN 0.372 nan 8.150 nan 0.000 0.404 255 I N 1.087 121.834 120.570 0.295 0.000 2.533 255 I HA 0.462 4.632 4.170 0.000 0.000 0.290 255 I C -0.298 175.859 176.117 0.067 0.000 1.056 255 I CA -0.474 60.895 61.300 0.115 0.000 1.057 255 I CB 2.373 40.368 38.000 -0.009 0.000 1.240 255 I HN 0.707 nan 8.210 nan 0.000 0.423 256 K N 5.351 125.746 120.400 -0.009 0.000 2.221 256 K HA 0.745 5.065 4.320 0.000 0.000 0.258 256 K C -1.623 174.927 176.600 -0.083 0.000 0.944 256 K CA -0.528 55.737 56.287 -0.037 0.000 0.823 256 K CB 1.889 34.345 32.500 -0.073 0.000 1.113 256 K HN 0.385 nan 8.250 nan 0.000 0.431 257 V N 4.688 124.569 119.914 -0.055 0.000 2.409 257 V HA 0.481 4.601 4.120 0.000 0.000 0.291 257 V C -0.375 175.685 176.094 -0.056 0.000 1.020 257 V CA -0.791 61.473 62.300 -0.059 0.000 0.848 257 V CB 1.418 33.219 31.823 -0.037 0.000 0.990 257 V HN 0.758 nan 8.190 nan 0.000 0.430 258 R N 2.636 123.094 120.500 -0.071 0.000 2.494 258 R HA 0.745 5.085 4.340 0.000 0.000 0.305 258 R C 0.238 176.512 176.300 -0.042 0.000 0.959 258 R CA 0.222 56.288 56.100 -0.057 0.000 0.864 258 R CB 1.974 32.227 30.300 -0.079 0.000 1.159 258 R HN 1.134 nan 8.270 nan 0.000 0.446 259 G N 2.067 110.852 108.800 -0.025 0.000 2.612 259 G HA2 -0.205 3.755 3.960 0.000 0.000 0.686 259 G HA3 -0.205 3.755 3.960 0.000 0.000 0.686 259 G C -1.235 173.662 174.900 -0.005 0.000 1.274 259 G CA -0.874 44.216 45.100 -0.016 0.000 0.849 259 G HN 0.539 nan 8.290 nan 0.000 0.595 260 K N 0.269 120.671 120.400 0.003 0.000 2.349 260 K HA 0.628 4.948 4.320 0.000 0.000 0.289 260 K C 0.284 176.901 176.600 0.028 0.000 1.064 260 K CA 0.364 56.661 56.287 0.016 0.000 0.947 260 K CB 0.189 32.700 32.500 0.018 0.000 1.007 260 K HN 1.686 nan 8.250 nan 0.000 0.478 261 A N 4.271 127.116 122.820 0.042 0.000 2.587 261 A HA 0.348 4.668 4.320 0.000 0.000 0.293 261 A C -2.206 175.447 177.584 0.114 0.000 1.087 261 A CA -0.746 51.331 52.037 0.067 0.000 0.692 261 A CB 0.869 19.889 19.000 0.035 0.000 1.291 261 A HN 0.723 nan 8.150 nan 0.000 0.407 262 Y N 1.139 121.438 120.300 -0.003 0.000 2.335 262 Y HA 0.694 5.244 4.550 0.000 0.000 0.339 262 Y C -0.634 175.267 175.900 0.001 0.000 0.987 262 Y CA -0.452 57.649 58.100 0.001 0.000 1.140 262 Y CB 0.891 39.353 38.460 0.002 0.000 1.173 262 Y HN 0.520 nan 8.280 nan 0.000 0.486 263 I N 6.048 126.481 120.570 -0.228 0.000 2.433 263 I HA 0.345 4.515 4.170 0.000 0.000 0.292 263 I C -0.943 175.046 176.117 -0.213 0.000 1.001 263 I CA -0.690 60.524 61.300 -0.143 0.000 1.119 263 I CB 1.848 39.787 38.000 -0.101 0.000 1.289 263 I HN 0.497 nan 8.210 nan 0.000 0.438 264 Q N 4.639 124.380 119.800 -0.099 0.000 2.333 264 Q HA 0.578 4.918 4.340 0.000 0.000 0.267 264 Q C -0.450 175.478 176.000 -0.121 0.000 1.012 264 Q CA -0.780 54.963 55.803 -0.099 0.000 0.824 264 Q CB 2.603 31.332 28.738 -0.015 0.000 1.290 264 Q HN 0.759 nan 8.270 nan 0.000 0.449 265 T N -2.343 112.120 114.554 -0.152 0.000 2.858 265 T HA 0.364 4.714 4.350 0.000 0.000 0.285 265 T C 0.717 175.259 174.700 -0.263 0.000 1.052 265 T CA -0.918 61.039 62.100 -0.238 0.000 1.009 265 T CB 1.483 70.224 68.868 -0.212 0.000 1.241 265 T HN 0.654 nan 8.240 nan 0.000 0.542 266 R N -0.568 119.705 120.500 -0.379 0.000 2.211 266 R HA -0.143 4.197 4.340 0.000 0.000 0.240 266 R C 1.267 177.459 176.300 -0.181 0.000 1.144 266 R CA 1.459 57.370 56.100 -0.315 0.000 0.992 266 R CB -0.366 29.715 30.300 -0.366 0.000 0.869 266 R HN 0.650 nan 8.270 nan 0.000 0.462 267 H N -1.469 117.564 119.070 -0.062 0.000 2.539 267 H HA 0.299 4.855 4.556 0.000 0.000 0.269 267 H C 1.053 176.353 175.328 -0.047 0.000 0.980 267 H CA 0.824 56.846 56.048 -0.044 0.000 1.152 267 H CB 0.786 30.527 29.762 -0.034 0.000 1.407 267 H HN 0.450 nan 8.280 nan 0.000 0.564 268 G N 0.106 108.918 108.800 0.021 0.000 2.318 268 G HA2 -0.089 3.871 3.960 0.000 0.000 0.367 268 G HA3 -0.089 3.871 3.960 0.000 0.000 0.367 268 G C -0.752 174.110 174.900 -0.062 0.000 1.260 268 G CA -0.449 44.644 45.100 -0.011 0.000 1.055 268 G HN 0.339 nan 8.290 nan 0.000 0.484 269 V N -1.490 118.368 119.914 -0.093 0.000 2.617 269 V HA 0.902 5.022 4.120 0.000 0.000 0.298 269 V C 0.290 176.268 176.094 -0.194 0.000 1.048 269 V CA -0.460 61.712 62.300 -0.215 0.000 0.964 269 V CB 1.372 33.029 31.823 -0.277 0.000 1.004 269 V HN 1.701 nan 8.190 nan 0.000 0.466 270 I N 1.540 121.956 120.570 -0.257 0.000 2.913 270 I HA 0.618 4.788 4.170 0.000 0.000 0.302 270 I C -0.837 175.158 176.117 -0.202 0.000 1.246 270 I CA -0.240 60.959 61.300 -0.168 0.000 1.010 270 I CB 2.518 40.467 38.000 -0.084 0.000 1.259 270 I HN 0.898 nan 8.210 nan 0.000 0.434 271 E N 3.472 123.607 120.200 -0.110 0.000 2.224 271 E HA 0.484 4.834 4.350 0.000 0.000 0.265 271 E C -1.143 175.445 176.600 -0.020 0.000 0.878 271 E CA -0.745 55.621 56.400 -0.057 0.000 0.759 271 E CB 1.759 31.463 29.700 0.005 0.000 1.164 271 E HN 0.622 nan 8.360 nan 0.000 0.414 272 S N 2.560 118.255 115.700 -0.009 0.000 2.584 272 S HA 0.376 4.846 4.470 0.000 0.000 0.273 272 S C -0.103 174.502 174.600 0.009 0.000 1.311 272 S CA -0.775 57.423 58.200 -0.003 0.000 1.034 272 S CB 1.315 64.510 63.200 -0.007 0.000 0.939 272 S HN 0.434 nan 8.310 nan 0.000 0.513 273 E N 0.376 120.580 120.200 0.006 0.000 2.248 273 E HA 0.565 4.915 4.350 0.000 0.000 0.267 273 E C 0.261 176.863 176.600 0.004 0.000 0.877 273 E CA -0.952 55.453 56.400 0.009 0.000 0.759 273 E CB 1.904 31.610 29.700 0.010 0.000 1.182 273 E HN 0.799 nan 8.360 nan 0.000 0.418 274 G N 1.936 110.738 108.800 0.004 0.000 2.580 274 G HA2 0.202 4.162 3.960 0.000 0.000 0.278 274 G HA3 0.202 4.162 3.960 0.000 0.000 0.278 274 G C -0.062 174.838 174.900 0.001 0.000 1.212 274 G CA -0.331 44.769 45.100 -0.000 0.000 0.939 274 G HN 0.293 nan 8.290 nan 0.000 0.513 275 K N 0.000 120.400 120.400 0.000 0.000 0.000 275 K HA 0.000 4.320 4.320 0.000 0.000 0.000 275 K CA 0.000 56.288 56.287 0.002 0.000 0.000 275 K CB 0.000 32.501 32.500 0.001 0.000 0.000 275 K HN 0.000 nan 8.250 nan 0.000 0.000