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 2p2c_1_H DATA FIRST_RESID 207 DATA SEQUENCE PKMRLPTRSD MICGYACLKG TAAMRNTKRG SWYIEALAQV FSERACDMHV DATA SEQUENCE ADMLVKVNAL IKDREGYAPG TEFHRCKEMS EYCSTLCRHL YLFPGHPP 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 207 P HA 0.000 nan 4.420 nan 0.000 0.216 207 P C 0.000 177.305 177.300 0.008 0.000 1.155 207 P CA 0.000 63.105 63.100 0.008 0.000 0.800 207 P CB 0.000 31.704 31.700 0.007 0.000 0.726 208 K N 0.385 120.791 120.400 0.009 0.000 2.306 208 K HA 0.437 4.758 4.320 0.000 0.000 0.200 208 K C 0.706 177.312 176.600 0.009 0.000 1.083 208 K CA 1.062 57.355 56.287 0.009 0.000 0.959 208 K CB 0.215 32.720 32.500 0.009 0.000 0.994 208 K HN 0.338 nan 8.250 nan 0.000 0.492 209 M N -1.236 118.370 119.600 0.010 0.000 2.461 209 M HA 0.465 4.946 4.480 0.000 0.000 0.253 209 M C -1.182 175.124 176.300 0.010 0.000 0.930 209 M CA -0.591 54.716 55.300 0.010 0.000 1.313 209 M CB 1.440 34.048 32.600 0.012 0.000 1.437 209 M HN -0.217 nan 8.290 nan 0.000 0.713 210 R N -0.025 120.481 120.500 0.011 0.000 2.633 210 R HA 0.677 5.017 4.340 0.000 0.000 0.255 210 R C -2.337 173.969 176.300 0.011 0.000 1.106 210 R CA -0.365 55.741 56.100 0.010 0.000 0.959 210 R CB 1.286 31.591 30.300 0.009 0.000 1.259 210 R HN 0.600 nan 8.270 nan 0.000 0.453 211 L N 3.740 124.970 121.223 0.011 0.000 2.381 211 L HA 0.634 4.974 4.340 0.000 0.000 0.268 211 L C -1.941 174.936 176.870 0.011 0.000 0.997 211 L CA -2.081 52.767 54.840 0.012 0.000 0.818 211 L CB 1.838 43.905 42.059 0.014 0.000 1.310 211 L HN 0.531 nan 8.230 nan 0.000 0.416 212 P HA 0.116 nan 4.420 nan 0.000 0.269 212 P C 0.666 177.973 177.300 0.011 0.000 1.217 212 P CA -0.271 62.835 63.100 0.010 0.000 0.783 212 P CB 0.554 32.260 31.700 0.011 0.000 0.898 213 T N -0.461 114.099 114.554 0.010 0.000 2.759 213 T HA -0.144 4.206 4.350 0.000 0.000 0.269 213 T C 0.894 175.602 174.700 0.012 0.000 1.042 213 T CA 1.303 63.409 62.100 0.010 0.000 1.140 213 T CB -0.154 68.719 68.868 0.009 0.000 0.864 213 T HN 0.378 nan 8.240 nan 0.000 0.455 214 R N 0.526 121.034 120.500 0.013 0.000 2.686 214 R HA 0.512 4.852 4.340 0.000 0.000 0.283 214 R C -1.441 174.870 176.300 0.017 0.000 0.978 214 R CA -0.309 55.801 56.100 0.016 0.000 0.897 214 R CB 1.605 31.915 30.300 0.017 0.000 1.192 214 R HN 0.333 nan 8.270 nan 0.000 0.457 215 S N 1.639 117.351 115.700 0.020 0.000 2.688 215 S HA 0.189 4.659 4.470 0.000 0.000 0.269 215 S C -1.371 173.243 174.600 0.024 0.000 1.060 215 S CA -0.521 57.691 58.200 0.021 0.000 0.844 215 S CB 1.030 64.241 63.200 0.019 0.000 1.095 215 S HN 0.813 nan 8.310 nan 0.000 0.466 216 D N 0.082 120.497 120.400 0.025 0.000 2.907 216 D HA -0.129 4.511 4.640 0.000 0.000 0.226 216 D C -0.234 176.083 176.300 0.028 0.000 1.141 216 D CA 1.357 55.372 54.000 0.026 0.000 0.779 216 D CB -1.434 39.381 40.800 0.025 0.000 1.095 216 D HN 0.655 nan 8.370 nan 0.000 0.430 217 M N 0.159 119.779 119.600 0.033 0.000 2.811 217 M HA 0.716 5.196 4.480 0.000 0.000 0.303 217 M C 0.048 176.380 176.300 0.052 0.000 1.227 217 M CA -0.863 54.459 55.300 0.037 0.000 0.874 217 M CB 2.897 35.519 32.600 0.037 0.000 1.681 217 M HN 0.099 nan 8.290 nan 0.000 0.500 218 I N 0.870 121.473 120.570 0.056 0.000 2.690 218 I HA 0.279 4.449 4.170 0.000 0.000 0.286 218 I C -2.032 174.128 176.117 0.072 0.000 1.313 218 I CA -0.348 61.005 61.300 0.089 0.000 1.070 218 I CB 1.206 39.243 38.000 0.063 0.000 1.323 218 I HN 0.813 nan 8.210 nan 0.000 0.432 219 C N 6.317 125.680 119.300 0.106 0.000 2.379 219 C HA 0.919 5.379 4.460 0.000 0.000 0.323 219 C C 0.548 175.558 174.990 0.032 0.000 1.262 219 C CA -0.018 58.995 59.018 -0.009 0.000 1.581 219 C CB 0.514 28.204 27.740 -0.084 0.000 2.221 219 C HN 0.948 nan 8.230 nan 0.000 0.497 220 G N 4.562 113.321 108.800 -0.068 0.000 2.372 220 G HA2 0.624 4.584 3.960 0.000 0.000 0.323 220 G HA3 0.624 4.584 3.960 0.000 0.000 0.323 220 G C -1.658 173.095 174.900 -0.245 0.000 1.152 220 G CA -0.119 45.032 45.100 0.086 0.000 0.906 220 G HN 0.745 nan 8.290 nan 0.000 0.460 221 Y N 0.964 121.178 120.300 -0.143 0.000 2.393 221 Y HA 0.475 5.025 4.550 0.000 0.000 0.341 221 Y C 1.178 176.611 175.900 -0.779 0.000 0.988 221 Y CA -0.379 57.517 58.100 -0.340 0.000 1.078 221 Y CB 2.474 40.828 38.460 -0.176 0.000 1.203 221 Y HN 0.618 nan 8.280 nan 0.000 0.453 222 A N 1.334 123.688 122.820 -0.776 0.000 2.014 222 A HA 0.027 4.347 4.320 0.000 0.000 0.218 222 A C 0.611 178.014 177.584 -0.303 0.000 1.163 222 A CA 1.261 52.784 52.037 -0.857 0.000 0.652 222 A CB -0.704 18.070 19.000 -0.376 0.000 0.808 222 A HN 0.782 nan 8.150 nan 0.000 0.449 223 C N -3.200 115.996 119.300 -0.174 0.000 3.171 223 C HA 0.776 5.236 4.460 0.000 0.000 0.308 223 C C 0.099 175.034 174.990 -0.090 0.000 1.334 223 C CA -1.620 57.333 59.018 -0.108 0.000 1.473 223 C CB 0.348 28.020 27.740 -0.113 0.000 1.866 223 C HN 0.347 nan 8.230 nan 0.000 0.465 224 L N 1.633 122.802 121.223 -0.090 0.000 2.482 224 L HA 0.387 4.727 4.340 0.000 0.000 0.242 224 L C 0.831 177.629 176.870 -0.120 0.000 1.210 224 L CA -0.356 54.419 54.840 -0.108 0.000 0.819 224 L CB 0.209 42.218 42.059 -0.084 0.000 1.203 224 L HN 0.762 nan 8.230 nan 0.000 0.495 225 K N 0.646 120.967 120.400 -0.131 0.000 2.412 225 K HA 0.097 4.417 4.320 0.000 0.000 0.281 225 K C 0.670 177.216 176.600 -0.090 0.000 1.027 225 K CA 0.959 57.174 56.287 -0.119 0.000 0.989 225 K CB 0.349 32.776 32.500 -0.122 0.000 0.935 225 K HN 0.773 nan 8.250 nan 0.000 0.475 226 G N 2.966 111.718 108.800 -0.080 0.000 2.417 226 G HA2 -0.338 3.623 3.960 0.000 0.000 0.233 226 G HA3 -0.338 3.623 3.960 0.000 0.000 0.233 226 G C 0.354 175.209 174.900 -0.075 0.000 1.103 226 G CA 0.704 45.762 45.100 -0.069 0.000 0.647 226 G HN 0.931 nan 8.290 nan 0.000 0.512 227 T N -0.588 113.915 114.554 -0.085 0.000 2.788 227 T HA 0.816 5.166 4.350 0.000 0.000 0.280 227 T C 0.498 175.133 174.700 -0.109 0.000 0.984 227 T CA 0.718 62.758 62.100 -0.100 0.000 0.972 227 T CB 1.914 70.720 68.868 -0.102 0.000 1.039 227 T HN 1.803 nan 8.240 nan 0.000 0.530 228 A N -0.176 122.560 122.820 -0.139 0.000 2.309 228 A HA 0.851 5.171 4.320 0.000 0.000 0.317 228 A C 1.275 178.749 177.584 -0.183 0.000 1.134 228 A CA -0.511 51.440 52.037 -0.143 0.000 0.866 228 A CB 0.623 19.534 19.000 -0.149 0.000 1.329 228 A HN 1.290 nan 8.150 nan 0.000 0.477 229 A N -1.187 121.530 122.820 -0.172 0.000 2.115 229 A HA 0.524 4.844 4.320 0.000 0.000 0.211 229 A C 0.362 177.741 177.584 -0.342 0.000 1.169 229 A CA 0.731 52.636 52.037 -0.220 0.000 0.787 229 A CB -0.627 18.295 19.000 -0.129 0.000 0.858 229 A HN 1.245 nan 8.150 nan 0.000 0.474 230 M N -0.294 119.156 119.600 -0.250 0.000 4.045 230 M HA -0.143 4.338 4.480 0.000 0.000 0.157 230 M C -0.025 176.173 176.300 -0.171 0.000 1.532 230 M CA 0.897 56.069 55.300 -0.212 0.000 1.096 230 M CB -0.923 31.404 32.600 -0.455 0.000 1.346 230 M HN 0.690 nan 8.290 nan 0.000 0.193 231 R N 1.685 122.186 120.500 0.001 0.000 2.711 231 R HA 0.824 5.165 4.340 0.000 0.000 0.284 231 R C -0.588 175.773 176.300 0.103 0.000 0.968 231 R CA -1.015 55.113 56.100 0.046 0.000 0.924 231 R CB 1.911 32.235 30.300 0.040 0.000 1.162 231 R HN 0.663 nan 8.270 nan 0.000 0.465 232 N N 1.168 119.951 118.700 0.138 0.000 2.407 232 N HA 0.043 4.783 4.740 0.000 0.000 0.277 232 N C 0.458 176.025 175.510 0.096 0.000 0.995 232 N CA -0.200 52.934 53.050 0.141 0.000 0.903 232 N CB 2.069 40.682 38.487 0.209 0.000 1.218 232 N HN 0.774 nan 8.380 nan 0.000 0.487 233 T N 1.116 115.710 114.554 0.067 0.000 2.869 233 T HA -0.135 4.215 4.350 0.000 0.000 0.270 233 T C 1.107 175.836 174.700 0.049 0.000 1.082 233 T CA 1.286 63.414 62.100 0.047 0.000 1.123 233 T CB 0.143 69.029 68.868 0.030 0.000 0.856 233 T HN 0.544 nan 8.240 nan 0.000 0.499 234 K N -0.566 119.871 120.400 0.062 0.000 2.387 234 K HA 0.273 4.594 4.320 0.000 0.000 0.197 234 K C 2.303 178.939 176.600 0.060 0.000 1.127 234 K CA -0.264 56.056 56.287 0.055 0.000 0.950 234 K CB 0.452 32.983 32.500 0.053 0.000 1.017 234 K HN 0.042 nan 8.250 nan 0.000 0.519 235 R N 0.359 120.909 120.500 0.083 0.000 2.279 235 R HA 0.218 4.558 4.340 0.000 0.000 0.195 235 R C 0.924 177.284 176.300 0.100 0.000 0.905 235 R CA 0.790 56.941 56.100 0.085 0.000 1.044 235 R CB 0.793 31.151 30.300 0.096 0.000 1.056 235 R HN 0.330 nan 8.270 nan 0.000 0.535 236 G N 0.430 109.299 108.800 0.114 0.000 2.482 236 G HA2 -0.259 3.701 3.960 0.000 0.000 0.214 236 G HA3 -0.259 3.701 3.960 0.000 0.000 0.214 236 G C -0.666 174.335 174.900 0.168 0.000 1.271 236 G CA -0.120 45.047 45.100 0.112 0.000 0.944 236 G HN 0.230 nan 8.290 nan 0.000 0.568 237 S N -0.518 115.273 115.700 0.152 0.000 2.554 237 S HA 0.503 4.973 4.470 0.000 0.000 0.278 237 S C 1.298 176.089 174.600 0.318 0.000 1.242 237 S CA 0.517 58.825 58.200 0.179 0.000 1.051 237 S CB 0.277 63.546 63.200 0.115 0.000 0.986 237 S HN 0.635 nan 8.310 nan 0.000 0.502 238 W N 3.236 124.593 121.300 0.094 0.000 2.338 238 W HA -0.106 4.554 4.660 0.000 0.000 0.304 238 W C 1.947 178.530 176.519 0.107 0.000 1.212 238 W CA 0.664 58.062 57.345 0.090 0.000 1.264 238 W CB -1.609 27.909 29.460 0.097 0.000 1.142 238 W HN 0.952 nan 8.180 nan 0.000 0.512 239 Y N 1.010 121.451 120.300 0.235 0.000 2.081 239 Y HA -0.280 4.270 4.550 0.000 0.000 0.280 239 Y C 2.352 178.295 175.900 0.071 0.000 1.163 239 Y CA 1.875 60.051 58.100 0.127 0.000 1.135 239 Y CB -0.833 37.669 38.460 0.069 0.000 0.970 239 Y HN -0.237 nan 8.280 nan 0.000 0.498 240 I N 0.421 121.024 120.570 0.054 0.000 2.208 240 I HA -0.285 3.885 4.170 0.000 0.000 0.245 240 I C 2.261 178.331 176.117 -0.079 0.000 1.097 240 I CA 1.624 62.881 61.300 -0.072 0.000 1.363 240 I CB -1.467 36.539 38.000 0.011 0.000 1.051 240 I HN 0.380 nan 8.210 nan 0.000 0.413 241 E N 1.157 121.365 120.200 0.014 0.000 2.023 241 E HA -0.216 4.135 4.350 0.000 0.000 0.196 241 E C 2.362 178.943 176.600 -0.031 0.000 1.003 241 E CA 1.578 57.981 56.400 0.006 0.000 0.809 241 E CB -0.219 29.508 29.700 0.045 0.000 0.755 241 E HN 0.484 nan 8.360 nan 0.000 0.449 242 A N 1.188 123.995 122.820 -0.021 0.000 1.917 242 A HA -0.228 4.093 4.320 0.000 0.000 0.219 242 A C 2.167 179.698 177.584 -0.089 0.000 1.182 242 A CA 1.348 53.365 52.037 -0.034 0.000 0.633 242 A CB -0.666 18.340 19.000 0.010 0.000 0.819 242 A HN 0.161 nan 8.150 nan 0.000 0.448 243 L N -0.466 120.614 121.223 -0.238 0.000 1.976 243 L HA -0.116 4.224 4.340 0.000 0.000 0.209 243 L C 2.938 179.710 176.870 -0.165 0.000 1.071 243 L CA 2.251 56.897 54.840 -0.323 0.000 0.746 243 L CB -1.029 40.665 42.059 -0.608 0.000 0.890 243 L HN 0.388 nan 8.230 nan 0.000 0.432 244 A N -1.727 121.004 122.820 -0.148 0.000 1.978 244 A HA -0.239 4.081 4.320 0.000 0.000 0.220 244 A C 2.226 179.818 177.584 0.014 0.000 1.170 244 A CA 1.589 53.587 52.037 -0.064 0.000 0.636 244 A CB -0.483 18.483 19.000 -0.057 0.000 0.810 244 A HN 0.564 nan 8.150 nan 0.000 0.448 245 Q N -0.260 119.545 119.800 0.007 0.000 1.941 245 Q HA -0.102 4.239 4.340 0.000 0.000 0.201 245 Q C 2.332 178.363 176.000 0.052 0.000 0.982 245 Q CA 1.937 57.753 55.803 0.021 0.000 0.839 245 Q CB -0.606 28.134 28.738 0.003 0.000 0.904 245 Q HN 0.424 nan 8.270 nan 0.000 0.427 246 V N 0.940 120.894 119.914 0.067 0.000 2.380 246 V HA -0.264 3.856 4.120 0.000 0.000 0.251 246 V C 2.250 178.397 176.094 0.087 0.000 1.063 246 V CA 1.743 64.084 62.300 0.069 0.000 1.055 246 V CB -0.758 31.107 31.823 0.069 0.000 0.657 246 V HN 0.200 nan 8.190 nan 0.000 0.455 247 F N 1.454 121.363 119.950 -0.069 0.000 2.084 247 F HA -0.190 4.338 4.527 0.000 0.000 0.296 247 F C 2.892 178.672 175.800 -0.034 0.000 1.111 247 F CA 1.823 59.787 58.000 -0.060 0.000 1.224 247 F CB -0.979 37.977 39.000 -0.073 0.000 0.991 247 F HN 0.267 nan 8.300 nan 0.000 0.471 248 S N -0.583 115.215 115.700 0.163 0.000 2.370 248 S HA -0.243 4.228 4.470 0.000 0.000 0.226 248 S C 1.971 176.598 174.600 0.044 0.000 1.033 248 S CA 1.543 59.794 58.200 0.085 0.000 1.011 248 S CB -0.594 62.642 63.200 0.061 0.000 0.852 248 S HN 0.357 nan 8.310 nan 0.000 0.457 249 E N 1.179 121.399 120.200 0.033 0.000 2.072 249 E HA 0.060 4.410 4.350 0.000 0.000 0.190 249 E C 1.950 178.548 176.600 -0.002 0.000 0.982 249 E CA 0.951 57.359 56.400 0.014 0.000 0.803 249 E CB 0.082 29.788 29.700 0.011 0.000 0.755 249 E HN 0.365 nan 8.360 nan 0.000 0.453 250 R N -0.776 119.707 120.500 -0.027 0.000 2.437 250 R HA 0.360 4.700 4.340 0.000 0.000 0.257 250 R C 1.568 177.818 176.300 -0.083 0.000 0.927 250 R CA 0.631 56.703 56.100 -0.047 0.000 1.078 250 R CB 0.193 30.458 30.300 -0.058 0.000 1.161 250 R HN 0.125 nan 8.270 nan 0.000 0.529 251 A N 1.247 124.001 122.820 -0.111 0.000 2.084 251 A HA -0.218 4.102 4.320 0.000 0.000 0.221 251 A C 2.359 179.918 177.584 -0.042 0.000 1.161 251 A CA 1.764 53.715 52.037 -0.143 0.000 0.653 251 A CB -0.796 18.149 19.000 -0.092 0.000 0.802 251 A HN 0.561 nan 8.150 nan 0.000 0.457 252 C N -1.035 118.264 119.300 -0.002 0.000 2.457 252 C HA 0.075 4.535 4.460 0.000 0.000 0.278 252 C C 1.573 176.583 174.990 0.034 0.000 1.309 252 C CA 1.046 60.084 59.018 0.034 0.000 1.735 252 C CB -1.087 26.673 27.740 0.033 0.000 1.992 252 C HN 0.769 nan 8.230 nan 0.000 0.493 253 D N -1.478 118.939 120.400 0.029 0.000 2.527 253 D HA 0.321 4.961 4.640 0.000 0.000 0.224 253 D C 0.008 176.384 176.300 0.127 0.000 1.217 253 D CA -0.135 53.889 54.000 0.039 0.000 0.819 253 D CB -0.179 40.633 40.800 0.019 0.000 1.061 253 D HN 0.529 nan 8.370 nan 0.000 0.515 254 M N 1.965 121.646 119.600 0.134 0.000 2.327 254 M HA 0.303 4.783 4.480 0.000 0.000 0.298 254 M C -1.328 175.022 176.300 0.082 0.000 1.065 254 M CA -0.842 54.552 55.300 0.157 0.000 0.916 254 M CB 1.737 34.335 32.600 -0.004 0.000 1.630 254 M HN 0.102 nan 8.290 nan 0.000 0.442 255 H N 3.653 122.596 119.070 -0.212 0.000 2.582 255 H HA 0.242 4.798 4.556 0.001 0.000 0.345 255 H C 0.780 175.862 175.328 -0.410 0.000 1.104 255 H CA -0.670 55.052 56.048 -0.543 0.000 1.390 255 H CB 0.323 29.460 29.762 -1.042 0.000 1.461 255 H HN 0.600 nan 8.280 nan 0.000 0.551 256 V N 2.972 122.593 119.914 -0.489 0.000 2.311 256 V HA -0.429 3.692 4.120 0.000 0.000 0.259 256 V C 2.739 178.513 176.094 -0.532 0.000 1.086 256 V CA 3.121 65.141 62.300 -0.466 0.000 1.078 256 V CB -1.444 30.238 31.823 -0.234 0.000 0.668 256 V HN 0.947 nan 8.190 nan 0.000 0.452 257 A N -1.015 121.418 122.820 -0.644 0.000 1.933 257 A HA -0.239 4.082 4.320 0.000 0.000 0.218 257 A C 2.057 179.220 177.584 -0.701 0.000 1.175 257 A CA 1.991 53.632 52.037 -0.661 0.000 0.628 257 A CB -0.470 18.296 19.000 -0.390 0.000 0.814 257 A HN 0.571 nan 8.150 nan 0.000 0.444 258 D N -0.880 118.968 120.400 -0.920 0.000 2.249 258 D HA 0.025 4.665 4.640 0.000 0.000 0.205 258 D C 2.039 178.152 176.300 -0.313 0.000 0.962 258 D CA 0.734 54.446 54.000 -0.480 0.000 0.860 258 D CB -0.145 40.464 40.800 -0.319 0.000 0.955 258 D HN 0.459 nan 8.370 nan 0.000 0.505 259 M N 0.009 119.377 119.600 -0.387 0.000 2.175 259 M HA -0.064 4.416 4.480 0.000 0.000 0.264 259 M C 2.157 178.367 176.300 -0.149 0.000 1.063 259 M CA 0.858 55.994 55.300 -0.273 0.000 1.119 259 M CB -0.101 32.213 32.600 -0.476 0.000 1.377 259 M HN -0.007 nan 8.290 nan 0.000 0.415 260 L N -0.483 120.610 121.223 -0.216 0.000 2.201 260 L HA -0.147 4.193 4.340 0.000 0.000 0.212 260 L C 2.354 179.216 176.870 -0.013 0.000 1.105 260 L CA 0.629 55.394 54.840 -0.126 0.000 0.775 260 L CB -0.628 41.170 42.059 -0.436 0.000 0.913 260 L HN 0.135 nan 8.230 nan 0.000 0.440 261 V N -0.612 119.273 119.914 -0.048 0.000 2.515 261 V HA -0.217 3.903 4.120 0.000 0.000 0.250 261 V C 2.604 178.733 176.094 0.058 0.000 1.058 261 V CA 1.374 63.722 62.300 0.080 0.000 1.064 261 V CB -0.481 31.379 31.823 0.062 0.000 0.675 261 V HN 0.345 nan 8.190 nan 0.000 0.461 262 K N 0.204 120.611 120.400 0.012 0.000 2.001 262 K HA -0.079 4.241 4.320 0.000 0.000 0.208 262 K C 2.191 178.820 176.600 0.049 0.000 1.048 262 K CA 1.167 57.465 56.287 0.020 0.000 0.932 262 K CB -0.701 31.794 32.500 -0.009 0.000 0.715 262 K HN 0.349 nan 8.250 nan 0.000 0.437 263 V N 2.388 122.338 119.914 0.060 0.000 2.380 263 V HA -0.310 3.810 4.120 0.000 0.000 0.251 263 V C 1.970 178.149 176.094 0.142 0.000 1.063 263 V CA 1.946 64.299 62.300 0.088 0.000 1.055 263 V CB -0.627 31.244 31.823 0.080 0.000 0.657 263 V HN 0.335 nan 8.190 nan 0.000 0.455 264 N N 0.416 119.211 118.700 0.159 0.000 2.043 264 N HA -0.142 4.599 4.740 0.000 0.000 0.193 264 N C 1.902 177.485 175.510 0.122 0.000 1.037 264 N CA 1.811 54.962 53.050 0.168 0.000 0.851 264 N CB -0.741 37.848 38.487 0.169 0.000 1.027 264 N HN 0.469 nan 8.380 nan 0.000 0.422 265 A N 1.022 123.896 122.820 0.090 0.000 1.892 265 A HA -0.143 4.177 4.320 0.000 0.000 0.218 265 A C 2.313 179.932 177.584 0.057 0.000 1.188 265 A CA 1.229 53.304 52.037 0.064 0.000 0.631 265 A CB -0.894 18.134 19.000 0.046 0.000 0.822 265 A HN 0.254 nan 8.150 nan 0.000 0.447 266 L N -0.503 120.754 121.223 0.057 0.000 1.994 266 L HA -0.176 4.164 4.340 0.000 0.000 0.208 266 L C 2.476 179.381 176.870 0.057 0.000 1.071 266 L CA 1.026 55.888 54.840 0.037 0.000 0.745 266 L CB -0.605 41.471 42.059 0.028 0.000 0.892 266 L HN 0.310 nan 8.230 nan 0.000 0.431 267 I N 0.409 121.054 120.570 0.125 0.000 2.335 267 I HA -0.317 3.853 4.170 0.000 0.000 0.251 267 I C 2.552 178.781 176.117 0.188 0.000 1.129 267 I CA 1.510 62.936 61.300 0.211 0.000 1.402 267 I CB -1.042 37.131 38.000 0.288 0.000 1.069 267 I HN 0.400 nan 8.210 nan 0.000 0.424 268 K N 0.913 121.390 120.400 0.128 0.000 2.097 268 K HA -0.196 4.124 4.320 0.000 0.000 0.205 268 K C 1.449 178.095 176.600 0.076 0.000 1.050 268 K CA 1.650 57.999 56.287 0.103 0.000 0.938 268 K CB 0.089 32.635 32.500 0.076 0.000 0.718 268 K HN 0.203 nan 8.250 nan 0.000 0.442 269 D N 0.354 120.780 120.400 0.043 0.000 2.234 269 D HA -0.074 4.566 4.640 0.000 0.000 0.205 269 D C 0.649 176.933 176.300 -0.026 0.000 0.962 269 D CA 0.478 54.483 54.000 0.008 0.000 0.855 269 D CB -0.117 40.677 40.800 -0.010 0.000 0.951 269 D HN 0.142 nan 8.370 nan 0.000 0.500 270 R N 1.322 121.783 120.500 -0.065 0.000 2.570 270 R HA 0.063 4.404 4.340 0.000 0.000 0.277 270 R C 0.051 176.273 176.300 -0.131 0.000 1.039 270 R CA 0.401 56.356 56.100 -0.240 0.000 1.065 270 R CB 0.492 30.458 30.300 -0.556 0.000 0.964 270 R HN -0.047 nan 8.270 nan 0.000 0.428 271 E N 1.722 121.826 120.200 -0.160 0.000 2.227 271 E HA 0.326 4.676 4.350 0.000 0.000 0.268 271 E C -0.788 175.870 176.600 0.096 0.000 0.907 271 E CA -1.036 55.386 56.400 0.036 0.000 0.786 271 E CB 1.662 31.362 29.700 0.000 0.000 1.191 271 E HN 0.820 nan 8.360 nan 0.000 0.411 272 G N 1.851 110.863 108.800 0.353 0.000 2.380 272 G HA2 0.136 4.096 3.960 0.000 0.000 0.262 272 G HA3 0.136 4.096 3.960 0.000 0.000 0.262 272 G C -1.338 173.721 174.900 0.265 0.000 1.243 272 G CA 0.102 45.488 45.100 0.476 0.000 0.865 272 G HN 0.413 nan 8.290 nan 0.000 0.513 273 Y N 2.083 122.496 120.300 0.188 0.000 2.447 273 Y HA 0.545 5.095 4.550 0.000 0.000 0.325 273 Y C -0.101 175.978 175.900 0.298 0.000 0.976 273 Y CA -1.053 57.159 58.100 0.186 0.000 1.280 273 Y CB 1.298 39.822 38.460 0.107 0.000 1.104 273 Y HN 0.758 nan 8.280 nan 0.000 0.486 274 A N 8.575 131.459 122.820 0.107 0.000 2.771 274 A HA 0.393 4.713 4.320 0.000 0.000 0.301 274 A C -3.137 174.379 177.584 -0.113 0.000 1.194 274 A CA -1.145 50.868 52.037 -0.040 0.000 0.837 274 A CB 0.435 19.489 19.000 0.090 0.000 1.438 274 A HN 0.442 nan 8.150 nan 0.000 0.436 275 P HA 0.352 nan 4.420 nan 0.000 0.271 275 P C 1.059 178.166 177.300 -0.321 0.000 1.244 275 P CA 1.687 64.366 63.100 -0.702 0.000 0.793 275 P CB 0.888 32.181 31.700 -0.679 0.000 0.984 276 G N -1.003 107.641 108.800 -0.260 0.000 2.179 276 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 276 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 276 G C 0.384 175.233 174.900 -0.085 0.000 0.977 276 G CA 0.841 45.858 45.100 -0.139 0.000 0.641 276 G HN 0.984 nan 8.290 nan 0.000 0.533 277 T N -3.892 110.627 114.554 -0.058 0.000 2.633 277 T HA 0.717 5.067 4.350 0.000 0.000 0.262 277 T C 0.564 175.334 174.700 0.116 0.000 0.920 277 T CA 0.376 62.478 62.100 0.005 0.000 1.062 277 T CB 1.698 70.527 68.868 -0.064 0.000 1.390 277 T HN 0.013 nan 8.240 nan 0.000 0.549 278 E N -0.738 119.603 120.200 0.236 0.000 2.538 278 E HA 0.253 4.604 4.350 0.000 0.000 0.207 278 E C 0.358 177.164 176.600 0.342 0.000 1.002 278 E CA -0.076 56.476 56.400 0.254 0.000 0.952 278 E CB 0.114 29.932 29.700 0.196 0.000 1.031 278 E HN 0.492 nan 8.360 nan 0.000 0.476 279 F N 0.141 120.128 119.950 0.060 0.000 2.664 279 F HA 0.085 4.613 4.527 0.000 0.000 0.296 279 F C 1.124 176.993 175.800 0.115 0.000 1.125 279 F CA 0.044 58.081 58.000 0.062 0.000 1.444 279 F CB -0.338 38.690 39.000 0.047 0.000 1.114 279 F HN 0.034 nan 8.300 nan 0.000 0.576 280 H N 1.123 120.318 119.070 0.208 0.000 3.004 280 H HA 0.212 4.769 4.556 0.001 0.000 0.316 280 H C 0.914 176.318 175.328 0.125 0.000 1.014 280 H CA 0.100 56.222 56.048 0.123 0.000 1.454 280 H CB 0.199 29.984 29.762 0.038 0.000 1.472 280 H HN 0.137 nan 8.280 nan 0.000 0.571 281 R N 1.837 122.206 120.500 -0.219 0.000 3.532 281 R HA -0.189 4.152 4.340 0.000 0.000 0.284 281 R C -0.586 175.727 176.300 0.021 0.000 1.140 281 R CA 0.673 56.701 56.100 -0.120 0.000 0.768 281 R CB -2.106 28.118 30.300 -0.127 0.000 1.252 281 R HN 0.719 nan 8.270 nan 0.000 0.454 282 C N -1.404 117.945 119.300 0.081 0.000 2.328 282 C HA 0.831 5.291 4.460 0.000 0.000 0.378 282 C C 0.246 175.311 174.990 0.125 0.000 1.249 282 C CA -1.139 57.914 59.018 0.058 0.000 2.204 282 C CB 1.893 29.622 27.740 -0.018 0.000 2.218 282 C HN 0.225 nan 8.230 nan 0.000 0.564 283 K N 0.386 120.824 120.400 0.063 0.000 2.346 283 K HA 0.742 5.062 4.320 0.000 0.000 0.238 283 K C -1.072 175.547 176.600 0.031 0.000 1.039 283 K CA -0.220 56.136 56.287 0.115 0.000 0.861 283 K CB 1.736 34.281 32.500 0.074 0.000 1.278 283 K HN 0.986 nan 8.250 nan 0.000 0.460 284 E N 0.550 120.805 120.200 0.093 0.000 2.388 284 E HA 0.421 4.771 4.350 0.000 0.000 0.280 284 E C -1.805 174.847 176.600 0.086 0.000 1.019 284 E CA -0.604 55.800 56.400 0.006 0.000 0.806 284 E CB 1.621 31.235 29.700 -0.143 0.000 1.246 284 E HN 0.297 nan 8.360 nan 0.000 0.443 285 M N 3.030 122.653 119.600 0.038 0.000 2.224 285 M HA 0.366 4.847 4.480 0.000 0.000 0.281 285 M C -1.346 174.980 176.300 0.043 0.000 1.025 285 M CA -0.405 54.931 55.300 0.060 0.000 0.954 285 M CB 1.821 34.441 32.600 0.033 0.000 1.639 285 M HN 0.515 nan 8.290 nan 0.000 0.461 286 S N 2.967 118.725 115.700 0.097 0.000 2.645 286 S HA 0.839 5.309 4.470 0.000 0.000 0.266 286 S C -0.293 174.365 174.600 0.096 0.000 1.258 286 S CA -0.517 57.732 58.200 0.083 0.000 0.990 286 S CB 1.520 64.860 63.200 0.233 0.000 0.967 286 S HN 0.835 nan 8.310 nan 0.000 0.556 287 E N -0.655 119.616 120.200 0.118 0.000 2.447 287 E HA 0.552 4.902 4.350 0.000 0.000 0.279 287 E C -2.134 174.642 176.600 0.294 0.000 1.053 287 E CA -0.929 55.548 56.400 0.127 0.000 0.840 287 E CB 1.796 31.495 29.700 -0.001 0.000 1.409 287 E HN 0.845 nan 8.360 nan 0.000 0.461 288 Y N -1.396 118.987 120.300 0.138 0.000 2.592 288 Y HA 0.683 5.233 4.550 0.000 0.000 0.334 288 Y C -1.848 174.129 175.900 0.129 0.000 1.136 288 Y CA -1.179 57.029 58.100 0.179 0.000 1.042 288 Y CB 0.959 39.498 38.460 0.133 0.000 1.325 288 Y HN 0.522 nan 8.280 nan 0.000 0.457 289 C N 3.050 122.482 119.300 0.220 0.000 2.397 289 C HA 0.843 5.303 4.460 0.000 0.000 0.325 289 C C -0.346 174.755 174.990 0.185 0.000 1.201 289 C CA -0.446 58.614 59.018 0.069 0.000 1.377 289 C CB 0.672 28.460 27.740 0.080 0.000 2.038 289 C HN 0.918 nan 8.230 nan 0.000 0.457 290 S N 1.098 116.888 115.700 0.150 0.000 2.536 290 S HA 0.748 5.219 4.470 0.000 0.000 0.298 290 S C 0.173 174.821 174.600 0.079 0.000 1.083 290 S CA -0.185 58.108 58.200 0.156 0.000 0.995 290 S CB 1.608 64.939 63.200 0.220 0.000 1.058 290 S HN 0.901 nan 8.310 nan 0.000 0.488 291 T N 1.196 115.787 114.554 0.062 0.000 3.252 291 T HA 0.369 4.720 4.350 0.000 0.000 0.286 291 T C 0.392 175.112 174.700 0.033 0.000 1.013 291 T CA -0.445 61.678 62.100 0.038 0.000 0.914 291 T CB -0.625 68.263 68.868 0.033 0.000 1.131 291 T HN 0.566 nan 8.240 nan 0.000 0.529 292 L N 0.594 121.839 121.223 0.038 0.000 2.473 292 L HA 0.264 4.605 4.340 0.000 0.000 0.268 292 L C 0.867 177.744 176.870 0.012 0.000 1.215 292 L CA -0.633 54.221 54.840 0.023 0.000 0.823 292 L CB 0.432 42.500 42.059 0.016 0.000 1.099 292 L HN 0.389 nan 8.230 nan 0.000 0.483 293 C N 1.005 120.311 119.300 0.010 0.000 3.385 293 C HA 0.366 4.826 4.460 0.000 0.000 0.288 293 C C 0.559 175.554 174.990 0.009 0.000 1.429 293 C CA -0.391 58.632 59.018 0.008 0.000 1.778 293 C CB -0.643 27.108 27.740 0.018 0.000 2.503 293 C HN 0.772 nan 8.230 nan 0.000 0.646 294 R N -0.606 119.896 120.500 0.004 0.000 2.664 294 R HA 0.295 4.635 4.340 0.000 0.000 0.266 294 R C -1.415 174.893 176.300 0.013 0.000 1.046 294 R CA -0.721 55.404 56.100 0.040 0.000 0.885 294 R CB 0.639 30.991 30.300 0.087 0.000 1.254 294 R HN 0.303 nan 8.270 nan 0.000 0.465 295 H N 1.114 120.142 119.070 -0.070 0.000 3.038 295 H HA 0.047 4.603 4.556 0.000 0.000 0.338 295 H C -0.232 174.966 175.328 -0.215 0.000 1.041 295 H CA 0.187 56.108 56.048 -0.211 0.000 1.394 295 H CB 0.414 29.885 29.762 -0.484 0.000 1.357 295 H HN 0.168 nan 8.280 nan 0.000 0.600 296 L N 4.636 125.767 121.223 -0.154 0.000 2.387 296 L HA 0.276 4.616 4.340 0.000 0.000 0.259 296 L C -1.632 175.048 176.870 -0.316 0.000 1.050 296 L CA -0.527 54.213 54.840 -0.167 0.000 0.922 296 L CB -0.546 41.450 42.059 -0.104 0.000 1.280 296 L HN 0.436 nan 8.230 nan 0.000 0.449 297 Y N 3.988 124.125 120.300 -0.272 0.000 2.313 297 Y HA 0.310 4.861 4.550 0.000 0.000 0.332 297 Y C 1.072 176.610 175.900 -0.603 0.000 1.071 297 Y CA -0.486 57.266 58.100 -0.580 0.000 1.169 297 Y CB 1.405 39.150 38.460 -1.193 0.000 1.192 297 Y HN 0.451 nan 8.280 nan 0.000 0.487 298 L N 3.473 124.552 121.223 -0.239 0.000 2.591 298 L HA 0.043 4.383 4.340 0.000 0.000 0.228 298 L C -0.073 176.805 176.870 0.013 0.000 1.133 298 L CA -0.064 54.721 54.840 -0.091 0.000 0.880 298 L CB -0.389 41.651 42.059 -0.031 0.000 1.033 298 L HN 0.637 nan 8.230 nan 0.000 0.450 299 F N 0.932 120.934 119.950 0.087 0.000 2.522 299 F HA -0.184 4.344 4.527 0.001 0.000 0.174 299 F C -1.297 174.544 175.800 0.069 0.000 1.063 299 F CA -0.919 57.107 58.000 0.042 0.000 0.813 299 F CB -1.935 37.071 39.000 0.010 0.000 0.657 299 F HN 0.190 nan 8.300 nan 0.000 0.835 300 P HA 0.143 nan 4.420 nan 0.000 0.264 300 P C 1.132 178.522 177.300 0.150 0.000 1.183 300 P CA 1.334 64.520 63.100 0.143 0.000 0.763 300 P CB 1.170 32.927 31.700 0.095 0.000 0.807 301 G N 2.085 110.957 108.800 0.121 0.000 2.435 301 G HA2 -0.307 3.653 3.960 0.000 0.000 0.245 301 G HA3 -0.307 3.653 3.960 0.000 0.000 0.245 301 G C 0.327 175.286 174.900 0.099 0.000 1.073 301 G CA 0.699 45.855 45.100 0.094 0.000 0.638 301 G HN 0.858 nan 8.290 nan 0.000 0.521 302 H N 3.987 123.086 119.070 0.048 0.000 2.848 302 H HA 0.487 5.044 4.556 0.000 0.000 0.317 302 H C -1.065 174.266 175.328 0.005 0.000 1.046 302 H CA -0.318 55.731 56.048 0.003 0.000 1.470 302 H CB 0.880 30.616 29.762 -0.045 0.000 1.483 302 H HN 0.356 nan 8.280 nan 0.000 0.548 303 P HA 0.131 nan 4.420 nan 0.000 0.272 303 P C -2.293 174.947 177.300 -0.100 0.000 1.230 303 P CA -1.082 61.904 63.100 -0.190 0.000 0.788 303 P CB 0.360 31.924 31.700 -0.228 0.000 0.949 304 P HA 0.000 nan 4.420 nan 0.000 0.216 304 P CA 0.000 63.103 63.100 0.005 0.000 0.800 304 P CB 0.000 31.709 31.700 0.015 0.000 0.726