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 1pyo_1_B 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 0.000 177.301 177.300 0.002 0.000 1.155 207 P CA 0.000 63.101 63.100 0.002 0.000 0.800 207 P CB 0.000 31.701 31.700 0.001 0.000 0.726 208 K N 1.690 122.091 120.400 0.002 0.000 2.118 208 K HA 0.710 5.030 4.320 -0.001 0.000 0.254 208 K C 0.080 176.682 176.600 0.002 0.000 0.961 208 K CA -0.939 55.349 56.287 0.002 0.000 0.876 208 K CB 1.157 33.658 32.500 0.002 0.000 1.077 208 K HN 0.247 nan 8.250 nan 0.000 0.440 209 M N 3.258 122.859 119.600 0.002 0.000 2.252 209 M HA 0.073 4.552 4.480 -0.001 0.000 0.348 209 M C -0.699 175.603 176.300 0.002 0.000 1.334 209 M CA 1.144 56.445 55.300 0.002 0.000 1.071 209 M CB 0.259 32.860 32.600 0.002 0.000 1.763 209 M HN 0.550 nan 8.290 nan 0.000 0.452 210 R N 3.782 124.283 120.500 0.002 0.000 2.923 210 R HA 0.829 5.169 4.340 -0.001 0.000 0.252 210 R C -1.180 175.122 176.300 0.003 0.000 1.130 210 R CA -1.084 55.017 56.100 0.003 0.000 1.043 210 R CB 1.304 31.605 30.300 0.003 0.000 1.205 210 R HN 0.687 nan 8.270 nan 0.000 0.495 211 L N 0.986 122.211 121.223 0.003 0.000 2.333 211 L HA 0.551 4.890 4.340 -0.001 0.000 0.269 211 L C -2.030 174.843 176.870 0.004 0.000 1.010 211 L CA -2.082 52.760 54.840 0.004 0.000 0.818 211 L CB 1.533 43.594 42.059 0.005 0.000 1.306 211 L HN 0.372 nan 8.230 nan 0.000 0.430 212 P HA 0.199 nan 4.420 nan 0.000 0.273 212 P C 0.504 177.807 177.300 0.006 0.000 1.250 212 P CA -0.435 62.668 63.100 0.005 0.000 0.793 212 P CB 0.569 32.272 31.700 0.006 0.000 1.011 213 T N -0.937 113.621 114.554 0.007 0.000 2.867 213 T HA -0.082 4.267 4.350 -0.001 0.000 0.268 213 T C 0.847 175.553 174.700 0.009 0.000 1.057 213 T CA 1.189 63.294 62.100 0.008 0.000 1.136 213 T CB -0.159 68.713 68.868 0.008 0.000 0.874 213 T HN 0.296 nan 8.240 nan 0.000 0.466 214 R N 0.921 121.428 120.500 0.011 0.000 2.575 214 R HA 0.491 4.831 4.340 -0.001 0.000 0.293 214 R C -1.366 174.942 176.300 0.013 0.000 0.983 214 R CA -0.298 55.810 56.100 0.013 0.000 0.887 214 R CB 1.410 31.720 30.300 0.016 0.000 1.184 214 R HN 0.313 nan 8.270 nan 0.000 0.445 215 S N 1.821 117.529 115.700 0.013 0.000 2.636 215 S HA 0.278 4.748 4.470 -0.001 0.000 0.268 215 S C -1.184 173.423 174.600 0.012 0.000 1.159 215 S CA -0.734 57.473 58.200 0.012 0.000 0.815 215 S CB 1.436 64.641 63.200 0.008 0.000 1.130 215 S HN 0.750 nan 8.310 nan 0.000 0.471 216 D N 0.180 120.586 120.400 0.010 0.000 2.772 216 D HA -0.134 4.506 4.640 -0.001 0.000 0.233 216 D C -0.563 175.744 176.300 0.012 0.000 1.143 216 D CA 1.276 55.280 54.000 0.006 0.000 0.700 216 D CB -1.419 39.383 40.800 0.004 0.000 1.076 216 D HN 0.664 nan 8.370 nan 0.000 0.430 217 M N 0.301 119.914 119.600 0.021 0.000 2.602 217 M HA 0.646 5.125 4.480 -0.001 0.000 0.312 217 M C -0.116 176.210 176.300 0.043 0.000 1.181 217 M CA -0.858 54.457 55.300 0.026 0.000 0.910 217 M CB 3.201 35.817 32.600 0.026 0.000 1.723 217 M HN 0.069 nan 8.290 nan 0.000 0.459 218 I N 1.121 121.716 120.570 0.042 0.000 2.569 218 I HA 0.522 4.692 4.170 -0.001 0.000 0.290 218 I C -1.807 174.341 176.117 0.051 0.000 1.088 218 I CA -0.401 60.945 61.300 0.078 0.000 1.047 218 I CB 1.552 39.586 38.000 0.058 0.000 1.237 218 I HN 0.853 nan 8.210 nan 0.000 0.421 219 C N 6.416 125.755 119.300 0.066 0.000 2.364 219 C HA 0.858 5.317 4.460 -0.001 0.000 0.324 219 C C 0.385 175.329 174.990 -0.076 0.000 1.234 219 C CA -0.181 58.785 59.018 -0.088 0.000 1.417 219 C CB 0.176 27.797 27.740 -0.200 0.000 2.101 219 C HN 0.948 nan 8.230 nan 0.000 0.466 220 G N 4.796 113.541 108.800 -0.092 0.000 2.343 220 G HA2 0.597 4.556 3.960 -0.001 0.000 0.319 220 G HA3 0.597 4.556 3.960 -0.001 0.000 0.319 220 G C -1.496 173.271 174.900 -0.222 0.000 1.126 220 G CA -0.087 45.056 45.100 0.071 0.000 0.889 220 G HN 0.751 nan 8.290 nan 0.000 0.457 221 Y N 1.018 121.247 120.300 -0.118 0.000 2.377 221 Y HA 0.460 5.009 4.550 -0.000 0.000 0.339 221 Y C 1.202 176.667 175.900 -0.725 0.000 1.011 221 Y CA -0.398 57.517 58.100 -0.309 0.000 1.093 221 Y CB 2.487 40.850 38.460 -0.162 0.000 1.201 221 Y HN 0.610 nan 8.280 nan 0.000 0.455 222 A N 1.289 123.696 122.820 -0.689 0.000 2.066 222 A HA 0.040 4.359 4.320 -0.001 0.000 0.218 222 A C 0.700 178.104 177.584 -0.301 0.000 1.157 222 A CA 1.256 52.808 52.037 -0.808 0.000 0.670 222 A CB -0.764 18.009 19.000 -0.379 0.000 0.804 222 A HN 0.808 nan 8.150 nan 0.000 0.453 223 C N -3.540 115.659 119.300 -0.169 0.000 3.323 223 C HA 0.764 5.224 4.460 -0.001 0.000 0.324 223 C C -0.377 174.554 174.990 -0.099 0.000 1.428 223 C CA -1.575 57.380 59.018 -0.105 0.000 1.368 223 C CB 0.341 28.015 27.740 -0.110 0.000 1.731 223 C HN 0.273 nan 8.230 nan 0.000 0.455 224 L N 1.708 122.877 121.223 -0.090 0.000 2.399 224 L HA 0.450 4.789 4.340 -0.001 0.000 0.265 224 L C 0.576 177.368 176.870 -0.130 0.000 1.089 224 L CA -0.473 54.298 54.840 -0.115 0.000 0.802 224 L CB 0.632 42.646 42.059 -0.076 0.000 1.180 224 L HN 0.886 nan 8.230 nan 0.000 0.454 225 K N 0.944 121.245 120.400 -0.164 0.000 2.530 225 K HA 0.003 4.323 4.320 -0.001 0.000 0.280 225 K C 0.932 177.476 176.600 -0.092 0.000 1.004 225 K CA 1.103 57.303 56.287 -0.144 0.000 1.071 225 K CB 0.048 32.462 32.500 -0.144 0.000 0.876 225 K HN 0.835 nan 8.250 nan 0.000 0.487 226 G N 2.312 111.066 108.800 -0.077 0.000 2.199 226 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.254 226 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.254 226 G C 0.111 174.985 174.900 -0.043 0.000 0.982 226 G CA 0.627 45.695 45.100 -0.052 0.000 0.632 226 G HN 0.960 nan 8.290 nan 0.000 0.529 227 T N -2.075 112.449 114.554 -0.051 0.000 2.940 227 T HA 0.876 5.226 4.350 -0.001 0.000 0.288 227 T C 0.160 174.830 174.700 -0.050 0.000 1.045 227 T CA 0.390 62.466 62.100 -0.041 0.000 1.018 227 T CB 2.185 71.028 68.868 -0.041 0.000 1.151 227 T HN 1.713 nan 8.240 nan 0.000 0.529 228 A N 0.612 123.407 122.820 -0.043 0.000 2.304 228 A HA 0.792 5.111 4.320 -0.001 0.000 0.301 228 A C 0.445 177.945 177.584 -0.140 0.000 1.132 228 A CA -0.582 51.414 52.037 -0.069 0.000 0.819 228 A CB -0.046 18.941 19.000 -0.021 0.000 1.094 228 A HN 1.427 nan 8.150 nan 0.000 0.492 229 A N 2.831 125.546 122.820 -0.175 0.000 2.306 229 A HA 0.681 5.001 4.320 -0.001 0.000 0.314 229 A C -0.019 177.336 177.584 -0.381 0.000 1.164 229 A CA -0.516 51.377 52.037 -0.240 0.000 0.822 229 A CB 0.306 19.203 19.000 -0.170 0.000 1.130 229 A HN 0.752 nan 8.150 nan 0.000 0.496 230 M N 1.713 120.936 119.600 -0.628 0.000 2.264 230 M HA 0.471 4.951 4.480 -0.001 0.000 0.352 230 M C 0.081 175.912 176.300 -0.783 0.000 1.173 230 M CA -0.065 54.659 55.300 -0.960 0.000 1.075 230 M CB 1.118 32.567 32.600 -1.918 0.000 1.621 230 M HN 0.826 nan 8.290 nan 0.000 0.457 231 R N 2.206 122.415 120.500 -0.484 0.000 2.575 231 R HA 0.371 4.711 4.340 -0.001 0.000 0.293 231 R C -1.042 175.249 176.300 -0.015 0.000 0.983 231 R CA -0.487 55.512 56.100 -0.169 0.000 0.887 231 R CB 1.570 31.796 30.300 -0.123 0.000 1.184 231 R HN 0.815 nan 8.270 nan 0.000 0.445 232 N N 2.057 120.849 118.700 0.154 0.000 2.434 232 N HA 0.008 4.747 4.740 -0.001 0.000 0.272 232 N C 0.692 176.259 175.510 0.095 0.000 1.040 232 N CA 0.124 53.281 53.050 0.178 0.000 0.956 232 N CB 1.792 40.424 38.487 0.241 0.000 1.108 232 N HN 0.779 nan 8.380 nan 0.000 0.481 233 T N 1.368 115.968 114.554 0.076 0.000 2.822 233 T HA -0.181 4.168 4.350 -0.001 0.000 0.270 233 T C 1.446 176.177 174.700 0.051 0.000 1.064 233 T CA 1.244 63.375 62.100 0.052 0.000 1.131 233 T CB 0.126 69.025 68.868 0.052 0.000 0.858 233 T HN 0.438 nan 8.240 nan 0.000 0.483 234 K N 0.523 120.961 120.400 0.063 0.000 2.367 234 K HA 0.353 4.672 4.320 -0.001 0.000 0.198 234 K C 2.271 178.897 176.600 0.043 0.000 1.132 234 K CA 0.161 56.476 56.287 0.047 0.000 0.941 234 K CB 0.242 32.769 32.500 0.045 0.000 1.052 234 K HN 0.244 nan 8.250 nan 0.000 0.507 235 R N -0.152 120.382 120.500 0.058 0.000 2.280 235 R HA 0.286 4.625 4.340 -0.001 0.000 0.195 235 R C 0.345 176.683 176.300 0.064 0.000 0.935 235 R CA 0.457 56.587 56.100 0.051 0.000 1.033 235 R CB 0.486 30.814 30.300 0.048 0.000 0.964 235 R HN 0.337 nan 8.270 nan 0.000 0.489 236 G N 0.256 109.102 108.800 0.076 0.000 2.660 236 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.215 236 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.215 236 G C -0.560 174.414 174.900 0.123 0.000 1.345 236 G CA -0.636 44.507 45.100 0.070 0.000 0.877 236 G HN 0.168 nan 8.290 nan 0.000 0.549 237 S N 0.125 115.884 115.700 0.099 0.000 2.562 237 S HA 0.265 4.735 4.470 -0.001 0.000 0.281 237 S C 1.145 175.909 174.600 0.274 0.000 1.333 237 S CA 0.399 58.678 58.200 0.131 0.000 1.052 237 S CB 0.588 63.840 63.200 0.086 0.000 0.884 237 S HN 0.529 nan 8.310 nan 0.000 0.506 238 W N 1.499 122.826 121.300 0.044 0.000 2.358 238 W HA -0.096 4.563 4.660 -0.001 0.000 0.303 238 W C 2.094 178.662 176.519 0.081 0.000 1.208 238 W CA 0.337 57.713 57.345 0.052 0.000 1.274 238 W CB -1.283 28.213 29.460 0.061 0.000 1.138 238 W HN 0.908 nan 8.180 nan 0.000 0.515 239 Y N 0.717 121.146 120.300 0.215 0.000 2.163 239 Y HA -0.203 4.347 4.550 -0.000 0.000 0.288 239 Y C 2.259 178.179 175.900 0.034 0.000 1.136 239 Y CA 1.634 59.797 58.100 0.106 0.000 1.147 239 Y CB -0.716 37.780 38.460 0.060 0.000 0.987 239 Y HN -0.267 nan 8.280 nan 0.000 0.509 240 I N 0.719 121.276 120.570 -0.023 0.000 2.252 240 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 240 I C 2.424 178.458 176.117 -0.138 0.000 1.102 240 I CA 1.709 62.915 61.300 -0.157 0.000 1.385 240 I CB -1.450 36.525 38.000 -0.042 0.000 1.064 240 I HN 0.400 nan 8.210 nan 0.000 0.414 241 E N 1.142 121.323 120.200 -0.032 0.000 2.058 241 E HA -0.224 4.126 4.350 -0.001 0.000 0.194 241 E C 2.299 178.862 176.600 -0.062 0.000 0.997 241 E CA 1.636 58.020 56.400 -0.027 0.000 0.801 241 E CB 0.067 29.780 29.700 0.023 0.000 0.746 241 E HN 0.426 nan 8.360 nan 0.000 0.450 242 A N 0.829 123.612 122.820 -0.062 0.000 1.898 242 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 242 A C 2.138 179.640 177.584 -0.137 0.000 1.181 242 A CA 1.175 53.172 52.037 -0.067 0.000 0.620 242 A CB -0.669 18.323 19.000 -0.013 0.000 0.819 242 A HN 0.377 nan 8.150 nan 0.000 0.442 243 L N -0.178 120.858 121.223 -0.311 0.000 2.012 243 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 243 L C 2.716 179.385 176.870 -0.336 0.000 1.073 243 L CA 2.243 56.800 54.840 -0.472 0.000 0.748 243 L CB -0.586 41.002 42.059 -0.785 0.000 0.891 243 L HN 0.351 nan 8.230 nan 0.000 0.431 244 A N -1.434 121.245 122.820 -0.236 0.000 1.930 244 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 244 A C 2.157 179.728 177.584 -0.023 0.000 1.175 244 A CA 1.635 53.599 52.037 -0.120 0.000 0.627 244 A CB -0.495 18.447 19.000 -0.097 0.000 0.815 244 A HN 0.650 nan 8.150 nan 0.000 0.443 245 Q N -0.522 119.263 119.800 -0.026 0.000 2.050 245 Q HA -0.109 4.231 4.340 -0.001 0.000 0.202 245 Q C 2.157 178.181 176.000 0.041 0.000 0.980 245 Q CA 1.703 57.508 55.803 0.003 0.000 0.840 245 Q CB -0.354 28.377 28.738 -0.011 0.000 0.898 245 Q HN 0.482 nan 8.270 nan 0.000 0.424 246 V N 0.192 120.148 119.914 0.070 0.000 2.307 246 V HA -0.214 3.906 4.120 -0.001 0.000 0.245 246 V C 1.917 178.122 176.094 0.186 0.000 1.045 246 V CA 1.572 63.943 62.300 0.117 0.000 1.024 246 V CB -0.540 31.374 31.823 0.151 0.000 0.651 246 V HN 0.239 nan 8.190 nan 0.000 0.449 247 F N 1.534 121.443 119.950 -0.069 0.000 2.171 247 F HA -0.169 4.358 4.527 -0.001 0.000 0.300 247 F C 2.839 178.614 175.800 -0.041 0.000 1.090 247 F CA 1.505 59.468 58.000 -0.061 0.000 1.293 247 F CB -1.113 37.846 39.000 -0.070 0.000 1.013 247 F HN 0.294 nan 8.300 nan 0.000 0.486 248 S N -0.617 115.176 115.700 0.155 0.000 2.368 248 S HA -0.207 4.262 4.470 -0.001 0.000 0.224 248 S C 1.935 176.560 174.600 0.042 0.000 1.029 248 S CA 1.445 59.692 58.200 0.077 0.000 0.988 248 S CB -0.479 62.750 63.200 0.049 0.000 0.838 248 S HN 0.321 nan 8.310 nan 0.000 0.462 249 E N 0.836 121.056 120.200 0.033 0.000 2.230 249 E HA 0.142 4.492 4.350 -0.001 0.000 0.192 249 E C 1.795 178.390 176.600 -0.008 0.000 0.987 249 E CA 0.574 56.980 56.400 0.011 0.000 0.841 249 E CB 0.151 29.855 29.700 0.007 0.000 0.783 249 E HN 0.316 nan 8.360 nan 0.000 0.481 250 R N -0.981 119.504 120.500 -0.025 0.000 2.476 250 R HA 0.368 4.708 4.340 -0.001 0.000 0.276 250 R C 1.487 177.724 176.300 -0.106 0.000 0.941 250 R CA 0.660 56.722 56.100 -0.063 0.000 1.088 250 R CB 0.159 30.412 30.300 -0.078 0.000 1.216 250 R HN 0.104 nan 8.270 nan 0.000 0.533 251 A N 1.163 123.910 122.820 -0.121 0.000 2.070 251 A HA -0.175 4.144 4.320 -0.001 0.000 0.220 251 A C 2.299 179.841 177.584 -0.069 0.000 1.159 251 A CA 1.553 53.492 52.037 -0.164 0.000 0.656 251 A CB -0.788 18.128 19.000 -0.141 0.000 0.800 251 A HN 0.535 nan 8.150 nan 0.000 0.453 252 C N -0.818 118.465 119.300 -0.028 0.000 2.419 252 C HA 0.022 4.481 4.460 -0.001 0.000 0.281 252 C C 1.263 176.252 174.990 -0.001 0.000 1.336 252 C CA 1.032 60.054 59.018 0.007 0.000 1.770 252 C CB -0.779 26.968 27.740 0.012 0.000 1.929 252 C HN 0.737 nan 8.230 nan 0.000 0.509 253 D N -1.649 118.742 120.400 -0.014 0.000 2.567 253 D HA 0.264 4.904 4.640 -0.001 0.000 0.268 253 D C -0.071 176.255 176.300 0.044 0.000 1.448 253 D CA -0.060 53.932 54.000 -0.014 0.000 0.811 253 D CB -0.687 40.095 40.800 -0.030 0.000 1.192 253 D HN 0.487 nan 8.370 nan 0.000 0.488 254 M N 0.985 120.611 119.600 0.043 0.000 2.386 254 M HA 0.339 4.819 4.480 -0.001 0.000 0.293 254 M C -1.046 175.130 176.300 -0.206 0.000 1.120 254 M CA -0.861 54.398 55.300 -0.069 0.000 0.909 254 M CB 2.467 34.953 32.600 -0.190 0.000 1.661 254 M HN 0.053 nan 8.290 nan 0.000 0.452 255 H N 0.134 118.893 119.070 -0.519 0.000 2.603 255 H HA 0.315 4.871 4.556 -0.001 0.000 0.370 255 H C 0.592 175.602 175.328 -0.530 0.000 1.225 255 H CA -0.818 54.720 56.048 -0.850 0.000 1.410 255 H CB 0.350 29.365 29.762 -1.245 0.000 1.495 255 H HN 0.381 nan 8.280 nan 0.000 0.602 256 V N 1.130 120.872 119.914 -0.288 0.000 2.332 256 V HA -0.306 3.814 4.120 -0.001 0.000 0.248 256 V C 2.577 178.537 176.094 -0.223 0.000 1.055 256 V CA 2.620 64.733 62.300 -0.312 0.000 1.038 256 V CB -1.462 30.228 31.823 -0.221 0.000 0.651 256 V HN 0.991 nan 8.190 nan 0.000 0.450 257 A N -0.403 122.348 122.820 -0.115 0.000 1.933 257 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 257 A C 1.987 179.436 177.584 -0.225 0.000 1.175 257 A CA 1.973 53.819 52.037 -0.318 0.000 0.628 257 A CB -0.566 18.378 19.000 -0.093 0.000 0.814 257 A HN 0.529 nan 8.150 nan 0.000 0.444 258 D N -0.602 119.704 120.400 -0.156 0.000 2.178 258 D HA -0.076 4.564 4.640 -0.001 0.000 0.202 258 D C 1.988 178.170 176.300 -0.197 0.000 0.974 258 D CA 1.009 54.847 54.000 -0.269 0.000 0.841 258 D CB -0.278 40.149 40.800 -0.623 0.000 0.953 258 D HN 0.462 nan 8.370 nan 0.000 0.478 259 M N -0.221 119.238 119.600 -0.235 0.000 2.175 259 M HA -0.068 4.412 4.480 -0.001 0.000 0.264 259 M C 2.033 178.343 176.300 0.017 0.000 1.063 259 M CA 0.838 56.050 55.300 -0.146 0.000 1.119 259 M CB -0.071 32.316 32.600 -0.354 0.000 1.377 259 M HN 0.018 nan 8.290 nan 0.000 0.415 260 L N -0.755 120.451 121.223 -0.029 0.000 2.201 260 L HA -0.142 4.198 4.340 -0.001 0.000 0.212 260 L C 2.293 179.242 176.870 0.132 0.000 1.105 260 L CA 0.494 55.360 54.840 0.042 0.000 0.775 260 L CB -0.552 41.392 42.059 -0.191 0.000 0.913 260 L HN 0.122 nan 8.230 nan 0.000 0.440 261 V N -0.373 119.599 119.914 0.097 0.000 2.427 261 V HA -0.210 3.910 4.120 -0.001 0.000 0.248 261 V C 2.516 178.674 176.094 0.106 0.000 1.051 261 V CA 1.408 63.806 62.300 0.162 0.000 1.048 261 V CB -0.420 31.479 31.823 0.127 0.000 0.666 261 V HN 0.379 nan 8.190 nan 0.000 0.456 262 K N -0.097 120.339 120.400 0.059 0.000 2.097 262 K HA -0.056 4.264 4.320 -0.001 0.000 0.205 262 K C 2.111 178.755 176.600 0.074 0.000 1.050 262 K CA 0.961 57.276 56.287 0.047 0.000 0.938 262 K CB -0.603 31.908 32.500 0.018 0.000 0.718 262 K HN 0.392 nan 8.250 nan 0.000 0.442 263 V N 2.435 122.411 119.914 0.103 0.000 2.358 263 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 263 V C 1.935 178.126 176.094 0.162 0.000 1.047 263 V CA 1.604 63.973 62.300 0.115 0.000 1.035 263 V CB -0.553 31.332 31.823 0.104 0.000 0.658 263 V HN 0.284 nan 8.190 nan 0.000 0.452 264 N N 0.717 119.531 118.700 0.189 0.000 2.104 264 N HA -0.164 4.575 4.740 -0.001 0.000 0.190 264 N C 1.871 177.460 175.510 0.131 0.000 1.024 264 N CA 1.786 54.946 53.050 0.183 0.000 0.853 264 N CB -0.595 38.003 38.487 0.184 0.000 1.008 264 N HN 0.498 nan 8.380 nan 0.000 0.424 265 A N 0.912 123.792 122.820 0.101 0.000 1.933 265 A HA -0.060 4.259 4.320 -0.001 0.000 0.218 265 A C 2.393 180.012 177.584 0.058 0.000 1.175 265 A CA 0.935 53.013 52.037 0.069 0.000 0.628 265 A CB -0.695 18.335 19.000 0.049 0.000 0.814 265 A HN 0.236 nan 8.150 nan 0.000 0.444 266 L N -0.395 120.865 121.223 0.061 0.000 2.056 266 L HA -0.161 4.179 4.340 -0.001 0.000 0.207 266 L C 2.381 179.283 176.870 0.053 0.000 1.078 266 L CA 0.762 55.625 54.840 0.037 0.000 0.749 266 L CB -0.436 41.642 42.059 0.032 0.000 0.901 266 L HN 0.311 nan 8.230 nan 0.000 0.433 267 I N 0.207 120.851 120.570 0.122 0.000 2.252 267 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 267 I C 2.526 178.739 176.117 0.159 0.000 1.102 267 I CA 1.401 62.816 61.300 0.191 0.000 1.385 267 I CB -0.995 37.169 38.000 0.273 0.000 1.064 267 I HN 0.336 nan 8.210 nan 0.000 0.414 268 K N 0.890 121.361 120.400 0.118 0.000 2.152 268 K HA -0.252 4.068 4.320 -0.001 0.000 0.206 268 K C 1.472 178.108 176.600 0.061 0.000 1.048 268 K CA 1.983 58.327 56.287 0.093 0.000 0.933 268 K CB -0.080 32.464 32.500 0.073 0.000 0.721 268 K HN 0.144 nan 8.250 nan 0.000 0.447 269 D N -0.043 120.375 120.400 0.030 0.000 2.340 269 D HA -0.010 4.629 4.640 -0.001 0.000 0.220 269 D C 0.137 176.400 176.300 -0.062 0.000 1.039 269 D CA 0.079 54.073 54.000 -0.009 0.000 0.866 269 D CB 0.325 41.115 40.800 -0.016 0.000 0.913 269 D HN 0.058 nan 8.370 nan 0.000 0.523 270 R N 0.437 120.879 120.500 -0.096 0.000 2.536 270 R HA 0.348 4.687 4.340 -0.001 0.000 0.279 270 R C -0.583 175.568 176.300 -0.249 0.000 1.001 270 R CA -0.472 55.452 56.100 -0.294 0.000 1.027 270 R CB 0.932 30.854 30.300 -0.630 0.000 1.096 270 R HN 0.160 nan 8.270 nan 0.000 0.502 271 E N 0.993 121.011 120.200 -0.304 0.000 2.367 271 E HA 0.428 4.778 4.350 -0.001 0.000 0.273 271 E C -0.738 175.873 176.600 0.018 0.000 0.903 271 E CA -1.255 55.127 56.400 -0.030 0.000 0.764 271 E CB 1.427 31.129 29.700 0.003 0.000 1.252 271 E HN 0.645 nan 8.360 nan 0.000 0.446 272 G N 0.724 109.738 108.800 0.356 0.000 2.483 272 G HA2 0.220 4.180 3.960 -0.001 0.000 0.248 272 G HA3 0.220 4.180 3.960 -0.001 0.000 0.248 272 G C -1.505 173.540 174.900 0.242 0.000 1.248 272 G CA -0.225 45.142 45.100 0.446 0.000 0.838 272 G HN 0.450 nan 8.290 nan 0.000 0.566 273 Y N 1.107 121.530 120.300 0.205 0.000 2.363 273 Y HA 0.533 5.083 4.550 -0.001 0.000 0.325 273 Y C -0.015 176.078 175.900 0.322 0.000 0.984 273 Y CA -0.998 57.243 58.100 0.235 0.000 1.248 273 Y CB 1.399 39.953 38.460 0.156 0.000 1.116 273 Y HN 0.797 nan 8.280 nan 0.000 0.470 274 A N 7.727 130.561 122.820 0.023 0.000 3.134 274 A HA 0.318 4.638 4.320 -0.001 0.000 0.237 274 A C -3.125 174.406 177.584 -0.088 0.000 1.233 274 A CA -0.955 51.053 52.037 -0.048 0.000 1.112 274 A CB -0.183 18.935 19.000 0.196 0.000 1.365 274 A HN 0.442 nan 8.150 nan 0.000 0.796 275 P HA 0.213 nan 4.420 nan 0.000 0.263 275 P C 1.121 178.278 177.300 -0.237 0.000 1.175 275 P CA 2.297 65.068 63.100 -0.548 0.000 0.761 275 P CB 0.694 32.039 31.700 -0.591 0.000 0.794 276 G N 0.586 109.279 108.800 -0.179 0.000 2.176 276 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.253 276 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.253 276 G C 0.236 175.095 174.900 -0.068 0.000 0.979 276 G CA 0.445 45.485 45.100 -0.100 0.000 0.641 276 G HN 0.895 nan 8.290 nan 0.000 0.530 277 T N -0.890 113.632 114.554 -0.054 0.000 2.887 277 T HA 0.536 4.886 4.350 -0.001 0.000 0.292 277 T C 1.308 175.925 174.700 -0.139 0.000 1.087 277 T CA 0.551 62.600 62.100 -0.085 0.000 1.009 277 T CB 1.321 70.181 68.868 -0.013 0.000 1.203 277 T HN 0.441 nan 8.240 nan 0.000 0.518 278 E N 0.924 120.913 120.200 -0.353 0.000 2.515 278 E HA -0.045 4.305 4.350 -0.001 0.000 0.201 278 E C 0.306 176.676 176.600 -0.382 0.000 1.071 278 E CA 1.177 57.339 56.400 -0.397 0.000 0.880 278 E CB -0.290 29.089 29.700 -0.534 0.000 0.828 278 E HN 0.562 nan 8.360 nan 0.000 0.540 279 F N 0.322 120.299 119.950 0.044 0.000 2.749 279 F HA 0.206 4.733 4.527 -0.001 0.000 0.300 279 F C 0.789 176.649 175.800 0.100 0.000 1.103 279 F CA -0.441 57.593 58.000 0.056 0.000 1.342 279 F CB -0.469 38.557 39.000 0.043 0.000 1.098 279 F HN 0.070 nan 8.300 nan 0.000 0.586 280 H N 1.926 121.069 119.070 0.122 0.000 2.929 280 H HA 0.217 4.773 4.556 -0.001 0.000 0.317 280 H C 0.878 176.274 175.328 0.114 0.000 1.031 280 H CA 0.049 56.150 56.048 0.088 0.000 1.466 280 H CB 0.203 29.968 29.762 0.005 0.000 1.482 280 H HN 0.144 nan 8.280 nan 0.000 0.561 281 R N 0.870 121.192 120.500 -0.295 0.000 4.000 281 R HA -0.235 4.105 4.340 -0.001 0.000 0.362 281 R C 0.421 176.754 176.300 0.055 0.000 1.183 281 R CA 0.828 56.847 56.100 -0.136 0.000 1.011 281 R CB -2.799 27.418 30.300 -0.138 0.000 1.501 281 R HN 0.667 nan 8.270 nan 0.000 0.553 282 C N 0.327 119.716 119.300 0.148 0.000 2.705 282 C HA 0.558 5.017 4.460 -0.001 0.000 0.365 282 C C 0.738 175.885 174.990 0.262 0.000 1.353 282 C CA -0.697 58.434 59.018 0.187 0.000 2.339 282 C CB 1.024 28.906 27.740 0.237 0.000 2.576 282 C HN 0.180 nan 8.230 nan 0.000 0.716 283 K N 0.972 121.494 120.400 0.203 0.000 2.378 283 K HA 0.703 5.022 4.320 -0.001 0.000 0.244 283 K C -0.833 175.856 176.600 0.149 0.000 1.039 283 K CA -0.195 56.239 56.287 0.245 0.000 0.863 283 K CB 1.885 34.481 32.500 0.159 0.000 1.326 283 K HN 1.008 nan 8.250 nan 0.000 0.460 284 E N -0.163 120.151 120.200 0.191 0.000 2.423 284 E HA 0.550 4.900 4.350 -0.001 0.000 0.280 284 E C -1.566 175.109 176.600 0.124 0.000 1.030 284 E CA -0.873 55.571 56.400 0.072 0.000 0.812 284 E CB 1.894 31.548 29.700 -0.076 0.000 1.313 284 E HN 0.276 nan 8.360 nan 0.000 0.456 285 M N 2.420 122.060 119.600 0.067 0.000 2.326 285 M HA 0.391 4.871 4.480 -0.001 0.000 0.292 285 M C -1.397 174.934 176.300 0.052 0.000 1.081 285 M CA -0.366 54.982 55.300 0.081 0.000 0.919 285 M CB 2.178 34.811 32.600 0.056 0.000 1.634 285 M HN 0.689 nan 8.290 nan 0.000 0.451 286 S N 2.910 118.666 115.700 0.093 0.000 2.693 286 S HA 0.940 5.409 4.470 -0.001 0.000 0.276 286 S C -0.591 174.066 174.600 0.094 0.000 1.192 286 S CA -0.530 57.702 58.200 0.053 0.000 0.994 286 S CB 1.183 64.473 63.200 0.150 0.000 1.012 286 S HN 0.784 nan 8.310 nan 0.000 0.550 287 E N -0.721 119.549 120.200 0.117 0.000 2.437 287 E HA 0.607 4.956 4.350 -0.001 0.000 0.280 287 E C -1.808 174.964 176.600 0.287 0.000 1.044 287 E CA -1.191 55.295 56.400 0.144 0.000 0.826 287 E CB 1.049 30.771 29.700 0.035 0.000 1.358 287 E HN 0.841 nan 8.360 nan 0.000 0.459 288 Y N -1.331 119.067 120.300 0.164 0.000 2.562 288 Y HA 0.804 5.354 4.550 -0.000 0.000 0.345 288 Y C -1.377 174.617 175.900 0.158 0.000 1.045 288 Y CA -1.255 56.952 58.100 0.179 0.000 1.028 288 Y CB 1.452 39.998 38.460 0.144 0.000 1.297 288 Y HN 0.711 nan 8.280 nan 0.000 0.463 289 C N 1.925 121.381 119.300 0.260 0.000 2.507 289 C HA 0.845 5.304 4.460 -0.001 0.000 0.319 289 C C -0.425 174.699 174.990 0.222 0.000 1.208 289 C CA -0.581 58.518 59.018 0.135 0.000 1.619 289 C CB 1.347 29.189 27.740 0.171 0.000 2.230 289 C HN 0.839 nan 8.230 nan 0.000 0.492 290 S N 0.420 116.215 115.700 0.159 0.000 2.571 290 S HA 0.630 5.099 4.470 -0.001 0.000 0.284 290 S C 0.224 174.879 174.600 0.091 0.000 1.128 290 S CA -0.265 58.038 58.200 0.172 0.000 0.970 290 S CB 1.115 64.479 63.200 0.272 0.000 1.039 290 S HN 0.900 nan 8.310 nan 0.000 0.485 291 T N 2.727 117.322 114.554 0.068 0.000 3.215 291 T HA 0.395 4.744 4.350 -0.001 0.000 0.271 291 T C 0.453 175.167 174.700 0.024 0.000 1.012 291 T CA -0.365 61.758 62.100 0.038 0.000 0.899 291 T CB -0.556 68.331 68.868 0.031 0.000 1.089 291 T HN 0.491 nan 8.240 nan 0.000 0.552 292 L N 0.456 121.694 121.223 0.026 0.000 2.452 292 L HA 0.277 4.616 4.340 -0.001 0.000 0.267 292 L C 0.897 177.752 176.870 -0.026 0.000 1.188 292 L CA -0.713 54.123 54.840 -0.008 0.000 0.821 292 L CB 0.504 42.547 42.059 -0.027 0.000 1.102 292 L HN 0.375 nan 8.230 nan 0.000 0.470 293 C N 0.905 120.178 119.300 -0.045 0.000 3.336 293 C HA 0.329 4.788 4.460 -0.001 0.000 0.291 293 C C 0.795 175.726 174.990 -0.099 0.000 1.363 293 C CA -0.328 58.656 59.018 -0.057 0.000 1.737 293 C CB -0.509 27.210 27.740 -0.035 0.000 2.274 293 C HN 0.776 nan 8.230 nan 0.000 0.663 294 R N -0.446 119.977 120.500 -0.128 0.000 2.752 294 R HA 0.338 4.678 4.340 -0.001 0.000 0.271 294 R C -1.240 174.916 176.300 -0.241 0.000 1.026 294 R CA -0.802 55.180 56.100 -0.198 0.000 0.901 294 R CB 0.516 30.754 30.300 -0.102 0.000 1.243 294 R HN 0.257 nan 8.270 nan 0.000 0.463 295 H N 1.095 120.032 119.070 -0.222 0.000 2.897 295 H HA 0.082 4.638 4.556 -0.001 0.000 0.347 295 H C -0.358 174.743 175.328 -0.379 0.000 1.068 295 H CA 0.026 55.787 56.048 -0.479 0.000 1.426 295 H CB 0.734 30.277 29.762 -0.363 0.000 1.410 295 H HN 0.133 nan 8.280 nan 0.000 0.597 296 L N 5.288 126.283 121.223 -0.380 0.000 2.335 296 L HA 0.237 4.577 4.340 -0.001 0.000 0.268 296 L C -1.542 175.076 176.870 -0.420 0.000 1.037 296 L CA -0.536 54.138 54.840 -0.276 0.000 0.895 296 L CB -0.395 41.548 42.059 -0.193 0.000 1.266 296 L HN 0.332 nan 8.230 nan 0.000 0.439 297 Y N 4.095 124.192 120.300 -0.338 0.000 2.342 297 Y HA 0.357 4.907 4.550 -0.000 0.000 0.334 297 Y C 1.016 176.505 175.900 -0.684 0.000 1.067 297 Y CA -0.524 57.185 58.100 -0.651 0.000 1.128 297 Y CB 1.700 39.407 38.460 -1.255 0.000 1.200 297 Y HN 0.471 nan 8.280 nan 0.000 0.464 298 L N 2.624 123.660 121.223 -0.311 0.000 2.509 298 L HA 0.058 4.397 4.340 -0.001 0.000 0.222 298 L C -0.172 176.714 176.870 0.027 0.000 1.123 298 L CA 0.044 54.808 54.840 -0.126 0.000 0.856 298 L CB -0.183 41.829 42.059 -0.078 0.000 0.985 298 L HN 0.637 nan 8.230 nan 0.000 0.456 299 F N 0.210 120.208 119.950 0.080 0.000 2.829 299 F HA -0.168 4.359 4.527 -0.001 0.000 0.237 299 F C -1.570 174.271 175.800 0.068 0.000 1.017 299 F CA -0.911 57.119 58.000 0.050 0.000 0.882 299 F CB -2.088 36.939 39.000 0.045 0.000 0.795 299 F HN 0.171 nan 8.300 nan 0.000 0.848 300 P HA 0.256 nan 4.420 nan 0.000 0.268 300 P C 1.030 178.413 177.300 0.139 0.000 1.204 300 P CA 1.161 64.341 63.100 0.133 0.000 0.768 300 P CB 1.233 32.980 31.700 0.078 0.000 0.842 301 G N 0.914 109.780 108.800 0.110 0.000 2.168 301 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.257 301 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.257 301 G C 0.153 175.111 174.900 0.096 0.000 0.997 301 G CA 0.243 45.392 45.100 0.082 0.000 0.708 301 G HN 0.957 nan 8.290 nan 0.000 0.520 302 H N 0.586 119.683 119.070 0.045 0.000 2.658 302 H HA 0.529 5.085 4.556 -0.001 0.000 0.337 302 H C -2.215 173.110 175.328 -0.005 0.000 1.009 302 H CA -1.295 54.757 56.048 0.007 0.000 1.231 302 H CB 1.942 31.694 29.762 -0.017 0.000 1.508 302 H HN 0.167 nan 8.280 nan 0.000 0.517 303 P HA 0.227 nan 4.420 nan 0.000 0.274 303 P C -2.183 174.974 177.300 -0.237 0.000 1.246 303 P CA -0.986 61.746 63.100 -0.614 0.000 0.795 303 P CB 0.367 31.801 31.700 -0.443 0.000 1.006 304 P HA 0.000 nan 4.420 nan 0.000 0.216 304 P CA 0.000 63.053 63.100 -0.078 0.000 0.800 304 P CB 0.000 31.666 31.700 -0.057 0.000 0.726