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 2cjr_1_C DATA FIRST_RESID 253 DATA SEQUENCE AEASKKPRQK RTATKQYNVT QAFGRRGPEQ TQGNFGDQDL IRQGTDYKHW DATA SEQUENCE PQIAQFAPSA SAFFGMSRIG MEVTPSGTWL TYHGAIKLDD KDPQFKDNVI DATA SEQUENCE LLNKHIDAYK TFP 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 253 A HA 0.000 nan 4.320 nan 0.000 0.244 253 A C 0.000 177.446 177.584 -0.230 0.000 1.274 253 A CA 0.000 51.965 52.037 -0.119 0.000 0.836 253 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 254 E N 0.585 120.657 120.200 -0.213 0.000 2.877 254 E HA 0.375 4.726 4.350 0.001 0.000 0.230 254 E C 0.339 176.770 176.600 -0.283 0.000 1.126 254 E CA 0.815 57.057 56.400 -0.263 0.000 0.946 254 E CB -1.004 28.606 29.700 -0.150 0.000 0.965 254 E HN 2.109 nan 8.360 nan 0.000 0.529 255 A N 1.826 124.370 122.820 -0.460 0.000 2.568 255 A HA 0.440 4.760 4.320 0.001 0.000 0.287 255 A C 1.541 178.892 177.584 -0.388 0.000 0.967 255 A CA 0.618 52.445 52.037 -0.350 0.000 1.004 255 A CB -0.073 18.738 19.000 -0.314 0.000 1.233 255 A HN 1.048 nan 8.150 nan 0.000 0.513 256 S N -1.159 114.304 115.700 -0.395 0.000 2.575 256 S HA 0.157 4.627 4.470 0.001 0.000 0.215 256 S C 1.685 176.247 174.600 -0.064 0.000 0.966 256 S CA 0.769 58.885 58.200 -0.140 0.000 0.911 256 S CB -0.025 63.148 63.200 -0.045 0.000 0.780 256 S HN 0.637 nan 8.310 nan 0.000 0.514 257 K N 1.955 122.300 120.400 -0.093 0.000 2.360 257 K HA 0.071 4.392 4.320 0.001 0.000 0.201 257 K C 0.955 177.539 176.600 -0.027 0.000 1.046 257 K CA 0.876 57.132 56.287 -0.052 0.000 0.945 257 K CB -0.723 31.742 32.500 -0.059 0.000 0.750 257 K HN 0.553 nan 8.250 nan 0.000 0.464 258 K N 1.116 121.502 120.400 -0.024 0.000 2.355 258 K HA 0.123 4.443 4.320 0.001 0.000 0.270 258 K C -2.501 174.116 176.600 0.029 0.000 1.003 258 K CA -1.834 54.458 56.287 0.008 0.000 0.957 258 K CB 0.625 33.139 32.500 0.022 0.000 0.939 258 K HN 0.074 nan 8.250 nan 0.000 0.482 259 P HA 0.018 nan 4.420 nan 0.000 0.268 259 P C 0.409 177.762 177.300 0.089 0.000 1.205 259 P CA -0.003 63.126 63.100 0.049 0.000 0.771 259 P CB 0.569 32.293 31.700 0.040 0.000 0.858 260 R N 3.573 124.139 120.500 0.111 0.000 2.134 260 R HA -0.273 4.068 4.340 0.001 0.000 0.248 260 R C 1.872 178.341 176.300 0.281 0.000 1.143 260 R CA 1.983 58.198 56.100 0.191 0.000 0.957 260 R CB -0.407 30.024 30.300 0.218 0.000 0.867 260 R HN 0.560 nan 8.270 nan 0.000 0.441 261 Q N -0.223 119.685 119.800 0.181 0.000 2.500 261 Q HA -0.121 4.219 4.340 0.001 0.000 0.213 261 Q C 0.580 176.634 176.000 0.090 0.000 0.974 261 Q CA 1.111 56.983 55.803 0.114 0.000 0.918 261 Q CB 0.284 29.034 28.738 0.021 0.000 0.980 261 Q HN 0.210 nan 8.270 nan 0.000 0.505 262 K N 0.802 121.272 120.400 0.116 0.000 2.354 262 K HA 0.217 4.538 4.320 0.001 0.000 0.194 262 K C 0.503 177.194 176.600 0.151 0.000 1.045 262 K CA 0.037 56.382 56.287 0.096 0.000 1.026 262 K CB 0.420 32.956 32.500 0.061 0.000 0.866 262 K HN 0.198 nan 8.250 nan 0.000 0.530 263 R N 0.858 121.487 120.500 0.214 0.000 2.811 263 R HA 0.097 4.438 4.340 0.001 0.000 0.265 263 R C -0.183 176.284 176.300 0.279 0.000 1.026 263 R CA 0.724 56.940 56.100 0.192 0.000 1.142 263 R CB 0.234 30.572 30.300 0.064 0.000 1.027 263 R HN -0.162 nan 8.270 nan 0.000 0.465 264 T N 1.020 115.682 114.554 0.180 0.000 2.881 264 T HA 0.433 4.783 4.350 0.001 0.000 0.291 264 T C -0.673 174.074 174.700 0.077 0.000 0.990 264 T CA -0.680 61.510 62.100 0.151 0.000 0.976 264 T CB 1.749 70.677 68.868 0.100 0.000 0.970 264 T HN 0.673 nan 8.240 nan 0.000 0.438 265 A N 3.170 126.006 122.820 0.027 0.000 2.354 265 A HA 0.825 5.146 4.320 0.001 0.000 0.269 265 A C 0.677 178.191 177.584 -0.116 0.000 1.109 265 A CA -0.390 51.588 52.037 -0.098 0.000 0.800 265 A CB 0.219 19.174 19.000 -0.075 0.000 1.045 265 A HN 0.929 nan 8.150 nan 0.000 0.489 266 T N -1.315 113.198 114.554 -0.069 0.000 2.754 266 T HA 0.384 4.735 4.350 0.001 0.000 0.296 266 T C 0.855 175.539 174.700 -0.026 0.000 1.205 266 T CA -0.505 61.564 62.100 -0.052 0.000 1.009 266 T CB 1.066 69.929 68.868 -0.008 0.000 1.368 266 T HN 0.445 nan 8.240 nan 0.000 0.509 267 K N 0.167 120.561 120.400 -0.011 0.000 2.127 267 K HA -0.179 4.142 4.320 0.001 0.000 0.208 267 K C 1.382 177.992 176.600 0.016 0.000 1.047 267 K CA 1.956 58.244 56.287 0.003 0.000 0.927 267 K CB -0.443 32.064 32.500 0.011 0.000 0.716 267 K HN 0.657 nan 8.250 nan 0.000 0.450 268 Q N -1.473 118.348 119.800 0.035 0.000 2.360 268 Q HA 0.069 4.410 4.340 0.001 0.000 0.202 268 Q C -0.735 175.345 176.000 0.134 0.000 0.915 268 Q CA 0.129 55.965 55.803 0.055 0.000 0.943 268 Q CB 0.333 29.092 28.738 0.035 0.000 1.064 268 Q HN 0.269 nan 8.270 nan 0.000 0.511 269 Y N 1.042 121.303 120.300 -0.065 0.000 2.462 269 Y HA 0.187 4.738 4.550 0.001 0.000 0.316 269 Y C -1.201 174.635 175.900 -0.107 0.000 1.163 269 Y CA -1.843 56.203 58.100 -0.091 0.000 1.421 269 Y CB -0.414 37.984 38.460 -0.103 0.000 1.149 269 Y HN 0.133 nan 8.280 nan 0.000 0.513 270 N N 0.189 118.763 118.700 -0.210 0.000 2.328 270 N HA 0.205 4.946 4.740 0.001 0.000 0.277 270 N C 0.752 176.092 175.510 -0.284 0.000 1.286 270 N CA 0.030 52.963 53.050 -0.195 0.000 0.949 270 N CB 0.175 38.605 38.487 -0.095 0.000 1.136 270 N HN 0.101 nan 8.380 nan 0.000 0.550 271 V N -0.900 118.938 119.914 -0.127 0.000 2.453 271 V HA -0.180 3.941 4.120 0.001 0.000 0.247 271 V C 2.119 178.181 176.094 -0.053 0.000 1.048 271 V CA 2.013 64.308 62.300 -0.009 0.000 1.049 271 V CB -1.172 30.717 31.823 0.111 0.000 0.672 271 V HN 0.792 nan 8.190 nan 0.000 0.457 272 T N -0.373 114.138 114.554 -0.070 0.000 2.684 272 T HA -0.261 4.089 4.350 0.001 0.000 0.267 272 T C 1.926 176.540 174.700 -0.144 0.000 1.036 272 T CA 1.802 63.864 62.100 -0.063 0.000 1.148 272 T CB -0.222 68.627 68.868 -0.031 0.000 0.863 272 T HN 0.552 nan 8.240 nan 0.000 0.436 273 Q N 0.595 120.241 119.800 -0.256 0.000 1.975 273 Q HA -0.088 4.252 4.340 0.001 0.000 0.205 273 Q C 2.780 178.459 176.000 -0.535 0.000 0.990 273 Q CA 1.622 57.218 55.803 -0.345 0.000 0.845 273 Q CB -0.392 28.096 28.738 -0.417 0.000 0.913 273 Q HN 0.546 nan 8.270 nan 0.000 0.420 274 A N -0.084 122.116 122.820 -1.033 0.000 1.902 274 A HA -0.117 4.203 4.320 0.001 0.000 0.217 274 A C 1.366 178.419 177.584 -0.886 0.000 1.181 274 A CA 1.362 52.637 52.037 -1.271 0.000 0.623 274 A CB -0.300 17.592 19.000 -1.847 0.000 0.818 274 A HN 0.424 nan 8.150 nan 0.000 0.443 275 F N -1.913 117.954 119.950 -0.138 0.000 2.856 275 F HA 0.451 4.979 4.527 0.001 0.000 0.338 275 F C 1.118 176.900 175.800 -0.031 0.000 1.100 275 F CA 0.256 58.225 58.000 -0.052 0.000 1.150 275 F CB 0.776 39.753 39.000 -0.038 0.000 1.101 275 F HN 0.503 nan 8.300 nan 0.000 0.548 276 G N 1.354 110.201 108.800 0.078 0.000 2.712 276 G HA2 -0.135 3.826 3.960 0.001 0.000 0.683 276 G HA3 -0.135 3.826 3.960 0.001 0.000 0.683 276 G C -0.806 174.107 174.900 0.022 0.000 1.320 276 G CA -1.258 43.868 45.100 0.043 0.000 0.847 276 G HN 0.028 nan 8.290 nan 0.000 0.553 277 R N 0.015 120.506 120.500 -0.015 0.000 2.539 277 R HA 0.355 4.696 4.340 0.001 0.000 0.275 277 R C 0.867 177.104 176.300 -0.105 0.000 1.077 277 R CA -0.561 55.512 56.100 -0.046 0.000 1.097 277 R CB 0.533 30.798 30.300 -0.058 0.000 1.018 277 R HN 0.556 nan 8.270 nan 0.000 0.483 278 R N 0.092 120.506 120.500 -0.143 0.000 2.522 278 R HA 0.254 4.594 4.340 0.001 0.000 0.284 278 R C 0.288 176.182 176.300 -0.677 0.000 1.032 278 R CA 0.873 56.794 56.100 -0.299 0.000 1.049 278 R CB 0.587 30.746 30.300 -0.234 0.000 0.956 278 R HN 0.858 nan 8.270 nan 0.000 0.422 279 G N 2.897 111.213 108.800 -0.806 0.000 2.623 279 G HA2 0.285 4.246 3.960 0.001 0.000 0.290 279 G HA3 0.285 4.246 3.960 0.001 0.000 0.290 279 G C -2.439 172.127 174.900 -0.557 0.000 1.437 279 G CA -0.910 43.692 45.100 -0.829 0.000 0.798 279 G HN 0.414 nan 8.290 nan 0.000 0.488 280 P HA 0.018 nan 4.420 nan 0.000 0.220 280 P C 0.242 177.509 177.300 -0.054 0.000 1.152 280 P CA 0.715 63.800 63.100 -0.024 0.000 0.812 280 P CB 0.243 31.971 31.700 0.046 0.000 0.792 281 E N 0.317 120.462 120.200 -0.092 0.000 2.438 281 E HA -0.032 4.319 4.350 0.001 0.000 0.261 281 E C 1.098 177.639 176.600 -0.098 0.000 1.103 281 E CA 0.091 56.439 56.400 -0.086 0.000 0.959 281 E CB -0.153 29.492 29.700 -0.091 0.000 0.958 281 E HN -0.091 nan 8.360 nan 0.000 0.447 282 Q N 0.391 120.125 119.800 -0.109 0.000 2.561 282 Q HA -0.065 4.275 4.340 0.001 0.000 0.217 282 Q C 0.956 176.853 176.000 -0.171 0.000 0.980 282 Q CA 1.537 57.260 55.803 -0.133 0.000 0.927 282 Q CB -0.171 28.479 28.738 -0.146 0.000 0.980 282 Q HN 0.788 nan 8.270 nan 0.000 0.525 283 T N -4.240 110.214 114.554 -0.167 0.000 2.969 283 T HA 0.220 4.570 4.350 0.001 0.000 0.250 283 T C 0.608 175.235 174.700 -0.123 0.000 1.021 283 T CA -0.360 61.619 62.100 -0.202 0.000 1.003 283 T CB 0.407 69.146 68.868 -0.215 0.000 1.040 283 T HN -0.109 nan 8.240 nan 0.000 0.492 284 Q N 1.297 121.036 119.800 -0.101 0.000 2.180 284 Q HA 0.697 5.038 4.340 0.001 0.000 0.241 284 Q C 0.501 176.463 176.000 -0.064 0.000 0.970 284 Q CA -0.563 55.195 55.803 -0.074 0.000 0.919 284 Q CB 0.821 29.497 28.738 -0.104 0.000 1.222 284 Q HN 0.420 nan 8.270 nan 0.000 0.482 285 G N 0.826 109.605 108.800 -0.035 0.000 2.599 285 G HA2 0.265 4.225 3.960 0.001 0.000 0.264 285 G HA3 0.265 4.225 3.960 0.001 0.000 0.264 285 G C 0.307 175.202 174.900 -0.008 0.000 1.200 285 G CA -0.333 44.765 45.100 -0.004 0.000 0.896 285 G HN 0.723 nan 8.290 nan 0.000 0.536 286 N N -1.282 117.473 118.700 0.092 0.000 2.160 286 N HA 0.111 4.851 4.740 0.001 0.000 0.226 286 N C -0.640 175.030 175.510 0.267 0.000 1.256 286 N CA -0.487 52.663 53.050 0.167 0.000 0.890 286 N CB 0.390 39.007 38.487 0.217 0.000 1.116 286 N HN 0.308 nan 8.380 nan 0.000 0.517 287 F N 1.568 121.561 119.950 0.071 0.000 2.469 287 F HA 0.694 5.221 4.527 0.001 0.000 0.332 287 F C 0.323 176.183 175.800 0.100 0.000 1.103 287 F CA 0.459 58.517 58.000 0.096 0.000 0.979 287 F CB 1.579 40.622 39.000 0.071 0.000 1.137 287 F HN 0.278 nan 8.300 nan 0.000 0.463 288 G N 4.811 113.464 108.800 -0.246 0.000 3.101 288 G HA2 0.189 4.149 3.960 0.001 0.000 0.672 288 G HA3 0.189 4.149 3.960 0.001 0.000 0.672 288 G C -1.832 173.180 174.900 0.186 0.000 1.331 288 G CA -0.594 44.450 45.100 -0.094 0.000 0.925 288 G HN 0.949 nan 8.290 nan 0.000 0.596 289 D N 0.732 121.361 120.400 0.383 0.000 2.529 289 D HA 0.364 5.004 4.640 0.001 0.000 0.273 289 D C 1.488 177.955 176.300 0.277 0.000 1.197 289 D CA -0.430 53.836 54.000 0.443 0.000 1.070 289 D CB 0.552 41.442 40.800 0.150 0.000 1.134 289 D HN 0.466 nan 8.370 nan 0.000 0.590 290 Q N -0.584 119.187 119.800 -0.049 0.000 2.077 290 Q HA -0.190 4.150 4.340 0.001 0.000 0.206 290 Q C 1.276 177.253 176.000 -0.040 0.000 0.989 290 Q CA 2.306 57.999 55.803 -0.183 0.000 0.853 290 Q CB -0.179 28.275 28.738 -0.474 0.000 0.907 290 Q HN 0.546 nan 8.270 nan 0.000 0.418 291 D N 0.390 120.789 120.400 -0.001 0.000 2.097 291 D HA -0.159 4.481 4.640 0.001 0.000 0.195 291 D C 1.683 177.958 176.300 -0.042 0.000 0.989 291 D CA 0.666 54.697 54.000 0.053 0.000 0.827 291 D CB -0.213 40.719 40.800 0.220 0.000 0.966 291 D HN 0.061 nan 8.370 nan 0.000 0.456 292 L N 0.619 121.701 121.223 -0.234 0.000 2.012 292 L HA -0.143 4.198 4.340 0.001 0.000 0.210 292 L C 1.775 178.542 176.870 -0.171 0.000 1.073 292 L CA 1.430 55.987 54.840 -0.472 0.000 0.748 292 L CB -0.508 41.135 42.059 -0.692 0.000 0.891 292 L HN 0.004 nan 8.230 nan 0.000 0.431 293 I N 0.616 121.164 120.570 -0.036 0.000 2.145 293 I HA -0.315 3.855 4.170 0.001 0.000 0.244 293 I C 2.725 178.834 176.117 -0.014 0.000 1.075 293 I CA 2.141 63.455 61.300 0.024 0.000 1.332 293 I CB -1.306 36.768 38.000 0.123 0.000 1.033 293 I HN 0.522 nan 8.210 nan 0.000 0.410 294 R N 0.328 120.820 120.500 -0.014 0.000 2.161 294 R HA -0.025 4.315 4.340 0.001 0.000 0.213 294 R C 1.673 177.962 176.300 -0.019 0.000 1.055 294 R CA 0.648 56.740 56.100 -0.013 0.000 0.996 294 R CB -0.382 29.918 30.300 0.000 0.000 0.901 294 R HN 0.383 nan 8.270 nan 0.000 0.456 295 Q N 0.419 120.206 119.800 -0.022 0.000 2.317 295 Q HA 0.225 4.565 4.340 0.001 0.000 0.220 295 Q C 0.908 176.870 176.000 -0.064 0.000 0.873 295 Q CA 0.264 56.068 55.803 0.000 0.000 0.936 295 Q CB 1.237 30.030 28.738 0.092 0.000 1.105 295 Q HN 0.494 nan 8.270 nan 0.000 0.520 296 G N 1.433 110.150 108.800 -0.140 0.000 2.634 296 G HA2 -0.460 3.501 3.960 0.001 0.000 0.318 296 G HA3 -0.460 3.501 3.960 0.001 0.000 0.318 296 G C 0.952 175.563 174.900 -0.482 0.000 1.207 296 G CA 1.211 46.143 45.100 -0.280 0.000 0.987 296 G HN 0.441 nan 8.290 nan 0.000 0.547 297 T N -1.609 112.605 114.554 -0.567 0.000 3.129 297 T HA 0.304 4.654 4.350 0.001 0.000 0.251 297 T C 1.183 175.766 174.700 -0.194 0.000 1.117 297 T CA 1.431 63.054 62.100 -0.795 0.000 1.034 297 T CB 0.301 68.795 68.868 -0.623 0.000 0.968 297 T HN 0.425 nan 8.240 nan 0.000 0.526 298 D N 0.201 120.570 120.400 -0.051 0.000 2.350 298 D HA 0.088 4.728 4.640 0.001 0.000 0.213 298 D C 0.137 176.519 176.300 0.136 0.000 1.031 298 D CA -0.183 53.845 54.000 0.047 0.000 0.861 298 D CB 0.068 40.885 40.800 0.030 0.000 0.926 298 D HN 0.544 nan 8.370 nan 0.000 0.520 299 Y N 2.010 122.328 120.300 0.029 0.000 2.597 299 Y HA -0.124 4.426 4.550 0.001 0.000 0.336 299 Y C 1.741 177.719 175.900 0.129 0.000 1.216 299 Y CA -0.197 57.965 58.100 0.103 0.000 1.463 299 Y CB 0.976 39.538 38.460 0.169 0.000 1.303 299 Y HN -0.350 nan 8.280 nan 0.000 0.576 300 K N 2.743 122.848 120.400 -0.491 0.000 2.152 300 K HA -0.166 4.154 4.320 0.001 0.000 0.206 300 K C 0.438 176.625 176.600 -0.687 0.000 1.048 300 K CA 1.794 57.736 56.287 -0.575 0.000 0.933 300 K CB -0.190 31.905 32.500 -0.675 0.000 0.721 300 K HN 0.747 nan 8.250 nan 0.000 0.447 301 H N -1.823 116.911 119.070 -0.559 0.000 2.490 301 H HA 0.014 4.571 4.556 0.001 0.000 0.285 301 H C 0.741 176.180 175.328 0.185 0.000 1.127 301 H CA -0.381 55.577 56.048 -0.150 0.000 0.993 301 H CB -0.305 29.396 29.762 -0.102 0.000 1.653 301 H HN 0.318 nan 8.280 nan 0.000 0.557 302 W N 2.603 124.008 121.300 0.174 0.000 2.352 302 W HA -0.074 4.586 4.660 0.001 0.000 0.322 302 W C -1.299 175.325 176.519 0.176 0.000 1.208 302 W CA 0.911 58.421 57.345 0.275 0.000 1.286 302 W CB -0.979 28.616 29.460 0.224 0.000 1.167 302 W HN 0.180 nan 8.180 nan 0.000 0.469 303 P HA -0.285 nan 4.420 nan 0.000 0.218 303 P C 1.502 178.691 177.300 -0.185 0.000 1.150 303 P CA 2.627 65.639 63.100 -0.147 0.000 0.841 303 P CB -0.515 31.179 31.700 -0.010 0.000 0.784 304 Q N -0.968 118.795 119.800 -0.062 0.000 2.245 304 Q HA -0.068 4.272 4.340 0.001 0.000 0.201 304 Q C 1.947 177.934 176.000 -0.022 0.000 0.955 304 Q CA 0.831 56.615 55.803 -0.031 0.000 0.870 304 Q CB -0.384 28.405 28.738 0.085 0.000 0.945 304 Q HN 0.207 nan 8.270 nan 0.000 0.461 305 I N 0.594 121.132 120.570 -0.054 0.000 2.193 305 I HA -0.167 4.004 4.170 0.001 0.000 0.240 305 I C 2.401 178.316 176.117 -0.337 0.000 1.084 305 I CA 0.877 62.140 61.300 -0.061 0.000 1.365 305 I CB -0.365 37.612 38.000 -0.038 0.000 1.064 305 I HN 0.260 nan 8.210 nan 0.000 0.410 306 A N 0.899 123.255 122.820 -0.773 0.000 2.032 306 A HA -0.295 4.025 4.320 0.001 0.000 0.221 306 A C 2.248 179.614 177.584 -0.363 0.000 1.165 306 A CA 2.011 53.647 52.037 -0.667 0.000 0.645 306 A CB -0.935 17.616 19.000 -0.749 0.000 0.807 306 A HN 0.694 nan 8.150 nan 0.000 0.453 307 Q N -1.597 117.954 119.800 -0.414 0.000 2.439 307 Q HA -0.098 4.243 4.340 0.001 0.000 0.211 307 Q C 1.059 176.722 176.000 -0.562 0.000 0.978 307 Q CA 1.463 56.979 55.803 -0.480 0.000 0.897 307 Q CB -0.467 27.905 28.738 -0.609 0.000 0.956 307 Q HN 0.666 nan 8.270 nan 0.000 0.483 308 F N 0.820 120.698 119.950 -0.120 0.000 2.746 308 F HA 0.393 4.920 4.527 0.001 0.000 0.297 308 F C 1.089 176.830 175.800 -0.097 0.000 1.113 308 F CA -0.319 57.628 58.000 -0.088 0.000 1.367 308 F CB 0.286 39.240 39.000 -0.076 0.000 1.111 308 F HN 0.044 nan 8.300 nan 0.000 0.590 309 A N 2.889 125.700 122.820 -0.015 0.000 2.491 309 A HA 0.261 4.581 4.320 0.001 0.000 0.261 309 A C -1.917 175.659 177.584 -0.012 0.000 1.101 309 A CA -1.266 50.752 52.037 -0.031 0.000 0.772 309 A CB -0.748 18.216 19.000 -0.061 0.000 1.043 309 A HN -0.037 nan 8.150 nan 0.000 0.501 310 P HA 0.069 nan 4.420 nan 0.000 0.264 310 P C 0.459 177.772 177.300 0.023 0.000 1.183 310 P CA 0.148 63.272 63.100 0.039 0.000 0.763 310 P CB 0.509 32.271 31.700 0.103 0.000 0.807 311 S N 1.697 117.418 115.700 0.034 0.000 2.626 311 S HA 0.335 4.806 4.470 0.001 0.000 0.257 311 S C 1.464 176.115 174.600 0.085 0.000 1.288 311 S CA -0.044 58.180 58.200 0.040 0.000 0.980 311 S CB 0.352 63.577 63.200 0.040 0.000 0.975 311 S HN 0.519 nan 8.310 nan 0.000 0.577 312 A N 0.846 123.722 122.820 0.094 0.000 1.854 312 A HA 0.025 4.346 4.320 0.001 0.000 0.214 312 A C 2.461 180.214 177.584 0.281 0.000 1.192 312 A CA 1.673 53.808 52.037 0.164 0.000 0.611 312 A CB -1.671 17.410 19.000 0.134 0.000 0.832 312 A HN 0.891 nan 8.150 nan 0.000 0.442 313 S N -0.270 115.543 115.700 0.188 0.000 2.368 313 S HA -0.189 4.282 4.470 0.001 0.000 0.226 313 S C 2.212 176.905 174.600 0.155 0.000 1.044 313 S CA 2.086 60.384 58.200 0.163 0.000 1.062 313 S CB -0.566 62.690 63.200 0.092 0.000 0.931 313 S HN 0.874 nan 8.310 nan 0.000 0.440 314 A N 0.430 123.318 122.820 0.114 0.000 1.902 314 A HA -0.019 4.301 4.320 0.001 0.000 0.217 314 A C 1.986 179.610 177.584 0.068 0.000 1.181 314 A CA 1.719 53.802 52.037 0.076 0.000 0.623 314 A CB -1.121 17.912 19.000 0.054 0.000 0.818 314 A HN 0.675 nan 8.150 nan 0.000 0.443 315 F N -0.331 119.584 119.950 -0.060 0.000 2.065 315 F HA -0.216 4.312 4.527 0.001 0.000 0.298 315 F C 1.826 177.512 175.800 -0.190 0.000 1.112 315 F CA 2.049 59.933 58.000 -0.192 0.000 1.212 315 F CB -0.442 38.361 39.000 -0.328 0.000 0.975 315 F HN 0.212 nan 8.300 nan 0.000 0.476 316 F N -0.309 119.640 119.950 -0.002 0.000 2.780 316 F HA 0.131 4.659 4.527 0.001 0.000 0.299 316 F C 2.344 178.093 175.800 -0.084 0.000 1.146 316 F CA 0.635 58.587 58.000 -0.080 0.000 1.428 316 F CB -0.338 38.704 39.000 0.070 0.000 1.115 316 F HN 0.104 nan 8.300 nan 0.000 0.583 317 G N -0.977 107.884 108.800 0.102 0.000 2.709 317 G HA2 0.009 3.969 3.960 0.001 0.000 0.208 317 G HA3 0.009 3.969 3.960 0.001 0.000 0.208 317 G C 1.521 176.412 174.900 -0.015 0.000 1.129 317 G CA 0.007 45.136 45.100 0.048 0.000 0.793 317 G HN 0.173 nan 8.290 nan 0.000 0.524 318 M N 0.815 120.381 119.600 -0.057 0.000 2.357 318 M HA 0.167 4.647 4.480 0.001 0.000 0.266 318 M C 1.017 177.230 176.300 -0.145 0.000 1.095 318 M CA 0.304 55.554 55.300 -0.082 0.000 1.156 318 M CB 0.187 32.745 32.600 -0.069 0.000 1.365 318 M HN -0.031 nan 8.290 nan 0.000 0.447 319 S N 0.916 116.468 115.700 -0.246 0.000 2.614 319 S HA 0.283 4.754 4.470 0.001 0.000 0.265 319 S C 0.226 174.668 174.600 -0.263 0.000 1.303 319 S CA -0.464 57.540 58.200 -0.326 0.000 1.000 319 S CB 0.545 63.375 63.200 -0.617 0.000 0.935 319 S HN 0.265 nan 8.310 nan 0.000 0.551 320 R N 1.646 121.944 120.500 -0.337 0.000 2.215 320 R HA 0.384 4.724 4.340 0.001 0.000 0.337 320 R C -0.823 175.389 176.300 -0.147 0.000 1.010 320 R CA -0.418 55.505 56.100 -0.296 0.000 0.871 320 R CB 0.299 30.255 30.300 -0.573 0.000 1.134 320 R HN 0.418 nan 8.270 nan 0.000 0.477 321 I N 1.757 122.304 120.570 -0.039 0.000 2.428 321 I HA 0.458 4.628 4.170 0.001 0.000 0.296 321 I C 0.952 177.125 176.117 0.092 0.000 0.985 321 I CA -0.310 61.025 61.300 0.058 0.000 1.260 321 I CB 1.439 39.516 38.000 0.129 0.000 1.389 321 I HN 0.644 nan 8.210 nan 0.000 0.484 322 G N 4.790 113.665 108.800 0.123 0.000 2.798 322 G HA2 0.714 4.674 3.960 0.001 0.000 0.286 322 G HA3 0.714 4.674 3.960 0.001 0.000 0.286 322 G C -1.617 173.366 174.900 0.139 0.000 1.389 322 G CA -0.551 44.618 45.100 0.115 0.000 0.894 322 G HN 0.396 nan 8.290 nan 0.000 0.488 323 M N 0.440 120.113 119.600 0.121 0.000 2.213 323 M HA 0.660 5.140 4.480 0.001 0.000 0.286 323 M C -1.451 174.925 176.300 0.126 0.000 1.008 323 M CA -0.598 54.783 55.300 0.135 0.000 0.937 323 M CB 2.218 34.883 32.600 0.108 0.000 1.600 323 M HN 0.438 nan 8.290 nan 0.000 0.450 324 E N 2.731 123.031 120.200 0.167 0.000 2.248 324 E HA 0.768 5.119 4.350 0.001 0.000 0.267 324 E C -1.768 174.952 176.600 0.199 0.000 0.877 324 E CA -0.498 55.994 56.400 0.153 0.000 0.759 324 E CB 2.068 31.843 29.700 0.125 0.000 1.182 324 E HN 0.507 nan 8.360 nan 0.000 0.418 325 V N 2.386 122.386 119.914 0.144 0.000 2.667 325 V HA 0.812 4.932 4.120 0.001 0.000 0.308 325 V C 0.110 176.288 176.094 0.139 0.000 1.048 325 V CA -0.559 61.826 62.300 0.142 0.000 0.928 325 V CB 1.883 33.758 31.823 0.087 0.000 1.004 325 V HN 0.741 nan 8.190 nan 0.000 0.444 326 T N 2.892 117.540 114.554 0.158 0.000 2.749 326 T HA 0.432 4.782 4.350 0.001 0.000 0.310 326 T C -2.425 172.358 174.700 0.138 0.000 1.496 326 T CA -0.675 61.522 62.100 0.160 0.000 1.006 326 T CB 1.994 71.022 68.868 0.268 0.000 1.457 326 T HN 0.464 nan 8.240 nan 0.000 0.497 327 P HA 0.082 nan 4.420 nan 0.000 0.225 327 P C 0.916 178.289 177.300 0.123 0.000 1.148 327 P CA 0.659 63.814 63.100 0.092 0.000 0.779 327 P CB 0.207 31.948 31.700 0.069 0.000 0.780 328 S N -1.852 113.977 115.700 0.215 0.000 2.456 328 S HA 0.423 4.894 4.470 0.001 0.000 0.224 328 S C 1.117 175.834 174.600 0.196 0.000 1.035 328 S CA 0.498 58.870 58.200 0.287 0.000 0.940 328 S CB 0.220 63.738 63.200 0.529 0.000 0.799 328 S HN 0.354 nan 8.310 nan 0.000 0.508 329 G N 0.125 109.033 108.800 0.180 0.000 2.313 329 G HA2 0.381 4.341 3.960 0.001 0.000 0.296 329 G HA3 0.381 4.341 3.960 0.001 0.000 0.296 329 G C -1.593 173.259 174.900 -0.079 0.000 1.356 329 G CA -0.826 44.188 45.100 -0.143 0.000 0.833 329 G HN -0.073 nan 8.290 nan 0.000 0.552 330 T N 0.975 115.396 114.554 -0.222 0.000 2.749 330 T HA 0.559 4.909 4.350 0.001 0.000 0.287 330 T C -1.171 173.428 174.700 -0.169 0.000 0.970 330 T CA 0.227 62.288 62.100 -0.064 0.000 0.980 330 T CB 0.331 69.177 68.868 -0.038 0.000 0.924 330 T HN 0.382 nan 8.240 nan 0.000 0.456 331 W N 3.070 124.400 121.300 0.050 0.000 2.702 331 W HA 0.582 5.242 4.660 0.000 0.000 0.331 331 W C -0.530 176.038 176.519 0.080 0.000 1.049 331 W CA -1.099 56.283 57.345 0.062 0.000 1.230 331 W CB 0.904 30.389 29.460 0.042 0.000 1.408 331 W HN 0.357 nan 8.180 nan 0.000 0.492 332 L N 4.300 125.722 121.223 0.332 0.000 2.385 332 L HA 0.376 4.717 4.340 0.001 0.000 0.281 332 L C 0.604 177.659 176.870 0.308 0.000 1.106 332 L CA 0.243 55.262 54.840 0.299 0.000 0.856 332 L CB -0.247 41.998 42.059 0.309 0.000 1.186 332 L HN 0.466 nan 8.230 nan 0.000 0.453 333 T N 2.688 117.375 114.554 0.222 0.000 2.882 333 T HA 0.540 4.890 4.350 0.001 0.000 0.287 333 T C -0.542 174.259 174.700 0.168 0.000 0.992 333 T CA -0.450 61.726 62.100 0.127 0.000 1.076 333 T CB 0.964 69.871 68.868 0.064 0.000 0.961 333 T HN 0.532 nan 8.240 nan 0.000 0.490 334 Y N 0.685 121.042 120.300 0.095 0.000 2.386 334 Y HA 0.700 5.250 4.550 0.001 0.000 0.334 334 Y C -0.716 175.219 175.900 0.058 0.000 1.002 334 Y CA -1.340 56.764 58.100 0.007 0.000 1.068 334 Y CB 0.966 39.406 38.460 -0.033 0.000 1.203 334 Y HN 1.117 nan 8.280 nan 0.000 0.443 335 H N 1.663 120.753 119.070 0.032 0.000 2.851 335 H HA 0.982 5.539 4.556 0.001 0.000 0.372 335 H C -0.711 174.618 175.328 0.002 0.000 1.158 335 H CA -0.816 55.238 56.048 0.011 0.000 1.159 335 H CB 2.172 31.906 29.762 -0.046 0.000 1.757 335 H HN 1.160 nan 8.280 nan 0.000 0.546 336 G N 0.197 109.026 108.800 0.047 0.000 2.550 336 G HA2 0.663 4.623 3.960 0.001 0.000 0.293 336 G HA3 0.663 4.623 3.960 0.001 0.000 0.293 336 G C -1.834 173.082 174.900 0.027 0.000 1.402 336 G CA -0.557 44.519 45.100 -0.040 0.000 0.784 336 G HN 1.035 nan 8.290 nan 0.000 0.482 337 A N -0.786 122.036 122.820 0.003 0.000 2.515 337 A HA 0.876 5.197 4.320 0.001 0.000 0.296 337 A C -1.263 176.327 177.584 0.011 0.000 1.094 337 A CA -0.629 51.416 52.037 0.013 0.000 0.718 337 A CB 1.409 20.421 19.000 0.019 0.000 1.307 337 A HN 0.828 nan 8.150 nan 0.000 0.408 338 I N 0.948 121.528 120.570 0.017 0.000 2.447 338 I HA 0.314 4.485 4.170 0.001 0.000 0.287 338 I C -0.067 176.074 176.117 0.040 0.000 1.023 338 I CA -0.600 60.724 61.300 0.041 0.000 1.083 338 I CB 2.092 40.135 38.000 0.071 0.000 1.245 338 I HN 0.700 nan 8.210 nan 0.000 0.434 339 K N 5.724 126.159 120.400 0.058 0.000 2.402 339 K HA 0.274 4.594 4.320 0.001 0.000 0.285 339 K C -0.839 175.832 176.600 0.118 0.000 1.054 339 K CA -0.340 55.987 56.287 0.065 0.000 1.001 339 K CB 0.348 32.878 32.500 0.050 0.000 0.946 339 K HN 0.371 nan 8.250 nan 0.000 0.473 340 L N 3.876 125.171 121.223 0.121 0.000 2.380 340 L HA 0.086 4.427 4.340 0.001 0.000 0.273 340 L C 0.199 177.182 176.870 0.189 0.000 1.138 340 L CA 0.249 55.230 54.840 0.235 0.000 0.832 340 L CB 0.884 43.104 42.059 0.269 0.000 1.124 340 L HN 0.606 nan 8.230 nan 0.000 0.454 341 D N 2.226 122.735 120.400 0.183 0.000 2.422 341 D HA -0.014 4.627 4.640 0.001 0.000 0.227 341 D C 0.892 177.073 176.300 -0.199 0.000 1.190 341 D CA -0.280 53.728 54.000 0.015 0.000 0.905 341 D CB 0.529 41.361 40.800 0.054 0.000 1.034 341 D HN 0.561 nan 8.370 nan 0.000 0.507 342 D N 3.060 123.099 120.400 -0.602 0.000 2.239 342 D HA -0.261 4.379 4.640 0.001 0.000 0.202 342 D C 0.379 176.382 176.300 -0.495 0.000 0.993 342 D CA 0.996 54.285 54.000 -1.183 0.000 0.874 342 D CB -0.155 40.026 40.800 -1.033 0.000 0.922 342 D HN 0.376 nan 8.370 nan 0.000 0.464 343 K N 0.836 121.091 120.400 -0.241 0.000 2.968 343 K HA 0.094 4.414 4.320 0.001 0.000 0.249 343 K C -0.046 176.531 176.600 -0.039 0.000 1.062 343 K CA -0.105 56.116 56.287 -0.110 0.000 1.215 343 K CB 0.165 32.620 32.500 -0.074 0.000 1.097 343 K HN 0.143 nan 8.250 nan 0.000 0.462 344 D N -0.160 120.239 120.400 -0.002 0.000 2.498 344 D HA 0.167 4.808 4.640 0.001 0.000 0.247 344 D C -1.994 174.370 176.300 0.107 0.000 1.070 344 D CA -2.429 51.612 54.000 0.068 0.000 0.842 344 D CB 2.053 42.926 40.800 0.121 0.000 1.361 344 D HN -0.188 nan 8.370 nan 0.000 0.484 345 P HA -0.139 nan 4.420 nan 0.000 0.215 345 P C 0.954 178.329 177.300 0.125 0.000 1.157 345 P CA 1.280 64.433 63.100 0.088 0.000 0.874 345 P CB 0.338 32.072 31.700 0.057 0.000 0.790 346 Q N -2.324 117.550 119.800 0.124 0.000 2.541 346 Q HA -0.103 4.237 4.340 0.001 0.000 0.215 346 Q C 1.600 177.707 176.000 0.179 0.000 0.977 346 Q CA 0.320 56.198 55.803 0.125 0.000 0.934 346 Q CB -0.942 27.859 28.738 0.105 0.000 0.988 346 Q HN 0.162 nan 8.270 nan 0.000 0.521 347 F N 0.815 120.804 119.950 0.065 0.000 2.115 347 F HA -0.333 4.194 4.527 0.001 0.000 0.300 347 F C 1.522 177.351 175.800 0.048 0.000 1.092 347 F CA 1.692 59.734 58.000 0.069 0.000 1.245 347 F CB 0.154 39.183 39.000 0.049 0.000 0.995 347 F HN -0.080 nan 8.300 nan 0.000 0.481 348 K N 0.206 120.564 120.400 -0.069 0.000 2.116 348 K HA -0.081 4.239 4.320 0.001 0.000 0.203 348 K C 1.868 178.389 176.600 -0.133 0.000 1.052 348 K CA 1.219 57.388 56.287 -0.197 0.000 0.952 348 K CB -0.758 31.717 32.500 -0.043 0.000 0.729 348 K HN 0.294 nan 8.250 nan 0.000 0.446 349 D N 0.664 121.037 120.400 -0.045 0.000 2.123 349 D HA -0.143 4.498 4.640 0.001 0.000 0.196 349 D C 1.173 177.456 176.300 -0.029 0.000 0.992 349 D CA 1.445 55.426 54.000 -0.031 0.000 0.833 349 D CB -0.179 40.623 40.800 0.004 0.000 0.954 349 D HN 0.263 nan 8.370 nan 0.000 0.455 350 N N -0.589 118.115 118.700 0.008 0.000 2.043 350 N HA -0.165 4.576 4.740 0.001 0.000 0.193 350 N C 1.919 177.375 175.510 -0.090 0.000 1.037 350 N CA 1.156 54.235 53.050 0.048 0.000 0.851 350 N CB -0.086 38.510 38.487 0.181 0.000 1.027 350 N HN 0.018 nan 8.380 nan 0.000 0.422 351 V N 1.746 121.511 119.914 -0.249 0.000 2.407 351 V HA -0.174 3.947 4.120 0.001 0.000 0.248 351 V C 1.961 177.965 176.094 -0.150 0.000 1.055 351 V CA 1.284 63.422 62.300 -0.270 0.000 1.049 351 V CB -0.434 31.135 31.823 -0.423 0.000 0.662 351 V HN 0.277 nan 8.190 nan 0.000 0.455 352 I N -0.603 119.890 120.570 -0.129 0.000 2.163 352 I HA -0.205 3.965 4.170 0.001 0.000 0.243 352 I C 2.413 178.492 176.117 -0.064 0.000 1.085 352 I CA 1.760 63.005 61.300 -0.093 0.000 1.347 352 I CB -1.212 36.736 38.000 -0.087 0.000 1.044 352 I HN 0.360 nan 8.210 nan 0.000 0.408 353 L N 0.806 122.013 121.223 -0.027 0.000 1.976 353 L HA -0.163 4.178 4.340 0.001 0.000 0.209 353 L C 2.515 179.468 176.870 0.138 0.000 1.071 353 L CA 1.733 56.607 54.840 0.056 0.000 0.746 353 L CB -0.829 41.290 42.059 0.100 0.000 0.890 353 L HN 0.101 nan 8.230 nan 0.000 0.432 354 L N -0.443 120.861 121.223 0.135 0.000 1.963 354 L HA -0.316 4.024 4.340 0.001 0.000 0.220 354 L C 2.379 179.322 176.870 0.122 0.000 1.076 354 L CA 1.833 56.797 54.840 0.208 0.000 0.772 354 L CB -1.487 40.618 42.059 0.077 0.000 0.892 354 L HN 0.364 nan 8.230 nan 0.000 0.435 355 N N 0.821 119.532 118.700 0.017 0.000 2.096 355 N HA -0.283 4.457 4.740 0.001 0.000 0.195 355 N C 1.773 177.234 175.510 -0.082 0.000 1.017 355 N CA 2.058 55.091 53.050 -0.028 0.000 0.870 355 N CB -0.494 37.961 38.487 -0.053 0.000 1.024 355 N HN 0.443 nan 8.380 nan 0.000 0.434 356 K N 0.306 120.630 120.400 -0.127 0.000 2.211 356 K HA -0.156 4.165 4.320 0.001 0.000 0.204 356 K C 1.305 177.656 176.600 -0.417 0.000 1.047 356 K CA 1.327 57.459 56.287 -0.258 0.000 0.935 356 K CB 0.019 32.349 32.500 -0.283 0.000 0.728 356 K HN 0.373 nan 8.250 nan 0.000 0.452 357 H N -0.570 118.364 119.070 -0.227 0.000 2.639 357 H HA 0.201 4.758 4.556 0.001 0.000 0.267 357 H C 0.260 175.308 175.328 -0.467 0.000 0.958 357 H CA 0.017 55.756 56.048 -0.515 0.000 1.221 357 H CB 0.381 29.473 29.762 -1.118 0.000 1.446 357 H HN 0.096 nan 8.280 nan 0.000 0.512 358 I N 2.263 122.770 120.570 -0.105 0.000 2.471 358 I HA -0.085 4.085 4.170 0.001 0.000 0.286 358 I C 0.403 176.512 176.117 -0.015 0.000 1.079 358 I CA 0.292 61.624 61.300 0.054 0.000 1.398 358 I CB 0.501 38.592 38.000 0.152 0.000 1.403 358 I HN 0.058 nan 8.210 nan 0.000 0.530 359 D N 4.014 124.426 120.400 0.020 0.000 2.983 359 D HA -0.253 4.388 4.640 0.001 0.000 0.225 359 D C 1.329 177.430 176.300 -0.331 0.000 1.174 359 D CA 1.067 54.993 54.000 -0.122 0.000 0.831 359 D CB -0.475 40.251 40.800 -0.124 0.000 1.104 359 D HN 0.730 nan 8.370 nan 0.000 0.421 360 A N 0.050 122.765 122.820 -0.175 0.000 1.883 360 A HA -0.226 4.095 4.320 0.001 0.000 0.217 360 A C 1.963 179.354 177.584 -0.321 0.000 1.186 360 A CA 2.038 54.019 52.037 -0.094 0.000 0.624 360 A CB -1.088 18.010 19.000 0.164 0.000 0.822 360 A HN 0.616 nan 8.150 nan 0.000 0.444 361 Y N 0.356 120.198 120.300 -0.764 0.000 2.387 361 Y HA -0.270 4.280 4.550 0.001 0.000 0.280 361 Y C 1.665 177.265 175.900 -0.500 0.000 1.196 361 Y CA 1.564 58.840 58.100 -1.373 0.000 1.322 361 Y CB -0.702 37.217 38.460 -0.900 0.000 0.970 361 Y HN 0.277 nan 8.280 nan 0.000 0.564 362 K N 0.113 119.953 120.400 -0.933 0.000 2.097 362 K HA -0.089 4.231 4.320 0.001 0.000 0.205 362 K C 1.553 178.060 176.600 -0.155 0.000 1.050 362 K CA 1.761 57.709 56.287 -0.564 0.000 0.938 362 K CB -0.285 31.896 32.500 -0.532 0.000 0.718 362 K HN 0.594 nan 8.250 nan 0.000 0.442 363 T N -1.184 113.346 114.554 -0.040 0.000 3.243 363 T HA 0.213 4.563 4.350 0.001 0.000 0.264 363 T C -0.063 174.784 174.700 0.246 0.000 1.000 363 T CA -0.628 61.517 62.100 0.076 0.000 0.901 363 T CB -0.342 68.546 68.868 0.033 0.000 1.083 363 T HN -0.226 nan 8.240 nan 0.000 0.559 364 F N 3.456 123.396 119.950 -0.016 0.000 2.443 364 F HA 0.534 5.062 4.527 0.001 0.000 0.353 364 F C -1.426 174.381 175.800 0.011 0.000 1.101 364 F CA -2.651 55.356 58.000 0.012 0.000 1.226 364 F CB 0.199 39.231 39.000 0.054 0.000 1.140 364 F HN 0.193 nan 8.300 nan 0.000 0.557 365 P HA 0.000 nan 4.420 nan 0.000 0.216 365 P CA 0.000 63.139 63.100 0.066 0.000 0.800 365 P CB 0.000 31.707 31.700 0.012 0.000 0.726